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 1m3i_1_D DATA FIRST_RESID 36 DATA SEQUENCE QSIDSGISSL SYNRNEVLAS NGDKIESFVP KEGKKAGNKF IVVERQKRSL DATA SEQUENCE TTSPVDISII DSVNDRTYPG ALQLADKALV ENRPTILMVK RKPININIDL DATA SEQUENCE PGLKGENSIK VDDPTYGKVS GAIDELVSKW NEKYSSTHTL PARTQYSESM DATA SEQUENCE VYSKSQISSA LNVNAKVLEN SLGVDFNAVA NNEKKVMILA YKQIFYTVSA DATA SEQUENCE DLPKNPSDLF DDSVTFNDLK QKGVSNEAPP LMVSNVAYGR TIYVKLETTS DATA SEQUENCE SSKDVQAAFK ALIKNTDIKN SQQYKDIYEN SSFTAVVLGG DAQEHNKVVT DATA SEQUENCE KDFDEIRKVI KDNATFSTKN PAYPISYTSV FLKDNSVAAV HNKTDYIETT DATA SEQUENCE STEYSKGKIN LDHSGAYVAQ FEVAWDEVSY DKEGNEVLTH KTWDGNYQDK DATA SEQUENCE TAHYSTVIPL EANARNIRIK ARECTGLAWE WWRDVISEYD VPLTNNINVS DATA SEQUENCE IWGTTLYPGS SITYN 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.097 176.000 0.161 0.000 1.003 36 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 36 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 37 S N 0.019 115.764 115.700 0.076 0.000 2.549 37 S HA 0.555 5.044 4.470 0.032 0.000 0.297 37 S C 1.234 175.885 174.600 0.085 0.000 1.115 37 S CA -0.526 57.711 58.200 0.063 0.000 1.059 37 S CB 0.795 63.999 63.200 0.007 0.000 1.046 37 S HN 0.367 nan 8.310 nan 0.000 0.506 38 I N 2.251 122.841 120.570 0.033 0.000 2.576 38 I HA -0.358 3.831 4.170 0.032 0.000 0.221 38 I C 1.216 177.352 176.117 0.031 0.000 0.924 38 I CA 1.877 63.144 61.300 -0.055 0.000 1.228 38 I CB -0.391 37.487 38.000 -0.203 0.000 0.939 38 I HN 0.602 nan 8.210 nan 0.000 0.375 39 D N 0.273 120.672 120.400 -0.002 0.000 2.336 39 D HA 0.002 4.661 4.640 0.032 0.000 0.229 39 D C 1.947 178.185 176.300 -0.104 0.000 1.061 39 D CA 0.375 54.371 54.000 -0.007 0.000 0.875 39 D CB 0.072 40.889 40.800 0.029 0.000 0.904 39 D HN 0.264 nan 8.370 nan 0.000 0.525 40 S N -0.038 115.546 115.700 -0.194 0.000 2.325 40 S HA -0.004 4.485 4.470 0.032 0.000 0.214 40 S C 2.134 176.428 174.600 -0.510 0.000 1.031 40 S CA 1.057 59.090 58.200 -0.278 0.000 0.972 40 S CB -0.493 62.566 63.200 -0.235 0.000 0.908 40 S HN 0.423 nan 8.310 nan 0.000 0.453 41 G N 1.540 109.632 108.800 -1.180 0.000 2.403 41 G HA2 -0.038 3.941 3.960 0.032 0.000 0.216 41 G HA3 -0.038 3.941 3.960 0.032 0.000 0.216 41 G C 1.349 175.826 174.900 -0.705 0.000 1.154 41 G CA 0.326 44.459 45.100 -1.610 0.000 0.784 41 G HN 0.431 nan 8.290 nan 0.000 0.538 42 I N 2.016 122.380 120.570 -0.343 0.000 2.194 42 I HA -0.229 3.961 4.170 0.032 0.000 0.246 42 I C 2.494 178.651 176.117 0.067 0.000 1.093 42 I CA 1.654 63.036 61.300 0.137 0.000 1.355 42 I CB -0.205 37.923 38.000 0.214 0.000 1.046 42 I HN 0.231 nan 8.210 nan 0.000 0.413 43 S N -0.889 114.794 115.700 -0.028 0.000 2.671 43 S HA 0.128 4.617 4.470 0.032 0.000 0.220 43 S C 0.897 175.459 174.600 -0.063 0.000 0.951 43 S CA -0.005 58.179 58.200 -0.026 0.000 0.932 43 S CB 0.013 63.196 63.200 -0.028 0.000 0.777 43 S HN 0.345 nan 8.310 nan 0.000 0.508 44 S N 0.633 116.286 115.700 -0.078 0.000 3.021 44 S HA 0.390 4.879 4.470 0.032 0.000 0.252 44 S C 0.018 174.586 174.600 -0.053 0.000 0.996 44 S CA -0.602 57.550 58.200 -0.081 0.000 1.084 44 S CB 0.108 63.248 63.200 -0.101 0.000 1.021 44 S HN 0.336 nan 8.310 nan 0.000 0.566 45 L N 2.457 123.669 121.223 -0.018 0.000 2.456 45 L HA 0.454 4.814 4.340 0.032 0.000 0.257 45 L C 0.540 177.381 176.870 -0.049 0.000 1.162 45 L CA -0.359 54.509 54.840 0.048 0.000 0.808 45 L CB 0.929 43.125 42.059 0.227 0.000 1.136 45 L HN 0.327 nan 8.230 nan 0.000 0.466 46 S N 0.866 116.573 115.700 0.011 0.000 2.252 46 S HA 0.422 4.911 4.470 0.032 0.000 0.180 46 S C -0.922 173.694 174.600 0.026 0.000 1.534 46 S CA -0.693 57.481 58.200 -0.043 0.000 1.141 46 S CB -0.113 63.078 63.200 -0.015 0.000 1.122 46 S HN 0.457 nan 8.310 nan 0.000 0.475 47 Y N -0.449 119.815 120.300 -0.061 0.000 2.442 47 Y HA 0.688 5.257 4.550 0.032 0.000 0.344 47 Y C -0.917 174.904 175.900 -0.132 0.000 0.976 47 Y CA -1.602 56.453 58.100 -0.076 0.000 1.040 47 Y CB 1.010 39.432 38.460 -0.063 0.000 1.228 47 Y HN 0.345 nan 8.280 nan 0.000 0.451 48 N N 3.567 122.308 118.700 0.069 0.000 2.462 48 N HA 0.179 4.938 4.740 0.032 0.000 0.242 48 N C 0.397 175.944 175.510 0.063 0.000 1.010 48 N CA -0.349 52.691 53.050 -0.016 0.000 0.939 48 N CB 0.865 39.334 38.487 -0.030 0.000 1.127 48 N HN 0.897 nan 8.380 nan 0.000 0.509 49 R N 2.976 123.478 120.500 0.003 0.000 2.119 49 R HA -0.160 4.199 4.340 0.032 0.000 0.246 49 R C 1.005 177.461 176.300 0.260 0.000 1.146 49 R CA 1.793 57.948 56.100 0.091 0.000 0.962 49 R CB -0.446 29.860 30.300 0.011 0.000 0.863 49 R HN 0.487 nan 8.270 nan 0.000 0.442 50 N N 0.133 118.892 118.700 0.097 0.000 2.520 50 N HA -0.106 4.653 4.740 0.032 0.000 0.185 50 N C 0.815 175.994 175.510 -0.551 0.000 1.068 50 N CA 1.163 54.120 53.050 -0.155 0.000 0.911 50 N CB 0.131 38.530 38.487 -0.146 0.000 0.961 50 N HN 0.493 nan 8.380 nan 0.000 0.446 51 E N -1.236 118.874 120.200 -0.149 0.000 2.441 51 E HA 0.071 4.440 4.350 0.032 0.000 0.212 51 E C 1.359 177.983 176.600 0.040 0.000 0.840 51 E CA -0.075 56.262 56.400 -0.104 0.000 1.143 51 E CB 0.607 30.266 29.700 -0.068 0.000 1.153 51 E HN 0.183 nan 8.360 nan 0.000 0.539 52 V N -0.322 119.662 119.914 0.117 0.000 3.305 52 V HA 0.044 4.183 4.120 0.032 0.000 0.269 52 V C 1.180 177.369 176.094 0.158 0.000 1.157 52 V CA 0.993 63.373 62.300 0.133 0.000 1.157 52 V CB -0.402 31.509 31.823 0.147 0.000 0.772 52 V HN 0.143 nan 8.190 nan 0.000 0.498 53 L N 1.048 122.412 121.223 0.236 0.000 3.209 53 L HA 0.684 5.043 4.340 0.032 0.000 0.279 53 L C 0.752 177.768 176.870 0.244 0.000 1.301 53 L CA -0.060 54.907 54.840 0.212 0.000 1.004 53 L CB 0.230 42.411 42.059 0.205 0.000 1.402 53 L HN 0.329 nan 8.230 nan 0.000 0.577 54 A N 0.307 123.238 122.820 0.186 0.000 2.264 54 A HA 0.723 5.062 4.320 0.032 0.000 0.304 54 A C 0.232 177.861 177.584 0.075 0.000 1.100 54 A CA -0.273 51.856 52.037 0.153 0.000 0.839 54 A CB 0.913 19.964 19.000 0.085 0.000 1.121 54 A HN 0.303 nan 8.150 nan 0.000 0.496 55 S N 0.536 116.271 115.700 0.058 0.000 2.561 55 S HA 0.370 4.859 4.470 0.032 0.000 0.303 55 S C -0.580 174.029 174.600 0.015 0.000 1.110 55 S CA -0.719 57.493 58.200 0.021 0.000 1.034 55 S CB 0.717 63.919 63.200 0.003 0.000 1.010 55 S HN 0.754 nan 8.310 nan 0.000 0.482 56 N N 2.174 120.876 118.700 0.004 0.000 2.434 56 N HA 0.292 5.052 4.740 0.032 0.000 0.268 56 N C 0.368 175.876 175.510 -0.004 0.000 1.256 56 N CA -0.063 52.987 53.050 0.000 0.000 0.914 56 N CB 0.170 38.654 38.487 -0.006 0.000 1.088 56 N HN 0.856 nan 8.380 nan 0.000 0.478 57 G N 2.738 111.541 108.800 0.003 0.000 2.329 57 G HA2 0.105 4.084 3.960 0.032 0.000 0.309 57 G HA3 0.105 4.084 3.960 0.032 0.000 0.309 57 G C -0.741 174.160 174.900 0.003 0.000 1.110 57 G CA -0.773 44.330 45.100 0.005 0.000 0.923 57 G HN 0.796 nan 8.290 nan 0.000 0.430 58 D N 1.330 121.728 120.400 -0.003 0.000 2.586 58 D HA 0.056 4.715 4.640 0.032 0.000 0.234 58 D C -0.010 176.291 176.300 0.002 0.000 1.132 58 D CA 0.489 54.486 54.000 -0.003 0.000 0.860 58 D CB 0.785 41.581 40.800 -0.008 0.000 1.159 58 D HN 0.244 nan 8.370 nan 0.000 0.490 59 K N 2.635 123.034 120.400 -0.003 0.000 2.293 59 K HA 0.406 4.745 4.320 0.032 0.000 0.267 59 K C -0.418 176.175 176.600 -0.011 0.000 1.010 59 K CA -0.812 55.471 56.287 -0.007 0.000 0.875 59 K CB 1.346 33.843 32.500 -0.005 0.000 1.106 59 K HN 0.392 nan 8.250 nan 0.000 0.450 60 I N 1.480 122.036 120.570 -0.025 0.000 3.023 60 I HA 0.448 4.637 4.170 0.032 0.000 0.312 60 I C 0.047 176.146 176.117 -0.031 0.000 1.056 60 I CA -0.794 60.491 61.300 -0.025 0.000 1.033 60 I CB 2.028 40.006 38.000 -0.036 0.000 1.233 60 I HN 0.607 nan 8.210 nan 0.000 0.462 61 E N 0.804 121.004 120.200 0.001 0.000 2.446 61 E HA 0.458 4.827 4.350 0.032 0.000 0.269 61 E C -1.118 175.564 176.600 0.136 0.000 0.977 61 E CA -0.432 55.997 56.400 0.048 0.000 0.854 61 E CB 1.393 31.126 29.700 0.055 0.000 1.545 61 E HN 0.586 nan 8.360 nan 0.000 0.448 62 S N 0.298 116.135 115.700 0.228 0.000 4.657 62 S HA -0.118 4.371 4.470 0.032 0.000 0.552 62 S C -0.054 174.770 174.600 0.373 0.000 0.907 62 S CA 1.270 59.640 58.200 0.284 0.000 1.210 62 S CB -1.900 61.373 63.200 0.122 0.000 2.295 62 S HN 0.719 nan 8.310 nan 0.000 0.323 63 F N -0.875 119.071 119.950 -0.007 0.000 2.645 63 F HA 0.777 5.323 4.527 0.032 0.000 0.310 63 F C -0.475 175.318 175.800 -0.011 0.000 1.102 63 F CA -1.853 56.143 58.000 -0.007 0.000 0.952 63 F CB 1.281 40.272 39.000 -0.015 0.000 1.326 63 F HN 0.452 nan 8.300 nan 0.000 0.456 64 V N -0.673 119.118 119.914 -0.206 0.000 2.481 64 V HA 0.429 4.569 4.120 0.032 0.000 0.286 64 V C -2.214 173.665 176.094 -0.358 0.000 1.042 64 V CA -1.879 60.235 62.300 -0.311 0.000 0.928 64 V CB 1.174 32.924 31.823 -0.122 0.000 0.986 64 V HN 0.705 nan 8.190 nan 0.000 0.462 65 P HA -0.068 nan 4.420 nan 0.000 0.215 65 P C 0.222 177.423 177.300 -0.166 0.000 1.157 65 P CA 1.379 64.315 63.100 -0.273 0.000 0.874 65 P CB 0.228 31.791 31.700 -0.229 0.000 0.790 66 K N -1.306 118.982 120.400 -0.187 0.000 2.397 66 K HA 0.176 4.516 4.320 0.032 0.000 0.253 66 K C 0.488 176.968 176.600 -0.201 0.000 0.932 66 K CA -0.381 55.743 56.287 -0.272 0.000 0.795 66 K CB 2.099 34.289 32.500 -0.516 0.000 1.159 66 K HN -0.277 nan 8.250 nan 0.000 0.424 67 E N 1.928 122.022 120.200 -0.177 0.000 2.046 67 E HA 0.217 4.586 4.350 0.032 0.000 0.199 67 E C -0.474 176.131 176.600 0.008 0.000 0.948 67 E CA 1.288 57.648 56.400 -0.066 0.000 0.876 67 E CB 0.051 29.717 29.700 -0.057 0.000 0.901 67 E HN 0.790 nan 8.360 nan 0.000 0.479 68 G N 1.407 110.162 108.800 -0.074 0.000 3.445 68 G HA2 -0.136 3.843 3.960 0.032 0.000 0.680 68 G HA3 -0.136 3.843 3.960 0.032 0.000 0.680 68 G C -1.010 173.836 174.900 -0.090 0.000 0.972 68 G CA 0.266 45.314 45.100 -0.086 0.000 0.798 68 G HN 0.367 nan 8.290 nan 0.000 0.461 69 K N 0.860 121.072 120.400 -0.313 0.000 2.551 69 K HA 0.710 5.049 4.320 0.032 0.000 0.269 69 K C -0.933 175.689 176.600 0.037 0.000 0.949 69 K CA -1.302 54.961 56.287 -0.041 0.000 0.849 69 K CB 2.487 34.970 32.500 -0.029 0.000 1.411 69 K HN 0.375 nan 8.250 nan 0.000 0.432 70 K N 1.290 121.817 120.400 0.212 0.000 2.339 70 K HA 0.452 4.791 4.320 0.032 0.000 0.264 70 K C -1.107 175.579 176.600 0.144 0.000 0.986 70 K CA -0.477 55.972 56.287 0.269 0.000 0.866 70 K CB 1.500 34.177 32.500 0.296 0.000 1.103 70 K HN 0.775 nan 8.250 nan 0.000 0.441 71 A N 4.149 127.041 122.820 0.120 0.000 2.969 71 A HA 0.551 4.890 4.320 0.032 0.000 0.328 71 A C 0.690 178.318 177.584 0.073 0.000 1.355 71 A CA 0.202 52.285 52.037 0.077 0.000 1.018 71 A CB -0.271 18.759 19.000 0.051 0.000 1.159 71 A HN 1.055 nan 8.150 nan 0.000 0.505 72 G N 2.492 111.335 108.800 0.071 0.000 2.559 72 G HA2 -0.399 3.580 3.960 0.032 0.000 0.282 72 G HA3 -0.399 3.580 3.960 0.032 0.000 0.282 72 G C 0.612 175.552 174.900 0.067 0.000 1.177 72 G CA 0.664 45.798 45.100 0.058 0.000 0.960 72 G HN 1.639 nan 8.290 nan 0.000 0.540 73 N N 0.719 119.454 118.700 0.060 0.000 2.378 73 N HA 0.401 5.160 4.740 0.032 0.000 0.243 73 N C 0.263 175.827 175.510 0.089 0.000 1.137 73 N CA 0.037 53.123 53.050 0.061 0.000 0.862 73 N CB 0.235 38.745 38.487 0.039 0.000 1.116 73 N HN 0.533 nan 8.380 nan 0.000 0.499 74 K N 0.154 120.628 120.400 0.122 0.000 2.480 74 K HA 0.325 4.664 4.320 0.032 0.000 0.258 74 K C -1.904 174.862 176.600 0.277 0.000 0.990 74 K CA -0.765 55.621 56.287 0.166 0.000 0.857 74 K CB 1.838 34.399 32.500 0.102 0.000 1.384 74 K HN 0.048 nan 8.250 nan 0.000 0.446 75 F N 2.903 122.934 119.950 0.136 0.000 2.577 75 F HA 0.361 4.908 4.527 0.032 0.000 0.344 75 F C -0.948 174.969 175.800 0.195 0.000 1.145 75 F CA -1.170 56.937 58.000 0.179 0.000 0.996 75 F CB 0.618 39.758 39.000 0.234 0.000 1.248 75 F HN 0.234 nan 8.300 nan 0.000 0.447 76 I N 7.329 127.747 120.570 -0.253 0.000 2.322 76 I HA 0.242 4.431 4.170 0.032 0.000 0.292 76 I C -0.324 175.555 176.117 -0.396 0.000 1.060 76 I CA -0.591 60.562 61.300 -0.245 0.000 1.309 76 I CB 0.796 38.718 38.000 -0.129 0.000 1.415 76 I HN 0.176 nan 8.210 nan 0.000 0.492 77 V N 7.929 127.677 119.914 -0.278 0.000 2.328 77 V HA 0.369 4.509 4.120 0.032 0.000 0.278 77 V C 0.201 176.209 176.094 -0.144 0.000 1.021 77 V CA -0.597 61.579 62.300 -0.207 0.000 0.838 77 V CB 1.846 33.681 31.823 0.020 0.000 0.999 77 V HN 0.434 nan 8.190 nan 0.000 0.447 78 V N 4.760 124.587 119.914 -0.145 0.000 2.555 78 V HA 0.532 4.672 4.120 0.032 0.000 0.302 78 V C -0.118 175.914 176.094 -0.104 0.000 1.038 78 V CA -0.767 61.476 62.300 -0.094 0.000 0.887 78 V CB 1.910 33.701 31.823 -0.054 0.000 0.991 78 V HN 0.880 nan 8.190 nan 0.000 0.434 79 E N 3.458 123.616 120.200 -0.070 0.000 2.207 79 E HA 0.707 5.076 4.350 0.032 0.000 0.270 79 E C -0.991 175.609 176.600 -0.001 0.000 0.927 79 E CA -0.955 55.407 56.400 -0.064 0.000 0.799 79 E CB 2.686 32.345 29.700 -0.069 0.000 1.172 79 E HN 0.525 nan 8.360 nan 0.000 0.404 80 R N 1.288 121.814 120.500 0.042 0.000 2.740 80 R HA 0.403 4.762 4.340 0.032 0.000 0.282 80 R C -0.824 175.586 176.300 0.184 0.000 0.969 80 R CA -0.619 55.571 56.100 0.149 0.000 0.918 80 R CB 1.976 32.508 30.300 0.387 0.000 1.175 80 R HN 0.392 nan 8.270 nan 0.000 0.464 81 Q N 1.576 121.422 119.800 0.077 0.000 2.263 81 Q HA 0.185 4.545 4.340 0.032 0.000 0.262 81 Q C -1.419 174.468 176.000 -0.188 0.000 0.984 81 Q CA -0.645 55.165 55.803 0.011 0.000 0.813 81 Q CB 2.056 30.754 28.738 -0.066 0.000 1.299 81 Q HN 0.362 nan 8.270 nan 0.000 0.428 82 K N 2.861 123.165 120.400 -0.161 0.000 2.436 82 K HA 0.177 4.516 4.320 0.032 0.000 0.275 82 K C -0.808 175.576 176.600 -0.360 0.000 0.999 82 K CA 0.292 56.373 56.287 -0.343 0.000 0.980 82 K CB 0.569 32.946 32.500 -0.204 0.000 0.919 82 K HN 0.485 nan 8.250 nan 0.000 0.484 83 R N 1.977 122.149 120.500 -0.547 0.000 2.548 83 R HA 0.224 4.584 4.340 0.032 0.000 0.280 83 R C -1.231 174.854 176.300 -0.359 0.000 1.061 83 R CA -0.688 55.098 56.100 -0.523 0.000 0.915 83 R CB 2.183 31.988 30.300 -0.825 0.000 1.210 83 R HN 0.622 nan 8.270 nan 0.000 0.442 84 S N 1.779 117.415 115.700 -0.107 0.000 2.608 84 S HA 0.719 5.208 4.470 0.032 0.000 0.291 84 S C -0.837 173.833 174.600 0.117 0.000 1.146 84 S CA -0.586 57.625 58.200 0.019 0.000 1.043 84 S CB 1.308 64.508 63.200 -0.000 0.000 1.037 84 S HN 0.413 nan 8.310 nan 0.000 0.520 85 L N 1.795 123.098 121.223 0.133 0.000 2.505 85 L HA 0.653 5.012 4.340 0.032 0.000 0.259 85 L C -1.325 175.587 176.870 0.070 0.000 0.952 85 L CA 0.175 55.084 54.840 0.116 0.000 0.840 85 L CB 2.272 44.415 42.059 0.141 0.000 1.358 85 L HN 0.632 nan 8.230 nan 0.000 0.409 86 T N 2.418 117.003 114.554 0.052 0.000 3.186 86 T HA 0.573 4.942 4.350 0.032 0.000 0.320 86 T C -1.014 173.706 174.700 0.034 0.000 0.955 86 T CA -0.308 61.819 62.100 0.044 0.000 1.030 86 T CB 1.052 69.949 68.868 0.049 0.000 1.013 86 T HN 0.802 nan 8.240 nan 0.000 0.454 87 T N 0.095 114.660 114.554 0.019 0.000 2.807 87 T HA 0.684 5.053 4.350 0.032 0.000 0.279 87 T C -0.203 174.483 174.700 -0.024 0.000 0.993 87 T CA -0.834 61.264 62.100 -0.004 0.000 0.970 87 T CB 1.532 70.388 68.868 -0.021 0.000 0.950 87 T HN 0.209 nan 8.240 nan 0.000 0.441 88 S N 4.881 120.554 115.700 -0.045 0.000 2.150 88 S HA 0.424 4.913 4.470 0.032 0.000 0.171 88 S C -2.264 172.247 174.600 -0.149 0.000 1.620 88 S CA -0.872 57.247 58.200 -0.136 0.000 1.190 88 S CB 0.313 63.447 63.200 -0.110 0.000 1.102 88 S HN 0.745 nan 8.310 nan 0.000 0.464 89 P HA 0.293 nan 4.420 nan 0.000 0.276 89 P C 0.857 178.062 177.300 -0.158 0.000 1.252 89 P CA -0.549 62.474 63.100 -0.130 0.000 0.802 89 P CB 1.097 32.723 31.700 -0.122 0.000 1.035 90 V N -3.346 116.486 119.914 -0.138 0.000 3.151 90 V HA 0.194 4.334 4.120 0.032 0.000 0.241 90 V C 0.887 176.869 176.094 -0.186 0.000 1.173 90 V CA 0.514 62.728 62.300 -0.144 0.000 1.154 90 V CB -0.832 30.935 31.823 -0.093 0.000 0.898 90 V HN 0.326 nan 8.190 nan 0.000 0.473 91 D N 0.774 121.070 120.400 -0.175 0.000 2.368 91 D HA 0.390 5.049 4.640 0.032 0.000 0.240 91 D C -0.641 175.478 176.300 -0.302 0.000 1.169 91 D CA 0.388 54.255 54.000 -0.221 0.000 0.906 91 D CB 1.189 41.891 40.800 -0.163 0.000 1.187 91 D HN 0.405 nan 8.370 nan 0.000 0.435 92 I N 1.133 121.437 120.570 -0.444 0.000 2.569 92 I HA 0.059 4.248 4.170 0.032 0.000 0.290 92 I C -0.017 175.876 176.117 -0.373 0.000 1.088 92 I CA -0.823 60.189 61.300 -0.480 0.000 1.047 92 I CB 2.058 39.602 38.000 -0.760 0.000 1.237 92 I HN 0.240 nan 8.210 nan 0.000 0.421 93 S N 6.388 121.959 115.700 -0.215 0.000 2.498 93 S HA 0.441 4.930 4.470 0.032 0.000 0.281 93 S C -0.245 174.307 174.600 -0.081 0.000 1.265 93 S CA -0.498 57.631 58.200 -0.119 0.000 1.071 93 S CB 0.049 63.211 63.200 -0.064 0.000 0.894 93 S HN 0.434 nan 8.310 nan 0.000 0.491 94 I N 4.370 124.918 120.570 -0.036 0.000 2.294 94 I HA 0.156 4.345 4.170 0.032 0.000 0.295 94 I C 1.404 177.509 176.117 -0.020 0.000 1.098 94 I CA -0.485 60.821 61.300 0.011 0.000 1.277 94 I CB 0.162 38.180 38.000 0.029 0.000 1.434 94 I HN 0.741 nan 8.210 nan 0.000 0.498 95 I N 3.094 123.646 120.570 -0.030 0.000 2.145 95 I HA -0.247 3.942 4.170 0.032 0.000 0.244 95 I C 0.795 176.880 176.117 -0.054 0.000 1.075 95 I CA 1.601 62.872 61.300 -0.047 0.000 1.332 95 I CB -0.170 37.797 38.000 -0.056 0.000 1.033 95 I HN 0.614 nan 8.210 nan 0.000 0.410 96 D N 0.153 120.516 120.400 -0.061 0.000 2.317 96 D HA 0.157 4.817 4.640 0.032 0.000 0.234 96 D C 0.737 176.987 176.300 -0.083 0.000 1.112 96 D CA 0.196 54.145 54.000 -0.085 0.000 0.840 96 D CB 1.517 42.256 40.800 -0.102 0.000 1.078 96 D HN 0.151 nan 8.370 nan 0.000 0.486 97 S N 0.752 116.396 115.700 -0.093 0.000 2.549 97 S HA 0.034 4.523 4.470 0.032 0.000 0.225 97 S C 1.260 175.692 174.600 -0.281 0.000 1.039 97 S CA -0.177 57.980 58.200 -0.072 0.000 0.942 97 S CB 0.436 63.645 63.200 0.014 0.000 0.881 97 S HN 0.235 nan 8.310 nan 0.000 0.503 98 V N 1.385 121.120 119.914 -0.298 0.000 3.621 98 V HA 0.341 4.480 4.120 0.032 0.000 0.263 98 V C 1.184 177.071 176.094 -0.346 0.000 1.272 98 V CA 0.844 62.881 62.300 -0.438 0.000 1.080 98 V CB -0.693 30.983 31.823 -0.245 0.000 0.816 98 V HN 0.471 nan 8.190 nan 0.000 0.451 99 N N -0.682 117.876 118.700 -0.237 0.000 3.013 99 N HA 0.105 4.864 4.740 0.032 0.000 0.250 99 N C 0.117 175.529 175.510 -0.165 0.000 0.997 99 N CA -0.270 52.675 53.050 -0.175 0.000 1.052 99 N CB 0.330 38.736 38.487 -0.135 0.000 1.663 99 N HN 0.243 nan 8.380 nan 0.000 0.641 100 D N 1.097 121.404 120.400 -0.156 0.000 2.378 100 D HA 0.057 4.717 4.640 0.032 0.000 0.238 100 D C -0.366 175.793 176.300 -0.236 0.000 1.180 100 D CA 0.180 54.079 54.000 -0.169 0.000 0.895 100 D CB 0.642 41.363 40.800 -0.131 0.000 1.192 100 D HN 0.104 nan 8.370 nan 0.000 0.438 101 R N 0.795 121.109 120.500 -0.310 0.000 2.599 101 R HA 0.725 5.085 4.340 0.032 0.000 0.295 101 R C -1.159 174.977 176.300 -0.272 0.000 0.963 101 R CA -0.823 54.985 56.100 -0.487 0.000 0.883 101 R CB 1.573 31.271 30.300 -1.002 0.000 1.171 101 R HN 0.343 nan 8.270 nan 0.000 0.450 102 T N 1.674 116.124 114.554 -0.172 0.000 2.957 102 T HA 0.448 4.817 4.350 0.032 0.000 0.336 102 T C -1.484 173.222 174.700 0.010 0.000 1.462 102 T CA -0.891 61.090 62.100 -0.199 0.000 1.073 102 T CB 1.113 69.761 68.868 -0.367 0.000 1.319 102 T HN 0.691 nan 8.240 nan 0.000 0.485 103 Y N -1.073 119.180 120.300 -0.079 0.000 2.655 103 Y HA 0.797 5.366 4.550 0.032 0.000 0.336 103 Y C -3.180 172.706 175.900 -0.022 0.000 1.154 103 Y CA -3.036 55.092 58.100 0.047 0.000 1.055 103 Y CB 0.216 38.795 38.460 0.198 0.000 1.295 103 Y HN 0.347 nan 8.280 nan 0.000 0.465 104 P HA 0.159 nan 4.420 nan 0.000 0.269 104 P C 0.808 178.165 177.300 0.095 0.000 1.209 104 P CA 1.585 64.743 63.100 0.097 0.000 0.776 104 P CB 1.012 32.818 31.700 0.177 0.000 0.876 105 G N 0.804 109.602 108.800 -0.003 0.000 2.189 105 G HA2 -0.267 3.713 3.960 0.032 0.000 0.267 105 G HA3 -0.267 3.713 3.960 0.032 0.000 0.267 105 G C 0.597 175.443 174.900 -0.090 0.000 0.975 105 G CA 0.429 45.524 45.100 -0.008 0.000 0.644 105 G HN 0.888 nan 8.290 nan 0.000 0.537 106 A N -0.674 121.955 122.820 -0.319 0.000 2.275 106 A HA 0.708 5.047 4.320 0.032 0.000 0.276 106 A C 0.499 177.884 177.584 -0.332 0.000 1.232 106 A CA 0.608 52.288 52.037 -0.593 0.000 0.814 106 A CB 0.277 18.493 19.000 -1.306 0.000 1.145 106 A HN 1.004 nan 8.150 nan 0.000 0.508 107 L N -0.414 120.631 121.223 -0.298 0.000 2.431 107 L HA 0.465 4.824 4.340 0.032 0.000 0.266 107 L C -0.429 176.345 176.870 -0.159 0.000 0.978 107 L CA -0.487 54.246 54.840 -0.179 0.000 0.822 107 L CB 1.959 43.952 42.059 -0.109 0.000 1.310 107 L HN 1.035 nan 8.230 nan 0.000 0.409 108 Q N 2.853 122.579 119.800 -0.123 0.000 2.693 108 Q HA 0.654 5.013 4.340 0.032 0.000 0.306 108 Q C -1.527 174.433 176.000 -0.066 0.000 0.969 108 Q CA -1.060 54.681 55.803 -0.103 0.000 0.757 108 Q CB 2.707 31.365 28.738 -0.133 0.000 1.494 108 Q HN 0.400 nan 8.270 nan 0.000 0.459 109 L N 0.641 121.830 121.223 -0.058 0.000 2.334 109 L HA 0.676 5.035 4.340 0.032 0.000 0.275 109 L C -0.247 176.589 176.870 -0.057 0.000 1.036 109 L CA -0.950 53.862 54.840 -0.047 0.000 0.807 109 L CB 1.680 43.717 42.059 -0.036 0.000 1.231 109 L HN 0.898 nan 8.230 nan 0.000 0.438 110 A N 2.064 124.850 122.820 -0.056 0.000 3.126 110 A HA 0.322 4.661 4.320 0.032 0.000 0.268 110 A C -0.571 177.004 177.584 -0.015 0.000 1.605 110 A CA -0.490 51.520 52.037 -0.045 0.000 1.305 110 A CB -0.935 18.069 19.000 0.007 0.000 1.160 110 A HN 0.705 nan 8.150 nan 0.000 0.609 111 D N -1.116 119.273 120.400 -0.019 0.000 2.585 111 D HA 0.240 4.899 4.640 0.032 0.000 0.254 111 D C 0.569 176.864 176.300 -0.009 0.000 1.067 111 D CA -0.757 53.237 54.000 -0.009 0.000 1.090 111 D CB 0.600 41.391 40.800 -0.015 0.000 1.408 111 D HN -0.009 nan 8.370 nan 0.000 0.554 112 K N -0.375 120.021 120.400 -0.006 0.000 2.160 112 K HA -0.147 4.192 4.320 0.032 0.000 0.206 112 K C 1.894 178.483 176.600 -0.018 0.000 1.047 112 K CA 1.535 57.817 56.287 -0.009 0.000 0.930 112 K CB -0.370 32.124 32.500 -0.009 0.000 0.720 112 K HN 0.529 nan 8.250 nan 0.000 0.450 113 A N 1.659 124.467 122.820 -0.020 0.000 1.917 113 A HA -0.207 4.132 4.320 0.032 0.000 0.219 113 A C 2.110 179.679 177.584 -0.026 0.000 1.182 113 A CA 1.591 53.613 52.037 -0.025 0.000 0.633 113 A CB -0.547 18.437 19.000 -0.026 0.000 0.819 113 A HN 0.314 nan 8.150 nan 0.000 0.448 114 L N -0.059 121.150 121.223 -0.023 0.000 2.027 114 L HA -0.075 4.285 4.340 0.032 0.000 0.206 114 L C 2.265 179.118 176.870 -0.028 0.000 1.074 114 L CA 2.100 56.930 54.840 -0.017 0.000 0.745 114 L CB -0.797 41.251 42.059 -0.019 0.000 0.898 114 L HN 0.113 nan 8.230 nan 0.000 0.433 115 V N 0.059 119.955 119.914 -0.031 0.000 2.380 115 V HA -0.303 3.836 4.120 0.032 0.000 0.251 115 V C 2.323 178.390 176.094 -0.044 0.000 1.063 115 V CA 2.126 64.404 62.300 -0.038 0.000 1.055 115 V CB -0.864 30.947 31.823 -0.021 0.000 0.657 115 V HN 0.532 nan 8.190 nan 0.000 0.455 116 E N -0.643 119.534 120.200 -0.039 0.000 2.494 116 E HA 0.007 4.376 4.350 0.032 0.000 0.193 116 E C 0.690 177.263 176.600 -0.046 0.000 1.074 116 E CA 0.205 56.579 56.400 -0.044 0.000 0.867 116 E CB -0.083 29.593 29.700 -0.039 0.000 0.924 116 E HN 0.703 nan 8.360 nan 0.000 0.502 117 N N -0.032 118.643 118.700 -0.041 0.000 2.979 117 N HA -0.193 4.566 4.740 0.032 0.000 0.234 117 N C -0.785 174.712 175.510 -0.022 0.000 0.938 117 N CA 1.070 54.100 53.050 -0.033 0.000 0.961 117 N CB -0.735 37.724 38.487 -0.047 0.000 1.089 117 N HN 0.189 nan 8.380 nan 0.000 0.576 118 R N -0.713 119.772 120.500 -0.026 0.000 2.651 118 R HA 0.389 4.748 4.340 0.032 0.000 0.282 118 R C -2.888 173.393 176.300 -0.032 0.000 1.565 118 R CA -1.517 54.563 56.100 -0.033 0.000 1.661 118 R CB 0.814 31.091 30.300 -0.039 0.000 1.189 118 R HN 0.023 nan 8.270 nan 0.000 0.621 119 P HA -0.042 nan 4.420 nan 0.000 0.268 119 P C -0.447 176.820 177.300 -0.055 0.000 1.208 119 P CA 0.157 63.236 63.100 -0.035 0.000 0.777 119 P CB 0.765 32.448 31.700 -0.027 0.000 0.875 120 T N 3.984 118.507 114.554 -0.052 0.000 2.875 120 T HA 0.258 4.627 4.350 0.032 0.000 0.307 120 T C 0.494 175.158 174.700 -0.061 0.000 1.013 120 T CA -0.297 61.773 62.100 -0.049 0.000 0.970 120 T CB -0.434 68.411 68.868 -0.038 0.000 0.986 120 T HN 0.162 nan 8.240 nan 0.000 0.536 121 I N 4.619 125.147 120.570 -0.069 0.000 2.471 121 I HA 0.171 4.360 4.170 0.032 0.000 0.286 121 I C 0.516 176.611 176.117 -0.037 0.000 1.079 121 I CA -0.372 60.880 61.300 -0.079 0.000 1.398 121 I CB 0.069 38.016 38.000 -0.087 0.000 1.403 121 I HN 0.443 nan 8.210 nan 0.000 0.530 122 L N 7.247 128.454 121.223 -0.027 0.000 2.305 122 L HA 0.393 4.753 4.340 0.032 0.000 0.281 122 L C 0.135 177.026 176.870 0.035 0.000 1.085 122 L CA -0.188 54.659 54.840 0.012 0.000 0.813 122 L CB 0.724 42.806 42.059 0.039 0.000 1.157 122 L HN 0.471 nan 8.230 nan 0.000 0.436 123 M N 5.598 125.224 119.600 0.044 0.000 2.044 123 M HA 0.462 4.961 4.480 0.032 0.000 0.333 123 M C -0.677 175.664 176.300 0.069 0.000 1.004 123 M CA -0.559 54.776 55.300 0.059 0.000 0.954 123 M CB 1.454 34.082 32.600 0.048 0.000 1.468 123 M HN 0.455 nan 8.290 nan 0.000 0.414 124 V N 0.160 120.130 119.914 0.093 0.000 3.159 124 V HA 0.609 4.749 4.120 0.032 0.000 0.308 124 V C -0.825 175.333 176.094 0.106 0.000 1.190 124 V CA -1.287 61.081 62.300 0.115 0.000 1.037 124 V CB 2.091 34.035 31.823 0.201 0.000 1.060 124 V HN 0.757 nan 8.190 nan 0.000 0.437 125 K N 2.456 122.918 120.400 0.103 0.000 2.416 125 K HA 0.424 4.764 4.320 0.032 0.000 0.283 125 K C 0.034 176.698 176.600 0.105 0.000 1.037 125 K CA -0.238 56.100 56.287 0.085 0.000 0.995 125 K CB 0.405 32.949 32.500 0.073 0.000 0.938 125 K HN 0.917 nan 8.250 nan 0.000 0.475 126 R N 2.830 123.369 120.500 0.065 0.000 2.837 126 R HA 0.386 4.746 4.340 0.032 0.000 0.271 126 R C -0.786 175.530 176.300 0.028 0.000 0.993 126 R CA -1.160 54.963 56.100 0.038 0.000 0.931 126 R CB 1.103 31.382 30.300 -0.034 0.000 1.206 126 R HN 0.353 nan 8.270 nan 0.000 0.474 127 K N 1.004 121.418 120.400 0.022 0.000 2.149 127 K HA 0.227 4.567 4.320 0.032 0.000 0.245 127 K C -2.210 174.395 176.600 0.008 0.000 1.024 127 K CA -1.412 54.889 56.287 0.023 0.000 0.899 127 K CB 0.203 32.723 32.500 0.032 0.000 1.038 127 K HN 0.376 nan 8.250 nan 0.000 0.496 128 P HA 0.190 nan 4.420 nan 0.000 0.275 128 P C -0.873 176.432 177.300 0.008 0.000 1.228 128 P CA -0.046 63.059 63.100 0.008 0.000 0.786 128 P CB 0.596 32.301 31.700 0.009 0.000 0.927 129 I N 1.917 122.492 120.570 0.009 0.000 2.934 129 I HA 0.404 4.593 4.170 0.032 0.000 0.306 129 I C -0.829 175.299 176.117 0.018 0.000 1.110 129 I CA -1.104 60.203 61.300 0.013 0.000 1.019 129 I CB 2.291 40.298 38.000 0.012 0.000 1.227 129 I HN 0.139 nan 8.210 nan 0.000 0.434 130 N N 4.186 122.899 118.700 0.021 0.000 2.419 130 N HA 0.535 5.295 4.740 0.032 0.000 0.277 130 N C -1.220 174.310 175.510 0.033 0.000 1.006 130 N CA -0.320 52.744 53.050 0.024 0.000 0.923 130 N CB 1.313 39.813 38.487 0.023 0.000 1.140 130 N HN 0.315 nan 8.380 nan 0.000 0.488 131 I N 2.044 122.635 120.570 0.034 0.000 2.498 131 I HA 0.370 4.559 4.170 0.032 0.000 0.301 131 I C -0.786 175.357 176.117 0.043 0.000 0.984 131 I CA -0.701 60.627 61.300 0.046 0.000 1.204 131 I CB 1.358 39.385 38.000 0.046 0.000 1.362 131 I HN 0.561 nan 8.210 nan 0.000 0.471 132 N N 6.247 124.982 118.700 0.058 0.000 2.430 132 N HA 0.535 5.295 4.740 0.032 0.000 0.290 132 N C -0.987 174.565 175.510 0.070 0.000 1.063 132 N CA -0.577 52.506 53.050 0.056 0.000 0.883 132 N CB 2.100 40.621 38.487 0.056 0.000 1.465 132 N HN 0.452 nan 8.380 nan 0.000 0.493 133 I N 1.200 121.797 120.570 0.047 0.000 2.488 133 I HA 0.267 4.457 4.170 0.032 0.000 0.299 133 I C -0.275 175.880 176.117 0.064 0.000 0.984 133 I CA -0.581 60.742 61.300 0.038 0.000 1.250 133 I CB 1.104 39.047 38.000 -0.094 0.000 1.389 133 I HN 0.694 nan 8.210 nan 0.000 0.488 134 D N 6.946 127.405 120.400 0.099 0.000 2.755 134 D HA 0.171 4.830 4.640 0.032 0.000 0.257 134 D C -0.022 176.339 176.300 0.102 0.000 1.291 134 D CA -0.274 53.787 54.000 0.103 0.000 0.836 134 D CB -0.149 40.716 40.800 0.108 0.000 1.059 134 D HN 0.277 nan 8.370 nan 0.000 0.486 135 L N 0.841 122.102 121.223 0.063 0.000 2.473 135 L HA 0.231 4.590 4.340 0.032 0.000 0.268 135 L C -1.559 175.391 176.870 0.133 0.000 1.215 135 L CA -1.321 53.529 54.840 0.017 0.000 0.823 135 L CB 0.260 42.216 42.059 -0.172 0.000 1.099 135 L HN 0.021 nan 8.230 nan 0.000 0.483 136 P HA 0.063 nan 4.420 nan 0.000 0.274 136 P C 0.101 177.579 177.300 0.298 0.000 1.231 136 P CA -0.005 63.208 63.100 0.188 0.000 0.790 136 P CB 0.664 32.437 31.700 0.122 0.000 0.951 137 G N 1.179 110.102 108.800 0.205 0.000 2.393 137 G HA2 -0.198 3.781 3.960 0.032 0.000 0.299 137 G HA3 -0.198 3.781 3.960 0.032 0.000 0.299 137 G C 0.001 175.098 174.900 0.328 0.000 0.990 137 G CA 0.222 45.468 45.100 0.244 0.000 1.118 137 G HN 0.556 nan 8.290 nan 0.000 0.513 138 L N -0.627 120.745 121.223 0.250 0.000 3.573 138 L HA 0.325 4.684 4.340 0.032 0.000 0.335 138 L C 1.088 178.038 176.870 0.132 0.000 1.321 138 L CA -0.156 54.813 54.840 0.216 0.000 1.009 138 L CB 0.185 42.426 42.059 0.304 0.000 1.417 138 L HN 0.493 nan 8.230 nan 0.000 0.619 139 K N -0.377 120.088 120.400 0.109 0.000 2.436 139 K HA 0.455 4.794 4.320 0.032 0.000 0.275 139 K C 0.957 177.591 176.600 0.057 0.000 0.999 139 K CA 0.433 56.767 56.287 0.077 0.000 0.980 139 K CB 0.016 32.556 32.500 0.068 0.000 0.919 139 K HN 0.191 nan 8.250 nan 0.000 0.484 140 G N 1.853 110.682 108.800 0.048 0.000 2.273 140 G HA2 -0.293 3.687 3.960 0.032 0.000 0.280 140 G HA3 -0.293 3.687 3.960 0.032 0.000 0.280 140 G C 0.129 175.047 174.900 0.030 0.000 1.047 140 G CA 0.748 45.869 45.100 0.034 0.000 0.869 140 G HN 0.859 nan 8.290 nan 0.000 0.502 141 E N -1.581 118.643 120.200 0.040 0.000 2.461 141 E HA -0.033 4.336 4.350 0.032 0.000 0.185 141 E C 1.822 178.449 176.600 0.046 0.000 0.942 141 E CA 0.268 56.689 56.400 0.034 0.000 1.434 141 E CB -0.244 29.474 29.700 0.030 0.000 1.899 141 E HN 0.436 nan 8.360 nan 0.000 0.862 142 N N 0.563 119.298 118.700 0.059 0.000 2.457 142 N HA -0.004 4.756 4.740 0.032 0.000 0.180 142 N C 0.492 176.025 175.510 0.038 0.000 1.050 142 N CA 0.348 53.434 53.050 0.060 0.000 0.906 142 N CB 0.259 38.790 38.487 0.074 0.000 0.968 142 N HN -0.167 nan 8.380 nan 0.000 0.445 143 S N 0.762 116.482 115.700 0.033 0.000 2.584 143 S HA 0.530 5.020 4.470 0.032 0.000 0.273 143 S C -0.068 174.543 174.600 0.017 0.000 1.311 143 S CA -0.610 57.606 58.200 0.027 0.000 1.034 143 S CB 1.331 64.548 63.200 0.027 0.000 0.939 143 S HN 0.334 nan 8.310 nan 0.000 0.513 144 I N 1.320 121.899 120.570 0.014 0.000 3.006 144 I HA 0.437 4.626 4.170 0.032 0.000 0.306 144 I C -1.382 174.739 176.117 0.007 0.000 1.250 144 I CA -0.688 60.615 61.300 0.006 0.000 0.996 144 I CB 1.912 39.911 38.000 -0.003 0.000 1.261 144 I HN 0.442 nan 8.210 nan 0.000 0.442 145 K N 5.820 126.222 120.400 0.003 0.000 2.339 145 K HA 0.541 4.880 4.320 0.032 0.000 0.264 145 K C -1.767 174.832 176.600 -0.002 0.000 0.986 145 K CA -0.526 55.764 56.287 0.004 0.000 0.866 145 K CB 1.527 34.030 32.500 0.005 0.000 1.103 145 K HN 0.451 nan 8.250 nan 0.000 0.441 146 V N 5.151 125.064 119.914 -0.000 0.000 2.385 146 V HA 0.028 4.168 4.120 0.032 0.000 0.269 146 V C 0.762 176.853 176.094 -0.005 0.000 1.043 146 V CA -0.406 61.889 62.300 -0.009 0.000 0.906 146 V CB 1.196 33.014 31.823 -0.008 0.000 0.995 146 V HN 0.870 nan 8.190 nan 0.000 0.467 147 D N 2.489 122.883 120.400 -0.010 0.000 2.085 147 D HA -0.070 4.590 4.640 0.032 0.000 0.199 147 D C 0.713 177.010 176.300 -0.003 0.000 0.981 147 D CA 1.443 55.440 54.000 -0.005 0.000 0.834 147 D CB 0.241 41.037 40.800 -0.007 0.000 0.992 147 D HN 0.602 nan 8.370 nan 0.000 0.457 148 D N 0.615 121.007 120.400 -0.013 0.000 2.485 148 D HA 0.207 4.866 4.640 0.032 0.000 0.229 148 D C -2.616 173.671 176.300 -0.022 0.000 1.101 148 D CA -2.309 51.684 54.000 -0.011 0.000 0.906 148 D CB 1.127 41.917 40.800 -0.016 0.000 1.019 148 D HN -0.150 nan 8.370 nan 0.000 0.516 149 P HA 0.083 nan 4.420 nan 0.000 0.263 149 P C -0.552 176.767 177.300 0.031 0.000 1.276 149 P CA 0.138 63.257 63.100 0.030 0.000 0.986 149 P CB 0.213 31.958 31.700 0.076 0.000 1.105 150 T N -0.027 114.412 114.554 -0.191 0.000 2.812 150 T HA 0.269 4.638 4.350 0.032 0.000 0.294 150 T C 0.432 174.494 174.700 -1.064 0.000 1.159 150 T CA -0.578 61.279 62.100 -0.405 0.000 1.008 150 T CB 0.730 69.499 68.868 -0.165 0.000 1.289 150 T HN 0.098 nan 8.240 nan 0.000 0.514 151 Y N 1.748 121.303 120.300 -1.240 0.000 2.036 151 Y HA 0.067 4.636 4.550 0.032 0.000 0.273 151 Y C 2.550 178.197 175.900 -0.421 0.000 1.135 151 Y CA 2.653 60.196 58.100 -0.929 0.000 1.106 151 Y CB -1.136 37.168 38.460 -0.259 0.000 0.976 151 Y HN 0.842 nan 8.280 nan 0.000 0.483 152 G N 1.085 109.577 108.800 -0.512 0.000 2.513 152 G HA2 -0.291 3.688 3.960 0.032 0.000 0.219 152 G HA3 -0.291 3.688 3.960 0.032 0.000 0.219 152 G C 1.820 176.502 174.900 -0.363 0.000 1.160 152 G CA 1.232 46.047 45.100 -0.474 0.000 0.767 152 G HN 0.305 nan 8.290 nan 0.000 0.571 153 K N 0.062 120.290 120.400 -0.287 0.000 1.965 153 K HA -0.054 4.286 4.320 0.032 0.000 0.218 153 K C 2.706 179.177 176.600 -0.216 0.000 1.048 153 K CA 1.265 57.429 56.287 -0.206 0.000 0.960 153 K CB -1.146 31.258 32.500 -0.160 0.000 0.732 153 K HN 0.198 nan 8.250 nan 0.000 0.444 154 V N 1.964 121.728 119.914 -0.250 0.000 2.363 154 V HA -0.306 3.833 4.120 0.032 0.000 0.254 154 V C 2.458 178.461 176.094 -0.151 0.000 1.074 154 V CA 2.042 64.247 62.300 -0.159 0.000 1.069 154 V CB -0.627 31.127 31.823 -0.116 0.000 0.659 154 V HN 0.307 nan 8.190 nan 0.000 0.455 155 S N 0.483 116.020 115.700 -0.272 0.000 2.351 155 S HA -0.180 4.310 4.470 0.032 0.000 0.220 155 S C 2.157 176.651 174.600 -0.176 0.000 1.035 155 S CA 1.587 59.634 58.200 -0.254 0.000 1.031 155 S CB -1.025 61.889 63.200 -0.477 0.000 0.928 155 S HN 0.704 nan 8.310 nan 0.000 0.433 156 G N 1.465 110.158 108.800 -0.178 0.000 2.469 156 G HA2 -0.172 3.807 3.960 0.032 0.000 0.219 156 G HA3 -0.172 3.807 3.960 0.032 0.000 0.219 156 G C 1.576 176.420 174.900 -0.093 0.000 1.150 156 G CA 1.196 46.224 45.100 -0.121 0.000 0.763 156 G HN 0.602 nan 8.290 nan 0.000 0.561 157 A N 0.805 123.571 122.820 -0.089 0.000 1.917 157 A HA -0.057 4.282 4.320 0.032 0.000 0.219 157 A C 2.427 179.971 177.584 -0.066 0.000 1.182 157 A CA 1.593 53.592 52.037 -0.063 0.000 0.633 157 A CB -0.386 18.585 19.000 -0.049 0.000 0.819 157 A HN 0.424 nan 8.150 nan 0.000 0.448 158 I N -0.360 120.159 120.570 -0.085 0.000 2.202 158 I HA -0.259 3.930 4.170 0.032 0.000 0.242 158 I C 2.041 178.079 176.117 -0.132 0.000 1.091 158 I CA 1.801 63.029 61.300 -0.121 0.000 1.368 158 I CB -0.740 37.166 38.000 -0.157 0.000 1.058 158 I HN 0.268 nan 8.210 nan 0.000 0.410 159 D N 0.765 121.099 120.400 -0.109 0.000 2.149 159 D HA -0.228 4.431 4.640 0.032 0.000 0.194 159 D C 2.097 178.362 176.300 -0.058 0.000 1.001 159 D CA 1.448 55.400 54.000 -0.081 0.000 0.849 159 D CB -0.056 40.704 40.800 -0.068 0.000 0.939 159 D HN 0.382 nan 8.370 nan 0.000 0.449 160 E N -0.086 120.082 120.200 -0.053 0.000 2.007 160 E HA -0.164 4.206 4.350 0.032 0.000 0.194 160 E C 2.320 178.909 176.600 -0.018 0.000 0.999 160 E CA 0.685 57.066 56.400 -0.031 0.000 0.811 160 E CB -0.184 29.497 29.700 -0.031 0.000 0.762 160 E HN 0.270 nan 8.360 nan 0.000 0.450 161 L N 0.742 121.947 121.223 -0.031 0.000 2.089 161 L HA -0.263 4.096 4.340 0.032 0.000 0.213 161 L C 2.472 179.353 176.870 0.020 0.000 1.079 161 L CA 0.852 55.685 54.840 -0.012 0.000 0.758 161 L CB -0.757 41.272 42.059 -0.050 0.000 0.891 161 L HN 0.074 nan 8.230 nan 0.000 0.433 162 V N -0.704 119.186 119.914 -0.040 0.000 2.244 162 V HA -0.256 3.884 4.120 0.032 0.000 0.244 162 V C 2.517 178.688 176.094 0.128 0.000 1.042 162 V CA 2.134 64.431 62.300 -0.005 0.000 1.006 162 V CB -0.723 31.057 31.823 -0.072 0.000 0.641 162 V HN 0.441 nan 8.190 nan 0.000 0.446 163 S N -0.073 115.667 115.700 0.068 0.000 2.383 163 S HA -0.299 4.190 4.470 0.032 0.000 0.229 163 S C 1.964 176.614 174.600 0.083 0.000 1.030 163 S CA 1.925 60.168 58.200 0.072 0.000 1.002 163 S CB -0.429 62.786 63.200 0.025 0.000 0.829 163 S HN 0.617 nan 8.310 nan 0.000 0.467 164 K N -0.218 120.226 120.400 0.073 0.000 2.209 164 K HA -0.155 4.184 4.320 0.032 0.000 0.204 164 K C 1.863 178.516 176.600 0.088 0.000 1.048 164 K CA 1.188 57.505 56.287 0.051 0.000 0.940 164 K CB -0.176 32.349 32.500 0.042 0.000 0.729 164 K HN 0.568 nan 8.250 nan 0.000 0.451 165 W N 1.328 122.643 121.300 0.025 0.000 2.480 165 W HA 0.000 4.679 4.660 0.032 0.000 0.299 165 W C 1.674 178.283 176.519 0.150 0.000 1.187 165 W CA 0.790 58.206 57.345 0.119 0.000 1.347 165 W CB -0.078 29.442 29.460 0.101 0.000 1.121 165 W HN 0.050 nan 8.180 nan 0.000 0.533 166 N N 0.801 119.755 118.700 0.423 0.000 2.223 166 N HA -0.208 4.551 4.740 0.032 0.000 0.185 166 N C 1.468 176.998 175.510 0.034 0.000 1.016 166 N CA 1.802 55.025 53.050 0.288 0.000 0.863 166 N CB -0.350 38.285 38.487 0.247 0.000 0.983 166 N HN 0.284 nan 8.380 nan 0.000 0.429 167 E N 1.601 121.790 120.200 -0.017 0.000 2.028 167 E HA -0.107 4.263 4.350 0.032 0.000 0.190 167 E C 1.836 178.310 176.600 -0.209 0.000 0.984 167 E CA 1.309 57.657 56.400 -0.086 0.000 0.800 167 E CB -0.203 29.456 29.700 -0.068 0.000 0.758 167 E HN 0.165 nan 8.360 nan 0.000 0.448 168 K N -1.351 118.852 120.400 -0.327 0.000 2.152 168 K HA -0.130 4.209 4.320 0.032 0.000 0.206 168 K C -0.302 175.740 176.600 -0.929 0.000 1.048 168 K CA 1.012 56.926 56.287 -0.621 0.000 0.933 168 K CB -0.042 32.012 32.500 -0.743 0.000 0.721 168 K HN 0.183 nan 8.250 nan 0.000 0.447 169 Y N -0.315 119.662 120.300 -0.538 0.000 2.426 169 Y HA 0.221 4.790 4.550 0.032 0.000 0.325 169 Y C 0.305 176.013 175.900 -0.320 0.000 0.989 169 Y CA -0.838 56.920 58.100 -0.569 0.000 1.284 169 Y CB 2.139 39.901 38.460 -1.164 0.000 1.104 169 Y HN -0.083 nan 8.280 nan 0.000 0.481 170 S N -0.206 115.455 115.700 -0.065 0.000 2.502 170 S HA -0.060 4.429 4.470 0.032 0.000 0.215 170 S C 1.899 176.519 174.600 0.033 0.000 1.009 170 S CA 0.303 58.503 58.200 -0.001 0.000 0.908 170 S CB 0.290 63.475 63.200 -0.025 0.000 0.801 170 S HN 0.617 nan 8.310 nan 0.000 0.505 171 S N 1.538 117.250 115.700 0.019 0.000 2.351 171 S HA -0.014 4.475 4.470 0.032 0.000 0.220 171 S C 0.914 175.525 174.600 0.019 0.000 1.035 171 S CA 1.101 59.311 58.200 0.017 0.000 1.031 171 S CB -0.005 63.202 63.200 0.012 0.000 0.928 171 S HN 0.543 nan 8.310 nan 0.000 0.433 172 T N -0.124 114.453 114.554 0.037 0.000 2.916 172 T HA 0.521 4.891 4.350 0.032 0.000 0.292 172 T C -0.253 174.533 174.700 0.144 0.000 1.055 172 T CA -0.577 61.521 62.100 -0.003 0.000 1.009 172 T CB 1.614 70.462 68.868 -0.034 0.000 1.118 172 T HN 0.573 nan 8.240 nan 0.000 0.497 173 H N -2.048 117.076 119.070 0.090 0.000 3.182 173 H HA 0.355 4.930 4.556 0.032 0.000 0.254 173 H C -0.109 175.149 175.328 -0.116 0.000 1.197 173 H CA -0.513 55.598 56.048 0.105 0.000 1.061 173 H CB -0.326 29.487 29.762 0.085 0.000 1.722 173 H HN 0.511 nan 8.280 nan 0.000 0.662 174 T N 0.311 114.689 114.554 -0.294 0.000 2.833 174 T HA 0.600 4.970 4.350 0.032 0.000 0.297 174 T C -0.397 174.001 174.700 -0.503 0.000 1.015 174 T CA -0.769 61.088 62.100 -0.405 0.000 0.963 174 T CB 1.471 70.128 68.868 -0.352 0.000 0.955 174 T HN 0.216 nan 8.240 nan 0.000 0.449 175 L N 3.752 124.415 121.223 -0.935 0.000 2.331 175 L HA 0.546 4.906 4.340 0.032 0.000 0.275 175 L C -2.424 174.115 176.870 -0.550 0.000 1.022 175 L CA -3.028 51.332 54.840 -0.800 0.000 0.812 175 L CB 2.029 43.522 42.059 -0.944 0.000 1.257 175 L HN 0.361 nan 8.230 nan 0.000 0.435 176 P HA 0.086 nan 4.420 nan 0.000 0.270 176 P C -0.582 176.839 177.300 0.202 0.000 1.242 176 P CA -0.226 62.874 63.100 -0.000 0.000 0.768 176 P CB 0.687 32.390 31.700 0.005 0.000 0.820 177 A N 5.198 128.188 122.820 0.283 0.000 2.498 177 A HA 0.080 4.419 4.320 0.032 0.000 0.239 177 A C 0.454 178.169 177.584 0.217 0.000 1.068 177 A CA -0.166 52.091 52.037 0.367 0.000 0.766 177 A CB -0.092 19.110 19.000 0.338 0.000 1.003 177 A HN 0.442 nan 8.150 nan 0.000 0.497 178 R N 2.151 122.759 120.500 0.179 0.000 2.272 178 R HA 0.257 4.616 4.340 0.032 0.000 0.334 178 R C -0.499 175.851 176.300 0.085 0.000 1.117 178 R CA 0.061 56.224 56.100 0.105 0.000 0.966 178 R CB 0.214 30.555 30.300 0.069 0.000 1.049 178 R HN 0.711 nan 8.270 nan 0.000 0.477 179 T N 3.079 117.690 114.554 0.095 0.000 2.882 179 T HA 0.205 4.574 4.350 0.032 0.000 0.287 179 T C 0.058 174.802 174.700 0.074 0.000 0.992 179 T CA -0.631 61.532 62.100 0.105 0.000 1.076 179 T CB 1.474 70.442 68.868 0.166 0.000 0.961 179 T HN 0.417 nan 8.240 nan 0.000 0.490 180 Q N 1.897 121.723 119.800 0.044 0.000 2.337 180 Q HA 0.270 4.630 4.340 0.032 0.000 0.264 180 Q C -1.559 174.404 176.000 -0.061 0.000 1.007 180 Q CA -0.657 55.145 55.803 -0.002 0.000 0.727 180 Q CB 2.067 30.780 28.738 -0.040 0.000 1.256 180 Q HN 0.754 nan 8.270 nan 0.000 0.467 181 Y N 1.643 121.820 120.300 -0.205 0.000 2.304 181 Y HA 0.403 4.973 4.550 0.032 0.000 0.328 181 Y C -0.602 175.134 175.900 -0.274 0.000 1.123 181 Y CA 0.290 58.158 58.100 -0.386 0.000 1.218 181 Y CB 1.026 39.242 38.460 -0.407 0.000 1.207 181 Y HN 0.493 nan 8.280 nan 0.000 0.495 182 S N 4.699 119.789 115.700 -1.017 0.000 2.556 182 S HA 0.536 5.025 4.470 0.032 0.000 0.271 182 S C -1.707 172.377 174.600 -0.860 0.000 1.135 182 S CA -1.166 56.633 58.200 -0.667 0.000 0.858 182 S CB 2.062 65.048 63.200 -0.357 0.000 1.114 182 S HN 0.693 nan 8.310 nan 0.000 0.468 183 E N -0.366 119.573 120.200 -0.436 0.000 2.390 183 E HA 0.806 5.175 4.350 0.032 0.000 0.277 183 E C -1.366 175.170 176.600 -0.105 0.000 0.939 183 E CA -0.967 55.273 56.400 -0.267 0.000 0.769 183 E CB 2.060 31.687 29.700 -0.121 0.000 1.251 183 E HN 0.412 nan 8.360 nan 0.000 0.450 184 S N 1.766 117.424 115.700 -0.071 0.000 2.606 184 S HA 0.318 4.807 4.470 0.032 0.000 0.290 184 S C -1.210 173.346 174.600 -0.073 0.000 1.103 184 S CA -0.855 57.321 58.200 -0.040 0.000 0.870 184 S CB 0.918 64.090 63.200 -0.045 0.000 1.077 184 S HN 0.525 nan 8.310 nan 0.000 0.448 185 M N 3.624 123.169 119.600 -0.090 0.000 2.242 185 M HA 0.338 4.837 4.480 0.032 0.000 0.344 185 M C -0.015 175.974 176.300 -0.518 0.000 1.140 185 M CA -0.270 54.868 55.300 -0.270 0.000 1.160 185 M CB 0.572 32.993 32.600 -0.299 0.000 1.491 185 M HN 0.473 nan 8.290 nan 0.000 0.459 186 V N 3.387 122.985 119.914 -0.526 0.000 2.686 186 V HA 0.189 4.329 4.120 0.032 0.000 0.295 186 V C -0.162 175.551 176.094 -0.635 0.000 1.057 186 V CA -0.083 61.958 62.300 -0.432 0.000 1.012 186 V CB 0.599 32.249 31.823 -0.290 0.000 1.006 186 V HN 0.874 nan 8.190 nan 0.000 0.477 187 Y N 0.923 121.232 120.300 0.015 0.000 2.563 187 Y HA 0.335 4.904 4.550 0.032 0.000 0.273 187 Y C 0.791 176.756 175.900 0.109 0.000 1.034 187 Y CA 0.384 58.531 58.100 0.077 0.000 1.217 187 Y CB 1.058 39.611 38.460 0.155 0.000 1.380 187 Y HN 0.796 nan 8.280 nan 0.000 0.568 188 S N -1.310 114.530 115.700 0.233 0.000 2.683 188 S HA 0.242 4.732 4.470 0.032 0.000 0.278 188 S C -0.326 174.383 174.600 0.181 0.000 1.059 188 S CA -1.038 57.291 58.200 0.216 0.000 0.847 188 S CB 1.378 64.666 63.200 0.146 0.000 1.078 188 S HN 0.075 nan 8.310 nan 0.000 0.456 189 K N 1.290 121.673 120.400 -0.028 0.000 2.020 189 K HA -0.141 4.199 4.320 0.032 0.000 0.212 189 K C 2.405 178.910 176.600 -0.159 0.000 1.050 189 K CA 2.229 58.281 56.287 -0.391 0.000 0.929 189 K CB -0.542 31.549 32.500 -0.682 0.000 0.714 189 K HN 0.781 nan 8.250 nan 0.000 0.443 190 S N 1.343 116.979 115.700 -0.107 0.000 2.356 190 S HA -0.249 4.240 4.470 0.032 0.000 0.223 190 S C 2.127 176.690 174.600 -0.062 0.000 1.032 190 S CA 1.093 59.250 58.200 -0.072 0.000 1.005 190 S CB -0.445 62.730 63.200 -0.041 0.000 0.867 190 S HN 0.273 nan 8.310 nan 0.000 0.449 191 Q N 1.314 121.070 119.800 -0.073 0.000 1.985 191 Q HA -0.178 4.181 4.340 0.032 0.000 0.207 191 Q C 2.226 178.151 176.000 -0.124 0.000 0.996 191 Q CA 2.004 57.697 55.803 -0.183 0.000 0.851 191 Q CB -0.600 27.906 28.738 -0.387 0.000 0.921 191 Q HN 0.575 nan 8.270 nan 0.000 0.418 192 I N 0.972 121.514 120.570 -0.046 0.000 2.286 192 I HA -0.229 3.961 4.170 0.032 0.000 0.248 192 I C 2.560 178.672 176.117 -0.008 0.000 1.115 192 I CA 1.856 63.148 61.300 -0.014 0.000 1.392 192 I CB -0.693 37.344 38.000 0.061 0.000 1.065 192 I HN 0.247 nan 8.210 nan 0.000 0.418 193 S N -0.363 115.332 115.700 -0.008 0.000 2.359 193 S HA -0.279 4.210 4.470 0.032 0.000 0.222 193 S C 2.404 176.980 174.600 -0.040 0.000 1.038 193 S CA 2.455 60.637 58.200 -0.030 0.000 1.051 193 S CB -0.914 62.248 63.200 -0.063 0.000 0.944 193 S HN 0.752 nan 8.310 nan 0.000 0.433 194 S N 1.268 116.938 115.700 -0.049 0.000 2.383 194 S HA 0.028 4.517 4.470 0.032 0.000 0.227 194 S C 2.119 176.691 174.600 -0.046 0.000 1.026 194 S CA 1.438 59.609 58.200 -0.048 0.000 0.981 194 S CB -0.934 62.242 63.200 -0.041 0.000 0.818 194 S HN 0.721 nan 8.310 nan 0.000 0.472 195 A N 1.440 124.229 122.820 -0.051 0.000 1.917 195 A HA 0.114 4.453 4.320 0.032 0.000 0.219 195 A C 2.141 179.696 177.584 -0.047 0.000 1.182 195 A CA 1.604 53.612 52.037 -0.048 0.000 0.633 195 A CB -0.663 18.302 19.000 -0.057 0.000 0.819 195 A HN 0.620 nan 8.150 nan 0.000 0.448 196 L N -1.133 120.068 121.223 -0.036 0.000 2.769 196 L HA 0.184 4.543 4.340 0.032 0.000 0.240 196 L C 0.593 177.451 176.870 -0.019 0.000 1.163 196 L CA 0.030 54.852 54.840 -0.030 0.000 0.962 196 L CB -0.407 41.659 42.059 0.012 0.000 1.258 196 L HN 0.654 nan 8.230 nan 0.000 0.513 197 N N 1.376 120.054 118.700 -0.036 0.000 2.688 197 N HA -0.180 4.580 4.740 0.032 0.000 0.258 197 N C -0.672 174.820 175.510 -0.030 0.000 1.016 197 N CA 0.306 53.326 53.050 -0.050 0.000 0.747 197 N CB -0.245 38.200 38.487 -0.070 0.000 0.895 197 N HN 0.236 nan 8.380 nan 0.000 0.543 198 V N -1.558 118.345 119.914 -0.019 0.000 3.114 198 V HA 0.518 4.657 4.120 0.032 0.000 0.308 198 V C -0.116 175.946 176.094 -0.054 0.000 1.168 198 V CA -1.280 61.012 62.300 -0.014 0.000 1.015 198 V CB 1.775 33.620 31.823 0.036 0.000 1.050 198 V HN 0.282 nan 8.190 nan 0.000 0.433 199 N N 1.462 120.118 118.700 -0.073 0.000 2.442 199 N HA 0.259 5.018 4.740 0.032 0.000 0.265 199 N C 1.275 176.729 175.510 -0.093 0.000 1.138 199 N CA 0.609 53.608 53.050 -0.085 0.000 0.956 199 N CB 1.953 40.390 38.487 -0.084 0.000 1.067 199 N HN 1.099 nan 8.380 nan 0.000 0.474 200 A N 5.929 128.686 122.820 -0.105 0.000 1.884 200 A HA -0.233 4.106 4.320 0.032 0.000 0.219 200 A C 1.949 179.473 177.584 -0.101 0.000 1.197 200 A CA 1.473 53.431 52.037 -0.132 0.000 0.637 200 A CB -0.331 18.501 19.000 -0.280 0.000 0.827 200 A HN 0.789 nan 8.150 nan 0.000 0.450 201 K N -0.246 120.086 120.400 -0.113 0.000 2.160 201 K HA -0.112 4.227 4.320 0.032 0.000 0.206 201 K C 1.951 178.516 176.600 -0.057 0.000 1.047 201 K CA 1.408 57.648 56.287 -0.077 0.000 0.930 201 K CB -1.230 31.223 32.500 -0.077 0.000 0.720 201 K HN 0.425 nan 8.250 nan 0.000 0.450 202 V N 2.091 121.951 119.914 -0.089 0.000 2.261 202 V HA -0.237 3.902 4.120 0.032 0.000 0.246 202 V C 2.514 178.519 176.094 -0.148 0.000 1.047 202 V CA 1.553 63.777 62.300 -0.127 0.000 1.015 202 V CB -0.660 31.054 31.823 -0.183 0.000 0.642 202 V HN 0.130 nan 8.190 nan 0.000 0.446 203 L N 0.021 121.155 121.223 -0.149 0.000 1.989 203 L HA -0.227 4.133 4.340 0.032 0.000 0.211 203 L C 2.591 179.456 176.870 -0.008 0.000 1.071 203 L CA 2.265 57.028 54.840 -0.128 0.000 0.749 203 L CB -0.830 41.209 42.059 -0.034 0.000 0.890 203 L HN 0.368 nan 8.230 nan 0.000 0.431 204 E N 0.216 120.491 120.200 0.125 0.000 2.267 204 E HA -0.238 4.131 4.350 0.032 0.000 0.197 204 E C 1.662 178.296 176.600 0.056 0.000 0.998 204 E CA 1.533 58.035 56.400 0.168 0.000 0.830 204 E CB 0.126 29.965 29.700 0.232 0.000 0.751 204 E HN 0.490 nan 8.360 nan 0.000 0.491 205 N N -1.136 117.572 118.700 0.013 0.000 2.420 205 N HA 0.047 4.806 4.740 0.032 0.000 0.185 205 N C 1.593 177.109 175.510 0.010 0.000 1.033 205 N CA 0.980 54.034 53.050 0.007 0.000 0.879 205 N CB 0.153 38.636 38.487 -0.007 0.000 1.071 205 N HN -0.082 nan 8.380 nan 0.000 0.437 206 S N 0.290 115.977 115.700 -0.021 0.000 2.348 206 S HA 0.129 4.618 4.470 0.032 0.000 0.219 206 S C 1.810 176.406 174.600 -0.006 0.000 1.033 206 S CA 0.689 58.886 58.200 -0.005 0.000 0.974 206 S CB -0.169 62.999 63.200 -0.054 0.000 0.868 206 S HN 0.168 nan 8.310 nan 0.000 0.459 207 L N 0.591 121.789 121.223 -0.042 0.000 2.270 207 L HA 0.181 4.541 4.340 0.032 0.000 0.210 207 L C 1.257 178.107 176.870 -0.034 0.000 1.104 207 L CA 0.424 55.244 54.840 -0.033 0.000 0.804 207 L CB -0.574 41.451 42.059 -0.057 0.000 0.937 207 L HN 0.531 nan 8.230 nan 0.000 0.450 208 G N 1.156 109.941 108.800 -0.025 0.000 2.417 208 G HA2 -0.211 3.768 3.960 0.032 0.000 0.291 208 G HA3 -0.211 3.768 3.960 0.032 0.000 0.291 208 G C -0.232 174.633 174.900 -0.058 0.000 1.094 208 G CA -0.170 44.917 45.100 -0.021 0.000 1.146 208 G HN 0.057 nan 8.290 nan 0.000 0.519 209 V N 1.539 121.405 119.914 -0.080 0.000 2.339 209 V HA 0.200 4.340 4.120 0.032 0.000 0.261 209 V C 0.767 176.718 176.094 -0.239 0.000 1.058 209 V CA -0.344 61.795 62.300 -0.269 0.000 0.897 209 V CB 1.440 32.937 31.823 -0.542 0.000 1.052 209 V HN 0.540 nan 8.190 nan 0.000 0.480 210 D N 4.473 124.770 120.400 -0.172 0.000 2.541 210 D HA 0.052 4.711 4.640 0.032 0.000 0.231 210 D C 0.998 177.248 176.300 -0.083 0.000 1.163 210 D CA -0.002 53.962 54.000 -0.061 0.000 1.077 210 D CB -0.061 40.712 40.800 -0.044 0.000 1.110 210 D HN 0.461 nan 8.370 nan 0.000 0.499 211 F N 1.415 121.354 119.950 -0.019 0.000 2.287 211 F HA -0.174 4.372 4.527 0.032 0.000 0.301 211 F C 2.162 177.962 175.800 -0.001 0.000 1.069 211 F CA 0.651 58.642 58.000 -0.014 0.000 1.372 211 F CB -0.293 38.696 39.000 -0.018 0.000 1.056 211 F HN 0.289 nan 8.300 nan 0.000 0.523 212 N N 0.179 118.972 118.700 0.155 0.000 2.135 212 N HA -0.110 4.650 4.740 0.032 0.000 0.186 212 N C 2.010 177.555 175.510 0.059 0.000 1.027 212 N CA 1.328 54.436 53.050 0.097 0.000 0.849 212 N CB -0.436 38.094 38.487 0.071 0.000 1.002 212 N HN 0.155 nan 8.380 nan 0.000 0.425 213 A N 0.084 122.921 122.820 0.029 0.000 1.883 213 A HA -0.124 4.216 4.320 0.032 0.000 0.217 213 A C 2.373 179.964 177.584 0.011 0.000 1.186 213 A CA 1.689 53.732 52.037 0.010 0.000 0.624 213 A CB -1.053 17.939 19.000 -0.013 0.000 0.822 213 A HN 0.154 nan 8.150 nan 0.000 0.444 214 V N -0.130 119.779 119.914 -0.008 0.000 2.332 214 V HA -0.295 3.844 4.120 0.032 0.000 0.248 214 V C 3.030 179.158 176.094 0.056 0.000 1.055 214 V CA 2.070 64.367 62.300 -0.005 0.000 1.038 214 V CB -1.330 30.455 31.823 -0.062 0.000 0.651 214 V HN 0.655 nan 8.190 nan 0.000 0.450 215 A N 0.652 123.520 122.820 0.080 0.000 1.845 215 A HA -0.208 4.131 4.320 0.032 0.000 0.215 215 A C 1.884 179.513 177.584 0.076 0.000 1.195 215 A CA 1.934 54.029 52.037 0.096 0.000 0.616 215 A CB -0.723 18.336 19.000 0.099 0.000 0.832 215 A HN 0.589 nan 8.150 nan 0.000 0.443 216 N N 0.576 119.312 118.700 0.059 0.000 2.609 216 N HA -0.105 4.654 4.740 0.032 0.000 0.190 216 N C 0.277 175.812 175.510 0.043 0.000 1.157 216 N CA 0.810 53.888 53.050 0.048 0.000 0.918 216 N CB -0.562 37.948 38.487 0.038 0.000 0.978 216 N HN 0.520 nan 8.380 nan 0.000 0.448 217 N N 0.989 119.718 118.700 0.048 0.000 2.740 217 N HA -0.189 4.570 4.740 0.032 0.000 0.248 217 N C -0.169 175.354 175.510 0.022 0.000 1.062 217 N CA 0.770 53.845 53.050 0.041 0.000 0.704 217 N CB -0.852 37.661 38.487 0.043 0.000 0.968 217 N HN 0.586 nan 8.380 nan 0.000 0.547 218 E N -1.068 119.142 120.200 0.017 0.000 2.473 218 E HA 0.177 4.546 4.350 0.032 0.000 0.204 218 E C 0.181 176.781 176.600 0.001 0.000 0.994 218 E CA 0.102 56.507 56.400 0.008 0.000 0.945 218 E CB 0.728 30.433 29.700 0.009 0.000 0.990 218 E HN 0.245 nan 8.360 nan 0.000 0.493 219 K N 0.989 121.388 120.400 -0.001 0.000 2.498 219 K HA 0.312 4.651 4.320 0.032 0.000 0.254 219 K C -1.192 175.405 176.600 -0.005 0.000 0.933 219 K CA -0.795 55.488 56.287 -0.007 0.000 0.806 219 K CB 1.839 34.325 32.500 -0.024 0.000 1.301 219 K HN -0.221 nan 8.250 nan 0.000 0.432 220 K N 2.329 122.739 120.400 0.017 0.000 2.274 220 K HA 0.462 4.801 4.320 0.032 0.000 0.262 220 K C -0.929 175.726 176.600 0.092 0.000 0.961 220 K CA -0.699 55.612 56.287 0.039 0.000 0.833 220 K CB 1.844 34.368 32.500 0.041 0.000 1.102 220 K HN 0.298 nan 8.250 nan 0.000 0.436 221 V N 3.305 123.227 119.914 0.013 0.000 2.638 221 V HA 0.489 4.628 4.120 0.032 0.000 0.306 221 V C -0.439 175.624 176.094 -0.051 0.000 1.052 221 V CA -0.883 61.403 62.300 -0.022 0.000 0.885 221 V CB 2.158 33.896 31.823 -0.141 0.000 0.999 221 V HN 0.745 nan 8.190 nan 0.000 0.424 222 M N 5.363 124.929 119.600 -0.057 0.000 2.253 222 M HA 0.667 5.166 4.480 0.032 0.000 0.314 222 M C -1.754 174.489 176.300 -0.094 0.000 1.019 222 M CA -0.485 54.774 55.300 -0.069 0.000 0.932 222 M CB 1.635 34.227 32.600 -0.013 0.000 1.606 222 M HN 0.604 nan 8.290 nan 0.000 0.430 223 I N 5.610 126.138 120.570 -0.069 0.000 2.441 223 I HA 0.420 4.609 4.170 0.032 0.000 0.295 223 I C -1.001 175.093 176.117 -0.038 0.000 0.994 223 I CA -0.819 60.465 61.300 -0.027 0.000 1.144 223 I CB 1.827 39.823 38.000 -0.007 0.000 1.314 223 I HN 0.616 nan 8.210 nan 0.000 0.445 224 L N 5.542 126.763 121.223 -0.003 0.000 2.317 224 L HA 0.747 5.106 4.340 0.032 0.000 0.281 224 L C -0.031 176.758 176.870 -0.135 0.000 1.024 224 L CA -0.700 54.066 54.840 -0.123 0.000 0.810 224 L CB 1.747 43.849 42.059 0.072 0.000 1.240 224 L HN 0.650 nan 8.230 nan 0.000 0.427 225 A N 3.117 125.697 122.820 -0.401 0.000 2.323 225 A HA 0.581 4.920 4.320 0.032 0.000 0.305 225 A C -1.357 175.937 177.584 -0.483 0.000 1.275 225 A CA -0.291 51.480 52.037 -0.443 0.000 0.804 225 A CB 0.142 18.940 19.000 -0.337 0.000 1.152 225 A HN 0.590 nan 8.150 nan 0.000 0.487 226 Y N 2.006 122.091 120.300 -0.358 0.000 2.700 226 Y HA 0.273 4.842 4.550 0.032 0.000 0.333 226 Y C 0.749 176.521 175.900 -0.212 0.000 1.036 226 Y CA -0.036 57.952 58.100 -0.186 0.000 1.287 226 Y CB 0.986 39.395 38.460 -0.086 0.000 1.132 226 Y HN 0.639 nan 8.280 nan 0.000 0.510 227 K N 3.377 123.719 120.400 -0.098 0.000 2.349 227 K HA 0.164 4.503 4.320 0.032 0.000 0.289 227 K C -0.440 176.134 176.600 -0.044 0.000 1.064 227 K CA -0.145 56.075 56.287 -0.111 0.000 0.947 227 K CB 0.423 32.845 32.500 -0.131 0.000 1.007 227 K HN 0.603 nan 8.250 nan 0.000 0.478 228 Q N 5.147 124.914 119.800 -0.055 0.000 2.431 228 Q HA 0.269 4.628 4.340 0.032 0.000 0.249 228 Q C -0.569 175.346 176.000 -0.142 0.000 1.025 228 Q CA -0.412 55.394 55.803 0.005 0.000 0.835 228 Q CB 1.122 29.935 28.738 0.126 0.000 1.207 228 Q HN 0.565 nan 8.270 nan 0.000 0.490 229 I N 2.176 122.678 120.570 -0.113 0.000 2.396 229 I HA 0.126 4.315 4.170 0.032 0.000 0.292 229 I C 0.335 176.388 176.117 -0.107 0.000 0.999 229 I CA -0.269 60.886 61.300 -0.241 0.000 1.310 229 I CB 0.549 38.460 38.000 -0.149 0.000 1.404 229 I HN 0.519 nan 8.210 nan 0.000 0.496 230 F N 4.627 124.186 119.950 -0.650 0.000 2.453 230 F HA 0.182 4.728 4.527 0.032 0.000 0.284 230 F C 0.350 175.849 175.800 -0.502 0.000 1.065 230 F CA -0.503 56.753 58.000 -1.239 0.000 1.411 230 F CB -0.421 37.377 39.000 -2.002 0.000 1.131 230 F HN 0.474 nan 8.300 nan 0.000 0.582 231 Y N -2.786 117.455 120.300 -0.098 0.000 2.741 231 Y HA 0.511 5.080 4.550 0.032 0.000 0.339 231 Y C -0.617 175.329 175.900 0.076 0.000 1.226 231 Y CA -1.695 56.404 58.100 -0.002 0.000 1.072 231 Y CB 1.090 39.549 38.460 -0.003 0.000 1.331 231 Y HN -0.112 nan 8.280 nan 0.000 0.453 232 T N -0.096 114.682 114.554 0.373 0.000 2.901 232 T HA 0.817 5.186 4.350 0.032 0.000 0.293 232 T C -2.012 172.914 174.700 0.376 0.000 1.084 232 T CA -0.663 61.626 62.100 0.313 0.000 1.008 232 T CB 1.743 70.683 68.868 0.120 0.000 1.170 232 T HN 0.906 nan 8.240 nan 0.000 0.509 233 V N 3.105 123.236 119.914 0.363 0.000 2.577 233 V HA 0.714 4.854 4.120 0.032 0.000 0.303 233 V C -0.082 176.122 176.094 0.183 0.000 1.042 233 V CA -0.775 61.693 62.300 0.280 0.000 0.872 233 V CB 1.799 33.838 31.823 0.360 0.000 0.998 233 V HN 1.188 nan 8.190 nan 0.000 0.423 234 S N 3.521 119.296 115.700 0.126 0.000 2.503 234 S HA 0.894 5.383 4.470 0.032 0.000 0.301 234 S C -0.349 174.296 174.600 0.075 0.000 1.087 234 S CA -0.413 57.841 58.200 0.089 0.000 1.042 234 S CB 2.030 65.272 63.200 0.070 0.000 1.043 234 S HN 1.307 nan 8.310 nan 0.000 0.489 235 A N 2.512 125.368 122.820 0.060 0.000 2.249 235 A HA 0.515 4.854 4.320 0.032 0.000 0.314 235 A C -0.137 177.468 177.584 0.035 0.000 1.290 235 A CA -0.689 51.377 52.037 0.048 0.000 0.893 235 A CB -0.007 19.019 19.000 0.042 0.000 1.165 235 A HN 0.864 nan 8.150 nan 0.000 0.530 236 D N 1.606 122.027 120.400 0.034 0.000 2.571 236 D HA 0.047 4.706 4.640 0.032 0.000 0.231 236 D C 0.123 176.438 176.300 0.025 0.000 1.133 236 D CA 0.970 54.989 54.000 0.031 0.000 0.862 236 D CB 0.516 41.334 40.800 0.029 0.000 1.179 236 D HN 0.456 nan 8.370 nan 0.000 0.474 237 L N 5.038 126.278 121.223 0.029 0.000 2.319 237 L HA 0.253 4.612 4.340 0.032 0.000 0.280 237 L C -1.609 175.280 176.870 0.032 0.000 1.099 237 L CA -1.569 53.289 54.840 0.030 0.000 0.828 237 L CB 0.559 42.641 42.059 0.039 0.000 1.150 237 L HN 0.211 nan 8.230 nan 0.000 0.442 238 P HA 0.127 nan 4.420 nan 0.000 0.279 238 P C -0.017 177.313 177.300 0.050 0.000 1.239 238 P CA -0.682 62.440 63.100 0.037 0.000 0.789 238 P CB 1.521 33.240 31.700 0.032 0.000 0.933 239 K N 2.831 123.260 120.400 0.048 0.000 2.103 239 K HA -0.081 4.258 4.320 0.032 0.000 0.207 239 K C 0.382 177.020 176.600 0.062 0.000 1.048 239 K CA 1.532 57.849 56.287 0.050 0.000 0.930 239 K CB 0.021 32.547 32.500 0.043 0.000 0.716 239 K HN 0.418 nan 8.250 nan 0.000 0.444 240 N N -1.556 117.189 118.700 0.074 0.000 2.357 240 N HA 0.205 4.964 4.740 0.032 0.000 0.284 240 N C -2.500 173.092 175.510 0.136 0.000 1.236 240 N CA -1.828 51.280 53.050 0.097 0.000 0.774 240 N CB 1.906 40.444 38.487 0.085 0.000 1.534 240 N HN -0.269 nan 8.380 nan 0.000 0.478 241 P HA -0.187 nan 4.420 nan 0.000 0.216 241 P C 1.275 178.839 177.300 0.440 0.000 1.154 241 P CA 1.858 65.161 63.100 0.339 0.000 0.865 241 P CB 0.176 32.120 31.700 0.407 0.000 0.789 242 S N -0.027 115.872 115.700 0.331 0.000 2.380 242 S HA -0.244 4.245 4.470 0.032 0.000 0.229 242 S C 1.514 176.258 174.600 0.240 0.000 1.043 242 S CA 1.813 60.201 58.200 0.314 0.000 1.038 242 S CB -1.707 61.592 63.200 0.165 0.000 0.872 242 S HN 0.173 nan 8.310 nan 0.000 0.456 243 D N 1.681 122.166 120.400 0.142 0.000 2.357 243 D HA -0.032 4.627 4.640 0.032 0.000 0.216 243 D C 1.682 178.000 176.300 0.031 0.000 0.973 243 D CA 0.780 54.826 54.000 0.077 0.000 0.912 243 D CB -0.317 40.516 40.800 0.055 0.000 0.900 243 D HN 0.451 nan 8.370 nan 0.000 0.501 244 L N -1.038 120.175 121.223 -0.017 0.000 2.185 244 L HA 0.086 4.445 4.340 0.032 0.000 0.198 244 L C 0.765 177.510 176.870 -0.209 0.000 1.079 244 L CA 0.132 54.843 54.840 -0.216 0.000 0.780 244 L CB -0.290 41.458 42.059 -0.518 0.000 0.955 244 L HN -0.138 nan 8.230 nan 0.000 0.462 245 F N 0.359 120.337 119.950 0.047 0.000 2.435 245 F HA 0.145 4.691 4.527 0.032 0.000 0.316 245 F C 0.660 176.483 175.800 0.039 0.000 1.220 245 F CA -0.696 57.330 58.000 0.043 0.000 1.241 245 F CB 0.015 39.044 39.000 0.047 0.000 1.234 245 F HN -0.071 nan 8.300 nan 0.000 0.569 246 D N -0.463 120.087 120.400 0.249 0.000 2.451 246 D HA 0.116 4.775 4.640 0.032 0.000 0.259 246 D C 0.656 177.035 176.300 0.132 0.000 1.201 246 D CA -0.226 53.861 54.000 0.145 0.000 1.028 246 D CB 0.712 41.575 40.800 0.104 0.000 1.095 246 D HN 0.402 nan 8.370 nan 0.000 0.539 247 D N -0.846 119.606 120.400 0.087 0.000 2.162 247 D HA -0.115 4.545 4.640 0.032 0.000 0.203 247 D C 1.892 178.222 176.300 0.050 0.000 0.967 247 D CA 0.975 55.014 54.000 0.065 0.000 0.840 247 D CB -0.238 40.591 40.800 0.050 0.000 0.972 247 D HN 0.413 nan 8.370 nan 0.000 0.482 248 S N 0.268 115.997 115.700 0.049 0.000 2.442 248 S HA -0.063 4.426 4.470 0.032 0.000 0.236 248 S C 1.166 175.785 174.600 0.031 0.000 1.007 248 S CA 0.149 58.371 58.200 0.036 0.000 0.965 248 S CB -0.394 62.827 63.200 0.036 0.000 0.773 248 S HN -0.056 nan 8.310 nan 0.000 0.504 249 V N 3.195 123.135 119.914 0.042 0.000 2.530 249 V HA 0.491 4.631 4.120 0.032 0.000 0.282 249 V C 0.748 176.821 176.094 -0.034 0.000 1.048 249 V CA -0.106 62.203 62.300 0.015 0.000 0.997 249 V CB 0.780 32.640 31.823 0.061 0.000 0.987 249 V HN 0.637 nan 8.190 nan 0.000 0.477 250 T N 1.094 115.618 114.554 -0.050 0.000 2.927 250 T HA 0.457 4.827 4.350 0.032 0.000 0.286 250 T C 0.606 175.268 174.700 -0.062 0.000 1.040 250 T CA -0.494 61.586 62.100 -0.035 0.000 1.010 250 T CB 1.238 70.111 68.868 0.008 0.000 1.177 250 T HN 0.321 nan 8.240 nan 0.000 0.546 251 F N 1.578 121.442 119.950 -0.143 0.000 2.269 251 F HA -0.016 4.530 4.527 0.032 0.000 0.301 251 F C 1.858 177.604 175.800 -0.091 0.000 1.082 251 F CA 1.398 59.313 58.000 -0.141 0.000 1.360 251 F CB -0.425 38.519 39.000 -0.094 0.000 1.041 251 F HN 0.551 nan 8.300 nan 0.000 0.512 252 N N 0.051 118.700 118.700 -0.084 0.000 2.457 252 N HA -0.123 4.636 4.740 0.032 0.000 0.180 252 N C 1.079 176.493 175.510 -0.159 0.000 1.050 252 N CA 0.974 53.942 53.050 -0.136 0.000 0.906 252 N CB -0.326 38.155 38.487 -0.010 0.000 0.968 252 N HN 0.406 nan 8.380 nan 0.000 0.445 253 D N 0.981 121.294 120.400 -0.145 0.000 2.162 253 D HA 0.046 4.705 4.640 0.032 0.000 0.203 253 D C 2.166 178.381 176.300 -0.142 0.000 0.967 253 D CA 0.417 54.353 54.000 -0.107 0.000 0.840 253 D CB 0.279 41.037 40.800 -0.070 0.000 0.972 253 D HN 0.240 nan 8.370 nan 0.000 0.482 254 L N 0.522 121.604 121.223 -0.235 0.000 2.068 254 L HA 0.014 4.373 4.340 0.032 0.000 0.204 254 L C 2.384 179.071 176.870 -0.305 0.000 1.076 254 L CA 0.676 55.374 54.840 -0.237 0.000 0.753 254 L CB -0.414 41.465 42.059 -0.299 0.000 0.910 254 L HN -0.159 nan 8.230 nan 0.000 0.439 255 K N -0.023 120.055 120.400 -0.537 0.000 2.519 255 K HA -0.181 4.159 4.320 0.032 0.000 0.196 255 K C 2.064 178.524 176.600 -0.235 0.000 1.041 255 K CA 0.790 56.786 56.287 -0.485 0.000 0.954 255 K CB 0.194 32.274 32.500 -0.701 0.000 0.774 255 K HN 0.268 nan 8.250 nan 0.000 0.480 256 Q N 0.518 120.207 119.800 -0.185 0.000 2.178 256 Q HA -0.017 4.342 4.340 0.032 0.000 0.195 256 Q C 1.576 177.530 176.000 -0.077 0.000 0.960 256 Q CA 0.907 56.647 55.803 -0.105 0.000 0.843 256 Q CB 0.247 28.934 28.738 -0.084 0.000 0.927 256 Q HN 0.127 nan 8.270 nan 0.000 0.487 257 K N -0.552 119.804 120.400 -0.073 0.000 2.211 257 K HA -0.104 4.235 4.320 0.032 0.000 0.204 257 K C 1.290 177.863 176.600 -0.045 0.000 1.047 257 K CA 1.378 57.638 56.287 -0.045 0.000 0.935 257 K CB 0.033 32.516 32.500 -0.029 0.000 0.728 257 K HN 0.422 nan 8.250 nan 0.000 0.452 258 G N -0.314 108.449 108.800 -0.062 0.000 3.288 258 G HA2 -0.119 3.860 3.960 0.032 0.000 0.219 258 G HA3 -0.119 3.860 3.960 0.032 0.000 0.219 258 G C -0.267 174.599 174.900 -0.056 0.000 0.944 258 G CA -0.422 44.648 45.100 -0.051 0.000 0.854 258 G HN 0.023 nan 8.290 nan 0.000 0.632 259 V N 3.387 123.249 119.914 -0.087 0.000 2.377 259 V HA 0.500 4.640 4.120 0.032 0.000 0.254 259 V C 0.842 176.889 176.094 -0.078 0.000 1.060 259 V CA 1.033 63.283 62.300 -0.083 0.000 1.068 259 V CB -0.098 31.646 31.823 -0.131 0.000 1.113 259 V HN 0.794 nan 8.190 nan 0.000 0.484 260 S N 3.397 119.091 115.700 -0.011 0.000 2.851 260 S HA 0.428 4.918 4.470 0.032 0.000 0.313 260 S C 0.728 175.375 174.600 0.078 0.000 1.163 260 S CA -0.884 57.338 58.200 0.037 0.000 0.850 260 S CB 1.310 64.521 63.200 0.017 0.000 1.245 260 S HN 0.385 nan 8.310 nan 0.000 0.558 261 N N 0.635 119.396 118.700 0.102 0.000 2.381 261 N HA -0.030 4.729 4.740 0.032 0.000 0.182 261 N C 0.777 176.339 175.510 0.087 0.000 1.025 261 N CA 1.078 54.209 53.050 0.135 0.000 0.888 261 N CB -0.227 38.332 38.487 0.121 0.000 0.965 261 N HN 0.567 nan 8.380 nan 0.000 0.438 262 E N 0.164 120.392 120.200 0.045 0.000 2.340 262 E HA 0.183 4.552 4.350 0.032 0.000 0.194 262 E C 0.309 176.908 176.600 -0.003 0.000 0.996 262 E CA 0.184 56.598 56.400 0.024 0.000 0.869 262 E CB 0.345 30.057 29.700 0.019 0.000 0.835 262 E HN 0.220 nan 8.360 nan 0.000 0.493 263 A N 1.160 123.971 122.820 -0.016 0.000 3.253 263 A HA 0.385 4.724 4.320 0.032 0.000 0.290 263 A C -2.608 174.943 177.584 -0.055 0.000 0.950 263 A CA -1.411 50.606 52.037 -0.034 0.000 0.986 263 A CB 0.002 18.987 19.000 -0.024 0.000 1.104 263 A HN -0.101 nan 8.150 nan 0.000 0.481 264 P HA 0.085 nan 4.420 nan 0.000 0.261 264 P C -2.468 174.807 177.300 -0.042 0.000 1.173 264 P CA -0.197 62.782 63.100 -0.203 0.000 0.760 264 P CB 0.276 31.411 31.700 -0.942 0.000 0.783 265 P HA 0.316 nan 4.420 nan 0.000 0.276 265 P C -0.976 176.384 177.300 0.101 0.000 1.252 265 P CA 0.043 63.192 63.100 0.081 0.000 0.802 265 P CB 0.649 32.437 31.700 0.147 0.000 1.035 266 L N -1.929 119.308 121.223 0.024 0.000 2.892 266 L HA 0.666 5.025 4.340 0.032 0.000 0.269 266 L C -0.626 176.206 176.870 -0.064 0.000 1.058 266 L CA -0.968 53.854 54.840 -0.030 0.000 0.923 266 L CB 1.084 43.013 42.059 -0.215 0.000 1.518 266 L HN 0.333 nan 8.230 nan 0.000 0.402 267 M N 0.874 120.427 119.600 -0.079 0.000 2.457 267 M HA 0.664 5.163 4.480 0.032 0.000 0.300 267 M C -1.449 174.784 176.300 -0.111 0.000 1.141 267 M CA -0.887 54.346 55.300 -0.110 0.000 0.901 267 M CB 2.348 34.890 32.600 -0.097 0.000 1.687 267 M HN 0.470 nan 8.290 nan 0.000 0.449 268 V N 4.318 124.132 119.914 -0.167 0.000 2.450 268 V HA 0.046 4.186 4.120 0.032 0.000 0.281 268 V C 1.151 177.206 176.094 -0.065 0.000 1.019 268 V CA 0.702 62.912 62.300 -0.150 0.000 1.062 268 V CB 0.292 31.925 31.823 -0.317 0.000 0.979 268 V HN 1.036 nan 8.190 nan 0.000 0.477 269 S N 3.058 118.752 115.700 -0.011 0.000 2.483 269 S HA 0.186 4.675 4.470 0.032 0.000 0.221 269 S C 0.639 175.260 174.600 0.035 0.000 1.030 269 S CA -0.210 57.997 58.200 0.012 0.000 0.925 269 S CB 0.230 63.439 63.200 0.015 0.000 0.795 269 S HN 0.700 nan 8.310 nan 0.000 0.511 270 N N 0.333 119.061 118.700 0.047 0.000 2.277 270 N HA 0.553 5.312 4.740 0.032 0.000 0.286 270 N C -2.072 173.469 175.510 0.052 0.000 1.140 270 N CA -0.337 52.746 53.050 0.054 0.000 0.799 270 N CB 2.682 41.192 38.487 0.037 0.000 1.596 270 N HN 0.027 nan 8.380 nan 0.000 0.473 271 V N 0.954 120.883 119.914 0.024 0.000 2.532 271 V HA 0.509 4.648 4.120 0.032 0.000 0.294 271 V C -0.292 175.631 176.094 -0.286 0.000 1.036 271 V CA -0.930 61.293 62.300 -0.128 0.000 0.876 271 V CB 1.404 33.128 31.823 -0.166 0.000 1.012 271 V HN 0.817 nan 8.190 nan 0.000 0.432 272 A N 4.638 127.258 122.820 -0.333 0.000 2.327 272 A HA 0.833 5.172 4.320 0.032 0.000 0.283 272 A C -1.189 176.005 177.584 -0.650 0.000 1.127 272 A CA -0.105 51.726 52.037 -0.343 0.000 0.810 272 A CB 0.377 19.233 19.000 -0.240 0.000 1.066 272 A HN 0.735 nan 8.150 nan 0.000 0.492 273 Y N 0.718 120.732 120.300 -0.477 0.000 2.409 273 Y HA 0.639 5.208 4.550 0.032 0.000 0.343 273 Y C 0.971 176.207 175.900 -1.105 0.000 0.973 273 Y CA 0.647 58.343 58.100 -0.674 0.000 1.064 273 Y CB 2.516 40.473 38.460 -0.839 0.000 1.207 273 Y HN 1.189 nan 8.280 nan 0.000 0.452 274 G N 2.173 110.357 108.800 -1.027 0.000 2.451 274 G HA2 0.353 4.332 3.960 0.032 0.000 0.083 274 G HA3 0.353 4.332 3.960 0.032 0.000 0.083 274 G C -1.414 172.954 174.900 -0.886 0.000 1.107 274 G CA -0.707 43.152 45.100 -2.069 0.000 1.117 274 G HN 0.698 nan 8.290 nan 0.000 0.454 275 R N -1.399 118.750 120.500 -0.586 0.000 2.728 275 R HA 0.717 5.077 4.340 0.032 0.000 0.274 275 R C -1.758 174.465 176.300 -0.128 0.000 1.030 275 R CA -0.780 55.207 56.100 -0.188 0.000 0.876 275 R CB 1.295 31.590 30.300 -0.007 0.000 1.259 275 R HN 0.525 nan 8.270 nan 0.000 0.468 276 T N 1.583 116.098 114.554 -0.066 0.000 2.847 276 T HA 0.476 4.846 4.350 0.032 0.000 0.291 276 T C -0.153 174.464 174.700 -0.140 0.000 0.998 276 T CA -0.662 61.353 62.100 -0.141 0.000 0.967 276 T CB 0.768 69.532 68.868 -0.174 0.000 0.954 276 T HN 0.352 nan 8.240 nan 0.000 0.441 277 I N 3.329 123.807 120.570 -0.154 0.000 2.365 277 I HA 0.364 4.553 4.170 0.032 0.000 0.291 277 I C -0.825 175.182 176.117 -0.183 0.000 1.004 277 I CA -0.781 60.470 61.300 -0.082 0.000 1.311 277 I CB 0.754 38.705 38.000 -0.082 0.000 1.401 277 I HN 0.593 nan 8.210 nan 0.000 0.491 278 Y N 4.926 125.256 120.300 0.051 0.000 2.328 278 Y HA 0.480 5.049 4.550 0.032 0.000 0.336 278 Y C -0.152 175.772 175.900 0.039 0.000 0.960 278 Y CA -0.762 57.366 58.100 0.047 0.000 1.134 278 Y CB 1.914 40.382 38.460 0.013 0.000 1.166 278 Y HN 0.191 nan 8.280 nan 0.000 0.464 279 V N 4.410 124.441 119.914 0.194 0.000 2.513 279 V HA 0.436 4.576 4.120 0.032 0.000 0.299 279 V C -0.487 175.676 176.094 0.114 0.000 1.035 279 V CA -1.268 61.112 62.300 0.133 0.000 0.889 279 V CB 1.788 33.694 31.823 0.139 0.000 0.988 279 V HN 0.611 nan 8.190 nan 0.000 0.440 280 K N 4.103 124.556 120.400 0.088 0.000 2.292 280 K HA 0.711 5.050 4.320 0.032 0.000 0.257 280 K C -1.880 174.743 176.600 0.039 0.000 0.940 280 K CA -0.729 55.575 56.287 0.028 0.000 0.811 280 K CB 1.543 34.038 32.500 -0.008 0.000 1.120 280 K HN 0.520 nan 8.250 nan 0.000 0.428 281 L N 4.587 125.745 121.223 -0.109 0.000 2.316 281 L HA 0.354 4.713 4.340 0.032 0.000 0.280 281 L C -0.776 175.903 176.870 -0.318 0.000 1.006 281 L CA -0.263 54.399 54.840 -0.296 0.000 0.836 281 L CB 1.564 43.031 42.059 -0.986 0.000 1.221 281 L HN 0.656 nan 8.230 nan 0.000 0.418 282 E N 1.053 121.185 120.200 -0.113 0.000 2.248 282 E HA 0.802 5.172 4.350 0.032 0.000 0.267 282 E C -0.872 175.808 176.600 0.134 0.000 0.877 282 E CA -0.859 55.566 56.400 0.042 0.000 0.759 282 E CB 2.567 32.241 29.700 -0.042 0.000 1.182 282 E HN 0.277 nan 8.360 nan 0.000 0.418 283 T N 0.205 114.883 114.554 0.207 0.000 2.864 283 T HA 0.354 4.723 4.350 0.032 0.000 0.299 283 T C 0.293 175.019 174.700 0.042 0.000 1.166 283 T CA -0.023 62.150 62.100 0.122 0.000 1.007 283 T CB 1.745 70.696 68.868 0.138 0.000 1.219 283 T HN 0.619 nan 8.240 nan 0.000 0.506 284 T N -0.428 114.132 114.554 0.010 0.000 3.014 284 T HA 0.254 4.623 4.350 0.032 0.000 0.250 284 T C 1.201 175.891 174.700 -0.016 0.000 1.060 284 T CA 0.194 62.291 62.100 -0.004 0.000 1.040 284 T CB -0.050 68.815 68.868 -0.006 0.000 0.971 284 T HN 0.564 nan 8.240 nan 0.000 0.497 285 S N 1.343 117.026 115.700 -0.028 0.000 2.546 285 S HA 0.100 4.590 4.470 0.032 0.000 0.290 285 S C 1.068 175.630 174.600 -0.063 0.000 1.290 285 S CA -0.335 57.835 58.200 -0.050 0.000 1.069 285 S CB 0.315 63.471 63.200 -0.074 0.000 0.846 285 S HN 0.321 nan 8.310 nan 0.000 0.495 286 S N 3.321 118.984 115.700 -0.061 0.000 2.605 286 S HA 0.153 4.643 4.470 0.032 0.000 0.217 286 S C 0.741 175.286 174.600 -0.092 0.000 0.958 286 S CA -0.122 58.038 58.200 -0.067 0.000 0.919 286 S CB -0.166 62.998 63.200 -0.061 0.000 0.780 286 S HN 0.804 nan 8.310 nan 0.000 0.507 287 S N 1.863 117.501 115.700 -0.103 0.000 2.569 287 S HA 0.012 4.501 4.470 0.032 0.000 0.274 287 S C 1.245 175.778 174.600 -0.112 0.000 1.353 287 S CA -0.040 58.090 58.200 -0.116 0.000 1.023 287 S CB 0.485 63.620 63.200 -0.109 0.000 0.876 287 S HN 0.604 nan 8.310 nan 0.000 0.540 288 K N 0.960 121.298 120.400 -0.103 0.000 2.393 288 K HA 0.183 4.522 4.320 0.032 0.000 0.193 288 K C -0.171 176.390 176.600 -0.064 0.000 1.026 288 K CA 0.444 56.686 56.287 -0.075 0.000 1.064 288 K CB 0.047 32.508 32.500 -0.065 0.000 0.833 288 K HN 0.380 nan 8.250 nan 0.000 0.521 289 D N 1.062 121.421 120.400 -0.069 0.000 2.342 289 D HA 0.038 4.697 4.640 0.032 0.000 0.221 289 D C 1.371 177.565 176.300 -0.177 0.000 1.101 289 D CA -0.054 53.921 54.000 -0.042 0.000 0.837 289 D CB 0.623 41.479 40.800 0.094 0.000 0.938 289 D HN -0.042 nan 8.370 nan 0.000 0.508 290 V N 0.478 120.238 119.914 -0.258 0.000 2.233 290 V HA -0.318 3.821 4.120 0.032 0.000 0.247 290 V C 2.560 178.307 176.094 -0.580 0.000 1.050 290 V CA 1.802 63.791 62.300 -0.518 0.000 1.010 290 V CB -0.489 31.041 31.823 -0.488 0.000 0.637 290 V HN 0.238 nan 8.190 nan 0.000 0.444 291 Q N -0.348 119.286 119.800 -0.276 0.000 2.014 291 Q HA -0.288 4.071 4.340 0.032 0.000 0.207 291 Q C 2.305 178.259 176.000 -0.077 0.000 0.993 291 Q CA 2.459 58.214 55.803 -0.080 0.000 0.850 291 Q CB -0.445 28.299 28.738 0.010 0.000 0.916 291 Q HN 0.646 nan 8.270 nan 0.000 0.417 292 A N 0.380 123.138 122.820 -0.104 0.000 1.948 292 A HA -0.221 4.119 4.320 0.032 0.000 0.220 292 A C 2.193 179.600 177.584 -0.295 0.000 1.177 292 A CA 1.955 53.931 52.037 -0.101 0.000 0.636 292 A CB -0.988 18.002 19.000 -0.016 0.000 0.815 292 A HN 0.578 nan 8.150 nan 0.000 0.449 293 A N -1.025 121.467 122.820 -0.547 0.000 1.855 293 A HA 0.007 4.347 4.320 0.032 0.000 0.215 293 A C 2.095 179.578 177.584 -0.168 0.000 1.191 293 A CA 1.293 52.793 52.037 -0.896 0.000 0.613 293 A CB -0.818 17.631 19.000 -0.918 0.000 0.829 293 A HN 0.542 nan 8.150 nan 0.000 0.442 294 F N 0.464 120.341 119.950 -0.122 0.000 2.065 294 F HA -0.267 4.279 4.527 0.033 0.000 0.298 294 F C 2.570 178.272 175.800 -0.163 0.000 1.112 294 F CA 1.482 59.434 58.000 -0.079 0.000 1.212 294 F CB -0.166 38.819 39.000 -0.024 0.000 0.975 294 F HN 0.189 nan 8.300 nan 0.000 0.476 295 K N 0.534 120.994 120.400 0.100 0.000 2.020 295 K HA -0.230 4.109 4.320 0.032 0.000 0.212 295 K C 2.214 178.790 176.600 -0.041 0.000 1.050 295 K CA 1.385 57.686 56.287 0.024 0.000 0.929 295 K CB -0.714 31.805 32.500 0.032 0.000 0.714 295 K HN 0.239 nan 8.250 nan 0.000 0.443 296 A N 1.496 124.285 122.820 -0.052 0.000 1.986 296 A HA -0.190 4.149 4.320 0.032 0.000 0.220 296 A C 2.111 179.647 177.584 -0.079 0.000 1.171 296 A CA 1.315 53.336 52.037 -0.027 0.000 0.640 296 A CB -0.462 18.531 19.000 -0.011 0.000 0.811 296 A HN 0.185 nan 8.150 nan 0.000 0.451 297 L N -0.296 120.808 121.223 -0.198 0.000 2.023 297 L HA -0.040 4.319 4.340 0.032 0.000 0.205 297 L C 2.328 178.864 176.870 -0.558 0.000 1.073 297 L CA 1.652 56.173 54.840 -0.532 0.000 0.745 297 L CB -0.531 40.982 42.059 -0.910 0.000 0.900 297 L HN 0.455 nan 8.230 nan 0.000 0.435 298 I N -0.611 119.696 120.570 -0.439 0.000 2.127 298 I HA -0.331 3.858 4.170 0.032 0.000 0.241 298 I C 2.146 178.254 176.117 -0.015 0.000 1.075 298 I CA 1.390 62.627 61.300 -0.104 0.000 1.334 298 I CB -0.413 37.603 38.000 0.027 0.000 1.040 298 I HN 0.090 nan 8.210 nan 0.000 0.405 299 K N 0.612 120.981 120.400 -0.051 0.000 2.442 299 K HA -0.127 4.213 4.320 0.032 0.000 0.198 299 K C 0.492 177.081 176.600 -0.019 0.000 1.044 299 K CA 0.581 56.848 56.287 -0.034 0.000 0.948 299 K CB -0.427 32.055 32.500 -0.030 0.000 0.762 299 K HN 0.243 nan 8.250 nan 0.000 0.472 300 N N 0.467 119.148 118.700 -0.031 0.000 2.727 300 N HA -0.175 4.584 4.740 0.032 0.000 0.251 300 N C -0.684 174.829 175.510 0.005 0.000 1.040 300 N CA 0.966 54.007 53.050 -0.014 0.000 0.712 300 N CB -1.107 37.384 38.487 0.008 0.000 0.912 300 N HN 0.422 nan 8.380 nan 0.000 0.545 301 T N -4.013 110.550 114.554 0.016 0.000 2.810 301 T HA 0.307 4.676 4.350 0.032 0.000 0.277 301 T C 1.014 175.748 174.700 0.055 0.000 0.973 301 T CA 0.188 62.310 62.100 0.037 0.000 0.949 301 T CB 1.295 70.194 68.868 0.052 0.000 1.075 301 T HN 0.079 nan 8.240 nan 0.000 0.537 302 D N -0.717 119.718 120.400 0.058 0.000 2.194 302 D HA -0.040 4.619 4.640 0.032 0.000 0.204 302 D C 1.906 178.262 176.300 0.093 0.000 0.964 302 D CA 0.330 54.367 54.000 0.062 0.000 0.846 302 D CB -0.300 40.526 40.800 0.043 0.000 0.962 302 D HN 0.463 nan 8.370 nan 0.000 0.490 303 I N 1.310 121.949 120.570 0.114 0.000 2.399 303 I HA -0.261 3.929 4.170 0.032 0.000 0.254 303 I C 1.985 178.284 176.117 0.302 0.000 1.146 303 I CA 1.134 62.529 61.300 0.158 0.000 1.412 303 I CB -1.137 36.980 38.000 0.195 0.000 1.076 303 I HN 0.194 nan 8.210 nan 0.000 0.432 304 K N 0.869 121.473 120.400 0.341 0.000 2.280 304 K HA -0.143 4.196 4.320 0.032 0.000 0.202 304 K C 1.233 178.127 176.600 0.490 0.000 1.047 304 K CA 1.217 57.822 56.287 0.529 0.000 0.942 304 K CB -0.640 32.030 32.500 0.284 0.000 0.739 304 K HN 0.116 nan 8.250 nan 0.000 0.457 305 N N 0.709 119.564 118.700 0.258 0.000 2.295 305 N HA 0.024 4.783 4.740 0.032 0.000 0.221 305 N C -1.038 174.545 175.510 0.123 0.000 1.129 305 N CA -0.049 53.113 53.050 0.188 0.000 0.836 305 N CB 0.540 39.096 38.487 0.115 0.000 1.040 305 N HN 0.362 nan 8.380 nan 0.000 0.494 306 S N -0.055 115.704 115.700 0.099 0.000 2.465 306 S HA 0.109 4.598 4.470 0.032 0.000 0.279 306 S C 1.358 175.928 174.600 -0.050 0.000 1.201 306 S CA -0.628 57.557 58.200 -0.026 0.000 1.053 306 S CB 0.922 64.029 63.200 -0.155 0.000 0.953 306 S HN 0.090 nan 8.310 nan 0.000 0.488 307 Q N 2.835 122.614 119.800 -0.035 0.000 2.231 307 Q HA -0.332 4.027 4.340 0.032 0.000 0.217 307 Q C 1.971 177.928 176.000 -0.072 0.000 1.013 307 Q CA 2.625 58.409 55.803 -0.031 0.000 0.917 307 Q CB -0.898 27.821 28.738 -0.032 0.000 0.968 307 Q HN 1.048 nan 8.270 nan 0.000 0.414 308 Q N 0.146 119.852 119.800 -0.156 0.000 2.045 308 Q HA -0.205 4.154 4.340 0.032 0.000 0.206 308 Q C 1.725 177.625 176.000 -0.167 0.000 0.991 308 Q CA 1.875 57.552 55.803 -0.210 0.000 0.851 308 Q CB -0.617 27.902 28.738 -0.365 0.000 0.911 308 Q HN 0.442 nan 8.270 nan 0.000 0.418 309 Y N 0.722 120.889 120.300 -0.222 0.000 2.373 309 Y HA 0.028 4.598 4.550 0.033 0.000 0.293 309 Y C 1.971 177.527 175.900 -0.573 0.000 1.129 309 Y CA 0.783 58.581 58.100 -0.502 0.000 1.226 309 Y CB -0.240 37.857 38.460 -0.606 0.000 1.000 309 Y HN 0.134 nan 8.280 nan 0.000 0.549 310 K N 0.652 121.018 120.400 -0.056 0.000 2.044 310 K HA -0.196 4.143 4.320 0.032 0.000 0.210 310 K C 1.463 178.084 176.600 0.036 0.000 1.049 310 K CA 1.730 58.060 56.287 0.072 0.000 0.927 310 K CB -0.690 31.864 32.500 0.090 0.000 0.713 310 K HN 0.496 nan 8.250 nan 0.000 0.443 311 D N 0.837 121.229 120.400 -0.014 0.000 2.106 311 D HA -0.197 4.463 4.640 0.032 0.000 0.191 311 D C 2.124 178.417 176.300 -0.013 0.000 0.997 311 D CA 1.335 55.330 54.000 -0.008 0.000 0.834 311 D CB -0.391 40.394 40.800 -0.026 0.000 0.956 311 D HN 0.117 nan 8.370 nan 0.000 0.448 312 I N 0.758 121.278 120.570 -0.083 0.000 2.099 312 I HA -0.300 3.889 4.170 0.032 0.000 0.239 312 I C 2.565 178.718 176.117 0.059 0.000 1.066 312 I CA 1.321 62.566 61.300 -0.091 0.000 1.324 312 I CB -0.961 36.894 38.000 -0.241 0.000 1.037 312 I HN 0.095 nan 8.210 nan 0.000 0.401 313 Y N 0.330 120.704 120.300 0.123 0.000 2.193 313 Y HA -0.313 4.257 4.550 0.032 0.000 0.285 313 Y C 2.669 178.644 175.900 0.125 0.000 1.166 313 Y CA 1.097 59.315 58.100 0.197 0.000 1.181 313 Y CB -0.453 38.141 38.460 0.222 0.000 0.976 313 Y HN 0.267 nan 8.280 nan 0.000 0.520 314 E N 0.412 120.755 120.200 0.238 0.000 2.160 314 E HA -0.204 4.165 4.350 0.032 0.000 0.195 314 E C 0.344 176.991 176.600 0.078 0.000 0.991 314 E CA 1.119 57.602 56.400 0.138 0.000 0.810 314 E CB -0.124 29.633 29.700 0.094 0.000 0.742 314 E HN 0.480 nan 8.360 nan 0.000 0.466 315 N N -0.335 118.404 118.700 0.066 0.000 2.458 315 N HA 0.138 4.898 4.740 0.032 0.000 0.274 315 N C -1.588 173.930 175.510 0.014 0.000 1.242 315 N CA -0.138 52.927 53.050 0.024 0.000 0.904 315 N CB 1.431 39.926 38.487 0.013 0.000 1.206 315 N HN -0.163 nan 8.380 nan 0.000 0.510 316 S N -0.928 114.768 115.700 -0.007 0.000 2.568 316 S HA 0.616 5.105 4.470 0.032 0.000 0.293 316 S C -0.738 173.580 174.600 -0.469 0.000 1.089 316 S CA -0.674 57.464 58.200 -0.103 0.000 0.945 316 S CB 2.212 65.501 63.200 0.148 0.000 1.077 316 S HN 0.024 nan 8.310 nan 0.000 0.485 317 S N 0.891 116.226 115.700 -0.608 0.000 2.536 317 S HA 0.800 5.289 4.470 0.032 0.000 0.287 317 S C -1.806 172.340 174.600 -0.758 0.000 1.101 317 S CA -0.610 57.199 58.200 -0.651 0.000 0.950 317 S CB 0.375 63.418 63.200 -0.261 0.000 1.056 317 S HN 0.491 nan 8.310 nan 0.000 0.481 318 F N 1.646 121.618 119.950 0.036 0.000 2.477 318 F HA 0.428 4.974 4.527 0.032 0.000 0.335 318 F C 0.377 176.169 175.800 -0.014 0.000 1.130 318 F CA -0.758 57.257 58.000 0.025 0.000 0.948 318 F CB 2.312 41.377 39.000 0.109 0.000 1.154 318 F HN 0.275 nan 8.300 nan 0.000 0.439 319 T N 2.928 117.560 114.554 0.130 0.000 2.912 319 T HA 0.631 5.000 4.350 0.032 0.000 0.326 319 T C -0.260 174.472 174.700 0.053 0.000 1.080 319 T CA -0.539 61.596 62.100 0.059 0.000 1.000 319 T CB 0.891 69.772 68.868 0.021 0.000 1.008 319 T HN 0.696 nan 8.240 nan 0.000 0.473 320 A N 3.053 125.886 122.820 0.022 0.000 2.306 320 A HA 0.871 5.210 4.320 0.032 0.000 0.314 320 A C 0.016 177.616 177.584 0.027 0.000 1.164 320 A CA -0.686 51.353 52.037 0.004 0.000 0.822 320 A CB 0.523 19.474 19.000 -0.082 0.000 1.130 320 A HN 0.952 nan 8.150 nan 0.000 0.496 321 V N 0.718 120.673 119.914 0.069 0.000 2.851 321 V HA 0.734 4.874 4.120 0.032 0.000 0.307 321 V C -0.281 175.883 176.094 0.117 0.000 1.129 321 V CA -0.814 61.539 62.300 0.089 0.000 0.932 321 V CB 0.839 32.724 31.823 0.104 0.000 1.024 321 V HN 1.263 nan 8.190 nan 0.000 0.426 322 V N 2.553 122.520 119.914 0.088 0.000 2.509 322 V HA 0.720 4.859 4.120 0.032 0.000 0.284 322 V C -0.238 175.923 176.094 0.112 0.000 1.047 322 V CA -0.561 61.792 62.300 0.088 0.000 0.952 322 V CB 1.280 33.144 31.823 0.068 0.000 0.988 322 V HN 0.851 nan 8.190 nan 0.000 0.469 323 L N 5.334 126.628 121.223 0.119 0.000 2.406 323 L HA 0.812 5.171 4.340 0.032 0.000 0.270 323 L C 0.572 177.496 176.870 0.090 0.000 0.982 323 L CA 0.410 55.316 54.840 0.111 0.000 0.843 323 L CB 1.017 43.176 42.059 0.166 0.000 1.225 323 L HN 1.234 nan 8.230 nan 0.000 0.412 324 G N 2.583 111.454 108.800 0.117 0.000 2.250 324 G HA2 -0.003 3.977 3.960 0.032 0.000 0.196 324 G HA3 -0.003 3.977 3.960 0.032 0.000 0.196 324 G C -0.231 174.889 174.900 0.367 0.000 1.308 324 G CA -0.314 44.913 45.100 0.211 0.000 1.207 324 G HN 0.791 nan 8.290 nan 0.000 0.505 325 G N -1.385 107.592 108.800 0.296 0.000 2.562 325 G HA2 0.542 4.521 3.960 0.032 0.000 0.275 325 G HA3 0.542 4.521 3.960 0.032 0.000 0.275 325 G C 0.485 175.501 174.900 0.192 0.000 1.196 325 G CA 1.380 46.564 45.100 0.141 0.000 0.908 325 G HN 1.586 nan 8.290 nan 0.000 0.524 326 D N -1.326 119.158 120.400 0.140 0.000 2.527 326 D HA -0.214 4.445 4.640 0.032 0.000 0.160 326 D C 0.909 177.278 176.300 0.115 0.000 1.646 326 D CA 2.110 56.184 54.000 0.124 0.000 1.652 326 D CB -1.115 39.769 40.800 0.139 0.000 1.337 326 D HN 0.858 nan 8.370 nan 0.000 0.432 327 A N 0.008 122.908 122.820 0.133 0.000 2.306 327 A HA 0.545 4.884 4.320 0.032 0.000 0.330 327 A C 0.146 177.798 177.584 0.112 0.000 1.146 327 A CA -0.386 51.713 52.037 0.103 0.000 0.827 327 A CB 1.083 20.139 19.000 0.093 0.000 1.178 327 A HN 0.040 nan 8.150 nan 0.000 0.490 328 Q N 0.825 120.679 119.800 0.090 0.000 2.300 328 Q HA -0.038 4.322 4.340 0.032 0.000 0.280 328 Q C 1.155 177.210 176.000 0.093 0.000 1.033 328 Q CA 0.109 55.967 55.803 0.091 0.000 0.903 328 Q CB 0.983 29.767 28.738 0.077 0.000 1.195 328 Q HN 0.953 nan 8.270 nan 0.000 0.386 329 E N 3.431 123.678 120.200 0.078 0.000 2.086 329 E HA -0.275 4.094 4.350 0.032 0.000 0.205 329 E C -0.010 176.608 176.600 0.031 0.000 1.027 329 E CA 1.761 58.177 56.400 0.025 0.000 0.830 329 E CB 0.002 29.684 29.700 -0.031 0.000 0.751 329 E HN 0.683 nan 8.360 nan 0.000 0.456 330 H N 0.077 119.159 119.070 0.020 0.000 2.539 330 H HA 0.216 4.792 4.556 0.032 0.000 0.293 330 H C -0.245 175.093 175.328 0.017 0.000 1.156 330 H CA -0.413 55.643 56.048 0.013 0.000 1.012 330 H CB -0.279 29.486 29.762 0.006 0.000 1.600 330 H HN 0.035 nan 8.280 nan 0.000 0.538 331 N N 2.228 121.015 118.700 0.144 0.000 2.555 331 N HA 0.007 4.766 4.740 0.032 0.000 0.244 331 N C -0.732 174.820 175.510 0.070 0.000 1.114 331 N CA -0.051 53.051 53.050 0.087 0.000 0.963 331 N CB 0.379 38.908 38.487 0.071 0.000 1.276 331 N HN 0.406 nan 8.380 nan 0.000 0.510 332 K N 2.470 122.900 120.400 0.049 0.000 2.203 332 K HA 0.464 4.803 4.320 0.032 0.000 0.251 332 K C -1.403 175.203 176.600 0.009 0.000 0.944 332 K CA -0.612 55.694 56.287 0.031 0.000 0.829 332 K CB 1.550 34.062 32.500 0.019 0.000 1.125 332 K HN 0.042 nan 8.250 nan 0.000 0.430 333 V N 3.701 123.619 119.914 0.005 0.000 2.612 333 V HA 0.340 4.479 4.120 0.032 0.000 0.301 333 V C -1.226 174.871 176.094 0.005 0.000 1.059 333 V CA -0.896 61.402 62.300 -0.004 0.000 0.886 333 V CB 1.837 33.648 31.823 -0.020 0.000 1.007 333 V HN 0.569 nan 8.190 nan 0.000 0.426 334 V N 4.066 123.985 119.914 0.008 0.000 2.483 334 V HA 0.821 4.960 4.120 0.032 0.000 0.297 334 V C -0.067 176.044 176.094 0.028 0.000 1.027 334 V CA -0.119 62.192 62.300 0.018 0.000 0.855 334 V CB 1.932 33.754 31.823 -0.001 0.000 0.995 334 V HN 0.981 nan 8.190 nan 0.000 0.424 335 T N 2.902 117.498 114.554 0.070 0.000 2.787 335 T HA 0.386 4.756 4.350 0.032 0.000 0.297 335 T C 0.407 175.197 174.700 0.150 0.000 1.221 335 T CA -0.775 61.380 62.100 0.090 0.000 1.006 335 T CB 2.587 71.512 68.868 0.094 0.000 1.328 335 T HN 0.498 nan 8.240 nan 0.000 0.509 336 K N 0.038 120.521 120.400 0.139 0.000 2.367 336 K HA 0.115 4.455 4.320 0.032 0.000 0.194 336 K C -0.008 176.837 176.600 0.408 0.000 1.027 336 K CA 0.081 56.462 56.287 0.156 0.000 1.075 336 K CB 0.390 32.935 32.500 0.075 0.000 0.845 336 K HN 0.397 nan 8.250 nan 0.000 0.529 337 D N 0.136 120.717 120.400 0.302 0.000 2.396 337 D HA -0.014 4.645 4.640 0.032 0.000 0.225 337 D C 0.217 176.620 176.300 0.173 0.000 1.121 337 D CA -0.373 53.753 54.000 0.210 0.000 0.853 337 D CB 0.466 41.326 40.800 0.100 0.000 1.043 337 D HN -0.036 nan 8.370 nan 0.000 0.500 338 F N 3.073 122.939 119.950 -0.140 0.000 2.365 338 F HA -0.106 4.440 4.527 0.032 0.000 0.300 338 F C 1.536 177.189 175.800 -0.245 0.000 1.090 338 F CA 0.876 58.609 58.000 -0.444 0.000 1.408 338 F CB 0.370 38.856 39.000 -0.856 0.000 1.060 338 F HN 0.325 nan 8.300 nan 0.000 0.534 339 D N 0.440 120.804 120.400 -0.060 0.000 2.117 339 D HA -0.175 4.484 4.640 0.032 0.000 0.197 339 D C 2.109 178.309 176.300 -0.166 0.000 0.987 339 D CA 1.225 55.169 54.000 -0.092 0.000 0.829 339 D CB -0.251 40.532 40.800 -0.030 0.000 0.961 339 D HN 0.372 nan 8.370 nan 0.000 0.460 340 E N 0.094 120.216 120.200 -0.129 0.000 2.209 340 E HA -0.146 4.223 4.350 0.032 0.000 0.196 340 E C 2.005 178.479 176.600 -0.211 0.000 0.993 340 E CA 0.493 56.820 56.400 -0.121 0.000 0.819 340 E CB 0.111 29.777 29.700 -0.057 0.000 0.745 340 E HN 0.387 nan 8.360 nan 0.000 0.477 341 I N 0.357 120.697 120.570 -0.383 0.000 2.716 341 I HA -0.111 4.079 4.170 0.032 0.000 0.259 341 I C 2.275 178.073 176.117 -0.531 0.000 1.172 341 I CA 0.632 61.609 61.300 -0.539 0.000 1.478 341 I CB -0.604 36.787 38.000 -1.016 0.000 1.104 341 I HN 0.041 nan 8.210 nan 0.000 0.439 342 R N 1.001 121.211 120.500 -0.482 0.000 2.075 342 R HA -0.168 4.191 4.340 0.032 0.000 0.232 342 R C 2.251 178.420 176.300 -0.219 0.000 1.126 342 R CA 1.186 57.100 56.100 -0.311 0.000 0.963 342 R CB -0.152 30.038 30.300 -0.182 0.000 0.858 342 R HN 0.280 nan 8.270 nan 0.000 0.435 343 K N 0.838 121.129 120.400 -0.181 0.000 2.002 343 K HA -0.123 4.216 4.320 0.032 0.000 0.209 343 K C 1.906 178.424 176.600 -0.137 0.000 1.048 343 K CA 1.446 57.656 56.287 -0.129 0.000 0.930 343 K CB -0.083 32.359 32.500 -0.098 0.000 0.714 343 K HN -0.056 nan 8.250 nan 0.000 0.438 344 V N 1.465 121.285 119.914 -0.157 0.000 2.439 344 V HA -0.285 3.854 4.120 0.032 0.000 0.253 344 V C 2.196 178.187 176.094 -0.173 0.000 1.074 344 V CA 1.848 64.062 62.300 -0.143 0.000 1.076 344 V CB -0.408 31.325 31.823 -0.150 0.000 0.664 344 V HN 0.343 nan 8.190 nan 0.000 0.461 345 I N -1.174 119.251 120.570 -0.243 0.000 2.296 345 I HA -0.121 4.068 4.170 0.032 0.000 0.242 345 I C 2.545 178.556 176.117 -0.177 0.000 1.087 345 I CA 1.167 62.289 61.300 -0.297 0.000 1.393 345 I CB -0.353 37.371 38.000 -0.459 0.000 1.093 345 I HN 0.123 nan 8.210 nan 0.000 0.421 346 K N 0.829 121.143 120.400 -0.143 0.000 2.032 346 K HA -0.246 4.093 4.320 0.032 0.000 0.209 346 K C 1.634 178.192 176.600 -0.069 0.000 1.048 346 K CA 2.102 58.335 56.287 -0.090 0.000 0.927 346 K CB -0.151 32.301 32.500 -0.080 0.000 0.712 346 K HN 0.234 nan 8.250 nan 0.000 0.441 347 D N 0.268 120.626 120.400 -0.070 0.000 2.182 347 D HA -0.125 4.534 4.640 0.032 0.000 0.201 347 D C 0.856 177.135 176.300 -0.036 0.000 0.986 347 D CA 1.005 54.975 54.000 -0.050 0.000 0.847 347 D CB -0.259 40.514 40.800 -0.046 0.000 0.942 347 D HN 0.268 nan 8.370 nan 0.000 0.467 348 N N 0.138 118.815 118.700 -0.039 0.000 2.346 348 N HA 0.185 4.944 4.740 0.032 0.000 0.225 348 N C 0.789 176.308 175.510 0.014 0.000 1.144 348 N CA -0.143 52.905 53.050 -0.003 0.000 0.837 348 N CB 0.716 39.204 38.487 0.002 0.000 1.069 348 N HN 0.044 nan 8.380 nan 0.000 0.487 349 A N 0.056 122.871 122.820 -0.009 0.000 2.119 349 A HA 0.057 4.396 4.320 0.032 0.000 0.216 349 A C 1.010 178.602 177.584 0.012 0.000 1.152 349 A CA 0.809 52.850 52.037 0.007 0.000 0.708 349 A CB 0.268 19.259 19.000 -0.015 0.000 0.805 349 A HN 0.067 nan 8.150 nan 0.000 0.460 350 T N -0.550 113.990 114.554 -0.023 0.000 2.916 350 T HA 0.592 4.962 4.350 0.032 0.000 0.292 350 T C -0.867 173.762 174.700 -0.119 0.000 1.055 350 T CA -0.336 61.711 62.100 -0.088 0.000 1.009 350 T CB 1.492 70.275 68.868 -0.141 0.000 1.118 350 T HN 0.417 nan 8.240 nan 0.000 0.497 351 F N -0.495 119.213 119.950 -0.405 0.000 2.576 351 F HA 0.834 5.380 4.527 0.032 0.000 0.313 351 F C -0.304 175.248 175.800 -0.413 0.000 1.078 351 F CA -1.074 56.523 58.000 -0.671 0.000 0.921 351 F CB 1.558 39.474 39.000 -1.805 0.000 1.232 351 F HN 0.464 nan 8.300 nan 0.000 0.459 352 S N 1.016 116.580 115.700 -0.225 0.000 2.480 352 S HA 0.304 4.793 4.470 0.032 0.000 0.286 352 S C 1.026 175.623 174.600 -0.005 0.000 1.180 352 S CA 0.076 58.208 58.200 -0.113 0.000 1.075 352 S CB 0.922 64.150 63.200 0.047 0.000 0.996 352 S HN 0.975 nan 8.310 nan 0.000 0.487 353 T N 2.378 116.908 114.554 -0.040 0.000 3.007 353 T HA 0.073 4.443 4.350 0.032 0.000 0.270 353 T C 0.999 175.734 174.700 0.059 0.000 1.107 353 T CA 0.771 62.893 62.100 0.037 0.000 1.118 353 T CB -0.184 68.677 68.868 -0.013 0.000 0.889 353 T HN 0.623 nan 8.240 nan 0.000 0.506 354 K N 1.005 121.394 120.400 -0.018 0.000 2.437 354 K HA 0.268 4.607 4.320 0.032 0.000 0.198 354 K C -0.337 176.228 176.600 -0.058 0.000 1.024 354 K CA -0.152 56.075 56.287 -0.100 0.000 1.148 354 K CB 0.052 32.343 32.500 -0.348 0.000 0.860 354 K HN 0.353 nan 8.250 nan 0.000 0.515 355 N N 1.115 119.816 118.700 0.002 0.000 2.362 355 N HA 0.259 5.018 4.740 0.032 0.000 0.299 355 N C -2.790 172.730 175.510 0.017 0.000 1.170 355 N CA -1.779 51.278 53.050 0.012 0.000 0.825 355 N CB 1.413 39.915 38.487 0.025 0.000 1.299 355 N HN -0.113 nan 8.380 nan 0.000 0.502 356 P HA 0.222 nan 4.420 nan 0.000 0.276 356 P C -1.543 175.522 177.300 -0.392 0.000 1.253 356 P CA -0.301 62.709 63.100 -0.150 0.000 0.766 356 P CB 0.576 32.215 31.700 -0.103 0.000 0.845 357 A N 4.550 127.232 122.820 -0.230 0.000 2.292 357 A HA 0.616 4.956 4.320 0.032 0.000 0.319 357 A C -0.791 176.693 177.584 -0.167 0.000 1.206 357 A CA -0.622 51.281 52.037 -0.223 0.000 0.835 357 A CB 0.448 19.435 19.000 -0.022 0.000 1.164 357 A HN 0.527 nan 8.150 nan 0.000 0.505 358 Y N 2.156 122.534 120.300 0.130 0.000 2.567 358 Y HA 0.518 5.088 4.550 0.032 0.000 0.333 358 Y C -1.932 174.036 175.900 0.114 0.000 1.106 358 Y CA -2.821 55.390 58.100 0.184 0.000 1.157 358 Y CB 1.532 40.034 38.460 0.070 0.000 1.277 358 Y HN 0.476 nan 8.280 nan 0.000 0.490 359 P HA 0.029 nan 4.420 nan 0.000 0.271 359 P C -0.133 177.064 177.300 -0.172 0.000 1.216 359 P CA 0.271 63.220 63.100 -0.251 0.000 0.776 359 P CB 1.409 33.021 31.700 -0.147 0.000 0.881 360 I N 0.425 120.836 120.570 -0.265 0.000 3.812 360 I HA 0.075 4.264 4.170 0.032 0.000 0.292 360 I C 1.263 177.301 176.117 -0.132 0.000 1.206 360 I CA 0.963 62.154 61.300 -0.182 0.000 1.370 360 I CB -0.366 37.486 38.000 -0.247 0.000 1.328 360 I HN 0.495 nan 8.210 nan 0.000 0.453 361 S N 0.127 115.737 115.700 -0.150 0.000 2.636 361 S HA 0.668 5.157 4.470 0.032 0.000 0.268 361 S C -1.300 173.279 174.600 -0.035 0.000 1.159 361 S CA -0.578 57.555 58.200 -0.113 0.000 0.815 361 S CB 2.130 65.232 63.200 -0.163 0.000 1.130 361 S HN 0.194 nan 8.310 nan 0.000 0.471 362 Y N -1.699 118.505 120.300 -0.160 0.000 2.641 362 Y HA 0.775 5.344 4.550 0.032 0.000 0.333 362 Y C -0.961 174.864 175.900 -0.125 0.000 1.174 362 Y CA -0.541 57.470 58.100 -0.148 0.000 1.057 362 Y CB 0.907 39.273 38.460 -0.156 0.000 1.322 362 Y HN 1.059 nan 8.280 nan 0.000 0.457 363 T N -0.209 114.378 114.554 0.054 0.000 2.856 363 T HA 0.814 5.183 4.350 0.032 0.000 0.283 363 T C -0.566 174.187 174.700 0.088 0.000 1.008 363 T CA -0.626 61.456 62.100 -0.030 0.000 0.997 363 T CB 1.659 70.503 68.868 -0.040 0.000 0.992 363 T HN 0.748 nan 8.240 nan 0.000 0.454 364 S N 0.827 116.534 115.700 0.011 0.000 2.747 364 S HA 0.840 5.329 4.470 0.032 0.000 0.300 364 S C -0.742 173.801 174.600 -0.096 0.000 1.121 364 S CA -0.764 57.423 58.200 -0.021 0.000 0.995 364 S CB 1.451 64.616 63.200 -0.057 0.000 1.113 364 S HN 0.766 nan 8.310 nan 0.000 0.547 365 V N 1.650 121.494 119.914 -0.117 0.000 2.612 365 V HA 0.363 4.503 4.120 0.032 0.000 0.301 365 V C -1.213 174.847 176.094 -0.056 0.000 1.059 365 V CA -0.662 61.600 62.300 -0.064 0.000 0.886 365 V CB 1.295 33.126 31.823 0.014 0.000 1.007 365 V HN 0.826 nan 8.190 nan 0.000 0.426 366 F N 4.291 124.292 119.950 0.084 0.000 2.578 366 F HA 0.114 4.660 4.527 0.032 0.000 0.381 366 F C 1.644 177.523 175.800 0.131 0.000 1.069 366 F CA 0.191 58.264 58.000 0.122 0.000 1.231 366 F CB 0.631 39.759 39.000 0.213 0.000 1.086 366 F HN 0.468 nan 8.300 nan 0.000 0.564 367 L N 3.102 124.526 121.223 0.335 0.000 2.012 367 L HA -0.260 4.099 4.340 0.032 0.000 0.210 367 L C 2.496 179.528 176.870 0.270 0.000 1.073 367 L CA 1.615 56.614 54.840 0.265 0.000 0.748 367 L CB -0.452 41.778 42.059 0.285 0.000 0.891 367 L HN 0.658 nan 8.230 nan 0.000 0.431 368 K N 0.818 121.412 120.400 0.323 0.000 1.975 368 K HA -0.250 4.090 4.320 0.032 0.000 0.225 368 K C 1.470 178.159 176.600 0.148 0.000 1.050 368 K CA 2.316 58.734 56.287 0.218 0.000 0.992 368 K CB -0.225 32.389 32.500 0.190 0.000 0.738 368 K HN 0.420 nan 8.250 nan 0.000 0.446 369 D N -0.824 119.661 120.400 0.142 0.000 2.328 369 D HA -0.066 4.593 4.640 0.032 0.000 0.221 369 D C -0.270 176.109 176.300 0.132 0.000 1.072 369 D CA 0.180 54.238 54.000 0.098 0.000 0.850 369 D CB -0.552 40.272 40.800 0.040 0.000 0.922 369 D HN 0.525 nan 8.370 nan 0.000 0.516 370 N N 0.027 118.835 118.700 0.180 0.000 2.708 370 N HA -0.189 4.570 4.740 0.032 0.000 0.251 370 N C -0.617 174.988 175.510 0.158 0.000 1.123 370 N CA 0.627 53.769 53.050 0.153 0.000 0.739 370 N CB -0.862 37.686 38.487 0.102 0.000 1.113 370 N HN 0.454 nan 8.380 nan 0.000 0.561 371 S N -0.617 115.222 115.700 0.231 0.000 2.565 371 S HA 0.476 4.965 4.470 0.032 0.000 0.274 371 S C 0.559 175.299 174.600 0.233 0.000 1.309 371 S CA -0.817 57.519 58.200 0.227 0.000 1.043 371 S CB 2.131 65.486 63.200 0.258 0.000 0.939 371 S HN 0.115 nan 8.310 nan 0.000 0.504 372 V N 2.709 122.706 119.914 0.138 0.000 2.655 372 V HA 0.404 4.543 4.120 0.032 0.000 0.300 372 V C 1.038 177.176 176.094 0.072 0.000 1.044 372 V CA -0.030 62.308 62.300 0.062 0.000 1.095 372 V CB 0.074 31.916 31.823 0.032 0.000 0.952 372 V HN 1.125 nan 8.190 nan 0.000 0.485 373 A N 4.468 127.236 122.820 -0.086 0.000 2.366 373 A HA 0.728 5.067 4.320 0.032 0.000 0.272 373 A C 0.302 177.840 177.584 -0.076 0.000 1.135 373 A CA 0.111 52.061 52.037 -0.146 0.000 0.804 373 A CB 0.402 19.125 19.000 -0.461 0.000 1.064 373 A HN 1.407 nan 8.150 nan 0.000 0.499 374 A N 2.708 125.515 122.820 -0.022 0.000 2.335 374 A HA 0.606 4.945 4.320 0.032 0.000 0.304 374 A C -0.265 177.102 177.584 -0.361 0.000 1.118 374 A CA -0.520 51.417 52.037 -0.168 0.000 0.757 374 A CB 0.818 19.730 19.000 -0.147 0.000 1.188 374 A HN 1.308 nan 8.150 nan 0.000 0.460 375 V N 2.283 122.000 119.914 -0.328 0.000 2.649 375 V HA 0.325 4.464 4.120 0.032 0.000 0.292 375 V C -0.009 175.817 176.094 -0.447 0.000 1.055 375 V CA -0.378 61.751 62.300 -0.284 0.000 1.023 375 V CB 0.584 32.314 31.823 -0.155 0.000 0.992 375 V HN 0.810 nan 8.190 nan 0.000 0.480 376 H N 3.562 122.634 119.070 0.004 0.000 2.638 376 H HA 0.446 5.021 4.556 0.032 0.000 0.317 376 H C -0.886 174.441 175.328 -0.002 0.000 1.006 376 H CA -0.588 55.464 56.048 0.006 0.000 1.222 376 H CB 1.165 30.939 29.762 0.020 0.000 1.419 376 H HN 0.660 nan 8.280 nan 0.000 0.489 377 N N 3.080 121.820 118.700 0.066 0.000 2.399 377 N HA 0.273 5.032 4.740 0.032 0.000 0.295 377 N C -0.364 175.173 175.510 0.046 0.000 1.048 377 N CA -0.500 52.572 53.050 0.037 0.000 0.886 377 N CB 3.079 41.565 38.487 -0.002 0.000 1.185 377 N HN 0.567 nan 8.380 nan 0.000 0.487 378 K N 0.651 121.075 120.400 0.040 0.000 2.550 378 K HA 0.473 4.812 4.320 0.032 0.000 0.252 378 K C -1.646 174.975 176.600 0.036 0.000 0.943 378 K CA -0.383 55.928 56.287 0.041 0.000 0.806 378 K CB 1.878 34.403 32.500 0.042 0.000 1.289 378 K HN 0.540 nan 8.250 nan 0.000 0.435 379 T N 1.474 116.057 114.554 0.049 0.000 2.700 379 T HA 0.347 4.717 4.350 0.032 0.000 0.307 379 T C -1.973 172.784 174.700 0.095 0.000 1.580 379 T CA -0.637 61.496 62.100 0.055 0.000 0.992 379 T CB 1.273 70.169 68.868 0.048 0.000 1.577 379 T HN 0.625 nan 8.240 nan 0.000 0.496 380 D N 0.311 120.762 120.400 0.086 0.000 2.374 380 D HA 0.752 5.411 4.640 0.032 0.000 0.239 380 D C -1.110 175.286 176.300 0.159 0.000 0.991 380 D CA 0.196 54.236 54.000 0.066 0.000 0.960 380 D CB 1.589 42.361 40.800 -0.046 0.000 1.284 380 D HN 0.687 nan 8.370 nan 0.000 0.512 381 Y N -2.144 118.089 120.300 -0.112 0.000 2.662 381 Y HA 0.415 4.984 4.550 0.032 0.000 0.334 381 Y C -1.349 174.425 175.900 -0.209 0.000 1.185 381 Y CA -1.409 56.621 58.100 -0.117 0.000 1.074 381 Y CB 0.506 38.946 38.460 -0.033 0.000 1.330 381 Y HN 0.303 nan 8.280 nan 0.000 0.458 382 I N 0.661 121.106 120.570 -0.208 0.000 2.301 382 I HA 0.406 4.595 4.170 0.032 0.000 0.292 382 I C -0.183 175.763 176.117 -0.285 0.000 1.046 382 I CA -0.372 60.724 61.300 -0.341 0.000 1.282 382 I CB 1.409 39.264 38.000 -0.242 0.000 1.409 382 I HN 0.666 nan 8.210 nan 0.000 0.484 383 E N 6.613 126.514 120.200 -0.499 0.000 1.814 383 E HA 0.082 4.451 4.350 0.032 0.000 0.264 383 E C -0.219 176.240 176.600 -0.235 0.000 1.179 383 E CA -0.135 55.914 56.400 -0.585 0.000 0.972 383 E CB 0.715 30.114 29.700 -0.503 0.000 1.077 383 E HN 0.770 nan 8.360 nan 0.000 0.417 384 T N 0.818 115.337 114.554 -0.058 0.000 2.744 384 T HA 0.395 4.764 4.350 0.032 0.000 0.291 384 T C 0.275 175.047 174.700 0.119 0.000 0.957 384 T CA -0.774 61.365 62.100 0.065 0.000 1.002 384 T CB 1.283 70.218 68.868 0.112 0.000 0.919 384 T HN 0.197 nan 8.240 nan 0.000 0.468 385 T N 0.427 115.014 114.554 0.056 0.000 2.940 385 T HA 0.802 5.172 4.350 0.032 0.000 0.288 385 T C -0.196 174.507 174.700 0.005 0.000 1.033 385 T CA -0.871 61.257 62.100 0.047 0.000 1.033 385 T CB 1.596 70.479 68.868 0.026 0.000 1.079 385 T HN 1.095 nan 8.240 nan 0.000 0.496 386 S N 0.117 115.807 115.700 -0.017 0.000 2.541 386 S HA 0.766 5.255 4.470 0.032 0.000 0.271 386 S C -1.015 173.533 174.600 -0.088 0.000 1.133 386 S CA -0.813 57.355 58.200 -0.054 0.000 0.876 386 S CB 1.795 64.964 63.200 -0.050 0.000 1.105 386 S HN 0.919 nan 8.310 nan 0.000 0.470 387 T N 1.712 116.190 114.554 -0.127 0.000 2.906 387 T HA 0.719 5.088 4.350 0.032 0.000 0.295 387 T C -1.079 173.438 174.700 -0.305 0.000 1.061 387 T CA -0.862 61.107 62.100 -0.218 0.000 1.000 387 T CB 1.616 70.343 68.868 -0.236 0.000 1.103 387 T HN 0.890 nan 8.240 nan 0.000 0.486 388 E N 0.997 120.958 120.200 -0.398 0.000 2.288 388 E HA 0.632 5.001 4.350 0.032 0.000 0.268 388 E C -1.759 174.574 176.600 -0.445 0.000 0.885 388 E CA -0.934 55.282 56.400 -0.308 0.000 0.767 388 E CB 1.588 31.210 29.700 -0.130 0.000 1.220 388 E HN 0.627 nan 8.360 nan 0.000 0.427 389 Y N 0.599 120.978 120.300 0.130 0.000 2.499 389 Y HA 0.486 5.055 4.550 0.032 0.000 0.347 389 Y C 0.038 176.012 175.900 0.124 0.000 0.987 389 Y CA -0.925 57.262 58.100 0.144 0.000 1.044 389 Y CB 2.738 41.333 38.460 0.226 0.000 1.245 389 Y HN 0.500 nan 8.280 nan 0.000 0.461 390 S N 1.123 116.966 115.700 0.237 0.000 2.718 390 S HA 0.459 4.948 4.470 0.032 0.000 0.300 390 S C -0.514 174.147 174.600 0.101 0.000 1.117 390 S CA -1.122 57.160 58.200 0.137 0.000 1.002 390 S CB 1.111 64.359 63.200 0.080 0.000 1.092 390 S HN 0.432 nan 8.310 nan 0.000 0.542 391 K N 0.253 120.686 120.400 0.055 0.000 2.138 391 K HA 0.589 4.928 4.320 0.032 0.000 0.251 391 K C 0.226 176.813 176.600 -0.021 0.000 1.015 391 K CA -0.319 55.971 56.287 0.005 0.000 0.917 391 K CB 0.554 33.053 32.500 -0.002 0.000 1.021 391 K HN 0.735 nan 8.250 nan 0.000 0.485 392 G N 0.499 109.257 108.800 -0.070 0.000 2.646 392 G HA2 0.370 4.349 3.960 0.032 0.000 0.291 392 G HA3 0.370 4.349 3.960 0.032 0.000 0.291 392 G C -1.842 172.968 174.900 -0.149 0.000 1.445 392 G CA -0.701 44.347 45.100 -0.087 0.000 0.814 392 G HN 0.459 nan 8.290 nan 0.000 0.495 393 K N 0.189 120.495 120.400 -0.156 0.000 2.469 393 K HA 0.600 4.940 4.320 0.032 0.000 0.254 393 K C -1.372 175.086 176.600 -0.236 0.000 0.939 393 K CA -0.899 55.263 56.287 -0.210 0.000 0.812 393 K CB 2.590 34.987 32.500 -0.171 0.000 1.301 393 K HN 0.434 nan 8.250 nan 0.000 0.433 394 I N 2.296 122.680 120.570 -0.309 0.000 2.325 394 I HA 0.156 4.345 4.170 0.032 0.000 0.291 394 I C -0.592 175.330 176.117 -0.325 0.000 1.019 394 I CA -0.676 60.428 61.300 -0.326 0.000 1.302 394 I CB 0.701 38.461 38.000 -0.400 0.000 1.401 394 I HN 0.535 nan 8.210 nan 0.000 0.485 395 N N 7.520 126.059 118.700 -0.268 0.000 2.425 395 N HA 0.528 5.287 4.740 0.032 0.000 0.268 395 N C -1.152 174.210 175.510 -0.248 0.000 0.991 395 N CA -0.566 52.338 53.050 -0.244 0.000 0.931 395 N CB 1.438 39.820 38.487 -0.174 0.000 1.130 395 N HN 0.386 nan 8.380 nan 0.000 0.493 396 L N 1.460 122.500 121.223 -0.305 0.000 2.317 396 L HA 0.526 4.886 4.340 0.032 0.000 0.281 396 L C -0.449 176.330 176.870 -0.152 0.000 1.024 396 L CA -0.628 54.044 54.840 -0.280 0.000 0.810 396 L CB 1.447 43.173 42.059 -0.555 0.000 1.240 396 L HN 0.565 nan 8.230 nan 0.000 0.427 397 D N 1.617 122.015 120.400 -0.002 0.000 2.736 397 D HA 0.162 4.821 4.640 0.032 0.000 0.243 397 D C -1.624 174.797 176.300 0.202 0.000 1.304 397 D CA -0.404 53.623 54.000 0.044 0.000 0.934 397 D CB 1.736 42.530 40.800 -0.011 0.000 1.382 397 D HN 0.477 nan 8.370 nan 0.000 0.571 398 H N 1.661 120.803 119.070 0.120 0.000 2.489 398 H HA 0.464 5.040 4.556 0.033 0.000 0.343 398 H C -0.477 174.837 175.328 -0.024 0.000 1.086 398 H CA -0.669 55.469 56.048 0.150 0.000 1.198 398 H CB 1.452 31.409 29.762 0.325 0.000 1.490 398 H HN 0.217 nan 8.280 nan 0.000 0.504 399 S N 1.970 117.831 115.700 0.268 0.000 3.053 399 S HA 0.295 4.784 4.470 0.032 0.000 0.255 399 S C 0.797 175.397 174.600 0.001 0.000 0.976 399 S CA -0.179 57.995 58.200 -0.043 0.000 1.159 399 S CB -0.090 63.072 63.200 -0.063 0.000 1.110 399 S HN 0.726 nan 8.310 nan 0.000 0.633 400 G N 1.014 109.852 108.800 0.063 0.000 2.539 400 G HA2 0.537 4.517 3.960 0.032 0.000 0.258 400 G HA3 0.537 4.517 3.960 0.032 0.000 0.258 400 G C 0.325 175.010 174.900 -0.358 0.000 1.202 400 G CA -0.339 44.613 45.100 -0.246 0.000 0.851 400 G HN 0.715 nan 8.290 nan 0.000 0.556 401 A N 1.457 124.213 122.820 -0.106 0.000 3.118 401 A HA 0.621 4.961 4.320 0.032 0.000 0.256 401 A C -0.429 177.238 177.584 0.138 0.000 1.667 401 A CA -0.394 51.652 52.037 0.016 0.000 1.338 401 A CB -1.156 17.910 19.000 0.110 0.000 1.127 401 A HN 1.111 nan 8.150 nan 0.000 0.634 402 Y N -3.660 116.706 120.300 0.110 0.000 2.779 402 Y HA 0.575 5.146 4.550 0.036 0.000 0.340 402 Y C -0.944 175.026 175.900 0.116 0.000 1.252 402 Y CA -1.729 56.407 58.100 0.060 0.000 1.072 402 Y CB 0.456 38.915 38.460 -0.001 0.000 1.343 402 Y HN -0.085 nan 8.280 nan 0.000 0.450 403 V N 1.496 121.566 119.914 0.259 0.000 2.539 403 V HA 0.906 5.045 4.120 0.032 0.000 0.292 403 V C 0.102 176.290 176.094 0.156 0.000 1.045 403 V CA 0.076 62.472 62.300 0.159 0.000 0.945 403 V CB 0.719 32.556 31.823 0.023 0.000 0.993 403 V HN 1.150 nan 8.190 nan 0.000 0.464 404 A N 4.035 126.929 122.820 0.123 0.000 2.556 404 A HA 0.850 5.190 4.320 0.032 0.000 0.294 404 A C -1.103 176.494 177.584 0.021 0.000 1.091 404 A CA -0.748 51.272 52.037 -0.028 0.000 0.704 404 A CB 2.026 20.886 19.000 -0.235 0.000 1.300 404 A HN 0.732 nan 8.150 nan 0.000 0.406 405 Q N 0.106 119.939 119.800 0.055 0.000 2.372 405 Q HA 0.600 4.959 4.340 0.032 0.000 0.273 405 Q C -1.778 174.361 176.000 0.231 0.000 1.078 405 Q CA -0.331 55.639 55.803 0.278 0.000 0.806 405 Q CB 2.438 31.512 28.738 0.561 0.000 1.332 405 Q HN 0.620 nan 8.270 nan 0.000 0.435 406 F N 0.708 120.853 119.950 0.325 0.000 2.483 406 F HA 0.378 4.926 4.527 0.035 0.000 0.329 406 F C 0.415 176.307 175.800 0.153 0.000 1.064 406 F CA -0.629 57.564 58.000 0.322 0.000 0.986 406 F CB 1.411 40.630 39.000 0.365 0.000 1.218 406 F HN 0.401 nan 8.300 nan 0.000 0.484 407 E N 1.795 122.236 120.200 0.401 0.000 2.731 407 E HA 0.402 4.771 4.350 0.032 0.000 0.248 407 E C -1.978 174.754 176.600 0.219 0.000 1.084 407 E CA -0.188 56.294 56.400 0.136 0.000 0.776 407 E CB 1.359 31.243 29.700 0.307 0.000 1.404 407 E HN 0.408 nan 8.360 nan 0.000 0.395 408 V N 2.542 122.602 119.914 0.243 0.000 2.370 408 V HA 0.817 4.956 4.120 0.032 0.000 0.283 408 V C -0.031 176.250 176.094 0.312 0.000 1.023 408 V CA -0.286 62.170 62.300 0.261 0.000 0.857 408 V CB 1.159 33.104 31.823 0.203 0.000 0.985 408 V HN 0.683 nan 8.190 nan 0.000 0.443 409 A N 4.893 127.905 122.820 0.320 0.000 2.594 409 A HA 1.047 5.386 4.320 0.032 0.000 0.291 409 A C -1.509 176.321 177.584 0.411 0.000 1.105 409 A CA -0.595 51.547 52.037 0.175 0.000 0.694 409 A CB 1.851 20.861 19.000 0.018 0.000 1.291 409 A HN 1.389 nan 8.150 nan 0.000 0.410 410 W N -0.305 120.964 121.300 -0.052 0.000 2.799 410 W HA 0.718 5.397 4.660 0.031 0.000 0.416 410 W C -1.994 174.548 176.519 0.038 0.000 1.108 410 W CA -0.524 56.834 57.345 0.022 0.000 1.169 410 W CB 0.455 29.898 29.460 -0.029 0.000 1.471 410 W HN 0.533 nan 8.180 nan 0.000 0.586 411 D N 0.497 121.016 120.400 0.199 0.000 2.419 411 D HA 0.362 5.021 4.640 0.032 0.000 0.234 411 D C -1.238 175.131 176.300 0.114 0.000 1.014 411 D CA -0.630 53.413 54.000 0.071 0.000 0.919 411 D CB 2.204 43.060 40.800 0.092 0.000 1.366 411 D HN 0.442 nan 8.370 nan 0.000 0.490 412 E N 0.614 120.811 120.200 -0.005 0.000 2.155 412 E HA 0.340 4.709 4.350 0.032 0.000 0.264 412 E C -0.850 175.673 176.600 -0.129 0.000 0.886 412 E CA -0.742 55.629 56.400 -0.049 0.000 0.752 412 E CB 2.911 32.585 29.700 -0.043 0.000 1.133 412 E HN 0.042 nan 8.360 nan 0.000 0.414 413 V N 2.977 122.767 119.914 -0.206 0.000 2.583 413 V HA 0.360 4.499 4.120 0.032 0.000 0.287 413 V C -0.701 175.217 176.094 -0.293 0.000 1.051 413 V CA 0.193 62.340 62.300 -0.255 0.000 1.010 413 V CB 1.263 32.937 31.823 -0.249 0.000 0.988 413 V HN 0.726 nan 8.190 nan 0.000 0.478 414 S N 5.230 120.722 115.700 -0.346 0.000 2.595 414 S HA 0.712 5.201 4.470 0.032 0.000 0.281 414 S C -1.575 172.769 174.600 -0.428 0.000 1.117 414 S CA -0.544 57.517 58.200 -0.231 0.000 0.873 414 S CB 1.666 64.819 63.200 -0.078 0.000 1.108 414 S HN 0.605 nan 8.310 nan 0.000 0.477 415 Y N 1.300 121.670 120.300 0.117 0.000 2.350 415 Y HA 0.391 4.961 4.550 0.032 0.000 0.338 415 Y C 0.368 176.295 175.900 0.045 0.000 0.961 415 Y CA -1.016 57.127 58.100 0.073 0.000 1.100 415 Y CB 1.216 39.719 38.460 0.071 0.000 1.179 415 Y HN 0.771 nan 8.280 nan 0.000 0.454 416 D N 1.013 121.511 120.400 0.164 0.000 2.348 416 D HA 0.093 4.752 4.640 0.032 0.000 0.272 416 D C 0.477 176.822 176.300 0.075 0.000 1.237 416 D CA -0.267 53.787 54.000 0.091 0.000 1.042 416 D CB 0.647 41.480 40.800 0.055 0.000 1.117 416 D HN 0.441 nan 8.370 nan 0.000 0.548 417 K N -0.944 119.478 120.400 0.035 0.000 2.228 417 K HA -0.023 4.316 4.320 0.032 0.000 0.202 417 K C 1.242 177.826 176.600 -0.026 0.000 1.051 417 K CA 0.759 57.050 56.287 0.006 0.000 0.960 417 K CB 0.061 32.562 32.500 0.000 0.000 0.743 417 K HN 0.371 nan 8.250 nan 0.000 0.458 418 E N 0.093 120.284 120.200 -0.015 0.000 2.489 418 E HA 0.035 4.405 4.350 0.032 0.000 0.193 418 E C 0.750 177.327 176.600 -0.038 0.000 1.057 418 E CA 0.427 56.803 56.400 -0.041 0.000 0.866 418 E CB 0.272 29.959 29.700 -0.021 0.000 0.916 418 E HN 0.393 nan 8.360 nan 0.000 0.500 419 G N 2.258 111.058 108.800 -0.001 0.000 2.256 419 G HA2 -0.225 3.754 3.960 0.032 0.000 0.272 419 G HA3 -0.225 3.754 3.960 0.032 0.000 0.272 419 G C -0.311 174.651 174.900 0.104 0.000 1.076 419 G CA -0.100 45.007 45.100 0.012 0.000 0.882 419 G HN 0.152 nan 8.290 nan 0.000 0.497 420 N N 0.284 119.081 118.700 0.161 0.000 2.405 420 N HA 0.320 5.079 4.740 0.032 0.000 0.299 420 N C -0.059 175.588 175.510 0.229 0.000 1.075 420 N CA -0.547 52.602 53.050 0.165 0.000 0.884 420 N CB 1.492 40.026 38.487 0.078 0.000 1.194 420 N HN 0.494 nan 8.380 nan 0.000 0.491 421 E N 1.172 121.489 120.200 0.196 0.000 2.366 421 E HA 0.106 4.476 4.350 0.032 0.000 0.266 421 E C -0.941 175.622 176.600 -0.061 0.000 1.015 421 E CA 0.028 56.437 56.400 0.015 0.000 0.906 421 E CB 0.596 30.331 29.700 0.059 0.000 0.979 421 E HN 0.171 nan 8.360 nan 0.000 0.443 422 V N 7.134 126.953 119.914 -0.159 0.000 2.350 422 V HA 0.224 4.363 4.120 0.032 0.000 0.285 422 V C -0.078 175.945 176.094 -0.119 0.000 1.014 422 V CA -0.602 61.638 62.300 -0.100 0.000 0.831 422 V CB 1.145 32.923 31.823 -0.074 0.000 1.000 422 V HN 0.606 nan 8.190 nan 0.000 0.433 423 L N 4.834 126.010 121.223 -0.080 0.000 2.255 423 L HA 0.435 4.795 4.340 0.032 0.000 0.289 423 L C 0.333 177.174 176.870 -0.049 0.000 1.046 423 L CA -0.016 54.783 54.840 -0.068 0.000 0.816 423 L CB 1.236 43.266 42.059 -0.048 0.000 1.197 423 L HN 0.566 nan 8.230 nan 0.000 0.427 424 T N 1.316 115.838 114.554 -0.053 0.000 2.744 424 T HA 0.213 4.582 4.350 0.032 0.000 0.291 424 T C -0.166 174.511 174.700 -0.038 0.000 0.957 424 T CA -0.411 61.662 62.100 -0.046 0.000 1.002 424 T CB 0.628 69.458 68.868 -0.063 0.000 0.919 424 T HN 0.300 nan 8.240 nan 0.000 0.468 425 H N 2.978 121.950 119.070 -0.164 0.000 2.615 425 H HA 0.510 5.085 4.556 0.031 0.000 0.363 425 H C -0.055 175.058 175.328 -0.357 0.000 1.148 425 H CA 0.069 55.975 56.048 -0.238 0.000 1.401 425 H CB 0.533 30.188 29.762 -0.179 0.000 1.461 425 H HN 0.276 nan 8.280 nan 0.000 0.588 426 K N 1.554 121.288 120.400 -1.110 0.000 2.508 426 K HA 0.393 4.732 4.320 0.032 0.000 0.260 426 K C -1.035 174.640 176.600 -1.543 0.000 0.949 426 K CA -0.733 54.803 56.287 -1.251 0.000 0.834 426 K CB 1.941 33.540 32.500 -1.501 0.000 1.365 426 K HN 0.871 nan 8.250 nan 0.000 0.437 427 T N -2.581 111.367 114.554 -1.010 0.000 2.923 427 T HA 0.441 4.810 4.350 0.032 0.000 0.311 427 T C -1.248 173.375 174.700 -0.130 0.000 1.183 427 T CA -0.819 60.942 62.100 -0.566 0.000 1.020 427 T CB 1.167 69.831 68.868 -0.340 0.000 1.165 427 T HN 0.517 nan 8.240 nan 0.000 0.482 428 W N 3.721 125.012 121.300 -0.015 0.000 2.218 428 W HA 0.355 5.034 4.660 0.031 0.000 0.326 428 W C 0.762 177.247 176.519 -0.057 0.000 1.276 428 W CA -0.347 57.047 57.345 0.081 0.000 1.210 428 W CB 0.754 30.281 29.460 0.112 0.000 1.143 428 W HN 0.890 nan 8.180 nan 0.000 0.563 429 D N 1.774 121.876 120.400 -0.496 0.000 2.317 429 D HA -0.040 4.619 4.640 0.032 0.000 0.211 429 D C 1.821 177.565 176.300 -0.926 0.000 0.966 429 D CA 1.009 54.670 54.000 -0.565 0.000 0.876 429 D CB -0.917 39.680 40.800 -0.338 0.000 0.927 429 D HN 0.555 nan 8.370 nan 0.000 0.519 430 G N -0.292 107.289 108.800 -2.032 0.000 2.920 430 G HA2 -0.112 3.867 3.960 0.032 0.000 0.208 430 G HA3 -0.112 3.867 3.960 0.032 0.000 0.208 430 G C 0.434 174.626 174.900 -1.181 0.000 1.159 430 G CA -0.450 43.467 45.100 -1.972 0.000 0.784 430 G HN 0.085 nan 8.290 nan 0.000 0.535 431 N N 0.599 118.802 118.700 -0.830 0.000 2.412 431 N HA 0.072 4.831 4.740 0.032 0.000 0.254 431 N C 0.044 175.187 175.510 -0.612 0.000 1.232 431 N CA 0.044 52.720 53.050 -0.624 0.000 0.880 431 N CB -0.181 37.805 38.487 -0.835 0.000 1.076 431 N HN 0.417 nan 8.380 nan 0.000 0.458 432 Y N -1.829 118.373 120.300 -0.164 0.000 3.589 432 Y HA -0.313 4.255 4.550 0.030 0.000 0.218 432 Y C -0.041 175.830 175.900 -0.049 0.000 1.234 432 Y CA 0.128 58.121 58.100 -0.178 0.000 1.576 432 Y CB -2.097 36.164 38.460 -0.332 0.000 1.487 432 Y HN 0.507 nan 8.280 nan 0.000 0.616 433 Q N 0.627 120.469 119.800 0.069 0.000 2.310 433 Q HA 0.252 4.611 4.340 0.032 0.000 0.270 433 Q C -0.650 175.396 176.000 0.077 0.000 1.025 433 Q CA -1.187 54.637 55.803 0.035 0.000 0.772 433 Q CB 1.468 30.148 28.738 -0.096 0.000 1.253 433 Q HN 0.094 nan 8.270 nan 0.000 0.450 434 D N 3.584 124.039 120.400 0.090 0.000 2.583 434 D HA -0.021 4.638 4.640 0.032 0.000 0.232 434 D C -0.363 175.952 176.300 0.025 0.000 1.128 434 D CA 1.001 55.049 54.000 0.080 0.000 0.859 434 D CB 0.561 41.402 40.800 0.068 0.000 1.169 434 D HN 0.132 nan 8.370 nan 0.000 0.481 435 K N 1.342 121.779 120.400 0.063 0.000 2.464 435 K HA 0.520 4.859 4.320 0.032 0.000 0.253 435 K C 0.142 176.823 176.600 0.135 0.000 0.933 435 K CA -0.708 55.587 56.287 0.014 0.000 0.801 435 K CB 2.224 34.717 32.500 -0.012 0.000 1.271 435 K HN 0.562 nan 8.250 nan 0.000 0.430 436 T N -2.933 111.631 114.554 0.017 0.000 2.645 436 T HA 0.637 5.007 4.350 0.032 0.000 0.273 436 T C -0.190 174.350 174.700 -0.266 0.000 0.960 436 T CA -0.659 61.362 62.100 -0.131 0.000 1.051 436 T CB 0.845 69.683 68.868 -0.049 0.000 1.366 436 T HN 0.566 nan 8.240 nan 0.000 0.536 437 A N 1.965 124.631 122.820 -0.257 0.000 2.279 437 A HA 0.034 4.373 4.320 0.032 0.000 0.316 437 A C 0.779 178.353 177.584 -0.016 0.000 0.864 437 A CA 1.125 53.065 52.037 -0.161 0.000 1.333 437 A CB -1.990 16.978 19.000 -0.054 0.000 0.677 437 A HN 1.575 nan 8.150 nan 0.000 0.316 438 H N 0.247 119.232 119.070 -0.142 0.000 2.630 438 H HA -0.242 4.335 4.556 0.034 0.000 0.301 438 H C -0.794 174.569 175.328 0.058 0.000 0.887 438 H CA 1.905 57.937 56.048 -0.027 0.000 0.977 438 H CB -1.035 28.716 29.762 -0.017 0.000 1.596 438 H HN 0.856 nan 8.280 nan 0.000 0.320 439 Y N 2.947 123.365 120.300 0.197 0.000 2.364 439 Y HA 0.530 5.098 4.550 0.031 0.000 0.340 439 Y C -0.580 175.454 175.900 0.222 0.000 0.975 439 Y CA -0.246 57.978 58.100 0.207 0.000 1.089 439 Y CB 1.363 39.941 38.460 0.196 0.000 1.192 439 Y HN 0.395 nan 8.280 nan 0.000 0.454 440 S N 3.126 118.506 115.700 -0.534 0.000 2.638 440 S HA 0.825 5.314 4.470 0.032 0.000 0.302 440 S C -1.116 173.012 174.600 -0.788 0.000 1.096 440 S CA -0.527 57.405 58.200 -0.446 0.000 0.953 440 S CB 2.045 65.167 63.200 -0.131 0.000 1.107 440 S HN 0.801 nan 8.310 nan 0.000 0.503 441 T N 0.484 114.748 114.554 -0.482 0.000 2.774 441 T HA 0.459 4.828 4.350 0.032 0.000 0.325 441 T C -2.236 172.294 174.700 -0.284 0.000 1.753 441 T CA -0.352 61.531 62.100 -0.361 0.000 1.024 441 T CB 0.794 69.477 68.868 -0.309 0.000 1.628 441 T HN 0.366 nan 8.240 nan 0.000 0.497 442 V N 3.323 123.108 119.914 -0.215 0.000 2.569 442 V HA 0.577 4.717 4.120 0.032 0.000 0.301 442 V C -0.548 175.411 176.094 -0.224 0.000 1.044 442 V CA -0.697 61.472 62.300 -0.219 0.000 0.874 442 V CB 1.602 33.336 31.823 -0.147 0.000 1.002 442 V HN 0.739 nan 8.190 nan 0.000 0.424 443 I N 7.449 127.817 120.570 -0.337 0.000 2.328 443 I HA 0.421 4.610 4.170 0.032 0.000 0.287 443 I C -2.454 173.480 176.117 -0.304 0.000 1.012 443 I CA -1.890 59.200 61.300 -0.351 0.000 1.195 443 I CB 2.222 39.854 38.000 -0.615 0.000 1.350 443 I HN 0.411 nan 8.210 nan 0.000 0.464 444 P HA 0.474 nan 4.420 nan 0.000 0.286 444 P C -1.120 176.026 177.300 -0.257 0.000 1.261 444 P CA -0.464 62.522 63.100 -0.190 0.000 0.821 444 P CB 1.230 32.872 31.700 -0.097 0.000 1.013 445 L N 1.609 122.668 121.223 -0.274 0.000 2.386 445 L HA 0.426 4.785 4.340 0.032 0.000 0.271 445 L C 0.528 177.295 176.870 -0.171 0.000 0.993 445 L CA -1.117 53.524 54.840 -0.331 0.000 0.819 445 L CB 1.663 43.397 42.059 -0.541 0.000 1.294 445 L HN 0.190 nan 8.230 nan 0.000 0.414 446 E N 1.096 121.234 120.200 -0.102 0.000 2.418 446 E HA 0.044 4.413 4.350 0.032 0.000 0.261 446 E C 0.779 177.314 176.600 -0.107 0.000 1.070 446 E CA 0.260 56.617 56.400 -0.071 0.000 0.931 446 E CB 1.203 30.870 29.700 -0.054 0.000 0.954 446 E HN 0.703 nan 8.360 nan 0.000 0.439 447 A N 3.195 125.979 122.820 -0.060 0.000 2.178 447 A HA -0.177 4.162 4.320 0.032 0.000 0.218 447 A C 0.996 178.489 177.584 -0.153 0.000 1.157 447 A CA 1.186 53.221 52.037 -0.003 0.000 0.689 447 A CB -0.535 18.568 19.000 0.171 0.000 0.787 447 A HN 0.545 nan 8.150 nan 0.000 0.465 448 N N -0.014 118.428 118.700 -0.430 0.000 2.453 448 N HA 0.372 5.131 4.740 0.032 0.000 0.270 448 N C -0.198 175.094 175.510 -0.362 0.000 1.195 448 N CA 0.474 53.081 53.050 -0.737 0.000 0.902 448 N CB 0.056 37.639 38.487 -1.506 0.000 1.186 448 N HN 0.215 nan 8.380 nan 0.000 0.510 449 A N 0.969 123.667 122.820 -0.203 0.000 2.274 449 A HA 0.712 5.051 4.320 0.032 0.000 0.309 449 A C -0.011 177.552 177.584 -0.035 0.000 1.226 449 A CA -0.497 51.518 52.037 -0.036 0.000 0.853 449 A CB 0.720 19.639 19.000 -0.136 0.000 1.146 449 A HN 0.346 nan 8.150 nan 0.000 0.518 450 R N 0.816 121.350 120.500 0.056 0.000 2.930 450 R HA 0.515 4.874 4.340 0.032 0.000 0.257 450 R C -0.280 176.098 176.300 0.130 0.000 1.107 450 R CA -0.594 55.532 56.100 0.044 0.000 0.999 450 R CB 0.563 30.864 30.300 0.002 0.000 1.209 450 R HN 0.853 nan 8.270 nan 0.000 0.486 451 N N 0.060 118.825 118.700 0.109 0.000 2.686 451 N HA -0.208 4.551 4.740 0.032 0.000 0.261 451 N C -1.033 174.599 175.510 0.203 0.000 1.001 451 N CA 0.237 53.373 53.050 0.143 0.000 0.764 451 N CB -1.280 37.286 38.487 0.132 0.000 0.898 451 N HN 0.365 nan 8.380 nan 0.000 0.544 452 I N 1.124 121.799 120.570 0.175 0.000 2.396 452 I HA 0.152 4.341 4.170 0.032 0.000 0.289 452 I C 0.920 177.123 176.117 0.144 0.000 1.056 452 I CA -0.286 61.126 61.300 0.186 0.000 1.365 452 I CB 0.464 38.507 38.000 0.073 0.000 1.407 452 I HN 0.232 nan 8.210 nan 0.000 0.509 453 R N 6.993 127.586 120.500 0.156 0.000 2.599 453 R HA 0.812 5.172 4.340 0.032 0.000 0.295 453 R C -1.451 174.873 176.300 0.039 0.000 0.963 453 R CA -0.787 55.340 56.100 0.045 0.000 0.883 453 R CB 1.928 32.237 30.300 0.016 0.000 1.171 453 R HN 0.506 nan 8.270 nan 0.000 0.450 454 I N 2.235 122.787 120.570 -0.030 0.000 2.466 454 I HA 0.425 4.614 4.170 0.032 0.000 0.289 454 I C -0.662 175.461 176.117 0.010 0.000 1.026 454 I CA -0.749 60.564 61.300 0.022 0.000 1.078 454 I CB 2.151 40.151 38.000 -0.001 0.000 1.249 454 I HN 0.664 nan 8.210 nan 0.000 0.429 455 K N 5.012 125.484 120.400 0.120 0.000 2.498 455 K HA 0.892 5.232 4.320 0.032 0.000 0.254 455 K C -1.884 174.834 176.600 0.196 0.000 0.933 455 K CA -0.542 55.810 56.287 0.108 0.000 0.806 455 K CB 2.638 35.204 32.500 0.110 0.000 1.301 455 K HN 0.710 nan 8.250 nan 0.000 0.432 456 A N 3.304 126.129 122.820 0.008 0.000 2.398 456 A HA 0.694 5.033 4.320 0.032 0.000 0.301 456 A C -1.385 176.086 177.584 -0.189 0.000 1.041 456 A CA -0.760 51.131 52.037 -0.243 0.000 0.711 456 A CB 1.564 20.191 19.000 -0.622 0.000 1.240 456 A HN 0.738 nan 8.150 nan 0.000 0.420 457 R N 0.920 121.352 120.500 -0.114 0.000 2.637 457 R HA 0.471 4.831 4.340 0.032 0.000 0.291 457 R C -0.501 175.701 176.300 -0.163 0.000 0.963 457 R CA -0.512 55.507 56.100 -0.135 0.000 0.901 457 R CB 1.514 31.709 30.300 -0.175 0.000 1.160 457 R HN 0.767 nan 8.270 nan 0.000 0.457 458 E N 2.662 122.691 120.200 -0.285 0.000 2.283 458 E HA 0.103 4.472 4.350 0.032 0.000 0.278 458 E C -0.805 175.408 176.600 -0.645 0.000 1.027 458 E CA -0.340 55.799 56.400 -0.435 0.000 0.843 458 E CB 0.889 30.207 29.700 -0.636 0.000 1.062 458 E HN 0.678 nan 8.360 nan 0.000 0.401 459 C N 4.540 123.358 119.300 -0.803 0.000 2.400 459 C HA 0.325 4.804 4.460 0.032 0.000 0.457 459 C C 0.097 174.555 174.990 -0.887 0.000 1.020 459 C CA -0.441 57.678 59.018 -1.498 0.000 1.258 459 C CB -1.490 25.541 27.740 -1.181 0.000 1.532 459 C HN 0.373 nan 8.230 nan 0.000 0.537 460 T N 1.910 116.024 114.554 -0.733 0.000 3.008 460 T HA 0.691 5.060 4.350 0.032 0.000 0.328 460 T C 0.194 174.892 174.700 -0.005 0.000 1.020 460 T CA 0.082 62.028 62.100 -0.256 0.000 1.043 460 T CB 1.117 69.871 68.868 -0.190 0.000 1.010 460 T HN 0.999 nan 8.240 nan 0.000 0.466 461 G N 1.499 110.423 108.800 0.208 0.000 2.369 461 G HA2 0.252 4.232 3.960 0.032 0.000 0.293 461 G HA3 0.252 4.232 3.960 0.032 0.000 0.293 461 G C -0.023 175.186 174.900 0.515 0.000 1.301 461 G CA -0.574 44.751 45.100 0.374 0.000 0.913 461 G HN 0.513 nan 8.290 nan 0.000 0.540 462 L N 0.415 121.826 121.223 0.313 0.000 1.955 462 L HA 0.520 4.880 4.340 0.032 0.000 0.213 462 L C 1.562 178.603 176.870 0.284 0.000 1.072 462 L CA 3.856 58.826 54.840 0.216 0.000 0.755 462 L CB -0.813 41.233 42.059 -0.021 0.000 0.888 462 L HN 1.986 nan 8.230 nan 0.000 0.432 463 A N -3.981 118.895 122.820 0.092 0.000 2.529 463 A HA 0.212 4.551 4.320 0.032 0.000 0.296 463 A C 0.344 177.013 177.584 -1.525 0.000 1.205 463 A CA 0.014 51.772 52.037 -0.466 0.000 0.671 463 A CB -0.986 17.997 19.000 -0.029 0.000 1.301 463 A HN 0.423 nan 8.150 nan 0.000 0.450 464 W N 1.226 121.491 121.300 -1.725 0.000 2.290 464 W HA -0.230 4.454 4.660 0.040 0.000 0.323 464 W C 1.377 177.387 176.519 -0.849 0.000 1.260 464 W CA 2.758 59.318 57.345 -1.309 0.000 1.266 464 W CB -0.009 29.018 29.460 -0.722 0.000 1.149 464 W HN 0.837 nan 8.180 nan 0.000 0.482 465 E N -0.992 118.665 120.200 -0.904 0.000 2.515 465 E HA -0.185 4.184 4.350 0.032 0.000 0.201 465 E C 1.150 176.950 176.600 -1.333 0.000 1.071 465 E CA 0.958 56.647 56.400 -1.186 0.000 0.880 465 E CB -1.156 27.682 29.700 -1.437 0.000 0.828 465 E HN 0.462 nan 8.360 nan 0.000 0.540 466 W N -0.081 120.958 121.300 -0.435 0.000 2.407 466 W HA 0.213 4.890 4.660 0.028 0.000 0.370 466 W C -0.556 175.906 176.519 -0.095 0.000 0.928 466 W CA -1.047 56.152 57.345 -0.243 0.000 2.005 466 W CB -0.094 29.265 29.460 -0.169 0.000 1.171 466 W HN -0.055 nan 8.180 nan 0.000 0.572 467 W N 2.395 123.593 121.300 -0.169 0.000 2.578 467 W HA 0.416 5.093 4.660 0.028 0.000 0.346 467 W C 1.032 177.392 176.519 -0.264 0.000 1.075 467 W CA -1.993 55.239 57.345 -0.190 0.000 1.233 467 W CB 0.544 29.869 29.460 -0.223 0.000 1.358 467 W HN -0.214 nan 8.180 nan 0.000 0.574 468 R N 1.767 122.276 120.500 0.015 0.000 2.679 468 R HA 0.151 4.510 4.340 0.032 0.000 0.269 468 R C -0.736 175.467 176.300 -0.160 0.000 1.076 468 R CA -0.136 55.904 56.100 -0.100 0.000 1.160 468 R CB 0.519 30.738 30.300 -0.136 0.000 1.054 468 R HN 0.249 nan 8.270 nan 0.000 0.507 469 D N 1.863 122.167 120.400 -0.161 0.000 2.210 469 D HA 0.166 4.826 4.640 0.032 0.000 0.249 469 D C 0.600 176.792 176.300 -0.179 0.000 1.078 469 D CA -0.531 53.368 54.000 -0.167 0.000 0.875 469 D CB 2.121 42.851 40.800 -0.117 0.000 1.175 469 D HN 0.341 nan 8.370 nan 0.000 0.440 470 V N 2.433 122.224 119.914 -0.206 0.000 2.949 470 V HA 0.253 4.392 4.120 0.032 0.000 0.245 470 V C 0.808 176.779 176.094 -0.204 0.000 1.086 470 V CA 0.315 62.471 62.300 -0.239 0.000 1.097 470 V CB 0.244 31.904 31.823 -0.273 0.000 0.762 470 V HN 0.494 nan 8.190 nan 0.000 0.470 471 I N -0.561 119.917 120.570 -0.154 0.000 2.743 471 I HA 0.462 4.651 4.170 0.032 0.000 0.292 471 I C -1.318 174.755 176.117 -0.073 0.000 1.343 471 I CA -0.129 61.108 61.300 -0.104 0.000 1.038 471 I CB 2.220 40.168 38.000 -0.088 0.000 1.311 471 I HN -0.031 nan 8.210 nan 0.000 0.426 472 S N 6.703 122.370 115.700 -0.055 0.000 2.461 472 S HA 0.431 4.920 4.470 0.032 0.000 0.216 472 S C -1.325 173.208 174.600 -0.113 0.000 1.201 472 S CA -0.602 57.544 58.200 -0.091 0.000 1.171 472 S CB 0.497 63.698 63.200 0.000 0.000 1.169 472 S HN 0.573 nan 8.310 nan 0.000 0.456 473 E N 3.197 123.284 120.200 -0.188 0.000 2.166 473 E HA 0.373 4.742 4.350 0.032 0.000 0.275 473 E C -1.296 175.146 176.600 -0.263 0.000 0.941 473 E CA -0.356 55.982 56.400 -0.102 0.000 0.784 473 E CB 1.310 31.009 29.700 -0.002 0.000 1.115 473 E HN 0.649 nan 8.360 nan 0.000 0.399 474 Y N 0.225 120.573 120.300 0.081 0.000 2.446 474 Y HA 0.146 4.712 4.550 0.027 0.000 0.338 474 Y C 0.562 176.510 175.900 0.081 0.000 1.055 474 Y CA -0.789 57.360 58.100 0.082 0.000 1.101 474 Y CB 1.126 39.625 38.460 0.064 0.000 1.221 474 Y HN 0.431 nan 8.280 nan 0.000 0.460 475 D N 1.068 121.602 120.400 0.222 0.000 2.803 475 D HA -0.153 4.506 4.640 0.032 0.000 0.233 475 D C -0.969 175.408 176.300 0.128 0.000 1.182 475 D CA 0.393 54.487 54.000 0.157 0.000 0.726 475 D CB -0.399 40.484 40.800 0.139 0.000 0.987 475 D HN 0.198 nan 8.370 nan 0.000 0.412 476 V N 2.271 122.259 119.914 0.124 0.000 2.614 476 V HA 0.225 4.364 4.120 0.032 0.000 0.291 476 V C -1.406 174.760 176.094 0.121 0.000 1.049 476 V CA -0.844 61.543 62.300 0.145 0.000 1.038 476 V CB 1.358 33.260 31.823 0.131 0.000 0.980 476 V HN 0.169 nan 8.190 nan 0.000 0.481 477 P HA 0.167 nan 4.420 nan 0.000 0.282 477 P C -0.494 176.865 177.300 0.099 0.000 1.274 477 P CA -0.546 62.594 63.100 0.066 0.000 0.770 477 P CB 1.045 32.730 31.700 -0.025 0.000 0.867 478 L N 5.005 126.258 121.223 0.050 0.000 2.615 478 L HA 0.150 4.510 4.340 0.032 0.000 0.271 478 L C 0.148 177.055 176.870 0.061 0.000 1.183 478 L CA 1.491 56.344 54.840 0.023 0.000 0.933 478 L CB -0.576 41.473 42.059 -0.016 0.000 1.199 478 L HN 0.598 nan 8.230 nan 0.000 0.487 479 T N 0.454 115.047 114.554 0.064 0.000 2.804 479 T HA 0.398 4.768 4.350 0.032 0.000 0.290 479 T C 0.851 175.568 174.700 0.028 0.000 1.099 479 T CA -0.769 61.378 62.100 0.078 0.000 1.011 479 T CB 0.820 69.791 68.868 0.171 0.000 1.291 479 T HN 0.435 nan 8.240 nan 0.000 0.523 480 N N 1.212 119.928 118.700 0.026 0.000 2.120 480 N HA -0.033 4.726 4.740 0.032 0.000 0.188 480 N C -0.184 175.306 175.510 -0.033 0.000 1.024 480 N CA 1.103 54.150 53.050 -0.005 0.000 0.852 480 N CB -0.309 38.179 38.487 0.002 0.000 1.003 480 N HN 0.527 nan 8.380 nan 0.000 0.424 481 N N 0.170 118.854 118.700 -0.026 0.000 2.533 481 N HA 0.293 5.052 4.740 0.032 0.000 0.289 481 N C -1.123 174.316 175.510 -0.118 0.000 1.103 481 N CA -0.250 52.755 53.050 -0.074 0.000 0.877 481 N CB 2.034 40.483 38.487 -0.064 0.000 1.419 481 N HN -0.028 nan 8.380 nan 0.000 0.517 482 I N 2.193 122.647 120.570 -0.193 0.000 2.306 482 I HA 0.216 4.405 4.170 0.032 0.000 0.288 482 I C -0.219 175.710 176.117 -0.313 0.000 1.036 482 I CA -0.500 60.592 61.300 -0.348 0.000 1.221 482 I CB 0.283 38.108 38.000 -0.292 0.000 1.385 482 I HN 0.198 nan 8.210 nan 0.000 0.472 483 N N 5.906 124.413 118.700 -0.321 0.000 2.469 483 N HA 0.318 5.078 4.740 0.032 0.000 0.239 483 N C -0.833 174.576 175.510 -0.169 0.000 1.053 483 N CA -0.358 52.572 53.050 -0.201 0.000 0.937 483 N CB 1.575 39.983 38.487 -0.133 0.000 1.163 483 N HN 0.231 nan 8.380 nan 0.000 0.509 484 V N 1.881 121.713 119.914 -0.136 0.000 2.483 484 V HA 0.610 4.749 4.120 0.032 0.000 0.295 484 V C -0.267 175.839 176.094 0.020 0.000 1.035 484 V CA -0.421 61.842 62.300 -0.061 0.000 0.896 484 V CB 1.397 33.182 31.823 -0.064 0.000 0.986 484 V HN 0.787 nan 8.190 nan 0.000 0.447 485 S N 5.379 121.137 115.700 0.097 0.000 2.603 485 S HA 0.687 5.176 4.470 0.032 0.000 0.274 485 S C -0.934 173.781 174.600 0.191 0.000 1.168 485 S CA -0.792 57.518 58.200 0.183 0.000 0.963 485 S CB 1.363 64.695 63.200 0.219 0.000 1.078 485 S HN 0.804 nan 8.310 nan 0.000 0.477 486 I N 0.152 120.817 120.570 0.159 0.000 2.607 486 I HA 1.049 5.238 4.170 0.032 0.000 0.305 486 I C -0.611 175.628 176.117 0.204 0.000 0.995 486 I CA -0.829 60.442 61.300 -0.047 0.000 1.148 486 I CB 1.337 39.262 38.000 -0.126 0.000 1.323 486 I HN 0.971 nan 8.210 nan 0.000 0.461 487 W N 2.769 124.153 121.300 0.140 0.000 2.955 487 W HA 0.867 5.543 4.660 0.027 0.000 0.428 487 W C -0.113 176.564 176.519 0.264 0.000 1.041 487 W CA -0.260 57.167 57.345 0.136 0.000 1.220 487 W CB -0.602 28.908 29.460 0.082 0.000 1.459 487 W HN 1.103 nan 8.180 nan 0.000 0.618 488 G N 0.336 109.548 108.800 0.687 0.000 2.615 488 G HA2 0.370 4.350 3.960 0.032 0.000 0.218 488 G HA3 0.370 4.350 3.960 0.032 0.000 0.218 488 G C -0.204 175.001 174.900 0.507 0.000 1.339 488 G CA 0.624 46.059 45.100 0.558 0.000 0.884 488 G HN 1.778 nan 8.290 nan 0.000 0.559 489 T N -4.148 110.652 114.554 0.410 0.000 2.927 489 T HA 0.687 5.056 4.350 0.032 0.000 0.286 489 T C 1.506 176.299 174.700 0.155 0.000 1.040 489 T CA 0.815 63.126 62.100 0.351 0.000 1.010 489 T CB 1.454 70.481 68.868 0.265 0.000 1.177 489 T HN 1.072 nan 8.240 nan 0.000 0.546 490 T N 0.907 115.508 114.554 0.078 0.000 2.720 490 T HA -0.057 4.313 4.350 0.032 0.000 0.268 490 T C 1.843 176.404 174.700 -0.233 0.000 1.037 490 T CA 1.503 63.497 62.100 -0.178 0.000 1.144 490 T CB -0.523 68.292 68.868 -0.088 0.000 0.864 490 T HN 0.467 nan 8.240 nan 0.000 0.444 491 L N -1.232 119.886 121.223 -0.175 0.000 2.179 491 L HA 0.060 4.420 4.340 0.032 0.000 0.208 491 L C 0.295 176.753 176.870 -0.688 0.000 1.096 491 L CA 0.992 55.585 54.840 -0.411 0.000 0.779 491 L CB -0.028 41.792 42.059 -0.398 0.000 0.922 491 L HN 0.306 nan 8.230 nan 0.000 0.443 492 Y N -0.777 119.512 120.300 -0.017 0.000 2.658 492 Y HA 0.332 4.886 4.550 0.006 0.000 0.362 492 Y C -2.353 173.558 175.900 0.018 0.000 1.017 492 Y CA -2.645 55.459 58.100 0.007 0.000 1.134 492 Y CB 0.122 38.615 38.460 0.055 0.000 1.144 492 Y HN -0.050 nan 8.280 nan 0.000 0.655 493 P HA 0.382 nan 4.420 nan 0.000 0.276 493 P C 0.379 177.586 177.300 -0.155 0.000 1.244 493 P CA -0.075 62.972 63.100 -0.090 0.000 0.801 493 P CB 1.502 32.972 31.700 -0.383 0.000 1.006 494 G N -0.533 107.982 108.800 -0.475 0.000 2.733 494 G HA2 0.700 4.679 3.960 0.032 0.000 0.288 494 G HA3 0.700 4.679 3.960 0.032 0.000 0.288 494 G C -1.382 172.507 174.900 -1.685 0.000 1.373 494 G CA -0.665 43.811 45.100 -1.040 0.000 0.895 494 G HN 0.729 nan 8.290 nan 0.000 0.479 495 S N -1.553 113.040 115.700 -1.846 0.000 2.622 495 S HA 0.785 5.274 4.470 0.032 0.000 0.275 495 S C -0.823 173.434 174.600 -0.571 0.000 1.112 495 S CA 0.226 57.666 58.200 -1.267 0.000 0.837 495 S CB 1.222 64.104 63.200 -0.531 0.000 1.082 495 S HN 2.316 nan 8.310 nan 0.000 0.456 496 S N 1.098 116.749 115.700 -0.081 0.000 2.565 496 S HA 0.798 5.287 4.470 0.032 0.000 0.269 496 S C -1.381 173.273 174.600 0.091 0.000 1.153 496 S CA -0.851 57.449 58.200 0.167 0.000 0.835 496 S CB 1.380 64.849 63.200 0.449 0.000 1.122 496 S HN 1.568 nan 8.310 nan 0.000 0.462 497 I N 1.476 122.080 120.570 0.058 0.000 2.499 497 I HA 0.668 4.857 4.170 0.032 0.000 0.288 497 I C -1.118 174.957 176.117 -0.070 0.000 1.048 497 I CA 0.102 61.373 61.300 -0.049 0.000 1.062 497 I CB 1.999 39.965 38.000 -0.055 0.000 1.238 497 I HN 0.885 nan 8.210 nan 0.000 0.426 498 T N 5.207 119.633 114.554 -0.213 0.000 2.907 498 T HA 0.618 4.988 4.350 0.032 0.000 0.290 498 T C -1.447 173.006 174.700 -0.411 0.000 1.066 498 T CA -0.359 61.666 62.100 -0.125 0.000 1.012 498 T CB 1.383 70.240 68.868 -0.018 0.000 1.184 498 T HN 0.346 nan 8.240 nan 0.000 0.522 499 Y N 0.282 120.582 120.300 -0.000 0.000 2.602 499 Y HA 0.689 5.257 4.550 0.029 0.000 0.342 499 Y C 0.526 176.418 175.900 -0.013 0.000 1.029 499 Y CA -0.931 57.163 58.100 -0.010 0.000 1.080 499 Y CB 1.828 40.284 38.460 -0.007 0.000 1.284 499 Y HN 0.493 nan 8.280 nan 0.000 0.485 500 N N 0.000 118.786 118.700 0.143 0.000 1.763 500 N HA 0.000 4.759 4.740 0.032 0.000 0.220 500 N CA 0.000 53.091 53.050 0.069 0.000 0.885 500 N CB 0.000 38.499 38.487 0.020 0.000 1.341 500 N HN 0.000 nan 8.380 nan 0.000 0.667