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 2bls_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNAL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.520 177.584 -0.107 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 4 A CB 0.000 19.008 19.000 0.014 0.000 0.831 5 P HA 0.147 nan 4.420 nan 0.000 0.266 5 P C 1.053 178.263 177.300 -0.149 0.000 1.195 5 P CA 0.042 63.018 63.100 -0.206 0.000 0.768 5 P CB 0.616 32.134 31.700 -0.303 0.000 0.838 6 Q N 1.539 121.290 119.800 -0.081 0.000 1.978 6 Q HA -0.344 3.988 4.340 -0.013 0.000 0.211 6 Q C 2.017 177.980 176.000 -0.062 0.000 1.013 6 Q CA 2.454 58.233 55.803 -0.041 0.000 0.869 6 Q CB -0.396 28.323 28.738 -0.031 0.000 0.953 6 Q HN 0.614 nan 8.270 nan 0.000 0.415 7 Q N 0.643 120.383 119.800 -0.099 0.000 2.268 7 Q HA -0.258 4.074 4.340 -0.013 0.000 0.213 7 Q C 1.840 177.763 176.000 -0.130 0.000 0.995 7 Q CA 2.243 57.980 55.803 -0.110 0.000 0.901 7 Q CB -0.447 28.215 28.738 -0.125 0.000 0.921 7 Q HN 0.597 nan 8.270 nan 0.000 0.421 8 I N -1.520 118.944 120.570 -0.177 0.000 2.333 8 I HA -0.053 4.109 4.170 -0.013 0.000 0.246 8 I C 1.557 177.633 176.117 -0.068 0.000 1.106 8 I CA 1.756 62.957 61.300 -0.164 0.000 1.411 8 I CB -0.399 37.432 38.000 -0.281 0.000 1.082 8 I HN 0.132 nan 8.210 nan 0.000 0.420 9 N N 0.983 119.713 118.700 0.050 0.000 2.223 9 N HA -0.196 4.536 4.740 -0.013 0.000 0.185 9 N C 1.393 176.978 175.510 0.126 0.000 1.016 9 N CA 1.460 54.619 53.050 0.182 0.000 0.863 9 N CB -0.116 38.512 38.487 0.235 0.000 0.983 9 N HN 0.461 nan 8.380 nan 0.000 0.429 10 D N 0.990 121.423 120.400 0.054 0.000 2.075 10 D HA -0.117 4.515 4.640 -0.013 0.000 0.196 10 D C 2.079 178.388 176.300 0.015 0.000 0.985 10 D CA 0.867 54.897 54.000 0.050 0.000 0.834 10 D CB -0.393 40.415 40.800 0.015 0.000 0.987 10 D HN 0.306 nan 8.370 nan 0.000 0.452 11 I N -0.251 120.294 120.570 -0.041 0.000 2.423 11 I HA -0.177 3.985 4.170 -0.013 0.000 0.254 11 I C 1.990 178.048 176.117 -0.098 0.000 1.151 11 I CA 0.944 62.209 61.300 -0.058 0.000 1.421 11 I CB -0.845 37.113 38.000 -0.069 0.000 1.079 11 I HN -0.151 nan 8.210 nan 0.000 0.431 12 V N 2.044 121.846 119.914 -0.186 0.000 2.244 12 V HA -0.274 3.838 4.120 -0.013 0.000 0.244 12 V C 2.580 178.548 176.094 -0.210 0.000 1.042 12 V CA 2.443 64.545 62.300 -0.330 0.000 1.006 12 V CB -1.338 29.955 31.823 -0.883 0.000 0.641 12 V HN 0.428 nan 8.190 nan 0.000 0.446 13 H N -0.304 118.763 119.070 -0.005 0.000 2.387 13 H HA -0.153 4.395 4.556 -0.013 0.000 0.299 13 H C 2.534 177.885 175.328 0.038 0.000 1.099 13 H CA 2.018 58.123 56.048 0.096 0.000 1.315 13 H CB -0.102 29.727 29.762 0.110 0.000 1.380 13 H HN 0.209 nan 8.280 nan 0.000 0.513 14 R N -0.447 120.122 120.500 0.114 0.000 2.083 14 R HA -0.131 4.201 4.340 -0.013 0.000 0.237 14 R C 2.059 178.363 176.300 0.007 0.000 1.137 14 R CA 2.182 58.314 56.100 0.053 0.000 0.951 14 R CB -0.136 30.179 30.300 0.024 0.000 0.851 14 R HN 0.320 nan 8.270 nan 0.000 0.434 15 T N 0.394 114.931 114.554 -0.029 0.000 2.852 15 T HA 0.050 4.392 4.350 -0.013 0.000 0.256 15 T C 1.656 176.290 174.700 -0.110 0.000 1.038 15 T CA 0.727 62.796 62.100 -0.052 0.000 1.141 15 T CB 0.087 68.931 68.868 -0.040 0.000 0.869 15 T HN 0.061 nan 8.240 nan 0.000 0.439 16 I N 2.033 122.486 120.570 -0.194 0.000 2.716 16 I HA -0.031 4.131 4.170 -0.013 0.000 0.259 16 I C 2.442 178.294 176.117 -0.441 0.000 1.172 16 I CA 1.035 62.100 61.300 -0.393 0.000 1.478 16 I CB -1.650 35.938 38.000 -0.686 0.000 1.104 16 I HN 0.280 nan 8.210 nan 0.000 0.439 17 T N 2.438 116.840 114.554 -0.254 0.000 2.674 17 T HA -0.063 4.279 4.350 -0.013 0.000 0.265 17 T C -0.317 174.298 174.700 -0.143 0.000 1.039 17 T CA 1.359 63.359 62.100 -0.167 0.000 1.150 17 T CB -1.569 67.334 68.868 0.059 0.000 0.864 17 T HN 0.245 nan 8.240 nan 0.000 0.427 18 P HA 0.005 nan 4.420 nan 0.000 0.217 18 P C 1.725 178.952 177.300 -0.122 0.000 1.150 18 P CA 0.511 63.563 63.100 -0.080 0.000 0.832 18 P CB -0.227 31.444 31.700 -0.048 0.000 0.787 19 L N -0.167 120.956 121.223 -0.167 0.000 2.012 19 L HA -0.154 4.178 4.340 -0.013 0.000 0.210 19 L C 2.310 179.015 176.870 -0.276 0.000 1.073 19 L CA 1.855 56.569 54.840 -0.211 0.000 0.748 19 L CB -1.395 40.518 42.059 -0.243 0.000 0.891 19 L HN -0.158 nan 8.230 nan 0.000 0.431 20 I N -0.421 119.964 120.570 -0.309 0.000 2.179 20 I HA -0.243 3.919 4.170 -0.013 0.000 0.242 20 I C 2.456 178.464 176.117 -0.183 0.000 1.088 20 I CA 1.267 62.396 61.300 -0.285 0.000 1.357 20 I CB -0.710 37.100 38.000 -0.317 0.000 1.051 20 I HN 0.342 nan 8.210 nan 0.000 0.409 21 E N 0.909 121.026 120.200 -0.138 0.000 2.058 21 E HA -0.284 4.058 4.350 -0.013 0.000 0.194 21 E C 2.113 178.665 176.600 -0.081 0.000 0.997 21 E CA 1.431 57.780 56.400 -0.084 0.000 0.801 21 E CB -0.442 29.226 29.700 -0.054 0.000 0.746 21 E HN 0.592 nan 8.360 nan 0.000 0.450 22 Q N 0.273 120.019 119.800 -0.089 0.000 2.020 22 Q HA -0.148 4.184 4.340 -0.013 0.000 0.202 22 Q C 2.207 178.163 176.000 -0.074 0.000 0.982 22 Q CA 1.385 57.146 55.803 -0.070 0.000 0.838 22 Q CB 0.080 28.777 28.738 -0.068 0.000 0.899 22 Q HN 0.211 nan 8.270 nan 0.000 0.423 23 Q N 0.222 119.947 119.800 -0.125 0.000 2.369 23 Q HA -0.045 4.287 4.340 -0.013 0.000 0.206 23 Q C -0.025 175.924 176.000 -0.086 0.000 0.963 23 Q CA 0.641 56.373 55.803 -0.119 0.000 0.894 23 Q CB 0.340 28.909 28.738 -0.281 0.000 0.965 23 Q HN 0.346 nan 8.270 nan 0.000 0.475 24 K N 0.101 120.445 120.400 -0.094 0.000 3.192 24 K HA -0.164 4.148 4.320 -0.013 0.000 0.278 24 K C -0.426 176.132 176.600 -0.070 0.000 1.164 24 K CA 0.278 56.522 56.287 -0.071 0.000 0.816 24 K CB -2.276 30.195 32.500 -0.049 0.000 1.256 24 K HN 0.265 nan 8.250 nan 0.000 0.497 25 I N 1.990 122.503 120.570 -0.096 0.000 2.517 25 I HA -0.016 4.146 4.170 -0.013 0.000 0.285 25 I C -0.754 175.360 176.117 -0.006 0.000 1.106 25 I CA -1.734 59.534 61.300 -0.053 0.000 1.402 25 I CB 0.550 38.472 38.000 -0.129 0.000 1.399 25 I HN -0.043 nan 8.210 nan 0.000 0.535 26 P HA -0.013 nan 4.420 nan 0.000 0.217 26 P C 0.435 177.849 177.300 0.191 0.000 1.151 26 P CA 0.657 63.768 63.100 0.018 0.000 0.828 26 P CB 0.282 31.873 31.700 -0.183 0.000 0.788 27 G N -1.078 107.878 108.800 0.261 0.000 2.719 27 G HA2 0.673 4.625 3.960 -0.013 0.000 0.298 27 G HA3 0.673 4.625 3.960 -0.013 0.000 0.298 27 G C -1.855 173.325 174.900 0.466 0.000 1.411 27 G CA -0.391 44.936 45.100 0.378 0.000 0.991 27 G HN 0.066 nan 8.290 nan 0.000 0.509 28 M N 1.508 121.416 119.600 0.515 0.000 2.413 28 M HA 0.728 5.200 4.480 -0.013 0.000 0.287 28 M C -1.528 175.121 176.300 0.581 0.000 1.186 28 M CA -0.661 54.909 55.300 0.449 0.000 0.927 28 M CB 2.304 35.022 32.600 0.197 0.000 1.715 28 M HN 0.958 nan 8.290 nan 0.000 0.478 29 A N 3.324 126.360 122.820 0.360 0.000 2.393 29 A HA 0.868 5.180 4.320 -0.013 0.000 0.306 29 A C -1.784 176.037 177.584 0.395 0.000 1.050 29 A CA -0.611 51.683 52.037 0.428 0.000 0.724 29 A CB 1.894 21.119 19.000 0.375 0.000 1.248 29 A HN 0.621 nan 8.150 nan 0.000 0.424 30 V N 0.823 121.070 119.914 0.554 0.000 2.789 30 V HA 0.813 4.925 4.120 -0.013 0.000 0.311 30 V C 0.058 176.445 176.094 0.488 0.000 1.073 30 V CA -0.179 62.425 62.300 0.506 0.000 0.921 30 V CB 1.909 34.098 31.823 0.609 0.000 1.009 30 V HN 1.461 nan 8.190 nan 0.000 0.426 31 A N 3.840 126.866 122.820 0.343 0.000 2.371 31 A HA 0.898 5.210 4.320 -0.013 0.000 0.311 31 A C -1.220 176.469 177.584 0.175 0.000 1.068 31 A CA -0.553 51.600 52.037 0.195 0.000 0.744 31 A CB 1.838 20.889 19.000 0.085 0.000 1.239 31 A HN 0.683 nan 8.150 nan 0.000 0.435 32 V N 3.320 123.342 119.914 0.179 0.000 2.444 32 V HA 0.364 4.476 4.120 -0.013 0.000 0.294 32 V C -0.918 175.305 176.094 0.214 0.000 1.022 32 V CA -0.267 62.162 62.300 0.216 0.000 0.850 32 V CB 1.306 33.288 31.823 0.266 0.000 0.992 32 V HN 0.708 nan 8.190 nan 0.000 0.426 33 I N 5.905 126.551 120.570 0.128 0.000 2.297 33 I HA 0.368 4.530 4.170 -0.013 0.000 0.291 33 I C -0.631 175.589 176.117 0.173 0.000 1.033 33 I CA -0.239 61.115 61.300 0.089 0.000 1.253 33 I CB 0.551 38.526 38.000 -0.041 0.000 1.396 33 I HN 0.595 nan 8.210 nan 0.000 0.476 34 Y N 5.158 125.547 120.300 0.148 0.000 2.350 34 Y HA 0.344 4.886 4.550 -0.013 0.000 0.338 34 Y C 0.596 176.549 175.900 0.089 0.000 0.961 34 Y CA -0.862 57.303 58.100 0.107 0.000 1.100 34 Y CB 1.142 39.680 38.460 0.130 0.000 1.179 34 Y HN 0.652 nan 8.280 nan 0.000 0.454 35 Q N 4.643 124.144 119.800 -0.499 0.000 2.434 35 Q HA -0.287 4.045 4.340 -0.013 0.000 0.299 35 Q C 1.084 177.006 176.000 -0.129 0.000 1.286 35 Q CA 1.356 56.957 55.803 -0.337 0.000 0.872 35 Q CB -1.344 27.199 28.738 -0.324 0.000 1.193 35 Q HN 1.356 nan 8.270 nan 0.000 0.466 36 G N -0.305 108.429 108.800 -0.110 0.000 2.225 36 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.254 36 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.254 36 G C 0.025 174.884 174.900 -0.069 0.000 0.988 36 G CA 0.603 45.649 45.100 -0.090 0.000 0.625 36 G HN 0.435 nan 8.290 nan 0.000 0.527 37 K N 1.489 121.877 120.400 -0.020 0.000 2.156 37 K HA 0.704 5.016 4.320 -0.013 0.000 0.254 37 K C -2.748 173.649 176.600 -0.339 0.000 0.950 37 K CA -2.224 53.969 56.287 -0.157 0.000 0.849 37 K CB 2.686 35.092 32.500 -0.156 0.000 1.100 37 K HN 0.065 nan 8.250 nan 0.000 0.434 38 P HA 0.244 nan 4.420 nan 0.000 0.287 38 P C -1.598 175.009 177.300 -1.155 0.000 1.270 38 P CA -0.437 62.277 63.100 -0.643 0.000 0.844 38 P CB 0.543 31.893 31.700 -0.583 0.000 1.068 39 Y N 0.400 120.382 120.300 -0.531 0.000 2.332 39 Y HA 0.389 4.931 4.550 -0.013 0.000 0.325 39 Y C -0.353 175.218 175.900 -0.547 0.000 1.054 39 Y CA -0.517 57.322 58.100 -0.434 0.000 1.119 39 Y CB 1.324 39.715 38.460 -0.115 0.000 1.168 39 Y HN 0.252 nan 8.280 nan 0.000 0.439 40 Y N 2.842 123.022 120.300 -0.201 0.000 2.361 40 Y HA 0.676 5.218 4.550 -0.013 0.000 0.332 40 Y C -0.734 174.788 175.900 -0.630 0.000 1.101 40 Y CA -1.207 56.768 58.100 -0.207 0.000 1.137 40 Y CB 1.100 39.486 38.460 -0.124 0.000 1.207 40 Y HN 0.389 nan 8.280 nan 0.000 0.463 41 F N 0.199 120.218 119.950 0.116 0.000 2.569 41 F HA 0.615 5.134 4.527 -0.014 0.000 0.312 41 F C -0.071 175.587 175.800 -0.237 0.000 1.109 41 F CA -0.762 57.100 58.000 -0.230 0.000 0.919 41 F CB 2.513 41.279 39.000 -0.389 0.000 1.211 41 F HN 0.273 nan 8.300 nan 0.000 0.446 42 T N 2.459 116.788 114.554 -0.375 0.000 2.909 42 T HA 0.573 4.915 4.350 -0.013 0.000 0.299 42 T C -1.844 172.705 174.700 -0.251 0.000 1.073 42 T CA -0.624 61.427 62.100 -0.081 0.000 0.999 42 T CB 1.390 70.273 68.868 0.026 0.000 1.098 42 T HN 0.496 nan 8.240 nan 0.000 0.477 43 W N 1.116 122.523 121.300 0.178 0.000 3.363 43 W HA 0.450 5.102 4.660 -0.014 0.000 0.306 43 W C 0.545 177.153 176.519 0.148 0.000 1.253 43 W CA -0.300 57.135 57.345 0.150 0.000 1.195 43 W CB 1.270 30.820 29.460 0.150 0.000 1.366 43 W HN 1.184 nan 8.180 nan 0.000 0.551 44 G N 1.253 110.281 108.800 0.380 0.000 2.598 44 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.244 44 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.244 44 G C -1.820 173.155 174.900 0.124 0.000 1.302 44 G CA -0.394 44.924 45.100 0.363 0.000 0.903 44 G HN 0.449 nan 8.290 nan 0.000 0.575 45 Y N 0.298 120.682 120.300 0.139 0.000 2.352 45 Y HA 0.656 5.199 4.550 -0.013 0.000 0.339 45 Y C 1.327 177.315 175.900 0.147 0.000 0.992 45 Y CA 0.080 58.248 58.100 0.113 0.000 1.100 45 Y CB 1.733 40.224 38.460 0.051 0.000 1.192 45 Y HN 0.876 nan 8.280 nan 0.000 0.458 46 A N 1.116 124.066 122.820 0.218 0.000 1.943 46 A HA 0.008 4.320 4.320 -0.013 0.000 0.213 46 A C 0.265 178.039 177.584 0.316 0.000 1.181 46 A CA 1.102 53.243 52.037 0.173 0.000 0.653 46 A CB 0.115 19.153 19.000 0.063 0.000 0.833 46 A HN 0.643 nan 8.150 nan 0.000 0.451 47 D N -0.861 119.742 120.400 0.337 0.000 2.473 47 D HA 0.422 5.054 4.640 -0.013 0.000 0.253 47 D C 0.603 177.105 176.300 0.338 0.000 1.233 47 D CA -0.385 53.849 54.000 0.389 0.000 0.908 47 D CB 0.998 42.005 40.800 0.345 0.000 1.170 47 D HN 0.152 nan 8.370 nan 0.000 0.558 48 I N 2.306 123.034 120.570 0.264 0.000 2.090 48 I HA -0.251 3.911 4.170 -0.013 0.000 0.236 48 I C 2.402 178.523 176.117 0.007 0.000 1.064 48 I CA 1.391 62.710 61.300 0.032 0.000 1.324 48 I CB 0.056 37.907 38.000 -0.249 0.000 1.044 48 I HN 0.475 nan 8.210 nan 0.000 0.399 49 A N 0.120 122.943 122.820 0.005 0.000 2.015 49 A HA -0.184 4.129 4.320 -0.013 0.000 0.219 49 A C 2.045 179.653 177.584 0.039 0.000 1.163 49 A CA 1.456 53.486 52.037 -0.012 0.000 0.646 49 A CB -0.369 18.604 19.000 -0.045 0.000 0.806 49 A HN 0.317 nan 8.150 nan 0.000 0.448 50 K N -0.775 119.680 120.400 0.091 0.000 2.444 50 K HA 0.115 4.427 4.320 -0.013 0.000 0.193 50 K C -0.139 176.550 176.600 0.149 0.000 1.024 50 K CA 0.120 56.472 56.287 0.107 0.000 1.077 50 K CB 0.233 32.805 32.500 0.120 0.000 0.833 50 K HN 0.279 nan 8.250 nan 0.000 0.517 51 K N 1.092 121.621 120.400 0.216 0.000 2.975 51 K HA -0.198 4.114 4.320 -0.013 0.000 0.257 51 K C -0.875 175.879 176.600 0.256 0.000 1.005 51 K CA 0.759 57.273 56.287 0.378 0.000 0.738 51 K CB -1.611 31.068 32.500 0.299 0.000 1.236 51 K HN 0.203 nan 8.250 nan 0.000 0.483 52 Q N 0.203 120.128 119.800 0.208 0.000 2.267 52 Q HA 0.300 4.632 4.340 -0.013 0.000 0.255 52 Q C -2.143 173.807 176.000 -0.084 0.000 0.923 52 Q CA -2.040 53.800 55.803 0.061 0.000 0.925 52 Q CB 0.844 29.636 28.738 0.091 0.000 1.195 52 Q HN 0.058 nan 8.270 nan 0.000 0.417 53 P HA 0.149 nan 4.420 nan 0.000 0.276 53 P C -0.284 176.963 177.300 -0.088 0.000 1.252 53 P CA -0.544 62.383 63.100 -0.288 0.000 0.802 53 P CB 0.769 32.347 31.700 -0.203 0.000 1.035 54 V N 1.736 121.637 119.914 -0.022 0.000 2.455 54 V HA 0.267 4.379 4.120 -0.013 0.000 0.273 54 V C 1.119 177.263 176.094 0.083 0.000 1.045 54 V CA 0.447 62.807 62.300 0.100 0.000 0.976 54 V CB 0.238 32.226 31.823 0.275 0.000 0.993 54 V HN 0.820 nan 8.190 nan 0.000 0.475 55 T N 1.859 116.456 114.554 0.071 0.000 2.807 55 T HA 0.368 4.710 4.350 -0.013 0.000 0.277 55 T C 0.483 175.219 174.700 0.060 0.000 1.006 55 T CA -0.679 61.440 62.100 0.031 0.000 1.006 55 T CB 1.591 70.449 68.868 -0.016 0.000 1.274 55 T HN 0.442 nan 8.240 nan 0.000 0.569 56 Q N -0.400 119.386 119.800 -0.022 0.000 2.482 56 Q HA 0.090 4.422 4.340 -0.013 0.000 0.209 56 Q C 1.218 177.179 176.000 -0.066 0.000 0.961 56 Q CA 0.654 56.416 55.803 -0.068 0.000 0.945 56 Q CB -0.044 28.534 28.738 -0.267 0.000 1.012 56 Q HN 0.563 nan 8.270 nan 0.000 0.515 57 Q N -0.753 119.015 119.800 -0.054 0.000 2.247 57 Q HA 0.109 4.441 4.340 -0.013 0.000 0.211 57 Q C -0.337 175.652 176.000 -0.019 0.000 0.861 57 Q CA 0.178 55.922 55.803 -0.099 0.000 0.949 57 Q CB 1.226 29.869 28.738 -0.157 0.000 1.115 57 Q HN 0.051 nan 8.270 nan 0.000 0.507 58 T N 1.041 115.634 114.554 0.065 0.000 2.851 58 T HA 0.300 4.643 4.350 -0.013 0.000 0.298 58 T C -0.177 174.609 174.700 0.143 0.000 0.977 58 T CA -0.068 62.067 62.100 0.059 0.000 1.126 58 T CB 0.370 69.244 68.868 0.010 0.000 0.916 58 T HN 0.130 nan 8.240 nan 0.000 0.529 59 L N 4.069 125.342 121.223 0.083 0.000 2.289 59 L HA 0.541 4.873 4.340 -0.013 0.000 0.285 59 L C -0.645 176.354 176.870 0.214 0.000 1.049 59 L CA -0.616 54.330 54.840 0.177 0.000 0.804 59 L CB 0.577 42.684 42.059 0.080 0.000 1.195 59 L HN 0.537 nan 8.230 nan 0.000 0.428 60 F N 0.505 120.575 119.950 0.200 0.000 2.522 60 F HA 0.341 4.861 4.527 -0.012 0.000 0.324 60 F C 0.440 176.176 175.800 -0.107 0.000 1.077 60 F CA -0.941 57.186 58.000 0.211 0.000 0.944 60 F CB 1.376 40.598 39.000 0.369 0.000 1.175 60 F HN 0.385 nan 8.300 nan 0.000 0.468 61 E N 3.162 123.069 120.200 -0.488 0.000 2.292 61 E HA 0.090 4.432 4.350 -0.013 0.000 0.265 61 E C 0.539 177.094 176.600 -0.075 0.000 1.093 61 E CA 0.035 56.181 56.400 -0.423 0.000 0.922 61 E CB 0.486 29.728 29.700 -0.764 0.000 1.001 61 E HN 0.595 nan 8.360 nan 0.000 0.444 62 L N 3.007 124.262 121.223 0.053 0.000 2.551 62 L HA 0.019 4.351 4.340 -0.013 0.000 0.228 62 L C 1.502 178.480 176.870 0.180 0.000 1.153 62 L CA 0.351 55.283 54.840 0.154 0.000 0.851 62 L CB -1.091 41.074 42.059 0.178 0.000 0.959 62 L HN 0.847 nan 8.230 nan 0.000 0.451 63 G N 1.134 110.032 108.800 0.164 0.000 2.627 63 G HA2 -0.424 3.528 3.960 -0.013 0.000 0.312 63 G HA3 -0.424 3.528 3.960 -0.013 0.000 0.312 63 G C 0.974 176.024 174.900 0.250 0.000 1.299 63 G CA 0.726 45.955 45.100 0.214 0.000 0.989 63 G HN 0.378 nan 8.290 nan 0.000 0.547 64 S N -0.316 115.529 115.700 0.241 0.000 2.488 64 S HA -0.069 4.393 4.470 -0.013 0.000 0.246 64 S C 2.169 176.915 174.600 0.244 0.000 0.992 64 S CA 1.730 60.094 58.200 0.274 0.000 0.963 64 S CB -0.218 63.188 63.200 0.343 0.000 0.754 64 S HN 1.017 nan 8.310 nan 0.000 0.519 65 V N 1.868 121.918 119.914 0.227 0.000 2.759 65 V HA -0.134 3.978 4.120 -0.013 0.000 0.256 65 V C 2.397 178.654 176.094 0.272 0.000 1.080 65 V CA 1.548 63.976 62.300 0.213 0.000 1.101 65 V CB -1.129 30.840 31.823 0.243 0.000 0.698 65 V HN 0.500 nan 8.190 nan 0.000 0.477 66 S N 0.237 116.116 115.700 0.298 0.000 2.407 66 S HA -0.291 4.171 4.470 -0.013 0.000 0.235 66 S C 1.892 176.689 174.600 0.328 0.000 1.036 66 S CA 1.608 60.014 58.200 0.342 0.000 1.013 66 S CB -0.352 62.966 63.200 0.195 0.000 0.820 66 S HN 0.663 nan 8.310 nan 0.000 0.476 67 K N 0.795 121.319 120.400 0.207 0.000 2.281 67 K HA -0.111 4.201 4.320 -0.013 0.000 0.203 67 K C 2.302 178.915 176.600 0.021 0.000 1.046 67 K CA 1.597 57.967 56.287 0.139 0.000 0.938 67 K CB -0.566 32.026 32.500 0.155 0.000 0.737 67 K HN 0.664 nan 8.250 nan 0.000 0.458 68 T N -1.599 112.869 114.554 -0.143 0.000 3.014 68 T HA -0.023 4.319 4.350 -0.013 0.000 0.263 68 T C 1.707 176.379 174.700 -0.047 0.000 1.078 68 T CA 0.389 62.193 62.100 -0.493 0.000 1.135 68 T CB -0.233 67.885 68.868 -1.252 0.000 0.895 68 T HN -0.031 nan 8.240 nan 0.000 0.480 69 F N 2.450 122.452 119.950 0.086 0.000 2.060 69 F HA 0.053 4.572 4.527 -0.013 0.000 0.295 69 F C 3.016 178.869 175.800 0.089 0.000 1.120 69 F CA 1.357 59.350 58.000 -0.011 0.000 1.205 69 F CB -1.250 37.649 39.000 -0.168 0.000 0.986 69 F HN 0.083 nan 8.300 nan 0.000 0.470 70 T N -0.535 114.219 114.554 0.333 0.000 2.803 70 T HA -0.156 4.186 4.350 -0.013 0.000 0.269 70 T C 2.208 177.080 174.700 0.287 0.000 1.052 70 T CA 1.385 63.687 62.100 0.338 0.000 1.136 70 T CB -0.941 68.129 68.868 0.338 0.000 0.864 70 T HN 0.457 nan 8.240 nan 0.000 0.467 71 G N 0.254 109.183 108.800 0.215 0.000 2.430 71 G HA2 -0.052 3.900 3.960 -0.013 0.000 0.216 71 G HA3 -0.052 3.900 3.960 -0.013 0.000 0.216 71 G C 1.639 176.674 174.900 0.225 0.000 1.146 71 G CA 0.303 45.522 45.100 0.199 0.000 0.793 71 G HN 0.429 nan 8.290 nan 0.000 0.537 72 V N 0.580 120.637 119.914 0.239 0.000 2.407 72 V HA -0.041 4.071 4.120 -0.013 0.000 0.245 72 V C 2.609 178.809 176.094 0.176 0.000 1.041 72 V CA 1.272 63.727 62.300 0.259 0.000 1.040 72 V CB -0.165 31.905 31.823 0.410 0.000 0.671 72 V HN 0.339 nan 8.190 nan 0.000 0.455 73 L N 1.337 122.637 121.223 0.128 0.000 2.127 73 L HA -0.096 4.236 4.340 -0.013 0.000 0.211 73 L C 2.146 179.012 176.870 -0.007 0.000 1.089 73 L CA 2.426 57.264 54.840 -0.004 0.000 0.757 73 L CB -1.030 40.940 42.059 -0.148 0.000 0.899 73 L HN 0.289 nan 8.230 nan 0.000 0.434 74 G N -1.883 106.970 108.800 0.088 0.000 2.551 74 G HA2 -0.018 3.934 3.960 -0.013 0.000 0.216 74 G HA3 -0.018 3.934 3.960 -0.013 0.000 0.216 74 G C 1.446 176.421 174.900 0.124 0.000 1.137 74 G CA 0.363 45.516 45.100 0.087 0.000 0.798 74 G HN 0.555 nan 8.290 nan 0.000 0.536 75 G N 0.625 109.511 108.800 0.144 0.000 2.430 75 G HA2 -0.107 3.845 3.960 -0.013 0.000 0.216 75 G HA3 -0.107 3.845 3.960 -0.013 0.000 0.216 75 G C 1.334 176.283 174.900 0.082 0.000 1.146 75 G CA 1.184 46.363 45.100 0.131 0.000 0.793 75 G HN 0.441 nan 8.290 nan 0.000 0.537 76 D N 0.819 121.254 120.400 0.060 0.000 2.084 76 D HA 0.009 4.641 4.640 -0.013 0.000 0.194 76 D C 2.727 179.023 176.300 -0.005 0.000 0.990 76 D CA 1.513 55.526 54.000 0.022 0.000 0.826 76 D CB -0.278 40.522 40.800 0.000 0.000 0.971 76 D HN 0.194 nan 8.370 nan 0.000 0.453 77 A N 0.190 122.992 122.820 -0.031 0.000 1.917 77 A HA -0.179 4.133 4.320 -0.013 0.000 0.219 77 A C 2.396 179.967 177.584 -0.022 0.000 1.182 77 A CA 1.535 53.537 52.037 -0.058 0.000 0.633 77 A CB -0.943 17.983 19.000 -0.122 0.000 0.819 77 A HN 0.426 nan 8.150 nan 0.000 0.448 78 I N -0.357 120.219 120.570 0.011 0.000 2.142 78 I HA -0.282 3.880 4.170 -0.013 0.000 0.240 78 I C 2.975 179.110 176.117 0.030 0.000 1.078 78 I CA 1.181 62.502 61.300 0.035 0.000 1.343 78 I CB -0.446 37.594 38.000 0.067 0.000 1.046 78 I HN 0.345 nan 8.210 nan 0.000 0.405 79 A N 0.697 123.535 122.820 0.030 0.000 1.972 79 A HA -0.185 4.127 4.320 -0.013 0.000 0.219 79 A C 2.307 179.897 177.584 0.011 0.000 1.169 79 A CA 1.434 53.485 52.037 0.024 0.000 0.635 79 A CB -0.595 18.421 19.000 0.026 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.446 80 R N -1.419 119.082 120.500 0.001 0.000 2.323 80 R HA 0.129 4.461 4.340 -0.013 0.000 0.198 80 R C 1.408 177.707 176.300 -0.001 0.000 0.988 80 R CA 0.539 56.635 56.100 -0.007 0.000 1.041 80 R CB -0.235 30.051 30.300 -0.022 0.000 0.926 80 R HN 0.700 nan 8.270 nan 0.000 0.476 81 G N 1.084 109.890 108.800 0.009 0.000 2.168 81 G HA2 -0.336 3.616 3.960 -0.013 0.000 0.263 81 G HA3 -0.336 3.616 3.960 -0.013 0.000 0.263 81 G C 0.601 175.516 174.900 0.024 0.000 0.977 81 G CA 0.685 45.796 45.100 0.018 0.000 0.659 81 G HN 0.481 nan 8.290 nan 0.000 0.533 82 E N -0.396 119.811 120.200 0.013 0.000 2.208 82 E HA 0.205 4.547 4.350 -0.013 0.000 0.193 82 E C 1.539 178.173 176.600 0.058 0.000 0.988 82 E CA 1.157 57.568 56.400 0.018 0.000 0.828 82 E CB 0.125 29.813 29.700 -0.019 0.000 0.763 82 E HN 0.920 nan 8.360 nan 0.000 0.478 83 I N -3.175 117.421 120.570 0.043 0.000 3.191 83 I HA 0.536 4.698 4.170 -0.013 0.000 0.313 83 I C -1.279 174.895 176.117 0.095 0.000 1.193 83 I CA -1.284 60.062 61.300 0.077 0.000 0.968 83 I CB 2.408 40.311 38.000 -0.162 0.000 1.262 83 I HN -0.357 nan 8.210 nan 0.000 0.456 84 K N 1.812 122.302 120.400 0.150 0.000 2.513 84 K HA 0.516 4.828 4.320 -0.013 0.000 0.251 84 K C -0.043 176.633 176.600 0.126 0.000 0.939 84 K CA -0.700 55.659 56.287 0.120 0.000 0.793 84 K CB 2.532 35.102 32.500 0.116 0.000 1.241 84 K HN 0.770 nan 8.250 nan 0.000 0.431 85 L N 1.380 122.657 121.223 0.089 0.000 2.191 85 L HA -0.171 4.161 4.340 -0.013 0.000 0.212 85 L C 2.010 178.901 176.870 0.035 0.000 1.103 85 L CA 1.512 56.387 54.840 0.058 0.000 0.769 85 L CB -0.278 41.766 42.059 -0.024 0.000 0.908 85 L HN 0.697 nan 8.230 nan 0.000 0.438 86 S N -2.264 113.464 115.700 0.047 0.000 2.515 86 S HA -0.042 4.420 4.470 -0.013 0.000 0.231 86 S C 0.634 175.277 174.600 0.073 0.000 0.987 86 S CA -0.072 58.150 58.200 0.037 0.000 0.936 86 S CB -0.425 62.796 63.200 0.035 0.000 0.766 86 S HN 0.242 nan 8.310 nan 0.000 0.528 87 D N 3.960 124.438 120.400 0.130 0.000 2.399 87 D HA 0.334 4.966 4.640 -0.013 0.000 0.241 87 D C -2.419 173.997 176.300 0.193 0.000 1.133 87 D CA -1.518 52.585 54.000 0.171 0.000 0.890 87 D CB 0.622 41.600 40.800 0.297 0.000 1.201 87 D HN 0.213 nan 8.370 nan 0.000 0.432 88 P HA 0.105 nan 4.420 nan 0.000 0.277 88 P C 0.594 178.039 177.300 0.241 0.000 1.240 88 P CA -0.319 62.895 63.100 0.189 0.000 0.798 88 P CB 0.657 32.443 31.700 0.144 0.000 0.979 89 T N 0.578 115.302 114.554 0.284 0.000 2.684 89 T HA -0.154 4.188 4.350 -0.013 0.000 0.267 89 T C 1.677 176.496 174.700 0.198 0.000 1.036 89 T CA 2.682 64.947 62.100 0.276 0.000 1.148 89 T CB -1.256 67.771 68.868 0.264 0.000 0.863 89 T HN 0.637 nan 8.240 nan 0.000 0.436 90 T N 1.070 115.699 114.554 0.125 0.000 2.822 90 T HA -0.144 4.198 4.350 -0.013 0.000 0.270 90 T C 1.760 176.463 174.700 0.005 0.000 1.064 90 T CA 1.320 63.447 62.100 0.045 0.000 1.131 90 T CB -0.355 68.534 68.868 0.034 0.000 0.858 90 T HN 0.407 nan 8.240 nan 0.000 0.483 91 K N 0.303 120.667 120.400 -0.060 0.000 2.211 91 K HA -0.140 4.172 4.320 -0.013 0.000 0.204 91 K C 1.145 177.466 176.600 -0.464 0.000 1.047 91 K CA 1.264 57.376 56.287 -0.292 0.000 0.935 91 K CB -0.172 32.081 32.500 -0.411 0.000 0.728 91 K HN 0.582 nan 8.250 nan 0.000 0.452 92 Y N -2.643 117.682 120.300 0.042 0.000 2.442 92 Y HA 0.117 4.659 4.550 -0.013 0.000 0.250 92 Y C 0.354 176.291 175.900 0.062 0.000 1.113 92 Y CA -0.524 57.583 58.100 0.013 0.000 1.273 92 Y CB 0.502 38.933 38.460 -0.049 0.000 1.138 92 Y HN 0.110 nan 8.280 nan 0.000 0.522 93 W N 3.360 124.645 121.300 -0.025 0.000 2.036 93 W HA 0.398 5.050 4.660 -0.014 0.000 0.294 93 W C -2.320 174.134 176.519 -0.109 0.000 0.948 93 W CA -3.734 53.558 57.345 -0.089 0.000 1.774 93 W CB 0.784 30.138 29.460 -0.176 0.000 1.950 93 W HN -0.125 nan 8.180 nan 0.000 0.384 94 P HA -0.285 nan 4.420 nan 0.000 0.217 94 P C 0.941 178.204 177.300 -0.061 0.000 1.158 94 P CA 2.353 65.473 63.100 0.033 0.000 0.887 94 P CB 0.360 32.090 31.700 0.050 0.000 0.792 95 E N -1.136 119.016 120.200 -0.080 0.000 2.510 95 E HA -0.070 4.272 4.350 -0.013 0.000 0.202 95 E C 0.642 176.968 176.600 -0.455 0.000 1.072 95 E CA 0.168 56.441 56.400 -0.212 0.000 0.883 95 E CB -0.899 28.726 29.700 -0.125 0.000 0.818 95 E HN 0.147 nan 8.360 nan 0.000 0.548 96 L N 1.764 122.633 121.223 -0.590 0.000 2.384 96 L HA 0.070 4.403 4.340 -0.013 0.000 0.258 96 L C 1.050 177.727 176.870 -0.321 0.000 1.266 96 L CA 0.317 54.726 54.840 -0.717 0.000 1.162 96 L CB -0.385 41.125 42.059 -0.915 0.000 1.375 96 L HN 0.099 nan 8.230 nan 0.000 0.420 97 T N -0.824 113.606 114.554 -0.205 0.000 2.942 97 T HA 0.141 4.483 4.350 -0.013 0.000 0.265 97 T C 1.090 175.828 174.700 0.062 0.000 1.062 97 T CA 0.320 62.387 62.100 -0.054 0.000 1.139 97 T CB -0.225 68.614 68.868 -0.049 0.000 0.883 97 T HN 0.541 nan 8.240 nan 0.000 0.468 98 A N 3.153 126.060 122.820 0.144 0.000 2.616 98 A HA 0.112 4.424 4.320 -0.013 0.000 0.234 98 A C 1.708 179.439 177.584 0.245 0.000 1.024 98 A CA 0.028 52.213 52.037 0.246 0.000 0.758 98 A CB 0.269 19.525 19.000 0.428 0.000 0.939 98 A HN 0.538 nan 8.150 nan 0.000 0.510 99 K N 2.495 122.958 120.400 0.105 0.000 2.147 99 K HA -0.260 4.052 4.320 -0.013 0.000 0.205 99 K C 1.514 178.142 176.600 0.047 0.000 1.049 99 K CA 1.934 58.263 56.287 0.069 0.000 0.936 99 K CB -0.548 31.956 32.500 0.006 0.000 0.722 99 K HN 0.891 nan 8.250 nan 0.000 0.446 100 Q N 0.642 120.412 119.800 -0.049 0.000 2.152 100 Q HA -0.160 4.172 4.340 -0.013 0.000 0.206 100 Q C 1.830 177.728 176.000 -0.170 0.000 0.985 100 Q CA 1.975 57.647 55.803 -0.219 0.000 0.863 100 Q CB -0.902 27.565 28.738 -0.451 0.000 0.904 100 Q HN 0.431 nan 8.270 nan 0.000 0.422 101 W N 1.929 123.291 121.300 0.104 0.000 2.480 101 W HA -0.078 4.573 4.660 -0.014 0.000 0.257 101 W C 1.553 178.151 176.519 0.131 0.000 1.235 101 W CA 0.566 58.000 57.345 0.147 0.000 1.218 101 W CB -0.442 29.081 29.460 0.106 0.000 1.131 101 W HN 0.279 nan 8.180 nan 0.000 0.606 102 N N 0.187 119.039 118.700 0.254 0.000 1.942 102 N HA -0.244 4.488 4.740 -0.013 0.000 0.159 102 N C 1.631 177.265 175.510 0.207 0.000 0.811 102 N CA 1.984 55.144 53.050 0.182 0.000 0.859 102 N CB -0.958 37.591 38.487 0.104 0.000 0.940 102 N HN 0.197 nan 8.380 nan 0.000 1.040 103 G N 0.366 109.279 108.800 0.189 0.000 3.440 103 G HA2 0.275 4.227 3.960 -0.013 0.000 0.263 103 G HA3 0.275 4.227 3.960 -0.013 0.000 0.263 103 G C 0.235 175.344 174.900 0.349 0.000 1.236 103 G CA -0.282 44.953 45.100 0.226 0.000 0.927 103 G HN 0.298 nan 8.290 nan 0.000 0.530 104 I N 2.941 123.748 120.570 0.395 0.000 2.308 104 I HA 0.145 4.307 4.170 -0.013 0.000 0.293 104 I C 1.193 177.593 176.117 0.472 0.000 1.078 104 I CA -0.336 61.298 61.300 0.555 0.000 1.292 104 I CB 0.668 38.967 38.000 0.498 0.000 1.423 104 I HN 0.112 nan 8.210 nan 0.000 0.493 105 T N 2.970 117.718 114.554 0.324 0.000 2.810 105 T HA 0.365 4.707 4.350 -0.013 0.000 0.277 105 T C 1.259 176.047 174.700 0.147 0.000 0.973 105 T CA -0.751 61.406 62.100 0.095 0.000 0.949 105 T CB 1.204 69.989 68.868 -0.139 0.000 1.075 105 T HN 0.415 nan 8.240 nan 0.000 0.537 106 L N 0.151 121.469 121.223 0.159 0.000 2.141 106 L HA 0.015 4.347 4.340 -0.013 0.000 0.209 106 L C 2.511 179.413 176.870 0.054 0.000 1.094 106 L CA 0.717 55.707 54.840 0.251 0.000 0.763 106 L CB -0.681 41.572 42.059 0.322 0.000 0.908 106 L HN 0.596 nan 8.230 nan 0.000 0.437 107 L N -0.664 120.520 121.223 -0.065 0.000 2.017 107 L HA -0.236 4.096 4.340 -0.013 0.000 0.208 107 L C 2.681 179.536 176.870 -0.024 0.000 1.073 107 L CA 1.892 56.624 54.840 -0.181 0.000 0.745 107 L CB -0.747 41.194 42.059 -0.196 0.000 0.894 107 L HN 0.215 nan 8.230 nan 0.000 0.432 108 H N -0.153 118.995 119.070 0.130 0.000 2.289 108 H HA -0.166 4.382 4.556 -0.013 0.000 0.296 108 H C 2.409 177.758 175.328 0.035 0.000 1.091 108 H CA 2.103 58.245 56.048 0.158 0.000 1.274 108 H CB -0.717 29.163 29.762 0.196 0.000 1.364 108 H HN 0.338 nan 8.280 nan 0.000 0.490 109 L N -0.006 121.332 121.223 0.191 0.000 1.990 109 L HA -0.221 4.111 4.340 -0.013 0.000 0.213 109 L C 2.825 179.600 176.870 -0.158 0.000 1.072 109 L CA 1.289 56.188 54.840 0.098 0.000 0.755 109 L CB -0.695 41.498 42.059 0.224 0.000 0.889 109 L HN 0.261 nan 8.230 nan 0.000 0.432 110 A N -0.411 122.113 122.820 -0.494 0.000 1.978 110 A HA -0.196 4.116 4.320 -0.013 0.000 0.220 110 A C 2.039 179.204 177.584 -0.698 0.000 1.170 110 A CA 2.235 53.728 52.037 -0.908 0.000 0.636 110 A CB -0.725 17.319 19.000 -1.593 0.000 0.810 110 A HN 0.551 nan 8.150 nan 0.000 0.448 111 T N -6.211 108.057 114.554 -0.476 0.000 3.215 111 T HA 0.346 4.688 4.350 -0.013 0.000 0.271 111 T C 0.189 174.640 174.700 -0.415 0.000 1.012 111 T CA 0.154 61.983 62.100 -0.453 0.000 0.899 111 T CB -0.628 68.339 68.868 0.166 0.000 1.089 111 T HN 0.698 nan 8.240 nan 0.000 0.552 112 Y N 0.727 121.022 120.300 -0.009 0.000 4.079 112 Y HA -0.266 4.276 4.550 -0.013 0.000 0.223 112 Y C 1.279 177.146 175.900 -0.055 0.000 1.155 112 Y CA 0.631 58.717 58.100 -0.023 0.000 1.805 112 Y CB -3.155 35.293 38.460 -0.019 0.000 1.571 112 Y HN 0.621 nan 8.280 nan 0.000 0.654 113 T N -4.287 110.257 114.554 -0.016 0.000 3.176 113 T HA 0.655 4.997 4.350 -0.013 0.000 0.263 113 T C 1.463 176.081 174.700 -0.137 0.000 1.021 113 T CA 0.169 62.153 62.100 -0.195 0.000 0.905 113 T CB 0.505 68.991 68.868 -0.636 0.000 1.057 113 T HN 0.528 nan 8.240 nan 0.000 0.558 114 A N 1.180 124.012 122.820 0.019 0.000 2.209 114 A HA 0.560 4.872 4.320 -0.013 0.000 0.212 114 A C 1.888 179.562 177.584 0.150 0.000 1.158 114 A CA 0.417 52.474 52.037 0.032 0.000 0.742 114 A CB -0.957 18.100 19.000 0.094 0.000 0.790 114 A HN 1.467 nan 8.150 nan 0.000 0.472 115 G N -2.732 106.215 108.800 0.245 0.000 2.173 115 G HA2 0.340 4.292 3.960 -0.013 0.000 0.174 115 G HA3 0.340 4.292 3.960 -0.013 0.000 0.174 115 G C 1.055 176.171 174.900 0.360 0.000 1.025 115 G CA 0.354 45.675 45.100 0.367 0.000 0.706 115 G HN 2.063 nan 8.290 nan 0.000 0.499 116 G N -1.332 107.724 108.800 0.427 0.000 2.173 116 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.174 116 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.174 116 G C 0.297 175.424 174.900 0.379 0.000 1.025 116 G CA 0.063 45.310 45.100 0.246 0.000 0.706 116 G HN 1.254 nan 8.290 nan 0.000 0.499 117 L N 1.549 122.793 121.223 0.035 0.000 2.397 117 L HA 0.384 4.716 4.340 -0.013 0.000 0.271 117 L C -1.219 175.645 176.870 -0.010 0.000 1.148 117 L CA -1.944 52.673 54.840 -0.372 0.000 0.825 117 L CB 0.560 42.336 42.059 -0.470 0.000 1.117 117 L HN -0.014 nan 8.230 nan 0.000 0.456 118 P HA -0.097 nan 4.420 nan 0.000 0.265 118 P C 0.523 177.887 177.300 0.106 0.000 1.187 118 P CA -0.139 63.036 63.100 0.125 0.000 0.766 118 P CB 0.678 32.494 31.700 0.194 0.000 0.820 119 L N 1.863 123.147 121.223 0.101 0.000 2.013 119 L HA -0.156 4.176 4.340 -0.013 0.000 0.212 119 L C 0.899 177.818 176.870 0.082 0.000 1.073 119 L CA 2.044 56.940 54.840 0.094 0.000 0.753 119 L CB -0.379 41.744 42.059 0.107 0.000 0.890 119 L HN 0.359 nan 8.230 nan 0.000 0.432 120 Q N -0.637 119.201 119.800 0.065 0.000 2.348 120 Q HA 0.405 4.737 4.340 -0.013 0.000 0.271 120 Q C -1.136 174.855 176.000 -0.015 0.000 1.067 120 Q CA -0.779 55.046 55.803 0.036 0.000 0.839 120 Q CB 2.321 31.067 28.738 0.012 0.000 1.354 120 Q HN -0.046 nan 8.270 nan 0.000 0.447 121 V N 3.761 123.626 119.914 -0.082 0.000 2.498 121 V HA 0.212 4.324 4.120 -0.013 0.000 0.279 121 V C -2.008 173.925 176.094 -0.268 0.000 1.048 121 V CA -1.402 60.709 62.300 -0.314 0.000 0.967 121 V CB 0.964 32.629 31.823 -0.263 0.000 0.988 121 V HN 0.621 nan 8.190 nan 0.000 0.473 122 P HA 0.046 nan 4.420 nan 0.000 0.264 122 P C 0.235 177.459 177.300 -0.128 0.000 1.183 122 P CA -0.054 62.941 63.100 -0.175 0.000 0.763 122 P CB 0.422 32.051 31.700 -0.119 0.000 0.807 123 D N 2.269 122.635 120.400 -0.057 0.000 2.310 123 D HA -0.189 4.443 4.640 -0.013 0.000 0.212 123 D C 0.969 177.256 176.300 -0.022 0.000 0.965 123 D CA 1.093 55.075 54.000 -0.029 0.000 0.879 123 D CB -0.320 40.478 40.800 -0.004 0.000 0.921 123 D HN 0.378 nan 8.370 nan 0.000 0.510 124 E N 0.938 121.124 120.200 -0.024 0.000 2.152 124 E HA -0.051 4.292 4.350 -0.013 0.000 0.192 124 E C 0.860 177.454 176.600 -0.010 0.000 0.983 124 E CA 0.116 56.512 56.400 -0.006 0.000 0.818 124 E CB -0.619 29.085 29.700 0.007 0.000 0.758 124 E HN 0.185 nan 8.360 nan 0.000 0.467 125 V N 3.321 123.208 119.914 -0.045 0.000 2.382 125 V HA -0.051 4.061 4.120 -0.013 0.000 0.250 125 V C 1.276 177.357 176.094 -0.023 0.000 1.069 125 V CA 0.619 62.893 62.300 -0.043 0.000 1.130 125 V CB -0.290 31.442 31.823 -0.150 0.000 1.165 125 V HN 0.161 nan 8.190 nan 0.000 0.483 126 K N 2.496 122.901 120.400 0.008 0.000 2.102 126 K HA 0.089 4.401 4.320 -0.013 0.000 0.206 126 K C 1.261 177.875 176.600 0.022 0.000 1.031 126 K CA 0.751 57.045 56.287 0.012 0.000 0.962 126 K CB -0.007 32.502 32.500 0.015 0.000 0.811 126 K HN 0.674 nan 8.250 nan 0.000 0.453 127 S N 0.437 116.161 115.700 0.039 0.000 2.608 127 S HA 0.069 4.531 4.470 -0.013 0.000 0.261 127 S C 1.040 175.688 174.600 0.079 0.000 1.314 127 S CA -0.518 57.712 58.200 0.050 0.000 0.992 127 S CB 1.526 64.760 63.200 0.056 0.000 0.935 127 S HN 0.122 nan 8.310 nan 0.000 0.564 128 S N 1.124 116.869 115.700 0.076 0.000 2.442 128 S HA -0.092 4.371 4.470 -0.013 0.000 0.236 128 S C 2.002 176.730 174.600 0.214 0.000 1.007 128 S CA 1.127 59.398 58.200 0.117 0.000 0.965 128 S CB -0.651 62.592 63.200 0.071 0.000 0.773 128 S HN 0.753 nan 8.310 nan 0.000 0.504 129 S N 1.434 117.228 115.700 0.157 0.000 2.355 129 S HA -0.143 4.319 4.470 -0.013 0.000 0.222 129 S C 1.629 176.333 174.600 0.174 0.000 1.031 129 S CA 1.109 59.405 58.200 0.160 0.000 0.993 129 S CB -0.465 62.798 63.200 0.105 0.000 0.859 129 S HN 0.414 nan 8.310 nan 0.000 0.453 130 D N 0.944 121.431 120.400 0.145 0.000 2.123 130 D HA -0.114 4.519 4.640 -0.013 0.000 0.196 130 D C 1.944 178.377 176.300 0.222 0.000 0.992 130 D CA 0.931 55.016 54.000 0.141 0.000 0.833 130 D CB -0.420 40.434 40.800 0.090 0.000 0.954 130 D HN 0.308 nan 8.370 nan 0.000 0.455 131 L N 0.984 122.365 121.223 0.263 0.000 2.012 131 L HA -0.145 4.187 4.340 -0.013 0.000 0.210 131 L C 2.262 179.532 176.870 0.667 0.000 1.073 131 L CA 1.236 56.338 54.840 0.438 0.000 0.748 131 L CB -0.408 41.886 42.059 0.391 0.000 0.891 131 L HN 0.079 nan 8.230 nan 0.000 0.431 132 L N -0.762 120.779 121.223 0.529 0.000 2.027 132 L HA -0.236 4.096 4.340 -0.013 0.000 0.206 132 L C 2.724 179.677 176.870 0.138 0.000 1.074 132 L CA 1.672 56.657 54.840 0.242 0.000 0.745 132 L CB -0.470 41.684 42.059 0.157 0.000 0.898 132 L HN 0.322 nan 8.230 nan 0.000 0.433 133 R N -0.960 119.645 120.500 0.175 0.000 2.083 133 R HA -0.252 4.080 4.340 -0.013 0.000 0.237 133 R C 2.127 178.524 176.300 0.161 0.000 1.137 133 R CA 2.037 58.216 56.100 0.132 0.000 0.951 133 R CB -0.682 29.697 30.300 0.132 0.000 0.851 133 R HN 0.335 nan 8.270 nan 0.000 0.434 134 F N 0.574 120.568 119.950 0.073 0.000 2.027 134 F HA -0.321 4.199 4.527 -0.012 0.000 0.297 134 F C 1.746 177.563 175.800 0.029 0.000 1.129 134 F CA 1.623 59.622 58.000 -0.001 0.000 1.195 134 F CB -0.806 38.124 39.000 -0.117 0.000 0.960 134 F HN -0.014 nan 8.300 nan 0.000 0.485 135 Y N 0.373 120.680 120.300 0.011 0.000 2.224 135 Y HA -0.229 4.313 4.550 -0.013 0.000 0.289 135 Y C 2.703 178.796 175.900 0.321 0.000 1.146 135 Y CA 1.633 59.749 58.100 0.027 0.000 1.182 135 Y CB -0.853 37.681 38.460 0.124 0.000 0.983 135 Y HN 0.195 nan 8.280 nan 0.000 0.524 136 Q N 0.109 120.059 119.800 0.251 0.000 2.050 136 Q HA -0.155 4.177 4.340 -0.013 0.000 0.202 136 Q C 1.501 177.629 176.000 0.212 0.000 0.980 136 Q CA 1.263 57.220 55.803 0.256 0.000 0.840 136 Q CB -0.440 28.328 28.738 0.050 0.000 0.898 136 Q HN 0.527 nan 8.270 nan 0.000 0.424 137 N N -0.486 118.275 118.700 0.102 0.000 2.515 137 N HA -0.078 4.655 4.740 -0.013 0.000 0.185 137 N C -0.016 175.492 175.510 -0.004 0.000 1.109 137 N CA 0.087 53.159 53.050 0.037 0.000 0.903 137 N CB -0.237 38.269 38.487 0.032 0.000 0.969 137 N HN 0.237 nan 8.380 nan 0.000 0.450 138 W N 3.187 124.369 121.300 -0.197 0.000 2.446 138 W HA 0.180 4.832 4.660 -0.013 0.000 0.316 138 W C -0.752 175.610 176.519 -0.261 0.000 1.376 138 W CA -0.460 56.716 57.345 -0.281 0.000 1.300 138 W CB 0.279 29.497 29.460 -0.403 0.000 1.351 138 W HN -0.041 nan 8.180 nan 0.000 0.530 139 Q N 7.896 127.179 119.800 -0.861 0.000 2.312 139 Q HA 0.528 4.860 4.340 -0.013 0.000 0.263 139 Q C -2.304 172.767 176.000 -1.548 0.000 0.995 139 Q CA -2.577 52.551 55.803 -1.124 0.000 0.853 139 Q CB 0.903 29.273 28.738 -0.612 0.000 1.300 139 Q HN 0.291 nan 8.270 nan 0.000 0.448 140 P HA 0.131 nan 4.420 nan 0.000 0.274 140 P C -0.548 176.278 177.300 -0.791 0.000 1.231 140 P CA -0.168 62.146 63.100 -1.310 0.000 0.790 140 P CB 1.252 32.345 31.700 -1.012 0.000 0.951 141 A N 1.932 124.253 122.820 -0.831 0.000 2.014 141 A HA 0.173 4.485 4.320 -0.013 0.000 0.210 141 A C 0.290 177.394 177.584 -0.800 0.000 1.188 141 A CA 0.490 51.951 52.037 -0.961 0.000 0.731 141 A CB -0.111 17.909 19.000 -1.634 0.000 0.858 141 A HN 0.537 nan 8.150 nan 0.000 0.464 142 W N -1.595 119.650 121.300 -0.093 0.000 2.850 142 W HA 0.715 5.367 4.660 -0.014 0.000 0.349 142 W C 0.181 176.644 176.519 -0.092 0.000 1.133 142 W CA -1.460 55.838 57.345 -0.079 0.000 1.117 142 W CB 0.698 30.125 29.460 -0.055 0.000 1.442 142 W HN 0.194 nan 8.180 nan 0.000 0.575 143 A N 3.222 126.139 122.820 0.161 0.000 2.498 143 A HA 0.409 4.721 4.320 -0.013 0.000 0.239 143 A C -2.044 175.559 177.584 0.032 0.000 1.068 143 A CA -0.751 51.323 52.037 0.062 0.000 0.766 143 A CB -0.847 18.191 19.000 0.063 0.000 1.003 143 A HN 0.148 nan 8.150 nan 0.000 0.497 144 P HA 0.259 nan 4.420 nan 0.000 0.270 144 P C 0.884 178.062 177.300 -0.203 0.000 1.223 144 P CA 1.355 64.315 63.100 -0.234 0.000 0.785 144 P CB 0.428 31.881 31.700 -0.412 0.000 0.923 145 G N 0.613 109.186 108.800 -0.379 0.000 2.179 145 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.257 145 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.257 145 G C 0.592 175.429 174.900 -0.104 0.000 1.010 145 G CA 0.820 45.873 45.100 -0.078 0.000 0.736 145 G HN 0.762 nan 8.290 nan 0.000 0.513 146 T N -5.094 109.367 114.554 -0.155 0.000 2.954 146 T HA 0.534 4.876 4.350 -0.013 0.000 0.252 146 T C 0.501 175.065 174.700 -0.228 0.000 0.983 146 T CA 1.087 63.117 62.100 -0.117 0.000 0.941 146 T CB 0.789 69.636 68.868 -0.035 0.000 1.141 146 T HN 0.469 nan 8.240 nan 0.000 0.500 147 Q N 0.962 120.601 119.800 -0.270 0.000 2.315 147 Q HA 0.526 4.858 4.340 -0.013 0.000 0.273 147 Q C -1.364 174.476 176.000 -0.266 0.000 1.053 147 Q CA -0.683 54.892 55.803 -0.380 0.000 0.817 147 Q CB 2.376 30.703 28.738 -0.685 0.000 1.326 147 Q HN 0.390 nan 8.270 nan 0.000 0.423 148 R N 2.998 123.359 120.500 -0.231 0.000 2.312 148 R HA 0.672 5.004 4.340 -0.013 0.000 0.311 148 R C -1.485 174.823 176.300 0.014 0.000 1.004 148 R CA -0.582 55.472 56.100 -0.078 0.000 0.902 148 R CB 0.604 30.879 30.300 -0.043 0.000 1.073 148 R HN 0.596 nan 8.270 nan 0.000 0.457 149 L N 5.682 126.988 121.223 0.138 0.000 2.529 149 L HA 0.249 4.581 4.340 -0.013 0.000 0.260 149 L C -1.467 175.454 176.870 0.085 0.000 0.997 149 L CA -0.657 54.284 54.840 0.169 0.000 0.885 149 L CB 0.960 43.226 42.059 0.345 0.000 1.185 149 L HN 0.642 nan 8.230 nan 0.000 0.442 150 Y N 4.428 124.588 120.300 -0.232 0.000 2.805 150 Y HA 0.354 4.896 4.550 -0.014 0.000 0.331 150 Y C 0.158 175.873 175.900 -0.309 0.000 1.241 150 Y CA 1.046 58.757 58.100 -0.648 0.000 1.546 150 Y CB 0.349 38.502 38.460 -0.510 0.000 1.248 150 Y HN 0.768 nan 8.280 nan 0.000 0.559 151 A N 5.548 128.055 122.820 -0.522 0.000 2.566 151 A HA 0.338 4.650 4.320 -0.013 0.000 0.297 151 A C -0.153 177.381 177.584 -0.083 0.000 1.059 151 A CA -0.899 51.066 52.037 -0.121 0.000 0.691 151 A CB 0.973 20.004 19.000 0.051 0.000 1.282 151 A HN 0.722 nan 8.150 nan 0.000 0.401 152 N N 1.049 119.754 118.700 0.009 0.000 2.109 152 N HA -0.138 4.594 4.740 -0.013 0.000 0.188 152 N C 2.133 177.724 175.510 0.134 0.000 1.034 152 N CA 2.054 55.158 53.050 0.090 0.000 0.846 152 N CB -0.346 38.242 38.487 0.168 0.000 1.010 152 N HN 0.897 nan 8.380 nan 0.000 0.425 153 S N -0.329 115.466 115.700 0.158 0.000 2.488 153 S HA -0.102 4.360 4.470 -0.013 0.000 0.246 153 S C 1.913 176.712 174.600 0.331 0.000 0.992 153 S CA 1.547 59.913 58.200 0.277 0.000 0.963 153 S CB -0.163 63.203 63.200 0.277 0.000 0.754 153 S HN 0.290 nan 8.310 nan 0.000 0.519 154 S N 0.743 116.570 115.700 0.211 0.000 2.559 154 S HA 0.253 4.715 4.470 -0.013 0.000 0.212 154 S C 1.573 176.264 174.600 0.151 0.000 0.994 154 S CA 0.282 58.594 58.200 0.187 0.000 0.903 154 S CB -0.660 62.647 63.200 0.180 0.000 0.861 154 S HN 0.516 nan 8.310 nan 0.000 0.601 155 I N 1.794 122.439 120.570 0.126 0.000 2.567 155 I HA 0.028 4.190 4.170 -0.013 0.000 0.257 155 I C 2.000 178.193 176.117 0.127 0.000 1.184 155 I CA 1.321 62.671 61.300 0.083 0.000 1.451 155 I CB -0.479 37.542 38.000 0.036 0.000 1.089 155 I HN 0.486 nan 8.210 nan 0.000 0.441 156 G N 0.687 109.542 108.800 0.091 0.000 2.404 156 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.215 156 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.215 156 G C 1.526 176.399 174.900 -0.045 0.000 1.174 156 G CA 0.902 45.998 45.100 -0.006 0.000 0.780 156 G HN 0.397 nan 8.290 nan 0.000 0.537 157 L N -0.181 121.058 121.223 0.027 0.000 2.017 157 L HA 0.071 4.403 4.340 -0.013 0.000 0.208 157 L C 2.488 179.330 176.870 -0.047 0.000 1.073 157 L CA 1.818 56.608 54.840 -0.084 0.000 0.745 157 L CB -0.752 41.196 42.059 -0.186 0.000 0.894 157 L HN 0.226 nan 8.230 nan 0.000 0.432 158 F N 0.457 120.349 119.950 -0.097 0.000 2.115 158 F HA -0.188 4.331 4.527 -0.014 0.000 0.300 158 F C 2.129 177.867 175.800 -0.102 0.000 1.092 158 F CA 1.915 59.857 58.000 -0.097 0.000 1.245 158 F CB -0.993 37.964 39.000 -0.072 0.000 0.995 158 F HN 0.153 nan 8.300 nan 0.000 0.481 159 G N -0.336 108.440 108.800 -0.041 0.000 2.459 159 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.217 159 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.217 159 G C 1.852 176.662 174.900 -0.150 0.000 1.183 159 G CA 1.044 46.081 45.100 -0.106 0.000 0.776 159 G HN 0.653 nan 8.290 nan 0.000 0.552 160 A N 0.116 122.784 122.820 -0.254 0.000 1.908 160 A HA 0.028 4.340 4.320 -0.013 0.000 0.218 160 A C 2.357 179.787 177.584 -0.257 0.000 1.181 160 A CA 1.616 53.510 52.037 -0.239 0.000 0.627 160 A CB -0.366 18.447 19.000 -0.313 0.000 0.818 160 A HN 0.310 nan 8.150 nan 0.000 0.445 161 L N -0.786 120.235 121.223 -0.336 0.000 2.131 161 L HA 0.066 4.399 4.340 -0.013 0.000 0.206 161 L C 2.906 179.485 176.870 -0.484 0.000 1.087 161 L CA 1.597 56.217 54.840 -0.367 0.000 0.767 161 L CB -1.166 40.683 42.059 -0.350 0.000 0.917 161 L HN 0.380 nan 8.230 nan 0.000 0.441 162 A N -0.510 121.940 122.820 -0.617 0.000 2.076 162 A HA -0.128 4.184 4.320 -0.013 0.000 0.220 162 A C 2.029 179.370 177.584 -0.405 0.000 1.160 162 A CA 1.716 53.349 52.037 -0.673 0.000 0.653 162 A CB -0.785 17.640 19.000 -0.958 0.000 0.801 162 A HN 0.343 nan 8.150 nan 0.000 0.455 163 V N -4.135 115.611 119.914 -0.279 0.000 3.647 163 V HA 0.106 4.218 4.120 -0.013 0.000 0.279 163 V C 1.600 177.602 176.094 -0.154 0.000 1.314 163 V CA 0.676 62.856 62.300 -0.200 0.000 1.125 163 V CB -0.328 31.401 31.823 -0.156 0.000 0.907 163 V HN 0.289 nan 8.190 nan 0.000 0.434 164 K N 1.589 121.897 120.400 -0.153 0.000 2.002 164 K HA -0.024 4.288 4.320 -0.013 0.000 0.209 164 K C 0.153 176.729 176.600 -0.041 0.000 1.048 164 K CA 1.921 58.156 56.287 -0.087 0.000 0.930 164 K CB -1.711 30.760 32.500 -0.047 0.000 0.714 164 K HN 0.485 nan 8.250 nan 0.000 0.438 165 P HA -0.146 nan 4.420 nan 0.000 0.215 165 P C 1.591 178.871 177.300 -0.033 0.000 1.157 165 P CA 1.696 64.799 63.100 0.005 0.000 0.868 165 P CB -0.215 31.504 31.700 0.033 0.000 0.788 166 S N -0.913 114.748 115.700 -0.064 0.000 2.420 166 S HA -0.103 4.359 4.470 -0.013 0.000 0.237 166 S C 1.915 176.473 174.600 -0.070 0.000 1.023 166 S CA 1.740 59.894 58.200 -0.076 0.000 0.991 166 S CB -1.687 61.446 63.200 -0.111 0.000 0.792 166 S HN 0.380 nan 8.310 nan 0.000 0.488 167 G N 0.292 109.052 108.800 -0.067 0.000 2.205 167 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.261 167 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.261 167 G C 0.024 174.880 174.900 -0.072 0.000 0.980 167 G CA 0.501 45.565 45.100 -0.060 0.000 0.632 167 G HN 0.602 nan 8.290 nan 0.000 0.533 168 L N 1.540 122.709 121.223 -0.091 0.000 2.399 168 L HA 0.601 4.933 4.340 -0.013 0.000 0.265 168 L C 1.450 178.256 176.870 -0.106 0.000 1.089 168 L CA -0.222 54.555 54.840 -0.105 0.000 0.802 168 L CB 1.420 43.397 42.059 -0.138 0.000 1.180 168 L HN 0.397 nan 8.230 nan 0.000 0.454 169 S N 0.163 115.804 115.700 -0.098 0.000 2.603 169 S HA 0.091 4.553 4.470 -0.013 0.000 0.268 169 S C 0.861 175.410 174.600 -0.085 0.000 1.317 169 S CA -0.477 57.681 58.200 -0.070 0.000 1.012 169 S CB 0.613 63.782 63.200 -0.052 0.000 0.926 169 S HN 0.548 nan 8.310 nan 0.000 0.539 170 F N 1.433 121.284 119.950 -0.167 0.000 2.043 170 F HA -0.180 4.339 4.527 -0.013 0.000 0.297 170 F C 2.569 178.247 175.800 -0.204 0.000 1.118 170 F CA 2.443 60.330 58.000 -0.188 0.000 1.202 170 F CB -0.364 38.525 39.000 -0.185 0.000 0.965 170 F HN 0.928 nan 8.300 nan 0.000 0.482 171 E N -0.452 119.728 120.200 -0.033 0.000 2.110 171 E HA -0.270 4.072 4.350 -0.013 0.000 0.193 171 E C 2.261 178.697 176.600 -0.275 0.000 0.988 171 E CA 1.251 57.558 56.400 -0.155 0.000 0.804 171 E CB -0.260 29.428 29.700 -0.019 0.000 0.745 171 E HN 0.596 nan 8.360 nan 0.000 0.458 172 Q N -0.485 119.191 119.800 -0.207 0.000 2.119 172 Q HA -0.132 4.200 4.340 -0.013 0.000 0.201 172 Q C 2.066 177.896 176.000 -0.283 0.000 0.972 172 Q CA 1.145 56.825 55.803 -0.204 0.000 0.847 172 Q CB -0.017 28.639 28.738 -0.138 0.000 0.903 172 Q HN 0.326 nan 8.270 nan 0.000 0.433 173 A N 0.460 123.073 122.820 -0.345 0.000 1.930 173 A HA -0.200 4.112 4.320 -0.013 0.000 0.217 173 A C 1.961 179.245 177.584 -0.501 0.000 1.175 173 A CA 1.349 53.157 52.037 -0.380 0.000 0.627 173 A CB -0.422 18.332 19.000 -0.410 0.000 0.815 173 A HN 0.348 nan 8.150 nan 0.000 0.443 174 M N -0.207 118.965 119.600 -0.714 0.000 2.065 174 M HA -0.194 4.278 4.480 -0.013 0.000 0.259 174 M C 2.099 177.753 176.300 -1.077 0.000 1.069 174 M CA 2.301 57.026 55.300 -0.958 0.000 1.110 174 M CB -0.880 31.041 32.600 -1.131 0.000 1.328 174 M HN 0.554 nan 8.290 nan 0.000 0.405 175 Q N -0.846 118.427 119.800 -0.878 0.000 1.895 175 Q HA -0.232 4.100 4.340 -0.013 0.000 0.217 175 Q C 1.945 177.743 176.000 -0.337 0.000 1.003 175 Q CA 3.692 59.159 55.803 -0.560 0.000 0.871 175 Q CB -0.624 27.939 28.738 -0.290 0.000 0.941 175 Q HN 0.752 nan 8.270 nan 0.000 0.421 176 T N -1.721 112.674 114.554 -0.265 0.000 2.737 176 T HA -0.209 4.133 4.350 -0.013 0.000 0.269 176 T C 1.792 176.384 174.700 -0.179 0.000 1.040 176 T CA 1.669 63.660 62.100 -0.182 0.000 1.142 176 T CB -0.249 68.526 68.868 -0.156 0.000 0.861 176 T HN 0.214 nan 8.240 nan 0.000 0.456 177 R N -0.363 119.991 120.500 -0.243 0.000 2.173 177 R HA 0.335 4.667 4.340 -0.013 0.000 0.208 177 R C 2.033 178.253 176.300 -0.134 0.000 1.035 177 R CA 0.591 56.580 56.100 -0.184 0.000 1.004 177 R CB 0.225 30.409 30.300 -0.195 0.000 0.917 177 R HN 0.369 nan 8.270 nan 0.000 0.462 178 V N -1.570 118.226 119.914 -0.197 0.000 3.161 178 V HA 0.035 4.147 4.120 -0.013 0.000 0.221 178 V C 1.278 177.463 176.094 0.152 0.000 1.296 178 V CA 0.294 62.583 62.300 -0.019 0.000 1.306 178 V CB -0.340 31.468 31.823 -0.025 0.000 1.171 178 V HN -0.012 nan 8.190 nan 0.000 0.513 179 F N 1.750 121.606 119.950 -0.157 0.000 2.011 179 F HA -0.220 4.299 4.527 -0.014 0.000 0.296 179 F C 2.620 178.325 175.800 -0.160 0.000 1.144 179 F CA 1.711 59.586 58.000 -0.209 0.000 1.185 179 F CB -1.509 37.275 39.000 -0.360 0.000 0.961 179 F HN 0.210 nan 8.300 nan 0.000 0.485 180 Q N 0.491 120.331 119.800 0.065 0.000 1.967 180 Q HA -0.220 4.112 4.340 -0.013 0.000 0.210 180 Q C -0.159 175.841 176.000 -0.001 0.000 1.005 180 Q CA 2.417 58.211 55.803 -0.015 0.000 0.862 180 Q CB -1.966 26.738 28.738 -0.056 0.000 0.939 180 Q HN 0.281 nan 8.270 nan 0.000 0.417 181 P HA -0.188 nan 4.420 nan 0.000 0.218 181 P C 0.925 178.247 177.300 0.037 0.000 1.146 181 P CA 1.473 64.581 63.100 0.013 0.000 0.820 181 P CB -0.109 31.599 31.700 0.014 0.000 0.778 182 L N -2.107 119.159 121.223 0.073 0.000 2.592 182 L HA 0.157 4.489 4.340 -0.013 0.000 0.227 182 L C 0.650 177.554 176.870 0.057 0.000 1.127 182 L CA 0.193 55.091 54.840 0.096 0.000 0.884 182 L CB -0.648 41.526 42.059 0.193 0.000 1.065 182 L HN -0.105 nan 8.230 nan 0.000 0.457 183 K N -0.515 119.894 120.400 0.015 0.000 3.379 183 K HA -0.150 4.162 4.320 -0.013 0.000 0.300 183 K C -0.049 176.517 176.600 -0.057 0.000 1.302 183 K CA 0.438 56.712 56.287 -0.021 0.000 0.877 183 K CB -2.012 30.485 32.500 -0.006 0.000 1.343 183 K HN 0.212 nan 8.250 nan 0.000 0.488 184 L N 1.154 122.331 121.223 -0.076 0.000 2.436 184 L HA 0.065 4.397 4.340 -0.013 0.000 0.244 184 L C 1.053 177.676 176.870 -0.413 0.000 1.396 184 L CA -0.358 54.355 54.840 -0.212 0.000 1.217 184 L CB -0.328 41.574 42.059 -0.262 0.000 1.420 184 L HN 0.173 nan 8.230 nan 0.000 0.434 185 N N 0.135 118.626 118.700 -0.349 0.000 2.364 185 N HA -0.133 4.600 4.740 -0.013 0.000 0.183 185 N C 1.031 175.997 175.510 -0.906 0.000 1.022 185 N CA 1.151 53.867 53.050 -0.555 0.000 0.883 185 N CB 0.002 38.218 38.487 -0.451 0.000 0.965 185 N HN 0.548 nan 8.380 nan 0.000 0.438 186 H N -1.114 117.805 119.070 -0.253 0.000 2.510 186 H HA 0.251 4.799 4.556 -0.014 0.000 0.266 186 H C -0.243 174.885 175.328 -0.333 0.000 1.146 186 H CA -0.102 55.921 56.048 -0.042 0.000 0.993 186 H CB 0.334 30.162 29.762 0.110 0.000 1.727 186 H HN -0.097 nan 8.280 nan 0.000 0.590 187 T N 1.281 115.253 114.554 -0.970 0.000 2.795 187 T HA 0.290 4.632 4.350 -0.013 0.000 0.282 187 T C -0.451 173.320 174.700 -1.549 0.000 0.980 187 T CA -0.383 61.016 62.100 -1.169 0.000 1.012 187 T CB 1.085 69.014 68.868 -1.565 0.000 0.936 187 T HN 0.230 nan 8.240 nan 0.000 0.457 188 W N 1.630 122.644 121.300 -0.476 0.000 3.031 188 W HA 0.617 5.270 4.660 -0.011 0.000 0.337 188 W C 0.531 176.936 176.519 -0.190 0.000 1.187 188 W CA -0.795 56.397 57.345 -0.256 0.000 1.166 188 W CB 1.070 30.374 29.460 -0.259 0.000 1.437 188 W HN 0.468 nan 8.180 nan 0.000 0.551 189 I N 0.712 121.382 120.570 0.167 0.000 3.300 189 I HA 0.104 4.267 4.170 -0.013 0.000 0.279 189 I C 0.045 176.170 176.117 0.014 0.000 1.172 189 I CA 0.335 61.672 61.300 0.061 0.000 1.431 189 I CB 0.175 38.223 38.000 0.079 0.000 1.240 189 I HN 0.337 nan 8.210 nan 0.000 0.453 190 N N 0.153 118.896 118.700 0.071 0.000 2.372 190 N HA 0.343 5.075 4.740 -0.013 0.000 0.285 190 N C -0.926 174.529 175.510 -0.092 0.000 1.008 190 N CA -0.292 52.743 53.050 -0.025 0.000 0.880 190 N CB 2.567 41.045 38.487 -0.014 0.000 1.239 190 N HN -0.095 nan 8.380 nan 0.000 0.484 191 V N 2.944 122.674 119.914 -0.305 0.000 2.383 191 V HA 0.650 4.762 4.120 -0.013 0.000 0.275 191 V C -2.303 173.468 176.094 -0.538 0.000 1.036 191 V CA -1.803 60.157 62.300 -0.567 0.000 0.889 191 V CB 0.797 32.165 31.823 -0.758 0.000 0.985 191 V HN 0.557 nan 8.190 nan 0.000 0.459 192 P HA 0.348 nan 4.420 nan 0.000 0.272 192 P C -2.411 174.628 177.300 -0.435 0.000 1.223 192 P CA -1.781 60.977 63.100 -0.571 0.000 0.784 192 P CB 0.244 31.447 31.700 -0.829 0.000 0.923 193 P HA -0.194 nan 4.420 nan 0.000 0.216 193 P C 1.352 178.553 177.300 -0.165 0.000 1.150 193 P CA 2.030 65.026 63.100 -0.174 0.000 0.843 193 P CB -0.473 31.158 31.700 -0.115 0.000 0.787 194 A N -0.045 122.659 122.820 -0.193 0.000 2.076 194 A HA -0.189 4.123 4.320 -0.013 0.000 0.220 194 A C 1.833 179.323 177.584 -0.157 0.000 1.160 194 A CA 1.475 53.423 52.037 -0.147 0.000 0.653 194 A CB -0.749 18.168 19.000 -0.138 0.000 0.801 194 A HN 0.204 nan 8.150 nan 0.000 0.455 195 E N -1.101 118.943 120.200 -0.261 0.000 2.526 195 E HA 0.041 4.383 4.350 -0.013 0.000 0.208 195 E C 1.046 177.547 176.600 -0.166 0.000 0.997 195 E CA -0.043 56.222 56.400 -0.224 0.000 0.961 195 E CB 0.171 29.638 29.700 -0.389 0.000 1.030 195 E HN 0.715 nan 8.360 nan 0.000 0.483 196 E N 1.928 122.041 120.200 -0.144 0.000 2.130 196 E HA -0.217 4.125 4.350 -0.013 0.000 0.196 196 E C 2.110 178.706 176.600 -0.006 0.000 0.998 196 E CA 1.397 57.760 56.400 -0.061 0.000 0.806 196 E CB 0.088 29.762 29.700 -0.045 0.000 0.738 196 E HN 0.059 nan 8.360 nan 0.000 0.459 197 K N 1.018 121.409 120.400 -0.015 0.000 2.147 197 K HA -0.179 4.133 4.320 -0.013 0.000 0.205 197 K C 0.760 177.368 176.600 0.014 0.000 1.049 197 K CA 1.809 58.102 56.287 0.010 0.000 0.936 197 K CB -0.332 32.172 32.500 0.005 0.000 0.722 197 K HN 0.123 nan 8.250 nan 0.000 0.446 198 N N -0.273 118.426 118.700 -0.001 0.000 2.398 198 N HA -0.058 4.674 4.740 -0.013 0.000 0.188 198 N C -0.483 175.057 175.510 0.049 0.000 1.122 198 N CA -0.172 52.881 53.050 0.004 0.000 0.866 198 N CB -0.047 38.427 38.487 -0.022 0.000 0.970 198 N HN 0.112 nan 8.380 nan 0.000 0.462 199 Y N 2.684 122.905 120.300 -0.132 0.000 2.539 199 Y HA 0.459 5.004 4.550 -0.010 0.000 0.352 199 Y C 0.255 176.071 175.900 -0.139 0.000 1.004 199 Y CA -2.052 55.947 58.100 -0.169 0.000 1.278 199 Y CB -0.733 37.560 38.460 -0.278 0.000 1.136 199 Y HN 0.000 nan 8.280 nan 0.000 0.528 200 A N 5.826 128.656 122.820 0.016 0.000 2.448 200 A HA 0.145 4.457 4.320 -0.013 0.000 0.239 200 A C -0.699 176.774 177.584 -0.184 0.000 1.080 200 A CA -0.264 51.727 52.037 -0.078 0.000 0.779 200 A CB 0.155 19.063 19.000 -0.154 0.000 1.026 200 A HN 0.884 nan 8.150 nan 0.000 0.499 201 W N 0.170 121.385 121.300 -0.141 0.000 2.365 201 W HA 0.503 5.164 4.660 0.002 0.000 0.316 201 W C 0.806 176.909 176.519 -0.694 0.000 1.164 201 W CA 0.323 57.379 57.345 -0.483 0.000 1.204 201 W CB 1.403 30.504 29.460 -0.598 0.000 1.213 201 W HN 0.936 nan 8.180 nan 0.000 0.539 202 G N 1.661 110.167 108.800 -0.491 0.000 2.448 202 G HA2 0.481 4.433 3.960 -0.013 0.000 0.285 202 G HA3 0.481 4.433 3.960 -0.013 0.000 0.285 202 G C -2.117 172.302 174.900 -0.801 0.000 1.176 202 G CA -0.392 44.182 45.100 -0.877 0.000 0.852 202 G HN 0.403 nan 8.290 nan 0.000 0.530 203 Y N 0.127 120.314 120.300 -0.188 0.000 2.338 203 Y HA 0.527 5.067 4.550 -0.018 0.000 0.333 203 Y C 0.440 176.319 175.900 -0.035 0.000 0.968 203 Y CA -0.809 57.242 58.100 -0.083 0.000 1.123 203 Y CB 2.175 40.589 38.460 -0.076 0.000 1.165 203 Y HN 0.410 nan 8.280 nan 0.000 0.452 204 R N 3.239 123.793 120.500 0.090 0.000 2.473 204 R HA 0.245 4.577 4.340 -0.013 0.000 0.303 204 R C -0.597 175.742 176.300 0.065 0.000 1.002 204 R CA -0.292 55.853 56.100 0.074 0.000 0.884 204 R CB 0.757 31.090 30.300 0.055 0.000 1.173 204 R HN 0.916 nan 8.270 nan 0.000 0.464 205 E N 2.156 122.392 120.200 0.060 0.000 2.586 205 E HA -0.241 4.101 4.350 -0.013 0.000 0.259 205 E C 0.365 176.988 176.600 0.037 0.000 1.107 205 E CA 0.899 57.322 56.400 0.039 0.000 0.754 205 E CB -1.304 28.412 29.700 0.027 0.000 1.335 205 E HN 1.168 nan 8.360 nan 0.000 0.411 206 G N 0.329 109.169 108.800 0.067 0.000 2.176 206 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.252 206 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.252 206 G C 0.015 174.970 174.900 0.091 0.000 1.024 206 G CA 0.958 46.098 45.100 0.067 0.000 0.755 206 G HN 0.264 nan 8.290 nan 0.000 0.507 207 K N -0.056 120.401 120.400 0.095 0.000 2.270 207 K HA 0.705 5.017 4.320 -0.013 0.000 0.255 207 K C 0.255 176.809 176.600 -0.077 0.000 0.936 207 K CA -0.240 56.052 56.287 0.008 0.000 0.809 207 K CB 2.243 34.728 32.500 -0.026 0.000 1.131 207 K HN 0.532 nan 8.250 nan 0.000 0.427 208 A N 2.411 125.066 122.820 -0.275 0.000 2.454 208 A HA 0.379 4.691 4.320 -0.013 0.000 0.260 208 A C 0.163 177.514 177.584 -0.388 0.000 1.106 208 A CA -0.353 51.273 52.037 -0.684 0.000 0.780 208 A CB -0.174 18.101 19.000 -1.209 0.000 1.044 208 A HN 0.567 nan 8.150 nan 0.000 0.498 209 V N 1.085 120.902 119.914 -0.160 0.000 3.049 209 V HA 0.721 4.833 4.120 -0.013 0.000 0.309 209 V C -0.794 175.363 176.094 0.105 0.000 1.148 209 V CA -0.831 61.519 62.300 0.084 0.000 0.990 209 V CB 1.431 33.287 31.823 0.055 0.000 1.039 209 V HN 0.937 nan 8.190 nan 0.000 0.430 210 H N 0.855 120.083 119.070 0.262 0.000 2.572 210 H HA 0.644 5.193 4.556 -0.011 0.000 0.359 210 H C -0.289 175.139 175.328 0.167 0.000 1.134 210 H CA -0.855 55.272 56.048 0.131 0.000 1.187 210 H CB 2.146 31.873 29.762 -0.058 0.000 1.597 210 H HN 0.889 nan 8.280 nan 0.000 0.524 211 V N 3.131 123.246 119.914 0.336 0.000 2.726 211 V HA -0.108 4.004 4.120 -0.013 0.000 0.304 211 V C -0.088 176.133 176.094 0.212 0.000 1.115 211 V CA 0.723 63.169 62.300 0.243 0.000 1.264 211 V CB 0.293 32.253 31.823 0.228 0.000 0.867 211 V HN 0.772 nan 8.190 nan 0.000 0.498 212 S N 8.022 123.833 115.700 0.186 0.000 2.601 212 S HA 0.495 4.957 4.470 -0.013 0.000 0.271 212 S C -2.239 172.464 174.600 0.171 0.000 1.305 212 S CA -0.645 57.647 58.200 0.153 0.000 1.022 212 S CB 1.145 64.416 63.200 0.117 0.000 0.940 212 S HN 0.900 nan 8.310 nan 0.000 0.525 213 P HA 0.588 nan 4.420 nan 0.000 0.278 213 P C -0.226 177.130 177.300 0.094 0.000 1.238 213 P CA -0.289 62.864 63.100 0.088 0.000 0.794 213 P CB 0.800 32.531 31.700 0.051 0.000 0.955 214 G N -0.295 108.547 108.800 0.070 0.000 2.523 214 G HA2 0.529 4.481 3.960 -0.013 0.000 0.291 214 G HA3 0.529 4.481 3.960 -0.013 0.000 0.291 214 G C -1.414 173.487 174.900 0.001 0.000 1.450 214 G CA -0.360 44.778 45.100 0.063 0.000 0.790 214 G HN 0.507 nan 8.290 nan 0.000 0.496 215 A N -0.171 122.641 122.820 -0.012 0.000 2.531 215 A HA 0.500 4.812 4.320 -0.013 0.000 0.236 215 A C 1.240 178.780 177.584 -0.073 0.000 1.062 215 A CA 0.568 52.578 52.037 -0.046 0.000 0.760 215 A CB -0.078 18.892 19.000 -0.050 0.000 0.995 215 A HN 1.889 nan 8.150 nan 0.000 0.501 216 L N 0.951 122.097 121.223 -0.128 0.000 3.839 216 L HA -0.281 4.051 4.340 -0.013 0.000 0.416 216 L C 1.256 177.924 176.870 -0.336 0.000 1.195 216 L CA 1.653 56.372 54.840 -0.200 0.000 0.946 216 L CB -1.973 40.032 42.059 -0.090 0.000 1.891 216 L HN 1.028 nan 8.230 nan 0.000 0.963 217 D N -1.354 118.790 120.400 -0.427 0.000 2.085 217 D HA -0.074 4.558 4.640 -0.013 0.000 0.199 217 D C 2.012 177.864 176.300 -0.747 0.000 0.981 217 D CA 1.311 54.760 54.000 -0.918 0.000 0.834 217 D CB -0.459 39.906 40.800 -0.725 0.000 0.992 217 D HN 0.334 nan 8.370 nan 0.000 0.457 218 A N 0.924 123.471 122.820 -0.455 0.000 1.915 218 A HA -0.328 3.984 4.320 -0.013 0.000 0.220 218 A C 2.156 179.474 177.584 -0.444 0.000 1.198 218 A CA 2.616 54.453 52.037 -0.334 0.000 0.647 218 A CB -0.994 17.893 19.000 -0.188 0.000 0.825 218 A HN 0.324 nan 8.150 nan 0.000 0.456 219 E N -0.702 119.051 120.200 -0.745 0.000 2.152 219 E HA 0.117 4.459 4.350 -0.013 0.000 0.192 219 E C 2.064 178.457 176.600 -0.344 0.000 0.983 219 E CA 1.265 57.130 56.400 -0.891 0.000 0.818 219 E CB -0.258 28.910 29.700 -0.887 0.000 0.758 219 E HN 0.635 nan 8.360 nan 0.000 0.467 220 A N -0.256 122.396 122.820 -0.281 0.000 2.014 220 A HA 0.086 4.398 4.320 -0.013 0.000 0.210 220 A C 0.607 178.284 177.584 0.156 0.000 1.188 220 A CA 0.597 52.627 52.037 -0.011 0.000 0.731 220 A CB 0.009 19.078 19.000 0.115 0.000 0.858 220 A HN 0.412 nan 8.150 nan 0.000 0.464 221 Y N -4.078 116.229 120.300 0.012 0.000 3.148 221 Y HA 0.509 5.051 4.550 -0.014 0.000 0.225 221 Y C 0.621 176.530 175.900 0.016 0.000 0.885 221 Y CA -0.466 57.659 58.100 0.043 0.000 1.140 221 Y CB -0.342 38.156 38.460 0.062 0.000 1.250 221 Y HN -0.021 nan 8.280 nan 0.000 0.671 222 G N 0.482 109.200 108.800 -0.136 0.000 3.126 222 G HA2 0.350 4.302 3.960 -0.013 0.000 0.224 222 G HA3 0.350 4.302 3.960 -0.013 0.000 0.224 222 G C -0.215 174.652 174.900 -0.056 0.000 1.142 222 G CA 0.059 45.089 45.100 -0.116 0.000 0.759 222 G HN 0.160 nan 8.290 nan 0.000 0.550 223 V N 0.617 120.506 119.914 -0.043 0.000 2.546 223 V HA 0.416 4.528 4.120 -0.013 0.000 0.284 223 V C -0.232 175.784 176.094 -0.131 0.000 1.050 223 V CA -0.526 61.693 62.300 -0.134 0.000 0.981 223 V CB 1.397 33.035 31.823 -0.308 0.000 0.990 223 V HN 0.117 nan 8.190 nan 0.000 0.474 224 K N 2.327 122.625 120.400 -0.171 0.000 2.259 224 K HA 0.791 5.103 4.320 -0.013 0.000 0.252 224 K C -0.422 176.103 176.600 -0.124 0.000 0.936 224 K CA -0.159 56.046 56.287 -0.137 0.000 0.810 224 K CB 1.995 34.344 32.500 -0.252 0.000 1.143 224 K HN 0.735 nan 8.250 nan 0.000 0.427 225 S N 0.073 115.771 115.700 -0.003 0.000 2.656 225 S HA 0.642 5.104 4.470 -0.013 0.000 0.273 225 S C -1.322 173.399 174.600 0.202 0.000 1.168 225 S CA -0.673 57.541 58.200 0.023 0.000 0.817 225 S CB 1.123 64.285 63.200 -0.065 0.000 1.146 225 S HN 0.685 nan 8.310 nan 0.000 0.475 226 T N -0.362 114.298 114.554 0.176 0.000 2.950 226 T HA 0.537 4.879 4.350 -0.013 0.000 0.288 226 T C 1.437 176.264 174.700 0.211 0.000 1.035 226 T CA -0.413 61.822 62.100 0.225 0.000 1.028 226 T CB 0.661 69.603 68.868 0.123 0.000 1.109 226 T HN 0.546 nan 8.240 nan 0.000 0.514 227 I N -0.184 120.522 120.570 0.226 0.000 2.394 227 I HA 0.054 4.216 4.170 -0.013 0.000 0.251 227 I C 2.277 178.567 176.117 0.288 0.000 1.136 227 I CA 0.924 62.380 61.300 0.260 0.000 1.425 227 I CB -0.984 37.208 38.000 0.320 0.000 1.079 227 I HN 0.712 nan 8.210 nan 0.000 0.425 228 E N 1.344 121.598 120.200 0.089 0.000 2.072 228 E HA -0.196 4.146 4.350 -0.013 0.000 0.191 228 E C 1.597 178.297 176.600 0.166 0.000 0.985 228 E CA 1.419 57.843 56.400 0.040 0.000 0.801 228 E CB -0.274 29.302 29.700 -0.207 0.000 0.750 228 E HN 0.519 nan 8.360 nan 0.000 0.452 229 D N 0.497 120.977 120.400 0.133 0.000 2.117 229 D HA -0.127 4.505 4.640 -0.013 0.000 0.197 229 D C 1.916 178.352 176.300 0.226 0.000 0.987 229 D CA 1.000 55.077 54.000 0.129 0.000 0.829 229 D CB -0.083 40.731 40.800 0.022 0.000 0.961 229 D HN 0.092 nan 8.370 nan 0.000 0.460 230 M N 0.497 120.253 119.600 0.260 0.000 2.213 230 M HA -0.041 4.431 4.480 -0.013 0.000 0.263 230 M C 2.247 178.738 176.300 0.319 0.000 1.062 230 M CA 0.655 56.167 55.300 0.353 0.000 1.105 230 M CB -1.067 31.726 32.600 0.320 0.000 1.385 230 M HN -0.039 nan 8.290 nan 0.000 0.417 231 A N 0.304 123.291 122.820 0.279 0.000 1.865 231 A HA -0.201 4.111 4.320 -0.013 0.000 0.217 231 A C 2.400 180.067 177.584 0.138 0.000 1.191 231 A CA 1.880 54.039 52.037 0.202 0.000 0.623 231 A CB -0.780 18.403 19.000 0.305 0.000 0.826 231 A HN 0.418 nan 8.150 nan 0.000 0.444 232 R N -1.498 119.106 120.500 0.173 0.000 2.103 232 R HA -0.215 4.117 4.340 -0.013 0.000 0.242 232 R C 2.193 178.585 176.300 0.153 0.000 1.142 232 R CA 1.749 57.928 56.100 0.133 0.000 0.960 232 R CB -0.418 29.969 30.300 0.144 0.000 0.858 232 R HN 0.860 nan 8.270 nan 0.000 0.439 233 W N 0.694 122.018 121.300 0.040 0.000 2.318 233 W HA -0.272 4.381 4.660 -0.012 0.000 0.313 233 W C 1.573 178.053 176.519 -0.066 0.000 1.221 233 W CA 1.527 58.895 57.345 0.038 0.000 1.266 233 W CB -0.147 29.391 29.460 0.131 0.000 1.150 233 W HN -0.032 nan 8.180 nan 0.000 0.496 234 V N 0.962 120.813 119.914 -0.106 0.000 2.295 234 V HA -0.350 3.762 4.120 -0.013 0.000 0.246 234 V C 2.300 178.071 176.094 -0.537 0.000 1.049 234 V CA 2.397 64.439 62.300 -0.430 0.000 1.024 234 V CB -1.265 30.413 31.823 -0.242 0.000 0.648 234 V HN 0.211 nan 8.190 nan 0.000 0.447 235 Q N 0.131 119.760 119.800 -0.285 0.000 2.061 235 Q HA -0.188 4.144 4.340 -0.013 0.000 0.204 235 Q C 2.506 178.333 176.000 -0.289 0.000 0.984 235 Q CA 2.220 57.869 55.803 -0.257 0.000 0.846 235 Q CB -0.327 28.332 28.738 -0.132 0.000 0.902 235 Q HN 0.660 nan 8.270 nan 0.000 0.421 236 S N 0.954 116.517 115.700 -0.229 0.000 2.369 236 S HA -0.216 4.246 4.470 -0.013 0.000 0.225 236 S C 1.577 175.978 174.600 -0.330 0.000 1.043 236 S CA 1.561 59.639 58.200 -0.204 0.000 1.074 236 S CB -0.522 62.618 63.200 -0.099 0.000 0.962 236 S HN 0.418 nan 8.310 nan 0.000 0.433 237 N N 0.895 119.254 118.700 -0.570 0.000 2.244 237 N HA -0.017 4.715 4.740 -0.013 0.000 0.183 237 N C 1.497 176.592 175.510 -0.692 0.000 1.016 237 N CA 0.688 53.324 53.050 -0.690 0.000 0.866 237 N CB -0.275 37.602 38.487 -1.017 0.000 0.980 237 N HN 0.174 nan 8.380 nan 0.000 0.430 238 L N 1.191 121.946 121.223 -0.781 0.000 2.093 238 L HA -0.060 4.272 4.340 -0.013 0.000 0.208 238 L C 0.529 177.228 176.870 -0.285 0.000 1.085 238 L CA 1.742 56.262 54.840 -0.534 0.000 0.755 238 L CB -0.299 41.488 42.059 -0.453 0.000 0.904 238 L HN 0.255 nan 8.230 nan 0.000 0.435 239 K N -2.042 118.204 120.400 -0.257 0.000 2.896 239 K HA 0.285 4.598 4.320 -0.013 0.000 0.228 239 K C -2.413 174.106 176.600 -0.135 0.000 1.151 239 K CA -1.163 55.025 56.287 -0.165 0.000 1.035 239 K CB 1.017 33.434 32.500 -0.138 0.000 1.263 239 K HN -0.202 nan 8.250 nan 0.000 0.574 240 P HA -0.157 nan 4.420 nan 0.000 0.217 240 P C 1.298 178.562 177.300 -0.059 0.000 1.150 240 P CA 0.828 63.873 63.100 -0.091 0.000 0.832 240 P CB 0.176 31.827 31.700 -0.082 0.000 0.787 241 L N -0.470 120.717 121.223 -0.059 0.000 2.351 241 L HA -0.165 4.167 4.340 -0.013 0.000 0.220 241 L C 1.482 178.329 176.870 -0.039 0.000 1.127 241 L CA 1.378 56.192 54.840 -0.044 0.000 0.786 241 L CB -0.896 41.137 42.059 -0.043 0.000 0.914 241 L HN -0.025 nan 8.230 nan 0.000 0.443 242 D N -0.411 119.961 120.400 -0.046 0.000 2.350 242 D HA 0.100 4.732 4.640 -0.013 0.000 0.213 242 D C 0.879 177.162 176.300 -0.029 0.000 1.031 242 D CA 0.200 54.176 54.000 -0.040 0.000 0.861 242 D CB 0.343 41.113 40.800 -0.050 0.000 0.926 242 D HN 0.235 nan 8.370 nan 0.000 0.520 243 I N -0.344 120.211 120.570 -0.026 0.000 2.612 243 I HA 0.173 4.335 4.170 -0.013 0.000 0.295 243 I C 0.806 176.919 176.117 -0.007 0.000 1.011 243 I CA -0.263 61.031 61.300 -0.011 0.000 1.326 243 I CB 1.297 39.299 38.000 0.003 0.000 1.427 243 I HN -0.194 nan 8.210 nan 0.000 0.537 244 N N 3.632 122.331 118.700 -0.003 0.000 2.197 244 N HA -0.074 4.658 4.740 -0.013 0.000 0.184 244 N C -0.298 175.210 175.510 -0.003 0.000 1.030 244 N CA 0.198 53.245 53.050 -0.005 0.000 0.851 244 N CB -0.224 38.260 38.487 -0.006 0.000 1.003 244 N HN 0.620 nan 8.380 nan 0.000 0.430 245 E N 2.844 123.045 120.200 0.001 0.000 2.606 245 E HA -0.107 4.235 4.350 -0.013 0.000 0.248 245 E C 1.075 177.676 176.600 0.002 0.000 1.005 245 E CA 0.170 56.570 56.400 -0.000 0.000 0.946 245 E CB 0.815 30.517 29.700 0.003 0.000 0.928 245 E HN 0.442 nan 8.360 nan 0.000 0.494 246 K N 3.233 123.632 120.400 -0.002 0.000 2.026 246 K HA -0.213 4.099 4.320 -0.013 0.000 0.208 246 K C 1.581 178.184 176.600 0.005 0.000 1.048 246 K CA 2.021 58.308 56.287 -0.001 0.000 0.929 246 K CB -0.374 32.124 32.500 -0.003 0.000 0.713 246 K HN 0.502 nan 8.250 nan 0.000 0.439 247 T N 0.394 114.950 114.554 0.004 0.000 2.684 247 T HA -0.186 4.156 4.350 -0.013 0.000 0.267 247 T C 2.022 176.735 174.700 0.021 0.000 1.036 247 T CA 1.183 63.288 62.100 0.008 0.000 1.148 247 T CB -0.464 68.403 68.868 -0.001 0.000 0.863 247 T HN 0.201 nan 8.240 nan 0.000 0.436 248 L N 1.956 123.192 121.223 0.023 0.000 2.017 248 L HA -0.028 4.304 4.340 -0.013 0.000 0.208 248 L C 2.900 179.799 176.870 0.049 0.000 1.073 248 L CA 2.282 57.150 54.840 0.047 0.000 0.745 248 L CB -1.325 40.764 42.059 0.049 0.000 0.894 248 L HN 0.591 nan 8.230 nan 0.000 0.432 249 Q N -1.205 118.611 119.800 0.028 0.000 2.135 249 Q HA -0.304 4.028 4.340 -0.013 0.000 0.204 249 Q C 2.168 178.178 176.000 0.017 0.000 0.981 249 Q CA 2.240 58.051 55.803 0.014 0.000 0.856 249 Q CB -0.138 28.601 28.738 0.001 0.000 0.902 249 Q HN 0.629 nan 8.270 nan 0.000 0.425 250 Q N -0.477 119.337 119.800 0.024 0.000 2.123 250 Q HA 0.053 4.385 4.340 -0.013 0.000 0.196 250 Q C 1.989 178.020 176.000 0.052 0.000 0.958 250 Q CA 1.264 57.084 55.803 0.029 0.000 0.841 250 Q CB -0.317 28.436 28.738 0.026 0.000 0.915 250 Q HN 0.569 nan 8.270 nan 0.000 0.455 251 G N 0.902 109.739 108.800 0.062 0.000 2.529 251 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.219 251 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.219 251 G C 1.348 176.320 174.900 0.121 0.000 1.177 251 G CA 1.228 46.384 45.100 0.094 0.000 0.773 251 G HN 0.341 nan 8.290 nan 0.000 0.573 252 I N 0.784 121.415 120.570 0.103 0.000 2.118 252 I HA -0.305 3.857 4.170 -0.013 0.000 0.241 252 I C 3.145 179.315 176.117 0.088 0.000 1.070 252 I CA 1.865 63.225 61.300 0.100 0.000 1.327 252 I CB -0.299 37.714 38.000 0.022 0.000 1.034 252 I HN 0.300 nan 8.210 nan 0.000 0.405 253 Q N -0.298 119.530 119.800 0.046 0.000 2.135 253 Q HA -0.223 4.109 4.340 -0.013 0.000 0.204 253 Q C 2.192 178.230 176.000 0.064 0.000 0.981 253 Q CA 1.180 57.000 55.803 0.029 0.000 0.856 253 Q CB -0.255 28.485 28.738 0.003 0.000 0.902 253 Q HN 0.359 nan 8.270 nan 0.000 0.425 254 L N 0.503 121.789 121.223 0.104 0.000 2.093 254 L HA -0.092 4.241 4.340 -0.013 0.000 0.208 254 L C 2.260 179.285 176.870 0.259 0.000 1.085 254 L CA 1.783 56.721 54.840 0.164 0.000 0.755 254 L CB -1.199 40.961 42.059 0.169 0.000 0.904 254 L HN 0.188 nan 8.230 nan 0.000 0.435 255 A N -1.589 121.385 122.820 0.257 0.000 2.067 255 A HA -0.163 4.149 4.320 -0.013 0.000 0.219 255 A C 1.948 179.774 177.584 0.403 0.000 1.158 255 A CA 1.026 53.274 52.037 0.351 0.000 0.661 255 A CB -0.311 18.916 19.000 0.378 0.000 0.801 255 A HN 0.571 nan 8.150 nan 0.000 0.452 256 Q N -0.152 119.794 119.800 0.244 0.000 2.220 256 Q HA 0.224 4.556 4.340 -0.013 0.000 0.205 256 Q C -0.235 175.779 176.000 0.023 0.000 0.865 256 Q CA -0.296 55.574 55.803 0.111 0.000 0.960 256 Q CB 0.571 29.284 28.738 -0.041 0.000 1.097 256 Q HN 0.457 nan 8.270 nan 0.000 0.493 257 S N 0.761 116.464 115.700 0.005 0.000 2.632 257 S HA 0.372 4.834 4.470 -0.013 0.000 0.271 257 S C -0.047 174.323 174.600 -0.383 0.000 1.260 257 S CA -0.511 57.540 58.200 -0.249 0.000 1.010 257 S CB 0.778 63.758 63.200 -0.365 0.000 0.965 257 S HN 0.207 nan 8.310 nan 0.000 0.534 258 R N 1.205 121.441 120.500 -0.440 0.000 2.215 258 R HA 0.282 4.614 4.340 -0.013 0.000 0.336 258 R C -0.505 175.552 176.300 -0.406 0.000 0.996 258 R CA -0.200 55.742 56.100 -0.264 0.000 0.847 258 R CB 0.448 30.620 30.300 -0.212 0.000 1.127 258 R HN 0.670 nan 8.270 nan 0.000 0.465 259 Y N 0.633 120.912 120.300 -0.036 0.000 2.503 259 Y HA 0.157 4.699 4.550 -0.013 0.000 0.278 259 Y C -0.036 175.555 175.900 -0.515 0.000 1.111 259 Y CA 0.102 57.999 58.100 -0.339 0.000 1.270 259 Y CB 0.506 38.704 38.460 -0.437 0.000 1.063 259 Y HN 0.472 nan 8.280 nan 0.000 0.548 260 W N -0.759 120.718 121.300 0.296 0.000 3.275 260 W HA 0.474 5.126 4.660 -0.013 0.000 0.306 260 W C -1.080 175.563 176.519 0.207 0.000 1.259 260 W CA -1.035 56.443 57.345 0.222 0.000 1.194 260 W CB 0.875 30.450 29.460 0.192 0.000 1.375 260 W HN -0.485 nan 8.180 nan 0.000 0.564 261 Q N 1.231 121.264 119.800 0.387 0.000 2.365 261 Q HA 0.692 5.024 4.340 -0.013 0.000 0.269 261 Q C -1.382 174.651 176.000 0.054 0.000 1.061 261 Q CA -0.482 55.379 55.803 0.097 0.000 0.816 261 Q CB 2.613 31.354 28.738 0.005 0.000 1.325 261 Q HN 0.463 nan 8.270 nan 0.000 0.446 262 T N 2.507 117.036 114.554 -0.041 0.000 3.186 262 T HA 0.561 4.903 4.350 -0.013 0.000 0.320 262 T C 0.143 174.793 174.700 -0.084 0.000 0.955 262 T CA 0.755 62.832 62.100 -0.038 0.000 1.030 262 T CB 0.389 69.250 68.868 -0.011 0.000 1.013 262 T HN 1.022 nan 8.240 nan 0.000 0.454 263 G N 5.344 114.091 108.800 -0.088 0.000 2.561 263 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.289 263 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.289 263 G C 0.213 175.022 174.900 -0.151 0.000 1.169 263 G CA 0.789 45.832 45.100 -0.095 0.000 0.980 263 G HN 0.947 nan 8.290 nan 0.000 0.550 264 D N -0.225 120.091 120.400 -0.140 0.000 2.388 264 D HA 0.408 5.040 4.640 -0.013 0.000 0.221 264 D C 1.017 177.188 176.300 -0.214 0.000 1.133 264 D CA 0.085 53.983 54.000 -0.170 0.000 0.831 264 D CB 0.220 40.965 40.800 -0.092 0.000 0.962 264 D HN 0.491 nan 8.370 nan 0.000 0.502 265 M N 0.870 120.336 119.600 -0.224 0.000 2.478 265 M HA 0.405 4.877 4.480 -0.013 0.000 0.327 265 M C -1.642 174.489 176.300 -0.281 0.000 1.187 265 M CA -0.600 54.637 55.300 -0.105 0.000 1.022 265 M CB 1.494 34.128 32.600 0.057 0.000 1.629 265 M HN -0.090 nan 8.290 nan 0.000 0.461 266 Y N 1.633 122.050 120.300 0.196 0.000 2.350 266 Y HA 0.355 4.897 4.550 -0.013 0.000 0.338 266 Y C -0.272 175.795 175.900 0.277 0.000 0.961 266 Y CA -0.777 57.450 58.100 0.213 0.000 1.100 266 Y CB 1.548 40.100 38.460 0.153 0.000 1.179 266 Y HN 0.561 nan 8.280 nan 0.000 0.454 267 Q N 2.283 122.380 119.800 0.494 0.000 2.314 267 Q HA 0.541 4.873 4.340 -0.013 0.000 0.257 267 Q C 0.028 176.339 176.000 0.518 0.000 0.975 267 Q CA -0.093 56.006 55.803 0.492 0.000 0.933 267 Q CB 0.948 30.006 28.738 0.533 0.000 1.195 267 Q HN 0.894 nan 8.270 nan 0.000 0.426 268 G N 2.416 111.489 108.800 0.455 0.000 2.736 268 G HA2 0.449 4.401 3.960 -0.013 0.000 0.229 268 G HA3 0.449 4.401 3.960 -0.013 0.000 0.229 268 G C -1.225 173.881 174.900 0.344 0.000 1.380 268 G CA -0.618 44.773 45.100 0.486 0.000 1.040 268 G HN 0.501 nan 8.290 nan 0.000 0.568 269 L N 1.163 122.564 121.223 0.297 0.000 2.259 269 L HA 0.512 4.844 4.340 -0.013 0.000 0.288 269 L C 1.334 178.260 176.870 0.094 0.000 1.051 269 L CA 1.021 55.901 54.840 0.066 0.000 0.824 269 L CB 0.005 42.106 42.059 0.071 0.000 1.206 269 L HN 1.160 nan 8.230 nan 0.000 0.429 270 G N 2.967 111.782 108.800 0.025 0.000 5.155 270 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.239 270 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.239 270 G C 0.433 175.383 174.900 0.083 0.000 1.409 270 G CA 0.213 45.321 45.100 0.013 0.000 0.927 270 G HN 0.466 nan 8.290 nan 0.000 0.710 271 W N 1.864 123.278 121.300 0.189 0.000 2.042 271 W HA 0.544 5.197 4.660 -0.013 0.000 0.358 271 W C 0.851 177.503 176.519 0.223 0.000 1.325 271 W CA 0.201 57.653 57.345 0.179 0.000 1.311 271 W CB 0.253 29.791 29.460 0.131 0.000 1.210 271 W HN 0.416 nan 8.180 nan 0.000 0.620 272 E N 0.562 121.106 120.200 0.574 0.000 2.308 272 E HA 0.431 4.773 4.350 -0.013 0.000 0.275 272 E C -1.052 175.851 176.600 0.504 0.000 0.890 272 E CA -0.957 55.742 56.400 0.498 0.000 0.754 272 E CB 1.835 31.807 29.700 0.454 0.000 1.207 272 E HN 0.144 nan 8.360 nan 0.000 0.426 273 M N 1.886 121.742 119.600 0.427 0.000 2.619 273 M HA 0.592 5.064 4.480 -0.013 0.000 0.297 273 M C -1.465 175.093 176.300 0.429 0.000 1.229 273 M CA -0.547 54.961 55.300 0.346 0.000 0.860 273 M CB 1.507 34.214 32.600 0.179 0.000 1.741 273 M HN 0.285 nan 8.290 nan 0.000 0.462 274 L N 0.380 121.814 121.223 0.351 0.000 2.393 274 L HA 0.558 4.890 4.340 -0.013 0.000 0.260 274 L C -0.884 176.171 176.870 0.308 0.000 1.002 274 L CA -0.643 54.397 54.840 0.333 0.000 0.818 274 L CB 1.924 44.075 42.059 0.153 0.000 1.369 274 L HN 0.612 nan 8.230 nan 0.000 0.412 275 D N 0.271 120.842 120.400 0.285 0.000 2.368 275 D HA 0.022 4.654 4.640 -0.013 0.000 0.240 275 D C -0.872 175.581 176.300 0.256 0.000 1.169 275 D CA 0.143 54.274 54.000 0.219 0.000 0.906 275 D CB 1.092 41.984 40.800 0.153 0.000 1.187 275 D HN 0.403 nan 8.370 nan 0.000 0.435 276 W N 1.917 123.272 121.300 0.092 0.000 2.632 276 W HA 0.288 4.940 4.660 -0.013 0.000 0.328 276 W C -2.534 174.035 176.519 0.083 0.000 1.044 276 W CA -2.027 55.389 57.345 0.118 0.000 1.225 276 W CB 1.403 30.942 29.460 0.133 0.000 1.396 276 W HN 0.150 nan 8.180 nan 0.000 0.499 277 P HA 0.086 nan 4.420 nan 0.000 0.271 277 P C -0.205 176.674 177.300 -0.701 0.000 1.216 277 P CA 0.094 62.337 63.100 -1.428 0.000 0.776 277 P CB 0.918 32.132 31.700 -0.810 0.000 0.881 278 V N 0.052 119.534 119.914 -0.721 0.000 3.134 278 V HA 0.488 4.601 4.120 -0.013 0.000 0.313 278 V C 0.365 176.189 176.094 -0.450 0.000 1.069 278 V CA -0.911 61.159 62.300 -0.384 0.000 1.048 278 V CB 1.101 32.711 31.823 -0.354 0.000 1.119 278 V HN 0.536 nan 8.190 nan 0.000 0.461 279 N N 2.007 120.455 118.700 -0.419 0.000 2.501 279 N HA 0.412 5.144 4.740 -0.013 0.000 0.245 279 N C -1.828 173.325 175.510 -0.595 0.000 0.974 279 N CA -2.483 50.301 53.050 -0.444 0.000 0.941 279 N CB 1.707 40.019 38.487 -0.292 0.000 1.122 279 N HN 0.313 nan 8.380 nan 0.000 0.507 280 P HA -0.161 nan 4.420 nan 0.000 0.217 280 P C 0.528 177.441 177.300 -0.645 0.000 1.148 280 P CA 1.225 63.630 63.100 -1.159 0.000 0.834 280 P CB 0.505 31.130 31.700 -1.792 0.000 0.783 281 D N -0.135 119.987 120.400 -0.463 0.000 2.088 281 D HA -0.141 4.491 4.640 -0.013 0.000 0.191 281 D C 2.229 178.379 176.300 -0.250 0.000 0.992 281 D CA 2.176 55.998 54.000 -0.296 0.000 0.831 281 D CB -0.816 39.852 40.800 -0.221 0.000 0.973 281 D HN 0.237 nan 8.370 nan 0.000 0.447 282 S N 2.321 117.875 115.700 -0.244 0.000 2.380 282 S HA -0.241 4.221 4.470 -0.013 0.000 0.229 282 S C 2.406 176.893 174.600 -0.188 0.000 1.050 282 S CA 2.069 60.157 58.200 -0.188 0.000 1.100 282 S CB -1.254 61.839 63.200 -0.178 0.000 0.984 282 S HN 0.479 nan 8.310 nan 0.000 0.434 283 I N 1.067 121.465 120.570 -0.286 0.000 2.151 283 I HA -0.179 3.983 4.170 -0.013 0.000 0.243 283 I C 2.505 178.542 176.117 -0.133 0.000 1.080 283 I CA 1.959 63.120 61.300 -0.233 0.000 1.339 283 I CB -1.184 36.551 38.000 -0.441 0.000 1.039 283 I HN 0.319 nan 8.210 nan 0.000 0.409 284 I N 2.242 122.695 120.570 -0.195 0.000 2.133 284 I HA -0.285 3.877 4.170 -0.013 0.000 0.238 284 I C 2.457 178.518 176.117 -0.093 0.000 1.074 284 I CA 2.331 63.552 61.300 -0.132 0.000 1.342 284 I CB -0.798 37.109 38.000 -0.154 0.000 1.053 284 I HN 0.349 nan 8.210 nan 0.000 0.404 285 N N 1.107 119.743 118.700 -0.106 0.000 2.120 285 N HA -0.126 4.606 4.740 -0.013 0.000 0.188 285 N C 2.000 177.474 175.510 -0.059 0.000 1.024 285 N CA 1.215 54.218 53.050 -0.078 0.000 0.852 285 N CB -0.543 37.895 38.487 -0.083 0.000 1.003 285 N HN 0.389 nan 8.380 nan 0.000 0.424 286 G N 0.856 109.623 108.800 -0.055 0.000 2.485 286 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.221 286 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.221 286 G C 1.583 176.478 174.900 -0.009 0.000 1.115 286 G CA 1.275 46.361 45.100 -0.024 0.000 0.751 286 G HN 0.484 nan 8.290 nan 0.000 0.567 287 S N -0.121 115.575 115.700 -0.007 0.000 2.469 287 S HA -0.061 4.402 4.470 -0.013 0.000 0.238 287 S C 0.892 175.460 174.600 -0.053 0.000 0.998 287 S CA 0.420 58.610 58.200 -0.016 0.000 0.957 287 S CB -0.164 63.018 63.200 -0.030 0.000 0.764 287 S HN 0.395 nan 8.310 nan 0.000 0.514 288 D N 2.127 122.496 120.400 -0.051 0.000 2.487 288 D HA 0.024 4.656 4.640 -0.013 0.000 0.243 288 D C 0.575 176.835 176.300 -0.067 0.000 1.154 288 D CA 0.227 54.193 54.000 -0.055 0.000 0.876 288 D CB 0.143 40.916 40.800 -0.045 0.000 1.161 288 D HN 0.382 nan 8.370 nan 0.000 0.478 289 N N 2.634 121.289 118.700 -0.074 0.000 2.417 289 N HA -0.181 4.551 4.740 -0.013 0.000 0.187 289 N C 1.027 176.498 175.510 -0.065 0.000 1.027 289 N CA 0.721 53.718 53.050 -0.088 0.000 0.891 289 N CB 0.247 38.685 38.487 -0.081 0.000 0.956 289 N HN 0.326 nan 8.380 nan 0.000 0.442 290 K N 0.436 120.807 120.400 -0.048 0.000 2.288 290 K HA 0.022 4.334 4.320 -0.013 0.000 0.201 290 K C 1.739 178.317 176.600 -0.037 0.000 1.048 290 K CA 0.480 56.746 56.287 -0.035 0.000 0.956 290 K CB 0.263 32.746 32.500 -0.028 0.000 0.746 290 K HN 0.252 nan 8.250 nan 0.000 0.461 291 I N -1.131 119.411 120.570 -0.047 0.000 2.899 291 I HA 0.020 4.182 4.170 -0.013 0.000 0.257 291 I C 1.887 177.973 176.117 -0.051 0.000 1.115 291 I CA 0.506 61.779 61.300 -0.043 0.000 1.451 291 I CB -0.019 37.956 38.000 -0.040 0.000 1.251 291 I HN 0.056 nan 8.210 nan 0.000 0.456 292 A N 1.153 123.930 122.820 -0.073 0.000 1.927 292 A HA -0.239 4.073 4.320 -0.013 0.000 0.220 292 A C 1.978 179.469 177.584 -0.155 0.000 1.185 292 A CA 1.863 53.829 52.037 -0.119 0.000 0.639 292 A CB -0.892 18.007 19.000 -0.169 0.000 0.820 292 A HN 0.487 nan 8.150 nan 0.000 0.451 293 L N -1.153 119.992 121.223 -0.131 0.000 2.492 293 L HA 0.290 4.622 4.340 -0.013 0.000 0.223 293 L C 1.622 178.489 176.870 -0.004 0.000 1.132 293 L CA 0.474 55.264 54.840 -0.083 0.000 0.850 293 L CB -1.333 40.684 42.059 -0.070 0.000 0.966 293 L HN 0.403 nan 8.230 nan 0.000 0.454 294 A N -0.262 122.551 122.820 -0.012 0.000 2.366 294 A HA 0.582 4.894 4.320 -0.013 0.000 0.250 294 A C 0.402 177.992 177.584 0.010 0.000 1.099 294 A CA 0.185 52.225 52.037 0.006 0.000 0.794 294 A CB 0.033 19.023 19.000 -0.015 0.000 1.056 294 A HN 0.259 nan 8.150 nan 0.000 0.499 295 A N 0.788 123.609 122.820 0.001 0.000 2.279 295 A HA 0.620 4.933 4.320 -0.013 0.000 0.306 295 A C 0.228 177.699 177.584 -0.187 0.000 1.300 295 A CA -0.318 51.672 52.037 -0.079 0.000 0.925 295 A CB 0.008 18.972 19.000 -0.060 0.000 1.152 295 A HN 0.724 nan 8.150 nan 0.000 0.544 296 R N 2.445 122.824 120.500 -0.202 0.000 2.750 296 R HA 0.650 4.982 4.340 -0.013 0.000 0.281 296 R C -3.031 173.122 176.300 -0.245 0.000 0.972 296 R CA -2.007 53.980 56.100 -0.189 0.000 0.912 296 R CB 2.154 32.391 30.300 -0.104 0.000 1.187 296 R HN 0.407 nan 8.270 nan 0.000 0.464 297 P HA 0.120 nan 4.420 nan 0.000 0.280 297 P C -0.873 176.348 177.300 -0.132 0.000 1.244 297 P CA -0.381 62.595 63.100 -0.207 0.000 0.784 297 P CB 0.998 32.605 31.700 -0.155 0.000 0.913 298 V N 0.382 120.219 119.914 -0.129 0.000 2.769 298 V HA 0.590 4.702 4.120 -0.013 0.000 0.312 298 V C -0.050 176.099 176.094 0.091 0.000 1.058 298 V CA -1.023 61.254 62.300 -0.038 0.000 0.952 298 V CB 1.994 33.710 31.823 -0.178 0.000 1.019 298 V HN 0.408 nan 8.190 nan 0.000 0.445 299 K N 2.277 122.794 120.400 0.195 0.000 2.235 299 K HA 0.762 5.074 4.320 -0.013 0.000 0.266 299 K C -0.255 176.590 176.600 0.409 0.000 0.980 299 K CA -0.383 56.042 56.287 0.230 0.000 0.849 299 K CB 1.648 34.239 32.500 0.152 0.000 1.098 299 K HN 1.135 nan 8.250 nan 0.000 0.445 300 A N 5.302 128.359 122.820 0.395 0.000 2.327 300 A HA 0.409 4.721 4.320 -0.013 0.000 0.283 300 A C 0.059 177.707 177.584 0.106 0.000 1.127 300 A CA -0.725 51.507 52.037 0.325 0.000 0.810 300 A CB 0.252 19.427 19.000 0.291 0.000 1.066 300 A HN 0.759 nan 8.150 nan 0.000 0.492 301 I N 3.357 123.913 120.570 -0.023 0.000 2.276 301 I HA 0.196 4.358 4.170 -0.013 0.000 0.290 301 I C 0.110 176.174 176.117 -0.087 0.000 1.109 301 I CA -0.018 61.264 61.300 -0.030 0.000 1.229 301 I CB 0.018 37.999 38.000 -0.032 0.000 1.452 301 I HN 0.655 nan 8.210 nan 0.000 0.497 302 T N 3.593 118.122 114.554 -0.041 0.000 2.821 302 T HA 0.605 4.947 4.350 -0.013 0.000 0.307 302 T C -1.578 173.107 174.700 -0.026 0.000 1.034 302 T CA -1.246 60.831 62.100 -0.039 0.000 0.953 302 T CB 1.388 70.252 68.868 -0.006 0.000 0.968 302 T HN 0.371 nan 8.240 nan 0.000 0.462 303 P HA 0.561 nan 4.420 nan 0.000 0.281 303 P C -2.872 174.369 177.300 -0.099 0.000 1.281 303 P CA -1.974 61.089 63.100 -0.060 0.000 0.811 303 P CB -0.147 31.524 31.700 -0.047 0.000 1.154 304 P HA 0.082 nan 4.420 nan 0.000 0.271 304 P C -0.373 176.796 177.300 -0.220 0.000 1.238 304 P CA 0.302 63.252 63.100 -0.250 0.000 0.794 304 P CB 0.000 31.421 31.700 -0.465 0.000 0.959 305 T N 2.690 117.088 114.554 -0.260 0.000 2.756 305 T HA 0.383 4.725 4.350 -0.013 0.000 0.290 305 T C -2.373 172.181 174.700 -0.243 0.000 0.985 305 T CA -1.468 60.504 62.100 -0.215 0.000 0.955 305 T CB 0.524 69.271 68.868 -0.201 0.000 0.930 305 T HN 0.267 nan 8.240 nan 0.000 0.451 306 P HA 0.218 nan 4.420 nan 0.000 0.271 306 P C -0.230 176.985 177.300 -0.142 0.000 1.218 306 P CA -0.536 62.472 63.100 -0.154 0.000 0.780 306 P CB 0.244 31.883 31.700 -0.102 0.000 0.901 307 A N 2.638 125.387 122.820 -0.119 0.000 2.538 307 A HA 0.019 4.331 4.320 -0.013 0.000 0.282 307 A C 0.556 178.080 177.584 -0.100 0.000 0.945 307 A CA 0.345 52.322 52.037 -0.100 0.000 1.041 307 A CB -1.065 17.893 19.000 -0.070 0.000 0.791 307 A HN 0.497 nan 8.150 nan 0.000 0.445 308 V N 3.831 123.677 119.914 -0.113 0.000 2.407 308 V HA 0.424 4.536 4.120 -0.013 0.000 0.278 308 V C 1.213 177.264 176.094 -0.073 0.000 1.037 308 V CA -0.434 61.810 62.300 -0.093 0.000 0.900 308 V CB 1.121 32.881 31.823 -0.106 0.000 0.983 308 V HN 0.977 nan 8.190 nan 0.000 0.459 309 R N 4.034 124.500 120.500 -0.056 0.000 2.081 309 R HA 0.058 4.390 4.340 -0.013 0.000 0.235 309 R C 1.454 177.729 176.300 -0.041 0.000 1.131 309 R CA 1.548 57.615 56.100 -0.054 0.000 0.960 309 R CB -0.220 30.050 30.300 -0.051 0.000 0.856 309 R HN 0.933 nan 8.270 nan 0.000 0.436 310 A N 1.104 123.929 122.820 0.008 0.000 3.063 310 A HA 0.238 4.551 4.320 -0.013 0.000 0.263 310 A C -0.682 176.997 177.584 0.158 0.000 1.736 310 A CA 0.131 52.229 52.037 0.102 0.000 1.408 310 A CB 0.027 19.113 19.000 0.144 0.000 1.108 310 A HN 0.102 nan 8.150 nan 0.000 0.621 311 S N 0.386 116.142 115.700 0.092 0.000 2.595 311 S HA 0.551 5.013 4.470 -0.013 0.000 0.281 311 S C -1.082 173.585 174.600 0.113 0.000 1.117 311 S CA -0.614 57.667 58.200 0.134 0.000 0.873 311 S CB 1.242 64.437 63.200 -0.007 0.000 1.108 311 S HN 0.672 nan 8.310 nan 0.000 0.477 312 W N 3.664 124.990 121.300 0.044 0.000 2.283 312 W HA 0.580 5.232 4.660 -0.014 0.000 0.317 312 W C -1.818 174.559 176.519 -0.237 0.000 1.042 312 W CA -0.650 56.664 57.345 -0.051 0.000 1.348 312 W CB 0.428 29.992 29.460 0.173 0.000 1.216 312 W HN 0.374 nan 8.180 nan 0.000 0.404 313 V N 7.614 127.106 119.914 -0.702 0.000 2.472 313 V HA 0.506 4.618 4.120 -0.013 0.000 0.290 313 V C -0.032 175.687 176.094 -0.625 0.000 1.037 313 V CA -0.217 61.639 62.300 -0.740 0.000 0.908 313 V CB 1.228 32.086 31.823 -1.608 0.000 0.985 313 V HN 0.700 nan 8.190 nan 0.000 0.454 314 H N 2.119 121.088 119.070 -0.168 0.000 2.876 314 H HA 0.834 5.383 4.556 -0.013 0.000 0.284 314 H C -1.143 174.403 175.328 0.364 0.000 1.445 314 H CA -1.273 54.787 56.048 0.019 0.000 1.141 314 H CB 1.816 31.666 29.762 0.148 0.000 1.816 314 H HN 0.526 nan 8.280 nan 0.000 0.511 315 K N 0.582 121.017 120.400 0.058 0.000 2.598 315 K HA 0.355 4.667 4.320 -0.013 0.000 0.271 315 K C -1.745 174.924 176.600 0.115 0.000 0.947 315 K CA 0.015 56.326 56.287 0.040 0.000 0.854 315 K CB 2.309 34.889 32.500 0.133 0.000 1.401 315 K HN 0.976 nan 8.250 nan 0.000 0.415 316 T N -0.254 114.425 114.554 0.209 0.000 2.918 316 T HA 0.903 5.245 4.350 -0.013 0.000 0.286 316 T C 0.017 174.826 174.700 0.181 0.000 1.026 316 T CA -0.485 61.787 62.100 0.287 0.000 1.031 316 T CB 1.733 70.734 68.868 0.222 0.000 1.046 316 T HN 0.718 nan 8.240 nan 0.000 0.479 317 G N -0.331 108.578 108.800 0.181 0.000 2.704 317 G HA2 0.800 4.753 3.960 -0.013 0.000 0.293 317 G HA3 0.800 4.753 3.960 -0.013 0.000 0.293 317 G C -1.538 173.453 174.900 0.151 0.000 1.421 317 G CA -0.605 44.595 45.100 0.168 0.000 0.870 317 G HN 1.187 nan 8.290 nan 0.000 0.492 318 A N 0.024 122.926 122.820 0.137 0.000 2.572 318 A HA 0.982 5.295 4.320 -0.013 0.000 0.295 318 A C -0.051 177.614 177.584 0.135 0.000 1.072 318 A CA 0.109 52.231 52.037 0.141 0.000 0.691 318 A CB 1.795 20.841 19.000 0.076 0.000 1.291 318 A HN 1.948 nan 8.150 nan 0.000 0.404 319 T N -2.313 112.359 114.554 0.197 0.000 2.742 319 T HA 0.623 4.965 4.350 -0.013 0.000 0.282 319 T C 1.180 176.002 174.700 0.203 0.000 1.025 319 T CA 0.226 62.432 62.100 0.177 0.000 1.020 319 T CB 1.073 70.081 68.868 0.232 0.000 1.317 319 T HN 1.537 nan 8.240 nan 0.000 0.538 320 G N -0.644 108.265 108.800 0.182 0.000 2.448 320 G HA2 0.251 4.203 3.960 -0.013 0.000 0.219 320 G HA3 0.251 4.203 3.960 -0.013 0.000 0.219 320 G C 1.062 176.061 174.900 0.166 0.000 1.127 320 G CA 0.485 45.673 45.100 0.146 0.000 0.766 320 G HN 1.224 nan 8.290 nan 0.000 0.552 321 G N -1.206 107.750 108.800 0.260 0.000 3.596 321 G HA2 0.493 4.445 3.960 -0.013 0.000 0.274 321 G HA3 0.493 4.445 3.960 -0.013 0.000 0.274 321 G C -0.547 174.310 174.900 -0.071 0.000 1.007 321 G CA -0.414 44.739 45.100 0.089 0.000 0.825 321 G HN 0.141 nan 8.290 nan 0.000 0.508 322 F N -0.588 119.481 119.950 0.198 0.000 2.626 322 F HA 0.735 5.254 4.527 -0.015 0.000 0.311 322 F C 0.239 176.168 175.800 0.215 0.000 1.088 322 F CA -1.264 56.892 58.000 0.261 0.000 0.949 322 F CB 2.275 41.456 39.000 0.301 0.000 1.322 322 F HN 0.053 nan 8.300 nan 0.000 0.461 323 G N 0.592 109.654 108.800 0.436 0.000 2.741 323 G HA2 0.586 4.538 3.960 -0.013 0.000 0.293 323 G HA3 0.586 4.538 3.960 -0.013 0.000 0.293 323 G C -1.681 173.372 174.900 0.256 0.000 1.457 323 G CA -0.782 44.464 45.100 0.243 0.000 1.098 323 G HN 0.763 nan 8.290 nan 0.000 0.536 324 S N 0.596 116.425 115.700 0.214 0.000 2.599 324 S HA 0.860 5.322 4.470 -0.013 0.000 0.287 324 S C -1.464 173.325 174.600 0.316 0.000 1.105 324 S CA -1.021 57.329 58.200 0.250 0.000 0.899 324 S CB 2.471 65.815 63.200 0.241 0.000 1.100 324 S HN 1.152 nan 8.310 nan 0.000 0.482 325 Y N 0.017 120.419 120.300 0.171 0.000 2.519 325 Y HA 0.648 5.189 4.550 -0.014 0.000 0.336 325 Y C -1.965 174.085 175.900 0.251 0.000 1.089 325 Y CA -0.827 57.391 58.100 0.197 0.000 1.025 325 Y CB 1.560 40.133 38.460 0.189 0.000 1.318 325 Y HN 0.773 nan 8.280 nan 0.000 0.452 326 V N 3.992 123.568 119.914 -0.563 0.000 2.789 326 V HA 1.008 5.120 4.120 -0.013 0.000 0.311 326 V C -0.905 174.899 176.094 -0.483 0.000 1.073 326 V CA -0.250 61.882 62.300 -0.281 0.000 0.921 326 V CB 1.539 33.469 31.823 0.178 0.000 1.009 326 V HN 1.068 nan 8.190 nan 0.000 0.426 327 A N 3.950 126.623 122.820 -0.245 0.000 2.594 327 A HA 0.992 5.304 4.320 -0.013 0.000 0.296 327 A C -1.471 175.881 177.584 -0.386 0.000 1.061 327 A CA -0.525 51.257 52.037 -0.425 0.000 0.689 327 A CB 1.748 20.476 19.000 -0.453 0.000 1.280 327 A HN 1.672 nan 8.150 nan 0.000 0.406 328 F N -1.024 118.470 119.950 -0.760 0.000 2.693 328 F HA 0.784 5.303 4.527 -0.014 0.000 0.309 328 F C -1.414 173.977 175.800 -0.682 0.000 1.129 328 F CA -1.131 56.479 58.000 -0.650 0.000 0.948 328 F CB 1.153 39.861 39.000 -0.486 0.000 1.315 328 F HN 0.270 nan 8.300 nan 0.000 0.447 329 I N 3.238 123.568 120.570 -0.400 0.000 2.503 329 I HA 0.332 4.494 4.170 -0.013 0.000 0.277 329 I C -1.751 174.206 176.117 -0.266 0.000 1.078 329 I CA -1.886 59.133 61.300 -0.468 0.000 1.184 329 I CB 1.186 38.702 38.000 -0.807 0.000 1.353 329 I HN 0.390 nan 8.210 nan 0.000 0.490 330 P HA -0.277 nan 4.420 nan 0.000 0.219 330 P C 1.330 178.542 177.300 -0.145 0.000 1.158 330 P CA 1.581 64.633 63.100 -0.080 0.000 0.895 330 P CB 0.346 32.014 31.700 -0.053 0.000 0.792 331 E N -0.662 119.436 120.200 -0.171 0.000 2.204 331 E HA -0.154 4.188 4.350 -0.013 0.000 0.195 331 E C 1.364 177.864 176.600 -0.166 0.000 0.990 331 E CA 0.841 57.157 56.400 -0.141 0.000 0.821 331 E CB 0.005 29.642 29.700 -0.105 0.000 0.750 331 E HN 0.242 nan 8.360 nan 0.000 0.477 332 K N -0.065 120.187 120.400 -0.246 0.000 2.358 332 K HA 0.072 4.384 4.320 -0.013 0.000 0.197 332 K C -0.187 176.272 176.600 -0.234 0.000 1.025 332 K CA 0.124 56.270 56.287 -0.235 0.000 1.104 332 K CB 0.765 33.092 32.500 -0.288 0.000 0.855 332 K HN 0.085 nan 8.250 nan 0.000 0.531 333 E N 0.792 120.864 120.200 -0.213 0.000 2.637 333 E HA -0.206 4.137 4.350 -0.013 0.000 0.265 333 E C -0.757 175.717 176.600 -0.210 0.000 1.073 333 E CA 0.324 56.602 56.400 -0.203 0.000 0.778 333 E CB -1.215 28.363 29.700 -0.203 0.000 1.362 333 E HN 0.072 nan 8.360 nan 0.000 0.413 334 L N -0.509 120.590 121.223 -0.207 0.000 2.431 334 L HA 0.843 5.175 4.340 -0.013 0.000 0.266 334 L C -0.032 176.744 176.870 -0.155 0.000 0.978 334 L CA 0.367 55.108 54.840 -0.164 0.000 0.822 334 L CB 2.048 43.987 42.059 -0.199 0.000 1.310 334 L HN 0.066 nan 8.230 nan 0.000 0.409 335 G N 3.914 112.663 108.800 -0.085 0.000 2.550 335 G HA2 0.614 4.566 3.960 -0.013 0.000 0.293 335 G HA3 0.614 4.566 3.960 -0.013 0.000 0.293 335 G C -2.200 172.700 174.900 0.000 0.000 1.402 335 G CA -0.259 44.799 45.100 -0.070 0.000 0.784 335 G HN 0.870 nan 8.290 nan 0.000 0.482 336 I N -0.950 119.634 120.570 0.024 0.000 3.004 336 I HA 0.699 4.861 4.170 -0.013 0.000 0.305 336 I C -1.506 174.687 176.117 0.126 0.000 1.312 336 I CA -1.035 60.325 61.300 0.100 0.000 0.992 336 I CB 2.298 40.383 38.000 0.142 0.000 1.282 336 I HN 0.461 nan 8.210 nan 0.000 0.449 337 V N 6.053 126.072 119.914 0.175 0.000 2.686 337 V HA 0.539 4.651 4.120 -0.013 0.000 0.306 337 V C -0.724 175.507 176.094 0.229 0.000 1.065 337 V CA -0.430 61.989 62.300 0.198 0.000 0.894 337 V CB 1.974 33.922 31.823 0.207 0.000 1.004 337 V HN 0.626 nan 8.190 nan 0.000 0.424 338 M N 6.187 125.934 119.600 0.245 0.000 2.204 338 M HA 0.658 5.130 4.480 -0.013 0.000 0.293 338 M C -1.427 174.967 176.300 0.157 0.000 0.994 338 M CA -0.231 55.207 55.300 0.231 0.000 0.925 338 M CB 2.162 34.943 32.600 0.302 0.000 1.577 338 M HN 0.356 nan 8.290 nan 0.000 0.439 339 L N 2.598 123.808 121.223 -0.021 0.000 2.385 339 L HA 1.023 5.355 4.340 -0.013 0.000 0.273 339 L C -0.523 176.155 176.870 -0.319 0.000 0.990 339 L CA -0.724 53.949 54.840 -0.279 0.000 0.821 339 L CB 1.929 43.459 42.059 -0.883 0.000 1.279 339 L HN 0.838 nan 8.230 nan 0.000 0.412 340 A N 1.693 124.606 122.820 0.154 0.000 2.515 340 A HA 0.605 4.917 4.320 -0.013 0.000 0.296 340 A C -0.441 177.508 177.584 0.607 0.000 1.094 340 A CA -0.729 51.575 52.037 0.445 0.000 0.718 340 A CB 1.400 20.642 19.000 0.404 0.000 1.307 340 A HN 0.762 nan 8.150 nan 0.000 0.408 341 N N 1.212 120.181 118.700 0.449 0.000 2.575 341 N HA 0.148 4.880 4.740 -0.013 0.000 0.275 341 N C -0.402 175.067 175.510 -0.068 0.000 1.202 341 N CA -0.060 52.922 53.050 -0.114 0.000 0.945 341 N CB 0.370 38.745 38.487 -0.187 0.000 1.247 341 N HN 0.570 nan 8.380 nan 0.000 0.510 342 K N 0.424 120.883 120.400 0.098 0.000 2.569 342 K HA 0.155 4.467 4.320 -0.013 0.000 0.259 342 K C -1.843 174.922 176.600 0.275 0.000 0.932 342 K CA -0.598 55.783 56.287 0.156 0.000 0.833 342 K CB 1.484 34.087 32.500 0.171 0.000 1.340 342 K HN 0.026 nan 8.250 nan 0.000 0.429 343 N N 3.828 122.655 118.700 0.212 0.000 2.406 343 N HA 0.160 4.892 4.740 -0.013 0.000 0.251 343 N C -1.313 174.310 175.510 0.188 0.000 1.069 343 N CA 0.098 53.257 53.050 0.183 0.000 0.947 343 N CB -0.050 38.520 38.487 0.137 0.000 1.111 343 N HN 0.462 nan 8.380 nan 0.000 0.497 344 Y N 1.607 121.952 120.300 0.075 0.000 2.602 344 Y HA 0.738 5.279 4.550 -0.014 0.000 0.342 344 Y C -2.699 173.222 175.900 0.034 0.000 1.029 344 Y CA -3.203 54.924 58.100 0.046 0.000 1.080 344 Y CB -0.139 38.342 38.460 0.035 0.000 1.284 344 Y HN 0.303 nan 8.280 nan 0.000 0.485 345 P HA -0.013 nan 4.420 nan 0.000 0.256 345 P C 0.209 177.419 177.300 -0.150 0.000 1.173 345 P CA 0.588 63.678 63.100 -0.017 0.000 0.768 345 P CB 0.578 32.312 31.700 0.058 0.000 0.758 346 N N 5.561 124.148 118.700 -0.187 0.000 2.069 346 N HA -0.179 4.553 4.740 -0.013 0.000 0.196 346 N C -0.850 174.568 175.510 -0.153 0.000 1.024 346 N CA 1.948 54.877 53.050 -0.201 0.000 0.869 346 N CB -1.795 36.614 38.487 -0.131 0.000 1.035 346 N HN 0.439 nan 8.380 nan 0.000 0.434 347 P HA -0.057 nan 4.420 nan 0.000 0.216 347 P C 1.119 178.405 177.300 -0.025 0.000 1.150 347 P CA 1.559 64.623 63.100 -0.060 0.000 0.837 347 P CB -0.119 31.558 31.700 -0.039 0.000 0.786 348 A N 0.412 123.254 122.820 0.036 0.000 1.883 348 A HA -0.247 4.065 4.320 -0.013 0.000 0.217 348 A C 2.248 179.936 177.584 0.173 0.000 1.186 348 A CA 1.829 53.952 52.037 0.142 0.000 0.624 348 A CB -1.127 18.056 19.000 0.305 0.000 0.822 348 A HN 0.125 nan 8.150 nan 0.000 0.444 349 R N -0.581 119.988 120.500 0.115 0.000 2.073 349 R HA -0.073 4.259 4.340 -0.013 0.000 0.234 349 R C 1.922 178.125 176.300 -0.162 0.000 1.134 349 R CA 1.521 57.645 56.100 0.039 0.000 0.952 349 R CB -0.827 29.372 30.300 -0.168 0.000 0.850 349 R HN 0.356 nan 8.270 nan 0.000 0.433 350 V N 1.828 121.544 119.914 -0.330 0.000 2.490 350 V HA -0.234 3.878 4.120 -0.013 0.000 0.250 350 V C 1.934 178.070 176.094 0.069 0.000 1.061 350 V CA 2.129 64.259 62.300 -0.284 0.000 1.064 350 V CB -0.630 31.065 31.823 -0.212 0.000 0.670 350 V HN 0.358 nan 8.190 nan 0.000 0.461 351 D N 0.657 121.100 120.400 0.072 0.000 2.117 351 D HA -0.116 4.516 4.640 -0.013 0.000 0.198 351 D C 2.129 178.574 176.300 0.241 0.000 0.982 351 D CA 1.394 55.496 54.000 0.170 0.000 0.828 351 D CB -0.149 40.712 40.800 0.102 0.000 0.967 351 D HN 0.328 nan 8.370 nan 0.000 0.464 352 A N 0.728 123.648 122.820 0.166 0.000 1.883 352 A HA -0.049 4.263 4.320 -0.013 0.000 0.217 352 A C 2.450 180.156 177.584 0.203 0.000 1.186 352 A CA 2.448 54.571 52.037 0.143 0.000 0.624 352 A CB -1.312 17.754 19.000 0.110 0.000 0.822 352 A HN 0.373 nan 8.150 nan 0.000 0.444 353 A N -1.318 121.677 122.820 0.292 0.000 1.908 353 A HA -0.221 4.091 4.320 -0.013 0.000 0.218 353 A C 2.131 180.017 177.584 0.504 0.000 1.181 353 A CA 1.479 53.784 52.037 0.447 0.000 0.627 353 A CB -0.953 18.475 19.000 0.714 0.000 0.818 353 A HN 0.917 nan 8.150 nan 0.000 0.445 354 W N 0.372 121.871 121.300 0.332 0.000 2.425 354 W HA -0.155 4.497 4.660 -0.014 0.000 0.277 354 W C 1.622 178.265 176.519 0.207 0.000 1.231 354 W CA 1.675 59.185 57.345 0.275 0.000 1.248 354 W CB -0.079 29.425 29.460 0.075 0.000 1.117 354 W HN 0.381 nan 8.180 nan 0.000 0.568 355 Q N 0.874 120.632 119.800 -0.070 0.000 2.020 355 Q HA -0.135 4.197 4.340 -0.013 0.000 0.198 355 Q C 2.312 178.204 176.000 -0.180 0.000 0.974 355 Q CA 1.800 57.494 55.803 -0.182 0.000 0.829 355 Q CB -1.110 27.633 28.738 0.009 0.000 0.894 355 Q HN 0.427 nan 8.270 nan 0.000 0.433 356 I N 0.378 120.916 120.570 -0.054 0.000 2.099 356 I HA -0.300 3.862 4.170 -0.013 0.000 0.239 356 I C 2.077 178.168 176.117 -0.042 0.000 1.066 356 I CA 0.952 62.233 61.300 -0.033 0.000 1.324 356 I CB -0.378 37.635 38.000 0.022 0.000 1.037 356 I HN 0.123 nan 8.210 nan 0.000 0.401 357 L N 0.619 121.840 121.223 -0.004 0.000 2.046 357 L HA -0.226 4.106 4.340 -0.013 0.000 0.208 357 L C 2.280 179.087 176.870 -0.105 0.000 1.077 357 L CA 1.774 56.618 54.840 0.006 0.000 0.747 357 L CB -1.223 40.923 42.059 0.145 0.000 0.896 357 L HN 0.337 nan 8.230 nan 0.000 0.432 358 N N -0.320 118.140 118.700 -0.400 0.000 2.205 358 N HA -0.203 4.529 4.740 -0.013 0.000 0.186 358 N C 1.714 177.101 175.510 -0.206 0.000 1.015 358 N CA 1.156 53.889 53.050 -0.528 0.000 0.862 358 N CB 0.175 37.862 38.487 -1.334 0.000 0.986 358 N HN 0.367 nan 8.380 nan 0.000 0.429 359 A N 0.611 123.334 122.820 -0.161 0.000 2.067 359 A HA 0.102 4.414 4.320 -0.013 0.000 0.219 359 A C 0.706 178.285 177.584 -0.009 0.000 1.158 359 A CA 0.405 52.402 52.037 -0.068 0.000 0.661 359 A CB -0.140 18.822 19.000 -0.063 0.000 0.801 359 A HN 0.358 nan 8.150 nan 0.000 0.452 360 L N 0.000 121.233 121.223 0.017 0.000 2.949 360 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 360 L CA 0.000 54.912 54.840 0.120 0.000 0.813 360 L CB 0.000 42.148 42.059 0.149 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502