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 3oy7_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 0.000 176.166 176.300 -0.223 0.000 1.140 1 M CA 0.000 55.091 55.300 -0.349 0.000 0.988 1 M CB 0.000 32.301 32.600 -0.497 0.000 1.302 2 K N 2.113 122.422 120.400 -0.152 0.000 2.211 2 K HA 0.697 5.017 4.320 -0.000 0.000 0.275 2 K C -1.823 174.694 176.600 -0.138 0.000 1.024 2 K CA -0.715 55.506 56.287 -0.110 0.000 0.887 2 K CB 1.154 33.602 32.500 -0.088 0.000 1.084 2 K HN 0.724 nan 8.250 nan 0.000 0.463 3 L N 7.064 128.216 121.223 -0.117 0.000 2.409 3 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 3 L C -1.416 175.398 176.870 -0.094 0.000 0.980 3 L CA -0.666 54.091 54.840 -0.139 0.000 0.826 3 L CB 1.465 43.453 42.059 -0.118 0.000 1.268 3 L HN 0.737 nan 8.230 nan 0.000 0.407 4 I N 5.857 126.372 120.570 -0.092 0.000 2.378 4 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 4 I C -0.303 175.812 176.117 -0.003 0.000 0.992 4 I CA -0.561 60.726 61.300 -0.021 0.000 1.154 4 I CB 2.121 40.129 38.000 0.014 0.000 1.315 4 I HN 0.488 nan 8.210 nan 0.000 0.448 5 I N 6.863 127.461 120.570 0.048 0.000 2.339 5 I HA 0.253 4.422 4.170 -0.000 0.000 0.290 5 I C -0.266 175.900 176.117 0.082 0.000 0.994 5 I CA -0.835 60.507 61.300 0.070 0.000 1.191 5 I CB 1.705 39.769 38.000 0.106 0.000 1.343 5 I HN 0.184 nan 8.210 nan 0.000 0.458 6 V N 6.302 126.225 119.914 0.015 0.000 2.372 6 V HA 0.704 4.824 4.120 -0.000 0.000 0.261 6 V C 0.662 176.765 176.094 0.015 0.000 1.055 6 V CA -0.018 62.252 62.300 -0.051 0.000 0.930 6 V CB 0.172 31.759 31.823 -0.392 0.000 1.031 6 V HN 1.007 nan 8.190 nan 0.000 0.479 7 G N 3.135 111.975 108.800 0.066 0.000 2.548 7 G HA2 0.654 4.613 3.960 -0.000 0.000 0.301 7 G HA3 0.654 4.613 3.960 -0.000 0.000 0.301 7 G C -0.656 174.268 174.900 0.040 0.000 1.349 7 G CA -0.306 44.822 45.100 0.048 0.000 0.792 7 G HN 0.882 nan 8.290 nan 0.000 0.481 8 A N 0.031 122.879 122.820 0.047 0.000 2.540 8 A HA 0.428 4.747 4.320 -0.000 0.000 0.239 8 A C 0.577 178.233 177.584 0.121 0.000 1.061 8 A CA -0.007 52.094 52.037 0.106 0.000 0.758 8 A CB -0.255 18.852 19.000 0.179 0.000 0.991 8 A HN 0.838 nan 8.150 nan 0.000 0.502 9 H N 1.969 121.055 119.070 0.028 0.000 2.757 9 H HA 0.076 4.632 4.556 -0.000 0.000 0.370 9 H C 1.356 176.719 175.328 0.058 0.000 1.172 9 H CA 0.767 56.829 56.048 0.023 0.000 1.426 9 H CB 0.933 30.682 29.762 -0.022 0.000 1.438 9 H HN 0.729 nan 8.280 nan 0.000 0.612 10 S N 2.011 117.503 115.700 -0.347 0.000 2.380 10 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 10 S C 2.152 176.755 174.600 0.005 0.000 1.043 10 S CA 1.833 59.925 58.200 -0.179 0.000 1.038 10 S CB -0.244 62.738 63.200 -0.364 0.000 0.872 10 S HN 0.770 nan 8.310 nan 0.000 0.456 11 S N 0.678 116.513 115.700 0.225 0.000 2.515 11 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 11 S C 0.623 175.312 174.600 0.147 0.000 0.987 11 S CA -0.077 58.244 58.200 0.200 0.000 0.936 11 S CB -0.507 62.867 63.200 0.290 0.000 0.766 11 S HN 0.199 nan 8.310 nan 0.000 0.528 12 V N 4.848 124.884 119.914 0.203 0.000 2.479 12 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 12 V C -1.762 174.311 176.094 -0.036 0.000 1.031 12 V CA -1.288 61.103 62.300 0.152 0.000 1.038 12 V CB 0.350 32.322 31.823 0.248 0.000 0.981 12 V HN 0.316 nan 8.190 nan 0.000 0.478 13 P HA 0.162 nan 4.420 nan 0.000 0.220 13 P C 0.022 177.248 177.300 -0.122 0.000 1.793 13 P CA 0.035 63.029 63.100 -0.177 0.000 0.917 13 P CB 0.264 31.794 31.700 -0.283 0.000 1.755 14 S N -1.758 113.899 115.700 -0.071 0.000 2.786 14 S HA 0.609 5.079 4.470 -0.000 0.000 0.307 14 S C 1.683 176.241 174.600 -0.070 0.000 1.121 14 S CA -0.044 58.102 58.200 -0.090 0.000 0.975 14 S CB 0.645 63.771 63.200 -0.124 0.000 1.220 14 S HN 0.062 nan 8.310 nan 0.000 0.550 15 G N -0.128 108.586 108.800 -0.143 0.000 2.491 15 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.218 15 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.218 15 G C 1.139 176.064 174.900 0.041 0.000 1.180 15 G CA 0.953 46.000 45.100 -0.088 0.000 0.774 15 G HN 0.804 nan 8.290 nan 0.000 0.562 16 Y N 0.806 121.104 120.300 -0.003 0.000 2.293 16 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 16 Y C 3.133 179.068 175.900 0.058 0.000 1.137 16 Y CA 0.005 58.086 58.100 -0.032 0.000 1.202 16 Y CB -0.300 37.982 38.460 -0.298 0.000 0.990 16 Y HN 0.264 nan 8.280 nan 0.000 0.537 17 G N 0.511 109.411 108.800 0.168 0.000 2.418 17 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 17 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 17 G C 1.614 176.569 174.900 0.093 0.000 1.158 17 G CA 0.910 46.082 45.100 0.119 0.000 0.771 17 G HN 0.292 nan 8.290 nan 0.000 0.545 18 R N 0.048 120.598 120.500 0.084 0.000 2.070 18 R HA -0.042 4.298 4.340 -0.000 0.000 0.233 18 R C 2.722 179.050 176.300 0.046 0.000 1.137 18 R CA 1.820 57.963 56.100 0.073 0.000 0.945 18 R CB -0.564 29.793 30.300 0.095 0.000 0.845 18 R HN 0.311 nan 8.270 nan 0.000 0.430 19 V N 0.274 120.242 119.914 0.090 0.000 2.515 19 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 19 V C 2.042 178.100 176.094 -0.060 0.000 1.058 19 V CA 1.491 63.779 62.300 -0.020 0.000 1.064 19 V CB -0.179 31.734 31.823 0.151 0.000 0.675 19 V HN 0.316 nan 8.190 nan 0.000 0.461 20 M N 0.003 119.679 119.600 0.128 0.000 2.117 20 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 20 M C 2.431 178.751 176.300 0.033 0.000 1.065 20 M CA 1.867 57.236 55.300 0.115 0.000 1.114 20 M CB -1.158 31.553 32.600 0.186 0.000 1.361 20 M HN 0.376 nan 8.290 nan 0.000 0.408 21 R N -0.405 120.113 120.500 0.030 0.000 2.152 21 R HA -0.076 4.263 4.340 -0.000 0.000 0.232 21 R C 2.128 178.411 176.300 -0.028 0.000 1.117 21 R CA 1.354 57.491 56.100 0.062 0.000 0.981 21 R CB -0.197 30.107 30.300 0.006 0.000 0.870 21 R HN 0.380 nan 8.270 nan 0.000 0.451 22 A N 0.391 123.050 122.820 -0.268 0.000 1.901 22 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 22 A C 1.996 179.287 177.584 -0.488 0.000 1.208 22 A CA 0.348 52.063 52.037 -0.538 0.000 0.644 22 A CB -0.068 18.144 19.000 -1.313 0.000 0.863 22 A HN 0.103 nan 8.150 nan 0.000 0.454 23 I N -0.243 120.050 120.570 -0.461 0.000 2.286 23 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 23 I C 2.340 178.365 176.117 -0.152 0.000 1.104 23 I CA 0.847 61.980 61.300 -0.278 0.000 1.397 23 I CB -0.064 37.812 38.000 -0.206 0.000 1.072 23 I HN 0.143 nan 8.210 nan 0.000 0.417 24 V N 1.669 121.501 119.914 -0.136 0.000 2.233 24 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 24 V C -0.379 175.603 176.094 -0.187 0.000 1.050 24 V CA 2.211 64.424 62.300 -0.144 0.000 1.010 24 V CB -2.029 29.686 31.823 -0.181 0.000 0.637 24 V HN 0.315 nan 8.190 nan 0.000 0.444 25 P HA -0.131 nan 4.420 nan 0.000 0.218 25 P C 1.666 178.904 177.300 -0.102 0.000 1.148 25 P CA 1.382 64.372 63.100 -0.184 0.000 0.822 25 P CB -0.091 31.537 31.700 -0.120 0.000 0.784 26 R N -0.923 119.521 120.500 -0.093 0.000 2.119 26 R HA 0.088 4.427 4.340 -0.000 0.000 0.222 26 R C 2.132 178.399 176.300 -0.056 0.000 1.088 26 R CA 0.855 56.917 56.100 -0.062 0.000 0.984 26 R CB -0.498 29.770 30.300 -0.052 0.000 0.884 26 R HN 0.239 nan 8.270 nan 0.000 0.447 27 I N 0.091 120.632 120.570 -0.050 0.000 2.761 27 I HA -0.130 4.039 4.170 -0.000 0.000 0.261 27 I C 1.675 177.782 176.117 -0.017 0.000 1.198 27 I CA 0.647 61.938 61.300 -0.015 0.000 1.482 27 I CB 0.034 38.062 38.000 0.047 0.000 1.100 27 I HN 0.043 nan 8.210 nan 0.000 0.445 28 S N 1.589 117.265 115.700 -0.041 0.000 2.399 28 S HA -0.180 4.289 4.470 -0.000 0.000 0.231 28 S C 1.924 176.505 174.600 -0.033 0.000 1.022 28 S CA 1.386 59.564 58.200 -0.036 0.000 0.983 28 S CB -0.219 62.940 63.200 -0.069 0.000 0.803 28 S HN 0.555 nan 8.310 nan 0.000 0.480 29 K N 1.394 121.764 120.400 -0.049 0.000 2.228 29 K HA 0.235 4.555 4.320 -0.000 0.000 0.202 29 K C 2.088 178.638 176.600 -0.083 0.000 1.051 29 K CA 1.015 57.271 56.287 -0.051 0.000 0.960 29 K CB -0.223 32.250 32.500 -0.046 0.000 0.743 29 K HN 0.284 nan 8.250 nan 0.000 0.458 30 A N 1.419 124.154 122.820 -0.142 0.000 1.903 30 A HA 0.046 4.365 4.320 -0.000 0.000 0.213 30 A C 0.501 177.846 177.584 -0.398 0.000 1.185 30 A CA 0.626 52.472 52.037 -0.319 0.000 0.628 30 A CB -0.176 18.564 19.000 -0.434 0.000 0.830 30 A HN 0.287 nan 8.150 nan 0.000 0.446 31 H N -1.670 117.405 119.070 0.008 0.000 2.977 31 H HA 0.386 4.942 4.556 -0.000 0.000 0.350 31 H C -1.134 174.190 175.328 -0.007 0.000 1.238 31 H CA -1.020 55.031 56.048 0.006 0.000 1.124 31 H CB 0.724 30.499 29.762 0.023 0.000 1.866 31 H HN 0.375 nan 8.280 nan 0.000 0.550 32 E N 1.858 122.140 120.200 0.136 0.000 2.070 32 E HA 0.294 4.643 4.350 -0.000 0.000 0.282 32 E C -0.913 175.700 176.600 0.022 0.000 1.104 32 E CA -0.331 56.097 56.400 0.047 0.000 0.876 32 E CB 0.541 30.252 29.700 0.017 0.000 1.055 32 E HN 0.262 nan 8.360 nan 0.000 0.401 33 V N 6.665 126.586 119.914 0.012 0.000 2.417 33 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 33 V C -0.685 175.393 176.094 -0.026 0.000 1.024 33 V CA -0.601 61.696 62.300 -0.005 0.000 0.861 33 V CB 1.084 32.915 31.823 0.014 0.000 0.985 33 V HN 0.585 nan 8.190 nan 0.000 0.436 34 I N 5.300 125.846 120.570 -0.041 0.000 2.569 34 I HA 0.826 4.996 4.170 -0.000 0.000 0.296 34 I C -0.864 175.291 176.117 0.064 0.000 1.028 34 I CA -0.642 60.643 61.300 -0.025 0.000 1.082 34 I CB 2.191 40.095 38.000 -0.159 0.000 1.264 34 I HN 0.328 nan 8.210 nan 0.000 0.429 35 V N 5.526 125.516 119.914 0.127 0.000 2.459 35 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 35 V C -0.633 175.586 176.094 0.209 0.000 1.029 35 V CA -0.332 62.056 62.300 0.146 0.000 0.874 35 V CB 1.459 33.330 31.823 0.079 0.000 0.985 35 V HN 0.687 nan 8.190 nan 0.000 0.438 36 F N 4.315 124.256 119.950 -0.016 0.000 2.499 36 F HA 0.587 5.114 4.527 -0.000 0.000 0.353 36 F C 1.065 176.848 175.800 -0.029 0.000 1.196 36 F CA -0.578 57.330 58.000 -0.154 0.000 1.244 36 F CB 0.063 38.859 39.000 -0.341 0.000 1.577 36 F HN 0.564 nan 8.300 nan 0.000 0.614 37 G N 6.711 115.488 108.800 -0.038 0.000 2.358 37 G HA2 0.415 4.375 3.960 -0.000 0.000 0.273 37 G HA3 0.415 4.375 3.960 -0.000 0.000 0.273 37 G C -0.372 174.468 174.900 -0.100 0.000 1.215 37 G CA -0.517 44.603 45.100 0.034 0.000 0.910 37 G HN 0.755 nan 8.290 nan 0.000 0.467 38 I N -0.636 119.857 120.570 -0.127 0.000 2.648 38 I HA 0.635 4.805 4.170 -0.000 0.000 0.304 38 I C 0.411 176.325 176.117 -0.339 0.000 1.009 38 I CA -1.287 59.798 61.300 -0.359 0.000 1.114 38 I CB 1.366 39.065 38.000 -0.501 0.000 1.293 38 I HN 0.846 nan 8.210 nan 0.000 0.449 39 H N 1.221 120.118 119.070 -0.288 0.000 2.862 39 H HA -0.125 4.431 4.556 -0.000 0.000 0.290 39 H C 0.463 175.622 175.328 -0.281 0.000 1.211 39 H CA 0.156 56.021 56.048 -0.305 0.000 1.140 39 H CB -1.439 28.184 29.762 -0.230 0.000 1.341 39 H HN 0.950 nan 8.280 nan 0.000 0.392 40 A N 0.106 122.766 122.820 -0.266 0.000 2.561 40 A HA 0.172 4.492 4.320 -0.000 0.000 0.234 40 A C 0.743 178.141 177.584 -0.308 0.000 1.055 40 A CA 0.621 52.434 52.037 -0.375 0.000 0.756 40 A CB 0.026 18.511 19.000 -0.859 0.000 0.986 40 A HN 0.425 nan 8.150 nan 0.000 0.505 41 F N 1.012 120.886 119.950 -0.126 0.000 2.721 41 F HA 0.414 4.940 4.527 -0.000 0.000 0.301 41 F C 1.567 177.317 175.800 -0.082 0.000 1.096 41 F CA 1.192 59.144 58.000 -0.080 0.000 1.308 41 F CB 0.611 39.588 39.000 -0.038 0.000 1.086 41 F HN 0.931 nan 8.300 nan 0.000 0.587 42 G N -0.577 108.237 108.800 0.025 0.000 2.564 42 G HA2 0.106 4.066 3.960 -0.000 0.000 0.139 42 G HA3 0.106 4.066 3.960 -0.000 0.000 0.139 42 G C -0.991 173.915 174.900 0.009 0.000 1.147 42 G CA -1.141 43.958 45.100 -0.002 0.000 1.031 42 G HN -0.248 nan 8.290 nan 0.000 0.482 43 R N 0.680 121.206 120.500 0.042 0.000 2.698 43 R HA 0.343 4.682 4.340 -0.000 0.000 0.266 43 R C 0.499 176.883 176.300 0.141 0.000 1.026 43 R CA 0.203 56.340 56.100 0.063 0.000 1.102 43 R CB 0.864 31.183 30.300 0.031 0.000 0.978 43 R HN 0.475 nan 8.270 nan 0.000 0.436 44 S N 0.906 116.693 115.700 0.146 0.000 2.531 44 S HA 0.011 4.480 4.470 -0.000 0.000 0.279 44 S C 1.281 175.850 174.600 -0.051 0.000 1.305 44 S CA -0.528 57.710 58.200 0.063 0.000 1.058 44 S CB 1.010 64.238 63.200 0.047 0.000 0.899 44 S HN 0.436 nan 8.310 nan 0.000 0.493 45 V N 5.064 124.858 119.914 -0.201 0.000 3.041 45 V HA 0.052 4.171 4.120 -0.000 0.000 0.260 45 V C 0.255 176.176 176.094 -0.288 0.000 1.105 45 V CA 1.246 63.384 62.300 -0.269 0.000 1.125 45 V CB -0.830 30.781 31.823 -0.354 0.000 0.730 45 V HN 0.905 nan 8.190 nan 0.000 0.479 46 H N -1.173 117.880 119.070 -0.029 0.000 2.527 46 H HA 0.533 5.089 4.556 -0.000 0.000 0.321 46 H C 0.995 176.319 175.328 -0.006 0.000 1.087 46 H CA 0.164 56.199 56.048 -0.021 0.000 1.337 46 H CB 1.636 31.379 29.762 -0.033 0.000 1.440 46 H HN 0.164 nan 8.280 nan 0.000 0.490 47 A N 2.657 125.548 122.820 0.118 0.000 1.970 47 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 47 A C 1.415 179.039 177.584 0.066 0.000 1.170 47 A CA 1.345 53.424 52.037 0.070 0.000 0.645 47 A CB 0.044 19.074 19.000 0.050 0.000 0.816 47 A HN 0.694 nan 8.150 nan 0.000 0.447 48 N N -1.464 117.277 118.700 0.068 0.000 2.360 48 N HA 0.171 4.910 4.740 -0.000 0.000 0.211 48 N C 0.156 175.686 175.510 0.034 0.000 1.147 48 N CA 0.094 53.170 53.050 0.044 0.000 0.866 48 N CB 0.272 38.777 38.487 0.029 0.000 1.206 48 N HN 0.556 nan 8.380 nan 0.000 0.478 49 I N -0.298 120.285 120.570 0.021 0.000 2.529 49 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 49 I C 0.399 176.536 176.117 0.033 0.000 1.082 49 I CA -0.571 60.723 61.300 -0.010 0.000 1.406 49 I CB 0.674 38.607 38.000 -0.112 0.000 1.405 49 I HN -0.052 nan 8.210 nan 0.000 0.548 50 E N 5.329 125.554 120.200 0.042 0.000 2.166 50 E HA 0.095 4.445 4.350 -0.000 0.000 0.279 50 E C -0.860 175.808 176.600 0.114 0.000 1.095 50 E CA -0.085 56.369 56.400 0.089 0.000 0.888 50 E CB 0.487 30.245 29.700 0.096 0.000 1.041 50 E HN 0.767 nan 8.360 nan 0.000 0.414 51 E N 4.894 125.175 120.200 0.136 0.000 2.191 51 E HA 0.179 4.528 4.350 -0.000 0.000 0.263 51 E C -1.513 175.212 176.600 0.209 0.000 0.881 51 E CA -0.737 55.747 56.400 0.140 0.000 0.757 51 E CB 0.888 30.612 29.700 0.039 0.000 1.147 51 E HN 0.364 nan 8.360 nan 0.000 0.414 52 F N 3.849 123.834 119.950 0.058 0.000 2.411 52 F HA 0.196 4.723 4.527 -0.000 0.000 0.350 52 F C 0.097 175.826 175.800 -0.117 0.000 1.114 52 F CA -0.621 57.371 58.000 -0.014 0.000 1.135 52 F CB 0.980 39.919 39.000 -0.102 0.000 1.120 52 F HN 0.343 nan 8.300 nan 0.000 0.495 53 D N 5.405 125.402 120.400 -0.673 0.000 2.483 53 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 53 D C 0.827 176.589 176.300 -0.897 0.000 1.173 53 D CA 0.269 53.898 54.000 -0.618 0.000 0.964 53 D CB 1.036 41.540 40.800 -0.494 0.000 1.046 53 D HN 0.705 nan 8.370 nan 0.000 0.517 54 A N 3.591 125.983 122.820 -0.715 0.000 1.930 54 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 54 A C 1.961 179.184 177.584 -0.602 0.000 1.175 54 A CA 1.279 52.938 52.037 -0.629 0.000 0.627 54 A CB -0.340 18.228 19.000 -0.720 0.000 0.815 54 A HN 0.613 nan 8.150 nan 0.000 0.443 55 Q N -0.201 119.273 119.800 -0.542 0.000 2.050 55 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 55 Q C 2.210 177.807 176.000 -0.671 0.000 0.980 55 Q CA 2.641 58.109 55.803 -0.559 0.000 0.840 55 Q CB -0.322 28.152 28.738 -0.440 0.000 0.898 55 Q HN 0.771 nan 8.270 nan 0.000 0.424 56 T N -2.095 112.161 114.554 -0.497 0.000 2.857 56 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 56 T C 1.866 176.344 174.700 -0.370 0.000 1.048 56 T CA 0.980 62.891 62.100 -0.315 0.000 1.139 56 T CB -0.449 68.282 68.868 -0.229 0.000 0.874 56 T HN 0.337 nan 8.240 nan 0.000 0.455 57 A N 1.836 124.330 122.820 -0.542 0.000 1.940 57 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 57 A C 2.337 179.525 177.584 -0.660 0.000 1.176 57 A CA 1.935 53.660 52.037 -0.520 0.000 0.631 57 A CB -0.959 17.721 19.000 -0.533 0.000 0.814 57 A HN 0.752 nan 8.150 nan 0.000 0.446 58 E N -0.724 118.898 120.200 -0.964 0.000 2.085 58 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 58 E C 1.717 178.128 176.600 -0.315 0.000 0.994 58 E CA 1.653 57.624 56.400 -0.715 0.000 0.801 58 E CB -0.274 29.071 29.700 -0.592 0.000 0.743 58 E HN 0.866 nan 8.360 nan 0.000 0.453 59 H N -0.931 118.006 119.070 -0.222 0.000 2.395 59 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 59 H C 2.199 177.465 175.328 -0.103 0.000 1.070 59 H CA 0.956 56.923 56.048 -0.136 0.000 1.356 59 H CB 0.341 30.017 29.762 -0.143 0.000 1.401 59 H HN 0.033 nan 8.280 nan 0.000 0.524 60 V N 0.785 120.690 119.914 -0.015 0.000 2.490 60 V HA -0.207 3.912 4.120 -0.000 0.000 0.250 60 V C 2.047 178.149 176.094 0.013 0.000 1.061 60 V CA 1.608 63.900 62.300 -0.014 0.000 1.064 60 V CB -0.267 31.531 31.823 -0.041 0.000 0.670 60 V HN 0.386 nan 8.190 nan 0.000 0.461 61 R N -0.211 120.297 120.500 0.013 0.000 2.310 61 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 61 R C 1.445 177.786 176.300 0.069 0.000 0.933 61 R CA 0.642 56.781 56.100 0.065 0.000 1.054 61 R CB -0.009 30.371 30.300 0.132 0.000 0.985 61 R HN 0.591 nan 8.270 nan 0.000 0.489 62 G N 1.795 110.629 108.800 0.058 0.000 2.295 62 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 62 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 62 G C -0.137 174.811 174.900 0.080 0.000 1.055 62 G CA 0.163 45.302 45.100 0.065 0.000 0.922 62 G HN 0.190 nan 8.290 nan 0.000 0.503 63 L N -0.081 121.196 121.223 0.090 0.000 2.330 63 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 63 L C 0.277 177.209 176.870 0.103 0.000 1.013 63 L CA -1.144 53.758 54.840 0.104 0.000 0.816 63 L CB 1.636 43.783 42.059 0.147 0.000 1.287 63 L HN 0.375 nan 8.230 nan 0.000 0.435 64 N N 0.831 119.595 118.700 0.108 0.000 2.804 64 N HA 0.176 4.916 4.740 -0.000 0.000 0.251 64 N C -0.789 174.800 175.510 0.131 0.000 1.250 64 N CA -0.443 52.672 53.050 0.109 0.000 0.820 64 N CB 1.380 39.928 38.487 0.101 0.000 1.156 64 N HN 0.644 nan 8.380 nan 0.000 0.512 65 E N 0.956 121.247 120.200 0.152 0.000 2.511 65 E HA 0.066 4.416 4.350 -0.000 0.000 0.214 65 E C -0.306 176.471 176.600 0.294 0.000 1.062 65 E CA -0.194 56.344 56.400 0.231 0.000 1.213 65 E CB 0.102 29.963 29.700 0.268 0.000 1.214 65 E HN 0.429 nan 8.360 nan 0.000 0.441 66 Q N -1.103 118.834 119.800 0.227 0.000 2.461 66 Q HA -0.294 4.046 4.340 -0.000 0.000 0.273 66 Q C 0.855 176.946 176.000 0.152 0.000 1.163 66 Q CA 0.420 56.370 55.803 0.246 0.000 0.929 66 Q CB -1.817 27.174 28.738 0.422 0.000 1.334 66 Q HN 0.690 nan 8.270 nan 0.000 0.499 67 G N -1.665 107.136 108.800 0.003 0.000 2.184 67 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.264 67 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.264 67 G C 0.289 175.001 174.900 -0.313 0.000 0.975 67 G CA 0.565 45.568 45.100 -0.162 0.000 0.642 67 G HN 0.435 nan 8.290 nan 0.000 0.536 68 F N -1.678 118.175 119.950 -0.162 0.000 2.335 68 F HA 0.298 4.825 4.527 -0.000 0.000 0.296 68 F C 1.566 177.298 175.800 -0.114 0.000 1.091 68 F CA 0.857 58.656 58.000 -0.336 0.000 1.399 68 F CB -0.069 38.377 39.000 -0.924 0.000 1.067 68 F HN 0.286 nan 8.300 nan 0.000 0.520 69 Y N 0.078 120.351 120.300 -0.045 0.000 3.078 69 Y HA -0.363 4.187 4.550 -0.000 0.000 0.202 69 Y C 0.501 176.540 175.900 0.232 0.000 1.322 69 Y CA -0.631 57.535 58.100 0.110 0.000 1.118 69 Y CB -2.233 36.310 38.460 0.138 0.000 1.343 69 Y HN 0.279 nan 8.280 nan 0.000 0.499 70 Y N -0.640 119.768 120.300 0.181 0.000 2.165 70 Y HA -0.285 4.264 4.550 -0.000 0.000 0.286 70 Y C 2.435 178.284 175.900 -0.084 0.000 1.155 70 Y CA 1.707 59.799 58.100 -0.013 0.000 1.164 70 Y CB -0.471 37.901 38.460 -0.146 0.000 0.978 70 Y HN 0.365 nan 8.280 nan 0.000 0.513 71 S N -0.423 115.310 115.700 0.054 0.000 2.465 71 S HA -0.159 4.310 4.470 -0.000 0.000 0.241 71 S C 2.109 176.546 174.600 -0.272 0.000 1.000 71 S CA 1.107 59.278 58.200 -0.048 0.000 0.964 71 S CB -0.596 62.643 63.200 0.065 0.000 0.763 71 S HN 0.679 nan 8.310 nan 0.000 0.512 72 G N 0.383 108.724 108.800 -0.764 0.000 2.719 72 G HA2 0.093 4.053 3.960 -0.000 0.000 0.211 72 G HA3 0.093 4.053 3.960 -0.000 0.000 0.211 72 G C 1.190 175.926 174.900 -0.273 0.000 1.140 72 G CA -0.106 44.484 45.100 -0.849 0.000 0.790 72 G HN 0.389 nan 8.290 nan 0.000 0.529 73 L N 1.282 122.331 121.223 -0.290 0.000 2.017 73 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 73 L C 2.893 179.683 176.870 -0.135 0.000 1.073 73 L CA 2.299 56.888 54.840 -0.418 0.000 0.745 73 L CB -0.668 41.111 42.059 -0.467 0.000 0.894 73 L HN 0.219 nan 8.230 nan 0.000 0.432 74 S N -0.759 114.901 115.700 -0.066 0.000 2.365 74 S HA -0.326 4.144 4.470 -0.000 0.000 0.225 74 S C 2.107 176.711 174.600 0.007 0.000 1.039 74 S CA 1.869 60.061 58.200 -0.014 0.000 1.033 74 S CB -0.520 62.679 63.200 -0.002 0.000 0.887 74 S HN 0.680 nan 8.310 nan 0.000 0.447 75 E N -1.148 119.061 120.200 0.015 0.000 2.150 75 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 75 E C 1.876 178.497 176.600 0.036 0.000 0.985 75 E CA 1.053 57.469 56.400 0.026 0.000 0.814 75 E CB -0.353 29.373 29.700 0.044 0.000 0.752 75 E HN 0.673 nan 8.360 nan 0.000 0.466 76 F N 0.947 120.839 119.950 -0.096 0.000 2.186 76 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 76 F C 1.915 177.687 175.800 -0.046 0.000 1.090 76 F CA 1.167 59.116 58.000 -0.086 0.000 1.307 76 F CB 0.037 38.977 39.000 -0.099 0.000 1.019 76 F HN 0.002 nan 8.300 nan 0.000 0.489 77 I N -0.185 120.402 120.570 0.028 0.000 2.286 77 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 77 I C 1.834 177.872 176.117 -0.133 0.000 1.104 77 I CA 1.191 62.463 61.300 -0.047 0.000 1.397 77 I CB -0.450 37.558 38.000 0.013 0.000 1.072 77 I HN -0.027 nan 8.210 nan 0.000 0.417 78 D N 0.282 120.635 120.400 -0.078 0.000 2.182 78 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 78 D C 2.251 178.446 176.300 -0.174 0.000 0.986 78 D CA 1.066 55.017 54.000 -0.081 0.000 0.847 78 D CB -0.108 40.675 40.800 -0.028 0.000 0.942 78 D HN 0.126 nan 8.370 nan 0.000 0.467 79 V N -0.195 119.580 119.914 -0.231 0.000 2.273 79 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 79 V C 1.853 177.708 176.094 -0.398 0.000 1.035 79 V CA 1.493 63.602 62.300 -0.318 0.000 1.013 79 V CB -0.492 31.098 31.823 -0.389 0.000 0.652 79 V HN 0.233 nan 8.190 nan 0.000 0.452 80 H N 0.337 119.167 119.070 -0.400 0.000 2.491 80 H HA 0.045 4.601 4.556 -0.000 0.000 0.290 80 H C 0.624 175.729 175.328 -0.371 0.000 1.050 80 H CA 0.367 56.184 56.048 -0.385 0.000 1.309 80 H CB -0.030 29.444 29.762 -0.481 0.000 1.392 80 H HN 0.308 nan 8.280 nan 0.000 0.554 81 K N 0.500 120.646 120.400 -0.423 0.000 3.451 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.273 81 K C -2.762 173.539 176.600 -0.498 0.000 0.944 81 K CA 0.205 55.960 56.287 -0.886 0.000 0.734 81 K CB -1.156 30.984 32.500 -0.600 0.000 1.437 81 K HN 0.417 nan 8.250 nan 0.000 0.454 82 P HA 0.068 nan 4.420 nan 0.000 0.277 82 P C 0.265 177.581 177.300 0.026 0.000 1.240 82 P CA -0.203 62.837 63.100 -0.100 0.000 0.798 82 P CB 0.729 32.369 31.700 -0.099 0.000 0.979 83 D N 0.646 121.022 120.400 -0.041 0.000 2.117 83 D HA 0.011 4.651 4.640 -0.000 0.000 0.198 83 D C 0.751 176.993 176.300 -0.096 0.000 0.982 83 D CA 1.475 55.444 54.000 -0.050 0.000 0.828 83 D CB 0.321 41.055 40.800 -0.109 0.000 0.967 83 D HN 0.354 nan 8.370 nan 0.000 0.464 84 I N 0.483 120.950 120.570 -0.171 0.000 2.730 84 I HA 0.197 4.367 4.170 -0.000 0.000 0.298 84 I C -0.954 175.035 176.117 -0.214 0.000 1.089 84 I CA -0.785 60.367 61.300 -0.247 0.000 1.041 84 I CB 3.300 41.006 38.000 -0.490 0.000 1.235 84 I HN -0.371 nan 8.210 nan 0.000 0.423 85 V N 5.819 125.634 119.914 -0.165 0.000 2.444 85 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 85 V C -0.255 175.781 176.094 -0.097 0.000 1.022 85 V CA -0.520 61.712 62.300 -0.113 0.000 0.850 85 V CB 1.756 33.543 31.823 -0.060 0.000 0.992 85 V HN 0.674 nan 8.190 nan 0.000 0.426 86 M N 6.770 126.329 119.600 -0.070 0.000 2.149 86 M HA 0.607 5.087 4.480 -0.000 0.000 0.342 86 M C -1.429 174.906 176.300 0.059 0.000 1.068 86 M CA -0.366 54.954 55.300 0.033 0.000 0.991 86 M CB 0.860 33.524 32.600 0.106 0.000 1.596 86 M HN 0.552 nan 8.290 nan 0.000 0.439 87 I N 5.962 126.579 120.570 0.078 0.000 2.312 87 I HA 0.217 4.386 4.170 -0.000 0.000 0.290 87 I C -1.214 175.022 176.117 0.197 0.000 1.008 87 I CA -0.532 60.801 61.300 0.055 0.000 1.226 87 I CB 0.944 38.938 38.000 -0.009 0.000 1.371 87 I HN 0.665 nan 8.210 nan 0.000 0.468 88 Y N 7.833 128.144 120.300 0.019 0.000 2.587 88 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 88 Y C -0.585 175.196 175.900 -0.198 0.000 0.980 88 Y CA -0.349 57.748 58.100 -0.005 0.000 1.272 88 Y CB 0.677 39.197 38.460 0.101 0.000 1.094 88 Y HN 0.752 nan 8.280 nan 0.000 0.503 89 N N 2.059 120.671 118.700 -0.147 0.000 3.496 89 N HA 0.101 4.841 4.740 -0.000 0.000 0.331 89 N C -1.929 173.517 175.510 -0.105 0.000 1.532 89 N CA -0.634 52.230 53.050 -0.310 0.000 0.863 89 N CB 0.871 39.360 38.487 0.004 0.000 1.927 89 N HN 0.652 nan 8.380 nan 0.000 0.529 90 D N -0.726 119.686 120.400 0.021 0.000 2.387 90 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 90 D C -2.062 174.236 176.300 -0.004 0.000 1.141 90 D CA -1.331 52.698 54.000 0.047 0.000 0.987 90 D CB 0.200 41.066 40.800 0.111 0.000 1.116 90 D HN 0.200 nan 8.370 nan 0.000 0.491 91 P HA -0.037 nan 4.420 nan 0.000 0.218 91 P C 1.301 178.513 177.300 -0.147 0.000 1.148 91 P CA 1.024 64.036 63.100 -0.146 0.000 0.822 91 P CB 0.080 31.707 31.700 -0.122 0.000 0.784 92 I N -1.520 119.010 120.570 -0.068 0.000 2.286 92 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 92 I C 2.119 178.180 176.117 -0.093 0.000 1.104 92 I CA 1.160 62.417 61.300 -0.070 0.000 1.397 92 I CB -0.562 37.411 38.000 -0.045 0.000 1.072 92 I HN -0.183 nan 8.210 nan 0.000 0.417 93 V N 1.086 120.979 119.914 -0.035 0.000 2.307 93 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 93 V C 2.322 178.490 176.094 0.123 0.000 1.045 93 V CA 1.672 63.981 62.300 0.016 0.000 1.024 93 V CB -0.420 31.510 31.823 0.179 0.000 0.651 93 V HN 0.305 nan 8.190 nan 0.000 0.449 94 I N 1.005 121.627 120.570 0.087 0.000 2.118 94 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 94 I C 2.685 178.763 176.117 -0.066 0.000 1.070 94 I CA 1.932 63.259 61.300 0.044 0.000 1.327 94 I CB -1.127 36.811 38.000 -0.104 0.000 1.034 94 I HN 0.429 nan 8.210 nan 0.000 0.405 95 G N 1.121 109.802 108.800 -0.198 0.000 2.513 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 95 G C 1.419 176.348 174.900 0.048 0.000 1.160 95 G CA 1.199 46.208 45.100 -0.151 0.000 0.767 95 G HN 0.335 nan 8.290 nan 0.000 0.571 96 N N -0.183 118.434 118.700 -0.137 0.000 2.188 96 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 96 N C 1.898 177.230 175.510 -0.297 0.000 1.018 96 N CA 0.881 53.685 53.050 -0.410 0.000 0.858 96 N CB -0.444 37.431 38.487 -1.020 0.000 0.989 96 N HN 0.547 nan 8.380 nan 0.000 0.426 97 Y N 0.948 121.255 120.300 0.011 0.000 2.314 97 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 97 Y C 2.249 178.142 175.900 -0.011 0.000 1.129 97 Y CA 0.335 58.487 58.100 0.087 0.000 1.201 97 Y CB -0.054 38.463 38.460 0.095 0.000 0.999 97 Y HN -0.023 nan 8.280 nan 0.000 0.541 98 L N -0.914 120.369 121.223 0.101 0.000 2.056 98 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 98 L C 2.308 179.197 176.870 0.032 0.000 1.078 98 L CA 0.762 55.593 54.840 -0.016 0.000 0.749 98 L CB -0.453 41.503 42.059 -0.172 0.000 0.901 98 L HN 0.282 nan 8.230 nan 0.000 0.433 99 L N 0.015 121.276 121.223 0.063 0.000 2.093 99 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 99 L C 2.569 179.438 176.870 -0.002 0.000 1.085 99 L CA 1.868 56.713 54.840 0.007 0.000 0.755 99 L CB -0.691 41.336 42.059 -0.054 0.000 0.904 99 L HN 0.120 nan 8.230 nan 0.000 0.435 100 A N 0.533 123.357 122.820 0.006 0.000 1.877 100 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 100 A C 2.124 179.731 177.584 0.039 0.000 1.186 100 A CA 2.121 54.177 52.037 0.031 0.000 0.620 100 A CB -0.705 18.362 19.000 0.111 0.000 0.822 100 A HN 0.652 nan 8.150 nan 0.000 0.443 101 M N -0.787 118.845 119.600 0.054 0.000 2.568 101 M HA 0.261 4.741 4.480 -0.000 0.000 0.226 101 M C 1.451 177.789 176.300 0.063 0.000 1.148 101 M CA 0.749 56.077 55.300 0.047 0.000 1.007 101 M CB -0.539 32.086 32.600 0.042 0.000 1.651 101 M HN 0.172 nan 8.290 nan 0.000 0.488 102 G N 2.255 111.091 108.800 0.061 0.000 2.440 102 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.218 102 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.218 102 G C 0.989 175.916 174.900 0.046 0.000 1.154 102 G CA 0.586 45.729 45.100 0.072 0.000 0.767 102 G HN 0.390 nan 8.290 nan 0.000 0.552 103 K N -0.152 120.265 120.400 0.028 0.000 2.969 103 K HA 0.362 4.681 4.320 -0.000 0.000 0.222 103 K C -0.530 176.082 176.600 0.021 0.000 1.172 103 K CA -0.425 55.873 56.287 0.019 0.000 1.192 103 K CB 0.048 32.553 32.500 0.009 0.000 1.111 103 K HN 0.152 nan 8.250 nan 0.000 0.457 104 C N -0.001 119.317 119.300 0.031 0.000 2.536 104 C HA 0.202 4.662 4.460 -0.000 0.000 0.396 104 C C 1.748 176.758 174.990 0.033 0.000 1.279 104 C CA -0.217 58.822 59.018 0.035 0.000 2.148 104 C CB 0.571 28.340 27.740 0.048 0.000 2.584 104 C HN 0.699 nan 8.230 nan 0.000 0.579 105 S N 0.728 116.453 115.700 0.041 0.000 2.406 105 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 105 S C 0.394 175.026 174.600 0.054 0.000 1.030 105 S CA 0.582 58.804 58.200 0.037 0.000 0.958 105 S CB -0.366 62.854 63.200 0.033 0.000 0.811 105 S HN 0.887 nan 8.310 nan 0.000 0.489 106 H N 3.032 122.089 119.070 -0.021 0.000 2.819 106 H HA 0.265 4.821 4.556 -0.000 0.000 0.303 106 H C 0.188 175.504 175.328 -0.020 0.000 1.058 106 H CA -0.152 55.880 56.048 -0.026 0.000 1.471 106 H CB 0.220 29.960 29.762 -0.036 0.000 1.480 106 H HN 0.030 nan 8.280 nan 0.000 0.517 107 R N 4.021 124.254 120.500 -0.445 0.000 2.421 107 R HA 0.174 4.514 4.340 -0.000 0.000 0.305 107 R C -0.255 175.719 176.300 -0.544 0.000 1.039 107 R CA 0.336 56.216 56.100 -0.368 0.000 1.003 107 R CB 0.520 30.666 30.300 -0.257 0.000 0.959 107 R HN 0.685 nan 8.270 nan 0.000 0.427 108 T N 2.018 116.430 114.554 -0.238 0.000 2.868 108 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 108 T C -1.415 173.252 174.700 -0.056 0.000 1.224 108 T CA -0.974 61.052 62.100 -0.125 0.000 1.012 108 T CB 1.258 70.158 68.868 0.054 0.000 1.221 108 T HN 0.389 nan 8.240 nan 0.000 0.499 109 K N 2.755 123.123 120.400 -0.052 0.000 2.213 109 K HA 0.659 4.979 4.320 -0.000 0.000 0.270 109 K C -0.621 175.954 176.600 -0.041 0.000 1.002 109 K CA -0.378 55.882 56.287 -0.046 0.000 0.868 109 K CB 1.201 33.657 32.500 -0.072 0.000 1.093 109 K HN 0.455 nan 8.250 nan 0.000 0.454 110 I N 2.851 123.424 120.570 0.005 0.000 2.377 110 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 110 I C -0.672 175.476 176.117 0.052 0.000 0.987 110 I CA -1.209 60.103 61.300 0.020 0.000 1.185 110 I CB 1.715 39.749 38.000 0.058 0.000 1.341 110 I HN 0.180 nan 8.210 nan 0.000 0.455 111 V N 7.127 127.078 119.914 0.061 0.000 2.448 111 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 111 V C -0.075 176.140 176.094 0.202 0.000 1.025 111 V CA -0.602 61.807 62.300 0.180 0.000 0.859 111 V CB 1.824 33.828 31.823 0.302 0.000 0.988 111 V HN 0.462 nan 8.190 nan 0.000 0.431 112 L N 4.860 126.222 121.223 0.232 0.000 2.264 112 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 112 L C -0.842 176.223 176.870 0.325 0.000 1.044 112 L CA -0.673 54.300 54.840 0.222 0.000 0.807 112 L CB 0.853 43.004 42.059 0.153 0.000 1.192 112 L HN 0.569 nan 8.230 nan 0.000 0.425 113 Y N 4.608 124.996 120.300 0.146 0.000 2.751 113 Y HA 0.308 4.857 4.550 -0.000 0.000 0.333 113 Y C 0.010 176.016 175.900 0.176 0.000 1.122 113 Y CA -1.572 56.595 58.100 0.113 0.000 1.367 113 Y CB 0.371 38.819 38.460 -0.020 0.000 1.242 113 Y HN 0.302 nan 8.280 nan 0.000 0.505 114 V N 2.187 122.237 119.914 0.227 0.000 2.508 114 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 114 V C 0.105 176.184 176.094 -0.025 0.000 1.041 114 V CA -0.765 61.600 62.300 0.109 0.000 1.016 114 V CB 1.256 33.210 31.823 0.219 0.000 0.984 114 V HN 0.603 nan 8.190 nan 0.000 0.478 115 D N 4.880 125.264 120.400 -0.028 0.000 2.468 115 D HA 0.402 5.042 4.640 -0.000 0.000 0.218 115 D C -0.205 176.034 176.300 -0.102 0.000 1.155 115 D CA -0.090 53.900 54.000 -0.017 0.000 0.924 115 D CB 0.228 41.116 40.800 0.147 0.000 1.029 115 D HN 0.635 nan 8.370 nan 0.000 0.515 116 L N 3.125 124.130 121.223 -0.363 0.000 2.399 116 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 116 L C 0.806 177.266 176.870 -0.684 0.000 1.089 116 L CA -0.654 53.809 54.840 -0.628 0.000 0.802 116 L CB 1.752 43.139 42.059 -1.120 0.000 1.180 116 L HN 0.264 nan 8.230 nan 0.000 0.454 117 V N -0.875 118.789 119.914 -0.417 0.000 3.213 117 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 117 V C -0.307 175.986 176.094 0.331 0.000 1.663 117 V CA 0.275 62.597 62.300 0.036 0.000 1.026 117 V CB 1.414 33.290 31.823 0.089 0.000 0.874 117 V HN 0.811 nan 8.190 nan 0.000 0.410 118 S N 0.229 116.112 115.700 0.306 0.000 2.546 118 S HA 0.584 5.053 4.470 -0.000 0.000 0.274 118 S C -0.843 174.095 174.600 0.563 0.000 1.121 118 S CA -0.849 57.629 58.200 0.464 0.000 0.887 118 S CB 2.302 65.692 63.200 0.316 0.000 1.094 118 S HN 0.227 nan 8.310 nan 0.000 0.474 119 K N 1.415 122.165 120.400 0.584 0.000 2.397 119 K HA 0.182 4.502 4.320 -0.000 0.000 0.265 119 K C -0.252 176.601 176.600 0.422 0.000 0.982 119 K CA -0.061 56.510 56.287 0.473 0.000 0.931 119 K CB -0.022 32.662 32.500 0.306 0.000 0.943 119 K HN 0.639 nan 8.250 nan 0.000 0.501 120 N N 0.205 119.186 118.700 0.470 0.000 2.758 120 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 120 N C -0.389 175.376 175.510 0.426 0.000 1.076 120 N CA 0.870 54.206 53.050 0.478 0.000 0.696 120 N CB -1.891 36.796 38.487 0.333 0.000 0.979 120 N HN 0.623 nan 8.380 nan 0.000 0.550 121 I N -2.602 118.235 120.570 0.444 0.000 2.892 121 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 121 I C 1.011 177.284 176.117 0.260 0.000 1.205 121 I CA -0.430 61.040 61.300 0.284 0.000 1.409 121 I CB 0.608 38.733 38.000 0.209 0.000 1.367 121 I HN 0.038 nan 8.210 nan 0.000 0.597 122 R N 2.929 123.481 120.500 0.086 0.000 2.583 122 R HA -0.040 4.300 4.340 -0.000 0.000 0.274 122 R C 0.899 176.958 176.300 -0.403 0.000 0.998 122 R CA 0.146 56.194 56.100 -0.086 0.000 1.081 122 R CB 0.456 30.720 30.300 -0.060 0.000 0.940 122 R HN 0.717 nan 8.270 nan 0.000 0.413 123 E N 1.583 121.295 120.200 -0.812 0.000 2.204 123 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 123 E C 1.049 177.256 176.600 -0.656 0.000 0.990 123 E CA 1.293 56.748 56.400 -1.575 0.000 0.821 123 E CB -0.199 28.732 29.700 -1.283 0.000 0.750 123 E HN 0.621 nan 8.360 nan 0.000 0.477 124 N N 1.214 119.741 118.700 -0.288 0.000 2.571 124 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 124 N C 0.991 176.617 175.510 0.193 0.000 1.154 124 N CA 0.659 53.699 53.050 -0.017 0.000 0.907 124 N CB 0.068 38.541 38.487 -0.023 0.000 0.977 124 N HN 0.297 nan 8.380 nan 0.000 0.449 125 L N -2.202 119.055 121.223 0.057 0.000 2.672 125 L HA 0.269 4.609 4.340 -0.000 0.000 0.236 125 L C 1.526 178.316 176.870 -0.134 0.000 1.092 125 L CA -0.414 54.408 54.840 -0.029 0.000 0.887 125 L CB -0.213 41.813 42.059 -0.055 0.000 1.168 125 L HN -0.029 nan 8.230 nan 0.000 0.502 126 W N 1.707 122.926 121.300 -0.134 0.000 2.331 126 W HA -0.212 4.447 4.660 -0.001 0.000 0.291 126 W C 2.464 178.991 176.519 0.012 0.000 1.214 126 W CA 0.590 57.914 57.345 -0.034 0.000 1.228 126 W CB -1.205 28.292 29.460 0.062 0.000 1.135 126 W HN 0.468 nan 8.180 nan 0.000 0.537 127 W N 2.015 123.460 121.300 0.242 0.000 2.313 127 W HA -0.246 4.413 4.660 -0.001 0.000 0.293 127 W C 1.766 178.359 176.519 0.124 0.000 1.216 127 W CA 1.644 59.091 57.345 0.171 0.000 1.223 127 W CB -1.825 27.698 29.460 0.105 0.000 1.138 127 W HN 0.151 nan 8.180 nan 0.000 0.535 128 I N -2.018 118.050 120.570 -0.835 0.000 2.423 128 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 128 I C 2.133 178.025 176.117 -0.376 0.000 1.151 128 I CA 1.612 62.398 61.300 -0.857 0.000 1.421 128 I CB -1.161 36.106 38.000 -1.222 0.000 1.079 128 I HN -0.220 nan 8.210 nan 0.000 0.431 129 F N 1.747 121.683 119.950 -0.023 0.000 2.558 129 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 129 F C 1.999 177.870 175.800 0.118 0.000 1.119 129 F CA 0.704 58.742 58.000 0.064 0.000 1.451 129 F CB 0.044 39.093 39.000 0.080 0.000 1.091 129 F HN 0.211 nan 8.300 nan 0.000 0.563 130 S N -2.496 113.388 115.700 0.307 0.000 2.754 130 S HA 0.119 4.589 4.470 -0.000 0.000 0.247 130 S C -0.115 174.632 174.600 0.246 0.000 1.031 130 S CA -0.489 57.864 58.200 0.255 0.000 1.014 130 S CB -1.000 62.342 63.200 0.237 0.000 0.918 130 S HN 0.274 nan 8.310 nan 0.000 0.519 131 H N 3.689 122.866 119.070 0.179 0.000 3.001 131 H HA 0.197 4.753 4.556 -0.000 0.000 0.334 131 H C -1.813 173.591 175.328 0.126 0.000 1.034 131 H CA -0.585 55.574 56.048 0.185 0.000 1.420 131 H CB 0.758 30.625 29.762 0.176 0.000 1.405 131 H HN -0.007 nan 8.280 nan 0.000 0.593 132 P HA -0.094 nan 4.420 nan 0.000 0.220 132 P C 0.549 177.796 177.300 -0.088 0.000 1.148 132 P CA 1.520 64.518 63.100 -0.171 0.000 0.803 132 P CB 0.277 31.849 31.700 -0.213 0.000 0.782 133 K N -0.974 119.386 120.400 -0.066 0.000 2.365 133 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 133 K C 0.347 177.028 176.600 0.136 0.000 1.042 133 K CA 0.138 56.480 56.287 0.090 0.000 0.987 133 K CB -0.089 32.532 32.500 0.201 0.000 0.779 133 K HN -0.024 nan 8.250 nan 0.000 0.484 134 V N 1.652 121.683 119.914 0.195 0.000 2.521 134 V HA -0.046 4.074 4.120 -0.000 0.000 0.286 134 V C 1.009 177.171 176.094 0.114 0.000 1.034 134 V CA 0.364 62.761 62.300 0.162 0.000 1.045 134 V CB 1.462 33.403 31.823 0.195 0.000 0.974 134 V HN -0.011 nan 8.190 nan 0.000 0.480 135 V N 3.794 123.762 119.914 0.090 0.000 3.572 135 V HA 0.490 4.610 4.120 -0.000 0.000 0.260 135 V C 0.830 176.965 176.094 0.069 0.000 1.324 135 V CA 1.037 63.368 62.300 0.051 0.000 1.068 135 V CB 0.741 32.563 31.823 -0.003 0.000 0.837 135 V HN 0.939 nan 8.190 nan 0.000 0.450 136 G N -0.706 108.175 108.800 0.136 0.000 2.677 136 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 136 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 136 G C -2.098 173.023 174.900 0.369 0.000 1.435 136 G CA -0.333 44.929 45.100 0.270 0.000 0.826 136 G HN -0.132 nan 8.290 nan 0.000 0.491 137 V N 1.057 121.228 119.914 0.429 0.000 2.709 137 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 137 V C -0.129 176.098 176.094 0.221 0.000 1.062 137 V CA -0.535 61.967 62.300 0.337 0.000 0.901 137 V CB 1.804 33.813 31.823 0.311 0.000 1.003 137 V HN 0.764 nan 8.190 nan 0.000 0.425 138 M N 3.734 123.457 119.600 0.205 0.000 2.336 138 M HA 0.808 5.288 4.480 -0.000 0.000 0.342 138 M C -0.155 176.294 176.300 0.249 0.000 1.128 138 M CA -0.296 55.037 55.300 0.054 0.000 1.016 138 M CB 1.982 34.524 32.600 -0.097 0.000 1.665 138 M HN 0.769 nan 8.290 nan 0.000 0.445 139 A N 2.893 125.813 122.820 0.167 0.000 2.384 139 A HA 0.723 5.043 4.320 -0.000 0.000 0.312 139 A C 0.162 177.892 177.584 0.243 0.000 1.113 139 A CA -0.758 51.411 52.037 0.220 0.000 0.779 139 A CB 1.371 20.484 19.000 0.189 0.000 1.307 139 A HN 1.027 nan 8.150 nan 0.000 0.436 140 M N 0.311 120.059 119.600 0.248 0.000 2.447 140 M HA 0.112 4.592 4.480 -0.000 0.000 0.264 140 M C 0.727 177.188 176.300 0.268 0.000 1.095 140 M CA 1.032 56.446 55.300 0.190 0.000 1.125 140 M CB 0.261 32.962 32.600 0.169 0.000 1.389 140 M HN 0.612 nan 8.290 nan 0.000 0.459 141 S N -1.039 114.907 115.700 0.410 0.000 2.570 141 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 141 S C 0.227 174.918 174.600 0.151 0.000 1.149 141 S CA -0.835 57.535 58.200 0.284 0.000 0.837 141 S CB 1.636 65.007 63.200 0.284 0.000 1.124 141 S HN 0.181 nan 8.310 nan 0.000 0.465 142 K N 0.800 121.226 120.400 0.042 0.000 2.211 142 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 142 K C 2.046 178.590 176.600 -0.092 0.000 1.047 142 K CA 2.133 58.411 56.287 -0.015 0.000 0.935 142 K CB -0.693 31.794 32.500 -0.021 0.000 0.728 142 K HN 0.793 nan 8.250 nan 0.000 0.452 143 C N -0.997 118.165 119.300 -0.229 0.000 2.432 143 C HA -0.001 4.459 4.460 -0.000 0.000 0.280 143 C C 2.042 176.797 174.990 -0.392 0.000 1.353 143 C CA -0.234 58.546 59.018 -0.396 0.000 1.766 143 C CB -1.784 25.581 27.740 -0.625 0.000 1.924 143 C HN 0.576 nan 8.230 nan 0.000 0.509 144 W N 0.684 121.979 121.300 -0.008 0.000 2.905 144 W HA 0.337 4.997 4.660 -0.001 0.000 0.251 144 W C 2.322 178.768 176.519 -0.121 0.000 1.305 144 W CA -0.503 56.818 57.345 -0.041 0.000 1.465 144 W CB -0.362 29.109 29.460 0.019 0.000 1.122 144 W HN 0.206 nan 8.180 nan 0.000 0.659 145 I N 0.587 121.190 120.570 0.056 0.000 2.286 145 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 145 I C 2.667 178.716 176.117 -0.115 0.000 1.115 145 I CA 1.902 63.183 61.300 -0.031 0.000 1.392 145 I CB -0.477 37.503 38.000 -0.034 0.000 1.065 145 I HN -0.015 nan 8.210 nan 0.000 0.418 146 S N -0.180 115.443 115.700 -0.127 0.000 2.436 146 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 146 S C 1.493 175.923 174.600 -0.282 0.000 1.014 146 S CA 0.941 59.038 58.200 -0.173 0.000 0.950 146 S CB -0.246 62.868 63.200 -0.142 0.000 0.784 146 S HN 0.327 nan 8.310 nan 0.000 0.504 147 D N 2.132 122.346 120.400 -0.311 0.000 2.091 147 D HA 0.084 4.723 4.640 -0.000 0.000 0.199 147 D C 1.906 177.544 176.300 -1.103 0.000 0.980 147 D CA 1.133 54.754 54.000 -0.632 0.000 0.831 147 D CB -0.476 40.126 40.800 -0.330 0.000 0.987 147 D HN 0.443 nan 8.370 nan 0.000 0.460 148 I N 0.564 120.705 120.570 -0.716 0.000 2.264 148 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 148 I C 2.294 178.056 176.117 -0.592 0.000 1.111 148 I CA 0.649 61.463 61.300 -0.810 0.000 1.382 148 I CB -0.229 37.383 38.000 -0.647 0.000 1.060 148 I HN 0.081 nan 8.210 nan 0.000 0.418 149 C N 0.857 119.917 119.300 -0.400 0.000 2.429 149 C HA -0.142 4.317 4.460 -0.000 0.000 0.277 149 C C 2.607 177.430 174.990 -0.280 0.000 1.262 149 C CA 0.917 59.779 59.018 -0.259 0.000 1.733 149 C CB -1.395 26.237 27.740 -0.181 0.000 2.010 149 C HN 0.555 nan 8.230 nan 0.000 0.483 150 N N 0.182 118.635 118.700 -0.413 0.000 2.289 150 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 150 N C 1.249 176.518 175.510 -0.403 0.000 1.016 150 N CA 1.192 54.019 53.050 -0.372 0.000 0.872 150 N CB -0.459 37.783 38.487 -0.409 0.000 0.973 150 N HN 0.546 nan 8.380 nan 0.000 0.433 151 Y N -0.116 119.817 120.300 -0.611 0.000 2.571 151 Y HA 0.193 4.742 4.550 -0.001 0.000 0.294 151 Y C 1.727 177.482 175.900 -0.241 0.000 1.141 151 Y CA 0.209 57.814 58.100 -0.824 0.000 1.308 151 Y CB -0.466 37.501 38.460 -0.822 0.000 1.002 151 Y HN 0.123 nan 8.280 nan 0.000 0.551 152 G N -0.812 107.976 108.800 -0.020 0.000 2.173 152 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.174 152 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.174 152 G C -0.326 174.633 174.900 0.098 0.000 1.025 152 G CA -0.423 44.723 45.100 0.075 0.000 0.706 152 G HN 0.353 nan 8.290 nan 0.000 0.499 153 C N 1.120 120.436 119.300 0.027 0.000 2.482 153 C HA 0.639 5.099 4.460 -0.000 0.000 0.378 153 C C 1.526 176.546 174.990 0.051 0.000 1.284 153 C CA -0.219 58.837 59.018 0.063 0.000 1.826 153 C CB -0.069 27.651 27.740 -0.034 0.000 2.473 153 C HN 0.459 nan 8.230 nan 0.000 0.562 154 K N 4.224 124.675 120.400 0.085 0.000 2.358 154 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 154 K C 0.441 177.085 176.600 0.073 0.000 1.030 154 K CA 0.119 56.446 56.287 0.066 0.000 1.097 154 K CB 0.342 32.881 32.500 0.066 0.000 0.862 154 K HN 0.722 nan 8.250 nan 0.000 0.534 155 V N -0.368 119.604 119.914 0.098 0.000 2.973 155 V HA 0.451 4.571 4.120 -0.000 0.000 0.314 155 V C -2.673 173.499 176.094 0.130 0.000 1.066 155 V CA -2.678 59.689 62.300 0.112 0.000 1.021 155 V CB 0.772 32.676 31.823 0.136 0.000 1.076 155 V HN -0.127 nan 8.190 nan 0.000 0.462 156 P HA 0.298 nan 4.420 nan 0.000 0.265 156 P C -0.738 176.723 177.300 0.269 0.000 1.187 156 P CA 0.559 63.792 63.100 0.223 0.000 0.766 156 P CB 0.129 32.013 31.700 0.306 0.000 0.820 157 I N 2.643 123.298 120.570 0.140 0.000 2.436 157 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 157 I C 0.177 176.216 176.117 -0.129 0.000 1.010 157 I CA -0.563 60.758 61.300 0.034 0.000 1.098 157 I CB 1.741 39.745 38.000 0.006 0.000 1.266 157 I HN 0.295 nan 8.210 nan 0.000 0.434 158 N N 6.500 124.983 118.700 -0.362 0.000 2.272 158 N HA 0.547 5.287 4.740 -0.000 0.000 0.305 158 N C -1.260 174.055 175.510 -0.325 0.000 1.103 158 N CA -0.553 52.160 53.050 -0.563 0.000 0.791 158 N CB 2.315 39.913 38.487 -1.482 0.000 1.356 158 N HN 0.455 nan 8.380 nan 0.000 0.486 159 I N 2.260 122.693 120.570 -0.229 0.000 2.304 159 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 159 I C -0.252 175.774 176.117 -0.153 0.000 1.018 159 I CA -0.643 60.587 61.300 -0.116 0.000 1.260 159 I CB 1.392 39.361 38.000 -0.051 0.000 1.390 159 I HN 0.097 nan 8.210 nan 0.000 0.475 160 V N 6.323 126.167 119.914 -0.117 0.000 2.305 160 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 160 V C 0.514 176.535 176.094 -0.121 0.000 1.020 160 V CA -0.405 61.802 62.300 -0.156 0.000 0.811 160 V CB 1.033 32.638 31.823 -0.362 0.000 1.031 160 V HN 0.934 nan 8.190 nan 0.000 0.439 161 S N 4.173 119.762 115.700 -0.185 0.000 2.477 161 S HA 0.484 4.954 4.470 -0.000 0.000 0.261 161 S C -0.122 174.041 174.600 -0.727 0.000 1.197 161 S CA -0.226 57.727 58.200 -0.412 0.000 1.015 161 S CB 0.570 63.686 63.200 -0.140 0.000 1.077 161 S HN 0.723 nan 8.310 nan 0.000 0.505 162 H N -1.790 116.758 119.070 -0.871 0.000 2.851 162 H HA 0.572 5.128 4.556 -0.000 0.000 0.372 162 H C -1.430 173.276 175.328 -1.038 0.000 1.158 162 H CA -0.636 54.833 56.048 -0.965 0.000 1.159 162 H CB 1.495 30.668 29.762 -0.982 0.000 1.757 162 H HN 0.557 nan 8.280 nan 0.000 0.546 163 F N 1.609 120.495 119.950 -1.774 0.000 2.497 163 F HA 0.601 5.127 4.527 -0.000 0.000 0.331 163 F C -0.929 174.438 175.800 -0.721 0.000 1.060 163 F CA -0.908 56.325 58.000 -1.279 0.000 0.989 163 F CB 1.333 39.379 39.000 -1.590 0.000 1.245 163 F HN 0.306 nan 8.300 nan 0.000 0.486 164 V N 3.812 122.962 119.914 -1.274 0.000 2.531 164 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 164 V C -1.478 174.164 176.094 -0.753 0.000 1.034 164 V CA -0.385 61.512 62.300 -0.672 0.000 0.865 164 V CB 1.625 33.216 31.823 -0.387 0.000 0.995 164 V HN 0.783 nan 8.190 nan 0.000 0.424 165 D N 4.624 124.901 120.400 -0.206 0.000 2.412 165 D HA 0.250 4.889 4.640 -0.000 0.000 0.276 165 D C -0.372 175.935 176.300 0.012 0.000 1.196 165 D CA -0.088 53.893 54.000 -0.032 0.000 0.905 165 D CB 1.400 42.326 40.800 0.210 0.000 1.081 165 D HN 0.688 nan 8.370 nan 0.000 0.502 166 T N 0.418 114.950 114.554 -0.035 0.000 2.794 166 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 166 T C 0.158 174.876 174.700 0.030 0.000 0.987 166 T CA -0.825 61.279 62.100 0.007 0.000 0.993 166 T CB 1.743 70.592 68.868 -0.032 0.000 0.939 166 T HN -0.031 nan 8.240 nan 0.000 0.449 167 K N 2.696 123.130 120.400 0.056 0.000 2.295 167 K HA 0.257 4.577 4.320 -0.000 0.000 0.270 167 K C 0.565 177.202 176.600 0.061 0.000 1.011 167 K CA -0.382 55.941 56.287 0.060 0.000 0.953 167 K CB 1.080 33.619 32.500 0.064 0.000 0.956 167 K HN 0.816 nan 8.250 nan 0.000 0.477 168 T N 1.994 116.584 114.554 0.060 0.000 2.771 168 T HA 0.498 4.847 4.350 -0.000 0.000 0.291 168 T C -0.048 174.699 174.700 0.079 0.000 0.954 168 T CA -0.658 61.482 62.100 0.066 0.000 1.045 168 T CB -0.159 68.745 68.868 0.060 0.000 0.917 168 T HN 0.374 nan 8.240 nan 0.000 0.484 169 I N 5.551 126.171 120.570 0.085 0.000 2.418 169 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 169 I C -0.716 175.471 176.117 0.117 0.000 1.008 169 I CA -1.271 60.086 61.300 0.095 0.000 1.104 169 I CB 1.623 39.663 38.000 0.067 0.000 1.264 169 I HN 0.660 nan 8.210 nan 0.000 0.438 170 Y N 6.005 126.314 120.300 0.016 0.000 2.336 170 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 170 Y C 0.735 176.640 175.900 0.008 0.000 1.211 170 Y CA 0.028 58.135 58.100 0.011 0.000 1.346 170 Y CB 0.555 39.021 38.460 0.010 0.000 1.271 170 Y HN 0.691 nan 8.280 nan 0.000 0.538 171 D N 2.700 122.622 120.400 -0.798 0.000 2.746 171 D HA -0.209 4.431 4.640 -0.000 0.000 0.241 171 D C 0.360 176.509 176.300 -0.252 0.000 1.140 171 D CA 0.920 54.544 54.000 -0.627 0.000 0.707 171 D CB -0.925 39.464 40.800 -0.685 0.000 1.034 171 D HN 0.787 nan 8.370 nan 0.000 0.423 172 A N 1.707 124.427 122.820 -0.166 0.000 1.903 172 A HA -0.090 4.229 4.320 -0.000 0.000 0.213 172 A C 2.153 179.698 177.584 -0.064 0.000 1.185 172 A CA 1.209 53.199 52.037 -0.079 0.000 0.628 172 A CB -0.038 18.939 19.000 -0.039 0.000 0.830 172 A HN 0.518 nan 8.150 nan 0.000 0.446 173 R N -0.132 120.326 120.500 -0.070 0.000 2.235 173 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 173 R C 1.765 178.036 176.300 -0.048 0.000 1.059 173 R CA 1.353 57.427 56.100 -0.044 0.000 0.997 173 R CB -0.332 29.950 30.300 -0.031 0.000 0.884 173 R HN 0.407 nan 8.270 nan 0.000 0.462 174 K N 1.278 121.634 120.400 -0.074 0.000 2.103 174 K HA 0.041 4.360 4.320 -0.000 0.000 0.204 174 K C 2.003 178.571 176.600 -0.053 0.000 1.052 174 K CA 0.831 57.075 56.287 -0.071 0.000 0.945 174 K CB 0.050 32.495 32.500 -0.092 0.000 0.722 174 K HN 0.146 nan 8.250 nan 0.000 0.443 175 L N 0.338 121.531 121.223 -0.051 0.000 2.240 175 L HA -0.079 4.260 4.340 -0.000 0.000 0.211 175 L C 1.923 178.780 176.870 -0.023 0.000 1.106 175 L CA 0.435 55.255 54.840 -0.033 0.000 0.793 175 L CB 0.024 42.066 42.059 -0.029 0.000 0.927 175 L HN 0.084 nan 8.230 nan 0.000 0.446 176 V N -3.605 116.296 119.914 -0.022 0.000 3.541 176 V HA 0.371 4.491 4.120 -0.000 0.000 0.267 176 V C 1.251 177.343 176.094 -0.002 0.000 1.213 176 V CA 0.526 62.818 62.300 -0.013 0.000 1.149 176 V CB -0.465 31.349 31.823 -0.015 0.000 0.822 176 V HN 0.478 nan 8.190 nan 0.000 0.462 177 G N 0.923 109.718 108.800 -0.008 0.000 2.167 177 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.194 177 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.194 177 G C -0.051 174.851 174.900 0.004 0.000 1.027 177 G CA 0.130 45.225 45.100 -0.008 0.000 0.717 177 G HN 0.534 nan 8.290 nan 0.000 0.501 178 L N 1.355 122.583 121.223 0.009 0.000 3.141 178 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 178 L C 2.074 178.913 176.870 -0.051 0.000 1.281 178 L CA 0.458 55.336 54.840 0.064 0.000 1.037 178 L CB 0.582 42.745 42.059 0.173 0.000 1.407 178 L HN 0.345 nan 8.230 nan 0.000 0.566 179 S N -1.766 113.859 115.700 -0.125 0.000 2.481 179 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 179 S C 1.388 175.867 174.600 -0.203 0.000 0.996 179 S CA 0.390 58.511 58.200 -0.130 0.000 0.942 179 S CB 0.018 63.156 63.200 -0.104 0.000 0.768 179 S HN 0.386 nan 8.310 nan 0.000 0.520 180 E N 0.673 120.634 120.200 -0.399 0.000 2.482 180 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 180 E C -0.483 175.812 176.600 -0.509 0.000 1.047 180 E CA 0.451 56.541 56.400 -0.516 0.000 0.869 180 E CB -0.109 29.169 29.700 -0.703 0.000 0.836 180 E HN 0.847 nan 8.360 nan 0.000 0.520 181 Y N 0.264 120.545 120.300 -0.032 0.000 2.553 181 Y HA 0.293 4.843 4.550 -0.000 0.000 0.369 181 Y C 1.123 176.994 175.900 -0.048 0.000 0.964 181 Y CA -0.709 57.368 58.100 -0.038 0.000 1.156 181 Y CB 0.159 38.595 38.460 -0.040 0.000 1.218 181 Y HN -0.173 nan 8.280 nan 0.000 0.630 182 N N 0.656 119.381 118.700 0.041 0.000 2.290 182 N HA -0.110 4.630 4.740 -0.000 0.000 0.179 182 N C 1.032 176.545 175.510 0.005 0.000 1.016 182 N CA 1.164 54.218 53.050 0.006 0.000 0.871 182 N CB 0.193 38.668 38.487 -0.021 0.000 0.987 182 N HN 0.510 nan 8.380 nan 0.000 0.431 183 D N 0.694 121.104 120.400 0.016 0.000 2.234 183 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 183 D C -0.316 175.984 176.300 -0.000 0.000 0.962 183 D CA 0.601 54.604 54.000 0.005 0.000 0.855 183 D CB -0.267 40.539 40.800 0.010 0.000 0.951 183 D HN 0.226 nan 8.370 nan 0.000 0.500 184 D N 0.285 120.696 120.400 0.018 0.000 2.389 184 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 184 D C 0.243 176.497 176.300 -0.077 0.000 1.128 184 D CA -0.223 53.765 54.000 -0.019 0.000 0.884 184 D CB 1.426 42.220 40.800 -0.010 0.000 1.194 184 D HN -0.117 nan 8.370 nan 0.000 0.441 185 V N 0.493 120.330 119.914 -0.127 0.000 2.498 185 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 185 V C -0.260 175.641 176.094 -0.322 0.000 1.048 185 V CA -0.720 61.444 62.300 -0.228 0.000 0.967 185 V CB 0.588 32.254 31.823 -0.261 0.000 0.988 185 V HN 0.334 nan 8.190 nan 0.000 0.473 186 L N 5.331 126.345 121.223 -0.349 0.000 2.280 186 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 186 L C -0.657 175.976 176.870 -0.396 0.000 1.023 186 L CA -0.222 54.435 54.840 -0.306 0.000 0.819 186 L CB 1.010 42.962 42.059 -0.178 0.000 1.212 186 L HN 0.536 nan 8.230 nan 0.000 0.420 187 F N 3.966 123.731 119.950 -0.310 0.000 2.410 187 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 187 F C 0.168 175.986 175.800 0.030 0.000 1.106 187 F CA -0.265 57.649 58.000 -0.143 0.000 1.163 187 F CB 1.192 40.057 39.000 -0.226 0.000 1.129 187 F HN 0.328 nan 8.300 nan 0.000 0.516 188 L N 4.841 126.181 121.223 0.195 0.000 2.343 188 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 188 L C -1.015 175.885 176.870 0.049 0.000 0.996 188 L CA -0.522 54.371 54.840 0.090 0.000 0.831 188 L CB 1.095 43.154 42.059 0.001 0.000 1.232 188 L HN 0.561 nan 8.230 nan 0.000 0.413 189 N N 5.470 124.103 118.700 -0.111 0.000 2.546 189 N HA 0.189 4.929 4.740 -0.000 0.000 0.238 189 N C 0.410 175.816 175.510 -0.174 0.000 0.984 189 N CA -0.468 52.425 53.050 -0.263 0.000 0.935 189 N CB 1.271 39.273 38.487 -0.809 0.000 1.122 189 N HN 0.614 nan 8.380 nan 0.000 0.510 190 M N 0.868 120.415 119.600 -0.089 0.000 2.618 190 M HA 0.113 4.593 4.480 -0.000 0.000 0.240 190 M C -0.107 176.168 176.300 -0.042 0.000 1.123 190 M CA 0.110 55.355 55.300 -0.091 0.000 1.060 190 M CB -0.793 31.747 32.600 -0.100 0.000 1.535 190 M HN 0.300 nan 8.290 nan 0.000 0.507 191 N N 1.462 120.136 118.700 -0.043 0.000 2.482 191 N HA 0.078 4.818 4.740 -0.000 0.000 0.260 191 N C 0.202 175.704 175.510 -0.014 0.000 1.236 191 N CA 0.002 53.044 53.050 -0.014 0.000 0.938 191 N CB 0.679 39.160 38.487 -0.009 0.000 1.128 191 N HN 0.058 nan 8.380 nan 0.000 0.448 192 R N 1.301 121.807 120.500 0.010 0.000 2.590 192 R HA 0.011 4.351 4.340 -0.000 0.000 0.274 192 R C 0.312 176.645 176.300 0.054 0.000 1.061 192 R CA -0.255 55.861 56.100 0.027 0.000 1.081 192 R CB -0.131 30.183 30.300 0.022 0.000 0.984 192 R HN 0.472 nan 8.270 nan 0.000 0.448 193 N N 2.146 120.894 118.700 0.080 0.000 2.971 193 N HA -0.039 4.701 4.740 -0.000 0.000 0.294 193 N C -0.709 174.881 175.510 0.134 0.000 1.210 193 N CA 0.116 53.238 53.050 0.120 0.000 1.157 193 N CB 0.048 38.605 38.487 0.116 0.000 1.450 193 N HN 0.549 nan 8.380 nan 0.000 0.527 194 T N -2.797 111.829 114.554 0.120 0.000 2.905 194 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 194 T C 1.342 176.130 174.700 0.146 0.000 1.031 194 T CA -0.358 61.797 62.100 0.092 0.000 1.002 194 T CB 1.212 70.117 68.868 0.062 0.000 1.200 194 T HN 0.060 nan 8.240 nan 0.000 0.560 195 A N 0.374 123.249 122.820 0.092 0.000 1.877 195 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 195 A C 2.465 180.155 177.584 0.177 0.000 1.186 195 A CA 1.620 53.759 52.037 0.171 0.000 0.620 195 A CB -0.979 18.060 19.000 0.065 0.000 0.822 195 A HN 0.907 nan 8.150 nan 0.000 0.443 196 R N -0.647 119.923 120.500 0.116 0.000 2.103 196 R HA -0.190 4.149 4.340 -0.000 0.000 0.242 196 R C 1.775 178.132 176.300 0.094 0.000 1.142 196 R CA 1.968 58.127 56.100 0.100 0.000 0.960 196 R CB -0.146 30.209 30.300 0.091 0.000 0.858 196 R HN 0.315 nan 8.270 nan 0.000 0.439 197 K N -0.039 120.421 120.400 0.100 0.000 2.439 197 K HA 0.045 4.364 4.320 -0.000 0.000 0.197 197 K C 0.064 176.706 176.600 0.069 0.000 1.041 197 K CA 0.251 56.584 56.287 0.077 0.000 0.970 197 K CB 0.237 32.776 32.500 0.066 0.000 0.773 197 K HN 0.049 nan 8.250 nan 0.000 0.479 198 R N 0.265 120.827 120.500 0.103 0.000 3.264 198 R HA -0.205 4.135 4.340 -0.000 0.000 0.251 198 R C 0.199 176.496 176.300 -0.006 0.000 0.971 198 R CA 0.380 56.506 56.100 0.043 0.000 0.658 198 R CB -2.371 27.934 30.300 0.009 0.000 1.095 198 R HN 0.294 nan 8.270 nan 0.000 0.443 199 L N 0.104 121.336 121.223 0.015 0.000 2.376 199 L HA -0.155 4.184 4.340 -0.000 0.000 0.219 199 L C 2.224 179.039 176.870 -0.091 0.000 1.133 199 L CA 1.467 56.316 54.840 0.015 0.000 0.816 199 L CB -0.334 41.756 42.059 0.052 0.000 0.933 199 L HN 0.304 nan 8.230 nan 0.000 0.449 200 D N 0.786 120.949 120.400 -0.396 0.000 2.144 200 D HA -0.221 4.418 4.640 -0.000 0.000 0.199 200 D C 1.978 178.111 176.300 -0.278 0.000 0.984 200 D CA 1.331 55.002 54.000 -0.549 0.000 0.834 200 D CB -0.278 39.831 40.800 -1.153 0.000 0.955 200 D HN 0.373 nan 8.370 nan 0.000 0.465 201 I N -0.570 119.889 120.570 -0.186 0.000 2.233 201 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 201 I C 2.533 178.608 176.117 -0.069 0.000 1.093 201 I CA 0.750 61.979 61.300 -0.118 0.000 1.380 201 I CB -0.473 37.473 38.000 -0.090 0.000 1.067 201 I HN -0.099 nan 8.210 nan 0.000 0.413 202 Y N 1.683 121.912 120.300 -0.119 0.000 2.069 202 Y HA -0.308 4.241 4.550 -0.000 0.000 0.278 202 Y C 2.500 178.336 175.900 -0.106 0.000 1.175 202 Y CA 1.986 60.050 58.100 -0.060 0.000 1.134 202 Y CB -0.567 37.889 38.460 -0.006 0.000 0.965 202 Y HN -0.137 nan 8.280 nan 0.000 0.498 203 V N -0.141 119.725 119.914 -0.081 0.000 2.358 203 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 203 V C 2.346 178.289 176.094 -0.253 0.000 1.047 203 V CA 1.765 63.944 62.300 -0.202 0.000 1.035 203 V CB -0.774 31.011 31.823 -0.063 0.000 0.658 203 V HN 0.472 nan 8.190 nan 0.000 0.452 204 L N 0.461 121.568 121.223 -0.193 0.000 2.093 204 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 204 L C 2.394 179.155 176.870 -0.181 0.000 1.085 204 L CA 2.233 56.970 54.840 -0.171 0.000 0.755 204 L CB -0.723 41.247 42.059 -0.149 0.000 0.904 204 L HN 0.240 nan 8.230 nan 0.000 0.435 205 A N -0.949 121.747 122.820 -0.206 0.000 1.929 205 A HA 0.019 4.338 4.320 -0.000 0.000 0.216 205 A C 2.427 179.913 177.584 -0.163 0.000 1.176 205 A CA 1.288 53.217 52.037 -0.179 0.000 0.628 205 A CB -0.920 17.919 19.000 -0.267 0.000 0.816 205 A HN 0.492 nan 8.150 nan 0.000 0.444 206 A N 0.224 122.767 122.820 -0.462 0.000 1.883 206 A HA 0.106 4.425 4.320 -0.000 0.000 0.217 206 A C 2.519 179.841 177.584 -0.436 0.000 1.186 206 A CA 2.222 53.636 52.037 -1.039 0.000 0.624 206 A CB -1.101 16.879 19.000 -1.700 0.000 0.822 206 A HN 1.044 nan 8.150 nan 0.000 0.444 207 A N -0.372 122.277 122.820 -0.284 0.000 1.883 207 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 207 A C 2.268 179.795 177.584 -0.095 0.000 1.186 207 A CA 1.636 53.584 52.037 -0.149 0.000 0.624 207 A CB -0.510 18.407 19.000 -0.138 0.000 0.822 207 A HN 0.537 nan 8.150 nan 0.000 0.444 208 R N -2.201 118.251 120.500 -0.081 0.000 2.115 208 R HA -0.085 4.254 4.340 -0.000 0.000 0.230 208 R C 1.977 178.283 176.300 0.009 0.000 1.111 208 R CA 1.443 57.511 56.100 -0.053 0.000 0.976 208 R CB -0.411 29.859 30.300 -0.051 0.000 0.870 208 R HN 0.645 nan 8.270 nan 0.000 0.445 209 F N 1.188 121.115 119.950 -0.039 0.000 2.163 209 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 209 F C 1.921 177.796 175.800 0.125 0.000 1.094 209 F CA 1.163 59.225 58.000 0.103 0.000 1.290 209 F CB -0.067 39.059 39.000 0.208 0.000 1.017 209 F HN -0.153 nan 8.300 nan 0.000 0.483 210 I N 0.102 120.738 120.570 0.110 0.000 2.252 210 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 210 I C 2.596 178.625 176.117 -0.146 0.000 1.102 210 I CA 1.470 62.799 61.300 0.050 0.000 1.385 210 I CB -0.579 37.515 38.000 0.156 0.000 1.064 210 I HN 0.276 nan 8.210 nan 0.000 0.414 211 S N 0.373 115.957 115.700 -0.192 0.000 2.423 211 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 211 S C 1.947 176.373 174.600 -0.291 0.000 1.014 211 S CA 0.985 59.031 58.200 -0.257 0.000 0.965 211 S CB -0.225 62.852 63.200 -0.205 0.000 0.785 211 S HN 0.267 nan 8.310 nan 0.000 0.495 212 K N 0.877 121.060 120.400 -0.362 0.000 2.062 212 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 212 K C -0.421 175.668 176.600 -0.851 0.000 1.051 212 K CA 0.894 56.806 56.287 -0.625 0.000 0.941 212 K CB -0.106 31.957 32.500 -0.728 0.000 0.719 212 K HN 0.577 nan 8.250 nan 0.000 0.440 213 Y N -0.328 119.748 120.300 -0.373 0.000 2.749 213 Y HA 0.290 4.840 4.550 0.000 0.000 0.343 213 Y C -2.121 173.674 175.900 -0.174 0.000 1.015 213 Y CA -2.395 55.521 58.100 -0.307 0.000 1.270 213 Y CB 1.583 39.767 38.460 -0.459 0.000 1.097 213 Y HN 0.094 nan 8.280 nan 0.000 0.571 214 P HA -0.083 nan 4.420 nan 0.000 0.220 214 P C 0.404 177.839 177.300 0.224 0.000 1.148 214 P CA 1.443 64.639 63.100 0.159 0.000 0.803 214 P CB 0.476 32.246 31.700 0.116 0.000 0.782 215 D N -1.499 118.978 120.400 0.129 0.000 2.395 215 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 215 D C 0.404 176.751 176.300 0.079 0.000 1.110 215 D CA -0.098 53.958 54.000 0.092 0.000 0.835 215 D CB -0.236 40.604 40.800 0.067 0.000 0.965 215 D HN 0.008 nan 8.370 nan 0.000 0.505 216 A N 0.975 123.853 122.820 0.095 0.000 2.444 216 A HA 0.173 4.493 4.320 -0.000 0.000 0.273 216 A C 0.325 177.968 177.584 0.098 0.000 1.136 216 A CA -0.272 51.817 52.037 0.087 0.000 0.799 216 A CB 0.085 19.137 19.000 0.086 0.000 1.081 216 A HN -0.160 nan 8.150 nan 0.000 0.509 217 K N 1.593 122.029 120.400 0.060 0.000 2.163 217 K HA 0.296 4.616 4.320 -0.000 0.000 0.267 217 K C -0.552 176.057 176.600 0.016 0.000 1.098 217 K CA 0.523 56.831 56.287 0.036 0.000 1.062 217 K CB 0.092 32.605 32.500 0.022 0.000 1.033 217 K HN 0.439 nan 8.250 nan 0.000 0.396 218 V N 3.134 123.049 119.914 0.001 0.000 3.012 218 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 218 V C -1.576 174.380 176.094 -0.229 0.000 1.166 218 V CA -0.903 61.333 62.300 -0.106 0.000 0.974 218 V CB 2.027 33.834 31.823 -0.027 0.000 1.040 218 V HN 0.559 nan 8.190 nan 0.000 0.428 219 R N 4.429 124.701 120.500 -0.381 0.000 2.686 219 R HA 0.565 4.905 4.340 -0.000 0.000 0.283 219 R C -1.754 174.251 176.300 -0.491 0.000 0.978 219 R CA -0.377 55.499 56.100 -0.374 0.000 0.897 219 R CB 1.904 31.981 30.300 -0.373 0.000 1.192 219 R HN 0.625 nan 8.270 nan 0.000 0.457 220 F N 2.893 122.804 119.950 -0.065 0.000 2.444 220 F HA 0.518 5.045 4.527 -0.000 0.000 0.342 220 F C 0.358 176.207 175.800 0.082 0.000 1.121 220 F CA -0.717 57.279 58.000 -0.006 0.000 0.997 220 F CB 1.291 40.162 39.000 -0.216 0.000 1.130 220 F HN 0.047 nan 8.300 nan 0.000 0.454 221 L N 3.737 125.139 121.223 0.298 0.000 2.342 221 L HA 0.878 5.218 4.340 -0.000 0.000 0.271 221 L C -0.472 176.477 176.870 0.130 0.000 1.008 221 L CA -0.812 54.122 54.840 0.155 0.000 0.818 221 L CB 1.872 43.955 42.059 0.040 0.000 1.296 221 L HN 0.842 nan 8.230 nan 0.000 0.427 222 C N -0.847 118.481 119.300 0.046 0.000 3.249 222 C HA 0.575 5.035 4.460 -0.000 0.000 0.350 222 C C -1.333 173.636 174.990 -0.034 0.000 1.431 222 C CA -1.067 57.929 59.018 -0.038 0.000 1.209 222 C CB 1.818 29.542 27.740 -0.027 0.000 1.546 222 C HN 0.793 nan 8.230 nan 0.000 0.450 223 N N 0.392 119.067 118.700 -0.041 0.000 2.292 223 N HA 0.804 5.543 4.740 -0.000 0.000 0.303 223 N C -1.322 174.189 175.510 0.002 0.000 1.140 223 N CA -0.170 52.868 53.050 -0.021 0.000 0.788 223 N CB 2.063 40.537 38.487 -0.023 0.000 1.361 223 N HN 0.917 nan 8.380 nan 0.000 0.489 224 S N -0.319 115.390 115.700 0.014 0.000 2.548 224 S HA 0.246 4.716 4.470 -0.000 0.000 0.278 224 S C -1.219 173.414 174.600 0.054 0.000 1.150 224 S CA -0.758 57.459 58.200 0.029 0.000 0.907 224 S CB 0.418 63.607 63.200 -0.018 0.000 1.108 224 S HN 0.759 nan 8.310 nan 0.000 0.459 225 H N 1.312 120.395 119.070 0.022 0.000 2.505 225 H HA 0.535 5.090 4.556 -0.000 0.000 0.358 225 H C 1.344 176.716 175.328 0.072 0.000 1.304 225 H CA 0.515 56.590 56.048 0.045 0.000 1.393 225 H CB 0.072 29.864 29.762 0.049 0.000 1.591 225 H HN 0.801 nan 8.280 nan 0.000 0.595 226 H N -0.344 118.712 119.070 -0.022 0.000 2.304 226 H HA -0.208 4.348 4.556 -0.000 0.000 0.287 226 H C -0.034 175.166 175.328 -0.214 0.000 1.112 226 H CA 2.479 58.491 56.048 -0.060 0.000 1.200 226 H CB 0.306 30.123 29.762 0.091 0.000 1.349 226 H HN 0.725 nan 8.280 nan 0.000 0.477 227 E N -0.070 119.969 120.200 -0.268 0.000 3.191 227 E HA 0.090 4.440 4.350 -0.000 0.000 0.303 227 E C -0.665 175.741 176.600 -0.324 0.000 1.197 227 E CA -0.037 56.260 56.400 -0.172 0.000 0.901 227 E CB 1.196 30.963 29.700 0.112 0.000 1.446 227 E HN 0.285 nan 8.360 nan 0.000 0.385 228 S N 1.307 116.733 115.700 -0.457 0.000 2.078 228 S HA 0.207 4.677 4.470 -0.000 0.000 0.194 228 S C 1.092 175.636 174.600 -0.093 0.000 1.346 228 S CA 0.722 58.797 58.200 -0.209 0.000 1.309 228 S CB 0.610 63.736 63.200 -0.124 0.000 0.721 228 S HN 0.350 nan 8.310 nan 0.000 0.396 229 K N -1.476 118.851 120.400 -0.121 0.000 2.548 229 K HA 0.305 4.625 4.320 -0.000 0.000 0.209 229 K C -0.627 175.824 176.600 -0.248 0.000 1.420 229 K CA -0.002 56.153 56.287 -0.221 0.000 0.985 229 K CB 0.467 32.761 32.500 -0.344 0.000 1.249 229 K HN 0.400 nan 8.250 nan 0.000 0.557 230 F N 2.332 122.280 119.950 -0.003 0.000 2.361 230 F HA 0.153 4.680 4.527 -0.000 0.000 0.364 230 F C 0.163 175.949 175.800 -0.023 0.000 1.120 230 F CA -1.078 56.918 58.000 -0.006 0.000 1.102 230 F CB 0.921 39.922 39.000 0.002 0.000 1.183 230 F HN -0.110 nan 8.300 nan 0.000 0.476 231 D N 5.410 125.918 120.400 0.181 0.000 2.422 231 D HA 0.135 4.775 4.640 -0.000 0.000 0.227 231 D C 0.955 177.300 176.300 0.075 0.000 1.190 231 D CA 0.166 54.218 54.000 0.086 0.000 0.905 231 D CB 0.708 41.547 40.800 0.065 0.000 1.034 231 D HN 0.527 nan 8.370 nan 0.000 0.507 232 L N 2.763 124.004 121.223 0.030 0.000 2.046 232 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 232 L C 1.996 178.874 176.870 0.013 0.000 1.077 232 L CA 0.918 55.753 54.840 -0.008 0.000 0.747 232 L CB -0.423 41.605 42.059 -0.050 0.000 0.896 232 L HN 0.565 nan 8.230 nan 0.000 0.432 233 H N -1.357 117.712 119.070 -0.002 0.000 2.387 233 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 233 H C 2.645 177.944 175.328 -0.049 0.000 1.099 233 H CA 1.230 57.260 56.048 -0.029 0.000 1.315 233 H CB 0.191 29.944 29.762 -0.015 0.000 1.380 233 H HN 0.238 nan 8.280 nan 0.000 0.513 234 S N 0.282 116.045 115.700 0.105 0.000 2.353 234 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 234 S C 2.108 176.714 174.600 0.012 0.000 1.035 234 S CA 1.436 59.663 58.200 0.045 0.000 1.025 234 S CB -0.250 62.983 63.200 0.054 0.000 0.902 234 S HN 0.243 nan 8.310 nan 0.000 0.440 235 I N 1.940 122.514 120.570 0.008 0.000 2.163 235 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 235 I C 2.700 178.786 176.117 -0.052 0.000 1.085 235 I CA 1.376 62.657 61.300 -0.033 0.000 1.347 235 I CB -0.641 37.315 38.000 -0.074 0.000 1.044 235 I HN 0.386 nan 8.210 nan 0.000 0.408 236 A N 0.119 122.915 122.820 -0.040 0.000 1.858 236 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 236 A C 2.378 179.911 177.584 -0.084 0.000 1.190 236 A CA 1.748 53.749 52.037 -0.059 0.000 0.617 236 A CB -1.082 17.911 19.000 -0.011 0.000 0.827 236 A HN 0.427 nan 8.150 nan 0.000 0.443 237 L N -0.779 120.387 121.223 -0.096 0.000 2.013 237 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 237 L C 2.814 179.617 176.870 -0.112 0.000 1.073 237 L CA 1.788 56.533 54.840 -0.158 0.000 0.753 237 L CB -0.245 41.703 42.059 -0.186 0.000 0.890 237 L HN 0.365 nan 8.230 nan 0.000 0.432 238 R N -0.835 119.621 120.500 -0.074 0.000 2.092 238 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 238 R C 2.163 178.425 176.300 -0.063 0.000 1.119 238 R CA 1.384 57.450 56.100 -0.056 0.000 0.970 238 R CB -0.165 30.113 30.300 -0.036 0.000 0.864 238 R HN 0.307 nan 8.270 nan 0.000 0.440 239 E N 0.962 121.118 120.200 -0.074 0.000 2.152 239 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 239 E C 1.743 178.290 176.600 -0.089 0.000 0.983 239 E CA 0.945 57.297 56.400 -0.080 0.000 0.818 239 E CB -0.074 29.572 29.700 -0.090 0.000 0.758 239 E HN 0.218 nan 8.360 nan 0.000 0.467 240 L N -0.586 120.578 121.223 -0.099 0.000 2.056 240 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 240 L C 2.359 179.171 176.870 -0.096 0.000 1.078 240 L CA 0.872 55.645 54.840 -0.112 0.000 0.749 240 L CB -0.385 41.602 42.059 -0.120 0.000 0.901 240 L HN 0.067 nan 8.230 nan 0.000 0.433 241 V N -0.006 119.861 119.914 -0.079 0.000 2.407 241 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 241 V C 2.742 178.804 176.094 -0.053 0.000 1.055 241 V CA 1.727 63.993 62.300 -0.056 0.000 1.049 241 V CB -1.056 30.742 31.823 -0.041 0.000 0.662 241 V HN 0.486 nan 8.190 nan 0.000 0.455 242 A N 0.965 123.751 122.820 -0.057 0.000 1.933 242 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 242 A C 2.492 180.040 177.584 -0.061 0.000 1.175 242 A CA 2.205 54.210 52.037 -0.053 0.000 0.628 242 A CB -0.688 18.281 19.000 -0.053 0.000 0.814 242 A HN 0.697 nan 8.150 nan 0.000 0.444 243 S N -2.046 113.608 115.700 -0.077 0.000 2.489 243 S HA 0.318 4.788 4.470 -0.000 0.000 0.228 243 S C 1.592 176.141 174.600 -0.085 0.000 0.995 243 S CA 1.198 59.345 58.200 -0.088 0.000 0.934 243 S CB -0.358 62.774 63.200 -0.113 0.000 0.771 243 S HN 1.936 nan 8.310 nan 0.000 0.522 244 G N 0.425 109.180 108.800 -0.075 0.000 2.176 244 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 244 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 244 G C 0.209 175.067 174.900 -0.070 0.000 0.979 244 G CA 0.113 45.176 45.100 -0.062 0.000 0.641 244 G HN 0.934 nan 8.290 nan 0.000 0.530 245 V N 1.160 121.011 119.914 -0.105 0.000 2.872 245 V HA 0.409 4.528 4.120 -0.000 0.000 0.307 245 V C 0.753 176.796 176.094 -0.084 0.000 1.072 245 V CA 0.436 62.656 62.300 -0.133 0.000 1.148 245 V CB 0.809 32.483 31.823 -0.247 0.000 0.954 245 V HN 0.343 nan 8.190 nan 0.000 0.490 246 D N 3.366 123.743 120.400 -0.039 0.000 2.451 246 D HA 0.280 4.920 4.640 -0.000 0.000 0.259 246 D C 0.475 176.856 176.300 0.134 0.000 1.201 246 D CA 0.083 54.105 54.000 0.035 0.000 1.028 246 D CB 0.087 40.913 40.800 0.043 0.000 1.095 246 D HN 0.717 nan 8.370 nan 0.000 0.539 247 N N -0.973 117.822 118.700 0.159 0.000 2.725 247 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 247 N C 0.796 176.500 175.510 0.323 0.000 1.031 247 N CA 0.331 53.506 53.050 0.210 0.000 0.720 247 N CB -1.370 37.217 38.487 0.166 0.000 0.930 247 N HN 0.130 nan 8.380 nan 0.000 0.543 248 V N -1.120 118.918 119.914 0.207 0.000 2.287 248 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 248 V C 1.944 178.078 176.094 0.068 0.000 1.053 248 V CA 2.060 64.430 62.300 0.116 0.000 1.027 248 V CB -0.515 31.315 31.823 0.013 0.000 0.646 248 V HN 0.425 nan 8.190 nan 0.000 0.447 249 F N 1.209 121.184 119.950 0.041 0.000 2.234 249 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 249 F C 2.729 178.521 175.800 -0.012 0.000 1.087 249 F CA 1.805 59.805 58.000 -0.001 0.000 1.340 249 F CB -0.654 38.334 39.000 -0.019 0.000 1.031 249 F HN 0.329 nan 8.300 nan 0.000 0.500 250 T N -3.353 111.283 114.554 0.137 0.000 2.812 250 T HA -0.206 4.144 4.350 -0.000 0.000 0.264 250 T C 1.693 176.362 174.700 -0.052 0.000 1.042 250 T CA 1.772 63.877 62.100 0.008 0.000 1.140 250 T CB -0.858 67.959 68.868 -0.085 0.000 0.870 250 T HN 0.328 nan 8.240 nan 0.000 0.445 251 H N 0.672 119.756 119.070 0.024 0.000 2.421 251 H HA 0.164 4.720 4.556 -0.000 0.000 0.298 251 H C 2.282 177.603 175.328 -0.012 0.000 1.087 251 H CA 1.262 57.315 56.048 0.009 0.000 1.330 251 H CB -0.161 29.596 29.762 -0.008 0.000 1.388 251 H HN 0.137 nan 8.280 nan 0.000 0.526 252 L N 0.830 122.074 121.223 0.036 0.000 2.141 252 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 252 L C 1.373 178.227 176.870 -0.026 0.000 1.094 252 L CA 1.480 56.276 54.840 -0.072 0.000 0.763 252 L CB -0.497 41.371 42.059 -0.317 0.000 0.908 252 L HN 0.281 nan 8.230 nan 0.000 0.437 253 N N 0.684 119.386 118.700 0.002 0.000 2.443 253 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 253 N C 1.603 177.147 175.510 0.056 0.000 1.037 253 N CA 0.862 53.935 53.050 0.039 0.000 0.896 253 N CB 0.030 38.552 38.487 0.059 0.000 0.959 253 N HN 0.401 nan 8.380 nan 0.000 0.442 254 K N -0.425 120.011 120.400 0.060 0.000 2.217 254 K HA 0.041 4.360 4.320 -0.000 0.000 0.202 254 K C 0.110 176.773 176.600 0.106 0.000 1.051 254 K CA 0.523 56.839 56.287 0.050 0.000 0.952 254 K CB 0.251 32.819 32.500 0.113 0.000 0.736 254 K HN 0.201 nan 8.250 nan 0.000 0.453 255 I N 2.258 122.928 120.570 0.166 0.000 2.308 255 I HA 0.078 4.248 4.170 -0.000 0.000 0.293 255 I C -0.226 176.006 176.117 0.191 0.000 1.078 255 I CA 0.038 61.455 61.300 0.195 0.000 1.292 255 I CB 0.564 38.658 38.000 0.156 0.000 1.423 255 I HN -0.029 nan 8.210 nan 0.000 0.493 256 M N 7.489 127.160 119.600 0.118 0.000 2.061 256 M HA 0.422 4.902 4.480 -0.000 0.000 0.346 256 M C -0.666 175.656 176.300 0.036 0.000 1.112 256 M CA -0.537 54.811 55.300 0.079 0.000 1.021 256 M CB 1.245 33.856 32.600 0.019 0.000 1.530 256 M HN 0.382 nan 8.290 nan 0.000 0.437 257 I N 3.278 123.833 120.570 -0.026 0.000 2.365 257 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 257 I C 0.275 176.379 176.117 -0.021 0.000 1.004 257 I CA -0.166 61.093 61.300 -0.069 0.000 1.311 257 I CB 1.058 38.941 38.000 -0.196 0.000 1.401 257 I HN 0.565 nan 8.210 nan 0.000 0.491 258 N N 4.591 123.281 118.700 -0.017 0.000 2.485 258 N HA 0.283 5.023 4.740 -0.000 0.000 0.243 258 N C 0.588 176.095 175.510 -0.006 0.000 0.987 258 N CA -0.407 52.639 53.050 -0.007 0.000 0.940 258 N CB 0.671 39.150 38.487 -0.014 0.000 1.122 258 N HN 0.331 nan 8.380 nan 0.000 0.509 259 R N 0.452 120.952 120.500 0.000 0.000 2.127 259 R HA 0.049 4.389 4.340 -0.000 0.000 0.217 259 R C 0.409 176.725 176.300 0.026 0.000 1.074 259 R CA 0.813 56.919 56.100 0.009 0.000 0.991 259 R CB -0.374 29.925 30.300 -0.001 0.000 0.895 259 R HN 0.697 nan 8.270 nan 0.000 0.450 260 T N -0.651 113.913 114.554 0.017 0.000 2.916 260 T HA 0.286 4.636 4.350 -0.000 0.000 0.303 260 T C 0.532 175.237 174.700 0.008 0.000 1.025 260 T CA -0.824 61.286 62.100 0.017 0.000 1.142 260 T CB 0.928 69.802 68.868 0.011 0.000 0.947 260 T HN -0.149 nan 8.240 nan 0.000 0.544 261 V N 3.171 123.089 119.914 0.007 0.000 2.924 261 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 261 V C 0.214 176.293 176.094 -0.025 0.000 1.073 261 V CA -0.946 61.346 62.300 -0.012 0.000 1.098 261 V CB 0.326 32.136 31.823 -0.021 0.000 1.000 261 V HN 0.707 nan 8.190 nan 0.000 0.484 262 L N 2.944 124.145 121.223 -0.038 0.000 2.341 262 L HA 0.515 4.854 4.340 -0.000 0.000 0.278 262 L C 0.408 177.251 176.870 -0.045 0.000 1.005 262 L CA 0.246 55.063 54.840 -0.039 0.000 0.818 262 L CB 1.706 43.738 42.059 -0.046 0.000 1.259 262 L HN 0.959 nan 8.230 nan 0.000 0.418 263 T N -0.654 113.879 114.554 -0.036 0.000 2.813 263 T HA 0.063 4.412 4.350 -0.000 0.000 0.297 263 T C 0.953 175.640 174.700 -0.021 0.000 1.036 263 T CA -0.179 61.901 62.100 -0.034 0.000 1.044 263 T CB 0.526 69.379 68.868 -0.024 0.000 0.993 263 T HN 0.623 nan 8.240 nan 0.000 0.535 264 D N 0.657 121.049 120.400 -0.014 0.000 2.190 264 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 264 D C 1.886 178.202 176.300 0.025 0.000 0.992 264 D CA 1.590 55.596 54.000 0.010 0.000 0.854 264 D CB -0.143 40.664 40.800 0.012 0.000 0.936 264 D HN 0.843 nan 8.370 nan 0.000 0.462 265 E N 0.383 120.592 120.200 0.016 0.000 2.047 265 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 265 E C 1.986 178.596 176.600 0.017 0.000 0.987 265 E CA 1.029 57.443 56.400 0.022 0.000 0.799 265 E CB 0.144 29.853 29.700 0.015 0.000 0.752 265 E HN 0.153 nan 8.360 nan 0.000 0.449 266 R N -0.140 120.360 120.500 -0.001 0.000 2.115 266 R HA -0.031 4.308 4.340 -0.000 0.000 0.226 266 R C 2.412 178.690 176.300 -0.036 0.000 1.100 266 R CA 1.049 57.139 56.100 -0.016 0.000 0.980 266 R CB -0.256 30.030 30.300 -0.023 0.000 0.875 266 R HN 0.136 nan 8.270 nan 0.000 0.445 267 V N 1.734 121.629 119.914 -0.032 0.000 2.295 267 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 267 V C 1.527 177.614 176.094 -0.011 0.000 1.049 267 V CA 2.049 64.308 62.300 -0.068 0.000 1.024 267 V CB -0.420 31.400 31.823 -0.005 0.000 0.648 267 V HN 0.201 nan 8.190 nan 0.000 0.447 268 D N -0.596 119.865 120.400 0.102 0.000 2.144 268 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 268 D C 2.192 178.561 176.300 0.116 0.000 0.984 268 D CA 1.333 55.438 54.000 0.174 0.000 0.834 268 D CB -0.216 40.656 40.800 0.120 0.000 0.955 268 D HN 0.336 nan 8.370 nan 0.000 0.465 269 M N -0.676 118.951 119.600 0.045 0.000 2.175 269 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 269 M C 2.000 178.296 176.300 -0.007 0.000 1.063 269 M CA 0.884 56.195 55.300 0.019 0.000 1.119 269 M CB -0.117 32.484 32.600 0.001 0.000 1.377 269 M HN 0.060 nan 8.290 nan 0.000 0.415 270 M N -0.742 118.819 119.600 -0.065 0.000 2.086 270 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 270 M C 2.148 178.382 176.300 -0.109 0.000 1.067 270 M CA 1.970 57.192 55.300 -0.131 0.000 1.116 270 M CB -1.235 31.221 32.600 -0.240 0.000 1.348 270 M HN 0.201 nan 8.290 nan 0.000 0.407 271 Y N 1.008 121.302 120.300 -0.010 0.000 2.128 271 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 271 Y C 2.424 178.312 175.900 -0.021 0.000 1.154 271 Y CA 1.232 59.323 58.100 -0.013 0.000 1.149 271 Y CB -1.142 37.318 38.460 -0.001 0.000 0.976 271 Y HN 0.379 nan 8.280 nan 0.000 0.505 272 N N -0.327 118.461 118.700 0.146 0.000 2.166 272 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 272 N C 1.953 177.476 175.510 0.022 0.000 1.019 272 N CA 1.266 54.359 53.050 0.072 0.000 0.856 272 N CB -0.303 38.219 38.487 0.058 0.000 0.993 272 N HN 0.389 nan 8.380 nan 0.000 0.426 273 A N 0.896 123.718 122.820 0.003 0.000 1.897 273 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 273 A C 1.487 179.045 177.584 -0.043 0.000 1.181 273 A CA 0.540 52.560 52.037 -0.027 0.000 0.620 273 A CB -0.415 18.567 19.000 -0.031 0.000 0.821 273 A HN 0.324 nan 8.150 nan 0.000 0.443 274 C N -0.152 119.121 119.300 -0.044 0.000 2.480 274 C HA 0.333 4.793 4.460 -0.000 0.000 0.358 274 C C 1.247 176.164 174.990 -0.122 0.000 1.309 274 C CA -0.383 58.584 59.018 -0.086 0.000 2.465 274 C CB 0.438 28.131 27.740 -0.077 0.000 2.379 274 C HN 0.597 nan 8.230 nan 0.000 0.642 275 D N -0.455 119.815 120.400 -0.218 0.000 2.380 275 D HA 0.134 4.774 4.640 -0.000 0.000 0.212 275 D C -0.255 175.823 176.300 -0.370 0.000 1.021 275 D CA 1.015 54.847 54.000 -0.279 0.000 0.884 275 D CB 0.467 41.071 40.800 -0.327 0.000 1.001 275 D HN 0.313 nan 8.370 nan 0.000 0.506 276 V N 2.370 122.027 119.914 -0.428 0.000 2.668 276 V HA 0.259 4.378 4.120 -0.000 0.000 0.304 276 V C -0.498 175.534 176.094 -0.103 0.000 1.071 276 V CA -0.896 61.173 62.300 -0.386 0.000 0.894 276 V CB 2.837 34.284 31.823 -0.628 0.000 1.008 276 V HN -0.107 nan 8.190 nan 0.000 0.425 277 I N 4.807 125.359 120.570 -0.031 0.000 2.342 277 I HA 0.488 4.657 4.170 -0.000 0.000 0.291 277 I C -0.048 176.157 176.117 0.147 0.000 1.010 277 I CA -0.406 60.946 61.300 0.087 0.000 1.308 277 I CB 1.403 39.454 38.000 0.085 0.000 1.400 277 I HN 0.296 nan 8.210 nan 0.000 0.488 278 V N 6.185 126.222 119.914 0.204 0.000 2.540 278 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 278 V C -0.196 175.967 176.094 0.115 0.000 1.035 278 V CA -0.684 61.764 62.300 0.247 0.000 0.873 278 V CB 2.147 34.283 31.823 0.522 0.000 0.992 278 V HN 0.763 nan 8.190 nan 0.000 0.428 279 N N 3.112 121.873 118.700 0.102 0.000 2.461 279 N HA 0.366 5.106 4.740 -0.000 0.000 0.284 279 N C -0.325 175.224 175.510 0.065 0.000 1.049 279 N CA -0.562 52.525 53.050 0.062 0.000 0.889 279 N CB 1.757 40.285 38.487 0.067 0.000 1.365 279 N HN 0.839 nan 8.380 nan 0.000 0.499 280 C N 2.003 121.334 119.300 0.052 0.000 2.660 280 C HA 0.536 4.995 4.460 -0.000 0.000 0.265 280 C C 0.882 175.885 174.990 0.021 0.000 1.573 280 C CA -0.854 58.187 59.018 0.038 0.000 1.751 280 C CB -2.094 25.676 27.740 0.049 0.000 3.033 280 C HN 0.607 nan 8.230 nan 0.000 0.511 281 S N 1.134 116.853 115.700 0.032 0.000 2.593 281 S HA 0.387 4.857 4.470 -0.000 0.000 0.269 281 S C 0.947 175.557 174.600 0.017 0.000 1.334 281 S CA 0.529 58.752 58.200 0.037 0.000 1.015 281 S CB 1.048 64.285 63.200 0.062 0.000 0.912 281 S HN 1.049 nan 8.310 nan 0.000 0.541 282 S N 0.406 116.115 115.700 0.015 0.000 2.575 282 S HA 0.427 4.897 4.470 -0.000 0.000 0.215 282 S C 0.659 175.274 174.600 0.026 0.000 0.966 282 S CA -0.110 58.073 58.200 -0.029 0.000 0.911 282 S CB -0.395 62.777 63.200 -0.046 0.000 0.780 282 S HN 1.387 nan 8.310 nan 0.000 0.514 283 G N 0.532 109.387 108.800 0.092 0.000 2.734 283 G HA2 0.555 4.514 3.960 -0.000 0.000 0.293 283 G HA3 0.555 4.514 3.960 -0.000 0.000 0.293 283 G C -1.758 173.262 174.900 0.201 0.000 1.422 283 G CA -0.511 44.694 45.100 0.175 0.000 1.177 283 G HN 0.042 nan 8.290 nan 0.000 0.565 284 E N 1.371 121.737 120.200 0.278 0.000 2.278 284 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 284 E C 0.874 177.758 176.600 0.474 0.000 0.890 284 E CA -0.427 56.147 56.400 0.290 0.000 0.770 284 E CB 1.973 31.796 29.700 0.204 0.000 1.212 284 E HN 0.563 nan 8.360 nan 0.000 0.415 285 G N 1.736 110.802 108.800 0.443 0.000 2.404 285 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 285 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 285 G C 1.027 176.320 174.900 0.654 0.000 1.189 285 G CA 0.689 46.126 45.100 0.561 0.000 0.789 285 G HN 0.470 nan 8.290 nan 0.000 0.533 286 F N -0.241 119.905 119.950 0.327 0.000 2.531 286 F HA 0.413 4.940 4.527 -0.000 0.000 0.273 286 F C 1.254 177.139 175.800 0.143 0.000 0.960 286 F CA 1.071 59.204 58.000 0.222 0.000 1.207 286 F CB 0.831 39.995 39.000 0.274 0.000 1.012 286 F HN 0.420 nan 8.300 nan 0.000 0.738 287 G N 3.532 112.430 108.800 0.164 0.000 2.871 287 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.262 287 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.262 287 G C -0.398 174.532 174.900 0.050 0.000 1.126 287 G CA 0.010 45.142 45.100 0.052 0.000 1.130 287 G HN 0.439 nan 8.290 nan 0.000 0.549 288 L N -0.677 120.697 121.223 0.251 0.000 2.456 288 L HA 0.458 4.798 4.340 -0.000 0.000 0.246 288 L C 2.280 179.236 176.870 0.145 0.000 1.238 288 L CA 0.398 55.368 54.840 0.216 0.000 0.826 288 L CB 0.259 42.445 42.059 0.212 0.000 1.150 288 L HN 0.769 nan 8.230 nan 0.000 0.514 289 C N -2.486 116.891 119.300 0.129 0.000 5.885 289 C HA -0.309 4.151 4.460 -0.000 0.000 0.328 289 C C 2.574 177.618 174.990 0.090 0.000 2.433 289 C CA 0.864 59.990 59.018 0.180 0.000 2.197 289 C CB -2.206 25.649 27.740 0.192 0.000 3.236 289 C HN 1.048 nan 8.230 nan 0.000 0.260 290 S N 2.354 118.121 115.700 0.111 0.000 2.356 290 S HA 0.035 4.504 4.470 -0.000 0.000 0.223 290 S C 1.820 176.497 174.600 0.129 0.000 1.032 290 S CA 2.140 60.394 58.200 0.090 0.000 1.005 290 S CB -0.709 62.538 63.200 0.077 0.000 0.867 290 S HN 1.653 nan 8.310 nan 0.000 0.449 291 A N 1.985 124.957 122.820 0.253 0.000 2.024 291 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 291 A C 2.116 179.724 177.584 0.040 0.000 1.164 291 A CA 1.469 53.692 52.037 0.310 0.000 0.643 291 A CB -0.636 18.431 19.000 0.111 0.000 0.806 291 A HN 0.697 nan 8.150 nan 0.000 0.451 292 E N -0.849 119.258 120.200 -0.155 0.000 2.152 292 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 292 E C 1.986 178.255 176.600 -0.551 0.000 0.983 292 E CA 0.713 56.859 56.400 -0.423 0.000 0.818 292 E CB -0.239 29.064 29.700 -0.662 0.000 0.758 292 E HN 0.615 nan 8.360 nan 0.000 0.467 293 G N 0.824 109.343 108.800 -0.469 0.000 2.623 293 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.214 293 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.214 293 G C 1.595 176.451 174.900 -0.073 0.000 1.138 293 G CA 0.486 45.438 45.100 -0.247 0.000 0.794 293 G HN 0.282 nan 8.290 nan 0.000 0.535 294 A N 0.923 123.744 122.820 0.001 0.000 1.930 294 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 294 A C 2.521 180.154 177.584 0.081 0.000 1.175 294 A CA 1.834 53.932 52.037 0.102 0.000 0.627 294 A CB -0.604 18.585 19.000 0.316 0.000 0.815 294 A HN 0.767 nan 8.150 nan 0.000 0.443 295 V N -2.459 117.473 119.914 0.030 0.000 3.141 295 V HA 0.023 4.143 4.120 -0.000 0.000 0.265 295 V C 1.624 177.727 176.094 0.015 0.000 1.126 295 V CA 1.359 63.669 62.300 0.017 0.000 1.141 295 V CB -0.850 30.949 31.823 -0.040 0.000 0.743 295 V HN 0.438 nan 8.190 nan 0.000 0.492 296 L N 1.099 122.324 121.223 0.004 0.000 2.640 296 L HA 0.533 4.873 4.340 -0.000 0.000 0.230 296 L C 1.649 178.531 176.870 0.019 0.000 1.123 296 L CA 0.482 55.330 54.840 0.014 0.000 0.900 296 L CB -0.303 41.764 42.059 0.013 0.000 1.146 296 L HN 0.545 nan 8.230 nan 0.000 0.484 297 G N 1.219 110.034 108.800 0.025 0.000 2.256 297 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 297 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 297 G C -0.087 174.812 174.900 -0.001 0.000 1.076 297 G CA 0.061 45.176 45.100 0.026 0.000 0.882 297 G HN 0.250 nan 8.290 nan 0.000 0.497 298 K N 0.969 121.358 120.400 -0.018 0.000 2.159 298 K HA 0.577 4.897 4.320 -0.000 0.000 0.266 298 K C -1.891 174.647 176.600 -0.105 0.000 0.975 298 K CA -2.115 54.130 56.287 -0.070 0.000 0.865 298 K CB 1.681 34.148 32.500 -0.054 0.000 1.087 298 K HN 0.082 nan 8.250 nan 0.000 0.446 299 P HA 0.068 nan 4.420 nan 0.000 0.271 299 P C -0.879 176.236 177.300 -0.308 0.000 1.216 299 P CA 0.023 62.915 63.100 -0.346 0.000 0.776 299 P CB 0.566 31.695 31.700 -0.953 0.000 0.881 300 L N 3.446 124.584 121.223 -0.142 0.000 2.341 300 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 300 L C 0.365 177.314 176.870 0.131 0.000 1.005 300 L CA -0.950 53.851 54.840 -0.064 0.000 0.818 300 L CB 1.554 43.492 42.059 -0.201 0.000 1.259 300 L HN 0.230 nan 8.230 nan 0.000 0.418 301 I N 4.820 125.502 120.570 0.187 0.000 2.321 301 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 301 I C -0.159 176.037 176.117 0.132 0.000 0.998 301 I CA -0.354 61.091 61.300 0.241 0.000 1.227 301 I CB 1.356 39.500 38.000 0.240 0.000 1.368 301 I HN 0.512 nan 8.210 nan 0.000 0.466 302 I N 2.623 123.255 120.570 0.103 0.000 2.730 302 I HA 0.590 4.760 4.170 -0.000 0.000 0.298 302 I C -0.094 176.063 176.117 0.068 0.000 1.089 302 I CA -0.688 60.650 61.300 0.063 0.000 1.041 302 I CB 2.331 40.342 38.000 0.018 0.000 1.235 302 I HN 0.496 nan 8.210 nan 0.000 0.423 303 S N 3.605 119.336 115.700 0.052 0.000 2.505 303 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 303 S C 0.543 175.169 174.600 0.043 0.000 1.274 303 S CA -0.397 57.821 58.200 0.030 0.000 1.053 303 S CB 1.274 64.477 63.200 0.004 0.000 0.919 303 S HN 0.988 nan 8.310 nan 0.000 0.490 304 A N 3.610 126.450 122.820 0.034 0.000 3.052 304 A HA 0.482 4.802 4.320 -0.000 0.000 0.266 304 A C 0.455 178.069 177.584 0.050 0.000 1.855 304 A CA -0.562 51.503 52.037 0.048 0.000 1.473 304 A CB -1.478 17.543 19.000 0.034 0.000 1.038 304 A HN 1.367 nan 8.150 nan 0.000 0.619 305 V N -1.504 118.445 119.914 0.057 0.000 2.914 305 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 305 V C 0.990 177.127 176.094 0.072 0.000 1.084 305 V CA -0.235 62.104 62.300 0.064 0.000 0.963 305 V CB 0.669 32.520 31.823 0.046 0.000 1.025 305 V HN 1.712 nan 8.190 nan 0.000 0.432 306 G N 2.837 111.659 108.800 0.037 0.000 2.698 306 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.346 306 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.346 306 G C 1.106 175.971 174.900 -0.058 0.000 1.287 306 G CA 1.258 46.325 45.100 -0.054 0.000 0.990 306 G HN 2.091 nan 8.290 nan 0.000 0.545 307 G N -0.172 108.702 108.800 0.124 0.000 2.448 307 G HA2 0.285 4.245 3.960 -0.000 0.000 0.218 307 G HA3 0.285 4.245 3.960 -0.000 0.000 0.218 307 G C 2.103 176.999 174.900 -0.007 0.000 1.135 307 G CA 2.371 47.528 45.100 0.095 0.000 0.784 307 G HN 1.674 nan 8.290 nan 0.000 0.543 308 A N 0.965 123.807 122.820 0.036 0.000 1.940 308 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 308 A C 2.072 179.774 177.584 0.197 0.000 1.176 308 A CA 2.200 54.316 52.037 0.133 0.000 0.631 308 A CB -0.426 18.675 19.000 0.168 0.000 0.814 308 A HN 0.334 nan 8.150 nan 0.000 0.446 309 D N -0.173 120.291 120.400 0.106 0.000 2.117 309 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 309 D C 1.263 177.604 176.300 0.068 0.000 0.982 309 D CA 1.325 55.375 54.000 0.084 0.000 0.828 309 D CB -0.185 40.636 40.800 0.034 0.000 0.967 309 D HN 0.355 nan 8.370 nan 0.000 0.464 310 D N -1.001 119.422 120.400 0.038 0.000 2.144 310 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 310 D C 1.687 178.035 176.300 0.079 0.000 0.978 310 D CA 0.701 54.724 54.000 0.038 0.000 0.833 310 D CB -0.328 40.484 40.800 0.021 0.000 0.961 310 D HN 0.348 nan 8.370 nan 0.000 0.470 311 Y N -0.133 120.108 120.300 -0.098 0.000 2.314 311 Y HA 0.057 4.607 4.550 -0.001 0.000 0.294 311 Y C 0.200 175.990 175.900 -0.183 0.000 1.119 311 Y CA 0.520 58.478 58.100 -0.236 0.000 1.179 311 Y CB 0.094 38.193 38.460 -0.602 0.000 1.025 311 Y HN -0.271 nan 8.280 nan 0.000 0.541 312 F N 0.244 120.271 119.950 0.128 0.000 2.420 312 F HA 0.307 4.833 4.527 -0.000 0.000 0.342 312 F C 0.598 176.289 175.800 -0.182 0.000 1.113 312 F CA -1.023 56.974 58.000 -0.004 0.000 1.059 312 F CB 1.078 40.107 39.000 0.048 0.000 1.128 312 F HN -0.294 nan 8.300 nan 0.000 0.475 313 S N 1.951 117.418 115.700 -0.389 0.000 2.549 313 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 313 S C 1.471 175.957 174.600 -0.190 0.000 1.320 313 S CA -0.109 57.864 58.200 -0.379 0.000 1.058 313 S CB 0.848 63.617 63.200 -0.719 0.000 0.882 313 S HN 0.913 nan 8.310 nan 0.000 0.498 314 G N 3.225 111.961 108.800 -0.107 0.000 2.501 314 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.220 314 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.220 314 G C 0.937 175.796 174.900 -0.067 0.000 1.114 314 G CA 0.636 45.692 45.100 -0.073 0.000 0.757 314 G HN 0.805 nan 8.290 nan 0.000 0.559 315 D N -0.503 119.828 120.400 -0.115 0.000 2.289 315 D HA -0.042 4.597 4.640 -0.000 0.000 0.207 315 D C 2.487 178.698 176.300 -0.149 0.000 0.966 315 D CA 1.084 55.018 54.000 -0.109 0.000 0.868 315 D CB -0.008 40.710 40.800 -0.136 0.000 0.943 315 D HN 0.508 nan 8.370 nan 0.000 0.514 316 C N -0.580 118.623 119.300 -0.161 0.000 2.791 316 C HA 0.536 4.996 4.460 -0.000 0.000 0.270 316 C C 0.658 175.737 174.990 0.149 0.000 1.257 316 C CA -0.568 58.369 59.018 -0.135 0.000 1.699 316 C CB -0.432 27.188 27.740 -0.200 0.000 1.904 316 C HN -0.146 nan 8.230 nan 0.000 0.603 317 V N -0.448 119.617 119.914 0.251 0.000 3.012 317 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 317 V C -1.647 174.600 176.094 0.256 0.000 1.166 317 V CA -0.583 61.865 62.300 0.247 0.000 0.974 317 V CB 2.303 34.095 31.823 -0.051 0.000 1.040 317 V HN 0.333 nan 8.190 nan 0.000 0.428 318 Y N 4.383 124.767 120.300 0.139 0.000 2.600 318 Y HA 0.375 4.925 4.550 -0.001 0.000 0.351 318 Y C 0.657 176.544 175.900 -0.021 0.000 1.042 318 Y CA -0.036 58.059 58.100 -0.008 0.000 1.333 318 Y CB 0.258 38.714 38.460 -0.007 0.000 1.172 318 Y HN 0.457 nan 8.280 nan 0.000 0.517 319 K N 6.705 127.063 120.400 -0.071 0.000 2.234 319 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 319 K C -0.891 175.689 176.600 -0.032 0.000 1.039 319 K CA -0.379 55.898 56.287 -0.017 0.000 0.928 319 K CB 1.337 33.811 32.500 -0.043 0.000 1.039 319 K HN 0.608 nan 8.250 nan 0.000 0.470 320 I N 3.394 123.990 120.570 0.044 0.000 2.378 320 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 320 I C 0.041 176.155 176.117 -0.004 0.000 0.992 320 I CA -0.809 60.504 61.300 0.022 0.000 1.154 320 I CB 1.494 39.518 38.000 0.041 0.000 1.315 320 I HN 0.321 nan 8.210 nan 0.000 0.448 321 K N 6.552 126.944 120.400 -0.014 0.000 2.270 321 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 321 K C -2.385 174.205 176.600 -0.016 0.000 1.023 321 K CA -1.516 54.772 56.287 0.002 0.000 0.955 321 K CB 0.381 32.891 32.500 0.018 0.000 0.975 321 K HN 0.216 nan 8.250 nan 0.000 0.471 322 P HA 0.011 nan 4.420 nan 0.000 0.266 322 P C -0.306 176.972 177.300 -0.036 0.000 1.195 322 P CA 0.216 63.233 63.100 -0.138 0.000 0.768 322 P CB 0.822 32.290 31.700 -0.388 0.000 0.838 323 S N 0.538 116.199 115.700 -0.065 0.000 2.497 323 S HA 0.356 4.826 4.470 -0.000 0.000 0.221 323 S C 0.623 175.250 174.600 0.045 0.000 1.037 323 S CA 0.312 58.517 58.200 0.007 0.000 0.920 323 S CB 0.283 63.476 63.200 -0.013 0.000 0.800 323 S HN 0.656 nan 8.310 nan 0.000 0.505 324 A N 0.302 123.096 122.820 -0.043 0.000 2.515 324 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 324 A C -2.183 175.331 177.584 -0.117 0.000 1.094 324 A CA -0.656 51.402 52.037 0.034 0.000 0.718 324 A CB 0.996 20.008 19.000 0.021 0.000 1.307 324 A HN 0.348 nan 8.150 nan 0.000 0.408 325 W N 0.877 122.199 121.300 0.036 0.000 2.656 325 W HA 0.661 5.321 4.660 -0.001 0.000 0.327 325 W C -0.234 176.316 176.519 0.053 0.000 1.041 325 W CA -0.231 57.142 57.345 0.048 0.000 1.229 325 W CB 1.769 31.258 29.460 0.048 0.000 1.397 325 W HN 0.725 nan 8.180 nan 0.000 0.479 326 I N 0.030 120.732 120.570 0.220 0.000 2.828 326 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 326 I C 0.089 176.314 176.117 0.181 0.000 1.101 326 I CA -0.940 60.460 61.300 0.166 0.000 1.031 326 I CB 1.994 40.051 38.000 0.096 0.000 1.231 326 I HN 0.191 nan 8.210 nan 0.000 0.427 327 S N 2.353 118.143 115.700 0.151 0.000 2.573 327 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 327 S C 0.353 175.026 174.600 0.121 0.000 1.346 327 S CA -0.200 58.084 58.200 0.140 0.000 1.034 327 S CB 1.119 64.385 63.200 0.111 0.000 0.879 327 S HN 0.572 nan 8.310 nan 0.000 0.528 328 V N 3.047 123.035 119.914 0.123 0.000 3.398 328 V HA 0.136 4.255 4.120 -0.000 0.000 0.298 328 V C 0.801 176.948 176.094 0.088 0.000 1.496 328 V CA -0.069 62.295 62.300 0.108 0.000 1.044 328 V CB 0.338 32.237 31.823 0.127 0.000 0.880 328 V HN 0.810 nan 8.190 nan 0.000 0.443 329 D N 1.718 122.168 120.400 0.084 0.000 2.228 329 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 329 D C 1.824 178.154 176.300 0.049 0.000 0.988 329 D CA 1.830 55.869 54.000 0.064 0.000 0.864 329 D CB -0.038 40.795 40.800 0.056 0.000 0.928 329 D HN 0.677 nan 8.370 nan 0.000 0.469 330 D N -0.096 120.333 120.400 0.048 0.000 2.224 330 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 330 D C 1.890 178.209 176.300 0.031 0.000 0.965 330 D CA 0.351 54.372 54.000 0.035 0.000 0.852 330 D CB -0.248 40.573 40.800 0.034 0.000 0.947 330 D HN 0.117 nan 8.370 nan 0.000 0.494 331 R N 0.507 121.031 120.500 0.041 0.000 2.075 331 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 331 R C -0.096 176.225 176.300 0.036 0.000 1.126 331 R CA 1.035 57.157 56.100 0.037 0.000 0.963 331 R CB 0.176 30.508 30.300 0.054 0.000 0.858 331 R HN 0.193 nan 8.270 nan 0.000 0.435 332 D N -3.910 116.515 120.400 0.042 0.000 2.615 332 D HA 0.174 4.813 4.640 -0.000 0.000 0.267 332 D C 0.188 176.510 176.300 0.036 0.000 1.236 332 D CA -0.151 53.873 54.000 0.041 0.000 0.839 332 D CB 1.480 42.313 40.800 0.054 0.000 1.380 332 D HN 0.085 nan 8.370 nan 0.000 0.433 333 G N -0.005 108.812 108.800 0.029 0.000 2.534 333 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 333 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 333 G C 1.448 176.364 174.900 0.027 0.000 1.128 333 G CA 0.542 45.654 45.100 0.020 0.000 0.784 333 G HN 0.442 nan 8.290 nan 0.000 0.542 334 I N 0.501 121.096 120.570 0.041 0.000 2.277 334 I HA 0.199 4.369 4.170 -0.000 0.000 0.243 334 I C 1.989 178.151 176.117 0.075 0.000 1.094 334 I CA 0.785 62.117 61.300 0.053 0.000 1.393 334 I CB -0.600 37.438 38.000 0.063 0.000 1.078 334 I HN 0.339 nan 8.210 nan 0.000 0.417 335 G N 0.351 109.201 108.800 0.082 0.000 2.645 335 G HA2 0.145 4.104 3.960 -0.000 0.000 0.246 335 G HA3 0.145 4.104 3.960 -0.000 0.000 0.246 335 G C 0.167 175.153 174.900 0.144 0.000 1.322 335 G CA -0.291 44.869 45.100 0.100 0.000 0.898 335 G HN 1.164 nan 8.290 nan 0.000 0.573 336 G N -2.127 106.771 108.800 0.164 0.000 2.315 336 G HA2 0.571 4.530 3.960 -0.000 0.000 0.296 336 G HA3 0.571 4.530 3.960 -0.000 0.000 0.296 336 G C -0.494 174.542 174.900 0.227 0.000 1.289 336 G CA 0.126 45.359 45.100 0.222 0.000 0.996 336 G HN 2.433 nan 8.290 nan 0.000 0.487 337 I N -2.856 117.887 120.570 0.288 0.000 2.646 337 I HA 0.937 5.107 4.170 -0.000 0.000 0.299 337 I C -0.525 175.844 176.117 0.419 0.000 1.036 337 I CA -0.932 60.569 61.300 0.336 0.000 1.074 337 I CB 2.316 40.533 38.000 0.362 0.000 1.258 337 I HN 0.620 nan 8.210 nan 0.000 0.430 338 E N 2.916 123.312 120.200 0.327 0.000 2.367 338 E HA 0.568 4.918 4.350 -0.000 0.000 0.273 338 E C -0.801 175.581 176.600 -0.363 0.000 0.903 338 E CA -1.148 55.318 56.400 0.109 0.000 0.764 338 E CB 2.530 32.275 29.700 0.074 0.000 1.252 338 E HN 0.925 nan 8.360 nan 0.000 0.446 339 G N 1.346 109.545 108.800 -1.002 0.000 2.367 339 G HA2 0.606 4.566 3.960 -0.000 0.000 0.314 339 G HA3 0.606 4.566 3.960 -0.000 0.000 0.314 339 G C -0.584 173.915 174.900 -0.667 0.000 1.130 339 G CA -0.406 43.748 45.100 -1.576 0.000 0.864 339 G HN 0.332 nan 8.290 nan 0.000 0.486 340 I N 2.151 122.409 120.570 -0.520 0.000 2.436 340 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 340 I C 0.394 176.392 176.117 -0.199 0.000 1.010 340 I CA -0.880 60.265 61.300 -0.258 0.000 1.098 340 I CB 2.028 39.929 38.000 -0.165 0.000 1.266 340 I HN 0.528 nan 8.210 nan 0.000 0.434 341 I N 1.496 121.982 120.570 -0.140 0.000 2.662 341 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 341 I C -0.040 176.023 176.117 -0.090 0.000 1.046 341 I CA -0.342 60.896 61.300 -0.103 0.000 1.361 341 I CB 0.647 38.598 38.000 -0.081 0.000 1.429 341 I HN 0.437 nan 8.210 nan 0.000 0.558 342 D N 3.320 123.674 120.400 -0.076 0.000 2.350 342 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 342 D C 0.760 177.004 176.300 -0.093 0.000 1.119 342 D CA -0.188 53.769 54.000 -0.071 0.000 0.886 342 D CB 1.813 42.581 40.800 -0.053 0.000 1.195 342 D HN 0.524 nan 8.370 nan 0.000 0.437 343 V N 3.927 123.783 119.914 -0.097 0.000 2.407 343 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 343 V C 1.223 177.238 176.094 -0.131 0.000 1.055 343 V CA 1.989 64.215 62.300 -0.123 0.000 1.049 343 V CB -0.270 31.486 31.823 -0.110 0.000 0.662 343 V HN 0.608 nan 8.190 nan 0.000 0.455 344 D N -0.439 119.905 120.400 -0.093 0.000 2.224 344 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 344 D C 1.672 177.923 176.300 -0.081 0.000 0.965 344 D CA 1.364 55.319 54.000 -0.075 0.000 0.852 344 D CB -0.076 40.695 40.800 -0.049 0.000 0.947 344 D HN 0.510 nan 8.370 nan 0.000 0.494 345 D N 0.815 121.162 120.400 -0.089 0.000 2.144 345 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 345 D C 2.166 178.370 176.300 -0.160 0.000 0.978 345 D CA 0.143 54.096 54.000 -0.077 0.000 0.833 345 D CB -0.192 40.578 40.800 -0.049 0.000 0.961 345 D HN 0.185 nan 8.370 nan 0.000 0.470 346 L N 0.304 121.369 121.223 -0.263 0.000 2.141 346 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 346 L C 2.142 178.566 176.870 -0.744 0.000 1.094 346 L CA 0.586 55.110 54.840 -0.528 0.000 0.763 346 L CB 0.025 41.754 42.059 -0.550 0.000 0.908 346 L HN -0.063 nan 8.230 nan 0.000 0.437 347 V N 0.135 119.817 119.914 -0.387 0.000 2.261 347 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 347 V C 2.284 178.355 176.094 -0.038 0.000 1.047 347 V CA 1.994 64.218 62.300 -0.128 0.000 1.015 347 V CB -0.439 31.408 31.823 0.040 0.000 0.642 347 V HN 0.471 nan 8.190 nan 0.000 0.446 348 E N 0.056 120.222 120.200 -0.056 0.000 2.114 348 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 348 E C 2.260 178.774 176.600 -0.143 0.000 1.008 348 E CA 1.588 57.981 56.400 -0.012 0.000 0.810 348 E CB -0.389 29.318 29.700 0.011 0.000 0.739 348 E HN 0.624 nan 8.360 nan 0.000 0.456 349 A N 0.457 123.022 122.820 -0.425 0.000 1.877 349 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 349 A C 1.995 179.405 177.584 -0.290 0.000 1.186 349 A CA 1.119 52.651 52.037 -0.841 0.000 0.620 349 A CB -0.851 17.584 19.000 -0.941 0.000 0.822 349 A HN 0.261 nan 8.150 nan 0.000 0.443 350 F N -0.520 119.254 119.950 -0.293 0.000 2.134 350 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 350 F C 2.972 178.628 175.800 -0.240 0.000 1.097 350 F CA 1.255 58.978 58.000 -0.462 0.000 1.264 350 F CB -0.292 38.104 39.000 -1.006 0.000 1.001 350 F HN 0.295 nan 8.300 nan 0.000 0.479 351 T N -0.346 114.331 114.554 0.205 0.000 2.915 351 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 351 T C 1.646 176.436 174.700 0.149 0.000 1.071 351 T CA 0.920 63.217 62.100 0.327 0.000 1.132 351 T CB -0.521 68.593 68.868 0.410 0.000 0.878 351 T HN 0.257 nan 8.240 nan 0.000 0.479 352 F N 0.533 120.421 119.950 -0.102 0.000 2.186 352 F HA 0.152 4.679 4.527 -0.000 0.000 0.299 352 F C 1.068 176.718 175.800 -0.249 0.000 1.090 352 F CA 0.949 58.796 58.000 -0.255 0.000 1.307 352 F CB -0.181 38.524 39.000 -0.491 0.000 1.019 352 F HN 0.203 nan 8.300 nan 0.000 0.489 353 F N 1.026 120.973 119.950 -0.006 0.000 2.727 353 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 353 F C 2.045 177.813 175.800 -0.053 0.000 1.097 353 F CA 0.002 57.955 58.000 -0.079 0.000 1.330 353 F CB -0.717 38.322 39.000 0.066 0.000 1.084 353 F HN 0.023 nan 8.300 nan 0.000 0.578 354 K N -0.609 119.890 120.400 0.164 0.000 2.288 354 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 354 K C 0.049 176.650 176.600 0.002 0.000 1.048 354 K CA 0.788 57.136 56.287 0.101 0.000 0.956 354 K CB -0.074 32.527 32.500 0.168 0.000 0.746 354 K HN 0.002 nan 8.250 nan 0.000 0.461 355 D N 2.493 122.862 120.400 -0.052 0.000 2.312 355 D HA -0.023 4.617 4.640 -0.000 0.000 0.252 355 D C 0.695 176.956 176.300 -0.065 0.000 1.150 355 D CA 0.044 53.995 54.000 -0.082 0.000 0.870 355 D CB 1.579 42.297 40.800 -0.137 0.000 1.153 355 D HN 0.427 nan 8.370 nan 0.000 0.457 356 E N 3.183 123.356 120.200 -0.046 0.000 2.208 356 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 356 E C 1.568 178.159 176.600 -0.015 0.000 0.988 356 E CA 0.927 57.306 56.400 -0.034 0.000 0.828 356 E CB -0.073 29.607 29.700 -0.034 0.000 0.763 356 E HN 0.396 nan 8.360 nan 0.000 0.478 357 K N 0.569 120.958 120.400 -0.019 0.000 2.211 357 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 357 K C 1.520 178.142 176.600 0.035 0.000 1.050 357 K CA 1.356 57.647 56.287 0.005 0.000 0.945 357 K CB -0.089 32.412 32.500 0.000 0.000 0.732 357 K HN 0.014 nan 8.250 nan 0.000 0.451 358 N N 1.193 119.883 118.700 -0.016 0.000 2.250 358 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 358 N C 1.728 177.414 175.510 0.294 0.000 1.017 358 N CA 0.891 53.959 53.050 0.029 0.000 0.866 358 N CB -0.080 38.080 38.487 -0.545 0.000 0.985 358 N HN 0.318 nan 8.380 nan 0.000 0.429 359 R N 1.186 121.790 120.500 0.173 0.000 2.075 359 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 359 R C 2.144 178.479 176.300 0.057 0.000 1.126 359 R CA 0.939 57.067 56.100 0.046 0.000 0.963 359 R CB -0.173 30.078 30.300 -0.082 0.000 0.858 359 R HN 0.235 nan 8.270 nan 0.000 0.435 360 K N 1.051 121.487 120.400 0.059 0.000 2.057 360 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 360 K C 2.029 178.683 176.600 0.089 0.000 1.049 360 K CA 1.728 58.047 56.287 0.052 0.000 0.931 360 K CB 0.080 32.602 32.500 0.035 0.000 0.714 360 K HN -0.051 nan 8.250 nan 0.000 0.440 361 E N -0.086 120.203 120.200 0.147 0.000 2.028 361 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 361 E C 1.729 178.412 176.600 0.138 0.000 0.988 361 E CA 1.628 58.113 56.400 0.143 0.000 0.799 361 E CB -0.377 29.440 29.700 0.195 0.000 0.755 361 E HN 0.382 nan 8.360 nan 0.000 0.447 362 Y N -0.007 120.390 120.300 0.161 0.000 2.373 362 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 362 Y C 2.175 178.121 175.900 0.076 0.000 1.129 362 Y CA 1.192 59.400 58.100 0.180 0.000 1.226 362 Y CB -0.600 38.094 38.460 0.391 0.000 1.000 362 Y HN 0.217 nan 8.280 nan 0.000 0.549 363 G N -0.083 108.809 108.800 0.154 0.000 2.433 363 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 363 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 363 G C 1.717 176.654 174.900 0.061 0.000 1.186 363 G CA 1.095 46.231 45.100 0.060 0.000 0.779 363 G HN 0.332 nan 8.290 nan 0.000 0.543 364 K N 0.263 120.696 120.400 0.054 0.000 2.097 364 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 364 K C 2.689 179.315 176.600 0.043 0.000 1.049 364 K CA 0.947 57.260 56.287 0.043 0.000 0.933 364 K CB -0.154 32.365 32.500 0.031 0.000 0.717 364 K HN 0.204 nan 8.250 nan 0.000 0.442 365 R N 0.230 120.741 120.500 0.019 0.000 2.083 365 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 365 R C 2.374 178.727 176.300 0.089 0.000 1.137 365 R CA 1.896 57.995 56.100 -0.003 0.000 0.951 365 R CB -0.509 29.701 30.300 -0.150 0.000 0.851 365 R HN 0.218 nan 8.270 nan 0.000 0.434 366 V N -1.184 118.803 119.914 0.120 0.000 2.358 366 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 366 V C 2.272 178.502 176.094 0.226 0.000 1.047 366 V CA 1.802 64.234 62.300 0.220 0.000 1.035 366 V CB -0.921 31.018 31.823 0.193 0.000 0.658 366 V HN 0.297 nan 8.190 nan 0.000 0.452 367 Q N 0.255 120.139 119.800 0.140 0.000 2.096 367 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 367 Q C 2.016 178.080 176.000 0.107 0.000 0.982 367 Q CA 2.355 58.224 55.803 0.110 0.000 0.850 367 Q CB -0.187 28.594 28.738 0.073 0.000 0.901 367 Q HN 0.700 nan 8.270 nan 0.000 0.422 368 D N -0.683 119.783 120.400 0.110 0.000 2.178 368 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 368 D C 1.328 177.699 176.300 0.119 0.000 0.974 368 D CA 0.688 54.745 54.000 0.094 0.000 0.841 368 D CB -0.142 40.706 40.800 0.080 0.000 0.953 368 D HN 0.274 nan 8.370 nan 0.000 0.478 369 F N 0.568 120.528 119.950 0.018 0.000 2.179 369 F HA -0.031 4.496 4.527 -0.000 0.000 0.292 369 F C 2.079 177.866 175.800 -0.022 0.000 1.089 369 F CA 0.636 58.633 58.000 -0.004 0.000 1.295 369 F CB -0.396 38.609 39.000 0.008 0.000 1.041 369 F HN -0.206 nan 8.300 nan 0.000 0.487 370 V N 1.236 121.134 119.914 -0.027 0.000 2.759 370 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 370 V C 2.467 178.520 176.094 -0.068 0.000 1.080 370 V CA 1.890 64.125 62.300 -0.109 0.000 1.101 370 V CB -0.624 31.291 31.823 0.153 0.000 0.698 370 V HN 0.405 nan 8.190 nan 0.000 0.477 371 K N 0.188 120.571 120.400 -0.028 0.000 2.063 371 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 371 K C 2.020 178.584 176.600 -0.060 0.000 1.048 371 K CA 2.047 58.334 56.287 0.000 0.000 0.928 371 K CB -0.367 32.141 32.500 0.013 0.000 0.713 371 K HN 0.693 nan 8.250 nan 0.000 0.442 372 T N -0.503 113.957 114.554 -0.156 0.000 3.113 372 T HA 0.030 4.379 4.350 -0.000 0.000 0.263 372 T C 0.656 175.221 174.700 -0.225 0.000 1.143 372 T CA 0.069 62.059 62.100 -0.183 0.000 1.090 372 T CB 0.055 68.805 68.868 -0.198 0.000 0.922 372 T HN -0.069 nan 8.240 nan 0.000 0.521 373 K N 2.467 122.723 120.400 -0.241 0.000 2.230 373 K HA 0.327 4.646 4.320 -0.000 0.000 0.253 373 K C -2.537 174.001 176.600 -0.102 0.000 1.008 373 K CA -2.085 54.094 56.287 -0.179 0.000 0.910 373 K CB -0.127 32.320 32.500 -0.089 0.000 0.994 373 K HN 0.173 nan 8.250 nan 0.000 0.495 374 P HA 0.076 nan 4.420 nan 0.000 0.276 374 P C -0.042 177.063 177.300 -0.326 0.000 1.235 374 P CA -0.103 62.900 63.100 -0.162 0.000 0.772 374 P CB 0.679 32.313 31.700 -0.110 0.000 0.871 375 T N 1.334 115.548 114.554 -0.566 0.000 2.698 375 T HA 0.067 4.416 4.350 -0.000 0.000 0.295 375 T C 0.858 175.200 174.700 -0.598 0.000 1.007 375 T CA -0.213 61.188 62.100 -1.166 0.000 0.980 375 T CB 0.196 68.548 68.868 -0.860 0.000 1.036 375 T HN 0.387 nan 8.240 nan 0.000 0.526 376 W N 0.039 121.069 121.300 -0.450 0.000 2.363 376 W HA -0.060 4.599 4.660 -0.000 0.000 0.296 376 W C 2.429 178.880 176.519 -0.113 0.000 1.212 376 W CA 0.437 57.726 57.345 -0.095 0.000 1.260 376 W CB 0.040 29.530 29.460 0.050 0.000 1.131 376 W HN 0.763 nan 8.180 nan 0.000 0.530 377 D N 0.151 120.606 120.400 0.092 0.000 2.144 377 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 377 D C 1.309 177.598 176.300 -0.018 0.000 0.984 377 D CA 1.464 55.477 54.000 0.023 0.000 0.834 377 D CB -0.379 40.410 40.800 -0.018 0.000 0.955 377 D HN 0.186 nan 8.370 nan 0.000 0.465 378 D N 0.755 121.114 120.400 -0.068 0.000 2.144 378 D HA -0.071 4.568 4.640 -0.000 0.000 0.199 378 D C 2.263 178.534 176.300 -0.048 0.000 0.984 378 D CA 0.403 54.356 54.000 -0.077 0.000 0.834 378 D CB -0.180 40.547 40.800 -0.122 0.000 0.955 378 D HN 0.291 nan 8.370 nan 0.000 0.465 379 I N 0.559 121.127 120.570 -0.004 0.000 2.233 379 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 379 I C 2.283 178.411 176.117 0.019 0.000 1.093 379 I CA 0.703 62.023 61.300 0.033 0.000 1.380 379 I CB -0.040 38.060 38.000 0.166 0.000 1.067 379 I HN -0.122 nan 8.210 nan 0.000 0.413 380 S N -0.076 115.659 115.700 0.059 0.000 2.368 380 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 380 S C 2.151 176.721 174.600 -0.050 0.000 1.030 380 S CA 1.735 59.932 58.200 -0.005 0.000 0.999 380 S CB -0.335 62.868 63.200 0.005 0.000 0.844 380 S HN 0.421 nan 8.310 nan 0.000 0.459 381 S N 1.246 116.920 115.700 -0.042 0.000 2.382 381 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 381 S C 1.706 176.266 174.600 -0.066 0.000 1.027 381 S CA 1.555 59.723 58.200 -0.053 0.000 0.991 381 S CB -0.504 62.668 63.200 -0.046 0.000 0.823 381 S HN 0.542 nan 8.310 nan 0.000 0.469 382 D N 0.712 121.065 120.400 -0.078 0.000 2.144 382 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 382 D C 1.809 178.020 176.300 -0.147 0.000 0.978 382 D CA 1.082 55.024 54.000 -0.096 0.000 0.833 382 D CB -0.325 40.411 40.800 -0.107 0.000 0.961 382 D HN 0.504 nan 8.370 nan 0.000 0.470 383 I N 0.558 121.003 120.570 -0.208 0.000 2.179 383 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 383 I C 2.478 178.311 176.117 -0.472 0.000 1.088 383 I CA 0.691 61.757 61.300 -0.390 0.000 1.357 383 I CB -0.220 37.561 38.000 -0.365 0.000 1.051 383 I HN 0.181 nan 8.210 nan 0.000 0.409 384 I N 0.776 121.221 120.570 -0.208 0.000 2.493 384 I HA -0.255 3.914 4.170 -0.000 0.000 0.254 384 I C 1.786 177.918 176.117 0.025 0.000 1.160 384 I CA 1.733 63.016 61.300 -0.029 0.000 1.445 384 I CB -0.654 37.365 38.000 0.032 0.000 1.086 384 I HN 0.259 nan 8.210 nan 0.000 0.433 385 D N 0.699 121.092 120.400 -0.012 0.000 2.097 385 D HA -0.242 4.397 4.640 -0.000 0.000 0.195 385 D C 1.941 178.285 176.300 0.074 0.000 0.989 385 D CA 1.175 55.194 54.000 0.032 0.000 0.827 385 D CB -0.537 40.273 40.800 0.016 0.000 0.966 385 D HN 0.330 nan 8.370 nan 0.000 0.456 386 F N 0.749 120.607 119.950 -0.154 0.000 2.126 386 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 386 F C 2.104 177.912 175.800 0.014 0.000 1.096 386 F CA 1.218 59.138 58.000 -0.133 0.000 1.255 386 F CB -0.666 38.172 39.000 -0.270 0.000 0.997 386 F HN -0.075 nan 8.300 nan 0.000 0.479 387 F N 0.124 120.046 119.950 -0.046 0.000 2.146 387 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 387 F C 2.247 177.973 175.800 -0.123 0.000 1.096 387 F CA 0.659 58.574 58.000 -0.142 0.000 1.275 387 F CB -0.572 38.407 39.000 -0.034 0.000 1.008 387 F HN -0.025 nan 8.300 nan 0.000 0.480 388 N N 0.091 118.880 118.700 0.148 0.000 2.120 388 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 388 N C 1.970 177.489 175.510 0.016 0.000 1.024 388 N CA 1.421 54.518 53.050 0.078 0.000 0.852 388 N CB -0.775 37.772 38.487 0.099 0.000 1.003 388 N HN 0.124 nan 8.380 nan 0.000 0.424 389 S N 0.492 116.190 115.700 -0.004 0.000 2.399 389 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 389 S C 1.814 176.367 174.600 -0.077 0.000 1.022 389 S CA 0.683 58.866 58.200 -0.029 0.000 0.983 389 S CB -0.118 63.078 63.200 -0.006 0.000 0.803 389 S HN 0.253 nan 8.310 nan 0.000 0.480 390 L N 0.442 121.580 121.223 -0.142 0.000 2.418 390 L HA 0.161 4.500 4.340 -0.000 0.000 0.218 390 L C 2.127 178.943 176.870 -0.090 0.000 1.125 390 L CA 0.307 55.056 54.840 -0.153 0.000 0.835 390 L CB -0.239 41.668 42.059 -0.254 0.000 0.953 390 L HN 0.308 nan 8.230 nan 0.000 0.454 391 L N -1.131 120.053 121.223 -0.065 0.000 2.071 391 L HA 0.057 4.397 4.340 -0.000 0.000 0.201 391 L C 1.289 178.135 176.870 -0.040 0.000 1.076 391 L CA 0.682 55.488 54.840 -0.056 0.000 0.755 391 L CB 0.035 42.061 42.059 -0.055 0.000 0.915 391 L HN 0.165 nan 8.230 nan 0.000 0.445 392 R N 0.000 120.484 120.500 -0.027 0.000 2.786 392 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 392 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 392 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535