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 1ymh_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 0.445 121.035 120.570 0.032 0.000 3.110 2 I HA -0.021 4.135 4.170 -0.023 0.000 0.305 2 I C 0.444 176.579 176.117 0.030 0.000 1.232 2 I CA 0.588 61.912 61.300 0.040 0.000 1.431 2 I CB 0.215 38.246 38.000 0.052 0.000 1.320 2 I HN 0.088 nan 8.210 nan 0.000 0.583 3 V N 6.128 126.065 119.914 0.038 0.000 2.588 3 V HA 0.490 4.597 4.120 -0.023 0.000 0.304 3 V C -0.181 175.941 176.094 0.047 0.000 1.042 3 V CA -0.778 61.546 62.300 0.040 0.000 0.877 3 V CB 1.855 33.703 31.823 0.042 0.000 0.996 3 V HN 0.510 nan 8.190 nan 0.000 0.425 4 M N 3.048 122.678 119.600 0.050 0.000 2.167 4 M HA 0.455 4.921 4.480 -0.023 0.000 0.333 4 M C -0.294 176.052 176.300 0.077 0.000 1.030 4 M CA -0.099 55.233 55.300 0.054 0.000 0.963 4 M CB 1.558 34.175 32.600 0.028 0.000 1.589 4 M HN 0.543 nan 8.290 nan 0.000 0.431 5 S N 3.415 119.166 115.700 0.085 0.000 2.429 5 S HA 0.491 4.947 4.470 -0.023 0.000 0.302 5 S C -0.278 174.396 174.600 0.123 0.000 1.115 5 S CA -0.557 57.701 58.200 0.097 0.000 1.095 5 S CB 1.130 64.381 63.200 0.085 0.000 0.987 5 S HN 0.544 nan 8.310 nan 0.000 0.474 6 Q N 1.456 121.335 119.800 0.131 0.000 2.345 6 Q HA 0.695 5.021 4.340 -0.023 0.000 0.268 6 Q C -0.829 175.255 176.000 0.140 0.000 1.054 6 Q CA -0.639 55.263 55.803 0.165 0.000 0.835 6 Q CB 2.142 31.001 28.738 0.201 0.000 1.339 6 Q HN 0.557 nan 8.270 nan 0.000 0.447 7 S N 1.470 117.261 115.700 0.152 0.000 2.536 7 S HA 0.617 5.073 4.470 -0.023 0.000 0.271 7 S C -2.627 172.027 174.600 0.091 0.000 1.134 7 S CA -1.426 56.839 58.200 0.108 0.000 0.897 7 S CB 1.371 64.625 63.200 0.090 0.000 1.094 7 S HN 0.363 nan 8.310 nan 0.000 0.473 8 P HA 0.332 nan 4.420 nan 0.000 0.318 8 P C 0.463 177.800 177.300 0.062 0.000 1.309 8 P CA -0.273 62.861 63.100 0.057 0.000 0.736 8 P CB 0.425 32.148 31.700 0.039 0.000 1.440 9 S N -1.561 114.168 115.700 0.049 0.000 2.406 9 S HA 0.047 4.504 4.470 -0.023 0.000 0.224 9 S C 0.975 175.601 174.600 0.044 0.000 1.030 9 S CA 0.776 59.004 58.200 0.047 0.000 0.958 9 S CB -0.280 62.943 63.200 0.037 0.000 0.811 9 S HN 0.681 nan 8.310 nan 0.000 0.489 10 S N -0.668 115.056 115.700 0.039 0.000 2.607 10 S HA 0.816 5.272 4.470 -0.023 0.000 0.273 10 S C -1.224 173.399 174.600 0.039 0.000 1.148 10 S CA -0.926 57.300 58.200 0.043 0.000 0.833 10 S CB 1.937 65.161 63.200 0.040 0.000 1.130 10 S HN 0.171 nan 8.310 nan 0.000 0.470 11 L N -0.178 121.072 121.223 0.045 0.000 2.622 11 L HA 0.844 5.170 4.340 -0.023 0.000 0.258 11 L C -1.448 175.453 176.870 0.052 0.000 0.996 11 L CA -0.687 54.173 54.840 0.034 0.000 0.858 11 L CB 2.285 44.349 42.059 0.009 0.000 1.449 11 L HN 1.135 nan 8.230 nan 0.000 0.411 12 A N 1.753 124.602 122.820 0.049 0.000 2.429 12 A HA 0.846 5.152 4.320 -0.023 0.000 0.289 12 A C -1.639 175.979 177.584 0.057 0.000 1.043 12 A CA -0.438 51.647 52.037 0.079 0.000 0.722 12 A CB 1.580 20.655 19.000 0.124 0.000 1.243 12 A HN 0.309 nan 8.150 nan 0.000 0.415 13 V N 1.122 121.063 119.914 0.044 0.000 3.007 13 V HA 0.644 4.751 4.120 -0.023 0.000 0.311 13 V C 0.356 176.454 176.094 0.006 0.000 1.120 13 V CA -0.656 61.651 62.300 0.011 0.000 0.980 13 V CB 2.351 34.160 31.823 -0.023 0.000 1.033 13 V HN 0.890 nan 8.190 nan 0.000 0.429 14 S N 1.477 117.174 115.700 -0.005 0.000 2.687 14 S HA 0.687 5.143 4.470 -0.023 0.000 0.283 14 S C 0.318 174.896 174.600 -0.037 0.000 1.170 14 S CA -0.155 58.034 58.200 -0.019 0.000 1.008 14 S CB 1.561 64.754 63.200 -0.012 0.000 1.026 14 S HN 1.170 nan 8.310 nan 0.000 0.541 15 A N 0.731 123.522 122.820 -0.048 0.000 2.537 15 A HA 0.485 4.792 4.320 -0.023 0.000 0.260 15 A C 1.386 178.943 177.584 -0.046 0.000 1.082 15 A CA 0.529 52.537 52.037 -0.049 0.000 0.765 15 A CB -1.297 17.671 19.000 -0.053 0.000 1.019 15 A HN 1.542 nan 8.150 nan 0.000 0.507 16 G N 1.947 110.716 108.800 -0.053 0.000 2.380 16 G HA2 -0.142 3.805 3.960 -0.023 0.000 0.197 16 G HA3 -0.142 3.805 3.960 -0.023 0.000 0.197 16 G C 0.135 175.001 174.900 -0.057 0.000 1.001 16 G CA 0.152 45.222 45.100 -0.051 0.000 0.668 16 G HN 0.734 nan 8.290 nan 0.000 0.483 17 E N 0.601 120.765 120.200 -0.059 0.000 2.342 17 E HA 0.479 4.815 4.350 -0.023 0.000 0.257 17 E C 0.070 176.619 176.600 -0.084 0.000 1.150 17 E CA -0.478 55.886 56.400 -0.061 0.000 0.926 17 E CB 1.081 30.753 29.700 -0.047 0.000 1.074 17 E HN 0.316 nan 8.360 nan 0.000 0.449 18 K N 0.742 121.093 120.400 -0.082 0.000 2.130 18 K HA 0.394 4.700 4.320 -0.023 0.000 0.268 18 K C -1.262 175.269 176.600 -0.115 0.000 0.983 18 K CA -0.468 55.754 56.287 -0.107 0.000 0.893 18 K CB 0.995 33.439 32.500 -0.093 0.000 1.066 18 K HN 0.192 nan 8.250 nan 0.000 0.450 19 V N 1.950 121.771 119.914 -0.155 0.000 2.876 19 V HA 0.411 4.518 4.120 -0.023 0.000 0.312 19 V C -0.692 175.301 176.094 -0.169 0.000 1.085 19 V CA -0.979 61.232 62.300 -0.147 0.000 0.945 19 V CB 2.107 33.832 31.823 -0.165 0.000 1.017 19 V HN 0.911 nan 8.190 nan 0.000 0.428 20 T N 4.407 118.884 114.554 -0.128 0.000 2.807 20 T HA 0.742 5.078 4.350 -0.023 0.000 0.279 20 T C -0.452 174.187 174.700 -0.102 0.000 0.993 20 T CA -0.308 61.721 62.100 -0.118 0.000 0.970 20 T CB 1.370 70.195 68.868 -0.071 0.000 0.950 20 T HN 0.532 nan 8.240 nan 0.000 0.441 21 M N 2.101 121.627 119.600 -0.122 0.000 2.662 21 M HA 0.601 5.068 4.480 -0.023 0.000 0.310 21 M C -0.493 175.846 176.300 0.065 0.000 1.204 21 M CA -0.621 54.655 55.300 -0.039 0.000 0.891 21 M CB 2.376 34.910 32.600 -0.109 0.000 1.732 21 M HN 0.708 nan 8.290 nan 0.000 0.467 22 S N 0.027 115.835 115.700 0.180 0.000 2.599 22 S HA 0.792 5.248 4.470 -0.023 0.000 0.294 22 S C -1.383 173.455 174.600 0.397 0.000 1.094 22 S CA -0.925 57.449 58.200 0.290 0.000 0.931 22 S CB 1.984 65.291 63.200 0.178 0.000 1.093 22 S HN 0.864 nan 8.310 nan 0.000 0.488 23 c N 1.344 120.204 118.600 0.433 0.000 2.535 23 c HA 0.834 5.391 4.570 -0.023 0.000 0.319 23 c C -1.784 172.500 174.090 0.323 0.000 1.171 23 c CA -0.471 56.052 56.329 0.323 0.000 1.394 23 c CB 0.854 43.436 42.510 0.120 0.000 1.990 23 c HN 0.968 nan 8.230 nan 0.000 0.466 24 K N 3.339 123.868 120.400 0.216 0.000 2.578 24 K HA 0.471 4.778 4.320 -0.023 0.000 0.250 24 K C -0.261 176.433 176.600 0.157 0.000 0.955 24 K CA -0.077 56.327 56.287 0.195 0.000 0.825 24 K CB 1.906 34.480 32.500 0.124 0.000 1.151 24 K HN 0.808 nan 8.250 nan 0.000 0.432 25 S N 0.070 115.890 115.700 0.199 0.000 2.592 25 S HA 0.107 4.564 4.470 -0.023 0.000 0.271 25 S C 1.140 175.793 174.600 0.088 0.000 1.326 25 S CA -0.183 58.093 58.200 0.127 0.000 1.024 25 S CB 1.400 64.686 63.200 0.143 0.000 0.921 25 S HN 0.584 nan 8.310 nan 0.000 0.527 26 S N 2.157 117.896 115.700 0.066 0.000 2.461 26 S HA -0.031 4.426 4.470 -0.023 0.000 0.228 26 S C 1.289 175.917 174.600 0.047 0.000 1.005 26 S CA 0.355 58.585 58.200 0.051 0.000 0.942 26 S CB -0.725 62.504 63.200 0.047 0.000 0.776 26 S HN 0.916 nan 8.310 nan 0.000 0.514 27 R N -0.463 120.039 120.500 0.003 0.000 1.242 27 R HA -0.207 4.119 4.340 -0.023 0.000 0.031 27 R C 1.769 178.074 176.300 0.008 0.000 0.958 27 R CA 2.403 58.514 56.100 0.019 0.000 1.982 27 R CB -2.820 27.510 30.300 0.050 0.000 0.179 27 R HN 0.635 nan 8.270 nan 0.000 0.729 28 T N -0.076 114.480 114.554 0.005 0.000 3.009 28 T HA 0.025 4.361 4.350 -0.023 0.000 0.258 28 T C 0.934 175.563 174.700 -0.118 0.000 1.063 28 T CA 0.802 62.874 62.100 -0.046 0.000 1.139 28 T CB -0.057 68.797 68.868 -0.025 0.000 0.890 28 T HN 0.623 nan 8.240 nan 0.000 0.471 29 R N 0.887 121.322 120.500 -0.109 0.000 3.532 29 R HA -0.142 4.184 4.340 -0.023 0.000 0.284 29 R C -1.273 174.924 176.300 -0.173 0.000 1.140 29 R CA 0.641 56.670 56.100 -0.118 0.000 0.768 29 R CB -2.158 28.092 30.300 -0.084 0.000 1.252 29 R HN 0.201 nan 8.270 nan 0.000 0.454 30 K N 1.703 121.964 120.400 -0.232 0.000 2.323 30 K HA 0.300 4.606 4.320 -0.023 0.000 0.259 30 K C -0.585 175.936 176.600 -0.132 0.000 0.947 30 K CA -0.956 55.145 56.287 -0.310 0.000 0.819 30 K CB 1.484 33.546 32.500 -0.730 0.000 1.109 30 K HN 0.312 nan 8.250 nan 0.000 0.429 31 N N 1.568 120.267 118.700 -0.001 0.000 2.483 31 N HA 0.027 4.754 4.740 -0.023 0.000 0.264 31 N C -0.493 175.265 175.510 0.413 0.000 1.197 31 N CA 0.231 53.359 53.050 0.130 0.000 0.927 31 N CB 0.383 39.019 38.487 0.248 0.000 1.065 31 N HN 0.432 nan 8.380 nan 0.000 0.461 32 Y N 2.317 122.684 120.300 0.111 0.000 2.850 32 Y HA 0.292 4.828 4.550 -0.022 0.000 0.360 32 Y C -0.481 175.434 175.900 0.025 0.000 1.174 32 Y CA -0.931 57.285 58.100 0.193 0.000 1.373 32 Y CB 0.381 38.999 38.460 0.263 0.000 1.487 32 Y HN 0.340 nan 8.280 nan 0.000 0.553 33 L N 2.021 123.279 121.223 0.060 0.000 2.381 33 L HA 0.869 5.195 4.340 -0.023 0.000 0.274 33 L C -1.054 175.722 176.870 -0.157 0.000 0.988 33 L CA -0.569 54.117 54.840 -0.256 0.000 0.824 33 L CB 1.502 43.058 42.059 -0.837 0.000 1.263 33 L HN 0.236 nan 8.230 nan 0.000 0.410 34 A N 3.872 126.599 122.820 -0.155 0.000 2.414 34 A HA 0.770 5.077 4.320 -0.023 0.000 0.306 34 A C -2.008 175.485 177.584 -0.152 0.000 1.054 34 A CA -0.465 51.522 52.037 -0.084 0.000 0.724 34 A CB 0.712 19.688 19.000 -0.039 0.000 1.267 34 A HN 0.689 nan 8.150 nan 0.000 0.418 35 W N 0.700 121.954 121.300 -0.077 0.000 2.469 35 W HA 0.652 5.298 4.660 -0.023 0.000 0.320 35 W C -0.858 175.602 176.519 -0.097 0.000 1.086 35 W CA 0.187 57.563 57.345 0.051 0.000 1.211 35 W CB 0.925 30.459 29.460 0.123 0.000 1.298 35 W HN 0.577 nan 8.180 nan 0.000 0.525 36 Y N 1.222 121.775 120.300 0.422 0.000 2.462 36 Y HA 0.299 4.835 4.550 -0.022 0.000 0.346 36 Y C 0.077 176.115 175.900 0.229 0.000 0.976 36 Y CA -1.366 56.897 58.100 0.273 0.000 1.044 36 Y CB 2.078 40.679 38.460 0.234 0.000 1.230 36 Y HN 0.357 nan 8.280 nan 0.000 0.455 37 Q N 3.198 123.103 119.800 0.174 0.000 2.245 37 Q HA 0.484 4.811 4.340 -0.023 0.000 0.256 37 Q C -1.356 174.620 176.000 -0.040 0.000 0.942 37 Q CA -0.746 54.960 55.803 -0.161 0.000 0.896 37 Q CB 1.841 30.427 28.738 -0.253 0.000 1.272 37 Q HN 0.775 nan 8.270 nan 0.000 0.442 38 Q N 2.817 122.561 119.800 -0.093 0.000 2.309 38 Q HA 0.427 4.753 4.340 -0.023 0.000 0.273 38 Q C -1.760 174.205 176.000 -0.059 0.000 1.040 38 Q CA -0.701 55.095 55.803 -0.012 0.000 0.834 38 Q CB 1.854 30.652 28.738 0.100 0.000 1.345 38 Q HN 0.621 nan 8.270 nan 0.000 0.414 39 K N 3.042 123.419 120.400 -0.037 0.000 2.281 39 K HA 0.569 4.875 4.320 -0.023 0.000 0.242 39 K C -2.617 173.979 176.600 -0.008 0.000 0.971 39 K CA -2.192 54.078 56.287 -0.029 0.000 0.834 39 K CB 1.576 34.060 32.500 -0.026 0.000 1.181 39 K HN 0.446 nan 8.250 nan 0.000 0.435 40 P HA -0.097 nan 4.420 nan 0.000 0.261 40 P C 0.557 177.858 177.300 0.003 0.000 1.173 40 P CA 1.213 64.318 63.100 0.008 0.000 0.760 40 P CB 0.306 32.014 31.700 0.014 0.000 0.783 41 G N 1.676 110.479 108.800 0.004 0.000 2.217 41 G HA2 -0.226 3.721 3.960 -0.023 0.000 0.246 41 G HA3 -0.226 3.721 3.960 -0.023 0.000 0.246 41 G C 0.068 174.962 174.900 -0.009 0.000 0.990 41 G CA -0.189 44.910 45.100 -0.001 0.000 0.627 41 G HN 0.583 nan 8.290 nan 0.000 0.522 42 Q N 0.185 119.978 119.800 -0.011 0.000 2.306 42 Q HA 0.641 4.967 4.340 -0.023 0.000 0.269 42 Q C 0.381 176.366 176.000 -0.025 0.000 1.053 42 Q CA -0.134 55.659 55.803 -0.017 0.000 0.879 42 Q CB 1.706 30.435 28.738 -0.015 0.000 1.344 42 Q HN 0.568 nan 8.270 nan 0.000 0.464 43 S N 0.638 116.321 115.700 -0.028 0.000 2.565 43 S HA 0.399 4.856 4.470 -0.023 0.000 0.276 43 S C -2.333 172.250 174.600 -0.030 0.000 1.326 43 S CA -1.053 57.122 58.200 -0.042 0.000 1.045 43 S CB 0.435 63.613 63.200 -0.037 0.000 0.918 43 S HN 0.240 nan 8.310 nan 0.000 0.505 44 P HA 0.349 nan 4.420 nan 0.000 0.274 44 P C -1.017 176.339 177.300 0.094 0.000 1.260 44 P CA -0.551 62.558 63.100 0.015 0.000 0.793 44 P CB 0.347 32.004 31.700 -0.072 0.000 1.048 45 K N 0.056 120.566 120.400 0.184 0.000 2.535 45 K HA 0.421 4.727 4.320 -0.023 0.000 0.251 45 K C -1.351 175.345 176.600 0.160 0.000 0.942 45 K CA -0.909 55.474 56.287 0.160 0.000 0.798 45 K CB 1.957 34.481 32.500 0.040 0.000 1.267 45 K HN 0.196 nan 8.250 nan 0.000 0.434 46 V N 6.038 125.996 119.914 0.073 0.000 2.811 46 V HA 0.181 4.288 4.120 -0.023 0.000 0.302 46 V C 0.409 176.410 176.094 -0.154 0.000 1.063 46 V CA 0.295 62.441 62.300 -0.257 0.000 1.088 46 V CB 0.784 32.417 31.823 -0.316 0.000 0.982 46 V HN 0.889 nan 8.190 nan 0.000 0.485 47 L N 5.550 126.682 121.223 -0.152 0.000 2.586 47 L HA 0.442 4.769 4.340 -0.023 0.000 0.204 47 L C -0.104 176.746 176.870 -0.033 0.000 1.053 47 L CA 0.069 54.831 54.840 -0.130 0.000 0.856 47 L CB 0.278 42.241 42.059 -0.159 0.000 1.192 47 L HN 0.402 nan 8.230 nan 0.000 0.484 48 I N -0.487 120.108 120.570 0.042 0.000 2.769 48 I HA 0.382 4.538 4.170 -0.023 0.000 0.298 48 I C -1.219 174.974 176.117 0.127 0.000 1.128 48 I CA -0.675 60.676 61.300 0.085 0.000 1.031 48 I CB 1.992 40.118 38.000 0.211 0.000 1.235 48 I HN 0.046 nan 8.210 nan 0.000 0.423 49 Y N 0.524 120.820 120.300 -0.007 0.000 2.655 49 Y HA 0.591 5.127 4.550 -0.023 0.000 0.336 49 Y C -0.796 175.186 175.900 0.136 0.000 1.154 49 Y CA -1.321 56.754 58.100 -0.040 0.000 1.055 49 Y CB 0.675 38.993 38.460 -0.235 0.000 1.295 49 Y HN 0.590 nan 8.280 nan 0.000 0.465 50 W N 1.112 122.503 121.300 0.151 0.000 3.904 50 W HA -0.301 4.346 4.660 -0.022 0.000 0.312 50 W C 1.324 177.884 176.519 0.069 0.000 1.159 50 W CA 2.798 60.203 57.345 0.099 0.000 0.704 50 W CB -1.929 27.568 29.460 0.062 0.000 2.209 50 W HN 1.731 nan 8.180 nan 0.000 1.468 51 A N -2.289 120.680 122.820 0.249 0.000 4.414 51 A HA -0.390 3.916 4.320 -0.023 0.000 0.259 51 A C 1.671 179.407 177.584 0.253 0.000 0.774 51 A CA 3.812 56.005 52.037 0.261 0.000 1.184 51 A CB -1.941 17.270 19.000 0.352 0.000 1.070 51 A HN 1.437 nan 8.150 nan 0.000 0.747 52 S N -3.090 112.711 115.700 0.168 0.000 2.787 52 S HA 0.412 4.869 4.470 -0.023 0.000 0.255 52 S C 0.250 174.842 174.600 -0.012 0.000 1.051 52 S CA 0.792 59.050 58.200 0.096 0.000 1.124 52 S CB 0.214 63.474 63.200 0.100 0.000 1.104 52 S HN 0.743 nan 8.310 nan 0.000 0.623 53 T N 3.640 118.107 114.554 -0.145 0.000 2.733 53 T HA 0.396 4.732 4.350 -0.023 0.000 0.294 53 T C -0.184 174.271 174.700 -0.409 0.000 0.956 53 T CA -0.393 61.500 62.100 -0.344 0.000 0.987 53 T CB 0.869 69.335 68.868 -0.669 0.000 0.920 53 T HN 0.422 nan 8.240 nan 0.000 0.470 54 R N 2.790 123.175 120.500 -0.192 0.000 2.438 54 R HA 0.203 4.530 4.340 -0.023 0.000 0.287 54 R C 0.193 176.470 176.300 -0.039 0.000 1.077 54 R CA -0.524 55.521 56.100 -0.091 0.000 1.034 54 R CB 0.515 30.804 30.300 -0.018 0.000 0.993 54 R HN 0.433 nan 8.270 nan 0.000 0.459 55 E N 2.482 122.713 120.200 0.051 0.000 2.373 55 E HA 0.012 4.348 4.350 -0.023 0.000 0.267 55 E C -0.713 175.914 176.600 0.045 0.000 1.032 55 E CA 0.096 56.578 56.400 0.137 0.000 0.889 55 E CB 0.840 30.603 29.700 0.104 0.000 0.984 55 E HN 0.620 nan 8.360 nan 0.000 0.425 56 S N 2.923 118.651 115.700 0.047 0.000 2.558 56 S HA 0.314 4.771 4.470 -0.023 0.000 0.291 56 S C 1.191 175.794 174.600 0.005 0.000 1.306 56 S CA 0.189 58.402 58.200 0.022 0.000 1.056 56 S CB 0.432 63.644 63.200 0.020 0.000 0.836 56 S HN 1.299 nan 8.310 nan 0.000 0.504 57 G N 1.279 110.082 108.800 0.004 0.000 2.199 57 G HA2 -0.232 3.714 3.960 -0.023 0.000 0.254 57 G HA3 -0.232 3.714 3.960 -0.023 0.000 0.254 57 G C 0.050 174.943 174.900 -0.010 0.000 0.982 57 G CA -0.046 45.053 45.100 -0.002 0.000 0.632 57 G HN 1.302 nan 8.290 nan 0.000 0.529 58 V N 2.419 122.320 119.914 -0.023 0.000 2.461 58 V HA 0.426 4.532 4.120 -0.023 0.000 0.275 58 V C -1.481 174.626 176.094 0.022 0.000 1.047 58 V CA -1.388 60.873 62.300 -0.064 0.000 0.955 58 V CB 1.341 33.082 31.823 -0.137 0.000 0.988 58 V HN 0.103 nan 8.190 nan 0.000 0.471 59 P HA 0.036 nan 4.420 nan 0.000 0.263 59 P C 0.286 177.720 177.300 0.224 0.000 1.195 59 P CA -0.011 63.202 63.100 0.189 0.000 0.762 59 P CB 0.356 32.212 31.700 0.260 0.000 0.799 60 D N 3.822 124.296 120.400 0.123 0.000 2.392 60 D HA -0.173 4.454 4.640 -0.023 0.000 0.228 60 D C 1.120 177.467 176.300 0.077 0.000 1.003 60 D CA 0.604 54.660 54.000 0.093 0.000 0.917 60 D CB -0.431 40.399 40.800 0.049 0.000 0.890 60 D HN 0.467 nan 8.370 nan 0.000 0.532 61 R N -0.813 119.736 120.500 0.082 0.000 2.323 61 R HA 0.102 4.428 4.340 -0.023 0.000 0.198 61 R C -0.307 175.908 176.300 -0.142 0.000 0.988 61 R CA 0.037 56.113 56.100 -0.039 0.000 1.041 61 R CB -0.484 29.759 30.300 -0.094 0.000 0.926 61 R HN 0.015 nan 8.270 nan 0.000 0.476 62 F N 0.760 120.683 119.950 -0.045 0.000 2.443 62 F HA 0.439 4.952 4.527 -0.023 0.000 0.335 62 F C 0.060 175.816 175.800 -0.074 0.000 1.104 62 F CA -0.431 57.525 58.000 -0.074 0.000 1.013 62 F CB 2.326 41.298 39.000 -0.047 0.000 1.136 62 F HN -0.191 nan 8.300 nan 0.000 0.470 63 T N 1.541 116.126 114.554 0.051 0.000 2.993 63 T HA 0.638 4.975 4.350 -0.023 0.000 0.312 63 T C -0.376 174.303 174.700 -0.035 0.000 1.115 63 T CA -0.977 61.131 62.100 0.014 0.000 1.027 63 T CB 1.762 70.620 68.868 -0.016 0.000 1.116 63 T HN 0.837 nan 8.240 nan 0.000 0.464 64 G N 1.598 110.398 108.800 -0.001 0.000 2.448 64 G HA2 0.774 4.721 3.960 -0.023 0.000 0.324 64 G HA3 0.774 4.721 3.960 -0.023 0.000 0.324 64 G C -1.066 173.909 174.900 0.126 0.000 1.203 64 G CA -0.636 44.475 45.100 0.019 0.000 0.954 64 G HN 0.606 nan 8.290 nan 0.000 0.480 65 R N -0.508 120.098 120.500 0.177 0.000 2.888 65 R HA 0.799 5.125 4.340 -0.023 0.000 0.266 65 R C -0.279 176.209 176.300 0.314 0.000 1.020 65 R CA -0.093 56.109 56.100 0.171 0.000 0.963 65 R CB 2.505 32.855 30.300 0.083 0.000 1.197 65 R HN 1.146 nan 8.270 nan 0.000 0.481 66 G N -0.067 108.859 108.800 0.211 0.000 2.345 66 G HA2 0.284 4.231 3.960 -0.023 0.000 0.310 66 G HA3 0.284 4.231 3.960 -0.023 0.000 0.310 66 G C -1.661 173.145 174.900 -0.156 0.000 1.476 66 G CA -0.497 44.611 45.100 0.012 0.000 0.978 66 G HN 0.511 nan 8.290 nan 0.000 0.656 67 S N -1.299 114.045 115.700 -0.592 0.000 2.558 67 S HA 0.706 5.163 4.470 -0.023 0.000 0.277 67 S C 1.021 175.352 174.600 -0.449 0.000 1.143 67 S CA 1.245 59.248 58.200 -0.328 0.000 0.865 67 S CB 1.026 64.148 63.200 -0.129 0.000 1.102 67 S HN 2.847 nan 8.310 nan 0.000 0.454 68 G N 2.720 111.393 108.800 -0.211 0.000 4.862 68 G HA2 -0.384 3.562 3.960 -0.023 0.000 0.344 68 G HA3 -0.384 3.562 3.960 -0.023 0.000 0.344 68 G C 0.811 175.628 174.900 -0.140 0.000 1.365 68 G CA 2.140 47.139 45.100 -0.169 0.000 1.066 68 G HN 1.852 nan 8.290 nan 0.000 0.808 69 T N -2.971 111.405 114.554 -0.297 0.000 3.131 69 T HA 0.374 4.710 4.350 -0.023 0.000 0.283 69 T C -0.168 174.448 174.700 -0.141 0.000 0.906 69 T CA 0.666 62.745 62.100 -0.035 0.000 0.882 69 T CB 0.897 69.758 68.868 -0.012 0.000 1.208 69 T HN 0.451 nan 8.240 nan 0.000 0.561 70 D N 1.439 121.514 120.400 -0.542 0.000 2.303 70 D HA 0.553 5.179 4.640 -0.023 0.000 0.236 70 D C -1.170 174.723 176.300 -0.678 0.000 1.068 70 D CA -0.168 53.607 54.000 -0.375 0.000 0.830 70 D CB 1.311 41.995 40.800 -0.193 0.000 1.109 70 D HN 0.255 nan 8.370 nan 0.000 0.496 71 F N 0.238 120.268 119.950 0.133 0.000 2.577 71 F HA 0.434 4.948 4.527 -0.022 0.000 0.318 71 F C 0.789 176.779 175.800 0.316 0.000 1.065 71 F CA -0.886 57.249 58.000 0.226 0.000 0.929 71 F CB 2.110 41.274 39.000 0.273 0.000 1.237 71 F HN 0.019 nan 8.300 nan 0.000 0.468 72 T N 0.169 115.027 114.554 0.508 0.000 2.900 72 T HA 0.718 5.055 4.350 -0.023 0.000 0.295 72 T C -1.621 173.046 174.700 -0.056 0.000 1.044 72 T CA -0.779 61.481 62.100 0.267 0.000 0.995 72 T CB 1.900 70.830 68.868 0.104 0.000 1.072 72 T HN 0.551 nan 8.240 nan 0.000 0.473 73 L N 1.989 122.929 121.223 -0.472 0.000 2.313 73 L HA 0.731 5.058 4.340 -0.023 0.000 0.283 73 L C -0.458 176.177 176.870 -0.393 0.000 1.013 73 L CA 0.036 54.432 54.840 -0.740 0.000 0.816 73 L CB 1.771 42.932 42.059 -1.497 0.000 1.236 73 L HN 0.971 nan 8.230 nan 0.000 0.419 74 T N 6.247 120.637 114.554 -0.274 0.000 2.855 74 T HA 0.628 4.964 4.350 -0.023 0.000 0.281 74 T C -0.230 174.283 174.700 -0.312 0.000 1.007 74 T CA -0.140 61.814 62.100 -0.244 0.000 1.009 74 T CB 1.067 69.840 68.868 -0.158 0.000 0.983 74 T HN 0.446 nan 8.240 nan 0.000 0.455 75 I N 2.775 123.122 120.570 -0.372 0.000 2.428 75 I HA 0.200 4.357 4.170 -0.023 0.000 0.279 75 I C 1.157 177.069 176.117 -0.341 0.000 1.040 75 I CA -0.610 60.379 61.300 -0.517 0.000 1.171 75 I CB 1.336 38.910 38.000 -0.710 0.000 1.312 75 I HN 0.678 nan 8.210 nan 0.000 0.470 76 S N 2.024 117.562 115.700 -0.269 0.000 2.603 76 S HA -0.026 4.430 4.470 -0.023 0.000 0.229 76 S C 0.924 175.441 174.600 -0.138 0.000 0.972 76 S CA 0.156 58.254 58.200 -0.171 0.000 0.935 76 S CB -0.072 63.053 63.200 -0.125 0.000 0.769 76 S HN 0.665 nan 8.310 nan 0.000 0.536 77 S N 0.361 115.964 115.700 -0.161 0.000 2.640 77 S HA 0.180 4.637 4.470 -0.023 0.000 0.163 77 S C -0.274 174.254 174.600 -0.122 0.000 0.936 77 S CA -0.511 57.619 58.200 -0.117 0.000 1.081 77 S CB -0.227 62.923 63.200 -0.084 0.000 1.720 77 S HN 0.300 nan 8.310 nan 0.000 0.488 78 V N 2.248 122.076 119.914 -0.144 0.000 2.953 78 V HA 0.293 4.399 4.120 -0.023 0.000 0.304 78 V C -0.068 175.981 176.094 -0.075 0.000 1.138 78 V CA 1.503 63.725 62.300 -0.130 0.000 1.266 78 V CB 1.278 33.027 31.823 -0.123 0.000 0.923 78 V HN 0.876 nan 8.190 nan 0.000 0.505 79 Q N 2.919 122.690 119.800 -0.048 0.000 2.534 79 Q HA 0.646 4.973 4.340 -0.023 0.000 0.290 79 Q C 0.648 176.645 176.000 -0.005 0.000 0.991 79 Q CA -0.061 55.725 55.803 -0.028 0.000 0.783 79 Q CB 1.825 30.552 28.738 -0.018 0.000 1.470 79 Q HN 0.858 nan 8.270 nan 0.000 0.406 80 A N 0.926 123.737 122.820 -0.016 0.000 1.985 80 A HA -0.325 3.982 4.320 -0.023 0.000 0.223 80 A C 1.448 179.040 177.584 0.013 0.000 1.189 80 A CA 2.582 54.609 52.037 -0.016 0.000 0.658 80 A CB -0.769 18.210 19.000 -0.035 0.000 0.820 80 A HN 0.797 nan 8.150 nan 0.000 0.464 81 E N -0.819 119.399 120.200 0.031 0.000 2.418 81 E HA -0.126 4.210 4.350 -0.023 0.000 0.197 81 E C 0.437 177.099 176.600 0.103 0.000 1.026 81 E CA 0.909 57.340 56.400 0.051 0.000 0.862 81 E CB -0.244 29.488 29.700 0.054 0.000 0.799 81 E HN 0.502 nan 8.360 nan 0.000 0.518 82 D N 1.086 121.569 120.400 0.138 0.000 2.363 82 D HA -0.040 4.586 4.640 -0.023 0.000 0.220 82 D C 0.010 176.465 176.300 0.260 0.000 0.994 82 D CA 0.454 54.602 54.000 0.248 0.000 0.890 82 D CB -0.013 40.902 40.800 0.192 0.000 0.906 82 D HN 0.307 nan 8.370 nan 0.000 0.530 83 Q N 0.251 120.136 119.800 0.140 0.000 2.271 83 Q HA 0.415 4.741 4.340 -0.023 0.000 0.273 83 Q C -0.165 175.901 176.000 0.111 0.000 1.051 83 Q CA 0.029 55.906 55.803 0.124 0.000 0.901 83 Q CB 0.962 29.726 28.738 0.043 0.000 1.174 83 Q HN 0.159 nan 8.270 nan 0.000 0.385 84 A N 2.043 124.949 122.820 0.144 0.000 2.462 84 A HA 0.471 4.778 4.320 -0.023 0.000 0.299 84 A C -1.671 175.910 177.584 -0.005 0.000 1.047 84 A CA -0.698 51.338 52.037 -0.002 0.000 0.581 84 A CB 0.597 19.475 19.000 -0.205 0.000 1.466 84 A HN 0.361 nan 8.150 nan 0.000 0.616 85 V N 0.745 120.577 119.914 -0.135 0.000 2.427 85 V HA 0.535 4.641 4.120 -0.023 0.000 0.286 85 V C -1.357 174.535 176.094 -0.336 0.000 1.034 85 V CA -0.159 62.042 62.300 -0.165 0.000 0.893 85 V CB 0.945 32.623 31.823 -0.241 0.000 0.982 85 V HN 0.622 nan 8.190 nan 0.000 0.452 86 Y N 4.188 124.430 120.300 -0.097 0.000 2.331 86 Y HA 0.592 5.129 4.550 -0.022 0.000 0.338 86 Y C -0.438 175.502 175.900 0.067 0.000 0.976 86 Y CA -0.583 57.566 58.100 0.081 0.000 1.137 86 Y CB 1.114 39.682 38.460 0.181 0.000 1.172 86 Y HN 0.509 nan 8.280 nan 0.000 0.478 87 Y N 2.058 122.624 120.300 0.444 0.000 2.377 87 Y HA 0.512 5.048 4.550 -0.023 0.000 0.339 87 Y C 0.143 176.224 175.900 0.301 0.000 1.011 87 Y CA -1.479 56.819 58.100 0.329 0.000 1.093 87 Y CB 1.361 39.971 38.460 0.249 0.000 1.201 87 Y HN 0.743 nan 8.280 nan 0.000 0.455 88 c N 2.697 121.410 118.600 0.188 0.000 2.366 88 c HA 0.847 5.404 4.570 -0.023 0.000 0.345 88 c C -0.597 173.474 174.090 -0.032 0.000 1.209 88 c CA -1.090 55.039 56.329 -0.332 0.000 2.050 88 c CB 0.793 42.695 42.510 -1.015 0.000 2.359 88 c HN 0.913 nan 8.230 nan 0.000 0.527 89 K N 2.303 122.637 120.400 -0.110 0.000 2.513 89 K HA 0.485 4.791 4.320 -0.023 0.000 0.251 89 K C -1.267 175.205 176.600 -0.213 0.000 0.939 89 K CA -0.054 56.109 56.287 -0.206 0.000 0.793 89 K CB 1.902 34.281 32.500 -0.201 0.000 1.241 89 K HN 0.973 nan 8.250 nan 0.000 0.431 90 Q N 1.540 121.207 119.800 -0.222 0.000 2.312 90 Q HA 0.659 4.986 4.340 -0.023 0.000 0.263 90 Q C -0.783 175.184 176.000 -0.056 0.000 0.995 90 Q CA -0.634 55.110 55.803 -0.098 0.000 0.853 90 Q CB 2.106 30.813 28.738 -0.053 0.000 1.300 90 Q HN 0.511 nan 8.270 nan 0.000 0.448 91 A N 1.950 124.817 122.820 0.077 0.000 2.605 91 A HA 0.176 4.482 4.320 -0.023 0.000 0.292 91 A C 0.112 177.869 177.584 0.288 0.000 1.055 91 A CA -0.396 51.698 52.037 0.094 0.000 0.969 91 A CB -0.330 18.683 19.000 0.021 0.000 1.236 91 A HN 0.780 nan 8.150 nan 0.000 0.534 92 Y N 1.031 121.423 120.300 0.153 0.000 2.070 92 Y HA 0.035 4.571 4.550 -0.023 0.000 0.280 92 Y C 0.307 176.258 175.900 0.084 0.000 1.148 92 Y CA 1.597 59.774 58.100 0.128 0.000 1.125 92 Y CB 0.016 38.493 38.460 0.028 0.000 0.975 92 Y HN 0.303 nan 8.280 nan 0.000 0.492 93 I N 1.125 121.713 120.570 0.031 0.000 2.619 93 I HA 0.325 4.481 4.170 -0.023 0.000 0.292 93 I C -2.551 173.558 176.117 -0.014 0.000 1.100 93 I CA -2.376 58.884 61.300 -0.067 0.000 1.043 93 I CB 2.213 40.161 38.000 -0.087 0.000 1.239 93 I HN -0.140 nan 8.210 nan 0.000 0.420 94 P HA 0.171 nan 4.420 nan 0.000 0.269 94 P C -2.531 174.756 177.300 -0.022 0.000 1.215 94 P CA -1.041 62.042 63.100 -0.028 0.000 0.780 94 P CB -0.355 31.327 31.700 -0.031 0.000 0.898 95 P HA 0.183 nan 4.420 nan 0.000 0.274 95 P C -0.547 176.720 177.300 -0.055 0.000 1.237 95 P CA -0.323 62.757 63.100 -0.033 0.000 0.793 95 P CB 0.528 32.214 31.700 -0.024 0.000 0.977 96 L N 1.987 123.156 121.223 -0.091 0.000 2.426 96 L HA 0.338 4.664 4.340 -0.023 0.000 0.271 96 L C 1.102 177.828 176.870 -0.241 0.000 1.169 96 L CA 1.082 55.815 54.840 -0.179 0.000 0.836 96 L CB 0.036 41.949 42.059 -0.243 0.000 1.112 96 L HN 0.574 nan 8.230 nan 0.000 0.465 97 T N -0.446 113.932 114.554 -0.293 0.000 2.912 97 T HA 0.645 4.982 4.350 -0.023 0.000 0.299 97 T C -0.400 174.098 174.700 -0.336 0.000 1.052 97 T CA -0.700 61.245 62.100 -0.257 0.000 0.996 97 T CB 0.848 69.670 68.868 -0.076 0.000 1.070 97 T HN 0.058 nan 8.240 nan 0.000 0.465 98 F N 0.816 120.732 119.950 -0.056 0.000 2.380 98 F HA 0.659 5.173 4.527 -0.021 0.000 0.321 98 F C 1.544 177.351 175.800 0.011 0.000 1.103 98 F CA -0.278 57.691 58.000 -0.051 0.000 1.067 98 F CB 0.836 39.747 39.000 -0.149 0.000 1.265 98 F HN 0.960 nan 8.300 nan 0.000 0.517 99 G N -0.141 108.807 108.800 0.246 0.000 2.616 99 G HA2 0.402 4.348 3.960 -0.023 0.000 0.268 99 G HA3 0.402 4.348 3.960 -0.023 0.000 0.268 99 G C 0.536 175.639 174.900 0.338 0.000 1.213 99 G CA -0.091 45.148 45.100 0.233 0.000 0.926 99 G HN 0.853 nan 8.290 nan 0.000 0.523 100 A N -0.755 122.221 122.820 0.260 0.000 1.930 100 A HA 0.561 4.867 4.320 -0.023 0.000 0.215 100 A C 1.386 179.150 177.584 0.299 0.000 1.176 100 A CA 1.684 53.873 52.037 0.254 0.000 0.632 100 A CB -0.536 18.551 19.000 0.146 0.000 0.819 100 A HN 2.394 nan 8.150 nan 0.000 0.445 101 G N -3.237 105.655 108.800 0.154 0.000 2.316 101 G HA2 0.364 4.310 3.960 -0.023 0.000 0.468 101 G HA3 0.364 4.310 3.960 -0.023 0.000 0.468 101 G C -0.817 174.077 174.900 -0.011 0.000 1.523 101 G CA -0.208 44.823 45.100 -0.114 0.000 0.972 101 G HN 0.398 nan 8.290 nan 0.000 0.667 102 T N 1.509 116.056 114.554 -0.012 0.000 2.934 102 T HA 0.396 4.732 4.350 -0.023 0.000 0.328 102 T C 0.271 175.024 174.700 0.089 0.000 1.068 102 T CA -0.528 61.618 62.100 0.078 0.000 1.018 102 T CB 1.026 69.975 68.868 0.134 0.000 1.009 102 T HN 0.664 nan 8.240 nan 0.000 0.471 103 K N 3.463 123.899 120.400 0.060 0.000 2.451 103 K HA 0.250 4.557 4.320 -0.023 0.000 0.280 103 K C -0.633 176.038 176.600 0.117 0.000 1.020 103 K CA -0.311 56.027 56.287 0.084 0.000 1.008 103 K CB 0.383 32.921 32.500 0.064 0.000 0.917 103 K HN 0.352 nan 8.250 nan 0.000 0.478 104 L N 5.490 126.811 121.223 0.164 0.000 2.388 104 L HA 0.322 4.649 4.340 -0.023 0.000 0.267 104 L C -1.004 175.948 176.870 0.137 0.000 0.995 104 L CA -0.210 54.715 54.840 0.142 0.000 0.864 104 L CB 1.217 43.365 42.059 0.149 0.000 1.216 104 L HN 0.818 nan 8.230 nan 0.000 0.430 105 E N 4.460 124.733 120.200 0.122 0.000 2.202 105 E HA 0.402 4.739 4.350 -0.023 0.000 0.272 105 E C -0.770 175.906 176.600 0.127 0.000 0.951 105 E CA -0.865 55.627 56.400 0.154 0.000 0.813 105 E CB 3.174 33.016 29.700 0.236 0.000 1.151 105 E HN 0.487 nan 8.360 nan 0.000 0.398 106 L N 2.215 123.500 121.223 0.104 0.000 2.334 106 L HA 0.297 4.624 4.340 -0.023 0.000 0.277 106 L C 0.116 177.041 176.870 0.092 0.000 1.075 106 L CA -0.391 54.478 54.840 0.047 0.000 0.804 106 L CB 1.151 43.194 42.059 -0.027 0.000 1.174 106 L HN 0.348 nan 8.230 nan 0.000 0.438 107 K N 3.363 123.802 120.400 0.066 0.000 2.174 107 K HA 0.439 4.745 4.320 -0.023 0.000 0.275 107 K C -0.653 175.828 176.600 -0.199 0.000 1.015 107 K CA -0.436 55.894 56.287 0.072 0.000 0.933 107 K CB 1.125 33.700 32.500 0.126 0.000 1.025 107 K HN 0.618 nan 8.250 nan 0.000 0.463 108 R N 1.048 121.211 120.500 -0.562 0.000 2.795 108 R HA 0.578 4.905 4.340 -0.023 0.000 0.268 108 R C -1.402 174.702 176.300 -0.327 0.000 1.041 108 R CA -1.025 54.748 56.100 -0.545 0.000 0.927 108 R CB 0.617 30.556 30.300 -0.601 0.000 1.235 108 R HN 0.480 nan 8.270 nan 0.000 0.463 109 A N 1.343 124.088 122.820 -0.124 0.000 2.565 109 A HA 0.146 4.453 4.320 -0.023 0.000 0.237 109 A C -0.649 177.039 177.584 0.174 0.000 1.053 109 A CA 0.204 52.263 52.037 0.036 0.000 0.755 109 A CB -0.444 18.567 19.000 0.019 0.000 0.980 109 A HN 0.685 nan 8.150 nan 0.000 0.506 110 D N 0.228 120.793 120.400 0.276 0.000 2.363 110 D HA 0.543 5.170 4.640 -0.023 0.000 0.240 110 D C 0.131 176.621 176.300 0.315 0.000 1.236 110 D CA 1.445 55.687 54.000 0.404 0.000 0.927 110 D CB 0.623 41.591 40.800 0.280 0.000 1.150 110 D HN 0.951 nan 8.370 nan 0.000 0.458 111 A N 0.002 123.044 122.820 0.369 0.000 2.534 111 A HA 0.602 4.908 4.320 -0.023 0.000 0.300 111 A C -0.674 177.053 177.584 0.238 0.000 1.054 111 A CA -0.555 51.629 52.037 0.246 0.000 0.858 111 A CB 0.429 19.549 19.000 0.199 0.000 1.333 111 A HN 0.620 nan 8.150 nan 0.000 0.391 112 A N 3.451 126.364 122.820 0.155 0.000 2.466 112 A HA 0.655 4.962 4.320 -0.023 0.000 0.238 112 A C -2.159 175.442 177.584 0.028 0.000 1.074 112 A CA -0.689 51.381 52.037 0.055 0.000 0.774 112 A CB -0.664 18.374 19.000 0.065 0.000 1.015 112 A HN 0.562 nan 8.150 nan 0.000 0.498 113 P HA 0.197 nan 4.420 nan 0.000 0.271 113 P C -0.346 177.001 177.300 0.078 0.000 1.244 113 P CA 0.201 63.342 63.100 0.069 0.000 0.793 113 P CB 0.430 32.095 31.700 -0.059 0.000 0.984 114 T N 1.003 115.624 114.554 0.111 0.000 2.912 114 T HA 0.357 4.693 4.350 -0.023 0.000 0.326 114 T C -0.496 174.269 174.700 0.107 0.000 1.080 114 T CA -0.377 61.775 62.100 0.088 0.000 1.000 114 T CB 0.106 69.024 68.868 0.084 0.000 1.008 114 T HN -0.010 nan 8.240 nan 0.000 0.473 115 V N 3.277 123.232 119.914 0.068 0.000 2.481 115 V HA 0.630 4.737 4.120 -0.023 0.000 0.286 115 V C 0.168 176.293 176.094 0.052 0.000 1.042 115 V CA -0.682 61.658 62.300 0.067 0.000 0.928 115 V CB 1.643 33.466 31.823 -0.001 0.000 0.986 115 V HN 0.862 nan 8.190 nan 0.000 0.462 116 S N 5.137 120.892 115.700 0.092 0.000 2.557 116 S HA 0.656 5.113 4.470 -0.023 0.000 0.291 116 S C -0.604 173.912 174.600 -0.139 0.000 1.116 116 S CA -0.419 57.758 58.200 -0.038 0.000 0.992 116 S CB 1.813 65.125 63.200 0.187 0.000 1.028 116 S HN 0.693 nan 8.310 nan 0.000 0.484 117 I N 3.031 123.394 120.570 -0.346 0.000 2.562 117 I HA 0.710 4.867 4.170 -0.023 0.000 0.301 117 I C -1.864 173.907 176.117 -0.577 0.000 1.003 117 I CA -1.021 60.163 61.300 -0.193 0.000 1.127 117 I CB 1.192 39.260 38.000 0.112 0.000 1.304 117 I HN 0.606 nan 8.210 nan 0.000 0.446 118 F N 6.270 126.235 119.950 0.026 0.000 2.619 118 F HA 0.600 5.121 4.527 -0.011 0.000 0.308 118 F C -2.436 173.191 175.800 -0.288 0.000 1.097 118 F CA -1.575 56.348 58.000 -0.128 0.000 0.953 118 F CB 1.985 40.907 39.000 -0.130 0.000 1.287 118 F HN 0.251 nan 8.300 nan 0.000 0.446 119 P HA 0.434 nan 4.420 nan 0.000 0.286 119 P C -2.842 174.222 177.300 -0.393 0.000 1.292 119 P CA -2.244 60.474 63.100 -0.638 0.000 0.842 119 P CB 0.592 31.682 31.700 -1.017 0.000 1.207 120 P HA 0.022 nan 4.420 nan 0.000 0.265 120 P C 0.281 177.438 177.300 -0.237 0.000 1.193 120 P CA 0.257 63.130 63.100 -0.378 0.000 0.765 120 P CB -0.074 31.286 31.700 -0.566 0.000 0.823 121 S N 1.897 117.492 115.700 -0.175 0.000 2.560 121 S HA 0.033 4.489 4.470 -0.023 0.000 0.284 121 S C 1.453 175.997 174.600 -0.092 0.000 1.327 121 S CA 0.257 58.387 58.200 -0.116 0.000 1.055 121 S CB -0.094 63.047 63.200 -0.099 0.000 0.868 121 S HN 0.516 nan 8.310 nan 0.000 0.506 122 S N 2.965 118.630 115.700 -0.058 0.000 2.432 122 S HA -0.355 4.102 4.470 -0.023 0.000 0.266 122 S C 1.860 176.441 174.600 -0.031 0.000 1.076 122 S CA 1.588 59.770 58.200 -0.031 0.000 1.320 122 S CB -1.351 61.838 63.200 -0.019 0.000 1.222 122 S HN 1.027 nan 8.310 nan 0.000 0.439 123 E N 2.099 122.279 120.200 -0.032 0.000 2.273 123 E HA -0.313 4.024 4.350 -0.023 0.000 0.198 123 E C 2.130 178.705 176.600 -0.042 0.000 1.002 123 E CA 1.664 58.045 56.400 -0.031 0.000 0.828 123 E CB -0.714 28.968 29.700 -0.030 0.000 0.747 123 E HN 0.848 nan 8.360 nan 0.000 0.491 124 Q N 0.779 120.542 119.800 -0.063 0.000 2.045 124 Q HA -0.194 4.133 4.340 -0.023 0.000 0.206 124 Q C 2.553 178.514 176.000 -0.066 0.000 0.991 124 Q CA 2.257 58.014 55.803 -0.077 0.000 0.851 124 Q CB -0.150 28.518 28.738 -0.116 0.000 0.911 124 Q HN 0.432 nan 8.270 nan 0.000 0.418 125 L N -0.125 121.061 121.223 -0.062 0.000 1.989 125 L HA -0.208 4.119 4.340 -0.023 0.000 0.211 125 L C 2.474 179.339 176.870 -0.008 0.000 1.071 125 L CA 1.733 56.559 54.840 -0.023 0.000 0.749 125 L CB -1.272 40.799 42.059 0.020 0.000 0.890 125 L HN 0.225 nan 8.230 nan 0.000 0.431 126 T N -0.512 114.037 114.554 -0.008 0.000 2.873 126 T HA -0.277 4.060 4.350 -0.023 0.000 0.258 126 T C 1.575 176.270 174.700 -0.008 0.000 1.024 126 T CA 2.012 64.108 62.100 -0.006 0.000 1.165 126 T CB -0.481 68.381 68.868 -0.010 0.000 0.827 126 T HN 0.507 nan 8.240 nan 0.000 0.495 127 S N -0.710 114.980 115.700 -0.016 0.000 2.559 127 S HA 0.554 5.010 4.470 -0.023 0.000 0.226 127 S C 1.671 176.263 174.600 -0.012 0.000 1.000 127 S CA 0.099 58.291 58.200 -0.014 0.000 0.948 127 S CB 1.065 64.254 63.200 -0.019 0.000 0.870 127 S HN 0.804 nan 8.310 nan 0.000 0.497 128 G N 1.277 110.071 108.800 -0.009 0.000 2.339 128 G HA2 -0.113 3.834 3.960 -0.023 0.000 0.209 128 G HA3 -0.113 3.834 3.960 -0.023 0.000 0.209 128 G C 0.391 175.280 174.900 -0.019 0.000 1.015 128 G CA -0.446 44.651 45.100 -0.004 0.000 0.635 128 G HN 0.867 nan 8.290 nan 0.000 0.499 129 G N 0.460 109.233 108.800 -0.045 0.000 2.483 129 G HA2 0.684 4.630 3.960 -0.023 0.000 0.248 129 G HA3 0.684 4.630 3.960 -0.023 0.000 0.248 129 G C -0.025 174.796 174.900 -0.131 0.000 1.248 129 G CA 0.818 45.872 45.100 -0.077 0.000 0.838 129 G HN 1.640 nan 8.290 nan 0.000 0.566 130 A N 1.322 124.038 122.820 -0.175 0.000 2.375 130 A HA 0.759 5.066 4.320 -0.023 0.000 0.295 130 A C -0.166 177.208 177.584 -0.350 0.000 1.066 130 A CA -0.512 51.326 52.037 -0.332 0.000 0.722 130 A CB 1.553 20.270 19.000 -0.471 0.000 1.206 130 A HN 0.771 nan 8.150 nan 0.000 0.435 131 S N 0.495 115.980 115.700 -0.358 0.000 2.542 131 S HA 0.739 5.195 4.470 -0.023 0.000 0.293 131 S C -0.547 173.834 174.600 -0.366 0.000 1.089 131 S CA -0.569 57.433 58.200 -0.330 0.000 0.961 131 S CB 1.846 64.907 63.200 -0.232 0.000 1.062 131 S HN 0.735 nan 8.310 nan 0.000 0.483 132 V N 2.301 121.987 119.914 -0.379 0.000 2.555 132 V HA 0.673 4.779 4.120 -0.023 0.000 0.302 132 V C -0.554 175.404 176.094 -0.228 0.000 1.038 132 V CA -0.660 61.453 62.300 -0.312 0.000 0.887 132 V CB 1.728 33.310 31.823 -0.401 0.000 0.991 132 V HN 0.675 nan 8.190 nan 0.000 0.434 133 V N 2.608 122.496 119.914 -0.043 0.000 2.769 133 V HA 0.587 4.693 4.120 -0.023 0.000 0.312 133 V C -0.588 175.589 176.094 0.139 0.000 1.061 133 V CA -0.479 61.797 62.300 -0.040 0.000 0.931 133 V CB 2.099 33.761 31.823 -0.270 0.000 1.010 133 V HN 1.035 nan 8.190 nan 0.000 0.433 134 c N 4.528 123.176 118.600 0.081 0.000 2.547 134 c HA 0.793 5.349 4.570 -0.023 0.000 0.313 134 c C -1.101 172.912 174.090 -0.128 0.000 1.191 134 c CA -0.596 55.763 56.329 0.050 0.000 1.474 134 c CB 0.691 43.260 42.510 0.097 0.000 2.081 134 c HN 0.675 nan 8.230 nan 0.000 0.476 135 F N 4.870 124.945 119.950 0.210 0.000 2.507 135 F HA 0.731 5.239 4.527 -0.032 0.000 0.327 135 F C -0.073 175.789 175.800 0.102 0.000 1.068 135 F CA -1.158 56.930 58.000 0.147 0.000 0.965 135 F CB 1.605 40.714 39.000 0.182 0.000 1.192 135 F HN 0.247 nan 8.300 nan 0.000 0.476 136 L N 2.342 123.759 121.223 0.323 0.000 2.594 136 L HA 0.333 4.659 4.340 -0.023 0.000 0.245 136 L C -0.616 176.468 176.870 0.357 0.000 1.460 136 L CA -0.823 54.171 54.840 0.257 0.000 0.865 136 L CB -0.233 41.909 42.059 0.138 0.000 1.131 136 L HN 0.425 nan 8.230 nan 0.000 0.506 137 N N 1.229 120.075 118.700 0.244 0.000 2.513 137 N HA 0.267 4.994 4.740 -0.023 0.000 0.268 137 N C -0.337 175.256 175.510 0.138 0.000 1.180 137 N CA -0.539 52.600 53.050 0.150 0.000 0.948 137 N CB 0.121 38.636 38.487 0.047 0.000 1.083 137 N HN 0.366 nan 8.380 nan 0.000 0.455 138 N N 0.021 118.732 118.700 0.019 0.000 2.753 138 N HA -0.170 4.556 4.740 -0.023 0.000 0.252 138 N C -1.360 174.205 175.510 0.092 0.000 1.071 138 N CA 0.617 53.656 53.050 -0.017 0.000 0.690 138 N CB -1.490 37.001 38.487 0.007 0.000 0.906 138 N HN 0.467 nan 8.380 nan 0.000 0.552 139 F N -2.024 117.977 119.950 0.085 0.000 2.525 139 F HA 0.849 5.362 4.527 -0.024 0.000 0.346 139 F C 0.005 175.994 175.800 0.313 0.000 1.072 139 F CA -1.406 56.630 58.000 0.060 0.000 1.033 139 F CB 0.937 39.789 39.000 -0.246 0.000 1.324 139 F HN 0.025 nan 8.300 nan 0.000 0.491 140 Y N 0.647 121.278 120.300 0.551 0.000 2.399 140 Y HA 0.548 5.084 4.550 -0.023 0.000 0.327 140 Y C -3.199 173.058 175.900 0.595 0.000 1.111 140 Y CA -2.379 56.043 58.100 0.537 0.000 1.047 140 Y CB 2.335 40.980 38.460 0.309 0.000 1.259 140 Y HN 0.348 nan 8.280 nan 0.000 0.434 141 P HA 0.335 nan 4.420 nan 0.000 0.310 141 P C -0.548 176.820 177.300 0.113 0.000 1.309 141 P CA -0.383 62.464 63.100 -0.422 0.000 0.769 141 P CB 0.990 32.394 31.700 -0.494 0.000 1.327 142 K N -1.041 119.224 120.400 -0.225 0.000 2.486 142 K HA 0.086 4.393 4.320 -0.023 0.000 0.194 142 K C -0.278 176.412 176.600 0.149 0.000 1.033 142 K CA 0.950 57.089 56.287 -0.247 0.000 1.004 142 K CB -0.342 31.503 32.500 -1.091 0.000 0.798 142 K HN 0.163 nan 8.250 nan 0.000 0.495 143 D N 2.150 122.575 120.400 0.041 0.000 2.316 143 D HA 0.250 4.877 4.640 -0.023 0.000 0.245 143 D C -0.131 176.191 176.300 0.036 0.000 1.171 143 D CA -0.082 53.919 54.000 0.003 0.000 0.856 143 D CB 0.871 41.618 40.800 -0.089 0.000 1.090 143 D HN 0.293 nan 8.370 nan 0.000 0.476 144 I N -0.408 120.179 120.570 0.028 0.000 3.006 144 I HA 0.443 4.599 4.170 -0.023 0.000 0.306 144 I C -0.960 175.168 176.117 0.019 0.000 1.250 144 I CA -1.095 60.177 61.300 -0.047 0.000 0.996 144 I CB 1.906 39.712 38.000 -0.323 0.000 1.261 144 I HN -0.144 nan 8.210 nan 0.000 0.442 145 N N 1.555 120.239 118.700 -0.027 0.000 2.284 145 N HA 0.815 5.542 4.740 -0.023 0.000 0.300 145 N C -1.598 173.877 175.510 -0.057 0.000 1.047 145 N CA -0.813 52.230 53.050 -0.012 0.000 0.821 145 N CB 2.744 41.223 38.487 -0.014 0.000 1.337 145 N HN 0.640 nan 8.380 nan 0.000 0.482 146 V N 1.951 121.836 119.914 -0.048 0.000 2.653 146 V HA 0.413 4.519 4.120 -0.023 0.000 0.298 146 V C -1.635 174.378 176.094 -0.135 0.000 1.097 146 V CA -0.592 61.632 62.300 -0.126 0.000 0.908 146 V CB 1.127 32.863 31.823 -0.145 0.000 1.024 146 V HN 0.485 nan 8.190 nan 0.000 0.435 147 K N 4.941 125.225 120.400 -0.193 0.000 2.207 147 K HA 0.454 4.761 4.320 -0.023 0.000 0.255 147 K C -1.381 175.035 176.600 -0.306 0.000 0.941 147 K CA -0.323 55.876 56.287 -0.146 0.000 0.825 147 K CB 2.303 34.769 32.500 -0.055 0.000 1.119 147 K HN 0.737 nan 8.250 nan 0.000 0.430 148 W N 2.849 124.145 121.300 -0.007 0.000 2.295 148 W HA 0.278 4.926 4.660 -0.020 0.000 0.333 148 W C 0.250 176.752 176.519 -0.028 0.000 0.990 148 W CA -0.572 56.769 57.345 -0.007 0.000 1.453 148 W CB 0.707 30.173 29.460 0.010 0.000 1.263 148 W HN 0.182 nan 8.180 nan 0.000 0.380 149 K N 3.765 124.253 120.400 0.146 0.000 2.220 149 K HA 0.168 4.474 4.320 -0.023 0.000 0.283 149 K C 0.159 176.772 176.600 0.021 0.000 1.098 149 K CA -0.372 55.949 56.287 0.056 0.000 0.928 149 K CB 0.377 32.875 32.500 -0.004 0.000 1.214 149 K HN 0.409 nan 8.250 nan 0.000 0.442 150 I N 3.776 124.292 120.570 -0.089 0.000 2.737 150 I HA -0.111 4.046 4.170 -0.023 0.000 0.293 150 I C -0.237 175.618 176.117 -0.437 0.000 1.056 150 I CA 0.357 61.374 61.300 -0.471 0.000 2.394 150 I CB -1.140 36.538 38.000 -0.537 0.000 1.586 150 I HN 0.650 nan 8.210 nan 0.000 1.074 151 D N 3.395 123.660 120.400 -0.225 0.000 6.617 151 D HA -0.182 4.445 4.640 -0.023 0.000 0.260 151 D C 1.250 177.540 176.300 -0.016 0.000 1.712 151 D CA 1.306 55.273 54.000 -0.054 0.000 1.670 151 D CB -0.001 40.840 40.800 0.070 0.000 0.808 151 D HN 0.737 nan 8.370 nan 0.000 0.483 152 G N 2.358 111.146 108.800 -0.019 0.000 4.328 152 G HA2 -0.411 3.535 3.960 -0.023 0.000 0.222 152 G HA3 -0.411 3.535 3.960 -0.023 0.000 0.222 152 G C 0.728 175.625 174.900 -0.006 0.000 1.366 152 G CA 1.157 46.252 45.100 -0.009 0.000 1.115 152 G HN 1.348 nan 8.290 nan 0.000 0.667 153 S N 1.434 117.135 115.700 0.000 0.000 2.585 153 S HA 0.513 4.969 4.470 -0.023 0.000 0.273 153 S C 0.493 175.089 174.600 -0.006 0.000 1.339 153 S CA 0.374 58.576 58.200 0.003 0.000 1.028 153 S CB 0.708 63.917 63.200 0.015 0.000 0.906 153 S HN 0.536 nan 8.310 nan 0.000 0.528 154 E N 1.146 121.354 120.200 0.013 0.000 2.405 154 E HA 0.575 4.912 4.350 -0.023 0.000 0.249 154 E C -0.619 176.009 176.600 0.047 0.000 1.028 154 E CA -1.029 55.395 56.400 0.039 0.000 0.897 154 E CB 0.733 30.457 29.700 0.039 0.000 1.262 154 E HN 0.278 nan 8.360 nan 0.000 0.442 155 R N 0.735 121.287 120.500 0.086 0.000 2.563 155 R HA 0.137 4.463 4.340 -0.023 0.000 0.262 155 R C -0.971 175.384 176.300 0.091 0.000 1.128 155 R CA -0.175 55.969 56.100 0.072 0.000 0.969 155 R CB 1.414 31.748 30.300 0.057 0.000 1.251 155 R HN 0.519 nan 8.270 nan 0.000 0.442 156 Q N 0.503 120.340 119.800 0.062 0.000 2.210 156 Q HA 0.275 4.602 4.340 -0.023 0.000 0.252 156 Q C 0.171 176.200 176.000 0.048 0.000 0.811 156 Q CA 0.014 55.857 55.803 0.067 0.000 0.953 156 Q CB 0.574 29.346 28.738 0.056 0.000 1.136 156 Q HN 0.552 nan 8.270 nan 0.000 0.491 157 N N 0.030 118.749 118.700 0.032 0.000 2.467 157 N HA 0.084 4.811 4.740 -0.023 0.000 0.262 157 N C 0.130 175.637 175.510 -0.005 0.000 1.234 157 N CA 1.012 54.072 53.050 0.017 0.000 0.952 157 N CB 0.668 39.163 38.487 0.013 0.000 1.158 157 N HN 0.289 nan 8.380 nan 0.000 0.463 158 G N 1.304 110.097 108.800 -0.012 0.000 2.098 158 G HA2 -0.166 3.780 3.960 -0.023 0.000 0.252 158 G HA3 -0.166 3.780 3.960 -0.023 0.000 0.252 158 G C -0.299 174.571 174.900 -0.051 0.000 0.785 158 G CA 0.402 45.484 45.100 -0.030 0.000 1.123 158 G HN 0.392 nan 8.290 nan 0.000 0.375 159 V N 2.179 122.085 119.914 -0.013 0.000 2.555 159 V HA 0.745 4.851 4.120 -0.023 0.000 0.302 159 V C 0.378 176.485 176.094 0.022 0.000 1.038 159 V CA -0.742 61.560 62.300 0.004 0.000 0.887 159 V CB 1.979 33.852 31.823 0.084 0.000 0.991 159 V HN 0.422 nan 8.190 nan 0.000 0.434 160 L N 4.289 125.519 121.223 0.011 0.000 2.431 160 L HA 0.645 4.972 4.340 -0.023 0.000 0.266 160 L C -0.545 176.298 176.870 -0.044 0.000 0.978 160 L CA -0.494 54.348 54.840 0.002 0.000 0.822 160 L CB 2.352 44.410 42.059 -0.002 0.000 1.310 160 L HN 0.519 nan 8.230 nan 0.000 0.409 161 N N 0.478 119.112 118.700 -0.111 0.000 2.619 161 N HA 0.728 5.454 4.740 -0.023 0.000 0.294 161 N C -1.229 174.021 175.510 -0.434 0.000 1.279 161 N CA -0.693 52.122 53.050 -0.393 0.000 0.867 161 N CB 2.138 40.230 38.487 -0.658 0.000 1.329 161 N HN 0.469 nan 8.380 nan 0.000 0.557 162 S N -0.277 114.966 115.700 -0.761 0.000 2.546 162 S HA 0.310 4.766 4.470 -0.023 0.000 0.303 162 S C -2.047 172.525 174.600 -0.047 0.000 1.067 162 S CA -0.680 57.435 58.200 -0.143 0.000 0.944 162 S CB -0.023 63.183 63.200 0.010 0.000 1.155 162 S HN 0.410 nan 8.310 nan 0.000 0.449 163 W N 2.880 124.256 121.300 0.128 0.000 2.639 163 W HA 0.511 5.160 4.660 -0.019 0.000 0.347 163 W C 0.575 177.166 176.519 0.119 0.000 1.067 163 W CA -0.972 56.461 57.345 0.147 0.000 1.218 163 W CB 1.727 31.281 29.460 0.157 0.000 1.393 163 W HN 0.682 nan 8.180 nan 0.000 0.557 164 T N -1.600 113.154 114.554 0.334 0.000 2.944 164 T HA 0.282 4.618 4.350 -0.023 0.000 0.284 164 T C -0.269 174.560 174.700 0.215 0.000 1.010 164 T CA -0.707 61.512 62.100 0.198 0.000 1.025 164 T CB 1.833 70.755 68.868 0.090 0.000 1.079 164 T HN 0.129 nan 8.240 nan 0.000 0.516 165 D N 0.822 121.300 120.400 0.130 0.000 2.329 165 D HA 0.135 4.761 4.640 -0.023 0.000 0.246 165 D C 0.314 176.589 176.300 -0.042 0.000 1.111 165 D CA -0.309 53.759 54.000 0.113 0.000 0.941 165 D CB 0.608 41.448 40.800 0.066 0.000 1.169 165 D HN 0.654 nan 8.370 nan 0.000 0.441 166 Q N 1.262 120.958 119.800 -0.174 0.000 2.557 166 Q HA -0.131 4.195 4.340 -0.023 0.000 0.316 166 Q C -0.532 175.287 176.000 -0.302 0.000 1.130 166 Q CA 0.291 55.756 55.803 -0.563 0.000 1.065 166 Q CB 0.055 28.481 28.738 -0.520 0.000 1.014 166 Q HN 0.299 nan 8.270 nan 0.000 0.397 167 D N 1.133 121.366 120.400 -0.278 0.000 2.601 167 D HA -0.120 4.507 4.640 -0.023 0.000 0.229 167 D C 0.900 177.120 176.300 -0.134 0.000 1.140 167 D CA 0.939 54.839 54.000 -0.166 0.000 0.862 167 D CB 0.758 41.461 40.800 -0.162 0.000 1.192 167 D HN 0.575 nan 8.370 nan 0.000 0.480 168 S N 2.313 117.959 115.700 -0.089 0.000 2.603 168 S HA 0.001 4.458 4.470 -0.023 0.000 0.220 168 S C 0.975 175.540 174.600 -0.058 0.000 0.967 168 S CA 0.337 58.499 58.200 -0.064 0.000 0.920 168 S CB 0.100 63.275 63.200 -0.042 0.000 0.773 168 S HN 0.471 nan 8.310 nan 0.000 0.529 169 K N 1.334 121.694 120.400 -0.067 0.000 2.309 169 K HA 0.116 4.422 4.320 -0.023 0.000 0.210 169 K C 0.562 177.120 176.600 -0.070 0.000 1.114 169 K CA 0.899 57.151 56.287 -0.058 0.000 0.912 169 K CB -0.317 32.154 32.500 -0.048 0.000 1.198 169 K HN 0.491 nan 8.250 nan 0.000 0.471 170 D N 0.706 121.056 120.400 -0.084 0.000 2.388 170 D HA 0.084 4.710 4.640 -0.023 0.000 0.221 170 D C -0.321 175.903 176.300 -0.126 0.000 1.133 170 D CA -0.188 53.759 54.000 -0.090 0.000 0.831 170 D CB 0.447 41.206 40.800 -0.069 0.000 0.962 170 D HN -0.090 nan 8.370 nan 0.000 0.502 171 S N -0.459 115.150 115.700 -0.152 0.000 3.420 171 S HA -0.190 4.266 4.470 -0.023 0.000 0.367 171 S C 0.507 174.956 174.600 -0.252 0.000 1.063 171 S CA 1.201 59.278 58.200 -0.206 0.000 1.073 171 S CB -2.094 60.991 63.200 -0.193 0.000 0.905 171 S HN 0.835 nan 8.310 nan 0.000 0.485 172 T N -1.766 112.648 114.554 -0.233 0.000 2.938 172 T HA 0.797 5.134 4.350 -0.023 0.000 0.285 172 T C -0.414 174.082 174.700 -0.340 0.000 1.028 172 T CA -0.780 61.239 62.100 -0.135 0.000 1.005 172 T CB 1.190 70.013 68.868 -0.075 0.000 1.157 172 T HN 0.114 nan 8.240 nan 0.000 0.550 173 Y N -0.716 119.364 120.300 -0.366 0.000 2.621 173 Y HA 0.763 5.299 4.550 -0.024 0.000 0.334 173 Y C 0.426 175.769 175.900 -0.928 0.000 1.074 173 Y CA -0.926 56.855 58.100 -0.530 0.000 1.149 173 Y CB 2.424 40.631 38.460 -0.421 0.000 1.302 173 Y HN 0.878 nan 8.280 nan 0.000 0.501 174 S N 1.279 116.808 115.700 -0.286 0.000 2.552 174 S HA 0.597 5.053 4.470 -0.023 0.000 0.272 174 S C -1.557 173.145 174.600 0.169 0.000 1.150 174 S CA -0.908 57.260 58.200 -0.054 0.000 0.849 174 S CB 2.054 65.239 63.200 -0.025 0.000 1.113 174 S HN 0.625 nan 8.310 nan 0.000 0.458 175 M N 1.738 121.488 119.600 0.249 0.000 2.457 175 M HA 0.569 5.036 4.480 -0.023 0.000 0.300 175 M C -1.384 174.996 176.300 0.133 0.000 1.141 175 M CA -0.304 55.072 55.300 0.127 0.000 0.901 175 M CB 2.080 34.722 32.600 0.070 0.000 1.687 175 M HN 0.609 nan 8.290 nan 0.000 0.449 176 S N 1.644 117.371 115.700 0.045 0.000 2.437 176 S HA 0.497 4.954 4.470 -0.023 0.000 0.305 176 S C -0.876 173.715 174.600 -0.015 0.000 1.109 176 S CA -0.385 57.908 58.200 0.154 0.000 1.099 176 S CB 1.385 64.678 63.200 0.156 0.000 1.004 176 S HN 0.656 nan 8.310 nan 0.000 0.475 177 S N 3.007 118.720 115.700 0.021 0.000 2.448 177 S HA 0.468 4.924 4.470 -0.023 0.000 0.320 177 S C -0.528 174.144 174.600 0.120 0.000 1.071 177 S CA -0.397 57.854 58.200 0.086 0.000 1.113 177 S CB 0.684 63.994 63.200 0.183 0.000 0.972 177 S HN 0.683 nan 8.310 nan 0.000 0.465 178 T N 5.464 120.045 114.554 0.045 0.000 2.770 178 T HA 0.345 4.682 4.350 -0.023 0.000 0.283 178 T C -0.816 173.796 174.700 -0.147 0.000 0.988 178 T CA -0.434 61.637 62.100 -0.049 0.000 0.957 178 T CB 0.682 69.504 68.868 -0.077 0.000 0.930 178 T HN 0.379 nan 8.240 nan 0.000 0.443 179 L N 4.480 125.469 121.223 -0.389 0.000 2.257 179 L HA 0.514 4.841 4.340 -0.023 0.000 0.290 179 L C -0.227 176.417 176.870 -0.376 0.000 1.044 179 L CA 0.116 54.616 54.840 -0.566 0.000 0.810 179 L CB 0.735 42.124 42.059 -1.116 0.000 1.193 179 L HN 0.585 nan 8.230 nan 0.000 0.425 180 T N 6.460 120.866 114.554 -0.245 0.000 2.792 180 T HA 0.656 4.993 4.350 -0.023 0.000 0.280 180 T C 0.010 174.626 174.700 -0.140 0.000 0.990 180 T CA -0.279 61.711 62.100 -0.184 0.000 0.960 180 T CB 1.392 70.182 68.868 -0.130 0.000 0.939 180 T HN 0.461 nan 8.240 nan 0.000 0.439 181 L N 1.617 122.763 121.223 -0.129 0.000 2.194 181 L HA 0.664 4.991 4.340 -0.023 0.000 0.248 181 L C 0.608 177.460 176.870 -0.030 0.000 1.071 181 L CA -1.231 53.577 54.840 -0.053 0.000 0.901 181 L CB 2.171 44.233 42.059 0.005 0.000 1.497 181 L HN 0.636 nan 8.230 nan 0.000 0.442 182 T N -3.114 111.453 114.554 0.021 0.000 2.918 182 T HA 0.178 4.515 4.350 -0.023 0.000 0.283 182 T C 0.775 175.520 174.700 0.075 0.000 1.001 182 T CA -0.627 61.490 62.100 0.028 0.000 1.041 182 T CB 1.803 70.692 68.868 0.035 0.000 1.028 182 T HN 0.519 nan 8.240 nan 0.000 0.511 183 K N 1.043 121.487 120.400 0.073 0.000 2.032 183 K HA -0.180 4.127 4.320 -0.023 0.000 0.209 183 K C 1.349 178.055 176.600 0.177 0.000 1.048 183 K CA 1.945 58.328 56.287 0.160 0.000 0.927 183 K CB -0.841 31.721 32.500 0.103 0.000 0.712 183 K HN 0.742 nan 8.250 nan 0.000 0.441 184 D N 1.019 121.482 120.400 0.105 0.000 2.205 184 D HA -0.232 4.395 4.640 -0.023 0.000 0.190 184 D C 1.870 178.237 176.300 0.111 0.000 1.002 184 D CA 1.765 55.816 54.000 0.085 0.000 0.848 184 D CB -0.386 40.448 40.800 0.057 0.000 0.975 184 D HN 0.462 nan 8.370 nan 0.000 0.449 185 E N -0.605 119.670 120.200 0.126 0.000 2.153 185 E HA -0.181 4.155 4.350 -0.023 0.000 0.194 185 E C 2.047 178.782 176.600 0.226 0.000 0.988 185 E CA 0.544 57.029 56.400 0.142 0.000 0.811 185 E CB -0.163 29.604 29.700 0.113 0.000 0.746 185 E HN 0.364 nan 8.360 nan 0.000 0.466 186 Y N 1.862 122.226 120.300 0.107 0.000 2.130 186 Y HA -0.133 4.409 4.550 -0.014 0.000 0.287 186 Y C 1.792 177.820 175.900 0.213 0.000 1.124 186 Y CA 1.612 59.804 58.100 0.153 0.000 1.118 186 Y CB -0.212 38.264 38.460 0.027 0.000 0.994 186 Y HN -0.095 nan 8.280 nan 0.000 0.497 187 E N 0.159 120.327 120.200 -0.055 0.000 2.204 187 E HA -0.211 4.125 4.350 -0.023 0.000 0.195 187 E C 1.523 178.099 176.600 -0.040 0.000 0.990 187 E CA 0.752 57.064 56.400 -0.146 0.000 0.821 187 E CB -0.189 29.487 29.700 -0.039 0.000 0.750 187 E HN 0.301 nan 8.360 nan 0.000 0.477 188 R N 0.732 121.255 120.500 0.038 0.000 3.298 188 R HA -0.012 4.314 4.340 -0.023 0.000 0.249 188 R C -0.413 175.954 176.300 0.111 0.000 1.563 188 R CA 0.216 56.344 56.100 0.047 0.000 1.378 188 R CB -0.207 30.128 30.300 0.059 0.000 1.250 188 R HN 0.085 nan 8.270 nan 0.000 0.580 189 H N -1.282 117.755 119.070 -0.054 0.000 2.917 189 H HA 0.103 4.646 4.556 -0.022 0.000 0.299 189 H C -1.143 174.101 175.328 -0.140 0.000 1.418 189 H CA -0.609 55.377 56.048 -0.104 0.000 1.138 189 H CB 1.284 30.971 29.762 -0.125 0.000 1.830 189 H HN 0.116 nan 8.280 nan 0.000 0.514 190 N N -0.077 118.775 118.700 0.254 0.000 2.559 190 N HA -0.003 4.724 4.740 -0.023 0.000 0.247 190 N C -0.329 175.152 175.510 -0.048 0.000 1.063 190 N CA 0.043 53.122 53.050 0.048 0.000 0.876 190 N CB 0.954 39.433 38.487 -0.013 0.000 1.608 190 N HN 0.261 nan 8.380 nan 0.000 0.467 191 S N -0.119 115.515 115.700 -0.111 0.000 2.580 191 S HA 0.389 4.845 4.470 -0.023 0.000 0.274 191 S C -1.546 172.656 174.600 -0.664 0.000 1.329 191 S CA -0.060 57.985 58.200 -0.258 0.000 1.036 191 S CB 0.209 63.323 63.200 -0.143 0.000 0.919 191 S HN 0.270 nan 8.310 nan 0.000 0.515 192 Y N 1.107 121.142 120.300 -0.442 0.000 2.330 192 Y HA 0.355 4.895 4.550 -0.017 0.000 0.324 192 Y C 0.179 175.954 175.900 -0.209 0.000 1.093 192 Y CA -0.699 57.165 58.100 -0.393 0.000 1.103 192 Y CB 1.996 40.032 38.460 -0.706 0.000 1.183 192 Y HN 0.506 nan 8.280 nan 0.000 0.433 193 T N 2.211 116.898 114.554 0.222 0.000 2.896 193 T HA 0.667 5.003 4.350 -0.023 0.000 0.297 193 T C -1.093 173.638 174.700 0.052 0.000 1.108 193 T CA -0.770 61.413 62.100 0.139 0.000 1.004 193 T CB 1.305 70.179 68.868 0.010 0.000 1.159 193 T HN 0.709 nan 8.240 nan 0.000 0.499 194 c N 0.652 119.075 118.600 -0.295 0.000 2.609 194 c HA 0.872 5.428 4.570 -0.023 0.000 0.313 194 c C -0.724 173.098 174.090 -0.445 0.000 1.175 194 c CA -0.896 54.953 56.329 -0.801 0.000 1.434 194 c CB 0.811 42.381 42.510 -1.566 0.000 2.005 194 c HN 1.050 nan 8.230 nan 0.000 0.471 195 E N 1.897 121.861 120.200 -0.394 0.000 2.210 195 E HA 0.652 4.989 4.350 -0.023 0.000 0.266 195 E C -0.721 175.753 176.600 -0.210 0.000 0.883 195 E CA -0.419 55.840 56.400 -0.236 0.000 0.761 195 E CB 1.908 31.517 29.700 -0.153 0.000 1.156 195 E HN 1.090 nan 8.360 nan 0.000 0.412 196 A N 3.632 126.351 122.820 -0.167 0.000 2.253 196 A HA 0.389 4.696 4.320 -0.023 0.000 0.316 196 A C -0.339 177.186 177.584 -0.099 0.000 1.327 196 A CA -0.574 51.374 52.037 -0.147 0.000 0.917 196 A CB 0.818 19.729 19.000 -0.149 0.000 1.162 196 A HN 0.571 nan 8.150 nan 0.000 0.535 197 T N 2.948 117.450 114.554 -0.087 0.000 2.723 197 T HA 0.458 4.795 4.350 -0.023 0.000 0.297 197 T C -0.440 174.255 174.700 -0.009 0.000 0.925 197 T CA 0.474 62.545 62.100 -0.048 0.000 1.030 197 T CB -0.198 68.642 68.868 -0.048 0.000 0.905 197 T HN 0.762 nan 8.240 nan 0.000 0.502 198 H N 1.369 120.365 119.070 -0.123 0.000 2.996 198 H HA 0.342 4.885 4.556 -0.022 0.000 0.368 198 H C 0.565 175.850 175.328 -0.073 0.000 1.185 198 H CA -1.029 54.941 56.048 -0.131 0.000 1.160 198 H CB 1.419 31.074 29.762 -0.178 0.000 1.820 198 H HN 0.475 nan 8.280 nan 0.000 0.547 199 K N 1.448 121.591 120.400 -0.427 0.000 2.665 199 K HA -0.012 4.294 4.320 -0.023 0.000 0.196 199 K C -0.130 176.388 176.600 -0.137 0.000 1.021 199 K CA 1.245 57.376 56.287 -0.260 0.000 1.066 199 K CB -0.161 32.160 32.500 -0.299 0.000 0.849 199 K HN 0.538 nan 8.250 nan 0.000 0.500 200 T N -2.162 112.397 114.554 0.009 0.000 3.129 200 T HA 0.067 4.403 4.350 -0.023 0.000 0.251 200 T C 0.326 175.068 174.700 0.071 0.000 1.117 200 T CA -0.415 61.756 62.100 0.118 0.000 1.034 200 T CB 0.231 69.270 68.868 0.285 0.000 0.968 200 T HN 0.171 nan 8.240 nan 0.000 0.526 201 S N 0.167 115.891 115.700 0.040 0.000 2.567 201 S HA 0.418 4.874 4.470 -0.023 0.000 0.270 201 S C 0.938 175.539 174.600 0.002 0.000 1.152 201 S CA -0.097 58.115 58.200 0.021 0.000 0.835 201 S CB 1.470 64.685 63.200 0.025 0.000 1.115 201 S HN 0.298 nan 8.310 nan 0.000 0.459 202 T N -0.548 114.004 114.554 -0.003 0.000 3.043 202 T HA 0.133 4.470 4.350 -0.023 0.000 0.263 202 T C 0.985 175.679 174.700 -0.011 0.000 1.094 202 T CA 0.998 63.092 62.100 -0.011 0.000 1.127 202 T CB -0.116 68.745 68.868 -0.011 0.000 0.905 202 T HN 0.457 nan 8.240 nan 0.000 0.490 203 S N 3.610 119.307 115.700 -0.006 0.000 2.503 203 S HA 0.287 4.743 4.470 -0.023 0.000 0.317 203 S C -2.498 172.095 174.600 -0.011 0.000 1.162 203 S CA -1.469 56.726 58.200 -0.008 0.000 1.124 203 S CB -0.254 62.944 63.200 -0.003 0.000 1.207 203 S HN 0.217 nan 8.310 nan 0.000 0.538 204 P HA 0.059 nan 4.420 nan 0.000 0.248 204 P C -0.111 177.167 177.300 -0.036 0.000 1.550 204 P CA 0.031 63.112 63.100 -0.031 0.000 1.252 204 P CB -0.662 31.014 31.700 -0.040 0.000 1.869 205 I N 1.107 121.659 120.570 -0.029 0.000 3.359 205 I HA -0.202 3.955 4.170 -0.023 0.000 0.356 205 I C 0.693 176.773 176.117 -0.062 0.000 1.184 205 I CA 1.030 62.308 61.300 -0.037 0.000 1.514 205 I CB -0.362 37.620 38.000 -0.029 0.000 1.274 205 I HN 0.071 nan 8.210 nan 0.000 0.488 206 V N 5.881 125.762 119.914 -0.057 0.000 3.181 206 V HA 0.690 4.797 4.120 -0.023 0.000 0.308 206 V C -0.457 175.604 176.094 -0.055 0.000 1.214 206 V CA -0.804 61.453 62.300 -0.073 0.000 1.053 206 V CB 2.696 34.483 31.823 -0.060 0.000 1.069 206 V HN 0.714 nan 8.190 nan 0.000 0.441 207 K N 0.598 120.961 120.400 -0.061 0.000 2.578 207 K HA 0.783 5.090 4.320 -0.023 0.000 0.269 207 K C -1.471 175.129 176.600 0.000 0.000 0.941 207 K CA -0.209 56.061 56.287 -0.028 0.000 0.847 207 K CB 2.375 34.853 32.500 -0.036 0.000 1.397 207 K HN 1.028 nan 8.250 nan 0.000 0.422 208 S N 0.662 116.386 115.700 0.039 0.000 2.588 208 S HA 0.773 5.230 4.470 -0.023 0.000 0.269 208 S C -1.586 173.094 174.600 0.133 0.000 1.157 208 S CA -1.110 57.131 58.200 0.067 0.000 0.824 208 S CB 0.910 64.107 63.200 -0.006 0.000 1.126 208 S HN 0.600 nan 8.310 nan 0.000 0.464 209 F N -0.156 119.861 119.950 0.112 0.000 2.561 209 F HA 0.796 5.311 4.527 -0.020 0.000 0.313 209 F C -0.970 174.933 175.800 0.171 0.000 1.126 209 F CA -0.910 57.158 58.000 0.112 0.000 0.918 209 F CB 1.035 40.094 39.000 0.099 0.000 1.199 209 F HN 0.535 nan 8.300 nan 0.000 0.444 210 N N 2.965 121.747 118.700 0.137 0.000 2.514 210 N HA 0.277 5.003 4.740 -0.023 0.000 0.277 210 N C 0.999 176.707 175.510 0.330 0.000 1.126 210 N CA -0.389 52.732 53.050 0.120 0.000 0.978 210 N CB 1.422 39.964 38.487 0.091 0.000 1.106 210 N HN 0.842 nan 8.380 nan 0.000 0.461 211 R N 2.492 123.150 120.500 0.264 0.000 2.090 211 R HA -0.007 4.320 4.340 -0.023 0.000 0.228 211 R C -0.089 176.335 176.300 0.207 0.000 1.110 211 R CA 1.126 57.440 56.100 0.356 0.000 0.973 211 R CB -0.056 30.361 30.300 0.194 0.000 0.869 211 R HN 0.768 nan 8.270 nan 0.000 0.440 212 N N -0.107 118.668 118.700 0.124 0.000 2.839 212 N HA 0.061 4.787 4.740 -0.023 0.000 0.314 212 N C -0.773 174.783 175.510 0.077 0.000 1.449 212 N CA -0.268 52.826 53.050 0.073 0.000 1.050 212 N CB 0.874 39.381 38.487 0.033 0.000 1.364 212 N HN 0.256 nan 8.380 nan 0.000 0.512 213 E N -0.111 120.155 120.200 0.109 0.000 2.801 213 E HA 0.140 4.477 4.350 -0.023 0.000 0.212 213 E C -0.349 176.306 176.600 0.092 0.000 0.963 213 E CA -0.395 56.059 56.400 0.091 0.000 1.247 213 E CB 0.411 30.170 29.700 0.098 0.000 1.076 213 E HN 0.417 nan 8.360 nan 0.000 0.504 214 C N 0.000 119.358 119.300 0.097 0.000 2.653 214 C HA 0.000 4.446 4.460 -0.023 0.000 0.325 214 C CA 0.000 59.060 59.018 0.069 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568