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 2c0t_1_A DATA FIRST_RESID 59 DATA SEQUENCE RIIVVALYDY EAIHHEDLSF QKGDQMVVLE ESGEWWKARS LATRKEGYIP DATA SEQUENCE SNYVARVDSL ETEEWFFKGI SRKDAERQLL APGNMLGSFM IRDSETTKGS DATA SEQUENCE YSLSVRDYDP RQGDTVKHYK IRXXXXXXFY ISPRSTFSTL QELVDHYKKG DATA SEQUENCE NDGLCQKLSV PCMSSKPQKP WEKDAWEIPR ESLKLEKKLG AGQFGEVWMA DATA SEQUENCE TYNKHTKVAV KTMKPGSMSV EAFLAEANVM KTLQHDKLVK LHAVVTKEPI DATA SEQUENCE YIITEFMAKG SLLDFLKSDE GSKQPLPKLI DFSAQIAEGM AFIEQRNYIH DATA SEQUENCE RDLRAANILV SASLVCKIAD FGLARVIXXX XXXXXXXXXX PIKWTAPEAI DATA SEQUENCE NFGSFTIKSD VWSFGILLME IVTYGRIPYP GMSNPEVIRA LERGYRMPRP DATA SEQUENCE ENCPEELYNI MMRCWKNRPE ERPTFEYIQS VLDDFYTATE SQXEEIP 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 59 R HA 0.000 nan 4.340 nan 0.000 0.208 59 R C 0.000 176.292 176.300 -0.013 0.000 0.893 59 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 59 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 60 I N 5.839 126.399 120.570 -0.016 0.000 2.304 60 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 60 I C 0.196 176.319 176.117 0.009 0.000 1.018 60 I CA -0.800 60.497 61.300 -0.006 0.000 1.260 60 I CB 1.253 39.241 38.000 -0.020 0.000 1.390 60 I HN 0.354 nan 8.210 nan 0.000 0.475 61 I N 7.761 128.337 120.570 0.010 0.000 2.339 61 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 61 I C 0.243 176.366 176.117 0.010 0.000 0.994 61 I CA -0.592 60.712 61.300 0.006 0.000 1.191 61 I CB 1.387 39.383 38.000 -0.007 0.000 1.343 61 I HN 0.259 nan 8.210 nan 0.000 0.458 62 V N 5.272 125.192 119.914 0.011 0.000 2.994 62 V HA 0.814 4.934 4.120 -0.000 0.000 0.318 62 V C -0.452 175.598 176.094 -0.073 0.000 1.085 62 V CA -0.764 61.530 62.300 -0.010 0.000 0.998 62 V CB 2.495 34.338 31.823 0.033 0.000 1.063 62 V HN 0.484 nan 8.190 nan 0.000 0.447 63 V N 1.417 121.266 119.914 -0.108 0.000 2.876 63 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 63 V C 0.362 176.345 176.094 -0.184 0.000 1.085 63 V CA -0.070 62.149 62.300 -0.135 0.000 0.945 63 V CB 1.879 33.638 31.823 -0.107 0.000 1.017 63 V HN 1.664 nan 8.190 nan 0.000 0.428 64 A N 5.651 128.350 122.820 -0.201 0.000 2.409 64 A HA 0.530 4.850 4.320 -0.000 0.000 0.267 64 A C 0.623 178.136 177.584 -0.117 0.000 1.127 64 A CA -0.171 51.766 52.037 -0.167 0.000 0.795 64 A CB 0.330 19.265 19.000 -0.108 0.000 1.061 64 A HN 0.971 nan 8.150 nan 0.000 0.502 65 L N 1.383 122.495 121.223 -0.185 0.000 2.249 65 L HA 0.125 4.464 4.340 -0.000 0.000 0.207 65 L C -0.270 176.191 176.870 -0.681 0.000 1.090 65 L CA 0.712 55.233 54.840 -0.532 0.000 0.802 65 L CB -0.301 41.276 42.059 -0.802 0.000 0.947 65 L HN 0.755 nan 8.230 nan 0.000 0.453 66 Y N -1.698 118.659 120.300 0.094 0.000 2.581 66 Y HA 0.346 4.896 4.550 -0.000 0.000 0.345 66 Y C -0.373 175.714 175.900 0.313 0.000 1.036 66 Y CA -1.787 56.383 58.100 0.117 0.000 1.042 66 Y CB 0.758 39.191 38.460 -0.045 0.000 1.289 66 Y HN -0.202 nan 8.280 nan 0.000 0.471 67 D N 0.897 121.506 120.400 0.349 0.000 2.399 67 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 67 D C -1.194 175.217 176.300 0.184 0.000 1.133 67 D CA 0.606 54.744 54.000 0.229 0.000 0.890 67 D CB 0.671 41.537 40.800 0.109 0.000 1.201 67 D HN 0.508 nan 8.370 nan 0.000 0.432 68 Y N 0.287 120.354 120.300 -0.389 0.000 2.442 68 Y HA 0.263 4.813 4.550 -0.000 0.000 0.344 68 Y C -0.889 174.717 175.900 -0.491 0.000 0.976 68 Y CA -0.823 56.926 58.100 -0.586 0.000 1.040 68 Y CB 1.607 39.293 38.460 -1.290 0.000 1.228 68 Y HN 0.249 nan 8.280 nan 0.000 0.451 69 E N 4.617 124.209 120.200 -1.014 0.000 2.129 69 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 69 E C -0.852 175.109 176.600 -1.066 0.000 0.900 69 E CA -0.823 55.109 56.400 -0.779 0.000 0.755 69 E CB 1.126 30.530 29.700 -0.493 0.000 1.117 69 E HN 0.889 nan 8.360 nan 0.000 0.410 70 A N 4.081 126.531 122.820 -0.617 0.000 2.520 70 A HA 0.165 4.485 4.320 -0.000 0.000 0.235 70 A C 0.806 178.167 177.584 -0.372 0.000 1.065 70 A CA 0.443 52.291 52.037 -0.315 0.000 0.764 70 A CB -0.079 18.897 19.000 -0.041 0.000 1.002 70 A HN 0.785 nan 8.150 nan 0.000 0.502 71 I N -3.137 117.223 120.570 -0.349 0.000 4.967 71 I HA 0.275 4.445 4.170 -0.000 0.000 0.361 71 I C 0.242 176.119 176.117 -0.400 0.000 1.230 71 I CA -0.438 60.623 61.300 -0.398 0.000 1.420 71 I CB -0.112 37.596 38.000 -0.488 0.000 1.716 71 I HN 0.573 nan 8.210 nan 0.000 0.578 72 H N 0.376 119.385 119.070 -0.100 0.000 2.760 72 H HA 0.447 5.003 4.556 -0.000 0.000 0.301 72 H C 0.330 175.534 175.328 -0.206 0.000 1.498 72 H CA -0.316 55.617 56.048 -0.192 0.000 1.525 72 H CB 0.379 30.018 29.762 -0.206 0.000 1.771 72 H HN 0.059 nan 8.280 nan 0.000 0.827 73 H N -0.189 118.920 119.070 0.066 0.000 2.428 73 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 73 H C 0.793 176.154 175.328 0.055 0.000 1.062 73 H CA 1.397 57.461 56.048 0.026 0.000 1.350 73 H CB 0.596 30.354 29.762 -0.007 0.000 1.403 73 H HN 0.593 nan 8.280 nan 0.000 0.533 74 E N 0.163 120.478 120.200 0.190 0.000 2.676 74 E HA 0.013 4.363 4.350 -0.000 0.000 0.225 74 E C -0.452 176.313 176.600 0.276 0.000 0.944 74 E CA -0.172 56.363 56.400 0.225 0.000 1.156 74 E CB 0.744 30.631 29.700 0.311 0.000 1.117 74 E HN 0.459 nan 8.360 nan 0.000 0.523 75 D N 0.770 121.313 120.400 0.240 0.000 2.357 75 D HA 0.049 4.689 4.640 -0.000 0.000 0.242 75 D C 0.071 176.546 176.300 0.292 0.000 1.153 75 D CA 0.101 54.299 54.000 0.330 0.000 0.918 75 D CB 1.107 42.160 40.800 0.422 0.000 1.181 75 D HN -0.019 nan 8.370 nan 0.000 0.435 76 L N 0.702 122.140 121.223 0.359 0.000 2.317 76 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 76 L C 0.373 177.456 176.870 0.355 0.000 1.024 76 L CA -0.908 54.118 54.840 0.310 0.000 0.810 76 L CB 1.758 44.011 42.059 0.324 0.000 1.240 76 L HN 0.303 nan 8.230 nan 0.000 0.427 77 S N 2.398 118.209 115.700 0.186 0.000 2.601 77 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 77 S C -0.618 174.075 174.600 0.155 0.000 1.305 77 S CA -0.324 57.898 58.200 0.038 0.000 1.022 77 S CB 0.720 63.892 63.200 -0.046 0.000 0.940 77 S HN 0.405 nan 8.310 nan 0.000 0.525 78 F N -0.920 119.138 119.950 0.180 0.000 2.713 78 F HA 0.588 5.115 4.527 -0.000 0.000 0.311 78 F C -0.909 174.963 175.800 0.120 0.000 1.141 78 F CA -1.272 56.804 58.000 0.127 0.000 0.939 78 F CB 0.911 39.983 39.000 0.119 0.000 1.325 78 F HN 0.344 nan 8.300 nan 0.000 0.453 79 Q N 1.057 121.072 119.800 0.358 0.000 2.257 79 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 79 Q C -0.883 175.290 176.000 0.289 0.000 0.997 79 Q CA -1.378 54.573 55.803 0.247 0.000 0.873 79 Q CB 2.351 31.169 28.738 0.133 0.000 1.312 79 Q HN 0.703 nan 8.270 nan 0.000 0.450 80 K N 0.128 120.653 120.400 0.209 0.000 2.491 80 K HA 0.001 4.320 4.320 -0.000 0.000 0.279 80 K C 0.620 177.251 176.600 0.052 0.000 1.026 80 K CA 1.393 57.750 56.287 0.116 0.000 1.070 80 K CB -0.291 32.241 32.500 0.052 0.000 0.887 80 K HN 0.822 nan 8.250 nan 0.000 0.481 81 G N 3.142 111.944 108.800 0.005 0.000 2.232 81 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.226 81 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.226 81 G C -0.495 174.397 174.900 -0.013 0.000 0.996 81 G CA 0.062 45.151 45.100 -0.018 0.000 0.626 81 G HN 0.726 nan 8.290 nan 0.000 0.509 82 D N 1.916 122.326 120.400 0.016 0.000 2.455 82 D HA 0.424 5.064 4.640 -0.000 0.000 0.241 82 D C 0.863 177.126 176.300 -0.061 0.000 1.138 82 D CA 0.580 54.583 54.000 0.006 0.000 0.877 82 D CB 0.630 41.473 40.800 0.072 0.000 1.187 82 D HN 0.553 nan 8.370 nan 0.000 0.451 83 Q N 1.404 121.177 119.800 -0.046 0.000 2.214 83 Q HA 0.669 5.009 4.340 -0.000 0.000 0.251 83 Q C -0.159 175.806 176.000 -0.058 0.000 0.936 83 Q CA -0.540 55.227 55.803 -0.061 0.000 0.894 83 Q CB 1.868 30.584 28.738 -0.037 0.000 1.252 83 Q HN 0.358 nan 8.270 nan 0.000 0.448 84 M N 0.876 120.438 119.600 -0.062 0.000 2.531 84 M HA 0.443 4.923 4.480 -0.000 0.000 0.286 84 M C -1.133 175.159 176.300 -0.014 0.000 1.232 84 M CA -1.054 54.221 55.300 -0.042 0.000 0.877 84 M CB 2.244 34.799 32.600 -0.075 0.000 1.726 84 M HN 0.246 nan 8.290 nan 0.000 0.463 85 V N 2.289 122.201 119.914 -0.003 0.000 2.439 85 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 85 V C -0.003 176.100 176.094 0.015 0.000 1.039 85 V CA -0.853 61.449 62.300 0.003 0.000 0.913 85 V CB 1.428 33.248 31.823 -0.005 0.000 0.983 85 V HN 0.631 nan 8.190 nan 0.000 0.460 86 V N 6.231 126.158 119.914 0.021 0.000 2.530 86 V HA 0.257 4.377 4.120 -0.000 0.000 0.282 86 V C 0.758 176.827 176.094 -0.041 0.000 1.048 86 V CA 0.038 62.349 62.300 0.018 0.000 0.997 86 V CB 1.187 33.008 31.823 -0.002 0.000 0.987 86 V HN 0.762 nan 8.190 nan 0.000 0.477 87 L N 2.668 123.865 121.223 -0.044 0.000 2.547 87 L HA 0.430 4.770 4.340 -0.000 0.000 0.218 87 L C 0.582 177.402 176.870 -0.082 0.000 1.048 87 L CA 0.464 55.269 54.840 -0.058 0.000 0.859 87 L CB 0.425 42.455 42.059 -0.047 0.000 1.128 87 L HN 0.611 nan 8.230 nan 0.000 0.483 88 E N 0.208 120.350 120.200 -0.096 0.000 2.308 88 E HA 0.225 4.574 4.350 -0.000 0.000 0.275 88 E C -1.073 175.344 176.600 -0.306 0.000 0.890 88 E CA -0.300 56.021 56.400 -0.133 0.000 0.754 88 E CB 2.055 31.745 29.700 -0.015 0.000 1.207 88 E HN 0.063 nan 8.360 nan 0.000 0.426 89 E N 1.387 121.279 120.200 -0.513 0.000 2.206 89 E HA 0.115 4.465 4.350 -0.000 0.000 0.244 89 E C -0.508 175.888 176.600 -0.340 0.000 1.055 89 E CA -0.194 55.591 56.400 -1.025 0.000 0.970 89 E CB 0.329 29.348 29.700 -1.136 0.000 1.256 89 E HN 0.313 nan 8.360 nan 0.000 0.456 90 S N 1.034 116.737 115.700 0.005 0.000 2.577 90 S HA 0.461 4.931 4.470 -0.000 0.000 0.239 90 S C 0.961 175.755 174.600 0.324 0.000 1.236 90 S CA -0.254 58.056 58.200 0.183 0.000 1.233 90 S CB 0.494 63.814 63.200 0.200 0.000 0.908 90 S HN 0.659 nan 8.310 nan 0.000 0.493 91 G N 2.741 111.778 108.800 0.396 0.000 2.596 91 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.258 91 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.258 91 G C 0.526 175.624 174.900 0.329 0.000 1.207 91 G CA 0.143 45.453 45.100 0.350 0.000 0.954 91 G HN 0.413 nan 8.290 nan 0.000 0.551 92 E N -0.261 120.058 120.200 0.198 0.000 2.150 92 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 92 E C 0.280 176.757 176.600 -0.205 0.000 0.985 92 E CA 1.263 57.650 56.400 -0.021 0.000 0.814 92 E CB 0.089 29.795 29.700 0.010 0.000 0.752 92 E HN 0.414 nan 8.360 nan 0.000 0.466 93 W N -0.159 121.242 121.300 0.168 0.000 2.532 93 W HA 0.270 4.930 4.660 -0.000 0.000 0.321 93 W C -0.738 176.085 176.519 0.507 0.000 1.037 93 W CA -0.933 56.544 57.345 0.219 0.000 1.220 93 W CB 0.768 30.312 29.460 0.140 0.000 1.361 93 W HN -0.071 nan 8.180 nan 0.000 0.468 94 W N 3.006 124.515 121.300 0.348 0.000 2.496 94 W HA 0.431 5.091 4.660 -0.000 0.000 0.327 94 W C 0.089 176.761 176.519 0.255 0.000 1.086 94 W CA -2.324 55.171 57.345 0.249 0.000 1.222 94 W CB 0.973 30.497 29.460 0.108 0.000 1.304 94 W HN 0.099 nan 8.180 nan 0.000 0.547 95 K N 2.078 122.661 120.400 0.305 0.000 2.297 95 K HA 0.592 4.912 4.320 -0.000 0.000 0.286 95 K C -0.360 176.256 176.600 0.026 0.000 1.053 95 K CA 0.068 56.326 56.287 -0.048 0.000 0.940 95 K CB 0.406 32.808 32.500 -0.162 0.000 1.019 95 K HN 0.541 nan 8.250 nan 0.000 0.475 96 A N 4.041 126.860 122.820 -0.002 0.000 2.566 96 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 96 A C -1.394 176.186 177.584 -0.006 0.000 1.112 96 A CA -0.889 51.163 52.037 0.024 0.000 0.707 96 A CB 1.433 20.475 19.000 0.069 0.000 1.302 96 A HN 0.795 nan 8.150 nan 0.000 0.409 97 R N 0.889 121.388 120.500 -0.001 0.000 2.295 97 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 97 R C -0.229 176.078 176.300 0.012 0.000 0.968 97 R CA -0.075 56.027 56.100 0.003 0.000 0.837 97 R CB 1.186 31.484 30.300 -0.003 0.000 1.133 97 R HN 0.816 nan 8.270 nan 0.000 0.450 98 S N 4.395 120.112 115.700 0.029 0.000 2.516 98 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 98 S C 1.474 176.087 174.600 0.023 0.000 1.286 98 S CA -0.453 57.767 58.200 0.033 0.000 1.066 98 S CB 0.464 63.709 63.200 0.075 0.000 0.884 98 S HN 0.711 nan 8.310 nan 0.000 0.491 99 L N 4.433 125.662 121.223 0.011 0.000 2.291 99 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 99 L C 2.603 179.484 176.870 0.018 0.000 1.120 99 L CA 1.105 55.950 54.840 0.010 0.000 0.799 99 L CB -0.741 41.319 42.059 0.001 0.000 0.925 99 L HN 0.847 nan 8.230 nan 0.000 0.446 100 A N 0.135 122.972 122.820 0.029 0.000 1.878 100 A HA -0.123 4.197 4.320 -0.000 0.000 0.213 100 A C 2.347 179.953 177.584 0.038 0.000 1.192 100 A CA 1.808 53.867 52.037 0.036 0.000 0.619 100 A CB -0.511 18.520 19.000 0.052 0.000 0.837 100 A HN 0.433 nan 8.150 nan 0.000 0.446 101 T N -5.897 108.685 114.554 0.047 0.000 3.015 101 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 101 T C 0.875 175.596 174.700 0.034 0.000 1.057 101 T CA 0.531 62.657 62.100 0.044 0.000 1.066 101 T CB 0.200 69.103 68.868 0.059 0.000 0.959 101 T HN 0.381 nan 8.240 nan 0.000 0.488 102 R N 0.240 120.759 120.500 0.031 0.000 3.919 102 R HA -0.093 4.247 4.340 -0.000 0.000 0.412 102 R C -0.600 175.713 176.300 0.022 0.000 1.102 102 R CA 0.692 56.805 56.100 0.022 0.000 1.082 102 R CB -2.471 27.839 30.300 0.016 0.000 1.671 102 R HN 0.525 nan 8.270 nan 0.000 0.540 103 K N 1.688 122.108 120.400 0.033 0.000 2.174 103 K HA 0.289 4.608 4.320 -0.000 0.000 0.275 103 K C 0.270 176.886 176.600 0.026 0.000 1.015 103 K CA -0.212 56.095 56.287 0.034 0.000 0.933 103 K CB 0.866 33.397 32.500 0.051 0.000 1.025 103 K HN 0.085 nan 8.250 nan 0.000 0.463 104 E N 0.708 120.912 120.200 0.007 0.000 2.191 104 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 104 E C -0.142 176.428 176.600 -0.050 0.000 0.972 104 E CA -0.739 55.646 56.400 -0.025 0.000 0.804 104 E CB 1.831 31.507 29.700 -0.040 0.000 1.110 104 E HN 0.759 nan 8.360 nan 0.000 0.394 105 G N 1.477 110.211 108.800 -0.110 0.000 2.321 105 G HA2 0.175 4.135 3.960 -0.000 0.000 0.296 105 G HA3 0.175 4.135 3.960 -0.000 0.000 0.296 105 G C -1.940 172.818 174.900 -0.237 0.000 1.287 105 G CA -0.892 44.103 45.100 -0.174 0.000 0.846 105 G HN 0.333 nan 8.290 nan 0.000 0.508 106 Y N 0.190 120.599 120.300 0.183 0.000 2.308 106 Y HA 0.641 5.191 4.550 -0.000 0.000 0.329 106 Y C 1.033 177.196 175.900 0.438 0.000 1.111 106 Y CA -0.356 57.921 58.100 0.296 0.000 1.179 106 Y CB 1.356 39.932 38.460 0.192 0.000 1.201 106 Y HN 0.608 nan 8.280 nan 0.000 0.483 107 I N 0.762 121.680 120.570 0.580 0.000 2.785 107 I HA 0.667 4.837 4.170 -0.000 0.000 0.302 107 I C -3.004 173.088 176.117 -0.042 0.000 1.069 107 I CA -3.224 58.260 61.300 0.307 0.000 1.045 107 I CB 2.369 40.467 38.000 0.163 0.000 1.236 107 I HN 0.233 nan 8.210 nan 0.000 0.429 108 P HA 0.118 nan 4.420 nan 0.000 0.276 108 P C 0.690 177.675 177.300 -0.524 0.000 1.253 108 P CA -0.241 62.313 63.100 -0.910 0.000 0.766 108 P CB 1.180 32.236 31.700 -1.074 0.000 0.845 109 S N 2.986 118.295 115.700 -0.652 0.000 2.419 109 S HA -0.189 4.280 4.470 -0.000 0.000 0.233 109 S C 1.363 175.619 174.600 -0.572 0.000 1.016 109 S CA 1.082 58.708 58.200 -0.956 0.000 0.974 109 S CB -1.023 61.316 63.200 -1.435 0.000 0.786 109 S HN 0.499 nan 8.310 nan 0.000 0.492 110 N N 0.122 118.640 118.700 -0.303 0.000 2.521 110 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 110 N C 0.445 175.967 175.510 0.019 0.000 1.146 110 N CA 0.450 53.423 53.050 -0.129 0.000 0.893 110 N CB -0.701 37.732 38.487 -0.090 0.000 0.975 110 N HN 0.525 nan 8.380 nan 0.000 0.451 111 Y N 0.475 120.690 120.300 -0.142 0.000 2.458 111 Y HA 0.262 4.812 4.550 -0.000 0.000 0.256 111 Y C 0.955 176.844 175.900 -0.018 0.000 1.159 111 Y CA -0.608 57.546 58.100 0.091 0.000 1.261 111 Y CB 0.500 39.082 38.460 0.204 0.000 1.119 111 Y HN 0.025 nan 8.280 nan 0.000 0.524 112 V N -2.709 117.168 119.914 -0.061 0.000 3.130 112 V HA 1.029 5.149 4.120 -0.000 0.000 0.310 112 V C -0.741 175.252 176.094 -0.168 0.000 1.158 112 V CA -1.290 60.910 62.300 -0.168 0.000 1.029 112 V CB 1.523 33.197 31.823 -0.248 0.000 1.057 112 V HN -0.098 nan 8.190 nan 0.000 0.436 113 A N 1.496 124.232 122.820 -0.140 0.000 2.572 113 A HA 0.827 5.147 4.320 -0.000 0.000 0.295 113 A C -0.371 177.178 177.584 -0.059 0.000 1.072 113 A CA -1.068 50.910 52.037 -0.099 0.000 0.691 113 A CB 1.569 20.496 19.000 -0.121 0.000 1.291 113 A HN 0.968 nan 8.150 nan 0.000 0.404 114 R N 0.369 120.861 120.500 -0.014 0.000 2.638 114 R HA 0.247 4.587 4.340 -0.000 0.000 0.268 114 R C -0.032 176.242 176.300 -0.043 0.000 1.006 114 R CA 0.115 56.213 56.100 -0.003 0.000 1.088 114 R CB 0.226 30.537 30.300 0.018 0.000 0.950 114 R HN 0.509 nan 8.270 nan 0.000 0.419 115 V N 4.479 124.370 119.914 -0.037 0.000 2.788 115 V HA -0.132 3.988 4.120 -0.000 0.000 0.307 115 V C 0.569 176.631 176.094 -0.052 0.000 1.069 115 V CA 0.970 63.239 62.300 -0.050 0.000 1.173 115 V CB 0.779 32.580 31.823 -0.036 0.000 0.925 115 V HN 0.967 nan 8.190 nan 0.000 0.492 116 D N 1.421 121.781 120.400 -0.067 0.000 2.978 116 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 116 D C 0.794 177.039 176.300 -0.092 0.000 1.093 116 D CA 1.461 55.421 54.000 -0.066 0.000 1.006 116 D CB -1.207 39.572 40.800 -0.035 0.000 1.116 116 D HN 0.590 nan 8.370 nan 0.000 0.419 117 S N -0.768 114.866 115.700 -0.109 0.000 2.563 117 S HA 0.157 4.627 4.470 -0.000 0.000 0.284 117 S C 1.880 176.328 174.600 -0.253 0.000 1.331 117 S CA -0.388 57.724 58.200 -0.148 0.000 1.047 117 S CB 0.513 63.640 63.200 -0.122 0.000 0.859 117 S HN 0.230 nan 8.310 nan 0.000 0.514 118 L N 3.295 124.288 121.223 -0.383 0.000 2.127 118 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 118 L C 2.341 178.844 176.870 -0.612 0.000 1.089 118 L CA 1.397 55.830 54.840 -0.678 0.000 0.757 118 L CB -0.445 40.863 42.059 -1.253 0.000 0.899 118 L HN 0.758 nan 8.230 nan 0.000 0.434 119 E N -0.574 119.410 120.200 -0.360 0.000 2.273 119 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 119 E C 1.973 178.426 176.600 -0.246 0.000 1.002 119 E CA 1.654 57.980 56.400 -0.124 0.000 0.828 119 E CB -0.113 29.540 29.700 -0.077 0.000 0.747 119 E HN 0.620 nan 8.360 nan 0.000 0.491 120 T N -1.003 113.378 114.554 -0.289 0.000 3.085 120 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 120 T C 0.684 175.156 174.700 -0.379 0.000 1.127 120 T CA 0.121 62.044 62.100 -0.295 0.000 1.103 120 T CB 0.141 68.875 68.868 -0.224 0.000 0.921 120 T HN -0.115 nan 8.240 nan 0.000 0.510 121 E N 1.989 121.874 120.200 -0.525 0.000 2.313 121 E HA 0.159 4.509 4.350 -0.000 0.000 0.276 121 E C 0.867 177.017 176.600 -0.750 0.000 1.031 121 E CA -0.314 55.599 56.400 -0.811 0.000 0.857 121 E CB 0.973 29.733 29.700 -1.568 0.000 1.040 121 E HN 0.398 nan 8.360 nan 0.000 0.408 122 E N 2.281 122.107 120.200 -0.624 0.000 2.153 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 122 E C 1.547 177.989 176.600 -0.263 0.000 0.988 122 E CA 1.044 57.221 56.400 -0.372 0.000 0.811 122 E CB 0.026 29.628 29.700 -0.163 0.000 0.746 122 E HN 0.694 nan 8.360 nan 0.000 0.466 123 W N -0.753 120.551 121.300 0.007 0.000 3.290 123 W HA 0.289 4.949 4.660 -0.000 0.000 0.287 123 W C 0.171 176.847 176.519 0.262 0.000 1.288 123 W CA -0.807 56.591 57.345 0.089 0.000 1.725 123 W CB -0.596 28.926 29.460 0.103 0.000 1.103 123 W HN -0.218 nan 8.180 nan 0.000 0.670 124 F N 2.070 121.928 119.950 -0.154 0.000 2.420 124 F HA 0.518 5.045 4.527 -0.000 0.000 0.342 124 F C -1.300 174.390 175.800 -0.184 0.000 1.113 124 F CA -1.571 56.408 58.000 -0.035 0.000 1.059 124 F CB 0.785 39.596 39.000 -0.315 0.000 1.128 124 F HN -0.298 nan 8.300 nan 0.000 0.475 125 F N 5.767 125.211 119.950 -0.844 0.000 2.553 125 F HA 0.353 4.879 4.527 -0.000 0.000 0.335 125 F C -0.232 175.161 175.800 -0.678 0.000 1.148 125 F CA -0.908 56.784 58.000 -0.514 0.000 0.963 125 F CB 1.534 40.369 39.000 -0.275 0.000 1.217 125 F HN 0.332 nan 8.300 nan 0.000 0.441 126 K N 1.521 121.770 120.400 -0.251 0.000 2.143 126 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 126 K C 0.967 177.574 176.600 0.012 0.000 1.001 126 K CA 0.268 56.530 56.287 -0.042 0.000 0.915 126 K CB 1.235 33.866 32.500 0.219 0.000 1.047 126 K HN 0.851 nan 8.250 nan 0.000 0.458 127 G N 3.087 111.916 108.800 0.048 0.000 2.198 127 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 127 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 127 G C -0.338 174.567 174.900 0.009 0.000 1.025 127 G CA 0.278 45.400 45.100 0.037 0.000 0.769 127 G HN 0.495 nan 8.290 nan 0.000 0.507 128 I N 1.524 122.095 120.570 0.001 0.000 2.404 128 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 128 I C 0.963 177.069 176.117 -0.018 0.000 0.992 128 I CA -0.051 61.245 61.300 -0.008 0.000 1.149 128 I CB 1.815 39.819 38.000 0.007 0.000 1.315 128 I HN 0.349 nan 8.210 nan 0.000 0.446 129 S N 5.963 121.647 115.700 -0.026 0.000 2.655 129 S HA 0.352 4.822 4.470 -0.000 0.000 0.265 129 S C 1.311 175.871 174.600 -0.067 0.000 1.240 129 S CA -0.390 57.787 58.200 -0.039 0.000 0.986 129 S CB 0.879 64.060 63.200 -0.032 0.000 0.985 129 S HN 0.693 nan 8.310 nan 0.000 0.562 130 R N 0.494 120.923 120.500 -0.119 0.000 2.073 130 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 130 R C 2.098 178.317 176.300 -0.135 0.000 1.134 130 R CA 1.730 57.682 56.100 -0.246 0.000 0.952 130 R CB -0.405 29.671 30.300 -0.373 0.000 0.850 130 R HN 0.690 nan 8.270 nan 0.000 0.433 131 K N 0.565 120.921 120.400 -0.073 0.000 2.103 131 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 131 K C 1.483 178.081 176.600 -0.003 0.000 1.052 131 K CA 1.825 58.101 56.287 -0.017 0.000 0.945 131 K CB -0.165 32.330 32.500 -0.009 0.000 0.722 131 K HN 0.153 nan 8.250 nan 0.000 0.443 132 D N 0.156 120.546 120.400 -0.017 0.000 2.133 132 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 132 D C 1.675 177.958 176.300 -0.028 0.000 0.997 132 D CA 1.615 55.603 54.000 -0.020 0.000 0.840 132 D CB -0.319 40.465 40.800 -0.027 0.000 0.947 132 D HN 0.329 nan 8.370 nan 0.000 0.452 133 A N 0.948 123.754 122.820 -0.024 0.000 1.902 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 133 A C 2.059 179.640 177.584 -0.005 0.000 1.181 133 A CA 1.517 53.533 52.037 -0.034 0.000 0.623 133 A CB -0.484 18.532 19.000 0.026 0.000 0.818 133 A HN 0.240 nan 8.150 nan 0.000 0.443 134 E N -0.270 119.971 120.200 0.068 0.000 2.058 134 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 134 E C 2.328 178.928 176.600 -0.000 0.000 0.997 134 E CA 1.267 57.696 56.400 0.048 0.000 0.801 134 E CB -0.278 29.475 29.700 0.089 0.000 0.746 134 E HN 0.535 nan 8.360 nan 0.000 0.450 135 R N 0.818 121.318 120.500 -0.000 0.000 2.083 135 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 135 R C 2.497 178.783 176.300 -0.024 0.000 1.137 135 R CA 1.461 57.557 56.100 -0.006 0.000 0.951 135 R CB -0.285 30.017 30.300 0.003 0.000 0.851 135 R HN 0.297 nan 8.270 nan 0.000 0.434 136 Q N 0.405 120.174 119.800 -0.051 0.000 2.124 136 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 136 Q C 2.271 178.215 176.000 -0.094 0.000 0.977 136 Q CA 1.134 56.889 55.803 -0.079 0.000 0.850 136 Q CB -0.047 28.607 28.738 -0.140 0.000 0.901 136 Q HN 0.388 nan 8.270 nan 0.000 0.429 137 L N 0.160 121.322 121.223 -0.102 0.000 2.217 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 137 L C 1.980 178.823 176.870 -0.045 0.000 1.107 137 L CA 0.610 55.396 54.840 -0.089 0.000 0.783 137 L CB -0.041 41.963 42.059 -0.092 0.000 0.919 137 L HN 0.195 nan 8.230 nan 0.000 0.442 138 L N -0.640 120.565 121.223 -0.031 0.000 2.558 138 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 138 L C 1.329 178.198 176.870 -0.003 0.000 1.128 138 L CA -0.521 54.311 54.840 -0.014 0.000 0.868 138 L CB -0.415 41.634 42.059 -0.017 0.000 1.006 138 L HN 0.083 nan 8.230 nan 0.000 0.454 139 A N 0.834 123.651 122.820 -0.005 0.000 2.466 139 A HA 0.290 4.609 4.320 -0.000 0.000 0.238 139 A C -2.125 175.466 177.584 0.012 0.000 1.074 139 A CA -0.885 51.156 52.037 0.007 0.000 0.774 139 A CB -0.542 18.460 19.000 0.003 0.000 1.015 139 A HN -0.034 nan 8.150 nan 0.000 0.498 140 P HA 0.308 nan 4.420 nan 0.000 0.263 140 P C 0.873 178.186 177.300 0.021 0.000 1.195 140 P CA 1.638 64.753 63.100 0.025 0.000 0.762 140 P CB 0.678 32.397 31.700 0.032 0.000 0.799 141 G N 1.931 110.743 108.800 0.020 0.000 2.367 141 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.181 141 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.181 141 G C 0.156 175.065 174.900 0.016 0.000 1.000 141 G CA -0.485 44.626 45.100 0.019 0.000 0.693 141 G HN 0.509 nan 8.290 nan 0.000 0.480 142 N N 0.540 119.247 118.700 0.012 0.000 2.518 142 N HA 0.864 5.604 4.740 -0.000 0.000 0.284 142 N C 0.357 175.879 175.510 0.019 0.000 1.230 142 N CA 0.291 53.346 53.050 0.009 0.000 0.941 142 N CB 1.432 39.916 38.487 -0.006 0.000 1.219 142 N HN 0.649 nan 8.380 nan 0.000 0.560 143 M N -1.589 118.027 119.600 0.026 0.000 3.008 143 M HA 0.369 4.849 4.480 -0.000 0.000 0.271 143 M C -1.533 174.793 176.300 0.043 0.000 1.265 143 M CA -0.858 54.461 55.300 0.032 0.000 0.817 143 M CB 0.954 33.571 32.600 0.027 0.000 1.638 143 M HN 0.002 nan 8.290 nan 0.000 0.479 144 L N 2.321 123.569 121.223 0.042 0.000 2.559 144 L HA 0.195 4.535 4.340 -0.000 0.000 0.282 144 L C 1.479 178.386 176.870 0.063 0.000 1.232 144 L CA 2.711 57.581 54.840 0.051 0.000 0.885 144 L CB -0.252 41.827 42.059 0.032 0.000 1.131 144 L HN 1.119 nan 8.230 nan 0.000 0.498 145 G N 2.977 111.821 108.800 0.074 0.000 2.184 145 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 145 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 145 G C 0.674 175.695 174.900 0.202 0.000 0.975 145 G CA 0.484 45.647 45.100 0.104 0.000 0.642 145 G HN 0.632 nan 8.290 nan 0.000 0.536 146 S N 0.418 116.205 115.700 0.145 0.000 2.558 146 S HA 0.548 5.018 4.470 -0.000 0.000 0.288 146 S C -0.086 174.617 174.600 0.171 0.000 1.318 146 S CA 0.824 59.097 58.200 0.121 0.000 1.056 146 S CB 0.232 63.444 63.200 0.020 0.000 0.853 146 S HN 1.339 nan 8.310 nan 0.000 0.505 147 F N 0.168 120.112 119.950 -0.010 0.000 2.645 147 F HA 0.794 5.321 4.527 -0.000 0.000 0.310 147 F C -0.971 174.823 175.800 -0.010 0.000 1.102 147 F CA -1.519 56.467 58.000 -0.024 0.000 0.952 147 F CB 1.258 40.246 39.000 -0.020 0.000 1.326 147 F HN 0.501 nan 8.300 nan 0.000 0.456 148 M N 2.549 122.204 119.600 0.093 0.000 2.501 148 M HA 0.690 5.170 4.480 -0.000 0.000 0.293 148 M C -1.957 174.499 176.300 0.259 0.000 1.192 148 M CA -0.807 54.549 55.300 0.094 0.000 0.886 148 M CB 2.684 35.098 32.600 -0.311 0.000 1.710 148 M HN 0.582 nan 8.290 nan 0.000 0.457 149 I N 2.792 123.594 120.570 0.387 0.000 2.440 149 I HA 0.612 4.782 4.170 -0.000 0.000 0.294 149 I C -0.174 175.995 176.117 0.086 0.000 0.995 149 I CA -0.688 60.792 61.300 0.301 0.000 1.306 149 I CB 1.259 39.511 38.000 0.419 0.000 1.407 149 I HN 0.879 nan 8.210 nan 0.000 0.501 150 R N 2.777 123.301 120.500 0.039 0.000 2.764 150 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 150 R C -1.564 174.830 176.300 0.156 0.000 1.014 150 R CA -1.006 55.006 56.100 -0.146 0.000 0.904 150 R CB 1.206 31.472 30.300 -0.057 0.000 1.236 150 R HN 0.349 nan 8.270 nan 0.000 0.466 151 D N 1.597 122.095 120.400 0.164 0.000 2.450 151 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 151 D C -0.127 176.258 176.300 0.141 0.000 1.162 151 D CA 0.581 54.756 54.000 0.293 0.000 0.879 151 D CB 1.316 42.254 40.800 0.231 0.000 1.163 151 D HN 0.453 nan 8.370 nan 0.000 0.472 152 S N 1.849 117.616 115.700 0.111 0.000 2.533 152 S HA -0.055 4.415 4.470 -0.000 0.000 0.282 152 S C 1.165 175.776 174.600 0.018 0.000 1.304 152 S CA -0.245 57.982 58.200 0.045 0.000 1.063 152 S CB 0.869 64.081 63.200 0.020 0.000 0.881 152 S HN 0.377 nan 8.310 nan 0.000 0.493 153 E N 2.195 122.395 120.200 -0.001 0.000 2.158 153 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 153 E C 1.627 178.223 176.600 -0.006 0.000 0.982 153 E CA 1.511 57.907 56.400 -0.007 0.000 0.823 153 E CB 0.099 29.782 29.700 -0.030 0.000 0.766 153 E HN 0.954 nan 8.360 nan 0.000 0.468 154 T N -3.256 111.291 114.554 -0.012 0.000 3.000 154 T HA 0.064 4.414 4.350 -0.000 0.000 0.248 154 T C 1.067 175.763 174.700 -0.006 0.000 1.034 154 T CA -0.016 62.079 62.100 -0.009 0.000 1.060 154 T CB 0.370 69.229 68.868 -0.015 0.000 0.983 154 T HN -0.176 nan 8.240 nan 0.000 0.482 155 T N 3.858 118.406 114.554 -0.009 0.000 3.400 155 T HA 0.307 4.657 4.350 -0.000 0.000 0.362 155 T C -0.347 174.338 174.700 -0.025 0.000 1.823 155 T CA -0.779 61.313 62.100 -0.013 0.000 1.374 155 T CB 0.226 69.086 68.868 -0.013 0.000 1.130 155 T HN 0.157 nan 8.240 nan 0.000 0.744 156 K N 1.700 122.090 120.400 -0.015 0.000 2.477 156 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 156 K C 1.471 178.047 176.600 -0.040 0.000 1.054 156 K CA 0.876 57.153 56.287 -0.016 0.000 1.135 156 K CB -0.164 32.336 32.500 0.000 0.000 0.854 156 K HN 0.846 nan 8.250 nan 0.000 0.484 157 G N 1.641 110.401 108.800 -0.067 0.000 2.194 157 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 157 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 157 G C 0.279 175.008 174.900 -0.284 0.000 0.987 157 G CA 0.255 45.286 45.100 -0.115 0.000 0.635 157 G HN 0.558 nan 8.290 nan 0.000 0.520 158 S N -0.928 114.601 115.700 -0.285 0.000 2.747 158 S HA 0.843 5.313 4.470 -0.000 0.000 0.300 158 S C -0.546 173.769 174.600 -0.475 0.000 1.121 158 S CA -0.526 57.441 58.200 -0.390 0.000 0.995 158 S CB 1.026 64.151 63.200 -0.125 0.000 1.113 158 S HN 0.343 nan 8.310 nan 0.000 0.547 159 Y N 0.008 120.384 120.300 0.125 0.000 2.549 159 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 159 Y C 0.416 176.366 175.900 0.084 0.000 1.053 159 Y CA -0.787 57.388 58.100 0.125 0.000 1.105 159 Y CB 1.714 40.258 38.460 0.140 0.000 1.258 159 Y HN 0.423 nan 8.280 nan 0.000 0.478 160 S N 1.531 117.387 115.700 0.261 0.000 2.549 160 S HA 0.546 5.015 4.470 -0.000 0.000 0.280 160 S C -1.854 172.853 174.600 0.179 0.000 1.109 160 S CA -0.659 57.647 58.200 0.176 0.000 0.905 160 S CB 1.886 65.161 63.200 0.125 0.000 1.081 160 S HN 0.491 nan 8.310 nan 0.000 0.477 161 L N 2.470 123.798 121.223 0.176 0.000 2.296 161 L HA 0.730 5.070 4.340 -0.000 0.000 0.286 161 L C -0.766 176.231 176.870 0.212 0.000 1.023 161 L CA 0.220 55.157 54.840 0.163 0.000 0.812 161 L CB 1.402 43.502 42.059 0.067 0.000 1.223 161 L HN 0.564 nan 8.230 nan 0.000 0.421 162 S N 3.968 119.768 115.700 0.165 0.000 2.473 162 S HA 0.840 5.310 4.470 -0.000 0.000 0.307 162 S C -0.966 173.665 174.600 0.051 0.000 1.094 162 S CA -0.612 57.628 58.200 0.067 0.000 1.070 162 S CB 1.751 65.005 63.200 0.090 0.000 1.019 162 S HN 0.455 nan 8.310 nan 0.000 0.480 163 V N 2.705 122.617 119.914 -0.003 0.000 2.638 163 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 163 V C -0.045 176.045 176.094 -0.007 0.000 1.052 163 V CA -1.099 61.231 62.300 0.050 0.000 0.885 163 V CB 1.736 33.604 31.823 0.075 0.000 0.999 163 V HN 0.848 nan 8.190 nan 0.000 0.424 164 R N 2.576 123.088 120.500 0.020 0.000 2.351 164 R HA 0.338 4.678 4.340 -0.000 0.000 0.318 164 R C -0.625 175.696 176.300 0.035 0.000 1.055 164 R CA 0.255 56.361 56.100 0.011 0.000 0.968 164 R CB 0.237 30.549 30.300 0.021 0.000 0.974 164 R HN 0.863 nan 8.270 nan 0.000 0.439 165 D N 2.372 122.788 120.400 0.026 0.000 2.553 165 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 165 D C -1.829 174.535 176.300 0.106 0.000 1.062 165 D CA -0.490 53.544 54.000 0.057 0.000 1.085 165 D CB 0.919 41.734 40.800 0.024 0.000 1.350 165 D HN 0.455 nan 8.370 nan 0.000 0.575 166 Y N 0.855 121.146 120.300 -0.015 0.000 2.331 166 Y HA 0.257 4.807 4.550 -0.000 0.000 0.326 166 Y C -1.452 174.438 175.900 -0.016 0.000 1.020 166 Y CA -0.795 57.294 58.100 -0.018 0.000 1.136 166 Y CB 1.275 39.727 38.460 -0.013 0.000 1.157 166 Y HN 0.185 nan 8.280 nan 0.000 0.444 167 D N 8.185 128.410 120.400 -0.292 0.000 2.274 167 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 167 D C -2.005 174.143 176.300 -0.254 0.000 1.104 167 D CA -2.059 51.834 54.000 -0.179 0.000 0.840 167 D CB 2.510 43.211 40.800 -0.164 0.000 1.100 167 D HN 0.331 nan 8.370 nan 0.000 0.477 168 P HA -0.196 nan 4.420 nan 0.000 0.218 168 P C 1.032 178.318 177.300 -0.024 0.000 1.154 168 P CA 1.577 64.720 63.100 0.072 0.000 0.872 168 P CB 0.312 32.056 31.700 0.073 0.000 0.790 169 R N -0.756 119.703 120.500 -0.069 0.000 2.052 169 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 169 R C 2.475 178.693 176.300 -0.137 0.000 1.145 169 R CA 1.215 57.269 56.100 -0.075 0.000 0.952 169 R CB -0.773 29.493 30.300 -0.056 0.000 0.847 169 R HN 0.280 nan 8.270 nan 0.000 0.431 170 Q N -0.009 119.673 119.800 -0.196 0.000 2.398 170 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 170 Q C 0.742 176.535 176.000 -0.345 0.000 0.932 170 Q CA 0.385 56.047 55.803 -0.236 0.000 0.916 170 Q CB 0.786 29.399 28.738 -0.209 0.000 1.024 170 Q HN 0.479 nan 8.270 nan 0.000 0.504 171 G N 1.690 110.136 108.800 -0.590 0.000 2.498 171 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.245 171 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.245 171 G C -0.884 173.522 174.900 -0.823 0.000 1.204 171 G CA -0.356 44.129 45.100 -1.025 0.000 0.933 171 G HN 0.274 nan 8.290 nan 0.000 0.574 172 D N 2.460 122.629 120.400 -0.386 0.000 2.434 172 D HA 0.450 5.090 4.640 -0.000 0.000 0.252 172 D C 0.996 177.215 176.300 -0.135 0.000 1.185 172 D CA 1.596 55.525 54.000 -0.120 0.000 0.886 172 D CB 0.644 41.458 40.800 0.022 0.000 1.148 172 D HN 0.830 nan 8.370 nan 0.000 0.483 173 T N -1.692 112.800 114.554 -0.103 0.000 2.838 173 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 173 T C -0.432 174.218 174.700 -0.083 0.000 1.113 173 T CA -0.864 61.177 62.100 -0.098 0.000 1.008 173 T CB 1.609 70.410 68.868 -0.112 0.000 1.259 173 T HN 0.027 nan 8.240 nan 0.000 0.520 174 V N 1.629 121.474 119.914 -0.115 0.000 2.531 174 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 174 V C -0.665 175.221 176.094 -0.347 0.000 1.034 174 V CA -0.916 61.261 62.300 -0.205 0.000 0.865 174 V CB 1.920 33.621 31.823 -0.204 0.000 0.995 174 V HN 0.791 nan 8.190 nan 0.000 0.424 175 K N 3.557 123.739 120.400 -0.362 0.000 2.164 175 K HA 0.596 4.916 4.320 -0.000 0.000 0.258 175 K C -0.889 175.353 176.600 -0.597 0.000 0.951 175 K CA -0.650 55.384 56.287 -0.421 0.000 0.844 175 K CB 1.656 34.003 32.500 -0.256 0.000 1.099 175 K HN 0.696 nan 8.250 nan 0.000 0.435 176 H N 2.050 120.931 119.070 -0.315 0.000 2.489 176 H HA 0.328 4.884 4.556 -0.000 0.000 0.343 176 H C -0.851 174.242 175.328 -0.390 0.000 1.086 176 H CA -0.484 55.437 56.048 -0.212 0.000 1.198 176 H CB 1.127 30.823 29.762 -0.109 0.000 1.490 176 H HN 0.437 nan 8.280 nan 0.000 0.504 177 Y N 1.221 121.561 120.300 0.067 0.000 2.361 177 Y HA 0.190 4.740 4.550 -0.000 0.000 0.337 177 Y C 0.419 176.335 175.900 0.027 0.000 0.965 177 Y CA -1.055 57.056 58.100 0.018 0.000 1.091 177 Y CB 1.519 39.950 38.460 -0.049 0.000 1.182 177 Y HN 0.273 nan 8.280 nan 0.000 0.450 178 K N 4.131 124.625 120.400 0.156 0.000 2.368 178 K HA 0.270 4.590 4.320 -0.000 0.000 0.282 178 K C -0.421 176.226 176.600 0.079 0.000 1.035 178 K CA 0.066 56.410 56.287 0.095 0.000 0.973 178 K CB 0.905 33.435 32.500 0.050 0.000 0.957 178 K HN 0.686 nan 8.250 nan 0.000 0.474 179 I N 4.749 125.365 120.570 0.076 0.000 2.342 179 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 179 I C 0.841 176.961 176.117 0.004 0.000 1.010 179 I CA -0.565 60.767 61.300 0.053 0.000 1.308 179 I CB 0.699 38.763 38.000 0.107 0.000 1.400 179 I HN 0.252 nan 8.210 nan 0.000 0.488 188 Y N -0.368 120.154 120.300 0.370 0.000 2.592 188 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 188 Y C -1.022 175.026 175.900 0.247 0.000 1.136 188 Y CA -1.308 56.970 58.100 0.296 0.000 1.042 188 Y CB 0.882 39.422 38.460 0.132 0.000 1.325 188 Y HN 0.488 nan 8.280 nan 0.000 0.457 189 I N 1.030 121.787 120.570 0.312 0.000 2.729 189 I HA 0.074 4.244 4.170 -0.000 0.000 0.256 189 I C 0.683 176.988 176.117 0.314 0.000 1.115 189 I CA 0.670 62.069 61.300 0.165 0.000 1.446 189 I CB 0.447 38.484 38.000 0.062 0.000 1.176 189 I HN 0.611 nan 8.210 nan 0.000 0.446 190 S N 0.570 116.514 115.700 0.406 0.000 2.478 190 S HA 0.348 4.818 4.470 -0.000 0.000 0.312 190 S C -1.930 172.813 174.600 0.238 0.000 1.094 190 S CA -1.656 56.738 58.200 0.323 0.000 1.081 190 S CB 1.362 64.686 63.200 0.206 0.000 1.007 190 S HN -0.183 nan 8.310 nan 0.000 0.475 191 P HA -0.205 nan 4.420 nan 0.000 0.218 191 P C 1.515 178.675 177.300 -0.232 0.000 1.147 191 P CA 1.037 63.937 63.100 -0.333 0.000 0.827 191 P CB -0.041 31.534 31.700 -0.208 0.000 0.778 192 R N -0.696 119.741 120.500 -0.105 0.000 2.092 192 R HA 0.021 4.360 4.340 -0.000 0.000 0.231 192 R C -0.004 176.190 176.300 -0.176 0.000 1.119 192 R CA 1.279 57.315 56.100 -0.107 0.000 0.970 192 R CB -0.592 29.683 30.300 -0.042 0.000 0.864 192 R HN 0.047 nan 8.270 nan 0.000 0.440 193 S N 1.030 116.608 115.700 -0.204 0.000 2.594 193 S HA 0.222 4.692 4.470 -0.000 0.000 0.322 193 S C -0.825 173.390 174.600 -0.642 0.000 1.085 193 S CA -0.563 57.357 58.200 -0.466 0.000 1.116 193 S CB 1.994 64.903 63.200 -0.484 0.000 0.979 193 S HN 0.196 nan 8.310 nan 0.000 0.465 194 T N 3.186 117.318 114.554 -0.704 0.000 2.875 194 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 194 T C -1.100 173.134 174.700 -0.776 0.000 0.995 194 T CA -0.315 61.484 62.100 -0.503 0.000 1.060 194 T CB 0.075 68.787 68.868 -0.259 0.000 0.967 194 T HN 0.375 nan 8.240 nan 0.000 0.476 195 F N 1.834 121.843 119.950 0.098 0.000 2.540 195 F HA 0.431 4.958 4.527 -0.000 0.000 0.317 195 F C 1.408 177.292 175.800 0.141 0.000 1.104 195 F CA -0.905 57.156 58.000 0.102 0.000 0.913 195 F CB 1.991 41.059 39.000 0.113 0.000 1.170 195 F HN 0.540 nan 8.300 nan 0.000 0.450 196 S N 0.689 116.550 115.700 0.268 0.000 2.362 196 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 196 S C 0.856 175.614 174.600 0.263 0.000 1.032 196 S CA 1.422 59.724 58.200 0.170 0.000 0.973 196 S CB -0.150 63.118 63.200 0.113 0.000 0.849 196 S HN 0.798 nan 8.310 nan 0.000 0.465 197 T N -1.388 113.367 114.554 0.334 0.000 2.950 197 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 197 T C 1.084 175.986 174.700 0.336 0.000 1.035 197 T CA -0.764 61.569 62.100 0.388 0.000 1.028 197 T CB 1.047 70.055 68.868 0.233 0.000 1.109 197 T HN 0.126 nan 8.240 nan 0.000 0.514 198 L N 0.332 121.635 121.223 0.133 0.000 2.156 198 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 198 L C 3.079 179.755 176.870 -0.323 0.000 1.095 198 L CA 0.832 55.529 54.840 -0.240 0.000 0.770 198 L CB -0.426 41.407 42.059 -0.376 0.000 0.914 198 L HN 0.698 nan 8.230 nan 0.000 0.439 199 Q N 0.233 119.984 119.800 -0.082 0.000 2.135 199 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 199 Q C 1.976 177.891 176.000 -0.141 0.000 0.981 199 Q CA 1.667 57.435 55.803 -0.059 0.000 0.856 199 Q CB 0.037 28.887 28.738 0.187 0.000 0.902 199 Q HN 0.548 nan 8.270 nan 0.000 0.425 200 E N -0.361 119.792 120.200 -0.079 0.000 2.072 200 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 200 E C 2.061 178.347 176.600 -0.524 0.000 0.982 200 E CA 0.584 56.929 56.400 -0.091 0.000 0.803 200 E CB -0.060 29.739 29.700 0.166 0.000 0.755 200 E HN 0.181 nan 8.360 nan 0.000 0.453 201 L N 0.437 121.210 121.223 -0.750 0.000 1.956 201 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 201 L C 2.317 178.785 176.870 -0.669 0.000 1.073 201 L CA 1.679 55.815 54.840 -1.175 0.000 0.762 201 L CB -0.725 41.028 42.059 -0.509 0.000 0.889 201 L HN 0.063 nan 8.230 nan 0.000 0.433 202 V N 0.005 119.590 119.914 -0.548 0.000 2.278 202 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 202 V C 2.337 178.199 176.094 -0.388 0.000 1.062 202 V CA 2.204 64.175 62.300 -0.548 0.000 1.038 202 V CB -0.871 30.500 31.823 -0.754 0.000 0.646 202 V HN 0.536 nan 8.190 nan 0.000 0.447 203 D N -1.503 118.715 120.400 -0.303 0.000 2.144 203 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 203 D C 2.018 178.207 176.300 -0.185 0.000 0.984 203 D CA 1.650 55.542 54.000 -0.179 0.000 0.834 203 D CB -0.192 40.550 40.800 -0.097 0.000 0.955 203 D HN 0.701 nan 8.370 nan 0.000 0.465 204 H N -0.831 118.009 119.070 -0.384 0.000 2.326 204 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 204 H C 1.395 176.478 175.328 -0.407 0.000 1.081 204 H CA 1.600 57.406 56.048 -0.403 0.000 1.334 204 H CB -0.183 29.231 29.762 -0.580 0.000 1.385 204 H HN 0.113 nan 8.280 nan 0.000 0.504 205 Y N 0.626 120.805 120.300 -0.203 0.000 2.583 205 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 205 Y C 2.013 177.747 175.900 -0.276 0.000 1.157 205 Y CA 0.555 58.514 58.100 -0.236 0.000 1.315 205 Y CB 0.074 38.365 38.460 -0.283 0.000 1.021 205 Y HN 0.207 nan 8.280 nan 0.000 0.536 206 K N 0.365 120.665 120.400 -0.167 0.000 2.296 206 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 206 K C 0.766 177.306 176.600 -0.102 0.000 1.048 206 K CA 0.682 56.891 56.287 -0.131 0.000 0.966 206 K CB 0.176 32.614 32.500 -0.103 0.000 0.754 206 K HN -0.013 nan 8.250 nan 0.000 0.466 207 K N 0.618 120.928 120.400 -0.151 0.000 2.484 207 K HA 0.207 4.527 4.320 -0.000 0.000 0.226 207 K C -1.123 175.376 176.600 -0.169 0.000 1.031 207 K CA -0.171 56.034 56.287 -0.136 0.000 1.026 207 K CB 0.883 33.305 32.500 -0.129 0.000 1.412 207 K HN 0.229 nan 8.250 nan 0.000 0.492 208 G N 2.804 111.540 108.800 -0.106 0.000 2.895 208 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 208 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 208 G C -1.120 173.754 174.900 -0.043 0.000 1.108 208 G CA -0.794 44.258 45.100 -0.080 0.000 0.761 208 G HN 0.728 nan 8.290 nan 0.000 0.611 209 N N 1.394 120.103 118.700 0.015 0.000 2.437 209 N HA 0.290 5.030 4.740 -0.000 0.000 0.243 209 N C -0.414 175.170 175.510 0.123 0.000 1.041 209 N CA -0.528 52.573 53.050 0.086 0.000 0.940 209 N CB 1.932 40.447 38.487 0.045 0.000 1.133 209 N HN 0.466 nan 8.380 nan 0.000 0.506 210 D N 2.587 123.135 120.400 0.246 0.000 2.885 210 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 210 D C 1.268 177.709 176.300 0.234 0.000 1.129 210 D CA 0.585 54.741 54.000 0.259 0.000 0.991 210 D CB -0.950 40.081 40.800 0.385 0.000 1.137 210 D HN 0.879 nan 8.370 nan 0.000 0.459 211 G N 0.562 109.444 108.800 0.136 0.000 2.175 211 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 211 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 211 G C 0.447 175.377 174.900 0.051 0.000 0.982 211 G CA 0.037 45.194 45.100 0.095 0.000 0.641 211 G HN 0.425 nan 8.290 nan 0.000 0.527 212 L N 0.953 122.167 121.223 -0.016 0.000 2.452 212 L HA 0.201 4.541 4.340 -0.000 0.000 0.267 212 L C 2.736 179.618 176.870 0.020 0.000 1.188 212 L CA -0.135 54.624 54.840 -0.136 0.000 0.821 212 L CB 0.663 42.505 42.059 -0.361 0.000 1.102 212 L HN 0.563 nan 8.230 nan 0.000 0.470 213 C N 0.058 119.425 119.300 0.112 0.000 2.419 213 C HA -0.022 4.438 4.460 -0.000 0.000 0.283 213 C C 0.685 175.711 174.990 0.060 0.000 1.373 213 C CA 0.207 59.286 59.018 0.103 0.000 1.781 213 C CB -0.935 26.884 27.740 0.130 0.000 1.886 213 C HN 0.841 nan 8.230 nan 0.000 0.520 214 Q N 0.371 120.190 119.800 0.033 0.000 2.468 214 Q HA 0.378 4.718 4.340 -0.000 0.000 0.263 214 Q C -0.966 175.027 176.000 -0.011 0.000 0.979 214 Q CA -0.305 55.512 55.803 0.023 0.000 0.932 214 Q CB 1.149 29.911 28.738 0.040 0.000 1.462 214 Q HN 0.649 nan 8.270 nan 0.000 0.403 215 K N 2.700 123.097 120.400 -0.005 0.000 2.202 215 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 215 K C -0.570 176.007 176.600 -0.037 0.000 1.010 215 K CA -0.572 55.702 56.287 -0.022 0.000 0.940 215 K CB 0.610 33.102 32.500 -0.014 0.000 0.983 215 K HN 0.552 nan 8.250 nan 0.000 0.475 216 L N 2.980 124.141 121.223 -0.104 0.000 2.367 216 L HA 0.051 4.391 4.340 -0.000 0.000 0.275 216 L C 1.098 177.975 176.870 0.011 0.000 1.129 216 L CA -0.279 54.466 54.840 -0.158 0.000 0.839 216 L CB 1.125 42.803 42.059 -0.635 0.000 1.133 216 L HN 1.088 nan 8.230 nan 0.000 0.453 217 S N 2.841 118.657 115.700 0.194 0.000 3.096 217 S HA 0.254 4.724 4.470 -0.000 0.000 0.169 217 S C 0.195 174.996 174.600 0.334 0.000 0.736 217 S CA -0.267 58.049 58.200 0.193 0.000 0.976 217 S CB 0.628 63.906 63.200 0.129 0.000 0.705 217 S HN 0.324 nan 8.310 nan 0.000 0.666 218 V N 3.785 123.853 119.914 0.256 0.000 2.630 218 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 218 V C -2.744 173.297 176.094 -0.088 0.000 1.046 218 V CA -2.543 59.849 62.300 0.153 0.000 0.934 218 V CB 1.489 33.358 31.823 0.077 0.000 1.003 218 V HN 0.489 nan 8.190 nan 0.000 0.451 219 P HA 0.069 nan 4.420 nan 0.000 0.268 219 P C -0.360 176.793 177.300 -0.245 0.000 1.208 219 P CA -0.168 62.557 63.100 -0.624 0.000 0.777 219 P CB 0.200 31.742 31.700 -0.263 0.000 0.875 220 C N 4.667 123.815 119.300 -0.253 0.000 2.502 220 C HA -0.015 4.445 4.460 -0.000 0.000 0.404 220 C C 0.807 175.822 174.990 0.041 0.000 1.409 220 C CA -0.202 58.715 59.018 -0.168 0.000 1.648 220 C CB -1.435 26.013 27.740 -0.487 0.000 2.571 220 C HN 0.399 nan 8.230 nan 0.000 0.601 221 M N 6.103 125.718 119.600 0.026 0.000 2.269 221 M HA 0.088 4.568 4.480 -0.000 0.000 0.350 221 M C 0.624 177.025 176.300 0.168 0.000 1.429 221 M CA 1.018 56.366 55.300 0.080 0.000 1.063 221 M CB 0.122 32.747 32.600 0.041 0.000 1.841 221 M HN 0.777 nan 8.290 nan 0.000 0.455 222 S N 2.350 118.173 115.700 0.205 0.000 2.480 222 S HA 0.452 4.922 4.470 -0.000 0.000 0.286 222 S C 0.138 174.820 174.600 0.137 0.000 1.180 222 S CA -0.957 57.388 58.200 0.240 0.000 1.075 222 S CB 0.972 64.267 63.200 0.159 0.000 0.996 222 S HN 0.679 nan 8.310 nan 0.000 0.487 223 S N 2.301 118.052 115.700 0.084 0.000 2.562 223 S HA 0.350 4.820 4.470 -0.000 0.000 0.275 223 S C -0.126 174.364 174.600 -0.182 0.000 1.281 223 S CA -1.059 57.130 58.200 -0.018 0.000 1.045 223 S CB 0.613 63.797 63.200 -0.027 0.000 0.962 223 S HN 0.725 nan 8.310 nan 0.000 0.503 224 K N 2.219 122.455 120.400 -0.273 0.000 2.412 224 K HA 0.226 4.546 4.320 -0.000 0.000 0.281 224 K C -2.497 173.787 176.600 -0.526 0.000 1.027 224 K CA -1.226 54.678 56.287 -0.639 0.000 0.989 224 K CB -0.160 32.152 32.500 -0.314 0.000 0.935 224 K HN 0.317 nan 8.250 nan 0.000 0.475 225 P HA 0.020 nan 4.420 nan 0.000 0.274 225 P C -1.138 176.088 177.300 -0.124 0.000 1.246 225 P CA -0.496 62.367 63.100 -0.394 0.000 0.795 225 P CB 0.542 31.959 31.700 -0.471 0.000 1.006 226 Q N 1.205 120.998 119.800 -0.011 0.000 2.337 226 Q HA 0.040 4.380 4.340 -0.000 0.000 0.270 226 Q C -0.172 175.933 176.000 0.175 0.000 1.002 226 Q CA -0.111 55.751 55.803 0.098 0.000 0.888 226 Q CB 0.380 29.187 28.738 0.115 0.000 1.222 226 Q HN 0.231 nan 8.270 nan 0.000 0.400 227 K N 5.368 125.902 120.400 0.223 0.000 2.511 227 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 227 K C -2.080 174.628 176.600 0.180 0.000 1.008 227 K CA -0.850 55.561 56.287 0.207 0.000 1.050 227 K CB -0.141 32.513 32.500 0.256 0.000 0.889 227 K HN 0.512 nan 8.250 nan 0.000 0.484 228 P HA -0.072 nan 4.420 nan 0.000 0.272 228 P C -0.164 177.391 177.300 0.425 0.000 1.230 228 P CA -0.421 62.772 63.100 0.155 0.000 0.788 228 P CB 0.578 32.199 31.700 -0.132 0.000 0.949 229 W N 2.537 123.959 121.300 0.203 0.000 2.148 229 W HA 0.024 4.684 4.660 -0.000 0.000 0.347 229 W C 0.588 177.298 176.519 0.319 0.000 1.288 229 W CA -0.010 57.409 57.345 0.122 0.000 1.252 229 W CB 0.435 29.895 29.460 0.001 0.000 1.156 229 W HN 0.542 nan 8.180 nan 0.000 0.580 230 E N 3.921 123.787 120.200 -0.555 0.000 2.604 230 E HA -0.189 4.160 4.350 -0.000 0.000 0.267 230 E C -0.055 176.325 176.600 -0.365 0.000 0.970 230 E CA 0.429 56.360 56.400 -0.782 0.000 0.956 230 E CB 0.478 29.577 29.700 -1.001 0.000 0.939 230 E HN 0.328 nan 8.360 nan 0.000 0.465 231 K N 3.496 123.530 120.400 -0.611 0.000 2.448 231 K HA -0.091 4.229 4.320 -0.000 0.000 0.278 231 K C -0.600 175.900 176.600 -0.167 0.000 1.009 231 K CA 0.246 56.332 56.287 -0.336 0.000 0.995 231 K CB 0.352 32.470 32.500 -0.636 0.000 0.917 231 K HN 0.562 nan 8.250 nan 0.000 0.481 232 D N 1.748 122.158 120.400 0.016 0.000 2.708 232 D HA -0.212 4.428 4.640 -0.000 0.000 0.236 232 D C -0.710 175.658 176.300 0.113 0.000 1.146 232 D CA 1.365 55.407 54.000 0.070 0.000 0.662 232 D CB -1.083 39.720 40.800 0.005 0.000 1.059 232 D HN 0.587 nan 8.370 nan 0.000 0.428 233 A N -0.395 122.555 122.820 0.217 0.000 2.956 233 A HA 0.221 4.541 4.320 -0.000 0.000 0.294 233 A C 1.155 179.042 177.584 0.506 0.000 0.993 233 A CA -0.485 51.725 52.037 0.288 0.000 1.032 233 A CB -0.286 18.810 19.000 0.160 0.000 1.129 233 A HN 0.467 nan 8.150 nan 0.000 0.505 234 W N 0.810 122.235 121.300 0.208 0.000 2.407 234 W HA 0.051 4.711 4.660 -0.000 0.000 0.305 234 W C -0.289 176.287 176.519 0.095 0.000 1.196 234 W CA 1.121 58.540 57.345 0.124 0.000 1.311 234 W CB 0.235 29.741 29.460 0.077 0.000 1.135 234 W HN 0.424 nan 8.180 nan 0.000 0.514 235 E N 1.334 121.457 120.200 -0.127 0.000 2.156 235 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 235 E C -0.303 176.275 176.600 -0.036 0.000 0.965 235 E CA -0.395 55.871 56.400 -0.223 0.000 0.789 235 E CB 1.736 31.368 29.700 -0.113 0.000 1.098 235 E HN 0.134 nan 8.360 nan 0.000 0.397 236 I N -0.290 120.258 120.570 -0.037 0.000 2.892 236 I HA 0.661 4.831 4.170 -0.000 0.000 0.306 236 I C -2.619 173.518 176.117 0.035 0.000 1.078 236 I CA -2.973 58.372 61.300 0.075 0.000 1.032 236 I CB 2.005 40.129 38.000 0.207 0.000 1.229 236 I HN 0.239 nan 8.210 nan 0.000 0.435 237 P HA 0.265 nan 4.420 nan 0.000 0.278 237 P C -0.015 177.297 177.300 0.019 0.000 1.238 237 P CA -0.387 62.719 63.100 0.010 0.000 0.794 237 P CB 1.576 33.281 31.700 0.009 0.000 0.955 238 R N 1.113 121.586 120.500 -0.046 0.000 2.127 238 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 238 R C 1.468 177.771 176.300 0.006 0.000 1.134 238 R CA 1.676 57.741 56.100 -0.058 0.000 0.975 238 R CB -0.134 30.058 30.300 -0.180 0.000 0.865 238 R HN 0.454 nan 8.270 nan 0.000 0.447 239 E N -0.093 120.101 120.200 -0.009 0.000 2.219 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 239 E C 1.825 178.427 176.600 0.004 0.000 0.998 239 E CA 1.715 58.110 56.400 -0.009 0.000 0.818 239 E CB -0.184 29.504 29.700 -0.021 0.000 0.741 239 E HN 0.418 nan 8.360 nan 0.000 0.477 240 S N -0.401 115.324 115.700 0.040 0.000 2.469 240 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 240 S C 0.765 175.410 174.600 0.076 0.000 0.998 240 S CA 0.354 58.569 58.200 0.026 0.000 0.957 240 S CB -0.221 63.069 63.200 0.151 0.000 0.764 240 S HN 0.084 nan 8.310 nan 0.000 0.514 241 L N 1.012 122.310 121.223 0.126 0.000 2.331 241 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 241 L C -0.167 176.741 176.870 0.063 0.000 1.022 241 L CA -0.685 54.244 54.840 0.147 0.000 0.812 241 L CB 1.623 43.802 42.059 0.199 0.000 1.257 241 L HN -0.023 nan 8.230 nan 0.000 0.435 242 K N 4.048 124.480 120.400 0.053 0.000 2.450 242 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 242 K C -1.237 175.378 176.600 0.024 0.000 0.953 242 K CA -0.510 55.786 56.287 0.016 0.000 0.844 242 K CB 1.812 34.317 32.500 0.009 0.000 1.103 242 K HN 0.449 nan 8.250 nan 0.000 0.429 243 L N 4.028 125.219 121.223 -0.053 0.000 2.312 243 L HA 0.184 4.524 4.340 -0.000 0.000 0.287 243 L C 0.825 177.794 176.870 0.164 0.000 1.091 243 L CA 0.035 54.845 54.840 -0.050 0.000 0.846 243 L CB 0.343 42.062 42.059 -0.566 0.000 1.219 243 L HN 0.728 nan 8.230 nan 0.000 0.439 244 E N 2.015 122.384 120.200 0.281 0.000 2.216 244 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 244 E C 0.241 177.026 176.600 0.308 0.000 0.973 244 E CA 0.527 57.070 56.400 0.238 0.000 0.851 244 E CB 0.622 30.393 29.700 0.119 0.000 0.804 244 E HN 0.362 nan 8.360 nan 0.000 0.477 245 K N 0.988 121.602 120.400 0.357 0.000 2.565 245 K HA 0.163 4.483 4.320 -0.000 0.000 0.251 245 K C -1.518 174.935 176.600 -0.245 0.000 0.956 245 K CA -0.585 55.748 56.287 0.075 0.000 0.809 245 K CB 1.497 34.015 32.500 0.031 0.000 1.267 245 K HN -0.244 nan 8.250 nan 0.000 0.438 246 K N 5.243 125.126 120.400 -0.862 0.000 2.339 246 K HA 0.174 4.494 4.320 -0.000 0.000 0.286 246 K C 0.095 176.362 176.600 -0.555 0.000 1.050 246 K CA -0.061 55.442 56.287 -1.307 0.000 0.956 246 K CB 0.518 32.157 32.500 -1.434 0.000 0.990 246 K HN 0.661 nan 8.250 nan 0.000 0.475 247 L N 2.404 123.381 121.223 -0.409 0.000 2.470 247 L HA 0.284 4.624 4.340 -0.000 0.000 0.219 247 L C 1.008 177.782 176.870 -0.160 0.000 1.071 247 L CA -0.106 54.623 54.840 -0.185 0.000 0.850 247 L CB 0.669 42.689 42.059 -0.065 0.000 1.040 247 L HN 0.729 nan 8.230 nan 0.000 0.475 248 G N -0.194 108.490 108.800 -0.194 0.000 2.732 248 G HA2 0.700 4.660 3.960 -0.000 0.000 0.296 248 G HA3 0.700 4.660 3.960 -0.000 0.000 0.296 248 G C -1.995 172.841 174.900 -0.107 0.000 1.448 248 G CA 0.037 45.069 45.100 -0.113 0.000 0.911 248 G HN 0.022 nan 8.290 nan 0.000 0.528 249 A N -0.094 122.688 122.820 -0.063 0.000 2.488 249 A HA 1.027 5.347 4.320 -0.000 0.000 0.298 249 A C 0.146 177.721 177.584 -0.015 0.000 1.044 249 A CA 0.180 52.199 52.037 -0.031 0.000 0.693 249 A CB 1.844 20.820 19.000 -0.040 0.000 1.272 249 A HN 2.208 nan 8.150 nan 0.000 0.402 250 G N -0.645 108.154 108.800 -0.002 0.000 2.753 250 G HA2 0.412 4.372 3.960 -0.000 0.000 0.303 250 G HA3 0.412 4.372 3.960 -0.000 0.000 0.303 250 G C 0.385 175.235 174.900 -0.084 0.000 1.242 250 G CA 0.385 45.470 45.100 -0.025 0.000 0.810 250 G HN 0.691 nan 8.290 nan 0.000 0.515 251 Q N -1.210 118.464 119.800 -0.211 0.000 2.096 251 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 251 Q C 1.590 177.267 176.000 -0.539 0.000 0.982 251 Q CA 1.822 57.314 55.803 -0.519 0.000 0.850 251 Q CB -0.154 27.981 28.738 -1.005 0.000 0.901 251 Q HN 0.482 nan 8.270 nan 0.000 0.422 252 F N -1.107 118.853 119.950 0.016 0.000 2.695 252 F HA 0.373 4.900 4.527 0.000 0.000 0.303 252 F C 0.968 176.777 175.800 0.016 0.000 1.091 252 F CA 0.234 58.244 58.000 0.016 0.000 1.300 252 F CB 1.247 40.262 39.000 0.025 0.000 1.071 252 F HN 0.176 nan 8.300 nan 0.000 0.578 253 G N 0.175 109.050 108.800 0.125 0.000 2.302 253 G HA2 0.171 4.130 3.960 -0.000 0.000 0.264 253 G HA3 0.171 4.130 3.960 -0.000 0.000 0.264 253 G C -1.520 173.441 174.900 0.101 0.000 1.335 253 G CA -1.048 44.115 45.100 0.105 0.000 0.982 253 G HN 0.077 nan 8.290 nan 0.000 0.473 254 E N -1.652 118.624 120.200 0.127 0.000 2.392 254 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 254 E C -1.180 175.514 176.600 0.156 0.000 0.924 254 E CA -0.982 55.500 56.400 0.136 0.000 0.784 254 E CB 3.053 32.908 29.700 0.258 0.000 1.292 254 E HN 0.421 nan 8.360 nan 0.000 0.447 255 V N 1.202 121.160 119.914 0.073 0.000 2.604 255 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 255 V C -1.416 174.673 176.094 -0.009 0.000 1.043 255 V CA -0.750 61.604 62.300 0.090 0.000 0.888 255 V CB 1.005 32.845 31.823 0.029 0.000 0.995 255 V HN 0.601 nan 8.190 nan 0.000 0.429 256 W N 3.938 125.235 121.300 -0.004 0.000 2.883 256 W HA 0.614 5.274 4.660 -0.000 0.000 0.335 256 W C -0.088 176.486 176.519 0.091 0.000 1.083 256 W CA -0.741 56.615 57.345 0.018 0.000 1.233 256 W CB 1.891 31.326 29.460 -0.043 0.000 1.412 256 W HN 0.334 nan 8.180 nan 0.000 0.490 257 M N 3.543 123.332 119.600 0.315 0.000 2.228 257 M HA 0.600 5.080 4.480 -0.000 0.000 0.351 257 M C -0.533 175.900 176.300 0.221 0.000 1.233 257 M CA 0.583 56.043 55.300 0.267 0.000 1.129 257 M CB 0.166 32.847 32.600 0.135 0.000 1.604 257 M HN 0.640 nan 8.290 nan 0.000 0.457 258 A N 3.873 126.783 122.820 0.150 0.000 2.609 258 A HA 0.809 5.128 4.320 -0.000 0.000 0.291 258 A C -1.044 176.607 177.584 0.111 0.000 1.096 258 A CA -0.600 51.522 52.037 0.141 0.000 0.684 258 A CB 1.479 20.575 19.000 0.159 0.000 1.282 258 A HN 0.700 nan 8.150 nan 0.000 0.412 259 T N 0.867 115.490 114.554 0.115 0.000 2.841 259 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 259 T C -1.498 173.319 174.700 0.194 0.000 1.000 259 T CA -0.026 62.147 62.100 0.122 0.000 0.977 259 T CB 0.944 69.837 68.868 0.042 0.000 0.979 259 T HN 0.576 nan 8.240 nan 0.000 0.446 260 Y N 3.085 123.448 120.300 0.104 0.000 2.331 260 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 260 Y C 0.695 176.596 175.900 0.001 0.000 0.976 260 Y CA -1.039 57.125 58.100 0.107 0.000 1.137 260 Y CB 0.147 38.754 38.460 0.245 0.000 1.172 260 Y HN 0.907 nan 8.280 nan 0.000 0.478 261 N N 6.170 124.556 118.700 -0.524 0.000 2.702 261 N HA -0.361 4.379 4.740 -0.000 0.000 0.255 261 N C 0.227 175.501 175.510 -0.393 0.000 0.983 261 N CA 1.117 53.858 53.050 -0.517 0.000 0.768 261 N CB -0.321 37.716 38.487 -0.751 0.000 0.918 261 N HN 0.922 nan 8.380 nan 0.000 0.540 262 K N -3.220 117.008 120.400 -0.286 0.000 3.467 262 K HA -0.291 4.029 4.320 -0.000 0.000 0.375 262 K C 0.166 176.601 176.600 -0.276 0.000 0.589 262 K CA 1.824 57.903 56.287 -0.347 0.000 1.651 262 K CB -0.934 31.209 32.500 -0.595 0.000 1.135 262 K HN 0.463 nan 8.250 nan 0.000 0.459 263 H N -0.319 118.691 119.070 -0.101 0.000 2.672 263 H HA 0.254 4.810 4.556 -0.000 0.000 0.277 263 H C -0.306 175.006 175.328 -0.027 0.000 1.074 263 H CA 0.588 56.582 56.048 -0.091 0.000 1.173 263 H CB 1.143 30.807 29.762 -0.165 0.000 1.558 263 H HN 0.071 nan 8.280 nan 0.000 0.539 264 T N 1.184 115.829 114.554 0.152 0.000 2.881 264 T HA 0.182 4.532 4.350 -0.000 0.000 0.291 264 T C 0.034 174.856 174.700 0.204 0.000 0.990 264 T CA -0.748 61.472 62.100 0.201 0.000 0.976 264 T CB 2.457 71.499 68.868 0.290 0.000 0.970 264 T HN 0.040 nan 8.240 nan 0.000 0.438 265 K N 3.372 123.856 120.400 0.141 0.000 2.339 265 K HA 0.520 4.840 4.320 -0.000 0.000 0.286 265 K C -0.179 176.542 176.600 0.202 0.000 1.050 265 K CA -0.344 55.989 56.287 0.078 0.000 0.956 265 K CB 0.329 32.784 32.500 -0.074 0.000 0.990 265 K HN 0.540 nan 8.250 nan 0.000 0.475 266 V N -0.201 119.848 119.914 0.224 0.000 3.181 266 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 266 V C -1.084 175.229 176.094 0.365 0.000 1.214 266 V CA -1.189 61.311 62.300 0.334 0.000 1.053 266 V CB 1.607 33.632 31.823 0.336 0.000 1.069 266 V HN 0.781 nan 8.190 nan 0.000 0.441 267 A N 1.249 124.284 122.820 0.358 0.000 2.324 267 A HA 0.893 5.213 4.320 -0.000 0.000 0.330 267 A C -0.685 177.002 177.584 0.171 0.000 1.165 267 A CA -0.707 51.515 52.037 0.307 0.000 0.813 267 A CB 1.527 20.653 19.000 0.210 0.000 1.197 267 A HN 1.428 nan 8.150 nan 0.000 0.484 268 V N 2.561 122.568 119.914 0.154 0.000 2.487 268 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 268 V C 0.011 176.129 176.094 0.040 0.000 1.028 268 V CA -0.657 61.674 62.300 0.052 0.000 0.860 268 V CB 1.655 33.449 31.823 -0.049 0.000 0.991 268 V HN 0.932 nan 8.190 nan 0.000 0.427 269 K N 3.201 123.609 120.400 0.013 0.000 2.211 269 K HA 0.565 4.885 4.320 -0.000 0.000 0.275 269 K C 0.035 176.614 176.600 -0.035 0.000 1.024 269 K CA -0.322 55.983 56.287 0.029 0.000 0.887 269 K CB 1.240 33.776 32.500 0.061 0.000 1.084 269 K HN 0.852 nan 8.250 nan 0.000 0.463 270 T N 2.215 116.740 114.554 -0.049 0.000 2.799 270 T HA 0.428 4.778 4.350 -0.000 0.000 0.286 270 T C 0.049 174.784 174.700 0.057 0.000 0.973 270 T CA -1.033 61.038 62.100 -0.050 0.000 1.035 270 T CB 0.826 69.623 68.868 -0.120 0.000 0.932 270 T HN 0.335 nan 8.240 nan 0.000 0.469 271 M N 2.971 122.601 119.600 0.050 0.000 2.238 271 M HA 0.404 4.884 4.480 -0.000 0.000 0.350 271 M C 0.201 176.502 176.300 0.002 0.000 1.138 271 M CA -0.888 54.402 55.300 -0.016 0.000 1.040 271 M CB 1.273 33.734 32.600 -0.231 0.000 1.639 271 M HN 0.654 nan 8.290 nan 0.000 0.451 272 K N 3.197 123.619 120.400 0.035 0.000 2.368 272 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 272 K C -2.188 174.409 176.600 -0.004 0.000 1.035 272 K CA -1.397 54.905 56.287 0.024 0.000 0.973 272 K CB -0.066 32.453 32.500 0.031 0.000 0.957 272 K HN 0.326 nan 8.250 nan 0.000 0.474 273 P HA -0.097 nan 4.420 nan 0.000 0.261 273 P C -0.222 177.079 177.300 0.003 0.000 1.173 273 P CA 0.321 63.404 63.100 -0.029 0.000 0.760 273 P CB 0.692 32.378 31.700 -0.023 0.000 0.783 274 G N 0.762 109.568 108.800 0.009 0.000 3.222 274 G HA2 0.287 4.246 3.960 -0.000 0.000 0.263 274 G HA3 0.287 4.246 3.960 -0.000 0.000 0.263 274 G C 0.810 175.739 174.900 0.048 0.000 1.312 274 G CA -0.377 44.753 45.100 0.051 0.000 0.934 274 G HN 0.254 nan 8.290 nan 0.000 0.577 275 S N 0.038 115.779 115.700 0.069 0.000 2.419 275 S HA -0.080 4.389 4.470 -0.000 0.000 0.233 275 S C 1.618 176.251 174.600 0.055 0.000 1.016 275 S CA 1.398 59.633 58.200 0.058 0.000 0.974 275 S CB -0.722 62.518 63.200 0.066 0.000 0.786 275 S HN 0.572 nan 8.310 nan 0.000 0.492 276 M N 0.733 120.375 119.600 0.070 0.000 2.233 276 M HA 0.124 4.604 4.480 -0.000 0.000 0.307 276 M C 0.173 176.513 176.300 0.067 0.000 1.026 276 M CA 0.434 55.787 55.300 0.089 0.000 1.109 276 M CB 0.093 32.769 32.600 0.127 0.000 1.463 276 M HN -0.070 nan 8.290 nan 0.000 0.436 277 S N 0.873 116.625 115.700 0.086 0.000 2.475 277 S HA 0.418 4.888 4.470 -0.000 0.000 0.298 277 S C 0.901 175.555 174.600 0.091 0.000 1.119 277 S CA -1.041 57.199 58.200 0.066 0.000 1.085 277 S CB 1.456 64.690 63.200 0.057 0.000 1.028 277 S HN 0.639 nan 8.310 nan 0.000 0.489 278 V N 5.257 125.200 119.914 0.048 0.000 2.250 278 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 278 V C 2.466 178.620 176.094 0.100 0.000 1.060 278 V CA 2.633 64.959 62.300 0.043 0.000 1.030 278 V CB -1.049 30.777 31.823 0.005 0.000 0.643 278 V HN 0.997 nan 8.190 nan 0.000 0.445 279 E N 1.260 121.505 120.200 0.076 0.000 2.072 279 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 279 E C 2.140 178.794 176.600 0.089 0.000 0.985 279 E CA 1.362 57.808 56.400 0.076 0.000 0.801 279 E CB -0.509 29.220 29.700 0.050 0.000 0.750 279 E HN 0.516 nan 8.360 nan 0.000 0.452 280 A N 0.741 123.615 122.820 0.089 0.000 1.969 280 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 280 A C 1.944 179.579 177.584 0.087 0.000 1.169 280 A CA 0.966 53.046 52.037 0.072 0.000 0.635 280 A CB -0.787 18.249 19.000 0.061 0.000 0.810 280 A HN 0.407 nan 8.150 nan 0.000 0.445 281 F N 0.447 120.395 119.950 -0.002 0.000 2.146 281 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 281 F C 1.841 177.646 175.800 0.007 0.000 1.096 281 F CA 1.537 59.533 58.000 -0.008 0.000 1.275 281 F CB -0.091 38.905 39.000 -0.007 0.000 1.008 281 F HN 0.138 nan 8.300 nan 0.000 0.480 282 L N -0.317 121.036 121.223 0.217 0.000 2.093 282 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 282 L C 2.774 179.697 176.870 0.088 0.000 1.085 282 L CA 0.937 55.878 54.840 0.168 0.000 0.755 282 L CB -1.257 40.905 42.059 0.171 0.000 0.904 282 L HN 0.170 nan 8.230 nan 0.000 0.435 283 A N 0.169 123.016 122.820 0.045 0.000 1.940 283 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 283 A C 2.227 179.780 177.584 -0.052 0.000 1.176 283 A CA 2.147 54.189 52.037 0.009 0.000 0.631 283 A CB -0.440 18.563 19.000 0.005 0.000 0.814 283 A HN 0.412 nan 8.150 nan 0.000 0.446 284 E N -0.093 120.027 120.200 -0.132 0.000 2.046 284 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 284 E C 2.095 178.564 176.600 -0.218 0.000 0.982 284 E CA 1.397 57.666 56.400 -0.218 0.000 0.800 284 E CB -0.460 29.034 29.700 -0.344 0.000 0.756 284 E HN 0.456 nan 8.360 nan 0.000 0.449 285 A N 0.594 123.298 122.820 -0.193 0.000 1.908 285 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 285 A C 2.024 179.668 177.584 0.101 0.000 1.181 285 A CA 2.064 54.095 52.037 -0.010 0.000 0.627 285 A CB -0.957 18.118 19.000 0.126 0.000 0.818 285 A HN 0.335 nan 8.150 nan 0.000 0.445 286 N N -0.371 118.392 118.700 0.104 0.000 2.166 286 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 286 N C 1.429 176.843 175.510 -0.161 0.000 1.019 286 N CA 1.526 54.561 53.050 -0.026 0.000 0.856 286 N CB -0.236 38.283 38.487 0.053 0.000 0.993 286 N HN 0.296 nan 8.380 nan 0.000 0.426 287 V N 0.232 120.071 119.914 -0.124 0.000 2.488 287 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 287 V C 2.129 178.112 176.094 -0.184 0.000 1.046 287 V CA 1.038 63.259 62.300 -0.132 0.000 1.053 287 V CB -0.356 31.413 31.823 -0.090 0.000 0.679 287 V HN 0.308 nan 8.190 nan 0.000 0.458 288 M N 0.408 119.873 119.600 -0.226 0.000 2.159 288 M HA -0.133 4.346 4.480 -0.000 0.000 0.263 288 M C 2.218 178.420 176.300 -0.162 0.000 1.063 288 M CA 1.635 56.781 55.300 -0.256 0.000 1.110 288 M CB -1.150 31.261 32.600 -0.316 0.000 1.374 288 M HN 0.339 nan 8.290 nan 0.000 0.411 289 K N 0.977 121.252 120.400 -0.208 0.000 2.160 289 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 289 K C 1.723 178.198 176.600 -0.207 0.000 1.047 289 K CA 2.109 58.225 56.287 -0.285 0.000 0.930 289 K CB -0.614 31.422 32.500 -0.774 0.000 0.720 289 K HN 0.473 nan 8.250 nan 0.000 0.450 290 T N -2.000 112.451 114.554 -0.172 0.000 3.088 290 T HA 0.074 4.424 4.350 -0.000 0.000 0.259 290 T C 0.746 175.457 174.700 0.019 0.000 1.122 290 T CA 0.180 62.230 62.100 -0.084 0.000 1.095 290 T CB -0.116 68.709 68.868 -0.072 0.000 0.930 290 T HN 0.111 nan 8.240 nan 0.000 0.508 291 L N 2.048 123.299 121.223 0.047 0.000 2.556 291 L HA 0.405 4.745 4.340 -0.000 0.000 0.245 291 L C -0.063 176.960 176.870 0.254 0.000 1.174 291 L CA -0.473 54.503 54.840 0.227 0.000 1.117 291 L CB 0.362 42.529 42.059 0.180 0.000 1.409 291 L HN 0.214 nan 8.230 nan 0.000 0.411 292 Q N 1.544 121.422 119.800 0.131 0.000 2.222 292 Q HA 0.499 4.839 4.340 -0.000 0.000 0.252 292 Q C -0.773 175.105 176.000 -0.204 0.000 0.926 292 Q CA -0.512 55.281 55.803 -0.017 0.000 0.899 292 Q CB 2.292 31.013 28.738 -0.028 0.000 1.250 292 Q HN 0.307 nan 8.270 nan 0.000 0.441 293 H N 0.829 119.680 119.070 -0.366 0.000 3.094 293 H HA 0.036 4.592 4.556 -0.000 0.000 0.335 293 H C -0.646 174.503 175.328 -0.298 0.000 1.254 293 H CA -0.346 55.382 56.048 -0.532 0.000 1.240 293 H CB 1.748 30.841 29.762 -1.115 0.000 1.936 293 H HN 0.661 nan 8.280 nan 0.000 0.536 294 D N 1.656 121.715 120.400 -0.568 0.000 2.311 294 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 294 D C 0.833 177.095 176.300 -0.062 0.000 0.972 294 D CA 0.974 54.810 54.000 -0.273 0.000 0.887 294 D CB 0.476 41.084 40.800 -0.320 0.000 0.915 294 D HN 0.261 nan 8.370 nan 0.000 0.497 295 K N -0.143 120.355 120.400 0.163 0.000 2.414 295 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 295 K C 0.122 176.735 176.600 0.022 0.000 1.026 295 K CA -0.159 56.184 56.287 0.094 0.000 1.108 295 K CB 1.017 33.579 32.500 0.103 0.000 0.855 295 K HN 0.144 nan 8.250 nan 0.000 0.517 296 L N 0.778 122.011 121.223 0.017 0.000 2.341 296 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 296 L C 0.162 177.025 176.870 -0.012 0.000 1.005 296 L CA -1.101 53.743 54.840 0.007 0.000 0.818 296 L CB 2.294 44.375 42.059 0.038 0.000 1.259 296 L HN -0.267 nan 8.230 nan 0.000 0.418 297 V N 4.009 123.914 119.914 -0.015 0.000 2.720 297 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 297 V C 0.493 176.537 176.094 -0.085 0.000 1.071 297 V CA 0.134 62.402 62.300 -0.053 0.000 1.199 297 V CB 0.755 32.546 31.823 -0.053 0.000 0.900 297 V HN 0.587 nan 8.190 nan 0.000 0.494 298 K N 5.657 125.969 120.400 -0.147 0.000 2.378 298 K HA 0.184 4.504 4.320 -0.000 0.000 0.288 298 K C -0.581 175.799 176.600 -0.368 0.000 1.057 298 K CA -0.283 55.861 56.287 -0.239 0.000 0.971 298 K CB 0.467 32.788 32.500 -0.298 0.000 0.975 298 K HN 0.611 nan 8.250 nan 0.000 0.475 299 L N 6.285 127.375 121.223 -0.221 0.000 2.369 299 L HA 0.104 4.444 4.340 -0.000 0.000 0.279 299 L C 1.064 177.829 176.870 -0.176 0.000 1.108 299 L CA 0.632 55.379 54.840 -0.155 0.000 0.852 299 L CB 0.307 42.373 42.059 0.012 0.000 1.169 299 L HN 0.613 nan 8.230 nan 0.000 0.452 300 H N 4.191 123.114 119.070 -0.246 0.000 2.406 300 H HA 0.555 5.111 4.556 -0.000 0.000 0.304 300 H C 0.285 175.220 175.328 -0.655 0.000 1.042 300 H CA 0.738 56.376 56.048 -0.685 0.000 1.360 300 H CB 0.502 29.381 29.762 -1.470 0.000 1.448 300 H HN 0.638 nan 8.280 nan 0.000 0.553 301 A N -0.135 122.413 122.820 -0.453 0.000 2.564 301 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 301 A C -1.590 175.581 177.584 -0.688 0.000 1.102 301 A CA -0.208 51.452 52.037 -0.627 0.000 0.660 301 A CB 1.315 20.059 19.000 -0.426 0.000 1.283 301 A HN 0.022 nan 8.150 nan 0.000 0.430 302 V N 0.016 119.454 119.914 -0.793 0.000 2.971 302 V HA 0.662 4.781 4.120 -0.000 0.000 0.309 302 V C -1.378 174.527 176.094 -0.315 0.000 1.130 302 V CA -0.486 61.503 62.300 -0.518 0.000 0.964 302 V CB 2.160 33.597 31.823 -0.644 0.000 1.029 302 V HN 1.075 nan 8.190 nan 0.000 0.427 303 V N 5.221 125.042 119.914 -0.156 0.000 2.370 303 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 303 V C 1.262 177.268 176.094 -0.145 0.000 1.023 303 V CA 0.466 62.677 62.300 -0.147 0.000 0.857 303 V CB 1.321 33.037 31.823 -0.180 0.000 0.985 303 V HN 1.076 nan 8.190 nan 0.000 0.443 304 T N 0.865 115.342 114.554 -0.128 0.000 3.067 304 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 304 T C 0.786 175.433 174.700 -0.088 0.000 1.105 304 T CA 0.226 62.275 62.100 -0.085 0.000 1.104 304 T CB 0.143 68.977 68.868 -0.056 0.000 0.925 304 T HN 0.433 nan 8.240 nan 0.000 0.498 305 K N 2.113 122.439 120.400 -0.122 0.000 2.322 305 K HA 0.103 4.423 4.320 -0.000 0.000 0.283 305 K C -0.194 176.308 176.600 -0.162 0.000 1.042 305 K CA -0.177 56.033 56.287 -0.128 0.000 0.958 305 K CB 0.507 32.926 32.500 -0.135 0.000 0.984 305 K HN 0.341 nan 8.250 nan 0.000 0.473 306 E N 4.634 124.759 120.200 -0.125 0.000 2.415 306 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 306 E C -2.091 174.425 176.600 -0.140 0.000 0.995 306 E CA -1.454 54.872 56.400 -0.123 0.000 0.915 306 E CB 0.579 30.227 29.700 -0.086 0.000 0.951 306 E HN 0.401 nan 8.360 nan 0.000 0.449 307 P HA 0.170 nan 4.420 nan 0.000 0.285 307 P C -0.284 176.938 177.300 -0.129 0.000 1.259 307 P CA -0.418 62.627 63.100 -0.093 0.000 0.794 307 P CB 0.556 32.267 31.700 0.017 0.000 0.940 308 I N 3.288 123.786 120.570 -0.120 0.000 2.683 308 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 308 I C 0.236 176.441 176.117 0.148 0.000 1.175 308 I CA 0.424 61.661 61.300 -0.104 0.000 1.429 308 I CB -0.840 37.000 38.000 -0.267 0.000 1.371 308 I HN 0.318 nan 8.210 nan 0.000 0.569 309 Y N 5.503 125.745 120.300 -0.097 0.000 2.377 309 Y HA 0.500 5.049 4.550 -0.000 0.000 0.339 309 Y C 0.324 176.191 175.900 -0.055 0.000 1.011 309 Y CA -1.428 56.633 58.100 -0.064 0.000 1.093 309 Y CB 1.666 40.087 38.460 -0.066 0.000 1.201 309 Y HN 0.225 nan 8.280 nan 0.000 0.455 310 I N 5.283 125.922 120.570 0.115 0.000 2.433 310 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 310 I C -0.684 175.432 176.117 -0.002 0.000 1.001 310 I CA -0.987 60.339 61.300 0.044 0.000 1.119 310 I CB 1.535 39.588 38.000 0.088 0.000 1.289 310 I HN 0.382 nan 8.210 nan 0.000 0.438 311 I N 5.708 126.232 120.570 -0.078 0.000 2.362 311 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 311 I C 0.635 176.667 176.117 -0.142 0.000 0.994 311 I CA -0.028 61.217 61.300 -0.092 0.000 1.158 311 I CB 1.762 39.663 38.000 -0.166 0.000 1.315 311 I HN 0.654 nan 8.210 nan 0.000 0.451 312 T N 1.668 116.176 114.554 -0.076 0.000 2.926 312 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 312 T C -0.218 174.460 174.700 -0.036 0.000 1.054 312 T CA -1.005 60.993 62.100 -0.170 0.000 1.015 312 T CB 1.355 70.149 68.868 -0.124 0.000 1.167 312 T HN 0.620 nan 8.240 nan 0.000 0.526 313 E N 0.508 120.607 120.200 -0.167 0.000 2.436 313 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 313 E C -1.166 175.524 176.600 0.150 0.000 1.063 313 E CA -0.671 55.807 56.400 0.130 0.000 0.944 313 E CB 0.232 29.976 29.700 0.073 0.000 0.950 313 E HN 0.537 nan 8.360 nan 0.000 0.444 314 F N 2.947 122.955 119.950 0.097 0.000 2.411 314 F HA 0.259 4.786 4.527 -0.000 0.000 0.350 314 F C -0.323 175.500 175.800 0.038 0.000 1.114 314 F CA -0.936 57.104 58.000 0.068 0.000 1.135 314 F CB 1.066 40.120 39.000 0.090 0.000 1.120 314 F HN 0.365 nan 8.300 nan 0.000 0.495 315 M N 7.068 126.303 119.600 -0.607 0.000 2.080 315 M HA 0.268 4.748 4.480 -0.000 0.000 0.350 315 M C 0.998 176.994 176.300 -0.506 0.000 1.143 315 M CA -0.274 54.786 55.300 -0.400 0.000 1.064 315 M CB 0.620 33.038 32.600 -0.304 0.000 1.429 315 M HN 0.853 nan 8.290 nan 0.000 0.418 316 A N 3.440 126.172 122.820 -0.146 0.000 1.986 316 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 316 A C 1.876 179.448 177.584 -0.020 0.000 1.171 316 A CA 1.776 53.855 52.037 0.071 0.000 0.640 316 A CB -0.116 18.977 19.000 0.154 0.000 0.811 316 A HN 0.689 nan 8.150 nan 0.000 0.451 317 K N -1.331 118.998 120.400 -0.119 0.000 2.387 317 K HA 0.362 4.682 4.320 -0.000 0.000 0.198 317 K C 1.040 177.586 176.600 -0.091 0.000 1.022 317 K CA 0.685 56.917 56.287 -0.092 0.000 1.128 317 K CB 0.085 32.446 32.500 -0.232 0.000 0.853 317 K HN 0.670 nan 8.250 nan 0.000 0.523 318 G N 0.372 109.070 108.800 -0.171 0.000 2.528 318 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.262 318 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.262 318 G C -0.194 174.633 174.900 -0.122 0.000 1.200 318 G CA -0.058 44.951 45.100 -0.151 0.000 0.951 318 G HN 0.450 nan 8.290 nan 0.000 0.566 319 S N -0.398 115.263 115.700 -0.065 0.000 2.632 319 S HA 0.563 5.032 4.470 -0.000 0.000 0.271 319 S C 1.379 175.973 174.600 -0.009 0.000 1.260 319 S CA 0.313 58.481 58.200 -0.053 0.000 1.010 319 S CB 1.769 64.946 63.200 -0.037 0.000 0.965 319 S HN 1.801 nan 8.310 nan 0.000 0.534 320 L N 1.891 123.095 121.223 -0.033 0.000 2.083 320 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 320 L C 2.088 179.000 176.870 0.070 0.000 1.083 320 L CA 1.537 56.377 54.840 -0.001 0.000 0.752 320 L CB -1.112 40.905 42.059 -0.070 0.000 0.899 320 L HN 0.858 nan 8.230 nan 0.000 0.433 321 L N -0.459 120.791 121.223 0.044 0.000 2.012 321 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 321 L C 2.036 178.945 176.870 0.065 0.000 1.073 321 L CA 2.047 56.923 54.840 0.060 0.000 0.748 321 L CB -0.932 41.156 42.059 0.050 0.000 0.891 321 L HN 0.318 nan 8.230 nan 0.000 0.431 322 D N -1.357 119.080 120.400 0.063 0.000 2.149 322 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 322 D C 1.987 178.338 176.300 0.085 0.000 0.972 322 D CA 1.151 55.187 54.000 0.060 0.000 0.835 322 D CB -0.203 40.629 40.800 0.052 0.000 0.966 322 D HN 0.387 nan 8.370 nan 0.000 0.476 323 F N 1.643 121.578 119.950 -0.026 0.000 2.102 323 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 323 F C 2.094 177.911 175.800 0.028 0.000 1.105 323 F CA 1.103 59.089 58.000 -0.023 0.000 1.239 323 F CB -0.472 38.475 39.000 -0.088 0.000 0.991 323 F HN -0.141 nan 8.300 nan 0.000 0.474 324 L N 0.058 121.230 121.223 -0.085 0.000 2.127 324 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 324 L C 2.222 179.073 176.870 -0.031 0.000 1.089 324 L CA 1.646 56.441 54.840 -0.075 0.000 0.757 324 L CB -0.650 41.454 42.059 0.075 0.000 0.899 324 L HN 0.119 nan 8.230 nan 0.000 0.434 325 K N -0.289 120.097 120.400 -0.023 0.000 2.365 325 K HA 0.000 4.320 4.320 -0.000 0.000 0.197 325 K C 1.130 177.692 176.600 -0.063 0.000 1.042 325 K CA 0.299 56.579 56.287 -0.012 0.000 0.987 325 K CB 0.062 32.573 32.500 0.017 0.000 0.779 325 K HN 0.327 nan 8.250 nan 0.000 0.484 326 S N 0.847 116.478 115.700 -0.116 0.000 2.600 326 S HA 0.015 4.485 4.470 -0.000 0.000 0.265 326 S C 0.584 175.099 174.600 -0.142 0.000 1.325 326 S CA -0.662 57.472 58.200 -0.111 0.000 1.002 326 S CB 0.915 64.055 63.200 -0.099 0.000 0.921 326 S HN 0.000 nan 8.310 nan 0.000 0.554 327 D N 0.822 121.168 120.400 -0.090 0.000 2.133 327 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 327 D C 1.720 177.963 176.300 -0.096 0.000 0.997 327 D CA 1.858 55.810 54.000 -0.081 0.000 0.840 327 D CB -0.457 40.318 40.800 -0.041 0.000 0.947 327 D HN 0.881 nan 8.370 nan 0.000 0.452 328 E N 0.172 120.317 120.200 -0.091 0.000 2.110 328 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 328 E C 2.138 178.613 176.600 -0.209 0.000 0.988 328 E CA 1.240 57.602 56.400 -0.063 0.000 0.804 328 E CB -0.222 29.526 29.700 0.081 0.000 0.745 328 E HN 0.285 nan 8.360 nan 0.000 0.458 329 G N 0.349 108.823 108.800 -0.544 0.000 2.408 329 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 329 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 329 G C 1.656 176.493 174.900 -0.104 0.000 1.150 329 G CA 0.937 45.625 45.100 -0.687 0.000 0.776 329 G HN 0.411 nan 8.290 nan 0.000 0.542 330 S N 0.135 115.745 115.700 -0.150 0.000 2.555 330 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 330 S C 1.723 176.213 174.600 -0.183 0.000 0.978 330 S CA 0.693 58.726 58.200 -0.278 0.000 0.934 330 S CB -0.032 62.978 63.200 -0.317 0.000 0.766 330 S HN 0.391 nan 8.310 nan 0.000 0.533 331 K N 0.542 120.913 120.400 -0.049 0.000 2.374 331 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 331 K C -0.132 176.522 176.600 0.091 0.000 1.023 331 K CA -0.004 56.288 56.287 0.007 0.000 1.103 331 K CB 0.152 32.660 32.500 0.013 0.000 0.848 331 K HN 0.397 nan 8.250 nan 0.000 0.528 332 Q N 2.244 122.154 119.800 0.184 0.000 2.295 332 Q HA 0.179 4.519 4.340 -0.000 0.000 0.259 332 Q C -2.188 173.925 176.000 0.189 0.000 0.976 332 Q CA -1.791 54.139 55.803 0.210 0.000 0.923 332 Q CB 0.621 29.551 28.738 0.320 0.000 1.185 332 Q HN 0.138 nan 8.270 nan 0.000 0.410 333 P HA 0.054 nan 4.420 nan 0.000 0.277 333 P C 0.766 178.078 177.300 0.020 0.000 1.271 333 P CA -0.584 62.558 63.100 0.069 0.000 0.795 333 P CB 1.030 32.741 31.700 0.020 0.000 1.101 334 L N 1.861 123.102 121.223 0.029 0.000 2.013 334 L HA -0.114 4.225 4.340 -0.000 0.000 0.212 334 L C -0.899 175.960 176.870 -0.018 0.000 1.073 334 L CA 2.745 57.586 54.840 0.002 0.000 0.753 334 L CB -2.466 39.625 42.059 0.054 0.000 0.890 334 L HN 0.318 nan 8.230 nan 0.000 0.432 335 P HA -0.188 nan 4.420 nan 0.000 0.216 335 P C 1.464 178.699 177.300 -0.108 0.000 1.150 335 P CA 1.380 64.490 63.100 0.016 0.000 0.843 335 P CB -0.110 31.485 31.700 -0.176 0.000 0.787 336 K N -0.350 119.925 120.400 -0.208 0.000 2.057 336 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 336 K C 2.097 178.197 176.600 -0.833 0.000 1.049 336 K CA 1.157 57.171 56.287 -0.455 0.000 0.931 336 K CB -1.008 31.268 32.500 -0.374 0.000 0.714 336 K HN 0.227 nan 8.250 nan 0.000 0.440 337 L N 0.455 121.367 121.223 -0.519 0.000 2.083 337 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 337 L C 2.379 179.092 176.870 -0.262 0.000 1.083 337 L CA 0.936 55.548 54.840 -0.381 0.000 0.752 337 L CB -0.399 41.539 42.059 -0.201 0.000 0.899 337 L HN 0.100 nan 8.230 nan 0.000 0.433 338 I N -0.131 120.299 120.570 -0.233 0.000 2.315 338 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 338 I C 2.172 178.211 176.117 -0.129 0.000 1.117 338 I CA 1.353 62.531 61.300 -0.203 0.000 1.404 338 I CB -0.336 37.506 38.000 -0.264 0.000 1.071 338 I HN 0.263 nan 8.210 nan 0.000 0.419 339 D N 0.854 121.155 120.400 -0.164 0.000 2.123 339 D HA -0.210 4.429 4.640 -0.000 0.000 0.196 339 D C 2.038 178.346 176.300 0.013 0.000 0.992 339 D CA 1.606 55.547 54.000 -0.098 0.000 0.833 339 D CB -0.003 40.713 40.800 -0.140 0.000 0.954 339 D HN 0.130 nan 8.370 nan 0.000 0.455 340 F N 0.931 120.886 119.950 0.007 0.000 2.065 340 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 340 F C 2.868 178.679 175.800 0.018 0.000 1.112 340 F CA 1.037 59.040 58.000 0.006 0.000 1.212 340 F CB -1.308 37.695 39.000 0.005 0.000 0.975 340 F HN -0.068 nan 8.300 nan 0.000 0.476 341 S N 0.168 115.983 115.700 0.191 0.000 2.370 341 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 341 S C 2.354 177.093 174.600 0.231 0.000 1.033 341 S CA 1.130 59.425 58.200 0.159 0.000 1.011 341 S CB -0.856 62.361 63.200 0.030 0.000 0.852 341 S HN 0.387 nan 8.310 nan 0.000 0.457 342 A N 1.255 124.153 122.820 0.130 0.000 1.972 342 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 342 A C 2.118 179.757 177.584 0.093 0.000 1.169 342 A CA 1.288 53.384 52.037 0.097 0.000 0.635 342 A CB -0.525 18.504 19.000 0.048 0.000 0.810 342 A HN 0.558 nan 8.150 nan 0.000 0.446 343 Q N -0.630 119.237 119.800 0.112 0.000 2.079 343 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 343 Q C 1.966 178.005 176.000 0.066 0.000 0.974 343 Q CA 1.459 57.314 55.803 0.088 0.000 0.840 343 Q CB -0.280 28.520 28.738 0.102 0.000 0.898 343 Q HN 0.758 nan 8.270 nan 0.000 0.430 344 I N 0.648 121.285 120.570 0.111 0.000 2.202 344 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 344 I C 2.476 178.611 176.117 0.030 0.000 1.091 344 I CA 0.903 62.264 61.300 0.100 0.000 1.368 344 I CB -0.473 37.648 38.000 0.203 0.000 1.058 344 I HN 0.122 nan 8.210 nan 0.000 0.410 345 A N 0.428 123.298 122.820 0.082 0.000 1.917 345 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 345 A C 2.352 179.837 177.584 -0.164 0.000 1.182 345 A CA 2.279 54.208 52.037 -0.181 0.000 0.633 345 A CB -0.807 18.108 19.000 -0.140 0.000 0.819 345 A HN 0.539 nan 8.150 nan 0.000 0.448 346 E N -0.686 119.474 120.200 -0.068 0.000 2.085 346 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 346 E C 2.074 178.581 176.600 -0.155 0.000 0.994 346 E CA 1.105 57.473 56.400 -0.052 0.000 0.801 346 E CB -0.429 29.288 29.700 0.029 0.000 0.743 346 E HN 0.542 nan 8.360 nan 0.000 0.453 347 G N 0.759 109.446 108.800 -0.188 0.000 2.422 347 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 347 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 347 G C 1.500 176.180 174.900 -0.367 0.000 1.146 347 G CA 0.718 45.632 45.100 -0.310 0.000 0.769 347 G HN 0.171 nan 8.290 nan 0.000 0.547 348 M N 1.118 120.422 119.600 -0.495 0.000 2.254 348 M HA 0.156 4.636 4.480 -0.000 0.000 0.265 348 M C 2.972 178.892 176.300 -0.633 0.000 1.066 348 M CA 0.938 55.728 55.300 -0.850 0.000 1.123 348 M CB -1.142 30.378 32.600 -1.799 0.000 1.388 348 M HN 0.308 nan 8.290 nan 0.000 0.425 349 A N -0.029 122.597 122.820 -0.324 0.000 1.940 349 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 349 A C 2.112 179.656 177.584 -0.066 0.000 1.176 349 A CA 1.468 53.466 52.037 -0.066 0.000 0.631 349 A CB -1.069 17.935 19.000 0.006 0.000 0.814 349 A HN 0.449 nan 8.150 nan 0.000 0.446 350 F N 0.675 120.450 119.950 -0.291 0.000 2.102 350 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 350 F C 1.928 177.592 175.800 -0.227 0.000 1.105 350 F CA 1.702 59.530 58.000 -0.287 0.000 1.239 350 F CB -0.278 38.362 39.000 -0.600 0.000 0.991 350 F HN 0.183 nan 8.300 nan 0.000 0.474 351 I N 0.475 120.806 120.570 -0.398 0.000 2.179 351 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 351 I C 2.559 178.550 176.117 -0.211 0.000 1.088 351 I CA 1.938 62.961 61.300 -0.462 0.000 1.357 351 I CB -0.751 36.908 38.000 -0.569 0.000 1.051 351 I HN 0.292 nan 8.210 nan 0.000 0.409 352 E N 0.753 120.877 120.200 -0.126 0.000 2.070 352 E HA -0.346 4.004 4.350 -0.000 0.000 0.197 352 E C 2.182 178.766 176.600 -0.028 0.000 1.004 352 E CA 1.724 58.132 56.400 0.014 0.000 0.805 352 E CB -0.018 29.778 29.700 0.160 0.000 0.744 352 E HN 0.324 nan 8.360 nan 0.000 0.451 353 Q N 0.293 120.048 119.800 -0.076 0.000 2.167 353 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 353 Q C 1.758 177.702 176.000 -0.094 0.000 0.970 353 Q CA 1.193 56.959 55.803 -0.062 0.000 0.855 353 Q CB 0.097 28.812 28.738 -0.037 0.000 0.911 353 Q HN 0.089 nan 8.270 nan 0.000 0.438 354 R N 0.524 120.920 120.500 -0.173 0.000 2.307 354 R HA 0.082 4.421 4.340 -0.000 0.000 0.199 354 R C 0.071 176.361 176.300 -0.018 0.000 1.000 354 R CA 0.398 56.450 56.100 -0.080 0.000 1.023 354 R CB -0.384 29.838 30.300 -0.131 0.000 0.908 354 R HN 0.359 nan 8.270 nan 0.000 0.473 355 N N -0.554 118.118 118.700 -0.046 0.000 2.815 355 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 355 N C -0.872 174.527 175.510 -0.185 0.000 1.114 355 N CA 0.840 53.828 53.050 -0.104 0.000 0.717 355 N CB -1.363 37.032 38.487 -0.153 0.000 1.074 355 N HN 0.248 nan 8.380 nan 0.000 0.555 356 Y N 0.011 120.312 120.300 0.001 0.000 2.593 356 Y HA 0.716 5.266 4.550 -0.000 0.000 0.330 356 Y C 0.847 176.810 175.900 0.106 0.000 1.223 356 Y CA -0.540 57.616 58.100 0.095 0.000 1.350 356 Y CB 0.918 39.535 38.460 0.261 0.000 1.499 356 Y HN -0.060 nan 8.280 nan 0.000 0.554 357 I N -0.493 120.308 120.570 0.385 0.000 2.619 357 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 357 I C 0.487 176.821 176.117 0.362 0.000 1.100 357 I CA -0.411 61.067 61.300 0.296 0.000 1.043 357 I CB 1.796 39.936 38.000 0.233 0.000 1.239 357 I HN 0.693 nan 8.210 nan 0.000 0.420 358 H N 6.084 125.283 119.070 0.215 0.000 2.329 358 H HA 0.009 4.565 4.556 -0.000 0.000 0.306 358 H C 1.145 176.557 175.328 0.141 0.000 1.062 358 H CA 2.156 58.341 56.048 0.227 0.000 1.364 358 H CB 0.528 30.354 29.762 0.106 0.000 1.409 358 H HN 0.682 nan 8.280 nan 0.000 0.519 359 R N 0.019 120.718 120.500 0.332 0.000 3.977 359 R HA -0.186 4.154 4.340 -0.000 0.000 0.428 359 R C -0.797 175.637 176.300 0.223 0.000 1.079 359 R CA 1.734 57.955 56.100 0.201 0.000 1.269 359 R CB -2.250 27.967 30.300 -0.139 0.000 1.856 359 R HN 0.346 nan 8.270 nan 0.000 0.551 360 D N 0.391 121.054 120.400 0.438 0.000 2.945 360 D HA 0.296 4.936 4.640 -0.000 0.000 0.340 360 D C -0.867 175.524 176.300 0.152 0.000 1.240 360 D CA -0.410 53.744 54.000 0.256 0.000 0.749 360 D CB 0.414 41.295 40.800 0.135 0.000 1.217 360 D HN 0.295 nan 8.370 nan 0.000 0.514 361 L N 2.750 124.012 121.223 0.064 0.000 2.315 361 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 361 L C 0.192 177.049 176.870 -0.021 0.000 1.089 361 L CA 0.135 54.915 54.840 -0.100 0.000 0.833 361 L CB 0.146 42.228 42.059 0.037 0.000 1.170 361 L HN 0.336 nan 8.230 nan 0.000 0.442 362 R N 2.586 123.003 120.500 -0.139 0.000 2.752 362 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 362 R C -0.173 176.059 176.300 -0.112 0.000 1.024 362 R CA -0.321 55.661 56.100 -0.197 0.000 0.866 362 R CB 0.837 30.543 30.300 -0.990 0.000 1.278 362 R HN 0.320 nan 8.270 nan 0.000 0.473 363 A N 0.607 123.420 122.820 -0.011 0.000 2.015 363 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 363 A C 2.128 179.687 177.584 -0.042 0.000 1.163 363 A CA 1.779 53.819 52.037 0.005 0.000 0.646 363 A CB -0.820 18.227 19.000 0.077 0.000 0.806 363 A HN 0.810 nan 8.150 nan 0.000 0.448 364 A N 0.161 122.924 122.820 -0.095 0.000 2.024 364 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 364 A C 1.382 178.921 177.584 -0.076 0.000 1.164 364 A CA 1.479 53.463 52.037 -0.089 0.000 0.643 364 A CB -0.356 18.565 19.000 -0.132 0.000 0.806 364 A HN 0.513 nan 8.150 nan 0.000 0.451 365 N N -0.016 118.633 118.700 -0.084 0.000 2.273 365 N HA 0.212 4.952 4.740 -0.000 0.000 0.231 365 N C -0.666 174.817 175.510 -0.046 0.000 1.134 365 N CA 0.119 53.144 53.050 -0.042 0.000 0.856 365 N CB 0.640 39.129 38.487 0.003 0.000 1.068 365 N HN 0.271 nan 8.380 nan 0.000 0.510 366 I N 1.390 121.923 120.570 -0.062 0.000 2.441 366 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 366 I C 0.222 176.285 176.117 -0.091 0.000 0.994 366 I CA -0.622 60.636 61.300 -0.071 0.000 1.144 366 I CB 1.671 39.628 38.000 -0.072 0.000 1.314 366 I HN -0.222 nan 8.210 nan 0.000 0.445 367 L N 5.508 126.666 121.223 -0.109 0.000 2.330 367 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 367 L C -0.542 176.212 176.870 -0.193 0.000 1.013 367 L CA -1.034 53.718 54.840 -0.146 0.000 0.816 367 L CB 2.260 44.233 42.059 -0.143 0.000 1.287 367 L HN 0.207 nan 8.230 nan 0.000 0.435 368 V N 0.363 120.130 119.914 -0.245 0.000 2.540 368 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 368 V C 0.127 176.054 176.094 -0.278 0.000 1.035 368 V CA -0.649 61.451 62.300 -0.334 0.000 0.873 368 V CB 1.741 33.225 31.823 -0.563 0.000 0.992 368 V HN 0.932 nan 8.190 nan 0.000 0.428 369 S N 3.682 119.249 115.700 -0.222 0.000 2.686 369 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 369 S C 1.462 175.977 174.600 -0.143 0.000 1.194 369 S CA 0.096 58.210 58.200 -0.144 0.000 0.990 369 S CB 1.524 64.673 63.200 -0.086 0.000 1.029 369 S HN 1.174 nan 8.310 nan 0.000 0.560 370 A N 0.930 123.713 122.820 -0.060 0.000 1.940 370 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 370 A C 2.106 179.666 177.584 -0.041 0.000 1.176 370 A CA 1.858 53.875 52.037 -0.033 0.000 0.631 370 A CB -1.332 17.680 19.000 0.021 0.000 0.814 370 A HN 0.772 nan 8.150 nan 0.000 0.446 371 S N -0.979 114.698 115.700 -0.038 0.000 2.631 371 S HA 0.325 4.795 4.470 -0.000 0.000 0.217 371 S C 0.433 175.016 174.600 -0.029 0.000 0.958 371 S CA 0.318 58.506 58.200 -0.019 0.000 0.920 371 S CB -0.487 62.708 63.200 -0.008 0.000 0.776 371 S HN 0.543 nan 8.310 nan 0.000 0.517 372 L N -0.006 121.154 121.223 -0.105 0.000 3.938 372 L HA -0.142 4.198 4.340 -0.000 0.000 0.405 372 L C -0.472 176.359 176.870 -0.064 0.000 1.202 372 L CA -0.455 54.300 54.840 -0.142 0.000 0.920 372 L CB -2.152 39.922 42.059 0.025 0.000 2.054 372 L HN 0.080 nan 8.230 nan 0.000 0.815 373 V N 0.018 119.881 119.914 -0.084 0.000 2.498 373 V HA 0.210 4.330 4.120 -0.000 0.000 0.279 373 V C 0.845 176.871 176.094 -0.112 0.000 1.048 373 V CA -0.269 62.000 62.300 -0.051 0.000 0.967 373 V CB 1.503 33.302 31.823 -0.040 0.000 0.988 373 V HN 0.364 nan 8.190 nan 0.000 0.473 374 C N 5.855 125.107 119.300 -0.080 0.000 2.350 374 C HA 0.604 5.063 4.460 -0.000 0.000 0.348 374 C C 0.332 175.282 174.990 -0.066 0.000 1.260 374 C CA -0.945 58.005 59.018 -0.115 0.000 1.966 374 C CB 0.026 27.715 27.740 -0.085 0.000 2.380 374 C HN 0.862 nan 8.230 nan 0.000 0.535 375 K N 2.448 122.800 120.400 -0.079 0.000 2.464 375 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 375 K C -1.180 175.393 176.600 -0.047 0.000 0.933 375 K CA -0.471 55.784 56.287 -0.053 0.000 0.801 375 K CB 1.958 34.425 32.500 -0.055 0.000 1.271 375 K HN 0.547 nan 8.250 nan 0.000 0.430 376 I N 2.500 123.051 120.570 -0.030 0.000 2.471 376 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 376 I C 0.321 176.471 176.117 0.055 0.000 1.079 376 I CA 0.032 61.327 61.300 -0.008 0.000 1.398 376 I CB 1.001 38.982 38.000 -0.031 0.000 1.403 376 I HN 0.636 nan 8.210 nan 0.000 0.530 377 A N 4.111 126.976 122.820 0.075 0.000 2.281 377 A HA 0.499 4.819 4.320 -0.000 0.000 0.329 377 A C 0.348 178.048 177.584 0.193 0.000 1.122 377 A CA -0.406 51.684 52.037 0.089 0.000 0.850 377 A CB 0.632 19.645 19.000 0.022 0.000 1.207 377 A HN 0.829 nan 8.150 nan 0.000 0.495 378 D N -1.743 118.713 120.400 0.092 0.000 3.059 378 D HA -0.174 4.466 4.640 -0.000 0.000 0.220 378 D C -0.327 175.902 176.300 -0.119 0.000 1.169 378 D CA 1.356 55.363 54.000 0.010 0.000 0.902 378 D CB -1.585 39.234 40.800 0.030 0.000 1.116 378 D HN 0.474 nan 8.370 nan 0.000 0.417 379 F N 0.731 120.568 119.950 -0.188 0.000 2.541 379 F HA 0.404 4.931 4.527 -0.000 0.000 0.378 379 F C 1.651 177.290 175.800 -0.269 0.000 1.068 379 F CA 1.269 59.067 58.000 -0.336 0.000 1.199 379 F CB 0.443 39.384 39.000 -0.099 0.000 1.091 379 F HN 0.172 nan 8.300 nan 0.000 0.555 380 G N 4.817 113.180 108.800 -0.728 0.000 2.475 380 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.209 380 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.209 380 G C 0.729 175.375 174.900 -0.424 0.000 1.127 380 G CA 0.121 44.830 45.100 -0.652 0.000 0.681 380 G HN 0.782 nan 8.290 nan 0.000 0.517 381 L N 2.149 123.176 121.223 -0.327 0.000 2.017 381 L HA 0.469 4.809 4.340 -0.000 0.000 0.208 381 L C 3.128 179.847 176.870 -0.253 0.000 1.073 381 L CA 3.381 58.075 54.840 -0.244 0.000 0.745 381 L CB -0.914 41.059 42.059 -0.142 0.000 0.894 381 L HN 0.935 nan 8.230 nan 0.000 0.432 382 A N -0.624 122.036 122.820 -0.268 0.000 2.067 382 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 382 A C 2.523 179.957 177.584 -0.250 0.000 1.158 382 A CA 1.691 53.575 52.037 -0.255 0.000 0.661 382 A CB -0.817 18.053 19.000 -0.215 0.000 0.801 382 A HN 0.477 nan 8.150 nan 0.000 0.452 383 R N -0.785 119.566 120.500 -0.247 0.000 2.193 383 R HA 0.410 4.750 4.340 -0.000 0.000 0.213 383 R C 2.080 178.270 176.300 -0.185 0.000 1.055 383 R CA 1.657 57.636 56.100 -0.201 0.000 0.995 383 R CB -1.794 28.394 30.300 -0.187 0.000 0.893 383 R HN 0.853 nan 8.270 nan 0.000 0.459 384 V N 0.158 119.946 119.914 -0.211 0.000 2.391 384 V HA 0.528 4.648 4.120 -0.000 0.000 0.237 384 V C 1.957 177.976 176.094 -0.124 0.000 1.046 384 V CA 1.437 63.640 62.300 -0.161 0.000 1.053 384 V CB -0.809 30.885 31.823 -0.216 0.000 0.704 384 V HN 0.632 nan 8.190 nan 0.000 0.475 400 I N -1.567 119.179 120.570 0.293 0.000 2.830 400 I HA 0.022 4.192 4.170 -0.000 0.000 0.263 400 I C 1.498 177.756 176.117 0.234 0.000 1.230 400 I CA 0.986 62.414 61.300 0.214 0.000 1.480 400 I CB -0.051 38.004 38.000 0.092 0.000 1.095 400 I HN 0.003 nan 8.210 nan 0.000 0.455 401 K N -0.010 120.585 120.400 0.324 0.000 2.366 401 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 401 K C 1.189 177.857 176.600 0.114 0.000 1.044 401 K CA 0.869 57.235 56.287 0.132 0.000 0.973 401 K CB -0.090 32.351 32.500 -0.099 0.000 0.767 401 K HN 0.542 nan 8.250 nan 0.000 0.475 402 W N 1.201 122.665 121.300 0.273 0.000 3.220 402 W HA 0.117 4.777 4.660 -0.000 0.000 0.328 402 W C -0.094 176.631 176.519 0.344 0.000 1.205 402 W CA -0.151 57.393 57.345 0.332 0.000 1.773 402 W CB 0.493 30.106 29.460 0.256 0.000 1.086 402 W HN -0.185 nan 8.180 nan 0.000 0.622 403 T N 1.209 115.996 114.554 0.388 0.000 2.837 403 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 403 T C 0.389 174.901 174.700 -0.314 0.000 0.984 403 T CA -0.414 61.781 62.100 0.158 0.000 1.049 403 T CB 2.223 71.186 68.868 0.158 0.000 0.947 403 T HN -0.029 nan 8.240 nan 0.000 0.472 404 A N 4.408 126.896 122.820 -0.554 0.000 2.483 404 A HA 0.362 4.682 4.320 -0.000 0.000 0.238 404 A C -1.212 175.931 177.584 -0.735 0.000 1.070 404 A CA -1.092 50.272 52.037 -1.122 0.000 0.770 404 A CB -0.196 18.492 19.000 -0.519 0.000 1.008 404 A HN 0.546 nan 8.150 nan 0.000 0.497 405 P HA -0.131 nan 4.420 nan 0.000 0.218 405 P C 0.719 177.855 177.300 -0.273 0.000 1.149 405 P CA 1.531 64.376 63.100 -0.425 0.000 0.817 405 P CB 0.120 31.620 31.700 -0.333 0.000 0.785 406 E N 0.071 120.142 120.200 -0.214 0.000 2.110 406 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 406 E C 2.088 178.595 176.600 -0.156 0.000 0.988 406 E CA 1.542 57.909 56.400 -0.054 0.000 0.804 406 E CB -1.230 28.451 29.700 -0.032 0.000 0.745 406 E HN 0.203 nan 8.360 nan 0.000 0.458 407 A N 0.732 123.334 122.820 -0.362 0.000 1.930 407 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 407 A C 2.228 179.498 177.584 -0.523 0.000 1.176 407 A CA 0.722 52.341 52.037 -0.696 0.000 0.632 407 A CB -0.483 17.865 19.000 -1.087 0.000 0.819 407 A HN 0.163 nan 8.150 nan 0.000 0.445 408 I N 0.270 120.636 120.570 -0.340 0.000 2.179 408 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 408 I C 2.111 178.071 176.117 -0.262 0.000 1.088 408 I CA 1.391 62.559 61.300 -0.221 0.000 1.357 408 I CB -0.506 37.378 38.000 -0.194 0.000 1.051 408 I HN 0.283 nan 8.210 nan 0.000 0.409 409 N N 0.514 118.999 118.700 -0.359 0.000 2.171 409 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 409 N C 1.316 176.313 175.510 -0.856 0.000 1.021 409 N CA 1.539 54.195 53.050 -0.657 0.000 0.854 409 N CB -0.118 37.861 38.487 -0.848 0.000 0.994 409 N HN 0.300 nan 8.380 nan 0.000 0.426 410 F N -1.530 118.347 119.950 -0.121 0.000 2.746 410 F HA 0.390 4.917 4.527 0.000 0.000 0.320 410 F C 1.353 177.100 175.800 -0.088 0.000 1.097 410 F CA -0.151 57.796 58.000 -0.087 0.000 1.195 410 F CB 0.222 39.175 39.000 -0.078 0.000 1.056 410 F HN -0.023 nan 8.300 nan 0.000 0.562 411 G N 0.920 109.685 108.800 -0.059 0.000 2.221 411 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 411 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 411 G C 0.141 174.987 174.900 -0.090 0.000 1.041 411 G CA 0.424 45.478 45.100 -0.077 0.000 0.807 411 G HN 0.230 nan 8.290 nan 0.000 0.502 412 S N 0.506 116.101 115.700 -0.175 0.000 3.483 412 S HA 0.511 4.981 4.470 -0.000 0.000 0.274 412 S C 0.153 174.644 174.600 -0.182 0.000 1.289 412 S CA -0.315 57.836 58.200 -0.082 0.000 0.938 412 S CB -0.191 62.991 63.200 -0.029 0.000 1.453 412 S HN 0.327 nan 8.310 nan 0.000 0.494 413 F N 2.664 122.656 119.950 0.070 0.000 2.445 413 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 413 F C 1.392 177.243 175.800 0.085 0.000 1.101 413 F CA -0.399 57.651 58.000 0.084 0.000 1.177 413 F CB 0.707 39.760 39.000 0.088 0.000 1.110 413 F HN 0.336 nan 8.300 nan 0.000 0.522 414 T N -0.230 114.469 114.554 0.243 0.000 2.804 414 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 414 T C 0.565 175.393 174.700 0.213 0.000 1.099 414 T CA -0.706 61.503 62.100 0.182 0.000 1.011 414 T CB 1.122 70.057 68.868 0.112 0.000 1.291 414 T HN 0.346 nan 8.240 nan 0.000 0.523 415 I N 0.927 121.608 120.570 0.185 0.000 2.423 415 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 415 I C 1.994 178.231 176.117 0.201 0.000 1.151 415 I CA 1.516 62.958 61.300 0.236 0.000 1.421 415 I CB -0.468 37.657 38.000 0.209 0.000 1.079 415 I HN 0.512 nan 8.210 nan 0.000 0.431 416 K N 0.318 120.796 120.400 0.130 0.000 2.148 416 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 416 K C 2.257 178.971 176.600 0.190 0.000 1.050 416 K CA 1.471 57.821 56.287 0.104 0.000 0.942 416 K CB -0.857 31.689 32.500 0.077 0.000 0.724 416 K HN 0.550 nan 8.250 nan 0.000 0.446 417 S N 0.931 116.758 115.700 0.213 0.000 2.428 417 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 417 S C 1.433 176.265 174.600 0.387 0.000 1.014 417 S CA 0.792 59.145 58.200 0.255 0.000 0.957 417 S CB -0.073 63.218 63.200 0.151 0.000 0.784 417 S HN 0.118 nan 8.310 nan 0.000 0.499 418 D N 1.875 122.515 120.400 0.401 0.000 2.117 418 D HA -0.012 4.628 4.640 -0.000 0.000 0.198 418 D C 2.117 178.765 176.300 0.579 0.000 0.982 418 D CA 0.809 55.114 54.000 0.509 0.000 0.828 418 D CB -0.536 40.591 40.800 0.545 0.000 0.967 418 D HN 0.279 nan 8.370 nan 0.000 0.464 419 V N 1.093 121.183 119.914 0.293 0.000 2.287 419 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 419 V C 2.211 178.481 176.094 0.294 0.000 1.053 419 V CA 1.509 63.801 62.300 -0.014 0.000 1.027 419 V CB -0.525 31.101 31.823 -0.328 0.000 0.646 419 V HN 0.392 nan 8.190 nan 0.000 0.447 420 W N 1.283 122.709 121.300 0.209 0.000 2.317 420 W HA -0.257 4.402 4.660 -0.000 0.000 0.318 420 W C 2.605 179.383 176.519 0.431 0.000 1.227 420 W CA 2.466 60.012 57.345 0.336 0.000 1.269 420 W CB -0.808 28.826 29.460 0.291 0.000 1.155 420 W HN 0.346 nan 8.180 nan 0.000 0.484 421 S N 0.551 116.725 115.700 0.791 0.000 2.383 421 S HA -0.247 4.222 4.470 -0.000 0.000 0.229 421 S C 1.575 176.507 174.600 0.553 0.000 1.030 421 S CA 1.641 60.260 58.200 0.699 0.000 1.002 421 S CB -1.048 62.501 63.200 0.582 0.000 0.829 421 S HN 0.336 nan 8.310 nan 0.000 0.467 422 F N 2.551 122.723 119.950 0.370 0.000 2.134 422 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 422 F C 2.283 178.173 175.800 0.150 0.000 1.097 422 F CA 1.162 59.326 58.000 0.273 0.000 1.264 422 F CB -0.947 38.266 39.000 0.355 0.000 1.001 422 F HN 0.214 nan 8.300 nan 0.000 0.479 423 G N 1.224 110.097 108.800 0.122 0.000 2.446 423 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 423 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 423 G C 1.653 176.608 174.900 0.092 0.000 1.168 423 G CA 1.168 46.142 45.100 -0.210 0.000 0.771 423 G HN 0.350 nan 8.290 nan 0.000 0.551 424 I N 0.633 121.439 120.570 0.394 0.000 2.226 424 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 424 I C 2.645 178.826 176.117 0.106 0.000 1.100 424 I CA 0.811 62.248 61.300 0.227 0.000 1.374 424 I CB -1.168 36.896 38.000 0.107 0.000 1.057 424 I HN 0.181 nan 8.210 nan 0.000 0.413 425 L N 0.752 122.054 121.223 0.132 0.000 2.046 425 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 425 L C 2.331 179.125 176.870 -0.126 0.000 1.077 425 L CA 1.571 56.452 54.840 0.068 0.000 0.747 425 L CB -0.888 41.179 42.059 0.013 0.000 0.896 425 L HN 0.065 nan 8.230 nan 0.000 0.432 426 L N -0.903 120.122 121.223 -0.330 0.000 2.043 426 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 426 L C 2.532 179.306 176.870 -0.160 0.000 1.075 426 L CA 2.395 57.039 54.840 -0.327 0.000 0.752 426 L CB -0.662 41.137 42.059 -0.433 0.000 0.891 426 L HN 0.497 nan 8.230 nan 0.000 0.432 427 M N -0.827 118.728 119.600 -0.074 0.000 2.132 427 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 427 M C 2.093 178.373 176.300 -0.034 0.000 1.065 427 M CA 1.638 56.928 55.300 -0.016 0.000 1.122 427 M CB -0.359 32.285 32.600 0.073 0.000 1.365 427 M HN 0.274 nan 8.290 nan 0.000 0.411 428 E N -0.072 120.122 120.200 -0.010 0.000 2.058 428 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 428 E C 2.004 178.597 176.600 -0.011 0.000 0.997 428 E CA 1.889 58.308 56.400 0.032 0.000 0.801 428 E CB -0.350 29.433 29.700 0.138 0.000 0.746 428 E HN 0.594 nan 8.360 nan 0.000 0.450 429 I N 0.343 120.883 120.570 -0.049 0.000 2.202 429 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 429 I C 2.373 178.356 176.117 -0.223 0.000 1.091 429 I CA 0.730 61.976 61.300 -0.090 0.000 1.368 429 I CB -0.167 37.801 38.000 -0.054 0.000 1.058 429 I HN -0.007 nan 8.210 nan 0.000 0.410 430 V N 0.824 120.625 119.914 -0.187 0.000 2.626 430 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 430 V C 2.099 178.083 176.094 -0.184 0.000 1.067 430 V CA 2.247 64.420 62.300 -0.212 0.000 1.081 430 V CB -0.844 30.906 31.823 -0.122 0.000 0.686 430 V HN 0.629 nan 8.190 nan 0.000 0.468 431 T N -4.185 110.315 114.554 -0.091 0.000 3.244 431 T HA 0.110 4.459 4.350 -0.000 0.000 0.254 431 T C 0.467 175.250 174.700 0.138 0.000 1.024 431 T CA -0.453 61.673 62.100 0.043 0.000 0.920 431 T CB -0.620 68.268 68.868 0.032 0.000 1.042 431 T HN 0.396 nan 8.240 nan 0.000 0.572 432 Y N 1.039 121.351 120.300 0.019 0.000 3.305 432 Y HA -0.150 4.400 4.550 -0.000 0.000 0.212 432 Y C 1.506 177.418 175.900 0.018 0.000 1.248 432 Y CA 0.795 58.904 58.100 0.014 0.000 1.359 432 Y CB -2.239 36.215 38.460 -0.010 0.000 1.407 432 Y HN 0.708 nan 8.280 nan 0.000 0.572 433 G N -0.456 108.402 108.800 0.097 0.000 2.148 433 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.254 433 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.254 433 G C 0.417 175.381 174.900 0.106 0.000 0.981 433 G CA 0.019 45.183 45.100 0.105 0.000 0.670 433 G HN 0.666 nan 8.290 nan 0.000 0.528 434 R N -0.120 120.434 120.500 0.090 0.000 2.640 434 R HA 0.335 4.675 4.340 -0.000 0.000 0.270 434 R C 0.776 177.113 176.300 0.061 0.000 1.024 434 R CA -0.447 55.694 56.100 0.068 0.000 1.085 434 R CB 0.129 30.457 30.300 0.047 0.000 0.963 434 R HN 0.325 nan 8.270 nan 0.000 0.426 435 I N 6.408 127.016 120.570 0.064 0.000 2.752 435 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 435 I C -1.968 174.112 176.117 -0.062 0.000 1.188 435 I CA -1.655 59.679 61.300 0.055 0.000 1.427 435 I CB 0.769 38.818 38.000 0.081 0.000 1.365 435 I HN 0.601 nan 8.210 nan 0.000 0.585 436 P HA 0.083 nan 4.420 nan 0.000 0.272 436 P C -1.236 175.965 177.300 -0.165 0.000 1.223 436 P CA 0.261 63.131 63.100 -0.384 0.000 0.784 436 P CB 0.055 31.349 31.700 -0.678 0.000 0.923 437 Y N -0.580 119.650 120.300 -0.117 0.000 2.988 437 Y HA -0.176 4.374 4.550 -0.000 0.000 0.193 437 Y C -1.564 174.316 175.900 -0.034 0.000 1.388 437 Y CA -0.577 57.496 58.100 -0.045 0.000 0.904 437 Y CB -2.215 36.213 38.460 -0.054 0.000 1.297 437 Y HN 0.370 nan 8.280 nan 0.000 0.432 438 P HA 0.165 nan 4.420 nan 0.000 0.267 438 P C 1.151 178.480 177.300 0.049 0.000 1.205 438 P CA 1.555 64.683 63.100 0.046 0.000 0.765 438 P CB 1.344 33.060 31.700 0.026 0.000 0.828 439 G N 2.285 111.109 108.800 0.039 0.000 2.162 439 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 439 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 439 G C -0.014 174.892 174.900 0.011 0.000 0.976 439 G CA 0.012 45.126 45.100 0.023 0.000 0.655 439 G HN 0.488 nan 8.290 nan 0.000 0.533 440 M N 1.313 120.926 119.600 0.021 0.000 2.436 440 M HA 0.556 5.036 4.480 -0.000 0.000 0.331 440 M C 0.821 177.114 176.300 -0.012 0.000 1.135 440 M CA -0.367 54.925 55.300 -0.013 0.000 0.987 440 M CB 2.070 34.651 32.600 -0.032 0.000 1.687 440 M HN 0.411 nan 8.290 nan 0.000 0.445 441 S N 1.114 116.794 115.700 -0.034 0.000 2.669 441 S HA 0.338 4.808 4.470 -0.000 0.000 0.270 441 S C 0.682 175.252 174.600 -0.051 0.000 1.225 441 S CA -0.690 57.495 58.200 -0.025 0.000 0.991 441 S CB 0.740 63.925 63.200 -0.024 0.000 0.987 441 S HN 0.724 nan 8.310 nan 0.000 0.552 442 N N 2.236 120.919 118.700 -0.028 0.000 2.021 442 N HA -0.051 4.689 4.740 -0.000 0.000 0.198 442 N C -1.065 174.399 175.510 -0.077 0.000 1.041 442 N CA 1.742 54.766 53.050 -0.042 0.000 0.862 442 N CB -2.222 36.265 38.487 0.000 0.000 1.048 442 N HN 0.536 nan 8.380 nan 0.000 0.427 443 P HA -0.105 nan 4.420 nan 0.000 0.216 443 P C 1.209 178.452 177.300 -0.094 0.000 1.153 443 P CA 1.334 64.392 63.100 -0.071 0.000 0.858 443 P CB 0.006 31.675 31.700 -0.052 0.000 0.789 444 E N -0.812 119.327 120.200 -0.101 0.000 2.077 444 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 444 E C 1.968 178.457 176.600 -0.185 0.000 0.989 444 E CA 1.070 57.393 56.400 -0.129 0.000 0.800 444 E CB -0.621 29.006 29.700 -0.122 0.000 0.746 444 E HN -0.023 nan 8.360 nan 0.000 0.452 445 V N 1.142 120.915 119.914 -0.235 0.000 2.261 445 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 445 V C 2.210 178.138 176.094 -0.277 0.000 1.047 445 V CA 1.739 63.806 62.300 -0.389 0.000 1.015 445 V CB -0.428 31.056 31.823 -0.565 0.000 0.642 445 V HN 0.290 nan 8.190 nan 0.000 0.446 446 I N -0.355 120.097 120.570 -0.196 0.000 2.151 446 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 446 I C 2.763 178.814 176.117 -0.110 0.000 1.080 446 I CA 1.821 63.033 61.300 -0.146 0.000 1.339 446 I CB -0.461 37.466 38.000 -0.122 0.000 1.039 446 I HN 0.250 nan 8.210 nan 0.000 0.409 447 R N 0.674 121.113 120.500 -0.102 0.000 2.075 447 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 447 R C 2.474 178.738 176.300 -0.061 0.000 1.126 447 R CA 1.322 57.377 56.100 -0.075 0.000 0.963 447 R CB -0.520 29.737 30.300 -0.072 0.000 0.858 447 R HN 0.360 nan 8.270 nan 0.000 0.435 448 A N 1.635 124.401 122.820 -0.090 0.000 1.902 448 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 448 A C 2.223 179.846 177.584 0.065 0.000 1.181 448 A CA 1.174 53.178 52.037 -0.054 0.000 0.623 448 A CB -0.563 18.327 19.000 -0.183 0.000 0.818 448 A HN 0.165 nan 8.150 nan 0.000 0.443 449 L N -0.861 120.381 121.223 0.032 0.000 2.046 449 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 449 L C 2.651 179.571 176.870 0.084 0.000 1.077 449 L CA 1.705 56.602 54.840 0.094 0.000 0.747 449 L CB -0.463 41.627 42.059 0.052 0.000 0.896 449 L HN 0.499 nan 8.230 nan 0.000 0.432 450 E N 0.770 120.987 120.200 0.028 0.000 2.209 450 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 450 E C 2.122 178.750 176.600 0.046 0.000 0.993 450 E CA 1.337 57.753 56.400 0.026 0.000 0.819 450 E CB 0.006 29.703 29.700 -0.006 0.000 0.745 450 E HN 0.288 nan 8.360 nan 0.000 0.477 451 R N -1.429 119.105 120.500 0.056 0.000 2.240 451 R HA 0.147 4.486 4.340 -0.000 0.000 0.203 451 R C 1.182 177.539 176.300 0.095 0.000 1.011 451 R CA 0.696 56.836 56.100 0.066 0.000 1.007 451 R CB 0.241 30.577 30.300 0.059 0.000 0.911 451 R HN 0.318 nan 8.270 nan 0.000 0.468 452 G N 0.027 108.901 108.800 0.122 0.000 2.168 452 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.197 452 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.197 452 G C -0.237 174.752 174.900 0.149 0.000 0.997 452 G CA -0.326 44.850 45.100 0.126 0.000 0.658 452 G HN 0.360 nan 8.290 nan 0.000 0.513 453 Y N 2.546 122.881 120.300 0.057 0.000 2.511 453 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 453 Y C 0.541 176.486 175.900 0.075 0.000 1.177 453 Y CA -0.050 58.087 58.100 0.061 0.000 1.422 453 Y CB 0.522 39.006 38.460 0.040 0.000 1.271 453 Y HN 0.195 nan 8.280 nan 0.000 0.550 454 R N 5.826 125.919 120.500 -0.679 0.000 2.725 454 R HA 0.326 4.666 4.340 -0.000 0.000 0.277 454 R C -0.827 174.969 176.300 -0.840 0.000 0.987 454 R CA -1.189 54.583 56.100 -0.546 0.000 0.901 454 R CB 1.699 31.903 30.300 -0.160 0.000 1.207 454 R HN 0.871 nan 8.270 nan 0.000 0.463 455 M N 3.723 122.971 119.600 -0.586 0.000 2.245 455 M HA 0.064 4.544 4.480 -0.000 0.000 0.335 455 M C -1.657 174.609 176.300 -0.056 0.000 1.155 455 M CA -0.452 54.650 55.300 -0.330 0.000 1.055 455 M CB 0.164 32.539 32.600 -0.376 0.000 1.670 455 M HN 0.198 nan 8.290 nan 0.000 0.447 456 P HA 0.197 nan 4.420 nan 0.000 0.278 456 P C -1.123 176.043 177.300 -0.223 0.000 1.266 456 P CA -0.600 62.460 63.100 -0.067 0.000 0.807 456 P CB 0.504 32.168 31.700 -0.059 0.000 1.094 457 R N 1.860 121.951 120.500 -0.682 0.000 2.421 457 R HA 0.175 4.515 4.340 -0.000 0.000 0.305 457 R C -1.601 174.513 176.300 -0.311 0.000 1.039 457 R CA -1.051 54.573 56.100 -0.794 0.000 1.003 457 R CB -0.381 29.297 30.300 -1.037 0.000 0.959 457 R HN 0.421 nan 8.270 nan 0.000 0.427 458 P HA 0.033 nan 4.420 nan 0.000 0.277 458 P C -0.199 177.056 177.300 -0.074 0.000 1.276 458 P CA -0.238 62.811 63.100 -0.086 0.000 0.788 458 P CB 0.713 32.391 31.700 -0.037 0.000 1.114 459 E N -0.021 120.159 120.200 -0.033 0.000 2.106 459 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 459 E C 1.126 177.723 176.600 -0.005 0.000 0.984 459 E CA 0.979 57.366 56.400 -0.021 0.000 0.806 459 E CB -0.100 29.597 29.700 -0.005 0.000 0.750 459 E HN 0.457 nan 8.360 nan 0.000 0.458 460 N N -0.207 118.502 118.700 0.015 0.000 2.320 460 N HA -0.009 4.731 4.740 -0.000 0.000 0.237 460 N C -1.021 174.502 175.510 0.021 0.000 1.129 460 N CA -0.137 52.933 53.050 0.034 0.000 0.854 460 N CB -0.022 38.511 38.487 0.077 0.000 1.083 460 N HN -0.021 nan 8.380 nan 0.000 0.504 461 C N 1.829 121.127 119.300 -0.003 0.000 2.301 461 C HA 0.533 4.993 4.460 -0.000 0.000 0.323 461 C C -2.444 172.555 174.990 0.015 0.000 1.265 461 C CA -1.681 57.332 59.018 -0.009 0.000 1.503 461 C CB 0.214 27.936 27.740 -0.030 0.000 2.195 461 C HN 0.243 nan 8.230 nan 0.000 0.477 462 P HA 0.084 nan 4.420 nan 0.000 0.267 462 P C 0.804 178.169 177.300 0.109 0.000 1.200 462 P CA 0.435 63.599 63.100 0.107 0.000 0.772 462 P CB 0.594 32.428 31.700 0.224 0.000 0.855 463 E N 1.958 122.213 120.200 0.091 0.000 2.097 463 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 463 E C 1.382 178.064 176.600 0.137 0.000 1.000 463 E CA 1.734 58.198 56.400 0.107 0.000 0.804 463 E CB -0.133 29.606 29.700 0.065 0.000 0.740 463 E HN 0.552 nan 8.360 nan 0.000 0.454 464 E N 0.494 120.769 120.200 0.126 0.000 2.204 464 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 464 E C 1.915 178.637 176.600 0.204 0.000 0.989 464 E CA 0.262 56.739 56.400 0.128 0.000 0.824 464 E CB -0.138 29.583 29.700 0.034 0.000 0.756 464 E HN 0.063 nan 8.360 nan 0.000 0.477 465 L N -0.480 120.876 121.223 0.222 0.000 2.109 465 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 465 L C 1.995 178.849 176.870 -0.026 0.000 1.086 465 L CA 1.426 56.273 54.840 0.010 0.000 0.760 465 L CB -0.394 41.559 42.059 -0.176 0.000 0.910 465 L HN 0.132 nan 8.230 nan 0.000 0.437 466 Y N 0.253 120.494 120.300 -0.098 0.000 2.181 466 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 466 Y C 2.523 178.317 175.900 -0.175 0.000 1.146 466 Y CA 1.988 60.003 58.100 -0.142 0.000 1.164 466 Y CB -0.435 37.977 38.460 -0.080 0.000 0.982 466 Y HN 0.445 nan 8.280 nan 0.000 0.515 467 N N 0.207 118.822 118.700 -0.142 0.000 2.223 467 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 467 N C 1.622 176.977 175.510 -0.260 0.000 1.016 467 N CA 1.618 54.539 53.050 -0.214 0.000 0.863 467 N CB -0.297 38.148 38.487 -0.070 0.000 0.983 467 N HN 0.364 nan 8.380 nan 0.000 0.429 468 I N 0.542 120.988 120.570 -0.208 0.000 2.142 468 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 468 I C 2.140 178.002 176.117 -0.425 0.000 1.078 468 I CA 1.191 62.363 61.300 -0.213 0.000 1.343 468 I CB -1.101 36.824 38.000 -0.125 0.000 1.046 468 I HN 0.297 nan 8.210 nan 0.000 0.405 469 M N -0.134 119.088 119.600 -0.629 0.000 2.088 469 M HA -0.282 4.198 4.480 -0.000 0.000 0.256 469 M C 2.419 177.778 176.300 -1.568 0.000 1.071 469 M CA 1.880 56.451 55.300 -1.216 0.000 1.097 469 M CB -0.581 31.211 32.600 -1.348 0.000 1.315 469 M HN 0.186 nan 8.290 nan 0.000 0.406 470 M N -0.115 118.824 119.600 -1.102 0.000 2.108 470 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 470 M C 2.163 178.218 176.300 -0.408 0.000 1.066 470 M CA 1.869 56.774 55.300 -0.657 0.000 1.107 470 M CB -1.208 31.082 32.600 -0.518 0.000 1.356 470 M HN 0.287 nan 8.290 nan 0.000 0.406 471 R N -0.881 119.406 120.500 -0.355 0.000 2.105 471 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 471 R C 2.353 178.519 176.300 -0.224 0.000 1.135 471 R CA 1.507 57.475 56.100 -0.219 0.000 0.967 471 R CB -0.632 29.581 30.300 -0.146 0.000 0.861 471 R HN 0.395 nan 8.270 nan 0.000 0.442 472 C N -0.767 118.302 119.300 -0.385 0.000 2.422 472 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 472 C C 1.401 176.252 174.990 -0.233 0.000 1.305 472 C CA 0.108 58.932 59.018 -0.324 0.000 1.757 472 C CB -0.684 26.791 27.740 -0.442 0.000 1.962 472 C HN 0.603 nan 8.230 nan 0.000 0.499 473 W N 1.309 122.347 121.300 -0.437 0.000 3.305 473 W HA 0.285 4.945 4.660 0.000 0.000 0.392 473 W C 0.544 176.933 176.519 -0.216 0.000 1.121 473 W CA -0.831 56.038 57.345 -0.793 0.000 1.909 473 W CB -0.876 27.984 29.460 -1.000 0.000 1.065 473 W HN 0.215 nan 8.180 nan 0.000 0.714 474 K N 1.076 121.563 120.400 0.145 0.000 2.414 474 K HA -0.068 4.252 4.320 -0.000 0.000 0.272 474 K C 1.261 178.054 176.600 0.322 0.000 0.993 474 K CA 0.009 56.402 56.287 0.177 0.000 0.964 474 K CB 0.838 33.393 32.500 0.092 0.000 0.925 474 K HN 0.095 nan 8.250 nan 0.000 0.487 475 N N 2.120 120.969 118.700 0.250 0.000 2.188 475 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 475 N C -0.332 175.272 175.510 0.158 0.000 1.018 475 N CA 0.719 53.909 53.050 0.233 0.000 0.858 475 N CB 0.380 38.962 38.487 0.157 0.000 0.989 475 N HN 0.346 nan 8.380 nan 0.000 0.426 476 R N 1.007 121.577 120.500 0.117 0.000 2.210 476 R HA 0.159 4.498 4.340 -0.000 0.000 0.338 476 R C -1.716 174.635 176.300 0.083 0.000 1.062 476 R CA -1.585 54.560 56.100 0.076 0.000 0.902 476 R CB 1.293 31.619 30.300 0.044 0.000 1.050 476 R HN 0.200 nan 8.270 nan 0.000 0.461 477 P HA -0.226 nan 4.420 nan 0.000 0.217 477 P C 0.966 178.293 177.300 0.045 0.000 1.150 477 P CA 1.053 64.204 63.100 0.085 0.000 0.832 477 P CB 0.236 31.974 31.700 0.063 0.000 0.787 478 E N 0.198 120.412 120.200 0.023 0.000 2.338 478 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 478 E C 1.233 177.825 176.600 -0.013 0.000 1.007 478 E CA 1.183 57.583 56.400 0.000 0.000 0.849 478 E CB -0.835 28.861 29.700 -0.007 0.000 0.774 478 E HN 0.258 nan 8.360 nan 0.000 0.506 479 E N 0.885 121.084 120.200 -0.002 0.000 2.489 479 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 479 E C 0.092 176.674 176.600 -0.031 0.000 1.057 479 E CA -0.038 56.351 56.400 -0.018 0.000 0.866 479 E CB 0.199 29.897 29.700 -0.003 0.000 0.916 479 E HN 0.270 nan 8.360 nan 0.000 0.500 480 R N 1.548 122.037 120.500 -0.019 0.000 2.410 480 R HA 0.212 4.552 4.340 -0.000 0.000 0.288 480 R C -2.137 174.110 176.300 -0.089 0.000 1.051 480 R CA -1.673 54.403 56.100 -0.040 0.000 1.021 480 R CB 0.264 30.565 30.300 0.002 0.000 1.032 480 R HN -0.073 nan 8.270 nan 0.000 0.481 481 P HA -0.033 nan 4.420 nan 0.000 0.271 481 P C -0.303 176.909 177.300 -0.147 0.000 1.244 481 P CA -0.221 62.823 63.100 -0.093 0.000 0.793 481 P CB 0.304 32.036 31.700 0.054 0.000 0.984 482 T N -2.850 111.654 114.554 -0.083 0.000 2.918 482 T HA 0.298 4.648 4.350 -0.000 0.000 0.283 482 T C 0.961 175.580 174.700 -0.135 0.000 1.001 482 T CA -0.293 61.740 62.100 -0.112 0.000 1.041 482 T CB 0.057 68.925 68.868 -0.001 0.000 1.028 482 T HN 0.055 nan 8.240 nan 0.000 0.511 483 F N 0.139 120.045 119.950 -0.072 0.000 2.171 483 F HA 0.052 4.578 4.527 -0.000 0.000 0.300 483 F C 2.628 178.360 175.800 -0.114 0.000 1.090 483 F CA 1.386 59.283 58.000 -0.172 0.000 1.293 483 F CB -0.521 38.359 39.000 -0.199 0.000 1.013 483 F HN 0.823 nan 8.300 nan 0.000 0.486 484 E N -0.652 119.628 120.200 0.133 0.000 2.058 484 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 484 E C 2.215 178.862 176.600 0.079 0.000 0.997 484 E CA 1.554 58.007 56.400 0.088 0.000 0.801 484 E CB -0.411 29.341 29.700 0.086 0.000 0.746 484 E HN 0.510 nan 8.360 nan 0.000 0.450 485 Y N 0.949 121.231 120.300 -0.029 0.000 2.163 485 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 485 Y C 2.003 177.877 175.900 -0.044 0.000 1.136 485 Y CA 1.582 59.657 58.100 -0.041 0.000 1.147 485 Y CB -0.216 38.208 38.460 -0.060 0.000 0.987 485 Y HN 0.009 nan 8.280 nan 0.000 0.509 486 I N 0.438 120.904 120.570 -0.172 0.000 2.208 486 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 486 I C 2.666 178.672 176.117 -0.185 0.000 1.097 486 I CA 1.921 63.081 61.300 -0.233 0.000 1.363 486 I CB -0.576 37.306 38.000 -0.196 0.000 1.051 486 I HN 0.359 nan 8.210 nan 0.000 0.413 487 Q N 0.863 120.596 119.800 -0.112 0.000 2.061 487 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 487 Q C 2.383 178.335 176.000 -0.079 0.000 0.984 487 Q CA 2.660 58.425 55.803 -0.063 0.000 0.846 487 Q CB -0.085 28.638 28.738 -0.025 0.000 0.902 487 Q HN 0.598 nan 8.270 nan 0.000 0.421 488 S N -0.784 114.846 115.700 -0.117 0.000 2.382 488 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 488 S C 1.972 176.478 174.600 -0.157 0.000 1.027 488 S CA 1.384 59.515 58.200 -0.115 0.000 0.991 488 S CB -0.595 62.551 63.200 -0.091 0.000 0.823 488 S HN 0.269 nan 8.310 nan 0.000 0.469 489 V N 2.109 121.853 119.914 -0.285 0.000 2.307 489 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 489 V C 2.625 178.701 176.094 -0.029 0.000 1.045 489 V CA 1.699 63.869 62.300 -0.217 0.000 1.024 489 V CB -0.839 30.771 31.823 -0.355 0.000 0.651 489 V HN 0.465 nan 8.190 nan 0.000 0.449 490 L N -0.289 120.911 121.223 -0.040 0.000 2.046 490 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 490 L C 2.420 179.307 176.870 0.029 0.000 1.077 490 L CA 1.565 56.404 54.840 -0.002 0.000 0.747 490 L CB -0.782 41.272 42.059 -0.007 0.000 0.896 490 L HN 0.328 nan 8.230 nan 0.000 0.432 491 D N 0.088 120.496 120.400 0.012 0.000 2.123 491 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 491 D C 1.063 177.395 176.300 0.052 0.000 0.992 491 D CA 1.321 55.337 54.000 0.027 0.000 0.833 491 D CB -0.078 40.724 40.800 0.004 0.000 0.954 491 D HN 0.283 nan 8.370 nan 0.000 0.455 492 D N -0.752 119.668 120.400 0.034 0.000 2.615 492 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 492 D C 1.119 177.431 176.300 0.020 0.000 1.233 492 D CA -0.338 53.682 54.000 0.032 0.000 0.829 492 D CB -0.180 40.615 40.800 -0.008 0.000 1.024 492 D HN 0.082 nan 8.370 nan 0.000 0.490 493 F N 0.353 120.219 119.950 -0.141 0.000 2.192 493 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 493 F C 0.968 176.528 175.800 -0.400 0.000 1.079 493 F CA 1.570 59.384 58.000 -0.310 0.000 1.303 493 F CB 0.071 38.809 39.000 -0.436 0.000 1.024 493 F HN 0.033 nan 8.300 nan 0.000 0.494 494 Y N -1.097 119.218 120.300 0.024 0.000 2.507 494 Y HA 0.272 4.821 4.550 -0.000 0.000 0.254 494 Y C 0.154 176.013 175.900 -0.069 0.000 1.171 494 Y CA -0.219 57.850 58.100 -0.052 0.000 1.238 494 Y CB 0.024 38.496 38.460 0.020 0.000 1.148 494 Y HN -0.296 nan 8.280 nan 0.000 0.525 495 T N 1.095 115.673 114.554 0.041 0.000 2.809 495 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 495 T C 0.064 174.745 174.700 -0.032 0.000 0.992 495 T CA -0.810 61.300 62.100 0.017 0.000 0.957 495 T CB 1.218 70.106 68.868 0.034 0.000 0.942 495 T HN 0.211 nan 8.240 nan 0.000 0.439 496 A N 3.068 125.866 122.820 -0.036 0.000 2.511 496 A HA 0.320 4.639 4.320 -0.000 0.000 0.242 496 A C 1.686 179.251 177.584 -0.032 0.000 1.069 496 A CA -0.064 51.948 52.037 -0.043 0.000 0.763 496 A CB -0.222 18.756 19.000 -0.037 0.000 1.001 496 A HN 0.885 nan 8.150 nan 0.000 0.498 497 T N 0.915 115.449 114.554 -0.033 0.000 2.624 497 T HA -0.203 4.146 4.350 -0.000 0.000 0.268 497 T C 1.724 176.411 174.700 -0.021 0.000 1.041 497 T CA 1.791 63.876 62.100 -0.025 0.000 1.159 497 T CB -0.231 68.625 68.868 -0.021 0.000 0.863 497 T HN 0.820 nan 8.240 nan 0.000 0.434 498 E N 0.591 120.779 120.200 -0.020 0.000 2.331 498 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 498 E C 1.635 178.223 176.600 -0.020 0.000 1.008 498 E CA 0.765 57.155 56.400 -0.017 0.000 0.843 498 E CB -0.084 29.607 29.700 -0.015 0.000 0.761 498 E HN 0.369 nan 8.360 nan 0.000 0.507 499 S N 0.246 115.932 115.700 -0.023 0.000 2.540 499 S HA 0.082 4.552 4.470 -0.000 0.000 0.218 499 S C 0.334 174.920 174.600 -0.024 0.000 0.977 499 S CA -0.311 57.873 58.200 -0.027 0.000 0.918 499 S CB 0.378 63.563 63.200 -0.025 0.000 0.806 499 S HN 0.263 nan 8.310 nan 0.000 0.496 503 E N 1.325 121.525 120.200 -0.001 0.000 2.185 503 E HA 0.580 4.930 4.350 -0.000 0.000 0.261 503 E C -0.972 175.696 176.600 0.113 0.000 0.879 503 E CA -0.420 56.016 56.400 0.059 0.000 0.756 503 E CB 1.346 31.068 29.700 0.037 0.000 1.152 503 E HN 0.372 nan 8.360 nan 0.000 0.416 504 I N 5.843 126.507 120.570 0.156 0.000 2.448 504 I HA 0.376 4.546 4.170 -0.000 0.000 0.281 504 I C -2.188 174.006 176.117 0.128 0.000 1.027 504 I CA -2.213 59.175 61.300 0.147 0.000 1.111 504 I CB 1.107 39.210 38.000 0.172 0.000 1.236 504 I HN 0.536 nan 8.210 nan 0.000 0.452 505 P HA 0.000 nan 4.420 nan 0.000 0.216 505 P CA 0.000 63.150 63.100 0.084 0.000 0.800 505 P CB 0.000 31.737 31.700 0.061 0.000 0.726