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 1ke0_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE 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 0.000 177.469 177.584 -0.191 0.000 1.274 4 A CA 0.000 51.935 52.037 -0.169 0.000 0.836 4 A CB 0.000 18.862 19.000 -0.230 0.000 0.831 5 P HA 0.115 nan 4.420 nan 0.000 0.264 5 P C 0.876 178.085 177.300 -0.152 0.000 1.179 5 P CA 0.110 63.089 63.100 -0.202 0.000 0.763 5 P CB 0.554 32.091 31.700 -0.271 0.000 0.806 6 Q N 2.070 121.822 119.800 -0.079 0.000 2.181 6 Q HA -0.301 4.027 4.340 -0.019 0.000 0.205 6 Q C 1.929 177.895 176.000 -0.056 0.000 0.980 6 Q CA 1.647 57.426 55.803 -0.039 0.000 0.862 6 Q CB -0.035 28.692 28.738 -0.019 0.000 0.905 6 Q HN 0.563 nan 8.270 nan 0.000 0.429 7 Q N 0.297 120.035 119.800 -0.103 0.000 2.020 7 Q HA -0.200 4.128 4.340 -0.019 0.000 0.202 7 Q C 2.007 177.915 176.000 -0.152 0.000 0.982 7 Q CA 1.972 57.704 55.803 -0.118 0.000 0.838 7 Q CB -0.228 28.423 28.738 -0.145 0.000 0.899 7 Q HN 0.552 nan 8.270 nan 0.000 0.423 8 I N 1.446 121.868 120.570 -0.246 0.000 2.127 8 I HA -0.334 3.824 4.170 -0.019 0.000 0.241 8 I C 2.675 178.723 176.117 -0.116 0.000 1.075 8 I CA 1.413 62.570 61.300 -0.239 0.000 1.334 8 I CB -0.800 36.995 38.000 -0.341 0.000 1.040 8 I HN 0.490 nan 8.210 nan 0.000 0.405 9 N N 1.104 119.809 118.700 0.008 0.000 2.094 9 N HA -0.247 4.481 4.740 -0.019 0.000 0.191 9 N C 1.429 177.016 175.510 0.128 0.000 1.023 9 N CA 2.177 55.329 53.050 0.169 0.000 0.857 9 N CB -0.166 38.462 38.487 0.235 0.000 1.013 9 N HN 0.298 nan 8.380 nan 0.000 0.426 10 D N 0.660 121.095 120.400 0.059 0.000 2.084 10 D HA -0.109 4.519 4.640 -0.019 0.000 0.196 10 D C 1.961 178.272 176.300 0.018 0.000 0.985 10 D CA 0.493 54.528 54.000 0.059 0.000 0.826 10 D CB -0.435 40.379 40.800 0.023 0.000 0.978 10 D HN 0.316 nan 8.370 nan 0.000 0.456 11 I N 0.550 121.095 120.570 -0.043 0.000 2.286 11 I HA -0.208 3.951 4.170 -0.019 0.000 0.248 11 I C 2.117 178.177 176.117 -0.095 0.000 1.115 11 I CA 0.931 62.196 61.300 -0.058 0.000 1.392 11 I CB -0.184 37.771 38.000 -0.075 0.000 1.065 11 I HN -0.185 nan 8.210 nan 0.000 0.418 12 V N 0.427 120.217 119.914 -0.206 0.000 2.237 12 V HA -0.355 3.753 4.120 -0.019 0.000 0.245 12 V C 2.408 178.366 176.094 -0.227 0.000 1.046 12 V CA 2.552 64.639 62.300 -0.353 0.000 1.007 12 V CB -1.061 30.210 31.823 -0.919 0.000 0.638 12 V HN 0.505 nan 8.190 nan 0.000 0.445 13 H N -0.494 118.551 119.070 -0.041 0.000 2.387 13 H HA -0.082 4.462 4.556 -0.020 0.000 0.299 13 H C 2.525 177.878 175.328 0.042 0.000 1.090 13 H CA 1.511 57.622 56.048 0.104 0.000 1.332 13 H CB -0.022 29.825 29.762 0.142 0.000 1.386 13 H HN 0.266 nan 8.280 nan 0.000 0.516 14 R N -0.564 120.004 120.500 0.114 0.000 2.148 14 R HA -0.063 4.266 4.340 -0.019 0.000 0.227 14 R C 1.766 178.079 176.300 0.021 0.000 1.103 14 R CA 1.664 57.801 56.100 0.062 0.000 0.983 14 R CB 0.096 30.420 30.300 0.040 0.000 0.874 14 R HN 0.292 nan 8.270 nan 0.000 0.451 15 T N 0.707 115.255 114.554 -0.009 0.000 2.866 15 T HA 0.072 4.410 4.350 -0.019 0.000 0.250 15 T C 1.740 176.388 174.700 -0.086 0.000 1.033 15 T CA 0.501 62.583 62.100 -0.029 0.000 1.145 15 T CB 0.125 68.980 68.868 -0.023 0.000 0.866 15 T HN 0.002 nan 8.240 nan 0.000 0.434 16 I N 1.885 122.355 120.570 -0.168 0.000 2.439 16 I HA -0.077 4.082 4.170 -0.019 0.000 0.251 16 I C 2.537 178.413 176.117 -0.402 0.000 1.139 16 I CA 1.229 62.311 61.300 -0.364 0.000 1.438 16 I CB -1.760 35.819 38.000 -0.702 0.000 1.085 16 I HN 0.244 nan 8.210 nan 0.000 0.427 17 T N 2.763 117.190 114.554 -0.212 0.000 2.708 17 T HA -0.061 4.277 4.350 -0.019 0.000 0.266 17 T C -0.234 174.398 174.700 -0.112 0.000 1.037 17 T CA 1.783 63.808 62.100 -0.125 0.000 1.146 17 T CB -1.086 67.822 68.868 0.067 0.000 0.865 17 T HN 0.298 nan 8.240 nan 0.000 0.435 18 P HA 0.023 nan 4.420 nan 0.000 0.221 18 P C 1.699 178.946 177.300 -0.089 0.000 1.150 18 P CA 0.670 63.735 63.100 -0.057 0.000 0.800 18 P CB -0.103 31.581 31.700 -0.027 0.000 0.787 19 L N 0.003 121.148 121.223 -0.130 0.000 2.027 19 L HA -0.090 4.238 4.340 -0.019 0.000 0.206 19 L C 2.536 179.272 176.870 -0.224 0.000 1.074 19 L CA 1.627 56.372 54.840 -0.158 0.000 0.745 19 L CB -1.278 40.675 42.059 -0.176 0.000 0.898 19 L HN -0.217 nan 8.230 nan 0.000 0.433 20 I N -0.350 120.055 120.570 -0.275 0.000 2.208 20 I HA -0.321 3.837 4.170 -0.019 0.000 0.245 20 I C 2.550 178.575 176.117 -0.154 0.000 1.097 20 I CA 1.841 62.986 61.300 -0.258 0.000 1.363 20 I CB -0.321 37.509 38.000 -0.282 0.000 1.051 20 I HN 0.474 nan 8.210 nan 0.000 0.413 21 E N 0.783 120.917 120.200 -0.110 0.000 2.047 21 E HA -0.284 4.055 4.350 -0.019 0.000 0.191 21 E C 2.371 178.938 176.600 -0.057 0.000 0.987 21 E CA 1.774 58.136 56.400 -0.062 0.000 0.799 21 E CB -0.094 29.584 29.700 -0.036 0.000 0.752 21 E HN 0.500 nan 8.360 nan 0.000 0.449 22 Q N 0.402 120.166 119.800 -0.061 0.000 2.124 22 Q HA -0.134 4.194 4.340 -0.019 0.000 0.202 22 Q C 1.944 177.919 176.000 -0.042 0.000 0.977 22 Q CA 1.660 57.439 55.803 -0.041 0.000 0.850 22 Q CB -0.528 28.192 28.738 -0.030 0.000 0.901 22 Q HN 0.292 nan 8.270 nan 0.000 0.429 23 Q N -0.582 119.168 119.800 -0.082 0.000 2.360 23 Q HA 0.149 4.477 4.340 -0.019 0.000 0.202 23 Q C -0.410 175.545 176.000 -0.075 0.000 0.915 23 Q CA 0.469 56.224 55.803 -0.078 0.000 0.943 23 Q CB 0.644 29.270 28.738 -0.186 0.000 1.064 23 Q HN 0.817 nan 8.270 nan 0.000 0.511 24 K N 0.905 121.259 120.400 -0.075 0.000 3.244 24 K HA -0.168 4.140 4.320 -0.019 0.000 0.270 24 K C -0.580 175.981 176.600 -0.064 0.000 1.016 24 K CA 0.249 56.503 56.287 -0.055 0.000 0.754 24 K CB -1.860 30.622 32.500 -0.029 0.000 1.326 24 K HN 0.267 nan 8.250 nan 0.000 0.465 25 I N 0.909 121.415 120.570 -0.107 0.000 2.337 25 I HA 0.039 4.198 4.170 -0.019 0.000 0.291 25 I C -1.002 175.106 176.117 -0.014 0.000 1.046 25 I CA -2.227 59.019 61.300 -0.090 0.000 1.324 25 I CB 0.918 38.794 38.000 -0.207 0.000 1.409 25 I HN 0.023 nan 8.210 nan 0.000 0.494 26 P HA -0.027 nan 4.420 nan 0.000 0.216 26 P C 0.409 177.809 177.300 0.167 0.000 1.153 26 P CA 0.542 63.663 63.100 0.034 0.000 0.848 26 P CB 0.300 31.921 31.700 -0.132 0.000 0.787 27 G N -1.398 107.533 108.800 0.219 0.000 2.706 27 G HA2 0.681 4.630 3.960 -0.019 0.000 0.297 27 G HA3 0.681 4.630 3.960 -0.019 0.000 0.297 27 G C -1.901 173.239 174.900 0.400 0.000 1.403 27 G CA -0.378 44.915 45.100 0.321 0.000 0.954 27 G HN 0.065 nan 8.290 nan 0.000 0.500 28 M N 1.119 120.995 119.600 0.459 0.000 2.471 28 M HA 0.724 5.193 4.480 -0.019 0.000 0.284 28 M C -1.674 174.947 176.300 0.535 0.000 1.203 28 M CA -0.586 54.960 55.300 0.411 0.000 0.915 28 M CB 2.238 34.957 32.600 0.198 0.000 1.734 28 M HN 1.156 nan 8.290 nan 0.000 0.485 29 A N 3.034 126.045 122.820 0.318 0.000 2.393 29 A HA 0.879 5.188 4.320 -0.019 0.000 0.306 29 A C -1.802 175.986 177.584 0.340 0.000 1.050 29 A CA -0.614 51.639 52.037 0.361 0.000 0.724 29 A CB 1.864 21.022 19.000 0.264 0.000 1.248 29 A HN 0.651 nan 8.150 nan 0.000 0.424 30 V N 0.545 120.759 119.914 0.500 0.000 2.876 30 V HA 0.864 4.972 4.120 -0.019 0.000 0.312 30 V C -0.030 176.348 176.094 0.474 0.000 1.085 30 V CA -0.143 62.428 62.300 0.452 0.000 0.945 30 V CB 2.019 34.141 31.823 0.499 0.000 1.017 30 V HN 1.561 nan 8.190 nan 0.000 0.428 31 A N 3.266 126.292 122.820 0.344 0.000 2.398 31 A HA 0.877 5.185 4.320 -0.019 0.000 0.301 31 A C -1.375 176.317 177.584 0.180 0.000 1.041 31 A CA -0.511 51.669 52.037 0.238 0.000 0.711 31 A CB 1.885 21.001 19.000 0.192 0.000 1.240 31 A HN 0.672 nan 8.150 nan 0.000 0.420 32 V N 3.254 123.277 119.914 0.182 0.000 2.448 32 V HA 0.403 4.511 4.120 -0.019 0.000 0.295 32 V C -0.898 175.277 176.094 0.135 0.000 1.025 32 V CA -0.352 62.053 62.300 0.175 0.000 0.859 32 V CB 1.438 33.401 31.823 0.233 0.000 0.988 32 V HN 0.721 nan 8.190 nan 0.000 0.431 33 I N 5.526 126.144 120.570 0.080 0.000 2.307 33 I HA 0.352 4.510 4.170 -0.019 0.000 0.289 33 I C -0.641 175.564 176.117 0.145 0.000 1.021 33 I CA -0.362 60.956 61.300 0.030 0.000 1.224 33 I CB 0.687 38.650 38.000 -0.063 0.000 1.376 33 I HN 0.609 nan 8.210 nan 0.000 0.470 34 Y N 5.743 126.089 120.300 0.076 0.000 2.326 34 Y HA 0.361 4.900 4.550 -0.019 0.000 0.331 34 Y C 0.152 176.094 175.900 0.070 0.000 0.962 34 Y CA -0.594 57.568 58.100 0.103 0.000 1.167 34 Y CB 0.888 39.473 38.460 0.209 0.000 1.148 34 Y HN 0.670 nan 8.280 nan 0.000 0.463 35 Q N 4.487 124.095 119.800 -0.320 0.000 2.463 35 Q HA -0.253 4.076 4.340 -0.019 0.000 0.299 35 Q C 1.048 176.964 176.000 -0.139 0.000 1.353 35 Q CA 1.006 56.633 55.803 -0.294 0.000 0.828 35 Q CB -1.815 26.695 28.738 -0.379 0.000 1.157 35 Q HN 1.376 nan 8.270 nan 0.000 0.436 36 G N -2.302 106.425 108.800 -0.121 0.000 2.189 36 G HA2 -0.378 3.571 3.960 -0.019 0.000 0.267 36 G HA3 -0.378 3.571 3.960 -0.019 0.000 0.267 36 G C 0.161 174.991 174.900 -0.117 0.000 0.975 36 G CA 1.011 46.041 45.100 -0.116 0.000 0.644 36 G HN 0.889 nan 8.290 nan 0.000 0.537 37 K N 1.126 121.459 120.400 -0.111 0.000 2.221 37 K HA 0.863 5.172 4.320 -0.019 0.000 0.258 37 K C -2.560 173.774 176.600 -0.444 0.000 0.944 37 K CA -1.427 54.712 56.287 -0.247 0.000 0.823 37 K CB 2.045 34.402 32.500 -0.238 0.000 1.113 37 K HN 0.247 nan 8.250 nan 0.000 0.431 38 P HA 0.447 nan 4.420 nan 0.000 0.288 38 P C -1.373 175.301 177.300 -1.045 0.000 1.267 38 P CA -0.341 62.367 63.100 -0.653 0.000 0.815 38 P CB 0.527 31.910 31.700 -0.528 0.000 0.989 39 Y N 1.118 121.116 120.300 -0.503 0.000 2.373 39 Y HA 0.407 4.946 4.550 -0.020 0.000 0.336 39 Y C 0.023 175.568 175.900 -0.592 0.000 0.979 39 Y CA -0.465 57.364 58.100 -0.451 0.000 1.080 39 Y CB 1.591 39.976 38.460 -0.126 0.000 1.190 39 Y HN 0.292 nan 8.280 nan 0.000 0.446 40 Y N 2.423 122.566 120.300 -0.261 0.000 2.457 40 Y HA 0.742 5.280 4.550 -0.019 0.000 0.333 40 Y C -0.828 174.581 175.900 -0.818 0.000 1.119 40 Y CA -1.252 56.675 58.100 -0.289 0.000 1.143 40 Y CB 1.466 39.839 38.460 -0.145 0.000 1.230 40 Y HN 0.382 nan 8.280 nan 0.000 0.469 41 F N -0.286 119.732 119.950 0.114 0.000 2.608 41 F HA 0.599 5.114 4.527 -0.020 0.000 0.309 41 F C -0.451 175.184 175.800 -0.274 0.000 1.103 41 F CA -0.928 56.933 58.000 -0.232 0.000 0.954 41 F CB 2.486 41.277 39.000 -0.348 0.000 1.267 41 F HN 0.425 nan 8.300 nan 0.000 0.444 42 T N -1.544 112.767 114.554 -0.406 0.000 2.900 42 T HA 0.674 5.012 4.350 -0.019 0.000 0.303 42 T C -1.657 172.879 174.700 -0.274 0.000 1.142 42 T CA -0.726 61.309 62.100 -0.108 0.000 1.007 42 T CB 1.942 70.826 68.868 0.027 0.000 1.156 42 T HN 0.619 nan 8.240 nan 0.000 0.490 43 W N 0.170 121.556 121.300 0.143 0.000 3.083 43 W HA 0.509 5.156 4.660 -0.020 0.000 0.333 43 W C 0.946 177.489 176.519 0.040 0.000 1.217 43 W CA -0.183 57.217 57.345 0.092 0.000 1.170 43 W CB 1.603 31.125 29.460 0.103 0.000 1.437 43 W HN 1.368 nan 8.180 nan 0.000 0.557 44 G N 1.185 110.097 108.800 0.186 0.000 2.594 44 G HA2 -0.326 3.623 3.960 -0.019 0.000 0.297 44 G HA3 -0.326 3.623 3.960 -0.019 0.000 0.297 44 G C -1.402 173.305 174.900 -0.323 0.000 1.273 44 G CA 0.337 45.426 45.100 -0.019 0.000 0.974 44 G HN 0.486 nan 8.290 nan 0.000 0.552 45 Y N 0.142 120.531 120.300 0.148 0.000 2.409 45 Y HA 0.613 5.153 4.550 -0.017 0.000 0.339 45 Y C 1.303 177.312 175.900 0.182 0.000 1.033 45 Y CA 0.045 58.225 58.100 0.134 0.000 1.094 45 Y CB 1.990 40.490 38.460 0.067 0.000 1.210 45 Y HN 0.749 nan 8.280 nan 0.000 0.456 46 A N 0.797 123.798 122.820 0.301 0.000 1.984 46 A HA 0.037 4.345 4.320 -0.019 0.000 0.214 46 A C 0.104 177.921 177.584 0.389 0.000 1.173 46 A CA 1.053 53.239 52.037 0.248 0.000 0.673 46 A CB 0.163 19.240 19.000 0.128 0.000 0.830 46 A HN 0.642 nan 8.150 nan 0.000 0.453 47 D N -0.898 119.752 120.400 0.418 0.000 2.479 47 D HA 0.399 5.028 4.640 -0.019 0.000 0.246 47 D C 0.672 177.143 176.300 0.285 0.000 1.336 47 D CA -0.404 53.858 54.000 0.436 0.000 0.967 47 D CB 0.862 41.893 40.800 0.385 0.000 1.275 47 D HN 0.140 nan 8.370 nan 0.000 0.577 48 I N 2.089 122.762 120.570 0.172 0.000 2.142 48 I HA -0.226 3.932 4.170 -0.019 0.000 0.240 48 I C 2.489 178.515 176.117 -0.151 0.000 1.078 48 I CA 1.153 62.356 61.300 -0.161 0.000 1.343 48 I CB -0.201 37.614 38.000 -0.309 0.000 1.046 48 I HN 0.428 nan 8.210 nan 0.000 0.405 49 A N 1.051 123.836 122.820 -0.059 0.000 1.873 49 A HA -0.240 4.068 4.320 -0.019 0.000 0.218 49 A C 2.124 179.684 177.584 -0.041 0.000 1.193 49 A CA 1.847 53.840 52.037 -0.073 0.000 0.629 49 A CB -0.534 18.412 19.000 -0.090 0.000 0.826 49 A HN 0.386 nan 8.150 nan 0.000 0.447 50 K N -0.476 119.936 120.400 0.019 0.000 2.476 50 K HA 0.123 4.432 4.320 -0.019 0.000 0.196 50 K C -0.480 176.174 176.600 0.090 0.000 1.025 50 K CA 0.136 56.455 56.287 0.054 0.000 1.138 50 K CB 0.061 32.616 32.500 0.091 0.000 0.860 50 K HN 0.490 nan 8.250 nan 0.000 0.515 51 K N 1.459 121.900 120.400 0.069 0.000 3.078 51 K HA -0.202 4.106 4.320 -0.019 0.000 0.261 51 K C -0.657 176.153 176.600 0.349 0.000 0.947 51 K CA 0.611 57.005 56.287 0.179 0.000 0.702 51 K CB -1.043 31.531 32.500 0.123 0.000 1.318 51 K HN 0.194 nan 8.250 nan 0.000 0.473 52 Q N 0.456 120.457 119.800 0.335 0.000 2.274 52 Q HA 0.248 4.576 4.340 -0.019 0.000 0.256 52 Q C -2.042 174.100 176.000 0.237 0.000 0.927 52 Q CA -1.973 53.975 55.803 0.241 0.000 0.939 52 Q CB 1.090 29.945 28.738 0.196 0.000 1.201 52 Q HN 0.147 nan 8.270 nan 0.000 0.426 53 P HA 0.160 nan 4.420 nan 0.000 0.276 53 P C -0.305 176.996 177.300 0.001 0.000 1.252 53 P CA -0.472 62.561 63.100 -0.111 0.000 0.802 53 P CB 1.028 32.647 31.700 -0.136 0.000 1.035 54 V N 1.645 121.569 119.914 0.016 0.000 2.530 54 V HA 0.284 4.392 4.120 -0.019 0.000 0.282 54 V C 1.196 177.348 176.094 0.096 0.000 1.048 54 V CA 0.487 62.866 62.300 0.130 0.000 0.997 54 V CB 0.509 32.506 31.823 0.290 0.000 0.987 54 V HN 0.876 nan 8.190 nan 0.000 0.477 55 T N 1.578 116.189 114.554 0.095 0.000 2.724 55 T HA 0.364 4.703 4.350 -0.019 0.000 0.274 55 T C 0.435 175.168 174.700 0.056 0.000 0.984 55 T CA -0.690 61.434 62.100 0.040 0.000 1.024 55 T CB 1.606 70.474 68.868 0.001 0.000 1.320 55 T HN 0.424 nan 8.240 nan 0.000 0.555 56 Q N -0.432 119.343 119.800 -0.040 0.000 2.472 56 Q HA 0.065 4.393 4.340 -0.019 0.000 0.208 56 Q C 1.363 177.302 176.000 -0.101 0.000 0.958 56 Q CA 0.698 56.433 55.803 -0.114 0.000 0.932 56 Q CB -0.015 28.526 28.738 -0.328 0.000 1.007 56 Q HN 0.530 nan 8.270 nan 0.000 0.508 57 Q N -0.622 119.138 119.800 -0.066 0.000 2.319 57 Q HA 0.088 4.416 4.340 -0.019 0.000 0.209 57 Q C -0.095 175.908 176.000 0.005 0.000 0.884 57 Q CA 0.282 56.036 55.803 -0.081 0.000 0.938 57 Q CB 0.938 29.611 28.738 -0.108 0.000 1.098 57 Q HN 0.085 nan 8.270 nan 0.000 0.517 58 T N 1.181 115.769 114.554 0.057 0.000 2.928 58 T HA 0.187 4.525 4.350 -0.019 0.000 0.305 58 T C 0.010 174.745 174.700 0.059 0.000 1.035 58 T CA 0.106 62.221 62.100 0.025 0.000 1.145 58 T CB 0.325 69.171 68.868 -0.037 0.000 0.963 58 T HN 0.133 nan 8.240 nan 0.000 0.545 59 L N 3.579 124.796 121.223 -0.009 0.000 2.307 59 L HA 0.562 4.891 4.340 -0.019 0.000 0.282 59 L C -0.600 176.251 176.870 -0.032 0.000 1.051 59 L CA -0.595 54.266 54.840 0.035 0.000 0.804 59 L CB 0.623 42.649 42.059 -0.055 0.000 1.197 59 L HN 0.551 nan 8.230 nan 0.000 0.431 60 F N 0.358 120.339 119.950 0.052 0.000 2.546 60 F HA 0.354 4.870 4.527 -0.018 0.000 0.320 60 F C 0.332 175.915 175.800 -0.362 0.000 1.076 60 F CA -0.860 57.133 58.000 -0.013 0.000 0.928 60 F CB 1.614 40.759 39.000 0.243 0.000 1.189 60 F HN 0.387 nan 8.300 nan 0.000 0.465 61 E N 2.778 122.474 120.200 -0.840 0.000 2.344 61 E HA 0.134 4.472 4.350 -0.019 0.000 0.270 61 E C 0.457 176.990 176.600 -0.111 0.000 1.021 61 E CA -0.019 56.078 56.400 -0.506 0.000 0.887 61 E CB 0.905 30.217 29.700 -0.646 0.000 0.997 61 E HN 0.631 nan 8.360 nan 0.000 0.429 62 L N 2.759 123.982 121.223 0.001 0.000 2.446 62 L HA 0.069 4.398 4.340 -0.019 0.000 0.219 62 L C 1.369 178.336 176.870 0.162 0.000 1.116 62 L CA 0.481 55.387 54.840 0.111 0.000 0.844 62 L CB -0.721 41.400 42.059 0.104 0.000 0.970 62 L HN 0.908 nan 8.230 nan 0.000 0.457 63 G N 0.304 109.203 108.800 0.165 0.000 2.582 63 G HA2 -0.379 3.569 3.960 -0.019 0.000 0.288 63 G HA3 -0.379 3.569 3.960 -0.019 0.000 0.288 63 G C 0.800 175.853 174.900 0.255 0.000 1.247 63 G CA 0.271 45.510 45.100 0.232 0.000 0.972 63 G HN 0.174 nan 8.290 nan 0.000 0.557 64 S N -0.421 115.436 115.700 0.262 0.000 2.465 64 S HA -0.036 4.422 4.470 -0.019 0.000 0.241 64 S C 2.419 177.153 174.600 0.223 0.000 1.000 64 S CA 1.412 59.778 58.200 0.277 0.000 0.964 64 S CB -0.215 63.191 63.200 0.343 0.000 0.763 64 S HN 0.812 nan 8.310 nan 0.000 0.512 65 V N 1.637 121.668 119.914 0.196 0.000 2.867 65 V HA -0.141 3.968 4.120 -0.019 0.000 0.260 65 V C 2.074 178.290 176.094 0.203 0.000 1.099 65 V CA 1.458 63.852 62.300 0.156 0.000 1.122 65 V CB -0.809 31.129 31.823 0.191 0.000 0.708 65 V HN 0.456 nan 8.190 nan 0.000 0.490 66 S N -0.372 115.466 115.700 0.231 0.000 2.419 66 S HA -0.177 4.281 4.470 -0.019 0.000 0.233 66 S C 1.906 176.659 174.600 0.256 0.000 1.016 66 S CA 1.034 59.395 58.200 0.269 0.000 0.974 66 S CB -0.225 63.054 63.200 0.132 0.000 0.786 66 S HN 0.639 nan 8.310 nan 0.000 0.492 67 K N 1.034 121.541 120.400 0.178 0.000 2.209 67 K HA -0.097 4.211 4.320 -0.019 0.000 0.204 67 K C 2.447 179.082 176.600 0.058 0.000 1.048 67 K CA 1.591 57.965 56.287 0.145 0.000 0.940 67 K CB -0.445 32.164 32.500 0.182 0.000 0.729 67 K HN 0.607 nan 8.250 nan 0.000 0.451 68 T N -1.315 113.180 114.554 -0.098 0.000 2.904 68 T HA -0.090 4.248 4.350 -0.019 0.000 0.267 68 T C 1.740 176.436 174.700 -0.007 0.000 1.059 68 T CA 0.772 62.637 62.100 -0.391 0.000 1.137 68 T CB -0.351 67.894 68.868 -1.037 0.000 0.879 68 T HN 0.031 nan 8.240 nan 0.000 0.467 69 F N 2.041 122.016 119.950 0.042 0.000 2.206 69 F HA 0.065 4.581 4.527 -0.019 0.000 0.298 69 F C 2.966 178.805 175.800 0.065 0.000 1.090 69 F CA 1.214 59.193 58.000 -0.035 0.000 1.323 69 F CB -0.904 37.944 39.000 -0.253 0.000 1.028 69 F HN 0.139 nan 8.300 nan 0.000 0.492 70 T N -0.665 114.066 114.554 0.296 0.000 2.821 70 T HA -0.100 4.239 4.350 -0.019 0.000 0.267 70 T C 2.369 177.242 174.700 0.289 0.000 1.046 70 T CA 1.315 63.601 62.100 0.311 0.000 1.139 70 T CB -0.912 68.145 68.868 0.315 0.000 0.871 70 T HN 0.432 nan 8.240 nan 0.000 0.454 71 G N 1.056 109.996 108.800 0.234 0.000 2.418 71 G HA2 -0.165 3.783 3.960 -0.019 0.000 0.217 71 G HA3 -0.165 3.783 3.960 -0.019 0.000 0.217 71 G C 1.679 176.737 174.900 0.262 0.000 1.158 71 G CA 0.857 46.094 45.100 0.229 0.000 0.771 71 G HN 0.435 nan 8.290 nan 0.000 0.545 72 V N 0.670 120.750 119.914 0.278 0.000 2.307 72 V HA -0.095 4.014 4.120 -0.019 0.000 0.245 72 V C 2.653 178.861 176.094 0.190 0.000 1.045 72 V CA 1.501 63.969 62.300 0.279 0.000 1.024 72 V CB -0.456 31.626 31.823 0.432 0.000 0.651 72 V HN 0.341 nan 8.190 nan 0.000 0.449 73 L N 1.488 122.796 121.223 0.141 0.000 2.042 73 L HA -0.056 4.272 4.340 -0.019 0.000 0.210 73 L C 2.298 179.179 176.870 0.018 0.000 1.076 73 L CA 2.443 57.288 54.840 0.008 0.000 0.749 73 L CB -1.277 40.701 42.059 -0.135 0.000 0.893 73 L HN 0.273 nan 8.230 nan 0.000 0.432 74 G N -1.172 107.696 108.800 0.112 0.000 2.421 74 G HA2 -0.201 3.747 3.960 -0.019 0.000 0.216 74 G HA3 -0.201 3.747 3.960 -0.019 0.000 0.216 74 G C 1.527 176.528 174.900 0.169 0.000 1.171 74 G CA 0.536 45.715 45.100 0.130 0.000 0.775 74 G HN 0.588 nan 8.290 nan 0.000 0.543 75 G N 0.518 109.434 108.800 0.194 0.000 2.422 75 G HA2 -0.217 3.731 3.960 -0.019 0.000 0.218 75 G HA3 -0.217 3.731 3.960 -0.019 0.000 0.218 75 G C 1.428 176.384 174.900 0.094 0.000 1.146 75 G CA 1.363 46.554 45.100 0.153 0.000 0.769 75 G HN 0.512 nan 8.290 nan 0.000 0.547 76 D N 0.504 120.945 120.400 0.070 0.000 2.117 76 D HA 0.033 4.661 4.640 -0.019 0.000 0.197 76 D C 2.690 178.992 176.300 0.003 0.000 0.987 76 D CA 1.408 55.427 54.000 0.030 0.000 0.829 76 D CB -0.249 40.558 40.800 0.012 0.000 0.961 76 D HN 0.230 nan 8.370 nan 0.000 0.460 77 A N 0.155 122.964 122.820 -0.019 0.000 1.908 77 A HA -0.144 4.165 4.320 -0.019 0.000 0.218 77 A C 2.336 179.910 177.584 -0.017 0.000 1.181 77 A CA 1.301 53.307 52.037 -0.051 0.000 0.627 77 A CB -0.850 18.080 19.000 -0.117 0.000 0.818 77 A HN 0.400 nan 8.150 nan 0.000 0.445 78 I N -0.221 120.362 120.570 0.022 0.000 2.179 78 I HA -0.282 3.876 4.170 -0.019 0.000 0.242 78 I C 2.918 179.057 176.117 0.038 0.000 1.088 78 I CA 1.162 62.490 61.300 0.046 0.000 1.357 78 I CB -0.357 37.693 38.000 0.084 0.000 1.051 78 I HN 0.339 nan 8.210 nan 0.000 0.409 79 A N 0.603 123.445 122.820 0.037 0.000 2.070 79 A HA -0.163 4.145 4.320 -0.019 0.000 0.220 79 A C 2.281 179.874 177.584 0.015 0.000 1.159 79 A CA 1.347 53.401 52.037 0.028 0.000 0.656 79 A CB -0.547 18.470 19.000 0.028 0.000 0.800 79 A HN 0.364 nan 8.150 nan 0.000 0.453 80 R N -1.539 118.965 120.500 0.007 0.000 2.299 80 R HA 0.188 4.517 4.340 -0.019 0.000 0.197 80 R C 1.285 177.588 176.300 0.005 0.000 0.971 80 R CA 0.530 56.630 56.100 -0.001 0.000 1.030 80 R CB -0.080 30.210 30.300 -0.016 0.000 0.932 80 R HN 0.652 nan 8.270 nan 0.000 0.477 81 G N 1.225 110.033 108.800 0.014 0.000 2.143 81 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.248 81 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.248 81 G C 0.493 175.410 174.900 0.028 0.000 0.991 81 G CA 0.543 45.658 45.100 0.025 0.000 0.689 81 G HN 0.455 nan 8.290 nan 0.000 0.522 82 E N -0.689 119.516 120.200 0.009 0.000 2.230 82 E HA 0.265 4.603 4.350 -0.019 0.000 0.192 82 E C 1.502 178.110 176.600 0.013 0.000 0.987 82 E CA 1.110 57.510 56.400 0.001 0.000 0.841 82 E CB 0.249 29.920 29.700 -0.049 0.000 0.783 82 E HN 0.913 nan 8.360 nan 0.000 0.481 83 I N -2.970 117.599 120.570 -0.002 0.000 3.191 83 I HA 0.501 4.660 4.170 -0.019 0.000 0.313 83 I C -1.382 174.790 176.117 0.092 0.000 1.193 83 I CA -1.222 60.093 61.300 0.023 0.000 0.968 83 I CB 2.350 40.223 38.000 -0.211 0.000 1.262 83 I HN -0.370 nan 8.210 nan 0.000 0.456 84 K N 2.336 122.830 120.400 0.157 0.000 2.468 84 K HA 0.494 4.802 4.320 -0.019 0.000 0.252 84 K C 0.011 176.698 176.600 0.146 0.000 0.932 84 K CA -0.754 55.612 56.287 0.131 0.000 0.794 84 K CB 2.885 35.457 32.500 0.120 0.000 1.241 84 K HN 0.644 nan 8.250 nan 0.000 0.428 85 L N 1.061 122.348 121.223 0.106 0.000 2.362 85 L HA -0.150 4.178 4.340 -0.019 0.000 0.219 85 L C 1.955 178.856 176.870 0.051 0.000 1.134 85 L CA 1.280 56.162 54.840 0.070 0.000 0.807 85 L CB -0.191 41.855 42.059 -0.023 0.000 0.927 85 L HN 0.662 nan 8.230 nan 0.000 0.447 86 S N -2.780 112.960 115.700 0.066 0.000 2.593 86 S HA 0.032 4.491 4.470 -0.019 0.000 0.217 86 S C 0.498 175.152 174.600 0.088 0.000 0.966 86 S CA -0.432 57.801 58.200 0.056 0.000 0.914 86 S CB -0.304 62.927 63.200 0.051 0.000 0.776 86 S HN 0.187 nan 8.310 nan 0.000 0.523 87 D N 4.280 124.760 120.400 0.133 0.000 2.345 87 D HA 0.324 4.952 4.640 -0.019 0.000 0.247 87 D C -2.344 174.054 176.300 0.164 0.000 1.108 87 D CA -1.591 52.498 54.000 0.148 0.000 0.894 87 D CB 0.882 41.822 40.800 0.233 0.000 1.203 87 D HN 0.225 nan 8.370 nan 0.000 0.430 88 P HA 0.043 nan 4.420 nan 0.000 0.274 88 P C 0.600 178.020 177.300 0.199 0.000 1.231 88 P CA -0.271 62.930 63.100 0.169 0.000 0.790 88 P CB 0.772 32.552 31.700 0.134 0.000 0.951 89 T N 0.864 115.582 114.554 0.273 0.000 2.699 89 T HA -0.175 4.164 4.350 -0.019 0.000 0.268 89 T C 1.760 176.580 174.700 0.200 0.000 1.036 89 T CA 2.731 65.001 62.100 0.283 0.000 1.147 89 T CB -1.195 67.888 68.868 0.358 0.000 0.862 89 T HN 0.671 nan 8.240 nan 0.000 0.446 90 T N 0.429 115.070 114.554 0.145 0.000 2.897 90 T HA -0.067 4.272 4.350 -0.019 0.000 0.271 90 T C 1.750 176.446 174.700 -0.007 0.000 1.084 90 T CA 1.108 63.250 62.100 0.070 0.000 1.123 90 T CB -0.295 68.609 68.868 0.061 0.000 0.865 90 T HN 0.356 nan 8.240 nan 0.000 0.496 91 K N 0.077 120.408 120.400 -0.115 0.000 2.209 91 K HA -0.105 4.203 4.320 -0.019 0.000 0.204 91 K C 0.865 177.140 176.600 -0.543 0.000 1.048 91 K CA 1.235 57.297 56.287 -0.375 0.000 0.940 91 K CB -0.126 32.014 32.500 -0.601 0.000 0.729 91 K HN 0.571 nan 8.250 nan 0.000 0.451 92 Y N -2.792 117.546 120.300 0.064 0.000 2.467 92 Y HA 0.120 4.659 4.550 -0.019 0.000 0.250 92 Y C 0.041 175.996 175.900 0.092 0.000 1.155 92 Y CA -0.535 57.584 58.100 0.032 0.000 1.249 92 Y CB 0.642 39.083 38.460 -0.032 0.000 1.146 92 Y HN 0.110 nan 8.280 nan 0.000 0.524 93 W N 3.213 124.504 121.300 -0.014 0.000 1.504 93 W HA 0.358 5.006 4.660 -0.020 0.000 0.313 93 W C -2.310 174.158 176.519 -0.085 0.000 0.936 93 W CA -3.141 54.167 57.345 -0.061 0.000 1.471 93 W CB 0.704 30.089 29.460 -0.125 0.000 1.627 93 W HN -0.173 nan 8.180 nan 0.000 0.408 94 P HA -0.234 nan 4.420 nan 0.000 0.218 94 P C 0.823 178.080 177.300 -0.072 0.000 1.146 94 P CA 1.820 64.928 63.100 0.013 0.000 0.813 94 P CB 0.479 32.193 31.700 0.024 0.000 0.778 95 E N -0.631 119.502 120.200 -0.112 0.000 2.401 95 E HA -0.078 4.261 4.350 -0.019 0.000 0.199 95 E C 0.770 177.109 176.600 -0.434 0.000 1.023 95 E CA 0.287 56.543 56.400 -0.240 0.000 0.859 95 E CB -0.730 28.841 29.700 -0.215 0.000 0.780 95 E HN 0.159 nan 8.360 nan 0.000 0.523 96 L N 1.542 122.431 121.223 -0.557 0.000 2.356 96 L HA 0.125 4.453 4.340 -0.019 0.000 0.282 96 L C 0.822 177.534 176.870 -0.265 0.000 1.132 96 L CA 0.398 54.876 54.840 -0.604 0.000 0.923 96 L CB 0.039 41.597 42.059 -0.835 0.000 1.278 96 L HN 0.045 nan 8.230 nan 0.000 0.436 97 T N 0.257 114.714 114.554 -0.161 0.000 3.022 97 T HA 0.347 4.685 4.350 -0.019 0.000 0.250 97 T C 0.913 175.642 174.700 0.049 0.000 1.060 97 T CA 0.251 62.329 62.100 -0.037 0.000 1.013 97 T CB -0.014 68.828 68.868 -0.044 0.000 0.982 97 T HN 0.569 nan 8.240 nan 0.000 0.508 98 A N 1.505 124.383 122.820 0.097 0.000 2.565 98 A HA 0.497 4.806 4.320 -0.019 0.000 0.237 98 A C 1.744 179.459 177.584 0.218 0.000 1.053 98 A CA 0.440 52.582 52.037 0.174 0.000 0.755 98 A CB -0.205 18.962 19.000 0.279 0.000 0.980 98 A HN 0.669 nan 8.150 nan 0.000 0.506 99 K N 1.845 122.308 120.400 0.105 0.000 2.442 99 K HA -0.128 4.180 4.320 -0.019 0.000 0.198 99 K C 1.696 178.319 176.600 0.037 0.000 1.042 99 K CA 1.682 58.013 56.287 0.073 0.000 0.958 99 K CB -0.574 31.941 32.500 0.024 0.000 0.766 99 K HN 0.970 nan 8.250 nan 0.000 0.474 100 Q N -1.307 118.481 119.800 -0.021 0.000 2.364 100 Q HA -0.145 4.183 4.340 -0.019 0.000 0.207 100 Q C 1.369 177.227 176.000 -0.236 0.000 0.970 100 Q CA 1.108 56.787 55.803 -0.206 0.000 0.888 100 Q CB -0.485 28.001 28.738 -0.420 0.000 0.951 100 Q HN 0.809 nan 8.270 nan 0.000 0.469 101 W N 2.286 123.641 121.300 0.092 0.000 2.678 101 W HA 0.127 4.776 4.660 -0.020 0.000 0.256 101 W C 0.220 176.805 176.519 0.111 0.000 1.280 101 W CA -0.285 57.142 57.345 0.137 0.000 1.345 101 W CB -0.142 29.386 29.460 0.114 0.000 1.118 101 W HN 0.095 nan 8.180 nan 0.000 0.629 102 N N 0.407 119.235 118.700 0.214 0.000 2.454 102 N HA 0.254 4.983 4.740 -0.019 0.000 0.260 102 N C 1.162 176.755 175.510 0.138 0.000 1.218 102 N CA 0.922 54.068 53.050 0.159 0.000 0.904 102 N CB 0.415 38.962 38.487 0.101 0.000 1.065 102 N HN 0.168 nan 8.380 nan 0.000 0.462 103 G N 1.913 110.812 108.800 0.165 0.000 2.241 103 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.244 103 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.244 103 G C 0.163 175.225 174.900 0.270 0.000 0.998 103 G CA -0.391 44.817 45.100 0.179 0.000 0.621 103 G HN 0.539 nan 8.290 nan 0.000 0.519 104 I N 3.169 123.911 120.570 0.286 0.000 2.322 104 I HA 0.385 4.543 4.170 -0.019 0.000 0.292 104 I C 1.263 177.668 176.117 0.480 0.000 1.060 104 I CA 0.264 61.811 61.300 0.413 0.000 1.309 104 I CB 1.044 39.216 38.000 0.287 0.000 1.415 104 I HN 0.332 nan 8.210 nan 0.000 0.492 105 T N 3.060 117.938 114.554 0.540 0.000 2.912 105 T HA 0.411 4.750 4.350 -0.019 0.000 0.280 105 T C 1.279 176.096 174.700 0.195 0.000 0.989 105 T CA -0.842 61.393 62.100 0.224 0.000 0.995 105 T CB 1.366 70.228 68.868 -0.010 0.000 1.077 105 T HN 0.409 nan 8.240 nan 0.000 0.531 106 L N 0.349 121.687 121.223 0.193 0.000 2.127 106 L HA -0.042 4.287 4.340 -0.019 0.000 0.211 106 L C 2.552 179.445 176.870 0.039 0.000 1.089 106 L CA 0.970 55.958 54.840 0.247 0.000 0.757 106 L CB -0.739 41.522 42.059 0.336 0.000 0.899 106 L HN 0.624 nan 8.230 nan 0.000 0.434 107 L N -0.439 120.734 121.223 -0.085 0.000 2.042 107 L HA -0.257 4.071 4.340 -0.019 0.000 0.210 107 L C 2.363 179.169 176.870 -0.106 0.000 1.076 107 L CA 1.940 56.653 54.840 -0.211 0.000 0.749 107 L CB -0.602 41.338 42.059 -0.199 0.000 0.893 107 L HN 0.243 nan 8.230 nan 0.000 0.432 108 H N -1.082 118.050 119.070 0.105 0.000 2.353 108 H HA -0.133 4.411 4.556 -0.019 0.000 0.300 108 H C 2.221 177.548 175.328 -0.000 0.000 1.090 108 H CA 1.721 57.822 56.048 0.087 0.000 1.327 108 H CB -0.155 29.683 29.762 0.126 0.000 1.383 108 H HN 0.321 nan 8.280 nan 0.000 0.508 109 L N 0.088 121.391 121.223 0.133 0.000 2.056 109 L HA -0.143 4.186 4.340 -0.019 0.000 0.207 109 L C 2.836 179.628 176.870 -0.130 0.000 1.078 109 L CA 0.787 55.675 54.840 0.079 0.000 0.749 109 L CB -0.496 41.680 42.059 0.196 0.000 0.901 109 L HN 0.345 nan 8.230 nan 0.000 0.433 110 A N -0.019 122.551 122.820 -0.417 0.000 1.972 110 A HA -0.173 4.135 4.320 -0.019 0.000 0.219 110 A C 2.150 179.321 177.584 -0.688 0.000 1.169 110 A CA 2.108 53.635 52.037 -0.849 0.000 0.635 110 A CB -0.731 17.348 19.000 -1.534 0.000 0.810 110 A HN 0.514 nan 8.150 nan 0.000 0.446 111 T N -6.028 108.254 114.554 -0.454 0.000 3.134 111 T HA 0.312 4.650 4.350 -0.019 0.000 0.260 111 T C 0.310 174.856 174.700 -0.258 0.000 1.027 111 T CA 0.271 62.152 62.100 -0.364 0.000 0.913 111 T CB -0.836 68.088 68.868 0.092 0.000 1.046 111 T HN 0.688 nan 8.240 nan 0.000 0.553 112 Y N 0.871 121.167 120.300 -0.006 0.000 4.177 112 Y HA -0.275 4.263 4.550 -0.019 0.000 0.227 112 Y C 1.097 176.979 175.900 -0.030 0.000 1.154 112 Y CA 0.547 58.646 58.100 -0.001 0.000 1.887 112 Y CB -2.931 35.546 38.460 0.028 0.000 1.594 112 Y HN 0.601 nan 8.280 nan 0.000 0.668 113 T N -4.087 110.482 114.554 0.026 0.000 3.266 113 T HA 0.690 5.029 4.350 -0.019 0.000 0.278 113 T C 1.214 175.892 174.700 -0.036 0.000 1.010 113 T CA 0.097 62.134 62.100 -0.106 0.000 0.909 113 T CB 0.836 69.388 68.868 -0.527 0.000 1.122 113 T HN 0.460 nan 8.240 nan 0.000 0.536 114 A N 1.147 124.005 122.820 0.062 0.000 2.066 114 A HA 0.591 4.900 4.320 -0.019 0.000 0.218 114 A C 1.936 179.585 177.584 0.108 0.000 1.157 114 A CA 0.681 52.737 52.037 0.032 0.000 0.670 114 A CB -0.710 18.296 19.000 0.010 0.000 0.804 114 A HN 1.470 nan 8.150 nan 0.000 0.453 115 G N -3.481 105.458 108.800 0.232 0.000 2.148 115 G HA2 0.394 4.342 3.960 -0.019 0.000 0.120 115 G HA3 0.394 4.342 3.960 -0.019 0.000 0.120 115 G C 0.970 176.041 174.900 0.285 0.000 1.034 115 G CA 0.406 45.706 45.100 0.333 0.000 0.710 115 G HN 1.939 nan 8.290 nan 0.000 0.495 116 G N -0.703 108.308 108.800 0.352 0.000 2.151 116 G HA2 -0.060 3.889 3.960 -0.019 0.000 0.140 116 G HA3 -0.060 3.889 3.960 -0.019 0.000 0.140 116 G C 0.395 175.475 174.900 0.300 0.000 1.020 116 G CA -0.116 45.073 45.100 0.148 0.000 0.688 116 G HN 1.099 nan 8.290 nan 0.000 0.500 117 L N 2.263 123.556 121.223 0.117 0.000 2.525 117 L HA 0.224 4.553 4.340 -0.019 0.000 0.278 117 L C -0.876 176.030 176.870 0.060 0.000 1.218 117 L CA -1.089 53.628 54.840 -0.204 0.000 0.878 117 L CB 0.352 42.253 42.059 -0.264 0.000 1.127 117 L HN 0.100 nan 8.230 nan 0.000 0.492 118 P HA -0.027 nan 4.420 nan 0.000 0.274 118 P C 0.462 177.835 177.300 0.121 0.000 1.237 118 P CA -0.536 62.657 63.100 0.155 0.000 0.793 118 P CB 1.107 32.937 31.700 0.217 0.000 0.977 119 L N 1.559 122.842 121.223 0.100 0.000 1.989 119 L HA -0.126 4.202 4.340 -0.019 0.000 0.211 119 L C 0.895 177.798 176.870 0.055 0.000 1.071 119 L CA 2.081 56.961 54.840 0.067 0.000 0.749 119 L CB -1.096 41.017 42.059 0.089 0.000 0.890 119 L HN 0.411 nan 8.230 nan 0.000 0.431 120 Q N -0.577 119.254 119.800 0.052 0.000 2.256 120 Q HA 0.479 4.807 4.340 -0.019 0.000 0.257 120 Q C -0.818 175.161 176.000 -0.034 0.000 0.936 120 Q CA -0.681 55.131 55.803 0.015 0.000 0.903 120 Q CB 2.240 30.976 28.738 -0.002 0.000 1.263 120 Q HN 0.043 nan 8.270 nan 0.000 0.440 121 V N 4.045 123.899 119.914 -0.101 0.000 2.583 121 V HA 0.214 4.323 4.120 -0.019 0.000 0.287 121 V C -2.011 173.900 176.094 -0.304 0.000 1.051 121 V CA -1.557 60.530 62.300 -0.355 0.000 1.010 121 V CB 0.652 32.288 31.823 -0.310 0.000 0.988 121 V HN 0.694 nan 8.190 nan 0.000 0.478 122 P HA 0.085 nan 4.420 nan 0.000 0.268 122 P C 0.571 177.779 177.300 -0.153 0.000 1.205 122 P CA -0.120 62.854 63.100 -0.209 0.000 0.771 122 P CB 0.494 32.091 31.700 -0.172 0.000 0.858 123 D N 1.836 122.190 120.400 -0.076 0.000 2.158 123 D HA -0.179 4.450 4.640 -0.019 0.000 0.197 123 D C 1.175 177.447 176.300 -0.046 0.000 0.995 123 D CA 1.504 55.477 54.000 -0.046 0.000 0.846 123 D CB -0.006 40.782 40.800 -0.019 0.000 0.941 123 D HN 0.486 nan 8.370 nan 0.000 0.456 124 E N -0.079 120.094 120.200 -0.046 0.000 2.401 124 E HA -0.040 4.298 4.350 -0.019 0.000 0.199 124 E C 0.420 176.995 176.600 -0.042 0.000 1.023 124 E CA 0.054 56.436 56.400 -0.029 0.000 0.859 124 E CB 0.091 29.785 29.700 -0.011 0.000 0.780 124 E HN 0.070 nan 8.360 nan 0.000 0.523 125 V N 2.105 121.964 119.914 -0.092 0.000 2.356 125 V HA 0.104 4.213 4.120 -0.019 0.000 0.258 125 V C 0.874 176.927 176.094 -0.067 0.000 1.065 125 V CA 0.148 62.386 62.300 -0.104 0.000 0.935 125 V CB 0.706 32.375 31.823 -0.256 0.000 1.061 125 V HN 0.129 nan 8.190 nan 0.000 0.484 126 K N 2.072 122.456 120.400 -0.027 0.000 2.477 126 K HA 0.225 4.533 4.320 -0.019 0.000 0.208 126 K C 0.573 177.172 176.600 -0.001 0.000 1.117 126 K CA 0.098 56.376 56.287 -0.014 0.000 1.039 126 K CB 1.333 33.828 32.500 -0.007 0.000 0.937 126 K HN 0.698 nan 8.250 nan 0.000 0.570 127 S N -1.073 114.636 115.700 0.014 0.000 2.704 127 S HA 0.245 4.703 4.470 -0.019 0.000 0.296 127 S C 0.930 175.563 174.600 0.056 0.000 1.138 127 S CA -0.554 57.663 58.200 0.028 0.000 0.875 127 S CB 1.781 65.000 63.200 0.031 0.000 1.151 127 S HN -0.075 nan 8.310 nan 0.000 0.500 128 S N 0.563 116.301 115.700 0.063 0.000 2.368 128 S HA -0.091 4.368 4.470 -0.019 0.000 0.225 128 S C 1.779 176.478 174.600 0.165 0.000 1.030 128 S CA 1.928 60.192 58.200 0.106 0.000 0.999 128 S CB -0.935 62.312 63.200 0.079 0.000 0.844 128 S HN 0.684 nan 8.310 nan 0.000 0.459 129 S N 1.141 116.910 115.700 0.116 0.000 2.406 129 S HA -0.040 4.419 4.470 -0.019 0.000 0.228 129 S C 1.429 176.094 174.600 0.109 0.000 1.020 129 S CA 1.056 59.321 58.200 0.109 0.000 0.965 129 S CB -0.416 62.826 63.200 0.070 0.000 0.798 129 S HN 0.573 nan 8.310 nan 0.000 0.488 130 D N 1.270 121.728 120.400 0.095 0.000 2.144 130 D HA -0.009 4.619 4.640 -0.019 0.000 0.200 130 D C 1.814 178.193 176.300 0.130 0.000 0.978 130 D CA 0.436 54.488 54.000 0.086 0.000 0.833 130 D CB -0.330 40.498 40.800 0.045 0.000 0.961 130 D HN 0.183 nan 8.370 nan 0.000 0.470 131 L N 0.501 121.827 121.223 0.171 0.000 2.027 131 L HA -0.075 4.253 4.340 -0.019 0.000 0.206 131 L C 2.136 179.253 176.870 0.411 0.000 1.074 131 L CA 1.103 56.108 54.840 0.275 0.000 0.745 131 L CB -0.708 41.552 42.059 0.334 0.000 0.898 131 L HN 0.010 nan 8.230 nan 0.000 0.433 132 L N -0.252 121.191 121.223 0.367 0.000 2.012 132 L HA -0.241 4.087 4.340 -0.019 0.000 0.210 132 L C 2.731 179.611 176.870 0.016 0.000 1.073 132 L CA 2.028 56.914 54.840 0.077 0.000 0.748 132 L CB -0.671 41.388 42.059 0.001 0.000 0.891 132 L HN 0.308 nan 8.230 nan 0.000 0.431 133 R N -1.576 118.971 120.500 0.078 0.000 2.081 133 R HA -0.241 4.088 4.340 -0.019 0.000 0.235 133 R C 2.337 178.703 176.300 0.110 0.000 1.131 133 R CA 1.857 57.998 56.100 0.069 0.000 0.960 133 R CB -0.588 29.757 30.300 0.076 0.000 0.856 133 R HN 0.459 nan 8.270 nan 0.000 0.436 134 F N 0.150 120.085 119.950 -0.025 0.000 2.126 134 F HA -0.227 4.289 4.527 -0.018 0.000 0.299 134 F C 1.316 177.100 175.800 -0.027 0.000 1.096 134 F CA 1.523 59.470 58.000 -0.088 0.000 1.255 134 F CB -0.399 38.449 39.000 -0.254 0.000 0.997 134 F HN 0.025 nan 8.300 nan 0.000 0.479 135 Y N 0.199 120.517 120.300 0.031 0.000 2.337 135 Y HA -0.104 4.434 4.550 -0.019 0.000 0.293 135 Y C 2.571 178.618 175.900 0.244 0.000 1.123 135 Y CA 1.070 59.207 58.100 0.062 0.000 1.201 135 Y CB -0.881 37.535 38.460 -0.072 0.000 1.011 135 Y HN 0.101 nan 8.280 nan 0.000 0.545 136 Q N 0.235 120.135 119.800 0.167 0.000 2.079 136 Q HA -0.166 4.163 4.340 -0.019 0.000 0.200 136 Q C 1.501 177.614 176.000 0.188 0.000 0.974 136 Q CA 1.495 57.386 55.803 0.147 0.000 0.840 136 Q CB -0.547 28.192 28.738 0.003 0.000 0.898 136 Q HN 0.649 nan 8.270 nan 0.000 0.430 137 N N -0.723 118.042 118.700 0.108 0.000 2.416 137 N HA -0.081 4.648 4.740 -0.019 0.000 0.177 137 N C 0.122 175.654 175.510 0.037 0.000 1.036 137 N CA -0.316 52.765 53.050 0.052 0.000 0.901 137 N CB 0.050 38.554 38.487 0.029 0.000 0.976 137 N HN 0.179 nan 8.380 nan 0.000 0.444 138 W N 2.864 124.070 121.300 -0.157 0.000 2.257 138 W HA -0.002 4.646 4.660 -0.019 0.000 0.337 138 W C -0.577 175.841 176.519 -0.168 0.000 1.321 138 W CA 0.022 57.235 57.345 -0.220 0.000 1.267 138 W CB 0.535 29.837 29.460 -0.264 0.000 1.187 138 W HN -0.039 nan 8.180 nan 0.000 0.565 139 Q N 8.536 127.754 119.800 -0.971 0.000 2.368 139 Q HA 0.281 4.609 4.340 -0.019 0.000 0.263 139 Q C -2.102 173.025 176.000 -1.456 0.000 1.009 139 Q CA -2.132 53.044 55.803 -1.044 0.000 0.818 139 Q CB 1.098 29.518 28.738 -0.530 0.000 1.239 139 Q HN 0.384 nan 8.270 nan 0.000 0.464 140 P HA 0.050 nan 4.420 nan 0.000 0.268 140 P C -0.182 176.673 177.300 -0.741 0.000 1.204 140 P CA 0.111 62.479 63.100 -1.220 0.000 0.768 140 P CB 1.047 32.152 31.700 -0.993 0.000 0.842 141 A N 3.416 125.764 122.820 -0.787 0.000 2.132 141 A HA 0.150 4.458 4.320 -0.019 0.000 0.213 141 A C 0.263 177.363 177.584 -0.805 0.000 1.154 141 A CA 0.411 51.906 52.037 -0.903 0.000 0.753 141 A CB -0.124 18.092 19.000 -1.308 0.000 0.826 141 A HN 0.579 nan 8.150 nan 0.000 0.469 142 W N -2.308 118.929 121.300 -0.106 0.000 3.083 142 W HA 0.665 5.313 4.660 -0.020 0.000 0.333 142 W C 0.090 176.545 176.519 -0.107 0.000 1.217 142 W CA -1.500 55.792 57.345 -0.087 0.000 1.170 142 W CB 0.851 30.277 29.460 -0.057 0.000 1.437 142 W HN 0.116 nan 8.180 nan 0.000 0.557 143 A N 3.636 126.541 122.820 0.142 0.000 2.448 143 A HA 0.445 4.753 4.320 -0.019 0.000 0.239 143 A C -1.939 175.651 177.584 0.011 0.000 1.080 143 A CA -0.685 51.373 52.037 0.035 0.000 0.779 143 A CB -0.820 18.201 19.000 0.035 0.000 1.026 143 A HN 0.214 nan 8.150 nan 0.000 0.499 144 P HA 0.233 nan 4.420 nan 0.000 0.271 144 P C 0.673 177.828 177.300 -0.243 0.000 1.218 144 P CA 1.330 64.257 63.100 -0.287 0.000 0.780 144 P CB 0.638 32.077 31.700 -0.435 0.000 0.901 145 G N 1.932 110.525 108.800 -0.345 0.000 2.198 145 G HA2 -0.269 3.679 3.960 -0.019 0.000 0.260 145 G HA3 -0.269 3.679 3.960 -0.019 0.000 0.260 145 G C 0.618 175.448 174.900 -0.116 0.000 1.025 145 G CA 0.781 45.827 45.100 -0.090 0.000 0.769 145 G HN 0.745 nan 8.290 nan 0.000 0.507 146 T N -4.661 109.806 114.554 -0.146 0.000 3.019 146 T HA 0.457 4.795 4.350 -0.019 0.000 0.247 146 T C 0.756 175.323 174.700 -0.222 0.000 0.992 146 T CA 0.924 62.960 62.100 -0.108 0.000 1.036 146 T CB 0.719 69.559 68.868 -0.047 0.000 1.063 146 T HN 0.433 nan 8.240 nan 0.000 0.476 147 Q N 0.371 120.013 119.800 -0.264 0.000 2.397 147 Q HA 0.541 4.869 4.340 -0.019 0.000 0.275 147 Q C -1.424 174.442 176.000 -0.223 0.000 1.090 147 Q CA -0.903 54.680 55.803 -0.367 0.000 0.809 147 Q CB 3.106 31.328 28.738 -0.860 0.000 1.362 147 Q HN 0.229 nan 8.270 nan 0.000 0.431 148 R N 2.396 122.787 120.500 -0.182 0.000 2.294 148 R HA 0.494 4.822 4.340 -0.019 0.000 0.319 148 R C -1.633 174.702 176.300 0.059 0.000 0.984 148 R CA -0.487 55.590 56.100 -0.037 0.000 0.861 148 R CB 0.601 30.897 30.300 -0.006 0.000 1.104 148 R HN 0.428 nan 8.270 nan 0.000 0.451 149 L N 6.120 127.444 121.223 0.169 0.000 2.442 149 L HA 0.245 4.573 4.340 -0.019 0.000 0.261 149 L C -1.415 175.513 176.870 0.098 0.000 1.000 149 L CA -0.700 54.252 54.840 0.188 0.000 0.882 149 L CB 0.885 43.141 42.059 0.328 0.000 1.207 149 L HN 0.632 nan 8.230 nan 0.000 0.443 150 Y N 4.682 124.863 120.300 -0.199 0.000 2.916 150 Y HA 0.299 4.837 4.550 -0.020 0.000 0.344 150 Y C 0.054 175.768 175.900 -0.310 0.000 1.282 150 Y CA 1.050 58.789 58.100 -0.600 0.000 1.604 150 Y CB 0.238 38.436 38.460 -0.437 0.000 1.207 150 Y HN 0.813 nan 8.280 nan 0.000 0.561 151 A N 5.664 128.089 122.820 -0.659 0.000 2.488 151 A HA 0.330 4.638 4.320 -0.019 0.000 0.295 151 A C 0.005 177.530 177.584 -0.097 0.000 1.045 151 A CA -0.931 50.980 52.037 -0.210 0.000 0.703 151 A CB 0.981 20.004 19.000 0.038 0.000 1.271 151 A HN 0.758 nan 8.150 nan 0.000 0.400 152 N N 1.055 119.723 118.700 -0.053 0.000 2.188 152 N HA -0.144 4.584 4.740 -0.019 0.000 0.184 152 N C 2.045 177.623 175.510 0.113 0.000 1.018 152 N CA 2.015 55.099 53.050 0.057 0.000 0.858 152 N CB -0.135 38.431 38.487 0.133 0.000 0.989 152 N HN 0.821 nan 8.380 nan 0.000 0.426 153 S N -0.998 114.788 115.700 0.143 0.000 2.474 153 S HA 0.012 4.470 4.470 -0.019 0.000 0.235 153 S C 2.001 176.769 174.600 0.280 0.000 0.997 153 S CA 1.053 59.409 58.200 0.260 0.000 0.949 153 S CB -0.086 63.307 63.200 0.322 0.000 0.766 153 S HN 0.228 nan 8.310 nan 0.000 0.517 154 S N 1.305 117.118 115.700 0.188 0.000 2.324 154 S HA 0.223 4.681 4.470 -0.019 0.000 0.210 154 S C 1.674 176.353 174.600 0.132 0.000 1.027 154 S CA 0.504 58.800 58.200 0.160 0.000 0.945 154 S CB -0.624 62.695 63.200 0.199 0.000 0.908 154 S HN 0.563 nan 8.310 nan 0.000 0.496 155 I N 1.244 121.889 120.570 0.126 0.000 2.614 155 I HA 0.022 4.180 4.170 -0.019 0.000 0.258 155 I C 2.073 178.256 176.117 0.111 0.000 1.189 155 I CA 1.128 62.479 61.300 0.086 0.000 1.462 155 I CB -0.568 37.447 38.000 0.025 0.000 1.092 155 I HN 0.500 nan 8.210 nan 0.000 0.442 156 G N 0.954 109.793 108.800 0.065 0.000 2.402 156 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.216 156 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.216 156 G C 1.519 176.370 174.900 -0.081 0.000 1.162 156 G CA 0.751 45.826 45.100 -0.043 0.000 0.777 156 G HN 0.387 nan 8.290 nan 0.000 0.539 157 L N -0.234 120.994 121.223 0.007 0.000 2.093 157 L HA 0.164 4.492 4.340 -0.019 0.000 0.208 157 L C 2.388 179.200 176.870 -0.096 0.000 1.085 157 L CA 1.378 56.164 54.840 -0.090 0.000 0.755 157 L CB -0.730 41.228 42.059 -0.167 0.000 0.904 157 L HN 0.210 nan 8.230 nan 0.000 0.435 158 F N 0.563 120.445 119.950 -0.114 0.000 2.095 158 F HA -0.096 4.419 4.527 -0.020 0.000 0.298 158 F C 2.201 177.934 175.800 -0.111 0.000 1.104 158 F CA 1.844 59.784 58.000 -0.100 0.000 1.232 158 F CB -1.072 37.878 39.000 -0.083 0.000 0.987 158 F HN 0.125 nan 8.300 nan 0.000 0.475 159 G N -0.373 108.295 108.800 -0.219 0.000 2.440 159 G HA2 -0.235 3.713 3.960 -0.019 0.000 0.218 159 G HA3 -0.235 3.713 3.960 -0.019 0.000 0.218 159 G C 1.813 176.535 174.900 -0.297 0.000 1.154 159 G CA 0.999 45.948 45.100 -0.253 0.000 0.767 159 G HN 0.664 nan 8.290 nan 0.000 0.552 160 A N 0.411 123.002 122.820 -0.380 0.000 1.898 160 A HA 0.165 4.473 4.320 -0.019 0.000 0.216 160 A C 2.431 179.814 177.584 -0.334 0.000 1.181 160 A CA 1.168 53.001 52.037 -0.341 0.000 0.620 160 A CB -0.324 18.450 19.000 -0.378 0.000 0.819 160 A HN 0.351 nan 8.150 nan 0.000 0.442 161 L N -0.905 120.088 121.223 -0.382 0.000 2.109 161 L HA -0.114 4.214 4.340 -0.019 0.000 0.207 161 L C 3.034 179.613 176.870 -0.485 0.000 1.086 161 L CA 0.880 55.493 54.840 -0.379 0.000 0.760 161 L CB -0.650 41.250 42.059 -0.265 0.000 0.910 161 L HN 0.421 nan 8.230 nan 0.000 0.437 162 A N 0.434 122.901 122.820 -0.589 0.000 1.978 162 A HA -0.153 4.156 4.320 -0.019 0.000 0.220 162 A C 2.129 179.470 177.584 -0.404 0.000 1.170 162 A CA 1.915 53.576 52.037 -0.627 0.000 0.636 162 A CB -0.743 17.730 19.000 -0.878 0.000 0.810 162 A HN 0.362 nan 8.150 nan 0.000 0.448 163 V N -3.506 116.242 119.914 -0.276 0.000 3.623 163 V HA 0.046 4.154 4.120 -0.019 0.000 0.271 163 V C 1.635 177.624 176.094 -0.175 0.000 1.248 163 V CA 0.861 63.045 62.300 -0.193 0.000 1.156 163 V CB -0.500 31.252 31.823 -0.118 0.000 0.870 163 V HN 0.339 nan 8.190 nan 0.000 0.453 164 K N 1.513 121.787 120.400 -0.210 0.000 2.032 164 K HA -0.096 4.212 4.320 -0.019 0.000 0.209 164 K C 0.148 176.698 176.600 -0.083 0.000 1.048 164 K CA 2.045 58.248 56.287 -0.140 0.000 0.927 164 K CB -1.746 30.682 32.500 -0.120 0.000 0.712 164 K HN 0.476 nan 8.250 nan 0.000 0.441 165 P HA -0.106 nan 4.420 nan 0.000 0.220 165 P C 1.542 178.814 177.300 -0.046 0.000 1.148 165 P CA 1.386 64.470 63.100 -0.026 0.000 0.803 165 P CB -0.044 31.651 31.700 -0.009 0.000 0.782 166 S N -1.057 114.595 115.700 -0.079 0.000 2.419 166 S HA -0.029 4.429 4.470 -0.019 0.000 0.233 166 S C 1.890 176.452 174.600 -0.064 0.000 1.016 166 S CA 1.217 59.371 58.200 -0.076 0.000 0.974 166 S CB -1.635 61.502 63.200 -0.104 0.000 0.786 166 S HN 0.294 nan 8.310 nan 0.000 0.492 167 G N 0.495 109.257 108.800 -0.063 0.000 2.162 167 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.260 167 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.260 167 G C -0.045 174.819 174.900 -0.060 0.000 0.976 167 G CA 0.542 45.611 45.100 -0.052 0.000 0.655 167 G HN 0.587 nan 8.290 nan 0.000 0.533 168 L N 1.091 122.268 121.223 -0.078 0.000 2.387 168 L HA 0.668 4.997 4.340 -0.019 0.000 0.266 168 L C 1.339 178.159 176.870 -0.084 0.000 1.059 168 L CA -0.413 54.376 54.840 -0.086 0.000 0.801 168 L CB 1.574 43.566 42.059 -0.112 0.000 1.223 168 L HN 0.351 nan 8.230 nan 0.000 0.456 169 S N -0.285 115.370 115.700 -0.076 0.000 2.603 169 S HA 0.132 4.591 4.470 -0.019 0.000 0.268 169 S C 0.763 175.329 174.600 -0.057 0.000 1.317 169 S CA -0.463 57.708 58.200 -0.049 0.000 1.012 169 S CB 0.700 63.877 63.200 -0.039 0.000 0.926 169 S HN 0.541 nan 8.310 nan 0.000 0.539 170 F N 1.248 121.105 119.950 -0.155 0.000 2.095 170 F HA -0.098 4.417 4.527 -0.020 0.000 0.298 170 F C 2.492 178.179 175.800 -0.189 0.000 1.104 170 F CA 2.238 60.130 58.000 -0.180 0.000 1.232 170 F CB -0.400 38.492 39.000 -0.180 0.000 0.987 170 F HN 0.943 nan 8.300 nan 0.000 0.475 171 E N -0.449 119.698 120.200 -0.088 0.000 2.077 171 E HA -0.315 4.024 4.350 -0.019 0.000 0.193 171 E C 2.187 178.633 176.600 -0.257 0.000 0.989 171 E CA 1.328 57.625 56.400 -0.172 0.000 0.800 171 E CB -0.256 29.424 29.700 -0.032 0.000 0.746 171 E HN 0.431 nan 8.360 nan 0.000 0.452 172 Q N 0.327 120.015 119.800 -0.187 0.000 2.119 172 Q HA -0.040 4.288 4.340 -0.019 0.000 0.201 172 Q C 1.775 177.629 176.000 -0.243 0.000 0.972 172 Q CA 1.723 57.422 55.803 -0.173 0.000 0.847 172 Q CB -0.328 28.343 28.738 -0.113 0.000 0.903 172 Q HN 0.357 nan 8.270 nan 0.000 0.433 173 A N -0.180 122.455 122.820 -0.308 0.000 1.898 173 A HA -0.143 4.165 4.320 -0.019 0.000 0.216 173 A C 2.044 179.357 177.584 -0.452 0.000 1.181 173 A CA 1.676 53.512 52.037 -0.336 0.000 0.620 173 A CB -0.576 18.212 19.000 -0.353 0.000 0.819 173 A HN 0.489 nan 8.150 nan 0.000 0.442 174 M N -0.158 119.038 119.600 -0.672 0.000 2.117 174 M HA -0.166 4.303 4.480 -0.019 0.000 0.262 174 M C 2.111 177.848 176.300 -0.939 0.000 1.065 174 M CA 1.855 56.618 55.300 -0.894 0.000 1.114 174 M CB -0.597 31.310 32.600 -1.155 0.000 1.361 174 M HN 0.529 nan 8.290 nan 0.000 0.408 175 Q N -1.309 118.108 119.800 -0.639 0.000 1.993 175 Q HA -0.159 4.169 4.340 -0.019 0.000 0.202 175 Q C 1.954 177.831 176.000 -0.205 0.000 0.984 175 Q CA 2.375 57.985 55.803 -0.320 0.000 0.837 175 Q CB -0.478 28.192 28.738 -0.113 0.000 0.902 175 Q HN 0.512 nan 8.270 nan 0.000 0.423 176 T N 0.649 115.087 114.554 -0.193 0.000 2.746 176 T HA -0.114 4.225 4.350 -0.019 0.000 0.267 176 T C 1.624 176.251 174.700 -0.122 0.000 1.039 176 T CA 1.267 63.289 62.100 -0.130 0.000 1.142 176 T CB -0.086 68.710 68.868 -0.121 0.000 0.866 176 T HN 0.228 nan 8.240 nan 0.000 0.444 177 R N -0.167 120.231 120.500 -0.170 0.000 2.290 177 R HA 0.264 4.592 4.340 -0.019 0.000 0.197 177 R C 1.509 177.759 176.300 -0.083 0.000 0.913 177 R CA 0.289 56.316 56.100 -0.122 0.000 1.040 177 R CB 0.360 30.577 30.300 -0.138 0.000 0.992 177 R HN 0.261 nan 8.270 nan 0.000 0.500 178 V N -1.011 118.827 119.914 -0.127 0.000 3.278 178 V HA 0.021 4.129 4.120 -0.019 0.000 0.215 178 V C 1.430 177.611 176.094 0.145 0.000 1.287 178 V CA 0.340 62.640 62.300 0.001 0.000 1.302 178 V CB -0.365 31.416 31.823 -0.071 0.000 1.228 178 V HN -0.047 nan 8.190 nan 0.000 0.523 179 F N 1.596 121.494 119.950 -0.087 0.000 2.046 179 F HA -0.178 4.337 4.527 -0.020 0.000 0.297 179 F C 2.639 178.375 175.800 -0.107 0.000 1.123 179 F CA 1.730 59.646 58.000 -0.141 0.000 1.199 179 F CB -1.285 37.554 39.000 -0.269 0.000 0.972 179 F HN 0.189 nan 8.300 nan 0.000 0.474 180 Q N -0.139 119.723 119.800 0.104 0.000 2.002 180 Q HA -0.187 4.141 4.340 -0.019 0.000 0.204 180 Q C -0.226 175.790 176.000 0.026 0.000 0.988 180 Q CA 2.234 58.052 55.803 0.024 0.000 0.843 180 Q CB -1.590 27.144 28.738 -0.008 0.000 0.908 180 Q HN 0.261 nan 8.270 nan 0.000 0.420 181 P HA -0.160 nan 4.420 nan 0.000 0.218 181 P C 0.621 177.952 177.300 0.052 0.000 1.148 181 P CA 1.234 64.353 63.100 0.032 0.000 0.822 181 P CB 0.028 31.747 31.700 0.031 0.000 0.784 182 L N -1.477 119.802 121.223 0.094 0.000 2.591 182 L HA 0.144 4.472 4.340 -0.019 0.000 0.228 182 L C 0.462 177.379 176.870 0.079 0.000 1.133 182 L CA 0.149 55.058 54.840 0.115 0.000 0.880 182 L CB -0.710 41.485 42.059 0.226 0.000 1.033 182 L HN -0.042 nan 8.230 nan 0.000 0.450 183 K N 0.561 120.985 120.400 0.041 0.000 3.069 183 K HA -0.173 4.136 4.320 -0.019 0.000 0.267 183 K C -0.232 176.352 176.600 -0.026 0.000 1.082 183 K CA 0.420 56.709 56.287 0.002 0.000 0.782 183 K CB -1.782 30.724 32.500 0.010 0.000 1.230 183 K HN 0.327 nan 8.250 nan 0.000 0.488 184 L N 1.266 122.457 121.223 -0.053 0.000 2.387 184 L HA 0.135 4.463 4.340 -0.019 0.000 0.267 184 L C 1.044 177.680 176.870 -0.391 0.000 1.197 184 L CA -0.461 54.271 54.840 -0.179 0.000 1.070 184 L CB 0.067 42.002 42.059 -0.206 0.000 1.349 184 L HN 0.167 nan 8.230 nan 0.000 0.422 185 N N 0.104 118.611 118.700 -0.322 0.000 2.467 185 N HA -0.044 4.685 4.740 -0.019 0.000 0.184 185 N C 0.383 175.295 175.510 -0.996 0.000 1.106 185 N CA 0.668 53.395 53.050 -0.538 0.000 0.892 185 N CB 0.225 38.503 38.487 -0.348 0.000 0.969 185 N HN 0.583 nan 8.380 nan 0.000 0.454 186 H N -1.151 117.547 119.070 -0.621 0.000 2.528 186 H HA 0.323 4.867 4.556 -0.020 0.000 0.256 186 H C -0.614 174.155 175.328 -0.931 0.000 1.204 186 H CA -0.147 55.541 56.048 -0.600 0.000 0.955 186 H CB 0.420 30.093 29.762 -0.149 0.000 1.817 186 H HN -0.190 nan 8.280 nan 0.000 0.579 187 T N 0.678 114.353 114.554 -1.466 0.000 2.809 187 T HA 0.354 4.693 4.350 -0.019 0.000 0.284 187 T C -1.077 172.667 174.700 -1.594 0.000 0.992 187 T CA -0.661 60.619 62.100 -1.366 0.000 0.957 187 T CB 0.930 68.939 68.868 -1.431 0.000 0.942 187 T HN 0.287 nan 8.240 nan 0.000 0.439 188 W N 2.010 122.982 121.300 -0.547 0.000 3.033 188 W HA 0.612 5.261 4.660 -0.018 0.000 0.336 188 W C 0.571 176.953 176.519 -0.230 0.000 1.173 188 W CA -0.898 56.250 57.345 -0.328 0.000 1.185 188 W CB 0.872 30.156 29.460 -0.293 0.000 1.425 188 W HN 0.455 nan 8.180 nan 0.000 0.536 189 I N 1.115 121.776 120.570 0.152 0.000 2.628 189 I HA 0.019 4.178 4.170 -0.019 0.000 0.255 189 I C -0.056 176.062 176.117 0.002 0.000 1.119 189 I CA 0.644 61.976 61.300 0.053 0.000 1.448 189 I CB -0.028 38.017 38.000 0.077 0.000 1.133 189 I HN 0.387 nan 8.210 nan 0.000 0.438 190 N N 0.154 118.869 118.700 0.026 0.000 2.442 190 N HA 0.294 5.023 4.740 -0.019 0.000 0.274 190 N C -0.925 174.474 175.510 -0.186 0.000 1.002 190 N CA -0.344 52.663 53.050 -0.072 0.000 0.910 190 N CB 2.450 40.903 38.487 -0.057 0.000 1.244 190 N HN -0.209 nan 8.380 nan 0.000 0.492 191 V N 4.341 124.060 119.914 -0.326 0.000 2.446 191 V HA 0.160 4.269 4.120 -0.019 0.000 0.276 191 V C -1.495 174.273 176.094 -0.544 0.000 1.030 191 V CA -1.033 60.910 62.300 -0.595 0.000 1.033 191 V CB -0.196 31.241 31.823 -0.644 0.000 0.993 191 V HN 0.599 nan 8.190 nan 0.000 0.477 192 P HA 0.215 nan 4.420 nan 0.000 0.272 192 P C -2.281 174.798 177.300 -0.369 0.000 1.223 192 P CA -1.648 61.141 63.100 -0.519 0.000 0.784 192 P CB 0.608 31.922 31.700 -0.642 0.000 0.923 193 P HA -0.241 nan 4.420 nan 0.000 0.216 193 P C 1.536 178.755 177.300 -0.136 0.000 1.157 193 P CA 2.497 65.512 63.100 -0.142 0.000 0.880 193 P CB -0.472 31.168 31.700 -0.100 0.000 0.791 194 A N -0.342 122.384 122.820 -0.157 0.000 2.076 194 A HA -0.203 4.105 4.320 -0.019 0.000 0.220 194 A C 1.858 179.373 177.584 -0.114 0.000 1.160 194 A CA 1.586 53.554 52.037 -0.115 0.000 0.653 194 A CB -0.767 18.169 19.000 -0.107 0.000 0.801 194 A HN 0.162 nan 8.150 nan 0.000 0.455 195 E N -0.459 119.617 120.200 -0.207 0.000 2.472 195 E HA 0.006 4.344 4.350 -0.019 0.000 0.196 195 E C 1.341 177.875 176.600 -0.110 0.000 1.033 195 E CA 0.196 56.495 56.400 -0.169 0.000 0.886 195 E CB -0.229 29.261 29.700 -0.350 0.000 0.944 195 E HN 0.746 nan 8.360 nan 0.000 0.492 196 E N 1.617 121.758 120.200 -0.099 0.000 2.187 196 E HA -0.241 4.098 4.350 -0.019 0.000 0.199 196 E C 1.916 178.543 176.600 0.046 0.000 1.004 196 E CA 1.544 57.940 56.400 -0.007 0.000 0.813 196 E CB -0.185 29.515 29.700 0.000 0.000 0.736 196 E HN 0.293 nan 8.360 nan 0.000 0.468 197 K N 0.273 120.693 120.400 0.032 0.000 2.360 197 K HA -0.131 4.177 4.320 -0.019 0.000 0.201 197 K C 0.846 177.484 176.600 0.064 0.000 1.046 197 K CA 1.677 57.997 56.287 0.056 0.000 0.945 197 K CB -0.114 32.411 32.500 0.043 0.000 0.750 197 K HN 0.056 nan 8.250 nan 0.000 0.464 198 N N -0.396 118.339 118.700 0.058 0.000 2.203 198 N HA 0.025 4.754 4.740 -0.019 0.000 0.207 198 N C -1.058 174.500 175.510 0.080 0.000 1.130 198 N CA -0.415 52.670 53.050 0.058 0.000 0.861 198 N CB 0.366 38.883 38.487 0.050 0.000 1.005 198 N HN 0.216 nan 8.380 nan 0.000 0.507 199 Y N 2.162 122.401 120.300 -0.102 0.000 2.556 199 Y HA 0.384 4.925 4.550 -0.015 0.000 0.352 199 Y C 0.373 176.186 175.900 -0.145 0.000 1.006 199 Y CA -1.391 56.604 58.100 -0.175 0.000 1.277 199 Y CB 0.167 38.455 38.460 -0.286 0.000 1.136 199 Y HN 0.027 nan 8.280 nan 0.000 0.523 200 A N 5.845 128.729 122.820 0.108 0.000 2.466 200 A HA -0.006 4.302 4.320 -0.019 0.000 0.238 200 A C -1.094 176.516 177.584 0.042 0.000 1.074 200 A CA -0.094 51.980 52.037 0.062 0.000 0.774 200 A CB 0.307 19.279 19.000 -0.048 0.000 1.015 200 A HN 0.919 nan 8.150 nan 0.000 0.498 201 W N 0.193 121.527 121.300 0.056 0.000 2.376 201 W HA 0.503 5.160 4.660 -0.004 0.000 0.322 201 W C 0.821 177.066 176.519 -0.456 0.000 1.160 201 W CA 0.452 57.624 57.345 -0.288 0.000 1.218 201 W CB 1.364 30.495 29.460 -0.549 0.000 1.205 201 W HN 0.930 nan 8.180 nan 0.000 0.559 202 G N 1.611 110.258 108.800 -0.254 0.000 2.448 202 G HA2 0.454 4.402 3.960 -0.019 0.000 0.285 202 G HA3 0.454 4.402 3.960 -0.019 0.000 0.285 202 G C -2.055 172.484 174.900 -0.601 0.000 1.176 202 G CA -0.405 44.288 45.100 -0.677 0.000 0.852 202 G HN 0.425 nan 8.290 nan 0.000 0.530 203 Y N 0.308 120.519 120.300 -0.148 0.000 2.331 203 Y HA 0.516 5.053 4.550 -0.022 0.000 0.334 203 Y C 0.517 176.411 175.900 -0.010 0.000 0.960 203 Y CA -0.803 57.272 58.100 -0.042 0.000 1.130 203 Y CB 2.112 40.552 38.460 -0.033 0.000 1.164 203 Y HN 0.484 nan 8.280 nan 0.000 0.458 204 R N 3.200 123.766 120.500 0.109 0.000 2.483 204 R HA 0.264 4.592 4.340 -0.019 0.000 0.303 204 R C -0.544 175.804 176.300 0.080 0.000 0.987 204 R CA -0.282 55.872 56.100 0.089 0.000 0.881 204 R CB 0.787 31.126 30.300 0.065 0.000 1.177 204 R HN 0.859 nan 8.270 nan 0.000 0.451 205 E N 2.656 122.900 120.200 0.074 0.000 2.722 205 E HA -0.250 4.089 4.350 -0.019 0.000 0.265 205 E C 0.543 177.176 176.600 0.055 0.000 1.081 205 E CA 1.260 57.692 56.400 0.053 0.000 0.781 205 E CB -1.289 28.434 29.700 0.038 0.000 1.372 205 E HN 1.196 nan 8.360 nan 0.000 0.423 206 G N -0.366 108.487 108.800 0.089 0.000 2.199 206 G HA2 -0.338 3.611 3.960 -0.019 0.000 0.254 206 G HA3 -0.338 3.611 3.960 -0.019 0.000 0.254 206 G C 0.237 175.221 174.900 0.139 0.000 0.982 206 G CA 0.809 45.964 45.100 0.092 0.000 0.632 206 G HN 0.220 nan 8.290 nan 0.000 0.529 207 K N 0.774 121.237 120.400 0.106 0.000 2.138 207 K HA 0.687 4.996 4.320 -0.019 0.000 0.263 207 K C 0.403 176.978 176.600 -0.042 0.000 0.965 207 K CA 0.022 56.329 56.287 0.033 0.000 0.868 207 K CB 1.902 34.393 32.500 -0.014 0.000 1.083 207 K HN 0.475 nan 8.250 nan 0.000 0.443 208 A N 2.178 124.871 122.820 -0.212 0.000 2.409 208 A HA 0.418 4.727 4.320 -0.019 0.000 0.262 208 A C 0.023 177.461 177.584 -0.243 0.000 1.113 208 A CA -0.385 51.343 52.037 -0.514 0.000 0.790 208 A CB 0.025 18.549 19.000 -0.793 0.000 1.046 208 A HN 0.542 nan 8.150 nan 0.000 0.496 209 V N 0.640 120.508 119.914 -0.076 0.000 3.147 209 V HA 0.732 4.840 4.120 -0.019 0.000 0.306 209 V C -0.823 175.362 176.094 0.151 0.000 1.209 209 V CA -0.842 61.516 62.300 0.096 0.000 1.023 209 V CB 1.376 33.242 31.823 0.071 0.000 1.059 209 V HN 0.992 nan 8.190 nan 0.000 0.435 210 H N 0.002 119.194 119.070 0.203 0.000 2.768 210 H HA 0.663 5.209 4.556 -0.016 0.000 0.371 210 H C -0.648 174.764 175.328 0.140 0.000 1.151 210 H CA -0.895 55.204 56.048 0.085 0.000 1.165 210 H CB 2.282 31.952 29.762 -0.154 0.000 1.722 210 H HN 0.839 nan 8.280 nan 0.000 0.543 211 V N 2.791 122.882 119.914 0.295 0.000 2.694 211 V HA -0.023 4.086 4.120 -0.019 0.000 0.306 211 V C -0.184 176.025 176.094 0.191 0.000 1.054 211 V CA 0.474 62.910 62.300 0.226 0.000 1.161 211 V CB 0.588 32.552 31.823 0.236 0.000 0.916 211 V HN 0.765 nan 8.190 nan 0.000 0.490 212 S N 8.261 124.059 115.700 0.163 0.000 2.610 212 S HA 0.504 4.962 4.470 -0.019 0.000 0.273 212 S C -2.265 172.419 174.600 0.140 0.000 1.274 212 S CA -0.750 57.529 58.200 0.132 0.000 1.023 212 S CB 1.107 64.366 63.200 0.100 0.000 0.962 212 S HN 0.892 nan 8.310 nan 0.000 0.523 213 P HA 0.471 nan 4.420 nan 0.000 0.272 213 P C -0.171 177.182 177.300 0.087 0.000 1.223 213 P CA -0.232 62.915 63.100 0.079 0.000 0.784 213 P CB 0.587 32.312 31.700 0.042 0.000 0.923 214 G N -0.530 108.317 108.800 0.077 0.000 2.623 214 G HA2 0.541 4.489 3.960 -0.019 0.000 0.290 214 G HA3 0.541 4.489 3.960 -0.019 0.000 0.290 214 G C -1.463 173.443 174.900 0.011 0.000 1.437 214 G CA -0.445 44.701 45.100 0.076 0.000 0.798 214 G HN 0.547 nan 8.290 nan 0.000 0.488 215 A N -0.046 122.767 122.820 -0.013 0.000 2.477 215 A HA 0.574 4.883 4.320 -0.019 0.000 0.246 215 A C 1.386 178.927 177.584 -0.072 0.000 1.078 215 A CA 0.373 52.378 52.037 -0.053 0.000 0.770 215 A CB -0.346 18.610 19.000 -0.073 0.000 1.011 215 A HN 1.741 nan 8.150 nan 0.000 0.494 216 L N 0.370 121.515 121.223 -0.129 0.000 4.179 216 L HA -0.314 4.014 4.340 -0.019 0.000 0.418 216 L C 1.189 177.860 176.870 -0.333 0.000 1.168 216 L CA 0.700 55.416 54.840 -0.208 0.000 0.972 216 L CB -1.775 40.217 42.059 -0.112 0.000 2.005 216 L HN 1.008 nan 8.230 nan 0.000 0.935 217 D N 0.235 120.405 120.400 -0.383 0.000 2.144 217 D HA -0.121 4.507 4.640 -0.019 0.000 0.200 217 D C 1.939 177.816 176.300 -0.705 0.000 0.978 217 D CA 1.410 54.911 54.000 -0.832 0.000 0.833 217 D CB -0.055 40.418 40.800 -0.544 0.000 0.961 217 D HN 0.450 nan 8.370 nan 0.000 0.470 218 A N 0.892 123.473 122.820 -0.398 0.000 1.877 218 A HA -0.191 4.117 4.320 -0.019 0.000 0.216 218 A C 2.091 179.515 177.584 -0.268 0.000 1.186 218 A CA 1.786 53.684 52.037 -0.231 0.000 0.620 218 A CB -0.661 18.296 19.000 -0.072 0.000 0.822 218 A HN 0.190 nan 8.150 nan 0.000 0.443 219 E N -0.358 119.477 120.200 -0.608 0.000 2.274 219 E HA 0.130 4.469 4.350 -0.019 0.000 0.194 219 E C 1.726 178.171 176.600 -0.259 0.000 0.996 219 E CA 1.139 57.109 56.400 -0.718 0.000 0.840 219 E CB -0.174 28.975 29.700 -0.918 0.000 0.772 219 E HN 0.608 nan 8.360 nan 0.000 0.491 220 A N -0.648 122.015 122.820 -0.262 0.000 2.074 220 A HA 0.162 4.470 4.320 -0.019 0.000 0.200 220 A C 0.704 178.333 177.584 0.076 0.000 1.335 220 A CA 0.330 52.333 52.037 -0.058 0.000 0.922 220 A CB 0.138 19.169 19.000 0.050 0.000 0.972 220 A HN 0.358 nan 8.150 nan 0.000 0.475 221 Y N -4.076 116.244 120.300 0.033 0.000 3.022 221 Y HA 0.448 4.986 4.550 -0.020 0.000 0.275 221 Y C 0.805 176.724 175.900 0.032 0.000 1.071 221 Y CA -0.485 57.648 58.100 0.056 0.000 1.276 221 Y CB -0.434 38.067 38.460 0.068 0.000 1.325 221 Y HN 0.010 nan 8.280 nan 0.000 0.594 222 G N 1.087 109.761 108.800 -0.210 0.000 3.448 222 G HA2 0.424 4.372 3.960 -0.019 0.000 0.261 222 G HA3 0.424 4.372 3.960 -0.019 0.000 0.261 222 G C -0.402 174.453 174.900 -0.074 0.000 1.173 222 G CA 0.014 45.036 45.100 -0.130 0.000 0.835 222 G HN 0.112 nan 8.290 nan 0.000 0.534 223 V N 0.285 120.158 119.914 -0.070 0.000 2.481 223 V HA 0.494 4.602 4.120 -0.019 0.000 0.286 223 V C -0.388 175.602 176.094 -0.174 0.000 1.042 223 V CA -0.738 61.468 62.300 -0.155 0.000 0.928 223 V CB 1.639 33.285 31.823 -0.296 0.000 0.986 223 V HN 0.130 nan 8.190 nan 0.000 0.462 224 K N 2.157 122.422 120.400 -0.225 0.000 2.259 224 K HA 0.832 5.140 4.320 -0.019 0.000 0.252 224 K C -0.510 175.958 176.600 -0.220 0.000 0.936 224 K CA -0.254 55.898 56.287 -0.225 0.000 0.810 224 K CB 2.044 34.325 32.500 -0.365 0.000 1.143 224 K HN 0.704 nan 8.250 nan 0.000 0.427 225 S N -0.190 115.446 115.700 -0.107 0.000 2.656 225 S HA 0.644 5.103 4.470 -0.019 0.000 0.273 225 S C -1.238 173.417 174.600 0.092 0.000 1.168 225 S CA -0.706 57.435 58.200 -0.098 0.000 0.817 225 S CB 0.978 64.087 63.200 -0.153 0.000 1.146 225 S HN 0.700 nan 8.310 nan 0.000 0.475 226 T N -0.097 114.502 114.554 0.074 0.000 2.936 226 T HA 0.544 4.882 4.350 -0.019 0.000 0.282 226 T C 1.143 175.942 174.700 0.164 0.000 1.003 226 T CA -0.552 61.642 62.100 0.156 0.000 1.005 226 T CB 0.784 69.680 68.868 0.047 0.000 1.097 226 T HN 0.383 nan 8.240 nan 0.000 0.532 227 I N 0.685 121.368 120.570 0.189 0.000 2.493 227 I HA -0.025 4.133 4.170 -0.019 0.000 0.254 227 I C 2.292 178.542 176.117 0.222 0.000 1.160 227 I CA 1.328 62.755 61.300 0.211 0.000 1.445 227 I CB -0.625 37.526 38.000 0.252 0.000 1.086 227 I HN 0.780 nan 8.210 nan 0.000 0.433 228 E N -0.101 120.120 120.200 0.036 0.000 2.046 228 E HA -0.200 4.138 4.350 -0.019 0.000 0.190 228 E C 1.623 178.299 176.600 0.127 0.000 0.982 228 E CA 1.342 57.761 56.400 0.032 0.000 0.800 228 E CB -0.174 29.404 29.700 -0.204 0.000 0.756 228 E HN 0.456 nan 8.360 nan 0.000 0.449 229 D N 0.273 120.716 120.400 0.071 0.000 2.144 229 D HA -0.112 4.516 4.640 -0.019 0.000 0.200 229 D C 1.836 178.244 176.300 0.180 0.000 0.978 229 D CA 0.899 54.944 54.000 0.074 0.000 0.833 229 D CB 0.001 40.772 40.800 -0.049 0.000 0.961 229 D HN 0.059 nan 8.370 nan 0.000 0.470 230 M N 0.261 119.986 119.600 0.208 0.000 2.175 230 M HA 0.018 4.486 4.480 -0.019 0.000 0.264 230 M C 2.215 178.689 176.300 0.290 0.000 1.063 230 M CA 0.669 56.151 55.300 0.304 0.000 1.119 230 M CB -1.104 31.654 32.600 0.264 0.000 1.377 230 M HN -0.021 nan 8.290 nan 0.000 0.415 231 A N -0.229 122.736 122.820 0.241 0.000 1.902 231 A HA -0.180 4.129 4.320 -0.019 0.000 0.217 231 A C 2.401 180.049 177.584 0.107 0.000 1.181 231 A CA 1.774 53.907 52.037 0.161 0.000 0.623 231 A CB -0.660 18.459 19.000 0.199 0.000 0.818 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 R N -1.390 119.202 120.500 0.153 0.000 2.092 232 R HA -0.143 4.185 4.340 -0.019 0.000 0.231 232 R C 2.133 178.527 176.300 0.158 0.000 1.119 232 R CA 1.334 57.504 56.100 0.116 0.000 0.970 232 R CB -0.355 30.020 30.300 0.125 0.000 0.864 232 R HN 0.841 nan 8.270 nan 0.000 0.440 233 W N 0.540 121.858 121.300 0.030 0.000 2.363 233 W HA -0.184 4.465 4.660 -0.018 0.000 0.296 233 W C 1.296 177.756 176.519 -0.098 0.000 1.212 233 W CA 1.083 58.438 57.345 0.016 0.000 1.260 233 W CB 0.012 29.534 29.460 0.103 0.000 1.131 233 W HN -0.045 nan 8.180 nan 0.000 0.530 234 V N 1.600 121.448 119.914 -0.110 0.000 2.295 234 V HA -0.343 3.765 4.120 -0.019 0.000 0.246 234 V C 2.415 178.176 176.094 -0.555 0.000 1.049 234 V CA 2.345 64.386 62.300 -0.431 0.000 1.024 234 V CB -1.043 30.655 31.823 -0.209 0.000 0.648 234 V HN 0.238 nan 8.190 nan 0.000 0.447 235 Q N -0.265 119.350 119.800 -0.308 0.000 2.181 235 Q HA -0.178 4.151 4.340 -0.019 0.000 0.205 235 Q C 2.453 178.258 176.000 -0.325 0.000 0.980 235 Q CA 1.851 57.484 55.803 -0.284 0.000 0.862 235 Q CB -0.310 28.332 28.738 -0.160 0.000 0.905 235 Q HN 0.571 nan 8.270 nan 0.000 0.429 236 S N 0.886 116.398 115.700 -0.313 0.000 2.383 236 S HA -0.071 4.387 4.470 -0.019 0.000 0.227 236 S C 1.554 175.880 174.600 -0.457 0.000 1.026 236 S CA 0.864 58.885 58.200 -0.298 0.000 0.981 236 S CB -0.122 62.963 63.200 -0.192 0.000 0.818 236 S HN 0.384 nan 8.310 nan 0.000 0.472 237 N N 0.972 119.223 118.700 -0.748 0.000 2.416 237 N HA 0.143 4.871 4.740 -0.019 0.000 0.177 237 N C 1.535 176.535 175.510 -0.850 0.000 1.036 237 N CA 0.407 52.927 53.050 -0.884 0.000 0.901 237 N CB -0.066 37.634 38.487 -1.312 0.000 0.976 237 N HN 0.335 nan 8.380 nan 0.000 0.444 238 L N 1.371 122.095 121.223 -0.831 0.000 2.044 238 L HA -0.058 4.270 4.340 -0.019 0.000 0.205 238 L C 1.373 178.060 176.870 -0.305 0.000 1.075 238 L CA 1.066 55.583 54.840 -0.539 0.000 0.747 238 L CB -0.077 41.715 42.059 -0.445 0.000 0.903 238 L HN 0.074 nan 8.230 nan 0.000 0.435 239 K N 0.388 120.618 120.400 -0.282 0.000 2.762 239 K HA 0.283 4.591 4.320 -0.019 0.000 0.180 239 K C -2.123 174.376 176.600 -0.168 0.000 1.067 239 K CA -1.247 54.926 56.287 -0.189 0.000 0.973 239 K CB -0.138 32.269 32.500 -0.156 0.000 1.290 239 K HN -0.003 nan 8.250 nan 0.000 0.604 240 P HA -0.157 nan 4.420 nan 0.000 0.220 240 P C 1.167 178.416 177.300 -0.085 0.000 1.148 240 P CA 0.670 63.693 63.100 -0.127 0.000 0.803 240 P CB 0.106 31.736 31.700 -0.116 0.000 0.782 241 L N -0.345 120.830 121.223 -0.079 0.000 2.450 241 L HA -0.109 4.220 4.340 -0.019 0.000 0.224 241 L C 1.829 178.666 176.870 -0.055 0.000 1.149 241 L CA 1.091 55.895 54.840 -0.059 0.000 0.816 241 L CB -0.847 41.178 42.059 -0.057 0.000 0.932 241 L HN -0.083 nan 8.230 nan 0.000 0.449 242 D N -0.089 120.272 120.400 -0.065 0.000 2.323 242 D HA 0.047 4.676 4.640 -0.019 0.000 0.209 242 D C 0.620 176.893 176.300 -0.044 0.000 0.973 242 D CA 0.499 54.465 54.000 -0.056 0.000 0.874 242 D CB 0.152 40.911 40.800 -0.068 0.000 0.930 242 D HN 0.116 nan 8.370 nan 0.000 0.521 243 I N 2.202 122.745 120.570 -0.045 0.000 2.517 243 I HA -0.041 4.117 4.170 -0.019 0.000 0.285 243 I C 1.512 177.617 176.117 -0.020 0.000 1.106 243 I CA -0.056 61.228 61.300 -0.027 0.000 1.402 243 I CB 0.383 38.369 38.000 -0.023 0.000 1.399 243 I HN -0.149 nan 8.210 nan 0.000 0.535 244 N N 4.117 122.809 118.700 -0.014 0.000 2.331 244 N HA -0.087 4.642 4.740 -0.019 0.000 0.180 244 N C 0.142 175.647 175.510 -0.009 0.000 1.019 244 N CA 0.602 53.644 53.050 -0.013 0.000 0.881 244 N CB 0.064 38.544 38.487 -0.011 0.000 0.972 244 N HN 0.552 nan 8.380 nan 0.000 0.435 245 E N 1.442 121.639 120.200 -0.004 0.000 2.166 245 E HA 0.080 4.418 4.350 -0.019 0.000 0.279 245 E C 0.822 177.420 176.600 -0.003 0.000 1.095 245 E CA 0.033 56.431 56.400 -0.003 0.000 0.888 245 E CB 0.780 30.481 29.700 0.002 0.000 1.041 245 E HN 0.131 nan 8.360 nan 0.000 0.414 246 K N 1.306 121.703 120.400 -0.005 0.000 2.000 246 K HA -0.236 4.073 4.320 -0.019 0.000 0.218 246 K C 2.041 178.642 176.600 0.001 0.000 1.053 246 K CA 2.169 58.454 56.287 -0.004 0.000 0.946 246 K CB -0.486 32.011 32.500 -0.005 0.000 0.723 246 K HN 0.638 nan 8.250 nan 0.000 0.446 247 T N 0.491 115.046 114.554 0.002 0.000 2.803 247 T HA -0.153 4.185 4.350 -0.019 0.000 0.269 247 T C 1.862 176.572 174.700 0.016 0.000 1.052 247 T CA 1.229 63.333 62.100 0.007 0.000 1.136 247 T CB -0.260 68.609 68.868 0.001 0.000 0.864 247 T HN 0.100 nan 8.240 nan 0.000 0.467 248 L N 1.067 122.299 121.223 0.016 0.000 2.109 248 L HA 0.122 4.451 4.340 -0.019 0.000 0.207 248 L C 2.766 179.653 176.870 0.029 0.000 1.086 248 L CA 1.768 56.628 54.840 0.033 0.000 0.760 248 L CB -1.057 41.025 42.059 0.038 0.000 0.910 248 L HN 0.428 nan 8.230 nan 0.000 0.437 249 Q N -0.879 118.927 119.800 0.010 0.000 2.030 249 Q HA -0.274 4.054 4.340 -0.019 0.000 0.204 249 Q C 2.221 178.221 176.000 0.001 0.000 0.986 249 Q CA 2.214 58.013 55.803 -0.007 0.000 0.843 249 Q CB -0.218 28.512 28.738 -0.014 0.000 0.904 249 Q HN 0.649 nan 8.270 nan 0.000 0.420 250 Q N -0.545 119.261 119.800 0.010 0.000 2.061 250 Q HA -0.174 4.155 4.340 -0.019 0.000 0.204 250 Q C 2.095 178.120 176.000 0.042 0.000 0.984 250 Q CA 1.359 57.173 55.803 0.020 0.000 0.846 250 Q CB -0.438 28.314 28.738 0.023 0.000 0.902 250 Q HN 0.622 nan 8.270 nan 0.000 0.421 251 G N 1.092 109.924 108.800 0.054 0.000 2.469 251 G HA2 -0.272 3.676 3.960 -0.019 0.000 0.219 251 G HA3 -0.272 3.676 3.960 -0.019 0.000 0.219 251 G C 1.400 176.364 174.900 0.107 0.000 1.150 251 G CA 0.967 46.120 45.100 0.087 0.000 0.763 251 G HN 0.265 nan 8.290 nan 0.000 0.561 252 I N 0.279 120.892 120.570 0.071 0.000 2.226 252 I HA -0.225 3.934 4.170 -0.019 0.000 0.245 252 I C 3.073 179.217 176.117 0.045 0.000 1.100 252 I CA 1.315 62.645 61.300 0.050 0.000 1.374 252 I CB -0.303 37.668 38.000 -0.048 0.000 1.057 252 I HN 0.268 nan 8.210 nan 0.000 0.413 253 Q N 0.502 120.315 119.800 0.021 0.000 2.084 253 Q HA -0.189 4.140 4.340 -0.019 0.000 0.202 253 Q C 2.381 178.414 176.000 0.054 0.000 0.978 253 Q CA 1.387 57.197 55.803 0.011 0.000 0.844 253 Q CB -0.205 28.530 28.738 -0.006 0.000 0.898 253 Q HN 0.511 nan 8.270 nan 0.000 0.426 254 L N 0.216 121.495 121.223 0.093 0.000 2.079 254 L HA -0.190 4.139 4.340 -0.019 0.000 0.210 254 L C 2.394 179.414 176.870 0.251 0.000 1.081 254 L CA 0.910 55.845 54.840 0.157 0.000 0.752 254 L CB -0.506 41.650 42.059 0.162 0.000 0.896 254 L HN 0.237 nan 8.230 nan 0.000 0.433 255 A N -0.986 121.982 122.820 0.247 0.000 2.119 255 A HA -0.156 4.152 4.320 -0.019 0.000 0.217 255 A C 1.975 179.784 177.584 0.375 0.000 1.153 255 A CA 1.006 53.250 52.037 0.344 0.000 0.692 255 A CB -0.209 19.035 19.000 0.406 0.000 0.799 255 A HN 0.501 nan 8.150 nan 0.000 0.458 256 Q N 0.035 119.964 119.800 0.216 0.000 2.220 256 Q HA 0.204 4.533 4.340 -0.019 0.000 0.205 256 Q C -0.218 175.795 176.000 0.022 0.000 0.865 256 Q CA -0.318 55.552 55.803 0.113 0.000 0.960 256 Q CB 0.462 29.191 28.738 -0.014 0.000 1.097 256 Q HN 0.473 nan 8.270 nan 0.000 0.493 257 S N 0.821 116.518 115.700 -0.005 0.000 2.592 257 S HA 0.286 4.744 4.470 -0.019 0.000 0.271 257 S C 0.062 174.423 174.600 -0.398 0.000 1.326 257 S CA -0.347 57.689 58.200 -0.273 0.000 1.024 257 S CB 0.697 63.634 63.200 -0.438 0.000 0.921 257 S HN 0.228 nan 8.310 nan 0.000 0.527 258 R N 1.417 121.658 120.500 -0.431 0.000 2.204 258 R HA 0.250 4.578 4.340 -0.019 0.000 0.341 258 R C -0.353 175.729 176.300 -0.365 0.000 1.035 258 R CA -0.126 55.826 56.100 -0.248 0.000 0.887 258 R CB 0.390 30.533 30.300 -0.262 0.000 1.114 258 R HN 0.689 nan 8.270 nan 0.000 0.473 259 Y N 0.740 121.051 120.300 0.019 0.000 2.389 259 Y HA 0.137 4.676 4.550 -0.019 0.000 0.292 259 Y C 0.169 175.802 175.900 -0.444 0.000 1.117 259 Y CA 0.315 58.275 58.100 -0.235 0.000 1.195 259 Y CB 0.474 38.813 38.460 -0.202 0.000 1.076 259 Y HN 0.455 nan 8.280 nan 0.000 0.548 260 W N -0.352 121.127 121.300 0.299 0.000 3.083 260 W HA 0.563 5.212 4.660 -0.019 0.000 0.333 260 W C -0.906 175.735 176.519 0.204 0.000 1.217 260 W CA -1.044 56.434 57.345 0.222 0.000 1.170 260 W CB 1.101 30.677 29.460 0.194 0.000 1.437 260 W HN -0.453 nan 8.180 nan 0.000 0.557 261 Q N 1.164 121.176 119.800 0.352 0.000 2.356 261 Q HA 0.672 5.001 4.340 -0.019 0.000 0.270 261 Q C -1.373 174.655 176.000 0.047 0.000 1.058 261 Q CA -0.494 55.337 55.803 0.046 0.000 0.802 261 Q CB 2.538 31.200 28.738 -0.126 0.000 1.303 261 Q HN 0.453 nan 8.270 nan 0.000 0.444 262 T N 2.559 117.091 114.554 -0.037 0.000 3.050 262 T HA 0.600 4.938 4.350 -0.019 0.000 0.310 262 T C 0.204 174.864 174.700 -0.067 0.000 0.978 262 T CA 0.776 62.864 62.100 -0.020 0.000 1.013 262 T CB 0.528 69.407 68.868 0.019 0.000 1.000 262 T HN 1.088 nan 8.240 nan 0.000 0.447 263 G N 5.395 114.151 108.800 -0.073 0.000 2.556 263 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.283 263 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.283 263 G C 0.017 174.838 174.900 -0.132 0.000 1.177 263 G CA 0.703 45.756 45.100 -0.079 0.000 0.978 263 G HN 1.011 nan 8.290 nan 0.000 0.554 264 D N -0.225 120.101 120.400 -0.123 0.000 2.525 264 D HA 0.481 5.109 4.640 -0.019 0.000 0.229 264 D C 0.868 177.055 176.300 -0.188 0.000 1.202 264 D CA -0.035 53.870 54.000 -0.159 0.000 0.828 264 D CB 0.385 41.137 40.800 -0.081 0.000 1.008 264 D HN 0.511 nan 8.370 nan 0.000 0.493 265 M N 1.012 120.492 119.600 -0.199 0.000 2.508 265 M HA 0.425 4.893 4.480 -0.019 0.000 0.327 265 M C -1.731 174.456 176.300 -0.188 0.000 1.160 265 M CA -0.633 54.624 55.300 -0.073 0.000 0.980 265 M CB 1.652 34.295 32.600 0.072 0.000 1.693 265 M HN -0.054 nan 8.290 nan 0.000 0.452 266 Y N 1.763 122.173 120.300 0.183 0.000 2.364 266 Y HA 0.373 4.912 4.550 -0.019 0.000 0.340 266 Y C -0.260 175.805 175.900 0.275 0.000 0.975 266 Y CA -0.670 57.552 58.100 0.203 0.000 1.089 266 Y CB 1.637 40.180 38.460 0.139 0.000 1.192 266 Y HN 0.575 nan 8.280 nan 0.000 0.454 267 Q N 2.142 122.235 119.800 0.488 0.000 2.296 267 Q HA 0.542 4.870 4.340 -0.019 0.000 0.257 267 Q C -0.034 176.281 176.000 0.525 0.000 0.942 267 Q CA -0.176 55.923 55.803 0.493 0.000 0.939 267 Q CB 1.077 30.126 28.738 0.517 0.000 1.198 267 Q HN 0.889 nan 8.270 nan 0.000 0.429 268 G N 2.721 111.802 108.800 0.468 0.000 2.702 268 G HA2 0.483 4.432 3.960 -0.019 0.000 0.254 268 G HA3 0.483 4.432 3.960 -0.019 0.000 0.254 268 G C -0.933 174.168 174.900 0.336 0.000 1.380 268 G CA -0.865 44.538 45.100 0.505 0.000 1.042 268 G HN 0.601 nan 8.290 nan 0.000 0.557 269 L N 1.340 122.730 121.223 0.279 0.000 2.302 269 L HA 0.419 4.748 4.340 -0.019 0.000 0.285 269 L C 1.421 178.358 176.870 0.111 0.000 1.090 269 L CA 0.639 55.508 54.840 0.048 0.000 0.866 269 L CB 0.300 42.383 42.059 0.039 0.000 1.244 269 L HN 1.063 nan 8.230 nan 0.000 0.435 270 G N 2.150 110.984 108.800 0.057 0.000 3.909 270 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.218 270 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.218 270 G C -0.014 174.954 174.900 0.114 0.000 1.404 270 G CA -0.250 44.879 45.100 0.048 0.000 0.905 270 G HN 0.496 nan 8.290 nan 0.000 0.589 271 W N 2.256 123.701 121.300 0.242 0.000 2.137 271 W HA 0.586 5.235 4.660 -0.019 0.000 0.344 271 W C 0.769 177.454 176.519 0.278 0.000 1.286 271 W CA -0.110 57.376 57.345 0.235 0.000 1.240 271 W CB 0.411 29.976 29.460 0.174 0.000 1.141 271 W HN 0.318 nan 8.180 nan 0.000 0.579 272 E N 1.538 122.101 120.200 0.605 0.000 2.222 272 E HA 0.507 4.845 4.350 -0.019 0.000 0.267 272 E C -0.893 176.002 176.600 0.492 0.000 0.884 272 E CA -1.070 55.651 56.400 0.536 0.000 0.764 272 E CB 1.647 31.672 29.700 0.542 0.000 1.169 272 E HN 0.149 nan 8.360 nan 0.000 0.413 273 M N 2.274 122.104 119.600 0.383 0.000 2.518 273 M HA 0.483 4.952 4.480 -0.019 0.000 0.300 273 M C -1.455 175.050 176.300 0.342 0.000 1.175 273 M CA -0.423 55.038 55.300 0.268 0.000 0.890 273 M CB 1.634 34.324 32.600 0.150 0.000 1.710 273 M HN 0.300 nan 8.290 nan 0.000 0.453 274 L N 0.716 122.108 121.223 0.281 0.000 2.388 274 L HA 0.531 4.860 4.340 -0.019 0.000 0.264 274 L C -0.627 176.407 176.870 0.273 0.000 0.998 274 L CA -0.629 54.385 54.840 0.289 0.000 0.817 274 L CB 1.867 44.008 42.059 0.137 0.000 1.338 274 L HN 0.571 nan 8.230 nan 0.000 0.414 275 D N 1.170 121.728 120.400 0.262 0.000 2.424 275 D HA -0.017 4.612 4.640 -0.019 0.000 0.244 275 D C -0.982 175.453 176.300 0.225 0.000 1.134 275 D CA 0.292 54.414 54.000 0.203 0.000 0.881 275 D CB 1.186 42.080 40.800 0.157 0.000 1.191 275 D HN 0.360 nan 8.370 nan 0.000 0.445 276 W N 4.730 126.078 121.300 0.081 0.000 2.551 276 W HA 0.286 4.935 4.660 -0.019 0.000 0.330 276 W C -2.294 174.265 176.519 0.067 0.000 1.063 276 W CA -1.885 55.520 57.345 0.100 0.000 1.222 276 W CB 1.178 30.719 29.460 0.135 0.000 1.349 276 W HN 0.234 nan 8.180 nan 0.000 0.536 277 P HA 0.099 nan 4.420 nan 0.000 0.269 277 P C -1.066 175.899 177.300 -0.557 0.000 1.215 277 P CA 0.003 62.327 63.100 -1.293 0.000 0.780 277 P CB 2.116 33.284 31.700 -0.887 0.000 0.898 278 V N 1.758 121.363 119.914 -0.516 0.000 2.960 278 V HA 0.358 4.467 4.120 -0.019 0.000 0.315 278 V C -0.269 175.640 176.094 -0.308 0.000 1.087 278 V CA -0.985 61.173 62.300 -0.236 0.000 0.982 278 V CB 1.977 33.732 31.823 -0.113 0.000 1.039 278 V HN 0.710 nan 8.190 nan 0.000 0.437 279 N N 5.128 123.645 118.700 -0.304 0.000 2.422 279 N HA 0.417 5.146 4.740 -0.019 0.000 0.264 279 N C -1.938 173.247 175.510 -0.542 0.000 1.063 279 N CA -1.526 51.302 53.050 -0.371 0.000 0.959 279 N CB 1.852 40.183 38.487 -0.262 0.000 1.087 279 N HN 0.290 nan 8.380 nan 0.000 0.483 280 P HA -0.141 nan 4.420 nan 0.000 0.215 280 P C 0.312 177.277 177.300 -0.559 0.000 1.163 280 P CA 1.419 63.885 63.100 -1.056 0.000 0.894 280 P CB 0.189 30.999 31.700 -1.484 0.000 0.791 281 D N -1.351 118.796 120.400 -0.422 0.000 2.190 281 D HA -0.152 4.476 4.640 -0.019 0.000 0.200 281 D C 2.087 178.258 176.300 -0.215 0.000 0.992 281 D CA 1.398 55.240 54.000 -0.263 0.000 0.854 281 D CB -0.765 39.910 40.800 -0.208 0.000 0.936 281 D HN 0.085 nan 8.370 nan 0.000 0.462 282 S N -0.567 114.990 115.700 -0.238 0.000 2.406 282 S HA -0.070 4.389 4.470 -0.019 0.000 0.228 282 S C 1.869 176.374 174.600 -0.157 0.000 1.020 282 S CA 0.825 58.918 58.200 -0.178 0.000 0.965 282 S CB -0.192 62.902 63.200 -0.177 0.000 0.798 282 S HN 0.437 nan 8.310 nan 0.000 0.488 283 I N -1.987 118.445 120.570 -0.229 0.000 3.035 283 I HA 0.197 4.355 4.170 -0.019 0.000 0.271 283 I C 1.895 177.973 176.117 -0.066 0.000 1.190 283 I CA 0.406 61.615 61.300 -0.152 0.000 1.472 283 I CB -0.370 37.412 38.000 -0.364 0.000 1.116 283 I HN 0.180 nan 8.210 nan 0.000 0.443 284 I N 2.770 123.250 120.570 -0.150 0.000 2.188 284 I HA -0.165 3.993 4.170 -0.019 0.000 0.237 284 I C 3.221 179.291 176.117 -0.079 0.000 1.073 284 I CA 1.771 63.007 61.300 -0.107 0.000 1.359 284 I CB -1.165 36.746 38.000 -0.148 0.000 1.083 284 I HN 0.416 nan 8.210 nan 0.000 0.412 285 N N 1.165 119.809 118.700 -0.094 0.000 2.223 285 N HA -0.115 4.613 4.740 -0.019 0.000 0.185 285 N C 2.028 177.507 175.510 -0.051 0.000 1.016 285 N CA 1.427 54.434 53.050 -0.071 0.000 0.863 285 N CB -1.475 36.965 38.487 -0.079 0.000 0.983 285 N HN 0.523 nan 8.380 nan 0.000 0.429 286 G N -0.066 108.709 108.800 -0.043 0.000 2.471 286 G HA2 -0.062 3.886 3.960 -0.019 0.000 0.219 286 G HA3 -0.062 3.886 3.960 -0.019 0.000 0.219 286 G C 1.882 176.789 174.900 0.013 0.000 1.125 286 G CA 1.782 46.876 45.100 -0.010 0.000 0.775 286 G HN 0.848 nan 8.290 nan 0.000 0.548 287 S N -0.357 115.351 115.700 0.015 0.000 2.496 287 S HA 0.028 4.486 4.470 -0.019 0.000 0.224 287 S C 0.823 175.389 174.600 -0.056 0.000 0.996 287 S CA 0.016 58.215 58.200 -0.001 0.000 0.927 287 S CB -0.021 63.185 63.200 0.010 0.000 0.774 287 S HN 0.259 nan 8.310 nan 0.000 0.524 288 D N 2.465 122.834 120.400 -0.053 0.000 2.472 288 D HA -0.022 4.606 4.640 -0.019 0.000 0.237 288 D C -0.377 175.885 176.300 -0.063 0.000 1.141 288 D CA 0.385 54.350 54.000 -0.058 0.000 0.875 288 D CB 0.100 40.873 40.800 -0.045 0.000 1.192 288 D HN 0.386 nan 8.370 nan 0.000 0.450 289 N N 2.359 121.022 118.700 -0.062 0.000 3.167 289 N HA 0.045 4.774 4.740 -0.019 0.000 0.318 289 N C 0.626 176.114 175.510 -0.037 0.000 1.268 289 N CA -0.022 52.991 53.050 -0.061 0.000 1.197 289 N CB 0.139 38.596 38.487 -0.050 0.000 1.464 289 N HN 0.457 nan 8.380 nan 0.000 0.555 290 K N -0.195 120.184 120.400 -0.036 0.000 2.601 290 K HA 0.211 4.520 4.320 -0.019 0.000 0.214 290 K C 0.932 177.517 176.600 -0.023 0.000 1.628 290 K CA -0.124 56.150 56.287 -0.022 0.000 1.036 290 K CB 0.055 32.542 32.500 -0.021 0.000 1.352 290 K HN 0.142 nan 8.250 nan 0.000 0.607 291 I N -0.417 120.133 120.570 -0.034 0.000 3.673 291 I HA 0.177 4.336 4.170 -0.019 0.000 0.281 291 I C 2.707 178.801 176.117 -0.039 0.000 1.182 291 I CA 0.944 62.226 61.300 -0.031 0.000 1.391 291 I CB 0.868 38.850 38.000 -0.029 0.000 1.383 291 I HN 0.233 nan 8.210 nan 0.000 0.456 292 A N 1.302 124.081 122.820 -0.068 0.000 1.978 292 A HA -0.109 4.199 4.320 -0.019 0.000 0.220 292 A C 2.081 179.572 177.584 -0.156 0.000 1.170 292 A CA 1.511 53.471 52.037 -0.127 0.000 0.636 292 A CB -0.613 18.267 19.000 -0.200 0.000 0.810 292 A HN 0.438 nan 8.150 nan 0.000 0.448 293 L N -1.394 119.771 121.223 -0.097 0.000 2.554 293 L HA 0.286 4.615 4.340 -0.019 0.000 0.225 293 L C 1.406 178.299 176.870 0.038 0.000 1.104 293 L CA 0.014 54.841 54.840 -0.022 0.000 0.866 293 L CB -0.503 41.553 42.059 -0.005 0.000 1.047 293 L HN 0.318 nan 8.230 nan 0.000 0.468 294 A N 1.073 123.904 122.820 0.018 0.000 2.386 294 A HA 0.547 4.855 4.320 -0.019 0.000 0.246 294 A C 0.532 178.140 177.584 0.040 0.000 1.089 294 A CA 0.102 52.158 52.037 0.033 0.000 0.790 294 A CB 0.182 19.187 19.000 0.008 0.000 1.042 294 A HN 0.230 nan 8.150 nan 0.000 0.497 295 A N 1.639 124.488 122.820 0.049 0.000 2.409 295 A HA 0.590 4.899 4.320 -0.019 0.000 0.262 295 A C 0.411 177.923 177.584 -0.120 0.000 1.113 295 A CA -0.237 51.795 52.037 -0.007 0.000 0.790 295 A CB 0.101 19.130 19.000 0.048 0.000 1.046 295 A HN 0.749 nan 8.150 nan 0.000 0.496 296 R N 2.492 122.885 120.500 -0.178 0.000 2.584 296 R HA 0.384 4.712 4.340 -0.019 0.000 0.276 296 R C -3.244 172.926 176.300 -0.216 0.000 1.046 296 R CA -1.768 54.233 56.100 -0.166 0.000 0.906 296 R CB 2.048 32.300 30.300 -0.079 0.000 1.215 296 R HN 0.392 nan 8.270 nan 0.000 0.449 297 P HA 0.086 nan 4.420 nan 0.000 0.271 297 P C -0.562 176.684 177.300 -0.089 0.000 1.218 297 P CA -0.439 62.552 63.100 -0.181 0.000 0.780 297 P CB 0.829 32.445 31.700 -0.141 0.000 0.901 298 V N -0.428 119.451 119.914 -0.059 0.000 2.864 298 V HA 0.605 4.714 4.120 -0.019 0.000 0.314 298 V C -0.473 175.752 176.094 0.220 0.000 1.073 298 V CA -1.107 61.239 62.300 0.076 0.000 0.956 298 V CB 2.122 33.955 31.823 0.016 0.000 1.023 298 V HN 0.317 nan 8.190 nan 0.000 0.435 299 K N 2.430 123.001 120.400 0.285 0.000 2.235 299 K HA 0.788 5.097 4.320 -0.019 0.000 0.266 299 K C 0.024 176.856 176.600 0.386 0.000 0.980 299 K CA -0.327 56.121 56.287 0.268 0.000 0.849 299 K CB 1.612 34.201 32.500 0.147 0.000 1.098 299 K HN 1.199 nan 8.250 nan 0.000 0.445 300 A N 4.964 127.975 122.820 0.318 0.000 2.425 300 A HA 0.297 4.605 4.320 -0.019 0.000 0.249 300 A C -0.049 177.480 177.584 -0.092 0.000 1.084 300 A CA -0.326 51.671 52.037 -0.067 0.000 0.781 300 A CB 0.043 18.941 19.000 -0.169 0.000 1.019 300 A HN 0.794 nan 8.150 nan 0.000 0.490 301 I N 2.825 123.266 120.570 -0.215 0.000 2.307 301 I HA 0.181 4.340 4.170 -0.019 0.000 0.287 301 I C -0.280 175.742 176.117 -0.159 0.000 1.054 301 I CA 0.007 61.240 61.300 -0.111 0.000 1.218 301 I CB 0.851 38.807 38.000 -0.074 0.000 1.398 301 I HN 0.544 nan 8.210 nan 0.000 0.475 302 T N 6.368 120.863 114.554 -0.099 0.000 2.801 302 T HA 0.426 4.764 4.350 -0.019 0.000 0.306 302 T C -1.663 173.002 174.700 -0.058 0.000 1.020 302 T CA -1.009 61.041 62.100 -0.084 0.000 0.948 302 T CB 0.860 69.696 68.868 -0.053 0.000 0.962 302 T HN 0.450 nan 8.240 nan 0.000 0.465 303 P HA 0.513 nan 4.420 nan 0.000 0.280 303 P C -3.064 174.160 177.300 -0.126 0.000 1.272 303 P CA -2.221 60.828 63.100 -0.084 0.000 0.819 303 P CB 0.153 31.818 31.700 -0.058 0.000 1.122 304 P HA 0.041 nan 4.420 nan 0.000 0.262 304 P C -0.289 176.857 177.300 -0.256 0.000 1.182 304 P CA 0.519 63.441 63.100 -0.296 0.000 0.761 304 P CB -0.110 31.296 31.700 -0.490 0.000 0.795 305 T N 5.987 120.387 114.554 -0.258 0.000 2.834 305 T HA 0.196 4.535 4.350 -0.019 0.000 0.298 305 T C -2.062 172.501 174.700 -0.229 0.000 0.966 305 T CA -0.976 60.996 62.100 -0.214 0.000 1.141 305 T CB -0.222 68.510 68.868 -0.227 0.000 0.905 305 T HN 0.267 nan 8.240 nan 0.000 0.535 306 P HA 0.192 nan 4.420 nan 0.000 0.270 306 P C -0.421 176.797 177.300 -0.137 0.000 1.223 306 P CA -0.424 62.593 63.100 -0.138 0.000 0.785 306 P CB 0.313 31.957 31.700 -0.094 0.000 0.923 307 A N 2.156 124.910 122.820 -0.110 0.000 2.592 307 A HA 0.021 4.329 4.320 -0.019 0.000 0.250 307 A C 0.124 177.648 177.584 -0.101 0.000 1.017 307 A CA 0.324 52.301 52.037 -0.100 0.000 0.794 307 A CB -0.838 18.118 19.000 -0.072 0.000 0.917 307 A HN 0.359 nan 8.150 nan 0.000 0.515 308 V N 6.050 125.895 119.914 -0.114 0.000 2.385 308 V HA 0.131 4.239 4.120 -0.019 0.000 0.269 308 V C 1.555 177.607 176.094 -0.070 0.000 1.043 308 V CA -0.238 62.005 62.300 -0.096 0.000 0.906 308 V CB 0.750 32.502 31.823 -0.120 0.000 0.995 308 V HN 1.055 nan 8.190 nan 0.000 0.467 309 R N 3.475 123.942 120.500 -0.054 0.000 2.096 309 R HA -0.046 4.282 4.340 -0.019 0.000 0.235 309 R C 1.291 177.573 176.300 -0.030 0.000 1.127 309 R CA 1.352 57.422 56.100 -0.050 0.000 0.968 309 R CB -0.019 30.253 30.300 -0.046 0.000 0.861 309 R HN 0.755 nan 8.270 nan 0.000 0.440 310 A N 1.442 124.272 122.820 0.016 0.000 2.990 310 A HA 0.289 4.598 4.320 -0.019 0.000 0.282 310 A C -0.624 177.046 177.584 0.143 0.000 1.688 310 A CA 0.103 52.204 52.037 0.107 0.000 1.391 310 A CB 0.132 19.218 19.000 0.144 0.000 1.112 310 A HN 0.073 nan 8.150 nan 0.000 0.588 311 S N 0.651 116.403 115.700 0.086 0.000 2.579 311 S HA 0.568 5.026 4.470 -0.019 0.000 0.272 311 S C -1.250 173.395 174.600 0.076 0.000 1.141 311 S CA -0.607 57.660 58.200 0.112 0.000 0.843 311 S CB 1.259 64.448 63.200 -0.020 0.000 1.122 311 S HN 0.713 nan 8.310 nan 0.000 0.468 312 W N 3.322 124.596 121.300 -0.043 0.000 2.294 312 W HA 0.607 5.256 4.660 -0.020 0.000 0.314 312 W C -1.962 174.375 176.519 -0.303 0.000 1.044 312 W CA -0.546 56.717 57.345 -0.137 0.000 1.284 312 W CB 0.631 30.143 29.460 0.087 0.000 1.231 312 W HN 0.372 nan 8.180 nan 0.000 0.419 313 V N 7.642 127.075 119.914 -0.801 0.000 2.435 313 V HA 0.432 4.540 4.120 -0.019 0.000 0.290 313 V C 0.088 175.758 176.094 -0.706 0.000 1.030 313 V CA -0.249 61.550 62.300 -0.835 0.000 0.881 313 V CB 1.235 32.060 31.823 -1.663 0.000 0.983 313 V HN 0.695 nan 8.190 nan 0.000 0.445 314 H N 2.669 121.665 119.070 -0.122 0.000 2.918 314 H HA 0.877 5.421 4.556 -0.019 0.000 0.303 314 H C -1.094 174.468 175.328 0.390 0.000 1.380 314 H CA -1.301 54.781 56.048 0.057 0.000 1.134 314 H CB 2.132 31.934 29.762 0.066 0.000 1.842 314 H HN 0.485 nan 8.280 nan 0.000 0.533 315 K N 0.933 121.384 120.400 0.085 0.000 2.600 315 K HA 0.245 4.553 4.320 -0.019 0.000 0.262 315 K C -1.594 175.071 176.600 0.109 0.000 0.935 315 K CA -0.155 56.159 56.287 0.045 0.000 0.866 315 K CB 2.159 34.701 32.500 0.071 0.000 1.354 315 K HN 0.935 nan 8.250 nan 0.000 0.419 316 T N -0.083 114.569 114.554 0.163 0.000 2.927 316 T HA 0.879 5.217 4.350 -0.019 0.000 0.281 316 T C 0.256 175.057 174.700 0.169 0.000 0.998 316 T CA -0.430 61.822 62.100 0.253 0.000 1.019 316 T CB 1.662 70.596 68.868 0.109 0.000 1.061 316 T HN 0.677 nan 8.240 nan 0.000 0.518 317 G N -0.764 108.139 108.800 0.172 0.000 2.733 317 G HA2 0.764 4.713 3.960 -0.019 0.000 0.297 317 G HA3 0.764 4.713 3.960 -0.019 0.000 0.297 317 G C -1.557 173.440 174.900 0.162 0.000 1.422 317 G CA -0.591 44.616 45.100 0.178 0.000 0.942 317 G HN 1.195 nan 8.290 nan 0.000 0.510 318 A N 0.368 123.286 122.820 0.164 0.000 2.589 318 A HA 0.951 5.260 4.320 -0.019 0.000 0.296 318 A C -0.146 177.534 177.584 0.159 0.000 1.062 318 A CA 0.089 52.224 52.037 0.165 0.000 0.686 318 A CB 1.529 20.588 19.000 0.099 0.000 1.282 318 A HN 1.894 nan 8.150 nan 0.000 0.404 319 T N -1.645 113.039 114.554 0.217 0.000 2.858 319 T HA 0.642 4.981 4.350 -0.019 0.000 0.285 319 T C 1.298 176.110 174.700 0.188 0.000 1.052 319 T CA 0.101 62.312 62.100 0.185 0.000 1.009 319 T CB 1.190 70.224 68.868 0.277 0.000 1.241 319 T HN 1.630 nan 8.240 nan 0.000 0.542 320 G N -0.361 108.528 108.800 0.149 0.000 2.450 320 G HA2 0.107 4.055 3.960 -0.019 0.000 0.220 320 G HA3 0.107 4.055 3.960 -0.019 0.000 0.220 320 G C 1.190 176.182 174.900 0.154 0.000 1.130 320 G CA 0.669 45.844 45.100 0.125 0.000 0.760 320 G HN 1.135 nan 8.290 nan 0.000 0.557 321 G N -1.369 107.573 108.800 0.236 0.000 3.044 321 G HA2 0.442 4.391 3.960 -0.019 0.000 0.223 321 G HA3 0.442 4.391 3.960 -0.019 0.000 0.223 321 G C -0.239 174.684 174.900 0.039 0.000 1.123 321 G CA -0.424 44.754 45.100 0.130 0.000 0.765 321 G HN 0.200 nan 8.290 nan 0.000 0.546 322 F N -0.192 119.890 119.950 0.219 0.000 2.563 322 F HA 0.690 5.204 4.527 -0.020 0.000 0.316 322 F C 0.357 176.295 175.800 0.230 0.000 1.076 322 F CA -1.222 56.943 58.000 0.274 0.000 0.921 322 F CB 2.498 41.686 39.000 0.314 0.000 1.209 322 F HN -0.020 nan 8.300 nan 0.000 0.462 323 G N 0.911 109.979 108.800 0.448 0.000 2.702 323 G HA2 0.551 4.500 3.960 -0.019 0.000 0.295 323 G HA3 0.551 4.500 3.960 -0.019 0.000 0.295 323 G C -1.278 173.799 174.900 0.295 0.000 1.446 323 G CA -0.625 44.639 45.100 0.273 0.000 0.983 323 G HN 0.737 nan 8.290 nan 0.000 0.520 324 S N 1.081 116.924 115.700 0.239 0.000 2.715 324 S HA 0.879 5.338 4.470 -0.019 0.000 0.307 324 S C -1.312 173.470 174.600 0.304 0.000 1.119 324 S CA -1.051 57.302 58.200 0.255 0.000 0.937 324 S CB 2.397 65.740 63.200 0.239 0.000 1.150 324 S HN 1.115 nan 8.310 nan 0.000 0.521 325 Y N -0.547 119.844 120.300 0.151 0.000 2.409 325 Y HA 0.535 5.073 4.550 -0.020 0.000 0.321 325 Y C -2.130 173.899 175.900 0.215 0.000 1.209 325 Y CA -0.782 57.416 58.100 0.163 0.000 1.086 325 Y CB 1.173 39.722 38.460 0.149 0.000 1.320 325 Y HN 0.755 nan 8.280 nan 0.000 0.440 326 V N 4.781 124.454 119.914 -0.401 0.000 2.588 326 V HA 0.977 5.085 4.120 -0.019 0.000 0.304 326 V C -0.771 175.041 176.094 -0.469 0.000 1.042 326 V CA -0.173 62.017 62.300 -0.182 0.000 0.877 326 V CB 1.515 33.500 31.823 0.269 0.000 0.996 326 V HN 0.995 nan 8.190 nan 0.000 0.425 327 A N 5.035 127.631 122.820 -0.373 0.000 2.488 327 A HA 1.017 5.326 4.320 -0.019 0.000 0.298 327 A C -1.257 176.034 177.584 -0.488 0.000 1.044 327 A CA -0.491 51.179 52.037 -0.612 0.000 0.693 327 A CB 1.676 20.216 19.000 -0.767 0.000 1.272 327 A HN 1.383 nan 8.150 nan 0.000 0.402 328 F N -0.391 119.104 119.950 -0.759 0.000 2.654 328 F HA 0.815 5.330 4.527 -0.020 0.000 0.308 328 F C -1.486 173.965 175.800 -0.583 0.000 1.108 328 F CA -1.234 56.403 58.000 -0.604 0.000 0.957 328 F CB 1.250 39.954 39.000 -0.494 0.000 1.309 328 F HN 0.306 nan 8.300 nan 0.000 0.446 329 I N 3.161 123.544 120.570 -0.313 0.000 2.464 329 I HA 0.317 4.476 4.170 -0.019 0.000 0.277 329 I C -2.068 173.936 176.117 -0.189 0.000 1.040 329 I CA -1.912 59.167 61.300 -0.369 0.000 1.153 329 I CB 1.776 39.401 38.000 -0.625 0.000 1.274 329 I HN 0.415 nan 8.210 nan 0.000 0.469 330 P HA -0.212 nan 4.420 nan 0.000 0.216 330 P C 1.306 178.542 177.300 -0.107 0.000 1.150 330 P CA 1.225 64.286 63.100 -0.064 0.000 0.843 330 P CB 0.292 31.969 31.700 -0.038 0.000 0.787 331 E N -0.559 119.571 120.200 -0.117 0.000 2.347 331 E HA -0.134 4.204 4.350 -0.019 0.000 0.196 331 E C 1.030 177.564 176.600 -0.110 0.000 1.008 331 E CA 0.737 57.083 56.400 -0.091 0.000 0.852 331 E CB 0.034 29.706 29.700 -0.045 0.000 0.783 331 E HN 0.082 nan 8.360 nan 0.000 0.505 332 K N -0.503 119.796 120.400 -0.169 0.000 2.374 332 K HA 0.053 4.362 4.320 -0.019 0.000 0.202 332 K C 0.313 176.811 176.600 -0.170 0.000 1.040 332 K CA 0.846 57.032 56.287 -0.168 0.000 1.085 332 K CB 1.008 33.372 32.500 -0.226 0.000 0.873 332 K HN 0.138 nan 8.250 nan 0.000 0.539 333 E N 0.836 120.940 120.200 -0.160 0.000 2.297 333 E HA -0.201 4.138 4.350 -0.019 0.000 0.228 333 E C -0.461 176.047 176.600 -0.152 0.000 1.213 333 E CA 1.120 57.425 56.400 -0.158 0.000 0.712 333 E CB -2.531 27.071 29.700 -0.162 0.000 1.202 333 E HN 0.198 nan 8.360 nan 0.000 0.376 334 L N -0.942 120.194 121.223 -0.146 0.000 2.410 334 L HA 0.902 5.231 4.340 -0.019 0.000 0.270 334 L C 0.555 177.361 176.870 -0.107 0.000 0.983 334 L CA 0.357 55.133 54.840 -0.107 0.000 0.822 334 L CB 2.147 44.127 42.059 -0.131 0.000 1.285 334 L HN 0.788 nan 8.230 nan 0.000 0.409 335 G N 4.020 112.785 108.800 -0.058 0.000 2.660 335 G HA2 0.630 4.578 3.960 -0.019 0.000 0.290 335 G HA3 0.630 4.578 3.960 -0.019 0.000 0.290 335 G C -2.214 172.680 174.900 -0.009 0.000 1.432 335 G CA -0.446 44.620 45.100 -0.057 0.000 0.807 335 G HN 0.726 nan 8.290 nan 0.000 0.485 336 I N -0.177 120.391 120.570 -0.003 0.000 2.802 336 I HA 0.694 4.852 4.170 -0.019 0.000 0.298 336 I C -1.361 174.812 176.117 0.094 0.000 1.176 336 I CA -1.073 60.269 61.300 0.070 0.000 1.025 336 I CB 2.355 40.419 38.000 0.108 0.000 1.243 336 I HN 0.371 nan 8.210 nan 0.000 0.424 337 V N 7.027 127.030 119.914 0.149 0.000 2.531 337 V HA 0.511 4.619 4.120 -0.019 0.000 0.301 337 V C -0.528 175.690 176.094 0.207 0.000 1.034 337 V CA -0.432 61.974 62.300 0.176 0.000 0.865 337 V CB 1.767 33.705 31.823 0.192 0.000 0.995 337 V HN 0.648 nan 8.190 nan 0.000 0.424 338 M N 6.197 125.933 119.600 0.226 0.000 2.093 338 M HA 0.600 5.068 4.480 -0.019 0.000 0.297 338 M C -1.301 175.098 176.300 0.165 0.000 0.938 338 M CA -0.096 55.338 55.300 0.224 0.000 0.920 338 M CB 1.759 34.543 32.600 0.306 0.000 1.517 338 M HN 0.409 nan 8.290 nan 0.000 0.427 339 L N 2.911 124.130 121.223 -0.006 0.000 2.333 339 L HA 1.002 5.330 4.340 -0.019 0.000 0.280 339 L C -0.379 176.311 176.870 -0.299 0.000 1.004 339 L CA -0.703 53.989 54.840 -0.247 0.000 0.820 339 L CB 1.786 43.413 42.059 -0.721 0.000 1.247 339 L HN 0.777 nan 8.230 nan 0.000 0.416 340 A N 2.081 124.973 122.820 0.120 0.000 2.515 340 A HA 0.616 4.924 4.320 -0.019 0.000 0.298 340 A C -0.805 177.095 177.584 0.528 0.000 1.059 340 A CA -0.770 51.472 52.037 0.341 0.000 0.698 340 A CB 1.418 20.610 19.000 0.320 0.000 1.289 340 A HN 0.740 nan 8.150 nan 0.000 0.404 341 N N 1.311 120.251 118.700 0.399 0.000 3.271 341 N HA 0.318 5.046 4.740 -0.019 0.000 0.303 341 N C -0.681 174.802 175.510 -0.045 0.000 1.415 341 N CA -0.272 52.675 53.050 -0.170 0.000 1.159 341 N CB 0.348 38.722 38.487 -0.189 0.000 1.432 341 N HN 0.665 nan 8.380 nan 0.000 0.521 342 K N 0.334 120.784 120.400 0.083 0.000 2.592 342 K HA 0.176 4.484 4.320 -0.019 0.000 0.259 342 K C -2.009 174.761 176.600 0.283 0.000 0.937 342 K CA -0.615 55.768 56.287 0.159 0.000 0.874 342 K CB 0.944 33.536 32.500 0.154 0.000 1.339 342 K HN 0.056 nan 8.250 nan 0.000 0.425 343 N N 3.816 122.654 118.700 0.230 0.000 2.439 343 N HA 0.190 4.918 4.740 -0.019 0.000 0.243 343 N C -1.407 174.236 175.510 0.221 0.000 1.088 343 N CA -0.141 53.038 53.050 0.214 0.000 0.940 343 N CB 0.138 38.714 38.487 0.150 0.000 1.180 343 N HN 0.471 nan 8.380 nan 0.000 0.505 344 Y N 1.708 122.050 120.300 0.071 0.000 2.534 344 Y HA 0.757 5.295 4.550 -0.020 0.000 0.329 344 Y C -2.550 173.368 175.900 0.031 0.000 1.154 344 Y CA -3.450 54.677 58.100 0.044 0.000 1.192 344 Y CB -0.539 37.942 38.460 0.035 0.000 1.275 344 Y HN 0.334 nan 8.280 nan 0.000 0.491 345 P HA -0.039 nan 4.420 nan 0.000 0.259 345 P C 0.183 177.376 177.300 -0.179 0.000 1.163 345 P CA 0.539 63.609 63.100 -0.051 0.000 0.760 345 P CB 0.640 32.356 31.700 0.027 0.000 0.762 346 N N 4.949 123.541 118.700 -0.179 0.000 2.094 346 N HA -0.140 4.588 4.740 -0.019 0.000 0.191 346 N C -0.830 174.570 175.510 -0.183 0.000 1.023 346 N CA 1.818 54.739 53.050 -0.215 0.000 0.857 346 N CB -1.736 36.659 38.487 -0.153 0.000 1.013 346 N HN 0.443 nan 8.380 nan 0.000 0.426 347 P HA -0.078 nan 4.420 nan 0.000 0.216 347 P C 1.033 178.306 177.300 -0.044 0.000 1.150 347 P CA 1.564 64.620 63.100 -0.073 0.000 0.837 347 P CB -0.058 31.613 31.700 -0.047 0.000 0.786 348 A N -0.210 122.608 122.820 -0.004 0.000 1.930 348 A HA -0.203 4.105 4.320 -0.019 0.000 0.217 348 A C 2.186 179.831 177.584 0.101 0.000 1.175 348 A CA 1.363 53.450 52.037 0.083 0.000 0.627 348 A CB -0.886 18.233 19.000 0.197 0.000 0.815 348 A HN 0.107 nan 8.150 nan 0.000 0.443 349 R N -0.635 119.858 120.500 -0.013 0.000 2.061 349 R HA -0.062 4.266 4.340 -0.019 0.000 0.230 349 R C 2.005 178.210 176.300 -0.158 0.000 1.140 349 R CA 1.490 57.551 56.100 -0.066 0.000 0.940 349 R CB -0.806 29.295 30.300 -0.332 0.000 0.839 349 R HN 0.338 nan 8.270 nan 0.000 0.429 350 V N 1.955 121.679 119.914 -0.318 0.000 2.392 350 V HA -0.258 3.850 4.120 -0.019 0.000 0.249 350 V C 2.113 178.290 176.094 0.137 0.000 1.059 350 V CA 1.920 64.139 62.300 -0.136 0.000 1.051 350 V CB -0.561 31.213 31.823 -0.082 0.000 0.658 350 V HN 0.342 nan 8.190 nan 0.000 0.455 351 D N 0.387 120.835 120.400 0.080 0.000 2.092 351 D HA -0.174 4.455 4.640 -0.019 0.000 0.193 351 D C 2.227 178.664 176.300 0.228 0.000 0.994 351 D CA 1.849 55.931 54.000 0.138 0.000 0.828 351 D CB -0.006 40.838 40.800 0.074 0.000 0.963 351 D HN 0.385 nan 8.370 nan 0.000 0.450 352 A N 0.923 123.848 122.820 0.175 0.000 1.908 352 A HA -0.075 4.233 4.320 -0.019 0.000 0.218 352 A C 2.409 180.132 177.584 0.232 0.000 1.181 352 A CA 2.674 54.811 52.037 0.167 0.000 0.627 352 A CB -0.879 18.194 19.000 0.122 0.000 0.818 352 A HN 0.328 nan 8.150 nan 0.000 0.445 353 A N -1.901 121.116 122.820 0.328 0.000 1.902 353 A HA -0.150 4.159 4.320 -0.019 0.000 0.217 353 A C 1.996 179.905 177.584 0.542 0.000 1.181 353 A CA 1.524 53.834 52.037 0.455 0.000 0.623 353 A CB -0.834 18.591 19.000 0.708 0.000 0.818 353 A HN 0.830 nan 8.150 nan 0.000 0.443 354 W N 0.547 122.095 121.300 0.412 0.000 2.381 354 W HA -0.141 4.507 4.660 -0.020 0.000 0.301 354 W C 2.293 178.953 176.519 0.235 0.000 1.205 354 W CA 1.764 59.316 57.345 0.345 0.000 1.285 354 W CB -0.023 29.491 29.460 0.090 0.000 1.133 354 W HN 0.299 nan 8.180 nan 0.000 0.521 355 Q N 0.395 120.382 119.800 0.312 0.000 2.096 355 Q HA -0.221 4.108 4.340 -0.019 0.000 0.204 355 Q C 2.211 178.189 176.000 -0.038 0.000 0.982 355 Q CA 2.239 58.109 55.803 0.111 0.000 0.850 355 Q CB -0.964 27.870 28.738 0.161 0.000 0.901 355 Q HN 0.474 nan 8.270 nan 0.000 0.422 356 I N 0.201 120.787 120.570 0.028 0.000 2.163 356 I HA -0.274 3.885 4.170 -0.019 0.000 0.240 356 I C 2.305 178.403 176.117 -0.032 0.000 1.081 356 I CA 0.949 62.246 61.300 -0.005 0.000 1.353 356 I CB -0.314 37.704 38.000 0.030 0.000 1.054 356 I HN 0.126 nan 8.210 nan 0.000 0.407 357 L N 0.234 121.458 121.223 0.002 0.000 2.109 357 L HA -0.200 4.129 4.340 -0.019 0.000 0.207 357 L C 2.396 179.211 176.870 -0.091 0.000 1.086 357 L CA 1.419 56.252 54.840 -0.012 0.000 0.760 357 L CB -0.914 41.183 42.059 0.064 0.000 0.910 357 L HN 0.435 nan 8.230 nan 0.000 0.437 358 N N 0.864 119.376 118.700 -0.314 0.000 2.104 358 N HA -0.200 4.528 4.740 -0.019 0.000 0.190 358 N C 1.728 177.134 175.510 -0.172 0.000 1.024 358 N CA 1.249 54.075 53.050 -0.373 0.000 0.853 358 N CB 0.078 37.858 38.487 -1.178 0.000 1.008 358 N HN 0.301 nan 8.380 nan 0.000 0.424 359 A N 0.555 123.273 122.820 -0.171 0.000 2.259 359 A HA 0.006 4.315 4.320 -0.019 0.000 0.212 359 A C 1.313 178.884 177.584 -0.022 0.000 1.178 359 A CA 0.653 52.642 52.037 -0.079 0.000 0.734 359 A CB -0.225 18.731 19.000 -0.073 0.000 0.774 359 A HN 0.405 nan 8.150 nan 0.000 0.481 360 L N -1.516 119.713 121.223 0.011 0.000 3.289 360 L HA 0.519 4.848 4.340 -0.019 0.000 0.291 360 L C 0.542 177.486 176.870 0.123 0.000 1.279 360 L CA 0.269 55.168 54.840 0.098 0.000 1.025 360 L CB -0.510 41.638 42.059 0.148 0.000 1.413 360 L HN 0.570 nan 8.230 nan 0.000 0.593 361 Q N 0.000 119.856 119.800 0.094 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 361 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481