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 3fkv_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSRTFTGVL 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 INGSXXKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 0.000 177.496 177.584 -0.147 0.000 1.274 4 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 4 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 5 P HA 0.072 nan 4.420 nan 0.000 0.263 5 P C 0.769 177.987 177.300 -0.137 0.000 1.175 5 P CA 0.245 63.230 63.100 -0.191 0.000 0.761 5 P CB 0.526 32.052 31.700 -0.290 0.000 0.794 6 Q N 1.947 121.705 119.800 -0.069 0.000 2.181 6 Q HA -0.284 4.045 4.340 -0.018 0.000 0.205 6 Q C 1.934 177.905 176.000 -0.048 0.000 0.980 6 Q CA 1.503 57.288 55.803 -0.029 0.000 0.862 6 Q CB -0.030 28.700 28.738 -0.014 0.000 0.905 6 Q HN 0.515 nan 8.270 nan 0.000 0.429 7 Q N 0.122 119.865 119.800 -0.096 0.000 2.084 7 Q HA -0.187 4.142 4.340 -0.018 0.000 0.202 7 Q C 2.003 177.914 176.000 -0.149 0.000 0.978 7 Q CA 1.462 57.198 55.803 -0.111 0.000 0.844 7 Q CB -0.086 28.572 28.738 -0.134 0.000 0.898 7 Q HN 0.505 nan 8.270 nan 0.000 0.426 8 I N 1.139 121.568 120.570 -0.235 0.000 2.142 8 I HA -0.306 3.853 4.170 -0.018 0.000 0.240 8 I C 2.025 178.080 176.117 -0.103 0.000 1.078 8 I CA 0.925 62.083 61.300 -0.236 0.000 1.343 8 I CB -0.544 37.221 38.000 -0.391 0.000 1.046 8 I HN 0.259 nan 8.210 nan 0.000 0.405 9 N N 1.237 119.955 118.700 0.030 0.000 2.021 9 N HA -0.228 4.502 4.740 -0.018 0.000 0.198 9 N C 1.464 177.056 175.510 0.137 0.000 1.041 9 N CA 1.852 55.023 53.050 0.201 0.000 0.862 9 N CB -0.654 37.977 38.487 0.241 0.000 1.048 9 N HN 0.338 nan 8.380 nan 0.000 0.427 10 D N 0.488 120.930 120.400 0.069 0.000 2.097 10 D HA -0.111 4.519 4.640 -0.018 0.000 0.195 10 D C 2.066 178.374 176.300 0.014 0.000 0.989 10 D CA 0.463 54.498 54.000 0.059 0.000 0.827 10 D CB -0.472 40.344 40.800 0.026 0.000 0.966 10 D HN 0.175 nan 8.370 nan 0.000 0.456 11 I N 0.654 121.196 120.570 -0.046 0.000 2.179 11 I HA -0.233 3.926 4.170 -0.018 0.000 0.242 11 I C 2.208 178.266 176.117 -0.099 0.000 1.088 11 I CA 0.969 62.231 61.300 -0.062 0.000 1.357 11 I CB -0.247 37.708 38.000 -0.075 0.000 1.051 11 I HN -0.176 nan 8.210 nan 0.000 0.409 12 V N 0.824 120.607 119.914 -0.218 0.000 2.233 12 V HA -0.347 3.762 4.120 -0.018 0.000 0.247 12 V C 2.597 178.547 176.094 -0.240 0.000 1.050 12 V CA 2.324 64.403 62.300 -0.367 0.000 1.010 12 V CB -1.160 30.097 31.823 -0.943 0.000 0.637 12 V HN 0.475 nan 8.190 nan 0.000 0.444 13 H N 0.921 119.962 119.070 -0.049 0.000 2.352 13 H HA -0.143 4.402 4.556 -0.018 0.000 0.299 13 H C 2.496 177.850 175.328 0.042 0.000 1.097 13 H CA 2.030 58.140 56.048 0.104 0.000 1.311 13 H CB -0.216 29.633 29.762 0.145 0.000 1.377 13 H HN 0.527 nan 8.280 nan 0.000 0.504 14 R N 0.464 121.029 120.500 0.110 0.000 2.189 14 R HA -0.029 4.300 4.340 -0.018 0.000 0.218 14 R C 1.466 177.774 176.300 0.013 0.000 1.074 14 R CA 1.504 57.639 56.100 0.058 0.000 0.991 14 R CB -0.304 30.022 30.300 0.043 0.000 0.883 14 R HN 0.047 nan 8.270 nan 0.000 0.457 15 T N 1.087 115.629 114.554 -0.019 0.000 2.983 15 T HA 0.163 4.502 4.350 -0.018 0.000 0.250 15 T C 1.832 176.473 174.700 -0.099 0.000 1.037 15 T CA 0.395 62.472 62.100 -0.037 0.000 1.142 15 T CB 0.147 69.001 68.868 -0.024 0.000 0.876 15 T HN 0.036 nan 8.240 nan 0.000 0.455 16 I N 1.728 122.191 120.570 -0.178 0.000 2.400 16 I HA -0.028 4.132 4.170 -0.018 0.000 0.248 16 I C 2.588 178.449 176.117 -0.427 0.000 1.109 16 I CA 1.127 62.198 61.300 -0.383 0.000 1.425 16 I CB -1.750 35.837 38.000 -0.689 0.000 1.094 16 I HN 0.209 nan 8.210 nan 0.000 0.425 17 T N 2.644 117.048 114.554 -0.250 0.000 2.624 17 T HA -0.117 4.223 4.350 -0.018 0.000 0.268 17 T C -0.317 174.303 174.700 -0.132 0.000 1.041 17 T CA 2.052 64.062 62.100 -0.150 0.000 1.159 17 T CB -1.309 67.592 68.868 0.055 0.000 0.863 17 T HN 0.233 nan 8.240 nan 0.000 0.434 18 P HA 0.033 nan 4.420 nan 0.000 0.219 18 P C 1.604 178.841 177.300 -0.105 0.000 1.150 18 P CA 0.426 63.484 63.100 -0.071 0.000 0.814 18 P CB -0.174 31.503 31.700 -0.039 0.000 0.787 19 L N -0.308 120.826 121.223 -0.148 0.000 1.989 19 L HA -0.149 4.180 4.340 -0.018 0.000 0.211 19 L C 2.212 178.932 176.870 -0.250 0.000 1.071 19 L CA 1.851 56.580 54.840 -0.185 0.000 0.749 19 L CB -1.278 40.656 42.059 -0.208 0.000 0.890 19 L HN -0.154 nan 8.230 nan 0.000 0.431 20 I N -0.403 119.992 120.570 -0.293 0.000 2.208 20 I HA -0.294 3.865 4.170 -0.018 0.000 0.245 20 I C 2.588 178.608 176.117 -0.161 0.000 1.097 20 I CA 1.779 62.918 61.300 -0.268 0.000 1.363 20 I CB -0.463 37.356 38.000 -0.301 0.000 1.051 20 I HN 0.502 nan 8.210 nan 0.000 0.413 21 E N 0.997 121.124 120.200 -0.121 0.000 2.047 21 E HA -0.271 4.068 4.350 -0.018 0.000 0.191 21 E C 2.166 178.728 176.600 -0.064 0.000 0.987 21 E CA 1.328 57.687 56.400 -0.068 0.000 0.799 21 E CB -0.040 29.633 29.700 -0.046 0.000 0.752 21 E HN 0.537 nan 8.360 nan 0.000 0.449 22 Q N -0.345 119.412 119.800 -0.072 0.000 2.084 22 Q HA -0.135 4.194 4.340 -0.018 0.000 0.202 22 Q C 2.068 178.037 176.000 -0.052 0.000 0.978 22 Q CA 1.367 57.139 55.803 -0.051 0.000 0.844 22 Q CB 0.104 28.817 28.738 -0.043 0.000 0.898 22 Q HN 0.266 nan 8.270 nan 0.000 0.426 23 Q N 0.250 119.993 119.800 -0.096 0.000 2.360 23 Q HA 0.060 4.389 4.340 -0.018 0.000 0.202 23 Q C -0.337 175.620 176.000 -0.073 0.000 0.915 23 Q CA 0.213 55.964 55.803 -0.087 0.000 0.943 23 Q CB 0.522 29.132 28.738 -0.214 0.000 1.064 23 Q HN 0.284 nan 8.270 nan 0.000 0.511 24 K N 0.839 121.194 120.400 -0.075 0.000 3.148 24 K HA -0.180 4.129 4.320 -0.018 0.000 0.267 24 K C -0.534 176.033 176.600 -0.054 0.000 0.996 24 K CA 0.221 56.476 56.287 -0.053 0.000 0.737 24 K CB -1.897 30.586 32.500 -0.030 0.000 1.308 24 K HN 0.264 nan 8.250 nan 0.000 0.470 25 I N 0.918 121.432 120.570 -0.094 0.000 2.452 25 I HA 0.013 4.172 4.170 -0.018 0.000 0.287 25 I C -0.901 175.216 176.117 0.001 0.000 1.079 25 I CA -2.031 59.231 61.300 -0.064 0.000 1.387 25 I CB 0.809 38.706 38.000 -0.171 0.000 1.404 25 I HN 0.035 nan 8.210 nan 0.000 0.522 26 P HA -0.003 nan 4.420 nan 0.000 0.216 26 P C 0.355 177.763 177.300 0.180 0.000 1.153 26 P CA 0.541 63.664 63.100 0.038 0.000 0.844 26 P CB 0.293 31.913 31.700 -0.134 0.000 0.787 27 G N -1.246 107.696 108.800 0.238 0.000 2.719 27 G HA2 0.666 4.615 3.960 -0.018 0.000 0.298 27 G HA3 0.666 4.615 3.960 -0.018 0.000 0.298 27 G C -1.918 173.236 174.900 0.423 0.000 1.411 27 G CA -0.372 44.933 45.100 0.341 0.000 0.991 27 G HN 0.050 nan 8.290 nan 0.000 0.509 28 M N 1.384 121.264 119.600 0.467 0.000 2.470 28 M HA 0.753 5.222 4.480 -0.018 0.000 0.285 28 M C -1.299 175.321 176.300 0.534 0.000 1.213 28 M CA -0.552 54.992 55.300 0.408 0.000 0.901 28 M CB 2.338 35.056 32.600 0.198 0.000 1.718 28 M HN 0.991 nan 8.290 nan 0.000 0.469 29 A N 3.220 126.208 122.820 0.279 0.000 2.386 29 A HA 0.882 5.191 4.320 -0.018 0.000 0.311 29 A C -1.722 176.060 177.584 0.330 0.000 1.068 29 A CA -0.626 51.613 52.037 0.336 0.000 0.743 29 A CB 1.728 20.872 19.000 0.239 0.000 1.258 29 A HN 0.634 nan 8.150 nan 0.000 0.429 30 V N 0.738 120.950 119.914 0.496 0.000 2.789 30 V HA 0.806 4.915 4.120 -0.018 0.000 0.311 30 V C 0.102 176.492 176.094 0.493 0.000 1.073 30 V CA -0.275 62.297 62.300 0.453 0.000 0.921 30 V CB 1.843 33.960 31.823 0.490 0.000 1.009 30 V HN 1.423 nan 8.190 nan 0.000 0.426 31 A N 3.640 126.687 122.820 0.379 0.000 2.355 31 A HA 0.892 5.201 4.320 -0.018 0.000 0.317 31 A C -1.072 176.648 177.584 0.227 0.000 1.094 31 A CA -0.572 51.645 52.037 0.300 0.000 0.764 31 A CB 1.766 20.930 19.000 0.273 0.000 1.230 31 A HN 0.666 nan 8.150 nan 0.000 0.448 32 V N 3.201 123.255 119.914 0.232 0.000 2.459 32 V HA 0.391 4.501 4.120 -0.018 0.000 0.295 32 V C -0.733 175.463 176.094 0.170 0.000 1.029 32 V CA -0.267 62.156 62.300 0.205 0.000 0.874 32 V CB 1.369 33.337 31.823 0.242 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.438 33 I N 5.582 126.219 120.570 0.111 0.000 2.321 33 I HA 0.413 4.573 4.170 -0.018 0.000 0.291 33 I C -0.739 175.478 176.117 0.167 0.000 0.998 33 I CA -0.190 61.154 61.300 0.072 0.000 1.227 33 I CB 0.937 38.915 38.000 -0.036 0.000 1.368 33 I HN 0.621 nan 8.210 nan 0.000 0.466 34 Y N 5.171 125.521 120.300 0.083 0.000 2.354 34 Y HA 0.317 4.856 4.550 -0.018 0.000 0.330 34 Y C 0.138 176.084 175.900 0.077 0.000 1.011 34 Y CA -0.766 57.390 58.100 0.095 0.000 1.099 34 Y CB 1.210 39.771 38.460 0.167 0.000 1.179 34 Y HN 0.664 nan 8.280 nan 0.000 0.442 35 Q N 4.716 124.240 119.800 -0.460 0.000 2.411 35 Q HA -0.298 4.031 4.340 -0.018 0.000 0.305 35 Q C 1.133 177.047 176.000 -0.143 0.000 1.273 35 Q CA 1.493 57.096 55.803 -0.335 0.000 0.895 35 Q CB -1.368 27.128 28.738 -0.403 0.000 1.198 35 Q HN 1.329 nan 8.270 nan 0.000 0.470 36 G N -1.066 107.667 108.800 -0.113 0.000 2.317 36 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.227 36 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.227 36 G C 0.050 174.893 174.900 -0.094 0.000 1.042 36 G CA 0.245 45.286 45.100 -0.099 0.000 0.623 36 G HN 0.286 nan 8.290 nan 0.000 0.509 37 K N 2.194 122.548 120.400 -0.077 0.000 2.130 37 K HA 0.551 4.860 4.320 -0.018 0.000 0.268 37 K C -2.648 173.736 176.600 -0.361 0.000 0.983 37 K CA -1.701 54.463 56.287 -0.205 0.000 0.893 37 K CB 2.389 34.766 32.500 -0.206 0.000 1.066 37 K HN 0.172 nan 8.250 nan 0.000 0.450 38 P HA 0.230 nan 4.420 nan 0.000 0.290 38 P C -1.520 175.127 177.300 -1.089 0.000 1.275 38 P CA -0.517 62.199 63.100 -0.640 0.000 0.841 38 P CB 0.642 32.010 31.700 -0.552 0.000 1.042 39 Y N 0.941 120.932 120.300 -0.515 0.000 2.373 39 Y HA 0.434 4.973 4.550 -0.018 0.000 0.336 39 Y C -0.104 175.454 175.900 -0.571 0.000 0.979 39 Y CA -0.427 57.396 58.100 -0.461 0.000 1.080 39 Y CB 1.719 40.105 38.460 -0.124 0.000 1.190 39 Y HN 0.286 nan 8.280 nan 0.000 0.446 40 Y N 2.638 122.766 120.300 -0.286 0.000 2.420 40 Y HA 0.715 5.254 4.550 -0.017 0.000 0.334 40 Y C -0.903 174.552 175.900 -0.742 0.000 1.094 40 Y CA -1.197 56.741 58.100 -0.269 0.000 1.126 40 Y CB 1.581 39.955 38.460 -0.143 0.000 1.217 40 Y HN 0.394 nan 8.280 nan 0.000 0.462 41 F N 0.143 120.152 119.950 0.097 0.000 2.581 41 F HA 0.609 5.125 4.527 -0.018 0.000 0.311 41 F C -0.384 175.209 175.800 -0.346 0.000 1.113 41 F CA -0.911 56.931 58.000 -0.263 0.000 0.935 41 F CB 2.499 41.273 39.000 -0.377 0.000 1.232 41 F HN 0.395 nan 8.300 nan 0.000 0.445 42 T N -1.464 112.822 114.554 -0.447 0.000 2.903 42 T HA 0.664 5.003 4.350 -0.018 0.000 0.299 42 T C -1.582 172.897 174.700 -0.369 0.000 1.093 42 T CA -0.768 61.228 62.100 -0.174 0.000 1.002 42 T CB 1.873 70.750 68.868 0.014 0.000 1.127 42 T HN 0.613 nan 8.240 nan 0.000 0.488 43 W N 0.316 121.707 121.300 0.151 0.000 3.127 43 W HA 0.511 5.160 4.660 -0.019 0.000 0.330 43 W C 0.809 177.363 176.519 0.060 0.000 1.187 43 W CA -0.301 57.105 57.345 0.103 0.000 1.198 43 W CB 1.743 31.270 29.460 0.112 0.000 1.408 43 W HN 1.390 nan 8.180 nan 0.000 0.529 44 G N 1.288 110.205 108.800 0.194 0.000 2.552 44 G HA2 -0.311 3.638 3.960 -0.018 0.000 0.265 44 G HA3 -0.311 3.638 3.960 -0.018 0.000 0.265 44 G C -1.714 173.072 174.900 -0.190 0.000 1.234 44 G CA -0.171 44.966 45.100 0.062 0.000 0.944 44 G HN 0.498 nan 8.290 nan 0.000 0.568 45 Y N 0.476 120.869 120.300 0.154 0.000 2.364 45 Y HA 0.601 5.142 4.550 -0.016 0.000 0.340 45 Y C 1.348 177.355 175.900 0.178 0.000 0.975 45 Y CA 0.209 58.386 58.100 0.130 0.000 1.089 45 Y CB 1.941 40.435 38.460 0.057 0.000 1.192 45 Y HN 0.838 nan 8.280 nan 0.000 0.454 46 A N 1.321 124.303 122.820 0.270 0.000 1.970 46 A HA -0.025 4.285 4.320 -0.018 0.000 0.216 46 A C 0.221 178.029 177.584 0.373 0.000 1.170 46 A CA 1.470 53.648 52.037 0.236 0.000 0.645 46 A CB 0.052 19.125 19.000 0.121 0.000 0.816 46 A HN 0.639 nan 8.150 nan 0.000 0.447 47 D N -1.276 119.372 120.400 0.413 0.000 2.478 47 D HA 0.363 4.993 4.640 -0.018 0.000 0.240 47 D C 0.555 177.039 176.300 0.307 0.000 1.364 47 D CA -0.463 53.805 54.000 0.446 0.000 0.987 47 D CB 0.543 41.589 40.800 0.410 0.000 1.328 47 D HN 0.114 nan 8.370 nan 0.000 0.584 48 I N 2.112 122.799 120.570 0.195 0.000 2.142 48 I HA -0.216 3.943 4.170 -0.018 0.000 0.240 48 I C 2.423 178.467 176.117 -0.122 0.000 1.078 48 I CA 1.371 62.593 61.300 -0.131 0.000 1.343 48 I CB -0.071 37.722 38.000 -0.345 0.000 1.046 48 I HN 0.450 nan 8.210 nan 0.000 0.405 49 A N 0.567 123.365 122.820 -0.037 0.000 1.930 49 A HA -0.171 4.139 4.320 -0.018 0.000 0.217 49 A C 2.160 179.732 177.584 -0.020 0.000 1.175 49 A CA 1.458 53.460 52.037 -0.058 0.000 0.627 49 A CB -0.345 18.611 19.000 -0.075 0.000 0.815 49 A HN 0.345 nan 8.150 nan 0.000 0.443 50 K N -0.728 119.698 120.400 0.043 0.000 2.404 50 K HA 0.111 4.420 4.320 -0.018 0.000 0.194 50 K C -0.408 176.258 176.600 0.110 0.000 1.023 50 K CA 0.193 56.525 56.287 0.076 0.000 1.094 50 K CB 0.132 32.699 32.500 0.113 0.000 0.841 50 K HN 0.444 nan 8.250 nan 0.000 0.523 51 K N 1.307 121.774 120.400 0.112 0.000 3.071 51 K HA -0.173 4.137 4.320 -0.018 0.000 0.265 51 K C -0.713 176.129 176.600 0.404 0.000 1.060 51 K CA 0.581 57.005 56.287 0.228 0.000 0.767 51 K CB -1.066 31.524 32.500 0.150 0.000 1.241 51 K HN 0.175 nan 8.250 nan 0.000 0.486 52 Q N 0.511 120.526 119.800 0.358 0.000 2.274 52 Q HA 0.251 4.580 4.340 -0.018 0.000 0.256 52 Q C -2.152 173.957 176.000 0.182 0.000 0.927 52 Q CA -1.955 53.987 55.803 0.233 0.000 0.939 52 Q CB 1.051 29.904 28.738 0.191 0.000 1.201 52 Q HN 0.096 nan 8.270 nan 0.000 0.426 53 P HA 0.117 nan 4.420 nan 0.000 0.276 53 P C -0.202 177.088 177.300 -0.016 0.000 1.244 53 P CA -0.437 62.569 63.100 -0.157 0.000 0.801 53 P CB 0.853 32.464 31.700 -0.148 0.000 1.006 54 V N 2.080 122.004 119.914 0.016 0.000 2.572 54 V HA 0.233 4.342 4.120 -0.018 0.000 0.291 54 V C 1.212 177.358 176.094 0.088 0.000 1.039 54 V CA 0.679 63.058 62.300 0.131 0.000 1.055 54 V CB 0.236 32.241 31.823 0.304 0.000 0.969 54 V HN 0.867 nan 8.190 nan 0.000 0.482 55 T N 1.438 116.045 114.554 0.088 0.000 2.858 55 T HA 0.361 4.700 4.350 -0.018 0.000 0.285 55 T C 0.487 175.216 174.700 0.048 0.000 1.052 55 T CA -0.739 61.382 62.100 0.036 0.000 1.009 55 T CB 1.615 70.480 68.868 -0.005 0.000 1.241 55 T HN 0.434 nan 8.240 nan 0.000 0.542 56 Q N -0.385 119.389 119.800 -0.043 0.000 2.437 56 Q HA -0.037 4.292 4.340 -0.018 0.000 0.210 56 Q C 1.406 177.335 176.000 -0.119 0.000 0.972 56 Q CA 1.058 56.782 55.803 -0.131 0.000 0.903 56 Q CB -0.139 28.412 28.738 -0.312 0.000 0.967 56 Q HN 0.566 nan 8.270 nan 0.000 0.486 57 Q N -0.747 119.006 119.800 -0.079 0.000 2.282 57 Q HA 0.088 4.418 4.340 -0.018 0.000 0.206 57 Q C -0.092 175.903 176.000 -0.009 0.000 0.878 57 Q CA 0.248 55.994 55.803 -0.095 0.000 0.944 57 Q CB 0.899 29.562 28.738 -0.126 0.000 1.100 57 Q HN 0.062 nan 8.270 nan 0.000 0.509 58 T N 1.242 115.826 114.554 0.050 0.000 2.916 58 T HA 0.201 4.540 4.350 -0.018 0.000 0.303 58 T C -0.027 174.705 174.700 0.054 0.000 1.025 58 T CA 0.030 62.144 62.100 0.024 0.000 1.142 58 T CB 0.298 69.158 68.868 -0.014 0.000 0.947 58 T HN 0.138 nan 8.240 nan 0.000 0.544 59 L N 3.883 125.106 121.223 0.001 0.000 2.292 59 L HA 0.511 4.840 4.340 -0.018 0.000 0.284 59 L C -0.503 176.353 176.870 -0.024 0.000 1.065 59 L CA -0.513 54.353 54.840 0.044 0.000 0.806 59 L CB 0.430 42.470 42.059 -0.032 0.000 1.175 59 L HN 0.539 nan 8.230 nan 0.000 0.431 60 F N 0.545 120.557 119.950 0.103 0.000 2.522 60 F HA 0.349 4.866 4.527 -0.017 0.000 0.324 60 F C 0.440 176.051 175.800 -0.315 0.000 1.077 60 F CA -0.863 57.164 58.000 0.046 0.000 0.944 60 F CB 1.467 40.633 39.000 0.277 0.000 1.175 60 F HN 0.396 nan 8.300 nan 0.000 0.468 61 E N 2.810 122.535 120.200 -0.791 0.000 2.299 61 E HA 0.115 4.454 4.350 -0.018 0.000 0.272 61 E C 0.535 177.077 176.600 -0.098 0.000 1.043 61 E CA 0.006 56.105 56.400 -0.501 0.000 0.895 61 E CB 0.712 29.999 29.700 -0.689 0.000 1.011 61 E HN 0.615 nan 8.360 nan 0.000 0.432 62 L N 2.992 124.231 121.223 0.025 0.000 2.418 62 L HA 0.047 4.376 4.340 -0.018 0.000 0.218 62 L C 1.477 178.450 176.870 0.172 0.000 1.125 62 L CA 0.463 55.383 54.840 0.134 0.000 0.835 62 L CB -0.909 41.239 42.059 0.148 0.000 0.953 62 L HN 0.901 nan 8.230 nan 0.000 0.454 63 G N 0.520 109.422 108.800 0.170 0.000 2.614 63 G HA2 -0.390 3.559 3.960 -0.018 0.000 0.303 63 G HA3 -0.390 3.559 3.960 -0.018 0.000 0.303 63 G C 0.835 175.882 174.900 0.245 0.000 1.270 63 G CA 0.420 45.654 45.100 0.223 0.000 0.988 63 G HN 0.225 nan 8.290 nan 0.000 0.551 64 S N -0.068 115.777 115.700 0.242 0.000 2.547 64 S HA 0.061 4.520 4.470 -0.018 0.000 0.235 64 S C 2.389 177.109 174.600 0.200 0.000 0.980 64 S CA 1.195 59.547 58.200 0.253 0.000 0.941 64 S CB -0.043 63.352 63.200 0.325 0.000 0.763 64 S HN 0.724 nan 8.310 nan 0.000 0.532 65 V N 1.896 121.914 119.914 0.174 0.000 2.568 65 V HA -0.183 3.926 4.120 -0.018 0.000 0.253 65 V C 2.198 178.377 176.094 0.142 0.000 1.072 65 V CA 1.624 63.993 62.300 0.116 0.000 1.084 65 V CB -0.974 30.940 31.823 0.151 0.000 0.676 65 V HN 0.469 nan 8.190 nan 0.000 0.469 66 S N 0.055 115.887 115.700 0.220 0.000 2.407 66 S HA -0.275 4.184 4.470 -0.018 0.000 0.235 66 S C 1.992 176.743 174.600 0.251 0.000 1.036 66 S CA 1.612 59.989 58.200 0.294 0.000 1.013 66 S CB -0.384 62.930 63.200 0.190 0.000 0.820 66 S HN 0.632 nan 8.310 nan 0.000 0.476 67 R N 0.938 121.529 120.500 0.153 0.000 2.193 67 R HA -0.066 4.263 4.340 -0.018 0.000 0.229 67 R C 2.663 178.972 176.300 0.016 0.000 1.110 67 R CA 1.549 57.719 56.100 0.117 0.000 0.988 67 R CB -0.861 29.521 30.300 0.136 0.000 0.871 67 R HN 0.666 nan 8.270 nan 0.000 0.458 68 T N -1.345 113.104 114.554 -0.176 0.000 2.821 68 T HA -0.109 4.230 4.350 -0.018 0.000 0.267 68 T C 1.698 176.383 174.700 -0.025 0.000 1.046 68 T CA 0.998 62.821 62.100 -0.462 0.000 1.139 68 T CB -0.370 67.818 68.868 -1.133 0.000 0.871 68 T HN 0.109 nan 8.240 nan 0.000 0.454 69 F N 2.146 122.143 119.950 0.077 0.000 2.146 69 F HA -0.009 4.508 4.527 -0.018 0.000 0.298 69 F C 3.077 178.929 175.800 0.087 0.000 1.096 69 F CA 1.441 59.437 58.000 -0.007 0.000 1.275 69 F CB -1.086 37.795 39.000 -0.197 0.000 1.008 69 F HN 0.134 nan 8.300 nan 0.000 0.480 70 T N -0.462 114.289 114.554 0.329 0.000 2.746 70 T HA -0.155 4.184 4.350 -0.018 0.000 0.267 70 T C 2.345 177.246 174.700 0.334 0.000 1.039 70 T CA 1.396 63.712 62.100 0.360 0.000 1.142 70 T CB -1.083 67.991 68.868 0.343 0.000 0.866 70 T HN 0.457 nan 8.240 nan 0.000 0.444 71 G N 1.131 110.088 108.800 0.262 0.000 2.446 71 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.217 71 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.217 71 G C 1.708 176.775 174.900 0.278 0.000 1.168 71 G CA 0.981 46.227 45.100 0.243 0.000 0.771 71 G HN 0.442 nan 8.290 nan 0.000 0.551 72 V N 0.648 120.737 119.914 0.292 0.000 2.343 72 V HA -0.114 3.996 4.120 -0.018 0.000 0.247 72 V C 2.681 178.903 176.094 0.214 0.000 1.051 72 V CA 1.599 64.080 62.300 0.302 0.000 1.036 72 V CB -0.413 31.692 31.823 0.470 0.000 0.654 72 V HN 0.344 nan 8.190 nan 0.000 0.451 73 L N 1.271 122.593 121.223 0.165 0.000 2.083 73 L HA 0.004 4.334 4.340 -0.018 0.000 0.209 73 L C 2.323 179.210 176.870 0.028 0.000 1.083 73 L CA 2.329 57.185 54.840 0.027 0.000 0.752 73 L CB -1.188 40.796 42.059 -0.124 0.000 0.899 73 L HN 0.262 nan 8.230 nan 0.000 0.433 74 G N -0.977 107.899 108.800 0.127 0.000 2.421 74 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.216 74 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.216 74 G C 1.528 176.535 174.900 0.179 0.000 1.171 74 G CA 0.571 45.757 45.100 0.143 0.000 0.775 74 G HN 0.578 nan 8.290 nan 0.000 0.543 75 G N 0.535 109.460 108.800 0.208 0.000 2.422 75 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.218 75 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.218 75 G C 1.443 176.404 174.900 0.101 0.000 1.146 75 G CA 1.385 46.583 45.100 0.163 0.000 0.769 75 G HN 0.532 nan 8.290 nan 0.000 0.547 76 D N 0.416 120.864 120.400 0.079 0.000 2.144 76 D HA 0.077 4.706 4.640 -0.018 0.000 0.200 76 D C 2.634 178.940 176.300 0.009 0.000 0.978 76 D CA 1.327 55.350 54.000 0.039 0.000 0.833 76 D CB -0.231 40.583 40.800 0.024 0.000 0.961 76 D HN 0.234 nan 8.370 nan 0.000 0.470 77 A N 0.092 122.905 122.820 -0.012 0.000 1.930 77 A HA -0.075 4.234 4.320 -0.018 0.000 0.217 77 A C 2.291 179.867 177.584 -0.014 0.000 1.175 77 A CA 1.017 53.028 52.037 -0.043 0.000 0.627 77 A CB -0.743 18.193 19.000 -0.107 0.000 0.815 77 A HN 0.377 nan 8.150 nan 0.000 0.443 78 I N -0.069 120.514 120.570 0.021 0.000 2.127 78 I HA -0.305 3.854 4.170 -0.018 0.000 0.241 78 I C 2.981 179.123 176.117 0.040 0.000 1.075 78 I CA 1.239 62.566 61.300 0.044 0.000 1.334 78 I CB -0.434 37.616 38.000 0.082 0.000 1.040 78 I HN 0.335 nan 8.210 nan 0.000 0.405 79 A N 0.771 123.616 122.820 0.041 0.000 1.940 79 A HA -0.210 4.099 4.320 -0.018 0.000 0.219 79 A C 2.306 179.902 177.584 0.020 0.000 1.176 79 A CA 1.571 53.627 52.037 0.032 0.000 0.631 79 A CB -0.649 18.370 19.000 0.033 0.000 0.814 79 A HN 0.369 nan 8.150 nan 0.000 0.446 80 R N -1.286 119.221 120.500 0.011 0.000 2.316 80 R HA 0.128 4.458 4.340 -0.018 0.000 0.202 80 R C 1.351 177.656 176.300 0.009 0.000 1.029 80 R CA 0.511 56.613 56.100 0.003 0.000 1.018 80 R CB -0.313 29.980 30.300 -0.011 0.000 0.888 80 R HN 0.707 nan 8.270 nan 0.000 0.471 81 G N 1.156 109.967 108.800 0.019 0.000 2.179 81 G HA2 -0.331 3.618 3.960 -0.018 0.000 0.257 81 G HA3 -0.331 3.618 3.960 -0.018 0.000 0.257 81 G C 0.516 175.437 174.900 0.035 0.000 1.010 81 G CA 0.716 45.834 45.100 0.030 0.000 0.736 81 G HN 0.474 nan 8.290 nan 0.000 0.513 82 E N -0.718 119.494 120.200 0.019 0.000 2.158 82 E HA 0.216 4.555 4.350 -0.018 0.000 0.191 82 E C 1.552 178.184 176.600 0.054 0.000 0.982 82 E CA 1.137 57.551 56.400 0.022 0.000 0.823 82 E CB 0.167 29.854 29.700 -0.022 0.000 0.766 82 E HN 0.919 nan 8.360 nan 0.000 0.468 83 I N -2.664 117.912 120.570 0.010 0.000 3.074 83 I HA 0.493 4.652 4.170 -0.018 0.000 0.310 83 I C -1.279 174.880 176.117 0.070 0.000 1.153 83 I CA -1.224 60.073 61.300 -0.004 0.000 0.993 83 I CB 2.314 40.124 38.000 -0.318 0.000 1.237 83 I HN -0.358 nan 8.210 nan 0.000 0.443 84 K N 2.747 123.230 120.400 0.139 0.000 2.371 84 K HA 0.498 4.807 4.320 -0.018 0.000 0.251 84 K C 0.078 176.759 176.600 0.136 0.000 0.934 84 K CA -0.774 55.590 56.287 0.128 0.000 0.798 84 K CB 2.849 35.431 32.500 0.137 0.000 1.204 84 K HN 0.630 nan 8.250 nan 0.000 0.427 85 L N 0.987 122.276 121.223 0.109 0.000 2.275 85 L HA -0.161 4.168 4.340 -0.018 0.000 0.215 85 L C 1.940 178.857 176.870 0.078 0.000 1.119 85 L CA 1.291 56.183 54.840 0.087 0.000 0.790 85 L CB -0.263 41.806 42.059 0.017 0.000 0.919 85 L HN 0.689 nan 8.230 nan 0.000 0.443 86 S N -2.789 112.967 115.700 0.092 0.000 2.562 86 S HA 0.017 4.477 4.470 -0.018 0.000 0.221 86 S C 0.582 175.258 174.600 0.127 0.000 0.975 86 S CA -0.306 57.946 58.200 0.087 0.000 0.918 86 S CB -0.294 62.952 63.200 0.077 0.000 0.772 86 S HN 0.210 nan 8.310 nan 0.000 0.531 87 D N 4.132 124.640 120.400 0.179 0.000 2.372 87 D HA 0.294 4.924 4.640 -0.018 0.000 0.243 87 D C -2.386 174.058 176.300 0.240 0.000 1.121 87 D CA -1.569 52.562 54.000 0.219 0.000 0.898 87 D CB 0.740 41.750 40.800 0.351 0.000 1.202 87 D HN 0.179 nan 8.370 nan 0.000 0.428 88 P HA -0.006 nan 4.420 nan 0.000 0.269 88 P C 0.624 178.083 177.300 0.266 0.000 1.209 88 P CA -0.113 63.117 63.100 0.217 0.000 0.776 88 P CB 0.607 32.398 31.700 0.152 0.000 0.876 89 T N 0.989 115.730 114.554 0.313 0.000 2.759 89 T HA -0.149 4.190 4.350 -0.018 0.000 0.269 89 T C 1.726 176.554 174.700 0.213 0.000 1.042 89 T CA 2.533 64.814 62.100 0.301 0.000 1.140 89 T CB -1.001 68.054 68.868 0.311 0.000 0.864 89 T HN 0.656 nan 8.240 nan 0.000 0.455 90 T N 0.441 115.080 114.554 0.142 0.000 2.962 90 T HA -0.020 4.319 4.350 -0.018 0.000 0.270 90 T C 1.779 176.481 174.700 0.004 0.000 1.088 90 T CA 1.067 63.201 62.100 0.057 0.000 1.127 90 T CB -0.247 68.652 68.868 0.052 0.000 0.883 90 T HN 0.389 nan 8.240 nan 0.000 0.493 91 K N 0.265 120.617 120.400 -0.079 0.000 2.152 91 K HA -0.130 4.179 4.320 -0.018 0.000 0.206 91 K C 1.122 177.445 176.600 -0.462 0.000 1.048 91 K CA 1.384 57.465 56.287 -0.343 0.000 0.933 91 K CB -0.191 31.957 32.500 -0.587 0.000 0.721 91 K HN 0.573 nan 8.250 nan 0.000 0.447 92 Y N -2.776 117.556 120.300 0.054 0.000 2.444 92 Y HA 0.141 4.681 4.550 -0.018 0.000 0.249 92 Y C 0.117 176.057 175.900 0.068 0.000 1.134 92 Y CA -0.592 57.521 58.100 0.022 0.000 1.261 92 Y CB 0.635 39.076 38.460 -0.031 0.000 1.143 92 Y HN 0.103 nan 8.280 nan 0.000 0.523 93 W N 2.445 123.735 121.300 -0.018 0.000 2.162 93 W HA 0.408 5.057 4.660 -0.018 0.000 0.292 93 W C -2.534 173.923 176.519 -0.104 0.000 0.998 93 W CA -3.587 53.707 57.345 -0.085 0.000 1.570 93 W CB 0.998 30.356 29.460 -0.169 0.000 1.644 93 W HN -0.097 nan 8.180 nan 0.000 0.360 94 P HA -0.189 nan 4.420 nan 0.000 0.219 94 P C 1.089 178.347 177.300 -0.070 0.000 1.146 94 P CA 1.811 64.921 63.100 0.018 0.000 0.808 94 P CB 0.525 32.243 31.700 0.030 0.000 0.779 95 E N -0.757 119.374 120.200 -0.114 0.000 2.409 95 E HA -0.028 4.311 4.350 -0.018 0.000 0.198 95 E C 0.696 177.029 176.600 -0.446 0.000 1.024 95 E CA 0.254 56.511 56.400 -0.238 0.000 0.861 95 E CB -0.734 28.858 29.700 -0.179 0.000 0.788 95 E HN 0.267 nan 8.360 nan 0.000 0.521 96 L N 2.193 123.042 121.223 -0.624 0.000 2.382 96 L HA 0.041 4.371 4.340 -0.018 0.000 0.259 96 L C 0.773 177.478 176.870 -0.276 0.000 1.291 96 L CA 0.185 54.645 54.840 -0.634 0.000 1.176 96 L CB -0.297 41.225 42.059 -0.895 0.000 1.373 96 L HN 0.222 nan 8.230 nan 0.000 0.426 97 T N -2.514 111.943 114.554 -0.162 0.000 3.086 97 T HA 0.223 4.562 4.350 -0.018 0.000 0.250 97 T C 0.896 175.617 174.700 0.036 0.000 1.074 97 T CA -0.050 62.024 62.100 -0.043 0.000 0.988 97 T CB 0.330 69.172 68.868 -0.043 0.000 0.988 97 T HN 0.405 nan 8.240 nan 0.000 0.530 98 A N 2.377 125.251 122.820 0.089 0.000 2.462 98 A HA 0.398 4.707 4.320 -0.018 0.000 0.243 98 A C 1.482 179.184 177.584 0.196 0.000 1.076 98 A CA -0.311 51.817 52.037 0.152 0.000 0.773 98 A CB 0.346 19.472 19.000 0.209 0.000 1.010 98 A HN 0.642 nan 8.150 nan 0.000 0.493 99 K N 1.557 122.011 120.400 0.089 0.000 2.362 99 K HA -0.186 4.124 4.320 -0.018 0.000 0.200 99 K C 1.455 178.069 176.600 0.025 0.000 1.046 99 K CA 1.420 57.741 56.287 0.058 0.000 0.952 99 K CB 0.055 32.562 32.500 0.013 0.000 0.753 99 K HN 0.748 nan 8.250 nan 0.000 0.466 100 Q N 0.412 120.184 119.800 -0.046 0.000 2.364 100 Q HA -0.162 4.168 4.340 -0.018 0.000 0.207 100 Q C 0.881 176.733 176.000 -0.245 0.000 0.970 100 Q CA 1.151 56.816 55.803 -0.229 0.000 0.888 100 Q CB -0.480 27.986 28.738 -0.454 0.000 0.951 100 Q HN 0.617 nan 8.270 nan 0.000 0.469 101 W N 1.859 123.192 121.300 0.055 0.000 2.905 101 W HA 0.119 4.768 4.660 -0.018 0.000 0.251 101 W C 0.150 176.724 176.519 0.092 0.000 1.305 101 W CA -0.438 56.972 57.345 0.108 0.000 1.465 101 W CB 0.093 29.607 29.460 0.089 0.000 1.122 101 W HN 0.001 nan 8.180 nan 0.000 0.659 102 N N 0.764 119.586 118.700 0.205 0.000 2.440 102 N HA 0.216 4.945 4.740 -0.018 0.000 0.265 102 N C 1.061 176.650 175.510 0.131 0.000 1.239 102 N CA 1.538 54.679 53.050 0.151 0.000 0.909 102 N CB 0.588 39.131 38.487 0.093 0.000 1.066 102 N HN 0.232 nan 8.380 nan 0.000 0.474 103 G N 1.670 110.572 108.800 0.170 0.000 2.175 103 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.244 103 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.244 103 G C 0.078 175.133 174.900 0.258 0.000 0.982 103 G CA -0.407 44.801 45.100 0.180 0.000 0.641 103 G HN 0.543 nan 8.290 nan 0.000 0.527 104 I N 2.964 123.710 120.570 0.294 0.000 2.312 104 I HA 0.405 4.564 4.170 -0.018 0.000 0.291 104 I C 1.107 177.520 176.117 0.494 0.000 1.031 104 I CA 0.122 61.672 61.300 0.418 0.000 1.293 104 I CB 1.092 39.294 38.000 0.336 0.000 1.403 104 I HN 0.289 nan 8.210 nan 0.000 0.484 105 T N 2.956 117.841 114.554 0.552 0.000 2.948 105 T HA 0.467 4.806 4.350 -0.018 0.000 0.285 105 T C 1.173 176.023 174.700 0.249 0.000 1.019 105 T CA -0.890 61.386 62.100 0.292 0.000 1.013 105 T CB 1.656 70.585 68.868 0.102 0.000 1.117 105 T HN 0.423 nan 8.240 nan 0.000 0.533 106 L N 0.435 121.793 121.223 0.224 0.000 2.131 106 L HA -0.030 4.300 4.340 -0.018 0.000 0.210 106 L C 2.541 179.469 176.870 0.096 0.000 1.092 106 L CA 0.892 55.882 54.840 0.250 0.000 0.759 106 L CB -0.766 41.457 42.059 0.273 0.000 0.903 106 L HN 0.617 nan 8.230 nan 0.000 0.435 107 L N -0.490 120.713 121.223 -0.033 0.000 2.013 107 L HA -0.278 4.052 4.340 -0.018 0.000 0.212 107 L C 2.727 179.538 176.870 -0.097 0.000 1.073 107 L CA 1.932 56.666 54.840 -0.177 0.000 0.753 107 L CB -0.792 41.161 42.059 -0.177 0.000 0.890 107 L HN 0.257 nan 8.230 nan 0.000 0.432 108 H N -0.322 118.825 119.070 0.129 0.000 2.352 108 H HA -0.148 4.397 4.556 -0.018 0.000 0.299 108 H C 2.384 177.718 175.328 0.011 0.000 1.097 108 H CA 2.073 58.179 56.048 0.098 0.000 1.311 108 H CB -0.510 29.334 29.762 0.137 0.000 1.377 108 H HN 0.385 nan 8.280 nan 0.000 0.504 109 L N 0.039 121.356 121.223 0.156 0.000 2.017 109 L HA -0.128 4.201 4.340 -0.018 0.000 0.208 109 L C 2.833 179.624 176.870 -0.132 0.000 1.073 109 L CA 1.046 55.942 54.840 0.093 0.000 0.745 109 L CB -0.556 41.631 42.059 0.213 0.000 0.894 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -0.366 122.215 122.820 -0.398 0.000 2.015 110 A HA -0.140 4.169 4.320 -0.018 0.000 0.219 110 A C 2.038 179.212 177.584 -0.684 0.000 1.163 110 A CA 1.922 53.463 52.037 -0.826 0.000 0.646 110 A CB -0.603 17.472 19.000 -1.541 0.000 0.806 110 A HN 0.522 nan 8.150 nan 0.000 0.448 111 T N -6.601 107.673 114.554 -0.467 0.000 3.132 111 T HA 0.327 4.666 4.350 -0.018 0.000 0.274 111 T C 0.270 174.808 174.700 -0.270 0.000 1.011 111 T CA 0.219 62.104 62.100 -0.359 0.000 0.899 111 T CB -0.767 68.149 68.868 0.080 0.000 1.089 111 T HN 0.645 nan 8.240 nan 0.000 0.543 112 Y N 1.017 121.313 120.300 -0.007 0.000 4.272 112 Y HA -0.279 4.261 4.550 -0.018 0.000 0.232 112 Y C 1.199 177.084 175.900 -0.025 0.000 1.149 112 Y CA 0.603 58.708 58.100 0.007 0.000 1.961 112 Y CB -2.878 35.614 38.460 0.053 0.000 1.611 112 Y HN 0.597 nan 8.280 nan 0.000 0.682 113 T N -4.209 110.352 114.554 0.012 0.000 3.215 113 T HA 0.656 4.995 4.350 -0.018 0.000 0.271 113 T C 1.317 176.004 174.700 -0.022 0.000 1.012 113 T CA 0.147 62.175 62.100 -0.120 0.000 0.899 113 T CB 0.796 69.300 68.868 -0.607 0.000 1.089 113 T HN 0.466 nan 8.240 nan 0.000 0.552 114 A N 1.248 124.116 122.820 0.080 0.000 2.119 114 A HA 0.577 4.886 4.320 -0.018 0.000 0.217 114 A C 1.880 179.539 177.584 0.125 0.000 1.153 114 A CA 0.587 52.657 52.037 0.055 0.000 0.692 114 A CB -0.786 18.248 19.000 0.057 0.000 0.799 114 A HN 1.462 nan 8.150 nan 0.000 0.458 115 G N -2.977 105.973 108.800 0.250 0.000 2.189 115 G HA2 0.400 4.349 3.960 -0.018 0.000 0.113 115 G HA3 0.400 4.349 3.960 -0.018 0.000 0.113 115 G C 0.961 176.005 174.900 0.239 0.000 1.038 115 G CA 0.295 45.602 45.100 0.345 0.000 0.704 115 G HN 1.998 nan 8.290 nan 0.000 0.490 116 G N -0.730 108.236 108.800 0.276 0.000 2.215 116 G HA2 -0.077 3.873 3.960 -0.018 0.000 0.198 116 G HA3 -0.077 3.873 3.960 -0.018 0.000 0.198 116 G C 0.393 175.410 174.900 0.194 0.000 1.047 116 G CA -0.011 45.075 45.100 -0.025 0.000 0.747 116 G HN 1.255 nan 8.290 nan 0.000 0.495 117 L N 1.402 122.631 121.223 0.011 0.000 2.514 117 L HA 0.247 4.577 4.340 -0.018 0.000 0.280 117 L C -0.837 175.990 176.870 -0.071 0.000 1.223 117 L CA -1.229 53.370 54.840 -0.401 0.000 0.864 117 L CB 0.386 42.175 42.059 -0.451 0.000 1.118 117 L HN 0.132 nan 8.230 nan 0.000 0.494 118 P HA -0.021 nan 4.420 nan 0.000 0.274 118 P C 0.464 177.811 177.300 0.079 0.000 1.231 118 P CA -0.522 62.632 63.100 0.089 0.000 0.790 118 P CB 1.004 32.807 31.700 0.171 0.000 0.951 119 L N 1.404 122.666 121.223 0.065 0.000 2.042 119 L HA -0.134 4.195 4.340 -0.018 0.000 0.210 119 L C 0.716 177.601 176.870 0.026 0.000 1.076 119 L CA 2.113 56.975 54.840 0.037 0.000 0.749 119 L CB -0.771 41.318 42.059 0.051 0.000 0.893 119 L HN 0.423 nan 8.230 nan 0.000 0.432 120 Q N -1.049 118.768 119.800 0.028 0.000 2.365 120 Q HA 0.499 4.828 4.340 -0.018 0.000 0.269 120 Q C -0.929 175.030 176.000 -0.069 0.000 1.061 120 Q CA -0.771 55.029 55.803 -0.006 0.000 0.816 120 Q CB 2.485 31.210 28.738 -0.022 0.000 1.325 120 Q HN -0.048 nan 8.270 nan 0.000 0.446 121 V N 3.733 123.565 119.914 -0.138 0.000 2.521 121 V HA 0.159 4.269 4.120 -0.018 0.000 0.286 121 V C -2.000 173.887 176.094 -0.345 0.000 1.034 121 V CA -1.262 60.776 62.300 -0.437 0.000 1.045 121 V CB 0.096 31.710 31.823 -0.348 0.000 0.974 121 V HN 0.681 nan 8.190 nan 0.000 0.480 122 P HA 0.068 nan 4.420 nan 0.000 0.267 122 P C 0.705 177.904 177.300 -0.168 0.000 1.200 122 P CA -0.084 62.879 63.100 -0.229 0.000 0.772 122 P CB 0.531 32.110 31.700 -0.201 0.000 0.855 123 D N 1.659 122.006 120.400 -0.088 0.000 2.178 123 D HA -0.168 4.461 4.640 -0.018 0.000 0.201 123 D C 1.545 177.815 176.300 -0.049 0.000 0.980 123 D CA 1.066 55.035 54.000 -0.052 0.000 0.842 123 D CB 0.147 40.932 40.800 -0.024 0.000 0.948 123 D HN 0.659 nan 8.370 nan 0.000 0.472 124 E N 0.828 120.997 120.200 -0.052 0.000 2.331 124 E HA -0.118 4.221 4.350 -0.018 0.000 0.199 124 E C 0.654 177.229 176.600 -0.041 0.000 1.008 124 E CA 0.488 56.868 56.400 -0.034 0.000 0.843 124 E CB 0.016 29.703 29.700 -0.021 0.000 0.761 124 E HN -0.019 nan 8.360 nan 0.000 0.507 125 V N 3.138 123.001 119.914 -0.086 0.000 2.326 125 V HA 0.015 4.125 4.120 -0.018 0.000 0.249 125 V C 0.911 176.976 176.094 -0.047 0.000 1.114 125 V CA -0.009 62.241 62.300 -0.083 0.000 1.028 125 V CB 0.531 32.239 31.823 -0.192 0.000 1.170 125 V HN 0.181 nan 8.190 nan 0.000 0.494 126 K N 2.349 122.740 120.400 -0.016 0.000 2.057 126 K HA 0.122 4.431 4.320 -0.018 0.000 0.209 126 K C 1.346 177.949 176.600 0.005 0.000 1.028 126 K CA 0.888 57.172 56.287 -0.005 0.000 0.950 126 K CB -0.362 32.139 32.500 0.002 0.000 0.784 126 K HN 0.663 nan 8.250 nan 0.000 0.448 127 S N 0.699 116.410 115.700 0.019 0.000 2.634 127 S HA 0.112 4.572 4.470 -0.018 0.000 0.261 127 S C 1.310 175.943 174.600 0.055 0.000 1.271 127 S CA -0.229 57.989 58.200 0.031 0.000 0.985 127 S CB 1.168 64.389 63.200 0.035 0.000 0.968 127 S HN 0.201 nan 8.310 nan 0.000 0.568 128 S N 1.101 116.841 115.700 0.065 0.000 2.406 128 S HA -0.085 4.374 4.470 -0.018 0.000 0.228 128 S C 2.142 176.845 174.600 0.171 0.000 1.020 128 S CA 0.881 59.145 58.200 0.107 0.000 0.965 128 S CB -0.791 62.456 63.200 0.078 0.000 0.798 128 S HN 0.938 nan 8.310 nan 0.000 0.488 129 S N 2.238 118.015 115.700 0.128 0.000 2.428 129 S HA -0.105 4.354 4.470 -0.018 0.000 0.230 129 S C 1.169 175.845 174.600 0.127 0.000 1.014 129 S CA 0.993 59.270 58.200 0.129 0.000 0.957 129 S CB -0.491 62.760 63.200 0.085 0.000 0.784 129 S HN 0.288 nan 8.310 nan 0.000 0.499 130 D N 1.584 122.050 120.400 0.109 0.000 2.144 130 D HA -0.013 4.616 4.640 -0.018 0.000 0.199 130 D C 1.763 178.159 176.300 0.161 0.000 0.984 130 D CA 0.695 54.758 54.000 0.104 0.000 0.834 130 D CB -0.464 40.371 40.800 0.059 0.000 0.955 130 D HN 0.322 nan 8.370 nan 0.000 0.465 131 L N 0.249 121.597 121.223 0.208 0.000 2.027 131 L HA -0.044 4.285 4.340 -0.018 0.000 0.206 131 L C 2.056 179.230 176.870 0.507 0.000 1.074 131 L CA 1.106 56.152 54.840 0.342 0.000 0.745 131 L CB -0.711 41.562 42.059 0.356 0.000 0.898 131 L HN 0.030 nan 8.230 nan 0.000 0.433 132 L N -0.321 121.165 121.223 0.439 0.000 2.013 132 L HA -0.247 4.082 4.340 -0.018 0.000 0.212 132 L C 2.701 179.607 176.870 0.061 0.000 1.073 132 L CA 1.865 56.788 54.840 0.138 0.000 0.753 132 L CB -0.679 41.409 42.059 0.048 0.000 0.890 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 R N -1.600 118.969 120.500 0.116 0.000 2.081 133 R HA -0.227 4.102 4.340 -0.018 0.000 0.235 133 R C 2.348 178.731 176.300 0.140 0.000 1.131 133 R CA 1.898 58.056 56.100 0.097 0.000 0.960 133 R CB -0.566 29.794 30.300 0.101 0.000 0.856 133 R HN 0.489 nan 8.270 nan 0.000 0.436 134 F N 0.242 120.203 119.950 0.018 0.000 2.095 134 F HA -0.257 4.260 4.527 -0.016 0.000 0.298 134 F C 1.511 177.319 175.800 0.015 0.000 1.104 134 F CA 1.528 59.501 58.000 -0.045 0.000 1.232 134 F CB -0.588 38.303 39.000 -0.182 0.000 0.987 134 F HN -0.007 nan 8.300 nan 0.000 0.475 135 Y N 0.590 120.832 120.300 -0.096 0.000 2.263 135 Y HA -0.149 4.390 4.550 -0.017 0.000 0.292 135 Y C 2.643 178.694 175.900 0.252 0.000 1.130 135 Y CA 1.458 59.533 58.100 -0.041 0.000 1.179 135 Y CB -0.890 37.540 38.460 -0.049 0.000 0.998 135 Y HN 0.140 nan 8.280 nan 0.000 0.532 136 Q N 0.144 120.058 119.800 0.192 0.000 2.084 136 Q HA -0.179 4.150 4.340 -0.018 0.000 0.202 136 Q C 1.420 177.530 176.000 0.184 0.000 0.978 136 Q CA 1.559 57.469 55.803 0.178 0.000 0.844 136 Q CB -0.570 28.177 28.738 0.015 0.000 0.898 136 Q HN 0.667 nan 8.270 nan 0.000 0.426 137 N N -0.666 118.103 118.700 0.116 0.000 2.463 137 N HA -0.062 4.667 4.740 -0.018 0.000 0.181 137 N C 0.028 175.566 175.510 0.047 0.000 1.078 137 N CA -0.360 52.728 53.050 0.063 0.000 0.902 137 N CB 0.076 38.597 38.487 0.057 0.000 0.970 137 N HN 0.182 nan 8.380 nan 0.000 0.451 138 W N 2.884 124.108 121.300 -0.126 0.000 2.251 138 W HA 0.061 4.711 4.660 -0.018 0.000 0.327 138 W C -0.590 175.827 176.519 -0.169 0.000 1.361 138 W CA -0.193 57.036 57.345 -0.194 0.000 1.234 138 W CB 0.556 29.839 29.460 -0.295 0.000 1.212 138 W HN -0.064 nan 8.180 nan 0.000 0.557 139 Q N 8.572 127.846 119.800 -0.877 0.000 2.400 139 Q HA 0.287 4.617 4.340 -0.018 0.000 0.255 139 Q C -2.065 173.143 176.000 -1.319 0.000 1.008 139 Q CA -2.103 53.130 55.803 -0.951 0.000 0.841 139 Q CB 0.993 29.447 28.738 -0.474 0.000 1.220 139 Q HN 0.368 nan 8.270 nan 0.000 0.474 140 P HA 0.084 nan 4.420 nan 0.000 0.271 140 P C -0.056 176.842 177.300 -0.671 0.000 1.216 140 P CA 0.031 62.455 63.100 -1.126 0.000 0.776 140 P CB 0.991 32.121 31.700 -0.949 0.000 0.881 141 A N 2.879 125.277 122.820 -0.704 0.000 2.021 141 A HA 0.090 4.399 4.320 -0.018 0.000 0.216 141 A C 0.301 177.561 177.584 -0.540 0.000 1.163 141 A CA 0.689 52.278 52.037 -0.748 0.000 0.676 141 A CB -0.259 18.040 19.000 -1.169 0.000 0.818 141 A HN 0.563 nan 8.150 nan 0.000 0.453 142 W N -2.293 118.949 121.300 -0.097 0.000 2.975 142 W HA 0.696 5.345 4.660 -0.018 0.000 0.342 142 W C 0.108 176.562 176.519 -0.108 0.000 1.168 142 W CA -1.529 55.766 57.345 -0.082 0.000 1.141 142 W CB 0.781 30.210 29.460 -0.052 0.000 1.445 142 W HN 0.143 nan 8.180 nan 0.000 0.560 143 A N 2.717 125.631 122.820 0.156 0.000 2.425 143 A HA 0.513 4.822 4.320 -0.018 0.000 0.242 143 A C -2.175 175.419 177.584 0.016 0.000 1.077 143 A CA -0.780 51.282 52.037 0.042 0.000 0.781 143 A CB -0.794 18.227 19.000 0.035 0.000 1.020 143 A HN 0.190 nan 8.150 nan 0.000 0.494 144 P HA 0.305 nan 4.420 nan 0.000 0.269 144 P C 0.796 177.946 177.300 -0.250 0.000 1.209 144 P CA 1.503 64.402 63.100 -0.335 0.000 0.776 144 P CB 0.554 31.911 31.700 -0.572 0.000 0.876 145 G N 1.355 109.981 108.800 -0.290 0.000 2.176 145 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.252 145 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.252 145 G C 0.640 175.505 174.900 -0.058 0.000 1.024 145 G CA 0.742 45.825 45.100 -0.029 0.000 0.755 145 G HN 0.710 nan 8.290 nan 0.000 0.507 146 T N -4.539 109.934 114.554 -0.134 0.000 2.987 146 T HA 0.450 4.790 4.350 -0.018 0.000 0.248 146 T C 0.680 175.233 174.700 -0.246 0.000 0.997 146 T CA 0.937 62.970 62.100 -0.112 0.000 1.013 146 T CB 0.568 69.398 68.868 -0.064 0.000 1.077 146 T HN 0.495 nan 8.240 nan 0.000 0.483 147 Q N 0.364 119.966 119.800 -0.330 0.000 2.389 147 Q HA 0.534 4.863 4.340 -0.018 0.000 0.277 147 Q C -1.409 174.426 176.000 -0.275 0.000 1.082 147 Q CA -0.898 54.623 55.803 -0.470 0.000 0.810 147 Q CB 3.123 31.182 28.738 -1.131 0.000 1.374 147 Q HN 0.212 nan 8.270 nan 0.000 0.422 148 R N 1.856 122.235 120.500 -0.203 0.000 2.346 148 R HA 0.529 4.858 4.340 -0.018 0.000 0.311 148 R C -1.561 174.786 176.300 0.079 0.000 0.983 148 R CA -0.552 55.533 56.100 -0.025 0.000 0.880 148 R CB 0.653 30.959 30.300 0.010 0.000 1.100 148 R HN 0.487 nan 8.270 nan 0.000 0.453 149 L N 5.874 127.224 121.223 0.211 0.000 2.471 149 L HA 0.255 4.585 4.340 -0.018 0.000 0.263 149 L C -1.441 175.494 176.870 0.108 0.000 0.985 149 L CA -0.661 54.314 54.840 0.225 0.000 0.868 149 L CB 1.031 43.327 42.059 0.396 0.000 1.203 149 L HN 0.633 nan 8.230 nan 0.000 0.429 150 Y N 4.676 124.847 120.300 -0.216 0.000 2.805 150 Y HA 0.359 4.898 4.550 -0.019 0.000 0.331 150 Y C 0.113 175.837 175.900 -0.293 0.000 1.241 150 Y CA 0.951 58.683 58.100 -0.613 0.000 1.546 150 Y CB 0.449 38.636 38.460 -0.456 0.000 1.248 150 Y HN 0.804 nan 8.280 nan 0.000 0.559 151 A N 5.476 127.937 122.820 -0.599 0.000 2.480 151 A HA 0.284 4.593 4.320 -0.018 0.000 0.289 151 A C -0.111 177.421 177.584 -0.086 0.000 1.044 151 A CA -0.943 50.991 52.037 -0.171 0.000 0.761 151 A CB 0.733 19.757 19.000 0.039 0.000 1.289 151 A HN 0.804 nan 8.150 nan 0.000 0.401 152 N N 1.271 119.935 118.700 -0.061 0.000 2.223 152 N HA -0.154 4.575 4.740 -0.018 0.000 0.185 152 N C 1.929 177.512 175.510 0.122 0.000 1.016 152 N CA 1.927 55.008 53.050 0.053 0.000 0.863 152 N CB -0.188 38.378 38.487 0.131 0.000 0.983 152 N HN 0.817 nan 8.380 nan 0.000 0.429 153 S N -1.194 114.596 115.700 0.151 0.000 2.481 153 S HA 0.057 4.516 4.470 -0.018 0.000 0.231 153 S C 1.986 176.776 174.600 0.316 0.000 0.996 153 S CA 0.843 59.212 58.200 0.282 0.000 0.942 153 S CB -0.082 63.320 63.200 0.337 0.000 0.768 153 S HN 0.220 nan 8.310 nan 0.000 0.520 154 S N 1.163 116.986 115.700 0.205 0.000 2.339 154 S HA 0.164 4.623 4.470 -0.018 0.000 0.213 154 S C 1.639 176.319 174.600 0.132 0.000 1.033 154 S CA 0.502 58.804 58.200 0.170 0.000 0.950 154 S CB -0.518 62.802 63.200 0.201 0.000 0.893 154 S HN 0.424 nan 8.310 nan 0.000 0.492 155 I N 2.139 122.780 120.570 0.118 0.000 2.361 155 I HA 0.020 4.179 4.170 -0.018 0.000 0.251 155 I C 2.059 178.235 176.117 0.100 0.000 1.133 155 I CA 1.577 62.920 61.300 0.072 0.000 1.413 155 I CB -0.894 37.140 38.000 0.057 0.000 1.073 155 I HN 0.393 nan 8.210 nan 0.000 0.424 156 G N 0.198 109.037 108.800 0.065 0.000 2.402 156 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.216 156 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.216 156 G C 1.580 176.442 174.900 -0.064 0.000 1.162 156 G CA 0.898 45.976 45.100 -0.037 0.000 0.777 156 G HN 0.420 nan 8.290 nan 0.000 0.539 157 L N -0.250 120.990 121.223 0.027 0.000 2.093 157 L HA 0.191 4.520 4.340 -0.018 0.000 0.208 157 L C 2.405 179.221 176.870 -0.090 0.000 1.085 157 L CA 1.311 56.099 54.840 -0.086 0.000 0.755 157 L CB -0.707 41.238 42.059 -0.191 0.000 0.904 157 L HN 0.229 nan 8.230 nan 0.000 0.435 158 F N 0.364 120.247 119.950 -0.113 0.000 2.091 158 F HA -0.123 4.393 4.527 -0.018 0.000 0.299 158 F C 2.163 177.895 175.800 -0.114 0.000 1.103 158 F CA 1.874 59.811 58.000 -0.106 0.000 1.228 158 F CB -0.988 37.959 39.000 -0.088 0.000 0.984 158 F HN 0.119 nan 8.300 nan 0.000 0.477 159 G N -0.341 108.347 108.800 -0.186 0.000 2.421 159 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.216 159 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.216 159 G C 1.820 176.555 174.900 -0.274 0.000 1.171 159 G CA 0.955 45.911 45.100 -0.240 0.000 0.775 159 G HN 0.652 nan 8.290 nan 0.000 0.543 160 A N 0.337 122.943 122.820 -0.356 0.000 1.930 160 A HA 0.148 4.458 4.320 -0.018 0.000 0.217 160 A C 2.423 179.820 177.584 -0.312 0.000 1.175 160 A CA 1.229 53.076 52.037 -0.316 0.000 0.627 160 A CB -0.314 18.471 19.000 -0.358 0.000 0.815 160 A HN 0.359 nan 8.150 nan 0.000 0.443 161 L N -1.135 119.869 121.223 -0.366 0.000 2.179 161 L HA -0.042 4.287 4.340 -0.018 0.000 0.208 161 L C 3.001 179.610 176.870 -0.436 0.000 1.096 161 L CA 0.728 55.352 54.840 -0.359 0.000 0.779 161 L CB -0.553 41.336 42.059 -0.284 0.000 0.922 161 L HN 0.406 nan 8.230 nan 0.000 0.443 162 A N 0.461 122.940 122.820 -0.568 0.000 1.978 162 A HA -0.161 4.148 4.320 -0.018 0.000 0.220 162 A C 2.125 179.494 177.584 -0.358 0.000 1.170 162 A CA 2.007 53.680 52.037 -0.606 0.000 0.636 162 A CB -0.710 17.778 19.000 -0.853 0.000 0.810 162 A HN 0.353 nan 8.150 nan 0.000 0.448 163 V N -3.725 116.042 119.914 -0.245 0.000 3.649 163 V HA 0.138 4.248 4.120 -0.018 0.000 0.275 163 V C 1.703 177.713 176.094 -0.140 0.000 1.281 163 V CA 1.163 63.362 62.300 -0.167 0.000 1.143 163 V CB -0.419 31.339 31.823 -0.108 0.000 0.892 163 V HN 0.400 nan 8.190 nan 0.000 0.441 164 K N 1.225 121.531 120.400 -0.156 0.000 2.032 164 K HA -0.062 4.247 4.320 -0.018 0.000 0.209 164 K C -0.021 176.550 176.600 -0.049 0.000 1.048 164 K CA 2.199 58.424 56.287 -0.102 0.000 0.927 164 K CB -1.217 31.227 32.500 -0.095 0.000 0.712 164 K HN 0.476 nan 8.250 nan 0.000 0.441 165 P HA -0.173 nan 4.420 nan 0.000 0.218 165 P C 1.306 178.592 177.300 -0.024 0.000 1.148 165 P CA 1.548 64.653 63.100 0.009 0.000 0.822 165 P CB -0.044 31.679 31.700 0.038 0.000 0.784 166 S N -1.257 114.411 115.700 -0.055 0.000 2.419 166 S HA -0.043 4.416 4.470 -0.018 0.000 0.233 166 S C 1.945 176.512 174.600 -0.055 0.000 1.016 166 S CA 1.379 59.542 58.200 -0.061 0.000 0.974 166 S CB -1.623 61.523 63.200 -0.089 0.000 0.786 166 S HN 0.324 nan 8.310 nan 0.000 0.492 167 G N 0.555 109.321 108.800 -0.056 0.000 2.179 167 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.260 167 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.260 167 G C -0.007 174.857 174.900 -0.060 0.000 0.977 167 G CA 0.419 45.488 45.100 -0.051 0.000 0.641 167 G HN 0.596 nan 8.290 nan 0.000 0.533 168 L N 1.929 123.107 121.223 -0.075 0.000 2.375 168 L HA 0.544 4.874 4.340 -0.018 0.000 0.271 168 L C 1.529 178.350 176.870 -0.083 0.000 1.107 168 L CA -0.159 54.630 54.840 -0.086 0.000 0.806 168 L CB 1.321 43.312 42.059 -0.114 0.000 1.146 168 L HN 0.419 nan 8.230 nan 0.000 0.447 169 S N 1.184 116.841 115.700 -0.071 0.000 2.576 169 S HA -0.027 4.432 4.470 -0.018 0.000 0.272 169 S C 0.934 175.502 174.600 -0.053 0.000 1.352 169 S CA -0.318 57.854 58.200 -0.047 0.000 1.021 169 S CB 0.367 63.545 63.200 -0.037 0.000 0.887 169 S HN 0.552 nan 8.310 nan 0.000 0.542 170 F N 1.439 121.295 119.950 -0.156 0.000 2.091 170 F HA -0.139 4.378 4.527 -0.018 0.000 0.299 170 F C 2.490 178.175 175.800 -0.191 0.000 1.103 170 F CA 2.353 60.245 58.000 -0.180 0.000 1.228 170 F CB -0.445 38.447 39.000 -0.179 0.000 0.984 170 F HN 0.950 nan 8.300 nan 0.000 0.477 171 E N -0.450 119.711 120.200 -0.066 0.000 2.077 171 E HA -0.328 4.011 4.350 -0.018 0.000 0.193 171 E C 2.215 178.667 176.600 -0.246 0.000 0.989 171 E CA 1.402 57.708 56.400 -0.158 0.000 0.800 171 E CB -0.258 29.426 29.700 -0.026 0.000 0.746 171 E HN 0.440 nan 8.360 nan 0.000 0.452 172 Q N 0.448 120.140 119.800 -0.181 0.000 2.079 172 Q HA -0.090 4.240 4.340 -0.018 0.000 0.200 172 Q C 1.827 177.682 176.000 -0.241 0.000 0.974 172 Q CA 1.958 57.659 55.803 -0.170 0.000 0.840 172 Q CB -0.459 28.212 28.738 -0.113 0.000 0.898 172 Q HN 0.340 nan 8.270 nan 0.000 0.430 173 A N -0.100 122.541 122.820 -0.297 0.000 1.902 173 A HA -0.185 4.124 4.320 -0.018 0.000 0.217 173 A C 2.081 179.386 177.584 -0.465 0.000 1.181 173 A CA 1.849 53.683 52.037 -0.338 0.000 0.623 173 A CB -0.656 18.138 19.000 -0.344 0.000 0.818 173 A HN 0.507 nan 8.150 nan 0.000 0.443 174 M N -0.060 119.124 119.600 -0.693 0.000 2.067 174 M HA -0.201 4.268 4.480 -0.018 0.000 0.260 174 M C 2.171 177.905 176.300 -0.945 0.000 1.069 174 M CA 2.059 56.800 55.300 -0.931 0.000 1.117 174 M CB -0.709 31.165 32.600 -1.212 0.000 1.334 174 M HN 0.536 nan 8.290 nan 0.000 0.407 175 Q N -1.376 118.022 119.800 -0.671 0.000 2.045 175 Q HA -0.190 4.139 4.340 -0.018 0.000 0.206 175 Q C 1.952 177.824 176.000 -0.214 0.000 0.991 175 Q CA 2.368 57.973 55.803 -0.330 0.000 0.851 175 Q CB -0.564 28.096 28.738 -0.131 0.000 0.911 175 Q HN 0.538 nan 8.270 nan 0.000 0.418 176 T N 0.161 114.590 114.554 -0.208 0.000 2.857 176 T HA -0.038 4.301 4.350 -0.018 0.000 0.266 176 T C 1.606 176.230 174.700 -0.126 0.000 1.048 176 T CA 1.014 63.032 62.100 -0.138 0.000 1.139 176 T CB 0.020 68.813 68.868 -0.125 0.000 0.874 176 T HN 0.200 nan 8.240 nan 0.000 0.455 177 R N -0.430 119.965 120.500 -0.175 0.000 2.282 177 R HA 0.294 4.623 4.340 -0.018 0.000 0.195 177 R C 1.486 177.733 176.300 -0.088 0.000 0.909 177 R CA 0.209 56.234 56.100 -0.124 0.000 1.039 177 R CB 0.532 30.746 30.300 -0.144 0.000 1.015 177 R HN 0.210 nan 8.270 nan 0.000 0.513 178 V N -0.899 118.927 119.914 -0.147 0.000 3.134 178 V HA 0.031 4.140 4.120 -0.018 0.000 0.222 178 V C 1.395 177.552 176.094 0.105 0.000 1.247 178 V CA 0.452 62.737 62.300 -0.024 0.000 1.281 178 V CB -0.324 31.452 31.823 -0.078 0.000 1.169 178 V HN -0.030 nan 8.190 nan 0.000 0.512 179 F N 1.506 121.370 119.950 -0.143 0.000 2.075 179 F HA -0.149 4.367 4.527 -0.018 0.000 0.297 179 F C 2.618 178.331 175.800 -0.146 0.000 1.113 179 F CA 1.546 59.425 58.000 -0.201 0.000 1.218 179 F CB -1.236 37.561 39.000 -0.339 0.000 0.984 179 F HN 0.199 nan 8.300 nan 0.000 0.472 180 Q N -0.155 119.687 119.800 0.070 0.000 2.020 180 Q HA -0.170 4.159 4.340 -0.018 0.000 0.202 180 Q C -0.292 175.716 176.000 0.012 0.000 0.982 180 Q CA 1.991 57.797 55.803 0.004 0.000 0.838 180 Q CB -1.557 27.166 28.738 -0.024 0.000 0.899 180 Q HN 0.260 nan 8.270 nan 0.000 0.423 181 P HA -0.148 nan 4.420 nan 0.000 0.219 181 P C 0.625 177.955 177.300 0.050 0.000 1.146 181 P CA 1.228 64.345 63.100 0.029 0.000 0.808 181 P CB 0.047 31.766 31.700 0.031 0.000 0.779 182 L N -1.287 119.989 121.223 0.087 0.000 2.592 182 L HA 0.162 4.492 4.340 -0.018 0.000 0.227 182 L C 0.447 177.362 176.870 0.074 0.000 1.127 182 L CA 0.033 54.942 54.840 0.115 0.000 0.884 182 L CB -0.502 41.697 42.059 0.233 0.000 1.065 182 L HN -0.058 nan 8.230 nan 0.000 0.457 183 K N 0.831 121.248 120.400 0.029 0.000 3.071 183 K HA -0.174 4.135 4.320 -0.018 0.000 0.265 183 K C -0.226 176.348 176.600 -0.043 0.000 1.060 183 K CA 0.546 56.827 56.287 -0.010 0.000 0.767 183 K CB -1.974 30.528 32.500 0.003 0.000 1.241 183 K HN 0.367 nan 8.250 nan 0.000 0.486 184 L N 1.419 122.592 121.223 -0.084 0.000 2.389 184 L HA 0.151 4.480 4.340 -0.018 0.000 0.265 184 L C 1.019 177.632 176.870 -0.428 0.000 1.167 184 L CA -0.399 54.308 54.840 -0.222 0.000 1.045 184 L CB 0.094 41.992 42.059 -0.268 0.000 1.351 184 L HN 0.122 nan 8.230 nan 0.000 0.419 185 N N 0.071 118.550 118.700 -0.368 0.000 2.336 185 N HA 0.019 4.748 4.740 -0.018 0.000 0.189 185 N C 0.256 175.178 175.510 -0.980 0.000 1.113 185 N CA 0.381 53.095 53.050 -0.560 0.000 0.858 185 N CB 0.340 38.608 38.487 -0.365 0.000 0.970 185 N HN 0.570 nan 8.380 nan 0.000 0.471 186 H N -1.262 117.434 119.070 -0.623 0.000 2.651 186 H HA 0.305 4.850 4.556 -0.018 0.000 0.241 186 H C -0.685 174.081 175.328 -0.937 0.000 1.225 186 H CA -0.104 55.607 56.048 -0.561 0.000 0.942 186 H CB 0.562 30.233 29.762 -0.151 0.000 1.996 186 H HN -0.184 nan 8.280 nan 0.000 0.600 187 T N 0.405 114.041 114.554 -1.530 0.000 2.841 187 T HA 0.366 4.706 4.350 -0.018 0.000 0.285 187 T C -1.158 172.538 174.700 -1.673 0.000 0.991 187 T CA -0.616 60.624 62.100 -1.434 0.000 0.966 187 T CB 1.135 69.103 68.868 -1.500 0.000 0.962 187 T HN 0.269 nan 8.240 nan 0.000 0.438 188 W N 2.033 123.002 121.300 -0.551 0.000 3.138 188 W HA 0.552 5.202 4.660 -0.017 0.000 0.331 188 W C 0.501 176.889 176.519 -0.217 0.000 1.166 188 W CA -0.866 56.296 57.345 -0.304 0.000 1.212 188 W CB 1.010 30.295 29.460 -0.292 0.000 1.399 188 W HN 0.487 nan 8.180 nan 0.000 0.514 189 I N 1.476 122.143 120.570 0.162 0.000 2.400 189 I HA -0.043 4.116 4.170 -0.018 0.000 0.248 189 I C 0.115 176.235 176.117 0.005 0.000 1.109 189 I CA 0.809 62.146 61.300 0.062 0.000 1.425 189 I CB -0.090 37.960 38.000 0.083 0.000 1.094 189 I HN 0.355 nan 8.210 nan 0.000 0.425 190 N N 0.027 118.740 118.700 0.022 0.000 2.417 190 N HA 0.314 5.043 4.740 -0.018 0.000 0.274 190 N C -0.948 174.454 175.510 -0.179 0.000 0.987 190 N CA -0.382 52.623 53.050 -0.074 0.000 0.912 190 N CB 2.305 40.755 38.487 -0.061 0.000 1.177 190 N HN -0.210 nan 8.380 nan 0.000 0.490 191 V N 3.842 123.565 119.914 -0.318 0.000 2.479 191 V HA 0.178 4.288 4.120 -0.018 0.000 0.281 191 V C -1.779 173.988 176.094 -0.546 0.000 1.031 191 V CA -1.119 60.839 62.300 -0.569 0.000 1.038 191 V CB 0.156 31.601 31.823 -0.630 0.000 0.981 191 V HN 0.604 nan 8.190 nan 0.000 0.478 192 P HA 0.230 nan 4.420 nan 0.000 0.272 192 P C -2.099 174.972 177.300 -0.382 0.000 1.223 192 P CA -1.562 61.207 63.100 -0.552 0.000 0.784 192 P CB 0.148 31.422 31.700 -0.710 0.000 0.923 193 P HA -0.232 nan 4.420 nan 0.000 0.217 193 P C 1.180 178.393 177.300 -0.145 0.000 1.148 193 P CA 1.897 64.906 63.100 -0.152 0.000 0.828 193 P CB -0.335 31.302 31.700 -0.106 0.000 0.783 194 A N -0.225 122.489 122.820 -0.176 0.000 2.070 194 A HA -0.168 4.141 4.320 -0.018 0.000 0.220 194 A C 1.805 179.315 177.584 -0.123 0.000 1.159 194 A CA 1.447 53.406 52.037 -0.130 0.000 0.656 194 A CB -0.634 18.290 19.000 -0.126 0.000 0.800 194 A HN 0.128 nan 8.150 nan 0.000 0.453 195 E N -0.512 119.560 120.200 -0.213 0.000 2.498 195 E HA 0.038 4.378 4.350 -0.018 0.000 0.203 195 E C 1.166 177.696 176.600 -0.117 0.000 1.013 195 E CA 0.059 56.357 56.400 -0.168 0.000 0.927 195 E CB -0.077 29.425 29.700 -0.330 0.000 1.012 195 E HN 0.735 nan 8.360 nan 0.000 0.482 196 E N 1.649 121.786 120.200 -0.105 0.000 2.118 196 E HA -0.213 4.127 4.350 -0.018 0.000 0.195 196 E C 1.912 178.526 176.600 0.023 0.000 0.992 196 E CA 1.332 57.716 56.400 -0.026 0.000 0.804 196 E CB -0.152 29.535 29.700 -0.021 0.000 0.741 196 E HN 0.284 nan 8.360 nan 0.000 0.458 197 K N 0.564 120.974 120.400 0.016 0.000 2.173 197 K HA -0.206 4.104 4.320 -0.018 0.000 0.207 197 K C 1.223 177.852 176.600 0.048 0.000 1.046 197 K CA 2.028 58.338 56.287 0.038 0.000 0.929 197 K CB -0.293 32.224 32.500 0.028 0.000 0.720 197 K HN 0.058 nan 8.250 nan 0.000 0.453 198 N N -0.736 117.989 118.700 0.042 0.000 2.299 198 N HA 0.003 4.732 4.740 -0.018 0.000 0.187 198 N C -0.708 174.847 175.510 0.074 0.000 1.099 198 N CA -0.342 52.736 53.050 0.046 0.000 0.867 198 N CB 0.222 38.731 38.487 0.038 0.000 0.974 198 N HN 0.222 nan 8.380 nan 0.000 0.477 199 Y N 2.275 122.509 120.300 -0.110 0.000 2.584 199 Y HA 0.271 4.813 4.550 -0.014 0.000 0.351 199 Y C 0.407 176.227 175.900 -0.133 0.000 1.030 199 Y CA -1.397 56.599 58.100 -0.173 0.000 1.332 199 Y CB 0.124 38.411 38.460 -0.289 0.000 1.148 199 Y HN 0.002 nan 8.280 nan 0.000 0.528 200 A N 6.144 129.031 122.820 0.110 0.000 2.507 200 A HA -0.045 4.265 4.320 -0.018 0.000 0.235 200 A C -0.909 176.706 177.584 0.051 0.000 1.070 200 A CA -0.104 51.975 52.037 0.070 0.000 0.768 200 A CB 0.262 19.253 19.000 -0.014 0.000 1.011 200 A HN 0.936 nan 8.150 nan 0.000 0.502 201 W N 0.403 121.716 121.300 0.022 0.000 2.313 201 W HA 0.486 5.144 4.660 -0.004 0.000 0.328 201 W C 0.899 177.135 176.519 -0.472 0.000 1.197 201 W CA 0.529 57.692 57.345 -0.304 0.000 1.235 201 W CB 1.131 30.264 29.460 -0.546 0.000 1.158 201 W HN 0.935 nan 8.180 nan 0.000 0.578 202 G N 1.081 109.717 108.800 -0.273 0.000 2.451 202 G HA2 0.499 4.448 3.960 -0.018 0.000 0.303 202 G HA3 0.499 4.448 3.960 -0.018 0.000 0.303 202 G C -2.155 172.347 174.900 -0.664 0.000 1.166 202 G CA -0.499 44.179 45.100 -0.703 0.000 0.884 202 G HN 0.425 nan 8.290 nan 0.000 0.514 203 Y N -0.166 120.060 120.300 -0.124 0.000 2.326 203 Y HA 0.530 5.068 4.550 -0.021 0.000 0.329 203 Y C 0.454 176.350 175.900 -0.006 0.000 0.973 203 Y CA -0.776 57.299 58.100 -0.042 0.000 1.162 203 Y CB 2.173 40.610 38.460 -0.038 0.000 1.147 203 Y HN 0.454 nan 8.280 nan 0.000 0.456 204 R N 3.009 123.570 120.500 0.102 0.000 2.483 204 R HA 0.257 4.586 4.340 -0.018 0.000 0.303 204 R C -0.696 175.647 176.300 0.072 0.000 0.987 204 R CA -0.384 55.767 56.100 0.084 0.000 0.881 204 R CB 0.783 31.121 30.300 0.062 0.000 1.177 204 R HN 0.767 nan 8.270 nan 0.000 0.451 205 E N 2.638 122.879 120.200 0.068 0.000 2.360 205 E HA -0.242 4.097 4.350 -0.018 0.000 0.238 205 E C 0.571 177.200 176.600 0.048 0.000 1.186 205 E CA 1.346 57.775 56.400 0.047 0.000 0.719 205 E CB -1.424 28.295 29.700 0.032 0.000 1.236 205 E HN 1.185 nan 8.360 nan 0.000 0.386 206 G N -0.602 108.244 108.800 0.077 0.000 2.212 206 G HA2 -0.370 3.580 3.960 -0.018 0.000 0.266 206 G HA3 -0.370 3.580 3.960 -0.018 0.000 0.266 206 G C 0.262 175.240 174.900 0.131 0.000 0.978 206 G CA 0.941 46.088 45.100 0.078 0.000 0.632 206 G HN 0.300 nan 8.290 nan 0.000 0.537 207 K N 0.751 121.211 120.400 0.099 0.000 2.159 207 K HA 0.673 4.983 4.320 -0.018 0.000 0.266 207 K C 0.437 176.990 176.600 -0.078 0.000 0.975 207 K CA -0.029 56.269 56.287 0.019 0.000 0.865 207 K CB 1.824 34.305 32.500 -0.031 0.000 1.087 207 K HN 0.450 nan 8.250 nan 0.000 0.446 208 A N 2.393 125.048 122.820 -0.276 0.000 2.454 208 A HA 0.353 4.662 4.320 -0.018 0.000 0.260 208 A C 0.010 177.372 177.584 -0.369 0.000 1.106 208 A CA -0.348 51.294 52.037 -0.657 0.000 0.780 208 A CB -0.181 18.206 19.000 -1.022 0.000 1.044 208 A HN 0.530 nan 8.150 nan 0.000 0.498 209 V N 1.061 120.898 119.914 -0.128 0.000 2.971 209 V HA 0.675 4.784 4.120 -0.018 0.000 0.309 209 V C -0.749 175.464 176.094 0.199 0.000 1.130 209 V CA -0.836 61.514 62.300 0.083 0.000 0.964 209 V CB 1.195 33.053 31.823 0.058 0.000 1.029 209 V HN 0.961 nan 8.190 nan 0.000 0.427 210 H N 0.914 120.143 119.070 0.265 0.000 2.621 210 H HA 0.687 5.234 4.556 -0.015 0.000 0.360 210 H C -0.366 175.064 175.328 0.171 0.000 1.163 210 H CA -0.977 55.155 56.048 0.139 0.000 1.194 210 H CB 2.278 31.986 29.762 -0.090 0.000 1.649 210 H HN 0.796 nan 8.280 nan 0.000 0.532 211 V N 2.411 122.521 119.914 0.327 0.000 2.694 211 V HA -0.033 4.077 4.120 -0.018 0.000 0.306 211 V C -0.099 176.120 176.094 0.208 0.000 1.054 211 V CA 0.408 62.853 62.300 0.241 0.000 1.161 211 V CB 0.660 32.629 31.823 0.242 0.000 0.916 211 V HN 0.754 nan 8.190 nan 0.000 0.490 212 S N 7.394 123.198 115.700 0.174 0.000 2.601 212 S HA 0.443 4.903 4.470 -0.018 0.000 0.271 212 S C -2.233 172.458 174.600 0.152 0.000 1.305 212 S CA -0.641 57.645 58.200 0.143 0.000 1.022 212 S CB 1.054 64.318 63.200 0.107 0.000 0.940 212 S HN 0.830 nan 8.310 nan 0.000 0.525 213 P HA 0.419 nan 4.420 nan 0.000 0.269 213 P C -0.237 177.117 177.300 0.090 0.000 1.209 213 P CA -0.068 63.080 63.100 0.080 0.000 0.776 213 P CB 0.425 32.152 31.700 0.044 0.000 0.876 214 G N 0.137 108.982 108.800 0.075 0.000 2.698 214 G HA2 0.556 4.505 3.960 -0.018 0.000 0.293 214 G HA3 0.556 4.505 3.960 -0.018 0.000 0.293 214 G C -1.364 173.534 174.900 -0.003 0.000 1.437 214 G CA -0.532 44.613 45.100 0.075 0.000 0.852 214 G HN 0.541 nan 8.290 nan 0.000 0.499 215 A N 0.533 123.339 122.820 -0.023 0.000 2.511 215 A HA 0.530 4.839 4.320 -0.018 0.000 0.242 215 A C 1.406 178.940 177.584 -0.082 0.000 1.069 215 A CA 0.544 52.548 52.037 -0.055 0.000 0.763 215 A CB -0.403 18.562 19.000 -0.057 0.000 1.001 215 A HN 1.759 nan 8.150 nan 0.000 0.498 216 L N 0.381 121.523 121.223 -0.135 0.000 4.179 216 L HA -0.324 4.005 4.340 -0.018 0.000 0.418 216 L C 1.235 177.883 176.870 -0.371 0.000 1.168 216 L CA 0.669 55.379 54.840 -0.217 0.000 0.972 216 L CB -1.854 40.138 42.059 -0.111 0.000 2.005 216 L HN 1.009 nan 8.230 nan 0.000 0.935 217 D N 0.377 120.513 120.400 -0.441 0.000 2.117 217 D HA -0.158 4.472 4.640 -0.018 0.000 0.197 217 D C 1.957 177.828 176.300 -0.715 0.000 0.987 217 D CA 1.538 55.001 54.000 -0.896 0.000 0.829 217 D CB -0.104 40.347 40.800 -0.581 0.000 0.961 217 D HN 0.454 nan 8.370 nan 0.000 0.460 218 A N 0.661 123.235 122.820 -0.410 0.000 1.902 218 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 218 A C 2.108 179.512 177.584 -0.299 0.000 1.181 218 A CA 1.863 53.754 52.037 -0.244 0.000 0.623 218 A CB -0.648 18.296 19.000 -0.093 0.000 0.818 218 A HN 0.220 nan 8.150 nan 0.000 0.443 219 E N -0.493 119.332 120.200 -0.626 0.000 2.216 219 E HA 0.148 4.487 4.350 -0.018 0.000 0.192 219 E C 1.926 178.378 176.600 -0.247 0.000 0.988 219 E CA 1.170 57.138 56.400 -0.719 0.000 0.834 219 E CB -0.178 29.002 29.700 -0.866 0.000 0.772 219 E HN 0.596 nan 8.360 nan 0.000 0.479 220 A N -0.428 122.245 122.820 -0.244 0.000 2.055 220 A HA 0.111 4.420 4.320 -0.018 0.000 0.205 220 A C 0.801 178.452 177.584 0.111 0.000 1.235 220 A CA 0.489 52.505 52.037 -0.035 0.000 0.822 220 A CB 0.051 19.084 19.000 0.054 0.000 0.903 220 A HN 0.390 nan 8.150 nan 0.000 0.473 221 Y N -4.073 116.243 120.300 0.027 0.000 2.998 221 Y HA 0.492 5.031 4.550 -0.019 0.000 0.264 221 Y C 0.860 176.783 175.900 0.039 0.000 1.092 221 Y CA -0.383 57.748 58.100 0.053 0.000 1.247 221 Y CB -0.361 38.133 38.460 0.057 0.000 1.283 221 Y HN 0.001 nan 8.280 nan 0.000 0.605 222 G N 0.622 109.382 108.800 -0.066 0.000 3.126 222 G HA2 0.348 4.297 3.960 -0.018 0.000 0.224 222 G HA3 0.348 4.297 3.960 -0.018 0.000 0.224 222 G C -0.273 174.609 174.900 -0.030 0.000 1.142 222 G CA 0.063 45.123 45.100 -0.068 0.000 0.759 222 G HN 0.111 nan 8.290 nan 0.000 0.550 223 V N 0.773 120.680 119.914 -0.013 0.000 2.546 223 V HA 0.395 4.504 4.120 -0.018 0.000 0.284 223 V C -0.266 175.753 176.094 -0.125 0.000 1.050 223 V CA -0.392 61.852 62.300 -0.093 0.000 0.981 223 V CB 1.425 33.139 31.823 -0.182 0.000 0.990 223 V HN 0.154 nan 8.190 nan 0.000 0.474 224 K N 2.511 122.796 120.400 -0.192 0.000 2.259 224 K HA 0.783 5.093 4.320 -0.018 0.000 0.252 224 K C -0.520 175.960 176.600 -0.199 0.000 0.936 224 K CA -0.191 55.973 56.287 -0.204 0.000 0.810 224 K CB 1.994 34.276 32.500 -0.365 0.000 1.143 224 K HN 0.678 nan 8.250 nan 0.000 0.427 225 S N 0.100 115.746 115.700 -0.090 0.000 2.625 225 S HA 0.576 5.035 4.470 -0.018 0.000 0.271 225 S C -1.140 173.514 174.600 0.091 0.000 1.161 225 S CA -0.759 57.383 58.200 -0.096 0.000 0.820 225 S CB 1.039 64.155 63.200 -0.140 0.000 1.137 225 S HN 0.685 nan 8.310 nan 0.000 0.470 226 T N 0.385 114.978 114.554 0.064 0.000 2.902 226 T HA 0.482 4.822 4.350 -0.018 0.000 0.280 226 T C 1.315 176.098 174.700 0.139 0.000 0.992 226 T CA -0.521 61.661 62.100 0.137 0.000 1.015 226 T CB 0.693 69.575 68.868 0.023 0.000 1.044 226 T HN 0.432 nan 8.240 nan 0.000 0.520 227 I N 0.805 121.468 120.570 0.155 0.000 2.361 227 I HA -0.065 4.094 4.170 -0.018 0.000 0.251 227 I C 2.349 178.541 176.117 0.126 0.000 1.133 227 I CA 1.477 62.869 61.300 0.153 0.000 1.413 227 I CB -0.632 37.472 38.000 0.173 0.000 1.073 227 I HN 0.833 nan 8.210 nan 0.000 0.424 228 E N -0.054 120.094 120.200 -0.086 0.000 2.047 228 E HA -0.229 4.110 4.350 -0.018 0.000 0.191 228 E C 1.744 178.397 176.600 0.088 0.000 0.987 228 E CA 1.495 57.841 56.400 -0.089 0.000 0.799 228 E CB -0.173 29.366 29.700 -0.269 0.000 0.752 228 E HN 0.472 nan 8.360 nan 0.000 0.449 229 D N 0.056 120.483 120.400 0.045 0.000 2.144 229 D HA -0.121 4.508 4.640 -0.018 0.000 0.199 229 D C 1.851 178.250 176.300 0.165 0.000 0.984 229 D CA 0.912 54.944 54.000 0.053 0.000 0.834 229 D CB -0.006 40.748 40.800 -0.076 0.000 0.955 229 D HN 0.075 nan 8.370 nan 0.000 0.465 230 M N 0.329 120.045 119.600 0.193 0.000 2.159 230 M HA -0.020 4.449 4.480 -0.018 0.000 0.263 230 M C 2.266 178.745 176.300 0.298 0.000 1.063 230 M CA 0.770 56.249 55.300 0.298 0.000 1.110 230 M CB -1.147 31.612 32.600 0.264 0.000 1.374 230 M HN -0.018 nan 8.290 nan 0.000 0.411 231 A N 0.018 122.993 122.820 0.258 0.000 1.902 231 A HA -0.202 4.107 4.320 -0.018 0.000 0.217 231 A C 2.385 180.048 177.584 0.131 0.000 1.181 231 A CA 1.982 54.136 52.037 0.195 0.000 0.623 231 A CB -0.726 18.431 19.000 0.261 0.000 0.818 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 R N -1.333 119.265 120.500 0.165 0.000 2.081 232 R HA -0.183 4.147 4.340 -0.018 0.000 0.235 232 R C 2.156 178.562 176.300 0.178 0.000 1.131 232 R CA 1.662 57.839 56.100 0.130 0.000 0.960 232 R CB -0.428 29.951 30.300 0.131 0.000 0.856 232 R HN 0.821 nan 8.270 nan 0.000 0.436 233 W N 0.427 121.750 121.300 0.038 0.000 2.318 233 W HA -0.248 4.402 4.660 -0.017 0.000 0.313 233 W C 1.497 177.960 176.519 -0.093 0.000 1.221 233 W CA 1.442 58.804 57.345 0.028 0.000 1.266 233 W CB -0.136 29.385 29.460 0.102 0.000 1.150 233 W HN 0.005 nan 8.180 nan 0.000 0.496 234 V N 1.289 121.131 119.914 -0.120 0.000 2.343 234 V HA -0.355 3.754 4.120 -0.018 0.000 0.247 234 V C 2.393 178.152 176.094 -0.558 0.000 1.051 234 V CA 2.334 64.354 62.300 -0.467 0.000 1.036 234 V CB -1.124 30.559 31.823 -0.235 0.000 0.654 234 V HN 0.269 nan 8.190 nan 0.000 0.451 235 Q N -0.070 119.556 119.800 -0.291 0.000 2.077 235 Q HA -0.213 4.117 4.340 -0.018 0.000 0.206 235 Q C 2.491 178.312 176.000 -0.299 0.000 0.989 235 Q CA 2.126 57.776 55.803 -0.255 0.000 0.853 235 Q CB -0.351 28.309 28.738 -0.131 0.000 0.907 235 Q HN 0.619 nan 8.270 nan 0.000 0.418 236 S N 0.953 116.494 115.700 -0.264 0.000 2.368 236 S HA -0.116 4.343 4.470 -0.018 0.000 0.225 236 S C 1.557 175.907 174.600 -0.416 0.000 1.030 236 S CA 1.100 59.150 58.200 -0.250 0.000 0.999 236 S CB -0.243 62.884 63.200 -0.122 0.000 0.844 236 S HN 0.374 nan 8.310 nan 0.000 0.459 237 N N 1.059 119.337 118.700 -0.704 0.000 2.354 237 N HA 0.105 4.834 4.740 -0.018 0.000 0.179 237 N C 1.598 176.629 175.510 -0.799 0.000 1.021 237 N CA 0.564 53.101 53.050 -0.856 0.000 0.887 237 N CB -0.159 37.549 38.487 -1.297 0.000 0.974 237 N HN 0.338 nan 8.380 nan 0.000 0.437 238 L N 0.486 121.236 121.223 -0.789 0.000 2.109 238 L HA -0.028 4.301 4.340 -0.018 0.000 0.207 238 L C 0.733 177.439 176.870 -0.273 0.000 1.086 238 L CA 1.126 55.680 54.840 -0.478 0.000 0.760 238 L CB 0.110 41.926 42.059 -0.405 0.000 0.910 238 L HN -0.075 nan 8.230 nan 0.000 0.437 239 K N -0.778 119.468 120.400 -0.257 0.000 2.954 239 K HA 0.190 4.500 4.320 -0.018 0.000 0.171 239 K C -1.889 174.622 176.600 -0.147 0.000 1.079 239 K CA -1.158 55.028 56.287 -0.170 0.000 0.908 239 K CB 1.258 33.672 32.500 -0.143 0.000 1.142 239 K HN -0.109 nan 8.250 nan 0.000 0.613 240 P HA -0.129 nan 4.420 nan 0.000 0.218 240 P C 0.916 178.173 177.300 -0.072 0.000 1.149 240 P CA 0.662 63.695 63.100 -0.112 0.000 0.817 240 P CB 0.324 31.964 31.700 -0.101 0.000 0.785 241 L N -0.042 121.141 121.223 -0.068 0.000 2.622 241 L HA -0.039 4.291 4.340 -0.018 0.000 0.233 241 L C 1.259 178.101 176.870 -0.046 0.000 1.156 241 L CA 1.581 56.392 54.840 -0.050 0.000 0.866 241 L CB -1.213 40.818 42.059 -0.047 0.000 0.980 241 L HN -0.131 nan 8.230 nan 0.000 0.448 242 D N -1.159 119.208 120.400 -0.055 0.000 2.349 242 D HA 0.185 4.814 4.640 -0.018 0.000 0.214 242 D C 0.743 177.021 176.300 -0.037 0.000 1.063 242 D CA 0.220 54.192 54.000 -0.047 0.000 0.847 242 D CB 0.409 41.175 40.800 -0.057 0.000 0.933 242 D HN 0.195 nan 8.370 nan 0.000 0.513 243 I N 1.491 122.041 120.570 -0.034 0.000 2.474 243 I HA 0.033 4.192 4.170 -0.018 0.000 0.287 243 I C 1.428 177.539 176.117 -0.011 0.000 1.048 243 I CA -0.353 60.937 61.300 -0.017 0.000 1.383 243 I CB 0.990 38.985 38.000 -0.009 0.000 1.412 243 I HN -0.219 nan 8.210 nan 0.000 0.531 244 N N 3.614 122.311 118.700 -0.006 0.000 2.300 244 N HA -0.071 4.658 4.740 -0.018 0.000 0.179 244 N C 0.056 175.564 175.510 -0.003 0.000 1.016 244 N CA 0.784 53.831 53.050 -0.006 0.000 0.876 244 N CB 0.023 38.507 38.487 -0.006 0.000 0.979 244 N HN 0.550 nan 8.380 nan 0.000 0.432 245 E N 1.945 122.147 120.200 0.003 0.000 2.220 245 E HA 0.002 4.341 4.350 -0.018 0.000 0.272 245 E C 1.291 177.894 176.600 0.005 0.000 1.099 245 E CA -0.148 56.255 56.400 0.004 0.000 0.907 245 E CB 0.696 30.401 29.700 0.008 0.000 1.022 245 E HN 0.213 nan 8.360 nan 0.000 0.428 246 K N 2.100 122.501 120.400 0.002 0.000 2.032 246 K HA -0.193 4.116 4.320 -0.018 0.000 0.209 246 K C 1.535 178.140 176.600 0.008 0.000 1.048 246 K CA 1.974 58.262 56.287 0.002 0.000 0.927 246 K CB -0.834 31.666 32.500 0.000 0.000 0.712 246 K HN 0.538 nan 8.250 nan 0.000 0.441 247 T N -0.113 114.446 114.554 0.009 0.000 2.867 247 T HA -0.074 4.265 4.350 -0.018 0.000 0.268 247 T C 1.989 176.705 174.700 0.026 0.000 1.057 247 T CA 0.738 62.847 62.100 0.015 0.000 1.136 247 T CB -0.226 68.647 68.868 0.008 0.000 0.874 247 T HN 0.102 nan 8.240 nan 0.000 0.466 248 L N 1.196 122.435 121.223 0.027 0.000 2.072 248 L HA 0.108 4.437 4.340 -0.018 0.000 0.205 248 L C 2.803 179.700 176.870 0.045 0.000 1.079 248 L CA 1.740 56.608 54.840 0.048 0.000 0.752 248 L CB -1.075 41.015 42.059 0.053 0.000 0.906 248 L HN 0.386 nan 8.230 nan 0.000 0.436 249 Q N -1.201 118.613 119.800 0.023 0.000 2.061 249 Q HA -0.269 4.060 4.340 -0.018 0.000 0.204 249 Q C 2.200 178.208 176.000 0.013 0.000 0.984 249 Q CA 1.936 57.744 55.803 0.007 0.000 0.846 249 Q CB -0.154 28.582 28.738 -0.004 0.000 0.902 249 Q HN 0.568 nan 8.270 nan 0.000 0.421 250 Q N -0.664 119.149 119.800 0.022 0.000 2.079 250 Q HA -0.103 4.226 4.340 -0.018 0.000 0.200 250 Q C 2.026 178.058 176.000 0.054 0.000 0.974 250 Q CA 1.430 57.251 55.803 0.029 0.000 0.840 250 Q CB -0.370 28.385 28.738 0.029 0.000 0.898 250 Q HN 0.580 nan 8.270 nan 0.000 0.430 251 G N 1.050 109.890 108.800 0.067 0.000 2.440 251 G HA2 -0.248 3.702 3.960 -0.018 0.000 0.218 251 G HA3 -0.248 3.702 3.960 -0.018 0.000 0.218 251 G C 1.550 176.526 174.900 0.127 0.000 1.154 251 G CA 0.817 45.979 45.100 0.103 0.000 0.767 251 G HN 0.312 nan 8.290 nan 0.000 0.552 252 I N 0.269 120.896 120.570 0.095 0.000 2.163 252 I HA -0.259 3.901 4.170 -0.018 0.000 0.243 252 I C 3.067 179.221 176.117 0.062 0.000 1.085 252 I CA 1.481 62.823 61.300 0.070 0.000 1.347 252 I CB -0.348 37.636 38.000 -0.027 0.000 1.044 252 I HN 0.232 nan 8.210 nan 0.000 0.408 253 Q N 0.426 120.246 119.800 0.033 0.000 2.096 253 Q HA -0.193 4.136 4.340 -0.018 0.000 0.204 253 Q C 2.375 178.411 176.000 0.059 0.000 0.982 253 Q CA 1.458 57.273 55.803 0.019 0.000 0.850 253 Q CB -0.207 28.531 28.738 0.000 0.000 0.901 253 Q HN 0.534 nan 8.270 nan 0.000 0.422 254 L N -0.073 121.210 121.223 0.100 0.000 2.131 254 L HA -0.143 4.186 4.340 -0.018 0.000 0.210 254 L C 2.390 179.416 176.870 0.259 0.000 1.092 254 L CA 0.822 55.760 54.840 0.164 0.000 0.759 254 L CB -0.532 41.632 42.059 0.175 0.000 0.903 254 L HN 0.210 nan 8.230 nan 0.000 0.435 255 A N -0.766 122.206 122.820 0.253 0.000 2.066 255 A HA -0.144 4.166 4.320 -0.018 0.000 0.218 255 A C 2.035 179.852 177.584 0.389 0.000 1.157 255 A CA 0.947 53.191 52.037 0.344 0.000 0.670 255 A CB -0.206 19.026 19.000 0.387 0.000 0.804 255 A HN 0.474 nan 8.150 nan 0.000 0.453 256 Q N 0.126 120.068 119.800 0.236 0.000 2.280 256 Q HA 0.189 4.518 4.340 -0.018 0.000 0.201 256 Q C -0.158 175.865 176.000 0.039 0.000 0.890 256 Q CA -0.315 55.558 55.803 0.117 0.000 0.947 256 Q CB 0.368 29.090 28.738 -0.027 0.000 1.081 256 Q HN 0.480 nan 8.270 nan 0.000 0.502 257 S N 0.934 116.649 115.700 0.026 0.000 2.585 257 S HA 0.243 4.702 4.470 -0.018 0.000 0.273 257 S C 0.040 174.461 174.600 -0.298 0.000 1.339 257 S CA -0.265 57.800 58.200 -0.225 0.000 1.028 257 S CB 0.598 63.536 63.200 -0.435 0.000 0.906 257 S HN 0.231 nan 8.310 nan 0.000 0.528 258 R N 1.483 121.767 120.500 -0.359 0.000 2.198 258 R HA 0.262 4.591 4.340 -0.018 0.000 0.339 258 R C -0.387 175.725 176.300 -0.314 0.000 1.020 258 R CA -0.140 55.848 56.100 -0.187 0.000 0.864 258 R CB 0.364 30.535 30.300 -0.216 0.000 1.105 258 R HN 0.677 nan 8.270 nan 0.000 0.463 259 Y N 0.632 120.934 120.300 0.002 0.000 2.479 259 Y HA 0.159 4.698 4.550 -0.018 0.000 0.283 259 Y C 0.078 175.629 175.900 -0.580 0.000 1.109 259 Y CA 0.292 58.215 58.100 -0.294 0.000 1.239 259 Y CB 0.554 38.873 38.460 -0.236 0.000 1.108 259 Y HN 0.463 nan 8.280 nan 0.000 0.548 260 W N -0.256 121.222 121.300 0.296 0.000 3.167 260 W HA 0.535 5.184 4.660 -0.018 0.000 0.324 260 W C -0.975 175.663 176.519 0.199 0.000 1.230 260 W CA -0.995 56.481 57.345 0.218 0.000 1.184 260 W CB 1.121 30.697 29.460 0.192 0.000 1.414 260 W HN -0.456 nan 8.180 nan 0.000 0.551 261 Q N 1.283 121.283 119.800 0.334 0.000 2.340 261 Q HA 0.697 5.026 4.340 -0.018 0.000 0.268 261 Q C -1.181 174.843 176.000 0.039 0.000 1.031 261 Q CA -0.400 55.427 55.803 0.040 0.000 0.804 261 Q CB 1.982 30.681 28.738 -0.066 0.000 1.286 261 Q HN 0.466 nan 8.270 nan 0.000 0.448 262 T N 3.007 117.539 114.554 -0.038 0.000 2.864 262 T HA 0.601 4.940 4.350 -0.018 0.000 0.299 262 T C 0.243 174.894 174.700 -0.082 0.000 1.011 262 T CA 0.112 62.194 62.100 -0.030 0.000 0.975 262 T CB 1.165 70.036 68.868 0.006 0.000 0.962 262 T HN 1.025 nan 8.240 nan 0.000 0.448 263 G N 3.823 112.574 108.800 -0.083 0.000 2.561 263 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.289 263 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.289 263 G C 0.293 175.109 174.900 -0.141 0.000 1.169 263 G CA 0.370 45.418 45.100 -0.087 0.000 0.980 263 G HN 0.638 nan 8.290 nan 0.000 0.550 264 D N 1.048 121.374 120.400 -0.123 0.000 2.339 264 D HA 0.145 4.774 4.640 -0.018 0.000 0.217 264 D C 1.174 177.357 176.300 -0.195 0.000 1.050 264 D CA 0.300 54.217 54.000 -0.137 0.000 0.856 264 D CB 0.184 40.947 40.800 -0.062 0.000 0.922 264 D HN 0.346 nan 8.370 nan 0.000 0.518 265 M N 0.769 120.244 119.600 -0.208 0.000 2.363 265 M HA 0.267 4.737 4.480 -0.018 0.000 0.343 265 M C -1.593 174.560 176.300 -0.244 0.000 1.165 265 M CA -0.462 54.786 55.300 -0.088 0.000 1.046 265 M CB 1.322 33.962 32.600 0.065 0.000 1.648 265 M HN -0.218 nan 8.290 nan 0.000 0.452 266 Y N 1.831 122.244 120.300 0.188 0.000 2.393 266 Y HA 0.400 4.939 4.550 -0.018 0.000 0.341 266 Y C -0.260 175.805 175.900 0.275 0.000 0.988 266 Y CA -0.670 57.554 58.100 0.207 0.000 1.078 266 Y CB 1.618 40.165 38.460 0.145 0.000 1.203 266 Y HN 0.586 nan 8.280 nan 0.000 0.453 267 Q N 1.831 121.920 119.800 0.481 0.000 2.303 267 Q HA 0.560 4.889 4.340 -0.018 0.000 0.257 267 Q C -0.026 176.282 176.000 0.513 0.000 0.941 267 Q CA -0.244 55.848 55.803 0.480 0.000 0.931 267 Q CB 1.210 30.251 28.738 0.504 0.000 1.215 267 Q HN 0.888 nan 8.270 nan 0.000 0.437 268 G N 2.767 111.841 108.800 0.456 0.000 2.641 268 G HA2 0.478 4.428 3.960 -0.018 0.000 0.239 268 G HA3 0.478 4.428 3.960 -0.018 0.000 0.239 268 G C -0.898 174.181 174.900 0.299 0.000 1.402 268 G CA -0.852 44.540 45.100 0.488 0.000 1.046 268 G HN 0.612 nan 8.290 nan 0.000 0.565 269 L N 1.040 122.407 121.223 0.240 0.000 2.270 269 L HA 0.465 4.795 4.340 -0.018 0.000 0.286 269 L C 1.393 178.311 176.870 0.080 0.000 1.059 269 L CA 0.354 55.202 54.840 0.013 0.000 0.839 269 L CB 0.422 42.460 42.059 -0.035 0.000 1.221 269 L HN 1.028 nan 8.230 nan 0.000 0.431 270 G N 2.034 110.848 108.800 0.024 0.000 4.039 270 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.220 270 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.220 270 G C 0.038 174.975 174.900 0.062 0.000 1.391 270 G CA -0.141 44.963 45.100 0.006 0.000 0.920 270 G HN 0.527 nan 8.290 nan 0.000 0.599 271 W N 2.376 123.796 121.300 0.200 0.000 2.148 271 W HA 0.551 5.201 4.660 -0.017 0.000 0.347 271 W C 0.836 177.494 176.519 0.231 0.000 1.288 271 W CA -0.058 57.400 57.345 0.189 0.000 1.252 271 W CB 0.364 29.909 29.460 0.142 0.000 1.156 271 W HN 0.352 nan 8.180 nan 0.000 0.580 272 E N 1.527 122.069 120.200 0.571 0.000 2.256 272 E HA 0.583 4.922 4.350 -0.018 0.000 0.267 272 E C -0.917 175.985 176.600 0.503 0.000 0.892 272 E CA -1.173 55.531 56.400 0.507 0.000 0.775 272 E CB 1.871 31.857 29.700 0.477 0.000 1.207 272 E HN 0.172 nan 8.360 nan 0.000 0.420 273 M N 1.884 121.730 119.600 0.411 0.000 2.501 273 M HA 0.465 4.934 4.480 -0.018 0.000 0.293 273 M C -1.593 174.934 176.300 0.378 0.000 1.192 273 M CA -0.374 55.107 55.300 0.302 0.000 0.886 273 M CB 1.779 34.489 32.600 0.184 0.000 1.710 273 M HN 0.308 nan 8.290 nan 0.000 0.457 274 L N 0.617 122.029 121.223 0.316 0.000 2.371 274 L HA 0.555 4.885 4.340 -0.018 0.000 0.262 274 L C -0.708 176.345 176.870 0.306 0.000 1.006 274 L CA -0.729 54.311 54.840 0.332 0.000 0.818 274 L CB 1.711 43.878 42.059 0.181 0.000 1.354 274 L HN 0.546 nan 8.230 nan 0.000 0.415 275 D N 1.077 121.654 120.400 0.295 0.000 2.493 275 D HA -0.069 4.561 4.640 -0.018 0.000 0.240 275 D C -0.827 175.624 176.300 0.251 0.000 1.142 275 D CA 0.349 54.476 54.000 0.212 0.000 0.872 275 D CB 0.965 41.860 40.800 0.159 0.000 1.173 275 D HN 0.372 nan 8.370 nan 0.000 0.467 276 W N 4.785 126.137 121.300 0.087 0.000 2.417 276 W HA 0.273 4.922 4.660 -0.018 0.000 0.317 276 W C -2.342 174.222 176.519 0.074 0.000 1.121 276 W CA -1.781 55.630 57.345 0.109 0.000 1.208 276 W CB 1.269 30.808 29.460 0.132 0.000 1.253 276 W HN 0.242 nan 8.180 nan 0.000 0.533 277 P HA 0.359 nan 4.420 nan 0.000 0.279 277 P C -1.450 175.537 177.300 -0.521 0.000 1.252 277 P CA -0.275 62.058 63.100 -1.278 0.000 0.811 277 P CB 2.544 33.584 31.700 -1.100 0.000 1.035 278 V N 1.177 120.813 119.914 -0.464 0.000 3.012 278 V HA 0.354 4.463 4.120 -0.018 0.000 0.307 278 V C -1.006 174.929 176.094 -0.266 0.000 1.166 278 V CA -0.966 61.196 62.300 -0.230 0.000 0.974 278 V CB 2.068 33.827 31.823 -0.107 0.000 1.040 278 V HN 0.816 nan 8.190 nan 0.000 0.428 279 N N 6.711 125.218 118.700 -0.323 0.000 2.529 279 N HA 0.484 5.213 4.740 -0.018 0.000 0.278 279 N C -2.002 173.140 175.510 -0.613 0.000 1.146 279 N CA -1.314 51.432 53.050 -0.507 0.000 0.980 279 N CB 1.313 39.574 38.487 -0.377 0.000 1.124 279 N HN 0.426 nan 8.380 nan 0.000 0.458 280 P HA -0.177 nan 4.420 nan 0.000 0.219 280 P C -0.034 177.028 177.300 -0.396 0.000 1.146 280 P CA 1.267 63.947 63.100 -0.700 0.000 0.808 280 P CB 0.110 31.336 31.700 -0.790 0.000 0.779 281 D N -0.309 119.876 120.400 -0.358 0.000 2.133 281 D HA -0.158 4.472 4.640 -0.018 0.000 0.195 281 D C 2.216 178.405 176.300 -0.185 0.000 0.997 281 D CA 1.593 55.456 54.000 -0.228 0.000 0.840 281 D CB -0.779 39.899 40.800 -0.204 0.000 0.947 281 D HN 0.123 nan 8.370 nan 0.000 0.452 282 S N -0.814 114.760 115.700 -0.211 0.000 2.387 282 S HA -0.045 4.414 4.470 -0.018 0.000 0.226 282 S C 1.864 176.382 174.600 -0.137 0.000 1.026 282 S CA 0.456 58.561 58.200 -0.159 0.000 0.972 282 S CB -0.196 62.908 63.200 -0.160 0.000 0.814 282 S HN 0.180 nan 8.310 nan 0.000 0.477 283 I N 1.083 121.533 120.570 -0.201 0.000 2.133 283 I HA -0.171 3.988 4.170 -0.018 0.000 0.238 283 I C 2.137 178.257 176.117 0.005 0.000 1.074 283 I CA 1.197 62.411 61.300 -0.144 0.000 1.342 283 I CB -0.577 37.242 38.000 -0.302 0.000 1.053 283 I HN 0.274 nan 8.210 nan 0.000 0.404 284 I N 1.461 122.003 120.570 -0.047 0.000 2.074 284 I HA -0.448 3.711 4.170 -0.018 0.000 0.238 284 I C 2.613 178.718 176.117 -0.020 0.000 1.037 284 I CA 2.357 63.639 61.300 -0.030 0.000 1.301 284 I CB -0.814 37.142 38.000 -0.074 0.000 1.016 284 I HN 0.469 nan 8.210 nan 0.000 0.400 285 N N 1.377 120.050 118.700 -0.045 0.000 2.166 285 N HA -0.137 4.592 4.740 -0.018 0.000 0.186 285 N C 1.585 177.084 175.510 -0.019 0.000 1.019 285 N CA 1.720 54.747 53.050 -0.039 0.000 0.856 285 N CB -0.291 38.162 38.487 -0.056 0.000 0.993 285 N HN 0.396 nan 8.380 nan 0.000 0.426 286 G N 0.277 109.076 108.800 -0.003 0.000 3.474 286 G HA2 0.275 4.224 3.960 -0.018 0.000 0.269 286 G HA3 0.275 4.224 3.960 -0.018 0.000 0.269 286 G C -0.128 174.833 174.900 0.101 0.000 1.339 286 G CA 0.262 45.381 45.100 0.032 0.000 1.258 286 G HN 0.577 nan 8.290 nan 0.000 0.560 291 I N 1.584 122.147 120.570 -0.011 0.000 2.330 291 I HA 0.221 4.380 4.170 -0.018 0.000 0.289 291 I C 1.448 177.570 176.117 0.009 0.000 1.001 291 I CA 0.031 61.331 61.300 -0.001 0.000 1.193 291 I CB 1.067 39.064 38.000 -0.005 0.000 1.345 291 I HN 0.069 nan 8.210 nan 0.000 0.461 292 A N 7.105 129.938 122.820 0.022 0.000 1.933 292 A HA -0.011 4.299 4.320 -0.018 0.000 0.218 292 A C 0.891 178.507 177.584 0.054 0.000 1.175 292 A CA 1.207 53.266 52.037 0.036 0.000 0.628 292 A CB 0.161 19.181 19.000 0.034 0.000 0.814 292 A HN 0.677 nan 8.150 nan 0.000 0.444 293 L N -1.873 119.383 121.223 0.055 0.000 2.516 293 L HA 0.661 4.990 4.340 -0.018 0.000 0.267 293 L C -1.365 175.548 176.870 0.071 0.000 0.957 293 L CA -0.626 54.261 54.840 0.079 0.000 0.860 293 L CB 1.959 44.072 42.059 0.088 0.000 1.265 293 L HN 0.080 nan 8.230 nan 0.000 0.403 294 A N 4.451 127.315 122.820 0.073 0.000 2.466 294 A HA 0.814 5.123 4.320 -0.018 0.000 0.291 294 A C -0.348 177.275 177.584 0.065 0.000 1.234 294 A CA -0.105 51.962 52.037 0.049 0.000 0.752 294 A CB 1.187 20.194 19.000 0.012 0.000 1.153 294 A HN 0.930 nan 8.150 nan 0.000 0.458 295 A N 3.156 126.025 122.820 0.081 0.000 2.320 295 A HA 0.707 5.016 4.320 -0.018 0.000 0.287 295 A C 0.286 177.817 177.584 -0.089 0.000 1.181 295 A CA -0.303 51.759 52.037 0.041 0.000 0.831 295 A CB 0.251 19.340 19.000 0.149 0.000 1.102 295 A HN 0.773 nan 8.150 nan 0.000 0.513 296 R N 3.046 123.459 120.500 -0.145 0.000 2.513 296 R HA 0.420 4.749 4.340 -0.018 0.000 0.301 296 R C -3.016 173.162 176.300 -0.204 0.000 0.968 296 R CA -1.826 54.192 56.100 -0.136 0.000 0.872 296 R CB 2.014 32.276 30.300 -0.064 0.000 1.177 296 R HN 0.419 nan 8.270 nan 0.000 0.444 297 P HA -0.020 nan 4.420 nan 0.000 0.268 297 P C -0.636 176.608 177.300 -0.092 0.000 1.205 297 P CA -0.309 62.681 63.100 -0.184 0.000 0.771 297 P CB 0.702 32.322 31.700 -0.133 0.000 0.858 298 V N -0.065 119.812 119.914 -0.062 0.000 2.715 298 V HA 0.586 4.695 4.120 -0.018 0.000 0.310 298 V C -0.318 175.896 176.094 0.200 0.000 1.054 298 V CA -1.098 61.247 62.300 0.075 0.000 0.928 298 V CB 2.021 33.878 31.823 0.057 0.000 1.007 298 V HN 0.366 nan 8.190 nan 0.000 0.437 299 K N 2.982 123.538 120.400 0.260 0.000 2.213 299 K HA 0.774 5.083 4.320 -0.018 0.000 0.270 299 K C 0.060 176.878 176.600 0.362 0.000 1.002 299 K CA -0.312 56.128 56.287 0.255 0.000 0.868 299 K CB 1.560 34.145 32.500 0.141 0.000 1.093 299 K HN 1.196 nan 8.250 nan 0.000 0.454 300 A N 5.163 128.164 122.820 0.302 0.000 2.477 300 A HA 0.245 4.554 4.320 -0.018 0.000 0.246 300 A C -0.033 177.494 177.584 -0.096 0.000 1.078 300 A CA -0.354 51.636 52.037 -0.079 0.000 0.770 300 A CB 0.048 18.967 19.000 -0.135 0.000 1.011 300 A HN 0.667 nan 8.150 nan 0.000 0.494 301 I N 3.196 123.636 120.570 -0.217 0.000 2.291 301 I HA 0.222 4.381 4.170 -0.018 0.000 0.290 301 I C 0.033 176.047 176.117 -0.172 0.000 1.050 301 I CA 0.371 61.597 61.300 -0.123 0.000 1.245 301 I CB 0.234 38.177 38.000 -0.094 0.000 1.405 301 I HN 0.514 nan 8.210 nan 0.000 0.478 302 T N 7.671 122.162 114.554 -0.105 0.000 2.893 302 T HA 0.462 4.801 4.350 -0.018 0.000 0.324 302 T C -1.700 172.962 174.700 -0.063 0.000 1.082 302 T CA -0.910 61.137 62.100 -0.089 0.000 0.983 302 T CB 1.254 70.088 68.868 -0.055 0.000 1.005 302 T HN 0.438 nan 8.240 nan 0.000 0.475 303 P HA 0.542 nan 4.420 nan 0.000 0.281 303 P C -3.047 174.165 177.300 -0.147 0.000 1.281 303 P CA -2.228 60.815 63.100 -0.096 0.000 0.811 303 P CB -0.006 31.653 31.700 -0.068 0.000 1.154 304 P HA 0.044 nan 4.420 nan 0.000 0.265 304 P C -0.319 176.812 177.300 -0.281 0.000 1.187 304 P CA 0.492 63.384 63.100 -0.348 0.000 0.766 304 P CB -0.122 31.207 31.700 -0.617 0.000 0.820 305 T N 5.659 120.045 114.554 -0.279 0.000 2.814 305 T HA 0.224 4.563 4.350 -0.018 0.000 0.297 305 T C -2.114 172.445 174.700 -0.236 0.000 0.956 305 T CA -1.093 60.871 62.100 -0.225 0.000 1.123 305 T CB -0.258 68.471 68.868 -0.232 0.000 0.902 305 T HN 0.271 nan 8.240 nan 0.000 0.528 306 P HA 0.172 nan 4.420 nan 0.000 0.268 306 P C -0.351 176.871 177.300 -0.131 0.000 1.208 306 P CA -0.446 62.571 63.100 -0.137 0.000 0.777 306 P CB 0.271 31.914 31.700 -0.095 0.000 0.875 307 A N 2.603 125.361 122.820 -0.104 0.000 2.589 307 A HA -0.009 4.300 4.320 -0.018 0.000 0.259 307 A C 0.234 177.758 177.584 -0.100 0.000 1.000 307 A CA 0.324 52.303 52.037 -0.096 0.000 0.847 307 A CB -0.972 17.984 19.000 -0.073 0.000 0.885 307 A HN 0.369 nan 8.150 nan 0.000 0.508 308 V N 6.165 126.010 119.914 -0.115 0.000 2.408 308 V HA 0.107 4.216 4.120 -0.018 0.000 0.267 308 V C 1.637 177.685 176.094 -0.077 0.000 1.047 308 V CA -0.193 62.048 62.300 -0.098 0.000 0.937 308 V CB 0.788 32.539 31.823 -0.121 0.000 0.999 308 V HN 1.056 nan 8.190 nan 0.000 0.472 309 R N 3.616 124.080 120.500 -0.059 0.000 2.105 309 R HA -0.097 4.233 4.340 -0.018 0.000 0.239 309 R C 1.426 177.707 176.300 -0.031 0.000 1.135 309 R CA 1.434 57.503 56.100 -0.053 0.000 0.967 309 R CB -0.086 30.187 30.300 -0.045 0.000 0.861 309 R HN 0.772 nan 8.270 nan 0.000 0.442 310 A N 1.361 124.189 122.820 0.013 0.000 3.051 310 A HA 0.200 4.509 4.320 -0.018 0.000 0.257 310 A C -0.533 177.137 177.584 0.144 0.000 1.785 310 A CA 0.155 52.255 52.037 0.106 0.000 1.420 310 A CB 0.017 19.091 19.000 0.124 0.000 1.063 310 A HN 0.048 nan 8.150 nan 0.000 0.630 311 S N 0.160 115.905 115.700 0.074 0.000 2.548 311 S HA 0.487 4.946 4.470 -0.018 0.000 0.286 311 S C -0.900 173.736 174.600 0.060 0.000 1.098 311 S CA -0.588 57.664 58.200 0.088 0.000 0.930 311 S CB 1.153 64.322 63.200 -0.052 0.000 1.070 311 S HN 0.660 nan 8.310 nan 0.000 0.480 312 W N 4.159 125.457 121.300 -0.004 0.000 2.342 312 W HA 0.523 5.172 4.660 -0.018 0.000 0.310 312 W C -1.730 174.622 176.519 -0.279 0.000 1.128 312 W CA -0.466 56.800 57.345 -0.132 0.000 1.322 312 W CB 0.451 29.959 29.460 0.080 0.000 1.251 312 W HN 0.331 nan 8.180 nan 0.000 0.439 313 V N 7.558 127.011 119.914 -0.767 0.000 2.398 313 V HA 0.407 4.516 4.120 -0.018 0.000 0.286 313 V C -0.048 175.620 176.094 -0.709 0.000 1.026 313 V CA -0.389 61.423 62.300 -0.813 0.000 0.868 313 V CB 1.249 32.092 31.823 -1.633 0.000 0.982 313 V HN 0.649 nan 8.190 nan 0.000 0.443 314 H N 2.470 121.452 119.070 -0.147 0.000 2.981 314 H HA 0.904 5.449 4.556 -0.017 0.000 0.327 314 H C -1.291 174.269 175.328 0.386 0.000 1.342 314 H CA -1.263 54.815 56.048 0.051 0.000 1.123 314 H CB 2.266 32.070 29.762 0.069 0.000 1.851 314 H HN 0.448 nan 8.280 nan 0.000 0.531 315 K N 1.256 121.719 120.400 0.105 0.000 2.561 315 K HA 0.266 4.576 4.320 -0.018 0.000 0.254 315 K C -1.292 175.340 176.600 0.053 0.000 0.942 315 K CA -0.099 56.199 56.287 0.018 0.000 0.818 315 K CB 2.133 34.639 32.500 0.010 0.000 1.306 315 K HN 0.922 nan 8.250 nan 0.000 0.435 316 T N -0.158 114.476 114.554 0.133 0.000 2.918 316 T HA 0.853 5.192 4.350 -0.018 0.000 0.283 316 T C 0.289 175.095 174.700 0.177 0.000 1.001 316 T CA -0.510 61.744 62.100 0.258 0.000 1.041 316 T CB 1.577 70.540 68.868 0.157 0.000 1.028 316 T HN 0.623 nan 8.240 nan 0.000 0.511 317 G N -0.541 108.369 108.800 0.184 0.000 2.719 317 G HA2 0.725 4.674 3.960 -0.018 0.000 0.298 317 G HA3 0.725 4.674 3.960 -0.018 0.000 0.298 317 G C -1.459 173.542 174.900 0.168 0.000 1.411 317 G CA -0.644 44.565 45.100 0.183 0.000 0.991 317 G HN 1.116 nan 8.290 nan 0.000 0.509 318 A N 0.968 123.887 122.820 0.164 0.000 2.520 318 A HA 0.964 5.273 4.320 -0.018 0.000 0.298 318 A C 0.062 177.741 177.584 0.158 0.000 1.051 318 A CA -0.002 52.132 52.037 0.161 0.000 0.690 318 A CB 1.745 20.806 19.000 0.102 0.000 1.281 318 A HN 1.705 nan 8.150 nan 0.000 0.402 319 T N -1.602 113.084 114.554 0.219 0.000 2.807 319 T HA 0.634 4.974 4.350 -0.018 0.000 0.277 319 T C 1.394 176.209 174.700 0.192 0.000 1.006 319 T CA 0.121 62.330 62.100 0.181 0.000 1.006 319 T CB 0.956 69.975 68.868 0.252 0.000 1.274 319 T HN 1.450 nan 8.240 nan 0.000 0.569 320 G N -0.166 108.730 108.800 0.160 0.000 2.469 320 G HA2 0.064 4.013 3.960 -0.018 0.000 0.219 320 G HA3 0.064 4.013 3.960 -0.018 0.000 0.219 320 G C 1.204 176.203 174.900 0.164 0.000 1.150 320 G CA 0.753 45.934 45.100 0.135 0.000 0.763 320 G HN 1.159 nan 8.290 nan 0.000 0.561 321 G N -1.554 107.396 108.800 0.250 0.000 3.192 321 G HA2 0.476 4.426 3.960 -0.018 0.000 0.239 321 G HA3 0.476 4.426 3.960 -0.018 0.000 0.239 321 G C -0.338 174.594 174.900 0.053 0.000 1.084 321 G CA -0.452 44.730 45.100 0.136 0.000 0.784 321 G HN 0.213 nan 8.290 nan 0.000 0.540 322 F N -0.568 119.516 119.950 0.224 0.000 2.599 322 F HA 0.690 5.206 4.527 -0.019 0.000 0.311 322 F C 0.273 176.211 175.800 0.229 0.000 1.076 322 F CA -1.022 57.148 58.000 0.284 0.000 0.937 322 F CB 2.487 41.678 39.000 0.319 0.000 1.282 322 F HN 0.013 nan 8.300 nan 0.000 0.460 323 G N 0.746 109.812 108.800 0.443 0.000 2.707 323 G HA2 0.571 4.520 3.960 -0.018 0.000 0.299 323 G HA3 0.571 4.520 3.960 -0.018 0.000 0.299 323 G C -1.557 173.507 174.900 0.273 0.000 1.442 323 G CA -0.730 44.516 45.100 0.243 0.000 1.009 323 G HN 0.730 nan 8.290 nan 0.000 0.515 324 S N 0.763 116.600 115.700 0.228 0.000 2.599 324 S HA 0.858 5.317 4.470 -0.018 0.000 0.294 324 S C -1.449 173.335 174.600 0.306 0.000 1.094 324 S CA -0.998 57.354 58.200 0.253 0.000 0.931 324 S CB 2.436 65.780 63.200 0.240 0.000 1.093 324 S HN 0.993 nan 8.310 nan 0.000 0.488 325 Y N -0.009 120.387 120.300 0.161 0.000 2.519 325 Y HA 0.618 5.157 4.550 -0.018 0.000 0.336 325 Y C -1.946 174.091 175.900 0.229 0.000 1.089 325 Y CA -0.816 57.393 58.100 0.182 0.000 1.025 325 Y CB 1.671 40.240 38.460 0.182 0.000 1.318 325 Y HN 0.776 nan 8.280 nan 0.000 0.452 326 V N 4.251 123.970 119.914 -0.324 0.000 2.686 326 V HA 0.967 5.077 4.120 -0.018 0.000 0.306 326 V C -0.931 174.942 176.094 -0.367 0.000 1.065 326 V CA -0.306 61.924 62.300 -0.116 0.000 0.894 326 V CB 1.519 33.498 31.823 0.259 0.000 1.004 326 V HN 0.997 nan 8.190 nan 0.000 0.424 327 A N 4.637 127.278 122.820 -0.298 0.000 2.520 327 A HA 1.033 5.343 4.320 -0.018 0.000 0.298 327 A C -1.299 176.009 177.584 -0.461 0.000 1.051 327 A CA -0.518 51.186 52.037 -0.556 0.000 0.690 327 A CB 1.807 20.353 19.000 -0.756 0.000 1.281 327 A HN 1.439 nan 8.150 nan 0.000 0.402 328 F N -0.722 118.768 119.950 -0.766 0.000 2.668 328 F HA 0.843 5.359 4.527 -0.018 0.000 0.309 328 F C -1.327 174.078 175.800 -0.658 0.000 1.117 328 F CA -1.231 56.386 58.000 -0.639 0.000 0.951 328 F CB 1.401 40.098 39.000 -0.505 0.000 1.323 328 F HN 0.288 nan 8.300 nan 0.000 0.451 329 I N 2.420 122.759 120.570 -0.385 0.000 2.495 329 I HA 0.319 4.479 4.170 -0.018 0.000 0.277 329 I C -2.146 173.832 176.117 -0.232 0.000 1.045 329 I CA -1.835 59.199 61.300 -0.444 0.000 1.135 329 I CB 1.768 39.330 38.000 -0.729 0.000 1.241 329 I HN 0.383 nan 8.210 nan 0.000 0.469 330 P HA -0.234 nan 4.420 nan 0.000 0.216 330 P C 1.347 178.582 177.300 -0.108 0.000 1.150 330 P CA 1.386 64.441 63.100 -0.075 0.000 0.843 330 P CB 0.164 31.832 31.700 -0.053 0.000 0.787 331 E N -0.263 119.870 120.200 -0.111 0.000 2.204 331 E HA -0.161 4.178 4.350 -0.018 0.000 0.194 331 E C 1.194 177.739 176.600 -0.092 0.000 0.989 331 E CA 0.983 57.338 56.400 -0.074 0.000 0.824 331 E CB -0.485 29.208 29.700 -0.012 0.000 0.756 331 E HN 0.080 nan 8.360 nan 0.000 0.477 332 K N 0.726 121.034 120.400 -0.154 0.000 2.358 332 K HA 0.078 4.388 4.320 -0.018 0.000 0.197 332 K C -0.288 176.212 176.600 -0.167 0.000 1.025 332 K CA 0.309 56.504 56.287 -0.154 0.000 1.104 332 K CB 0.336 32.715 32.500 -0.202 0.000 0.855 332 K HN 0.257 nan 8.250 nan 0.000 0.531 333 E N 0.751 120.856 120.200 -0.159 0.000 2.360 333 E HA -0.239 4.100 4.350 -0.018 0.000 0.238 333 E C -0.614 175.891 176.600 -0.158 0.000 1.186 333 E CA 0.248 56.552 56.400 -0.160 0.000 0.719 333 E CB -1.579 28.022 29.700 -0.165 0.000 1.236 333 E HN 0.022 nan 8.360 nan 0.000 0.386 334 L N -0.176 120.955 121.223 -0.154 0.000 2.386 334 L HA 0.811 5.141 4.340 -0.018 0.000 0.271 334 L C 0.198 176.997 176.870 -0.119 0.000 0.993 334 L CA 0.193 54.962 54.840 -0.117 0.000 0.819 334 L CB 2.142 44.114 42.059 -0.146 0.000 1.294 334 L HN 0.119 nan 8.230 nan 0.000 0.414 335 G N 3.737 112.497 108.800 -0.066 0.000 2.608 335 G HA2 0.642 4.592 3.960 -0.018 0.000 0.291 335 G HA3 0.642 4.592 3.960 -0.018 0.000 0.291 335 G C -2.203 172.694 174.900 -0.006 0.000 1.425 335 G CA -0.422 44.641 45.100 -0.063 0.000 0.787 335 G HN 0.767 nan 8.290 nan 0.000 0.484 336 I N -0.468 120.108 120.570 0.011 0.000 2.841 336 I HA 0.658 4.818 4.170 -0.018 0.000 0.298 336 I C -1.427 174.762 176.117 0.120 0.000 1.304 336 I CA -0.971 60.381 61.300 0.088 0.000 1.019 336 I CB 2.335 40.407 38.000 0.120 0.000 1.282 336 I HN 0.412 nan 8.210 nan 0.000 0.432 337 V N 6.967 126.986 119.914 0.175 0.000 2.638 337 V HA 0.542 4.652 4.120 -0.018 0.000 0.306 337 V C -0.574 175.655 176.094 0.225 0.000 1.052 337 V CA -0.446 61.974 62.300 0.200 0.000 0.885 337 V CB 1.830 33.780 31.823 0.211 0.000 0.999 337 V HN 0.639 nan 8.190 nan 0.000 0.424 338 M N 6.102 125.847 119.600 0.241 0.000 2.142 338 M HA 0.623 5.093 4.480 -0.018 0.000 0.299 338 M C -1.331 175.069 176.300 0.167 0.000 0.960 338 M CA -0.160 55.277 55.300 0.229 0.000 0.920 338 M CB 1.985 34.763 32.600 0.296 0.000 1.541 338 M HN 0.379 nan 8.290 nan 0.000 0.429 339 L N 2.890 124.107 121.223 -0.009 0.000 2.356 339 L HA 0.989 5.318 4.340 -0.018 0.000 0.277 339 L C -0.456 176.231 176.870 -0.306 0.000 0.996 339 L CA -0.718 53.971 54.840 -0.250 0.000 0.822 339 L CB 1.804 43.402 42.059 -0.769 0.000 1.256 339 L HN 0.820 nan 8.230 nan 0.000 0.413 340 A N 1.991 124.900 122.820 0.147 0.000 2.475 340 A HA 0.606 4.915 4.320 -0.018 0.000 0.301 340 A C -0.443 177.485 177.584 0.573 0.000 1.059 340 A CA -0.747 51.516 52.037 0.377 0.000 0.710 340 A CB 1.320 20.560 19.000 0.399 0.000 1.288 340 A HN 0.753 nan 8.150 nan 0.000 0.408 341 N N 1.208 120.173 118.700 0.441 0.000 2.575 341 N HA 0.168 4.897 4.740 -0.018 0.000 0.275 341 N C -0.472 175.038 175.510 -0.001 0.000 1.202 341 N CA -0.099 52.879 53.050 -0.120 0.000 0.945 341 N CB 0.314 38.669 38.487 -0.220 0.000 1.247 341 N HN 0.581 nan 8.380 nan 0.000 0.510 342 K N 0.271 120.771 120.400 0.167 0.000 2.501 342 K HA 0.233 4.542 4.320 -0.018 0.000 0.252 342 K C -1.491 175.299 176.600 0.317 0.000 0.934 342 K CA -0.713 55.697 56.287 0.205 0.000 0.797 342 K CB 1.374 33.992 32.500 0.198 0.000 1.270 342 K HN -0.010 nan 8.250 nan 0.000 0.431 343 N N 3.814 122.656 118.700 0.237 0.000 2.448 343 N HA 0.083 4.812 4.740 -0.018 0.000 0.250 343 N C -1.427 174.194 175.510 0.186 0.000 1.136 343 N CA -0.018 53.146 53.050 0.190 0.000 0.953 343 N CB -0.132 38.441 38.487 0.143 0.000 1.251 343 N HN 0.429 nan 8.380 nan 0.000 0.502 344 Y N 1.600 121.949 120.300 0.083 0.000 2.528 344 Y HA 0.765 5.304 4.550 -0.019 0.000 0.335 344 Y C -2.566 173.358 175.900 0.041 0.000 1.093 344 Y CA -3.337 54.794 58.100 0.053 0.000 1.134 344 Y CB -0.247 38.238 38.460 0.043 0.000 1.253 344 Y HN 0.289 nan 8.280 nan 0.000 0.478 345 P HA 0.014 nan 4.420 nan 0.000 0.262 345 P C 0.112 177.321 177.300 -0.153 0.000 1.182 345 P CA 0.351 63.429 63.100 -0.037 0.000 0.761 345 P CB 0.714 32.434 31.700 0.034 0.000 0.795 346 N N 4.676 123.281 118.700 -0.159 0.000 2.094 346 N HA -0.156 4.573 4.740 -0.018 0.000 0.191 346 N C -0.847 174.576 175.510 -0.144 0.000 1.023 346 N CA 1.890 54.833 53.050 -0.178 0.000 0.857 346 N CB -1.890 36.526 38.487 -0.119 0.000 1.013 346 N HN 0.458 nan 8.380 nan 0.000 0.426 347 P HA -0.074 nan 4.420 nan 0.000 0.216 347 P C 1.051 178.332 177.300 -0.033 0.000 1.150 347 P CA 1.570 64.635 63.100 -0.058 0.000 0.837 347 P CB -0.076 31.601 31.700 -0.038 0.000 0.786 348 A N -0.218 122.611 122.820 0.016 0.000 1.930 348 A HA -0.201 4.108 4.320 -0.018 0.000 0.217 348 A C 2.212 179.869 177.584 0.122 0.000 1.175 348 A CA 1.359 53.455 52.037 0.098 0.000 0.627 348 A CB -0.913 18.214 19.000 0.212 0.000 0.815 348 A HN 0.095 nan 8.150 nan 0.000 0.443 349 R N -0.660 119.859 120.500 0.032 0.000 2.070 349 R HA -0.075 4.255 4.340 -0.018 0.000 0.233 349 R C 2.035 178.223 176.300 -0.187 0.000 1.137 349 R CA 1.524 57.594 56.100 -0.050 0.000 0.945 349 R CB -0.691 29.431 30.300 -0.298 0.000 0.845 349 R HN 0.366 nan 8.270 nan 0.000 0.430 350 V N 1.682 121.410 119.914 -0.310 0.000 2.343 350 V HA -0.252 3.857 4.120 -0.018 0.000 0.247 350 V C 2.114 178.263 176.094 0.093 0.000 1.051 350 V CA 1.964 64.155 62.300 -0.183 0.000 1.036 350 V CB -0.544 31.213 31.823 -0.110 0.000 0.654 350 V HN 0.336 nan 8.190 nan 0.000 0.451 351 D N 0.443 120.877 120.400 0.057 0.000 2.092 351 D HA -0.192 4.437 4.640 -0.018 0.000 0.193 351 D C 2.198 178.623 176.300 0.210 0.000 0.994 351 D CA 1.946 56.017 54.000 0.118 0.000 0.828 351 D CB -0.063 40.773 40.800 0.059 0.000 0.963 351 D HN 0.374 nan 8.370 nan 0.000 0.450 352 A N 0.916 123.832 122.820 0.160 0.000 1.883 352 A HA -0.059 4.251 4.320 -0.018 0.000 0.217 352 A C 2.457 180.176 177.584 0.225 0.000 1.186 352 A CA 2.817 54.948 52.037 0.157 0.000 0.624 352 A CB -1.034 18.032 19.000 0.110 0.000 0.822 352 A HN 0.335 nan 8.150 nan 0.000 0.444 353 A N -1.799 121.209 122.820 0.313 0.000 1.908 353 A HA -0.192 4.117 4.320 -0.018 0.000 0.218 353 A C 2.014 179.912 177.584 0.524 0.000 1.181 353 A CA 1.629 53.936 52.037 0.450 0.000 0.627 353 A CB -0.911 18.531 19.000 0.738 0.000 0.818 353 A HN 0.846 nan 8.150 nan 0.000 0.445 354 W N 0.565 122.093 121.300 0.380 0.000 2.381 354 W HA -0.167 4.482 4.660 -0.018 0.000 0.301 354 W C 2.366 179.020 176.519 0.225 0.000 1.205 354 W CA 1.869 59.398 57.345 0.307 0.000 1.285 354 W CB -0.050 29.442 29.460 0.053 0.000 1.133 354 W HN 0.324 nan 8.180 nan 0.000 0.521 355 Q N 0.337 120.350 119.800 0.355 0.000 2.096 355 Q HA -0.227 4.102 4.340 -0.018 0.000 0.204 355 Q C 2.211 178.202 176.000 -0.014 0.000 0.982 355 Q CA 2.278 58.175 55.803 0.155 0.000 0.850 355 Q CB -0.962 27.888 28.738 0.188 0.000 0.901 355 Q HN 0.478 nan 8.270 nan 0.000 0.422 356 I N 0.372 120.966 120.570 0.040 0.000 2.163 356 I HA -0.284 3.876 4.170 -0.018 0.000 0.240 356 I C 2.365 178.462 176.117 -0.033 0.000 1.081 356 I CA 0.991 62.291 61.300 0.000 0.000 1.353 356 I CB -0.337 37.680 38.000 0.029 0.000 1.054 356 I HN 0.119 nan 8.210 nan 0.000 0.407 357 L N 0.246 121.467 121.223 -0.004 0.000 2.056 357 L HA -0.219 4.110 4.340 -0.018 0.000 0.207 357 L C 2.436 179.235 176.870 -0.117 0.000 1.078 357 L CA 1.448 56.268 54.840 -0.034 0.000 0.749 357 L CB -0.959 41.111 42.059 0.018 0.000 0.901 357 L HN 0.444 nan 8.230 nan 0.000 0.433 358 N N 0.732 119.227 118.700 -0.341 0.000 2.094 358 N HA -0.221 4.508 4.740 -0.018 0.000 0.191 358 N C 1.819 177.210 175.510 -0.199 0.000 1.023 358 N CA 1.532 54.321 53.050 -0.435 0.000 0.857 358 N CB 0.132 37.841 38.487 -1.297 0.000 1.013 358 N HN 0.325 nan 8.380 nan 0.000 0.426 359 A N 0.901 123.618 122.820 -0.170 0.000 2.015 359 A HA -0.013 4.296 4.320 -0.018 0.000 0.219 359 A C 2.092 179.657 177.584 -0.032 0.000 1.163 359 A CA 0.742 52.732 52.037 -0.078 0.000 0.646 359 A CB -0.284 18.676 19.000 -0.067 0.000 0.806 359 A HN 0.356 nan 8.150 nan 0.000 0.448 360 L N -0.727 120.487 121.223 -0.015 0.000 2.585 360 L HA 0.081 4.411 4.340 -0.018 0.000 0.226 360 L C 0.981 177.930 176.870 0.132 0.000 1.113 360 L CA -0.155 54.722 54.840 0.061 0.000 0.876 360 L CB -0.124 41.980 42.059 0.075 0.000 1.072 360 L HN 0.619 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.846 119.800 0.076 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 361 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 361 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481