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 2zlb_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.316 176.300 0.027 0.000 2.045 3 D CA 0.000 54.009 54.000 0.015 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 T N 0.421 114.993 114.554 0.030 0.000 2.943 4 T HA 0.338 4.688 4.350 -0.000 0.000 0.284 4 T C 0.674 175.392 174.700 0.030 0.000 1.015 4 T CA -0.362 61.770 62.100 0.053 0.000 1.042 4 T CB 1.240 70.161 68.868 0.088 0.000 1.055 4 T HN -0.158 nan 8.240 nan 0.000 0.500 5 K N 2.084 122.514 120.400 0.049 0.000 2.155 5 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 5 K C 1.912 178.466 176.600 -0.076 0.000 1.052 5 K CA 1.304 57.607 56.287 0.026 0.000 0.948 5 K CB -0.326 32.213 32.500 0.065 0.000 0.728 5 K HN 0.733 nan 8.250 nan 0.000 0.448 6 E N 0.963 121.095 120.200 -0.113 0.000 2.110 6 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 6 E C 2.027 178.512 176.600 -0.192 0.000 0.988 6 E CA 0.818 57.050 56.400 -0.279 0.000 0.804 6 E CB -0.158 29.367 29.700 -0.293 0.000 0.745 6 E HN 0.121 nan 8.360 nan 0.000 0.458 7 Q N 0.492 120.235 119.800 -0.095 0.000 2.311 7 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 7 Q C 2.036 177.952 176.000 -0.140 0.000 0.954 7 Q CA 0.753 56.501 55.803 -0.091 0.000 0.885 7 Q CB 0.101 28.819 28.738 -0.033 0.000 0.963 7 Q HN 0.223 nan 8.270 nan 0.000 0.471 8 R N -0.011 120.395 120.500 -0.157 0.000 2.075 8 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 8 R C 2.315 178.299 176.300 -0.527 0.000 1.126 8 R CA 0.958 56.913 56.100 -0.242 0.000 0.963 8 R CB -0.183 30.046 30.300 -0.118 0.000 0.858 8 R HN 0.216 nan 8.270 nan 0.000 0.435 9 I N 0.365 120.597 120.570 -0.564 0.000 2.194 9 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 9 I C 2.042 177.931 176.117 -0.381 0.000 1.093 9 I CA 0.894 61.817 61.300 -0.629 0.000 1.355 9 I CB -0.354 37.403 38.000 -0.404 0.000 1.046 9 I HN 0.150 nan 8.210 nan 0.000 0.413 10 L N 1.127 122.180 121.223 -0.284 0.000 1.944 10 L HA -0.263 4.077 4.340 -0.000 0.000 0.218 10 L C 2.747 179.469 176.870 -0.246 0.000 1.075 10 L CA 2.050 56.752 54.840 -0.230 0.000 0.767 10 L CB -0.770 41.194 42.059 -0.159 0.000 0.890 10 L HN 0.136 nan 8.230 nan 0.000 0.434 11 R N -2.171 118.210 120.500 -0.198 0.000 2.117 11 R HA -0.276 4.064 4.340 -0.000 0.000 0.243 11 R C 2.394 178.574 176.300 -0.199 0.000 1.143 11 R CA 1.910 57.907 56.100 -0.172 0.000 0.968 11 R CB -0.689 29.546 30.300 -0.109 0.000 0.863 11 R HN 0.503 nan 8.270 nan 0.000 0.444 12 Y N 0.242 120.337 120.300 -0.341 0.000 2.128 12 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 12 Y C 2.003 177.726 175.900 -0.295 0.000 1.154 12 Y CA 1.968 59.875 58.100 -0.322 0.000 1.149 12 Y CB -0.263 37.888 38.460 -0.515 0.000 0.976 12 Y HN -0.106 nan 8.280 nan 0.000 0.505 13 V N 0.453 120.212 119.914 -0.257 0.000 2.343 13 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 13 V C 2.196 177.861 176.094 -0.714 0.000 1.051 13 V CA 2.280 64.337 62.300 -0.406 0.000 1.036 13 V CB -0.740 30.847 31.823 -0.393 0.000 0.654 13 V HN 0.455 nan 8.190 nan 0.000 0.451 14 Q N -0.537 118.836 119.800 -0.711 0.000 2.181 14 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 14 Q C 2.245 178.081 176.000 -0.274 0.000 0.980 14 Q CA 1.696 57.117 55.803 -0.637 0.000 0.862 14 Q CB -0.121 28.423 28.738 -0.323 0.000 0.905 14 Q HN 0.706 nan 8.270 nan 0.000 0.429 15 Q N -0.926 118.700 119.800 -0.290 0.000 2.424 15 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 15 Q C 0.636 176.499 176.000 -0.228 0.000 0.933 15 Q CA 0.682 56.356 55.803 -0.215 0.000 0.929 15 Q CB 0.419 29.017 28.738 -0.233 0.000 1.037 15 Q HN 0.373 nan 8.270 nan 0.000 0.511 16 N N -0.439 118.076 118.700 -0.307 0.000 2.419 16 N HA 0.158 4.897 4.740 -0.000 0.000 0.216 16 N C -0.341 175.115 175.510 -0.091 0.000 1.118 16 N CA 0.141 53.037 53.050 -0.256 0.000 0.850 16 N CB 0.776 38.957 38.487 -0.511 0.000 1.292 16 N HN 0.038 nan 8.380 nan 0.000 0.467 17 A N 0.736 123.531 122.820 -0.042 0.000 2.304 17 A HA 0.472 4.791 4.320 -0.000 0.000 0.271 17 A C -0.322 177.423 177.584 0.268 0.000 1.091 17 A CA -0.163 51.954 52.037 0.134 0.000 0.812 17 A CB 0.464 19.568 19.000 0.173 0.000 1.056 17 A HN -0.097 nan 8.150 nan 0.000 0.489 18 K N 1.509 122.016 120.400 0.178 0.000 2.248 18 K HA 0.403 4.723 4.320 -0.000 0.000 0.281 18 K C -2.776 173.809 176.600 -0.024 0.000 1.054 18 K CA -2.446 53.888 56.287 0.079 0.000 0.903 18 K CB 0.506 33.016 32.500 0.017 0.000 1.077 18 K HN 0.310 nan 8.250 nan 0.000 0.474 19 P HA 0.015 nan 4.420 nan 0.000 0.265 19 P C 0.660 177.763 177.300 -0.327 0.000 1.193 19 P CA 0.616 63.277 63.100 -0.732 0.000 0.765 19 P CB 0.514 31.757 31.700 -0.762 0.000 0.823 20 G N 1.607 110.250 108.800 -0.261 0.000 2.148 20 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.254 20 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.254 20 G C -0.097 174.761 174.900 -0.071 0.000 0.981 20 G CA 0.103 45.123 45.100 -0.133 0.000 0.670 20 G HN 0.655 nan 8.290 nan 0.000 0.528 21 D N -0.138 120.236 120.400 -0.043 0.000 2.438 21 D HA 0.530 5.170 4.640 -0.000 0.000 0.257 21 D C -0.930 175.381 176.300 0.019 0.000 1.148 21 D CA -2.171 51.824 54.000 -0.008 0.000 0.902 21 D CB 1.428 42.231 40.800 0.005 0.000 1.062 21 D HN 0.083 nan 8.370 nan 0.000 0.518 22 P HA -0.142 nan 4.420 nan 0.000 0.217 22 P C 1.294 178.590 177.300 -0.007 0.000 1.150 22 P CA 0.850 63.948 63.100 -0.004 0.000 0.832 22 P CB 0.446 32.125 31.700 -0.034 0.000 0.787 23 Q N 0.050 119.847 119.800 -0.004 0.000 2.112 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 23 Q C 2.361 178.383 176.000 0.037 0.000 0.987 23 Q CA 2.303 58.111 55.803 0.007 0.000 0.858 23 Q CB -1.319 27.424 28.738 0.008 0.000 0.905 23 Q HN 0.085 nan 8.270 nan 0.000 0.420 24 S N -1.520 114.208 115.700 0.047 0.000 2.382 24 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 24 S C 1.801 176.455 174.600 0.089 0.000 1.027 24 S CA 1.255 59.496 58.200 0.069 0.000 0.991 24 S CB -0.308 62.936 63.200 0.073 0.000 0.823 24 S HN 0.314 nan 8.310 nan 0.000 0.469 25 V N 1.860 121.830 119.914 0.093 0.000 2.358 25 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 25 V C 2.352 178.493 176.094 0.078 0.000 1.047 25 V CA 1.666 64.020 62.300 0.090 0.000 1.035 25 V CB -0.644 31.242 31.823 0.106 0.000 0.658 25 V HN 0.456 nan 8.190 nan 0.000 0.452 26 L N -0.346 120.900 121.223 0.039 0.000 2.046 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 26 L C 2.541 179.554 176.870 0.238 0.000 1.077 26 L CA 1.752 56.624 54.840 0.055 0.000 0.747 26 L CB -0.638 41.354 42.059 -0.112 0.000 0.896 26 L HN 0.355 nan 8.230 nan 0.000 0.432 27 E N 0.091 120.392 120.200 0.168 0.000 2.077 27 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 27 E C 2.325 179.051 176.600 0.209 0.000 0.989 27 E CA 1.141 57.651 56.400 0.184 0.000 0.800 27 E CB -0.193 29.585 29.700 0.129 0.000 0.746 27 E HN 0.504 nan 8.360 nan 0.000 0.452 28 A N 1.141 124.078 122.820 0.194 0.000 1.877 28 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 28 A C 2.184 179.945 177.584 0.294 0.000 1.186 28 A CA 1.144 53.344 52.037 0.273 0.000 0.620 28 A CB -0.606 18.485 19.000 0.152 0.000 0.822 28 A HN 0.144 nan 8.150 nan 0.000 0.443 29 I N -0.344 120.355 120.570 0.216 0.000 2.179 29 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 29 I C 2.379 178.544 176.117 0.080 0.000 1.088 29 I CA 1.716 63.110 61.300 0.156 0.000 1.357 29 I CB -0.381 37.795 38.000 0.293 0.000 1.051 29 I HN 0.355 nan 8.210 nan 0.000 0.409 30 D N 0.782 121.345 120.400 0.271 0.000 2.087 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 30 D C 2.099 178.469 176.300 0.117 0.000 0.993 30 D CA 2.061 56.250 54.000 0.315 0.000 0.828 30 D CB -0.217 40.828 40.800 0.409 0.000 0.968 30 D HN 0.158 nan 8.370 nan 0.000 0.448 31 T N -0.462 114.166 114.554 0.123 0.000 2.685 31 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 31 T C 1.734 176.363 174.700 -0.120 0.000 1.034 31 T CA 1.616 63.749 62.100 0.055 0.000 1.149 31 T CB -0.671 68.284 68.868 0.145 0.000 0.860 31 T HN 0.278 nan 8.240 nan 0.000 0.449 32 Y N 0.885 120.958 120.300 -0.378 0.000 2.109 32 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 32 Y C 2.712 178.304 175.900 -0.514 0.000 1.131 32 Y CA 0.840 58.550 58.100 -0.649 0.000 1.121 32 Y CB -0.792 37.137 38.460 -0.885 0.000 0.987 32 Y HN 0.215 nan 8.280 nan 0.000 0.495 33 C N -0.343 118.628 119.300 -0.550 0.000 2.425 33 C HA -0.172 4.287 4.460 -0.000 0.000 0.277 33 C C 2.622 177.261 174.990 -0.585 0.000 1.280 33 C CA 1.778 60.267 59.018 -0.882 0.000 1.744 33 C CB -1.412 25.169 27.740 -1.933 0.000 1.989 33 C HN 0.645 nan 8.230 nan 0.000 0.491 34 T N 0.134 114.521 114.554 -0.278 0.000 2.788 34 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 34 T C 1.812 176.436 174.700 -0.127 0.000 1.044 34 T CA 1.505 63.589 62.100 -0.026 0.000 1.139 34 T CB -0.423 68.513 68.868 0.113 0.000 0.867 34 T HN 0.660 nan 8.240 nan 0.000 0.454 35 Q N 0.894 120.553 119.800 -0.236 0.000 2.217 35 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 35 Q C 1.558 177.403 176.000 -0.258 0.000 0.988 35 Q CA 1.719 57.368 55.803 -0.257 0.000 0.878 35 Q CB 0.081 28.590 28.738 -0.381 0.000 0.909 35 Q HN 0.638 nan 8.270 nan 0.000 0.424 36 K N -2.410 117.797 120.400 -0.322 0.000 2.720 36 K HA 0.183 4.503 4.320 -0.000 0.000 0.231 36 K C 1.679 178.168 176.600 -0.184 0.000 1.638 36 K CA 0.049 56.181 56.287 -0.258 0.000 0.935 36 K CB -0.305 31.994 32.500 -0.336 0.000 1.982 36 K HN -0.207 nan 8.250 nan 0.000 0.400 37 E N 0.712 120.767 120.200 -0.242 0.000 2.015 37 E HA -0.009 4.340 4.350 -0.000 0.000 0.191 37 E C -0.235 176.365 176.600 0.000 0.000 0.991 37 E CA 0.861 57.173 56.400 -0.147 0.000 0.802 37 E CB -0.093 29.487 29.700 -0.200 0.000 0.759 37 E HN 0.180 nan 8.360 nan 0.000 0.447 38 W N 0.860 122.117 121.300 -0.073 0.000 2.314 38 W HA 0.055 4.714 4.660 -0.001 0.000 0.339 38 W C 1.495 177.966 176.519 -0.080 0.000 1.293 38 W CA 0.006 57.307 57.345 -0.073 0.000 1.288 38 W CB -0.268 29.139 29.460 -0.089 0.000 1.186 38 W HN 0.158 nan 8.180 nan 0.000 0.566 39 A N 3.493 126.398 122.820 0.141 0.000 1.883 39 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 39 A C 1.274 178.851 177.584 -0.012 0.000 1.186 39 A CA 1.631 53.683 52.037 0.024 0.000 0.624 39 A CB -0.151 18.835 19.000 -0.022 0.000 0.822 39 A HN 0.620 nan 8.150 nan 0.000 0.444 40 M N -3.240 116.354 119.600 -0.010 0.000 2.343 40 M HA 0.293 4.773 4.480 -0.000 0.000 0.231 40 M C 0.043 176.397 176.300 0.090 0.000 0.878 40 M CA -0.505 54.798 55.300 0.005 0.000 1.685 40 M CB 0.439 32.996 32.600 -0.071 0.000 1.245 40 M HN 0.105 nan 8.290 nan 0.000 0.857 41 N N 1.830 120.582 118.700 0.087 0.000 3.245 41 N HA 0.065 4.805 4.740 -0.000 0.000 0.296 41 N C 0.818 176.211 175.510 -0.194 0.000 1.254 41 N CA -0.028 53.058 53.050 0.060 0.000 1.190 41 N CB 0.367 38.912 38.487 0.097 0.000 1.460 41 N HN 0.558 nan 8.380 nan 0.000 0.538 42 V N 1.442 121.073 119.914 -0.471 0.000 2.469 42 V HA -0.112 4.008 4.120 -0.000 0.000 0.251 42 V C 1.960 177.457 176.094 -0.997 0.000 1.064 42 V CA 2.286 64.108 62.300 -0.798 0.000 1.066 42 V CB -0.891 30.384 31.823 -0.914 0.000 0.667 42 V HN 0.379 nan 8.190 nan 0.000 0.461 43 G N 0.484 108.417 108.800 -1.445 0.000 2.639 43 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.216 43 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.216 43 G C 1.338 176.037 174.900 -0.335 0.000 1.267 43 G CA 1.279 45.741 45.100 -1.062 0.000 0.801 43 G HN 0.640 nan 8.290 nan 0.000 0.592 44 D N 1.320 121.643 120.400 -0.128 0.000 2.126 44 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 44 D C 2.699 178.963 176.300 -0.059 0.000 1.001 44 D CA 2.207 56.194 54.000 -0.022 0.000 0.841 44 D CB -0.844 39.965 40.800 0.015 0.000 0.949 44 D HN 0.296 nan 8.370 nan 0.000 0.446 45 A N 0.933 123.686 122.820 -0.111 0.000 1.927 45 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 45 A C 2.207 179.721 177.584 -0.117 0.000 1.185 45 A CA 3.211 55.182 52.037 -0.110 0.000 0.639 45 A CB -0.765 18.148 19.000 -0.145 0.000 0.820 45 A HN 0.633 nan 8.150 nan 0.000 0.451 46 K N -1.623 118.682 120.400 -0.159 0.000 2.128 46 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 46 K C 2.063 178.643 176.600 -0.033 0.000 1.050 46 K CA 1.003 57.236 56.287 -0.090 0.000 0.966 46 K CB -0.769 31.685 32.500 -0.078 0.000 0.759 46 K HN 0.217 nan 8.250 nan 0.000 0.454 47 G N 1.725 110.540 108.800 0.024 0.000 2.440 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 47 G C 1.554 176.447 174.900 -0.012 0.000 1.154 47 G CA 0.506 45.647 45.100 0.067 0.000 0.767 47 G HN 0.261 nan 8.290 nan 0.000 0.552 48 Q N -0.063 119.727 119.800 -0.016 0.000 2.167 48 Q HA -0.018 4.321 4.340 -0.000 0.000 0.202 48 Q C 2.730 178.691 176.000 -0.065 0.000 0.970 48 Q CA 0.562 56.348 55.803 -0.029 0.000 0.855 48 Q CB -0.222 28.509 28.738 -0.012 0.000 0.911 48 Q HN 0.437 nan 8.270 nan 0.000 0.438 49 I N 0.564 121.071 120.570 -0.104 0.000 2.202 49 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 49 I C 2.370 178.375 176.117 -0.186 0.000 1.091 49 I CA 1.213 62.385 61.300 -0.215 0.000 1.368 49 I CB -1.046 36.761 38.000 -0.322 0.000 1.058 49 I HN 0.218 nan 8.210 nan 0.000 0.410 50 M N 0.338 119.859 119.600 -0.132 0.000 2.080 50 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 50 M C 1.875 178.110 176.300 -0.109 0.000 1.068 50 M CA 1.840 57.058 55.300 -0.138 0.000 1.109 50 M CB -0.541 31.938 32.600 -0.202 0.000 1.342 50 M HN 0.135 nan 8.290 nan 0.000 0.405 51 D N 0.628 120.975 120.400 -0.089 0.000 2.104 51 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 51 D C 1.986 178.262 176.300 -0.041 0.000 0.994 51 D CA 1.827 55.789 54.000 -0.062 0.000 0.830 51 D CB -0.346 40.425 40.800 -0.048 0.000 0.959 51 D HN 0.363 nan 8.370 nan 0.000 0.452 52 A N 0.377 123.171 122.820 -0.044 0.000 1.933 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 52 A C 2.491 180.081 177.584 0.010 0.000 1.175 52 A CA 1.318 53.341 52.037 -0.022 0.000 0.628 52 A CB -0.685 18.300 19.000 -0.024 0.000 0.814 52 A HN 0.159 nan 8.150 nan 0.000 0.444 53 V N -0.310 119.614 119.914 0.017 0.000 2.307 53 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 53 V C 2.383 178.594 176.094 0.195 0.000 1.045 53 V CA 1.963 64.352 62.300 0.149 0.000 1.024 53 V CB -0.704 31.174 31.823 0.092 0.000 0.651 53 V HN 0.520 nan 8.190 nan 0.000 0.449 54 I N -0.237 120.380 120.570 0.077 0.000 2.163 54 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 54 I C 2.691 178.845 176.117 0.062 0.000 1.085 54 I CA 1.830 63.169 61.300 0.065 0.000 1.347 54 I CB -0.405 37.591 38.000 -0.006 0.000 1.044 54 I HN 0.149 nan 8.210 nan 0.000 0.408 55 R N -0.076 120.436 120.500 0.020 0.000 2.096 55 R HA -0.224 4.115 4.340 -0.000 0.000 0.235 55 R C 2.269 178.548 176.300 -0.035 0.000 1.127 55 R CA 1.674 57.770 56.100 -0.006 0.000 0.968 55 R CB -0.351 29.939 30.300 -0.017 0.000 0.861 55 R HN 0.459 nan 8.270 nan 0.000 0.440 56 E N -0.301 119.860 120.200 -0.066 0.000 2.077 56 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 56 E C 0.875 177.262 176.600 -0.355 0.000 0.989 56 E CA 1.313 57.560 56.400 -0.255 0.000 0.800 56 E CB 0.080 29.547 29.700 -0.389 0.000 0.746 56 E HN 0.433 nan 8.360 nan 0.000 0.452 57 Y N -0.468 119.846 120.300 0.023 0.000 2.458 57 Y HA 0.302 4.851 4.550 -0.000 0.000 0.254 57 Y C 0.711 176.624 175.900 0.022 0.000 1.120 57 Y CA 0.258 58.376 58.100 0.029 0.000 1.282 57 Y CB 0.824 39.309 38.460 0.042 0.000 1.109 57 Y HN -0.181 nan 8.280 nan 0.000 0.526 58 S N 1.240 117.012 115.700 0.121 0.000 3.631 58 S HA -0.122 4.348 4.470 -0.000 0.000 0.366 58 S C -2.525 172.126 174.600 0.085 0.000 0.993 58 S CA -0.067 58.177 58.200 0.074 0.000 1.167 58 S CB -1.224 62.001 63.200 0.042 0.000 0.909 58 S HN 0.286 nan 8.310 nan 0.000 0.478 59 P HA 0.269 nan 4.420 nan 0.000 0.271 59 P C 0.370 177.699 177.300 0.049 0.000 1.218 59 P CA -0.218 62.928 63.100 0.076 0.000 0.780 59 P CB 1.154 32.895 31.700 0.068 0.000 0.901 60 S N 1.264 116.991 115.700 0.045 0.000 2.483 60 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 60 S C 0.672 175.290 174.600 0.031 0.000 1.030 60 S CA 0.053 58.274 58.200 0.034 0.000 0.925 60 S CB 0.027 63.248 63.200 0.034 0.000 0.795 60 S HN 0.425 nan 8.310 nan 0.000 0.511 61 L N 2.431 123.674 121.223 0.034 0.000 2.404 61 L HA 0.540 4.879 4.340 -0.000 0.000 0.272 61 L C -1.800 175.088 176.870 0.031 0.000 0.980 61 L CA -0.388 54.470 54.840 0.030 0.000 0.836 61 L CB 1.776 43.855 42.059 0.034 0.000 1.238 61 L HN -0.080 nan 8.230 nan 0.000 0.408 62 V N 5.091 125.020 119.914 0.025 0.000 2.495 62 V HA 0.418 4.537 4.120 -0.000 0.000 0.298 62 V C -0.363 175.748 176.094 0.028 0.000 1.031 62 V CA -0.699 61.618 62.300 0.030 0.000 0.871 62 V CB 2.171 34.008 31.823 0.023 0.000 0.988 62 V HN 0.545 nan 8.190 nan 0.000 0.432 63 L N 4.096 125.342 121.223 0.039 0.000 2.287 63 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 63 L C -0.121 176.795 176.870 0.076 0.000 1.022 63 L CA 0.091 54.952 54.840 0.035 0.000 0.814 63 L CB 1.375 43.447 42.059 0.022 0.000 1.217 63 L HN 0.835 nan 8.230 nan 0.000 0.420 64 E N 5.292 125.546 120.200 0.090 0.000 2.174 64 E HA 0.403 4.753 4.350 -0.000 0.000 0.282 64 E C -1.526 175.147 176.600 0.121 0.000 0.992 64 E CA -0.572 55.923 56.400 0.158 0.000 0.803 64 E CB 0.984 30.797 29.700 0.190 0.000 1.090 64 E HN 0.732 nan 8.360 nan 0.000 0.396 65 L N 4.956 126.242 121.223 0.104 0.000 2.301 65 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 65 L C 0.130 177.117 176.870 0.196 0.000 1.022 65 L CA -0.310 54.596 54.840 0.111 0.000 0.854 65 L CB 1.215 43.304 42.059 0.051 0.000 1.226 65 L HN 0.880 nan 8.230 nan 0.000 0.429 66 G N 2.866 111.843 108.800 0.295 0.000 2.788 66 G HA2 0.299 4.258 3.960 -0.000 0.000 0.686 66 G HA3 0.299 4.258 3.960 -0.000 0.000 0.686 66 G C -1.025 174.063 174.900 0.313 0.000 1.147 66 G CA -0.405 44.962 45.100 0.444 0.000 0.755 66 G HN 1.017 nan 8.290 nan 0.000 0.634 67 A N 0.845 123.867 122.820 0.337 0.000 2.599 67 A HA 0.897 5.217 4.320 -0.000 0.000 0.294 67 A C -0.499 177.185 177.584 0.167 0.000 1.055 67 A CA 0.557 52.725 52.037 0.218 0.000 0.683 67 A CB 1.434 20.559 19.000 0.209 0.000 1.278 67 A HN 2.241 nan 8.150 nan 0.000 0.412 68 Y N 0.764 120.909 120.300 -0.258 0.000 3.274 68 Y HA 0.240 4.790 4.550 -0.000 0.000 0.174 68 Y C 1.822 177.434 175.900 -0.479 0.000 0.880 68 Y CA 1.150 58.807 58.100 -0.739 0.000 1.793 68 Y CB 0.167 38.014 38.460 -1.022 0.000 1.409 68 Y HN 1.190 nan 8.280 nan 0.000 0.368 69 C N 0.773 119.790 119.300 -0.472 0.000 2.994 69 C HA 0.732 5.191 4.460 -0.000 0.000 0.284 69 C C 1.505 176.421 174.990 -0.123 0.000 1.404 69 C CA -0.012 58.764 59.018 -0.404 0.000 1.775 69 C CB -0.199 27.196 27.740 -0.575 0.000 2.458 69 C HN 1.135 nan 8.230 nan 0.000 0.593 70 G N 0.463 109.254 108.800 -0.015 0.000 2.179 70 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.260 70 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.260 70 G C 0.453 175.399 174.900 0.078 0.000 0.977 70 G CA 0.726 45.849 45.100 0.039 0.000 0.641 70 G HN 0.702 nan 8.290 nan 0.000 0.533 71 Y N 2.142 122.457 120.300 0.025 0.000 2.040 71 Y HA -0.226 4.324 4.550 -0.000 0.000 0.275 71 Y C 2.969 178.887 175.900 0.031 0.000 1.171 71 Y CA 3.142 61.283 58.100 0.070 0.000 1.123 71 Y CB -0.480 38.091 38.460 0.185 0.000 0.963 71 Y HN 0.315 nan 8.280 nan 0.000 0.493 72 S N 0.118 115.956 115.700 0.230 0.000 2.368 72 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 72 S C 2.213 176.741 174.600 -0.120 0.000 1.030 72 S CA 1.064 59.285 58.200 0.034 0.000 0.999 72 S CB -0.849 62.441 63.200 0.150 0.000 0.844 72 S HN 0.651 nan 8.310 nan 0.000 0.459 73 A N 1.083 123.882 122.820 -0.034 0.000 1.898 73 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 73 A C 2.344 179.874 177.584 -0.090 0.000 1.181 73 A CA 1.371 53.379 52.037 -0.047 0.000 0.620 73 A CB -0.852 18.153 19.000 0.009 0.000 0.819 73 A HN 0.338 nan 8.150 nan 0.000 0.442 74 V N -0.060 119.787 119.914 -0.111 0.000 2.343 74 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 74 V C 2.645 178.625 176.094 -0.190 0.000 1.051 74 V CA 2.380 64.599 62.300 -0.135 0.000 1.036 74 V CB -0.813 30.924 31.823 -0.143 0.000 0.654 74 V HN 0.638 nan 8.190 nan 0.000 0.451 75 R N -0.047 120.277 120.500 -0.293 0.000 2.096 75 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 75 R C 2.239 178.414 176.300 -0.208 0.000 1.139 75 R CA 2.155 58.073 56.100 -0.303 0.000 0.952 75 R CB -0.397 29.680 30.300 -0.372 0.000 0.854 75 R HN 0.465 nan 8.270 nan 0.000 0.436 76 M N -0.956 118.518 119.600 -0.210 0.000 2.098 76 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 76 M C 2.386 178.623 176.300 -0.105 0.000 1.072 76 M CA 1.685 56.885 55.300 -0.167 0.000 1.133 76 M CB -0.369 32.116 32.600 -0.191 0.000 1.344 76 M HN 0.315 nan 8.290 nan 0.000 0.414 77 A N 1.425 124.191 122.820 -0.091 0.000 1.940 77 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 77 A C 2.139 179.690 177.584 -0.054 0.000 1.176 77 A CA 2.055 54.056 52.037 -0.059 0.000 0.631 77 A CB -0.964 18.007 19.000 -0.047 0.000 0.814 77 A HN 0.615 nan 8.150 nan 0.000 0.446 78 R N -0.180 120.278 120.500 -0.069 0.000 2.170 78 R HA -0.068 4.272 4.340 -0.000 0.000 0.242 78 R C 1.209 177.480 176.300 -0.048 0.000 1.145 78 R CA 1.925 57.990 56.100 -0.058 0.000 0.984 78 R CB -0.494 29.764 30.300 -0.070 0.000 0.869 78 R HN 0.487 nan 8.270 nan 0.000 0.455 79 L N 0.963 122.154 121.223 -0.052 0.000 2.616 79 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 79 L C 0.499 177.353 176.870 -0.027 0.000 1.110 79 L CA -0.404 54.411 54.840 -0.040 0.000 0.884 79 L CB 0.200 42.231 42.059 -0.048 0.000 1.115 79 L HN 0.085 nan 8.230 nan 0.000 0.481 80 L N 1.457 122.664 121.223 -0.027 0.000 2.455 80 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 80 L C 0.441 177.306 176.870 -0.008 0.000 1.174 80 L CA -0.232 54.600 54.840 -0.014 0.000 0.869 80 L CB 0.507 42.558 42.059 -0.013 0.000 1.130 80 L HN 0.244 nan 8.230 nan 0.000 0.474 81 Q N 4.882 124.681 119.800 -0.001 0.000 2.474 81 Q HA 0.211 4.550 4.340 -0.000 0.000 0.256 81 Q C -2.264 173.737 176.000 0.001 0.000 1.048 81 Q CA -1.486 54.317 55.803 0.001 0.000 0.922 81 Q CB -0.602 28.139 28.738 0.005 0.000 1.288 81 Q HN 0.340 nan 8.270 nan 0.000 0.484 82 P HA -0.058 nan 4.420 nan 0.000 0.264 82 P C 0.577 177.880 177.300 0.006 0.000 1.183 82 P CA 1.193 64.294 63.100 0.001 0.000 0.763 82 P CB 0.569 32.270 31.700 0.001 0.000 0.807 83 G N 1.709 110.513 108.800 0.007 0.000 2.284 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.247 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.247 83 G C 0.452 175.360 174.900 0.014 0.000 1.012 83 G CA 0.192 45.298 45.100 0.011 0.000 0.618 83 G HN 0.903 nan 8.290 nan 0.000 0.521 84 A N 1.040 123.867 122.820 0.012 0.000 2.462 84 A HA 0.621 4.941 4.320 -0.000 0.000 0.243 84 A C 0.839 178.430 177.584 0.012 0.000 1.076 84 A CA 1.072 53.117 52.037 0.014 0.000 0.773 84 A CB 0.101 19.108 19.000 0.012 0.000 1.010 84 A HN 1.360 nan 8.150 nan 0.000 0.493 85 R N 1.406 121.915 120.500 0.014 0.000 2.807 85 R HA 0.752 5.092 4.340 -0.000 0.000 0.276 85 R C -1.727 174.577 176.300 0.007 0.000 0.979 85 R CA -0.886 55.221 56.100 0.011 0.000 0.928 85 R CB 1.168 31.479 30.300 0.018 0.000 1.191 85 R HN 0.496 nan 8.270 nan 0.000 0.471 86 L N 2.905 124.129 121.223 0.001 0.000 2.296 86 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 86 L C -1.275 175.590 176.870 -0.009 0.000 1.023 86 L CA -0.720 54.119 54.840 -0.002 0.000 0.812 86 L CB 1.438 43.493 42.059 -0.008 0.000 1.223 86 L HN 0.638 nan 8.230 nan 0.000 0.421 87 L N 4.456 125.668 121.223 -0.017 0.000 2.313 87 L HA 0.576 4.916 4.340 -0.000 0.000 0.283 87 L C -0.004 176.852 176.870 -0.022 0.000 1.013 87 L CA -0.554 54.256 54.840 -0.051 0.000 0.816 87 L CB 1.733 43.729 42.059 -0.105 0.000 1.236 87 L HN 0.686 nan 8.230 nan 0.000 0.419 88 T N 2.575 117.121 114.554 -0.013 0.000 2.824 88 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 88 T C -0.497 174.220 174.700 0.028 0.000 0.993 88 T CA -0.624 61.495 62.100 0.031 0.000 0.967 88 T CB 1.116 70.025 68.868 0.069 0.000 0.960 88 T HN 0.484 nan 8.240 nan 0.000 0.441 89 M N 3.505 123.137 119.600 0.053 0.000 2.268 89 M HA 0.599 5.079 4.480 -0.000 0.000 0.344 89 M C -0.673 175.703 176.300 0.126 0.000 1.106 89 M CA -0.644 54.691 55.300 0.057 0.000 1.010 89 M CB 1.725 34.349 32.600 0.039 0.000 1.649 89 M HN 0.753 nan 8.290 nan 0.000 0.443 90 E N 2.629 122.904 120.200 0.126 0.000 2.311 90 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 90 E C -0.564 176.102 176.600 0.110 0.000 0.905 90 E CA -0.325 56.190 56.400 0.191 0.000 0.778 90 E CB 1.610 31.473 29.700 0.271 0.000 1.240 90 E HN 0.772 nan 8.360 nan 0.000 0.410 91 M N 3.570 123.200 119.600 0.051 0.000 2.099 91 M HA 0.081 4.561 4.480 -0.000 0.000 0.262 91 M C 0.377 176.643 176.300 -0.057 0.000 1.067 91 M CA 1.023 56.296 55.300 -0.045 0.000 1.124 91 M CB -0.059 32.447 32.600 -0.156 0.000 1.353 91 M HN 0.592 nan 8.290 nan 0.000 0.410 92 N N 1.246 119.901 118.700 -0.075 0.000 2.429 92 N HA 0.014 4.754 4.740 -0.000 0.000 0.271 92 N C -1.848 173.639 175.510 -0.039 0.000 1.272 92 N CA -1.022 51.932 53.050 -0.159 0.000 0.921 92 N CB 0.863 39.084 38.487 -0.443 0.000 1.128 92 N HN 0.119 nan 8.380 nan 0.000 0.481 93 P HA -0.173 nan 4.420 nan 0.000 0.219 93 P C -0.010 177.325 177.300 0.058 0.000 1.146 93 P CA 1.270 64.382 63.100 0.019 0.000 0.808 93 P CB 0.292 31.994 31.700 0.003 0.000 0.779 94 D N -1.117 119.316 120.400 0.055 0.000 2.123 94 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 94 D C 2.125 178.602 176.300 0.295 0.000 0.976 94 D CA 1.030 55.113 54.000 0.138 0.000 0.831 94 D CB -0.698 40.180 40.800 0.129 0.000 0.974 94 D HN 0.158 nan 8.370 nan 0.000 0.469 95 Y N 1.824 122.192 120.300 0.113 0.000 2.128 95 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 95 Y C 2.707 178.662 175.900 0.092 0.000 1.154 95 Y CA 0.182 58.359 58.100 0.127 0.000 1.149 95 Y CB -1.304 37.297 38.460 0.236 0.000 0.976 95 Y HN -0.081 nan 8.280 nan 0.000 0.505 96 A N 0.184 123.161 122.820 0.261 0.000 1.908 96 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 96 A C 2.567 180.218 177.584 0.111 0.000 1.181 96 A CA 2.311 54.444 52.037 0.159 0.000 0.627 96 A CB -1.201 17.870 19.000 0.119 0.000 0.818 96 A HN 0.397 nan 8.150 nan 0.000 0.445 97 A N -0.200 122.682 122.820 0.104 0.000 1.877 97 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 97 A C 2.117 179.735 177.584 0.057 0.000 1.186 97 A CA 1.617 53.697 52.037 0.072 0.000 0.620 97 A CB -0.642 18.397 19.000 0.065 0.000 0.822 97 A HN 0.482 nan 8.150 nan 0.000 0.443 98 I N -0.423 120.184 120.570 0.060 0.000 2.226 98 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 98 I C 2.618 178.738 176.117 0.004 0.000 1.100 98 I CA 1.757 63.064 61.300 0.011 0.000 1.374 98 I CB -0.590 37.392 38.000 -0.031 0.000 1.057 98 I HN 0.244 nan 8.210 nan 0.000 0.413 99 T N -0.281 114.292 114.554 0.031 0.000 2.684 99 T HA -0.300 4.050 4.350 -0.000 0.000 0.267 99 T C 1.845 176.568 174.700 0.037 0.000 1.036 99 T CA 1.794 63.915 62.100 0.035 0.000 1.148 99 T CB -0.295 68.615 68.868 0.070 0.000 0.863 99 T HN 0.283 nan 8.240 nan 0.000 0.436 100 Q N 0.737 120.565 119.800 0.046 0.000 2.077 100 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 100 Q C 2.380 178.405 176.000 0.043 0.000 0.989 100 Q CA 1.585 57.413 55.803 0.043 0.000 0.853 100 Q CB -0.287 28.478 28.738 0.045 0.000 0.907 100 Q HN 0.334 nan 8.270 nan 0.000 0.418 101 Q N -0.841 118.983 119.800 0.040 0.000 2.167 101 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 101 Q C 1.931 177.975 176.000 0.072 0.000 0.970 101 Q CA 1.286 57.119 55.803 0.050 0.000 0.855 101 Q CB -0.201 28.554 28.738 0.029 0.000 0.911 101 Q HN 0.415 nan 8.270 nan 0.000 0.438 102 M N -0.102 119.523 119.600 0.041 0.000 2.156 102 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 102 M C 1.854 178.202 176.300 0.080 0.000 1.067 102 M CA 1.106 56.433 55.300 0.044 0.000 1.131 102 M CB -0.178 32.420 32.600 -0.003 0.000 1.368 102 M HN 0.100 nan 8.290 nan 0.000 0.416 103 L N -0.206 121.047 121.223 0.050 0.000 2.046 103 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 103 L C 2.043 178.942 176.870 0.048 0.000 1.077 103 L CA 0.908 55.771 54.840 0.038 0.000 0.747 103 L CB -1.002 41.070 42.059 0.021 0.000 0.896 103 L HN 0.316 nan 8.230 nan 0.000 0.432 104 N N 0.085 118.822 118.700 0.061 0.000 2.043 104 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 104 N C 1.724 177.261 175.510 0.045 0.000 1.037 104 N CA 1.409 54.487 53.050 0.047 0.000 0.851 104 N CB -0.694 37.825 38.487 0.054 0.000 1.027 104 N HN 0.154 nan 8.380 nan 0.000 0.422 105 F N 1.594 121.530 119.950 -0.023 0.000 2.087 105 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 105 F C 2.152 177.935 175.800 -0.028 0.000 1.100 105 F CA 1.771 59.755 58.000 -0.027 0.000 1.226 105 F CB -0.351 38.630 39.000 -0.031 0.000 0.983 105 F HN 0.082 nan 8.300 nan 0.000 0.479 106 A N -0.453 122.451 122.820 0.139 0.000 2.209 106 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 106 A C 1.811 179.379 177.584 -0.026 0.000 1.158 106 A CA 1.014 53.086 52.037 0.058 0.000 0.742 106 A CB -1.493 17.540 19.000 0.055 0.000 0.790 106 A HN 1.069 nan 8.150 nan 0.000 0.472 107 G N -1.598 107.174 108.800 -0.047 0.000 2.147 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 107 G C 0.375 175.256 174.900 -0.031 0.000 1.005 107 G CA 0.445 45.511 45.100 -0.055 0.000 0.713 107 G HN 0.606 nan 8.290 nan 0.000 0.515 108 L N 0.555 121.768 121.223 -0.016 0.000 2.959 108 L HA 0.206 4.546 4.340 -0.000 0.000 0.259 108 L C 2.500 179.367 176.870 -0.006 0.000 1.185 108 L CA 0.462 55.294 54.840 -0.014 0.000 0.998 108 L CB 0.331 42.380 42.059 -0.017 0.000 1.337 108 L HN 0.441 nan 8.230 nan 0.000 0.555 109 Q N -0.106 119.693 119.800 -0.002 0.000 2.291 109 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 109 Q C 0.415 176.418 176.000 0.005 0.000 0.970 109 Q CA 1.407 57.213 55.803 0.006 0.000 0.876 109 Q CB -0.095 28.648 28.738 0.009 0.000 0.935 109 Q HN 0.442 nan 8.270 nan 0.000 0.455 110 D N 1.137 121.537 120.400 0.000 0.000 2.363 110 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 110 D C 0.795 177.098 176.300 0.005 0.000 0.994 110 D CA 0.667 54.669 54.000 0.003 0.000 0.890 110 D CB 0.252 41.051 40.800 -0.001 0.000 0.906 110 D HN 0.371 nan 8.370 nan 0.000 0.530 111 K N -0.306 120.096 120.400 0.002 0.000 2.355 111 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 111 K C -0.090 176.512 176.600 0.003 0.000 1.039 111 K CA 0.068 56.356 56.287 0.001 0.000 1.075 111 K CB 1.695 34.192 32.500 -0.006 0.000 0.870 111 K HN -0.137 nan 8.250 nan 0.000 0.540 112 V N 0.732 120.649 119.914 0.005 0.000 2.735 112 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 112 V C -0.530 175.570 176.094 0.010 0.000 1.061 112 V CA -0.972 61.331 62.300 0.005 0.000 0.913 112 V CB 2.062 33.887 31.823 0.004 0.000 1.005 112 V HN -0.065 nan 8.190 nan 0.000 0.428 113 T N 4.579 119.134 114.554 0.000 0.000 2.815 113 T HA 0.639 4.988 4.350 -0.000 0.000 0.289 113 T C -0.489 174.200 174.700 -0.018 0.000 1.000 113 T CA -0.149 61.949 62.100 -0.003 0.000 0.958 113 T CB 1.032 69.891 68.868 -0.015 0.000 0.944 113 T HN 0.343 nan 8.240 nan 0.000 0.442 114 I N 3.697 124.271 120.570 0.007 0.000 2.325 114 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 114 I C -0.207 175.915 176.117 0.009 0.000 1.019 114 I CA -0.245 61.065 61.300 0.016 0.000 1.302 114 I CB 0.712 38.736 38.000 0.040 0.000 1.401 114 I HN 0.419 nan 8.210 nan 0.000 0.485 115 L N 6.832 128.050 121.223 -0.008 0.000 2.294 115 L HA 0.403 4.743 4.340 -0.000 0.000 0.283 115 L C 0.136 177.024 176.870 0.030 0.000 1.015 115 L CA -0.369 54.468 54.840 -0.005 0.000 0.831 115 L CB 0.804 42.817 42.059 -0.076 0.000 1.217 115 L HN 0.626 nan 8.230 nan 0.000 0.420 116 N N 3.184 121.910 118.700 0.043 0.000 2.469 116 N HA 0.531 5.271 4.740 -0.000 0.000 0.239 116 N C -0.414 175.115 175.510 0.033 0.000 1.053 116 N CA -0.039 53.038 53.050 0.045 0.000 0.937 116 N CB 1.032 39.546 38.487 0.046 0.000 1.163 116 N HN 0.832 nan 8.380 nan 0.000 0.509 117 G N 1.149 109.963 108.800 0.024 0.000 2.506 117 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 117 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 117 G C -1.603 173.293 174.900 -0.006 0.000 1.425 117 G CA -0.621 44.486 45.100 0.010 0.000 0.788 117 G HN 0.615 nan 8.290 nan 0.000 0.490 118 A N 0.121 122.929 122.820 -0.019 0.000 2.488 118 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 118 A C 1.809 179.385 177.584 -0.013 0.000 1.083 118 A CA 0.832 52.848 52.037 -0.036 0.000 0.768 118 A CB 0.289 19.263 19.000 -0.044 0.000 1.017 118 A HN 2.006 nan 8.150 nan 0.000 0.496 119 S N 2.293 117.986 115.700 -0.013 0.000 2.374 119 S HA -0.328 4.142 4.470 -0.000 0.000 0.227 119 S C 1.450 176.054 174.600 0.006 0.000 1.037 119 S CA 1.926 60.131 58.200 0.008 0.000 1.024 119 S CB -0.651 62.560 63.200 0.019 0.000 0.861 119 S HN 0.816 nan 8.310 nan 0.000 0.456 120 Q N 1.645 121.441 119.800 -0.005 0.000 2.224 120 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 120 Q C 1.428 177.431 176.000 0.005 0.000 0.970 120 Q CA 1.480 57.281 55.803 -0.003 0.000 0.865 120 Q CB -0.362 28.368 28.738 -0.013 0.000 0.922 120 Q HN 0.634 nan 8.270 nan 0.000 0.445 121 D N 0.258 120.662 120.400 0.007 0.000 2.216 121 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 121 D C 1.798 178.120 176.300 0.036 0.000 0.960 121 D CA 0.665 54.675 54.000 0.017 0.000 0.861 121 D CB 0.055 40.864 40.800 0.014 0.000 0.985 121 D HN 0.240 nan 8.370 nan 0.000 0.493 122 L N 0.356 121.602 121.223 0.039 0.000 2.162 122 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 122 L C 2.475 179.384 176.870 0.064 0.000 1.086 122 L CA 0.321 55.198 54.840 0.062 0.000 0.778 122 L CB -0.127 41.957 42.059 0.042 0.000 0.928 122 L HN -0.094 nan 8.230 nan 0.000 0.446 123 I N 0.408 121.002 120.570 0.041 0.000 2.163 123 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 123 I C -0.358 175.789 176.117 0.050 0.000 1.085 123 I CA 1.540 62.863 61.300 0.038 0.000 1.347 123 I CB -1.188 36.827 38.000 0.025 0.000 1.044 123 I HN 0.189 nan 8.210 nan 0.000 0.408 124 P HA -0.174 nan 4.420 nan 0.000 0.219 124 P C 1.204 178.540 177.300 0.060 0.000 1.146 124 P CA 1.295 64.421 63.100 0.043 0.000 0.808 124 P CB -0.056 31.663 31.700 0.031 0.000 0.779 125 Q N -1.580 118.271 119.800 0.086 0.000 2.451 125 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 125 Q C 1.598 177.704 176.000 0.178 0.000 0.947 125 Q CA 0.200 56.070 55.803 0.112 0.000 0.937 125 Q CB -0.402 28.427 28.738 0.152 0.000 1.025 125 Q HN 0.186 nan 8.270 nan 0.000 0.511 126 L N 1.331 122.664 121.223 0.184 0.000 2.046 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 126 L C 1.961 178.951 176.870 0.200 0.000 1.077 126 L CA 1.849 56.835 54.840 0.243 0.000 0.747 126 L CB -0.395 41.735 42.059 0.118 0.000 0.896 126 L HN 0.079 nan 8.230 nan 0.000 0.432 127 K N -0.697 119.769 120.400 0.111 0.000 2.001 127 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 127 K C 2.087 178.717 176.600 0.050 0.000 1.048 127 K CA 1.451 57.783 56.287 0.075 0.000 0.932 127 K CB -0.098 32.432 32.500 0.050 0.000 0.715 127 K HN 0.288 nan 8.250 nan 0.000 0.437 128 K N 0.964 121.380 120.400 0.027 0.000 2.007 128 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 128 K C 2.153 178.709 176.600 -0.073 0.000 1.047 128 K CA 1.259 57.538 56.287 -0.014 0.000 0.937 128 K CB -0.029 32.460 32.500 -0.018 0.000 0.718 128 K HN -0.021 nan 8.250 nan 0.000 0.438 129 K N -0.287 120.030 120.400 -0.139 0.000 2.365 129 K HA 0.012 4.331 4.320 -0.000 0.000 0.197 129 K C -0.414 175.702 176.600 -0.807 0.000 1.042 129 K CA 0.507 56.542 56.287 -0.420 0.000 0.987 129 K CB 0.347 32.571 32.500 -0.460 0.000 0.779 129 K HN 0.011 nan 8.250 nan 0.000 0.484 130 Y N -0.266 120.043 120.300 0.015 0.000 2.602 130 Y HA 0.137 4.687 4.550 -0.000 0.000 0.342 130 Y C 0.208 176.118 175.900 0.016 0.000 1.029 130 Y CA -1.499 56.612 58.100 0.017 0.000 1.080 130 Y CB 1.035 39.507 38.460 0.020 0.000 1.284 130 Y HN 0.015 nan 8.280 nan 0.000 0.485 131 D N -0.998 119.494 120.400 0.154 0.000 2.323 131 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 131 D C -0.394 175.953 176.300 0.078 0.000 1.129 131 D CA 0.252 54.302 54.000 0.082 0.000 0.865 131 D CB -0.603 40.231 40.800 0.056 0.000 0.913 131 D HN 0.132 nan 8.370 nan 0.000 0.517 132 V N 1.210 121.185 119.914 0.100 0.000 2.521 132 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 132 V C 1.099 177.228 176.094 0.060 0.000 1.034 132 V CA -0.020 62.327 62.300 0.079 0.000 1.045 132 V CB 0.943 32.818 31.823 0.086 0.000 0.974 132 V HN 0.139 nan 8.190 nan 0.000 0.480 133 D N 3.559 123.989 120.400 0.049 0.000 2.458 133 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 133 D C 0.877 177.202 176.300 0.042 0.000 1.221 133 D CA 1.224 55.249 54.000 0.042 0.000 0.985 133 D CB 0.359 41.182 40.800 0.038 0.000 1.050 133 D HN 0.688 nan 8.370 nan 0.000 0.411 134 T N -1.302 113.277 114.554 0.042 0.000 2.916 134 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 134 T C 0.001 174.726 174.700 0.041 0.000 1.055 134 T CA -0.936 61.189 62.100 0.041 0.000 1.009 134 T CB 1.318 70.215 68.868 0.048 0.000 1.118 134 T HN 0.082 nan 8.240 nan 0.000 0.497 135 L N 1.643 122.888 121.223 0.037 0.000 2.357 135 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 135 L C 0.754 177.649 176.870 0.043 0.000 1.080 135 L CA -0.876 53.986 54.840 0.037 0.000 0.803 135 L CB 0.691 42.769 42.059 0.032 0.000 1.174 135 L HN 0.719 nan 8.230 nan 0.000 0.443 136 D N 1.272 121.697 120.400 0.043 0.000 2.216 136 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 136 D C 0.281 176.598 176.300 0.029 0.000 0.960 136 D CA 1.228 55.255 54.000 0.045 0.000 0.861 136 D CB 0.649 41.482 40.800 0.055 0.000 0.985 136 D HN 0.402 nan 8.370 nan 0.000 0.493 137 M N 0.503 120.122 119.600 0.032 0.000 2.470 137 M HA 0.330 4.810 4.480 -0.000 0.000 0.285 137 M C -2.302 174.028 176.300 0.050 0.000 1.213 137 M CA -0.548 54.769 55.300 0.028 0.000 0.901 137 M CB 2.906 35.523 32.600 0.028 0.000 1.718 137 M HN -0.392 nan 8.290 nan 0.000 0.469 138 V N 4.060 124.010 119.914 0.060 0.000 2.483 138 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 138 V C -1.325 174.825 176.094 0.093 0.000 1.027 138 V CA -0.515 61.822 62.300 0.062 0.000 0.855 138 V CB 1.588 33.431 31.823 0.035 0.000 0.995 138 V HN 0.736 nan 8.190 nan 0.000 0.424 139 F N 6.271 126.189 119.950 -0.054 0.000 2.385 139 F HA 0.652 5.179 4.527 -0.000 0.000 0.360 139 F C -0.328 175.396 175.800 -0.125 0.000 1.122 139 F CA -0.630 57.319 58.000 -0.085 0.000 1.090 139 F CB 0.886 39.856 39.000 -0.050 0.000 1.150 139 F HN 0.324 nan 8.300 nan 0.000 0.472 140 L N 6.725 127.462 121.223 -0.809 0.000 2.272 140 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 140 L C -0.019 176.219 176.870 -1.054 0.000 1.032 140 L CA -0.253 54.067 54.840 -0.865 0.000 0.810 140 L CB 1.447 42.739 42.059 -1.279 0.000 1.205 140 L HN 0.621 nan 8.230 nan 0.000 0.422 141 D N 0.067 120.232 120.400 -0.391 0.000 3.234 141 D HA -0.088 4.552 4.640 -0.000 0.000 0.281 141 D C 1.498 177.827 176.300 0.050 0.000 1.405 141 D CA 0.761 54.638 54.000 -0.206 0.000 1.115 141 D CB 0.368 41.201 40.800 0.056 0.000 1.198 141 D HN 0.601 nan 8.370 nan 0.000 0.388 142 H N -1.940 117.030 119.070 -0.168 0.000 2.855 142 H HA 0.339 4.895 4.556 -0.000 0.000 0.259 142 H C -0.530 174.421 175.328 -0.628 0.000 0.972 142 H CA -0.055 55.663 56.048 -0.549 0.000 1.213 142 H CB 0.324 29.486 29.762 -1.000 0.000 1.451 142 H HN 0.056 nan 8.280 nan 0.000 0.484 143 W N 2.323 123.632 121.300 0.015 0.000 2.351 143 W HA 0.360 5.020 4.660 -0.000 0.000 0.320 143 W C 0.722 176.944 176.519 -0.495 0.000 0.947 143 W CA -0.825 56.422 57.345 -0.163 0.000 1.565 143 W CB 0.903 30.362 29.460 -0.001 0.000 1.409 143 W HN -0.041 nan 8.180 nan 0.000 0.399 144 K N 0.729 120.774 120.400 -0.591 0.000 2.103 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 144 K C 0.921 177.125 176.600 -0.659 0.000 1.048 144 K CA 1.481 57.099 56.287 -1.115 0.000 0.930 144 K CB 0.118 32.224 32.500 -0.656 0.000 0.716 144 K HN 0.446 nan 8.250 nan 0.000 0.444 145 D N 0.424 120.663 120.400 -0.269 0.000 2.371 145 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 145 D C 1.488 177.746 176.300 -0.071 0.000 0.986 145 D CA 0.706 54.627 54.000 -0.131 0.000 0.899 145 D CB 0.118 40.876 40.800 -0.070 0.000 0.902 145 D HN 0.285 nan 8.370 nan 0.000 0.530 146 R N -0.346 120.129 120.500 -0.042 0.000 2.280 146 R HA 0.022 4.362 4.340 -0.000 0.000 0.195 146 R C 1.677 178.068 176.300 0.152 0.000 0.935 146 R CA -0.022 56.116 56.100 0.064 0.000 1.033 146 R CB 0.024 30.393 30.300 0.114 0.000 0.964 146 R HN 0.146 nan 8.270 nan 0.000 0.489 147 Y N 1.482 121.720 120.300 -0.103 0.000 2.097 147 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 147 Y C 2.251 178.136 175.900 -0.026 0.000 1.152 147 Y CA 0.449 58.399 58.100 -0.250 0.000 1.136 147 Y CB -0.840 37.201 38.460 -0.699 0.000 0.975 147 Y HN 0.037 nan 8.280 nan 0.000 0.498 148 L N 0.316 121.714 121.223 0.291 0.000 1.961 148 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 148 L C -0.366 176.544 176.870 0.066 0.000 1.072 148 L CA 1.809 56.794 54.840 0.242 0.000 0.749 148 L CB -1.650 40.500 42.059 0.151 0.000 0.889 148 L HN 0.126 nan 8.230 nan 0.000 0.432 149 P HA -0.164 nan 4.420 nan 0.000 0.217 149 P C 0.710 178.019 177.300 0.015 0.000 1.148 149 P CA 1.464 64.564 63.100 -0.001 0.000 0.828 149 P CB -0.126 31.573 31.700 -0.003 0.000 0.783 150 D N -1.055 119.373 120.400 0.047 0.000 2.149 150 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 150 D C 1.928 178.256 176.300 0.046 0.000 0.972 150 D CA 1.251 55.276 54.000 0.043 0.000 0.835 150 D CB -0.853 39.980 40.800 0.054 0.000 0.966 150 D HN 0.126 nan 8.370 nan 0.000 0.476 151 T N 1.125 115.726 114.554 0.078 0.000 2.708 151 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 151 T C 2.198 176.937 174.700 0.064 0.000 1.037 151 T CA 0.575 62.744 62.100 0.114 0.000 1.146 151 T CB -0.228 68.776 68.868 0.227 0.000 0.865 151 T HN 0.122 nan 8.240 nan 0.000 0.435 152 L N 0.200 121.414 121.223 -0.015 0.000 2.046 152 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 152 L C 2.444 179.306 176.870 -0.013 0.000 1.077 152 L CA 0.817 55.623 54.840 -0.056 0.000 0.747 152 L CB -0.481 41.499 42.059 -0.131 0.000 0.896 152 L HN 0.223 nan 8.230 nan 0.000 0.432 153 L N -0.324 120.896 121.223 -0.005 0.000 2.109 153 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 153 L C 2.275 179.149 176.870 0.006 0.000 1.086 153 L CA 1.516 56.357 54.840 0.002 0.000 0.760 153 L CB -0.285 41.777 42.059 0.005 0.000 0.910 153 L HN 0.096 nan 8.230 nan 0.000 0.437 154 L N -0.942 120.287 121.223 0.009 0.000 2.046 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 2.466 179.317 176.870 -0.031 0.000 1.077 154 L CA 1.308 56.147 54.840 -0.002 0.000 0.747 154 L CB -0.585 41.477 42.059 0.003 0.000 0.896 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 E N 0.194 120.372 120.200 -0.037 0.000 2.017 155 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 155 E C 2.158 178.751 176.600 -0.012 0.000 0.997 155 E CA 1.221 57.583 56.400 -0.063 0.000 0.804 155 E CB -0.106 29.591 29.700 -0.005 0.000 0.757 155 E HN 0.307 nan 8.360 nan 0.000 0.448 156 K N 0.519 120.923 120.400 0.007 0.000 2.059 156 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 156 K C 1.872 178.481 176.600 0.014 0.000 1.050 156 K CA 1.672 57.968 56.287 0.014 0.000 0.927 156 K CB -0.181 32.325 32.500 0.010 0.000 0.714 156 K HN 0.196 nan 8.250 nan 0.000 0.447 157 C N 0.461 119.767 119.300 0.010 0.000 2.539 157 C HA 0.164 4.624 4.460 -0.000 0.000 0.271 157 C C 1.165 176.164 174.990 0.015 0.000 1.412 157 C CA 0.343 59.370 59.018 0.015 0.000 1.729 157 C CB -1.267 26.483 27.740 0.017 0.000 1.739 157 C HN 0.793 nan 8.230 nan 0.000 0.570 158 G N 0.946 109.751 108.800 0.009 0.000 2.249 158 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 158 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 158 G C 0.496 175.402 174.900 0.009 0.000 1.036 158 G CA 0.354 45.462 45.100 0.013 0.000 0.824 158 G HN 0.584 nan 8.290 nan 0.000 0.504 159 L N -1.129 120.089 121.223 -0.008 0.000 2.558 159 L HA 0.367 4.706 4.340 -0.000 0.000 0.225 159 L C 1.329 178.189 176.870 -0.016 0.000 1.128 159 L CA 0.304 55.144 54.840 -0.001 0.000 0.868 159 L CB 0.036 42.099 42.059 0.006 0.000 1.006 159 L HN 0.277 nan 8.230 nan 0.000 0.454 160 L N 0.504 121.683 121.223 -0.073 0.000 2.325 160 L HA 0.525 4.864 4.340 -0.000 0.000 0.278 160 L C -0.054 176.853 176.870 0.062 0.000 1.023 160 L CA -0.787 53.999 54.840 -0.091 0.000 0.811 160 L CB 1.341 43.135 42.059 -0.441 0.000 1.249 160 L HN 0.048 nan 8.230 nan 0.000 0.431 161 R N 2.194 122.792 120.500 0.163 0.000 2.939 161 R HA 0.425 4.765 4.340 -0.000 0.000 0.254 161 R C -0.859 175.586 176.300 0.241 0.000 1.123 161 R CA -1.060 55.160 56.100 0.200 0.000 1.020 161 R CB 1.036 31.398 30.300 0.104 0.000 1.206 161 R HN 0.537 nan 8.270 nan 0.000 0.491 162 K N 0.177 120.634 120.400 0.095 0.000 2.447 162 K HA 0.170 4.490 4.320 -0.000 0.000 0.281 162 K C 0.404 177.023 176.600 0.031 0.000 1.031 162 K CA 1.577 57.853 56.287 -0.018 0.000 1.019 162 K CB -0.346 32.114 32.500 -0.066 0.000 0.918 162 K HN 0.844 nan 8.250 nan 0.000 0.476 163 G N 2.685 111.500 108.800 0.025 0.000 2.195 163 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 163 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 163 G C 0.151 175.081 174.900 0.049 0.000 0.984 163 G CA 0.253 45.384 45.100 0.052 0.000 0.633 163 G HN 0.670 nan 8.290 nan 0.000 0.525 164 T N 1.649 116.257 114.554 0.090 0.000 2.866 164 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 164 T C 0.724 175.447 174.700 0.038 0.000 1.005 164 T CA 0.471 62.613 62.100 0.071 0.000 1.162 164 T CB 1.619 70.551 68.868 0.107 0.000 0.968 164 T HN 0.603 nan 8.240 nan 0.000 0.530 165 V N 6.243 126.117 119.914 -0.067 0.000 2.406 165 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 165 V C 0.368 176.469 176.094 0.012 0.000 1.043 165 V CA -0.670 61.557 62.300 -0.121 0.000 0.915 165 V CB 0.561 32.140 31.823 -0.407 0.000 0.988 165 V HN 0.665 nan 8.190 nan 0.000 0.466 166 L N 5.879 127.159 121.223 0.095 0.000 2.295 166 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 166 L C -0.610 176.311 176.870 0.085 0.000 1.035 166 L CA -0.597 54.304 54.840 0.103 0.000 0.806 166 L CB 1.528 43.694 42.059 0.178 0.000 1.214 166 L HN 0.458 nan 8.230 nan 0.000 0.426 167 L N 3.352 124.601 121.223 0.043 0.000 2.376 167 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 167 L C -0.525 176.223 176.870 -0.204 0.000 0.987 167 L CA -0.171 54.700 54.840 0.051 0.000 0.828 167 L CB 1.613 43.788 42.059 0.194 0.000 1.249 167 L HN 0.685 nan 8.230 nan 0.000 0.409 168 A N 3.539 126.212 122.820 -0.244 0.000 2.303 168 A HA 0.595 4.915 4.320 -0.000 0.000 0.320 168 A C -0.882 176.496 177.584 -0.343 0.000 1.192 168 A CA -0.586 51.092 52.037 -0.598 0.000 0.821 168 A CB 0.694 19.253 19.000 -0.735 0.000 1.188 168 A HN 0.730 nan 8.150 nan 0.000 0.492 169 D N 1.382 121.501 120.400 -0.467 0.000 2.283 169 D HA 0.298 4.937 4.640 -0.000 0.000 0.248 169 D C 0.596 176.911 176.300 0.025 0.000 1.072 169 D CA 0.603 54.518 54.000 -0.143 0.000 0.929 169 D CB 0.512 41.247 40.800 -0.108 0.000 1.182 169 D HN 0.585 nan 8.370 nan 0.000 0.433 170 N N 1.516 120.225 118.700 0.016 0.000 2.740 170 N HA -0.190 4.549 4.740 -0.000 0.000 0.248 170 N C -1.079 174.463 175.510 0.053 0.000 1.062 170 N CA 0.770 53.823 53.050 0.005 0.000 0.704 170 N CB -1.090 37.364 38.487 -0.054 0.000 0.968 170 N HN 0.217 nan 8.380 nan 0.000 0.547 171 V N 0.965 120.957 119.914 0.131 0.000 2.270 171 V HA 0.576 4.696 4.120 -0.000 0.000 0.263 171 V C 0.180 176.392 176.094 0.196 0.000 1.066 171 V CA -0.627 61.783 62.300 0.183 0.000 0.857 171 V CB 0.081 32.082 31.823 0.298 0.000 1.099 171 V HN 0.221 nan 8.190 nan 0.000 0.476 172 I N 6.581 127.201 120.570 0.085 0.000 2.362 172 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 172 I C 0.134 176.257 176.117 0.009 0.000 0.994 172 I CA -0.940 60.392 61.300 0.053 0.000 1.158 172 I CB 1.992 39.999 38.000 0.011 0.000 1.315 172 I HN 0.502 nan 8.210 nan 0.000 0.451 173 V N 8.406 128.312 119.914 -0.014 0.000 2.585 173 V HA 0.222 4.342 4.120 -0.000 0.000 0.296 173 V C -0.987 175.097 176.094 -0.015 0.000 1.035 173 V CA -0.550 61.733 62.300 -0.028 0.000 1.084 173 V CB 0.676 32.465 31.823 -0.057 0.000 0.953 173 V HN 0.838 nan 8.190 nan 0.000 0.483 174 P HA 0.238 nan 4.420 nan 0.000 0.253 174 P C 0.673 177.964 177.300 -0.014 0.000 1.260 174 P CA 0.164 63.254 63.100 -0.016 0.000 0.800 174 P CB -0.183 31.509 31.700 -0.014 0.000 1.162 175 G N 1.173 109.964 108.800 -0.015 0.000 2.636 175 G HA2 0.245 4.205 3.960 -0.000 0.000 0.246 175 G HA3 0.245 4.205 3.960 -0.000 0.000 0.246 175 G C 0.178 175.080 174.900 0.003 0.000 1.216 175 G CA 0.501 45.590 45.100 -0.019 0.000 0.854 175 G HN 0.296 nan 8.290 nan 0.000 0.572 176 T N -1.025 113.521 114.554 -0.014 0.000 3.361 176 T HA -0.159 4.190 4.350 -0.000 0.000 0.417 176 T C -0.833 173.916 174.700 0.081 0.000 0.769 176 T CA 0.617 62.736 62.100 0.031 0.000 2.085 176 T CB -1.187 67.735 68.868 0.090 0.000 1.689 176 T HN 0.552 nan 8.240 nan 0.000 0.639 177 P HA -0.001 nan 4.420 nan 0.000 0.219 177 P C 1.026 178.359 177.300 0.054 0.000 1.150 177 P CA 1.154 64.275 63.100 0.034 0.000 0.814 177 P CB 0.160 31.868 31.700 0.013 0.000 0.787 178 D N -1.056 119.390 120.400 0.076 0.000 2.120 178 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 178 D C 1.670 178.056 176.300 0.142 0.000 0.972 178 D CA 0.660 54.712 54.000 0.087 0.000 0.837 178 D CB -0.968 39.871 40.800 0.066 0.000 0.989 178 D HN 0.015 nan 8.370 nan 0.000 0.469 179 F N 1.099 121.083 119.950 0.056 0.000 2.095 179 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 179 F C 1.839 177.687 175.800 0.081 0.000 1.104 179 F CA 1.296 59.354 58.000 0.097 0.000 1.232 179 F CB -0.279 38.804 39.000 0.139 0.000 0.987 179 F HN -0.072 nan 8.300 nan 0.000 0.475 180 L N -0.327 120.894 121.223 -0.003 0.000 2.056 180 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 180 L C 2.788 179.560 176.870 -0.163 0.000 1.078 180 L CA 1.154 55.915 54.840 -0.132 0.000 0.749 180 L CB -1.079 40.979 42.059 -0.003 0.000 0.901 180 L HN 0.264 nan 8.230 nan 0.000 0.433 181 A N -0.817 121.964 122.820 -0.065 0.000 1.933 181 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 181 A C 2.137 179.686 177.584 -0.059 0.000 1.175 181 A CA 1.577 53.587 52.037 -0.045 0.000 0.628 181 A CB -0.814 18.189 19.000 0.006 0.000 0.814 181 A HN 0.478 nan 8.150 nan 0.000 0.444 182 Y N 1.181 121.376 120.300 -0.175 0.000 2.089 182 Y HA -0.208 4.341 4.550 -0.000 0.000 0.282 182 Y C 2.534 178.275 175.900 -0.264 0.000 1.139 182 Y CA 2.513 60.499 58.100 -0.189 0.000 1.123 182 Y CB -0.606 37.741 38.460 -0.189 0.000 0.980 182 Y HN 0.199 nan 8.280 nan 0.000 0.493 183 V N -0.449 118.987 119.914 -0.797 0.000 2.515 183 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 183 V C 2.282 178.126 176.094 -0.417 0.000 1.058 183 V CA 1.754 63.510 62.300 -0.906 0.000 1.064 183 V CB -0.698 30.482 31.823 -1.072 0.000 0.675 183 V HN 0.311 nan 8.190 nan 0.000 0.461 184 R N 1.589 121.903 120.500 -0.309 0.000 2.061 184 R HA 0.012 4.352 4.340 -0.000 0.000 0.230 184 R C 2.572 178.797 176.300 -0.126 0.000 1.140 184 R CA 1.658 57.661 56.100 -0.160 0.000 0.940 184 R CB -1.344 28.882 30.300 -0.124 0.000 0.839 184 R HN 0.599 nan 8.270 nan 0.000 0.429 185 G N 0.801 109.521 108.800 -0.133 0.000 2.559 185 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 185 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 185 G C 0.583 175.429 174.900 -0.091 0.000 1.126 185 G CA 0.143 45.191 45.100 -0.087 0.000 0.778 185 G HN 0.274 nan 8.290 nan 0.000 0.543 186 S N 0.394 115.998 115.700 -0.159 0.000 2.499 186 S HA 0.295 4.765 4.470 -0.000 0.000 0.275 186 S C 1.772 176.354 174.600 -0.030 0.000 1.257 186 S CA 0.314 58.450 58.200 -0.107 0.000 1.050 186 S CB 1.062 64.142 63.200 -0.201 0.000 0.937 186 S HN 0.363 nan 8.310 nan 0.000 0.490 187 S N 3.670 119.352 115.700 -0.030 0.000 2.555 187 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 187 S C 1.274 175.819 174.600 -0.090 0.000 0.978 187 S CA 0.568 58.741 58.200 -0.044 0.000 0.934 187 S CB -0.181 62.995 63.200 -0.040 0.000 0.766 187 S HN 0.572 nan 8.310 nan 0.000 0.533 188 S N 0.523 116.156 115.700 -0.111 0.000 2.575 188 S HA 0.420 4.890 4.470 -0.000 0.000 0.215 188 S C -0.612 173.641 174.600 -0.578 0.000 0.966 188 S CA -0.295 57.701 58.200 -0.339 0.000 0.911 188 S CB -0.191 62.824 63.200 -0.308 0.000 0.780 188 S HN 0.558 nan 8.310 nan 0.000 0.514 189 F N 1.612 121.502 119.950 -0.099 0.000 2.557 189 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 189 F C -0.027 175.732 175.800 -0.069 0.000 1.141 189 F CA -0.987 56.976 58.000 -0.061 0.000 0.922 189 F CB 1.435 40.378 39.000 -0.095 0.000 1.194 189 F HN -0.134 nan 8.300 nan 0.000 0.443 190 E N 2.612 122.886 120.200 0.123 0.000 2.174 190 E HA 0.491 4.841 4.350 -0.000 0.000 0.282 190 E C -1.162 175.501 176.600 0.105 0.000 0.992 190 E CA -0.481 55.967 56.400 0.080 0.000 0.803 190 E CB 1.636 31.366 29.700 0.050 0.000 1.090 190 E HN 0.501 nan 8.360 nan 0.000 0.396 191 C N 2.181 121.521 119.300 0.067 0.000 2.456 191 C HA 0.609 5.069 4.460 -0.000 0.000 0.325 191 C C -0.003 175.013 174.990 0.044 0.000 1.217 191 C CA -0.477 58.578 59.018 0.063 0.000 1.687 191 C CB 1.523 29.275 27.740 0.020 0.000 2.270 191 C HN 0.641 nan 8.230 nan 0.000 0.499 192 T N 0.990 115.572 114.554 0.047 0.000 2.928 192 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 192 T C -1.249 173.393 174.700 -0.097 0.000 1.000 192 T CA -0.270 61.788 62.100 -0.071 0.000 0.989 192 T CB 0.875 69.658 68.868 -0.143 0.000 1.005 192 T HN 0.724 nan 8.240 nan 0.000 0.442 193 H N 1.821 120.756 119.070 -0.225 0.000 2.467 193 H HA 0.550 5.106 4.556 -0.000 0.000 0.326 193 H C -1.476 173.681 175.328 -0.284 0.000 1.094 193 H CA -0.530 55.439 56.048 -0.132 0.000 1.253 193 H CB 0.440 30.183 29.762 -0.031 0.000 1.439 193 H HN 0.544 nan 8.280 nan 0.000 0.479 194 Y N 2.285 122.284 120.300 -0.502 0.000 2.328 194 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 194 Y C -0.106 175.569 175.900 -0.375 0.000 0.966 194 Y CA -0.771 57.165 58.100 -0.274 0.000 1.136 194 Y CB 1.706 40.071 38.460 -0.159 0.000 1.170 194 Y HN 0.514 nan 8.280 nan 0.000 0.470 195 S N 2.095 117.787 115.700 -0.013 0.000 2.498 195 S HA 0.387 4.857 4.470 -0.000 0.000 0.324 195 S C -0.408 174.148 174.600 -0.073 0.000 1.071 195 S CA -0.878 57.276 58.200 -0.078 0.000 1.113 195 S CB 0.927 64.096 63.200 -0.052 0.000 0.976 195 S HN 0.537 nan 8.310 nan 0.000 0.462 196 S N 3.050 118.669 115.700 -0.135 0.000 2.430 196 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 196 S C -0.690 173.817 174.600 -0.156 0.000 1.143 196 S CA -0.421 57.750 58.200 -0.048 0.000 1.067 196 S CB 0.043 63.214 63.200 -0.048 0.000 0.964 196 S HN 0.558 nan 8.310 nan 0.000 0.485 197 Y N 1.737 122.072 120.300 0.057 0.000 2.565 197 Y HA 0.535 5.085 4.550 -0.000 0.000 0.325 197 Y C 0.902 176.844 175.900 0.070 0.000 1.221 197 Y CA -0.860 57.293 58.100 0.090 0.000 1.316 197 Y CB 0.570 39.075 38.460 0.075 0.000 1.404 197 Y HN 0.444 nan 8.280 nan 0.000 0.527 198 L N -0.408 120.954 121.223 0.232 0.000 3.361 198 L HA 0.154 4.494 4.340 -0.000 0.000 0.187 198 L C 1.721 178.545 176.870 -0.076 0.000 1.335 198 L CA -0.128 54.743 54.840 0.052 0.000 1.736 198 L CB -0.115 41.980 42.059 0.060 0.000 1.878 198 L HN 0.657 nan 8.230 nan 0.000 0.899 199 E N -0.195 119.770 120.200 -0.392 0.000 2.479 199 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 199 E C -0.471 175.905 176.600 -0.373 0.000 1.049 199 E CA -0.003 56.164 56.400 -0.389 0.000 0.870 199 E CB 0.041 29.474 29.700 -0.445 0.000 0.944 199 E HN 0.311 nan 8.360 nan 0.000 0.492 200 Y N 0.150 120.508 120.300 0.096 0.000 2.340 200 Y HA 0.311 4.860 4.550 -0.000 0.000 0.327 200 Y C 1.820 177.801 175.900 0.136 0.000 1.321 200 Y CA -0.607 57.555 58.100 0.103 0.000 1.433 200 Y CB 0.534 39.057 38.460 0.105 0.000 1.373 200 Y HN -0.223 nan 8.280 nan 0.000 0.538 201 M N -0.071 119.712 119.600 0.306 0.000 2.510 201 M HA 0.072 4.552 4.480 -0.000 0.000 0.256 201 M C 0.226 176.732 176.300 0.344 0.000 1.132 201 M CA 0.594 56.003 55.300 0.183 0.000 1.105 201 M CB 0.397 33.060 32.600 0.105 0.000 1.375 201 M HN 0.420 nan 8.290 nan 0.000 0.477 202 K N 1.180 121.803 120.400 0.371 0.000 2.182 202 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 202 K C -0.805 175.896 176.600 0.167 0.000 0.957 202 K CA -0.476 55.970 56.287 0.266 0.000 0.842 202 K CB 1.805 34.365 32.500 0.100 0.000 1.099 202 K HN -0.186 nan 8.250 nan 0.000 0.438 203 V N 4.749 124.585 119.914 -0.130 0.000 2.557 203 V HA -0.085 4.034 4.120 -0.000 0.000 0.301 203 V C 1.292 177.261 176.094 -0.207 0.000 1.026 203 V CA 0.209 62.215 62.300 -0.491 0.000 1.137 203 V CB 1.078 32.675 31.823 -0.377 0.000 0.917 203 V HN 0.713 nan 8.190 nan 0.000 0.484 204 V N 2.915 122.720 119.914 -0.181 0.000 2.426 204 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 204 V C 0.570 176.577 176.094 -0.144 0.000 1.036 204 V CA 1.350 63.585 62.300 -0.108 0.000 1.044 204 V CB 0.008 31.811 31.823 -0.033 0.000 0.688 204 V HN 0.984 nan 8.190 nan 0.000 0.462 205 D N -1.350 118.955 120.400 -0.158 0.000 2.756 205 D HA 0.550 5.190 4.640 -0.000 0.000 0.226 205 D C -0.480 175.750 176.300 -0.118 0.000 1.186 205 D CA 0.076 53.994 54.000 -0.137 0.000 0.845 205 D CB 2.183 42.889 40.800 -0.157 0.000 1.610 205 D HN 0.209 nan 8.370 nan 0.000 0.465 206 G N 1.372 110.136 108.800 -0.059 0.000 2.513 206 G HA2 0.640 4.600 3.960 -0.000 0.000 0.317 206 G HA3 0.640 4.600 3.960 -0.000 0.000 0.317 206 G C -1.386 173.497 174.900 -0.028 0.000 1.277 206 G CA -0.390 44.687 45.100 -0.039 0.000 0.955 206 G HN 0.331 nan 8.290 nan 0.000 0.484 207 L N 0.518 121.653 121.223 -0.146 0.000 2.354 207 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 207 L C -0.355 176.554 176.870 0.065 0.000 1.008 207 L CA -0.958 53.882 54.840 -0.000 0.000 0.819 207 L CB 2.582 44.644 42.059 0.005 0.000 1.339 207 L HN 0.527 nan 8.230 nan 0.000 0.420 208 E N 1.708 122.040 120.200 0.221 0.000 2.165 208 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 208 E C -1.183 175.587 176.600 0.284 0.000 0.889 208 E CA -0.587 56.011 56.400 0.331 0.000 0.756 208 E CB 1.313 31.277 29.700 0.440 0.000 1.131 208 E HN 0.375 nan 8.360 nan 0.000 0.411 209 K N 2.721 123.315 120.400 0.323 0.000 2.211 209 K HA 0.719 5.039 4.320 -0.000 0.000 0.275 209 K C -1.432 175.287 176.600 0.198 0.000 1.024 209 K CA -0.631 55.815 56.287 0.266 0.000 0.887 209 K CB 1.051 33.772 32.500 0.368 0.000 1.084 209 K HN 0.493 nan 8.250 nan 0.000 0.463 210 A N 5.957 128.889 122.820 0.186 0.000 2.375 210 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 210 A C -0.853 176.918 177.584 0.311 0.000 1.160 210 A CA -0.785 51.384 52.037 0.219 0.000 0.747 210 A CB 0.348 19.407 19.000 0.099 0.000 1.170 210 A HN 0.769 nan 8.150 nan 0.000 0.458 211 I N 2.887 123.612 120.570 0.257 0.000 2.304 211 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 211 I C -0.274 175.938 176.117 0.157 0.000 1.018 211 I CA -0.604 60.797 61.300 0.168 0.000 1.260 211 I CB 0.821 38.865 38.000 0.072 0.000 1.390 211 I HN 0.705 nan 8.210 nan 0.000 0.475 212 Y N 6.339 126.619 120.300 -0.034 0.000 2.620 212 Y HA -0.010 4.539 4.550 -0.000 0.000 0.330 212 Y C 1.111 176.856 175.900 -0.258 0.000 1.186 212 Y CA 0.146 58.015 58.100 -0.385 0.000 1.467 212 Y CB 0.652 38.933 38.460 -0.299 0.000 1.262 212 Y HN 0.522 nan 8.280 nan 0.000 0.550 213 Q N 4.838 124.089 119.800 -0.915 0.000 2.280 213 Q HA 0.263 4.603 4.340 -0.000 0.000 0.201 213 Q C 0.890 176.500 176.000 -0.651 0.000 0.890 213 Q CA 0.584 56.027 55.803 -0.601 0.000 0.947 213 Q CB -0.052 28.448 28.738 -0.397 0.000 1.081 213 Q HN 1.018 nan 8.270 nan 0.000 0.502 214 G N 0.000 108.150 108.800 -1.083 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 44.765 45.100 -0.558 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925