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 3oy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIIVGAHS SVPSGYGRVM RAIVPRISKA HEVIVFGIHA FGRSVHANIE DATA SEQUENCE EFDAQTAEHV RGLNEQGFYY SGLSEFIDVH KPDIVMIYND PIVIGNYLLA DATA SEQUENCE MGKCSHRTKI VLYVDLVSKN IRENLWWIFS HPKVVGVMAM SKCWISDICN DATA SEQUENCE YGCKVPINIV SHFVDTKTIY DARKLVGLSE YNDDVLFLNM NRNTARKRLD DATA SEQUENCE IYVLAAARFI SKYPDAKVRF LCNSHHESKF DLHSIALREL VASGVDNVFT DATA SEQUENCE HLNKIMINRT VLTDERVDMM YNACDVIVNC SSGEGFGLCS AEGAVLGKPL DATA SEQUENCE IISAVGGADD YFSGDCVYKI KPSAWISVDD RDGIGGIEGI IDVDDLVEAF DATA SEQUENCE TFFKDEKNRK EYGKRVQDFV KTKPTWDDIS SDIIDFFNSL LR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 1 M CB 0.000 32.353 32.600 -0.411 0.000 1.302 2 K N 1.544 121.878 120.400 -0.109 0.000 2.339 2 K HA 0.720 5.039 4.320 -0.001 0.000 0.264 2 K C -2.013 174.529 176.600 -0.096 0.000 0.986 2 K CA -0.656 55.585 56.287 -0.076 0.000 0.866 2 K CB 1.410 33.869 32.500 -0.068 0.000 1.103 2 K HN 0.703 nan 8.250 nan 0.000 0.441 3 L N 7.062 128.244 121.223 -0.067 0.000 2.356 3 L HA 0.519 4.858 4.340 -0.001 0.000 0.277 3 L C -1.271 175.579 176.870 -0.034 0.000 0.996 3 L CA -0.774 54.028 54.840 -0.063 0.000 0.822 3 L CB 1.262 43.322 42.059 0.001 0.000 1.256 3 L HN 0.760 nan 8.230 nan 0.000 0.413 4 I N 5.666 126.216 120.570 -0.035 0.000 2.359 4 I HA 0.373 4.543 4.170 -0.001 0.000 0.294 4 I C -0.258 175.892 176.117 0.056 0.000 0.987 4 I CA -0.479 60.840 61.300 0.032 0.000 1.225 4 I CB 1.920 39.957 38.000 0.061 0.000 1.366 4 I HN 0.478 nan 8.210 nan 0.000 0.466 5 I N 6.904 127.541 120.570 0.112 0.000 2.362 5 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 5 I C -0.461 175.741 176.117 0.141 0.000 0.994 5 I CA -0.842 60.534 61.300 0.128 0.000 1.158 5 I CB 1.705 39.801 38.000 0.160 0.000 1.315 5 I HN 0.156 nan 8.210 nan 0.000 0.451 6 V N 6.201 126.160 119.914 0.074 0.000 2.339 6 V HA 0.728 4.847 4.120 -0.001 0.000 0.261 6 V C 0.631 176.780 176.094 0.092 0.000 1.058 6 V CA -0.011 62.305 62.300 0.026 0.000 0.897 6 V CB 0.209 31.847 31.823 -0.307 0.000 1.052 6 V HN 1.020 nan 8.190 nan 0.000 0.480 7 G N 3.117 112.001 108.800 0.140 0.000 2.561 7 G HA2 0.644 4.603 3.960 -0.001 0.000 0.310 7 G HA3 0.644 4.603 3.960 -0.001 0.000 0.310 7 G C -0.661 174.298 174.900 0.097 0.000 1.292 7 G CA -0.280 44.883 45.100 0.105 0.000 0.811 7 G HN 0.854 nan 8.290 nan 0.000 0.482 8 A N 0.175 123.046 122.820 0.085 0.000 2.548 8 A HA 0.413 4.732 4.320 -0.001 0.000 0.247 8 A C 0.610 178.261 177.584 0.111 0.000 1.067 8 A CA -0.044 52.068 52.037 0.125 0.000 0.757 8 A CB -0.438 18.660 19.000 0.165 0.000 0.996 8 A HN 0.820 nan 8.150 nan 0.000 0.504 9 H N 2.421 121.494 119.070 0.005 0.000 2.948 9 H HA 0.016 4.571 4.556 -0.001 0.000 0.351 9 H C 1.109 176.419 175.328 -0.030 0.000 1.079 9 H CA 1.022 57.056 56.048 -0.025 0.000 1.407 9 H CB 0.801 30.530 29.762 -0.054 0.000 1.373 9 H HN 0.706 nan 8.280 nan 0.000 0.605 10 S N 2.356 117.740 115.700 -0.527 0.000 2.442 10 S HA -0.177 4.293 4.470 -0.001 0.000 0.236 10 S C 2.087 176.579 174.600 -0.180 0.000 1.007 10 S CA 1.181 59.170 58.200 -0.351 0.000 0.965 10 S CB -0.092 62.751 63.200 -0.596 0.000 0.773 10 S HN 0.733 nan 8.310 nan 0.000 0.504 11 S N 0.663 116.364 115.700 0.001 0.000 2.527 11 S HA 0.099 4.569 4.470 -0.001 0.000 0.222 11 S C 0.577 175.181 174.600 0.007 0.000 0.985 11 S CA -0.257 58.003 58.200 0.100 0.000 0.921 11 S CB -0.429 62.943 63.200 0.286 0.000 0.772 11 S HN 0.176 nan 8.310 nan 0.000 0.529 12 V N 5.089 124.994 119.914 -0.017 0.000 2.421 12 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 12 V C -1.839 174.067 176.094 -0.312 0.000 1.031 12 V CA -1.398 60.765 62.300 -0.228 0.000 1.032 12 V CB 0.283 32.076 31.823 -0.049 0.000 1.009 12 V HN 0.344 nan 8.190 nan 0.000 0.477 13 P HA 0.139 nan 4.420 nan 0.000 0.218 13 P C -0.060 177.085 177.300 -0.258 0.000 1.793 13 P CA 0.143 63.046 63.100 -0.328 0.000 0.941 13 P CB 0.129 31.618 31.700 -0.351 0.000 1.919 14 S N -1.658 113.924 115.700 -0.197 0.000 2.709 14 S HA 0.622 5.091 4.470 -0.001 0.000 0.302 14 S C 1.601 176.156 174.600 -0.075 0.000 1.127 14 S CA -0.186 57.922 58.200 -0.154 0.000 0.905 14 S CB 1.024 64.103 63.200 -0.202 0.000 1.151 14 S HN 0.086 nan 8.310 nan 0.000 0.510 15 G N -0.008 108.750 108.800 -0.070 0.000 2.491 15 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 15 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 15 G C 1.109 176.092 174.900 0.139 0.000 1.180 15 G CA 0.965 46.082 45.100 0.028 0.000 0.774 15 G HN 0.801 nan 8.290 nan 0.000 0.562 16 Y N 0.800 121.088 120.300 -0.021 0.000 2.165 16 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 16 Y C 3.191 179.091 175.900 0.001 0.000 1.155 16 Y CA 0.172 58.238 58.100 -0.057 0.000 1.164 16 Y CB -0.310 38.011 38.460 -0.231 0.000 0.978 16 Y HN 0.302 nan 8.280 nan 0.000 0.513 17 G N 0.382 109.257 108.800 0.125 0.000 2.418 17 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 17 G C 1.608 176.516 174.900 0.014 0.000 1.158 17 G CA 0.877 46.005 45.100 0.046 0.000 0.771 17 G HN 0.311 nan 8.290 nan 0.000 0.545 18 R N 0.386 120.891 120.500 0.008 0.000 2.096 18 R HA -0.041 4.299 4.340 -0.001 0.000 0.235 18 R C 2.576 178.812 176.300 -0.107 0.000 1.127 18 R CA 1.873 57.959 56.100 -0.024 0.000 0.968 18 R CB -0.491 29.822 30.300 0.020 0.000 0.861 18 R HN 0.363 nan 8.270 nan 0.000 0.440 19 V N 0.176 120.047 119.914 -0.071 0.000 2.548 19 V HA -0.124 3.995 4.120 -0.001 0.000 0.249 19 V C 2.121 178.105 176.094 -0.183 0.000 1.055 19 V CA 1.212 63.378 62.300 -0.224 0.000 1.065 19 V CB -0.109 31.604 31.823 -0.182 0.000 0.681 19 V HN 0.259 nan 8.190 nan 0.000 0.462 20 M N 0.287 119.901 119.600 0.024 0.000 2.086 20 M HA -0.121 4.358 4.480 -0.001 0.000 0.261 20 M C 2.448 178.720 176.300 -0.047 0.000 1.067 20 M CA 2.015 57.338 55.300 0.039 0.000 1.116 20 M CB -1.257 31.413 32.600 0.118 0.000 1.348 20 M HN 0.367 nan 8.290 nan 0.000 0.407 21 R N -0.263 120.198 120.500 -0.065 0.000 2.193 21 R HA -0.062 4.277 4.340 -0.001 0.000 0.229 21 R C 2.205 178.393 176.300 -0.186 0.000 1.110 21 R CA 1.260 57.338 56.100 -0.037 0.000 0.988 21 R CB -0.302 29.973 30.300 -0.042 0.000 0.871 21 R HN 0.400 nan 8.270 nan 0.000 0.458 22 A N 0.714 123.273 122.820 -0.434 0.000 1.903 22 A HA -0.012 4.307 4.320 -0.001 0.000 0.213 22 A C 1.995 179.257 177.584 -0.538 0.000 1.185 22 A CA 0.542 52.132 52.037 -0.745 0.000 0.628 22 A CB -0.146 17.738 19.000 -1.860 0.000 0.830 22 A HN 0.301 nan 8.150 nan 0.000 0.446 23 I N -0.848 119.464 120.570 -0.430 0.000 2.585 23 I HA -0.061 4.108 4.170 -0.001 0.000 0.254 23 I C 1.989 178.023 176.117 -0.140 0.000 1.129 23 I CA 0.734 61.894 61.300 -0.233 0.000 1.455 23 I CB 0.102 37.998 38.000 -0.173 0.000 1.111 23 I HN 0.121 nan 8.210 nan 0.000 0.433 24 V N 3.568 123.400 119.914 -0.136 0.000 2.233 24 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 24 V C -0.457 175.524 176.094 -0.189 0.000 1.050 24 V CA 2.520 64.745 62.300 -0.125 0.000 1.010 24 V CB -2.092 29.668 31.823 -0.105 0.000 0.637 24 V HN 0.401 nan 8.190 nan 0.000 0.444 25 P HA -0.094 nan 4.420 nan 0.000 0.225 25 P C 1.518 178.734 177.300 -0.140 0.000 1.156 25 P CA 1.155 64.108 63.100 -0.244 0.000 0.787 25 P CB -0.053 31.485 31.700 -0.270 0.000 0.802 26 R N -0.326 120.100 120.500 -0.123 0.000 2.090 26 R HA 0.085 4.424 4.340 -0.001 0.000 0.228 26 R C 2.395 178.656 176.300 -0.065 0.000 1.110 26 R CA 0.973 57.024 56.100 -0.081 0.000 0.973 26 R CB -0.526 29.736 30.300 -0.062 0.000 0.869 26 R HN 0.210 nan 8.270 nan 0.000 0.440 27 I N -0.190 120.347 120.570 -0.055 0.000 2.617 27 I HA -0.140 4.030 4.170 -0.001 0.000 0.256 27 I C 1.842 177.950 176.117 -0.014 0.000 1.167 27 I CA 0.658 61.949 61.300 -0.016 0.000 1.469 27 I CB -0.053 37.969 38.000 0.038 0.000 1.098 27 I HN 0.041 nan 8.210 nan 0.000 0.436 28 S N 1.329 117.007 115.700 -0.038 0.000 2.419 28 S HA -0.186 4.283 4.470 -0.001 0.000 0.235 28 S C 1.873 176.448 174.600 -0.041 0.000 1.019 28 S CA 1.430 59.609 58.200 -0.035 0.000 0.982 28 S CB -0.211 62.946 63.200 -0.072 0.000 0.789 28 S HN 0.553 nan 8.310 nan 0.000 0.490 29 K N 0.475 120.838 120.400 -0.062 0.000 2.400 29 K HA 0.338 4.657 4.320 -0.001 0.000 0.194 29 K C 1.819 178.355 176.600 -0.108 0.000 1.033 29 K CA 0.779 57.025 56.287 -0.069 0.000 1.021 29 K CB -0.013 32.449 32.500 -0.062 0.000 0.808 29 K HN 0.244 nan 8.250 nan 0.000 0.505 30 A N 1.165 123.887 122.820 -0.162 0.000 1.901 30 A HA 0.115 4.435 4.320 -0.001 0.000 0.210 30 A C 0.488 177.789 177.584 -0.471 0.000 1.208 30 A CA 0.457 52.278 52.037 -0.360 0.000 0.644 30 A CB -0.125 18.602 19.000 -0.456 0.000 0.863 30 A HN 0.260 nan 8.150 nan 0.000 0.454 31 H N -1.449 117.626 119.070 0.009 0.000 2.941 31 H HA 0.406 4.961 4.556 -0.001 0.000 0.344 31 H C -1.072 174.258 175.328 0.004 0.000 1.235 31 H CA -0.898 55.159 56.048 0.015 0.000 1.149 31 H CB 0.788 30.573 29.762 0.038 0.000 1.885 31 H HN 0.405 nan 8.280 nan 0.000 0.558 32 E N 1.795 122.089 120.200 0.157 0.000 2.129 32 E HA 0.322 4.671 4.350 -0.001 0.000 0.283 32 E C -0.758 175.873 176.600 0.052 0.000 1.080 32 E CA -0.475 55.965 56.400 0.066 0.000 0.867 32 E CB 0.538 30.256 29.700 0.030 0.000 1.056 32 E HN 0.319 nan 8.360 nan 0.000 0.404 33 V N 5.496 125.434 119.914 0.042 0.000 2.417 33 V HA 0.590 4.710 4.120 -0.001 0.000 0.291 33 V C -0.710 175.397 176.094 0.021 0.000 1.024 33 V CA -0.746 61.576 62.300 0.037 0.000 0.861 33 V CB 1.230 33.089 31.823 0.060 0.000 0.985 33 V HN 0.674 nan 8.190 nan 0.000 0.436 34 I N 6.285 126.861 120.570 0.010 0.000 2.465 34 I HA 0.769 4.938 4.170 -0.001 0.000 0.291 34 I C -1.021 175.184 176.117 0.146 0.000 1.014 34 I CA -0.273 61.045 61.300 0.031 0.000 1.093 34 I CB 2.129 40.028 38.000 -0.168 0.000 1.267 34 I HN 0.473 nan 8.210 nan 0.000 0.431 35 V N 7.599 127.639 119.914 0.209 0.000 2.370 35 V HA 0.322 4.441 4.120 -0.001 0.000 0.283 35 V C -0.486 175.774 176.094 0.277 0.000 1.023 35 V CA -0.374 62.059 62.300 0.222 0.000 0.857 35 V CB 1.166 33.088 31.823 0.164 0.000 0.985 35 V HN 0.675 nan 8.190 nan 0.000 0.443 36 F N 4.745 124.727 119.950 0.053 0.000 2.515 36 F HA 0.611 5.137 4.527 -0.001 0.000 0.353 36 F C 0.988 176.794 175.800 0.011 0.000 1.213 36 F CA -0.549 57.388 58.000 -0.106 0.000 1.194 36 F CB 0.143 38.964 39.000 -0.297 0.000 1.488 36 F HN 0.536 nan 8.300 nan 0.000 0.619 37 G N 7.510 116.275 108.800 -0.060 0.000 2.333 37 G HA2 0.439 4.399 3.960 -0.001 0.000 0.290 37 G HA3 0.439 4.399 3.960 -0.001 0.000 0.290 37 G C -0.344 174.481 174.900 -0.125 0.000 1.150 37 G CA -0.655 44.458 45.100 0.023 0.000 0.895 37 G HN 0.793 nan 8.290 nan 0.000 0.444 38 I N -0.248 120.259 120.570 -0.106 0.000 2.577 38 I HA 0.590 4.759 4.170 -0.001 0.000 0.305 38 I C 0.390 176.341 176.117 -0.276 0.000 0.986 38 I CA -1.132 59.968 61.300 -0.332 0.000 1.189 38 I CB 1.142 38.873 38.000 -0.448 0.000 1.355 38 I HN 0.859 nan 8.210 nan 0.000 0.476 39 H N 1.341 120.288 119.070 -0.206 0.000 2.899 39 H HA -0.130 4.425 4.556 -0.001 0.000 0.282 39 H C 0.525 175.836 175.328 -0.029 0.000 1.198 39 H CA 0.266 56.224 56.048 -0.149 0.000 1.140 39 H CB -1.595 28.106 29.762 -0.103 0.000 1.317 39 H HN 0.938 nan 8.280 nan 0.000 0.375 40 A N 0.198 122.955 122.820 -0.104 0.000 2.598 40 A HA 0.081 4.400 4.320 -0.001 0.000 0.239 40 A C 0.843 178.452 177.584 0.043 0.000 1.032 40 A CA 0.725 52.650 52.037 -0.187 0.000 0.760 40 A CB -0.097 18.438 19.000 -0.775 0.000 0.946 40 A HN 0.507 nan 8.150 nan 0.000 0.512 41 F N 1.507 121.406 119.950 -0.085 0.000 2.749 41 F HA 0.393 4.919 4.527 -0.001 0.000 0.300 41 F C 1.574 177.337 175.800 -0.062 0.000 1.103 41 F CA 0.991 58.954 58.000 -0.061 0.000 1.342 41 F CB 0.504 39.486 39.000 -0.030 0.000 1.098 41 F HN 0.910 nan 8.300 nan 0.000 0.586 42 G N -0.561 108.293 108.800 0.090 0.000 2.360 42 G HA2 0.156 4.116 3.960 -0.001 0.000 0.276 42 G HA3 0.156 4.116 3.960 -0.001 0.000 0.276 42 G C -1.313 173.625 174.900 0.063 0.000 1.256 42 G CA -1.137 43.995 45.100 0.054 0.000 0.890 42 G HN -0.283 nan 8.290 nan 0.000 0.486 43 R N 0.526 121.062 120.500 0.060 0.000 2.623 43 R HA 0.390 4.729 4.340 -0.001 0.000 0.271 43 R C 0.863 177.230 176.300 0.112 0.000 1.043 43 R CA 0.094 56.231 56.100 0.063 0.000 1.083 43 R CB 1.124 31.436 30.300 0.020 0.000 0.974 43 R HN 0.577 nan 8.270 nan 0.000 0.436 44 S N 0.729 116.492 115.700 0.104 0.000 2.573 44 S HA 0.005 4.474 4.470 -0.001 0.000 0.277 44 S C 1.171 175.670 174.600 -0.169 0.000 1.346 44 S CA -0.479 57.665 58.200 -0.094 0.000 1.034 44 S CB 0.856 64.004 63.200 -0.087 0.000 0.879 44 S HN 0.385 nan 8.310 nan 0.000 0.528 45 V N 3.763 123.456 119.914 -0.369 0.000 3.471 45 V HA 0.179 4.298 4.120 -0.001 0.000 0.258 45 V C 0.106 176.065 176.094 -0.225 0.000 1.192 45 V CA 0.564 62.682 62.300 -0.304 0.000 1.116 45 V CB -0.708 30.922 31.823 -0.322 0.000 0.792 45 V HN 0.878 nan 8.190 nan 0.000 0.459 46 H N -1.302 117.738 119.070 -0.049 0.000 2.458 46 H HA 0.547 5.102 4.556 -0.001 0.000 0.330 46 H C 1.011 176.333 175.328 -0.011 0.000 1.111 46 H CA 0.043 56.072 56.048 -0.031 0.000 1.245 46 H CB 1.761 31.502 29.762 -0.035 0.000 1.456 46 H HN 0.115 nan 8.280 nan 0.000 0.488 47 A N 2.575 125.465 122.820 0.118 0.000 1.970 47 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 47 A C 1.017 178.642 177.584 0.069 0.000 1.170 47 A CA 1.199 53.277 52.037 0.069 0.000 0.645 47 A CB -0.111 18.917 19.000 0.047 0.000 0.816 47 A HN 0.887 nan 8.150 nan 0.000 0.447 48 N N -1.620 117.125 118.700 0.075 0.000 2.167 48 N HA 0.247 4.987 4.740 -0.001 0.000 0.234 48 N C -0.465 175.075 175.510 0.049 0.000 1.312 48 N CA -0.185 52.896 53.050 0.052 0.000 0.861 48 N CB 1.071 39.576 38.487 0.030 0.000 1.217 48 N HN 0.554 nan 8.380 nan 0.000 0.504 49 I N -0.928 119.684 120.570 0.070 0.000 2.437 49 I HA 0.331 4.500 4.170 -0.001 0.000 0.298 49 I C 0.101 176.286 176.117 0.112 0.000 0.984 49 I CA -0.807 60.529 61.300 0.061 0.000 1.214 49 I CB 1.301 39.294 38.000 -0.011 0.000 1.365 49 I HN -0.050 nan 8.210 nan 0.000 0.469 50 E N 5.586 125.849 120.200 0.105 0.000 2.220 50 E HA 0.086 4.435 4.350 -0.001 0.000 0.272 50 E C -0.808 175.906 176.600 0.191 0.000 1.099 50 E CA -0.066 56.423 56.400 0.148 0.000 0.907 50 E CB 0.438 30.223 29.700 0.141 0.000 1.022 50 E HN 0.752 nan 8.360 nan 0.000 0.428 51 E N 5.558 125.878 120.200 0.199 0.000 2.141 51 E HA 0.150 4.500 4.350 -0.001 0.000 0.259 51 E C -1.467 175.278 176.600 0.241 0.000 0.883 51 E CA -0.781 55.736 56.400 0.195 0.000 0.744 51 E CB 0.608 30.355 29.700 0.079 0.000 1.150 51 E HN 0.454 nan 8.360 nan 0.000 0.420 52 F N 5.175 125.187 119.950 0.102 0.000 2.438 52 F HA 0.125 4.651 4.527 -0.001 0.000 0.356 52 F C 0.062 175.795 175.800 -0.112 0.000 1.099 52 F CA -0.745 57.269 58.000 0.022 0.000 1.185 52 F CB 0.731 39.710 39.000 -0.034 0.000 1.115 52 F HN 0.401 nan 8.300 nan 0.000 0.526 53 D N 6.107 126.127 120.400 -0.634 0.000 2.411 53 D HA 0.203 4.842 4.640 -0.001 0.000 0.225 53 D C 0.558 176.301 176.300 -0.928 0.000 1.156 53 D CA -0.105 53.510 54.000 -0.642 0.000 0.874 53 D CB 1.486 41.961 40.800 -0.542 0.000 1.034 53 D HN 0.683 nan 8.370 nan 0.000 0.502 54 A N 3.723 126.067 122.820 -0.794 0.000 1.930 54 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 54 A C 2.112 179.322 177.584 -0.623 0.000 1.175 54 A CA 1.390 53.002 52.037 -0.709 0.000 0.627 54 A CB -0.512 17.982 19.000 -0.842 0.000 0.815 54 A HN 0.709 nan 8.150 nan 0.000 0.443 55 Q N -0.710 118.764 119.800 -0.543 0.000 2.020 55 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 55 Q C 2.232 177.869 176.000 -0.606 0.000 0.982 55 Q CA 2.423 57.910 55.803 -0.526 0.000 0.838 55 Q CB -0.364 28.152 28.738 -0.370 0.000 0.899 55 Q HN 0.674 nan 8.270 nan 0.000 0.423 56 T N -1.016 113.268 114.554 -0.450 0.000 2.867 56 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 56 T C 1.697 176.169 174.700 -0.381 0.000 1.057 56 T CA 1.258 63.182 62.100 -0.293 0.000 1.136 56 T CB -0.265 68.491 68.868 -0.187 0.000 0.874 56 T HN 0.396 nan 8.240 nan 0.000 0.466 57 A N 1.602 124.075 122.820 -0.579 0.000 1.902 57 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 57 A C 2.274 179.409 177.584 -0.747 0.000 1.181 57 A CA 1.935 53.617 52.037 -0.591 0.000 0.623 57 A CB -0.872 17.752 19.000 -0.627 0.000 0.818 57 A HN 0.841 nan 8.150 nan 0.000 0.443 58 E N -0.556 119.025 120.200 -1.031 0.000 2.110 58 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 58 E C 1.652 178.023 176.600 -0.382 0.000 0.988 58 E CA 1.564 57.513 56.400 -0.752 0.000 0.804 58 E CB -0.435 28.926 29.700 -0.564 0.000 0.745 58 E HN 0.830 nan 8.360 nan 0.000 0.458 59 H N -0.249 118.680 119.070 -0.235 0.000 2.357 59 H HA -0.049 4.506 4.556 -0.001 0.000 0.301 59 H C 2.284 177.542 175.328 -0.117 0.000 1.082 59 H CA 1.281 57.240 56.048 -0.148 0.000 1.342 59 H CB 0.207 29.879 29.762 -0.150 0.000 1.389 59 H HN 0.012 nan 8.280 nan 0.000 0.511 60 V N 0.821 120.712 119.914 -0.038 0.000 2.392 60 V HA -0.246 3.873 4.120 -0.001 0.000 0.249 60 V C 2.237 178.325 176.094 -0.010 0.000 1.059 60 V CA 1.680 63.959 62.300 -0.034 0.000 1.051 60 V CB -0.324 31.460 31.823 -0.065 0.000 0.658 60 V HN 0.391 nan 8.190 nan 0.000 0.455 61 R N -0.459 120.028 120.500 -0.021 0.000 2.313 61 R HA 0.083 4.422 4.340 -0.001 0.000 0.199 61 R C 1.643 177.970 176.300 0.046 0.000 0.958 61 R CA 0.706 56.829 56.100 0.037 0.000 1.047 61 R CB -0.073 30.284 30.300 0.094 0.000 0.955 61 R HN 0.639 nan 8.270 nan 0.000 0.481 62 G N 1.164 109.985 108.800 0.036 0.000 2.160 62 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.251 62 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.251 62 G C 0.022 174.960 174.900 0.063 0.000 1.008 62 G CA 0.128 45.258 45.100 0.050 0.000 0.724 62 G HN 0.197 nan 8.290 nan 0.000 0.514 63 L N 0.415 121.675 121.223 0.061 0.000 2.375 63 L HA 0.557 4.896 4.340 -0.001 0.000 0.268 63 L C 0.296 177.208 176.870 0.071 0.000 1.058 63 L CA -1.006 53.883 54.840 0.081 0.000 0.803 63 L CB 1.184 43.318 42.059 0.126 0.000 1.212 63 L HN 0.371 nan 8.230 nan 0.000 0.451 64 N N 0.813 119.566 118.700 0.088 0.000 2.540 64 N HA 0.255 4.994 4.740 -0.001 0.000 0.275 64 N C -1.103 174.478 175.510 0.118 0.000 1.053 64 N CA -0.572 52.530 53.050 0.088 0.000 0.876 64 N CB 1.895 40.440 38.487 0.096 0.000 1.284 64 N HN 0.657 nan 8.380 nan 0.000 0.518 65 E N 1.177 121.454 120.200 0.128 0.000 3.157 65 E HA 0.077 4.426 4.350 -0.001 0.000 0.203 65 E C -0.462 176.291 176.600 0.255 0.000 0.982 65 E CA -0.211 56.319 56.400 0.215 0.000 1.217 65 E CB 0.423 30.270 29.700 0.245 0.000 1.123 65 E HN 0.512 nan 8.360 nan 0.000 0.457 66 Q N -0.837 119.073 119.800 0.183 0.000 2.480 66 Q HA -0.285 4.054 4.340 -0.001 0.000 0.265 66 Q C 0.841 176.874 176.000 0.055 0.000 1.072 66 Q CA 0.617 56.526 55.803 0.175 0.000 1.018 66 Q CB -1.711 27.243 28.738 0.360 0.000 1.433 66 Q HN 0.720 nan 8.270 nan 0.000 0.513 67 G N -1.545 107.223 108.800 -0.053 0.000 2.179 67 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 67 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 67 G C 0.279 174.914 174.900 -0.441 0.000 0.977 67 G CA 0.492 45.468 45.100 -0.207 0.000 0.641 67 G HN 0.415 nan 8.290 nan 0.000 0.533 68 F N -1.639 118.160 119.950 -0.252 0.000 2.416 68 F HA 0.291 4.817 4.527 -0.001 0.000 0.296 68 F C 1.620 177.360 175.800 -0.099 0.000 1.099 68 F CA 0.758 58.523 58.000 -0.391 0.000 1.427 68 F CB -0.038 38.330 39.000 -1.054 0.000 1.079 68 F HN 0.260 nan 8.300 nan 0.000 0.536 69 Y N 0.192 120.467 120.300 -0.041 0.000 3.168 69 Y HA -0.377 4.172 4.550 -0.001 0.000 0.207 69 Y C 0.695 176.774 175.900 0.298 0.000 1.280 69 Y CA -0.505 57.675 58.100 0.132 0.000 1.235 69 Y CB -2.322 36.230 38.460 0.153 0.000 1.370 69 Y HN 0.308 nan 8.280 nan 0.000 0.537 70 Y N -1.022 119.453 120.300 0.292 0.000 2.181 70 Y HA -0.348 4.201 4.550 -0.001 0.000 0.284 70 Y C 2.381 178.271 175.900 -0.015 0.000 1.179 70 Y CA 1.655 59.812 58.100 0.095 0.000 1.179 70 Y CB -0.444 37.986 38.460 -0.050 0.000 0.973 70 Y HN 0.348 nan 8.280 nan 0.000 0.519 71 S N -0.620 115.146 115.700 0.109 0.000 2.515 71 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 71 S C 2.038 176.476 174.600 -0.269 0.000 0.987 71 S CA 0.843 59.036 58.200 -0.011 0.000 0.936 71 S CB -0.267 62.992 63.200 0.099 0.000 0.766 71 S HN 0.647 nan 8.310 nan 0.000 0.528 72 G N 0.679 108.994 108.800 -0.808 0.000 2.796 72 G HA2 0.112 4.071 3.960 -0.001 0.000 0.210 72 G HA3 0.112 4.071 3.960 -0.001 0.000 0.210 72 G C 1.151 175.864 174.900 -0.311 0.000 1.146 72 G CA -0.150 44.399 45.100 -0.918 0.000 0.779 72 G HN 0.375 nan 8.290 nan 0.000 0.535 73 L N 1.173 122.200 121.223 -0.326 0.000 2.017 73 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 73 L C 2.861 179.638 176.870 -0.154 0.000 1.073 73 L CA 2.309 56.884 54.840 -0.441 0.000 0.745 73 L CB -0.724 41.046 42.059 -0.481 0.000 0.894 73 L HN 0.202 nan 8.230 nan 0.000 0.432 74 S N -0.882 114.771 115.700 -0.080 0.000 2.359 74 S HA -0.299 4.170 4.470 -0.001 0.000 0.224 74 S C 2.094 176.690 174.600 -0.007 0.000 1.035 74 S CA 1.770 59.955 58.200 -0.025 0.000 1.018 74 S CB -0.461 62.735 63.200 -0.007 0.000 0.876 74 S HN 0.651 nan 8.310 nan 0.000 0.448 75 E N -0.898 119.301 120.200 -0.001 0.000 2.077 75 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 75 E C 1.917 178.526 176.600 0.016 0.000 0.989 75 E CA 1.221 57.626 56.400 0.009 0.000 0.800 75 E CB -0.386 29.331 29.700 0.027 0.000 0.746 75 E HN 0.641 nan 8.360 nan 0.000 0.452 76 F N 1.223 121.097 119.950 -0.126 0.000 2.126 76 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 76 F C 1.997 177.753 175.800 -0.072 0.000 1.096 76 F CA 1.527 59.453 58.000 -0.125 0.000 1.255 76 F CB -0.071 38.851 39.000 -0.130 0.000 0.997 76 F HN 0.018 nan 8.300 nan 0.000 0.479 77 I N -0.235 120.349 120.570 0.023 0.000 2.286 77 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 77 I C 2.021 178.059 176.117 -0.133 0.000 1.104 77 I CA 1.293 62.560 61.300 -0.055 0.000 1.397 77 I CB -0.552 37.454 38.000 0.010 0.000 1.072 77 I HN 0.015 nan 8.210 nan 0.000 0.417 78 D N 0.308 120.658 120.400 -0.084 0.000 2.182 78 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 78 D C 2.269 178.469 176.300 -0.167 0.000 0.986 78 D CA 1.128 55.078 54.000 -0.082 0.000 0.847 78 D CB 0.123 40.902 40.800 -0.034 0.000 0.942 78 D HN 0.149 nan 8.370 nan 0.000 0.467 79 V N -0.351 119.426 119.914 -0.228 0.000 2.374 79 V HA -0.140 3.980 4.120 -0.001 0.000 0.241 79 V C 1.931 177.805 176.094 -0.367 0.000 1.034 79 V CA 1.262 63.381 62.300 -0.302 0.000 1.037 79 V CB -0.403 31.198 31.823 -0.370 0.000 0.682 79 V HN 0.195 nan 8.190 nan 0.000 0.463 80 H N 0.365 119.199 119.070 -0.393 0.000 2.457 80 H HA 0.014 4.569 4.556 -0.001 0.000 0.294 80 H C 0.578 175.683 175.328 -0.372 0.000 1.064 80 H CA 0.497 56.310 56.048 -0.393 0.000 1.330 80 H CB 0.030 29.481 29.762 -0.519 0.000 1.395 80 H HN 0.298 nan 8.280 nan 0.000 0.541 81 K N 0.508 120.661 120.400 -0.412 0.000 3.689 81 K HA -0.129 4.190 4.320 -0.001 0.000 0.276 81 K C -2.768 173.551 176.600 -0.468 0.000 0.932 81 K CA 0.128 55.902 56.287 -0.855 0.000 0.758 81 K CB -1.042 31.121 32.500 -0.562 0.000 1.500 81 K HN 0.418 nan 8.250 nan 0.000 0.448 82 P HA 0.032 nan 4.420 nan 0.000 0.274 82 P C 0.154 177.506 177.300 0.087 0.000 1.237 82 P CA -0.139 62.924 63.100 -0.063 0.000 0.793 82 P CB 0.678 32.340 31.700 -0.063 0.000 0.977 83 D N 0.386 120.781 120.400 -0.008 0.000 2.162 83 D HA 0.068 4.707 4.640 -0.001 0.000 0.203 83 D C 0.785 177.028 176.300 -0.096 0.000 0.967 83 D CA 1.434 55.412 54.000 -0.036 0.000 0.840 83 D CB 0.330 41.072 40.800 -0.096 0.000 0.972 83 D HN 0.355 nan 8.370 nan 0.000 0.482 84 I N 0.467 120.946 120.570 -0.151 0.000 2.686 84 I HA 0.190 4.359 4.170 -0.001 0.000 0.295 84 I C -1.025 174.979 176.117 -0.188 0.000 1.114 84 I CA -0.802 60.355 61.300 -0.238 0.000 1.038 84 I CB 3.384 41.097 38.000 -0.478 0.000 1.238 84 I HN -0.395 nan 8.210 nan 0.000 0.420 85 V N 5.971 125.788 119.914 -0.161 0.000 2.409 85 V HA 0.415 4.535 4.120 -0.001 0.000 0.291 85 V C -0.204 175.824 176.094 -0.109 0.000 1.020 85 V CA -0.505 61.730 62.300 -0.108 0.000 0.848 85 V CB 1.745 33.530 31.823 -0.064 0.000 0.990 85 V HN 0.672 nan 8.190 nan 0.000 0.430 86 M N 6.829 126.392 119.600 -0.061 0.000 2.149 86 M HA 0.608 5.087 4.480 -0.001 0.000 0.342 86 M C -1.415 174.931 176.300 0.077 0.000 1.068 86 M CA -0.364 54.954 55.300 0.030 0.000 0.991 86 M CB 0.886 33.563 32.600 0.128 0.000 1.596 86 M HN 0.542 nan 8.290 nan 0.000 0.439 87 I N 5.886 126.512 120.570 0.093 0.000 2.330 87 I HA 0.238 4.407 4.170 -0.001 0.000 0.289 87 I C -1.249 175.007 176.117 0.231 0.000 1.001 87 I CA -0.613 60.743 61.300 0.093 0.000 1.193 87 I CB 1.105 39.120 38.000 0.024 0.000 1.345 87 I HN 0.673 nan 8.210 nan 0.000 0.461 88 Y N 7.754 128.086 120.300 0.053 0.000 2.575 88 Y HA 0.523 5.073 4.550 -0.001 0.000 0.326 88 Y C -0.661 175.140 175.900 -0.166 0.000 0.979 88 Y CA -0.361 57.736 58.100 -0.006 0.000 1.286 88 Y CB 0.766 39.260 38.460 0.057 0.000 1.093 88 Y HN 0.769 nan 8.280 nan 0.000 0.501 89 N N 2.177 120.824 118.700 -0.089 0.000 3.395 89 N HA 0.093 4.832 4.740 -0.001 0.000 0.293 89 N C -1.952 173.562 175.510 0.006 0.000 1.489 89 N CA -0.655 52.286 53.050 -0.182 0.000 0.871 89 N CB 0.906 39.459 38.487 0.109 0.000 1.649 89 N HN 0.666 nan 8.380 nan 0.000 0.501 90 D N -0.671 119.798 120.400 0.115 0.000 2.377 90 D HA 0.289 4.928 4.640 -0.001 0.000 0.245 90 D C -2.034 174.287 176.300 0.034 0.000 1.196 90 D CA -1.182 52.876 54.000 0.096 0.000 0.962 90 D CB 0.296 41.172 40.800 0.127 0.000 1.127 90 D HN 0.223 nan 8.370 nan 0.000 0.471 91 P HA -0.036 nan 4.420 nan 0.000 0.220 91 P C 1.268 178.488 177.300 -0.133 0.000 1.148 91 P CA 0.904 63.944 63.100 -0.100 0.000 0.803 91 P CB 0.108 31.777 31.700 -0.051 0.000 0.782 92 I N -1.348 119.183 120.570 -0.067 0.000 2.233 92 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 92 I C 2.131 178.169 176.117 -0.131 0.000 1.093 92 I CA 1.259 62.510 61.300 -0.083 0.000 1.380 92 I CB -0.593 37.378 38.000 -0.048 0.000 1.067 92 I HN -0.178 nan 8.210 nan 0.000 0.413 93 V N 1.255 121.112 119.914 -0.095 0.000 2.295 93 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 93 V C 2.330 178.405 176.094 -0.032 0.000 1.049 93 V CA 1.872 64.097 62.300 -0.126 0.000 1.024 93 V CB -0.405 31.430 31.823 0.021 0.000 0.648 93 V HN 0.317 nan 8.190 nan 0.000 0.447 94 I N 0.693 121.273 120.570 0.017 0.000 2.151 94 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 94 I C 2.600 178.652 176.117 -0.109 0.000 1.080 94 I CA 1.846 63.153 61.300 0.011 0.000 1.339 94 I CB -0.936 37.004 38.000 -0.100 0.000 1.039 94 I HN 0.426 nan 8.210 nan 0.000 0.409 95 G N 0.758 109.420 108.800 -0.230 0.000 2.440 95 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 95 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 95 G C 1.433 176.319 174.900 -0.024 0.000 1.154 95 G CA 0.898 45.885 45.100 -0.190 0.000 0.767 95 G HN 0.317 nan 8.290 nan 0.000 0.552 96 N N 0.019 118.585 118.700 -0.223 0.000 2.120 96 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 96 N C 1.910 177.189 175.510 -0.386 0.000 1.024 96 N CA 1.029 53.767 53.050 -0.519 0.000 0.852 96 N CB -0.525 37.255 38.487 -1.178 0.000 1.003 96 N HN 0.548 nan 8.380 nan 0.000 0.424 97 Y N 1.150 121.403 120.300 -0.077 0.000 2.200 97 Y HA -0.007 4.542 4.550 -0.001 0.000 0.290 97 Y C 2.310 178.186 175.900 -0.040 0.000 1.137 97 Y CA 0.461 58.578 58.100 0.029 0.000 1.163 97 Y CB -0.184 38.314 38.460 0.062 0.000 0.988 97 Y HN -0.025 nan 8.280 nan 0.000 0.518 98 L N -0.850 120.418 121.223 0.076 0.000 2.131 98 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 98 L C 2.252 179.160 176.870 0.063 0.000 1.092 98 L CA 0.658 55.489 54.840 -0.015 0.000 0.759 98 L CB -0.424 41.536 42.059 -0.165 0.000 0.903 98 L HN 0.292 nan 8.230 nan 0.000 0.435 99 L N -0.047 121.222 121.223 0.076 0.000 2.131 99 L HA 0.013 4.352 4.340 -0.001 0.000 0.206 99 L C 2.587 179.461 176.870 0.006 0.000 1.087 99 L CA 1.790 56.649 54.840 0.032 0.000 0.767 99 L CB -0.676 41.368 42.059 -0.025 0.000 0.917 99 L HN 0.091 nan 8.230 nan 0.000 0.441 100 A N 0.344 123.164 122.820 0.000 0.000 1.972 100 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 100 A C 2.125 179.732 177.584 0.040 0.000 1.169 100 A CA 1.886 53.939 52.037 0.027 0.000 0.635 100 A CB -0.723 18.330 19.000 0.090 0.000 0.810 100 A HN 0.657 nan 8.150 nan 0.000 0.446 101 M N -1.305 118.325 119.600 0.051 0.000 2.563 101 M HA 0.264 4.744 4.480 -0.001 0.000 0.231 101 M C 1.436 177.767 176.300 0.052 0.000 1.136 101 M CA 0.800 56.123 55.300 0.039 0.000 1.026 101 M CB -0.389 32.227 32.600 0.026 0.000 1.597 101 M HN 0.138 nan 8.290 nan 0.000 0.495 102 G N 1.933 110.766 108.800 0.055 0.000 2.471 102 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.219 102 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.219 102 G C 1.094 176.015 174.900 0.035 0.000 1.125 102 G CA 0.367 45.505 45.100 0.062 0.000 0.775 102 G HN 0.410 nan 8.290 nan 0.000 0.548 103 K N -0.306 120.108 120.400 0.024 0.000 2.498 103 K HA 0.282 4.601 4.320 -0.001 0.000 0.207 103 K C -0.010 176.601 176.600 0.019 0.000 1.033 103 K CA -0.456 55.840 56.287 0.016 0.000 1.138 103 K CB 0.120 32.626 32.500 0.009 0.000 0.860 103 K HN 0.169 nan 8.250 nan 0.000 0.490 104 C N 0.025 119.341 119.300 0.026 0.000 2.593 104 C HA 0.179 4.638 4.460 -0.001 0.000 0.409 104 C C 1.794 176.804 174.990 0.033 0.000 1.304 104 C CA -0.072 58.964 59.018 0.031 0.000 2.007 104 C CB 0.209 27.972 27.740 0.038 0.000 2.614 104 C HN 0.608 nan 8.230 nan 0.000 0.585 105 S N 1.110 116.835 115.700 0.041 0.000 2.439 105 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 105 S C 0.352 174.989 174.600 0.061 0.000 1.029 105 S CA 0.449 58.672 58.200 0.039 0.000 0.946 105 S CB -0.367 62.852 63.200 0.032 0.000 0.797 105 S HN 0.903 nan 8.310 nan 0.000 0.504 106 H N 2.552 121.608 119.070 -0.022 0.000 2.722 106 H HA 0.280 4.836 4.556 -0.001 0.000 0.328 106 H C 0.158 175.473 175.328 -0.021 0.000 1.067 106 H CA -0.014 56.017 56.048 -0.027 0.000 1.447 106 H CB 0.337 30.077 29.762 -0.037 0.000 1.469 106 H HN -0.027 nan 8.280 nan 0.000 0.544 107 R N 4.323 124.554 120.500 -0.448 0.000 2.248 107 R HA 0.149 4.488 4.340 -0.001 0.000 0.337 107 R C -0.423 175.561 176.300 -0.526 0.000 1.085 107 R CA -0.051 55.834 56.100 -0.358 0.000 0.934 107 R CB 0.439 30.601 30.300 -0.230 0.000 1.034 107 R HN 0.596 nan 8.270 nan 0.000 0.465 108 T N 2.303 116.690 114.554 -0.278 0.000 2.908 108 T HA 0.325 4.674 4.350 -0.001 0.000 0.290 108 T C -0.729 173.915 174.700 -0.094 0.000 1.034 108 T CA -0.853 61.138 62.100 -0.182 0.000 1.010 108 T CB 1.131 70.009 68.868 0.017 0.000 1.068 108 T HN 0.344 nan 8.240 nan 0.000 0.481 109 K N 3.270 123.612 120.400 -0.096 0.000 2.297 109 K HA 0.513 4.832 4.320 -0.001 0.000 0.286 109 K C -0.454 176.089 176.600 -0.094 0.000 1.053 109 K CA -0.166 56.068 56.287 -0.089 0.000 0.940 109 K CB 0.731 33.161 32.500 -0.116 0.000 1.019 109 K HN 0.460 nan 8.250 nan 0.000 0.475 110 I N 3.022 123.561 120.570 -0.052 0.000 2.377 110 I HA 0.255 4.424 4.170 -0.001 0.000 0.293 110 I C -0.570 175.528 176.117 -0.032 0.000 0.987 110 I CA -1.183 60.090 61.300 -0.045 0.000 1.185 110 I CB 1.692 39.687 38.000 -0.009 0.000 1.341 110 I HN 0.195 nan 8.210 nan 0.000 0.455 111 V N 7.057 126.946 119.914 -0.041 0.000 2.448 111 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 111 V C 0.033 176.207 176.094 0.133 0.000 1.025 111 V CA -0.626 61.712 62.300 0.063 0.000 0.859 111 V CB 1.845 33.706 31.823 0.062 0.000 0.988 111 V HN 0.471 nan 8.190 nan 0.000 0.431 112 L N 4.768 126.104 121.223 0.188 0.000 2.292 112 L HA 0.447 4.786 4.340 -0.001 0.000 0.284 112 L C -0.919 176.154 176.870 0.338 0.000 1.065 112 L CA -0.613 54.352 54.840 0.208 0.000 0.806 112 L CB 0.860 43.007 42.059 0.147 0.000 1.175 112 L HN 0.588 nan 8.230 nan 0.000 0.431 113 Y N 4.051 124.452 120.300 0.168 0.000 2.575 113 Y HA 0.420 4.969 4.550 -0.001 0.000 0.326 113 Y C -0.477 175.545 175.900 0.204 0.000 0.979 113 Y CA -1.437 56.754 58.100 0.152 0.000 1.286 113 Y CB 0.800 39.281 38.460 0.035 0.000 1.093 113 Y HN 0.207 nan 8.280 nan 0.000 0.501 114 V N 4.554 124.633 119.914 0.275 0.000 2.465 114 V HA 0.190 4.309 4.120 -0.001 0.000 0.279 114 V C -0.024 176.086 176.094 0.026 0.000 1.045 114 V CA -0.878 61.514 62.300 0.152 0.000 0.938 114 V CB 1.454 33.435 31.823 0.262 0.000 0.986 114 V HN 0.592 nan 8.190 nan 0.000 0.467 115 D N 4.598 125.000 120.400 0.002 0.000 2.339 115 D HA 0.440 5.079 4.640 -0.001 0.000 0.241 115 D C -0.645 175.590 176.300 -0.109 0.000 1.183 115 D CA 0.082 54.076 54.000 -0.010 0.000 0.859 115 D CB 0.484 41.372 40.800 0.146 0.000 1.067 115 D HN 0.476 nan 8.370 nan 0.000 0.484 116 L N 3.791 124.778 121.223 -0.393 0.000 2.346 116 L HA 0.440 4.779 4.340 -0.001 0.000 0.276 116 L C 0.643 177.000 176.870 -0.854 0.000 1.006 116 L CA -0.849 53.577 54.840 -0.690 0.000 0.817 116 L CB 2.230 43.613 42.059 -1.126 0.000 1.272 116 L HN 0.249 nan 8.230 nan 0.000 0.421 117 V N 0.192 119.842 119.914 -0.440 0.000 3.480 117 V HA 0.206 4.325 4.120 -0.001 0.000 0.263 117 V C 0.223 176.443 176.094 0.210 0.000 1.442 117 V CA 0.547 62.820 62.300 -0.046 0.000 1.053 117 V CB 1.433 33.281 31.823 0.042 0.000 0.846 117 V HN 0.776 nan 8.190 nan 0.000 0.440 118 S N 0.051 115.848 115.700 0.161 0.000 2.570 118 S HA 0.539 5.009 4.470 -0.001 0.000 0.286 118 S C -0.740 174.158 174.600 0.496 0.000 1.099 118 S CA -0.757 57.668 58.200 0.376 0.000 0.913 118 S CB 2.313 65.672 63.200 0.265 0.000 1.085 118 S HN 0.214 nan 8.310 nan 0.000 0.480 119 K N 1.345 122.075 120.400 0.549 0.000 2.219 119 K HA 0.253 4.572 4.320 -0.001 0.000 0.258 119 K C -0.253 176.588 176.600 0.402 0.000 1.008 119 K CA -0.294 56.272 56.287 0.464 0.000 0.928 119 K CB 0.055 32.744 32.500 0.314 0.000 0.983 119 K HN 0.582 nan 8.250 nan 0.000 0.484 120 N N 0.481 119.448 118.700 0.444 0.000 2.758 120 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 120 N C -0.234 175.517 175.510 0.402 0.000 1.076 120 N CA 0.800 54.120 53.050 0.450 0.000 0.696 120 N CB -1.773 36.900 38.487 0.310 0.000 0.979 120 N HN 0.632 nan 8.380 nan 0.000 0.550 121 I N -2.393 118.410 120.570 0.388 0.000 3.045 121 I HA 0.030 4.200 4.170 -0.001 0.000 0.288 121 I C 0.964 177.222 176.117 0.235 0.000 1.238 121 I CA -0.321 61.125 61.300 0.243 0.000 1.396 121 I CB 0.553 38.649 38.000 0.160 0.000 1.355 121 I HN 0.049 nan 8.210 nan 0.000 0.601 122 R N 2.978 123.533 120.500 0.092 0.000 2.523 122 R HA -0.063 4.276 4.340 -0.001 0.000 0.281 122 R C 0.979 177.074 176.300 -0.343 0.000 0.969 122 R CA 0.297 56.363 56.100 -0.057 0.000 1.093 122 R CB 0.380 30.657 30.300 -0.039 0.000 0.917 122 R HN 0.714 nan 8.270 nan 0.000 0.408 123 E N 1.922 121.680 120.200 -0.737 0.000 2.160 123 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 123 E C 1.105 177.250 176.600 -0.759 0.000 0.991 123 E CA 1.553 57.011 56.400 -1.570 0.000 0.810 123 E CB -0.154 28.877 29.700 -1.115 0.000 0.742 123 E HN 0.643 nan 8.360 nan 0.000 0.466 124 N N 1.057 119.567 118.700 -0.315 0.000 2.571 124 N HA -0.105 4.635 4.740 -0.001 0.000 0.189 124 N C 1.125 176.730 175.510 0.159 0.000 1.154 124 N CA 0.669 53.698 53.050 -0.036 0.000 0.907 124 N CB 0.043 38.518 38.487 -0.019 0.000 0.977 124 N HN 0.291 nan 8.380 nan 0.000 0.449 125 L N -1.689 119.556 121.223 0.038 0.000 2.590 125 L HA 0.241 4.580 4.340 -0.001 0.000 0.227 125 L C 1.431 178.285 176.870 -0.026 0.000 1.099 125 L CA -0.300 54.539 54.840 -0.001 0.000 0.872 125 L CB -0.139 41.919 42.059 -0.003 0.000 1.088 125 L HN 0.016 nan 8.230 nan 0.000 0.479 126 W N 1.034 122.303 121.300 -0.051 0.000 2.425 126 W HA -0.131 4.528 4.660 -0.001 0.000 0.277 126 W C 2.373 178.958 176.519 0.110 0.000 1.231 126 W CA -0.091 57.299 57.345 0.075 0.000 1.248 126 W CB -1.058 28.478 29.460 0.127 0.000 1.117 126 W HN 0.432 nan 8.180 nan 0.000 0.568 127 W N 2.175 123.641 121.300 0.277 0.000 2.341 127 W HA -0.231 4.428 4.660 -0.001 0.000 0.283 127 W C 1.706 178.300 176.519 0.126 0.000 1.215 127 W CA 1.574 59.031 57.345 0.186 0.000 1.211 127 W CB -1.748 27.782 29.460 0.116 0.000 1.131 127 W HN 0.119 nan 8.180 nan 0.000 0.552 128 I N -1.503 118.604 120.570 -0.771 0.000 2.361 128 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 128 I C 2.182 178.046 176.117 -0.421 0.000 1.133 128 I CA 1.684 62.475 61.300 -0.848 0.000 1.413 128 I CB -1.270 36.014 38.000 -1.194 0.000 1.073 128 I HN -0.233 nan 8.210 nan 0.000 0.424 129 F N 2.047 122.002 119.950 0.008 0.000 2.502 129 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 129 F C 2.203 178.081 175.800 0.131 0.000 1.111 129 F CA 0.937 58.988 58.000 0.085 0.000 1.445 129 F CB -0.191 38.873 39.000 0.106 0.000 1.081 129 F HN 0.287 nan 8.300 nan 0.000 0.558 130 S N -2.426 113.447 115.700 0.288 0.000 2.846 130 S HA 0.128 4.597 4.470 -0.001 0.000 0.249 130 S C -0.051 174.692 174.600 0.239 0.000 1.028 130 S CA -0.572 57.776 58.200 0.248 0.000 1.043 130 S CB -1.106 62.236 63.200 0.238 0.000 0.990 130 S HN 0.363 nan 8.310 nan 0.000 0.564 131 H N 3.091 122.260 119.070 0.165 0.000 2.928 131 H HA 0.240 4.796 4.556 -0.001 0.000 0.338 131 H C -1.740 173.657 175.328 0.116 0.000 1.047 131 H CA -0.540 55.615 56.048 0.180 0.000 1.435 131 H CB 0.800 30.671 29.762 0.181 0.000 1.428 131 H HN -0.012 nan 8.280 nan 0.000 0.590 132 P HA -0.142 nan 4.420 nan 0.000 0.218 132 P C 0.512 177.814 177.300 0.003 0.000 1.148 132 P CA 1.696 64.722 63.100 -0.122 0.000 0.822 132 P CB 0.230 31.805 31.700 -0.209 0.000 0.784 133 K N -1.052 119.429 120.400 0.134 0.000 2.418 133 K HA 0.080 4.399 4.320 -0.001 0.000 0.195 133 K C 0.337 177.033 176.600 0.160 0.000 1.035 133 K CA 0.214 56.613 56.287 0.187 0.000 1.003 133 K CB -0.026 32.643 32.500 0.282 0.000 0.793 133 K HN 0.020 nan 8.250 nan 0.000 0.494 134 V N 1.633 121.673 119.914 0.210 0.000 2.530 134 V HA -0.003 4.117 4.120 -0.001 0.000 0.282 134 V C 0.944 177.095 176.094 0.094 0.000 1.048 134 V CA 0.128 62.507 62.300 0.132 0.000 0.997 134 V CB 1.627 33.538 31.823 0.147 0.000 0.987 134 V HN -0.060 nan 8.190 nan 0.000 0.477 135 V N 3.579 123.526 119.914 0.056 0.000 3.604 135 V HA 0.508 4.628 4.120 -0.001 0.000 0.277 135 V C 0.781 176.898 176.094 0.038 0.000 1.399 135 V CA 0.951 63.265 62.300 0.023 0.000 1.034 135 V CB 0.606 32.405 31.823 -0.039 0.000 0.824 135 V HN 0.953 nan 8.190 nan 0.000 0.439 136 G N -0.716 108.144 108.800 0.101 0.000 2.646 136 G HA2 0.589 4.548 3.960 -0.001 0.000 0.291 136 G HA3 0.589 4.548 3.960 -0.001 0.000 0.291 136 G C -2.113 172.996 174.900 0.347 0.000 1.445 136 G CA -0.348 44.904 45.100 0.254 0.000 0.814 136 G HN -0.149 nan 8.290 nan 0.000 0.495 137 V N 1.084 121.253 119.914 0.424 0.000 2.709 137 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 137 V C -0.171 176.091 176.094 0.281 0.000 1.062 137 V CA -0.538 61.972 62.300 0.350 0.000 0.901 137 V CB 1.829 33.852 31.823 0.334 0.000 1.003 137 V HN 0.762 nan 8.190 nan 0.000 0.425 138 M N 3.778 123.542 119.600 0.274 0.000 2.364 138 M HA 0.835 5.314 4.480 -0.001 0.000 0.334 138 M C -0.246 176.254 176.300 0.335 0.000 1.107 138 M CA -0.404 54.986 55.300 0.149 0.000 0.988 138 M CB 2.097 34.681 32.600 -0.027 0.000 1.673 138 M HN 0.748 nan 8.290 nan 0.000 0.441 139 A N 2.815 125.787 122.820 0.252 0.000 2.423 139 A HA 0.765 5.085 4.320 -0.001 0.000 0.304 139 A C 0.020 177.815 177.584 0.353 0.000 1.104 139 A CA -0.755 51.469 52.037 0.312 0.000 0.757 139 A CB 1.444 20.597 19.000 0.254 0.000 1.313 139 A HN 1.025 nan 8.150 nan 0.000 0.423 140 M N 0.415 120.237 119.600 0.371 0.000 2.556 140 M HA 0.189 4.668 4.480 -0.001 0.000 0.245 140 M C 0.512 177.024 176.300 0.353 0.000 1.128 140 M CA 0.777 56.276 55.300 0.331 0.000 1.069 140 M CB 0.339 33.064 32.600 0.208 0.000 1.469 140 M HN 0.556 nan 8.290 nan 0.000 0.494 141 S N -1.057 114.882 115.700 0.398 0.000 2.543 141 S HA 0.262 4.731 4.470 -0.001 0.000 0.274 141 S C 0.314 174.975 174.600 0.100 0.000 1.149 141 S CA -0.794 57.546 58.200 0.233 0.000 0.866 141 S CB 1.494 64.811 63.200 0.195 0.000 1.111 141 S HN 0.151 nan 8.310 nan 0.000 0.457 142 K N 0.700 121.100 120.400 0.000 0.000 2.089 142 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 142 K C 2.160 178.676 176.600 -0.140 0.000 1.048 142 K CA 2.406 58.659 56.287 -0.056 0.000 0.926 142 K CB -0.660 31.800 32.500 -0.066 0.000 0.714 142 K HN 0.841 nan 8.250 nan 0.000 0.448 143 C N -1.225 117.902 119.300 -0.289 0.000 2.419 143 C HA -0.059 4.400 4.460 -0.001 0.000 0.281 143 C C 2.053 176.756 174.990 -0.478 0.000 1.336 143 C CA -0.122 58.625 59.018 -0.451 0.000 1.770 143 C CB -1.783 25.558 27.740 -0.665 0.000 1.929 143 C HN 0.519 nan 8.230 nan 0.000 0.509 144 W N 0.806 122.092 121.300 -0.022 0.000 2.905 144 W HA 0.303 4.962 4.660 -0.001 0.000 0.251 144 W C 2.274 178.712 176.519 -0.134 0.000 1.305 144 W CA -0.467 56.846 57.345 -0.054 0.000 1.465 144 W CB -0.403 29.063 29.460 0.010 0.000 1.122 144 W HN 0.233 nan 8.180 nan 0.000 0.659 145 I N 0.575 121.154 120.570 0.014 0.000 2.142 145 I HA -0.370 3.800 4.170 -0.001 0.000 0.240 145 I C 2.767 178.803 176.117 -0.136 0.000 1.078 145 I CA 2.012 63.282 61.300 -0.050 0.000 1.343 145 I CB -0.800 37.169 38.000 -0.051 0.000 1.046 145 I HN -0.034 nan 8.210 nan 0.000 0.405 146 S N 0.139 115.748 115.700 -0.151 0.000 2.399 146 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 146 S C 1.649 176.061 174.600 -0.313 0.000 1.022 146 S CA 1.430 59.513 58.200 -0.194 0.000 0.983 146 S CB -0.449 62.655 63.200 -0.159 0.000 0.803 146 S HN 0.354 nan 8.310 nan 0.000 0.480 147 D N 1.829 122.019 120.400 -0.350 0.000 2.117 147 D HA 0.035 4.674 4.640 -0.001 0.000 0.197 147 D C 1.927 177.509 176.300 -1.196 0.000 0.987 147 D CA 1.214 54.788 54.000 -0.710 0.000 0.829 147 D CB -0.394 40.151 40.800 -0.425 0.000 0.961 147 D HN 0.478 nan 8.370 nan 0.000 0.460 148 I N 0.472 120.604 120.570 -0.730 0.000 2.202 148 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 148 I C 2.483 178.268 176.117 -0.554 0.000 1.091 148 I CA 0.558 61.400 61.300 -0.763 0.000 1.368 148 I CB -0.227 37.491 38.000 -0.470 0.000 1.058 148 I HN 0.065 nan 8.210 nan 0.000 0.410 149 C N 1.035 120.117 119.300 -0.362 0.000 2.393 149 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 149 C C 2.644 177.465 174.990 -0.282 0.000 1.215 149 C CA 1.161 60.035 59.018 -0.240 0.000 1.743 149 C CB -1.497 26.138 27.740 -0.175 0.000 2.044 149 C HN 0.560 nan 8.230 nan 0.000 0.464 150 N N 0.133 118.582 118.700 -0.417 0.000 2.205 150 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 150 N C 1.206 176.449 175.510 -0.444 0.000 1.015 150 N CA 1.318 54.132 53.050 -0.393 0.000 0.862 150 N CB -0.510 37.725 38.487 -0.421 0.000 0.986 150 N HN 0.582 nan 8.380 nan 0.000 0.429 151 Y N -0.197 119.713 120.300 -0.650 0.000 2.578 151 Y HA 0.207 4.756 4.550 -0.001 0.000 0.297 151 Y C 1.799 177.567 175.900 -0.220 0.000 1.176 151 Y CA 0.082 57.663 58.100 -0.864 0.000 1.315 151 Y CB -0.560 37.330 38.460 -0.950 0.000 1.031 151 Y HN 0.127 nan 8.280 nan 0.000 0.524 152 G N -0.897 107.895 108.800 -0.014 0.000 2.131 152 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.201 152 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.201 152 G C 0.048 175.021 174.900 0.122 0.000 1.000 152 G CA -0.338 44.817 45.100 0.091 0.000 0.680 152 G HN 0.407 nan 8.290 nan 0.000 0.514 153 C N 0.568 119.919 119.300 0.084 0.000 2.648 153 C HA 0.609 5.068 4.460 -0.001 0.000 0.419 153 C C 1.583 176.626 174.990 0.089 0.000 1.352 153 C CA 0.445 59.542 59.018 0.131 0.000 1.816 153 C CB 0.078 27.872 27.740 0.091 0.000 2.598 153 C HN 0.490 nan 8.230 nan 0.000 0.598 154 K N 3.744 124.210 120.400 0.110 0.000 2.402 154 K HA 0.176 4.496 4.320 -0.001 0.000 0.204 154 K C 0.250 176.903 176.600 0.087 0.000 1.056 154 K CA -0.037 56.299 56.287 0.082 0.000 1.069 154 K CB 0.708 33.253 32.500 0.074 0.000 0.888 154 K HN 0.753 nan 8.250 nan 0.000 0.546 155 V N -0.909 119.074 119.914 0.114 0.000 3.096 155 V HA 0.521 4.640 4.120 -0.001 0.000 0.319 155 V C -2.678 173.508 176.094 0.154 0.000 1.082 155 V CA -2.650 59.723 62.300 0.122 0.000 1.022 155 V CB 0.893 32.795 31.823 0.130 0.000 1.103 155 V HN -0.126 nan 8.190 nan 0.000 0.455 156 P HA 0.358 nan 4.420 nan 0.000 0.266 156 P C -0.749 176.749 177.300 0.330 0.000 1.195 156 P CA 0.401 63.661 63.100 0.267 0.000 0.768 156 P CB 0.187 32.110 31.700 0.373 0.000 0.838 157 I N 2.712 123.385 120.570 0.171 0.000 2.378 157 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 157 I C 0.459 176.477 176.117 -0.164 0.000 0.992 157 I CA -0.407 60.929 61.300 0.059 0.000 1.154 157 I CB 1.271 39.289 38.000 0.031 0.000 1.315 157 I HN 0.293 nan 8.210 nan 0.000 0.448 158 N N 6.539 124.970 118.700 -0.448 0.000 2.314 158 N HA 0.531 5.270 4.740 -0.001 0.000 0.304 158 N C -1.154 174.165 175.510 -0.319 0.000 1.073 158 N CA -0.621 52.037 53.050 -0.654 0.000 0.822 158 N CB 1.977 39.479 38.487 -1.641 0.000 1.280 158 N HN 0.446 nan 8.380 nan 0.000 0.489 159 I N 2.492 122.939 120.570 -0.204 0.000 2.325 159 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 159 I C -0.264 175.801 176.117 -0.087 0.000 1.019 159 I CA -0.564 60.695 61.300 -0.070 0.000 1.302 159 I CB 1.384 39.371 38.000 -0.021 0.000 1.401 159 I HN 0.134 nan 8.210 nan 0.000 0.485 160 V N 6.293 126.193 119.914 -0.024 0.000 2.340 160 V HA 0.207 4.327 4.120 -0.001 0.000 0.277 160 V C 0.381 176.547 176.094 0.120 0.000 1.017 160 V CA -0.479 61.795 62.300 -0.043 0.000 0.820 160 V CB 0.967 32.599 31.823 -0.318 0.000 1.028 160 V HN 0.919 nan 8.190 nan 0.000 0.436 161 S N 3.674 119.427 115.700 0.087 0.000 2.598 161 S HA 0.547 5.016 4.470 -0.001 0.000 0.267 161 S C -0.137 174.433 174.600 -0.051 0.000 1.189 161 S CA -0.493 57.732 58.200 0.042 0.000 1.010 161 S CB 0.657 63.989 63.200 0.221 0.000 1.084 161 S HN 0.727 nan 8.310 nan 0.000 0.541 162 H N -1.708 117.047 119.070 -0.525 0.000 2.797 162 H HA 0.573 5.129 4.556 -0.001 0.000 0.372 162 H C -1.607 173.242 175.328 -0.797 0.000 1.168 162 H CA -0.838 54.711 56.048 -0.832 0.000 1.163 162 H CB 1.643 30.795 29.762 -1.016 0.000 1.778 162 H HN 0.564 nan 8.280 nan 0.000 0.551 163 F N 1.893 120.993 119.950 -1.417 0.000 2.469 163 F HA 0.449 4.975 4.527 -0.001 0.000 0.332 163 F C -1.062 174.497 175.800 -0.401 0.000 1.103 163 F CA -0.877 56.563 58.000 -0.934 0.000 0.979 163 F CB 1.250 39.414 39.000 -1.393 0.000 1.137 163 F HN 0.286 nan 8.300 nan 0.000 0.463 164 V N 5.625 124.985 119.914 -0.924 0.000 2.417 164 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 164 V C -1.618 173.943 176.094 -0.888 0.000 1.024 164 V CA -0.141 61.814 62.300 -0.575 0.000 0.861 164 V CB 1.448 33.111 31.823 -0.268 0.000 0.985 164 V HN 0.828 nan 8.190 nan 0.000 0.436 165 D N 4.083 124.243 120.400 -0.400 0.000 2.505 165 D HA 0.530 5.169 4.640 -0.001 0.000 0.250 165 D C -0.240 176.027 176.300 -0.055 0.000 1.164 165 D CA -0.021 53.865 54.000 -0.190 0.000 0.870 165 D CB 1.800 42.656 40.800 0.093 0.000 1.160 165 D HN 0.828 nan 8.370 nan 0.000 0.549 166 T N 0.829 115.341 114.554 -0.070 0.000 2.859 166 T HA 0.472 4.821 4.350 -0.001 0.000 0.281 166 T C 0.255 174.969 174.700 0.023 0.000 1.005 166 T CA -1.004 61.085 62.100 -0.018 0.000 1.025 166 T CB 1.395 70.223 68.868 -0.067 0.000 0.977 166 T HN 0.017 nan 8.240 nan 0.000 0.458 167 K N 2.335 122.767 120.400 0.053 0.000 2.258 167 K HA 0.259 4.578 4.320 -0.001 0.000 0.264 167 K C 0.779 177.418 176.600 0.065 0.000 1.007 167 K CA -0.194 56.131 56.287 0.063 0.000 0.941 167 K CB 1.097 33.638 32.500 0.069 0.000 0.966 167 K HN 0.919 nan 8.250 nan 0.000 0.480 168 T N 0.041 114.635 114.554 0.067 0.000 2.837 168 T HA 0.615 4.965 4.350 -0.001 0.000 0.285 168 T C 0.083 174.835 174.700 0.085 0.000 0.984 168 T CA -0.767 61.377 62.100 0.073 0.000 1.049 168 T CB 0.198 69.107 68.868 0.068 0.000 0.947 168 T HN 0.401 nan 8.240 nan 0.000 0.472 169 I N 4.315 124.941 120.570 0.093 0.000 2.500 169 I HA 0.266 4.435 4.170 -0.001 0.000 0.286 169 I C -0.869 175.322 176.117 0.123 0.000 1.063 169 I CA -1.290 60.072 61.300 0.103 0.000 1.062 169 I CB 1.647 39.693 38.000 0.076 0.000 1.223 169 I HN 0.746 nan 8.210 nan 0.000 0.435 170 Y N 6.154 126.468 120.300 0.023 0.000 2.411 170 Y HA 0.059 4.608 4.550 -0.001 0.000 0.333 170 Y C 1.078 176.987 175.900 0.015 0.000 1.186 170 Y CA 0.357 58.467 58.100 0.017 0.000 1.381 170 Y CB 0.497 38.967 38.460 0.015 0.000 1.273 170 Y HN 0.707 nan 8.280 nan 0.000 0.546 171 D N 3.023 123.028 120.400 -0.658 0.000 2.692 171 D HA -0.259 4.381 4.640 -0.001 0.000 0.233 171 D C 1.029 177.196 176.300 -0.222 0.000 1.172 171 D CA 0.907 54.590 54.000 -0.527 0.000 0.636 171 D CB -0.936 39.436 40.800 -0.713 0.000 1.028 171 D HN 0.828 nan 8.370 nan 0.000 0.419 172 A N 0.887 123.635 122.820 -0.121 0.000 1.908 172 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 172 A C 2.231 179.783 177.584 -0.054 0.000 1.181 172 A CA 1.913 53.917 52.037 -0.054 0.000 0.627 172 A CB -0.263 18.728 19.000 -0.014 0.000 0.818 172 A HN 0.602 nan 8.150 nan 0.000 0.445 173 R N -0.125 120.337 120.500 -0.064 0.000 2.096 173 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 173 R C 2.126 178.405 176.300 -0.036 0.000 1.127 173 R CA 1.531 57.607 56.100 -0.040 0.000 0.968 173 R CB -0.528 29.753 30.300 -0.032 0.000 0.861 173 R HN 0.548 nan 8.270 nan 0.000 0.440 174 K N 1.384 121.744 120.400 -0.066 0.000 2.057 174 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 174 K C 2.138 178.712 176.600 -0.042 0.000 1.050 174 K CA 0.901 57.153 56.287 -0.059 0.000 0.935 174 K CB 0.002 32.450 32.500 -0.087 0.000 0.715 174 K HN 0.143 nan 8.250 nan 0.000 0.439 175 L N 0.796 121.992 121.223 -0.046 0.000 2.291 175 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 175 L C 1.840 178.704 176.870 -0.010 0.000 1.120 175 L CA 0.441 55.267 54.840 -0.024 0.000 0.799 175 L CB 0.108 42.155 42.059 -0.020 0.000 0.925 175 L HN 0.088 nan 8.230 nan 0.000 0.446 176 V N -3.734 116.175 119.914 -0.009 0.000 3.649 176 V HA 0.422 4.542 4.120 -0.001 0.000 0.275 176 V C 1.303 177.403 176.094 0.009 0.000 1.281 176 V CA 0.419 62.718 62.300 -0.001 0.000 1.143 176 V CB -0.434 31.385 31.823 -0.006 0.000 0.892 176 V HN 0.454 nan 8.190 nan 0.000 0.441 177 G N 0.958 109.765 108.800 0.011 0.000 2.131 177 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.201 177 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.201 177 G C 0.076 175.010 174.900 0.058 0.000 1.000 177 G CA 0.176 45.289 45.100 0.023 0.000 0.680 177 G HN 0.489 nan 8.290 nan 0.000 0.514 178 L N 1.628 122.889 121.223 0.064 0.000 3.062 178 L HA 0.238 4.577 4.340 -0.001 0.000 0.255 178 L C 2.182 179.103 176.870 0.084 0.000 1.274 178 L CA 0.577 55.511 54.840 0.157 0.000 1.047 178 L CB 0.431 42.572 42.059 0.138 0.000 1.402 178 L HN 0.375 nan 8.230 nan 0.000 0.550 179 S N -1.910 113.778 115.700 -0.019 0.000 2.522 179 S HA -0.034 4.435 4.470 -0.001 0.000 0.227 179 S C 1.356 175.863 174.600 -0.155 0.000 0.986 179 S CA 0.273 58.432 58.200 -0.068 0.000 0.929 179 S CB -0.005 63.157 63.200 -0.064 0.000 0.769 179 S HN 0.393 nan 8.310 nan 0.000 0.529 180 E N 0.487 120.491 120.200 -0.327 0.000 2.511 180 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 180 E C -0.360 175.838 176.600 -0.670 0.000 1.066 180 E CA 0.533 56.597 56.400 -0.561 0.000 0.871 180 E CB -0.134 29.088 29.700 -0.797 0.000 0.863 180 E HN 0.834 nan 8.360 nan 0.000 0.520 181 Y N -0.188 120.097 120.300 -0.025 0.000 2.699 181 Y HA 0.254 4.804 4.550 -0.001 0.000 0.282 181 Y C 1.343 177.219 175.900 -0.040 0.000 1.058 181 Y CA -0.573 57.509 58.100 -0.029 0.000 1.194 181 Y CB 0.183 38.623 38.460 -0.033 0.000 1.193 181 Y HN -0.106 nan 8.280 nan 0.000 0.562 182 N N 0.758 119.475 118.700 0.029 0.000 2.309 182 N HA -0.137 4.602 4.740 -0.001 0.000 0.182 182 N C 0.742 176.257 175.510 0.009 0.000 1.018 182 N CA 1.382 54.436 53.050 0.007 0.000 0.876 182 N CB 0.126 38.599 38.487 -0.023 0.000 0.972 182 N HN 0.505 nan 8.380 nan 0.000 0.434 183 D N 0.651 121.064 120.400 0.021 0.000 2.234 183 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 183 D C 0.034 176.343 176.300 0.015 0.000 0.962 183 D CA 0.801 54.811 54.000 0.017 0.000 0.855 183 D CB -0.038 40.777 40.800 0.024 0.000 0.951 183 D HN 0.232 nan 8.370 nan 0.000 0.500 184 D N 0.285 120.703 120.400 0.031 0.000 2.283 184 D HA 0.130 4.769 4.640 -0.001 0.000 0.248 184 D C 0.077 176.336 176.300 -0.068 0.000 1.072 184 D CA -0.499 53.500 54.000 -0.001 0.000 0.929 184 D CB 2.485 43.294 40.800 0.016 0.000 1.182 184 D HN -0.152 nan 8.370 nan 0.000 0.433 185 V N 2.199 122.043 119.914 -0.116 0.000 2.461 185 V HA 0.290 4.409 4.120 -0.001 0.000 0.275 185 V C -0.607 175.288 176.094 -0.331 0.000 1.047 185 V CA -0.347 61.813 62.300 -0.233 0.000 0.955 185 V CB 0.112 31.777 31.823 -0.263 0.000 0.988 185 V HN 0.317 nan 8.190 nan 0.000 0.471 186 L N 7.638 128.639 121.223 -0.370 0.000 2.280 186 L HA 0.531 4.870 4.340 -0.001 0.000 0.287 186 L C -0.689 175.926 176.870 -0.425 0.000 1.023 186 L CA -0.264 54.378 54.840 -0.330 0.000 0.819 186 L CB 1.194 43.129 42.059 -0.207 0.000 1.212 186 L HN 0.541 nan 8.230 nan 0.000 0.420 187 F N 3.983 123.703 119.950 -0.383 0.000 2.394 187 F HA 0.483 5.010 4.527 -0.001 0.000 0.340 187 F C 0.125 175.895 175.800 -0.050 0.000 1.105 187 F CA -0.312 57.542 58.000 -0.244 0.000 1.124 187 F CB 1.318 40.057 39.000 -0.435 0.000 1.145 187 F HN 0.302 nan 8.300 nan 0.000 0.505 188 L N 4.277 125.605 121.223 0.174 0.000 2.406 188 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 188 L C -1.307 175.573 176.870 0.015 0.000 0.980 188 L CA -0.594 54.283 54.840 0.062 0.000 0.831 188 L CB 1.529 43.558 42.059 -0.050 0.000 1.253 188 L HN 0.571 nan 8.230 nan 0.000 0.406 189 N N 5.421 124.039 118.700 -0.138 0.000 2.479 189 N HA 0.266 5.006 4.740 -0.001 0.000 0.261 189 N C 0.178 175.581 175.510 -0.179 0.000 0.979 189 N CA -0.485 52.389 53.050 -0.293 0.000 0.930 189 N CB 1.486 39.448 38.487 -0.875 0.000 1.172 189 N HN 0.623 nan 8.380 nan 0.000 0.499 190 M N 0.977 120.514 119.600 -0.105 0.000 2.495 190 M HA 0.134 4.613 4.480 -0.001 0.000 0.237 190 M C 0.061 176.348 176.300 -0.022 0.000 1.131 190 M CA 0.038 55.282 55.300 -0.093 0.000 1.032 190 M CB -0.587 31.926 32.600 -0.145 0.000 1.513 190 M HN 0.373 nan 8.290 nan 0.000 0.488 191 N N 1.548 120.237 118.700 -0.018 0.000 2.453 191 N HA 0.038 4.778 4.740 -0.001 0.000 0.253 191 N C 0.314 175.842 175.510 0.030 0.000 1.252 191 N CA 0.120 53.182 53.050 0.019 0.000 0.917 191 N CB 0.759 39.256 38.487 0.017 0.000 1.117 191 N HN 0.068 nan 8.380 nan 0.000 0.442 192 R N 1.310 121.843 120.500 0.055 0.000 2.694 192 R HA 0.007 4.346 4.340 -0.001 0.000 0.268 192 R C 0.322 176.693 176.300 0.119 0.000 1.061 192 R CA -0.214 55.939 56.100 0.088 0.000 1.133 192 R CB -0.080 30.263 30.300 0.071 0.000 1.020 192 R HN 0.521 nan 8.270 nan 0.000 0.475 193 N N 1.623 120.430 118.700 0.179 0.000 2.895 193 N HA -0.011 4.729 4.740 -0.001 0.000 0.277 193 N C -1.033 174.596 175.510 0.198 0.000 1.185 193 N CA 0.044 53.194 53.050 0.166 0.000 1.106 193 N CB 0.089 38.623 38.487 0.079 0.000 1.422 193 N HN 0.523 nan 8.380 nan 0.000 0.521 194 T N -2.394 112.253 114.554 0.155 0.000 2.907 194 T HA 0.653 5.002 4.350 -0.001 0.000 0.290 194 T C 1.304 176.073 174.700 0.115 0.000 1.066 194 T CA -0.421 61.740 62.100 0.102 0.000 1.012 194 T CB 1.268 70.179 68.868 0.072 0.000 1.184 194 T HN 0.086 nan 8.240 nan 0.000 0.522 195 A N 0.671 123.523 122.820 0.053 0.000 1.917 195 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 195 A C 2.395 180.070 177.584 0.152 0.000 1.182 195 A CA 1.920 54.029 52.037 0.121 0.000 0.633 195 A CB -0.936 18.093 19.000 0.047 0.000 0.819 195 A HN 0.909 nan 8.150 nan 0.000 0.448 196 R N -0.820 119.743 120.500 0.106 0.000 2.120 196 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 196 R C 1.778 178.136 176.300 0.097 0.000 1.123 196 R CA 1.709 57.867 56.100 0.097 0.000 0.975 196 R CB -0.105 30.248 30.300 0.088 0.000 0.866 196 R HN 0.387 nan 8.270 nan 0.000 0.446 197 K N -0.417 120.048 120.400 0.108 0.000 2.365 197 K HA 0.091 4.410 4.320 -0.001 0.000 0.197 197 K C 0.064 176.722 176.600 0.096 0.000 1.042 197 K CA 0.164 56.507 56.287 0.092 0.000 0.987 197 K CB 0.448 32.999 32.500 0.084 0.000 0.779 197 K HN -0.016 nan 8.250 nan 0.000 0.484 198 R N 0.188 120.774 120.500 0.144 0.000 3.332 198 R HA -0.180 4.160 4.340 -0.001 0.000 0.263 198 R C 0.169 176.517 176.300 0.080 0.000 1.053 198 R CA 0.373 56.536 56.100 0.106 0.000 0.705 198 R CB -2.527 27.801 30.300 0.047 0.000 1.166 198 R HN 0.276 nan 8.270 nan 0.000 0.427 199 L N 0.031 121.332 121.223 0.131 0.000 2.362 199 L HA -0.171 4.168 4.340 -0.001 0.000 0.219 199 L C 2.188 179.087 176.870 0.048 0.000 1.134 199 L CA 1.539 56.459 54.840 0.134 0.000 0.807 199 L CB -0.394 41.760 42.059 0.158 0.000 0.927 199 L HN 0.265 nan 8.230 nan 0.000 0.447 200 D N 0.976 121.268 120.400 -0.180 0.000 2.123 200 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 200 D C 2.024 178.217 176.300 -0.178 0.000 0.992 200 D CA 1.479 55.259 54.000 -0.366 0.000 0.833 200 D CB -0.424 39.880 40.800 -0.826 0.000 0.954 200 D HN 0.374 nan 8.370 nan 0.000 0.455 201 I N -0.605 119.900 120.570 -0.108 0.000 2.286 201 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 201 I C 2.473 178.583 176.117 -0.013 0.000 1.104 201 I CA 0.731 61.987 61.300 -0.073 0.000 1.397 201 I CB -0.325 37.641 38.000 -0.057 0.000 1.072 201 I HN -0.083 nan 8.210 nan 0.000 0.417 202 Y N 1.160 121.420 120.300 -0.067 0.000 2.128 202 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 202 Y C 2.429 178.303 175.900 -0.044 0.000 1.154 202 Y CA 1.616 59.712 58.100 -0.007 0.000 1.149 202 Y CB -0.502 37.986 38.460 0.046 0.000 0.976 202 Y HN -0.129 nan 8.280 nan 0.000 0.505 203 V N -0.455 119.412 119.914 -0.078 0.000 2.548 203 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 203 V C 2.258 178.215 176.094 -0.228 0.000 1.055 203 V CA 1.228 63.403 62.300 -0.208 0.000 1.065 203 V CB -0.496 31.311 31.823 -0.026 0.000 0.681 203 V HN 0.359 nan 8.190 nan 0.000 0.462 204 L N 0.336 121.456 121.223 -0.171 0.000 2.056 204 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 204 L C 2.554 179.315 176.870 -0.181 0.000 1.078 204 L CA 2.373 57.116 54.840 -0.162 0.000 0.749 204 L CB -1.330 40.644 42.059 -0.142 0.000 0.901 204 L HN 0.308 nan 8.230 nan 0.000 0.433 205 A N -1.086 121.617 122.820 -0.196 0.000 1.930 205 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 205 A C 2.463 179.948 177.584 -0.165 0.000 1.175 205 A CA 1.501 53.429 52.037 -0.182 0.000 0.627 205 A CB -0.770 18.052 19.000 -0.296 0.000 0.815 205 A HN 0.417 nan 8.150 nan 0.000 0.443 206 A N 0.168 122.703 122.820 -0.476 0.000 1.883 206 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 206 A C 2.537 179.808 177.584 -0.522 0.000 1.186 206 A CA 2.317 53.672 52.037 -1.137 0.000 0.624 206 A CB -1.154 16.904 19.000 -1.572 0.000 0.822 206 A HN 1.075 nan 8.150 nan 0.000 0.444 207 A N -0.545 122.078 122.820 -0.328 0.000 1.883 207 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 207 A C 2.283 179.780 177.584 -0.146 0.000 1.186 207 A CA 1.772 53.692 52.037 -0.194 0.000 0.624 207 A CB -0.524 18.376 19.000 -0.166 0.000 0.822 207 A HN 0.535 nan 8.150 nan 0.000 0.444 208 R N -2.145 118.279 120.500 -0.126 0.000 2.081 208 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 208 R C 2.025 178.291 176.300 -0.058 0.000 1.131 208 R CA 1.594 57.634 56.100 -0.099 0.000 0.960 208 R CB -0.446 29.802 30.300 -0.087 0.000 0.856 208 R HN 0.630 nan 8.270 nan 0.000 0.436 209 F N 1.277 121.164 119.950 -0.105 0.000 2.102 209 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 209 F C 1.931 177.748 175.800 0.028 0.000 1.105 209 F CA 1.523 59.545 58.000 0.036 0.000 1.239 209 F CB -0.197 38.886 39.000 0.138 0.000 0.991 209 F HN -0.104 nan 8.300 nan 0.000 0.474 210 I N 0.357 120.991 120.570 0.107 0.000 2.208 210 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 210 I C 2.672 178.617 176.117 -0.287 0.000 1.097 210 I CA 1.584 62.867 61.300 -0.029 0.000 1.363 210 I CB -0.730 37.274 38.000 0.007 0.000 1.051 210 I HN 0.335 nan 8.210 nan 0.000 0.413 211 S N 1.556 117.089 115.700 -0.277 0.000 2.382 211 S HA -0.243 4.226 4.470 -0.001 0.000 0.228 211 S C 1.922 176.316 174.600 -0.343 0.000 1.027 211 S CA 1.422 59.438 58.200 -0.307 0.000 0.991 211 S CB -0.466 62.597 63.200 -0.229 0.000 0.823 211 S HN 0.634 nan 8.310 nan 0.000 0.469 212 K N -0.095 120.039 120.400 -0.443 0.000 2.356 212 K HA 0.098 4.417 4.320 -0.001 0.000 0.195 212 K C -0.299 175.753 176.600 -0.913 0.000 1.037 212 K CA 0.114 56.022 56.287 -0.633 0.000 1.014 212 K CB -0.145 31.955 32.500 -0.666 0.000 0.815 212 K HN 0.518 nan 8.250 nan 0.000 0.507 213 Y N 1.196 121.248 120.300 -0.413 0.000 2.638 213 Y HA 0.331 4.881 4.550 -0.001 0.000 0.367 213 Y C -2.072 173.697 175.900 -0.217 0.000 1.001 213 Y CA -2.619 55.272 58.100 -0.348 0.000 1.133 213 Y CB 1.328 39.471 38.460 -0.527 0.000 1.199 213 Y HN 0.038 nan 8.280 nan 0.000 0.642 214 P HA -0.165 nan 4.420 nan 0.000 0.220 214 P C 0.628 178.014 177.300 0.144 0.000 1.144 214 P CA 1.652 64.719 63.100 -0.055 0.000 0.800 214 P CB 0.445 32.142 31.700 -0.004 0.000 0.772 215 D N -1.688 118.782 120.400 0.117 0.000 2.417 215 D HA 0.136 4.775 4.640 -0.001 0.000 0.207 215 D C 0.720 177.094 176.300 0.124 0.000 1.075 215 D CA 0.006 54.079 54.000 0.122 0.000 0.851 215 D CB 0.058 40.911 40.800 0.088 0.000 0.976 215 D HN 0.022 nan 8.370 nan 0.000 0.505 216 A N 1.431 124.338 122.820 0.145 0.000 2.566 216 A HA -0.032 4.287 4.320 -0.001 0.000 0.245 216 A C 0.279 177.958 177.584 0.158 0.000 1.056 216 A CA 0.212 52.346 52.037 0.161 0.000 0.757 216 A CB -0.026 19.129 19.000 0.258 0.000 0.979 216 A HN -0.104 nan 8.150 nan 0.000 0.508 217 K N 1.836 122.300 120.400 0.107 0.000 2.095 217 K HA 0.341 4.660 4.320 -0.001 0.000 0.258 217 K C -0.539 176.095 176.600 0.057 0.000 1.120 217 K CA 0.315 56.650 56.287 0.080 0.000 1.026 217 K CB 0.239 32.770 32.500 0.052 0.000 1.256 217 K HN 0.421 nan 8.250 nan 0.000 0.360 218 V N 2.631 122.579 119.914 0.056 0.000 3.007 218 V HA 0.596 4.716 4.120 -0.001 0.000 0.311 218 V C -1.350 174.634 176.094 -0.183 0.000 1.120 218 V CA -0.867 61.398 62.300 -0.059 0.000 0.980 218 V CB 2.030 33.874 31.823 0.034 0.000 1.033 218 V HN 0.612 nan 8.190 nan 0.000 0.429 219 R N 3.886 124.143 120.500 -0.405 0.000 2.668 219 R HA 0.473 4.812 4.340 -0.001 0.000 0.272 219 R C -2.067 173.860 176.300 -0.622 0.000 1.019 219 R CA -0.382 55.486 56.100 -0.386 0.000 0.894 219 R CB 2.182 32.297 30.300 -0.309 0.000 1.228 219 R HN 0.611 nan 8.270 nan 0.000 0.460 220 F N 3.084 122.980 119.950 -0.090 0.000 2.366 220 F HA 0.419 4.945 4.527 -0.001 0.000 0.366 220 F C 0.413 176.251 175.800 0.063 0.000 1.096 220 F CA -0.680 57.282 58.000 -0.064 0.000 1.060 220 F CB 1.036 39.822 39.000 -0.357 0.000 1.282 220 F HN 0.044 nan 8.300 nan 0.000 0.450 221 L N 3.582 124.931 121.223 0.210 0.000 2.357 221 L HA 0.787 5.126 4.340 -0.001 0.000 0.273 221 L C 0.121 177.118 176.870 0.211 0.000 1.080 221 L CA -0.718 54.205 54.840 0.138 0.000 0.803 221 L CB 1.230 43.295 42.059 0.010 0.000 1.174 221 L HN 0.760 nan 8.230 nan 0.000 0.443 222 C N -0.332 119.047 119.300 0.132 0.000 3.284 222 C HA 0.585 5.044 4.460 -0.001 0.000 0.348 222 C C -0.907 174.099 174.990 0.028 0.000 1.448 222 C CA -1.096 57.960 59.018 0.064 0.000 1.223 222 C CB 1.799 29.628 27.740 0.148 0.000 1.588 222 C HN 0.777 nan 8.230 nan 0.000 0.451 223 N N 0.203 118.911 118.700 0.013 0.000 2.402 223 N HA 0.829 5.568 4.740 -0.001 0.000 0.294 223 N C -1.154 174.367 175.510 0.018 0.000 1.203 223 N CA -0.200 52.858 53.050 0.014 0.000 0.838 223 N CB 1.986 40.484 38.487 0.019 0.000 1.306 223 N HN 0.876 nan 8.380 nan 0.000 0.510 224 S N -0.949 114.753 115.700 0.004 0.000 2.535 224 S HA 0.334 4.803 4.470 -0.001 0.000 0.272 224 S C -1.382 173.200 174.600 -0.029 0.000 1.149 224 S CA -0.736 57.433 58.200 -0.052 0.000 0.888 224 S CB 0.464 63.606 63.200 -0.096 0.000 1.110 224 S HN 0.736 nan 8.310 nan 0.000 0.463 225 H N 0.606 119.694 119.070 0.031 0.000 2.570 225 H HA 0.643 5.198 4.556 -0.001 0.000 0.342 225 H C 1.188 176.558 175.328 0.071 0.000 1.245 225 H CA -0.381 55.702 56.048 0.058 0.000 1.318 225 H CB -0.030 29.769 29.762 0.062 0.000 1.694 225 H HN 0.614 nan 8.280 nan 0.000 0.592 226 H N -0.326 118.842 119.070 0.163 0.000 2.268 226 H HA -0.140 4.415 4.556 -0.001 0.000 0.288 226 H C 0.030 175.374 175.328 0.026 0.000 1.088 226 H CA 2.489 58.585 56.048 0.080 0.000 1.182 226 H CB 0.248 30.064 29.762 0.090 0.000 1.348 226 H HN 0.637 nan 8.280 nan 0.000 0.499 227 E N 0.042 120.375 120.200 0.222 0.000 2.580 227 E HA 0.205 4.555 4.350 -0.001 0.000 0.248 227 E C -0.926 175.726 176.600 0.087 0.000 1.018 227 E CA -0.159 56.288 56.400 0.077 0.000 0.775 227 E CB 1.795 31.554 29.700 0.098 0.000 1.378 227 E HN 0.168 nan 8.360 nan 0.000 0.401 228 S N 1.533 117.131 115.700 -0.171 0.000 2.713 228 S HA 0.295 4.764 4.470 -0.001 0.000 0.277 228 S C 1.133 175.678 174.600 -0.092 0.000 1.168 228 S CA -0.298 57.857 58.200 -0.075 0.000 0.994 228 S CB 0.994 64.036 63.200 -0.263 0.000 1.054 228 S HN 0.353 nan 8.310 nan 0.000 0.555 229 K N 0.021 120.313 120.400 -0.180 0.000 2.243 229 K HA 0.137 4.456 4.320 -0.001 0.000 0.201 229 K C -0.349 176.142 176.600 -0.181 0.000 1.051 229 K CA 0.720 56.859 56.287 -0.247 0.000 0.970 229 K CB -0.030 32.236 32.500 -0.391 0.000 0.755 229 K HN 0.512 nan 8.250 nan 0.000 0.465 230 F N 2.003 121.954 119.950 0.002 0.000 2.371 230 F HA 0.088 4.615 4.527 -0.001 0.000 0.363 230 F C 0.392 176.180 175.800 -0.020 0.000 1.122 230 F CA -1.192 56.808 58.000 -0.001 0.000 1.129 230 F CB 0.683 39.691 39.000 0.014 0.000 1.173 230 F HN -0.090 nan 8.300 nan 0.000 0.489 231 D N 5.601 126.113 120.400 0.187 0.000 2.422 231 D HA 0.139 4.778 4.640 -0.001 0.000 0.227 231 D C 0.871 177.235 176.300 0.107 0.000 1.190 231 D CA 0.044 54.103 54.000 0.099 0.000 0.905 231 D CB 0.797 41.644 40.800 0.079 0.000 1.034 231 D HN 0.546 nan 8.370 nan 0.000 0.507 232 L N 2.858 124.138 121.223 0.096 0.000 2.109 232 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 232 L C 2.207 179.174 176.870 0.162 0.000 1.086 232 L CA 0.622 55.526 54.840 0.105 0.000 0.760 232 L CB -0.381 41.742 42.059 0.107 0.000 0.910 232 L HN 0.554 nan 8.230 nan 0.000 0.437 233 H N -1.030 118.059 119.070 0.033 0.000 2.353 233 H HA -0.165 4.391 4.556 -0.001 0.000 0.300 233 H C 2.620 177.965 175.328 0.029 0.000 1.090 233 H CA 1.264 57.333 56.048 0.035 0.000 1.327 233 H CB 0.331 30.124 29.762 0.052 0.000 1.383 233 H HN 0.276 nan 8.280 nan 0.000 0.508 234 S N 0.476 116.269 115.700 0.155 0.000 2.368 234 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 234 S C 2.176 176.800 174.600 0.039 0.000 1.030 234 S CA 0.985 59.237 58.200 0.087 0.000 0.999 234 S CB -0.293 62.956 63.200 0.081 0.000 0.844 234 S HN 0.314 nan 8.310 nan 0.000 0.459 235 I N 1.682 122.271 120.570 0.033 0.000 2.226 235 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 235 I C 2.912 179.004 176.117 -0.042 0.000 1.100 235 I CA 1.130 62.419 61.300 -0.018 0.000 1.374 235 I CB -0.616 37.353 38.000 -0.052 0.000 1.057 235 I HN 0.427 nan 8.210 nan 0.000 0.413 236 A N 0.832 123.634 122.820 -0.030 0.000 1.877 236 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 236 A C 2.390 179.918 177.584 -0.093 0.000 1.186 236 A CA 1.300 53.295 52.037 -0.070 0.000 0.620 236 A CB -0.871 18.095 19.000 -0.056 0.000 0.822 236 A HN 0.403 nan 8.150 nan 0.000 0.443 237 L N -0.742 120.431 121.223 -0.083 0.000 1.990 237 L HA -0.275 4.065 4.340 -0.001 0.000 0.213 237 L C 2.925 179.729 176.870 -0.110 0.000 1.072 237 L CA 2.061 56.829 54.840 -0.119 0.000 0.755 237 L CB -0.389 41.631 42.059 -0.065 0.000 0.889 237 L HN 0.432 nan 8.230 nan 0.000 0.432 238 R N -0.666 119.792 120.500 -0.071 0.000 2.081 238 R HA -0.234 4.105 4.340 -0.001 0.000 0.235 238 R C 2.141 178.393 176.300 -0.079 0.000 1.131 238 R CA 1.586 57.648 56.100 -0.064 0.000 0.960 238 R CB -0.277 29.998 30.300 -0.041 0.000 0.856 238 R HN 0.294 nan 8.270 nan 0.000 0.436 239 E N 1.099 121.246 120.200 -0.088 0.000 2.110 239 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 239 E C 1.848 178.383 176.600 -0.109 0.000 0.988 239 E CA 1.110 57.452 56.400 -0.097 0.000 0.804 239 E CB -0.167 29.469 29.700 -0.107 0.000 0.745 239 E HN 0.238 nan 8.360 nan 0.000 0.458 240 L N -0.624 120.525 121.223 -0.122 0.000 1.994 240 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 240 L C 2.420 179.215 176.870 -0.126 0.000 1.071 240 L CA 1.155 55.915 54.840 -0.133 0.000 0.745 240 L CB -0.644 41.328 42.059 -0.146 0.000 0.892 240 L HN 0.084 nan 8.230 nan 0.000 0.431 241 V N 0.328 120.166 119.914 -0.128 0.000 2.231 241 V HA -0.379 3.741 4.120 -0.001 0.000 0.248 241 V C 2.811 178.853 176.094 -0.086 0.000 1.054 241 V CA 2.043 64.278 62.300 -0.107 0.000 1.015 241 V CB -1.153 30.611 31.823 -0.098 0.000 0.638 241 V HN 0.532 nan 8.190 nan 0.000 0.444 242 A N 0.697 123.469 122.820 -0.081 0.000 1.958 242 A HA -0.296 4.024 4.320 -0.001 0.000 0.221 242 A C 2.554 180.091 177.584 -0.078 0.000 1.178 242 A CA 2.816 54.809 52.037 -0.072 0.000 0.642 242 A CB -0.908 18.050 19.000 -0.069 0.000 0.816 242 A HN 0.764 nan 8.150 nan 0.000 0.453 243 S N -1.773 113.871 115.700 -0.094 0.000 2.402 243 S HA 0.259 4.728 4.470 -0.001 0.000 0.229 243 S C 1.605 176.148 174.600 -0.095 0.000 1.021 243 S CA 1.523 59.661 58.200 -0.103 0.000 0.974 243 S CB -0.526 62.597 63.200 -0.128 0.000 0.800 243 S HN 2.106 nan 8.310 nan 0.000 0.484 244 G N -0.077 108.671 108.800 -0.086 0.000 2.144 244 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 244 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 244 G C 0.045 174.904 174.900 -0.069 0.000 0.988 244 G CA 0.010 45.068 45.100 -0.071 0.000 0.659 244 G HN 0.917 nan 8.290 nan 0.000 0.522 245 V N 0.919 120.784 119.914 -0.081 0.000 2.686 245 V HA 0.493 4.612 4.120 -0.001 0.000 0.295 245 V C 0.681 176.764 176.094 -0.019 0.000 1.055 245 V CA -0.187 62.072 62.300 -0.067 0.000 1.050 245 V CB 1.101 32.847 31.823 -0.128 0.000 0.984 245 V HN 0.311 nan 8.190 nan 0.000 0.482 246 D N 3.300 123.710 120.400 0.018 0.000 2.371 246 D HA 0.215 4.855 4.640 -0.001 0.000 0.242 246 D C 0.490 176.837 176.300 0.078 0.000 1.218 246 D CA 0.583 54.602 54.000 0.032 0.000 0.945 246 D CB 0.066 40.883 40.800 0.028 0.000 1.137 246 D HN 0.777 nan 8.370 nan 0.000 0.464 247 N N -0.887 117.826 118.700 0.022 0.000 2.714 247 N HA -0.184 4.555 4.740 -0.001 0.000 0.253 247 N C 0.671 176.155 175.510 -0.043 0.000 1.024 247 N CA 0.076 53.110 53.050 -0.027 0.000 0.726 247 N CB -1.007 37.415 38.487 -0.108 0.000 0.908 247 N HN 0.099 nan 8.380 nan 0.000 0.542 248 V N -0.818 119.051 119.914 -0.075 0.000 2.282 248 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 248 V C 1.811 177.756 176.094 -0.249 0.000 1.057 248 V CA 2.231 64.413 62.300 -0.197 0.000 1.032 248 V CB -0.455 31.101 31.823 -0.445 0.000 0.645 248 V HN 0.476 nan 8.190 nan 0.000 0.447 249 F N 0.542 120.473 119.950 -0.032 0.000 2.259 249 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 249 F C 2.725 178.484 175.800 -0.067 0.000 1.088 249 F CA 1.629 59.599 58.000 -0.050 0.000 1.358 249 F CB -1.162 37.814 39.000 -0.040 0.000 1.040 249 F HN 0.307 nan 8.300 nan 0.000 0.505 250 T N -2.789 111.783 114.554 0.031 0.000 2.951 250 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 250 T C 1.671 176.322 174.700 -0.082 0.000 1.073 250 T CA 1.569 63.635 62.100 -0.056 0.000 1.134 250 T CB -0.639 68.144 68.868 -0.141 0.000 0.884 250 T HN 0.408 nan 8.240 nan 0.000 0.479 251 H N -0.048 119.031 119.070 0.014 0.000 2.403 251 H HA 0.300 4.856 4.556 -0.001 0.000 0.298 251 H C 2.307 177.621 175.328 -0.025 0.000 1.059 251 H CA 0.827 56.874 56.048 -0.001 0.000 1.363 251 H CB -0.004 29.739 29.762 -0.032 0.000 1.410 251 H HN 0.125 nan 8.280 nan 0.000 0.528 252 L N 1.131 122.375 121.223 0.035 0.000 2.081 252 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 252 L C 0.938 177.754 176.870 -0.089 0.000 1.080 252 L CA 1.498 56.279 54.840 -0.098 0.000 0.754 252 L CB -0.327 41.645 42.059 -0.145 0.000 0.893 252 L HN 0.402 nan 8.230 nan 0.000 0.433 253 N N 0.398 119.109 118.700 0.018 0.000 2.571 253 N HA -0.102 4.637 4.740 -0.001 0.000 0.189 253 N C 1.263 176.830 175.510 0.096 0.000 1.154 253 N CA 0.575 53.671 53.050 0.076 0.000 0.907 253 N CB 0.052 38.599 38.487 0.100 0.000 0.977 253 N HN 0.445 nan 8.380 nan 0.000 0.449 254 K N -0.117 120.346 120.400 0.105 0.000 2.426 254 K HA 0.216 4.535 4.320 -0.001 0.000 0.193 254 K C 0.221 176.908 176.600 0.146 0.000 1.028 254 K CA 0.269 56.623 56.287 0.112 0.000 1.047 254 K CB 0.680 33.286 32.500 0.176 0.000 0.821 254 K HN 0.114 nan 8.250 nan 0.000 0.513 255 I N 2.733 123.398 120.570 0.158 0.000 2.291 255 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 255 I C -0.327 175.942 176.117 0.254 0.000 1.064 255 I CA -0.127 61.293 61.300 0.200 0.000 1.269 255 I CB 0.651 38.746 38.000 0.157 0.000 1.418 255 I HN -0.076 nan 8.210 nan 0.000 0.485 256 M N 7.747 127.436 119.600 0.149 0.000 2.114 256 M HA 0.515 4.995 4.480 -0.001 0.000 0.332 256 M C -0.705 175.626 176.300 0.052 0.000 1.014 256 M CA -0.399 54.950 55.300 0.082 0.000 0.956 256 M CB 1.761 34.338 32.600 -0.037 0.000 1.551 256 M HN 0.395 nan 8.290 nan 0.000 0.427 257 I N 3.219 123.780 120.570 -0.014 0.000 2.307 257 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 257 I C 0.055 176.143 176.117 -0.049 0.000 1.021 257 I CA -0.542 60.728 61.300 -0.050 0.000 1.224 257 I CB 0.915 38.818 38.000 -0.161 0.000 1.376 257 I HN 0.662 nan 8.210 nan 0.000 0.470 258 N N 5.709 124.397 118.700 -0.020 0.000 2.458 258 N HA 0.192 4.931 4.740 -0.001 0.000 0.270 258 N C 0.497 175.997 175.510 -0.016 0.000 1.102 258 N CA 0.071 53.111 53.050 -0.017 0.000 0.967 258 N CB 0.815 39.295 38.487 -0.012 0.000 1.078 258 N HN 0.432 nan 8.380 nan 0.000 0.471 259 R N 0.523 121.013 120.500 -0.017 0.000 2.373 259 R HA 0.093 4.432 4.340 -0.001 0.000 0.221 259 R C 0.167 176.478 176.300 0.018 0.000 0.893 259 R CA 0.125 56.221 56.100 -0.007 0.000 1.049 259 R CB 0.153 30.432 30.300 -0.035 0.000 1.119 259 R HN 0.740 nan 8.270 nan 0.000 0.535 260 T N -1.019 113.543 114.554 0.014 0.000 2.926 260 T HA 0.226 4.575 4.350 -0.001 0.000 0.307 260 T C 0.591 175.308 174.700 0.028 0.000 1.059 260 T CA -0.539 61.575 62.100 0.023 0.000 1.122 260 T CB 1.404 70.282 68.868 0.017 0.000 0.972 260 T HN -0.247 nan 8.240 nan 0.000 0.545 261 V N 3.308 123.243 119.914 0.034 0.000 2.834 261 V HA 0.290 4.410 4.120 -0.001 0.000 0.301 261 V C 0.671 176.778 176.094 0.021 0.000 1.066 261 V CA -0.833 61.486 62.300 0.032 0.000 1.052 261 V CB 0.939 32.787 31.823 0.041 0.000 1.021 261 V HN 0.950 nan 8.190 nan 0.000 0.480 262 L N 3.418 124.651 121.223 0.016 0.000 2.363 262 L HA 0.475 4.815 4.340 -0.001 0.000 0.286 262 L C 0.623 177.500 176.870 0.012 0.000 1.106 262 L CA 0.054 54.900 54.840 0.010 0.000 0.859 262 L CB 0.085 42.149 42.059 0.009 0.000 1.223 262 L HN 0.761 nan 8.230 nan 0.000 0.446 263 T N -1.141 113.422 114.554 0.014 0.000 2.856 263 T HA 0.115 4.464 4.350 -0.001 0.000 0.306 263 T C 0.759 175.473 174.700 0.022 0.000 1.062 263 T CA -0.169 61.941 62.100 0.016 0.000 1.083 263 T CB 0.756 69.635 68.868 0.018 0.000 0.984 263 T HN 0.656 nan 8.240 nan 0.000 0.542 264 D N 0.563 120.978 120.400 0.025 0.000 2.178 264 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 264 D C 1.865 178.196 176.300 0.052 0.000 0.974 264 D CA 1.350 55.373 54.000 0.039 0.000 0.841 264 D CB -0.228 40.592 40.800 0.032 0.000 0.953 264 D HN 0.921 nan 8.370 nan 0.000 0.478 265 E N 1.174 121.400 120.200 0.042 0.000 2.085 265 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 265 E C 1.954 178.580 176.600 0.044 0.000 0.994 265 E CA 1.266 57.694 56.400 0.045 0.000 0.801 265 E CB 0.187 29.908 29.700 0.036 0.000 0.743 265 E HN 0.140 nan 8.360 nan 0.000 0.453 266 R N 0.021 120.539 120.500 0.031 0.000 2.093 266 R HA 0.007 4.346 4.340 -0.001 0.000 0.224 266 R C 2.505 178.811 176.300 0.009 0.000 1.101 266 R CA 1.061 57.171 56.100 0.017 0.000 0.979 266 R CB -0.534 29.771 30.300 0.008 0.000 0.877 266 R HN 0.155 nan 8.270 nan 0.000 0.441 267 V N 2.286 122.214 119.914 0.024 0.000 2.287 267 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 267 V C 1.661 177.823 176.094 0.114 0.000 1.053 267 V CA 2.110 64.426 62.300 0.027 0.000 1.027 267 V CB -0.458 31.417 31.823 0.086 0.000 0.646 267 V HN 0.182 nan 8.190 nan 0.000 0.447 268 D N -1.012 119.487 120.400 0.165 0.000 2.144 268 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 268 D C 2.058 178.454 176.300 0.160 0.000 0.984 268 D CA 1.216 55.348 54.000 0.220 0.000 0.834 268 D CB -0.193 40.690 40.800 0.137 0.000 0.955 268 D HN 0.340 nan 8.370 nan 0.000 0.465 269 M N -0.519 119.128 119.600 0.079 0.000 2.117 269 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 269 M C 1.868 178.175 176.300 0.011 0.000 1.065 269 M CA 0.983 56.308 55.300 0.042 0.000 1.114 269 M CB 0.078 32.690 32.600 0.020 0.000 1.361 269 M HN -0.039 nan 8.290 nan 0.000 0.408 270 M N -0.837 118.735 119.600 -0.046 0.000 2.073 270 M HA -0.252 4.228 4.480 -0.001 0.000 0.258 270 M C 2.102 178.323 176.300 -0.130 0.000 1.070 270 M CA 2.065 57.282 55.300 -0.138 0.000 1.103 270 M CB -1.458 30.982 32.600 -0.267 0.000 1.321 270 M HN 0.272 nan 8.290 nan 0.000 0.405 271 Y N 0.751 121.049 120.300 -0.003 0.000 2.165 271 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 271 Y C 2.381 178.274 175.900 -0.013 0.000 1.155 271 Y CA 1.341 59.437 58.100 -0.006 0.000 1.164 271 Y CB -1.078 37.387 38.460 0.008 0.000 0.978 271 Y HN 0.416 nan 8.280 nan 0.000 0.513 272 N N -0.501 118.286 118.700 0.146 0.000 2.309 272 N HA -0.119 4.621 4.740 -0.001 0.000 0.182 272 N C 1.854 177.377 175.510 0.023 0.000 1.018 272 N CA 1.074 54.169 53.050 0.076 0.000 0.876 272 N CB -0.179 38.347 38.487 0.066 0.000 0.972 272 N HN 0.359 nan 8.380 nan 0.000 0.434 273 A N 0.517 123.337 122.820 -0.000 0.000 2.021 273 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 273 A C 1.300 178.852 177.584 -0.053 0.000 1.163 273 A CA 0.205 52.224 52.037 -0.031 0.000 0.676 273 A CB -0.024 18.956 19.000 -0.034 0.000 0.818 273 A HN 0.256 nan 8.150 nan 0.000 0.453 274 C N -0.251 119.014 119.300 -0.058 0.000 2.403 274 C HA 0.383 4.843 4.460 -0.001 0.000 0.361 274 C C 1.126 176.036 174.990 -0.133 0.000 1.274 274 C CA -0.524 58.432 59.018 -0.103 0.000 2.433 274 C CB 0.769 28.443 27.740 -0.109 0.000 2.323 274 C HN 0.580 nan 8.230 nan 0.000 0.614 275 D N -0.352 119.913 120.400 -0.225 0.000 2.324 275 D HA 0.122 4.761 4.640 -0.001 0.000 0.212 275 D C -0.191 175.894 176.300 -0.357 0.000 0.984 275 D CA 1.108 54.941 54.000 -0.279 0.000 0.885 275 D CB 0.429 41.031 40.800 -0.331 0.000 0.996 275 D HN 0.314 nan 8.370 nan 0.000 0.505 276 V N 2.236 121.898 119.914 -0.420 0.000 2.686 276 V HA 0.276 4.395 4.120 -0.001 0.000 0.306 276 V C -0.652 175.373 176.094 -0.116 0.000 1.065 276 V CA -0.896 61.182 62.300 -0.371 0.000 0.894 276 V CB 2.820 34.305 31.823 -0.564 0.000 1.004 276 V HN -0.115 nan 8.190 nan 0.000 0.424 277 I N 4.719 125.263 120.570 -0.042 0.000 2.359 277 I HA 0.572 4.741 4.170 -0.001 0.000 0.294 277 I C -0.053 176.131 176.117 0.112 0.000 0.987 277 I CA -0.722 60.616 61.300 0.063 0.000 1.225 277 I CB 1.496 39.553 38.000 0.094 0.000 1.366 277 I HN 0.306 nan 8.210 nan 0.000 0.466 278 V N 6.068 126.069 119.914 0.145 0.000 2.588 278 V HA 0.523 4.642 4.120 -0.001 0.000 0.304 278 V C -0.295 175.835 176.094 0.060 0.000 1.042 278 V CA -0.669 61.736 62.300 0.176 0.000 0.877 278 V CB 2.281 34.329 31.823 0.375 0.000 0.996 278 V HN 0.763 nan 8.190 nan 0.000 0.425 279 N N 2.802 121.540 118.700 0.063 0.000 2.519 279 N HA 0.321 5.060 4.740 -0.001 0.000 0.286 279 N C -0.244 175.290 175.510 0.041 0.000 1.079 279 N CA -0.511 52.560 53.050 0.035 0.000 0.878 279 N CB 1.711 40.230 38.487 0.052 0.000 1.375 279 N HN 0.837 nan 8.380 nan 0.000 0.514 280 C N 1.675 120.994 119.300 0.031 0.000 2.647 280 C HA 0.487 4.946 4.460 -0.001 0.000 0.296 280 C C 1.145 176.145 174.990 0.017 0.000 1.403 280 C CA -0.796 58.238 59.018 0.026 0.000 1.781 280 C CB -2.099 25.663 27.740 0.037 0.000 2.464 280 C HN 0.610 nan 8.230 nan 0.000 0.559 281 S N 0.585 116.304 115.700 0.030 0.000 2.596 281 S HA 0.295 4.764 4.470 -0.001 0.000 0.260 281 S C 0.897 175.507 174.600 0.016 0.000 1.336 281 S CA 0.408 58.630 58.200 0.037 0.000 0.993 281 S CB 1.087 64.324 63.200 0.061 0.000 0.923 281 S HN 0.420 nan 8.310 nan 0.000 0.567 282 S N 0.390 116.101 115.700 0.019 0.000 2.470 282 S HA 0.394 4.863 4.470 -0.001 0.000 0.222 282 S C 0.678 175.290 174.600 0.020 0.000 1.024 282 S CA 0.384 58.570 58.200 -0.022 0.000 0.931 282 S CB -0.293 62.916 63.200 0.015 0.000 0.791 282 S HN 1.145 nan 8.310 nan 0.000 0.513 283 G N 0.569 109.425 108.800 0.092 0.000 2.759 283 G HA2 0.590 4.550 3.960 -0.001 0.000 0.297 283 G HA3 0.590 4.550 3.960 -0.001 0.000 0.297 283 G C -1.965 173.053 174.900 0.197 0.000 1.434 283 G CA -0.406 44.801 45.100 0.177 0.000 0.980 283 G HN 0.001 nan 8.290 nan 0.000 0.531 284 E N 0.643 121.008 120.200 0.275 0.000 2.304 284 E HA 0.433 4.782 4.350 -0.001 0.000 0.277 284 E C 0.771 177.623 176.600 0.420 0.000 0.898 284 E CA -0.346 56.212 56.400 0.263 0.000 0.764 284 E CB 1.963 31.773 29.700 0.182 0.000 1.216 284 E HN 0.590 nan 8.360 nan 0.000 0.419 285 G N 1.789 110.809 108.800 0.368 0.000 2.456 285 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.213 285 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.213 285 G C 1.101 176.329 174.900 0.547 0.000 1.215 285 G CA 0.475 45.833 45.100 0.429 0.000 0.805 285 G HN 0.478 nan 8.290 nan 0.000 0.537 286 F N 0.679 120.754 119.950 0.208 0.000 2.437 286 F HA 0.383 4.910 4.527 -0.001 0.000 0.288 286 F C 1.467 177.290 175.800 0.038 0.000 1.085 286 F CA 1.118 59.165 58.000 0.079 0.000 1.430 286 F CB 0.787 39.725 39.000 -0.104 0.000 1.120 286 F HN 0.408 nan 8.300 nan 0.000 0.556 287 G N 1.646 110.309 108.800 -0.229 0.000 2.427 287 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.193 287 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.193 287 G C 0.310 175.015 174.900 -0.326 0.000 1.086 287 G CA 0.184 45.044 45.100 -0.400 0.000 0.818 287 G HN 0.518 nan 8.290 nan 0.000 0.490 288 L N -1.522 119.774 121.223 0.120 0.000 1.971 288 L HA 0.162 4.501 4.340 -0.001 0.000 0.208 288 L C 2.467 179.424 176.870 0.144 0.000 1.083 288 L CA 1.163 56.165 54.840 0.270 0.000 0.753 288 L CB -1.001 41.268 42.059 0.350 0.000 0.893 288 L HN 0.268 nan 8.230 nan 0.000 0.436 289 C N 0.931 120.318 119.300 0.145 0.000 2.980 289 C HA 0.199 4.658 4.460 -0.001 0.000 0.486 289 C C 1.659 176.750 174.990 0.169 0.000 1.258 289 C CA 0.668 59.785 59.018 0.165 0.000 1.481 289 C CB -2.261 25.575 27.740 0.160 0.000 1.742 289 C HN 0.784 nan 8.230 nan 0.000 0.617 290 S N -1.663 114.107 115.700 0.117 0.000 3.352 290 S HA 0.092 4.561 4.470 -0.001 0.000 0.242 290 S C 1.816 176.489 174.600 0.121 0.000 1.075 290 S CA 0.554 58.823 58.200 0.115 0.000 1.026 290 S CB -0.742 62.520 63.200 0.103 0.000 1.009 290 S HN 0.468 nan 8.310 nan 0.000 0.429 291 A N 3.035 125.968 122.820 0.189 0.000 2.023 291 A HA -0.272 4.047 4.320 -0.001 0.000 0.223 291 A C 2.050 179.636 177.584 0.004 0.000 1.180 291 A CA 2.235 54.353 52.037 0.136 0.000 0.659 291 A CB -0.950 17.894 19.000 -0.259 0.000 0.817 291 A HN 0.728 nan 8.150 nan 0.000 0.466 292 E N -0.707 119.383 120.200 -0.183 0.000 2.085 292 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 292 E C 2.128 178.497 176.600 -0.385 0.000 0.994 292 E CA 1.391 57.522 56.400 -0.448 0.000 0.801 292 E CB -0.962 28.077 29.700 -1.103 0.000 0.743 292 E HN 0.614 nan 8.360 nan 0.000 0.453 293 G N 1.283 109.926 108.800 -0.263 0.000 2.421 293 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 293 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 293 G C 1.797 176.708 174.900 0.019 0.000 1.143 293 G CA 0.968 46.035 45.100 -0.056 0.000 0.784 293 G HN 0.394 nan 8.290 nan 0.000 0.541 294 A N 0.977 123.849 122.820 0.087 0.000 1.883 294 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 294 A C 2.676 180.336 177.584 0.126 0.000 1.186 294 A CA 2.562 54.708 52.037 0.183 0.000 0.624 294 A CB -0.943 18.310 19.000 0.421 0.000 0.822 294 A HN 0.884 nan 8.150 nan 0.000 0.444 295 V N -2.113 117.845 119.914 0.072 0.000 2.720 295 V HA -0.130 3.989 4.120 -0.001 0.000 0.256 295 V C 1.994 178.114 176.094 0.043 0.000 1.082 295 V CA 1.861 64.188 62.300 0.046 0.000 1.101 295 V CB -0.965 30.851 31.823 -0.012 0.000 0.693 295 V HN 0.446 nan 8.190 nan 0.000 0.479 296 L N 1.139 122.383 121.223 0.035 0.000 2.558 296 L HA 0.459 4.798 4.340 -0.001 0.000 0.225 296 L C 1.771 178.667 176.870 0.044 0.000 1.128 296 L CA 0.660 55.524 54.840 0.040 0.000 0.868 296 L CB -0.636 41.448 42.059 0.042 0.000 1.006 296 L HN 0.590 nan 8.230 nan 0.000 0.454 297 G N 1.112 109.944 108.800 0.053 0.000 2.256 297 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.272 297 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.272 297 G C -0.062 174.850 174.900 0.021 0.000 1.076 297 G CA -0.043 45.087 45.100 0.049 0.000 0.882 297 G HN 0.263 nan 8.290 nan 0.000 0.497 298 K N 1.077 121.482 120.400 0.009 0.000 2.156 298 K HA 0.557 4.876 4.320 -0.001 0.000 0.271 298 K C -1.868 174.683 176.600 -0.082 0.000 0.995 298 K CA -2.028 54.232 56.287 -0.046 0.000 0.890 298 K CB 1.621 34.104 32.500 -0.029 0.000 1.073 298 K HN 0.093 nan 8.250 nan 0.000 0.454 299 P HA 0.051 nan 4.420 nan 0.000 0.271 299 P C -0.887 176.199 177.300 -0.356 0.000 1.216 299 P CA 0.096 62.978 63.100 -0.363 0.000 0.776 299 P CB 0.616 31.744 31.700 -0.953 0.000 0.881 300 L N 3.788 124.902 121.223 -0.182 0.000 2.365 300 L HA 0.545 4.885 4.340 -0.001 0.000 0.273 300 L C 0.322 177.252 176.870 0.100 0.000 1.000 300 L CA -0.940 53.848 54.840 -0.087 0.000 0.819 300 L CB 1.865 43.795 42.059 -0.215 0.000 1.284 300 L HN 0.262 nan 8.230 nan 0.000 0.418 301 I N 4.724 125.375 120.570 0.135 0.000 2.362 301 I HA 0.462 4.631 4.170 -0.001 0.000 0.289 301 I C -0.392 175.778 176.117 0.089 0.000 0.994 301 I CA -0.483 60.932 61.300 0.193 0.000 1.158 301 I CB 1.687 39.819 38.000 0.219 0.000 1.315 301 I HN 0.493 nan 8.210 nan 0.000 0.451 302 I N 2.600 123.209 120.570 0.064 0.000 2.686 302 I HA 0.550 4.719 4.170 -0.001 0.000 0.295 302 I C -0.059 176.087 176.117 0.050 0.000 1.114 302 I CA -0.658 60.659 61.300 0.028 0.000 1.038 302 I CB 2.279 40.255 38.000 -0.040 0.000 1.238 302 I HN 0.472 nan 8.210 nan 0.000 0.420 303 S N 3.617 119.340 115.700 0.039 0.000 2.531 303 S HA 0.535 5.004 4.470 -0.001 0.000 0.279 303 S C 0.583 175.207 174.600 0.040 0.000 1.305 303 S CA -0.363 57.852 58.200 0.025 0.000 1.058 303 S CB 1.285 64.484 63.200 -0.002 0.000 0.899 303 S HN 1.015 nan 8.310 nan 0.000 0.493 304 A N 3.357 126.198 122.820 0.035 0.000 3.026 304 A HA 0.487 4.806 4.320 -0.001 0.000 0.272 304 A C 0.427 178.042 177.584 0.051 0.000 1.782 304 A CA -0.587 51.480 52.037 0.049 0.000 1.451 304 A CB -1.449 17.574 19.000 0.039 0.000 1.081 304 A HN 1.352 nan 8.150 nan 0.000 0.611 305 V N -1.326 118.622 119.914 0.056 0.000 2.914 305 V HA 0.944 5.063 4.120 -0.001 0.000 0.314 305 V C 0.905 177.042 176.094 0.072 0.000 1.084 305 V CA -0.214 62.126 62.300 0.068 0.000 0.963 305 V CB 0.688 32.540 31.823 0.048 0.000 1.025 305 V HN 1.804 nan 8.190 nan 0.000 0.432 306 G N 2.650 111.475 108.800 0.041 0.000 2.660 306 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.338 306 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.338 306 G C 1.103 175.947 174.900 -0.094 0.000 1.336 306 G CA 1.102 46.161 45.100 -0.069 0.000 0.990 306 G HN 2.177 nan 8.290 nan 0.000 0.537 307 G N -0.227 108.618 108.800 0.075 0.000 2.448 307 G HA2 0.204 4.163 3.960 -0.001 0.000 0.219 307 G HA3 0.204 4.163 3.960 -0.001 0.000 0.219 307 G C 2.086 176.971 174.900 -0.025 0.000 1.127 307 G CA 2.553 47.674 45.100 0.035 0.000 0.766 307 G HN 1.729 nan 8.290 nan 0.000 0.552 308 A N 0.812 123.650 122.820 0.031 0.000 1.933 308 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 308 A C 2.055 179.747 177.584 0.180 0.000 1.175 308 A CA 2.116 54.216 52.037 0.104 0.000 0.628 308 A CB -0.391 18.696 19.000 0.145 0.000 0.814 308 A HN 0.359 nan 8.150 nan 0.000 0.444 309 D N -0.273 120.182 120.400 0.093 0.000 2.183 309 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 309 D C 1.178 177.504 176.300 0.044 0.000 0.969 309 D CA 1.236 55.281 54.000 0.075 0.000 0.842 309 D CB -0.100 40.718 40.800 0.029 0.000 0.957 309 D HN 0.359 nan 8.370 nan 0.000 0.484 310 D N -0.835 119.565 120.400 0.000 0.000 2.144 310 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 310 D C 1.641 177.946 176.300 0.009 0.000 0.978 310 D CA 0.709 54.701 54.000 -0.014 0.000 0.833 310 D CB -0.439 40.336 40.800 -0.042 0.000 0.961 310 D HN 0.358 nan 8.370 nan 0.000 0.470 311 Y N 0.018 120.218 120.300 -0.168 0.000 2.220 311 Y HA -0.027 4.522 4.550 -0.001 0.000 0.291 311 Y C 0.265 176.001 175.900 -0.274 0.000 1.129 311 Y CA 0.854 58.758 58.100 -0.328 0.000 1.161 311 Y CB 0.062 38.105 38.460 -0.695 0.000 0.997 311 Y HN -0.252 nan 8.280 nan 0.000 0.522 312 F N 0.187 120.208 119.950 0.118 0.000 2.420 312 F HA 0.294 4.820 4.527 -0.001 0.000 0.342 312 F C 0.556 176.204 175.800 -0.253 0.000 1.113 312 F CA -1.060 56.891 58.000 -0.082 0.000 1.059 312 F CB 1.029 40.027 39.000 -0.003 0.000 1.128 312 F HN -0.263 nan 8.300 nan 0.000 0.475 313 S N 1.929 117.345 115.700 -0.472 0.000 2.562 313 S HA 0.198 4.668 4.470 -0.001 0.000 0.281 313 S C 1.504 175.995 174.600 -0.183 0.000 1.333 313 S CA -0.133 57.850 58.200 -0.361 0.000 1.052 313 S CB 1.009 63.843 63.200 -0.609 0.000 0.884 313 S HN 0.919 nan 8.310 nan 0.000 0.506 314 G N 2.712 111.451 108.800 -0.101 0.000 2.485 314 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.221 314 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.221 314 G C 0.956 175.815 174.900 -0.068 0.000 1.115 314 G CA 0.912 45.968 45.100 -0.073 0.000 0.751 314 G HN 0.860 nan 8.290 nan 0.000 0.567 315 D N -0.572 119.764 120.400 -0.107 0.000 2.305 315 D HA -0.033 4.606 4.640 -0.001 0.000 0.206 315 D C 2.436 178.629 176.300 -0.179 0.000 0.974 315 D CA 1.045 54.983 54.000 -0.104 0.000 0.871 315 D CB 0.084 40.818 40.800 -0.109 0.000 0.947 315 D HN 0.533 nan 8.370 nan 0.000 0.516 316 C N -0.389 118.797 119.300 -0.191 0.000 2.791 316 C HA 0.496 4.955 4.460 -0.001 0.000 0.270 316 C C 0.763 175.789 174.990 0.060 0.000 1.257 316 C CA -0.529 58.385 59.018 -0.174 0.000 1.699 316 C CB -0.485 27.136 27.740 -0.198 0.000 1.904 316 C HN -0.143 nan 8.230 nan 0.000 0.603 317 V N -0.821 119.198 119.914 0.174 0.000 3.159 317 V HA 0.383 4.502 4.120 -0.001 0.000 0.308 317 V C -1.734 174.543 176.094 0.306 0.000 1.190 317 V CA -0.724 61.706 62.300 0.217 0.000 1.037 317 V CB 2.464 34.210 31.823 -0.129 0.000 1.060 317 V HN 0.357 nan 8.190 nan 0.000 0.437 318 Y N 3.269 123.670 120.300 0.169 0.000 2.504 318 Y HA 0.459 5.008 4.550 -0.002 0.000 0.339 318 Y C 0.404 176.288 175.900 -0.026 0.000 0.974 318 Y CA -0.329 57.777 58.100 0.011 0.000 1.232 318 Y CB 0.515 38.968 38.460 -0.013 0.000 1.108 318 Y HN 0.455 nan 8.280 nan 0.000 0.509 319 K N 7.339 127.760 120.400 0.036 0.000 2.201 319 K HA 0.435 4.754 4.320 -0.001 0.000 0.278 319 K C -1.068 175.567 176.600 0.058 0.000 1.027 319 K CA -0.446 55.867 56.287 0.043 0.000 0.909 319 K CB 1.489 33.976 32.500 -0.022 0.000 1.062 319 K HN 0.641 nan 8.250 nan 0.000 0.465 320 I N 3.430 124.051 120.570 0.085 0.000 2.406 320 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 320 I C 0.083 176.209 176.117 0.014 0.000 0.999 320 I CA -0.806 60.527 61.300 0.056 0.000 1.124 320 I CB 1.517 39.547 38.000 0.049 0.000 1.289 320 I HN 0.290 nan 8.210 nan 0.000 0.441 321 K N 6.455 126.858 120.400 0.005 0.000 2.270 321 K HA 0.317 4.637 4.320 -0.001 0.000 0.276 321 K C -2.368 174.225 176.600 -0.011 0.000 1.023 321 K CA -1.532 54.763 56.287 0.013 0.000 0.955 321 K CB 0.389 32.906 32.500 0.028 0.000 0.975 321 K HN 0.203 nan 8.250 nan 0.000 0.471 322 P HA -0.027 nan 4.420 nan 0.000 0.264 322 P C -0.197 177.072 177.300 -0.052 0.000 1.183 322 P CA 0.396 63.405 63.100 -0.151 0.000 0.763 322 P CB 0.604 32.085 31.700 -0.366 0.000 0.807 323 S N 0.635 116.287 115.700 -0.080 0.000 2.511 323 S HA 0.429 4.899 4.470 -0.001 0.000 0.214 323 S C 0.453 175.064 174.600 0.018 0.000 0.997 323 S CA 0.283 58.479 58.200 -0.007 0.000 0.908 323 S CB 0.211 63.398 63.200 -0.021 0.000 0.803 323 S HN 0.681 nan 8.310 nan 0.000 0.504 324 A N 0.250 123.020 122.820 -0.084 0.000 2.612 324 A HA 0.702 5.021 4.320 -0.001 0.000 0.293 324 A C -2.345 175.128 177.584 -0.185 0.000 1.075 324 A CA -0.737 51.307 52.037 0.012 0.000 0.680 324 A CB 0.811 19.822 19.000 0.018 0.000 1.279 324 A HN 0.315 nan 8.150 nan 0.000 0.411 325 W N 0.427 121.748 121.300 0.036 0.000 2.736 325 W HA 0.724 5.383 4.660 -0.002 0.000 0.335 325 W C -0.156 176.394 176.519 0.052 0.000 1.059 325 W CA -0.287 57.087 57.345 0.048 0.000 1.226 325 W CB 1.715 31.205 29.460 0.050 0.000 1.416 325 W HN 0.760 nan 8.180 nan 0.000 0.505 326 I N -0.515 120.197 120.570 0.237 0.000 3.074 326 I HA 0.690 4.859 4.170 -0.001 0.000 0.310 326 I C -0.171 176.060 176.117 0.189 0.000 1.153 326 I CA -1.162 60.243 61.300 0.175 0.000 0.993 326 I CB 1.938 40.000 38.000 0.104 0.000 1.237 326 I HN 0.202 nan 8.210 nan 0.000 0.443 327 S N 1.525 117.316 115.700 0.152 0.000 2.565 327 S HA 0.426 4.895 4.470 -0.001 0.000 0.276 327 S C 0.158 174.832 174.600 0.123 0.000 1.326 327 S CA -0.359 57.928 58.200 0.143 0.000 1.045 327 S CB 1.156 64.425 63.200 0.115 0.000 0.918 327 S HN 0.504 nan 8.310 nan 0.000 0.505 328 V N 4.325 124.315 119.914 0.127 0.000 3.085 328 V HA 0.183 4.302 4.120 -0.001 0.000 0.345 328 V C 0.651 176.800 176.094 0.091 0.000 1.397 328 V CA -0.240 62.124 62.300 0.107 0.000 1.165 328 V CB 0.214 32.107 31.823 0.116 0.000 1.153 328 V HN 0.794 nan 8.190 nan 0.000 0.495 329 D N 1.618 122.069 120.400 0.086 0.000 2.309 329 D HA -0.158 4.481 4.640 -0.001 0.000 0.212 329 D C 1.849 178.181 176.300 0.053 0.000 0.968 329 D CA 1.455 55.497 54.000 0.069 0.000 0.882 329 D CB 0.056 40.893 40.800 0.061 0.000 0.918 329 D HN 0.656 nan 8.370 nan 0.000 0.503 330 D N 0.333 120.765 120.400 0.054 0.000 2.277 330 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 330 D C 1.697 178.020 176.300 0.037 0.000 0.962 330 D CA 0.229 54.254 54.000 0.042 0.000 0.865 330 D CB -0.258 40.569 40.800 0.044 0.000 0.939 330 D HN 0.142 nan 8.370 nan 0.000 0.510 331 R N -0.025 120.502 120.500 0.044 0.000 2.189 331 R HA 0.044 4.383 4.340 -0.001 0.000 0.218 331 R C -0.152 176.167 176.300 0.033 0.000 1.074 331 R CA 0.713 56.835 56.100 0.036 0.000 0.991 331 R CB 0.165 30.493 30.300 0.047 0.000 0.883 331 R HN 0.153 nan 8.270 nan 0.000 0.457 332 D N -3.433 116.989 120.400 0.037 0.000 2.720 332 D HA 0.103 4.742 4.640 -0.001 0.000 0.239 332 D C 0.122 176.444 176.300 0.036 0.000 1.218 332 D CA -0.188 53.835 54.000 0.039 0.000 0.748 332 D CB 1.204 42.034 40.800 0.050 0.000 1.387 332 D HN -0.029 nan 8.370 nan 0.000 0.438 333 G N 0.585 109.403 108.800 0.031 0.000 2.509 333 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.218 333 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.218 333 G C 1.414 176.332 174.900 0.030 0.000 1.124 333 G CA 0.653 45.769 45.100 0.025 0.000 0.776 333 G HN 0.500 nan 8.290 nan 0.000 0.547 334 I N 0.100 120.696 120.570 0.043 0.000 2.364 334 I HA 0.264 4.434 4.170 -0.001 0.000 0.241 334 I C 1.873 178.034 176.117 0.073 0.000 1.082 334 I CA 0.924 62.257 61.300 0.055 0.000 1.401 334 I CB -0.448 37.588 38.000 0.060 0.000 1.126 334 I HN 0.358 nan 8.210 nan 0.000 0.429 335 G N 0.180 109.030 108.800 0.082 0.000 2.693 335 G HA2 0.196 4.155 3.960 -0.001 0.000 0.226 335 G HA3 0.196 4.155 3.960 -0.001 0.000 0.226 335 G C 0.075 175.059 174.900 0.140 0.000 1.354 335 G CA -0.379 44.781 45.100 0.100 0.000 0.873 335 G HN 1.113 nan 8.290 nan 0.000 0.562 336 G N -1.840 107.057 108.800 0.161 0.000 2.278 336 G HA2 0.584 4.543 3.960 -0.001 0.000 0.265 336 G HA3 0.584 4.543 3.960 -0.001 0.000 0.265 336 G C -0.509 174.525 174.900 0.224 0.000 1.329 336 G CA 0.162 45.392 45.100 0.217 0.000 1.017 336 G HN 2.454 nan 8.290 nan 0.000 0.472 337 I N -2.720 118.022 120.570 0.286 0.000 2.689 337 I HA 0.936 5.105 4.170 -0.001 0.000 0.299 337 I C -0.743 175.632 176.117 0.430 0.000 1.059 337 I CA -0.913 60.590 61.300 0.338 0.000 1.055 337 I CB 2.397 40.615 38.000 0.364 0.000 1.243 337 I HN 0.610 nan 8.210 nan 0.000 0.425 338 E N 2.722 123.128 120.200 0.343 0.000 2.343 338 E HA 0.580 4.929 4.350 -0.001 0.000 0.270 338 E C -0.810 175.603 176.600 -0.311 0.000 0.895 338 E CA -1.153 55.327 56.400 0.134 0.000 0.767 338 E CB 2.552 32.305 29.700 0.089 0.000 1.248 338 E HN 0.934 nan 8.360 nan 0.000 0.440 339 G N 1.787 110.055 108.800 -0.886 0.000 2.335 339 G HA2 0.539 4.499 3.960 -0.001 0.000 0.314 339 G HA3 0.539 4.499 3.960 -0.001 0.000 0.314 339 G C -0.565 173.940 174.900 -0.658 0.000 1.129 339 G CA -0.370 43.826 45.100 -1.506 0.000 0.912 339 G HN 0.324 nan 8.290 nan 0.000 0.443 340 I N 3.244 123.512 120.570 -0.505 0.000 2.336 340 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 340 I C 0.787 176.781 176.117 -0.205 0.000 0.991 340 I CA -0.804 60.343 61.300 -0.256 0.000 1.227 340 I CB 1.711 39.614 38.000 -0.163 0.000 1.366 340 I HN 0.522 nan 8.210 nan 0.000 0.466 341 I N 1.917 122.400 120.570 -0.144 0.000 2.823 341 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 341 I C -0.028 176.033 176.117 -0.094 0.000 1.091 341 I CA -0.345 60.891 61.300 -0.108 0.000 1.365 341 I CB 0.607 38.556 38.000 -0.085 0.000 1.427 341 I HN 0.445 nan 8.210 nan 0.000 0.583 342 D N 3.512 123.864 120.400 -0.081 0.000 2.308 342 D HA 0.067 4.707 4.640 -0.001 0.000 0.251 342 D C 0.819 177.059 176.300 -0.100 0.000 1.127 342 D CA -0.307 53.646 54.000 -0.077 0.000 0.876 342 D CB 1.853 42.618 40.800 -0.058 0.000 1.176 342 D HN 0.553 nan 8.370 nan 0.000 0.446 343 V N 4.038 123.889 119.914 -0.105 0.000 2.324 343 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 343 V C 1.160 177.165 176.094 -0.148 0.000 1.060 343 V CA 2.248 64.468 62.300 -0.133 0.000 1.042 343 V CB -0.276 31.475 31.823 -0.120 0.000 0.650 343 V HN 0.576 nan 8.190 nan 0.000 0.450 344 D N -0.209 120.125 120.400 -0.109 0.000 2.219 344 D HA -0.114 4.525 4.640 -0.001 0.000 0.205 344 D C 1.862 178.103 176.300 -0.099 0.000 0.970 344 D CA 1.387 55.331 54.000 -0.093 0.000 0.851 344 D CB -0.367 40.395 40.800 -0.063 0.000 0.943 344 D HN 0.554 nan 8.370 nan 0.000 0.488 345 D N 0.351 120.692 120.400 -0.099 0.000 2.178 345 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 345 D C 2.175 178.361 176.300 -0.189 0.000 0.980 345 D CA 0.180 54.126 54.000 -0.090 0.000 0.842 345 D CB -0.112 40.657 40.800 -0.052 0.000 0.948 345 D HN 0.225 nan 8.370 nan 0.000 0.472 346 L N 0.389 121.439 121.223 -0.289 0.000 2.072 346 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 346 L C 2.252 178.652 176.870 -0.784 0.000 1.079 346 L CA 0.624 55.124 54.840 -0.567 0.000 0.752 346 L CB -0.051 41.653 42.059 -0.591 0.000 0.906 346 L HN -0.077 nan 8.230 nan 0.000 0.436 347 V N 0.423 120.071 119.914 -0.443 0.000 2.282 347 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 347 V C 2.354 178.445 176.094 -0.006 0.000 1.057 347 V CA 2.111 64.320 62.300 -0.152 0.000 1.032 347 V CB -0.595 31.235 31.823 0.012 0.000 0.645 347 V HN 0.531 nan 8.190 nan 0.000 0.447 348 E N 0.500 120.663 120.200 -0.062 0.000 2.110 348 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 348 E C 2.329 178.868 176.600 -0.102 0.000 0.988 348 E CA 1.293 57.696 56.400 0.005 0.000 0.804 348 E CB -0.375 29.336 29.700 0.018 0.000 0.745 348 E HN 0.620 nan 8.360 nan 0.000 0.458 349 A N 1.275 123.859 122.820 -0.393 0.000 1.902 349 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 349 A C 2.009 179.477 177.584 -0.193 0.000 1.181 349 A CA 1.054 52.611 52.037 -0.800 0.000 0.623 349 A CB -0.939 17.503 19.000 -0.931 0.000 0.818 349 A HN 0.224 nan 8.150 nan 0.000 0.443 350 F N -0.020 119.833 119.950 -0.163 0.000 2.126 350 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 350 F C 3.040 178.850 175.800 0.016 0.000 1.096 350 F CA 1.304 59.166 58.000 -0.229 0.000 1.255 350 F CB -0.329 38.221 39.000 -0.750 0.000 0.997 350 F HN 0.397 nan 8.300 nan 0.000 0.479 351 T N -0.669 114.109 114.554 0.375 0.000 2.896 351 T HA -0.230 4.119 4.350 -0.001 0.000 0.263 351 T C 1.793 176.617 174.700 0.207 0.000 1.050 351 T CA 0.870 63.212 62.100 0.403 0.000 1.140 351 T CB -0.736 68.379 68.868 0.411 0.000 0.877 351 T HN 0.223 nan 8.240 nan 0.000 0.457 352 F N 1.286 121.210 119.950 -0.043 0.000 2.085 352 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 352 F C 1.246 176.921 175.800 -0.208 0.000 1.096 352 F CA 1.547 59.422 58.000 -0.209 0.000 1.227 352 F CB -0.440 38.306 39.000 -0.424 0.000 0.983 352 F HN 0.253 nan 8.300 nan 0.000 0.482 353 F N 0.710 120.728 119.950 0.113 0.000 2.693 353 F HA 0.159 4.685 4.527 -0.001 0.000 0.303 353 F C 2.018 177.822 175.800 0.007 0.000 1.097 353 F CA 0.101 58.105 58.000 0.006 0.000 1.330 353 F CB -0.842 38.230 39.000 0.120 0.000 1.067 353 F HN 0.037 nan 8.300 nan 0.000 0.565 354 K N -0.369 120.167 120.400 0.226 0.000 2.288 354 K HA -0.080 4.239 4.320 -0.001 0.000 0.201 354 K C -0.191 176.423 176.600 0.025 0.000 1.048 354 K CA 0.792 57.162 56.287 0.139 0.000 0.956 354 K CB -0.133 32.488 32.500 0.201 0.000 0.746 354 K HN -0.055 nan 8.250 nan 0.000 0.461 355 D N 2.733 123.114 120.400 -0.032 0.000 2.358 355 D HA -0.031 4.608 4.640 -0.001 0.000 0.258 355 D C 0.864 177.133 176.300 -0.051 0.000 1.223 355 D CA 0.063 54.016 54.000 -0.079 0.000 0.886 355 D CB 1.568 42.264 40.800 -0.174 0.000 1.120 355 D HN 0.411 nan 8.370 nan 0.000 0.482 356 E N 4.093 124.272 120.200 -0.035 0.000 2.110 356 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 356 E C 1.518 178.113 176.600 -0.009 0.000 0.988 356 E CA 1.689 58.074 56.400 -0.025 0.000 0.804 356 E CB -0.084 29.600 29.700 -0.026 0.000 0.745 356 E HN 0.479 nan 8.360 nan 0.000 0.458 357 K N 0.212 120.602 120.400 -0.017 0.000 2.147 357 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 357 K C 1.650 178.267 176.600 0.030 0.000 1.049 357 K CA 1.533 57.822 56.287 0.004 0.000 0.936 357 K CB -0.209 32.290 32.500 -0.003 0.000 0.722 357 K HN 0.034 nan 8.250 nan 0.000 0.446 358 N N 1.176 119.853 118.700 -0.039 0.000 2.188 358 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 358 N C 1.759 177.454 175.510 0.308 0.000 1.018 358 N CA 1.138 54.182 53.050 -0.011 0.000 0.858 358 N CB -0.170 37.903 38.487 -0.690 0.000 0.989 358 N HN 0.336 nan 8.380 nan 0.000 0.426 359 R N 1.186 121.813 120.500 0.212 0.000 2.073 359 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 359 R C 2.179 178.530 176.300 0.085 0.000 1.134 359 R CA 1.049 57.195 56.100 0.077 0.000 0.952 359 R CB -0.256 30.008 30.300 -0.061 0.000 0.850 359 R HN 0.261 nan 8.270 nan 0.000 0.433 360 K N 1.131 121.577 120.400 0.076 0.000 2.009 360 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 360 K C 2.111 178.779 176.600 0.112 0.000 1.049 360 K CA 1.988 58.316 56.287 0.069 0.000 0.929 360 K CB -0.014 32.514 32.500 0.047 0.000 0.714 360 K HN -0.036 nan 8.250 nan 0.000 0.440 361 E N -0.186 120.116 120.200 0.171 0.000 2.051 361 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 361 E C 1.798 178.505 176.600 0.178 0.000 0.991 361 E CA 1.649 58.153 56.400 0.174 0.000 0.799 361 E CB -0.332 29.504 29.700 0.226 0.000 0.748 361 E HN 0.414 nan 8.360 nan 0.000 0.449 362 Y N -0.181 120.228 120.300 0.181 0.000 2.314 362 Y HA 0.119 4.669 4.550 -0.001 0.000 0.293 362 Y C 2.262 178.214 175.900 0.086 0.000 1.129 362 Y CA 1.181 59.400 58.100 0.198 0.000 1.201 362 Y CB -0.740 37.972 38.460 0.421 0.000 0.999 362 Y HN 0.208 nan 8.280 nan 0.000 0.541 363 G N 0.154 109.048 108.800 0.155 0.000 2.421 363 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.216 363 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.216 363 G C 1.742 176.684 174.900 0.070 0.000 1.171 363 G CA 1.163 46.304 45.100 0.068 0.000 0.775 363 G HN 0.395 nan 8.290 nan 0.000 0.543 364 K N 0.513 120.952 120.400 0.064 0.000 2.063 364 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 364 K C 2.612 179.240 176.600 0.047 0.000 1.048 364 K CA 1.173 57.490 56.287 0.050 0.000 0.928 364 K CB -0.248 32.277 32.500 0.041 0.000 0.713 364 K HN 0.257 nan 8.250 nan 0.000 0.442 365 R N 0.664 121.173 120.500 0.015 0.000 2.070 365 R HA -0.110 4.229 4.340 -0.001 0.000 0.233 365 R C 2.469 178.821 176.300 0.086 0.000 1.137 365 R CA 1.833 57.931 56.100 -0.004 0.000 0.945 365 R CB -0.752 29.455 30.300 -0.156 0.000 0.845 365 R HN 0.212 nan 8.270 nan 0.000 0.430 366 V N -0.102 119.877 119.914 0.108 0.000 2.332 366 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 366 V C 2.390 178.630 176.094 0.243 0.000 1.055 366 V CA 2.149 64.580 62.300 0.218 0.000 1.038 366 V CB -0.957 31.003 31.823 0.229 0.000 0.651 366 V HN 0.348 nan 8.190 nan 0.000 0.450 367 Q N 0.356 120.250 119.800 0.156 0.000 2.050 367 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 367 Q C 2.069 178.138 176.000 0.115 0.000 0.980 367 Q CA 2.187 58.065 55.803 0.125 0.000 0.840 367 Q CB -0.202 28.587 28.738 0.085 0.000 0.898 367 Q HN 0.677 nan 8.270 nan 0.000 0.424 368 D N -0.063 120.402 120.400 0.108 0.000 2.104 368 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 368 D C 1.502 177.864 176.300 0.103 0.000 0.994 368 D CA 1.099 55.152 54.000 0.088 0.000 0.830 368 D CB -0.399 40.446 40.800 0.075 0.000 0.959 368 D HN 0.314 nan 8.370 nan 0.000 0.452 369 F N 0.882 120.838 119.950 0.009 0.000 2.146 369 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 369 F C 2.082 177.858 175.800 -0.040 0.000 1.096 369 F CA 0.898 58.889 58.000 -0.013 0.000 1.275 369 F CB -0.182 38.821 39.000 0.004 0.000 1.008 369 F HN -0.205 nan 8.300 nan 0.000 0.480 370 V N 0.966 120.875 119.914 -0.010 0.000 2.970 370 V HA -0.194 3.925 4.120 -0.001 0.000 0.260 370 V C 2.210 178.250 176.094 -0.090 0.000 1.100 370 V CA 1.228 63.468 62.300 -0.100 0.000 1.122 370 V CB -0.607 31.311 31.823 0.158 0.000 0.721 370 V HN 0.298 nan 8.190 nan 0.000 0.483 371 K N 0.436 120.804 120.400 -0.055 0.000 2.127 371 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 371 K C 1.756 178.312 176.600 -0.072 0.000 1.047 371 K CA 2.021 58.289 56.287 -0.031 0.000 0.927 371 K CB -0.351 32.135 32.500 -0.023 0.000 0.716 371 K HN 0.692 nan 8.250 nan 0.000 0.450 372 T N -1.145 113.305 114.554 -0.173 0.000 3.145 372 T HA 0.149 4.499 4.350 -0.001 0.000 0.255 372 T C 0.347 174.929 174.700 -0.196 0.000 1.039 372 T CA -0.476 61.520 62.100 -0.175 0.000 0.928 372 T CB 0.247 68.997 68.868 -0.198 0.000 1.029 372 T HN -0.173 nan 8.240 nan 0.000 0.554 373 K N 3.489 123.777 120.400 -0.186 0.000 2.414 373 K HA 0.246 4.565 4.320 -0.001 0.000 0.272 373 K C -2.227 174.348 176.600 -0.043 0.000 0.993 373 K CA -2.019 54.188 56.287 -0.133 0.000 0.964 373 K CB 0.090 32.561 32.500 -0.048 0.000 0.925 373 K HN 0.244 nan 8.250 nan 0.000 0.487 374 P HA -0.032 nan 4.420 nan 0.000 0.267 374 P C 0.024 177.226 177.300 -0.162 0.000 1.200 374 P CA 0.068 63.113 63.100 -0.091 0.000 0.772 374 P CB 0.466 32.125 31.700 -0.069 0.000 0.855 375 T N 1.141 115.503 114.554 -0.319 0.000 2.902 375 T HA 0.187 4.536 4.350 -0.001 0.000 0.280 375 T C 0.893 175.351 174.700 -0.403 0.000 0.992 375 T CA -0.444 61.255 62.100 -0.668 0.000 1.015 375 T CB 0.304 68.857 68.868 -0.525 0.000 1.044 375 T HN 0.368 nan 8.240 nan 0.000 0.520 376 W N 0.870 121.952 121.300 -0.363 0.000 2.342 376 W HA -0.119 4.540 4.660 -0.001 0.000 0.297 376 W C 2.099 178.542 176.519 -0.126 0.000 1.213 376 W CA 0.321 57.591 57.345 -0.125 0.000 1.251 376 W CB 0.015 29.442 29.460 -0.055 0.000 1.136 376 W HN 0.749 nan 8.180 nan 0.000 0.526 377 D N 0.285 120.720 120.400 0.059 0.000 2.116 377 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 377 D C 1.542 177.827 176.300 -0.024 0.000 0.998 377 D CA 1.732 55.731 54.000 -0.001 0.000 0.836 377 D CB -0.627 40.145 40.800 -0.046 0.000 0.951 377 D HN 0.188 nan 8.370 nan 0.000 0.449 378 D N 0.209 120.571 120.400 -0.064 0.000 2.117 378 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 378 D C 2.401 178.677 176.300 -0.039 0.000 0.982 378 D CA 0.327 54.289 54.000 -0.063 0.000 0.828 378 D CB -0.237 40.509 40.800 -0.090 0.000 0.967 378 D HN 0.273 nan 8.370 nan 0.000 0.464 379 I N 1.061 121.625 120.570 -0.010 0.000 2.142 379 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 379 I C 2.427 178.553 176.117 0.015 0.000 1.078 379 I CA 0.992 62.307 61.300 0.025 0.000 1.343 379 I CB -0.111 37.960 38.000 0.118 0.000 1.046 379 I HN -0.117 nan 8.210 nan 0.000 0.405 380 S N -0.206 115.528 115.700 0.056 0.000 2.382 380 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 380 S C 2.144 176.712 174.600 -0.054 0.000 1.027 380 S CA 1.661 59.859 58.200 -0.003 0.000 0.991 380 S CB -0.328 62.882 63.200 0.018 0.000 0.823 380 S HN 0.502 nan 8.310 nan 0.000 0.469 381 S N 1.534 117.209 115.700 -0.041 0.000 2.382 381 S HA -0.194 4.275 4.470 -0.001 0.000 0.228 381 S C 1.638 176.202 174.600 -0.060 0.000 1.027 381 S CA 1.777 59.947 58.200 -0.050 0.000 0.991 381 S CB -0.488 62.687 63.200 -0.043 0.000 0.823 381 S HN 0.591 nan 8.310 nan 0.000 0.469 382 D N 0.140 120.500 120.400 -0.067 0.000 2.224 382 D HA 0.017 4.657 4.640 -0.001 0.000 0.205 382 D C 1.803 178.031 176.300 -0.120 0.000 0.965 382 D CA 0.946 54.901 54.000 -0.075 0.000 0.852 382 D CB -0.224 40.530 40.800 -0.077 0.000 0.947 382 D HN 0.543 nan 8.370 nan 0.000 0.494 383 I N 0.984 121.438 120.570 -0.192 0.000 2.179 383 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 383 I C 2.538 178.366 176.117 -0.482 0.000 1.088 383 I CA 0.863 61.927 61.300 -0.394 0.000 1.357 383 I CB -0.426 37.316 38.000 -0.429 0.000 1.051 383 I HN 0.232 nan 8.210 nan 0.000 0.409 384 I N 0.558 120.985 120.570 -0.237 0.000 2.286 384 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 384 I C 1.881 178.010 176.117 0.019 0.000 1.115 384 I CA 1.853 63.114 61.300 -0.064 0.000 1.392 384 I CB -0.423 37.600 38.000 0.039 0.000 1.065 384 I HN 0.243 nan 8.210 nan 0.000 0.418 385 D N 1.038 121.440 120.400 0.003 0.000 2.104 385 D HA -0.236 4.404 4.640 -0.001 0.000 0.194 385 D C 1.973 178.345 176.300 0.119 0.000 0.994 385 D CA 1.436 55.469 54.000 0.055 0.000 0.830 385 D CB -0.569 40.254 40.800 0.038 0.000 0.959 385 D HN 0.419 nan 8.370 nan 0.000 0.452 386 F N 1.158 121.059 119.950 -0.081 0.000 2.095 386 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 386 F C 2.227 178.119 175.800 0.154 0.000 1.104 386 F CA 1.271 59.260 58.000 -0.018 0.000 1.232 386 F CB -0.814 38.124 39.000 -0.103 0.000 0.987 386 F HN -0.074 nan 8.300 nan 0.000 0.475 387 F N 0.100 120.035 119.950 -0.025 0.000 2.134 387 F HA -0.293 4.233 4.527 -0.001 0.000 0.299 387 F C 2.332 178.059 175.800 -0.122 0.000 1.097 387 F CA 0.675 58.592 58.000 -0.139 0.000 1.264 387 F CB -0.653 38.312 39.000 -0.058 0.000 1.001 387 F HN 0.010 nan 8.300 nan 0.000 0.479 388 N N 0.635 119.427 118.700 0.153 0.000 2.069 388 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 388 N C 2.019 177.545 175.510 0.026 0.000 1.031 388 N CA 1.886 54.986 53.050 0.083 0.000 0.852 388 N CB -0.803 37.745 38.487 0.101 0.000 1.018 388 N HN 0.268 nan 8.380 nan 0.000 0.423 389 S N 0.564 116.275 115.700 0.017 0.000 2.423 389 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 389 S C 2.042 176.605 174.600 -0.063 0.000 1.014 389 S CA 0.526 58.724 58.200 -0.005 0.000 0.965 389 S CB -0.475 62.748 63.200 0.039 0.000 0.785 389 S HN 0.256 nan 8.310 nan 0.000 0.495 390 L N 0.279 121.419 121.223 -0.138 0.000 2.240 390 L HA 0.222 4.561 4.340 -0.001 0.000 0.211 390 L C 2.176 178.981 176.870 -0.109 0.000 1.106 390 L CA 0.587 55.325 54.840 -0.170 0.000 0.793 390 L CB -0.394 41.488 42.059 -0.295 0.000 0.927 390 L HN 0.298 nan 8.230 nan 0.000 0.446 391 L N -0.930 120.244 121.223 -0.081 0.000 2.554 391 L HA 0.059 4.398 4.340 -0.001 0.000 0.226 391 L C 0.545 177.389 176.870 -0.044 0.000 1.137 391 L CA 0.133 54.932 54.840 -0.068 0.000 0.863 391 L CB 0.005 42.025 42.059 -0.065 0.000 0.985 391 L HN 0.268 nan 8.230 nan 0.000 0.451 392 R N 0.000 120.480 120.500 -0.033 0.000 2.786 392 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 392 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 392 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535