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 2phl_1_C DATA FIRST_RESID 10 DATA SEQUENCE QDNPFYFNSD NSWNTLFKNQ YGHIRVLQRF DQQSKRLQNL EDYRLVEFRS DATA SEQUENCE KPETLLLPQQ ADAELLLVVR SGSAILVLVK PDDRREYFFL TSDNPIFSDH DATA SEQUENCE QKIPAGTIFY LVNPDPKEDL RIIQLAMPVN NPQIHEFFLS STEAQQSYLQ DATA SEQUENCE EFSKHILEAS FNSKFEEINR VLFEEEGQQE GVIVNIDSEQ IKELSKHAKS DATA SEQUENCE SXXXXXXXXX NTIGNEFGNL TERTDNSLNV LISSIEMEEG ALFVPHYYSK DATA SEQUENCE AIVILVVNEG EAHVELVGPK GXXETLEYES YRAELSKDDV FVIPAAYPVA DATA SEQUENCE IKATSNVNFT GFGINANNNN RNLLAGKTDN VISSIGRALD GKDVLGLTFS DATA SEQUENCE GSGDEVMKLI NKQSGSYFVD AH 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 10 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 10 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 11 D N 2.151 122.556 120.400 0.009 0.000 2.303 11 D HA -0.197 4.443 4.640 0.001 0.000 0.190 11 D C 0.695 177.062 176.300 0.113 0.000 1.011 11 D CA 1.890 55.924 54.000 0.056 0.000 0.860 11 D CB -0.548 40.293 40.800 0.067 0.000 0.961 11 D HN 0.221 nan 8.370 nan 0.000 0.453 12 N N 0.447 119.217 118.700 0.117 0.000 2.483 12 N HA 0.202 4.942 4.740 0.001 0.000 0.267 12 N C -2.141 173.333 175.510 -0.060 0.000 0.998 12 N CA -2.131 51.038 53.050 0.198 0.000 0.918 12 N CB 2.047 40.727 38.487 0.323 0.000 1.215 12 N HN -0.118 nan 8.380 nan 0.000 0.500 13 P HA 0.036 nan 4.420 nan 0.000 0.233 13 P C 0.415 177.241 177.300 -0.790 0.000 1.167 13 P CA 0.633 63.353 63.100 -0.633 0.000 0.770 13 P CB 0.048 31.275 31.700 -0.788 0.000 0.837 14 F N -1.993 117.795 119.950 -0.271 0.000 2.765 14 F HA 0.175 4.702 4.527 0.001 0.000 0.302 14 F C 1.134 176.735 175.800 -0.332 0.000 1.111 14 F CA -0.415 57.345 58.000 -0.400 0.000 1.359 14 F CB -0.673 37.892 39.000 -0.725 0.000 1.097 14 F HN -0.146 nan 8.300 nan 0.000 0.577 15 Y N 0.409 120.615 120.300 -0.156 0.000 2.342 15 Y HA 0.533 5.084 4.550 0.001 0.000 0.334 15 Y C -1.475 174.343 175.900 -0.136 0.000 1.067 15 Y CA -2.542 55.637 58.100 0.131 0.000 1.128 15 Y CB 0.545 39.178 38.460 0.287 0.000 1.200 15 Y HN -0.107 nan 8.280 nan 0.000 0.464 16 F N 5.509 125.280 119.950 -0.299 0.000 2.430 16 F HA 0.264 4.791 4.527 0.000 0.000 0.362 16 F C 0.127 175.589 175.800 -0.563 0.000 1.103 16 F CA -1.042 56.720 58.000 -0.396 0.000 1.045 16 F CB 0.744 39.617 39.000 -0.210 0.000 1.276 16 F HN 0.502 nan 8.300 nan 0.000 0.444 17 N N 1.546 119.901 118.700 -0.575 0.000 2.475 17 N HA -0.039 4.701 4.740 0.001 0.000 0.267 17 N C 1.200 176.711 175.510 0.002 0.000 1.169 17 N CA 0.456 53.316 53.050 -0.317 0.000 0.947 17 N CB 1.311 39.685 38.487 -0.188 0.000 1.061 17 N HN 0.671 nan 8.380 nan 0.000 0.466 18 S N 3.141 118.944 115.700 0.170 0.000 2.383 18 S HA -0.183 4.287 4.470 0.001 0.000 0.229 18 S C 1.062 175.840 174.600 0.296 0.000 1.030 18 S CA 1.025 59.451 58.200 0.377 0.000 1.002 18 S CB -0.113 63.296 63.200 0.349 0.000 0.829 18 S HN 0.591 nan 8.310 nan 0.000 0.467 19 D N 3.182 123.677 120.400 0.159 0.000 2.106 19 D HA -0.125 4.516 4.640 0.001 0.000 0.191 19 D C 1.321 177.679 176.300 0.096 0.000 0.997 19 D CA 1.614 55.680 54.000 0.110 0.000 0.834 19 D CB -0.465 40.381 40.800 0.075 0.000 0.956 19 D HN 0.779 nan 8.370 nan 0.000 0.448 20 N N -0.689 118.046 118.700 0.060 0.000 2.458 20 N HA 0.114 4.855 4.740 0.001 0.000 0.274 20 N C 0.012 175.522 175.510 -0.001 0.000 1.242 20 N CA -0.033 53.033 53.050 0.028 0.000 0.904 20 N CB 1.182 39.671 38.487 0.002 0.000 1.206 20 N HN -0.130 nan 8.380 nan 0.000 0.510 21 S N -0.815 114.889 115.700 0.006 0.000 2.631 21 S HA 0.202 4.672 4.470 0.001 0.000 0.246 21 S C -0.413 174.016 174.600 -0.284 0.000 1.068 21 S CA -0.447 57.669 58.200 -0.140 0.000 0.995 21 S CB 0.377 63.462 63.200 -0.192 0.000 0.944 21 S HN 0.355 nan 8.310 nan 0.000 0.529 22 W N 3.049 124.352 121.300 0.005 0.000 2.496 22 W HA 0.550 5.211 4.660 0.000 0.000 0.327 22 W C -0.123 176.400 176.519 0.008 0.000 1.086 22 W CA -0.619 56.730 57.345 0.007 0.000 1.222 22 W CB 0.578 30.055 29.460 0.027 0.000 1.304 22 W HN -0.057 nan 8.180 nan 0.000 0.547 23 N N 1.582 120.425 118.700 0.239 0.000 2.342 23 N HA 0.272 5.012 4.740 0.001 0.000 0.293 23 N C -0.989 174.627 175.510 0.176 0.000 1.026 23 N CA -0.529 52.611 53.050 0.151 0.000 0.857 23 N CB 1.893 40.429 38.487 0.081 0.000 1.256 23 N HN 0.208 nan 8.380 nan 0.000 0.484 24 T N 2.381 117.015 114.554 0.133 0.000 2.799 24 T HA 0.097 4.448 4.350 0.001 0.000 0.296 24 T C 1.650 176.433 174.700 0.139 0.000 0.947 24 T CA -0.201 61.978 62.100 0.132 0.000 1.141 24 T CB 1.077 69.983 68.868 0.064 0.000 0.891 24 T HN 0.308 nan 8.240 nan 0.000 0.533 25 L N 2.544 123.883 121.223 0.193 0.000 2.168 25 L HA 0.412 4.752 4.340 0.001 0.000 0.203 25 L C 0.068 177.104 176.870 0.276 0.000 1.078 25 L CA 1.116 56.082 54.840 0.210 0.000 0.780 25 L CB 0.214 42.414 42.059 0.235 0.000 0.939 25 L HN 0.596 nan 8.230 nan 0.000 0.451 26 F N 0.002 120.017 119.950 0.107 0.000 2.654 26 F HA 0.468 4.996 4.527 0.000 0.000 0.308 26 F C -0.914 174.953 175.800 0.113 0.000 1.108 26 F CA -0.961 57.085 58.000 0.076 0.000 0.957 26 F CB 1.184 40.212 39.000 0.047 0.000 1.309 26 F HN -0.268 nan 8.300 nan 0.000 0.446 27 K N 3.938 123.878 120.400 -0.767 0.000 2.589 27 K HA 0.507 4.827 4.320 0.001 0.000 0.265 27 K C -2.142 174.035 176.600 -0.706 0.000 0.935 27 K CA -0.606 55.397 56.287 -0.473 0.000 0.850 27 K CB 1.745 34.120 32.500 -0.208 0.000 1.372 27 K HN 0.968 nan 8.250 nan 0.000 0.420 28 N N 0.923 119.390 118.700 -0.388 0.000 3.339 28 N HA -0.003 4.737 4.740 0.001 0.000 0.275 28 N C 0.155 175.581 175.510 -0.139 0.000 1.514 28 N CA -0.474 52.418 53.050 -0.263 0.000 0.879 28 N CB 0.319 38.671 38.487 -0.224 0.000 1.557 28 N HN 0.583 nan 8.380 nan 0.000 0.524 29 Q N -0.991 118.702 119.800 -0.179 0.000 2.197 29 Q HA -0.157 4.184 4.340 0.001 0.000 0.207 29 Q C 0.651 176.430 176.000 -0.369 0.000 0.984 29 Q CA 2.056 57.666 55.803 -0.322 0.000 0.869 29 Q CB -0.733 27.710 28.738 -0.491 0.000 0.906 29 Q HN 0.643 nan 8.270 nan 0.000 0.426 30 Y N 0.174 120.484 120.300 0.016 0.000 2.490 30 Y HA 0.293 4.844 4.550 0.000 0.000 0.285 30 Y C 1.337 177.245 175.900 0.015 0.000 1.117 30 Y CA 0.557 58.677 58.100 0.034 0.000 1.262 30 Y CB 0.565 39.070 38.460 0.075 0.000 1.043 30 Y HN 0.267 nan 8.280 nan 0.000 0.553 31 G N -1.485 107.398 108.800 0.138 0.000 2.335 31 G HA2 0.395 4.356 3.960 0.001 0.000 0.291 31 G HA3 0.395 4.356 3.960 0.001 0.000 0.291 31 G C -1.814 173.145 174.900 0.099 0.000 1.261 31 G CA -0.506 44.607 45.100 0.023 0.000 0.871 31 G HN 0.250 nan 8.290 nan 0.000 0.491 32 H N -1.639 117.407 119.070 -0.040 0.000 3.037 32 H HA 0.627 5.183 4.556 0.000 0.000 0.336 32 H C -1.935 173.492 175.328 0.165 0.000 1.323 32 H CA -0.921 55.163 56.048 0.059 0.000 1.159 32 H CB 1.198 30.935 29.762 -0.041 0.000 1.882 32 H HN 0.665 nan 8.280 nan 0.000 0.535 33 I N 1.909 122.695 120.570 0.360 0.000 2.447 33 I HA 0.481 4.651 4.170 0.001 0.000 0.287 33 I C -0.363 175.951 176.117 0.330 0.000 1.023 33 I CA -0.509 61.010 61.300 0.365 0.000 1.083 33 I CB 2.126 40.378 38.000 0.420 0.000 1.245 33 I HN 0.326 nan 8.210 nan 0.000 0.434 34 R N 3.909 124.590 120.500 0.303 0.000 2.803 34 R HA 0.836 5.176 4.340 0.001 0.000 0.276 34 R C -1.390 175.160 176.300 0.416 0.000 0.978 34 R CA -0.776 55.521 56.100 0.328 0.000 0.939 34 R CB 2.823 33.287 30.300 0.275 0.000 1.179 34 R HN 0.351 nan 8.270 nan 0.000 0.472 35 V N 3.280 123.436 119.914 0.404 0.000 2.540 35 V HA 0.345 4.465 4.120 0.001 0.000 0.302 35 V C -0.609 175.574 176.094 0.149 0.000 1.035 35 V CA -0.931 61.536 62.300 0.280 0.000 0.873 35 V CB 1.745 33.646 31.823 0.130 0.000 0.992 35 V HN 0.538 nan 8.190 nan 0.000 0.428 36 L N 4.477 125.593 121.223 -0.178 0.000 2.417 36 L HA 0.382 4.723 4.340 0.001 0.000 0.268 36 L C 0.757 177.331 176.870 -0.495 0.000 1.158 36 L CA 0.420 54.817 54.840 -0.737 0.000 0.819 36 L CB 1.207 42.545 42.059 -1.202 0.000 1.112 36 L HN 0.896 nan 8.230 nan 0.000 0.458 37 Q N 3.730 123.243 119.800 -0.479 0.000 2.474 37 Q HA 0.173 4.513 4.340 0.001 0.000 0.256 37 Q C -0.457 175.286 176.000 -0.428 0.000 1.048 37 Q CA -0.257 55.356 55.803 -0.317 0.000 0.922 37 Q CB 0.329 28.951 28.738 -0.193 0.000 1.288 37 Q HN 0.482 nan 8.270 nan 0.000 0.484 38 R N 1.006 121.346 120.500 -0.267 0.000 2.640 38 R HA -0.028 4.312 4.340 0.001 0.000 0.270 38 R C 0.417 176.583 176.300 -0.223 0.000 1.024 38 R CA 0.178 56.137 56.100 -0.234 0.000 1.085 38 R CB 0.151 30.399 30.300 -0.085 0.000 0.963 38 R HN 0.714 nan 8.270 nan 0.000 0.426 39 F N 1.602 121.520 119.950 -0.053 0.000 2.102 39 F HA -0.231 4.297 4.527 0.001 0.000 0.298 39 F C 2.340 178.179 175.800 0.064 0.000 1.105 39 F CA 1.818 59.819 58.000 0.002 0.000 1.239 39 F CB -0.297 38.677 39.000 -0.043 0.000 0.991 39 F HN 0.629 nan 8.300 nan 0.000 0.474 40 D N -0.479 120.040 120.400 0.199 0.000 2.219 40 D HA -0.167 4.474 4.640 0.001 0.000 0.205 40 D C 1.574 177.908 176.300 0.055 0.000 0.970 40 D CA 0.867 54.932 54.000 0.107 0.000 0.851 40 D CB -0.661 40.184 40.800 0.075 0.000 0.943 40 D HN 0.255 nan 8.370 nan 0.000 0.488 41 Q N 0.423 120.244 119.800 0.036 0.000 2.291 41 Q HA -0.125 4.216 4.340 0.001 0.000 0.205 41 Q C 2.141 178.139 176.000 -0.003 0.000 0.970 41 Q CA 0.902 56.708 55.803 0.005 0.000 0.876 41 Q CB -0.392 28.336 28.738 -0.016 0.000 0.935 41 Q HN 0.673 nan 8.270 nan 0.000 0.455 42 Q N -0.404 119.412 119.800 0.026 0.000 2.008 42 Q HA 0.010 4.350 4.340 0.001 0.000 0.196 42 Q C 0.136 176.088 176.000 -0.081 0.000 0.973 42 Q CA 0.839 56.619 55.803 -0.038 0.000 0.826 42 Q CB 0.396 29.112 28.738 -0.037 0.000 0.894 42 Q HN 0.107 nan 8.270 nan 0.000 0.439 43 S N -1.206 114.465 115.700 -0.048 0.000 2.548 43 S HA 0.363 4.833 4.470 0.001 0.000 0.276 43 S C -0.404 174.173 174.600 -0.038 0.000 1.129 43 S CA -0.751 57.396 58.200 -0.088 0.000 0.931 43 S CB 1.627 64.707 63.200 -0.200 0.000 1.068 43 S HN 0.248 nan 8.310 nan 0.000 0.480 44 K N 2.486 122.862 120.400 -0.040 0.000 2.283 44 K HA 0.153 4.473 4.320 0.001 0.000 0.202 44 K C 1.945 178.537 176.600 -0.013 0.000 1.048 44 K CA 1.174 57.452 56.287 -0.015 0.000 0.948 44 K CB -0.017 32.475 32.500 -0.014 0.000 0.742 44 K HN 0.580 nan 8.250 nan 0.000 0.458 45 R N -0.491 119.984 120.500 -0.041 0.000 2.120 45 R HA -0.060 4.281 4.340 0.001 0.000 0.234 45 R C 0.496 176.796 176.300 0.000 0.000 1.123 45 R CA 0.834 56.920 56.100 -0.023 0.000 0.975 45 R CB -0.240 30.014 30.300 -0.078 0.000 0.866 45 R HN 0.035 nan 8.270 nan 0.000 0.446 46 L N 1.634 122.858 121.223 0.002 0.000 2.922 46 L HA 0.053 4.393 4.340 0.001 0.000 0.244 46 L C 1.904 178.803 176.870 0.047 0.000 1.324 46 L CA 0.599 55.462 54.840 0.039 0.000 1.172 46 L CB -0.326 41.806 42.059 0.122 0.000 1.545 46 L HN 0.144 nan 8.230 nan 0.000 0.438 47 Q N 0.315 120.132 119.800 0.028 0.000 2.050 47 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 47 Q C 1.040 177.060 176.000 0.034 0.000 0.980 47 Q CA 1.394 57.216 55.803 0.031 0.000 0.840 47 Q CB 0.233 28.984 28.738 0.021 0.000 0.898 47 Q HN 0.526 nan 8.270 nan 0.000 0.424 48 N N 0.163 118.874 118.700 0.019 0.000 2.567 48 N HA -0.004 4.736 4.740 0.001 0.000 0.195 48 N C 0.183 175.728 175.510 0.057 0.000 1.242 48 N CA 0.577 53.644 53.050 0.027 0.000 0.884 48 N CB 0.193 38.685 38.487 0.009 0.000 1.007 48 N HN 0.295 nan 8.380 nan 0.000 0.450 49 L N -0.615 120.642 121.223 0.056 0.000 3.014 49 L HA 0.206 4.546 4.340 0.001 0.000 0.263 49 L C 1.726 178.711 176.870 0.192 0.000 1.207 49 L CA -0.027 54.872 54.840 0.099 0.000 1.017 49 L CB 0.307 42.248 42.059 -0.197 0.000 1.360 49 L HN 0.098 nan 8.230 nan 0.000 0.560 50 E N 1.748 122.020 120.200 0.119 0.000 2.097 50 E HA -0.262 4.088 4.350 0.001 0.000 0.196 50 E C 0.631 177.260 176.600 0.048 0.000 1.000 50 E CA 2.006 58.457 56.400 0.085 0.000 0.804 50 E CB 0.237 29.960 29.700 0.038 0.000 0.740 50 E HN 0.617 nan 8.360 nan 0.000 0.454 51 D N -1.233 119.151 120.400 -0.026 0.000 2.370 51 D HA 0.028 4.669 4.640 0.001 0.000 0.230 51 D C -0.852 175.220 176.300 -0.380 0.000 1.143 51 D CA -0.019 53.860 54.000 -0.201 0.000 0.834 51 D CB -0.339 40.285 40.800 -0.294 0.000 0.944 51 D HN 0.146 nan 8.370 nan 0.000 0.504 52 Y N -0.177 120.152 120.300 0.047 0.000 2.462 52 Y HA 0.615 5.166 4.550 0.001 0.000 0.346 52 Y C 0.536 176.539 175.900 0.172 0.000 0.976 52 Y CA -1.068 57.064 58.100 0.053 0.000 1.044 52 Y CB 1.797 40.243 38.460 -0.023 0.000 1.230 52 Y HN -0.301 nan 8.280 nan 0.000 0.455 53 R N 1.996 122.646 120.500 0.250 0.000 2.799 53 R HA 0.647 4.987 4.340 0.001 0.000 0.270 53 R C -1.804 174.541 176.300 0.075 0.000 1.010 53 R CA -1.102 55.068 56.100 0.117 0.000 0.916 53 R CB 2.376 32.675 30.300 -0.001 0.000 1.228 53 R HN 0.689 nan 8.270 nan 0.000 0.469 54 L N 1.051 122.280 121.223 0.009 0.000 2.365 54 L HA 0.655 4.996 4.340 0.001 0.000 0.273 54 L C -0.603 176.393 176.870 0.210 0.000 1.000 54 L CA -1.118 53.783 54.840 0.101 0.000 0.819 54 L CB 2.277 44.439 42.059 0.171 0.000 1.284 54 L HN 0.143 nan 8.230 nan 0.000 0.418 55 V N 1.876 121.946 119.914 0.260 0.000 2.735 55 V HA 0.487 4.608 4.120 0.001 0.000 0.310 55 V C -0.470 175.813 176.094 0.315 0.000 1.061 55 V CA -0.631 61.853 62.300 0.307 0.000 0.913 55 V CB 2.297 34.235 31.823 0.191 0.000 1.005 55 V HN 0.724 nan 8.190 nan 0.000 0.428 56 E N 3.501 123.862 120.200 0.270 0.000 2.248 56 E HA 0.539 4.889 4.350 0.001 0.000 0.267 56 E C -2.228 174.460 176.600 0.147 0.000 0.877 56 E CA -0.461 55.995 56.400 0.093 0.000 0.759 56 E CB 2.525 32.031 29.700 -0.323 0.000 1.182 56 E HN 0.528 nan 8.360 nan 0.000 0.418 57 F N 3.583 123.493 119.950 -0.067 0.000 2.588 57 F HA 0.627 5.155 4.527 0.000 0.000 0.310 57 F C -1.365 174.304 175.800 -0.219 0.000 1.082 57 F CA -0.723 57.202 58.000 -0.125 0.000 0.929 57 F CB 1.730 40.733 39.000 0.004 0.000 1.254 57 F HN 0.511 nan 8.300 nan 0.000 0.455 58 R N 3.103 122.762 120.500 -1.402 0.000 2.698 58 R HA 0.725 5.066 4.340 0.001 0.000 0.275 58 R C -1.836 173.769 176.300 -1.158 0.000 1.001 58 R CA -0.643 54.801 56.100 -1.093 0.000 0.896 58 R CB 2.246 32.118 30.300 -0.713 0.000 1.218 58 R HN 0.782 nan 8.270 nan 0.000 0.462 59 S N 1.530 116.862 115.700 -0.615 0.000 2.540 59 S HA 0.467 4.938 4.470 0.001 0.000 0.275 59 S C -1.315 173.240 174.600 -0.074 0.000 1.123 59 S CA -0.801 57.241 58.200 -0.264 0.000 0.907 59 S CB 1.349 64.507 63.200 -0.071 0.000 1.081 59 S HN 0.387 nan 8.310 nan 0.000 0.476 60 K N 2.765 123.184 120.400 0.031 0.000 2.107 60 K HA 0.416 4.737 4.320 0.001 0.000 0.251 60 K C -2.495 174.154 176.600 0.082 0.000 1.012 60 K CA -2.182 54.144 56.287 0.065 0.000 0.920 60 K CB 0.268 32.846 32.500 0.130 0.000 1.033 60 K HN 0.420 nan 8.250 nan 0.000 0.478 61 P HA -0.057 nan 4.420 nan 0.000 0.266 61 P C -0.850 176.502 177.300 0.087 0.000 1.195 61 P CA 0.516 63.658 63.100 0.071 0.000 0.768 61 P CB 0.202 31.936 31.700 0.058 0.000 0.838 62 E N -1.087 119.161 120.200 0.079 0.000 2.230 62 E HA -0.157 4.193 4.350 0.001 0.000 0.206 62 E C -0.202 176.433 176.600 0.058 0.000 1.309 62 E CA 0.657 57.100 56.400 0.072 0.000 0.697 62 E CB -1.762 27.975 29.700 0.062 0.000 1.146 62 E HN 0.678 nan 8.360 nan 0.000 0.363 63 T N -1.932 112.665 114.554 0.071 0.000 2.916 63 T HA 0.768 5.118 4.350 0.001 0.000 0.292 63 T C -0.484 174.263 174.700 0.078 0.000 1.064 63 T CA -1.110 61.013 62.100 0.039 0.000 1.011 63 T CB 2.368 71.283 68.868 0.078 0.000 1.152 63 T HN 0.146 nan 8.240 nan 0.000 0.510 64 L N 0.866 122.116 121.223 0.047 0.000 2.381 64 L HA 0.720 5.061 4.340 0.001 0.000 0.268 64 L C -1.499 175.430 176.870 0.098 0.000 0.997 64 L CA -1.100 53.789 54.840 0.083 0.000 0.818 64 L CB 1.864 43.936 42.059 0.021 0.000 1.310 64 L HN 0.816 nan 8.230 nan 0.000 0.416 65 L N 5.659 126.967 121.223 0.143 0.000 2.298 65 L HA 0.464 4.804 4.340 0.001 0.000 0.284 65 L C -0.623 176.310 176.870 0.104 0.000 1.013 65 L CA -0.745 54.178 54.840 0.138 0.000 0.824 65 L CB 1.210 43.343 42.059 0.124 0.000 1.221 65 L HN 0.688 nan 8.230 nan 0.000 0.418 66 L N 6.508 127.781 121.223 0.083 0.000 2.499 66 L HA 0.127 4.467 4.340 0.001 0.000 0.281 66 L C -1.727 175.188 176.870 0.075 0.000 1.234 66 L CA -1.463 53.411 54.840 0.057 0.000 0.839 66 L CB -0.244 41.842 42.059 0.045 0.000 1.104 66 L HN 0.454 nan 8.230 nan 0.000 0.500 67 P HA -0.040 nan 4.420 nan 0.000 0.265 67 P C -1.271 175.906 177.300 -0.204 0.000 1.187 67 P CA 0.114 63.175 63.100 -0.065 0.000 0.766 67 P CB 0.642 32.347 31.700 0.008 0.000 0.820 68 Q N 0.596 120.138 119.800 -0.430 0.000 2.647 68 Q HA 0.402 4.742 4.340 0.001 0.000 0.283 68 Q C -1.684 174.095 176.000 -0.369 0.000 0.943 68 Q CA -0.975 54.518 55.803 -0.517 0.000 0.813 68 Q CB 1.415 29.438 28.738 -1.191 0.000 1.477 68 Q HN 0.469 nan 8.270 nan 0.000 0.393 69 Q N 1.323 121.071 119.800 -0.087 0.000 2.375 69 Q HA 0.865 5.206 4.340 0.001 0.000 0.271 69 Q C -1.710 174.382 176.000 0.153 0.000 1.074 69 Q CA -0.526 55.327 55.803 0.083 0.000 0.808 69 Q CB 2.481 31.257 28.738 0.064 0.000 1.327 69 Q HN 0.814 nan 8.270 nan 0.000 0.441 70 A N 1.996 124.942 122.820 0.211 0.000 2.384 70 A HA 0.511 4.832 4.320 0.001 0.000 0.312 70 A C -0.472 177.211 177.584 0.164 0.000 1.113 70 A CA -0.405 51.758 52.037 0.210 0.000 0.779 70 A CB 1.185 20.291 19.000 0.176 0.000 1.307 70 A HN 0.873 nan 8.150 nan 0.000 0.436 71 D N 0.241 120.754 120.400 0.187 0.000 2.690 71 D HA 0.461 5.101 4.640 0.001 0.000 0.236 71 D C 0.005 176.343 176.300 0.063 0.000 1.218 71 D CA 0.505 54.582 54.000 0.130 0.000 0.829 71 D CB 0.046 40.971 40.800 0.209 0.000 1.009 71 D HN 0.699 nan 8.370 nan 0.000 0.482 72 A N -0.266 122.576 122.820 0.036 0.000 2.515 72 A HA 0.457 4.777 4.320 0.001 0.000 0.298 72 A C -0.601 176.969 177.584 -0.023 0.000 1.059 72 A CA -0.820 51.213 52.037 -0.007 0.000 0.698 72 A CB 1.743 20.733 19.000 -0.017 0.000 1.289 72 A HN 0.082 nan 8.150 nan 0.000 0.404 73 E N 1.262 121.438 120.200 -0.041 0.000 2.194 73 E HA 0.372 4.722 4.350 0.001 0.000 0.284 73 E C -1.261 175.300 176.600 -0.065 0.000 1.035 73 E CA -0.382 55.987 56.400 -0.052 0.000 0.836 73 E CB 0.704 30.379 29.700 -0.041 0.000 1.070 73 E HN 0.412 nan 8.360 nan 0.000 0.401 74 L N 4.350 125.512 121.223 -0.102 0.000 2.325 74 L HA 0.365 4.705 4.340 0.001 0.000 0.278 74 L C -0.437 176.363 176.870 -0.117 0.000 1.023 74 L CA -0.749 54.018 54.840 -0.121 0.000 0.811 74 L CB 1.220 43.166 42.059 -0.189 0.000 1.249 74 L HN 0.450 nan 8.230 nan 0.000 0.431 75 L N 4.505 125.673 121.223 -0.091 0.000 2.366 75 L HA 0.500 4.841 4.340 0.001 0.000 0.266 75 L C -0.895 175.971 176.870 -0.008 0.000 1.010 75 L CA -0.107 54.708 54.840 -0.042 0.000 0.879 75 L CB 1.059 43.110 42.059 -0.013 0.000 1.228 75 L HN 0.518 nan 8.230 nan 0.000 0.439 76 L N 5.459 126.669 121.223 -0.021 0.000 2.331 76 L HA 0.641 4.981 4.340 0.001 0.000 0.278 76 L C -1.017 175.918 176.870 0.109 0.000 1.106 76 L CA -0.286 54.561 54.840 0.011 0.000 0.824 76 L CB 1.164 43.169 42.059 -0.090 0.000 1.142 76 L HN 0.445 nan 8.230 nan 0.000 0.443 77 V N 5.571 125.582 119.914 0.160 0.000 2.525 77 V HA 0.268 4.388 4.120 0.001 0.000 0.299 77 V C -0.335 175.841 176.094 0.137 0.000 1.034 77 V CA -0.694 61.715 62.300 0.182 0.000 0.863 77 V CB 2.062 34.023 31.823 0.229 0.000 0.999 77 V HN 0.451 nan 8.190 nan 0.000 0.423 78 V N 6.544 126.521 119.914 0.104 0.000 2.427 78 V HA 0.235 4.356 4.120 0.001 0.000 0.268 78 V C 1.204 177.341 176.094 0.071 0.000 1.046 78 V CA -0.280 62.066 62.300 0.076 0.000 0.970 78 V CB 0.824 32.669 31.823 0.037 0.000 1.001 78 V HN 0.989 nan 8.190 nan 0.000 0.476 79 R N 2.868 123.408 120.500 0.067 0.000 2.317 79 R HA 0.337 4.677 4.340 0.001 0.000 0.208 79 R C 0.318 176.637 176.300 0.033 0.000 0.914 79 R CA 0.421 56.551 56.100 0.049 0.000 1.060 79 R CB 0.216 30.546 30.300 0.050 0.000 1.015 79 R HN 0.707 nan 8.270 nan 0.000 0.498 80 S N -1.569 114.150 115.700 0.032 0.000 2.754 80 S HA 0.468 4.938 4.470 0.001 0.000 0.302 80 S C -0.203 174.408 174.600 0.019 0.000 0.922 80 S CA -0.558 57.655 58.200 0.023 0.000 0.822 80 S CB 0.543 63.751 63.200 0.012 0.000 1.020 80 S HN 0.767 nan 8.310 nan 0.000 0.475 81 G N 2.100 110.913 108.800 0.021 0.000 2.548 81 G HA2 0.324 4.284 3.960 0.001 0.000 0.208 81 G HA3 0.324 4.284 3.960 0.001 0.000 0.208 81 G C -0.394 174.502 174.900 -0.006 0.000 1.308 81 G CA -0.236 44.875 45.100 0.018 0.000 0.924 81 G HN 2.087 nan 8.290 nan 0.000 0.540 82 S N -0.818 114.862 115.700 -0.033 0.000 2.599 82 S HA 1.015 5.485 4.470 0.001 0.000 0.287 82 S C 0.048 174.498 174.600 -0.249 0.000 1.105 82 S CA 0.257 58.349 58.200 -0.180 0.000 0.899 82 S CB 1.869 65.060 63.200 -0.016 0.000 1.100 82 S HN 2.355 nan 8.310 nan 0.000 0.482 83 A N 1.073 123.570 122.820 -0.537 0.000 2.604 83 A HA 0.796 5.117 4.320 0.001 0.000 0.295 83 A C -1.679 175.643 177.584 -0.436 0.000 1.067 83 A CA -0.672 51.180 52.037 -0.308 0.000 0.683 83 A CB 0.885 19.810 19.000 -0.125 0.000 1.281 83 A HN 0.732 nan 8.150 nan 0.000 0.407 84 I N 1.596 122.093 120.570 -0.122 0.000 2.389 84 I HA 0.434 4.604 4.170 0.001 0.000 0.288 84 I C -0.990 175.165 176.117 0.064 0.000 0.999 84 I CA -0.691 60.623 61.300 0.023 0.000 1.129 84 I CB 1.669 39.774 38.000 0.174 0.000 1.288 84 I HN 0.563 nan 8.210 nan 0.000 0.444 85 L N 8.818 130.100 121.223 0.098 0.000 2.322 85 L HA 0.699 5.039 4.340 0.001 0.000 0.281 85 L C -0.875 176.040 176.870 0.075 0.000 1.014 85 L CA -0.509 54.382 54.840 0.085 0.000 0.815 85 L CB 1.786 43.892 42.059 0.077 0.000 1.247 85 L HN 0.405 nan 8.230 nan 0.000 0.421 86 V N 6.141 125.958 119.914 -0.161 0.000 2.531 86 V HA 0.617 4.738 4.120 0.001 0.000 0.301 86 V C -1.448 174.478 176.094 -0.279 0.000 1.034 86 V CA -0.556 61.531 62.300 -0.355 0.000 0.865 86 V CB 1.781 33.221 31.823 -0.639 0.000 0.995 86 V HN 0.672 nan 8.190 nan 0.000 0.424 87 L N 6.962 128.092 121.223 -0.155 0.000 2.282 87 L HA 0.632 4.972 4.340 0.001 0.000 0.288 87 L C -0.052 176.765 176.870 -0.088 0.000 1.033 87 L CA -0.083 54.736 54.840 -0.034 0.000 0.807 87 L CB 1.770 43.861 42.059 0.054 0.000 1.209 87 L HN 0.612 nan 8.230 nan 0.000 0.423 88 V N 4.188 124.096 119.914 -0.009 0.000 2.398 88 V HA 0.529 4.649 4.120 0.001 0.000 0.286 88 V C 0.078 176.188 176.094 0.027 0.000 1.026 88 V CA -1.001 61.301 62.300 0.004 0.000 0.868 88 V CB 1.393 33.256 31.823 0.066 0.000 0.982 88 V HN 0.535 nan 8.190 nan 0.000 0.443 89 K N 6.050 126.457 120.400 0.012 0.000 2.156 89 K HA 0.465 4.786 4.320 0.001 0.000 0.254 89 K C -1.640 174.975 176.600 0.025 0.000 0.950 89 K CA -2.177 54.121 56.287 0.019 0.000 0.849 89 K CB 2.057 34.562 32.500 0.009 0.000 1.100 89 K HN 0.284 nan 8.250 nan 0.000 0.434 90 P HA -0.143 nan 4.420 nan 0.000 0.220 90 P C -0.055 177.258 177.300 0.021 0.000 1.148 90 P CA 1.127 64.243 63.100 0.026 0.000 0.803 90 P CB 0.121 31.833 31.700 0.021 0.000 0.782 91 D N -0.379 120.031 120.400 0.016 0.000 2.676 91 D HA 0.060 4.700 4.640 0.001 0.000 0.239 91 D C -0.017 176.292 176.300 0.015 0.000 1.213 91 D CA -0.675 53.333 54.000 0.014 0.000 0.835 91 D CB -1.268 39.539 40.800 0.011 0.000 1.009 91 D HN -0.060 nan 8.370 nan 0.000 0.479 92 D N -0.225 120.186 120.400 0.019 0.000 2.697 92 D HA -0.246 4.395 4.640 0.001 0.000 0.238 92 D C -0.807 175.503 176.300 0.017 0.000 1.152 92 D CA 0.659 54.672 54.000 0.021 0.000 0.666 92 D CB -0.544 40.268 40.800 0.020 0.000 1.037 92 D HN 0.343 nan 8.370 nan 0.000 0.423 93 R N 0.271 120.777 120.500 0.011 0.000 2.698 93 R HA 0.756 5.096 4.340 0.001 0.000 0.275 93 R C -0.838 175.447 176.300 -0.026 0.000 1.001 93 R CA -0.541 55.561 56.100 0.002 0.000 0.896 93 R CB 1.245 31.548 30.300 0.004 0.000 1.218 93 R HN 0.138 nan 8.270 nan 0.000 0.462 94 R N 1.117 121.583 120.500 -0.057 0.000 2.867 94 R HA 0.523 4.863 4.340 0.001 0.000 0.268 94 R C -1.071 175.072 176.300 -0.262 0.000 1.014 94 R CA -0.902 55.083 56.100 -0.190 0.000 0.946 94 R CB 2.407 32.539 30.300 -0.279 0.000 1.208 94 R HN 0.528 nan 8.270 nan 0.000 0.477 95 E N 0.892 120.842 120.200 -0.416 0.000 2.246 95 E HA 0.302 4.652 4.350 0.001 0.000 0.266 95 E C -1.593 174.635 176.600 -0.621 0.000 0.880 95 E CA -0.499 55.663 56.400 -0.396 0.000 0.762 95 E CB 1.740 31.337 29.700 -0.170 0.000 1.180 95 E HN 0.346 nan 8.360 nan 0.000 0.416 96 Y N 1.945 122.008 120.300 -0.394 0.000 2.360 96 Y HA 0.575 5.126 4.550 0.000 0.000 0.337 96 Y C -0.562 174.997 175.900 -0.568 0.000 1.039 96 Y CA -0.736 57.197 58.100 -0.279 0.000 1.109 96 Y CB 1.063 39.519 38.460 -0.007 0.000 1.201 96 Y HN 0.389 nan 8.280 nan 0.000 0.458 97 F N 2.892 122.950 119.950 0.181 0.000 2.574 97 F HA 0.359 4.886 4.527 0.000 0.000 0.313 97 F C -1.106 174.767 175.800 0.122 0.000 1.130 97 F CA -1.097 56.975 58.000 0.121 0.000 0.936 97 F CB 1.416 40.431 39.000 0.025 0.000 1.219 97 F HN 0.306 nan 8.300 nan 0.000 0.445 98 F N 4.650 124.735 119.950 0.225 0.000 2.427 98 F HA 0.764 5.291 4.527 0.000 0.000 0.346 98 F C -1.572 174.270 175.800 0.070 0.000 1.120 98 F CA -0.803 57.234 58.000 0.062 0.000 1.033 98 F CB 0.717 39.645 39.000 -0.121 0.000 1.126 98 F HN 0.226 nan 8.300 nan 0.000 0.462 99 L N 4.845 125.735 121.223 -0.555 0.000 2.362 99 L HA 0.698 5.039 4.340 0.001 0.000 0.271 99 L C -0.454 176.205 176.870 -0.352 0.000 1.002 99 L CA -0.400 54.290 54.840 -0.250 0.000 0.818 99 L CB 2.333 44.297 42.059 -0.158 0.000 1.298 99 L HN 0.667 nan 8.230 nan 0.000 0.420 100 T N -1.476 113.054 114.554 -0.040 0.000 2.883 100 T HA 0.345 4.695 4.350 0.001 0.000 0.301 100 T C 0.723 175.473 174.700 0.083 0.000 1.158 100 T CA -0.094 62.022 62.100 0.027 0.000 1.007 100 T CB 1.702 70.672 68.868 0.170 0.000 1.186 100 T HN 0.555 nan 8.240 nan 0.000 0.499 101 S N 0.247 115.990 115.700 0.072 0.000 2.371 101 S HA -0.021 4.450 4.470 0.001 0.000 0.221 101 S C 0.984 175.636 174.600 0.087 0.000 1.036 101 S CA 0.979 59.225 58.200 0.075 0.000 0.965 101 S CB -0.220 63.012 63.200 0.054 0.000 0.845 101 S HN 0.626 nan 8.310 nan 0.000 0.475 102 D N 1.977 122.431 120.400 0.090 0.000 2.463 102 D HA 0.115 4.756 4.640 0.001 0.000 0.237 102 D C -0.097 176.263 176.300 0.100 0.000 1.013 102 D CA 0.181 54.231 54.000 0.083 0.000 0.910 102 D CB -0.217 40.618 40.800 0.059 0.000 1.080 102 D HN 0.553 nan 8.370 nan 0.000 0.498 103 N N 2.016 120.798 118.700 0.137 0.000 2.416 103 N HA 0.042 4.782 4.740 0.001 0.000 0.265 103 N C -2.253 173.352 175.510 0.160 0.000 1.195 103 N CA -1.020 52.120 53.050 0.150 0.000 0.943 103 N CB 1.273 39.875 38.487 0.191 0.000 1.115 103 N HN -0.129 nan 8.380 nan 0.000 0.481 104 P HA -0.156 nan 4.420 nan 0.000 0.228 104 P C 1.086 178.410 177.300 0.040 0.000 1.143 104 P CA 0.876 64.017 63.100 0.067 0.000 0.771 104 P CB -0.030 31.692 31.700 0.037 0.000 0.764 105 I N -7.391 113.201 120.570 0.036 0.000 3.035 105 I HA 0.109 4.279 4.170 0.001 0.000 0.271 105 I C 0.581 176.538 176.117 -0.266 0.000 1.190 105 I CA 0.527 61.738 61.300 -0.147 0.000 1.472 105 I CB -0.201 37.637 38.000 -0.271 0.000 1.116 105 I HN -0.284 nan 8.210 nan 0.000 0.443 106 F N 0.736 120.746 119.950 0.099 0.000 2.575 106 F HA 0.534 5.062 4.527 0.001 0.000 0.330 106 F C 0.680 176.544 175.800 0.107 0.000 1.056 106 F CA -0.994 57.088 58.000 0.138 0.000 0.964 106 F CB 1.550 40.711 39.000 0.267 0.000 1.258 106 F HN -0.244 nan 8.300 nan 0.000 0.484 107 S N 0.121 115.992 115.700 0.284 0.000 2.601 107 S HA 0.169 4.639 4.470 0.001 0.000 0.271 107 S C 0.316 174.988 174.600 0.120 0.000 1.305 107 S CA -0.583 57.694 58.200 0.129 0.000 1.022 107 S CB 0.539 63.721 63.200 -0.031 0.000 0.940 107 S HN 0.690 nan 8.310 nan 0.000 0.525 108 D N 0.795 121.284 120.400 0.149 0.000 2.369 108 D HA 0.099 4.739 4.640 0.001 0.000 0.211 108 D C 0.341 176.750 176.300 0.182 0.000 1.077 108 D CA 0.129 54.221 54.000 0.154 0.000 0.842 108 D CB -0.158 40.743 40.800 0.169 0.000 0.947 108 D HN 0.678 nan 8.370 nan 0.000 0.509 109 H N -2.647 116.429 119.070 0.010 0.000 3.037 109 H HA 0.689 5.245 4.556 0.000 0.000 0.355 109 H C -1.709 173.562 175.328 -0.095 0.000 1.263 109 H CA -0.890 55.145 56.048 -0.022 0.000 1.129 109 H CB 1.290 31.065 29.762 0.021 0.000 1.861 109 H HN -0.013 nan 8.280 nan 0.000 0.546 110 Q N 1.481 121.189 119.800 -0.153 0.000 2.426 110 Q HA 0.325 4.665 4.340 0.001 0.000 0.278 110 Q C -1.723 174.146 176.000 -0.217 0.000 1.007 110 Q CA -0.846 54.754 55.803 -0.338 0.000 0.850 110 Q CB 2.372 30.742 28.738 -0.614 0.000 1.427 110 Q HN 0.840 nan 8.270 nan 0.000 0.391 111 K N 2.679 122.950 120.400 -0.215 0.000 2.159 111 K HA 0.705 5.025 4.320 0.001 0.000 0.266 111 K C -0.798 175.672 176.600 -0.216 0.000 0.975 111 K CA -0.506 55.689 56.287 -0.154 0.000 0.865 111 K CB 1.136 33.590 32.500 -0.076 0.000 1.087 111 K HN 0.545 nan 8.250 nan 0.000 0.446 112 I N 4.098 124.531 120.570 -0.229 0.000 2.355 112 I HA 0.291 4.461 4.170 0.001 0.000 0.288 112 I C -2.300 173.713 176.117 -0.172 0.000 0.999 112 I CA -2.838 58.303 61.300 -0.265 0.000 1.163 112 I CB 1.759 39.462 38.000 -0.495 0.000 1.316 112 I HN 0.487 nan 8.210 nan 0.000 0.454 113 P HA 0.102 nan 4.420 nan 0.000 0.272 113 P C -0.356 176.917 177.300 -0.045 0.000 1.240 113 P CA -0.305 62.759 63.100 -0.060 0.000 0.791 113 P CB 0.601 32.282 31.700 -0.032 0.000 0.978 114 A N 1.672 124.476 122.820 -0.026 0.000 2.483 114 A HA 0.419 4.739 4.320 0.001 0.000 0.238 114 A C 1.482 179.071 177.584 0.009 0.000 1.070 114 A CA 0.590 52.624 52.037 -0.006 0.000 0.770 114 A CB -1.459 17.537 19.000 -0.007 0.000 1.008 114 A HN 0.870 nan 8.150 nan 0.000 0.497 115 G N 1.607 110.425 108.800 0.030 0.000 2.187 115 G HA2 -0.219 3.741 3.960 0.001 0.000 0.261 115 G HA3 -0.219 3.741 3.960 0.001 0.000 0.261 115 G C 0.387 175.315 174.900 0.046 0.000 1.000 115 G CA 0.831 45.944 45.100 0.022 0.000 0.718 115 G HN 1.204 nan 8.290 nan 0.000 0.519 116 T N 1.647 116.249 114.554 0.081 0.000 2.806 116 T HA 0.545 4.895 4.350 0.001 0.000 0.290 116 T C 0.874 175.708 174.700 0.224 0.000 0.966 116 T CA -0.530 61.633 62.100 0.106 0.000 1.060 116 T CB 1.480 70.384 68.868 0.061 0.000 0.927 116 T HN 0.166 nan 8.240 nan 0.000 0.485 117 I N 5.189 125.860 120.570 0.169 0.000 2.588 117 I HA 0.309 4.479 4.170 0.001 0.000 0.283 117 I C -0.063 176.200 176.117 0.243 0.000 1.119 117 I CA 0.082 61.475 61.300 0.156 0.000 1.419 117 I CB -0.143 37.924 38.000 0.111 0.000 1.394 117 I HN 0.657 nan 8.210 nan 0.000 0.562 118 F N 6.723 126.682 119.950 0.016 0.000 2.668 118 F HA 0.700 5.227 4.527 0.001 0.000 0.309 118 F C -1.447 174.398 175.800 0.076 0.000 1.117 118 F CA -1.398 56.589 58.000 -0.022 0.000 0.951 118 F CB 1.403 40.360 39.000 -0.072 0.000 1.323 118 F HN 0.365 nan 8.300 nan 0.000 0.451 119 Y N 0.987 121.341 120.300 0.090 0.000 2.544 119 Y HA 0.834 5.385 4.550 0.001 0.000 0.342 119 Y C -2.441 173.528 175.900 0.115 0.000 1.062 119 Y CA -1.693 56.407 58.100 0.000 0.000 1.023 119 Y CB 1.457 39.904 38.460 -0.023 0.000 1.308 119 Y HN 0.868 nan 8.280 nan 0.000 0.457 120 L N 3.252 124.627 121.223 0.253 0.000 2.362 120 L HA 0.852 5.193 4.340 0.001 0.000 0.271 120 L C -1.163 175.837 176.870 0.216 0.000 1.002 120 L CA -0.980 53.965 54.840 0.175 0.000 0.818 120 L CB 2.179 44.285 42.059 0.077 0.000 1.298 120 L HN 0.719 nan 8.230 nan 0.000 0.420 121 V N 3.178 123.203 119.914 0.186 0.000 2.769 121 V HA 0.461 4.581 4.120 0.001 0.000 0.312 121 V C -0.363 175.814 176.094 0.138 0.000 1.061 121 V CA -0.883 61.525 62.300 0.179 0.000 0.931 121 V CB 1.986 33.923 31.823 0.190 0.000 1.010 121 V HN 0.794 nan 8.190 nan 0.000 0.433 122 N N 4.655 123.436 118.700 0.135 0.000 2.609 122 N HA 0.304 5.044 4.740 0.001 0.000 0.234 122 N C -1.642 173.930 175.510 0.103 0.000 1.001 122 N CA -1.735 51.380 53.050 0.108 0.000 0.926 122 N CB 1.893 40.447 38.487 0.111 0.000 1.130 122 N HN 0.440 nan 8.380 nan 0.000 0.510 123 P HA -0.117 nan 4.420 nan 0.000 0.219 123 P C -0.042 177.321 177.300 0.104 0.000 1.150 123 P CA 0.772 63.949 63.100 0.129 0.000 0.814 123 P CB 0.239 32.061 31.700 0.203 0.000 0.787 124 D N 1.304 121.763 120.400 0.099 0.000 2.493 124 D HA -0.014 4.626 4.640 0.001 0.000 0.240 124 D C -1.158 175.180 176.300 0.064 0.000 1.142 124 D CA -1.026 53.021 54.000 0.078 0.000 0.872 124 D CB 1.453 42.296 40.800 0.072 0.000 1.173 124 D HN 0.141 nan 8.370 nan 0.000 0.467 125 P HA -0.001 nan 4.420 nan 0.000 0.240 125 P C 0.505 177.830 177.300 0.042 0.000 1.190 125 P CA 0.529 63.657 63.100 0.047 0.000 0.781 125 P CB 0.739 32.463 31.700 0.040 0.000 0.931 126 K N -1.209 119.215 120.400 0.039 0.000 2.550 126 K HA 0.200 4.520 4.320 0.001 0.000 0.205 126 K C 0.725 177.343 176.600 0.029 0.000 1.429 126 K CA 0.309 56.615 56.287 0.032 0.000 0.997 126 K CB 0.840 33.356 32.500 0.027 0.000 1.328 126 K HN 0.160 nan 8.250 nan 0.000 0.546 127 E N 1.973 122.192 120.200 0.032 0.000 2.319 127 E HA 0.160 4.510 4.350 0.001 0.000 0.268 127 E C -0.557 176.058 176.600 0.024 0.000 1.050 127 E CA -0.148 56.267 56.400 0.026 0.000 0.878 127 E CB 1.041 30.759 29.700 0.031 0.000 1.066 127 E HN 0.013 nan 8.360 nan 0.000 0.406 128 D N 0.781 121.187 120.400 0.009 0.000 2.423 128 D HA 0.320 4.961 4.640 0.001 0.000 0.255 128 D C -0.343 175.953 176.300 -0.007 0.000 1.174 128 D CA -0.379 53.617 54.000 -0.007 0.000 1.008 128 D CB 0.837 41.619 40.800 -0.029 0.000 1.101 128 D HN 0.097 nan 8.370 nan 0.000 0.516 129 L N 0.884 122.089 121.223 -0.030 0.000 2.343 129 L HA 0.413 4.753 4.340 0.001 0.000 0.278 129 L C -0.965 175.879 176.870 -0.044 0.000 0.996 129 L CA -0.542 54.298 54.840 -0.001 0.000 0.831 129 L CB 0.660 42.759 42.059 0.068 0.000 1.232 129 L HN 0.188 nan 8.230 nan 0.000 0.413 130 R N 6.345 126.841 120.500 -0.006 0.000 2.343 130 R HA 0.608 4.948 4.340 0.001 0.000 0.320 130 R C -1.040 175.302 176.300 0.070 0.000 0.956 130 R CA -0.640 55.453 56.100 -0.012 0.000 0.836 130 R CB 2.309 32.596 30.300 -0.022 0.000 1.151 130 R HN 0.577 nan 8.270 nan 0.000 0.450 131 I N 3.688 124.340 120.570 0.136 0.000 2.509 131 I HA 0.394 4.564 4.170 0.001 0.000 0.293 131 I C -0.766 175.458 176.117 0.180 0.000 1.020 131 I CA -1.200 60.215 61.300 0.190 0.000 1.088 131 I CB 2.202 40.380 38.000 0.296 0.000 1.267 131 I HN 0.403 nan 8.210 nan 0.000 0.430 132 I N 6.204 126.892 120.570 0.196 0.000 2.498 132 I HA 0.388 4.558 4.170 0.001 0.000 0.290 132 I C -1.070 175.231 176.117 0.307 0.000 1.032 132 I CA -0.156 61.303 61.300 0.263 0.000 1.073 132 I CB 1.788 39.960 38.000 0.287 0.000 1.251 132 I HN 0.655 nan 8.210 nan 0.000 0.426 133 Q N 6.335 126.286 119.800 0.252 0.000 2.315 133 Q HA 0.584 4.924 4.340 0.001 0.000 0.273 133 Q C -1.811 174.122 176.000 -0.111 0.000 1.053 133 Q CA -1.025 54.839 55.803 0.101 0.000 0.817 133 Q CB 2.422 31.193 28.738 0.055 0.000 1.326 133 Q HN 0.615 nan 8.270 nan 0.000 0.423 134 L N 1.957 122.937 121.223 -0.404 0.000 2.326 134 L HA 0.815 5.155 4.340 0.001 0.000 0.278 134 L C -1.200 175.565 176.870 -0.175 0.000 1.092 134 L CA -0.054 54.484 54.840 -0.502 0.000 0.810 134 L CB 1.367 42.910 42.059 -0.860 0.000 1.153 134 L HN 0.875 nan 8.230 nan 0.000 0.439 135 A N 6.997 129.777 122.820 -0.067 0.000 2.371 135 A HA 0.773 5.093 4.320 0.001 0.000 0.311 135 A C -0.749 176.834 177.584 -0.002 0.000 1.068 135 A CA -0.691 51.330 52.037 -0.027 0.000 0.744 135 A CB 1.296 20.285 19.000 -0.018 0.000 1.239 135 A HN 0.698 nan 8.150 nan 0.000 0.435 136 M N 1.995 121.567 119.600 -0.046 0.000 2.016 136 M HA 0.374 4.854 4.480 0.001 0.000 0.315 136 M C -3.035 173.195 176.300 -0.118 0.000 0.930 136 M CA -1.856 53.359 55.300 -0.142 0.000 0.899 136 M CB 0.498 33.002 32.600 -0.159 0.000 1.401 136 M HN 0.145 nan 8.290 nan 0.000 0.386 137 P HA 0.138 nan 4.420 nan 0.000 0.269 137 P C 0.839 178.099 177.300 -0.066 0.000 1.209 137 P CA -0.331 62.724 63.100 -0.074 0.000 0.776 137 P CB 1.083 32.733 31.700 -0.084 0.000 0.876 138 V N 1.690 121.589 119.914 -0.025 0.000 2.575 138 V HA -0.081 4.039 4.120 0.001 0.000 0.242 138 V C 1.862 177.955 176.094 -0.002 0.000 1.045 138 V CA 1.425 63.715 62.300 -0.018 0.000 1.065 138 V CB -0.857 30.964 31.823 -0.002 0.000 0.717 138 V HN 0.493 nan 8.190 nan 0.000 0.467 139 N N 1.483 120.203 118.700 0.034 0.000 2.173 139 N HA -0.012 4.728 4.740 0.001 0.000 0.184 139 N C 0.530 176.064 175.510 0.040 0.000 1.025 139 N CA 1.499 54.580 53.050 0.052 0.000 0.852 139 N CB -0.111 38.442 38.487 0.110 0.000 0.998 139 N HN 0.789 nan 8.380 nan 0.000 0.427 140 N N -2.094 116.628 118.700 0.038 0.000 3.387 140 N HA 0.239 4.980 4.740 0.001 0.000 0.294 140 N C -2.804 172.697 175.510 -0.014 0.000 1.519 140 N CA -0.932 52.129 53.050 0.019 0.000 0.875 140 N CB 0.662 39.179 38.487 0.049 0.000 1.657 140 N HN -0.356 nan 8.380 nan 0.000 0.527 141 P HA -0.019 nan 4.420 nan 0.000 0.225 141 P C -0.506 176.744 177.300 -0.083 0.000 1.148 141 P CA 1.211 64.283 63.100 -0.046 0.000 0.779 141 P CB 0.139 31.823 31.700 -0.026 0.000 0.780 142 Q N -0.247 119.487 119.800 -0.110 0.000 2.299 142 Q HA 0.360 4.700 4.340 0.001 0.000 0.246 142 Q C -0.237 175.503 176.000 -0.433 0.000 0.935 142 Q CA -0.359 55.298 55.803 -0.243 0.000 0.887 142 Q CB 0.299 28.896 28.738 -0.236 0.000 1.223 142 Q HN 0.007 nan 8.270 nan 0.000 0.439 143 I N 1.839 122.169 120.570 -0.400 0.000 2.321 143 I HA 0.281 4.451 4.170 0.001 0.000 0.291 143 I C -1.210 174.653 176.117 -0.423 0.000 0.998 143 I CA -0.208 60.902 61.300 -0.317 0.000 1.227 143 I CB 0.552 38.481 38.000 -0.118 0.000 1.368 143 I HN 0.581 nan 8.210 nan 0.000 0.466 144 H N 5.271 124.347 119.070 0.010 0.000 2.492 144 H HA 0.606 5.163 4.556 0.001 0.000 0.345 144 H C -0.968 174.325 175.328 -0.058 0.000 1.136 144 H CA -0.741 55.264 56.048 -0.072 0.000 1.202 144 H CB 1.319 31.024 29.762 -0.094 0.000 1.524 144 H HN 0.516 nan 8.280 nan 0.000 0.506 145 E N 2.632 122.793 120.200 -0.065 0.000 2.220 145 E HA 0.207 4.557 4.350 0.001 0.000 0.256 145 E C -1.125 175.366 176.600 -0.180 0.000 0.881 145 E CA -0.566 55.798 56.400 -0.061 0.000 0.766 145 E CB 1.254 30.935 29.700 -0.032 0.000 1.187 145 E HN 0.357 nan 8.360 nan 0.000 0.419 146 F N 2.610 122.524 119.950 -0.061 0.000 2.390 146 F HA 0.314 4.841 4.527 0.000 0.000 0.361 146 F C -0.010 175.842 175.800 0.087 0.000 1.124 146 F CA -0.558 57.468 58.000 0.043 0.000 1.149 146 F CB 0.286 39.187 39.000 -0.164 0.000 1.160 146 F HN 0.390 nan 8.300 nan 0.000 0.501 147 F N 3.917 124.038 119.950 0.285 0.000 2.411 147 F HA 0.226 4.753 4.527 0.000 0.000 0.350 147 F C 1.218 177.064 175.800 0.077 0.000 1.114 147 F CA -0.243 57.836 58.000 0.131 0.000 1.135 147 F CB 1.121 40.109 39.000 -0.019 0.000 1.120 147 F HN 0.463 nan 8.300 nan 0.000 0.495 148 L N 1.969 123.274 121.223 0.137 0.000 2.313 148 L HA -0.027 4.314 4.340 0.001 0.000 0.214 148 L C 1.051 177.879 176.870 -0.070 0.000 1.119 148 L CA 0.389 55.144 54.840 -0.142 0.000 0.809 148 L CB -0.239 41.790 42.059 -0.050 0.000 0.933 148 L HN 0.645 nan 8.230 nan 0.000 0.449 149 S N -1.283 114.444 115.700 0.044 0.000 2.584 149 S HA 0.100 4.570 4.470 0.001 0.000 0.270 149 S C 0.215 174.814 174.600 -0.002 0.000 1.346 149 S CA -0.518 57.690 58.200 0.012 0.000 1.018 149 S CB 1.609 64.807 63.200 -0.004 0.000 0.899 149 S HN 0.125 nan 8.310 nan 0.000 0.542 150 S N 1.318 117.023 115.700 0.008 0.000 2.594 150 S HA 0.673 5.143 4.470 0.001 0.000 0.322 150 S C -0.221 174.376 174.600 -0.006 0.000 1.085 150 S CA -0.606 57.607 58.200 0.023 0.000 1.116 150 S CB 0.279 63.547 63.200 0.114 0.000 0.979 150 S HN 1.006 nan 8.310 nan 0.000 0.465 151 T N 0.635 115.171 114.554 -0.029 0.000 2.865 151 T HA 0.498 4.849 4.350 0.001 0.000 0.294 151 T C 0.764 175.460 174.700 -0.006 0.000 1.119 151 T CA -0.721 61.364 62.100 -0.026 0.000 1.007 151 T CB 1.171 70.003 68.868 -0.061 0.000 1.225 151 T HN 0.281 nan 8.240 nan 0.000 0.515 152 E N 0.231 120.440 120.200 0.016 0.000 2.171 152 E HA -0.072 4.278 4.350 0.001 0.000 0.197 152 E C 2.204 178.823 176.600 0.033 0.000 0.997 152 E CA 1.778 58.194 56.400 0.027 0.000 0.810 152 E CB -0.471 29.252 29.700 0.039 0.000 0.738 152 E HN 0.730 nan 8.360 nan 0.000 0.467 153 A N -0.151 122.699 122.820 0.049 0.000 1.897 153 A HA -0.064 4.256 4.320 0.001 0.000 0.215 153 A C 0.706 178.300 177.584 0.017 0.000 1.181 153 A CA 1.287 53.371 52.037 0.078 0.000 0.620 153 A CB -0.072 19.049 19.000 0.203 0.000 0.821 153 A HN 0.282 nan 8.150 nan 0.000 0.443 154 Q N -1.765 118.012 119.800 -0.039 0.000 2.435 154 Q HA 0.617 4.957 4.340 0.001 0.000 0.282 154 Q C -1.253 174.720 176.000 -0.045 0.000 1.020 154 Q CA -0.688 55.086 55.803 -0.048 0.000 0.820 154 Q CB 0.752 29.434 28.738 -0.094 0.000 1.436 154 Q HN 0.368 nan 8.270 nan 0.000 0.395 155 Q N 0.386 120.165 119.800 -0.035 0.000 2.205 155 Q HA 0.613 4.953 4.340 0.001 0.000 0.249 155 Q C -0.563 175.414 176.000 -0.038 0.000 0.948 155 Q CA -0.918 54.852 55.803 -0.054 0.000 0.895 155 Q CB 1.878 30.565 28.738 -0.085 0.000 1.249 155 Q HN 0.712 nan 8.270 nan 0.000 0.458 156 S N 0.101 115.756 115.700 -0.076 0.000 2.580 156 S HA 0.052 4.523 4.470 0.001 0.000 0.274 156 S C 0.611 175.160 174.600 -0.085 0.000 1.329 156 S CA -0.395 57.749 58.200 -0.093 0.000 1.036 156 S CB 0.265 63.417 63.200 -0.079 0.000 0.919 156 S HN 0.619 nan 8.310 nan 0.000 0.515 157 Y N 3.355 123.696 120.300 0.069 0.000 2.569 157 Y HA 0.074 4.625 4.550 0.000 0.000 0.293 157 Y C 1.430 177.312 175.900 -0.030 0.000 1.144 157 Y CA 0.543 58.654 58.100 0.018 0.000 1.321 157 Y CB -0.779 37.754 38.460 0.122 0.000 0.982 157 Y HN 0.513 nan 8.280 nan 0.000 0.558 158 L N 0.271 121.484 121.223 -0.017 0.000 2.017 158 L HA -0.220 4.120 4.340 0.001 0.000 0.208 158 L C 2.514 179.450 176.870 0.110 0.000 1.073 158 L CA 1.575 56.551 54.840 0.228 0.000 0.745 158 L CB -0.633 41.637 42.059 0.351 0.000 0.894 158 L HN 0.236 nan 8.230 nan 0.000 0.432 159 Q N -0.312 119.339 119.800 -0.247 0.000 2.515 159 Q HA -0.184 4.156 4.340 0.001 0.000 0.215 159 Q C 1.481 177.377 176.000 -0.173 0.000 0.983 159 Q CA 0.786 56.331 55.803 -0.431 0.000 0.905 159 Q CB 0.158 28.550 28.738 -0.576 0.000 0.961 159 Q HN 0.396 nan 8.270 nan 0.000 0.503 160 E N -0.817 119.294 120.200 -0.149 0.000 2.474 160 E HA 0.028 4.379 4.350 0.001 0.000 0.194 160 E C -0.301 176.187 176.600 -0.187 0.000 1.041 160 E CA 0.200 56.487 56.400 -0.187 0.000 0.874 160 E CB 0.331 29.890 29.700 -0.234 0.000 0.914 160 E HN 0.156 nan 8.360 nan 0.000 0.498 161 F N 1.447 121.433 119.950 0.060 0.000 2.380 161 F HA 0.137 4.664 4.527 0.000 0.000 0.319 161 F C 1.311 177.124 175.800 0.022 0.000 1.113 161 F CA -1.136 56.898 58.000 0.057 0.000 1.056 161 F CB 0.488 39.547 39.000 0.098 0.000 1.289 161 F HN -0.305 nan 8.300 nan 0.000 0.515 162 S N 0.535 116.380 115.700 0.243 0.000 2.565 162 S HA 0.143 4.613 4.470 0.001 0.000 0.276 162 S C 1.139 175.748 174.600 0.016 0.000 1.326 162 S CA -0.725 57.510 58.200 0.058 0.000 1.045 162 S CB 1.068 64.286 63.200 0.030 0.000 0.918 162 S HN 0.800 nan 8.310 nan 0.000 0.505 163 K N 1.839 122.123 120.400 -0.195 0.000 2.077 163 K HA -0.298 4.022 4.320 0.001 0.000 0.213 163 K C 1.556 178.153 176.600 -0.005 0.000 1.051 163 K CA 2.269 58.350 56.287 -0.343 0.000 0.929 163 K CB -0.532 31.521 32.500 -0.745 0.000 0.715 163 K HN 0.899 nan 8.250 nan 0.000 0.451 164 H N -0.456 118.596 119.070 -0.030 0.000 2.462 164 H HA 0.004 4.560 4.556 0.000 0.000 0.292 164 H C 2.194 177.541 175.328 0.032 0.000 1.049 164 H CA 0.955 57.011 56.048 0.014 0.000 1.334 164 H CB 0.148 29.910 29.762 -0.001 0.000 1.404 164 H HN 0.196 nan 8.280 nan 0.000 0.544 165 I N 0.153 120.809 120.570 0.144 0.000 2.286 165 I HA -0.216 3.954 4.170 0.001 0.000 0.245 165 I C 1.623 177.778 176.117 0.064 0.000 1.104 165 I CA 0.446 61.779 61.300 0.054 0.000 1.397 165 I CB 0.170 38.168 38.000 -0.004 0.000 1.072 165 I HN 0.207 nan 8.210 nan 0.000 0.417 166 L N 0.595 121.929 121.223 0.186 0.000 2.083 166 L HA -0.203 4.137 4.340 0.001 0.000 0.209 166 L C 2.344 179.424 176.870 0.350 0.000 1.083 166 L CA 1.753 56.793 54.840 0.333 0.000 0.752 166 L CB -0.906 41.479 42.059 0.545 0.000 0.899 166 L HN 0.240 nan 8.230 nan 0.000 0.433 167 E N -0.912 119.468 120.200 0.299 0.000 2.051 167 E HA -0.206 4.144 4.350 0.001 0.000 0.192 167 E C 2.213 178.903 176.600 0.150 0.000 0.991 167 E CA 1.193 57.747 56.400 0.257 0.000 0.799 167 E CB -0.180 29.665 29.700 0.242 0.000 0.748 167 E HN 0.496 nan 8.360 nan 0.000 0.449 168 A N 1.125 123.996 122.820 0.085 0.000 1.902 168 A HA -0.179 4.141 4.320 0.001 0.000 0.217 168 A C 2.378 179.945 177.584 -0.028 0.000 1.181 168 A CA 1.695 53.743 52.037 0.019 0.000 0.623 168 A CB -0.467 18.528 19.000 -0.008 0.000 0.818 168 A HN 0.115 nan 8.150 nan 0.000 0.443 169 S N -0.663 114.984 115.700 -0.088 0.000 2.348 169 S HA -0.110 4.360 4.470 0.001 0.000 0.221 169 S C 1.441 175.858 174.600 -0.305 0.000 1.033 169 S CA 1.633 59.672 58.200 -0.269 0.000 1.010 169 S CB -0.503 62.418 63.200 -0.465 0.000 0.891 169 S HN 0.542 nan 8.310 nan 0.000 0.442 170 F N 1.662 121.631 119.950 0.032 0.000 2.789 170 F HA 0.259 4.787 4.527 0.000 0.000 0.300 170 F C 1.189 176.998 175.800 0.015 0.000 1.132 170 F CA -0.183 57.830 58.000 0.022 0.000 1.404 170 F CB -0.768 38.246 39.000 0.024 0.000 1.114 170 F HN 0.240 nan 8.300 nan 0.000 0.584 171 N N 1.199 119.988 118.700 0.148 0.000 2.696 171 N HA -0.228 4.512 4.740 0.001 0.000 0.256 171 N C -0.495 175.079 175.510 0.107 0.000 1.031 171 N CA 0.614 53.721 53.050 0.095 0.000 0.730 171 N CB -0.797 37.725 38.487 0.059 0.000 0.894 171 N HN 0.306 nan 8.380 nan 0.000 0.544 172 S N 0.230 116.009 115.700 0.132 0.000 2.570 172 S HA 0.465 4.936 4.470 0.001 0.000 0.270 172 S C -1.115 173.554 174.600 0.115 0.000 1.149 172 S CA -0.869 57.389 58.200 0.097 0.000 0.837 172 S CB 1.377 64.622 63.200 0.075 0.000 1.124 172 S HN 0.316 nan 8.310 nan 0.000 0.465 173 K N 1.804 122.253 120.400 0.081 0.000 2.249 173 K HA 0.292 4.612 4.320 0.001 0.000 0.280 173 K C 0.392 177.071 176.600 0.133 0.000 1.033 173 K CA -0.345 56.012 56.287 0.117 0.000 0.946 173 K CB 0.289 32.835 32.500 0.078 0.000 1.005 173 K HN 0.569 nan 8.250 nan 0.000 0.469 174 F N 2.534 122.536 119.950 0.086 0.000 2.346 174 F HA -0.222 4.306 4.527 0.000 0.000 0.301 174 F C 1.944 177.776 175.800 0.054 0.000 1.070 174 F CA 1.625 59.680 58.000 0.091 0.000 1.407 174 F CB 0.021 39.096 39.000 0.124 0.000 1.072 174 F HN 0.738 nan 8.300 nan 0.000 0.543 175 E N -0.181 119.983 120.200 -0.060 0.000 2.107 175 E HA -0.244 4.107 4.350 0.001 0.000 0.191 175 E C 2.063 178.535 176.600 -0.213 0.000 0.982 175 E CA 1.242 57.560 56.400 -0.135 0.000 0.809 175 E CB -0.155 29.538 29.700 -0.012 0.000 0.756 175 E HN 0.415 nan 8.360 nan 0.000 0.459 176 E N 0.556 120.654 120.200 -0.171 0.000 2.112 176 E HA -0.065 4.285 4.350 0.001 0.000 0.190 176 E C 1.863 178.290 176.600 -0.288 0.000 0.979 176 E CA 0.910 57.202 56.400 -0.180 0.000 0.814 176 E CB -0.141 29.492 29.700 -0.112 0.000 0.762 176 E HN 0.382 nan 8.360 nan 0.000 0.460 177 I N 0.671 121.037 120.570 -0.340 0.000 2.179 177 I HA -0.263 3.908 4.170 0.001 0.000 0.242 177 I C 2.266 177.968 176.117 -0.691 0.000 1.088 177 I CA 1.544 62.555 61.300 -0.481 0.000 1.357 177 I CB -0.404 37.420 38.000 -0.293 0.000 1.051 177 I HN 0.204 nan 8.210 nan 0.000 0.409 178 N N 0.830 119.088 118.700 -0.736 0.000 2.188 178 N HA -0.205 4.535 4.740 0.001 0.000 0.184 178 N C 1.966 177.265 175.510 -0.353 0.000 1.018 178 N CA 1.085 53.803 53.050 -0.554 0.000 0.858 178 N CB -0.027 38.107 38.487 -0.589 0.000 0.989 178 N HN 0.117 nan 8.380 nan 0.000 0.426 179 R N 0.032 120.347 120.500 -0.309 0.000 2.109 179 R HA -0.110 4.230 4.340 0.001 0.000 0.227 179 R C 1.855 178.018 176.300 -0.229 0.000 1.132 179 R CA 2.146 58.121 56.100 -0.208 0.000 0.907 179 R CB -0.750 29.448 30.300 -0.170 0.000 0.825 179 R HN 0.099 nan 8.270 nan 0.000 0.432 180 V N 0.913 120.666 119.914 -0.268 0.000 2.453 180 V HA -0.255 3.865 4.120 0.001 0.000 0.252 180 V C 2.036 177.938 176.094 -0.320 0.000 1.068 180 V CA 1.517 63.657 62.300 -0.267 0.000 1.070 180 V CB -0.423 31.233 31.823 -0.278 0.000 0.664 180 V HN 0.323 nan 8.190 nan 0.000 0.461 181 L N -2.283 118.644 121.223 -0.494 0.000 2.453 181 L HA 0.303 4.644 4.340 0.001 0.000 0.190 181 L C 1.733 178.412 176.870 -0.319 0.000 1.093 181 L CA 1.417 55.915 54.840 -0.570 0.000 0.834 181 L CB -0.501 40.871 42.059 -1.145 0.000 1.090 181 L HN 0.262 nan 8.230 nan 0.000 0.489 182 F N -0.667 119.210 119.950 -0.121 0.000 2.754 182 F HA 0.248 4.775 4.527 0.000 0.000 0.297 182 F C 0.847 176.607 175.800 -0.067 0.000 1.122 182 F CA -0.989 56.963 58.000 -0.079 0.000 1.400 182 F CB -0.907 38.063 39.000 -0.049 0.000 1.117 182 F HN -0.063 nan 8.300 nan 0.000 0.587 183 E N 2.356 122.581 120.200 0.041 0.000 2.752 183 E HA -0.138 4.213 4.350 0.001 0.000 0.241 183 E C 1.352 177.967 176.600 0.025 0.000 1.016 183 E CA 0.141 56.551 56.400 0.016 0.000 0.952 183 E CB 0.065 29.742 29.700 -0.038 0.000 0.921 183 E HN 0.607 nan 8.360 nan 0.000 0.515 184 E N 3.137 123.359 120.200 0.036 0.000 2.401 184 E HA -0.189 4.162 4.350 0.001 0.000 0.199 184 E C 0.508 177.116 176.600 0.012 0.000 1.023 184 E CA 0.494 56.909 56.400 0.026 0.000 0.859 184 E CB 0.152 29.868 29.700 0.027 0.000 0.780 184 E HN 0.301 nan 8.360 nan 0.000 0.523 185 E N 0.630 120.833 120.200 0.005 0.000 2.545 185 E HA 0.072 4.423 4.350 0.001 0.000 0.271 185 E C 0.185 176.780 176.600 -0.009 0.000 1.508 185 E CA 0.234 56.633 56.400 -0.001 0.000 1.774 185 E CB 0.224 29.921 29.700 -0.005 0.000 1.460 185 E HN 0.517 nan 8.360 nan 0.000 0.449 186 G N 1.121 109.917 108.800 -0.007 0.000 4.511 186 G HA2 -0.121 3.839 3.960 0.001 0.000 0.220 186 G HA3 -0.121 3.839 3.960 0.001 0.000 0.220 186 G C 0.153 175.045 174.900 -0.013 0.000 0.733 186 G CA -0.347 44.744 45.100 -0.014 0.000 0.897 186 G HN 0.330 nan 8.290 nan 0.000 0.691 187 Q N 0.450 120.248 119.800 -0.003 0.000 2.256 187 Q HA 0.698 5.038 4.340 0.001 0.000 0.232 187 Q C -0.563 175.436 176.000 -0.001 0.000 0.965 187 Q CA -0.702 55.099 55.803 -0.003 0.000 0.908 187 Q CB 1.056 29.799 28.738 0.008 0.000 1.209 187 Q HN 0.058 nan 8.270 nan 0.000 0.489 188 Q N 0.856 120.652 119.800 -0.008 0.000 2.318 188 Q HA 0.002 4.343 4.340 0.001 0.000 0.222 188 Q C 0.619 176.631 176.000 0.020 0.000 1.003 188 Q CA 0.050 55.853 55.803 -0.001 0.000 0.936 188 Q CB 0.864 29.589 28.738 -0.021 0.000 1.204 188 Q HN 0.967 nan 8.270 nan 0.000 0.524 189 E N -0.187 120.043 120.200 0.050 0.000 2.152 189 E HA -0.013 4.337 4.350 0.001 0.000 0.192 189 E C 0.187 176.860 176.600 0.121 0.000 0.983 189 E CA 0.856 57.306 56.400 0.083 0.000 0.818 189 E CB 0.309 30.074 29.700 0.109 0.000 0.758 189 E HN 0.628 nan 8.360 nan 0.000 0.467 190 G N -0.605 108.267 108.800 0.121 0.000 2.619 190 G HA2 0.251 4.212 3.960 0.001 0.000 0.305 190 G HA3 0.251 4.212 3.960 0.001 0.000 0.305 190 G C 0.324 175.148 174.900 -0.126 0.000 1.330 190 G CA -0.060 45.123 45.100 0.138 0.000 0.789 190 G HN 0.191 nan 8.290 nan 0.000 0.487 191 V N -1.871 117.698 119.914 -0.574 0.000 3.129 191 V HA 0.416 4.536 4.120 0.001 0.000 0.259 191 V C 0.863 176.800 176.094 -0.261 0.000 1.116 191 V CA 0.619 62.532 62.300 -0.644 0.000 1.127 191 V CB -0.691 30.325 31.823 -1.345 0.000 0.742 191 V HN 0.405 nan 8.190 nan 0.000 0.474 192 I N 1.093 121.654 120.570 -0.014 0.000 2.330 192 I HA 0.539 4.709 4.170 0.001 0.000 0.289 192 I C -0.557 175.601 176.117 0.068 0.000 1.001 192 I CA -0.384 61.021 61.300 0.175 0.000 1.193 192 I CB 1.648 39.898 38.000 0.417 0.000 1.345 192 I HN 0.003 nan 8.210 nan 0.000 0.461 193 V N 5.922 125.785 119.914 -0.086 0.000 3.074 193 V HA 0.352 4.473 4.120 0.001 0.000 0.314 193 V C -0.460 175.376 176.094 -0.431 0.000 1.117 193 V CA -0.778 61.356 62.300 -0.277 0.000 1.014 193 V CB 2.823 34.557 31.823 -0.148 0.000 1.057 193 V HN 0.812 nan 8.190 nan 0.000 0.438 194 N N 1.796 120.138 118.700 -0.597 0.000 2.479 194 N HA 0.649 5.390 4.740 0.001 0.000 0.285 194 N C -0.609 174.800 175.510 -0.168 0.000 1.075 194 N CA -0.446 52.346 53.050 -0.430 0.000 0.967 194 N CB 1.069 39.291 38.487 -0.441 0.000 1.137 194 N HN 0.602 nan 8.380 nan 0.000 0.472 195 I N -1.259 119.263 120.570 -0.080 0.000 3.264 195 I HA 0.597 4.767 4.170 0.001 0.000 0.309 195 I C -0.747 175.370 176.117 -0.001 0.000 1.099 195 I CA -0.986 60.295 61.300 -0.032 0.000 0.989 195 I CB 1.500 39.494 38.000 -0.010 0.000 1.250 195 I HN 0.297 nan 8.210 nan 0.000 0.478 196 D N 0.423 120.828 120.400 0.008 0.000 2.192 196 D HA 0.268 4.908 4.640 0.001 0.000 0.246 196 D C 0.855 177.172 176.300 0.027 0.000 1.042 196 D CA -0.123 53.887 54.000 0.017 0.000 0.847 196 D CB 2.157 42.965 40.800 0.012 0.000 1.186 196 D HN 0.755 nan 8.370 nan 0.000 0.461 197 S N 2.930 118.649 115.700 0.031 0.000 2.383 197 S HA -0.209 4.261 4.470 0.001 0.000 0.229 197 S C 1.398 176.017 174.600 0.032 0.000 1.030 197 S CA 0.988 59.209 58.200 0.036 0.000 1.002 197 S CB -0.161 63.058 63.200 0.033 0.000 0.829 197 S HN 0.612 nan 8.310 nan 0.000 0.467 198 E N 1.467 121.682 120.200 0.024 0.000 2.072 198 E HA -0.148 4.203 4.350 0.001 0.000 0.191 198 E C 2.471 179.084 176.600 0.022 0.000 0.985 198 E CA 1.103 57.516 56.400 0.020 0.000 0.801 198 E CB -0.247 29.462 29.700 0.015 0.000 0.750 198 E HN 0.662 nan 8.360 nan 0.000 0.452 199 Q N 0.613 120.427 119.800 0.023 0.000 2.014 199 Q HA -0.178 4.162 4.340 0.001 0.000 0.207 199 Q C 2.269 178.292 176.000 0.039 0.000 0.993 199 Q CA 1.648 57.465 55.803 0.024 0.000 0.850 199 Q CB -0.531 28.219 28.738 0.019 0.000 0.916 199 Q HN 0.452 nan 8.270 nan 0.000 0.417 200 I N -1.329 119.272 120.570 0.051 0.000 3.616 200 I HA 0.040 4.210 4.170 0.001 0.000 0.306 200 I C 1.553 177.706 176.117 0.059 0.000 1.232 200 I CA 0.145 61.488 61.300 0.072 0.000 1.182 200 I CB -0.031 38.026 38.000 0.095 0.000 1.007 200 I HN -0.057 nan 8.210 nan 0.000 0.479 201 K N 1.857 122.281 120.400 0.040 0.000 2.009 201 K HA -0.176 4.144 4.320 0.001 0.000 0.210 201 K C 2.050 178.663 176.600 0.022 0.000 1.049 201 K CA 1.727 58.031 56.287 0.027 0.000 0.929 201 K CB -0.020 32.491 32.500 0.019 0.000 0.714 201 K HN 0.388 nan 8.250 nan 0.000 0.440 202 E N 0.488 120.700 120.200 0.020 0.000 2.028 202 E HA -0.183 4.168 4.350 0.001 0.000 0.191 202 E C 2.041 178.643 176.600 0.002 0.000 0.988 202 E CA 0.821 57.223 56.400 0.005 0.000 0.799 202 E CB -0.461 29.237 29.700 -0.003 0.000 0.755 202 E HN 0.297 nan 8.360 nan 0.000 0.447 203 L N 1.468 122.705 121.223 0.024 0.000 1.951 203 L HA -0.297 4.043 4.340 0.001 0.000 0.222 203 L C 2.633 179.533 176.870 0.050 0.000 1.078 203 L CA 2.534 57.397 54.840 0.038 0.000 0.778 203 L CB -0.761 41.376 42.059 0.130 0.000 0.893 203 L HN 0.210 nan 8.230 nan 0.000 0.436 204 S N -0.381 115.366 115.700 0.079 0.000 2.389 204 S HA -0.322 4.148 4.470 0.001 0.000 0.231 204 S C 1.785 176.392 174.600 0.011 0.000 1.052 204 S CA 1.923 60.169 58.200 0.075 0.000 1.053 204 S CB -0.627 62.609 63.200 0.059 0.000 0.886 204 S HN 0.459 nan 8.310 nan 0.000 0.456 205 K N 0.538 120.939 120.400 0.002 0.000 1.991 205 K HA -0.175 4.145 4.320 0.001 0.000 0.212 205 K C 2.464 179.055 176.600 -0.015 0.000 1.049 205 K CA 1.633 57.912 56.287 -0.013 0.000 0.932 205 K CB -0.559 31.940 32.500 -0.000 0.000 0.717 205 K HN 0.583 nan 8.250 nan 0.000 0.441 206 H N 0.521 119.526 119.070 -0.108 0.000 2.421 206 H HA -0.045 4.511 4.556 0.001 0.000 0.298 206 H C 1.835 177.096 175.328 -0.111 0.000 1.087 206 H CA 1.333 57.288 56.048 -0.156 0.000 1.330 206 H CB 0.179 29.751 29.762 -0.316 0.000 1.388 206 H HN 0.244 nan 8.280 nan 0.000 0.526 207 A N 1.515 124.274 122.820 -0.102 0.000 1.841 207 A HA -0.202 4.118 4.320 0.001 0.000 0.216 207 A C 2.389 179.993 177.584 0.032 0.000 1.199 207 A CA 1.971 54.020 52.037 0.020 0.000 0.621 207 A CB -0.517 18.612 19.000 0.214 0.000 0.835 207 A HN 0.340 nan 8.150 nan 0.000 0.445 208 K N 0.211 120.607 120.400 -0.006 0.000 2.360 208 K HA -0.016 4.304 4.320 0.001 0.000 0.201 208 K C 1.934 178.582 176.600 0.081 0.000 1.046 208 K CA 1.235 57.548 56.287 0.043 0.000 0.940 208 K CB -0.114 32.294 32.500 -0.154 0.000 0.748 208 K HN 0.404 nan 8.250 nan 0.000 0.465 209 S N -0.345 115.313 115.700 -0.070 0.000 2.528 209 S HA 0.135 4.606 4.470 0.001 0.000 0.219 209 S C 0.405 174.914 174.600 -0.150 0.000 0.985 209 S CA -0.110 58.026 58.200 -0.106 0.000 0.914 209 S CB 0.303 63.433 63.200 -0.117 0.000 0.776 209 S HN 0.144 nan 8.310 nan 0.000 0.526 221 T N 1.360 115.900 114.554 -0.023 0.000 2.889 221 T HA 0.535 4.886 4.350 0.001 0.000 0.291 221 T C -0.630 174.027 174.700 -0.072 0.000 0.995 221 T CA 0.196 62.275 62.100 -0.037 0.000 1.092 221 T CB 1.393 70.243 68.868 -0.031 0.000 0.954 221 T HN 0.112 nan 8.240 nan 0.000 0.506 222 I N 2.165 122.674 120.570 -0.101 0.000 2.534 222 I HA 0.649 4.819 4.170 0.001 0.000 0.286 222 I C -0.214 175.829 176.117 -0.124 0.000 1.094 222 I CA 0.051 61.237 61.300 -0.190 0.000 1.055 222 I CB 0.844 38.608 38.000 -0.394 0.000 1.225 222 I HN 0.825 nan 8.210 nan 0.000 0.435 223 G N 4.703 113.458 108.800 -0.075 0.000 2.495 223 G HA2 0.459 4.419 3.960 0.001 0.000 0.294 223 G HA3 0.459 4.419 3.960 0.001 0.000 0.294 223 G C -2.011 172.892 174.900 0.004 0.000 1.397 223 G CA -0.439 44.666 45.100 0.008 0.000 0.790 223 G HN 0.735 nan 8.290 nan 0.000 0.486 224 N N -2.179 116.525 118.700 0.007 0.000 3.621 224 N HA 0.276 5.016 4.740 0.001 0.000 0.345 224 N C 0.844 176.288 175.510 -0.110 0.000 1.646 224 N CA -0.021 53.024 53.050 -0.008 0.000 0.731 224 N CB 0.189 38.738 38.487 0.102 0.000 2.435 224 N HN 0.599 nan 8.380 nan 0.000 0.613 225 E N -0.883 119.191 120.200 -0.211 0.000 2.338 225 E HA 0.037 4.388 4.350 0.001 0.000 0.197 225 E C 0.378 176.682 176.600 -0.494 0.000 1.007 225 E CA 1.057 57.222 56.400 -0.393 0.000 0.849 225 E CB -0.496 28.884 29.700 -0.535 0.000 0.774 225 E HN 0.416 nan 8.360 nan 0.000 0.506 226 F N 0.911 120.838 119.950 -0.037 0.000 2.530 226 F HA 0.377 4.904 4.527 0.000 0.000 0.292 226 F C 1.256 176.911 175.800 -0.242 0.000 1.109 226 F CA 0.597 58.569 58.000 -0.048 0.000 1.450 226 F CB 0.746 39.790 39.000 0.074 0.000 1.114 226 F HN 0.116 nan 8.300 nan 0.000 0.560 227 G N -0.830 107.760 108.800 -0.350 0.000 2.547 227 G HA2 0.386 4.346 3.960 0.001 0.000 0.291 227 G HA3 0.386 4.346 3.960 0.001 0.000 0.291 227 G C -1.969 172.370 174.900 -0.936 0.000 1.471 227 G CA -0.785 43.748 45.100 -0.945 0.000 0.798 227 G HN -0.151 nan 8.290 nan 0.000 0.504 228 N N -0.000 118.263 118.700 -0.728 0.000 2.310 228 N HA 0.496 5.236 4.740 0.001 0.000 0.292 228 N C -1.302 174.112 175.510 -0.160 0.000 1.049 228 N CA -0.448 52.407 53.050 -0.326 0.000 0.849 228 N CB 2.589 40.971 38.487 -0.175 0.000 1.532 228 N HN 0.424 nan 8.380 nan 0.000 0.479 229 L N 1.338 122.570 121.223 0.016 0.000 2.329 229 L HA 0.589 4.929 4.340 0.001 0.000 0.279 229 L C -0.570 176.324 176.870 0.040 0.000 1.014 229 L CA -0.294 54.605 54.840 0.097 0.000 0.814 229 L CB 1.667 43.831 42.059 0.175 0.000 1.257 229 L HN 0.452 nan 8.230 nan 0.000 0.424 230 T N 2.879 117.464 114.554 0.051 0.000 3.050 230 T HA 0.383 4.733 4.350 0.001 0.000 0.310 230 T C -0.954 173.768 174.700 0.038 0.000 0.978 230 T CA -0.688 61.430 62.100 0.030 0.000 1.013 230 T CB 1.327 70.206 68.868 0.020 0.000 1.000 230 T HN 0.497 nan 8.240 nan 0.000 0.447 231 E N 2.327 122.548 120.200 0.034 0.000 2.263 231 E HA 0.770 5.121 4.350 0.001 0.000 0.264 231 E C -0.519 176.086 176.600 0.009 0.000 0.923 231 E CA -1.191 55.226 56.400 0.029 0.000 0.802 231 E CB 2.401 32.132 29.700 0.052 0.000 1.228 231 E HN 0.380 nan 8.360 nan 0.000 0.417 232 R N -0.073 120.424 120.500 -0.005 0.000 2.668 232 R HA 0.427 4.768 4.340 0.001 0.000 0.272 232 R C -1.356 174.942 176.300 -0.003 0.000 1.019 232 R CA -0.732 55.365 56.100 -0.005 0.000 0.894 232 R CB 2.230 32.516 30.300 -0.024 0.000 1.228 232 R HN 0.600 nan 8.270 nan 0.000 0.460 233 T N -1.814 112.748 114.554 0.013 0.000 2.847 233 T HA 0.199 4.549 4.350 0.001 0.000 0.291 233 T C -0.728 173.992 174.700 0.033 0.000 0.998 233 T CA -0.936 61.175 62.100 0.019 0.000 0.967 233 T CB 1.453 70.328 68.868 0.012 0.000 0.954 233 T HN 0.399 nan 8.240 nan 0.000 0.441 234 D N 2.631 123.055 120.400 0.040 0.000 2.416 234 D HA 0.149 4.790 4.640 0.001 0.000 0.240 234 D C 0.862 177.185 176.300 0.039 0.000 1.250 234 D CA -0.184 53.847 54.000 0.052 0.000 0.967 234 D CB -0.011 40.826 40.800 0.061 0.000 1.059 234 D HN 0.609 nan 8.370 nan 0.000 0.512 235 N N 0.905 119.625 118.700 0.033 0.000 2.258 235 N HA -0.162 4.578 4.740 0.001 0.000 0.187 235 N C 1.583 177.109 175.510 0.026 0.000 1.012 235 N CA 0.968 54.034 53.050 0.026 0.000 0.870 235 N CB 0.222 38.722 38.487 0.022 0.000 0.977 235 N HN 0.181 nan 8.380 nan 0.000 0.434 236 S N 0.076 115.793 115.700 0.028 0.000 2.387 236 S HA 0.079 4.550 4.470 0.001 0.000 0.226 236 S C 1.550 176.167 174.600 0.028 0.000 1.026 236 S CA 0.675 58.890 58.200 0.025 0.000 0.972 236 S CB 0.060 63.274 63.200 0.024 0.000 0.814 236 S HN 0.211 nan 8.310 nan 0.000 0.477 237 L N 1.503 122.746 121.223 0.034 0.000 2.607 237 L HA 0.277 4.617 4.340 0.001 0.000 0.228 237 L C 0.727 177.625 176.870 0.046 0.000 1.123 237 L CA 0.051 54.916 54.840 0.041 0.000 0.890 237 L CB -0.167 41.918 42.059 0.044 0.000 1.103 237 L HN 0.238 nan 8.230 nan 0.000 0.468 238 N N 0.601 119.323 118.700 0.037 0.000 2.721 238 N HA -0.177 4.564 4.740 0.001 0.000 0.249 238 N C -0.986 174.540 175.510 0.027 0.000 1.072 238 N CA 0.505 53.574 53.050 0.031 0.000 0.710 238 N CB -0.655 37.853 38.487 0.034 0.000 0.993 238 N HN 0.062 nan 8.380 nan 0.000 0.547 239 V N 1.270 121.203 119.914 0.031 0.000 2.735 239 V HA 0.562 4.683 4.120 0.001 0.000 0.310 239 V C 0.440 176.559 176.094 0.041 0.000 1.061 239 V CA -0.912 61.406 62.300 0.029 0.000 0.913 239 V CB 2.304 34.147 31.823 0.035 0.000 1.005 239 V HN 0.224 nan 8.190 nan 0.000 0.428 240 L N 5.222 126.475 121.223 0.051 0.000 2.325 240 L HA 0.743 5.083 4.340 0.001 0.000 0.278 240 L C -1.166 175.744 176.870 0.067 0.000 1.023 240 L CA -0.408 54.462 54.840 0.050 0.000 0.811 240 L CB 1.505 43.597 42.059 0.056 0.000 1.249 240 L HN 0.608 nan 8.230 nan 0.000 0.431 241 I N 3.719 124.296 120.570 0.013 0.000 2.418 241 I HA 0.391 4.562 4.170 0.001 0.000 0.287 241 I C -0.488 175.599 176.117 -0.050 0.000 1.008 241 I CA -0.225 61.050 61.300 -0.041 0.000 1.104 241 I CB 1.897 39.817 38.000 -0.134 0.000 1.264 241 I HN 0.574 nan 8.210 nan 0.000 0.438 242 S N 3.310 118.975 115.700 -0.058 0.000 2.607 242 S HA 0.693 5.163 4.470 0.001 0.000 0.303 242 S C -0.556 174.038 174.600 -0.010 0.000 1.086 242 S CA -0.749 57.454 58.200 0.006 0.000 0.995 242 S CB 2.070 65.317 63.200 0.078 0.000 1.084 242 S HN 0.564 nan 8.310 nan 0.000 0.507 243 S N 1.068 116.794 115.700 0.044 0.000 2.619 243 S HA 0.619 5.089 4.470 0.001 0.000 0.280 243 S C -1.178 173.486 174.600 0.106 0.000 1.150 243 S CA -0.504 57.732 58.200 0.060 0.000 0.978 243 S CB 0.672 63.893 63.200 0.035 0.000 1.041 243 S HN 0.511 nan 8.310 nan 0.000 0.485 244 I N 2.637 123.313 120.570 0.177 0.000 2.545 244 I HA 0.465 4.635 4.170 0.001 0.000 0.292 244 I C -0.546 175.687 176.117 0.194 0.000 1.040 244 I CA -0.384 61.041 61.300 0.208 0.000 1.068 244 I CB 2.097 40.297 38.000 0.334 0.000 1.251 244 I HN 0.548 nan 8.210 nan 0.000 0.424 245 E N 6.626 126.846 120.200 0.033 0.000 2.272 245 E HA 0.770 5.120 4.350 0.001 0.000 0.269 245 E C -1.284 175.254 176.600 -0.103 0.000 0.877 245 E CA -0.730 55.661 56.400 -0.014 0.000 0.755 245 E CB 2.566 32.232 29.700 -0.058 0.000 1.192 245 E HN 0.398 nan 8.360 nan 0.000 0.422 246 M N 1.536 121.122 119.600 -0.024 0.000 2.446 246 M HA 0.321 4.801 4.480 0.001 0.000 0.294 246 M C -0.847 175.466 176.300 0.022 0.000 1.158 246 M CA -0.999 54.282 55.300 -0.031 0.000 0.899 246 M CB 2.392 35.060 32.600 0.113 0.000 1.687 246 M HN 0.308 nan 8.290 nan 0.000 0.455 247 E N 2.043 122.275 120.200 0.053 0.000 2.331 247 E HA 0.136 4.487 4.350 0.001 0.000 0.272 247 E C -0.543 176.131 176.600 0.123 0.000 1.036 247 E CA -0.261 56.193 56.400 0.090 0.000 0.864 247 E CB 1.036 30.809 29.700 0.122 0.000 1.035 247 E HN 0.593 nan 8.360 nan 0.000 0.408 248 E N 0.589 120.846 120.200 0.094 0.000 2.529 248 E HA 0.120 4.470 4.350 0.001 0.000 0.259 248 E C 0.777 177.392 176.600 0.027 0.000 0.966 248 E CA 0.765 57.200 56.400 0.059 0.000 0.937 248 E CB 0.144 29.873 29.700 0.049 0.000 0.923 248 E HN 0.647 nan 8.360 nan 0.000 0.468 249 G N 1.716 110.447 108.800 -0.115 0.000 2.157 249 G HA2 -0.180 3.781 3.960 0.001 0.000 0.248 249 G HA3 -0.180 3.781 3.960 0.001 0.000 0.248 249 G C 0.293 175.135 174.900 -0.097 0.000 0.979 249 G CA 0.001 44.876 45.100 -0.375 0.000 0.650 249 G HN 1.082 nan 8.290 nan 0.000 0.529 250 A N -0.696 122.155 122.820 0.050 0.000 2.279 250 A HA 0.922 5.242 4.320 0.001 0.000 0.303 250 A C -0.352 177.294 177.584 0.104 0.000 1.108 250 A CA -0.192 51.898 52.037 0.088 0.000 0.830 250 A CB 1.510 20.643 19.000 0.221 0.000 1.106 250 A HN 1.510 nan 8.150 nan 0.000 0.493 251 L N 0.846 122.135 121.223 0.109 0.000 2.409 251 L HA 0.606 4.946 4.340 0.001 0.000 0.272 251 L C -1.554 175.485 176.870 0.281 0.000 0.980 251 L CA -0.400 54.538 54.840 0.165 0.000 0.826 251 L CB 1.626 43.725 42.059 0.066 0.000 1.268 251 L HN 0.590 nan 8.230 nan 0.000 0.407 252 F N 6.630 126.659 119.950 0.132 0.000 2.377 252 F HA 0.390 4.918 4.527 0.001 0.000 0.360 252 F C 0.372 176.144 175.800 -0.046 0.000 1.147 252 F CA -1.057 56.925 58.000 -0.030 0.000 1.170 252 F CB 0.418 39.426 39.000 0.014 0.000 1.339 252 F HN 0.420 nan 8.300 nan 0.000 0.552 253 V N 5.086 125.128 119.914 0.213 0.000 3.230 253 V HA 0.151 4.271 4.120 0.001 0.000 0.302 253 V C -2.287 173.854 176.094 0.079 0.000 1.158 253 V CA -1.383 60.969 62.300 0.088 0.000 1.279 253 V CB -0.604 31.233 31.823 0.023 0.000 0.983 253 V HN 0.580 nan 8.190 nan 0.000 0.506 254 P HA 0.152 nan 4.420 nan 0.000 0.263 254 P C -0.477 176.824 177.300 0.001 0.000 1.175 254 P CA 1.037 64.117 63.100 -0.032 0.000 0.761 254 P CB -0.013 31.668 31.700 -0.032 0.000 0.794 255 H N 0.623 119.579 119.070 -0.190 0.000 2.876 255 H HA 0.481 5.037 4.556 0.001 0.000 0.284 255 H C -1.652 173.628 175.328 -0.080 0.000 1.445 255 H CA -0.798 55.131 56.048 -0.198 0.000 1.141 255 H CB 0.582 30.139 29.762 -0.341 0.000 1.816 255 H HN 0.473 nan 8.280 nan 0.000 0.511 256 Y N -0.854 119.406 120.300 -0.067 0.000 2.581 256 Y HA 0.621 5.171 4.550 0.001 0.000 0.337 256 Y C -2.463 173.603 175.900 0.277 0.000 1.108 256 Y CA -1.377 56.692 58.100 -0.052 0.000 1.033 256 Y CB 0.950 39.359 38.460 -0.085 0.000 1.318 256 Y HN 0.478 nan 8.280 nan 0.000 0.459 257 Y N 2.199 122.588 120.300 0.148 0.000 2.326 257 Y HA 0.315 4.865 4.550 0.001 0.000 0.337 257 Y C 1.558 177.580 175.900 0.202 0.000 1.023 257 Y CA -1.011 57.144 58.100 0.092 0.000 1.143 257 Y CB 1.931 40.421 38.460 0.050 0.000 1.183 257 Y HN 0.911 nan 8.280 nan 0.000 0.485 258 S N 2.437 118.291 115.700 0.257 0.000 2.370 258 S HA -0.217 4.253 4.470 0.001 0.000 0.226 258 S C 1.101 175.795 174.600 0.157 0.000 1.033 258 S CA 1.783 60.130 58.200 0.246 0.000 1.011 258 S CB -0.113 63.166 63.200 0.132 0.000 0.852 258 S HN 0.807 nan 8.310 nan 0.000 0.457 259 K N 0.029 120.495 120.400 0.110 0.000 2.567 259 K HA 0.540 4.861 4.320 0.001 0.000 0.218 259 K C 0.379 177.012 176.600 0.055 0.000 1.440 259 K CA 0.270 56.597 56.287 0.067 0.000 0.995 259 K CB 0.410 32.934 32.500 0.040 0.000 1.186 259 K HN 0.301 nan 8.250 nan 0.000 0.593 260 A N 2.341 125.216 122.820 0.090 0.000 2.363 260 A HA 0.484 4.805 4.320 0.001 0.000 0.270 260 A C -0.162 177.448 177.584 0.044 0.000 1.121 260 A CA -0.522 51.561 52.037 0.078 0.000 0.800 260 A CB 0.008 19.092 19.000 0.140 0.000 1.052 260 A HN 0.321 nan 8.150 nan 0.000 0.493 261 I N 3.314 123.857 120.570 -0.044 0.000 2.297 261 I HA 0.184 4.354 4.170 0.001 0.000 0.291 261 I C -0.567 175.474 176.117 -0.126 0.000 1.033 261 I CA -0.321 60.904 61.300 -0.125 0.000 1.253 261 I CB 1.221 39.114 38.000 -0.180 0.000 1.396 261 I HN 0.278 nan 8.210 nan 0.000 0.476 262 V N 8.104 127.944 119.914 -0.123 0.000 2.407 262 V HA 0.362 4.482 4.120 0.001 0.000 0.278 262 V C 0.228 176.268 176.094 -0.090 0.000 1.037 262 V CA -0.424 61.821 62.300 -0.092 0.000 0.900 262 V CB 1.592 33.338 31.823 -0.128 0.000 0.983 262 V HN 0.461 nan 8.190 nan 0.000 0.459 263 I N 5.948 126.502 120.570 -0.028 0.000 2.330 263 I HA 0.387 4.557 4.170 0.001 0.000 0.289 263 I C -0.338 175.854 176.117 0.124 0.000 1.001 263 I CA -0.174 61.150 61.300 0.040 0.000 1.193 263 I CB 1.216 39.267 38.000 0.084 0.000 1.345 263 I HN 0.348 nan 8.210 nan 0.000 0.461 264 L N 7.286 128.614 121.223 0.175 0.000 2.307 264 L HA 0.614 4.954 4.340 0.001 0.000 0.284 264 L C -0.816 176.240 176.870 0.310 0.000 1.023 264 L CA -0.774 54.193 54.840 0.212 0.000 0.810 264 L CB 1.957 44.156 42.059 0.233 0.000 1.231 264 L HN 0.298 nan 8.230 nan 0.000 0.423 265 V N 4.466 124.557 119.914 0.296 0.000 2.487 265 V HA 0.320 4.440 4.120 0.001 0.000 0.298 265 V C -0.063 176.216 176.094 0.308 0.000 1.028 265 V CA -0.761 61.733 62.300 0.324 0.000 0.860 265 V CB 2.080 34.078 31.823 0.293 0.000 0.991 265 V HN 0.380 nan 8.190 nan 0.000 0.427 266 V N 5.072 125.150 119.914 0.274 0.000 2.408 266 V HA 0.227 4.347 4.120 0.001 0.000 0.267 266 V C 0.944 177.060 176.094 0.037 0.000 1.047 266 V CA -0.197 62.158 62.300 0.092 0.000 0.937 266 V CB 0.943 32.813 31.823 0.080 0.000 0.999 266 V HN 0.896 nan 8.190 nan 0.000 0.472 267 N N 3.404 122.080 118.700 -0.039 0.000 2.278 267 N HA 0.062 4.802 4.740 0.001 0.000 0.181 267 N C 0.378 175.859 175.510 -0.048 0.000 1.023 267 N CA 0.688 53.726 53.050 -0.021 0.000 0.862 267 N CB 0.396 38.874 38.487 -0.016 0.000 1.003 267 N HN 0.744 nan 8.380 nan 0.000 0.431 268 E N -1.605 118.536 120.200 -0.100 0.000 2.366 268 E HA 0.602 4.952 4.350 0.001 0.000 0.278 268 E C -0.384 176.133 176.600 -0.138 0.000 0.923 268 E CA -0.426 55.922 56.400 -0.087 0.000 0.761 268 E CB 2.612 32.273 29.700 -0.064 0.000 1.231 268 E HN 0.268 nan 8.360 nan 0.000 0.443 269 G N 1.508 110.253 108.800 -0.093 0.000 2.610 269 G HA2 -0.102 3.859 3.960 0.001 0.000 0.304 269 G HA3 -0.102 3.859 3.960 0.001 0.000 0.304 269 G C -1.056 173.799 174.900 -0.075 0.000 1.309 269 G CA -0.770 44.273 45.100 -0.094 0.000 0.906 269 G HN 0.463 nan 8.290 nan 0.000 0.521 270 E N -0.798 119.374 120.200 -0.047 0.000 2.293 270 E HA 0.741 5.092 4.350 0.001 0.000 0.270 270 E C 0.124 176.750 176.600 0.043 0.000 0.879 270 E CA -0.045 56.358 56.400 0.006 0.000 0.756 270 E CB 2.030 31.746 29.700 0.027 0.000 1.208 270 E HN 1.441 nan 8.360 nan 0.000 0.428 271 A N 1.905 124.786 122.820 0.102 0.000 2.587 271 A HA 0.627 4.947 4.320 0.001 0.000 0.293 271 A C -1.867 175.801 177.584 0.141 0.000 1.087 271 A CA -0.652 51.492 52.037 0.178 0.000 0.692 271 A CB 1.315 20.543 19.000 0.380 0.000 1.291 271 A HN 0.722 nan 8.150 nan 0.000 0.407 272 H N -0.083 119.007 119.070 0.034 0.000 2.505 272 H HA 0.672 5.229 4.556 0.000 0.000 0.338 272 H C -1.372 173.909 175.328 -0.078 0.000 1.057 272 H CA -0.502 55.525 56.048 -0.035 0.000 1.202 272 H CB 1.496 31.241 29.762 -0.029 0.000 1.466 272 H HN 0.730 nan 8.280 nan 0.000 0.499 273 V N 4.885 124.335 119.914 -0.774 0.000 2.628 273 V HA 0.451 4.571 4.120 0.001 0.000 0.306 273 V C -0.938 174.727 176.094 -0.715 0.000 1.045 273 V CA -0.469 61.411 62.300 -0.701 0.000 0.905 273 V CB 1.802 33.143 31.823 -0.803 0.000 0.997 273 V HN 0.992 nan 8.190 nan 0.000 0.436 274 E N 4.826 124.770 120.200 -0.427 0.000 2.244 274 E HA 0.479 4.829 4.350 0.001 0.000 0.260 274 E C -1.708 174.832 176.600 -0.099 0.000 0.884 274 E CA -0.592 55.686 56.400 -0.203 0.000 0.777 274 E CB 2.258 31.900 29.700 -0.098 0.000 1.197 274 E HN 0.542 nan 8.360 nan 0.000 0.416 275 L N 3.606 124.857 121.223 0.047 0.000 2.362 275 L HA 0.455 4.795 4.340 0.001 0.000 0.275 275 L C -1.402 175.567 176.870 0.164 0.000 0.998 275 L CA -0.824 54.080 54.840 0.106 0.000 0.820 275 L CB 1.900 44.104 42.059 0.242 0.000 1.270 275 L HN 0.290 nan 8.230 nan 0.000 0.415 276 V N 5.196 125.153 119.914 0.071 0.000 2.328 276 V HA 0.836 4.957 4.120 0.001 0.000 0.278 276 V C 0.563 176.671 176.094 0.024 0.000 1.021 276 V CA 0.020 62.359 62.300 0.066 0.000 0.838 276 V CB 0.602 32.392 31.823 -0.054 0.000 0.999 276 V HN 0.929 nan 8.190 nan 0.000 0.447 277 G N 5.785 114.728 108.800 0.237 0.000 3.042 277 G HA2 0.779 4.740 3.960 0.001 0.000 0.278 277 G HA3 0.779 4.740 3.960 0.001 0.000 0.278 277 G C -3.072 171.960 174.900 0.220 0.000 1.371 277 G CA -1.495 43.661 45.100 0.093 0.000 1.009 277 G HN 0.493 nan 8.290 nan 0.000 0.523 278 P HA 0.240 nan 4.420 nan 0.000 0.276 278 P C 0.000 177.465 177.300 0.274 0.000 1.261 278 P CA -0.323 62.901 63.100 0.207 0.000 0.800 278 P CB 1.921 33.692 31.700 0.118 0.000 1.066 279 K N -0.549 119.949 120.400 0.164 0.000 2.439 279 K HA 0.128 4.449 4.320 0.001 0.000 0.197 279 K C 1.074 177.773 176.600 0.166 0.000 1.041 279 K CA 0.744 57.117 56.287 0.144 0.000 0.970 279 K CB -0.141 32.387 32.500 0.046 0.000 0.773 279 K HN 0.691 nan 8.250 nan 0.000 0.479 284 T N -2.752 111.803 114.554 0.002 0.000 2.762 284 T HA 0.583 4.933 4.350 0.001 0.000 0.272 284 T C 0.538 175.209 174.700 -0.048 0.000 0.982 284 T CA -0.867 61.214 62.100 -0.031 0.000 1.013 284 T CB 0.868 69.704 68.868 -0.054 0.000 1.309 284 T HN 0.173 nan 8.240 nan 0.000 0.572 285 L N 0.039 121.188 121.223 -0.123 0.000 2.910 285 L HA 0.360 4.701 4.340 0.001 0.000 0.252 285 L C 0.327 176.830 176.870 -0.612 0.000 1.195 285 L CA -0.148 54.571 54.840 -0.201 0.000 1.003 285 L CB 0.027 42.016 42.059 -0.117 0.000 1.328 285 L HN 0.650 nan 8.230 nan 0.000 0.540 286 E N 0.315 120.231 120.200 -0.473 0.000 2.227 286 E HA 0.323 4.673 4.350 0.001 0.000 0.282 286 E C -1.243 175.048 176.600 -0.514 0.000 1.015 286 E CA -0.427 55.662 56.400 -0.518 0.000 0.823 286 E CB 1.174 30.741 29.700 -0.221 0.000 1.081 286 E HN -0.015 nan 8.360 nan 0.000 0.396 287 Y N 0.926 121.207 120.300 -0.032 0.000 2.568 287 Y HA 0.496 5.046 4.550 0.001 0.000 0.327 287 Y C 0.251 176.133 175.900 -0.029 0.000 1.163 287 Y CA -1.288 56.793 58.100 -0.031 0.000 1.219 287 Y CB 1.203 39.633 38.460 -0.051 0.000 1.308 287 Y HN 0.473 nan 8.280 nan 0.000 0.503 288 E N -0.436 119.850 120.200 0.142 0.000 2.335 288 E HA 0.374 4.724 4.350 0.001 0.000 0.280 288 E C -1.618 174.890 176.600 -0.154 0.000 0.918 288 E CA -0.499 55.864 56.400 -0.061 0.000 0.765 288 E CB 1.812 31.419 29.700 -0.155 0.000 1.218 288 E HN 0.507 nan 8.360 nan 0.000 0.425 289 S N 2.934 118.515 115.700 -0.199 0.000 2.465 289 S HA 0.342 4.813 4.470 0.001 0.000 0.279 289 S C -1.355 173.080 174.600 -0.274 0.000 1.201 289 S CA -0.286 57.837 58.200 -0.127 0.000 1.053 289 S CB 0.061 63.233 63.200 -0.047 0.000 0.953 289 S HN 0.343 nan 8.310 nan 0.000 0.488 290 Y N 4.571 124.956 120.300 0.141 0.000 2.342 290 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 290 Y C 0.784 176.776 175.900 0.153 0.000 0.965 290 Y CA -0.691 57.534 58.100 0.210 0.000 1.159 290 Y CB 1.023 39.709 38.460 0.376 0.000 1.157 290 Y HN 0.481 nan 8.280 nan 0.000 0.486 291 R N 2.161 122.766 120.500 0.176 0.000 2.803 291 R HA 0.969 5.309 4.340 0.001 0.000 0.276 291 R C -1.147 175.137 176.300 -0.027 0.000 0.978 291 R CA -1.287 54.826 56.100 0.023 0.000 0.939 291 R CB 2.256 32.580 30.300 0.040 0.000 1.179 291 R HN 0.682 nan 8.270 nan 0.000 0.472 292 A N 1.155 123.846 122.820 -0.214 0.000 2.610 292 A HA 0.463 4.784 4.320 0.001 0.000 0.291 292 A C -1.622 175.804 177.584 -0.264 0.000 1.086 292 A CA -0.890 50.955 52.037 -0.319 0.000 0.677 292 A CB 1.800 20.442 19.000 -0.595 0.000 1.278 292 A HN 0.542 nan 8.150 nan 0.000 0.414 293 E N 1.241 121.319 120.200 -0.203 0.000 2.102 293 E HA 0.487 4.838 4.350 0.001 0.000 0.263 293 E C -1.210 175.368 176.600 -0.036 0.000 0.894 293 E CA -0.519 55.857 56.400 -0.040 0.000 0.746 293 E CB 1.398 31.116 29.700 0.031 0.000 1.129 293 E HN 0.393 nan 8.360 nan 0.000 0.416 294 L N 1.909 123.149 121.223 0.028 0.000 2.379 294 L HA 0.478 4.818 4.340 0.001 0.000 0.269 294 L C 0.635 177.599 176.870 0.157 0.000 1.084 294 L CA -0.300 54.640 54.840 0.167 0.000 0.802 294 L CB 1.067 43.254 42.059 0.213 0.000 1.175 294 L HN 0.572 nan 8.230 nan 0.000 0.448 295 S N 0.161 115.975 115.700 0.191 0.000 2.625 295 S HA 0.440 4.910 4.470 0.001 0.000 0.271 295 S C -0.753 173.924 174.600 0.129 0.000 1.161 295 S CA -1.195 57.077 58.200 0.120 0.000 0.820 295 S CB 1.107 64.371 63.200 0.107 0.000 1.137 295 S HN 0.483 nan 8.310 nan 0.000 0.470 296 K N 0.808 121.250 120.400 0.069 0.000 2.464 296 K HA -0.139 4.182 4.320 0.001 0.000 0.265 296 K C -0.658 176.004 176.600 0.105 0.000 1.055 296 K CA 1.580 57.902 56.287 0.059 0.000 1.161 296 K CB -0.523 31.989 32.500 0.020 0.000 0.804 296 K HN 0.654 nan 8.250 nan 0.000 0.486 297 D N 1.888 122.364 120.400 0.126 0.000 3.090 297 D HA -0.164 4.476 4.640 0.001 0.000 0.215 297 D C -0.950 175.607 176.300 0.428 0.000 1.140 297 D CA 1.267 55.383 54.000 0.194 0.000 0.937 297 D CB -0.769 40.021 40.800 -0.017 0.000 1.108 297 D HN 0.596 nan 8.370 nan 0.000 0.420 298 D N -0.341 120.280 120.400 0.369 0.000 2.210 298 D HA 0.412 5.053 4.640 0.001 0.000 0.249 298 D C 0.232 176.795 176.300 0.439 0.000 1.062 298 D CA -0.264 53.980 54.000 0.406 0.000 0.891 298 D CB 1.524 42.599 40.800 0.459 0.000 1.186 298 D HN -0.153 nan 8.370 nan 0.000 0.432 299 V N 3.251 123.406 119.914 0.400 0.000 2.417 299 V HA 0.395 4.515 4.120 0.001 0.000 0.291 299 V C -0.561 175.868 176.094 0.557 0.000 1.024 299 V CA -0.865 61.662 62.300 0.377 0.000 0.861 299 V CB 1.131 33.009 31.823 0.091 0.000 0.985 299 V HN 0.357 nan 8.190 nan 0.000 0.436 300 F N 4.810 124.989 119.950 0.381 0.000 2.493 300 F HA 0.702 5.229 4.527 0.000 0.000 0.329 300 F C -0.292 175.666 175.800 0.263 0.000 1.126 300 F CA -0.582 57.657 58.000 0.398 0.000 0.937 300 F CB 1.712 40.906 39.000 0.322 0.000 1.146 300 F HN 0.282 nan 8.300 nan 0.000 0.442 301 V N 7.323 127.130 119.914 -0.179 0.000 2.509 301 V HA 0.347 4.467 4.120 0.001 0.000 0.284 301 V C 0.034 175.913 176.094 -0.358 0.000 1.047 301 V CA -0.484 61.723 62.300 -0.155 0.000 0.952 301 V CB 1.475 33.295 31.823 -0.005 0.000 0.988 301 V HN 0.562 nan 8.190 nan 0.000 0.469 302 I N 6.617 127.042 120.570 -0.242 0.000 2.464 302 I HA 0.347 4.517 4.170 0.001 0.000 0.277 302 I C -2.518 173.378 176.117 -0.369 0.000 1.040 302 I CA -1.804 59.318 61.300 -0.297 0.000 1.153 302 I CB 1.783 39.675 38.000 -0.180 0.000 1.274 302 I HN 0.436 nan 8.210 nan 0.000 0.469 303 P HA 0.069 nan 4.420 nan 0.000 0.269 303 P C -0.158 176.881 177.300 -0.435 0.000 1.215 303 P CA -0.228 62.472 63.100 -0.666 0.000 0.780 303 P CB 0.651 31.488 31.700 -1.439 0.000 0.898 304 A N 3.090 125.765 122.820 -0.242 0.000 2.546 304 A HA 0.349 4.670 4.320 0.001 0.000 0.243 304 A C 1.354 178.968 177.584 0.051 0.000 1.063 304 A CA 0.657 52.668 52.037 -0.043 0.000 0.757 304 A CB -1.423 17.572 19.000 -0.010 0.000 0.991 304 A HN 0.786 nan 8.150 nan 0.000 0.503 305 A N 1.215 124.099 122.820 0.107 0.000 3.413 305 A HA -0.199 4.122 4.320 0.001 0.000 0.268 305 A C 0.120 177.620 177.584 -0.140 0.000 1.128 305 A CA 1.542 53.551 52.037 -0.045 0.000 1.062 305 A CB -2.679 16.246 19.000 -0.125 0.000 1.121 305 A HN 1.226 nan 8.150 nan 0.000 0.895 306 Y N 0.135 120.286 120.300 -0.247 0.000 2.393 306 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 306 Y C -1.889 173.865 175.900 -0.243 0.000 1.029 306 Y CA -2.179 55.757 58.100 -0.273 0.000 1.239 306 Y CB 0.085 38.375 38.460 -0.283 0.000 1.170 306 Y HN 0.153 nan 8.280 nan 0.000 0.515 307 P HA 0.121 nan 4.420 nan 0.000 0.266 307 P C -0.837 176.351 177.300 -0.187 0.000 1.195 307 P CA 0.121 63.142 63.100 -0.132 0.000 0.768 307 P CB 0.989 32.607 31.700 -0.137 0.000 0.838 308 V N 1.574 121.284 119.914 -0.339 0.000 3.120 308 V HA 0.809 4.929 4.120 0.001 0.000 0.303 308 V C -1.646 174.216 176.094 -0.387 0.000 1.238 308 V CA -0.673 61.412 62.300 -0.358 0.000 1.008 308 V CB 2.200 33.776 31.823 -0.413 0.000 1.064 308 V HN 0.677 nan 8.190 nan 0.000 0.434 309 A N 5.487 128.166 122.820 -0.235 0.000 2.486 309 A HA 0.938 5.258 4.320 0.001 0.000 0.300 309 A C -1.532 175.985 177.584 -0.111 0.000 1.048 309 A CA -0.510 51.452 52.037 -0.125 0.000 0.696 309 A CB 1.669 20.637 19.000 -0.054 0.000 1.278 309 A HN 0.838 nan 8.150 nan 0.000 0.405 310 I N 1.224 121.790 120.570 -0.007 0.000 2.478 310 I HA 0.391 4.561 4.170 0.001 0.000 0.287 310 I C -0.407 175.797 176.117 0.146 0.000 1.042 310 I CA -0.601 60.713 61.300 0.024 0.000 1.067 310 I CB 2.224 40.231 38.000 0.011 0.000 1.233 310 I HN 0.617 nan 8.210 nan 0.000 0.431 311 K N 5.480 125.968 120.400 0.148 0.000 2.263 311 K HA 0.691 5.011 4.320 0.001 0.000 0.272 311 K C -0.332 176.371 176.600 0.171 0.000 1.033 311 K CA -0.274 56.111 56.287 0.164 0.000 0.884 311 K CB 1.395 34.004 32.500 0.182 0.000 1.107 311 K HN 0.697 nan 8.250 nan 0.000 0.460 312 A N 3.534 126.453 122.820 0.164 0.000 2.444 312 A HA 0.151 4.472 4.320 0.001 0.000 0.273 312 A C 0.830 178.455 177.584 0.069 0.000 1.136 312 A CA 0.063 52.191 52.037 0.153 0.000 0.799 312 A CB -0.177 18.918 19.000 0.160 0.000 1.081 312 A HN 0.930 nan 8.150 nan 0.000 0.509 313 T N -0.692 113.901 114.554 0.064 0.000 3.060 313 T HA 0.347 4.698 4.350 0.001 0.000 0.249 313 T C 0.590 175.296 174.700 0.009 0.000 1.079 313 T CA 0.518 62.631 62.100 0.021 0.000 1.013 313 T CB -0.484 68.402 68.868 0.030 0.000 0.975 313 T HN 1.472 nan 8.240 nan 0.000 0.518 314 S N 0.236 115.947 115.700 0.018 0.000 2.588 314 S HA 0.486 4.957 4.470 0.001 0.000 0.269 314 S C -1.654 172.950 174.600 0.008 0.000 1.157 314 S CA -1.093 57.114 58.200 0.010 0.000 0.824 314 S CB 0.539 63.742 63.200 0.004 0.000 1.126 314 S HN 0.035 nan 8.310 nan 0.000 0.464 315 N N 0.352 119.056 118.700 0.005 0.000 2.411 315 N HA 0.378 5.118 4.740 0.001 0.000 0.265 315 N C -0.765 174.719 175.510 -0.043 0.000 1.266 315 N CA 0.243 53.291 53.050 -0.004 0.000 0.889 315 N CB 0.821 39.306 38.487 -0.005 0.000 1.069 315 N HN 0.648 nan 8.380 nan 0.000 0.476 316 V N 2.986 122.862 119.914 -0.063 0.000 2.789 316 V HA 0.597 4.717 4.120 0.001 0.000 0.311 316 V C -1.484 174.461 176.094 -0.249 0.000 1.073 316 V CA -0.852 61.330 62.300 -0.197 0.000 0.921 316 V CB 1.951 33.616 31.823 -0.263 0.000 1.009 316 V HN 0.894 nan 8.190 nan 0.000 0.426 317 N N 4.538 123.020 118.700 -0.363 0.000 2.295 317 N HA 0.541 5.281 4.740 0.001 0.000 0.293 317 N C -1.594 173.722 175.510 -0.324 0.000 1.040 317 N CA -0.422 52.493 53.050 -0.225 0.000 0.840 317 N CB 1.826 40.268 38.487 -0.075 0.000 1.468 317 N HN 0.364 nan 8.380 nan 0.000 0.478 318 F N -0.212 119.765 119.950 0.045 0.000 2.556 318 F HA 0.624 5.151 4.527 0.000 0.000 0.327 318 F C 0.529 176.335 175.800 0.010 0.000 1.059 318 F CA -0.623 57.408 58.000 0.050 0.000 0.953 318 F CB 2.356 41.405 39.000 0.082 0.000 1.227 318 F HN 0.247 nan 8.300 nan 0.000 0.478 319 T N 0.696 115.355 114.554 0.175 0.000 2.881 319 T HA 0.706 5.056 4.350 0.001 0.000 0.290 319 T C -0.355 174.250 174.700 -0.159 0.000 1.000 319 T CA -0.863 61.218 62.100 -0.030 0.000 0.978 319 T CB 1.587 70.403 68.868 -0.087 0.000 0.997 319 T HN 0.947 nan 8.240 nan 0.000 0.443 320 G N 1.640 110.264 108.800 -0.294 0.000 2.619 320 G HA2 0.746 4.707 3.960 0.001 0.000 0.296 320 G HA3 0.746 4.707 3.960 0.001 0.000 0.296 320 G C -1.718 172.867 174.900 -0.525 0.000 1.334 320 G CA -0.664 44.235 45.100 -0.335 0.000 0.934 320 G HN 0.510 nan 8.290 nan 0.000 0.476 321 F N -0.011 119.956 119.950 0.029 0.000 2.508 321 F HA 0.664 5.192 4.527 0.001 0.000 0.325 321 F C 0.729 176.501 175.800 -0.047 0.000 1.090 321 F CA -0.887 57.104 58.000 -0.015 0.000 0.945 321 F CB 2.773 41.749 39.000 -0.040 0.000 1.156 321 F HN 0.594 nan 8.300 nan 0.000 0.463 322 G N 3.516 112.394 108.800 0.129 0.000 2.588 322 G HA2 0.583 4.544 3.960 0.001 0.000 0.312 322 G HA3 0.583 4.544 3.960 0.001 0.000 0.312 322 G C -0.801 174.095 174.900 -0.006 0.000 1.257 322 G CA -0.616 44.523 45.100 0.064 0.000 0.994 322 G HN 0.771 nan 8.290 nan 0.000 0.498 323 I N 0.392 120.896 120.570 -0.109 0.000 2.577 323 I HA 0.645 4.815 4.170 0.001 0.000 0.300 323 I C 0.424 176.490 176.117 -0.085 0.000 0.990 323 I CA -0.807 60.388 61.300 -0.174 0.000 1.283 323 I CB 1.556 39.283 38.000 -0.456 0.000 1.411 323 I HN 0.457 nan 8.210 nan 0.000 0.515 324 N N 3.108 121.783 118.700 -0.042 0.000 2.746 324 N HA -0.192 4.548 4.740 0.001 0.000 0.250 324 N C 0.202 175.713 175.510 0.002 0.000 1.055 324 N CA 0.897 53.942 53.050 -0.008 0.000 0.699 324 N CB -0.787 37.693 38.487 -0.011 0.000 0.919 324 N HN 0.929 nan 8.380 nan 0.000 0.548 325 A N -0.204 122.619 122.820 0.005 0.000 2.169 325 A HA 0.192 4.512 4.320 0.001 0.000 0.210 325 A C 0.709 178.291 177.584 -0.002 0.000 1.168 325 A CA 0.067 52.108 52.037 0.006 0.000 0.813 325 A CB 0.085 19.093 19.000 0.014 0.000 0.861 325 A HN 0.457 nan 8.150 nan 0.000 0.481 326 N N 2.092 120.794 118.700 0.004 0.000 2.447 326 N HA 0.073 4.814 4.740 0.001 0.000 0.263 326 N C 0.216 175.723 175.510 -0.004 0.000 1.226 326 N CA 0.468 53.519 53.050 0.001 0.000 0.906 326 N CB 0.161 38.652 38.487 0.008 0.000 1.060 326 N HN 0.316 nan 8.380 nan 0.000 0.468 327 N N -0.201 118.492 118.700 -0.012 0.000 2.984 327 N HA -0.223 4.517 4.740 0.001 0.000 0.227 327 N C -0.340 175.153 175.510 -0.027 0.000 0.903 327 N CA 0.460 53.501 53.050 -0.015 0.000 0.995 327 N CB -1.349 37.135 38.487 -0.005 0.000 1.065 327 N HN 0.706 nan 8.380 nan 0.000 0.585 328 N N 1.333 120.008 118.700 -0.041 0.000 2.374 328 N HA 0.078 4.819 4.740 0.001 0.000 0.241 328 N C -0.467 174.976 175.510 -0.111 0.000 1.262 328 N CA 0.835 53.843 53.050 -0.069 0.000 0.880 328 N CB 0.332 38.759 38.487 -0.100 0.000 1.105 328 N HN 0.250 nan 8.380 nan 0.000 0.438 329 N N 0.916 119.542 118.700 -0.124 0.000 2.225 329 N HA 0.299 5.039 4.740 0.001 0.000 0.298 329 N C -1.246 174.133 175.510 -0.220 0.000 1.076 329 N CA -0.682 52.282 53.050 -0.144 0.000 0.792 329 N CB 1.615 40.054 38.487 -0.080 0.000 1.498 329 N HN 0.391 nan 8.380 nan 0.000 0.474 330 R N 1.622 121.979 120.500 -0.239 0.000 2.229 330 R HA 0.285 4.625 4.340 0.001 0.000 0.328 330 R C -1.034 175.141 176.300 -0.209 0.000 1.009 330 R CA -0.460 55.513 56.100 -0.212 0.000 0.864 330 R CB 0.426 30.646 30.300 -0.134 0.000 1.085 330 R HN 0.476 nan 8.270 nan 0.000 0.453 331 N N 3.218 121.708 118.700 -0.351 0.000 2.518 331 N HA 0.249 4.990 4.740 0.001 0.000 0.254 331 N C -1.090 174.208 175.510 -0.353 0.000 0.979 331 N CA -0.428 52.340 53.050 -0.470 0.000 0.930 331 N CB 1.239 39.149 38.487 -0.962 0.000 1.152 331 N HN 0.217 nan 8.380 nan 0.000 0.505 332 L N 1.638 122.722 121.223 -0.233 0.000 2.375 332 L HA 0.381 4.721 4.340 0.001 0.000 0.271 332 L C 0.894 177.706 176.870 -0.097 0.000 1.107 332 L CA -0.261 54.474 54.840 -0.176 0.000 0.806 332 L CB 1.038 42.927 42.059 -0.284 0.000 1.146 332 L HN 0.491 nan 8.230 nan 0.000 0.447 333 L N 2.888 124.082 121.223 -0.049 0.000 2.769 333 L HA 0.566 4.907 4.340 0.001 0.000 0.240 333 L C 0.160 177.020 176.870 -0.016 0.000 1.163 333 L CA -0.074 54.761 54.840 -0.007 0.000 0.962 333 L CB -0.022 42.051 42.059 0.024 0.000 1.258 333 L HN 0.694 nan 8.230 nan 0.000 0.513 334 A N -0.511 122.288 122.820 -0.036 0.000 2.594 334 A HA 0.725 5.046 4.320 0.001 0.000 0.296 334 A C -0.238 177.325 177.584 -0.035 0.000 1.056 334 A CA 0.016 52.035 52.037 -0.030 0.000 0.693 334 A CB 0.986 19.971 19.000 -0.025 0.000 1.278 334 A HN 0.222 nan 8.150 nan 0.000 0.408 335 G N 0.307 109.099 108.800 -0.014 0.000 2.555 335 G HA2 0.056 4.016 3.960 0.001 0.000 0.686 335 G HA3 0.056 4.016 3.960 0.001 0.000 0.686 335 G C 0.073 174.983 174.900 0.017 0.000 1.275 335 G CA 0.085 45.188 45.100 0.006 0.000 0.871 335 G HN 0.935 nan 8.290 nan 0.000 0.603 336 K N -0.696 119.728 120.400 0.040 0.000 2.365 336 K HA 0.172 4.493 4.320 0.001 0.000 0.197 336 K C 1.029 177.660 176.600 0.051 0.000 1.042 336 K CA 1.383 57.695 56.287 0.042 0.000 0.987 336 K CB 0.073 32.600 32.500 0.046 0.000 0.779 336 K HN 0.574 nan 8.250 nan 0.000 0.484 337 T N 1.010 115.612 114.554 0.081 0.000 2.895 337 T HA 0.091 4.441 4.350 0.001 0.000 0.283 337 T C -0.514 174.229 174.700 0.071 0.000 1.014 337 T CA -0.749 61.417 62.100 0.110 0.000 1.037 337 T CB 1.373 70.364 68.868 0.206 0.000 1.006 337 T HN 0.124 nan 8.240 nan 0.000 0.468 338 D N 1.285 121.718 120.400 0.055 0.000 2.845 338 D HA -0.163 4.478 4.640 0.001 0.000 0.229 338 D C 0.100 176.364 176.300 -0.061 0.000 1.170 338 D CA 0.685 54.680 54.000 -0.008 0.000 0.717 338 D CB -0.853 39.939 40.800 -0.014 0.000 1.073 338 D HN 0.479 nan 8.370 nan 0.000 0.424 339 N N 0.718 119.397 118.700 -0.035 0.000 2.399 339 N HA 0.096 4.837 4.740 0.001 0.000 0.259 339 N C 1.414 176.912 175.510 -0.019 0.000 1.160 339 N CA -0.013 53.016 53.050 -0.034 0.000 0.946 339 N CB 0.992 39.471 38.487 -0.013 0.000 1.156 339 N HN -0.045 nan 8.380 nan 0.000 0.489 340 V N 3.662 123.559 119.914 -0.028 0.000 2.594 340 V HA -0.188 3.932 4.120 0.001 0.000 0.253 340 V C 2.159 178.273 176.094 0.034 0.000 1.069 340 V CA 1.193 63.492 62.300 -0.002 0.000 1.082 340 V CB -0.644 31.181 31.823 0.004 0.000 0.680 340 V HN 0.596 nan 8.190 nan 0.000 0.469 341 I N 1.570 122.170 120.570 0.051 0.000 2.252 341 I HA -0.154 4.016 4.170 0.001 0.000 0.245 341 I C 2.622 178.781 176.117 0.070 0.000 1.102 341 I CA 1.675 63.028 61.300 0.089 0.000 1.385 341 I CB -0.508 37.566 38.000 0.123 0.000 1.064 341 I HN 0.323 nan 8.210 nan 0.000 0.414 342 S N -0.108 115.618 115.700 0.042 0.000 2.406 342 S HA -0.150 4.321 4.470 0.001 0.000 0.228 342 S C 2.095 176.713 174.600 0.030 0.000 1.020 342 S CA 1.289 59.509 58.200 0.034 0.000 0.965 342 S CB -0.347 62.866 63.200 0.021 0.000 0.798 342 S HN 0.375 nan 8.310 nan 0.000 0.488 343 S N 1.237 116.952 115.700 0.025 0.000 2.419 343 S HA 0.039 4.509 4.470 0.001 0.000 0.233 343 S C 1.648 176.263 174.600 0.024 0.000 1.016 343 S CA 0.706 58.918 58.200 0.020 0.000 0.974 343 S CB -0.467 62.741 63.200 0.012 0.000 0.786 343 S HN 0.498 nan 8.310 nan 0.000 0.492 344 I N 0.703 121.293 120.570 0.033 0.000 2.406 344 I HA -0.012 4.158 4.170 0.001 0.000 0.249 344 I C 2.632 178.769 176.117 0.033 0.000 1.122 344 I CA 0.932 62.251 61.300 0.032 0.000 1.431 344 I CB -0.686 37.338 38.000 0.039 0.000 1.087 344 I HN 0.391 nan 8.210 nan 0.000 0.424 345 G N 1.359 110.184 108.800 0.042 0.000 2.432 345 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 345 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 345 G C 1.468 176.384 174.900 0.028 0.000 1.135 345 G CA 0.190 45.314 45.100 0.040 0.000 0.767 345 G HN 0.317 nan 8.290 nan 0.000 0.550 346 R N 0.776 121.290 120.500 0.023 0.000 2.423 346 R HA 0.423 4.763 4.340 0.001 0.000 0.248 346 R C 0.638 176.947 176.300 0.015 0.000 1.019 346 R CA 0.187 56.297 56.100 0.018 0.000 1.119 346 R CB -0.105 30.205 30.300 0.016 0.000 1.176 346 R HN 0.292 nan 8.270 nan 0.000 0.526 347 A N 1.195 124.024 122.820 0.015 0.000 2.264 347 A HA 0.164 4.484 4.320 0.001 0.000 0.304 347 A C 1.418 179.008 177.584 0.011 0.000 1.100 347 A CA -0.647 51.398 52.037 0.012 0.000 0.839 347 A CB 0.597 19.604 19.000 0.011 0.000 1.121 347 A HN 0.255 nan 8.150 nan 0.000 0.496 348 L N 0.065 121.293 121.223 0.008 0.000 2.151 348 L HA -0.206 4.135 4.340 0.001 0.000 0.215 348 L C 0.947 177.821 176.870 0.008 0.000 1.084 348 L CA 3.086 57.931 54.840 0.007 0.000 0.764 348 L CB -0.704 41.358 42.059 0.006 0.000 0.891 348 L HN 0.928 nan 8.230 nan 0.000 0.435 349 D N -3.497 116.908 120.400 0.008 0.000 2.489 349 D HA 0.034 4.675 4.640 0.001 0.000 0.231 349 D C 1.861 178.167 176.300 0.011 0.000 1.114 349 D CA 0.741 54.745 54.000 0.008 0.000 0.842 349 D CB -0.522 40.281 40.800 0.005 0.000 1.133 349 D HN 0.223 nan 8.370 nan 0.000 0.506 350 G N 2.551 111.359 108.800 0.013 0.000 3.135 350 G HA2 -0.533 3.428 3.960 0.001 0.000 0.315 350 G HA3 -0.533 3.428 3.960 0.001 0.000 0.315 350 G C 1.419 176.334 174.900 0.025 0.000 1.187 350 G CA 2.087 47.198 45.100 0.019 0.000 1.089 350 G HN 0.471 nan 8.290 nan 0.000 0.972 351 K N -0.129 120.287 120.400 0.027 0.000 2.089 351 K HA -0.200 4.120 4.320 0.001 0.000 0.210 351 K C 2.234 178.852 176.600 0.030 0.000 1.048 351 K CA 2.051 58.357 56.287 0.032 0.000 0.926 351 K CB -0.263 32.253 32.500 0.026 0.000 0.714 351 K HN 0.396 nan 8.250 nan 0.000 0.448 352 D N -0.045 120.367 120.400 0.020 0.000 2.092 352 D HA -0.154 4.487 4.640 0.001 0.000 0.193 352 D C 1.930 178.236 176.300 0.011 0.000 0.994 352 D CA 1.254 55.263 54.000 0.014 0.000 0.828 352 D CB -0.340 40.465 40.800 0.008 0.000 0.963 352 D HN 0.024 nan 8.370 nan 0.000 0.450 353 V N 0.775 120.693 119.914 0.006 0.000 2.332 353 V HA -0.207 3.914 4.120 0.001 0.000 0.248 353 V C 2.560 178.647 176.094 -0.012 0.000 1.055 353 V CA 1.166 63.461 62.300 -0.009 0.000 1.038 353 V CB -0.423 31.393 31.823 -0.011 0.000 0.651 353 V HN 0.216 nan 8.190 nan 0.000 0.450 354 L N 0.229 121.466 121.223 0.024 0.000 2.201 354 L HA -0.033 4.307 4.340 0.001 0.000 0.212 354 L C 2.493 179.422 176.870 0.098 0.000 1.105 354 L CA 1.342 56.226 54.840 0.073 0.000 0.775 354 L CB -0.797 41.342 42.059 0.134 0.000 0.913 354 L HN 0.474 nan 8.230 nan 0.000 0.440 355 G N -0.406 108.432 108.800 0.063 0.000 2.448 355 G HA2 -0.137 3.824 3.960 0.001 0.000 0.218 355 G HA3 -0.137 3.824 3.960 0.001 0.000 0.218 355 G C 1.535 176.461 174.900 0.043 0.000 1.135 355 G CA 0.289 45.427 45.100 0.064 0.000 0.784 355 G HN 0.265 nan 8.290 nan 0.000 0.543 356 L N 0.016 121.243 121.223 0.007 0.000 2.354 356 L HA 0.100 4.441 4.340 0.001 0.000 0.212 356 L C 2.925 179.762 176.870 -0.055 0.000 1.091 356 L CA 0.692 55.523 54.840 -0.015 0.000 0.828 356 L CB -0.088 41.956 42.059 -0.024 0.000 0.973 356 L HN 0.065 nan 8.230 nan 0.000 0.461 357 T N -0.309 114.175 114.554 -0.118 0.000 2.770 357 T HA -0.003 4.347 4.350 0.001 0.000 0.263 357 T C 0.346 174.840 174.700 -0.344 0.000 1.039 357 T CA 1.125 63.038 62.100 -0.312 0.000 1.142 357 T CB -0.059 68.486 68.868 -0.539 0.000 0.868 357 T HN -0.107 nan 8.240 nan 0.000 0.435 358 F N -0.186 119.768 119.950 0.007 0.000 2.557 358 F HA 0.515 5.042 4.527 0.000 0.000 0.336 358 F C 1.603 177.406 175.800 0.005 0.000 1.058 358 F CA -1.306 56.698 58.000 0.007 0.000 0.988 358 F CB 0.965 39.969 39.000 0.006 0.000 1.275 358 F HN -0.204 nan 8.300 nan 0.000 0.488 359 S N 0.177 116.020 115.700 0.238 0.000 2.368 359 S HA 0.008 4.478 4.470 0.001 0.000 0.225 359 S C 1.210 175.862 174.600 0.086 0.000 1.030 359 S CA 1.231 59.501 58.200 0.117 0.000 0.999 359 S CB -0.636 62.613 63.200 0.081 0.000 0.844 359 S HN 0.812 nan 8.310 nan 0.000 0.459 360 G N 0.560 109.410 108.800 0.083 0.000 2.486 360 G HA2 0.415 4.375 3.960 0.001 0.000 0.272 360 G HA3 0.415 4.375 3.960 0.001 0.000 0.272 360 G C -0.007 174.932 174.900 0.064 0.000 1.426 360 G CA 0.131 45.262 45.100 0.052 0.000 1.058 360 G HN 0.638 nan 8.290 nan 0.000 0.531 361 S N -1.989 113.738 115.700 0.046 0.000 2.713 361 S HA 0.537 5.007 4.470 0.001 0.000 0.283 361 S C 1.535 176.168 174.600 0.055 0.000 1.161 361 S CA 0.204 58.432 58.200 0.046 0.000 0.999 361 S CB 1.339 64.557 63.200 0.030 0.000 1.039 361 S HN 0.994 nan 8.310 nan 0.000 0.548 362 G N 0.320 109.152 108.800 0.053 0.000 2.422 362 G HA2 -0.145 3.815 3.960 0.001 0.000 0.218 362 G HA3 -0.145 3.815 3.960 0.001 0.000 0.218 362 G C 0.923 175.848 174.900 0.043 0.000 1.146 362 G CA 0.795 45.930 45.100 0.058 0.000 0.769 362 G HN 0.818 nan 8.290 nan 0.000 0.547 363 D N 0.556 120.974 120.400 0.030 0.000 2.117 363 D HA -0.069 4.571 4.640 0.001 0.000 0.198 363 D C 2.337 178.646 176.300 0.015 0.000 0.982 363 D CA 0.887 54.899 54.000 0.020 0.000 0.828 363 D CB -0.029 40.780 40.800 0.016 0.000 0.967 363 D HN 0.446 nan 8.370 nan 0.000 0.464 364 E N 0.636 120.845 120.200 0.014 0.000 2.058 364 E HA -0.155 4.195 4.350 0.001 0.000 0.194 364 E C 2.490 179.084 176.600 -0.010 0.000 0.997 364 E CA 1.213 57.615 56.400 0.003 0.000 0.801 364 E CB -0.074 29.628 29.700 0.004 0.000 0.746 364 E HN 0.209 nan 8.360 nan 0.000 0.450 365 V N -0.540 119.373 119.914 -0.003 0.000 2.343 365 V HA -0.237 3.884 4.120 0.001 0.000 0.247 365 V C 2.210 178.292 176.094 -0.021 0.000 1.051 365 V CA 1.724 64.003 62.300 -0.035 0.000 1.036 365 V CB -0.392 31.433 31.823 0.004 0.000 0.654 365 V HN 0.156 nan 8.190 nan 0.000 0.451 366 M N 0.322 119.928 119.600 0.010 0.000 2.213 366 M HA -0.060 4.421 4.480 0.001 0.000 0.263 366 M C 2.083 178.383 176.300 0.001 0.000 1.062 366 M CA 1.828 57.136 55.300 0.013 0.000 1.105 366 M CB -0.879 31.735 32.600 0.023 0.000 1.385 366 M HN 0.402 nan 8.290 nan 0.000 0.417 367 K N -0.875 119.523 120.400 -0.004 0.000 2.001 367 K HA -0.150 4.170 4.320 0.001 0.000 0.208 367 K C 1.788 178.379 176.600 -0.015 0.000 1.048 367 K CA 1.354 57.637 56.287 -0.006 0.000 0.932 367 K CB -0.498 31.998 32.500 -0.006 0.000 0.715 367 K HN 0.231 nan 8.250 nan 0.000 0.437 368 L N 1.494 122.700 121.223 -0.029 0.000 2.012 368 L HA -0.189 4.151 4.340 0.001 0.000 0.210 368 L C 1.825 178.671 176.870 -0.039 0.000 1.073 368 L CA 1.613 56.427 54.840 -0.042 0.000 0.748 368 L CB -0.426 41.589 42.059 -0.072 0.000 0.891 368 L HN 0.198 nan 8.230 nan 0.000 0.431 369 I N 0.396 120.944 120.570 -0.038 0.000 2.530 369 I HA -0.247 3.924 4.170 0.001 0.000 0.257 369 I C 1.430 177.541 176.117 -0.011 0.000 1.179 369 I CA 1.080 62.364 61.300 -0.027 0.000 1.440 369 I CB -1.314 36.678 38.000 -0.013 0.000 1.087 369 I HN 0.468 nan 8.210 nan 0.000 0.440 370 N N 0.282 118.978 118.700 -0.007 0.000 2.280 370 N HA -0.004 4.737 4.740 0.001 0.000 0.192 370 N C 1.533 177.044 175.510 0.002 0.000 1.109 370 N CA 0.183 53.234 53.050 0.001 0.000 0.855 370 N CB 0.098 38.588 38.487 0.005 0.000 0.974 370 N HN 0.374 nan 8.380 nan 0.000 0.482 371 K N 0.432 120.829 120.400 -0.004 0.000 2.057 371 K HA -0.084 4.236 4.320 0.001 0.000 0.206 371 K C 0.699 177.302 176.600 0.005 0.000 1.050 371 K CA 0.677 56.964 56.287 -0.001 0.000 0.935 371 K CB 0.003 32.498 32.500 -0.008 0.000 0.715 371 K HN 0.064 nan 8.250 nan 0.000 0.439 372 Q N 1.076 120.877 119.800 0.003 0.000 2.286 372 Q HA -0.002 4.338 4.340 0.001 0.000 0.265 372 Q C 0.254 176.267 176.000 0.022 0.000 1.080 372 Q CA 0.143 55.952 55.803 0.010 0.000 0.906 372 Q CB 0.861 29.601 28.738 0.003 0.000 1.227 372 Q HN 0.144 nan 8.270 nan 0.000 0.409 373 S N 1.462 117.183 115.700 0.034 0.000 2.503 373 S HA 0.261 4.731 4.470 0.001 0.000 0.215 373 S C 0.964 175.601 174.600 0.062 0.000 1.003 373 S CA -0.098 58.128 58.200 0.043 0.000 0.910 373 S CB 0.219 63.445 63.200 0.043 0.000 0.790 373 S HN 0.609 nan 8.310 nan 0.000 0.514 374 G N 0.959 109.802 108.800 0.072 0.000 2.616 374 G HA2 0.518 4.479 3.960 0.001 0.000 0.268 374 G HA3 0.518 4.479 3.960 0.001 0.000 0.268 374 G C -0.751 174.209 174.900 0.100 0.000 1.213 374 G CA -0.447 44.716 45.100 0.105 0.000 0.926 374 G HN 0.304 nan 8.290 nan 0.000 0.523 375 S N -1.169 114.617 115.700 0.142 0.000 2.575 375 S HA 0.496 4.966 4.470 0.001 0.000 0.278 375 S C -0.477 174.275 174.600 0.254 0.000 1.139 375 S CA -0.399 57.908 58.200 0.179 0.000 0.954 375 S CB 1.451 64.766 63.200 0.191 0.000 1.054 375 S HN 0.672 nan 8.310 nan 0.000 0.483 376 Y N 0.464 120.692 120.300 -0.120 0.000 2.716 376 Y HA -0.354 4.196 4.550 0.000 0.000 0.483 376 Y C 0.053 175.629 175.900 -0.540 0.000 1.075 376 Y CA 1.945 59.810 58.100 -0.392 0.000 2.997 376 Y CB -1.148 36.916 38.460 -0.660 0.000 0.987 376 Y HN 0.695 nan 8.280 nan 0.000 0.578 377 F N -0.315 119.710 119.950 0.125 0.000 2.443 377 F HA 0.614 5.141 4.527 0.000 0.000 0.335 377 F C 0.097 175.925 175.800 0.047 0.000 1.104 377 F CA -1.008 57.029 58.000 0.061 0.000 1.013 377 F CB 1.595 40.631 39.000 0.060 0.000 1.136 377 F HN -0.242 nan 8.300 nan 0.000 0.470 378 V N 1.238 121.168 119.914 0.027 0.000 3.040 378 V HA 0.300 4.421 4.120 0.001 0.000 0.312 378 V C -1.201 174.471 176.094 -0.704 0.000 1.115 378 V CA -0.852 61.288 62.300 -0.266 0.000 0.998 378 V CB 2.586 34.354 31.823 -0.091 0.000 1.042 378 V HN 0.706 nan 8.190 nan 0.000 0.433 379 D N 2.233 122.058 120.400 -0.958 0.000 2.308 379 D HA 0.590 5.230 4.640 0.001 0.000 0.251 379 D C 0.276 176.433 176.300 -0.238 0.000 1.127 379 D CA 0.359 53.900 54.000 -0.766 0.000 0.876 379 D CB 1.857 42.387 40.800 -0.450 0.000 1.176 379 D HN 0.680 nan 8.370 nan 0.000 0.446 380 A N 3.953 126.710 122.820 -0.105 0.000 2.609 380 A HA 0.107 4.427 4.320 0.001 0.000 0.286 380 A C 0.620 178.206 177.584 0.003 0.000 1.138 380 A CA -0.347 51.665 52.037 -0.041 0.000 0.960 380 A CB -0.295 18.680 19.000 -0.042 0.000 1.208 380 A HN 0.687 nan 8.150 nan 0.000 0.541 381 H N 0.000 119.061 119.070 -0.015 0.000 2.539 381 H HA 0.000 4.556 4.556 0.001 0.000 0.296 381 H CA 0.000 56.053 56.048 0.008 0.000 1.023 381 H CB 0.000 29.779 29.762 0.028 0.000 1.292 381 H HN 0.000 nan 8.280 nan 0.000 0.496