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 1tux_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAAQSVDQLI DARGKVYFGV ATDQNRLTTG KNAAIIQADF GQVTPENSMK DATA SEQUENCE WDATEPSQGN FNFAGADYLV NWAQQNGKLI RGHTLVWHSQ LPSWVVSITD DATA SEQUENCE KNTLTNVMKN HITTIMTRYI GKIRAWDVVN EAFNEDGSLR QTVFNNVIGE DATA SEQUENCE DYIPIAFRTA RAADPNAKLY INDYNLDSAS KPKTSAIVKR VKKWRAAGVP DATA SEQUENCE IDGIGSQTHL SAGQGASIDA ALPNLASAGT PEVAITELDI AGATSTDYVD DATA SEQUENCE VVNAcLDVDS cIGITVWGVA DPDSWRASTT PLLFDGNFNP KPAYNAIVQL DATA SEQUENCE L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 A N 0.639 123.455 122.820 -0.007 0.000 2.316 2 A HA 0.699 5.112 4.320 0.155 0.000 0.284 2 A C 1.357 178.932 177.584 -0.016 0.000 1.115 2 A CA 0.371 52.363 52.037 -0.076 0.000 0.812 2 A CB 0.463 19.255 19.000 -0.347 0.000 1.064 2 A HN 2.392 nan 8.150 nan 0.000 0.489 3 A N 1.427 124.248 122.820 0.002 0.000 2.019 3 A HA -0.017 4.395 4.320 0.155 0.000 0.219 3 A C 1.059 178.656 177.584 0.022 0.000 1.164 3 A CA 1.335 53.378 52.037 0.010 0.000 0.644 3 A CB -0.268 18.736 19.000 0.007 0.000 0.805 3 A HN 0.826 nan 8.150 nan 0.000 0.449 4 Q N -0.213 119.621 119.800 0.057 0.000 2.290 4 Q HA 0.464 4.897 4.340 0.155 0.000 0.259 4 Q C -0.425 175.623 176.000 0.081 0.000 0.941 4 Q CA -0.154 55.683 55.803 0.055 0.000 0.912 4 Q CB 1.693 30.460 28.738 0.048 0.000 1.244 4 Q HN 0.252 nan 8.270 nan 0.000 0.441 5 S N 1.863 117.566 115.700 0.005 0.000 2.430 5 S HA 0.149 4.712 4.470 0.155 0.000 0.289 5 S C 1.059 175.585 174.600 -0.123 0.000 1.143 5 S CA -0.698 57.475 58.200 -0.045 0.000 1.067 5 S CB 0.469 63.647 63.200 -0.037 0.000 0.964 5 S HN 0.576 nan 8.310 nan 0.000 0.485 6 V N 2.824 122.570 119.914 -0.280 0.000 2.626 6 V HA -0.033 4.180 4.120 0.155 0.000 0.252 6 V C 1.841 177.851 176.094 -0.140 0.000 1.067 6 V CA 2.023 64.070 62.300 -0.421 0.000 1.081 6 V CB -1.103 30.096 31.823 -1.041 0.000 0.686 6 V HN 0.844 nan 8.190 nan 0.000 0.468 7 D N 0.383 120.756 120.400 -0.045 0.000 2.084 7 D HA -0.192 4.541 4.640 0.155 0.000 0.196 7 D C 2.290 178.653 176.300 0.106 0.000 0.985 7 D CA 1.802 55.896 54.000 0.158 0.000 0.826 7 D CB -0.217 40.699 40.800 0.193 0.000 0.978 7 D HN 0.556 nan 8.370 nan 0.000 0.456 8 Q N -0.381 119.446 119.800 0.046 0.000 2.084 8 Q HA -0.115 4.318 4.340 0.155 0.000 0.202 8 Q C 2.489 178.506 176.000 0.029 0.000 0.978 8 Q CA 0.898 56.723 55.803 0.036 0.000 0.844 8 Q CB -0.076 28.671 28.738 0.015 0.000 0.898 8 Q HN 0.418 nan 8.270 nan 0.000 0.426 9 L N 0.089 121.317 121.223 0.009 0.000 2.056 9 L HA -0.164 4.269 4.340 0.155 0.000 0.207 9 L C 2.372 179.261 176.870 0.032 0.000 1.078 9 L CA 0.841 55.683 54.840 0.003 0.000 0.749 9 L CB -0.287 41.751 42.059 -0.035 0.000 0.901 9 L HN 0.269 nan 8.230 nan 0.000 0.433 10 I N -0.239 120.374 120.570 0.073 0.000 2.439 10 I HA -0.247 4.016 4.170 0.155 0.000 0.251 10 I C 1.820 177.974 176.117 0.061 0.000 1.139 10 I CA 1.052 62.407 61.300 0.092 0.000 1.438 10 I CB -0.019 38.090 38.000 0.181 0.000 1.085 10 I HN 0.260 nan 8.210 nan 0.000 0.427 11 D N 1.177 121.618 120.400 0.068 0.000 2.144 11 D HA -0.139 4.594 4.640 0.155 0.000 0.199 11 D C 2.189 178.510 176.300 0.036 0.000 0.984 11 D CA 1.396 55.430 54.000 0.056 0.000 0.834 11 D CB -0.109 40.729 40.800 0.064 0.000 0.955 11 D HN 0.404 nan 8.370 nan 0.000 0.465 12 A N 0.586 123.424 122.820 0.031 0.000 2.070 12 A HA -0.117 4.296 4.320 0.155 0.000 0.220 12 A C 1.813 179.407 177.584 0.017 0.000 1.159 12 A CA 0.944 52.993 52.037 0.020 0.000 0.656 12 A CB -0.141 18.868 19.000 0.015 0.000 0.800 12 A HN 0.013 nan 8.150 nan 0.000 0.453 13 R N -1.076 119.436 120.500 0.019 0.000 2.320 13 R HA 0.163 4.595 4.340 0.155 0.000 0.211 13 R C 1.166 177.472 176.300 0.010 0.000 0.931 13 R CA 0.659 56.768 56.100 0.014 0.000 1.071 13 R CB -0.607 29.703 30.300 0.016 0.000 1.025 13 R HN 0.810 nan 8.270 nan 0.000 0.495 14 G N 1.207 110.015 108.800 0.013 0.000 2.141 14 G HA2 -0.230 3.823 3.960 0.155 0.000 0.231 14 G HA3 -0.230 3.823 3.960 0.155 0.000 0.231 14 G C 0.069 174.972 174.900 0.004 0.000 0.984 14 G CA -0.052 45.054 45.100 0.011 0.000 0.660 14 G HN 0.116 nan 8.290 nan 0.000 0.525 15 K N -0.324 120.075 120.400 -0.001 0.000 2.177 15 K HA 0.709 5.122 4.320 0.155 0.000 0.238 15 K C 1.593 178.187 176.600 -0.010 0.000 1.015 15 K CA -0.276 55.992 56.287 -0.032 0.000 0.922 15 K CB 1.287 33.744 32.500 -0.072 0.000 1.127 15 K HN 0.072 nan 8.250 nan 0.000 0.469 16 V N -0.264 119.622 119.914 -0.045 0.000 2.599 16 V HA -0.016 4.197 4.120 0.155 0.000 0.245 16 V C 0.111 176.319 176.094 0.189 0.000 1.046 16 V CA 1.090 63.435 62.300 0.076 0.000 1.065 16 V CB -0.644 31.282 31.823 0.172 0.000 0.703 16 V HN 0.786 nan 8.190 nan 0.000 0.464 17 Y N -3.327 117.022 120.300 0.081 0.000 2.741 17 Y HA 0.675 5.295 4.550 0.115 0.000 0.339 17 Y C -1.735 174.269 175.900 0.172 0.000 1.226 17 Y CA -2.363 55.815 58.100 0.130 0.000 1.072 17 Y CB 1.219 39.743 38.460 0.107 0.000 1.331 17 Y HN -0.141 nan 8.280 nan 0.000 0.453 18 F N 1.839 122.011 119.950 0.369 0.000 2.553 18 F HA 0.845 5.480 4.527 0.180 0.000 0.335 18 F C -0.099 176.042 175.800 0.568 0.000 1.148 18 F CA -0.743 57.482 58.000 0.375 0.000 0.963 18 F CB 1.507 40.670 39.000 0.273 0.000 1.217 18 F HN 0.986 nan 8.300 nan 0.000 0.441 19 G N 2.917 112.162 108.800 0.742 0.000 3.175 19 G HA2 0.724 4.777 3.960 0.155 0.000 0.255 19 G HA3 0.724 4.777 3.960 0.155 0.000 0.255 19 G C -1.941 172.968 174.900 0.015 0.000 1.352 19 G CA -0.924 44.413 45.100 0.395 0.000 1.037 19 G HN 0.693 nan 8.290 nan 0.000 0.556 20 V N -1.298 118.490 119.914 -0.209 0.000 3.178 20 V HA 0.749 4.961 4.120 0.155 0.000 0.302 20 V C -0.397 175.515 176.094 -0.303 0.000 1.262 20 V CA -0.275 61.816 62.300 -0.349 0.000 1.030 20 V CB 1.869 33.255 31.823 -0.727 0.000 1.074 20 V HN 1.506 nan 8.190 nan 0.000 0.438 21 A N 2.723 125.294 122.820 -0.415 0.000 2.340 21 A HA 0.853 5.265 4.320 0.155 0.000 0.268 21 A C 0.089 177.374 177.584 -0.499 0.000 1.100 21 A CA 0.585 52.224 52.037 -0.662 0.000 0.803 21 A CB 1.220 19.293 19.000 -1.545 0.000 1.043 21 A HN 1.347 nan 8.150 nan 0.000 0.488 22 T N -0.144 114.163 114.554 -0.411 0.000 2.658 22 T HA 0.568 5.010 4.350 0.155 0.000 0.305 22 T C -2.074 172.477 174.700 -0.247 0.000 1.551 22 T CA -0.385 61.527 62.100 -0.315 0.000 0.985 22 T CB 1.449 70.134 68.868 -0.306 0.000 1.731 22 T HN 0.782 nan 8.240 nan 0.000 0.486 23 D N -0.437 119.831 120.400 -0.220 0.000 2.769 23 D HA 0.223 4.955 4.640 0.155 0.000 0.309 23 D C 0.236 176.417 176.300 -0.199 0.000 1.315 23 D CA -0.489 53.416 54.000 -0.159 0.000 0.780 23 D CB 1.436 42.170 40.800 -0.110 0.000 1.312 23 D HN 0.561 nan 8.370 nan 0.000 0.437 24 Q N 0.413 120.089 119.800 -0.207 0.000 2.112 24 Q HA -0.213 4.220 4.340 0.155 0.000 0.206 24 Q C 1.399 177.197 176.000 -0.337 0.000 0.987 24 Q CA 2.177 57.722 55.803 -0.430 0.000 0.858 24 Q CB 0.001 28.373 28.738 -0.609 0.000 0.905 24 Q HN 0.452 nan 8.270 nan 0.000 0.420 25 N N 0.162 118.733 118.700 -0.215 0.000 2.223 25 N HA -0.205 4.627 4.740 0.155 0.000 0.185 25 N C 1.329 176.757 175.510 -0.137 0.000 1.016 25 N CA 1.403 54.361 53.050 -0.154 0.000 0.863 25 N CB -0.392 38.037 38.487 -0.095 0.000 0.983 25 N HN 0.304 nan 8.380 nan 0.000 0.429 26 R N 0.369 120.776 120.500 -0.155 0.000 2.080 26 R HA 0.213 4.646 4.340 0.155 0.000 0.222 26 R C 2.482 178.673 176.300 -0.182 0.000 1.107 26 R CA 0.273 56.291 56.100 -0.136 0.000 0.980 26 R CB -0.749 29.463 30.300 -0.147 0.000 0.879 26 R HN 0.263 nan 8.270 nan 0.000 0.439 27 L N 1.551 122.615 121.223 -0.266 0.000 2.187 27 L HA -0.107 4.326 4.340 0.155 0.000 0.213 27 L C 2.014 178.771 176.870 -0.188 0.000 1.100 27 L CA 1.656 56.299 54.840 -0.329 0.000 0.765 27 L CB -0.618 41.125 42.059 -0.527 0.000 0.904 27 L HN 0.318 nan 8.230 nan 0.000 0.437 28 T N -5.128 109.328 114.554 -0.163 0.000 3.122 28 T HA 0.140 4.583 4.350 0.155 0.000 0.250 28 T C 0.487 175.139 174.700 -0.081 0.000 1.067 28 T CA -0.211 61.829 62.100 -0.099 0.000 0.966 28 T CB -0.082 68.711 68.868 -0.126 0.000 1.002 28 T HN 0.086 nan 8.240 nan 0.000 0.542 29 T N 0.174 114.673 114.554 -0.092 0.000 2.906 29 T HA 0.679 5.122 4.350 0.155 0.000 0.295 29 T C 0.789 175.427 174.700 -0.104 0.000 1.075 29 T CA -0.199 61.861 62.100 -0.067 0.000 1.005 29 T CB 1.410 70.261 68.868 -0.029 0.000 1.136 29 T HN 0.502 nan 8.240 nan 0.000 0.498 30 G N 1.846 110.582 108.800 -0.107 0.000 2.594 30 G HA2 -0.261 3.791 3.960 0.155 0.000 0.297 30 G HA3 -0.261 3.791 3.960 0.155 0.000 0.297 30 G C 0.255 174.841 174.900 -0.523 0.000 1.273 30 G CA 0.228 45.157 45.100 -0.284 0.000 0.974 30 G HN 0.671 nan 8.290 nan 0.000 0.552 31 K N 1.273 120.995 120.400 -1.131 0.000 2.399 31 K HA 0.150 4.563 4.320 0.155 0.000 0.204 31 K C 1.935 178.182 176.600 -0.588 0.000 1.023 31 K CA 0.059 55.852 56.287 -0.823 0.000 1.127 31 K CB -0.049 31.895 32.500 -0.927 0.000 0.856 31 K HN 0.438 nan 8.250 nan 0.000 0.514 32 N N 1.960 120.377 118.700 -0.472 0.000 2.036 32 N HA -0.210 4.623 4.740 0.155 0.000 0.195 32 N C 1.760 177.169 175.510 -0.168 0.000 1.037 32 N CA 1.796 54.716 53.050 -0.216 0.000 0.855 32 N CB -0.053 38.354 38.487 -0.134 0.000 1.033 32 N HN 0.189 nan 8.380 nan 0.000 0.423 33 A N 1.219 123.950 122.820 -0.148 0.000 1.883 33 A HA -0.022 4.391 4.320 0.155 0.000 0.217 33 A C 2.445 180.100 177.584 0.119 0.000 1.186 33 A CA 2.194 54.231 52.037 -0.000 0.000 0.624 33 A CB -0.892 18.160 19.000 0.086 0.000 0.822 33 A HN 0.373 nan 8.150 nan 0.000 0.444 34 A N -0.297 122.527 122.820 0.006 0.000 1.933 34 A HA -0.071 4.342 4.320 0.155 0.000 0.218 34 A C 2.128 179.702 177.584 -0.015 0.000 1.175 34 A CA 1.528 53.565 52.037 -0.000 0.000 0.628 34 A CB -0.584 18.380 19.000 -0.060 0.000 0.814 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 I N -0.386 120.131 120.570 -0.087 0.000 2.202 35 I HA -0.242 4.021 4.170 0.155 0.000 0.242 35 I C 2.256 178.411 176.117 0.065 0.000 1.091 35 I CA 1.283 62.507 61.300 -0.127 0.000 1.368 35 I CB -0.286 37.492 38.000 -0.371 0.000 1.058 35 I HN 0.301 nan 8.210 nan 0.000 0.410 36 I N 0.203 120.872 120.570 0.165 0.000 2.226 36 I HA -0.302 3.961 4.170 0.155 0.000 0.245 36 I C 2.569 178.881 176.117 0.325 0.000 1.100 36 I CA 1.381 62.893 61.300 0.352 0.000 1.374 36 I CB -0.449 37.705 38.000 0.256 0.000 1.057 36 I HN 0.293 nan 8.210 nan 0.000 0.413 37 Q N 0.658 120.621 119.800 0.271 0.000 2.050 37 Q HA -0.200 4.233 4.340 0.155 0.000 0.202 37 Q C 2.461 178.507 176.000 0.077 0.000 0.980 37 Q CA 1.968 57.863 55.803 0.154 0.000 0.840 37 Q CB -0.271 28.527 28.738 0.101 0.000 0.898 37 Q HN 0.600 nan 8.270 nan 0.000 0.424 38 A N 0.788 123.637 122.820 0.049 0.000 1.898 38 A HA -0.132 4.280 4.320 0.155 0.000 0.214 38 A C 1.349 178.917 177.584 -0.027 0.000 1.183 38 A CA 1.486 53.526 52.037 0.004 0.000 0.622 38 A CB 0.048 19.040 19.000 -0.014 0.000 0.824 38 A HN 0.218 nan 8.150 nan 0.000 0.444 39 D N -2.209 118.141 120.400 -0.083 0.000 2.423 39 D HA 0.261 4.994 4.640 0.155 0.000 0.208 39 D C -0.497 175.521 176.300 -0.471 0.000 1.068 39 D CA 0.274 54.103 54.000 -0.286 0.000 0.860 39 D CB 0.335 40.871 40.800 -0.440 0.000 0.992 39 D HN 0.345 nan 8.370 nan 0.000 0.504 40 F N -0.479 119.556 119.950 0.142 0.000 2.598 40 F HA 0.567 5.201 4.527 0.178 0.000 0.327 40 F C 1.358 177.257 175.800 0.165 0.000 1.057 40 F CA -1.034 57.077 58.000 0.185 0.000 0.957 40 F CB 2.140 41.260 39.000 0.200 0.000 1.278 40 F HN -0.222 nan 8.300 nan 0.000 0.484 41 G N 0.113 109.158 108.800 0.408 0.000 3.839 41 G HA2 0.263 4.316 3.960 0.155 0.000 0.286 41 G HA3 0.263 4.316 3.960 0.155 0.000 0.286 41 G C -0.725 174.283 174.900 0.180 0.000 1.005 41 G CA 0.037 45.288 45.100 0.253 0.000 0.824 41 G HN 0.366 nan 8.290 nan 0.000 0.489 42 Q N 0.641 120.545 119.800 0.174 0.000 2.426 42 Q HA 0.483 4.916 4.340 0.155 0.000 0.278 42 Q C -1.880 174.102 176.000 -0.030 0.000 1.007 42 Q CA -0.583 55.200 55.803 -0.033 0.000 0.850 42 Q CB 2.640 31.186 28.738 -0.320 0.000 1.427 42 Q HN 0.393 nan 8.270 nan 0.000 0.391 43 V N -0.374 119.484 119.914 -0.094 0.000 2.876 43 V HA 0.881 5.094 4.120 0.155 0.000 0.312 43 V C -0.703 175.287 176.094 -0.173 0.000 1.085 43 V CA -0.480 61.753 62.300 -0.111 0.000 0.945 43 V CB 2.033 33.828 31.823 -0.047 0.000 1.017 43 V HN 0.721 nan 8.190 nan 0.000 0.428 44 T N 5.214 119.651 114.554 -0.194 0.000 2.812 44 T HA 0.566 5.008 4.350 0.155 0.000 0.282 44 T C -2.935 171.647 174.700 -0.196 0.000 0.990 44 T CA -1.095 60.899 62.100 -0.176 0.000 0.960 44 T CB 2.033 70.839 68.868 -0.103 0.000 0.948 44 T HN 0.797 nan 8.240 nan 0.000 0.438 45 P HA 0.152 nan 4.420 nan 0.000 0.271 45 P C 0.504 177.789 177.300 -0.024 0.000 1.226 45 P CA 0.010 63.066 63.100 -0.074 0.000 0.765 45 P CB 1.273 32.963 31.700 -0.016 0.000 0.835 46 E N 3.316 123.437 120.200 -0.131 0.000 2.106 46 E HA -0.152 4.291 4.350 0.155 0.000 0.192 46 E C 0.797 177.502 176.600 0.174 0.000 0.984 46 E CA 1.072 57.404 56.400 -0.113 0.000 0.806 46 E CB 0.236 29.781 29.700 -0.258 0.000 0.750 46 E HN 0.419 nan 8.360 nan 0.000 0.458 47 N N -1.545 117.236 118.700 0.135 0.000 2.066 47 N HA -0.049 4.784 4.740 0.155 0.000 0.232 47 N C 1.328 176.940 175.510 0.171 0.000 1.316 47 N CA 0.754 53.916 53.050 0.187 0.000 0.847 47 N CB 0.489 39.063 38.487 0.145 0.000 1.165 47 N HN 0.040 nan 8.380 nan 0.000 0.471 48 S N 0.351 116.127 115.700 0.126 0.000 2.469 48 S HA 0.030 4.592 4.470 0.155 0.000 0.238 48 S C 1.544 176.259 174.600 0.192 0.000 0.998 48 S CA 0.768 59.050 58.200 0.137 0.000 0.957 48 S CB -0.172 63.089 63.200 0.101 0.000 0.764 48 S HN 0.204 nan 8.310 nan 0.000 0.514 49 M N 0.239 119.964 119.600 0.208 0.000 2.356 49 M HA 0.288 4.861 4.480 0.155 0.000 0.262 49 M C 0.056 176.536 176.300 0.300 0.000 1.097 49 M CA -0.066 55.397 55.300 0.272 0.000 0.991 49 M CB 0.395 33.144 32.600 0.250 0.000 1.450 49 M HN 0.135 nan 8.290 nan 0.000 0.495 50 K N 0.138 120.705 120.400 0.278 0.000 2.180 50 K HA -0.040 4.373 4.320 0.155 0.000 0.251 50 K C 0.658 177.488 176.600 0.383 0.000 1.014 50 K CA -0.429 56.051 56.287 0.322 0.000 0.913 50 K CB 0.951 33.648 32.500 0.327 0.000 1.008 50 K HN 0.185 nan 8.250 nan 0.000 0.490 51 W N 3.301 124.719 121.300 0.198 0.000 2.338 51 W HA -0.220 4.530 4.660 0.151 0.000 0.304 51 W C 1.380 177.940 176.519 0.067 0.000 1.212 51 W CA 2.394 59.793 57.345 0.089 0.000 1.264 51 W CB -0.411 28.948 29.460 -0.168 0.000 1.142 51 W HN 0.816 nan 8.180 nan 0.000 0.512 52 D N -0.359 120.235 120.400 0.323 0.000 2.218 52 D HA -0.152 4.580 4.640 0.155 0.000 0.204 52 D C 1.927 178.340 176.300 0.188 0.000 0.976 52 D CA 1.771 55.889 54.000 0.196 0.000 0.853 52 D CB -1.068 39.787 40.800 0.091 0.000 0.939 52 D HN 0.108 nan 8.370 nan 0.000 0.481 53 A N 0.487 123.428 122.820 0.201 0.000 1.935 53 A HA -0.010 4.403 4.320 0.155 0.000 0.214 53 A C 2.363 180.030 177.584 0.138 0.000 1.178 53 A CA 1.950 54.081 52.037 0.158 0.000 0.640 53 A CB -0.739 18.360 19.000 0.165 0.000 0.825 53 A HN 0.431 nan 8.150 nan 0.000 0.447 54 T N -3.203 111.459 114.554 0.181 0.000 3.009 54 T HA 0.117 4.560 4.350 0.155 0.000 0.258 54 T C 0.789 175.477 174.700 -0.020 0.000 1.063 54 T CA 1.045 63.206 62.100 0.102 0.000 1.139 54 T CB 0.015 69.017 68.868 0.224 0.000 0.890 54 T HN 0.392 nan 8.240 nan 0.000 0.471 55 E N 2.063 122.304 120.200 0.068 0.000 3.651 55 E HA 0.242 4.684 4.350 0.155 0.000 0.220 55 E C -2.052 174.724 176.600 0.294 0.000 1.222 55 E CA -2.099 54.242 56.400 -0.099 0.000 1.114 55 E CB 1.458 31.027 29.700 -0.218 0.000 1.278 55 E HN 0.207 nan 8.360 nan 0.000 0.412 56 P HA -0.081 nan 4.420 nan 0.000 0.220 56 P C 0.377 177.848 177.300 0.285 0.000 1.148 56 P CA 0.648 63.891 63.100 0.239 0.000 0.803 56 P CB 0.459 32.223 31.700 0.107 0.000 0.782 57 S N -0.852 114.861 115.700 0.023 0.000 2.538 57 S HA 0.199 4.761 4.470 0.155 0.000 0.288 57 S C -0.598 173.596 174.600 -0.677 0.000 1.108 57 S CA -0.688 57.299 58.200 -0.356 0.000 0.971 57 S CB 1.079 64.141 63.200 -0.230 0.000 1.041 57 S HN -0.032 nan 8.310 nan 0.000 0.483 58 Q N 2.433 121.347 119.800 -1.477 0.000 2.398 58 Q HA 0.214 4.646 4.340 0.155 0.000 0.329 58 Q C 1.316 176.997 176.000 -0.532 0.000 1.079 58 Q CA 1.706 56.732 55.803 -1.295 0.000 1.041 58 Q CB -0.213 27.716 28.738 -1.348 0.000 1.084 58 Q HN 1.323 nan 8.270 nan 0.000 0.386 59 G N 3.797 112.394 108.800 -0.339 0.000 2.189 59 G HA2 -0.318 3.735 3.960 0.155 0.000 0.267 59 G HA3 -0.318 3.735 3.960 0.155 0.000 0.267 59 G C -0.312 174.565 174.900 -0.038 0.000 0.975 59 G CA 0.523 45.579 45.100 -0.074 0.000 0.644 59 G HN 0.725 nan 8.290 nan 0.000 0.537 60 N N 0.530 119.100 118.700 -0.217 0.000 2.936 60 N HA 0.561 5.393 4.740 0.155 0.000 0.243 60 N C -0.301 175.111 175.510 -0.164 0.000 1.149 60 N CA -0.319 52.667 53.050 -0.105 0.000 0.914 60 N CB 0.250 38.666 38.487 -0.118 0.000 1.179 60 N HN 0.199 nan 8.380 nan 0.000 0.502 61 F N 0.732 120.609 119.950 -0.121 0.000 2.418 61 F HA 0.219 4.838 4.527 0.153 0.000 0.341 61 F C 1.138 176.711 175.800 -0.379 0.000 1.120 61 F CA -0.311 57.498 58.000 -0.319 0.000 1.232 61 F CB 0.677 39.363 39.000 -0.523 0.000 1.175 61 F HN 0.285 nan 8.300 nan 0.000 0.569 62 N N 2.053 120.567 118.700 -0.311 0.000 2.504 62 N HA 0.303 5.136 4.740 0.155 0.000 0.280 62 N C -0.927 174.442 175.510 -0.234 0.000 1.052 62 N CA -0.393 52.551 53.050 -0.176 0.000 0.887 62 N CB 0.571 39.033 38.487 -0.042 0.000 1.323 62 N HN 0.431 nan 8.380 nan 0.000 0.509 63 F N 2.232 122.295 119.950 0.188 0.000 2.661 63 F HA 0.384 5.002 4.527 0.152 0.000 0.306 63 F C 1.926 177.842 175.800 0.193 0.000 1.094 63 F CA -0.242 57.883 58.000 0.209 0.000 1.254 63 F CB 0.121 39.230 39.000 0.182 0.000 1.040 63 F HN 0.572 nan 8.300 nan 0.000 0.562 64 A N 0.834 123.825 122.820 0.284 0.000 1.884 64 A HA -0.166 4.247 4.320 0.155 0.000 0.219 64 A C 2.598 180.317 177.584 0.225 0.000 1.197 64 A CA 2.348 54.519 52.037 0.224 0.000 0.637 64 A CB -1.385 17.703 19.000 0.146 0.000 0.827 64 A HN 0.412 nan 8.150 nan 0.000 0.450 65 G N -1.024 107.885 108.800 0.182 0.000 2.404 65 G HA2 0.038 4.091 3.960 0.155 0.000 0.215 65 G HA3 0.038 4.091 3.960 0.155 0.000 0.215 65 G C 1.774 176.790 174.900 0.195 0.000 1.174 65 G CA 1.549 46.737 45.100 0.146 0.000 0.780 65 G HN 0.883 nan 8.290 nan 0.000 0.537 66 A N 1.016 123.980 122.820 0.239 0.000 1.902 66 A HA -0.049 4.364 4.320 0.155 0.000 0.217 66 A C 2.102 179.791 177.584 0.175 0.000 1.181 66 A CA 2.138 54.294 52.037 0.199 0.000 0.623 66 A CB -0.464 18.736 19.000 0.333 0.000 0.818 66 A HN 0.271 nan 8.150 nan 0.000 0.443 67 D N -1.744 118.848 120.400 0.320 0.000 2.123 67 D HA -0.162 4.571 4.640 0.155 0.000 0.196 67 D C 1.650 178.073 176.300 0.206 0.000 0.992 67 D CA 1.492 55.666 54.000 0.290 0.000 0.833 67 D CB -0.423 40.547 40.800 0.283 0.000 0.954 67 D HN 0.604 nan 8.370 nan 0.000 0.455 68 Y N 0.897 121.264 120.300 0.112 0.000 2.145 68 Y HA -0.205 4.436 4.550 0.151 0.000 0.286 68 Y C 2.206 178.165 175.900 0.098 0.000 1.145 68 Y CA 1.256 59.413 58.100 0.095 0.000 1.148 68 Y CB -0.462 38.036 38.460 0.063 0.000 0.981 68 Y HN -0.034 nan 8.280 nan 0.000 0.507 69 L N -0.646 120.746 121.223 0.281 0.000 1.994 69 L HA -0.176 4.257 4.340 0.155 0.000 0.208 69 L C 2.288 179.201 176.870 0.071 0.000 1.071 69 L CA 1.782 56.718 54.840 0.160 0.000 0.745 69 L CB -0.910 41.184 42.059 0.058 0.000 0.892 69 L HN 0.155 nan 8.230 nan 0.000 0.431 70 V N 0.407 120.302 119.914 -0.032 0.000 2.287 70 V HA -0.318 3.895 4.120 0.155 0.000 0.248 70 V C 2.401 178.482 176.094 -0.021 0.000 1.053 70 V CA 2.060 64.307 62.300 -0.088 0.000 1.027 70 V CB -0.990 30.704 31.823 -0.214 0.000 0.646 70 V HN 0.530 nan 8.190 nan 0.000 0.447 71 N N -1.129 117.566 118.700 -0.009 0.000 2.120 71 N HA -0.214 4.619 4.740 0.155 0.000 0.188 71 N C 1.431 176.894 175.510 -0.079 0.000 1.024 71 N CA 1.754 54.777 53.050 -0.046 0.000 0.852 71 N CB -0.517 37.934 38.487 -0.059 0.000 1.003 71 N HN 0.706 nan 8.380 nan 0.000 0.424 72 W N 1.918 123.058 121.300 -0.266 0.000 2.335 72 W HA -0.116 4.634 4.660 0.151 0.000 0.311 72 W C 2.382 178.818 176.519 -0.139 0.000 1.213 72 W CA 2.470 59.665 57.345 -0.250 0.000 1.274 72 W CB -0.424 28.858 29.460 -0.296 0.000 1.148 72 W HN 0.092 nan 8.180 nan 0.000 0.498 73 A N -0.120 122.806 122.820 0.177 0.000 1.908 73 A HA -0.276 4.137 4.320 0.155 0.000 0.218 73 A C 1.953 179.456 177.584 -0.134 0.000 1.181 73 A CA 1.911 53.977 52.037 0.049 0.000 0.627 73 A CB -0.950 18.105 19.000 0.091 0.000 0.818 73 A HN 0.508 nan 8.150 nan 0.000 0.445 74 Q N -0.759 118.973 119.800 -0.113 0.000 2.050 74 Q HA -0.228 4.205 4.340 0.155 0.000 0.202 74 Q C 2.314 178.212 176.000 -0.170 0.000 0.980 74 Q CA 1.769 57.502 55.803 -0.117 0.000 0.840 74 Q CB -0.246 28.445 28.738 -0.079 0.000 0.898 74 Q HN 0.787 nan 8.270 nan 0.000 0.424 75 Q N 0.089 119.752 119.800 -0.230 0.000 2.170 75 Q HA -0.089 4.343 4.340 0.155 0.000 0.203 75 Q C 1.141 176.942 176.000 -0.332 0.000 0.976 75 Q CA 0.783 56.428 55.803 -0.263 0.000 0.858 75 Q CB 0.073 28.628 28.738 -0.304 0.000 0.907 75 Q HN 0.346 nan 8.270 nan 0.000 0.433 76 N N -0.761 117.652 118.700 -0.478 0.000 2.268 76 N HA 0.059 4.892 4.740 0.155 0.000 0.204 76 N C 0.338 175.678 175.510 -0.284 0.000 1.124 76 N CA 0.729 53.480 53.050 -0.498 0.000 0.838 76 N CB 1.271 39.174 38.487 -0.973 0.000 0.994 76 N HN 0.304 nan 8.380 nan 0.000 0.489 77 G N 1.606 110.288 108.800 -0.197 0.000 2.249 77 G HA2 -0.259 3.794 3.960 0.155 0.000 0.273 77 G HA3 -0.259 3.794 3.960 0.155 0.000 0.273 77 G C -0.161 174.699 174.900 -0.067 0.000 1.036 77 G CA 0.337 45.372 45.100 -0.108 0.000 0.824 77 G HN 0.121 nan 8.290 nan 0.000 0.504 78 K N 0.001 120.359 120.400 -0.071 0.000 2.159 78 K HA 0.583 4.995 4.320 0.155 0.000 0.266 78 K C 1.035 177.615 176.600 -0.034 0.000 0.975 78 K CA -0.793 55.490 56.287 -0.006 0.000 0.865 78 K CB 1.633 34.177 32.500 0.074 0.000 1.087 78 K HN 0.255 nan 8.250 nan 0.000 0.446 79 L N 2.743 123.934 121.223 -0.053 0.000 2.464 79 L HA 0.357 4.789 4.340 0.155 0.000 0.264 79 L C 0.429 177.196 176.870 -0.172 0.000 1.199 79 L CA -0.305 54.464 54.840 -0.118 0.000 0.818 79 L CB 0.151 42.112 42.059 -0.164 0.000 1.102 79 L HN 0.399 nan 8.230 nan 0.000 0.473 80 I N 1.414 121.858 120.570 -0.209 0.000 2.498 80 I HA 0.400 4.662 4.170 0.155 0.000 0.290 80 I C -0.406 175.508 176.117 -0.338 0.000 1.032 80 I CA -0.571 60.576 61.300 -0.256 0.000 1.073 80 I CB 1.933 39.781 38.000 -0.254 0.000 1.251 80 I HN 0.500 nan 8.210 nan 0.000 0.426 81 R N 3.723 124.011 120.500 -0.353 0.000 2.310 81 R HA 0.447 4.880 4.340 0.155 0.000 0.324 81 R C 0.041 176.078 176.300 -0.439 0.000 0.955 81 R CA -0.674 55.199 56.100 -0.378 0.000 0.830 81 R CB 1.789 31.905 30.300 -0.308 0.000 1.154 81 R HN 0.842 nan 8.270 nan 0.000 0.458 82 G N 1.809 110.139 108.800 -0.784 0.000 2.361 82 G HA2 0.005 4.057 3.960 0.155 0.000 0.260 82 G HA3 0.005 4.057 3.960 0.155 0.000 0.260 82 G C -0.745 173.991 174.900 -0.275 0.000 1.261 82 G CA 0.044 44.456 45.100 -1.146 0.000 0.897 82 G HN 0.609 nan 8.290 nan 0.000 0.499 83 H N 1.478 120.462 119.070 -0.143 0.000 2.685 83 H HA 0.459 5.125 4.556 0.183 0.000 0.307 83 H C 0.179 175.613 175.328 0.178 0.000 1.017 83 H CA 0.184 56.263 56.048 0.052 0.000 1.237 83 H CB 0.707 30.496 29.762 0.046 0.000 1.409 83 H HN 0.660 nan 8.280 nan 0.000 0.488 84 T N 4.769 119.212 114.554 -0.185 0.000 1.247 84 T HA -0.169 4.274 4.350 0.155 0.000 0.692 84 T C 0.984 175.751 174.700 0.112 0.000 0.971 84 T CA 0.888 62.899 62.100 -0.149 0.000 3.665 84 T CB -0.620 67.916 68.868 -0.553 0.000 2.085 84 T HN 0.697 nan 8.240 nan 0.000 0.386 85 L N 3.541 124.831 121.223 0.112 0.000 2.022 85 L HA 0.135 4.568 4.340 0.155 0.000 0.204 85 L C 1.217 178.186 176.870 0.165 0.000 1.076 85 L CA 0.950 55.840 54.840 0.084 0.000 0.749 85 L CB 0.031 42.014 42.059 -0.126 0.000 0.903 85 L HN 0.450 nan 8.230 nan 0.000 0.439 86 V N -0.584 119.372 119.914 0.069 0.000 2.334 86 V HA 0.282 4.495 4.120 0.155 0.000 0.281 86 V C -1.131 175.078 176.094 0.192 0.000 1.016 86 V CA -0.442 61.864 62.300 0.011 0.000 0.832 86 V CB 1.220 32.905 31.823 -0.229 0.000 0.999 86 V HN 0.281 nan 8.190 nan 0.000 0.439 87 W N 5.444 126.773 121.300 0.049 0.000 3.296 87 W HA 0.461 5.223 4.660 0.171 0.000 0.314 87 W C 0.888 177.496 176.519 0.148 0.000 1.238 87 W CA -1.017 56.384 57.345 0.093 0.000 1.193 87 W CB 1.349 30.816 29.460 0.011 0.000 1.383 87 W HN 0.735 nan 8.180 nan 0.000 0.545 88 H N 0.976 120.036 119.070 -0.016 0.000 2.535 88 H HA 0.165 4.814 4.556 0.155 0.000 0.273 88 H C 0.311 175.317 175.328 -0.536 0.000 0.983 88 H CA 0.820 56.740 56.048 -0.213 0.000 1.238 88 H CB 0.066 29.748 29.762 -0.132 0.000 1.412 88 H HN 0.101 nan 8.280 nan 0.000 0.562 89 S N 0.252 114.966 115.700 -1.643 0.000 2.654 89 S HA 0.146 4.709 4.470 0.155 0.000 0.283 89 S C 0.044 174.043 174.600 -1.002 0.000 1.180 89 S CA -0.439 56.889 58.200 -1.453 0.000 1.021 89 S CB 0.760 62.737 63.200 -2.038 0.000 1.018 89 S HN 0.540 nan 8.310 nan 0.000 0.532 90 Q N -0.146 119.318 119.800 -0.561 0.000 2.453 90 Q HA -0.218 4.215 4.340 0.155 0.000 0.294 90 Q C -1.198 174.701 176.000 -0.169 0.000 1.295 90 Q CA 0.333 55.996 55.803 -0.235 0.000 0.853 90 Q CB -1.439 27.279 28.738 -0.033 0.000 1.193 90 Q HN 0.485 nan 8.270 nan 0.000 0.461 91 L N 0.388 121.428 121.223 -0.306 0.000 2.305 91 L HA 0.530 4.963 4.340 0.155 0.000 0.284 91 L C -2.248 174.337 176.870 -0.475 0.000 1.013 91 L CA -1.880 52.693 54.840 -0.446 0.000 0.819 91 L CB 1.228 42.972 42.059 -0.525 0.000 1.227 91 L HN -0.183 nan 8.230 nan 0.000 0.417 92 P HA 0.195 nan 4.420 nan 0.000 0.269 92 P C 0.392 177.363 177.300 -0.548 0.000 1.215 92 P CA -0.051 62.781 63.100 -0.448 0.000 0.780 92 P CB 0.685 32.133 31.700 -0.420 0.000 0.898 93 S N 0.943 116.473 115.700 -0.283 0.000 2.399 93 S HA -0.132 4.431 4.470 0.155 0.000 0.231 93 S C 1.564 176.048 174.600 -0.193 0.000 1.022 93 S CA 0.933 59.003 58.200 -0.217 0.000 0.983 93 S CB -0.693 62.454 63.200 -0.088 0.000 0.803 93 S HN 0.727 nan 8.310 nan 0.000 0.480 94 W N 1.503 122.707 121.300 -0.160 0.000 2.392 94 W HA -0.031 4.722 4.660 0.156 0.000 0.279 94 W C 1.232 177.641 176.519 -0.183 0.000 1.225 94 W CA 0.648 57.910 57.345 -0.139 0.000 1.233 94 W CB -0.996 28.407 29.460 -0.095 0.000 1.122 94 W HN 0.106 nan 8.180 nan 0.000 0.561 95 V N 2.378 121.712 119.914 -0.966 0.000 2.346 95 V HA -0.265 3.948 4.120 0.155 0.000 0.244 95 V C 2.812 178.513 176.094 -0.655 0.000 1.037 95 V CA 2.278 63.966 62.300 -1.020 0.000 1.029 95 V CB -1.113 29.766 31.823 -1.573 0.000 0.663 95 V HN 0.151 nan 8.190 nan 0.000 0.454 96 V N 0.225 119.773 119.914 -0.612 0.000 2.759 96 V HA -0.126 4.087 4.120 0.155 0.000 0.256 96 V C 2.278 178.185 176.094 -0.311 0.000 1.080 96 V CA 2.097 64.114 62.300 -0.471 0.000 1.101 96 V CB -0.942 30.639 31.823 -0.404 0.000 0.698 96 V HN 0.635 nan 8.190 nan 0.000 0.477 97 S N 0.062 115.624 115.700 -0.229 0.000 2.527 97 S HA 0.272 4.835 4.470 0.155 0.000 0.222 97 S C 0.760 175.292 174.600 -0.114 0.000 0.985 97 S CA -0.007 58.110 58.200 -0.138 0.000 0.921 97 S CB -0.856 62.299 63.200 -0.076 0.000 0.772 97 S HN 0.606 nan 8.310 nan 0.000 0.529 98 I N 3.207 123.696 120.570 -0.135 0.000 2.556 98 I HA 0.106 4.369 4.170 0.155 0.000 0.284 98 I C 1.385 177.434 176.117 -0.114 0.000 1.114 98 I CA 0.028 61.273 61.300 -0.092 0.000 1.418 98 I CB 1.169 39.124 38.000 -0.075 0.000 1.394 98 I HN 0.313 nan 8.210 nan 0.000 0.552 99 T N -0.746 113.765 114.554 -0.072 0.000 3.040 99 T HA 0.123 4.565 4.350 0.155 0.000 0.266 99 T C 0.121 174.795 174.700 -0.044 0.000 1.005 99 T CA -0.448 61.611 62.100 -0.070 0.000 0.906 99 T CB -0.154 68.680 68.868 -0.058 0.000 1.082 99 T HN 0.518 nan 8.240 nan 0.000 0.531 100 D N 1.505 121.889 120.400 -0.026 0.000 2.249 100 D HA 0.282 5.015 4.640 0.155 0.000 0.246 100 D C 1.263 177.566 176.300 0.005 0.000 1.114 100 D CA -0.511 53.486 54.000 -0.005 0.000 0.854 100 D CB 1.439 42.244 40.800 0.008 0.000 1.132 100 D HN 0.054 nan 8.370 nan 0.000 0.461 101 K N 3.091 123.498 120.400 0.013 0.000 2.009 101 K HA -0.245 4.168 4.320 0.155 0.000 0.210 101 K C 1.072 177.701 176.600 0.050 0.000 1.049 101 K CA 1.574 57.879 56.287 0.030 0.000 0.929 101 K CB 0.023 32.543 32.500 0.034 0.000 0.714 101 K HN 0.429 nan 8.250 nan 0.000 0.440 102 N N -0.292 118.436 118.700 0.046 0.000 2.120 102 N HA -0.105 4.728 4.740 0.155 0.000 0.188 102 N C 1.582 177.133 175.510 0.069 0.000 1.024 102 N CA 1.937 55.021 53.050 0.056 0.000 0.852 102 N CB -0.314 38.200 38.487 0.046 0.000 1.003 102 N HN 0.199 nan 8.380 nan 0.000 0.424 103 T N 0.810 115.401 114.554 0.062 0.000 2.708 103 T HA -0.105 4.338 4.350 0.155 0.000 0.266 103 T C 1.804 176.570 174.700 0.110 0.000 1.037 103 T CA 0.749 62.897 62.100 0.080 0.000 1.146 103 T CB -0.398 68.509 68.868 0.064 0.000 0.865 103 T HN 0.079 nan 8.240 nan 0.000 0.435 104 L N 0.982 122.256 121.223 0.084 0.000 2.056 104 L HA -0.048 4.385 4.340 0.155 0.000 0.207 104 L C 2.554 179.531 176.870 0.179 0.000 1.078 104 L CA 1.772 56.673 54.840 0.103 0.000 0.749 104 L CB -1.193 40.872 42.059 0.011 0.000 0.901 104 L HN 0.206 nan 8.230 nan 0.000 0.433 105 T N -0.001 114.642 114.554 0.149 0.000 2.684 105 T HA -0.163 4.280 4.350 0.155 0.000 0.267 105 T C 1.693 176.490 174.700 0.162 0.000 1.036 105 T CA 1.699 63.894 62.100 0.159 0.000 1.148 105 T CB -0.342 68.597 68.868 0.118 0.000 0.863 105 T HN 0.348 nan 8.240 nan 0.000 0.436 106 N N 0.733 119.521 118.700 0.146 0.000 2.188 106 N HA -0.028 4.805 4.740 0.155 0.000 0.184 106 N C 1.949 177.582 175.510 0.205 0.000 1.018 106 N CA 0.549 53.686 53.050 0.146 0.000 0.858 106 N CB -0.815 37.744 38.487 0.120 0.000 0.989 106 N HN 0.180 nan 8.380 nan 0.000 0.426 107 V N 1.620 121.693 119.914 0.265 0.000 2.295 107 V HA -0.205 4.007 4.120 0.155 0.000 0.246 107 V C 2.383 178.758 176.094 0.467 0.000 1.049 107 V CA 1.467 64.005 62.300 0.397 0.000 1.024 107 V CB -0.428 31.665 31.823 0.450 0.000 0.648 107 V HN 0.332 nan 8.190 nan 0.000 0.447 108 M N -0.422 119.445 119.600 0.445 0.000 2.086 108 M HA -0.243 4.330 4.480 0.155 0.000 0.261 108 M C 2.291 178.723 176.300 0.220 0.000 1.067 108 M CA 2.006 57.571 55.300 0.442 0.000 1.116 108 M CB -0.220 32.604 32.600 0.374 0.000 1.348 108 M HN 0.202 nan 8.290 nan 0.000 0.407 109 K N 0.054 120.550 120.400 0.160 0.000 2.097 109 K HA -0.170 4.243 4.320 0.155 0.000 0.206 109 K C 1.894 178.529 176.600 0.058 0.000 1.049 109 K CA 1.722 58.053 56.287 0.073 0.000 0.933 109 K CB -0.541 31.997 32.500 0.063 0.000 0.717 109 K HN 0.562 nan 8.250 nan 0.000 0.442 110 N N 0.587 119.365 118.700 0.129 0.000 2.188 110 N HA -0.220 4.612 4.740 0.155 0.000 0.184 110 N C 1.945 177.535 175.510 0.133 0.000 1.018 110 N CA 0.959 54.088 53.050 0.132 0.000 0.858 110 N CB 0.009 38.622 38.487 0.210 0.000 0.989 110 N HN 0.331 nan 8.380 nan 0.000 0.426 111 H N 1.034 120.142 119.070 0.063 0.000 2.321 111 H HA -0.054 4.594 4.556 0.153 0.000 0.300 111 H C 2.222 177.429 175.328 -0.202 0.000 1.087 111 H CA 1.463 57.450 56.048 -0.103 0.000 1.319 111 H CB 0.038 29.370 29.762 -0.717 0.000 1.379 111 H HN 0.259 nan 8.280 nan 0.000 0.501 112 I N 0.236 120.679 120.570 -0.212 0.000 2.142 112 I HA -0.246 4.016 4.170 0.155 0.000 0.240 112 I C 2.541 178.459 176.117 -0.332 0.000 1.078 112 I CA 1.599 62.712 61.300 -0.312 0.000 1.343 112 I CB -0.506 37.356 38.000 -0.230 0.000 1.046 112 I HN 0.210 nan 8.210 nan 0.000 0.405 113 T N 0.010 114.433 114.554 -0.218 0.000 2.788 113 T HA -0.164 4.279 4.350 0.155 0.000 0.268 113 T C 1.889 176.443 174.700 -0.244 0.000 1.044 113 T CA 2.006 63.985 62.100 -0.201 0.000 1.139 113 T CB -0.374 68.420 68.868 -0.123 0.000 0.867 113 T HN 0.380 nan 8.240 nan 0.000 0.454 114 T N 2.489 116.875 114.554 -0.281 0.000 2.737 114 T HA -0.008 4.435 4.350 0.155 0.000 0.265 114 T C 1.968 176.443 174.700 -0.374 0.000 1.038 114 T CA 0.812 62.676 62.100 -0.394 0.000 1.144 114 T CB -0.228 68.223 68.868 -0.695 0.000 0.866 114 T HN 0.243 nan 8.240 nan 0.000 0.434 115 I N 1.099 121.475 120.570 -0.324 0.000 2.252 115 I HA -0.043 4.220 4.170 0.155 0.000 0.245 115 I C 2.382 178.421 176.117 -0.131 0.000 1.102 115 I CA 1.425 62.638 61.300 -0.145 0.000 1.385 115 I CB -1.172 36.768 38.000 -0.100 0.000 1.064 115 I HN 0.313 nan 8.210 nan 0.000 0.414 116 M N 0.179 119.587 119.600 -0.320 0.000 2.229 116 M HA -0.133 4.440 4.480 0.155 0.000 0.264 116 M C 2.199 178.445 176.300 -0.089 0.000 1.063 116 M CA 1.560 56.723 55.300 -0.230 0.000 1.114 116 M CB -0.632 31.694 32.600 -0.457 0.000 1.387 116 M HN 0.201 nan 8.290 nan 0.000 0.420 117 T N -0.258 114.183 114.554 -0.188 0.000 2.857 117 T HA -0.104 4.339 4.350 0.155 0.000 0.266 117 T C 1.792 176.343 174.700 -0.248 0.000 1.048 117 T CA 1.007 63.000 62.100 -0.180 0.000 1.139 117 T CB -0.244 68.508 68.868 -0.192 0.000 0.874 117 T HN 0.371 nan 8.240 nan 0.000 0.455 118 R N -0.022 120.215 120.500 -0.438 0.000 2.120 118 R HA -0.097 4.335 4.340 0.155 0.000 0.234 118 R C 0.690 176.585 176.300 -0.676 0.000 1.123 118 R CA 1.389 57.054 56.100 -0.725 0.000 0.975 118 R CB -0.069 29.453 30.300 -1.296 0.000 0.866 118 R HN 0.434 nan 8.270 nan 0.000 0.446 119 Y N -0.373 119.893 120.300 -0.056 0.000 2.681 119 Y HA 0.274 4.920 4.550 0.160 0.000 0.267 119 Y C 0.346 176.278 175.900 0.054 0.000 1.166 119 Y CA -0.955 57.153 58.100 0.014 0.000 1.209 119 Y CB 0.001 38.514 38.460 0.089 0.000 1.161 119 Y HN -0.001 nan 8.280 nan 0.000 0.534 120 I N 0.885 121.518 120.570 0.106 0.000 2.906 120 I HA 0.032 4.295 4.170 0.155 0.000 0.302 120 I C 1.391 177.559 176.117 0.086 0.000 1.220 120 I CA 1.768 63.124 61.300 0.093 0.000 1.441 120 I CB 0.337 38.347 38.000 0.017 0.000 1.336 120 I HN 0.668 nan 8.210 nan 0.000 0.565 121 G N 5.863 114.721 108.800 0.097 0.000 2.205 121 G HA2 -0.329 3.724 3.960 0.155 0.000 0.261 121 G HA3 -0.329 3.724 3.960 0.155 0.000 0.261 121 G C 0.865 175.800 174.900 0.058 0.000 0.980 121 G CA 0.619 45.760 45.100 0.067 0.000 0.632 121 G HN 0.712 nan 8.290 nan 0.000 0.533 122 K N -0.404 120.041 120.400 0.076 0.000 2.355 122 K HA 0.369 4.782 4.320 0.155 0.000 0.198 122 K C 0.419 177.008 176.600 -0.018 0.000 1.039 122 K CA 0.061 56.370 56.287 0.036 0.000 1.075 122 K CB 0.851 33.386 32.500 0.058 0.000 0.870 122 K HN 0.341 nan 8.250 nan 0.000 0.540 123 I N 1.359 121.927 120.570 -0.004 0.000 2.389 123 I HA 0.225 4.488 4.170 0.155 0.000 0.288 123 I C 1.207 177.283 176.117 -0.069 0.000 0.999 123 I CA -0.324 60.896 61.300 -0.134 0.000 1.129 123 I CB 1.552 39.389 38.000 -0.271 0.000 1.288 123 I HN 0.050 nan 8.210 nan 0.000 0.444 124 R N 4.261 124.696 120.500 -0.109 0.000 2.066 124 R HA 0.114 4.546 4.340 0.155 0.000 0.232 124 R C 0.408 176.725 176.300 0.027 0.000 1.131 124 R CA 1.210 57.291 56.100 -0.032 0.000 0.955 124 R CB 0.452 30.712 30.300 -0.066 0.000 0.851 124 R HN 0.797 nan 8.270 nan 0.000 0.432 125 A N -1.064 121.721 122.820 -0.058 0.000 2.587 125 A HA 0.541 4.954 4.320 0.155 0.000 0.293 125 A C -2.133 175.415 177.584 -0.060 0.000 1.087 125 A CA -0.690 51.385 52.037 0.063 0.000 0.692 125 A CB 0.796 19.825 19.000 0.047 0.000 1.291 125 A HN 0.277 nan 8.150 nan 0.000 0.407 126 W N 0.437 121.794 121.300 0.096 0.000 2.883 126 W HA 0.468 5.225 4.660 0.162 0.000 0.335 126 W C -1.087 175.492 176.519 0.100 0.000 1.083 126 W CA -0.126 57.255 57.345 0.059 0.000 1.233 126 W CB 2.064 31.549 29.460 0.043 0.000 1.412 126 W HN 0.572 nan 8.180 nan 0.000 0.490 127 D N 2.842 123.445 120.400 0.338 0.000 2.453 127 D HA 0.106 4.838 4.640 0.155 0.000 0.223 127 D C 1.071 177.485 176.300 0.190 0.000 1.183 127 D CA 0.193 54.347 54.000 0.255 0.000 0.933 127 D CB 1.347 42.268 40.800 0.202 0.000 1.038 127 D HN 0.091 nan 8.370 nan 0.000 0.513 128 V N 1.938 121.909 119.914 0.094 0.000 2.270 128 V HA -0.107 4.106 4.120 0.155 0.000 0.245 128 V C 1.088 177.058 176.094 -0.207 0.000 1.043 128 V CA 1.003 63.178 62.300 -0.209 0.000 1.014 128 V CB 0.105 31.495 31.823 -0.722 0.000 0.645 128 V HN 0.265 nan 8.190 nan 0.000 0.447 129 V N 1.064 120.907 119.914 -0.119 0.000 2.495 129 V HA 0.374 4.586 4.120 0.155 0.000 0.298 129 V C -0.420 175.747 176.094 0.122 0.000 1.031 129 V CA -0.626 61.684 62.300 0.017 0.000 0.871 129 V CB 1.538 33.393 31.823 0.054 0.000 0.988 129 V HN 0.471 nan 8.190 nan 0.000 0.432 130 N N 2.803 121.572 118.700 0.115 0.000 2.342 130 N HA 0.306 5.139 4.740 0.155 0.000 0.293 130 N C -0.440 175.226 175.510 0.259 0.000 1.026 130 N CA -0.466 52.601 53.050 0.028 0.000 0.857 130 N CB 1.392 39.605 38.487 -0.456 0.000 1.256 130 N HN 0.832 nan 8.380 nan 0.000 0.484 131 E N 1.050 121.428 120.200 0.296 0.000 2.228 131 E HA -0.246 4.197 4.350 0.155 0.000 0.213 131 E C 0.208 177.074 176.600 0.443 0.000 1.282 131 E CA 0.326 56.988 56.400 0.438 0.000 0.707 131 E CB -1.174 28.939 29.700 0.688 0.000 1.150 131 E HN 0.636 nan 8.360 nan 0.000 0.362 132 A N -0.120 122.921 122.820 0.369 0.000 2.238 132 A HA 0.194 4.607 4.320 0.155 0.000 0.208 132 A C 0.261 177.835 177.584 -0.016 0.000 1.177 132 A CA 0.398 52.566 52.037 0.218 0.000 0.804 132 A CB 0.183 19.267 19.000 0.140 0.000 0.823 132 A HN 0.242 nan 8.150 nan 0.000 0.482 133 F N 0.298 120.330 119.950 0.136 0.000 2.480 133 F HA 0.393 5.013 4.527 0.154 0.000 0.329 133 F C 0.370 176.180 175.800 0.015 0.000 1.091 133 F CA -1.088 56.953 58.000 0.067 0.000 0.972 133 F CB 1.050 40.065 39.000 0.026 0.000 1.150 133 F HN -0.030 nan 8.300 nan 0.000 0.467 134 N N 1.391 120.205 118.700 0.190 0.000 2.408 134 N HA 0.084 4.916 4.740 0.155 0.000 0.260 134 N C 0.944 176.516 175.510 0.104 0.000 1.242 134 N CA -0.202 52.914 53.050 0.111 0.000 0.959 134 N CB 0.696 39.229 38.487 0.076 0.000 1.201 134 N HN 0.535 nan 8.380 nan 0.000 0.511 135 E N 0.260 120.500 120.200 0.067 0.000 2.338 135 E HA -0.144 4.299 4.350 0.155 0.000 0.197 135 E C 0.519 177.144 176.600 0.041 0.000 1.007 135 E CA 0.828 57.254 56.400 0.044 0.000 0.849 135 E CB -0.133 29.602 29.700 0.057 0.000 0.774 135 E HN 0.589 nan 8.360 nan 0.000 0.506 136 D N -1.036 119.396 120.400 0.054 0.000 2.339 136 D HA 0.060 4.792 4.640 0.155 0.000 0.217 136 D C 1.313 177.646 176.300 0.056 0.000 1.050 136 D CA 0.677 54.703 54.000 0.043 0.000 0.856 136 D CB 0.275 41.098 40.800 0.038 0.000 0.922 136 D HN 0.156 nan 8.370 nan 0.000 0.518 137 G N 0.487 109.346 108.800 0.099 0.000 2.213 137 G HA2 -0.285 3.768 3.960 0.155 0.000 0.236 137 G HA3 -0.285 3.768 3.960 0.155 0.000 0.236 137 G C 0.458 175.516 174.900 0.264 0.000 0.991 137 G CA 0.360 45.553 45.100 0.154 0.000 0.629 137 G HN 0.787 nan 8.290 nan 0.000 0.517 138 S N 0.237 116.032 115.700 0.160 0.000 2.614 138 S HA 0.706 5.268 4.470 0.155 0.000 0.265 138 S C 0.517 175.154 174.600 0.062 0.000 1.303 138 S CA -0.666 57.594 58.200 0.101 0.000 1.000 138 S CB 1.423 64.655 63.200 0.053 0.000 0.935 138 S HN 0.678 nan 8.310 nan 0.000 0.551 139 L N 1.625 122.824 121.223 -0.040 0.000 2.380 139 L HA 0.337 4.770 4.340 0.155 0.000 0.273 139 L C 1.214 178.064 176.870 -0.033 0.000 1.138 139 L CA -0.447 54.310 54.840 -0.138 0.000 0.832 139 L CB 0.424 42.427 42.059 -0.093 0.000 1.124 139 L HN 0.724 nan 8.230 nan 0.000 0.454 140 R N 2.931 123.414 120.500 -0.028 0.000 2.522 140 R HA 0.006 4.439 4.340 0.155 0.000 0.284 140 R C -0.282 176.008 176.300 -0.017 0.000 1.032 140 R CA -0.091 56.000 56.100 -0.016 0.000 1.049 140 R CB 0.389 30.674 30.300 -0.025 0.000 0.956 140 R HN 0.575 nan 8.270 nan 0.000 0.422 141 Q N 3.408 123.181 119.800 -0.045 0.000 2.837 141 Q HA 0.053 4.485 4.340 0.155 0.000 0.235 141 Q C 0.015 175.956 176.000 -0.099 0.000 1.348 141 Q CA -0.125 55.648 55.803 -0.051 0.000 0.990 141 Q CB 0.560 29.272 28.738 -0.043 0.000 1.570 141 Q HN 0.639 nan 8.270 nan 0.000 0.575 142 T N -3.522 110.971 114.554 -0.103 0.000 2.862 142 T HA 0.164 4.606 4.350 0.155 0.000 0.276 142 T C 1.165 175.735 174.700 -0.216 0.000 0.974 142 T CA -0.754 61.260 62.100 -0.143 0.000 0.966 142 T CB 1.337 70.183 68.868 -0.037 0.000 1.072 142 T HN 0.188 nan 8.240 nan 0.000 0.538 143 V N 0.335 120.037 119.914 -0.352 0.000 2.380 143 V HA -0.109 4.103 4.120 0.155 0.000 0.251 143 V C 2.060 177.837 176.094 -0.528 0.000 1.063 143 V CA 1.897 63.907 62.300 -0.484 0.000 1.055 143 V CB -1.231 30.183 31.823 -0.682 0.000 0.657 143 V HN 0.823 nan 8.190 nan 0.000 0.455 144 F N 0.775 120.492 119.950 -0.388 0.000 2.146 144 F HA -0.078 4.543 4.527 0.156 0.000 0.298 144 F C 2.312 177.798 175.800 -0.524 0.000 1.096 144 F CA 2.105 59.769 58.000 -0.561 0.000 1.275 144 F CB -1.026 37.371 39.000 -1.005 0.000 1.008 144 F HN 0.301 nan 8.300 nan 0.000 0.480 145 N N 0.144 118.679 118.700 -0.275 0.000 2.171 145 N HA -0.141 4.691 4.740 0.155 0.000 0.184 145 N C 1.528 177.044 175.510 0.010 0.000 1.021 145 N CA 1.201 54.260 53.050 0.015 0.000 0.854 145 N CB -0.236 38.314 38.487 0.105 0.000 0.994 145 N HN 0.001 nan 8.380 nan 0.000 0.426 146 N N -0.396 118.265 118.700 -0.066 0.000 2.142 146 N HA -0.075 4.758 4.740 0.155 0.000 0.186 146 N C 1.514 176.992 175.510 -0.055 0.000 1.023 146 N CA 0.919 53.932 53.050 -0.061 0.000 0.852 146 N CB -0.230 38.198 38.487 -0.100 0.000 0.998 146 N HN 0.124 nan 8.380 nan 0.000 0.424 147 V N 0.745 120.609 119.914 -0.085 0.000 2.492 147 V HA 0.093 4.305 4.120 0.155 0.000 0.241 147 V C 2.086 178.179 176.094 -0.002 0.000 1.041 147 V CA 0.752 63.015 62.300 -0.061 0.000 1.057 147 V CB 0.007 31.763 31.823 -0.113 0.000 0.711 147 V HN 0.130 nan 8.190 nan 0.000 0.468 148 I N -0.408 120.181 120.570 0.030 0.000 2.703 148 I HA 0.364 4.627 4.170 0.155 0.000 0.259 148 I C 1.264 177.457 176.117 0.128 0.000 1.151 148 I CA 1.023 62.383 61.300 0.100 0.000 1.470 148 I CB -0.204 37.900 38.000 0.173 0.000 1.112 148 I HN 0.495 nan 8.210 nan 0.000 0.437 149 G N 1.042 109.929 108.800 0.146 0.000 2.631 149 G HA2 -0.240 3.813 3.960 0.155 0.000 0.504 149 G HA3 -0.240 3.813 3.960 0.155 0.000 0.504 149 G C 0.321 175.384 174.900 0.272 0.000 1.306 149 G CA 0.018 45.216 45.100 0.163 0.000 0.897 149 G HN 0.262 nan 8.290 nan 0.000 0.520 150 E N -0.799 119.523 120.200 0.205 0.000 2.171 150 E HA -0.170 4.272 4.350 0.155 0.000 0.197 150 E C 1.651 178.327 176.600 0.126 0.000 0.997 150 E CA 1.645 58.158 56.400 0.189 0.000 0.810 150 E CB -0.052 29.739 29.700 0.151 0.000 0.738 150 E HN 0.443 nan 8.360 nan 0.000 0.467 151 D N -0.694 119.784 120.400 0.130 0.000 2.350 151 D HA -0.152 4.580 4.640 0.155 0.000 0.216 151 D C 1.473 177.805 176.300 0.055 0.000 0.968 151 D CA 0.562 54.607 54.000 0.076 0.000 0.894 151 D CB -0.255 40.597 40.800 0.087 0.000 0.909 151 D HN 0.513 nan 8.370 nan 0.000 0.520 152 Y N 0.085 120.409 120.300 0.040 0.000 2.256 152 Y HA -0.144 4.498 4.550 0.153 0.000 0.288 152 Y C 1.950 177.820 175.900 -0.050 0.000 1.155 152 Y CA 0.893 59.006 58.100 0.022 0.000 1.203 152 Y CB -0.720 37.787 38.460 0.079 0.000 0.980 152 Y HN -0.065 nan 8.280 nan 0.000 0.530 153 I N 0.952 121.065 120.570 -0.762 0.000 2.133 153 I HA -0.150 4.112 4.170 0.155 0.000 0.238 153 I C -0.462 175.450 176.117 -0.342 0.000 1.074 153 I CA 1.135 62.004 61.300 -0.719 0.000 1.342 153 I CB -1.410 35.987 38.000 -1.004 0.000 1.053 153 I HN 0.157 nan 8.210 nan 0.000 0.404 154 P HA -0.155 nan 4.420 nan 0.000 0.216 154 P C 1.851 179.122 177.300 -0.048 0.000 1.150 154 P CA 1.578 64.573 63.100 -0.175 0.000 0.837 154 P CB -0.009 31.618 31.700 -0.121 0.000 0.786 155 I N -0.766 119.781 120.570 -0.040 0.000 2.226 155 I HA -0.273 3.989 4.170 0.155 0.000 0.245 155 I C 2.309 178.408 176.117 -0.031 0.000 1.100 155 I CA 1.526 62.824 61.300 -0.003 0.000 1.374 155 I CB -0.812 37.213 38.000 0.042 0.000 1.057 155 I HN -0.076 nan 8.210 nan 0.000 0.413 156 A N 0.732 123.504 122.820 -0.080 0.000 1.877 156 A HA -0.213 4.200 4.320 0.155 0.000 0.216 156 A C 2.095 179.508 177.584 -0.285 0.000 1.186 156 A CA 1.631 53.552 52.037 -0.192 0.000 0.620 156 A CB -0.984 17.849 19.000 -0.278 0.000 0.822 156 A HN 0.324 nan 8.150 nan 0.000 0.443 157 F N -0.438 119.423 119.950 -0.147 0.000 2.146 157 F HA -0.075 4.542 4.527 0.150 0.000 0.298 157 F C 2.538 178.285 175.800 -0.089 0.000 1.096 157 F CA 1.706 59.632 58.000 -0.124 0.000 1.275 157 F CB -0.349 38.555 39.000 -0.161 0.000 1.008 157 F HN 0.066 nan 8.300 nan 0.000 0.480 158 R N -0.352 120.195 120.500 0.077 0.000 2.083 158 R HA -0.139 4.294 4.340 0.155 0.000 0.237 158 R C 2.148 178.446 176.300 -0.003 0.000 1.137 158 R CA 2.105 58.225 56.100 0.034 0.000 0.951 158 R CB -0.980 29.332 30.300 0.020 0.000 0.851 158 R HN 0.176 nan 8.270 nan 0.000 0.434 159 T N 0.397 114.930 114.554 -0.035 0.000 2.746 159 T HA -0.135 4.308 4.350 0.155 0.000 0.267 159 T C 1.889 176.532 174.700 -0.096 0.000 1.039 159 T CA 1.379 63.443 62.100 -0.061 0.000 1.142 159 T CB -0.298 68.528 68.868 -0.069 0.000 0.866 159 T HN 0.399 nan 8.240 nan 0.000 0.444 160 A N 1.743 124.482 122.820 -0.134 0.000 1.902 160 A HA -0.092 4.321 4.320 0.155 0.000 0.217 160 A C 2.260 179.798 177.584 -0.077 0.000 1.181 160 A CA 1.890 53.823 52.037 -0.174 0.000 0.623 160 A CB -0.523 18.332 19.000 -0.243 0.000 0.818 160 A HN 0.326 nan 8.150 nan 0.000 0.443 161 R N 0.245 120.739 120.500 -0.010 0.000 2.096 161 R HA -0.012 4.420 4.340 0.155 0.000 0.235 161 R C 2.050 178.352 176.300 0.004 0.000 1.127 161 R CA 1.914 58.029 56.100 0.025 0.000 0.968 161 R CB -0.783 29.547 30.300 0.049 0.000 0.861 161 R HN 0.385 nan 8.270 nan 0.000 0.440 162 A N 0.012 122.823 122.820 -0.015 0.000 1.929 162 A HA 0.083 4.495 4.320 0.155 0.000 0.216 162 A C 2.333 179.896 177.584 -0.035 0.000 1.176 162 A CA 1.423 53.449 52.037 -0.019 0.000 0.628 162 A CB -0.875 18.112 19.000 -0.022 0.000 0.816 162 A HN 0.465 nan 8.150 nan 0.000 0.444 163 A N -1.157 121.626 122.820 -0.062 0.000 1.898 163 A HA 0.025 4.438 4.320 0.155 0.000 0.216 163 A C 0.933 178.486 177.584 -0.052 0.000 1.181 163 A CA 1.723 53.710 52.037 -0.084 0.000 0.620 163 A CB -0.064 18.846 19.000 -0.149 0.000 0.819 163 A HN 0.404 nan 8.150 nan 0.000 0.442 164 D N -2.310 118.075 120.400 -0.024 0.000 2.337 164 D HA 0.221 4.953 4.640 0.155 0.000 0.238 164 D C -2.460 173.872 176.300 0.053 0.000 1.331 164 D CA -1.404 52.613 54.000 0.029 0.000 0.967 164 D CB 1.263 42.112 40.800 0.083 0.000 1.382 164 D HN 0.011 nan 8.370 nan 0.000 0.549 165 P HA -0.051 nan 4.420 nan 0.000 0.234 165 P C 0.830 178.170 177.300 0.068 0.000 1.167 165 P CA 0.461 63.591 63.100 0.050 0.000 0.763 165 P CB 0.446 32.166 31.700 0.033 0.000 0.835 166 N N 0.356 119.102 118.700 0.077 0.000 2.416 166 N HA 0.011 4.844 4.740 0.155 0.000 0.177 166 N C 0.529 176.109 175.510 0.117 0.000 1.036 166 N CA 0.158 53.258 53.050 0.084 0.000 0.901 166 N CB -0.275 38.257 38.487 0.075 0.000 0.976 166 N HN -0.034 nan 8.380 nan 0.000 0.444 167 A N 0.519 123.435 122.820 0.160 0.000 2.354 167 A HA 0.305 4.717 4.320 0.155 0.000 0.269 167 A C -0.215 177.507 177.584 0.230 0.000 1.109 167 A CA -0.444 51.728 52.037 0.225 0.000 0.800 167 A CB 0.386 19.617 19.000 0.386 0.000 1.045 167 A HN 0.121 nan 8.150 nan 0.000 0.489 168 K N 2.253 122.808 120.400 0.258 0.000 2.297 168 K HA 0.298 4.711 4.320 0.155 0.000 0.286 168 K C -0.750 176.096 176.600 0.411 0.000 1.053 168 K CA 0.223 56.684 56.287 0.290 0.000 0.940 168 K CB 0.750 33.467 32.500 0.361 0.000 1.019 168 K HN 0.590 nan 8.250 nan 0.000 0.475 169 L N 4.618 126.042 121.223 0.335 0.000 2.257 169 L HA 0.325 4.758 4.340 0.155 0.000 0.290 169 L C -0.432 176.727 176.870 0.482 0.000 1.044 169 L CA -0.808 54.303 54.840 0.451 0.000 0.810 169 L CB 0.081 42.417 42.059 0.462 0.000 1.193 169 L HN 0.397 nan 8.230 nan 0.000 0.425 170 Y N 3.148 123.681 120.300 0.387 0.000 2.446 170 Y HA 0.511 5.160 4.550 0.166 0.000 0.338 170 Y C 0.033 176.192 175.900 0.433 0.000 1.055 170 Y CA -0.669 57.628 58.100 0.329 0.000 1.101 170 Y CB 2.315 40.904 38.460 0.216 0.000 1.221 170 Y HN 0.412 nan 8.280 nan 0.000 0.460 171 I N 3.583 124.449 120.570 0.492 0.000 2.354 171 I HA 0.345 4.607 4.170 0.155 0.000 0.292 171 I C -0.933 175.388 176.117 0.341 0.000 0.989 171 I CA -0.303 61.269 61.300 0.452 0.000 1.188 171 I CB 0.449 38.681 38.000 0.387 0.000 1.342 171 I HN 0.681 nan 8.210 nan 0.000 0.457 172 N N 5.811 124.677 118.700 0.277 0.000 2.314 172 N HA 0.357 5.190 4.740 0.155 0.000 0.304 172 N C -1.689 173.921 175.510 0.167 0.000 1.073 172 N CA -0.403 52.763 53.050 0.195 0.000 0.822 172 N CB 1.436 40.001 38.487 0.130 0.000 1.280 172 N HN 0.623 nan 8.380 nan 0.000 0.489 173 D N 0.649 121.125 120.400 0.128 0.000 2.639 173 D HA 0.236 4.969 4.640 0.155 0.000 0.271 173 D C -1.352 175.015 176.300 0.111 0.000 1.254 173 D CA -0.199 53.871 54.000 0.117 0.000 0.810 173 D CB 1.465 42.310 40.800 0.075 0.000 1.351 173 D HN 0.481 nan 8.370 nan 0.000 0.427 174 Y N -0.552 119.794 120.300 0.077 0.000 2.650 174 Y HA 0.562 5.200 4.550 0.147 0.000 0.331 174 Y C 0.532 176.475 175.900 0.070 0.000 1.082 174 Y CA -0.874 57.269 58.100 0.072 0.000 1.171 174 Y CB 0.523 39.059 38.460 0.127 0.000 1.326 174 Y HN 0.272 nan 8.280 nan 0.000 0.513 175 N N 0.192 119.027 118.700 0.224 0.000 2.754 175 N HA -0.178 4.655 4.740 0.155 0.000 0.248 175 N C -0.789 174.719 175.510 -0.004 0.000 1.093 175 N CA 1.101 54.216 53.050 0.108 0.000 0.699 175 N CB -1.375 37.169 38.487 0.095 0.000 1.016 175 N HN 0.835 nan 8.380 nan 0.000 0.552 176 L N -0.728 120.492 121.223 -0.005 0.000 2.984 176 L HA 0.208 4.641 4.340 0.155 0.000 0.246 176 L C 0.742 177.600 176.870 -0.019 0.000 1.268 176 L CA -0.258 54.558 54.840 -0.040 0.000 1.054 176 L CB 0.285 42.312 42.059 -0.053 0.000 1.393 176 L HN -0.039 nan 8.230 nan 0.000 0.532 177 D N -0.573 119.829 120.400 0.003 0.000 2.348 177 D HA 0.001 4.734 4.640 0.155 0.000 0.211 177 D C 0.958 177.256 176.300 -0.002 0.000 0.998 177 D CA 0.502 54.505 54.000 0.004 0.000 0.873 177 D CB 0.817 41.631 40.800 0.023 0.000 0.925 177 D HN 0.160 nan 8.370 nan 0.000 0.524 178 S N -0.343 115.354 115.700 -0.006 0.000 2.502 178 S HA 0.517 5.079 4.470 0.155 0.000 0.304 178 S C 0.848 175.436 174.600 -0.020 0.000 1.097 178 S CA -0.483 57.712 58.200 -0.008 0.000 1.045 178 S CB 1.839 65.039 63.200 -0.001 0.000 1.019 178 S HN 0.027 nan 8.310 nan 0.000 0.481 179 A N 3.490 126.298 122.820 -0.021 0.000 2.024 179 A HA -0.033 4.380 4.320 0.155 0.000 0.220 179 A C 2.106 179.673 177.584 -0.029 0.000 1.164 179 A CA 2.027 54.048 52.037 -0.028 0.000 0.643 179 A CB -0.874 18.112 19.000 -0.024 0.000 0.806 179 A HN 1.320 nan 8.150 nan 0.000 0.451 180 S N -1.516 114.171 115.700 -0.022 0.000 2.558 180 S HA 0.174 4.737 4.470 0.155 0.000 0.217 180 S C 0.684 175.271 174.600 -0.021 0.000 0.975 180 S CA -0.091 58.097 58.200 -0.020 0.000 0.912 180 S CB -0.101 63.092 63.200 -0.013 0.000 0.776 180 S HN 0.242 nan 8.310 nan 0.000 0.526 181 K N 3.272 123.658 120.400 -0.023 0.000 2.489 181 K HA 0.255 4.668 4.320 0.155 0.000 0.278 181 K C -1.861 174.717 176.600 -0.037 0.000 1.000 181 K CA -1.952 54.321 56.287 -0.023 0.000 1.012 181 K CB 0.262 32.747 32.500 -0.024 0.000 0.903 181 K HN -0.018 nan 8.250 nan 0.000 0.485 182 P HA -0.186 nan 4.420 nan 0.000 0.216 182 P C 0.693 177.957 177.300 -0.059 0.000 1.150 182 P CA 1.281 64.362 63.100 -0.032 0.000 0.837 182 P CB 0.252 31.946 31.700 -0.010 0.000 0.786 183 K N -0.830 119.528 120.400 -0.069 0.000 2.057 183 K HA -0.112 4.301 4.320 0.155 0.000 0.207 183 K C 1.794 178.267 176.600 -0.213 0.000 1.049 183 K CA 1.810 58.018 56.287 -0.132 0.000 0.931 183 K CB -0.475 31.953 32.500 -0.119 0.000 0.714 183 K HN 0.085 nan 8.250 nan 0.000 0.440 184 T N 0.227 114.693 114.554 -0.148 0.000 2.708 184 T HA -0.110 4.333 4.350 0.155 0.000 0.266 184 T C 1.984 176.589 174.700 -0.158 0.000 1.037 184 T CA 1.726 63.737 62.100 -0.147 0.000 1.146 184 T CB -0.241 68.573 68.868 -0.089 0.000 0.865 184 T HN 0.192 nan 8.240 nan 0.000 0.435 185 S N 1.507 117.133 115.700 -0.124 0.000 2.368 185 S HA -0.014 4.549 4.470 0.155 0.000 0.225 185 S C 2.605 177.117 174.600 -0.146 0.000 1.030 185 S CA 0.921 59.054 58.200 -0.111 0.000 0.999 185 S CB -0.611 62.543 63.200 -0.076 0.000 0.844 185 S HN 0.596 nan 8.310 nan 0.000 0.459 186 A N 1.417 124.133 122.820 -0.173 0.000 1.877 186 A HA -0.035 4.378 4.320 0.155 0.000 0.216 186 A C 2.126 179.504 177.584 -0.344 0.000 1.186 186 A CA 1.345 53.269 52.037 -0.188 0.000 0.620 186 A CB -0.728 18.206 19.000 -0.111 0.000 0.822 186 A HN 0.485 nan 8.150 nan 0.000 0.443 187 I N -0.577 119.626 120.570 -0.611 0.000 2.286 187 I HA -0.178 4.085 4.170 0.155 0.000 0.248 187 I C 2.199 178.149 176.117 -0.278 0.000 1.115 187 I CA 1.060 61.951 61.300 -0.681 0.000 1.392 187 I CB 0.046 37.593 38.000 -0.755 0.000 1.065 187 I HN 0.163 nan 8.210 nan 0.000 0.418 188 V N 1.237 121.022 119.914 -0.215 0.000 2.295 188 V HA -0.263 3.949 4.120 0.155 0.000 0.246 188 V C 2.548 178.562 176.094 -0.134 0.000 1.049 188 V CA 1.647 63.864 62.300 -0.137 0.000 1.024 188 V CB -0.732 31.025 31.823 -0.111 0.000 0.648 188 V HN 0.352 nan 8.190 nan 0.000 0.447 189 K N -0.189 120.122 120.400 -0.149 0.000 2.026 189 K HA -0.105 4.308 4.320 0.155 0.000 0.208 189 K C 2.278 178.752 176.600 -0.209 0.000 1.048 189 K CA 1.149 57.348 56.287 -0.146 0.000 0.929 189 K CB -0.495 31.929 32.500 -0.126 0.000 0.713 189 K HN 0.240 nan 8.250 nan 0.000 0.439 190 R N 0.769 121.105 120.500 -0.274 0.000 2.092 190 R HA -0.031 4.401 4.340 0.155 0.000 0.231 190 R C 2.348 178.307 176.300 -0.569 0.000 1.119 190 R CA 0.671 56.437 56.100 -0.557 0.000 0.970 190 R CB -0.740 29.226 30.300 -0.558 0.000 0.864 190 R HN 0.008 nan 8.270 nan 0.000 0.440 191 V N 1.537 121.350 119.914 -0.168 0.000 2.427 191 V HA -0.225 3.987 4.120 0.155 0.000 0.248 191 V C 2.283 178.382 176.094 0.007 0.000 1.051 191 V CA 1.609 63.960 62.300 0.084 0.000 1.048 191 V CB -0.310 31.560 31.823 0.079 0.000 0.666 191 V HN 0.323 nan 8.190 nan 0.000 0.456 192 K N 0.055 120.414 120.400 -0.069 0.000 2.057 192 K HA -0.204 4.209 4.320 0.155 0.000 0.207 192 K C 2.234 178.801 176.600 -0.055 0.000 1.049 192 K CA 1.463 57.716 56.287 -0.056 0.000 0.931 192 K CB -0.242 32.216 32.500 -0.069 0.000 0.714 192 K HN 0.423 nan 8.250 nan 0.000 0.440 193 K N -0.164 120.160 120.400 -0.127 0.000 2.057 193 K HA -0.142 4.270 4.320 0.155 0.000 0.207 193 K C 2.033 178.619 176.600 -0.022 0.000 1.049 193 K CA 1.249 57.458 56.287 -0.130 0.000 0.931 193 K CB -0.057 32.287 32.500 -0.260 0.000 0.714 193 K HN 0.243 nan 8.250 nan 0.000 0.440 194 W N 1.408 122.679 121.300 -0.047 0.000 2.381 194 W HA -0.023 4.727 4.660 0.151 0.000 0.301 194 W C 2.017 178.487 176.519 -0.082 0.000 1.205 194 W CA 0.673 57.976 57.345 -0.070 0.000 1.285 194 W CB -0.565 28.832 29.460 -0.106 0.000 1.133 194 W HN 0.112 nan 8.180 nan 0.000 0.521 195 R N 0.039 120.623 120.500 0.140 0.000 2.092 195 R HA -0.064 4.369 4.340 0.155 0.000 0.231 195 R C 2.352 178.672 176.300 0.032 0.000 1.119 195 R CA 1.471 57.598 56.100 0.044 0.000 0.970 195 R CB -0.714 29.590 30.300 0.006 0.000 0.864 195 R HN 0.004 nan 8.270 nan 0.000 0.440 196 A N 0.871 123.709 122.820 0.030 0.000 2.019 196 A HA -0.065 4.348 4.320 0.155 0.000 0.219 196 A C 2.098 179.700 177.584 0.029 0.000 1.164 196 A CA 1.619 53.666 52.037 0.016 0.000 0.644 196 A CB -0.286 18.714 19.000 0.001 0.000 0.805 196 A HN 0.381 nan 8.150 nan 0.000 0.449 197 A N -2.076 120.778 122.820 0.056 0.000 2.251 197 A HA 0.430 4.842 4.320 0.155 0.000 0.209 197 A C 1.686 179.300 177.584 0.051 0.000 1.187 197 A CA 1.150 53.224 52.037 0.063 0.000 0.823 197 A CB -0.682 18.381 19.000 0.105 0.000 0.846 197 A HN 1.815 nan 8.150 nan 0.000 0.486 198 G N -1.529 107.295 108.800 0.039 0.000 2.159 198 G HA2 -0.179 3.874 3.960 0.155 0.000 0.227 198 G HA3 -0.179 3.874 3.960 0.155 0.000 0.227 198 G C 0.105 175.011 174.900 0.010 0.000 0.986 198 G CA -0.027 45.086 45.100 0.022 0.000 0.651 198 G HN 0.757 nan 8.290 nan 0.000 0.523 199 V N 2.551 122.468 119.914 0.006 0.000 2.521 199 V HA 0.349 4.562 4.120 0.155 0.000 0.286 199 V C -0.987 175.050 176.094 -0.094 0.000 1.034 199 V CA -0.713 61.554 62.300 -0.054 0.000 1.045 199 V CB 1.124 32.871 31.823 -0.128 0.000 0.974 199 V HN 0.270 nan 8.190 nan 0.000 0.480 200 P HA 0.242 nan 4.420 nan 0.000 0.249 200 P C -0.486 176.734 177.300 -0.133 0.000 1.737 200 P CA 0.233 63.309 63.100 -0.040 0.000 1.128 200 P CB -0.108 31.620 31.700 0.047 0.000 1.942 201 I N 2.691 123.092 120.570 -0.281 0.000 2.330 201 I HA 0.177 4.440 4.170 0.155 0.000 0.286 201 I C 0.950 176.945 176.117 -0.204 0.000 1.025 201 I CA -0.375 60.672 61.300 -0.421 0.000 1.197 201 I CB 1.396 39.041 38.000 -0.590 0.000 1.358 201 I HN 0.001 nan 8.210 nan 0.000 0.467 202 D N 4.591 124.907 120.400 -0.141 0.000 2.271 202 D HA 0.122 4.855 4.640 0.155 0.000 0.206 202 D C 0.877 176.981 176.300 -0.327 0.000 0.967 202 D CA 0.589 54.499 54.000 -0.150 0.000 0.867 202 D CB 0.805 41.573 40.800 -0.054 0.000 0.960 202 D HN 0.658 nan 8.370 nan 0.000 0.509 203 G N -0.108 108.360 108.800 -0.554 0.000 2.704 203 G HA2 0.585 4.637 3.960 0.155 0.000 0.293 203 G HA3 0.585 4.637 3.960 0.155 0.000 0.293 203 G C -1.439 173.134 174.900 -0.545 0.000 1.421 203 G CA -0.658 43.908 45.100 -0.890 0.000 0.870 203 G HN -0.024 nan 8.290 nan 0.000 0.492 204 I N 1.087 121.514 120.570 -0.238 0.000 2.362 204 I HA 0.489 4.752 4.170 0.155 0.000 0.289 204 I C 0.696 176.956 176.117 0.239 0.000 0.994 204 I CA -0.720 60.602 61.300 0.036 0.000 1.158 204 I CB 2.085 40.090 38.000 0.009 0.000 1.315 204 I HN 0.561 nan 8.210 nan 0.000 0.451 205 G N 3.283 112.306 108.800 0.371 0.000 2.332 205 G HA2 0.400 4.453 3.960 0.155 0.000 0.310 205 G HA3 0.400 4.453 3.960 0.155 0.000 0.310 205 G C -0.753 174.224 174.900 0.128 0.000 1.123 205 G CA -0.264 45.017 45.100 0.301 0.000 0.873 205 G HN 0.474 nan 8.290 nan 0.000 0.460 206 S N 1.549 117.289 115.700 0.066 0.000 2.498 206 S HA 0.206 4.769 4.470 0.155 0.000 0.324 206 S C 1.240 175.817 174.600 -0.038 0.000 1.071 206 S CA -0.606 57.604 58.200 0.016 0.000 1.113 206 S CB 1.138 64.340 63.200 0.003 0.000 0.976 206 S HN 0.667 nan 8.310 nan 0.000 0.462 207 Q N 2.190 121.957 119.800 -0.056 0.000 2.096 207 Q HA -0.076 4.357 4.340 0.155 0.000 0.204 207 Q C 0.106 175.913 176.000 -0.323 0.000 0.982 207 Q CA 1.352 57.025 55.803 -0.217 0.000 0.850 207 Q CB -0.276 28.377 28.738 -0.142 0.000 0.901 207 Q HN 0.937 nan 8.270 nan 0.000 0.422 208 T N 0.414 114.874 114.554 -0.157 0.000 3.967 208 T HA -0.165 4.277 4.350 0.155 0.000 0.366 208 T C -0.975 173.631 174.700 -0.157 0.000 0.759 208 T CA 0.482 62.510 62.100 -0.120 0.000 1.971 208 T CB -1.916 66.891 68.868 -0.101 0.000 1.806 208 T HN 0.432 nan 8.240 nan 0.000 0.825 209 H N 0.590 119.709 119.070 0.083 0.000 2.872 209 H HA 0.542 5.229 4.556 0.217 0.000 0.273 209 H C 0.834 176.224 175.328 0.103 0.000 1.205 209 H CA -0.519 55.615 56.048 0.143 0.000 1.342 209 H CB 0.341 30.238 29.762 0.225 0.000 1.469 209 H HN 0.411 nan 8.280 nan 0.000 0.487 210 L N 1.492 122.788 121.223 0.122 0.000 2.375 210 L HA 0.419 4.852 4.340 0.155 0.000 0.268 210 L C 0.387 177.285 176.870 0.046 0.000 1.058 210 L CA -0.713 54.162 54.840 0.058 0.000 0.803 210 L CB 1.511 43.556 42.059 -0.022 0.000 1.212 210 L HN 0.452 nan 8.230 nan 0.000 0.451 211 S N 0.161 115.881 115.700 0.033 0.000 2.651 211 S HA 0.589 5.152 4.470 0.155 0.000 0.291 211 S C -0.073 174.530 174.600 0.005 0.000 1.141 211 S CA -0.723 57.490 58.200 0.021 0.000 1.027 211 S CB 1.767 64.983 63.200 0.028 0.000 1.043 211 S HN 0.683 nan 8.310 nan 0.000 0.530 212 A N 0.697 123.520 122.820 0.005 0.000 2.566 212 A HA 0.464 4.877 4.320 0.155 0.000 0.245 212 A C 1.450 179.038 177.584 0.006 0.000 1.056 212 A CA 0.538 52.578 52.037 0.005 0.000 0.757 212 A CB -1.263 17.744 19.000 0.011 0.000 0.979 212 A HN 1.794 nan 8.150 nan 0.000 0.508 213 G N 1.283 110.085 108.800 0.004 0.000 2.175 213 G HA2 -0.294 3.758 3.960 0.155 0.000 0.244 213 G HA3 -0.294 3.758 3.960 0.155 0.000 0.244 213 G C 0.851 175.752 174.900 0.002 0.000 0.982 213 G CA 0.762 45.865 45.100 0.006 0.000 0.641 213 G HN 0.873 nan 8.290 nan 0.000 0.527 214 Q N 0.216 120.015 119.800 -0.002 0.000 2.432 214 Q HA 0.230 4.663 4.340 0.155 0.000 0.205 214 Q C 2.612 178.605 176.000 -0.011 0.000 0.945 214 Q CA 1.224 57.026 55.803 -0.002 0.000 0.924 214 Q CB -0.434 28.307 28.738 0.006 0.000 1.016 214 Q HN 0.591 nan 8.270 nan 0.000 0.503 215 G N 0.568 109.355 108.800 -0.021 0.000 2.469 215 G HA2 -0.321 3.731 3.960 0.155 0.000 0.220 215 G HA3 -0.321 3.731 3.960 0.155 0.000 0.220 215 G C 1.379 176.272 174.900 -0.011 0.000 1.136 215 G CA 0.847 45.932 45.100 -0.026 0.000 0.759 215 G HN 0.457 nan 8.290 nan 0.000 0.562 216 A N 0.641 123.459 122.820 -0.003 0.000 1.978 216 A HA -0.005 4.408 4.320 0.155 0.000 0.220 216 A C 2.667 180.250 177.584 -0.002 0.000 1.170 216 A CA 2.221 54.258 52.037 0.000 0.000 0.636 216 A CB -0.512 18.490 19.000 0.003 0.000 0.810 216 A HN 0.315 nan 8.150 nan 0.000 0.448 217 S N -0.568 115.130 115.700 -0.003 0.000 2.423 217 S HA -0.114 4.449 4.470 0.155 0.000 0.231 217 S C 1.755 176.350 174.600 -0.008 0.000 1.014 217 S CA 1.212 59.409 58.200 -0.004 0.000 0.965 217 S CB -0.467 62.733 63.200 -0.001 0.000 0.785 217 S HN 0.783 nan 8.310 nan 0.000 0.495 218 I N 0.700 121.264 120.570 -0.010 0.000 3.001 218 I HA -0.060 4.203 4.170 0.155 0.000 0.268 218 I C 1.272 177.382 176.117 -0.013 0.000 1.267 218 I CA 1.230 62.521 61.300 -0.014 0.000 1.472 218 I CB -0.164 37.825 38.000 -0.019 0.000 1.089 218 I HN -0.067 nan 8.210 nan 0.000 0.468 219 D N 1.595 121.990 120.400 -0.009 0.000 2.178 219 D HA -0.113 4.620 4.640 0.155 0.000 0.201 219 D C 2.103 178.398 176.300 -0.010 0.000 0.980 219 D CA 1.673 55.669 54.000 -0.007 0.000 0.842 219 D CB 0.176 40.974 40.800 -0.003 0.000 0.948 219 D HN 0.613 nan 8.370 nan 0.000 0.472 220 A N 0.236 123.050 122.820 -0.011 0.000 2.014 220 A HA 0.358 4.771 4.320 0.155 0.000 0.210 220 A C 2.152 179.725 177.584 -0.017 0.000 1.188 220 A CA 0.957 52.986 52.037 -0.013 0.000 0.731 220 A CB -0.042 18.951 19.000 -0.011 0.000 0.858 220 A HN 0.164 nan 8.150 nan 0.000 0.464 221 A N -0.184 122.626 122.820 -0.018 0.000 1.898 221 A HA 0.034 4.447 4.320 0.155 0.000 0.216 221 A C 2.031 179.599 177.584 -0.026 0.000 1.181 221 A CA 1.586 53.609 52.037 -0.023 0.000 0.620 221 A CB -0.565 18.422 19.000 -0.021 0.000 0.819 221 A HN 0.497 nan 8.150 nan 0.000 0.442 222 L N 0.257 121.467 121.223 -0.022 0.000 2.046 222 L HA -0.034 4.399 4.340 0.155 0.000 0.208 222 L C -0.812 176.045 176.870 -0.022 0.000 1.077 222 L CA 2.134 56.961 54.840 -0.021 0.000 0.747 222 L CB -1.077 40.970 42.059 -0.020 0.000 0.896 222 L HN 0.157 nan 8.230 nan 0.000 0.432 223 P HA -0.118 nan 4.420 nan 0.000 0.218 223 P C 1.176 178.460 177.300 -0.026 0.000 1.149 223 P CA 1.205 64.292 63.100 -0.021 0.000 0.817 223 P CB -0.033 31.656 31.700 -0.019 0.000 0.785 224 N N -0.458 118.224 118.700 -0.030 0.000 2.084 224 N HA -0.113 4.720 4.740 0.155 0.000 0.190 224 N C 1.616 177.100 175.510 -0.043 0.000 1.030 224 N CA 1.252 54.280 53.050 -0.037 0.000 0.849 224 N CB -0.940 37.523 38.487 -0.039 0.000 1.012 224 N HN 0.026 nan 8.380 nan 0.000 0.423 225 L N -0.145 121.053 121.223 -0.042 0.000 2.083 225 L HA -0.085 4.348 4.340 0.155 0.000 0.209 225 L C 2.267 179.113 176.870 -0.040 0.000 1.083 225 L CA 1.238 56.051 54.840 -0.045 0.000 0.752 225 L CB -0.594 41.443 42.059 -0.036 0.000 0.899 225 L HN 0.202 nan 8.230 nan 0.000 0.433 226 A N -0.101 122.700 122.820 -0.033 0.000 2.067 226 A HA -0.159 4.254 4.320 0.155 0.000 0.219 226 A C 2.443 180.007 177.584 -0.034 0.000 1.158 226 A CA 1.476 53.494 52.037 -0.031 0.000 0.661 226 A CB -0.490 18.495 19.000 -0.024 0.000 0.801 226 A HN 0.523 nan 8.150 nan 0.000 0.452 227 S N -0.176 115.502 115.700 -0.036 0.000 2.515 227 S HA 0.159 4.722 4.470 0.155 0.000 0.231 227 S C 1.793 176.368 174.600 -0.041 0.000 0.987 227 S CA 0.920 59.099 58.200 -0.036 0.000 0.936 227 S CB -0.432 62.747 63.200 -0.036 0.000 0.766 227 S HN 0.808 nan 8.310 nan 0.000 0.528 228 A N 1.139 123.931 122.820 -0.046 0.000 2.172 228 A HA 0.416 4.829 4.320 0.155 0.000 0.216 228 A C 1.955 179.513 177.584 -0.043 0.000 1.154 228 A CA 0.951 52.958 52.037 -0.049 0.000 0.701 228 A CB -1.382 17.585 19.000 -0.054 0.000 0.789 228 A HN 1.608 nan 8.150 nan 0.000 0.465 229 G N -1.150 107.625 108.800 -0.041 0.000 2.157 229 G HA2 -0.233 3.819 3.960 0.155 0.000 0.248 229 G HA3 -0.233 3.819 3.960 0.155 0.000 0.248 229 G C 0.480 175.353 174.900 -0.044 0.000 0.979 229 G CA 0.835 45.913 45.100 -0.037 0.000 0.650 229 G HN 1.498 nan 8.290 nan 0.000 0.529 230 T N -1.188 113.331 114.554 -0.058 0.000 2.919 230 T HA 0.514 4.957 4.350 0.155 0.000 0.302 230 T C -0.572 174.086 174.700 -0.071 0.000 1.031 230 T CA -0.548 61.503 62.100 -0.081 0.000 1.127 230 T CB 1.764 70.557 68.868 -0.125 0.000 0.952 230 T HN -0.036 nan 8.240 nan 0.000 0.540 231 P HA -0.045 nan 4.420 nan 0.000 0.217 231 P C 0.260 177.537 177.300 -0.037 0.000 1.148 231 P CA 1.249 64.325 63.100 -0.041 0.000 0.828 231 P CB 0.181 31.863 31.700 -0.030 0.000 0.783 232 E N -2.080 118.074 120.200 -0.077 0.000 2.416 232 E HA 0.553 4.995 4.350 0.155 0.000 0.273 232 E C -1.262 175.297 176.600 -0.069 0.000 0.935 232 E CA -1.013 55.363 56.400 -0.040 0.000 0.784 232 E CB 2.659 32.375 29.700 0.027 0.000 1.301 232 E HN -0.377 nan 8.360 nan 0.000 0.454 233 V N 0.139 120.074 119.914 0.035 0.000 3.114 233 V HA 0.872 5.085 4.120 0.155 0.000 0.308 233 V C -1.243 174.953 176.094 0.169 0.000 1.168 233 V CA -0.640 61.706 62.300 0.077 0.000 1.015 233 V CB 1.993 33.830 31.823 0.023 0.000 1.050 233 V HN 0.862 nan 8.190 nan 0.000 0.433 234 A N 2.786 125.734 122.820 0.214 0.000 2.604 234 A HA 0.827 5.240 4.320 0.155 0.000 0.295 234 A C -1.675 175.947 177.584 0.064 0.000 1.067 234 A CA -0.491 51.627 52.037 0.136 0.000 0.683 234 A CB 1.510 20.635 19.000 0.208 0.000 1.281 234 A HN 0.563 nan 8.150 nan 0.000 0.407 235 I N 2.864 123.427 120.570 -0.012 0.000 2.301 235 I HA 0.230 4.493 4.170 0.155 0.000 0.292 235 I C 1.523 177.622 176.117 -0.030 0.000 1.046 235 I CA 0.374 61.651 61.300 -0.039 0.000 1.282 235 I CB 0.463 38.417 38.000 -0.077 0.000 1.409 235 I HN 0.893 nan 8.210 nan 0.000 0.484 236 T N 1.660 116.184 114.554 -0.049 0.000 3.040 236 T HA 0.193 4.636 4.350 0.155 0.000 0.252 236 T C 0.647 175.309 174.700 -0.063 0.000 1.064 236 T CA 0.205 62.269 62.100 -0.060 0.000 1.110 236 T CB 0.160 68.965 68.868 -0.105 0.000 0.921 236 T HN 0.605 nan 8.240 nan 0.000 0.480 237 E N 1.122 121.214 120.200 -0.179 0.000 4.230 237 E HA 0.316 4.758 4.350 0.155 0.000 0.218 237 E C -1.153 175.324 176.600 -0.205 0.000 1.140 237 E CA -0.547 55.738 56.400 -0.192 0.000 1.405 237 E CB 0.632 29.812 29.700 -0.867 0.000 1.193 237 E HN 0.196 nan 8.360 nan 0.000 0.423 238 L N 2.963 124.182 121.223 -0.007 0.000 2.499 238 L HA 0.134 4.567 4.340 0.155 0.000 0.273 238 L C -0.602 176.395 176.870 0.213 0.000 1.195 238 L CA 0.796 55.657 54.840 0.036 0.000 0.882 238 L CB 0.060 42.179 42.059 0.100 0.000 1.133 238 L HN 0.251 nan 8.230 nan 0.000 0.483 239 D N 3.844 124.338 120.400 0.156 0.000 2.706 239 D HA 0.461 5.194 4.640 0.155 0.000 0.225 239 D C -1.141 175.205 176.300 0.077 0.000 1.241 239 D CA -0.524 53.631 54.000 0.258 0.000 0.784 239 D CB 0.922 41.989 40.800 0.444 0.000 1.521 239 D HN 0.525 nan 8.370 nan 0.000 0.461 240 I N 0.006 120.584 120.570 0.014 0.000 2.548 240 I HA 0.752 5.014 4.170 0.155 0.000 0.287 240 I C -0.811 175.320 176.117 0.025 0.000 1.103 240 I CA -0.581 60.684 61.300 -0.058 0.000 1.049 240 I CB 1.750 39.584 38.000 -0.276 0.000 1.232 240 I HN 0.751 nan 8.210 nan 0.000 0.429 241 A N 5.260 128.087 122.820 0.010 0.000 2.561 241 A HA 0.454 4.867 4.320 0.155 0.000 0.251 241 A C 1.546 179.144 177.584 0.023 0.000 1.062 241 A CA 0.998 53.035 52.037 0.001 0.000 0.761 241 A CB -1.064 17.925 19.000 -0.017 0.000 0.986 241 A HN 2.331 nan 8.150 nan 0.000 0.510 242 G N 1.701 110.521 108.800 0.034 0.000 2.268 242 G HA2 0.103 4.156 3.960 0.155 0.000 0.240 242 G HA3 0.103 4.156 3.960 0.155 0.000 0.240 242 G C 1.132 176.087 174.900 0.091 0.000 1.010 242 G CA 1.066 46.194 45.100 0.047 0.000 0.618 242 G HN 2.681 nan 8.290 nan 0.000 0.516 243 A N -0.759 122.152 122.820 0.150 0.000 2.745 243 A HA 0.085 4.498 4.320 0.155 0.000 0.296 243 A C 1.372 179.113 177.584 0.263 0.000 1.500 243 A CA 2.440 54.659 52.037 0.302 0.000 0.766 243 A CB -2.364 16.802 19.000 0.275 0.000 1.030 243 A HN 2.610 nan 8.150 nan 0.000 0.489 244 T N -0.857 113.803 114.554 0.176 0.000 2.930 244 T HA 0.413 4.855 4.350 0.155 0.000 0.306 244 T C 1.528 176.349 174.700 0.203 0.000 1.045 244 T CA 0.559 62.743 62.100 0.140 0.000 1.134 244 T CB 0.728 69.643 68.868 0.080 0.000 0.961 244 T HN 0.847 nan 8.240 nan 0.000 0.545 245 S N 3.064 118.851 115.700 0.145 0.000 2.399 245 S HA -0.099 4.464 4.470 0.155 0.000 0.231 245 S C 2.184 176.863 174.600 0.131 0.000 1.022 245 S CA 1.670 59.953 58.200 0.139 0.000 0.983 245 S CB -0.531 62.708 63.200 0.066 0.000 0.803 245 S HN 0.910 nan 8.310 nan 0.000 0.480 246 T N 2.361 116.970 114.554 0.092 0.000 2.708 246 T HA -0.110 4.333 4.350 0.155 0.000 0.266 246 T C 1.450 176.190 174.700 0.067 0.000 1.037 246 T CA 1.331 63.471 62.100 0.066 0.000 1.146 246 T CB -0.436 68.458 68.868 0.043 0.000 0.865 246 T HN 0.360 nan 8.240 nan 0.000 0.435 247 D N 0.109 120.546 120.400 0.061 0.000 2.097 247 D HA -0.066 4.667 4.640 0.155 0.000 0.195 247 D C 1.968 178.272 176.300 0.007 0.000 0.989 247 D CA 1.167 55.170 54.000 0.004 0.000 0.827 247 D CB -0.352 40.417 40.800 -0.052 0.000 0.966 247 D HN 0.380 nan 8.370 nan 0.000 0.456 248 Y N 1.134 121.467 120.300 0.056 0.000 2.181 248 Y HA -0.175 4.432 4.550 0.094 0.000 0.288 248 Y C 2.574 178.513 175.900 0.066 0.000 1.146 248 Y CA 0.599 58.744 58.100 0.075 0.000 1.164 248 Y CB -0.538 37.975 38.460 0.087 0.000 0.982 248 Y HN -0.184 nan 8.280 nan 0.000 0.515 249 V N -0.115 119.921 119.914 0.204 0.000 2.407 249 V HA -0.277 3.936 4.120 0.155 0.000 0.248 249 V C 1.894 178.038 176.094 0.084 0.000 1.055 249 V CA 2.035 64.408 62.300 0.122 0.000 1.049 249 V CB -0.509 31.361 31.823 0.079 0.000 0.662 249 V HN 0.362 nan 8.190 nan 0.000 0.455 250 D N -0.007 120.431 120.400 0.064 0.000 2.117 250 D HA -0.130 4.603 4.640 0.155 0.000 0.197 250 D C 2.160 178.477 176.300 0.027 0.000 0.987 250 D CA 1.309 55.330 54.000 0.034 0.000 0.829 250 D CB -0.180 40.632 40.800 0.019 0.000 0.961 250 D HN 0.317 nan 8.370 nan 0.000 0.460 251 V N 0.511 120.443 119.914 0.030 0.000 2.358 251 V HA -0.191 4.022 4.120 0.155 0.000 0.246 251 V C 2.681 178.793 176.094 0.030 0.000 1.047 251 V CA 0.921 63.229 62.300 0.014 0.000 1.035 251 V CB -0.431 31.387 31.823 -0.008 0.000 0.658 251 V HN 0.046 nan 8.190 nan 0.000 0.452 252 V N 0.746 120.708 119.914 0.081 0.000 2.287 252 V HA -0.268 3.945 4.120 0.155 0.000 0.248 252 V C 2.357 178.474 176.094 0.038 0.000 1.053 252 V CA 2.260 64.608 62.300 0.079 0.000 1.027 252 V CB -0.881 31.034 31.823 0.154 0.000 0.646 252 V HN 0.559 nan 8.190 nan 0.000 0.447 253 N N 0.373 119.095 118.700 0.037 0.000 2.166 253 N HA -0.100 4.733 4.740 0.155 0.000 0.186 253 N C 1.871 177.385 175.510 0.006 0.000 1.019 253 N CA 1.584 54.647 53.050 0.021 0.000 0.856 253 N CB -0.551 37.948 38.487 0.021 0.000 0.993 253 N HN 0.495 nan 8.380 nan 0.000 0.426 254 A N 0.260 123.081 122.820 0.002 0.000 1.908 254 A HA -0.182 4.230 4.320 0.155 0.000 0.218 254 A C 2.682 180.257 177.584 -0.016 0.000 1.181 254 A CA 1.553 53.586 52.037 -0.008 0.000 0.627 254 A CB -1.242 17.752 19.000 -0.011 0.000 0.818 254 A HN 0.486 nan 8.150 nan 0.000 0.445 255 c N -0.589 117.997 118.600 -0.024 0.000 2.440 255 c HA 0.028 4.691 4.570 0.155 0.000 0.278 255 c C 2.616 176.687 174.090 -0.032 0.000 1.295 255 c CA 1.033 57.337 56.329 -0.041 0.000 1.738 255 c CB -1.552 40.912 42.510 -0.076 0.000 1.987 255 c HN 0.587 nan 8.230 nan 0.000 0.492 256 L N 0.482 121.694 121.223 -0.018 0.000 2.141 256 L HA -0.087 4.345 4.340 0.155 0.000 0.209 256 L C 2.114 178.979 176.870 -0.009 0.000 1.094 256 L CA 1.505 56.339 54.840 -0.010 0.000 0.763 256 L CB -0.677 41.383 42.059 0.002 0.000 0.908 256 L HN 0.330 nan 8.230 nan 0.000 0.437 257 D N -0.615 119.780 120.400 -0.009 0.000 2.317 257 D HA -0.002 4.731 4.640 0.155 0.000 0.211 257 D C 0.481 176.775 176.300 -0.011 0.000 0.966 257 D CA 0.623 54.618 54.000 -0.008 0.000 0.876 257 D CB 0.309 41.105 40.800 -0.006 0.000 0.927 257 D HN 0.059 nan 8.370 nan 0.000 0.519 258 V N 1.783 121.688 119.914 -0.015 0.000 2.328 258 V HA 0.029 4.242 4.120 0.155 0.000 0.278 258 V C 0.994 177.078 176.094 -0.016 0.000 1.021 258 V CA -0.560 61.731 62.300 -0.016 0.000 0.838 258 V CB 1.646 33.459 31.823 -0.018 0.000 0.999 258 V HN -0.140 nan 8.190 nan 0.000 0.447 259 D N 3.963 124.356 120.400 -0.013 0.000 2.133 259 D HA -0.201 4.532 4.640 0.155 0.000 0.195 259 D C 2.106 178.400 176.300 -0.010 0.000 0.997 259 D CA 2.197 56.191 54.000 -0.011 0.000 0.840 259 D CB 0.280 41.075 40.800 -0.008 0.000 0.947 259 D HN 0.646 nan 8.370 nan 0.000 0.452 260 S N -1.130 114.564 115.700 -0.010 0.000 2.555 260 S HA -0.064 4.499 4.470 0.155 0.000 0.230 260 S C 1.209 175.808 174.600 -0.002 0.000 0.978 260 S CA -0.077 58.119 58.200 -0.006 0.000 0.934 260 S CB -0.968 62.225 63.200 -0.012 0.000 0.766 260 S HN 0.423 nan 8.310 nan 0.000 0.533 261 c N 4.480 123.072 118.600 -0.014 0.000 2.619 261 c HA 0.403 5.066 4.570 0.155 0.000 0.389 261 c C 1.937 175.995 174.090 -0.054 0.000 1.314 261 c CA -0.909 55.406 56.329 -0.024 0.000 1.678 261 c CB -1.459 41.026 42.510 -0.042 0.000 2.398 261 c HN 0.653 nan 8.230 nan 0.000 0.582 262 I N 4.473 125.014 120.570 -0.049 0.000 3.226 262 I HA 0.380 4.643 4.170 0.155 0.000 0.277 262 I C 0.732 176.611 176.117 -0.397 0.000 1.243 262 I CA 1.070 62.302 61.300 -0.112 0.000 1.459 262 I CB -1.180 36.837 38.000 0.029 0.000 1.093 262 I HN 0.777 nan 8.210 nan 0.000 0.453 263 G N 1.148 109.640 108.800 -0.513 0.000 2.320 263 G HA2 0.524 4.577 3.960 0.155 0.000 0.296 263 G HA3 0.524 4.577 3.960 0.155 0.000 0.296 263 G C -1.720 172.835 174.900 -0.575 0.000 1.306 263 G CA -0.701 43.845 45.100 -0.924 0.000 0.836 263 G HN 0.132 nan 8.290 nan 0.000 0.517 264 I N 0.117 120.348 120.570 -0.565 0.000 2.686 264 I HA 0.544 4.807 4.170 0.155 0.000 0.295 264 I C -0.603 175.425 176.117 -0.147 0.000 1.114 264 I CA -0.731 60.333 61.300 -0.394 0.000 1.038 264 I CB 2.868 40.399 38.000 -0.782 0.000 1.238 264 I HN 0.393 nan 8.210 nan 0.000 0.420 265 T N 4.733 119.302 114.554 0.025 0.000 2.812 265 T HA 0.464 4.907 4.350 0.155 0.000 0.282 265 T C -0.385 174.416 174.700 0.169 0.000 0.990 265 T CA -0.570 61.613 62.100 0.138 0.000 0.960 265 T CB 1.709 70.665 68.868 0.146 0.000 0.948 265 T HN 0.388 nan 8.240 nan 0.000 0.438 266 V N 0.971 121.019 119.914 0.224 0.000 2.481 266 V HA 0.482 4.694 4.120 0.155 0.000 0.286 266 V C 0.187 176.442 176.094 0.267 0.000 1.042 266 V CA -1.115 61.368 62.300 0.306 0.000 0.928 266 V CB 1.318 33.398 31.823 0.428 0.000 0.986 266 V HN 1.000 nan 8.190 nan 0.000 0.462 267 W N 5.390 126.765 121.300 0.126 0.000 1.371 267 W HA 0.532 5.204 4.660 0.020 0.000 0.482 267 W C 0.632 177.244 176.519 0.154 0.000 0.640 267 W CA 0.891 58.314 57.345 0.129 0.000 2.164 267 W CB 0.008 29.611 29.460 0.239 0.000 1.613 267 W HN 1.268 nan 8.180 nan 0.000 0.212 268 G N 0.247 108.972 108.800 -0.125 0.000 2.406 268 G HA2 -0.128 3.925 3.960 0.155 0.000 0.680 268 G HA3 -0.128 3.925 3.960 0.155 0.000 0.680 268 G C -0.589 174.299 174.900 -0.020 0.000 1.338 268 G CA -0.657 44.377 45.100 -0.109 0.000 0.941 268 G HN 0.072 nan 8.290 nan 0.000 0.633 269 V N 0.753 120.654 119.914 -0.021 0.000 2.502 269 V HA 0.609 4.821 4.120 0.155 0.000 0.234 269 V C 1.838 178.021 176.094 0.149 0.000 1.072 269 V CA 2.173 64.503 62.300 0.049 0.000 1.094 269 V CB -0.392 31.419 31.823 -0.019 0.000 0.761 269 V HN 1.908 nan 8.190 nan 0.000 0.489 270 A N -0.177 122.664 122.820 0.035 0.000 2.324 270 A HA 0.402 4.814 4.320 0.155 0.000 0.330 270 A C 0.755 178.300 177.584 -0.066 0.000 1.165 270 A CA -0.360 51.632 52.037 -0.075 0.000 0.813 270 A CB 0.618 19.287 19.000 -0.552 0.000 1.197 270 A HN 0.371 nan 8.150 nan 0.000 0.484 271 D N 2.363 122.738 120.400 -0.042 0.000 2.192 271 D HA -0.173 4.560 4.640 0.155 0.000 0.189 271 D C -0.637 175.634 176.300 -0.049 0.000 1.007 271 D CA 2.460 56.444 54.000 -0.026 0.000 0.859 271 D CB -1.113 39.670 40.800 -0.028 0.000 0.936 271 D HN 0.508 nan 8.370 nan 0.000 0.447 272 P HA -0.090 nan 4.420 nan 0.000 0.225 272 P C 0.387 177.662 177.300 -0.041 0.000 1.148 272 P CA 1.142 64.200 63.100 -0.070 0.000 0.779 272 P CB 0.086 31.729 31.700 -0.094 0.000 0.780 273 D N -0.667 119.709 120.400 -0.039 0.000 2.328 273 D HA 0.031 4.763 4.640 0.155 0.000 0.221 273 D C 0.760 177.089 176.300 0.048 0.000 1.072 273 D CA 0.295 54.294 54.000 -0.002 0.000 0.850 273 D CB 0.131 40.922 40.800 -0.015 0.000 0.922 273 D HN 0.128 nan 8.370 nan 0.000 0.516 274 S N 0.843 116.575 115.700 0.055 0.000 2.580 274 S HA 0.042 4.605 4.470 0.155 0.000 0.274 274 S C 1.530 176.215 174.600 0.143 0.000 1.329 274 S CA -0.866 57.408 58.200 0.122 0.000 1.036 274 S CB 0.599 63.821 63.200 0.038 0.000 0.919 274 S HN 0.355 nan 8.310 nan 0.000 0.515 275 W N 5.573 126.948 121.300 0.125 0.000 2.421 275 W HA -0.025 4.706 4.660 0.119 0.000 0.270 275 W C 0.643 177.197 176.519 0.060 0.000 1.233 275 W CA 0.572 57.979 57.345 0.103 0.000 1.226 275 W CB -0.758 28.788 29.460 0.144 0.000 1.121 275 W HN 0.815 nan 8.180 nan 0.000 0.579 276 R N -0.092 120.035 120.500 -0.622 0.000 2.782 276 R HA 0.630 5.063 4.340 0.155 0.000 0.293 276 R C 1.028 177.140 176.300 -0.313 0.000 1.333 276 R CA 0.312 56.053 56.100 -0.598 0.000 1.479 276 R CB -0.122 29.552 30.300 -1.045 0.000 1.306 276 R HN -0.138 nan 8.270 nan 0.000 0.654 277 A N 1.324 124.047 122.820 -0.161 0.000 1.986 277 A HA -0.251 4.161 4.320 0.155 0.000 0.220 277 A C 2.193 179.727 177.584 -0.083 0.000 1.171 277 A CA 2.093 54.076 52.037 -0.090 0.000 0.640 277 A CB -0.475 18.496 19.000 -0.049 0.000 0.811 277 A HN 0.724 nan 8.150 nan 0.000 0.451 278 S N -0.276 115.368 115.700 -0.093 0.000 2.440 278 S HA -0.171 4.392 4.470 0.155 0.000 0.238 278 S C 1.655 176.214 174.600 -0.069 0.000 1.010 278 S CA 1.883 60.040 58.200 -0.072 0.000 0.972 278 S CB -1.246 61.912 63.200 -0.070 0.000 0.774 278 S HN 0.879 nan 8.310 nan 0.000 0.501 279 T N -1.155 113.343 114.554 -0.095 0.000 3.107 279 T HA 0.167 4.610 4.350 0.155 0.000 0.249 279 T C 0.873 175.552 174.700 -0.034 0.000 1.096 279 T CA 0.582 62.640 62.100 -0.071 0.000 1.012 279 T CB -1.020 67.788 68.868 -0.100 0.000 0.977 279 T HN 0.981 nan 8.240 nan 0.000 0.527 280 T N 0.608 115.143 114.554 -0.032 0.000 3.720 280 T HA -0.110 4.333 4.350 0.155 0.000 0.381 280 T C -1.169 173.560 174.700 0.047 0.000 0.763 280 T CA 0.671 62.772 62.100 0.002 0.000 1.957 280 T CB -2.094 66.776 68.868 0.003 0.000 1.767 280 T HN 0.451 nan 8.240 nan 0.000 0.743 281 P HA 0.342 nan 4.420 nan 0.000 0.255 281 P C 0.707 178.175 177.300 0.281 0.000 1.248 281 P CA -0.264 62.922 63.100 0.144 0.000 0.807 281 P CB 0.369 32.117 31.700 0.080 0.000 1.150 282 L N -0.856 120.501 121.223 0.222 0.000 2.492 282 L HA 0.357 4.790 4.340 0.155 0.000 0.263 282 L C 1.995 178.952 176.870 0.146 0.000 1.062 282 L CA -1.062 53.932 54.840 0.256 0.000 0.817 282 L CB 0.581 42.770 42.059 0.217 0.000 1.441 282 L HN -0.267 nan 8.230 nan 0.000 0.493 283 L N -0.429 120.871 121.223 0.129 0.000 2.509 283 L HA 0.164 4.597 4.340 0.155 0.000 0.222 283 L C -0.452 176.275 176.870 -0.238 0.000 1.123 283 L CA 0.434 55.238 54.840 -0.060 0.000 0.856 283 L CB 0.071 42.149 42.059 0.031 0.000 0.985 283 L HN 0.245 nan 8.230 nan 0.000 0.456 284 F N 0.068 120.036 119.950 0.031 0.000 2.520 284 F HA 0.272 4.881 4.527 0.137 0.000 0.322 284 F C 0.336 176.100 175.800 -0.059 0.000 1.103 284 F CA -1.784 56.208 58.000 -0.014 0.000 0.926 284 F CB 1.170 40.187 39.000 0.027 0.000 1.154 284 F HN -0.079 nan 8.300 nan 0.000 0.453 285 D N 0.600 121.034 120.400 0.056 0.000 2.447 285 D HA 0.239 4.972 4.640 0.155 0.000 0.265 285 D C 1.483 177.710 176.300 -0.121 0.000 1.250 285 D CA -0.427 53.559 54.000 -0.022 0.000 1.046 285 D CB 0.174 40.961 40.800 -0.022 0.000 1.095 285 D HN 0.594 nan 8.370 nan 0.000 0.555 286 G N -1.174 107.548 108.800 -0.129 0.000 2.501 286 G HA2 -0.306 3.747 3.960 0.155 0.000 0.220 286 G HA3 -0.306 3.747 3.960 0.155 0.000 0.220 286 G C 1.081 175.855 174.900 -0.210 0.000 1.114 286 G CA 0.382 45.362 45.100 -0.199 0.000 0.757 286 G HN 0.694 nan 8.290 nan 0.000 0.559 287 N N -0.695 117.955 118.700 -0.083 0.000 2.268 287 N HA 0.063 4.896 4.740 0.155 0.000 0.204 287 N C -0.053 175.579 175.510 0.203 0.000 1.124 287 N CA -0.458 52.621 53.050 0.048 0.000 0.838 287 N CB 0.094 38.616 38.487 0.058 0.000 0.994 287 N HN 0.102 nan 8.380 nan 0.000 0.489 288 F N -0.263 119.733 119.950 0.075 0.000 3.057 288 F HA -0.240 4.377 4.527 0.150 0.000 0.287 288 F C -0.169 175.758 175.800 0.211 0.000 0.834 288 F CA 0.337 58.404 58.000 0.112 0.000 1.147 288 F CB -2.061 36.948 39.000 0.015 0.000 1.245 288 F HN 0.169 nan 8.300 nan 0.000 0.509 289 N N 1.736 120.602 118.700 0.277 0.000 2.487 289 N HA 0.340 5.172 4.740 0.155 0.000 0.292 289 N C -2.439 173.087 175.510 0.028 0.000 1.108 289 N CA -1.400 51.753 53.050 0.172 0.000 0.956 289 N CB 1.225 39.750 38.487 0.064 0.000 1.176 289 N HN -0.113 nan 8.380 nan 0.000 0.484 290 P HA 0.111 nan 4.420 nan 0.000 0.271 290 P C -0.477 176.614 177.300 -0.348 0.000 1.216 290 P CA 0.119 62.786 63.100 -0.722 0.000 0.771 290 P CB 1.172 32.407 31.700 -0.775 0.000 0.864 291 K N 3.954 124.153 120.400 -0.336 0.000 2.090 291 K HA 0.263 4.676 4.320 0.155 0.000 0.249 291 K C -1.548 174.990 176.600 -0.103 0.000 0.995 291 K CA -1.833 54.359 56.287 -0.158 0.000 0.914 291 K CB -0.095 32.331 32.500 -0.124 0.000 1.057 291 K HN 0.172 nan 8.250 nan 0.000 0.462 292 P HA -0.265 nan 4.420 nan 0.000 0.217 292 P C 0.733 178.010 177.300 -0.039 0.000 1.151 292 P CA 1.513 64.593 63.100 -0.033 0.000 0.849 292 P CB 0.115 31.807 31.700 -0.014 0.000 0.787 293 A N -1.829 120.957 122.820 -0.057 0.000 1.933 293 A HA -0.235 4.178 4.320 0.155 0.000 0.218 293 A C 2.233 179.715 177.584 -0.170 0.000 1.175 293 A CA 1.394 53.375 52.037 -0.093 0.000 0.628 293 A CB -1.802 17.112 19.000 -0.143 0.000 0.814 293 A HN 0.177 nan 8.150 nan 0.000 0.444 294 Y N 1.549 121.669 120.300 -0.299 0.000 2.114 294 Y HA -0.241 4.397 4.550 0.146 0.000 0.284 294 Y C 2.256 178.022 175.900 -0.222 0.000 1.143 294 Y CA 2.240 60.145 58.100 -0.326 0.000 1.135 294 Y CB -0.193 37.987 38.460 -0.465 0.000 0.980 294 Y HN 0.351 nan 8.280 nan 0.000 0.499 295 N N 0.419 119.113 118.700 -0.010 0.000 2.166 295 N HA -0.177 4.656 4.740 0.155 0.000 0.186 295 N C 1.930 177.389 175.510 -0.085 0.000 1.019 295 N CA 1.362 54.394 53.050 -0.030 0.000 0.856 295 N CB -0.736 37.753 38.487 0.003 0.000 0.993 295 N HN 0.515 nan 8.380 nan 0.000 0.426 296 A N 1.182 123.956 122.820 -0.076 0.000 1.930 296 A HA -0.020 4.392 4.320 0.155 0.000 0.217 296 A C 2.316 179.857 177.584 -0.072 0.000 1.175 296 A CA 0.747 52.753 52.037 -0.051 0.000 0.627 296 A CB -0.522 18.470 19.000 -0.014 0.000 0.815 296 A HN 0.190 nan 8.150 nan 0.000 0.443 297 I N -0.724 119.764 120.570 -0.137 0.000 2.252 297 I HA -0.177 4.085 4.170 0.155 0.000 0.245 297 I C 2.328 178.337 176.117 -0.181 0.000 1.102 297 I CA 0.799 62.016 61.300 -0.139 0.000 1.385 297 I CB -0.260 37.614 38.000 -0.210 0.000 1.064 297 I HN 0.142 nan 8.210 nan 0.000 0.414 298 V N 0.536 120.284 119.914 -0.275 0.000 2.255 298 V HA -0.314 3.898 4.120 0.155 0.000 0.247 298 V C 2.537 178.568 176.094 -0.104 0.000 1.051 298 V CA 1.928 64.099 62.300 -0.216 0.000 1.018 298 V CB -0.703 31.000 31.823 -0.200 0.000 0.641 298 V HN 0.502 nan 8.190 nan 0.000 0.445 299 Q N -0.331 119.424 119.800 -0.076 0.000 2.084 299 Q HA -0.225 4.207 4.340 0.155 0.000 0.202 299 Q C 2.234 178.216 176.000 -0.030 0.000 0.978 299 Q CA 2.072 57.850 55.803 -0.042 0.000 0.844 299 Q CB -0.404 28.316 28.738 -0.030 0.000 0.898 299 Q HN 0.613 nan 8.270 nan 0.000 0.426 300 L N 0.358 121.563 121.223 -0.030 0.000 2.131 300 L HA -0.013 4.420 4.340 0.155 0.000 0.210 300 L C 1.117 177.982 176.870 -0.008 0.000 1.092 300 L CA 0.901 55.734 54.840 -0.010 0.000 0.759 300 L CB -0.136 41.925 42.059 0.003 0.000 0.903 300 L HN 0.080 nan 8.230 nan 0.000 0.435 301 L N 0.000 121.211 121.223 -0.019 0.000 2.949 301 L HA 0.000 4.433 4.340 0.155 0.000 0.249 301 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 301 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502