REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oy2_1_B 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.327 32.600 -0.454 0.000 1.302 2 K N 1.581 121.905 120.400 -0.127 0.000 2.265 2 K HA 0.725 5.037 4.320 -0.013 0.000 0.267 2 K C -1.977 174.553 176.600 -0.117 0.000 0.994 2 K CA -0.673 55.560 56.287 -0.090 0.000 0.860 2 K CB 1.447 33.899 32.500 -0.079 0.000 1.099 2 K HN 0.701 nan 8.250 nan 0.000 0.448 3 L N 7.089 128.262 121.223 -0.084 0.000 2.349 3 L HA 0.503 4.835 4.340 -0.013 0.000 0.278 3 L C -1.264 175.581 176.870 -0.041 0.000 0.996 3 L CA -0.730 54.059 54.840 -0.084 0.000 0.825 3 L CB 1.269 43.312 42.059 -0.026 0.000 1.243 3 L HN 0.755 nan 8.230 nan 0.000 0.412 4 I N 5.799 126.344 120.570 -0.042 0.000 2.336 4 I HA 0.342 4.505 4.170 -0.013 0.000 0.292 4 I C -0.150 176.004 176.117 0.062 0.000 0.991 4 I CA -0.435 60.883 61.300 0.030 0.000 1.227 4 I CB 1.728 39.758 38.000 0.051 0.000 1.366 4 I HN 0.477 nan 8.210 nan 0.000 0.466 5 I N 7.090 127.731 120.570 0.119 0.000 2.339 5 I HA 0.250 4.412 4.170 -0.013 0.000 0.290 5 I C -0.359 175.849 176.117 0.152 0.000 0.994 5 I CA -0.801 60.583 61.300 0.139 0.000 1.191 5 I CB 1.572 39.673 38.000 0.169 0.000 1.343 5 I HN 0.170 nan 8.210 nan 0.000 0.458 6 V N 6.285 126.250 119.914 0.086 0.000 2.353 6 V HA 0.750 4.863 4.120 -0.013 0.000 0.264 6 V C 0.626 176.773 176.094 0.088 0.000 1.049 6 V CA -0.017 62.301 62.300 0.031 0.000 0.896 6 V CB 0.216 31.858 31.823 -0.302 0.000 1.025 6 V HN 1.030 nan 8.190 nan 0.000 0.475 7 G N 3.187 112.069 108.800 0.136 0.000 2.490 7 G HA2 0.631 4.584 3.960 -0.013 0.000 0.308 7 G HA3 0.631 4.584 3.960 -0.013 0.000 0.308 7 G C -0.694 174.265 174.900 0.099 0.000 1.286 7 G CA -0.266 44.897 45.100 0.104 0.000 0.825 7 G HN 0.866 nan 8.290 nan 0.000 0.479 8 A N 0.107 122.984 122.820 0.095 0.000 2.520 8 A HA 0.438 4.751 4.320 -0.013 0.000 0.245 8 A C 0.602 178.256 177.584 0.116 0.000 1.072 8 A CA -0.027 52.091 52.037 0.134 0.000 0.761 8 A CB -0.360 18.747 19.000 0.178 0.000 1.004 8 A HN 0.847 nan 8.150 nan 0.000 0.499 9 H N 2.171 121.245 119.070 0.007 0.000 2.852 9 H HA 0.037 4.585 4.556 -0.012 0.000 0.362 9 H C 1.113 176.422 175.328 -0.030 0.000 1.122 9 H CA 0.916 56.949 56.048 -0.025 0.000 1.419 9 H CB 0.829 30.559 29.762 -0.053 0.000 1.401 9 H HN 0.699 nan 8.280 nan 0.000 0.609 10 S N 2.129 117.495 115.700 -0.556 0.000 2.442 10 S HA -0.183 4.280 4.470 -0.013 0.000 0.236 10 S C 2.144 176.626 174.600 -0.196 0.000 1.007 10 S CA 1.212 59.182 58.200 -0.384 0.000 0.965 10 S CB -0.123 62.697 63.200 -0.634 0.000 0.773 10 S HN 0.735 nan 8.310 nan 0.000 0.504 11 S N 0.813 116.508 115.700 -0.009 0.000 2.489 11 S HA 0.072 4.534 4.470 -0.013 0.000 0.228 11 S C 0.636 175.238 174.600 0.005 0.000 0.995 11 S CA -0.161 58.099 58.200 0.101 0.000 0.934 11 S CB -0.499 62.875 63.200 0.290 0.000 0.771 11 S HN 0.183 nan 8.310 nan 0.000 0.522 12 V N 5.085 124.992 119.914 -0.013 0.000 2.446 12 V HA 0.218 4.330 4.120 -0.013 0.000 0.276 12 V C -1.834 174.078 176.094 -0.303 0.000 1.030 12 V CA -1.318 60.852 62.300 -0.217 0.000 1.033 12 V CB 0.288 32.091 31.823 -0.034 0.000 0.993 12 V HN 0.357 nan 8.190 nan 0.000 0.477 13 P HA 0.152 nan 4.420 nan 0.000 0.218 13 P C -0.118 177.023 177.300 -0.264 0.000 1.793 13 P CA 0.118 63.020 63.100 -0.330 0.000 0.941 13 P CB 0.163 31.650 31.700 -0.356 0.000 1.919 14 S N -1.790 113.787 115.700 -0.205 0.000 2.671 14 S HA 0.617 5.080 4.470 -0.013 0.000 0.299 14 S C 1.583 176.123 174.600 -0.100 0.000 1.116 14 S CA -0.162 57.936 58.200 -0.170 0.000 0.912 14 S CB 1.106 64.178 63.200 -0.213 0.000 1.130 14 S HN 0.093 nan 8.310 nan 0.000 0.501 15 G N 0.311 109.047 108.800 -0.106 0.000 2.599 15 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.219 15 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.219 15 G C 1.117 176.068 174.900 0.085 0.000 1.193 15 G CA 1.331 46.419 45.100 -0.019 0.000 0.778 15 G HN 0.823 nan 8.290 nan 0.000 0.589 16 Y N 0.817 121.100 120.300 -0.029 0.000 2.128 16 Y HA -0.136 4.406 4.550 -0.013 0.000 0.284 16 Y C 3.252 179.153 175.900 0.002 0.000 1.154 16 Y CA 0.181 58.251 58.100 -0.050 0.000 1.149 16 Y CB -0.492 37.835 38.460 -0.222 0.000 0.976 16 Y HN 0.294 nan 8.280 nan 0.000 0.505 17 G N 0.449 109.317 108.800 0.114 0.000 2.446 17 G HA2 -0.333 3.619 3.960 -0.013 0.000 0.217 17 G HA3 -0.333 3.619 3.960 -0.013 0.000 0.217 17 G C 1.599 176.491 174.900 -0.012 0.000 1.168 17 G CA 1.129 46.248 45.100 0.032 0.000 0.771 17 G HN 0.321 nan 8.290 nan 0.000 0.551 18 R N 0.237 120.721 120.500 -0.026 0.000 2.083 18 R HA -0.071 4.262 4.340 -0.013 0.000 0.237 18 R C 2.663 178.845 176.300 -0.197 0.000 1.137 18 R CA 2.022 58.078 56.100 -0.074 0.000 0.951 18 R CB -0.583 29.709 30.300 -0.014 0.000 0.851 18 R HN 0.369 nan 8.270 nan 0.000 0.434 19 V N 0.275 120.099 119.914 -0.149 0.000 2.427 19 V HA -0.165 3.948 4.120 -0.013 0.000 0.248 19 V C 2.135 178.083 176.094 -0.243 0.000 1.051 19 V CA 1.473 63.576 62.300 -0.328 0.000 1.048 19 V CB -0.179 31.510 31.823 -0.222 0.000 0.666 19 V HN 0.300 nan 8.190 nan 0.000 0.456 20 M N 0.221 119.815 119.600 -0.010 0.000 2.086 20 M HA -0.123 4.349 4.480 -0.013 0.000 0.261 20 M C 2.447 178.714 176.300 -0.054 0.000 1.067 20 M CA 2.043 57.358 55.300 0.026 0.000 1.116 20 M CB -1.266 31.402 32.600 0.113 0.000 1.348 20 M HN 0.381 nan 8.290 nan 0.000 0.407 21 R N -0.316 120.130 120.500 -0.090 0.000 2.152 21 R HA -0.067 4.265 4.340 -0.013 0.000 0.232 21 R C 2.226 178.409 176.300 -0.196 0.000 1.117 21 R CA 1.325 57.390 56.100 -0.059 0.000 0.981 21 R CB -0.336 29.916 30.300 -0.080 0.000 0.870 21 R HN 0.396 nan 8.270 nan 0.000 0.451 22 A N 0.828 123.370 122.820 -0.464 0.000 1.903 22 A HA -0.039 4.274 4.320 -0.013 0.000 0.213 22 A C 2.026 179.345 177.584 -0.443 0.000 1.185 22 A CA 0.655 52.252 52.037 -0.734 0.000 0.628 22 A CB -0.206 17.631 19.000 -1.938 0.000 0.830 22 A HN 0.305 nan 8.150 nan 0.000 0.446 23 I N -0.804 119.560 120.570 -0.344 0.000 2.585 23 I HA -0.080 4.082 4.170 -0.013 0.000 0.254 23 I C 2.054 178.110 176.117 -0.103 0.000 1.129 23 I CA 0.769 61.976 61.300 -0.154 0.000 1.455 23 I CB 0.055 37.993 38.000 -0.102 0.000 1.111 23 I HN 0.130 nan 8.210 nan 0.000 0.433 24 V N 3.513 123.361 119.914 -0.110 0.000 2.233 24 V HA -0.160 3.953 4.120 -0.013 0.000 0.247 24 V C -0.420 175.564 176.094 -0.185 0.000 1.050 24 V CA 2.595 64.826 62.300 -0.115 0.000 1.010 24 V CB -2.156 29.607 31.823 -0.101 0.000 0.637 24 V HN 0.410 nan 8.190 nan 0.000 0.444 25 P HA -0.108 nan 4.420 nan 0.000 0.225 25 P C 1.548 178.771 177.300 -0.127 0.000 1.156 25 P CA 1.203 64.161 63.100 -0.236 0.000 0.787 25 P CB -0.056 31.493 31.700 -0.250 0.000 0.802 26 R N -0.216 120.223 120.500 -0.102 0.000 2.075 26 R HA 0.045 4.377 4.340 -0.013 0.000 0.232 26 R C 2.438 178.707 176.300 -0.053 0.000 1.126 26 R CA 1.117 57.181 56.100 -0.061 0.000 0.963 26 R CB -0.598 29.683 30.300 -0.032 0.000 0.858 26 R HN 0.212 nan 8.270 nan 0.000 0.435 27 I N -0.115 120.429 120.570 -0.042 0.000 2.617 27 I HA -0.148 4.015 4.170 -0.013 0.000 0.256 27 I C 1.883 177.994 176.117 -0.009 0.000 1.167 27 I CA 0.643 61.937 61.300 -0.009 0.000 1.469 27 I CB -0.091 37.938 38.000 0.049 0.000 1.098 27 I HN 0.052 nan 8.210 nan 0.000 0.436 28 S N 1.424 117.104 115.700 -0.034 0.000 2.400 28 S HA -0.198 4.265 4.470 -0.013 0.000 0.232 28 S C 1.883 176.460 174.600 -0.039 0.000 1.025 28 S CA 1.546 59.726 58.200 -0.034 0.000 0.993 28 S CB -0.227 62.928 63.200 -0.075 0.000 0.808 28 S HN 0.563 nan 8.310 nan 0.000 0.478 29 K N 0.561 120.926 120.400 -0.058 0.000 2.418 29 K HA 0.325 4.638 4.320 -0.013 0.000 0.195 29 K C 1.737 178.276 176.600 -0.100 0.000 1.035 29 K CA 0.801 57.050 56.287 -0.064 0.000 1.003 29 K CB -0.003 32.463 32.500 -0.057 0.000 0.793 29 K HN 0.263 nan 8.250 nan 0.000 0.494 30 A N 1.050 123.777 122.820 -0.155 0.000 1.920 30 A HA 0.146 4.458 4.320 -0.013 0.000 0.209 30 A C 0.440 177.742 177.584 -0.469 0.000 1.229 30 A CA 0.312 52.142 52.037 -0.346 0.000 0.671 30 A CB -0.072 18.666 19.000 -0.437 0.000 0.886 30 A HN 0.253 nan 8.150 nan 0.000 0.461 31 H N -1.262 117.817 119.070 0.015 0.000 2.908 31 H HA 0.406 4.954 4.556 -0.013 0.000 0.350 31 H C -1.066 174.266 175.328 0.006 0.000 1.217 31 H CA -0.900 55.158 56.048 0.017 0.000 1.168 31 H CB 0.790 30.576 29.762 0.041 0.000 1.891 31 H HN 0.400 nan 8.280 nan 0.000 0.566 32 E N 1.801 122.093 120.200 0.154 0.000 2.166 32 E HA 0.300 4.642 4.350 -0.013 0.000 0.279 32 E C -0.707 175.926 176.600 0.054 0.000 1.095 32 E CA -0.451 55.989 56.400 0.066 0.000 0.888 32 E CB 0.453 30.171 29.700 0.030 0.000 1.041 32 E HN 0.323 nan 8.360 nan 0.000 0.414 33 V N 5.585 125.526 119.914 0.045 0.000 2.398 33 V HA 0.575 4.687 4.120 -0.013 0.000 0.286 33 V C -0.686 175.421 176.094 0.021 0.000 1.026 33 V CA -0.738 61.586 62.300 0.039 0.000 0.868 33 V CB 1.176 33.037 31.823 0.064 0.000 0.982 33 V HN 0.665 nan 8.190 nan 0.000 0.443 34 I N 6.426 127.002 120.570 0.009 0.000 2.436 34 I HA 0.745 4.908 4.170 -0.013 0.000 0.289 34 I C -0.968 175.234 176.117 0.141 0.000 1.010 34 I CA -0.263 61.053 61.300 0.025 0.000 1.098 34 I CB 2.084 39.976 38.000 -0.180 0.000 1.266 34 I HN 0.465 nan 8.210 nan 0.000 0.434 35 V N 7.653 127.689 119.914 0.203 0.000 2.370 35 V HA 0.314 4.426 4.120 -0.013 0.000 0.279 35 V C -0.413 175.849 176.094 0.280 0.000 1.029 35 V CA -0.360 62.072 62.300 0.221 0.000 0.870 35 V CB 1.111 33.032 31.823 0.164 0.000 0.984 35 V HN 0.677 nan 8.190 nan 0.000 0.451 36 F N 4.711 124.697 119.950 0.060 0.000 2.515 36 F HA 0.598 5.117 4.527 -0.013 0.000 0.353 36 F C 1.002 176.806 175.800 0.008 0.000 1.213 36 F CA -0.541 57.396 58.000 -0.104 0.000 1.194 36 F CB 0.155 38.974 39.000 -0.301 0.000 1.488 36 F HN 0.538 nan 8.300 nan 0.000 0.619 37 G N 7.623 116.366 108.800 -0.096 0.000 2.333 37 G HA2 0.443 4.396 3.960 -0.013 0.000 0.290 37 G HA3 0.443 4.396 3.960 -0.013 0.000 0.290 37 G C -0.381 174.423 174.900 -0.161 0.000 1.150 37 G CA -0.638 44.462 45.100 -0.002 0.000 0.895 37 G HN 0.790 nan 8.290 nan 0.000 0.444 38 I N -0.256 120.239 120.570 -0.126 0.000 2.577 38 I HA 0.606 4.768 4.170 -0.013 0.000 0.305 38 I C 0.365 176.319 176.117 -0.272 0.000 0.986 38 I CA -1.166 59.932 61.300 -0.336 0.000 1.189 38 I CB 1.207 38.947 38.000 -0.434 0.000 1.355 38 I HN 0.850 nan 8.210 nan 0.000 0.476 39 H N 1.417 120.364 119.070 -0.205 0.000 2.899 39 H HA -0.124 4.425 4.556 -0.013 0.000 0.282 39 H C 0.496 175.805 175.328 -0.032 0.000 1.198 39 H CA 0.271 56.229 56.048 -0.150 0.000 1.140 39 H CB -1.521 28.182 29.762 -0.099 0.000 1.317 39 H HN 0.946 nan 8.280 nan 0.000 0.375 40 A N 0.139 122.897 122.820 -0.104 0.000 2.584 40 A HA 0.115 4.427 4.320 -0.013 0.000 0.239 40 A C 0.839 178.439 177.584 0.028 0.000 1.043 40 A CA 0.717 52.643 52.037 -0.185 0.000 0.756 40 A CB -0.048 18.500 19.000 -0.752 0.000 0.963 40 A HN 0.498 nan 8.150 nan 0.000 0.511 41 F N 1.352 121.251 119.950 -0.084 0.000 2.746 41 F HA 0.395 4.915 4.527 -0.012 0.000 0.297 41 F C 1.568 177.333 175.800 -0.059 0.000 1.113 41 F CA 1.023 58.989 58.000 -0.057 0.000 1.367 41 F CB 0.598 39.582 39.000 -0.026 0.000 1.111 41 F HN 0.890 nan 8.300 nan 0.000 0.590 42 G N -0.606 108.251 108.800 0.096 0.000 2.392 42 G HA2 0.180 4.132 3.960 -0.013 0.000 0.260 42 G HA3 0.180 4.132 3.960 -0.013 0.000 0.260 42 G C -1.249 173.685 174.900 0.057 0.000 1.226 42 G CA -1.089 44.040 45.100 0.048 0.000 0.913 42 G HN -0.296 nan 8.290 nan 0.000 0.483 43 R N 0.537 121.070 120.500 0.055 0.000 2.679 43 R HA 0.364 4.696 4.340 -0.013 0.000 0.268 43 R C 0.790 177.158 176.300 0.112 0.000 1.044 43 R CA 0.102 56.239 56.100 0.061 0.000 1.105 43 R CB 1.093 31.404 30.300 0.020 0.000 0.989 43 R HN 0.537 nan 8.270 nan 0.000 0.447 44 S N 0.621 116.382 115.700 0.101 0.000 2.572 44 S HA 0.017 4.479 4.470 -0.013 0.000 0.279 44 S C 1.187 175.690 174.600 -0.162 0.000 1.341 44 S CA -0.527 57.627 58.200 -0.076 0.000 1.043 44 S CB 0.903 64.067 63.200 -0.061 0.000 0.887 44 S HN 0.381 nan 8.310 nan 0.000 0.516 45 V N 3.741 123.438 119.914 -0.363 0.000 3.471 45 V HA 0.162 4.274 4.120 -0.013 0.000 0.258 45 V C 0.113 176.068 176.094 -0.231 0.000 1.192 45 V CA 0.631 62.745 62.300 -0.310 0.000 1.116 45 V CB -0.696 30.926 31.823 -0.336 0.000 0.792 45 V HN 0.874 nan 8.190 nan 0.000 0.459 46 H N -1.270 117.769 119.070 -0.052 0.000 2.473 46 H HA 0.548 5.096 4.556 -0.012 0.000 0.327 46 H C 1.001 176.322 175.328 -0.012 0.000 1.105 46 H CA 0.064 56.093 56.048 -0.033 0.000 1.280 46 H CB 1.730 31.471 29.762 -0.036 0.000 1.450 46 H HN 0.121 nan 8.280 nan 0.000 0.492 47 A N 2.682 125.572 122.820 0.116 0.000 1.970 47 A HA -0.096 4.217 4.320 -0.013 0.000 0.216 47 A C 1.098 178.723 177.584 0.069 0.000 1.170 47 A CA 1.191 53.269 52.037 0.068 0.000 0.645 47 A CB -0.120 18.908 19.000 0.046 0.000 0.816 47 A HN 0.870 nan 8.150 nan 0.000 0.447 48 N N -1.506 117.237 118.700 0.072 0.000 2.160 48 N HA 0.258 4.991 4.740 -0.013 0.000 0.226 48 N C -0.415 175.122 175.510 0.046 0.000 1.256 48 N CA -0.177 52.903 53.050 0.050 0.000 0.890 48 N CB 1.038 39.542 38.487 0.029 0.000 1.116 48 N HN 0.578 nan 8.380 nan 0.000 0.517 49 I N -1.081 119.527 120.570 0.064 0.000 2.437 49 I HA 0.320 4.482 4.170 -0.013 0.000 0.298 49 I C 0.076 176.256 176.117 0.106 0.000 0.984 49 I CA -0.860 60.471 61.300 0.052 0.000 1.214 49 I CB 1.317 39.298 38.000 -0.031 0.000 1.365 49 I HN -0.061 nan 8.210 nan 0.000 0.469 50 E N 5.555 125.815 120.200 0.100 0.000 2.159 50 E HA 0.061 4.403 4.350 -0.013 0.000 0.272 50 E C -0.779 175.932 176.600 0.185 0.000 1.138 50 E CA 0.001 56.486 56.400 0.143 0.000 0.915 50 E CB 0.398 30.179 29.700 0.136 0.000 1.028 50 E HN 0.747 nan 8.360 nan 0.000 0.423 51 E N 5.443 125.761 120.200 0.196 0.000 2.145 51 E HA 0.152 4.494 4.350 -0.013 0.000 0.262 51 E C -1.472 175.272 176.600 0.240 0.000 0.883 51 E CA -0.779 55.740 56.400 0.197 0.000 0.748 51 E CB 0.642 30.399 29.700 0.095 0.000 1.140 51 E HN 0.440 nan 8.360 nan 0.000 0.417 52 F N 5.388 125.398 119.950 0.100 0.000 2.445 52 F HA 0.132 4.651 4.527 -0.013 0.000 0.359 52 F C 0.007 175.732 175.800 -0.126 0.000 1.101 52 F CA -0.798 57.212 58.000 0.015 0.000 1.177 52 F CB 0.720 39.700 39.000 -0.032 0.000 1.110 52 F HN 0.397 nan 8.300 nan 0.000 0.522 53 D N 6.077 126.118 120.400 -0.597 0.000 2.441 53 D HA 0.190 4.823 4.640 -0.013 0.000 0.221 53 D C 0.597 176.361 176.300 -0.893 0.000 1.156 53 D CA -0.127 53.509 54.000 -0.606 0.000 0.896 53 D CB 1.512 41.981 40.800 -0.551 0.000 1.028 53 D HN 0.680 nan 8.370 nan 0.000 0.509 54 A N 3.622 125.970 122.820 -0.786 0.000 1.969 54 A HA -0.231 4.081 4.320 -0.013 0.000 0.218 54 A C 2.111 179.338 177.584 -0.595 0.000 1.169 54 A CA 1.337 52.961 52.037 -0.689 0.000 0.635 54 A CB -0.483 18.007 19.000 -0.849 0.000 0.810 54 A HN 0.713 nan 8.150 nan 0.000 0.445 55 Q N -0.647 118.833 119.800 -0.534 0.000 2.020 55 Q HA -0.185 4.147 4.340 -0.013 0.000 0.202 55 Q C 2.248 177.897 176.000 -0.585 0.000 0.982 55 Q CA 2.412 57.907 55.803 -0.514 0.000 0.838 55 Q CB -0.354 28.165 28.738 -0.365 0.000 0.899 55 Q HN 0.679 nan 8.270 nan 0.000 0.423 56 T N -1.102 113.202 114.554 -0.416 0.000 2.915 56 T HA -0.010 4.333 4.350 -0.013 0.000 0.269 56 T C 1.725 176.216 174.700 -0.348 0.000 1.071 56 T CA 1.177 63.129 62.100 -0.247 0.000 1.132 56 T CB -0.264 68.506 68.868 -0.162 0.000 0.878 56 T HN 0.387 nan 8.240 nan 0.000 0.479 57 A N 1.619 124.114 122.820 -0.542 0.000 1.940 57 A HA -0.105 4.207 4.320 -0.013 0.000 0.219 57 A C 2.283 179.440 177.584 -0.711 0.000 1.176 57 A CA 1.990 53.693 52.037 -0.557 0.000 0.631 57 A CB -0.874 17.762 19.000 -0.606 0.000 0.814 57 A HN 0.840 nan 8.150 nan 0.000 0.446 58 E N -0.710 118.910 120.200 -0.967 0.000 2.106 58 E HA -0.262 4.081 4.350 -0.013 0.000 0.192 58 E C 1.672 178.055 176.600 -0.362 0.000 0.984 58 E CA 1.414 57.371 56.400 -0.737 0.000 0.806 58 E CB -0.394 28.959 29.700 -0.579 0.000 0.750 58 E HN 0.833 nan 8.360 nan 0.000 0.458 59 H N -0.267 118.665 119.070 -0.231 0.000 2.357 59 H HA -0.055 4.494 4.556 -0.013 0.000 0.301 59 H C 2.280 177.539 175.328 -0.114 0.000 1.082 59 H CA 1.265 57.227 56.048 -0.144 0.000 1.342 59 H CB 0.217 29.891 29.762 -0.147 0.000 1.389 59 H HN 0.013 nan 8.280 nan 0.000 0.511 60 V N 0.708 120.605 119.914 -0.028 0.000 2.392 60 V HA -0.273 3.840 4.120 -0.013 0.000 0.249 60 V C 2.224 178.315 176.094 -0.006 0.000 1.059 60 V CA 2.001 64.283 62.300 -0.029 0.000 1.051 60 V CB -0.342 31.447 31.823 -0.057 0.000 0.658 60 V HN 0.302 nan 8.190 nan 0.000 0.455 61 R N -0.193 120.295 120.500 -0.019 0.000 2.313 61 R HA 0.163 4.495 4.340 -0.013 0.000 0.199 61 R C 1.504 177.834 176.300 0.049 0.000 0.958 61 R CA 0.831 56.954 56.100 0.039 0.000 1.047 61 R CB -0.003 30.353 30.300 0.094 0.000 0.955 61 R HN 0.521 nan 8.270 nan 0.000 0.481 62 G N 0.409 109.232 108.800 0.038 0.000 2.143 62 G HA2 -0.268 3.685 3.960 -0.013 0.000 0.248 62 G HA3 -0.268 3.685 3.960 -0.013 0.000 0.248 62 G C -0.156 174.783 174.900 0.065 0.000 0.991 62 G CA 0.405 45.536 45.100 0.053 0.000 0.689 62 G HN 0.225 nan 8.290 nan 0.000 0.522 63 L N 0.510 121.772 121.223 0.064 0.000 2.375 63 L HA 0.542 4.874 4.340 -0.013 0.000 0.268 63 L C 0.302 177.213 176.870 0.069 0.000 1.058 63 L CA -0.986 53.903 54.840 0.082 0.000 0.803 63 L CB 1.136 43.271 42.059 0.128 0.000 1.212 63 L HN 0.356 nan 8.230 nan 0.000 0.451 64 N N 0.896 119.648 118.700 0.087 0.000 2.576 64 N HA 0.241 4.973 4.740 -0.013 0.000 0.269 64 N C -1.037 174.543 175.510 0.116 0.000 1.058 64 N CA -0.545 52.556 53.050 0.086 0.000 0.860 64 N CB 1.762 40.307 38.487 0.096 0.000 1.249 64 N HN 0.663 nan 8.380 nan 0.000 0.525 65 E N 1.156 121.431 120.200 0.124 0.000 3.157 65 E HA 0.076 4.419 4.350 -0.013 0.000 0.203 65 E C -0.434 176.320 176.600 0.255 0.000 0.982 65 E CA -0.229 56.298 56.400 0.212 0.000 1.217 65 E CB 0.366 30.212 29.700 0.244 0.000 1.123 65 E HN 0.495 nan 8.360 nan 0.000 0.457 66 Q N -0.844 119.066 119.800 0.182 0.000 2.480 66 Q HA -0.282 4.050 4.340 -0.013 0.000 0.265 66 Q C 0.834 176.852 176.000 0.030 0.000 1.072 66 Q CA 0.561 56.465 55.803 0.168 0.000 1.018 66 Q CB -1.781 27.166 28.738 0.348 0.000 1.433 66 Q HN 0.707 nan 8.270 nan 0.000 0.513 67 G N -1.545 107.211 108.800 -0.074 0.000 2.162 67 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.260 67 G HA3 -0.340 3.612 3.960 -0.013 0.000 0.260 67 G C 0.267 174.893 174.900 -0.458 0.000 0.976 67 G CA 0.490 45.449 45.100 -0.234 0.000 0.655 67 G HN 0.427 nan 8.290 nan 0.000 0.533 68 F N -1.724 118.070 119.950 -0.259 0.000 2.416 68 F HA 0.285 4.804 4.527 -0.013 0.000 0.296 68 F C 1.628 177.354 175.800 -0.124 0.000 1.099 68 F CA 0.743 58.498 58.000 -0.408 0.000 1.427 68 F CB -0.019 38.351 39.000 -1.049 0.000 1.079 68 F HN 0.267 nan 8.300 nan 0.000 0.536 69 Y N 0.182 120.453 120.300 -0.049 0.000 3.168 69 Y HA -0.376 4.167 4.550 -0.013 0.000 0.207 69 Y C 0.675 176.750 175.900 0.292 0.000 1.280 69 Y CA -0.508 57.673 58.100 0.135 0.000 1.235 69 Y CB -2.342 36.219 38.460 0.168 0.000 1.370 69 Y HN 0.311 nan 8.280 nan 0.000 0.537 70 Y N -1.098 119.366 120.300 0.274 0.000 2.181 70 Y HA -0.340 4.202 4.550 -0.013 0.000 0.284 70 Y C 2.395 178.283 175.900 -0.021 0.000 1.179 70 Y CA 1.584 59.736 58.100 0.087 0.000 1.179 70 Y CB -0.379 38.050 38.460 -0.050 0.000 0.973 70 Y HN 0.348 nan 8.280 nan 0.000 0.519 71 S N -0.651 115.106 115.700 0.096 0.000 2.481 71 S HA -0.077 4.386 4.470 -0.013 0.000 0.231 71 S C 2.111 176.549 174.600 -0.270 0.000 0.996 71 S CA 0.902 59.091 58.200 -0.018 0.000 0.942 71 S CB -0.314 62.950 63.200 0.106 0.000 0.768 71 S HN 0.651 nan 8.310 nan 0.000 0.520 72 G N 0.760 109.068 108.800 -0.819 0.000 2.796 72 G HA2 0.083 4.035 3.960 -0.013 0.000 0.210 72 G HA3 0.083 4.035 3.960 -0.013 0.000 0.210 72 G C 1.198 175.886 174.900 -0.354 0.000 1.146 72 G CA -0.098 44.438 45.100 -0.938 0.000 0.779 72 G HN 0.377 nan 8.290 nan 0.000 0.535 73 L N 1.158 122.165 121.223 -0.360 0.000 2.017 73 L HA 0.038 4.370 4.340 -0.013 0.000 0.208 73 L C 2.854 179.620 176.870 -0.173 0.000 1.073 73 L CA 2.272 56.836 54.840 -0.461 0.000 0.745 73 L CB -0.709 41.071 42.059 -0.464 0.000 0.894 73 L HN 0.205 nan 8.230 nan 0.000 0.432 74 S N -0.865 114.781 115.700 -0.090 0.000 2.359 74 S HA -0.298 4.165 4.470 -0.013 0.000 0.224 74 S C 2.097 176.688 174.600 -0.016 0.000 1.035 74 S CA 1.778 59.959 58.200 -0.032 0.000 1.018 74 S CB -0.445 62.748 63.200 -0.012 0.000 0.876 74 S HN 0.652 nan 8.310 nan 0.000 0.448 75 E N -0.931 119.263 120.200 -0.010 0.000 2.072 75 E HA -0.169 4.174 4.350 -0.013 0.000 0.191 75 E C 1.904 178.508 176.600 0.006 0.000 0.985 75 E CA 1.168 57.569 56.400 0.002 0.000 0.801 75 E CB -0.355 29.360 29.700 0.024 0.000 0.750 75 E HN 0.632 nan 8.360 nan 0.000 0.452 76 F N 1.266 121.135 119.950 -0.136 0.000 2.126 76 F HA -0.187 4.332 4.527 -0.013 0.000 0.299 76 F C 1.985 177.742 175.800 -0.071 0.000 1.096 76 F CA 1.564 59.486 58.000 -0.130 0.000 1.255 76 F CB -0.114 38.785 39.000 -0.168 0.000 0.997 76 F HN 0.018 nan 8.300 nan 0.000 0.479 77 I N -0.237 120.324 120.570 -0.015 0.000 2.233 77 I HA -0.263 3.899 4.170 -0.013 0.000 0.243 77 I C 2.033 178.064 176.117 -0.143 0.000 1.093 77 I CA 1.337 62.589 61.300 -0.081 0.000 1.380 77 I CB -0.570 37.427 38.000 -0.005 0.000 1.067 77 I HN 0.003 nan 8.210 nan 0.000 0.413 78 D N 0.352 120.700 120.400 -0.087 0.000 2.182 78 D HA -0.143 4.489 4.640 -0.013 0.000 0.201 78 D C 2.255 178.456 176.300 -0.165 0.000 0.986 78 D CA 1.144 55.094 54.000 -0.082 0.000 0.847 78 D CB 0.034 40.812 40.800 -0.037 0.000 0.942 78 D HN 0.150 nan 8.370 nan 0.000 0.467 79 V N -0.436 119.341 119.914 -0.228 0.000 2.331 79 V HA -0.140 3.972 4.120 -0.013 0.000 0.242 79 V C 1.905 177.768 176.094 -0.386 0.000 1.034 79 V CA 1.297 63.414 62.300 -0.306 0.000 1.027 79 V CB -0.374 31.228 31.823 -0.369 0.000 0.667 79 V HN 0.201 nan 8.190 nan 0.000 0.457 80 H N 0.312 119.145 119.070 -0.395 0.000 2.462 80 H HA 0.053 4.601 4.556 -0.012 0.000 0.292 80 H C 0.572 175.673 175.328 -0.379 0.000 1.049 80 H CA 0.425 56.236 56.048 -0.395 0.000 1.334 80 H CB 0.057 29.507 29.762 -0.519 0.000 1.404 80 H HN 0.294 nan 8.280 nan 0.000 0.544 81 K N 0.498 120.645 120.400 -0.422 0.000 3.653 81 K HA -0.124 4.188 4.320 -0.013 0.000 0.275 81 K C -2.789 173.500 176.600 -0.517 0.000 0.962 81 K CA 0.149 55.903 56.287 -0.889 0.000 0.773 81 K CB -1.092 31.047 32.500 -0.603 0.000 1.463 81 K HN 0.411 nan 8.250 nan 0.000 0.450 82 P HA 0.042 nan 4.420 nan 0.000 0.274 82 P C 0.151 177.488 177.300 0.061 0.000 1.237 82 P CA -0.168 62.880 63.100 -0.087 0.000 0.793 82 P CB 0.704 32.355 31.700 -0.083 0.000 0.977 83 D N 0.535 120.916 120.400 -0.032 0.000 2.149 83 D HA 0.046 4.679 4.640 -0.013 0.000 0.201 83 D C 0.777 177.006 176.300 -0.119 0.000 0.972 83 D CA 1.481 55.447 54.000 -0.058 0.000 0.835 83 D CB 0.296 41.021 40.800 -0.126 0.000 0.966 83 D HN 0.370 nan 8.370 nan 0.000 0.476 84 I N 0.470 120.930 120.570 -0.185 0.000 2.686 84 I HA 0.181 4.343 4.170 -0.013 0.000 0.295 84 I C -0.935 175.060 176.117 -0.202 0.000 1.114 84 I CA -0.808 60.330 61.300 -0.270 0.000 1.038 84 I CB 3.345 41.009 38.000 -0.559 0.000 1.238 84 I HN -0.403 nan 8.210 nan 0.000 0.420 85 V N 6.043 125.863 119.914 -0.157 0.000 2.350 85 V HA 0.380 4.492 4.120 -0.013 0.000 0.285 85 V C -0.104 175.943 176.094 -0.077 0.000 1.014 85 V CA -0.462 61.780 62.300 -0.095 0.000 0.831 85 V CB 1.546 33.334 31.823 -0.058 0.000 1.000 85 V HN 0.684 nan 8.190 nan 0.000 0.433 86 M N 6.799 126.384 119.600 -0.026 0.000 2.113 86 M HA 0.590 5.062 4.480 -0.013 0.000 0.352 86 M C -1.244 175.117 176.300 0.102 0.000 1.170 86 M CA -0.250 55.100 55.300 0.084 0.000 1.053 86 M CB 0.752 33.480 32.600 0.214 0.000 1.601 86 M HN 0.523 nan 8.290 nan 0.000 0.459 87 I N 6.018 126.656 120.570 0.112 0.000 2.330 87 I HA 0.243 4.405 4.170 -0.013 0.000 0.289 87 I C -1.315 174.940 176.117 0.231 0.000 1.001 87 I CA -0.629 60.730 61.300 0.098 0.000 1.193 87 I CB 1.112 39.128 38.000 0.026 0.000 1.345 87 I HN 0.675 nan 8.210 nan 0.000 0.461 88 Y N 7.724 128.055 120.300 0.051 0.000 2.447 88 Y HA 0.534 5.077 4.550 -0.011 0.000 0.325 88 Y C -0.686 175.104 175.900 -0.182 0.000 0.976 88 Y CA -0.325 57.767 58.100 -0.012 0.000 1.280 88 Y CB 0.868 39.368 38.460 0.067 0.000 1.104 88 Y HN 0.767 nan 8.280 nan 0.000 0.486 89 N N 2.202 120.793 118.700 -0.182 0.000 3.427 89 N HA 0.099 4.832 4.740 -0.013 0.000 0.313 89 N C -1.967 173.499 175.510 -0.072 0.000 1.491 89 N CA -0.616 52.259 53.050 -0.292 0.000 0.870 89 N CB 0.861 39.367 38.487 0.031 0.000 1.763 89 N HN 0.685 nan 8.380 nan 0.000 0.502 90 D N -0.665 119.769 120.400 0.056 0.000 2.383 90 D HA 0.312 4.945 4.640 -0.013 0.000 0.248 90 D C -2.039 174.263 176.300 0.004 0.000 1.170 90 D CA -1.201 52.836 54.000 0.062 0.000 0.977 90 D CB 0.386 41.252 40.800 0.110 0.000 1.120 90 D HN 0.212 nan 8.370 nan 0.000 0.481 91 P HA -0.040 nan 4.420 nan 0.000 0.218 91 P C 1.319 178.528 177.300 -0.152 0.000 1.149 91 P CA 0.918 63.939 63.100 -0.131 0.000 0.817 91 P CB 0.102 31.745 31.700 -0.095 0.000 0.785 92 I N -1.254 119.267 120.570 -0.080 0.000 2.163 92 I HA -0.197 3.965 4.170 -0.013 0.000 0.240 92 I C 2.164 178.200 176.117 -0.135 0.000 1.081 92 I CA 1.364 62.611 61.300 -0.089 0.000 1.353 92 I CB -0.684 37.284 38.000 -0.054 0.000 1.054 92 I HN -0.177 nan 8.210 nan 0.000 0.407 93 V N 1.294 121.144 119.914 -0.107 0.000 2.295 93 V HA -0.296 3.816 4.120 -0.013 0.000 0.246 93 V C 2.333 178.404 176.094 -0.039 0.000 1.049 93 V CA 1.911 64.127 62.300 -0.140 0.000 1.024 93 V CB -0.432 31.386 31.823 -0.008 0.000 0.648 93 V HN 0.317 nan 8.190 nan 0.000 0.447 94 I N 0.695 121.276 120.570 0.018 0.000 2.151 94 I HA -0.249 3.914 4.170 -0.013 0.000 0.243 94 I C 2.638 178.695 176.117 -0.100 0.000 1.080 94 I CA 1.897 63.206 61.300 0.015 0.000 1.339 94 I CB -1.057 36.880 38.000 -0.105 0.000 1.039 94 I HN 0.423 nan 8.210 nan 0.000 0.409 95 G N 0.971 109.638 108.800 -0.222 0.000 2.476 95 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.218 95 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.218 95 G C 1.430 176.336 174.900 0.009 0.000 1.164 95 G CA 1.127 46.134 45.100 -0.156 0.000 0.768 95 G HN 0.328 nan 8.290 nan 0.000 0.560 96 N N 0.009 118.586 118.700 -0.205 0.000 2.104 96 N HA -0.104 4.629 4.740 -0.013 0.000 0.190 96 N C 1.926 177.216 175.510 -0.367 0.000 1.024 96 N CA 1.109 53.857 53.050 -0.503 0.000 0.853 96 N CB -0.545 37.241 38.487 -1.169 0.000 1.008 96 N HN 0.570 nan 8.380 nan 0.000 0.424 97 Y N 1.092 121.353 120.300 -0.065 0.000 2.200 97 Y HA -0.013 4.529 4.550 -0.013 0.000 0.290 97 Y C 2.301 178.181 175.900 -0.032 0.000 1.137 97 Y CA 0.447 58.569 58.100 0.037 0.000 1.163 97 Y CB -0.163 38.339 38.460 0.070 0.000 0.988 97 Y HN -0.024 nan 8.280 nan 0.000 0.518 98 L N -0.922 120.355 121.223 0.090 0.000 2.131 98 L HA -0.223 4.109 4.340 -0.013 0.000 0.210 98 L C 2.249 179.163 176.870 0.073 0.000 1.092 98 L CA 0.560 55.395 54.840 -0.007 0.000 0.759 98 L CB -0.428 41.537 42.059 -0.157 0.000 0.903 98 L HN 0.282 nan 8.230 nan 0.000 0.435 99 L N 0.106 121.382 121.223 0.087 0.000 2.072 99 L HA -0.027 4.306 4.340 -0.013 0.000 0.205 99 L C 2.632 179.507 176.870 0.007 0.000 1.079 99 L CA 1.909 56.767 54.840 0.030 0.000 0.752 99 L CB -0.791 41.248 42.059 -0.032 0.000 0.906 99 L HN 0.109 nan 8.230 nan 0.000 0.436 100 A N 0.291 123.111 122.820 0.002 0.000 1.940 100 A HA -0.203 4.109 4.320 -0.013 0.000 0.219 100 A C 2.109 179.717 177.584 0.039 0.000 1.176 100 A CA 2.021 54.075 52.037 0.028 0.000 0.631 100 A CB -0.749 18.307 19.000 0.093 0.000 0.814 100 A HN 0.663 nan 8.150 nan 0.000 0.446 101 M N -1.260 118.371 119.600 0.050 0.000 2.505 101 M HA 0.288 4.761 4.480 -0.013 0.000 0.230 101 M C 1.408 177.739 176.300 0.051 0.000 1.153 101 M CA 0.732 56.054 55.300 0.037 0.000 0.997 101 M CB -0.375 32.239 32.600 0.024 0.000 1.606 101 M HN 0.130 nan 8.290 nan 0.000 0.481 102 G N 2.055 110.888 108.800 0.055 0.000 2.448 102 G HA2 -0.140 3.813 3.960 -0.013 0.000 0.219 102 G HA3 -0.140 3.813 3.960 -0.013 0.000 0.219 102 G C 1.072 175.993 174.900 0.035 0.000 1.127 102 G CA 0.448 45.584 45.100 0.061 0.000 0.766 102 G HN 0.431 nan 8.290 nan 0.000 0.552 103 K N -0.357 120.057 120.400 0.023 0.000 2.576 103 K HA 0.293 4.605 4.320 -0.013 0.000 0.209 103 K C -0.289 176.321 176.600 0.016 0.000 1.049 103 K CA -0.434 55.861 56.287 0.014 0.000 1.140 103 K CB 0.274 32.778 32.500 0.008 0.000 0.871 103 K HN 0.154 nan 8.250 nan 0.000 0.479 104 C N 0.122 119.436 119.300 0.023 0.000 2.514 104 C HA 0.213 4.665 4.460 -0.013 0.000 0.392 104 C C 1.851 176.859 174.990 0.031 0.000 1.294 104 C CA -0.191 58.843 59.018 0.027 0.000 1.957 104 C CB 0.075 27.835 27.740 0.034 0.000 2.541 104 C HN 0.627 nan 8.230 nan 0.000 0.569 105 S N 1.667 117.389 115.700 0.037 0.000 2.406 105 S HA -0.071 4.391 4.470 -0.013 0.000 0.228 105 S C 0.488 175.125 174.600 0.061 0.000 1.020 105 S CA 0.812 59.034 58.200 0.037 0.000 0.965 105 S CB -0.400 62.818 63.200 0.030 0.000 0.798 105 S HN 0.904 nan 8.310 nan 0.000 0.488 106 H N 2.052 121.105 119.070 -0.027 0.000 2.646 106 H HA 0.317 4.866 4.556 -0.013 0.000 0.325 106 H C 0.138 175.451 175.328 -0.025 0.000 1.075 106 H CA -0.171 55.858 56.048 -0.032 0.000 1.421 106 H CB 0.378 30.114 29.762 -0.043 0.000 1.461 106 H HN -0.045 nan 8.280 nan 0.000 0.525 107 R N 4.315 124.531 120.500 -0.473 0.000 2.272 107 R HA 0.137 4.469 4.340 -0.013 0.000 0.334 107 R C -0.486 175.488 176.300 -0.543 0.000 1.117 107 R CA -0.066 55.811 56.100 -0.373 0.000 0.966 107 R CB 0.350 30.509 30.300 -0.236 0.000 1.049 107 R HN 0.594 nan 8.270 nan 0.000 0.477 108 T N 2.361 116.739 114.554 -0.294 0.000 2.885 108 T HA 0.318 4.661 4.350 -0.013 0.000 0.285 108 T C -0.621 174.024 174.700 -0.092 0.000 1.019 108 T CA -0.829 61.166 62.100 -0.175 0.000 1.010 108 T CB 1.042 69.929 68.868 0.032 0.000 1.022 108 T HN 0.332 nan 8.240 nan 0.000 0.466 109 K N 3.469 123.813 120.400 -0.094 0.000 2.297 109 K HA 0.490 4.802 4.320 -0.013 0.000 0.286 109 K C -0.450 176.099 176.600 -0.086 0.000 1.053 109 K CA -0.096 56.140 56.287 -0.085 0.000 0.940 109 K CB 0.661 33.092 32.500 -0.114 0.000 1.019 109 K HN 0.469 nan 8.250 nan 0.000 0.475 110 I N 3.013 123.559 120.570 -0.040 0.000 2.377 110 I HA 0.246 4.409 4.170 -0.013 0.000 0.293 110 I C -0.591 175.523 176.117 -0.004 0.000 0.987 110 I CA -1.174 60.109 61.300 -0.029 0.000 1.185 110 I CB 1.702 39.701 38.000 -0.002 0.000 1.341 110 I HN 0.196 nan 8.210 nan 0.000 0.455 111 V N 7.075 126.989 119.914 0.001 0.000 2.417 111 V HA 0.415 4.527 4.120 -0.013 0.000 0.291 111 V C 0.055 176.246 176.094 0.161 0.000 1.024 111 V CA -0.625 61.741 62.300 0.110 0.000 0.861 111 V CB 1.795 33.718 31.823 0.166 0.000 0.985 111 V HN 0.468 nan 8.190 nan 0.000 0.436 112 L N 4.667 126.011 121.223 0.201 0.000 2.312 112 L HA 0.467 4.800 4.340 -0.013 0.000 0.281 112 L C -0.935 176.141 176.870 0.342 0.000 1.070 112 L CA -0.647 54.323 54.840 0.217 0.000 0.805 112 L CB 0.900 43.050 42.059 0.150 0.000 1.174 112 L HN 0.582 nan 8.230 nan 0.000 0.434 113 Y N 3.640 124.047 120.300 0.179 0.000 2.555 113 Y HA 0.433 4.976 4.550 -0.013 0.000 0.326 113 Y C -0.575 175.461 175.900 0.226 0.000 0.984 113 Y CA -1.481 56.723 58.100 0.174 0.000 1.298 113 Y CB 0.864 39.369 38.460 0.076 0.000 1.094 113 Y HN 0.213 nan 8.280 nan 0.000 0.500 114 V N 4.259 124.340 119.914 0.278 0.000 2.432 114 V HA 0.194 4.306 4.120 -0.013 0.000 0.275 114 V C -0.016 176.093 176.094 0.024 0.000 1.043 114 V CA -0.870 61.517 62.300 0.145 0.000 0.925 114 V CB 1.421 33.398 31.823 0.255 0.000 0.985 114 V HN 0.592 nan 8.190 nan 0.000 0.466 115 D N 4.925 125.320 120.400 -0.009 0.000 2.393 115 D HA 0.377 5.010 4.640 -0.013 0.000 0.232 115 D C -0.489 175.752 176.300 -0.100 0.000 1.192 115 D CA 0.092 54.085 54.000 -0.011 0.000 0.882 115 D CB 0.252 41.132 40.800 0.134 0.000 1.038 115 D HN 0.491 nan 8.370 nan 0.000 0.499 116 L N 3.722 124.729 121.223 -0.359 0.000 2.317 116 L HA 0.426 4.758 4.340 -0.013 0.000 0.281 116 L C 0.765 177.147 176.870 -0.813 0.000 1.024 116 L CA -0.767 53.686 54.840 -0.645 0.000 0.810 116 L CB 2.115 43.550 42.059 -1.040 0.000 1.240 116 L HN 0.227 nan 8.230 nan 0.000 0.427 117 V N 0.373 120.031 119.914 -0.427 0.000 3.480 117 V HA 0.195 4.307 4.120 -0.013 0.000 0.263 117 V C 0.206 176.399 176.094 0.165 0.000 1.442 117 V CA 0.498 62.757 62.300 -0.068 0.000 1.053 117 V CB 1.400 33.241 31.823 0.030 0.000 0.846 117 V HN 0.798 nan 8.190 nan 0.000 0.440 118 S N 0.267 116.044 115.700 0.129 0.000 2.548 118 S HA 0.555 5.018 4.470 -0.013 0.000 0.286 118 S C -0.749 174.123 174.600 0.453 0.000 1.098 118 S CA -0.750 57.656 58.200 0.343 0.000 0.930 118 S CB 2.275 65.626 63.200 0.252 0.000 1.070 118 S HN 0.227 nan 8.310 nan 0.000 0.480 119 K N 1.287 122.011 120.400 0.539 0.000 2.230 119 K HA 0.213 4.526 4.320 -0.013 0.000 0.253 119 K C -0.235 176.601 176.600 0.394 0.000 1.008 119 K CA -0.260 56.302 56.287 0.458 0.000 0.910 119 K CB 0.030 32.717 32.500 0.312 0.000 0.994 119 K HN 0.592 nan 8.250 nan 0.000 0.495 120 N N 0.576 119.535 118.700 0.431 0.000 2.725 120 N HA -0.193 4.539 4.740 -0.013 0.000 0.251 120 N C -0.199 175.553 175.510 0.403 0.000 1.031 120 N CA 0.843 54.163 53.050 0.449 0.000 0.720 120 N CB -1.722 36.948 38.487 0.305 0.000 0.930 120 N HN 0.592 nan 8.380 nan 0.000 0.543 121 I N -2.617 118.187 120.570 0.390 0.000 3.045 121 I HA 0.059 4.221 4.170 -0.013 0.000 0.288 121 I C 1.023 177.284 176.117 0.241 0.000 1.238 121 I CA -0.410 61.035 61.300 0.242 0.000 1.396 121 I CB 0.562 38.649 38.000 0.144 0.000 1.355 121 I HN 0.063 nan 8.210 nan 0.000 0.601 122 R N 2.658 123.214 120.500 0.093 0.000 2.566 122 R HA -0.062 4.271 4.340 -0.013 0.000 0.273 122 R C 0.939 177.054 176.300 -0.307 0.000 0.981 122 R CA 0.288 56.359 56.100 -0.048 0.000 1.091 122 R CB 0.424 30.703 30.300 -0.035 0.000 0.924 122 R HN 0.703 nan 8.270 nan 0.000 0.411 123 E N 1.608 121.410 120.200 -0.663 0.000 2.204 123 E HA -0.203 4.139 4.350 -0.013 0.000 0.194 123 E C 1.067 177.237 176.600 -0.717 0.000 0.989 123 E CA 1.297 56.816 56.400 -1.468 0.000 0.824 123 E CB -0.109 28.939 29.700 -1.087 0.000 0.756 123 E HN 0.625 nan 8.360 nan 0.000 0.477 124 N N 1.125 119.651 118.700 -0.289 0.000 2.571 124 N HA -0.094 4.639 4.740 -0.013 0.000 0.189 124 N C 0.993 176.618 175.510 0.192 0.000 1.154 124 N CA 0.632 53.673 53.050 -0.015 0.000 0.907 124 N CB 0.107 38.587 38.487 -0.011 0.000 0.977 124 N HN 0.284 nan 8.380 nan 0.000 0.449 125 L N -1.933 119.331 121.223 0.069 0.000 2.693 125 L HA 0.287 4.620 4.340 -0.013 0.000 0.235 125 L C 1.246 178.078 176.870 -0.063 0.000 1.127 125 L CA -0.417 54.423 54.840 0.000 0.000 0.914 125 L CB -0.096 41.948 42.059 -0.025 0.000 1.193 125 L HN 0.001 nan 8.230 nan 0.000 0.502 126 W N 1.193 122.453 121.300 -0.067 0.000 2.465 126 W HA -0.106 4.547 4.660 -0.011 0.000 0.268 126 W C 2.326 178.905 176.519 0.101 0.000 1.242 126 W CA -0.094 57.282 57.345 0.052 0.000 1.248 126 W CB -0.857 28.678 29.460 0.124 0.000 1.118 126 W HN 0.439 nan 8.180 nan 0.000 0.587 127 W N 1.918 123.386 121.300 0.279 0.000 2.364 127 W HA -0.178 4.475 4.660 -0.012 0.000 0.281 127 W C 1.707 178.310 176.519 0.139 0.000 1.219 127 W CA 1.461 58.922 57.345 0.193 0.000 1.220 127 W CB -1.715 27.817 29.460 0.121 0.000 1.127 127 W HN 0.095 nan 8.180 nan 0.000 0.556 128 I N -1.473 118.644 120.570 -0.754 0.000 2.264 128 I HA -0.201 3.962 4.170 -0.013 0.000 0.248 128 I C 2.213 178.110 176.117 -0.366 0.000 1.111 128 I CA 1.700 62.520 61.300 -0.801 0.000 1.382 128 I CB -1.296 35.990 38.000 -1.190 0.000 1.060 128 I HN -0.239 nan 8.210 nan 0.000 0.418 129 F N 1.932 121.876 119.950 -0.011 0.000 2.451 129 F HA -0.060 4.460 4.527 -0.012 0.000 0.299 129 F C 2.306 178.181 175.800 0.125 0.000 1.101 129 F CA 0.908 58.953 58.000 0.075 0.000 1.436 129 F CB -0.199 38.856 39.000 0.093 0.000 1.074 129 F HN 0.303 nan 8.300 nan 0.000 0.553 130 S N -2.332 113.550 115.700 0.303 0.000 2.730 130 S HA 0.105 4.567 4.470 -0.013 0.000 0.244 130 S C 0.036 174.783 174.600 0.244 0.000 1.022 130 S CA -0.558 57.795 58.200 0.255 0.000 1.014 130 S CB -1.064 62.280 63.200 0.240 0.000 0.963 130 S HN 0.366 nan 8.310 nan 0.000 0.540 131 H N 3.315 122.492 119.070 0.178 0.000 3.034 131 H HA 0.194 4.742 4.556 -0.013 0.000 0.324 131 H C -1.677 173.724 175.328 0.121 0.000 1.015 131 H CA -0.413 55.746 56.048 0.186 0.000 1.429 131 H CB 0.777 30.653 29.762 0.190 0.000 1.429 131 H HN 0.034 nan 8.280 nan 0.000 0.585 132 P HA -0.179 nan 4.420 nan 0.000 0.217 132 P C 0.526 177.850 177.300 0.040 0.000 1.148 132 P CA 1.801 64.856 63.100 -0.076 0.000 0.828 132 P CB 0.220 31.820 31.700 -0.165 0.000 0.783 133 K N -1.129 119.382 120.400 0.184 0.000 2.365 133 K HA 0.075 4.387 4.320 -0.013 0.000 0.197 133 K C 0.372 177.071 176.600 0.166 0.000 1.042 133 K CA 0.256 56.666 56.287 0.206 0.000 0.987 133 K CB -0.067 32.606 32.500 0.288 0.000 0.779 133 K HN 0.015 nan 8.250 nan 0.000 0.484 134 V N 1.869 121.912 119.914 0.214 0.000 2.488 134 V HA -0.012 4.101 4.120 -0.013 0.000 0.277 134 V C 0.983 177.142 176.094 0.109 0.000 1.046 134 V CA 0.153 62.536 62.300 0.138 0.000 0.986 134 V CB 1.549 33.463 31.823 0.151 0.000 0.989 134 V HN -0.042 nan 8.190 nan 0.000 0.475 135 V N 3.672 123.630 119.914 0.074 0.000 3.612 135 V HA 0.488 4.601 4.120 -0.013 0.000 0.268 135 V C 0.841 176.979 176.094 0.074 0.000 1.365 135 V CA 0.959 63.286 62.300 0.046 0.000 1.044 135 V CB 0.623 32.436 31.823 -0.018 0.000 0.820 135 V HN 0.938 nan 8.190 nan 0.000 0.444 136 G N -0.669 108.211 108.800 0.133 0.000 2.698 136 G HA2 0.592 4.544 3.960 -0.013 0.000 0.293 136 G HA3 0.592 4.544 3.960 -0.013 0.000 0.293 136 G C -2.060 173.047 174.900 0.345 0.000 1.437 136 G CA -0.341 44.930 45.100 0.286 0.000 0.852 136 G HN -0.152 nan 8.290 nan 0.000 0.499 137 V N 1.360 121.510 119.914 0.394 0.000 2.656 137 V HA 0.647 4.759 4.120 -0.013 0.000 0.307 137 V C -0.147 176.109 176.094 0.270 0.000 1.051 137 V CA -0.562 61.937 62.300 0.331 0.000 0.893 137 V CB 1.820 33.835 31.823 0.320 0.000 0.999 137 V HN 0.756 nan 8.190 nan 0.000 0.426 138 M N 4.009 123.774 119.600 0.277 0.000 2.243 138 M HA 0.807 5.279 4.480 -0.013 0.000 0.324 138 M C -0.282 176.228 176.300 0.350 0.000 1.031 138 M CA -0.369 55.035 55.300 0.174 0.000 0.949 138 M CB 2.042 34.639 32.600 -0.006 0.000 1.615 138 M HN 0.716 nan 8.290 nan 0.000 0.430 139 A N 3.162 126.136 122.820 0.256 0.000 2.350 139 A HA 0.808 5.120 4.320 -0.013 0.000 0.318 139 A C 0.215 178.010 177.584 0.352 0.000 1.132 139 A CA -0.770 51.457 52.037 0.315 0.000 0.811 139 A CB 1.352 20.513 19.000 0.269 0.000 1.313 139 A HN 1.040 nan 8.150 nan 0.000 0.454 140 M N 0.294 120.117 119.600 0.372 0.000 2.502 140 M HA 0.197 4.670 4.480 -0.013 0.000 0.243 140 M C 0.430 176.936 176.300 0.344 0.000 1.130 140 M CA 0.681 56.173 55.300 0.320 0.000 1.055 140 M CB 0.354 33.076 32.600 0.203 0.000 1.457 140 M HN 0.543 nan 8.290 nan 0.000 0.488 141 S N -0.847 115.098 115.700 0.408 0.000 2.552 141 S HA 0.265 4.727 4.470 -0.013 0.000 0.272 141 S C 0.337 175.004 174.600 0.111 0.000 1.150 141 S CA -0.764 57.582 58.200 0.242 0.000 0.849 141 S CB 1.739 65.064 63.200 0.207 0.000 1.113 141 S HN 0.161 nan 8.310 nan 0.000 0.458 142 K N 0.710 121.113 120.400 0.005 0.000 2.059 142 K HA -0.203 4.109 4.320 -0.013 0.000 0.212 142 K C 2.174 178.692 176.600 -0.136 0.000 1.050 142 K CA 2.447 58.702 56.287 -0.053 0.000 0.927 142 K CB -0.661 31.801 32.500 -0.063 0.000 0.714 142 K HN 0.850 nan 8.250 nan 0.000 0.447 143 C N -1.155 117.969 119.300 -0.292 0.000 2.409 143 C HA -0.069 4.384 4.460 -0.013 0.000 0.284 143 C C 2.069 176.774 174.990 -0.476 0.000 1.354 143 C CA -0.001 58.739 59.018 -0.463 0.000 1.787 143 C CB -1.809 25.513 27.740 -0.697 0.000 1.900 143 C HN 0.542 nan 8.230 nan 0.000 0.520 144 W N 0.685 121.973 121.300 -0.020 0.000 2.905 144 W HA 0.323 4.975 4.660 -0.012 0.000 0.251 144 W C 2.306 178.746 176.519 -0.132 0.000 1.305 144 W CA -0.528 56.787 57.345 -0.051 0.000 1.465 144 W CB -0.357 29.113 29.460 0.016 0.000 1.122 144 W HN 0.217 nan 8.180 nan 0.000 0.659 145 I N 0.692 121.277 120.570 0.025 0.000 2.127 145 I HA -0.386 3.776 4.170 -0.013 0.000 0.241 145 I C 2.732 178.766 176.117 -0.138 0.000 1.075 145 I CA 2.069 63.339 61.300 -0.050 0.000 1.334 145 I CB -0.783 37.183 38.000 -0.056 0.000 1.040 145 I HN -0.035 nan 8.210 nan 0.000 0.405 146 S N -0.018 115.590 115.700 -0.153 0.000 2.402 146 S HA -0.189 4.273 4.470 -0.013 0.000 0.229 146 S C 1.638 176.048 174.600 -0.317 0.000 1.021 146 S CA 1.287 59.369 58.200 -0.197 0.000 0.974 146 S CB -0.431 62.672 63.200 -0.161 0.000 0.800 146 S HN 0.358 nan 8.310 nan 0.000 0.484 147 D N 1.979 122.164 120.400 -0.357 0.000 2.097 147 D HA 0.030 4.663 4.640 -0.013 0.000 0.195 147 D C 1.934 177.492 176.300 -1.237 0.000 0.989 147 D CA 1.220 54.783 54.000 -0.728 0.000 0.827 147 D CB -0.418 40.129 40.800 -0.423 0.000 0.966 147 D HN 0.462 nan 8.370 nan 0.000 0.456 148 I N 0.478 120.586 120.570 -0.770 0.000 2.286 148 I HA -0.279 3.883 4.170 -0.013 0.000 0.248 148 I C 2.476 178.247 176.117 -0.577 0.000 1.115 148 I CA 0.598 61.419 61.300 -0.797 0.000 1.392 148 I CB -0.174 37.528 38.000 -0.496 0.000 1.065 148 I HN 0.070 nan 8.210 nan 0.000 0.418 149 C N 0.715 119.779 119.300 -0.393 0.000 2.432 149 C HA -0.129 4.323 4.460 -0.013 0.000 0.277 149 C C 2.648 177.465 174.990 -0.288 0.000 1.249 149 C CA 0.819 59.685 59.018 -0.253 0.000 1.725 149 C CB -1.370 26.264 27.740 -0.177 0.000 2.028 149 C HN 0.543 nan 8.230 nan 0.000 0.477 150 N N 0.438 118.883 118.700 -0.425 0.000 2.149 150 N HA -0.112 4.621 4.740 -0.013 0.000 0.188 150 N C 1.207 176.431 175.510 -0.477 0.000 1.019 150 N CA 1.345 54.148 53.050 -0.412 0.000 0.857 150 N CB -0.526 37.692 38.487 -0.448 0.000 0.997 150 N HN 0.558 nan 8.380 nan 0.000 0.426 151 Y N -0.212 119.685 120.300 -0.672 0.000 2.632 151 Y HA 0.197 4.739 4.550 -0.012 0.000 0.301 151 Y C 1.811 177.573 175.900 -0.231 0.000 1.172 151 Y CA 0.168 57.762 58.100 -0.844 0.000 1.328 151 Y CB -0.624 37.282 38.460 -0.924 0.000 1.016 151 Y HN 0.130 nan 8.280 nan 0.000 0.529 152 G N -1.038 107.741 108.800 -0.034 0.000 2.131 152 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.201 152 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.201 152 G C 0.032 174.997 174.900 0.108 0.000 1.000 152 G CA -0.374 44.773 45.100 0.079 0.000 0.680 152 G HN 0.428 nan 8.290 nan 0.000 0.514 153 C N 0.747 120.085 119.300 0.063 0.000 2.629 153 C HA 0.636 5.088 4.460 -0.013 0.000 0.410 153 C C 1.508 176.543 174.990 0.074 0.000 1.339 153 C CA 0.372 59.457 59.018 0.111 0.000 1.810 153 C CB 0.001 27.780 27.740 0.065 0.000 2.549 153 C HN 0.467 nan 8.230 nan 0.000 0.589 154 K N 3.928 124.388 120.400 0.100 0.000 2.447 154 K HA 0.184 4.497 4.320 -0.013 0.000 0.205 154 K C 0.180 176.830 176.600 0.084 0.000 1.059 154 K CA -0.067 56.265 56.287 0.075 0.000 1.065 154 K CB 0.761 33.303 32.500 0.070 0.000 0.885 154 K HN 0.753 nan 8.250 nan 0.000 0.545 155 V N -0.933 119.048 119.914 0.110 0.000 2.966 155 V HA 0.531 4.644 4.120 -0.013 0.000 0.317 155 V C -2.700 173.484 176.094 0.151 0.000 1.070 155 V CA -2.704 59.671 62.300 0.125 0.000 1.008 155 V CB 0.996 32.903 31.823 0.139 0.000 1.070 155 V HN -0.106 nan 8.190 nan 0.000 0.457 156 P HA 0.309 nan 4.420 nan 0.000 0.264 156 P C -0.713 176.750 177.300 0.272 0.000 1.183 156 P CA 0.521 63.770 63.100 0.248 0.000 0.763 156 P CB 0.116 32.049 31.700 0.388 0.000 0.807 157 I N 2.930 123.561 120.570 0.101 0.000 2.378 157 I HA 0.305 4.467 4.170 -0.013 0.000 0.291 157 I C 0.457 176.439 176.117 -0.226 0.000 0.992 157 I CA -0.418 60.884 61.300 0.002 0.000 1.154 157 I CB 1.286 39.287 38.000 0.002 0.000 1.315 157 I HN 0.290 nan 8.210 nan 0.000 0.448 158 N N 6.832 125.259 118.700 -0.454 0.000 2.321 158 N HA 0.508 5.240 4.740 -0.013 0.000 0.299 158 N C -1.083 174.243 175.510 -0.305 0.000 1.048 158 N CA -0.596 52.063 53.050 -0.650 0.000 0.836 158 N CB 1.930 39.478 38.487 -1.564 0.000 1.269 158 N HN 0.457 nan 8.380 nan 0.000 0.486 159 I N 2.652 123.100 120.570 -0.204 0.000 2.352 159 I HA 0.155 4.317 4.170 -0.013 0.000 0.290 159 I C -0.140 175.922 176.117 -0.092 0.000 1.036 159 I CA -0.507 60.750 61.300 -0.072 0.000 1.336 159 I CB 1.284 39.267 38.000 -0.029 0.000 1.407 159 I HN 0.136 nan 8.210 nan 0.000 0.497 160 V N 6.517 126.408 119.914 -0.037 0.000 2.289 160 V HA 0.197 4.309 4.120 -0.013 0.000 0.272 160 V C 0.421 176.561 176.094 0.076 0.000 1.026 160 V CA -0.454 61.805 62.300 -0.068 0.000 0.807 160 V CB 0.773 32.388 31.823 -0.346 0.000 1.044 160 V HN 0.919 nan 8.190 nan 0.000 0.443 161 S N 3.655 119.383 115.700 0.046 0.000 2.549 161 S HA 0.523 4.985 4.470 -0.013 0.000 0.260 161 S C -0.089 174.455 174.600 -0.093 0.000 1.217 161 S CA -0.469 57.731 58.200 -0.000 0.000 1.001 161 S CB 0.594 63.907 63.200 0.188 0.000 1.059 161 S HN 0.731 nan 8.310 nan 0.000 0.537 162 H N -1.785 117.025 119.070 -0.434 0.000 2.834 162 H HA 0.603 5.151 4.556 -0.013 0.000 0.369 162 H C -1.613 173.305 175.328 -0.684 0.000 1.174 162 H CA -0.859 54.709 56.048 -0.800 0.000 1.165 162 H CB 1.608 30.662 29.762 -1.180 0.000 1.820 162 H HN 0.553 nan 8.280 nan 0.000 0.558 163 F N 1.602 120.726 119.950 -1.377 0.000 2.495 163 F HA 0.474 4.992 4.527 -0.014 0.000 0.327 163 F C -1.208 174.371 175.800 -0.369 0.000 1.103 163 F CA -0.859 56.605 58.000 -0.894 0.000 0.949 163 F CB 1.320 39.538 39.000 -1.303 0.000 1.142 163 F HN 0.288 nan 8.300 nan 0.000 0.457 164 V N 5.635 125.034 119.914 -0.858 0.000 2.435 164 V HA 0.512 4.624 4.120 -0.013 0.000 0.290 164 V C -1.577 174.024 176.094 -0.821 0.000 1.030 164 V CA -0.107 61.882 62.300 -0.519 0.000 0.881 164 V CB 1.559 33.263 31.823 -0.199 0.000 0.983 164 V HN 0.833 nan 8.190 nan 0.000 0.445 165 D N 3.348 123.561 120.400 -0.312 0.000 2.787 165 D HA 0.632 5.264 4.640 -0.013 0.000 0.246 165 D C -0.836 175.440 176.300 -0.040 0.000 1.150 165 D CA -0.013 53.897 54.000 -0.150 0.000 0.864 165 D CB 2.368 43.214 40.800 0.076 0.000 1.481 165 D HN 0.750 nan 8.370 nan 0.000 0.509 166 T N 0.228 114.757 114.554 -0.041 0.000 2.848 166 T HA 0.420 4.763 4.350 -0.013 0.000 0.285 166 T C 0.083 174.803 174.700 0.035 0.000 0.995 166 T CA -0.992 61.107 62.100 -0.001 0.000 0.970 166 T CB 1.826 70.663 68.868 -0.050 0.000 0.976 166 T HN 0.248 nan 8.240 nan 0.000 0.441 167 K N 1.844 122.279 120.400 0.059 0.000 2.451 167 K HA 0.190 4.503 4.320 -0.013 0.000 0.280 167 K C 0.260 176.900 176.600 0.067 0.000 1.020 167 K CA -0.104 56.222 56.287 0.065 0.000 1.008 167 K CB 0.341 32.881 32.500 0.067 0.000 0.917 167 K HN 0.758 nan 8.250 nan 0.000 0.478 168 T N 5.514 120.107 114.554 0.065 0.000 2.727 168 T HA 0.356 4.698 4.350 -0.013 0.000 0.298 168 T C -0.246 174.506 174.700 0.086 0.000 0.942 168 T CA -0.708 61.435 62.100 0.071 0.000 0.997 168 T CB -0.198 68.709 68.868 0.065 0.000 0.917 168 T HN 0.453 nan 8.240 nan 0.000 0.487 169 I N 6.233 126.858 120.570 0.092 0.000 2.362 169 I HA 0.329 4.491 4.170 -0.013 0.000 0.289 169 I C -0.230 175.972 176.117 0.142 0.000 0.994 169 I CA -1.275 60.092 61.300 0.111 0.000 1.158 169 I CB 1.259 39.312 38.000 0.089 0.000 1.315 169 I HN 0.655 nan 8.210 nan 0.000 0.451 170 Y N 6.096 126.407 120.300 0.019 0.000 2.304 170 Y HA 0.080 4.622 4.550 -0.013 0.000 0.327 170 Y C 0.997 176.904 175.900 0.012 0.000 1.209 170 Y CA 0.057 58.165 58.100 0.014 0.000 1.299 170 Y CB 0.673 39.140 38.460 0.013 0.000 1.249 170 Y HN 0.704 nan 8.280 nan 0.000 0.519 171 D N 2.474 122.705 120.400 -0.282 0.000 2.907 171 D HA -0.223 4.410 4.640 -0.013 0.000 0.226 171 D C 0.854 177.135 176.300 -0.032 0.000 1.141 171 D CA 0.858 54.757 54.000 -0.168 0.000 0.779 171 D CB -1.017 39.836 40.800 0.088 0.000 1.095 171 D HN 0.799 nan 8.370 nan 0.000 0.430 172 A N 0.023 122.823 122.820 -0.033 0.000 1.969 172 A HA -0.159 4.153 4.320 -0.013 0.000 0.218 172 A C 2.213 179.792 177.584 -0.007 0.000 1.169 172 A CA 1.294 53.332 52.037 0.001 0.000 0.635 172 A CB -0.037 18.968 19.000 0.008 0.000 0.810 172 A HN 0.288 nan 8.150 nan 0.000 0.445 173 R N -0.094 120.390 120.500 -0.026 0.000 2.096 173 R HA -0.134 4.198 4.340 -0.013 0.000 0.235 173 R C 2.160 178.464 176.300 0.007 0.000 1.127 173 R CA 1.625 57.719 56.100 -0.009 0.000 0.968 173 R CB -0.453 29.837 30.300 -0.018 0.000 0.861 173 R HN 0.626 nan 8.270 nan 0.000 0.440 174 K N 0.936 121.334 120.400 -0.003 0.000 2.025 174 K HA -0.050 4.263 4.320 -0.013 0.000 0.207 174 K C 2.204 178.815 176.600 0.018 0.000 1.049 174 K CA 0.911 57.202 56.287 0.007 0.000 0.933 174 K CB -0.038 32.465 32.500 0.005 0.000 0.714 174 K HN 0.067 nan 8.250 nan 0.000 0.438 175 L N 1.010 122.246 121.223 0.022 0.000 2.201 175 L HA -0.113 4.220 4.340 -0.013 0.000 0.212 175 L C 1.896 178.779 176.870 0.022 0.000 1.105 175 L CA 0.575 55.432 54.840 0.027 0.000 0.775 175 L CB -0.176 41.905 42.059 0.037 0.000 0.913 175 L HN 0.103 nan 8.230 nan 0.000 0.440 176 V N -3.271 116.654 119.914 0.019 0.000 3.633 176 V HA 0.404 4.517 4.120 -0.013 0.000 0.283 176 V C 1.296 177.408 176.094 0.029 0.000 1.305 176 V CA 0.250 62.560 62.300 0.016 0.000 1.153 176 V CB -0.764 31.061 31.823 0.003 0.000 0.950 176 V HN 0.469 nan 8.190 nan 0.000 0.432 177 G N 1.223 110.044 108.800 0.035 0.000 2.225 177 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.264 177 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.264 177 G C 0.070 175.024 174.900 0.089 0.000 1.060 177 G CA 0.519 45.647 45.100 0.047 0.000 0.833 177 G HN 0.589 nan 8.290 nan 0.000 0.498 178 L N 0.230 121.516 121.223 0.104 0.000 3.062 178 L HA 0.316 4.649 4.340 -0.013 0.000 0.255 178 L C 1.993 178.954 176.870 0.152 0.000 1.274 178 L CA 0.298 55.279 54.840 0.235 0.000 1.047 178 L CB 0.719 42.896 42.059 0.196 0.000 1.402 178 L HN 0.231 nan 8.230 nan 0.000 0.550 179 S N 0.014 115.722 115.700 0.012 0.000 2.453 179 S HA -0.105 4.357 4.470 -0.013 0.000 0.231 179 S C 1.704 176.206 174.600 -0.164 0.000 1.005 179 S CA 0.939 59.107 58.200 -0.053 0.000 0.949 179 S CB 0.194 63.367 63.200 -0.046 0.000 0.774 179 S HN 0.468 nan 8.310 nan 0.000 0.510 180 E N 0.274 120.257 120.200 -0.362 0.000 2.130 180 E HA -0.159 4.183 4.350 -0.013 0.000 0.196 180 E C 0.575 176.847 176.600 -0.548 0.000 0.998 180 E CA 1.428 57.465 56.400 -0.604 0.000 0.806 180 E CB -0.199 28.818 29.700 -1.138 0.000 0.738 180 E HN 0.716 nan 8.360 nan 0.000 0.459 181 Y N -0.018 120.265 120.300 -0.029 0.000 2.537 181 Y HA 0.172 4.715 4.550 -0.013 0.000 0.303 181 Y C 1.322 177.193 175.900 -0.049 0.000 1.176 181 Y CA -0.579 57.498 58.100 -0.038 0.000 1.273 181 Y CB -0.048 38.386 38.460 -0.043 0.000 1.110 181 Y HN -0.033 nan 8.280 nan 0.000 0.518 182 N N 0.808 119.514 118.700 0.010 0.000 2.132 182 N HA -0.220 4.512 4.740 -0.013 0.000 0.191 182 N C 1.474 176.977 175.510 -0.011 0.000 1.015 182 N CA 1.611 54.655 53.050 -0.010 0.000 0.864 182 N CB -0.153 38.312 38.487 -0.036 0.000 1.006 182 N HN 0.400 nan 8.380 nan 0.000 0.430 183 D N 0.532 120.929 120.400 -0.004 0.000 2.277 183 D HA -0.035 4.598 4.640 -0.013 0.000 0.208 183 D C -0.518 175.783 176.300 0.001 0.000 0.962 183 D CA 0.409 54.406 54.000 -0.004 0.000 0.865 183 D CB -0.023 40.777 40.800 -0.000 0.000 0.939 183 D HN 0.187 nan 8.370 nan 0.000 0.510 184 D N 0.230 120.644 120.400 0.024 0.000 2.304 184 D HA 0.026 4.659 4.640 -0.013 0.000 0.250 184 D C 0.070 176.328 176.300 -0.071 0.000 1.107 184 D CA -0.303 53.700 54.000 0.004 0.000 0.885 184 D CB 2.356 43.189 40.800 0.056 0.000 1.192 184 D HN -0.151 nan 8.370 nan 0.000 0.436 185 V N 3.693 123.538 119.914 -0.114 0.000 2.470 185 V HA 0.202 4.315 4.120 -0.013 0.000 0.276 185 V C -0.448 175.436 176.094 -0.351 0.000 1.040 185 V CA -0.284 61.872 62.300 -0.241 0.000 1.008 185 V CB -0.144 31.517 31.823 -0.271 0.000 0.990 185 V HN 0.312 nan 8.190 nan 0.000 0.477 186 L N 7.751 128.745 121.223 -0.383 0.000 2.265 186 L HA 0.518 4.850 4.340 -0.013 0.000 0.289 186 L C -0.582 176.002 176.870 -0.476 0.000 1.033 186 L CA -0.257 54.371 54.840 -0.352 0.000 0.814 186 L CB 0.964 42.890 42.059 -0.221 0.000 1.203 186 L HN 0.536 nan 8.230 nan 0.000 0.423 187 F N 3.975 123.684 119.950 -0.402 0.000 2.394 187 F HA 0.485 5.005 4.527 -0.013 0.000 0.340 187 F C 0.152 175.914 175.800 -0.063 0.000 1.105 187 F CA -0.349 57.503 58.000 -0.246 0.000 1.124 187 F CB 1.308 40.066 39.000 -0.404 0.000 1.145 187 F HN 0.307 nan 8.300 nan 0.000 0.505 188 L N 4.143 125.469 121.223 0.171 0.000 2.409 188 L HA 0.446 4.778 4.340 -0.013 0.000 0.272 188 L C -1.279 175.629 176.870 0.063 0.000 0.980 188 L CA -0.613 54.275 54.840 0.079 0.000 0.826 188 L CB 1.551 43.598 42.059 -0.021 0.000 1.268 188 L HN 0.579 nan 8.230 nan 0.000 0.407 189 N N 5.362 124.011 118.700 -0.085 0.000 2.479 189 N HA 0.246 4.979 4.740 -0.013 0.000 0.261 189 N C 0.151 175.555 175.510 -0.177 0.000 0.979 189 N CA -0.481 52.411 53.050 -0.263 0.000 0.930 189 N CB 1.513 39.483 38.487 -0.862 0.000 1.172 189 N HN 0.628 nan 8.380 nan 0.000 0.499 190 M N 1.159 120.700 119.600 -0.097 0.000 2.495 190 M HA 0.149 4.622 4.480 -0.013 0.000 0.237 190 M C -0.009 176.260 176.300 -0.052 0.000 1.131 190 M CA 0.033 55.274 55.300 -0.098 0.000 1.032 190 M CB -0.617 31.919 32.600 -0.108 0.000 1.513 190 M HN 0.388 nan 8.290 nan 0.000 0.488 191 N N 1.446 120.116 118.700 -0.050 0.000 2.453 191 N HA 0.054 4.787 4.740 -0.013 0.000 0.253 191 N C 0.279 175.774 175.510 -0.025 0.000 1.252 191 N CA 0.080 53.116 53.050 -0.024 0.000 0.917 191 N CB 0.787 39.261 38.487 -0.021 0.000 1.117 191 N HN 0.110 nan 8.380 nan 0.000 0.442 192 R N 1.220 121.710 120.500 -0.016 0.000 2.694 192 R HA 0.006 4.338 4.340 -0.013 0.000 0.268 192 R C 0.291 176.605 176.300 0.022 0.000 1.061 192 R CA -0.263 55.827 56.100 -0.018 0.000 1.133 192 R CB 0.063 30.324 30.300 -0.064 0.000 1.020 192 R HN 0.501 nan 8.270 nan 0.000 0.475 193 N N 1.696 120.443 118.700 0.078 0.000 2.895 193 N HA -0.015 4.718 4.740 -0.013 0.000 0.277 193 N C -1.022 174.569 175.510 0.135 0.000 1.185 193 N CA 0.077 53.218 53.050 0.152 0.000 1.106 193 N CB 0.091 38.715 38.487 0.228 0.000 1.422 193 N HN 0.537 nan 8.380 nan 0.000 0.521 194 T N -2.423 112.172 114.554 0.068 0.000 2.887 194 T HA 0.667 5.009 4.350 -0.013 0.000 0.292 194 T C 1.216 175.930 174.700 0.024 0.000 1.087 194 T CA -0.403 61.704 62.100 0.011 0.000 1.009 194 T CB 1.163 70.023 68.868 -0.014 0.000 1.203 194 T HN 0.068 nan 8.240 nan 0.000 0.518 195 A N 0.734 123.536 122.820 -0.031 0.000 1.883 195 A HA -0.062 4.250 4.320 -0.013 0.000 0.217 195 A C 2.383 180.023 177.584 0.093 0.000 1.186 195 A CA 1.989 54.039 52.037 0.020 0.000 0.624 195 A CB -1.016 17.968 19.000 -0.028 0.000 0.822 195 A HN 0.948 nan 8.150 nan 0.000 0.444 196 R N -0.279 120.258 120.500 0.062 0.000 2.117 196 R HA -0.186 4.147 4.340 -0.013 0.000 0.243 196 R C 1.757 178.100 176.300 0.072 0.000 1.143 196 R CA 2.069 58.210 56.100 0.068 0.000 0.968 196 R CB -0.187 30.148 30.300 0.059 0.000 0.863 196 R HN 0.462 nan 8.270 nan 0.000 0.444 197 K N -0.315 120.131 120.400 0.075 0.000 2.418 197 K HA 0.094 4.406 4.320 -0.013 0.000 0.195 197 K C 0.005 176.659 176.600 0.090 0.000 1.035 197 K CA 0.064 56.392 56.287 0.069 0.000 1.003 197 K CB 0.409 32.938 32.500 0.048 0.000 0.793 197 K HN 0.045 nan 8.250 nan 0.000 0.494 198 R N 0.559 121.147 120.500 0.147 0.000 3.333 198 R HA -0.200 4.132 4.340 -0.013 0.000 0.256 198 R C 0.286 176.668 176.300 0.136 0.000 1.010 198 R CA 0.375 56.567 56.100 0.154 0.000 0.680 198 R CB -2.499 27.848 30.300 0.079 0.000 1.102 198 R HN 0.320 nan 8.270 nan 0.000 0.440 199 L N 0.077 121.412 121.223 0.186 0.000 2.353 199 L HA -0.194 4.139 4.340 -0.013 0.000 0.220 199 L C 2.239 179.178 176.870 0.116 0.000 1.133 199 L CA 1.732 56.679 54.840 0.179 0.000 0.798 199 L CB -0.414 41.754 42.059 0.182 0.000 0.922 199 L HN 0.312 nan 8.230 nan 0.000 0.445 200 D N 0.875 121.239 120.400 -0.061 0.000 2.117 200 D HA -0.225 4.407 4.640 -0.013 0.000 0.197 200 D C 2.040 178.252 176.300 -0.147 0.000 0.987 200 D CA 1.343 55.160 54.000 -0.304 0.000 0.829 200 D CB -0.453 39.839 40.800 -0.847 0.000 0.961 200 D HN 0.369 nan 8.370 nan 0.000 0.460 201 I N -0.368 120.160 120.570 -0.070 0.000 2.179 201 I HA -0.264 3.898 4.170 -0.013 0.000 0.242 201 I C 2.581 178.702 176.117 0.007 0.000 1.088 201 I CA 1.055 62.329 61.300 -0.043 0.000 1.357 201 I CB -0.497 37.486 38.000 -0.028 0.000 1.051 201 I HN -0.077 nan 8.210 nan 0.000 0.409 202 Y N 1.329 121.602 120.300 -0.045 0.000 2.114 202 Y HA -0.257 4.285 4.550 -0.013 0.000 0.282 202 Y C 2.449 178.327 175.900 -0.037 0.000 1.165 202 Y CA 1.727 59.833 58.100 0.010 0.000 1.148 202 Y CB -0.400 38.094 38.460 0.056 0.000 0.972 202 Y HN -0.129 nan 8.280 nan 0.000 0.504 203 V N -0.601 119.262 119.914 -0.085 0.000 2.649 203 V HA -0.176 3.937 4.120 -0.013 0.000 0.248 203 V C 2.196 178.171 176.094 -0.198 0.000 1.054 203 V CA 0.880 63.062 62.300 -0.197 0.000 1.073 203 V CB -0.398 31.406 31.823 -0.031 0.000 0.699 203 V HN 0.329 nan 8.190 nan 0.000 0.463 204 L N 0.429 121.564 121.223 -0.147 0.000 2.046 204 L HA -0.094 4.238 4.340 -0.013 0.000 0.208 204 L C 2.603 179.381 176.870 -0.152 0.000 1.077 204 L CA 2.468 57.226 54.840 -0.136 0.000 0.747 204 L CB -1.545 40.441 42.059 -0.122 0.000 0.896 204 L HN 0.339 nan 8.230 nan 0.000 0.432 205 A N -1.022 121.694 122.820 -0.174 0.000 1.929 205 A HA -0.042 4.270 4.320 -0.013 0.000 0.216 205 A C 2.490 179.990 177.584 -0.139 0.000 1.176 205 A CA 1.468 53.408 52.037 -0.162 0.000 0.628 205 A CB -0.689 18.143 19.000 -0.280 0.000 0.816 205 A HN 0.386 nan 8.150 nan 0.000 0.444 206 A N 0.181 122.742 122.820 -0.431 0.000 1.883 206 A HA 0.081 4.393 4.320 -0.013 0.000 0.217 206 A C 2.530 179.856 177.584 -0.429 0.000 1.186 206 A CA 2.366 53.790 52.037 -1.022 0.000 0.624 206 A CB -1.141 16.993 19.000 -1.443 0.000 0.822 206 A HN 1.086 nan 8.150 nan 0.000 0.444 207 A N -0.724 121.940 122.820 -0.260 0.000 1.902 207 A HA -0.173 4.139 4.320 -0.013 0.000 0.217 207 A C 2.282 179.813 177.584 -0.088 0.000 1.181 207 A CA 1.721 53.680 52.037 -0.129 0.000 0.623 207 A CB -0.460 18.482 19.000 -0.097 0.000 0.818 207 A HN 0.541 nan 8.150 nan 0.000 0.443 208 R N -2.060 118.394 120.500 -0.076 0.000 2.066 208 R HA -0.076 4.257 4.340 -0.013 0.000 0.232 208 R C 2.021 178.315 176.300 -0.010 0.000 1.131 208 R CA 1.539 57.606 56.100 -0.054 0.000 0.955 208 R CB -0.480 29.790 30.300 -0.051 0.000 0.851 208 R HN 0.593 nan 8.270 nan 0.000 0.432 209 F N 1.418 121.331 119.950 -0.062 0.000 2.091 209 F HA -0.258 4.262 4.527 -0.012 0.000 0.299 209 F C 1.922 177.759 175.800 0.063 0.000 1.103 209 F CA 1.688 59.730 58.000 0.069 0.000 1.228 209 F CB -0.188 38.907 39.000 0.158 0.000 0.984 209 F HN -0.057 nan 8.300 nan 0.000 0.477 210 I N 0.108 120.776 120.570 0.163 0.000 2.286 210 I HA -0.316 3.846 4.170 -0.013 0.000 0.248 210 I C 2.645 178.621 176.117 -0.235 0.000 1.115 210 I CA 1.516 62.829 61.300 0.022 0.000 1.392 210 I CB -0.681 37.349 38.000 0.050 0.000 1.065 210 I HN 0.347 nan 8.210 nan 0.000 0.418 211 S N 0.947 116.512 115.700 -0.225 0.000 2.428 211 S HA -0.219 4.243 4.470 -0.013 0.000 0.230 211 S C 2.010 176.435 174.600 -0.292 0.000 1.014 211 S CA 1.176 59.221 58.200 -0.259 0.000 0.957 211 S CB -0.288 62.809 63.200 -0.171 0.000 0.784 211 S HN 0.514 nan 8.310 nan 0.000 0.499 212 K N 0.150 120.329 120.400 -0.368 0.000 2.186 212 K HA 0.030 4.343 4.320 -0.013 0.000 0.202 212 K C -0.317 175.762 176.600 -0.868 0.000 1.052 212 K CA 0.564 56.497 56.287 -0.590 0.000 0.965 212 K CB -0.084 32.046 32.500 -0.617 0.000 0.746 212 K HN 0.538 nan 8.250 nan 0.000 0.457 213 Y N 0.906 120.967 120.300 -0.398 0.000 2.658 213 Y HA 0.311 4.854 4.550 -0.012 0.000 0.362 213 Y C -2.079 173.697 175.900 -0.205 0.000 1.017 213 Y CA -2.215 55.685 58.100 -0.334 0.000 1.134 213 Y CB 1.584 39.731 38.460 -0.522 0.000 1.144 213 Y HN 0.115 nan 8.280 nan 0.000 0.655 214 P HA -0.062 nan 4.420 nan 0.000 0.233 214 P C 0.231 177.605 177.300 0.123 0.000 1.167 214 P CA 1.253 64.294 63.100 -0.098 0.000 0.770 214 P CB 0.585 32.210 31.700 -0.126 0.000 0.837 215 D N -0.592 119.876 120.400 0.112 0.000 2.398 215 D HA 0.150 4.783 4.640 -0.013 0.000 0.210 215 D C 0.836 177.211 176.300 0.126 0.000 1.094 215 D CA -0.061 54.015 54.000 0.126 0.000 0.839 215 D CB 0.223 41.079 40.800 0.094 0.000 0.963 215 D HN 0.059 nan 8.370 nan 0.000 0.506 216 A N 1.108 124.017 122.820 0.149 0.000 2.540 216 A HA 0.039 4.351 4.320 -0.013 0.000 0.239 216 A C 0.346 178.024 177.584 0.156 0.000 1.061 216 A CA 0.170 52.301 52.037 0.156 0.000 0.758 216 A CB 0.179 19.315 19.000 0.227 0.000 0.991 216 A HN -0.128 nan 8.150 nan 0.000 0.502 217 K N 1.411 121.875 120.400 0.106 0.000 2.171 217 K HA 0.456 4.768 4.320 -0.013 0.000 0.274 217 K C -0.926 175.705 176.600 0.052 0.000 1.110 217 K CA 0.276 56.609 56.287 0.078 0.000 0.952 217 K CB 0.641 33.170 32.500 0.048 0.000 1.309 217 K HN 0.385 nan 8.250 nan 0.000 0.414 218 V N 3.063 123.007 119.914 0.049 0.000 2.932 218 V HA 0.528 4.640 4.120 -0.013 0.000 0.307 218 V C -1.313 174.688 176.094 -0.155 0.000 1.147 218 V CA -0.871 61.395 62.300 -0.057 0.000 0.951 218 V CB 2.141 34.005 31.823 0.069 0.000 1.031 218 V HN 0.596 nan 8.190 nan 0.000 0.426 219 R N 3.679 123.974 120.500 -0.343 0.000 2.795 219 R HA 0.575 4.907 4.340 -0.013 0.000 0.275 219 R C -1.888 174.060 176.300 -0.587 0.000 0.981 219 R CA -0.488 55.417 56.100 -0.325 0.000 0.917 219 R CB 2.261 32.398 30.300 -0.270 0.000 1.202 219 R HN 0.571 nan 8.270 nan 0.000 0.469 220 F N 2.479 122.375 119.950 -0.091 0.000 2.434 220 F HA 0.417 4.936 4.527 -0.013 0.000 0.355 220 F C 0.280 176.104 175.800 0.039 0.000 1.115 220 F CA -0.627 57.324 58.000 -0.081 0.000 1.010 220 F CB 1.152 39.939 39.000 -0.355 0.000 1.234 220 F HN 0.009 nan 8.300 nan 0.000 0.439 221 L N 3.783 125.129 121.223 0.205 0.000 2.357 221 L HA 0.771 5.103 4.340 -0.013 0.000 0.273 221 L C 0.077 177.059 176.870 0.187 0.000 1.080 221 L CA -0.686 54.225 54.840 0.118 0.000 0.803 221 L CB 1.391 43.447 42.059 -0.005 0.000 1.174 221 L HN 0.816 nan 8.230 nan 0.000 0.443 222 C N -0.083 119.273 119.300 0.093 0.000 3.249 222 C HA 0.515 4.967 4.460 -0.013 0.000 0.350 222 C C -1.142 173.850 174.990 0.003 0.000 1.431 222 C CA -1.142 57.896 59.018 0.034 0.000 1.209 222 C CB 1.835 29.646 27.740 0.119 0.000 1.546 222 C HN 0.766 nan 8.230 nan 0.000 0.450 223 N N 0.649 119.346 118.700 -0.005 0.000 2.384 223 N HA 0.811 5.544 4.740 -0.013 0.000 0.301 223 N C -1.004 174.534 175.510 0.048 0.000 1.133 223 N CA -0.094 52.961 53.050 0.009 0.000 0.853 223 N CB 2.044 40.530 38.487 -0.002 0.000 1.241 223 N HN 0.900 nan 8.380 nan 0.000 0.502 224 S N -0.704 115.034 115.700 0.063 0.000 2.570 224 S HA 0.431 4.893 4.470 -0.013 0.000 0.270 224 S C -1.523 173.171 174.600 0.155 0.000 1.149 224 S CA -0.779 57.489 58.200 0.113 0.000 0.837 224 S CB 0.750 63.972 63.200 0.037 0.000 1.124 224 S HN 0.752 nan 8.310 nan 0.000 0.465 225 H N -0.129 118.958 119.070 0.028 0.000 2.710 225 H HA 0.550 5.099 4.556 -0.013 0.000 0.361 225 H C 0.015 175.399 175.328 0.092 0.000 1.175 225 H CA -0.920 55.158 56.048 0.050 0.000 1.206 225 H CB 0.496 30.278 29.762 0.034 0.000 1.750 225 H HN 0.703 nan 8.280 nan 0.000 0.553 226 H N 1.029 120.075 119.070 -0.040 0.000 3.094 226 H HA -0.078 4.470 4.556 -0.013 0.000 0.320 226 H C -0.264 174.947 175.328 -0.195 0.000 1.000 226 H CA 0.847 56.844 56.048 -0.084 0.000 1.413 226 H CB 0.303 30.061 29.762 -0.006 0.000 1.405 226 H HN 0.962 nan 8.280 nan 0.000 0.586 227 E N 2.100 122.088 120.200 -0.354 0.000 2.269 227 E HA -0.227 4.116 4.350 -0.013 0.000 0.223 227 E C -0.210 176.157 176.600 -0.388 0.000 1.244 227 E CA 0.433 56.602 56.400 -0.384 0.000 0.713 227 E CB -0.807 28.591 29.700 -0.504 0.000 1.178 227 E HN 0.669 nan 8.360 nan 0.000 0.370 228 S N -0.764 114.603 115.700 -0.555 0.000 2.579 228 S HA 0.158 4.620 4.470 -0.013 0.000 0.275 228 S C 1.103 175.568 174.600 -0.225 0.000 1.345 228 S CA -0.490 57.385 58.200 -0.543 0.000 1.031 228 S CB 1.642 64.554 63.200 -0.481 0.000 0.892 228 S HN 0.247 nan 8.310 nan 0.000 0.529 229 K N 0.447 120.727 120.400 -0.201 0.000 2.147 229 K HA 0.004 4.317 4.320 -0.013 0.000 0.205 229 K C -0.194 176.354 176.600 -0.085 0.000 1.049 229 K CA 1.092 57.250 56.287 -0.215 0.000 0.936 229 K CB -0.225 32.070 32.500 -0.343 0.000 0.722 229 K HN 0.645 nan 8.250 nan 0.000 0.446 230 F N 1.514 121.456 119.950 -0.013 0.000 2.404 230 F HA 0.096 4.616 4.527 -0.013 0.000 0.354 230 F C 0.397 176.186 175.800 -0.018 0.000 1.122 230 F CA -1.304 56.694 58.000 -0.003 0.000 1.080 230 F CB 0.926 39.937 39.000 0.018 0.000 1.131 230 F HN -0.100 nan 8.300 nan 0.000 0.471 231 D N 5.334 125.844 120.400 0.183 0.000 2.380 231 D HA 0.179 4.811 4.640 -0.013 0.000 0.230 231 D C 0.747 177.100 176.300 0.089 0.000 1.154 231 D CA -0.018 54.039 54.000 0.096 0.000 0.859 231 D CB 1.045 41.893 40.800 0.080 0.000 1.045 231 D HN 0.537 nan 8.370 nan 0.000 0.495 232 L N 3.000 124.256 121.223 0.056 0.000 2.072 232 L HA -0.112 4.220 4.340 -0.013 0.000 0.205 232 L C 2.052 178.968 176.870 0.077 0.000 1.079 232 L CA 0.715 55.579 54.840 0.039 0.000 0.752 232 L CB -0.372 41.694 42.059 0.011 0.000 0.906 232 L HN 0.573 nan 8.230 nan 0.000 0.436 233 H N -1.264 117.826 119.070 0.034 0.000 2.387 233 H HA -0.184 4.365 4.556 -0.013 0.000 0.299 233 H C 2.609 177.953 175.328 0.026 0.000 1.099 233 H CA 1.323 57.383 56.048 0.021 0.000 1.315 233 H CB 0.231 30.009 29.762 0.026 0.000 1.380 233 H HN 0.268 nan 8.280 nan 0.000 0.513 234 S N 0.291 116.089 115.700 0.164 0.000 2.387 234 S HA -0.104 4.358 4.470 -0.013 0.000 0.226 234 S C 2.126 176.762 174.600 0.060 0.000 1.026 234 S CA 0.795 59.056 58.200 0.102 0.000 0.972 234 S CB -0.235 63.018 63.200 0.088 0.000 0.814 234 S HN 0.316 nan 8.310 nan 0.000 0.477 235 I N 1.841 122.436 120.570 0.041 0.000 2.163 235 I HA -0.165 3.998 4.170 -0.013 0.000 0.243 235 I C 2.966 179.076 176.117 -0.012 0.000 1.085 235 I CA 1.281 62.574 61.300 -0.011 0.000 1.347 235 I CB -0.614 37.344 38.000 -0.070 0.000 1.044 235 I HN 0.435 nan 8.210 nan 0.000 0.408 236 A N 0.668 123.494 122.820 0.010 0.000 1.902 236 A HA -0.215 4.098 4.320 -0.013 0.000 0.217 236 A C 2.374 179.963 177.584 0.009 0.000 1.181 236 A CA 1.492 53.528 52.037 -0.002 0.000 0.623 236 A CB -0.939 18.076 19.000 0.025 0.000 0.818 236 A HN 0.464 nan 8.150 nan 0.000 0.443 237 L N -0.671 120.572 121.223 0.033 0.000 2.013 237 L HA -0.267 4.066 4.340 -0.013 0.000 0.212 237 L C 2.712 179.600 176.870 0.029 0.000 1.073 237 L CA 2.022 56.886 54.840 0.040 0.000 0.753 237 L CB -0.232 41.865 42.059 0.064 0.000 0.890 237 L HN 0.364 nan 8.230 nan 0.000 0.432 238 R N -0.914 119.597 120.500 0.018 0.000 2.115 238 R HA -0.157 4.175 4.340 -0.013 0.000 0.226 238 R C 2.169 178.465 176.300 -0.006 0.000 1.100 238 R CA 1.157 57.262 56.100 0.008 0.000 0.980 238 R CB -0.149 30.153 30.300 0.004 0.000 0.875 238 R HN 0.317 nan 8.270 nan 0.000 0.445 239 E N 1.100 121.289 120.200 -0.018 0.000 2.107 239 E HA -0.093 4.250 4.350 -0.013 0.000 0.191 239 E C 1.742 178.326 176.600 -0.028 0.000 0.982 239 E CA 1.010 57.390 56.400 -0.032 0.000 0.809 239 E CB -0.081 29.588 29.700 -0.052 0.000 0.756 239 E HN 0.208 nan 8.360 nan 0.000 0.459 240 L N -0.626 120.588 121.223 -0.014 0.000 2.083 240 L HA -0.153 4.179 4.340 -0.013 0.000 0.209 240 L C 2.358 179.234 176.870 0.010 0.000 1.083 240 L CA 0.739 55.578 54.840 -0.001 0.000 0.752 240 L CB -0.415 41.664 42.059 0.034 0.000 0.899 240 L HN 0.066 nan 8.230 nan 0.000 0.433 241 V N 0.085 120.009 119.914 0.016 0.000 2.343 241 V HA -0.274 3.838 4.120 -0.013 0.000 0.247 241 V C 2.714 178.808 176.094 0.001 0.000 1.051 241 V CA 1.814 64.124 62.300 0.015 0.000 1.036 241 V CB -0.838 30.996 31.823 0.018 0.000 0.654 241 V HN 0.487 nan 8.190 nan 0.000 0.451 242 A N 0.503 123.318 122.820 -0.009 0.000 2.015 242 A HA -0.159 4.153 4.320 -0.013 0.000 0.219 242 A C 2.467 180.036 177.584 -0.025 0.000 1.163 242 A CA 1.887 53.914 52.037 -0.017 0.000 0.646 242 A CB -0.534 18.453 19.000 -0.021 0.000 0.806 242 A HN 0.687 nan 8.150 nan 0.000 0.448 243 S N -2.083 113.598 115.700 -0.031 0.000 2.461 243 S HA 0.321 4.783 4.470 -0.013 0.000 0.228 243 S C 1.627 176.204 174.600 -0.039 0.000 1.005 243 S CA 1.242 59.415 58.200 -0.046 0.000 0.942 243 S CB -0.308 62.853 63.200 -0.065 0.000 0.776 243 S HN 1.859 nan 8.310 nan 0.000 0.514 244 G N 0.385 109.172 108.800 -0.022 0.000 2.199 244 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.254 244 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.254 244 G C 0.226 175.122 174.900 -0.007 0.000 0.982 244 G CA 0.090 45.181 45.100 -0.014 0.000 0.632 244 G HN 0.894 nan 8.290 nan 0.000 0.529 245 V N 1.946 121.853 119.914 -0.012 0.000 2.901 245 V HA 0.282 4.395 4.120 -0.013 0.000 0.307 245 V C 0.658 176.794 176.094 0.070 0.000 1.084 245 V CA 0.237 62.543 62.300 0.010 0.000 1.184 245 V CB 0.685 32.485 31.823 -0.039 0.000 0.941 245 V HN 0.370 nan 8.190 nan 0.000 0.493 246 D N 3.960 124.415 120.400 0.092 0.000 2.358 246 D HA 0.154 4.786 4.640 -0.013 0.000 0.244 246 D C 0.555 176.944 176.300 0.149 0.000 1.163 246 D CA 0.263 54.322 54.000 0.098 0.000 0.945 246 D CB 0.178 41.020 40.800 0.069 0.000 1.152 246 D HN 0.761 nan 8.370 nan 0.000 0.451 247 N N -0.796 117.942 118.700 0.064 0.000 2.738 247 N HA -0.171 4.561 4.740 -0.013 0.000 0.249 247 N C 0.920 176.420 175.510 -0.017 0.000 1.047 247 N CA -0.004 53.032 53.050 -0.023 0.000 0.707 247 N CB -1.180 37.214 38.487 -0.155 0.000 0.937 247 N HN 0.124 nan 8.380 nan 0.000 0.545 248 V N -0.550 119.430 119.914 0.110 0.000 2.282 248 V HA -0.322 3.791 4.120 -0.013 0.000 0.249 248 V C 1.825 177.993 176.094 0.123 0.000 1.057 248 V CA 2.416 64.810 62.300 0.156 0.000 1.032 248 V CB -0.538 31.363 31.823 0.130 0.000 0.645 248 V HN 0.579 nan 8.190 nan 0.000 0.447 249 F N 0.632 120.552 119.950 -0.050 0.000 2.171 249 F HA -0.226 4.294 4.527 -0.012 0.000 0.300 249 F C 2.733 178.474 175.800 -0.098 0.000 1.090 249 F CA 1.945 59.904 58.000 -0.069 0.000 1.293 249 F CB -0.179 38.784 39.000 -0.061 0.000 1.013 249 F HN 0.227 nan 8.300 nan 0.000 0.486 250 T N -1.753 112.734 114.554 -0.111 0.000 2.915 250 T HA -0.209 4.133 4.350 -0.013 0.000 0.269 250 T C 1.602 176.157 174.700 -0.241 0.000 1.071 250 T CA 1.986 63.953 62.100 -0.223 0.000 1.132 250 T CB -0.596 68.168 68.868 -0.173 0.000 0.878 250 T HN 0.507 nan 8.240 nan 0.000 0.479 251 H N -0.270 118.777 119.070 -0.038 0.000 2.395 251 H HA 0.177 4.725 4.556 -0.013 0.000 0.299 251 H C 2.060 177.350 175.328 -0.064 0.000 1.070 251 H CA 1.060 57.096 56.048 -0.020 0.000 1.356 251 H CB -0.087 29.678 29.762 0.005 0.000 1.401 251 H HN 0.192 nan 8.280 nan 0.000 0.524 252 L N 1.386 122.585 121.223 -0.039 0.000 2.043 252 L HA -0.219 4.114 4.340 -0.013 0.000 0.212 252 L C 1.771 178.482 176.870 -0.264 0.000 1.075 252 L CA 1.760 56.491 54.840 -0.182 0.000 0.752 252 L CB -0.591 41.258 42.059 -0.350 0.000 0.891 252 L HN 0.231 nan 8.230 nan 0.000 0.432 253 N N -0.703 117.802 118.700 -0.326 0.000 2.550 253 N HA -0.136 4.597 4.740 -0.013 0.000 0.186 253 N C 1.469 176.945 175.510 -0.057 0.000 1.110 253 N CA 0.713 53.610 53.050 -0.254 0.000 0.912 253 N CB -0.062 38.251 38.487 -0.290 0.000 0.968 253 N HN 0.380 nan 8.380 nan 0.000 0.448 254 K N -0.472 119.933 120.400 0.007 0.000 2.439 254 K HA 0.065 4.377 4.320 -0.013 0.000 0.197 254 K C -0.108 176.563 176.600 0.118 0.000 1.041 254 K CA 0.428 56.760 56.287 0.075 0.000 0.970 254 K CB 0.357 32.953 32.500 0.160 0.000 0.773 254 K HN 0.263 nan 8.250 nan 0.000 0.479 255 I N 1.894 122.547 120.570 0.138 0.000 2.304 255 I HA 0.135 4.297 4.170 -0.013 0.000 0.291 255 I C -0.320 175.913 176.117 0.193 0.000 1.018 255 I CA -0.155 61.256 61.300 0.185 0.000 1.260 255 I CB 0.976 39.091 38.000 0.190 0.000 1.390 255 I HN -0.075 nan 8.210 nan 0.000 0.475 256 M N 7.723 127.376 119.600 0.088 0.000 2.167 256 M HA 0.512 4.984 4.480 -0.013 0.000 0.333 256 M C -0.852 175.448 176.300 0.001 0.000 1.030 256 M CA -0.392 54.923 55.300 0.025 0.000 0.963 256 M CB 1.745 34.293 32.600 -0.087 0.000 1.589 256 M HN 0.366 nan 8.290 nan 0.000 0.431 257 I N 2.795 123.341 120.570 -0.040 0.000 2.362 257 I HA 0.278 4.440 4.170 -0.013 0.000 0.289 257 I C -0.162 175.935 176.117 -0.033 0.000 0.994 257 I CA -0.663 60.595 61.300 -0.069 0.000 1.158 257 I CB 1.459 39.347 38.000 -0.187 0.000 1.315 257 I HN 0.628 nan 8.210 nan 0.000 0.451 258 N N 5.571 124.258 118.700 -0.021 0.000 2.472 258 N HA 0.295 5.027 4.740 -0.013 0.000 0.277 258 N C 0.408 175.918 175.510 0.000 0.000 1.081 258 N CA -0.323 52.720 53.050 -0.012 0.000 0.973 258 N CB 0.924 39.398 38.487 -0.022 0.000 1.105 258 N HN 0.466 nan 8.380 nan 0.000 0.470 259 R N 0.812 121.318 120.500 0.009 0.000 2.419 259 R HA 0.090 4.423 4.340 -0.013 0.000 0.235 259 R C 0.307 176.623 176.300 0.026 0.000 0.899 259 R CA -0.004 56.111 56.100 0.025 0.000 1.048 259 R CB -0.013 30.301 30.300 0.023 0.000 1.182 259 R HN 0.712 nan 8.270 nan 0.000 0.544 260 T N -0.855 113.707 114.554 0.014 0.000 2.868 260 T HA 0.227 4.569 4.350 -0.013 0.000 0.292 260 T C 0.540 175.246 174.700 0.010 0.000 1.028 260 T CA -0.504 61.602 62.100 0.011 0.000 1.059 260 T CB 1.723 70.594 68.868 0.006 0.000 0.991 260 T HN -0.142 nan 8.240 nan 0.000 0.531 261 V N 4.134 124.054 119.914 0.010 0.000 2.775 261 V HA 0.343 4.456 4.120 -0.013 0.000 0.299 261 V C 0.715 176.807 176.094 -0.003 0.000 1.062 261 V CA -0.849 61.455 62.300 0.006 0.000 1.063 261 V CB 0.184 32.015 31.823 0.013 0.000 0.994 261 V HN 0.995 nan 8.190 nan 0.000 0.483 262 L N 4.864 126.080 121.223 -0.011 0.000 2.559 262 L HA 0.393 4.726 4.340 -0.013 0.000 0.282 262 L C 0.190 177.054 176.870 -0.009 0.000 1.232 262 L CA 0.311 55.141 54.840 -0.017 0.000 0.885 262 L CB -0.043 42.003 42.059 -0.023 0.000 1.131 262 L HN 0.758 nan 8.230 nan 0.000 0.498 263 T N -1.075 113.475 114.554 -0.007 0.000 2.829 263 T HA 0.270 4.612 4.350 -0.013 0.000 0.280 263 T C 0.499 175.199 174.700 0.001 0.000 0.999 263 T CA -0.620 61.478 62.100 -0.002 0.000 0.983 263 T CB 1.680 70.550 68.868 0.003 0.000 0.968 263 T HN 0.654 nan 8.240 nan 0.000 0.446 264 D N 1.278 121.680 120.400 0.003 0.000 2.239 264 D HA -0.154 4.479 4.640 -0.013 0.000 0.202 264 D C 1.867 178.186 176.300 0.033 0.000 0.993 264 D CA 1.584 55.594 54.000 0.017 0.000 0.874 264 D CB 0.160 40.968 40.800 0.013 0.000 0.922 264 D HN 0.939 nan 8.370 nan 0.000 0.464 265 E N -0.951 119.264 120.200 0.026 0.000 2.474 265 E HA 0.037 4.380 4.350 -0.013 0.000 0.194 265 E C 1.691 178.306 176.600 0.025 0.000 1.041 265 E CA -0.072 56.348 56.400 0.033 0.000 0.874 265 E CB 0.215 29.935 29.700 0.033 0.000 0.914 265 E HN -0.016 nan 8.360 nan 0.000 0.498 266 R N 1.006 121.512 120.500 0.010 0.000 2.073 266 R HA 0.021 4.353 4.340 -0.013 0.000 0.229 266 R C 2.310 178.593 176.300 -0.027 0.000 1.120 266 R CA 0.805 56.901 56.100 -0.007 0.000 0.967 266 R CB -0.948 29.343 30.300 -0.015 0.000 0.862 266 R HN 0.142 nan 8.270 nan 0.000 0.436 267 V N 2.031 121.931 119.914 -0.024 0.000 2.287 267 V HA -0.259 3.853 4.120 -0.013 0.000 0.248 267 V C 1.686 177.786 176.094 0.009 0.000 1.053 267 V CA 2.185 64.451 62.300 -0.057 0.000 1.027 267 V CB -0.464 31.363 31.823 0.006 0.000 0.646 267 V HN 0.193 nan 8.190 nan 0.000 0.447 268 D N -0.922 119.550 120.400 0.120 0.000 2.117 268 D HA -0.194 4.439 4.640 -0.013 0.000 0.197 268 D C 2.069 178.447 176.300 0.131 0.000 0.987 268 D CA 1.398 55.513 54.000 0.193 0.000 0.829 268 D CB -0.268 40.609 40.800 0.129 0.000 0.961 268 D HN 0.323 nan 8.370 nan 0.000 0.460 269 M N -0.442 119.193 119.600 0.059 0.000 2.080 269 M HA -0.184 4.288 4.480 -0.013 0.000 0.260 269 M C 1.911 178.214 176.300 0.004 0.000 1.068 269 M CA 1.184 56.504 55.300 0.034 0.000 1.109 269 M CB 0.015 32.625 32.600 0.016 0.000 1.342 269 M HN -0.019 nan 8.290 nan 0.000 0.405 270 M N -1.202 118.361 119.600 -0.062 0.000 2.080 270 M HA -0.231 4.241 4.480 -0.013 0.000 0.260 270 M C 2.121 178.354 176.300 -0.112 0.000 1.068 270 M CA 1.985 57.202 55.300 -0.138 0.000 1.109 270 M CB -1.436 31.002 32.600 -0.269 0.000 1.342 270 M HN 0.272 nan 8.290 nan 0.000 0.405 271 Y N 0.732 121.025 120.300 -0.013 0.000 2.181 271 Y HA -0.151 4.393 4.550 -0.011 0.000 0.288 271 Y C 2.415 178.299 175.900 -0.026 0.000 1.146 271 Y CA 1.145 59.235 58.100 -0.017 0.000 1.164 271 Y CB -1.035 37.423 38.460 -0.003 0.000 0.982 271 Y HN 0.388 nan 8.280 nan 0.000 0.515 272 N N -0.353 118.432 118.700 0.141 0.000 2.223 272 N HA -0.142 4.590 4.740 -0.013 0.000 0.185 272 N C 1.912 177.430 175.510 0.012 0.000 1.016 272 N CA 1.197 54.286 53.050 0.065 0.000 0.863 272 N CB -0.230 38.293 38.487 0.060 0.000 0.983 272 N HN 0.363 nan 8.380 nan 0.000 0.429 273 A N 0.533 123.352 122.820 -0.002 0.000 2.016 273 A HA 0.021 4.333 4.320 -0.013 0.000 0.217 273 A C 1.433 178.981 177.584 -0.059 0.000 1.162 273 A CA 0.370 52.388 52.037 -0.033 0.000 0.662 273 A CB -0.144 18.837 19.000 -0.032 0.000 0.812 273 A HN 0.282 nan 8.150 nan 0.000 0.450 274 C N -0.583 118.680 119.300 -0.062 0.000 2.345 274 C HA 0.386 4.838 4.460 -0.013 0.000 0.369 274 C C 1.171 176.076 174.990 -0.142 0.000 1.273 274 C CA -0.481 58.472 59.018 -0.108 0.000 2.310 274 C CB 0.729 28.410 27.740 -0.098 0.000 2.219 274 C HN 0.600 nan 8.230 nan 0.000 0.587 275 D N -0.553 119.703 120.400 -0.239 0.000 2.422 275 D HA 0.150 4.783 4.640 -0.013 0.000 0.218 275 D C -0.475 175.607 176.300 -0.364 0.000 1.047 275 D CA 0.960 54.785 54.000 -0.292 0.000 0.885 275 D CB 0.647 41.233 40.800 -0.358 0.000 1.035 275 D HN 0.275 nan 8.370 nan 0.000 0.502 276 V N 2.653 122.320 119.914 -0.412 0.000 2.623 276 V HA 0.264 4.377 4.120 -0.013 0.000 0.304 276 V C -0.523 175.515 176.094 -0.094 0.000 1.054 276 V CA -0.845 61.242 62.300 -0.356 0.000 0.882 276 V CB 2.828 34.318 31.823 -0.555 0.000 1.002 276 V HN -0.077 nan 8.190 nan 0.000 0.424 277 I N 4.818 125.378 120.570 -0.017 0.000 2.385 277 I HA 0.572 4.734 4.170 -0.013 0.000 0.294 277 I C -0.106 176.101 176.117 0.149 0.000 0.988 277 I CA -0.535 60.820 61.300 0.092 0.000 1.265 277 I CB 1.547 39.613 38.000 0.111 0.000 1.388 277 I HN 0.284 nan 8.210 nan 0.000 0.480 278 V N 5.729 125.753 119.914 0.184 0.000 2.638 278 V HA 0.476 4.588 4.120 -0.013 0.000 0.306 278 V C -0.317 175.833 176.094 0.093 0.000 1.052 278 V CA -0.678 61.751 62.300 0.215 0.000 0.885 278 V CB 2.309 34.397 31.823 0.441 0.000 0.999 278 V HN 0.768 nan 8.190 nan 0.000 0.424 279 N N 2.842 121.593 118.700 0.086 0.000 2.519 279 N HA 0.325 5.058 4.740 -0.013 0.000 0.286 279 N C -0.196 175.346 175.510 0.053 0.000 1.079 279 N CA -0.524 52.555 53.050 0.047 0.000 0.878 279 N CB 1.769 40.290 38.487 0.057 0.000 1.375 279 N HN 0.843 nan 8.380 nan 0.000 0.514 280 C N 1.755 121.081 119.300 0.044 0.000 2.548 280 C HA 0.477 4.929 4.460 -0.013 0.000 0.297 280 C C 1.255 176.259 174.990 0.024 0.000 1.422 280 C CA -0.819 58.221 59.018 0.037 0.000 1.785 280 C CB -2.181 25.591 27.740 0.055 0.000 2.593 280 C HN 0.610 nan 8.230 nan 0.000 0.545 281 S N 0.652 116.370 115.700 0.031 0.000 2.626 281 S HA 0.303 4.766 4.470 -0.013 0.000 0.257 281 S C 0.956 175.564 174.600 0.014 0.000 1.288 281 S CA 0.501 58.721 58.200 0.034 0.000 0.980 281 S CB 0.911 64.141 63.200 0.051 0.000 0.975 281 S HN 0.405 nan 8.310 nan 0.000 0.577 282 S N -0.390 115.322 115.700 0.021 0.000 2.456 282 S HA 0.426 4.889 4.470 -0.013 0.000 0.224 282 S C 0.635 175.249 174.600 0.024 0.000 1.035 282 S CA 0.352 58.545 58.200 -0.011 0.000 0.940 282 S CB -0.264 62.950 63.200 0.024 0.000 0.799 282 S HN 1.162 nan 8.310 nan 0.000 0.508 283 G N 0.589 109.442 108.800 0.089 0.000 2.742 283 G HA2 0.583 4.536 3.960 -0.013 0.000 0.296 283 G HA3 0.583 4.536 3.960 -0.013 0.000 0.296 283 G C -2.069 172.943 174.900 0.187 0.000 1.436 283 G CA -0.426 44.777 45.100 0.172 0.000 0.928 283 G HN 0.006 nan 8.290 nan 0.000 0.520 284 E N 0.646 121.007 120.200 0.268 0.000 2.278 284 E HA 0.434 4.776 4.350 -0.013 0.000 0.272 284 E C 0.875 177.724 176.600 0.415 0.000 0.890 284 E CA -0.333 56.223 56.400 0.259 0.000 0.770 284 E CB 1.904 31.712 29.700 0.180 0.000 1.212 284 E HN 0.593 nan 8.360 nan 0.000 0.415 285 G N 2.122 111.119 108.800 0.329 0.000 2.556 285 G HA2 -0.232 3.721 3.960 -0.013 0.000 0.215 285 G HA3 -0.232 3.721 3.960 -0.013 0.000 0.215 285 G C 1.115 176.310 174.900 0.492 0.000 1.258 285 G CA 0.569 45.877 45.100 0.348 0.000 0.811 285 G HN 0.492 nan 8.290 nan 0.000 0.557 286 F N 0.808 120.875 119.950 0.196 0.000 2.437 286 F HA 0.371 4.889 4.527 -0.015 0.000 0.288 286 F C 1.418 177.245 175.800 0.045 0.000 1.085 286 F CA 1.091 59.142 58.000 0.085 0.000 1.430 286 F CB 0.646 39.644 39.000 -0.004 0.000 1.120 286 F HN 0.484 nan 8.300 nan 0.000 0.556 287 G N 2.180 110.950 108.800 -0.051 0.000 2.871 287 G HA2 -0.234 3.719 3.960 -0.013 0.000 0.262 287 G HA3 -0.234 3.719 3.960 -0.013 0.000 0.262 287 G C -0.057 174.702 174.900 -0.235 0.000 1.126 287 G CA 0.228 45.229 45.100 -0.165 0.000 1.130 287 G HN 0.567 nan 8.290 nan 0.000 0.549 288 L N 0.737 122.009 121.223 0.082 0.000 2.117 288 L HA 0.388 4.720 4.340 -0.013 0.000 0.200 288 L C 2.208 179.144 176.870 0.110 0.000 1.110 288 L CA 1.462 56.429 54.840 0.212 0.000 0.774 288 L CB -0.162 42.084 42.059 0.312 0.000 0.934 288 L HN 0.522 nan 8.230 nan 0.000 0.456 289 C N 1.420 120.795 119.300 0.125 0.000 3.031 289 C HA 0.395 4.847 4.460 -0.013 0.000 0.489 289 C C 1.331 176.405 174.990 0.141 0.000 1.020 289 C CA 0.650 59.759 59.018 0.151 0.000 1.104 289 C CB -2.408 25.419 27.740 0.145 0.000 1.470 289 C HN 0.843 nan 8.230 nan 0.000 0.583 290 S N 0.395 116.149 115.700 0.090 0.000 6.814 290 S HA -0.006 4.456 4.470 -0.013 0.000 0.074 290 S C 1.611 176.227 174.600 0.026 0.000 1.323 290 S CA 0.569 58.817 58.200 0.079 0.000 1.268 290 S CB -0.974 62.283 63.200 0.094 0.000 1.647 290 S HN 0.677 nan 8.310 nan 0.000 0.540 291 A N 1.777 124.638 122.820 0.067 0.000 2.093 291 A HA -0.106 4.206 4.320 -0.013 0.000 0.222 291 A C 1.874 179.430 177.584 -0.047 0.000 1.162 291 A CA 2.203 54.298 52.037 0.097 0.000 0.655 291 A CB -1.127 17.709 19.000 -0.274 0.000 0.805 291 A HN 0.767 nan 8.150 nan 0.000 0.461 292 E N -0.982 119.109 120.200 -0.182 0.000 2.118 292 E HA -0.139 4.203 4.350 -0.013 0.000 0.195 292 E C 1.895 178.195 176.600 -0.501 0.000 0.992 292 E CA 1.232 57.396 56.400 -0.393 0.000 0.804 292 E CB -0.290 29.038 29.700 -0.620 0.000 0.741 292 E HN 0.586 nan 8.360 nan 0.000 0.458 293 G N -0.778 107.746 108.800 -0.460 0.000 2.939 293 G HA2 0.078 4.030 3.960 -0.013 0.000 0.210 293 G HA3 0.078 4.030 3.960 -0.013 0.000 0.210 293 G C 1.408 176.268 174.900 -0.067 0.000 1.160 293 G CA 0.402 45.346 45.100 -0.261 0.000 0.770 293 G HN 0.319 nan 8.290 nan 0.000 0.543 294 A N 0.992 123.815 122.820 0.004 0.000 1.933 294 A HA 0.012 4.324 4.320 -0.013 0.000 0.218 294 A C 2.597 180.226 177.584 0.075 0.000 1.175 294 A CA 2.040 54.140 52.037 0.106 0.000 0.628 294 A CB -0.620 18.559 19.000 0.299 0.000 0.814 294 A HN 0.710 nan 8.150 nan 0.000 0.444 295 V N -1.813 118.113 119.914 0.020 0.000 2.594 295 V HA -0.149 3.964 4.120 -0.013 0.000 0.253 295 V C 2.104 178.208 176.094 0.016 0.000 1.069 295 V CA 1.621 63.927 62.300 0.010 0.000 1.082 295 V CB -1.060 30.738 31.823 -0.043 0.000 0.680 295 V HN 0.475 nan 8.190 nan 0.000 0.469 296 L N 1.238 122.462 121.223 0.001 0.000 2.552 296 L HA 0.329 4.662 4.340 -0.013 0.000 0.227 296 L C 1.812 178.692 176.870 0.017 0.000 1.146 296 L CA 0.822 55.669 54.840 0.012 0.000 0.858 296 L CB -0.825 41.240 42.059 0.010 0.000 0.969 296 L HN 0.646 nan 8.230 nan 0.000 0.451 297 G N 0.825 109.640 108.800 0.025 0.000 2.182 297 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.248 297 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.248 297 G C -0.029 174.871 174.900 -0.000 0.000 1.042 297 G CA -0.086 45.030 45.100 0.027 0.000 0.775 297 G HN 0.225 nan 8.290 nan 0.000 0.501 298 K N 1.288 121.680 120.400 -0.013 0.000 2.234 298 K HA 0.523 4.835 4.320 -0.013 0.000 0.282 298 K C -1.723 174.824 176.600 -0.088 0.000 1.039 298 K CA -1.979 54.271 56.287 -0.061 0.000 0.928 298 K CB 1.230 33.706 32.500 -0.041 0.000 1.039 298 K HN 0.114 nan 8.250 nan 0.000 0.470 299 P HA 0.025 nan 4.420 nan 0.000 0.268 299 P C -0.862 176.277 177.300 -0.268 0.000 1.205 299 P CA 0.130 63.036 63.100 -0.325 0.000 0.771 299 P CB 0.586 31.717 31.700 -0.948 0.000 0.858 300 L N 3.300 124.466 121.223 -0.096 0.000 2.365 300 L HA 0.540 4.872 4.340 -0.013 0.000 0.273 300 L C 0.346 177.304 176.870 0.147 0.000 1.000 300 L CA -0.950 53.876 54.840 -0.024 0.000 0.819 300 L CB 1.710 43.682 42.059 -0.144 0.000 1.284 300 L HN 0.231 nan 8.230 nan 0.000 0.418 301 I N 4.492 125.168 120.570 0.177 0.000 2.362 301 I HA 0.457 4.619 4.170 -0.013 0.000 0.289 301 I C -0.398 175.782 176.117 0.104 0.000 0.994 301 I CA -0.435 60.985 61.300 0.200 0.000 1.158 301 I CB 1.442 39.565 38.000 0.205 0.000 1.315 301 I HN 0.479 nan 8.210 nan 0.000 0.451 302 I N 2.614 123.226 120.570 0.071 0.000 2.647 302 I HA 0.558 4.721 4.170 -0.013 0.000 0.295 302 I C 0.056 176.202 176.117 0.048 0.000 1.078 302 I CA -0.705 60.619 61.300 0.040 0.000 1.048 302 I CB 2.281 40.277 38.000 -0.006 0.000 1.239 302 I HN 0.506 nan 8.210 nan 0.000 0.421 303 S N 3.754 119.476 115.700 0.038 0.000 2.488 303 S HA 0.520 4.982 4.470 -0.013 0.000 0.278 303 S C 0.544 175.165 174.600 0.035 0.000 1.259 303 S CA -0.354 57.857 58.200 0.019 0.000 1.061 303 S CB 1.102 64.301 63.200 -0.002 0.000 0.910 303 S HN 1.023 nan 8.310 nan 0.000 0.491 304 A N 3.952 126.788 122.820 0.027 0.000 2.981 304 A HA 0.499 4.811 4.320 -0.013 0.000 0.280 304 A C 0.401 178.011 177.584 0.043 0.000 1.797 304 A CA -0.566 51.497 52.037 0.043 0.000 1.456 304 A CB -1.379 17.639 19.000 0.031 0.000 1.057 304 A HN 1.500 nan 8.150 nan 0.000 0.602 305 V N -0.623 119.324 119.914 0.054 0.000 2.876 305 V HA 0.933 5.045 4.120 -0.013 0.000 0.312 305 V C 0.806 176.950 176.094 0.083 0.000 1.085 305 V CA -0.216 62.124 62.300 0.067 0.000 0.945 305 V CB 0.648 32.500 31.823 0.047 0.000 1.017 305 V HN 1.940 nan 8.190 nan 0.000 0.428 306 G N 3.146 111.972 108.800 0.044 0.000 2.632 306 G HA2 -0.175 3.778 3.960 -0.013 0.000 0.322 306 G HA3 -0.175 3.778 3.960 -0.013 0.000 0.322 306 G C 1.073 175.923 174.900 -0.084 0.000 1.326 306 G CA 0.969 46.026 45.100 -0.072 0.000 0.986 306 G HN 2.121 nan 8.290 nan 0.000 0.541 307 G N -0.217 108.647 108.800 0.108 0.000 2.469 307 G HA2 0.137 4.089 3.960 -0.013 0.000 0.219 307 G HA3 0.137 4.089 3.960 -0.013 0.000 0.219 307 G C 2.236 177.149 174.900 0.022 0.000 1.150 307 G CA 3.236 48.385 45.100 0.081 0.000 0.763 307 G HN 1.898 nan 8.290 nan 0.000 0.561 308 A N 1.190 124.039 122.820 0.048 0.000 1.884 308 A HA -0.232 4.081 4.320 -0.013 0.000 0.219 308 A C 2.099 179.815 177.584 0.219 0.000 1.197 308 A CA 2.498 54.609 52.037 0.123 0.000 0.637 308 A CB -0.818 18.274 19.000 0.153 0.000 0.827 308 A HN 0.408 nan 8.150 nan 0.000 0.450 309 D N -0.431 120.044 120.400 0.125 0.000 2.149 309 D HA -0.153 4.480 4.640 -0.013 0.000 0.198 309 D C 1.461 177.804 176.300 0.072 0.000 0.990 309 D CA 1.652 55.710 54.000 0.097 0.000 0.839 309 D CB -0.216 40.606 40.800 0.036 0.000 0.948 309 D HN 0.498 nan 8.370 nan 0.000 0.460 310 D N -1.173 119.244 120.400 0.028 0.000 2.123 310 D HA -0.156 4.476 4.640 -0.013 0.000 0.200 310 D C 1.760 178.084 176.300 0.039 0.000 0.976 310 D CA 0.566 54.572 54.000 0.010 0.000 0.831 310 D CB -0.357 40.426 40.800 -0.028 0.000 0.974 310 D HN 0.336 nan 8.370 nan 0.000 0.469 311 Y N 0.697 120.917 120.300 -0.134 0.000 2.165 311 Y HA -0.166 4.380 4.550 -0.007 0.000 0.286 311 Y C 0.304 176.068 175.900 -0.228 0.000 1.155 311 Y CA 1.154 59.079 58.100 -0.292 0.000 1.164 311 Y CB -0.075 38.005 38.460 -0.633 0.000 0.978 311 Y HN -0.239 nan 8.280 nan 0.000 0.513 312 F N 0.220 120.260 119.950 0.150 0.000 2.420 312 F HA 0.511 5.030 4.527 -0.013 0.000 0.342 312 F C 0.127 175.802 175.800 -0.207 0.000 1.113 312 F CA -0.422 57.550 58.000 -0.047 0.000 1.059 312 F CB 1.651 40.657 39.000 0.009 0.000 1.128 312 F HN -0.268 nan 8.300 nan 0.000 0.475 313 S N 1.341 116.825 115.700 -0.360 0.000 3.148 313 S HA 0.291 4.754 4.470 -0.013 0.000 0.237 313 S C -0.244 174.171 174.600 -0.308 0.000 0.435 313 S CA -0.383 57.584 58.200 -0.388 0.000 0.566 313 S CB -0.475 62.651 63.200 -0.124 0.000 0.702 313 S HN 1.149 nan 8.310 nan 0.000 0.710 314 G N 2.147 110.729 108.800 -0.362 0.000 4.644 314 G HA2 0.495 4.447 3.960 -0.013 0.000 0.307 314 G HA3 0.495 4.447 3.960 -0.013 0.000 0.307 314 G C -0.105 174.694 174.900 -0.169 0.000 1.331 314 G CA 0.064 45.057 45.100 -0.178 0.000 1.059 314 G HN 0.818 nan 8.290 nan 0.000 0.590 315 D N -0.486 119.816 120.400 -0.164 0.000 2.718 315 D HA -0.179 4.454 4.640 -0.013 0.000 0.242 315 D C 1.617 177.826 176.300 -0.153 0.000 1.123 315 D CA 1.141 55.076 54.000 -0.107 0.000 0.690 315 D CB -1.380 39.376 40.800 -0.073 0.000 1.059 315 D HN 0.594 nan 8.370 nan 0.000 0.429 316 C N -2.572 116.623 119.300 -0.175 0.000 2.735 316 C HA 0.520 4.972 4.460 -0.013 0.000 0.271 316 C C 1.118 176.162 174.990 0.090 0.000 1.281 316 C CA -0.368 58.562 59.018 -0.148 0.000 1.719 316 C CB -0.063 27.575 27.740 -0.170 0.000 2.024 316 C HN 0.242 nan 8.230 nan 0.000 0.566 317 V N -0.649 119.340 119.914 0.124 0.000 3.001 317 V HA 0.430 4.542 4.120 -0.013 0.000 0.314 317 V C -1.543 174.683 176.094 0.220 0.000 1.099 317 V CA -0.766 61.615 62.300 0.135 0.000 0.989 317 V CB 2.381 34.031 31.823 -0.287 0.000 1.040 317 V HN 0.422 nan 8.190 nan 0.000 0.434 318 Y N 3.671 124.018 120.300 0.078 0.000 2.454 318 Y HA 0.449 4.991 4.550 -0.012 0.000 0.345 318 Y C 0.364 176.214 175.900 -0.082 0.000 0.970 318 Y CA -0.198 57.855 58.100 -0.078 0.000 1.204 318 Y CB 0.464 38.834 38.460 -0.150 0.000 1.122 318 Y HN 0.472 nan 8.280 nan 0.000 0.514 319 K N 7.046 127.423 120.400 -0.039 0.000 2.159 319 K HA 0.518 4.830 4.320 -0.013 0.000 0.266 319 K C -1.209 175.396 176.600 0.009 0.000 0.975 319 K CA -0.589 55.697 56.287 -0.002 0.000 0.865 319 K CB 1.592 34.060 32.500 -0.054 0.000 1.087 319 K HN 0.636 nan 8.250 nan 0.000 0.446 320 I N 3.164 123.764 120.570 0.051 0.000 2.436 320 I HA 0.250 4.412 4.170 -0.013 0.000 0.289 320 I C -0.170 175.945 176.117 -0.004 0.000 1.010 320 I CA -0.844 60.473 61.300 0.028 0.000 1.098 320 I CB 1.718 39.737 38.000 0.033 0.000 1.266 320 I HN 0.308 nan 8.210 nan 0.000 0.434 321 K N 6.358 126.750 120.400 -0.012 0.000 2.218 321 K HA 0.354 4.667 4.320 -0.013 0.000 0.276 321 K C -2.400 174.182 176.600 -0.031 0.000 1.022 321 K CA -1.559 54.726 56.287 -0.003 0.000 0.946 321 K CB 0.474 32.984 32.500 0.017 0.000 1.000 321 K HN 0.205 nan 8.250 nan 0.000 0.468 322 P HA 0.004 nan 4.420 nan 0.000 0.265 322 P C -0.262 176.992 177.300 -0.076 0.000 1.193 322 P CA 0.289 63.276 63.100 -0.187 0.000 0.765 322 P CB 0.713 32.118 31.700 -0.491 0.000 0.823 323 S N 0.848 116.496 115.700 -0.086 0.000 2.524 323 S HA 0.384 4.846 4.470 -0.013 0.000 0.216 323 S C 0.598 175.209 174.600 0.018 0.000 0.987 323 S CA 0.396 58.590 58.200 -0.011 0.000 0.909 323 S CB 0.108 63.295 63.200 -0.022 0.000 0.781 323 S HN 0.695 nan 8.310 nan 0.000 0.521 324 A N 0.112 122.887 122.820 -0.076 0.000 2.610 324 A HA 0.719 5.032 4.320 -0.013 0.000 0.291 324 A C -2.333 175.161 177.584 -0.149 0.000 1.086 324 A CA -0.760 51.295 52.037 0.032 0.000 0.677 324 A CB 0.806 19.827 19.000 0.035 0.000 1.278 324 A HN 0.323 nan 8.150 nan 0.000 0.414 325 W N 0.139 121.461 121.300 0.037 0.000 2.819 325 W HA 0.705 5.356 4.660 -0.014 0.000 0.337 325 W C -0.204 176.346 176.519 0.052 0.000 1.077 325 W CA -0.266 57.108 57.345 0.049 0.000 1.226 325 W CB 1.728 31.219 29.460 0.051 0.000 1.419 325 W HN 0.772 nan 8.180 nan 0.000 0.502 326 I N -0.510 120.212 120.570 0.252 0.000 3.074 326 I HA 0.733 4.896 4.170 -0.013 0.000 0.310 326 I C -0.193 176.042 176.117 0.196 0.000 1.153 326 I CA -1.137 60.272 61.300 0.181 0.000 0.993 326 I CB 1.984 40.050 38.000 0.110 0.000 1.237 326 I HN 0.206 nan 8.210 nan 0.000 0.443 327 S N 1.496 117.287 115.700 0.151 0.000 2.565 327 S HA 0.444 4.906 4.470 -0.013 0.000 0.274 327 S C 0.072 174.743 174.600 0.119 0.000 1.309 327 S CA -0.363 57.921 58.200 0.140 0.000 1.043 327 S CB 1.314 64.580 63.200 0.111 0.000 0.939 327 S HN 0.529 nan 8.310 nan 0.000 0.504 328 V N 4.251 124.239 119.914 0.122 0.000 3.176 328 V HA 0.164 4.276 4.120 -0.013 0.000 0.332 328 V C 0.704 176.849 176.094 0.085 0.000 1.414 328 V CA -0.176 62.185 62.300 0.102 0.000 1.133 328 V CB 0.245 32.137 31.823 0.116 0.000 1.088 328 V HN 0.851 nan 8.190 nan 0.000 0.473 329 D N 1.730 122.180 120.400 0.083 0.000 2.271 329 D HA -0.193 4.439 4.640 -0.013 0.000 0.207 329 D C 1.725 178.054 176.300 0.048 0.000 0.983 329 D CA 1.689 55.727 54.000 0.064 0.000 0.878 329 D CB 0.005 40.839 40.800 0.058 0.000 0.920 329 D HN 0.665 nan 8.370 nan 0.000 0.479 330 D N 0.246 120.675 120.400 0.047 0.000 2.347 330 D HA -0.117 4.515 4.640 -0.013 0.000 0.215 330 D C 1.782 178.098 176.300 0.028 0.000 0.976 330 D CA 0.237 54.258 54.000 0.035 0.000 0.884 330 D CB -0.249 40.572 40.800 0.035 0.000 0.915 330 D HN 0.130 nan 8.370 nan 0.000 0.526 331 R N -0.164 120.356 120.500 0.033 0.000 2.093 331 R HA 0.066 4.399 4.340 -0.013 0.000 0.224 331 R C 0.090 176.403 176.300 0.022 0.000 1.101 331 R CA 0.780 56.895 56.100 0.024 0.000 0.979 331 R CB 0.247 30.567 30.300 0.033 0.000 0.877 331 R HN 0.186 nan 8.270 nan 0.000 0.441 332 D N -3.364 117.053 120.400 0.030 0.000 2.599 332 D HA 0.149 4.781 4.640 -0.013 0.000 0.252 332 D C 0.127 176.446 176.300 0.030 0.000 1.232 332 D CA -0.234 53.785 54.000 0.031 0.000 0.819 332 D CB 1.795 42.620 40.800 0.041 0.000 1.401 332 D HN 0.057 nan 8.370 nan 0.000 0.429 333 G N 0.354 109.170 108.800 0.027 0.000 2.484 333 G HA2 -0.084 3.868 3.960 -0.013 0.000 0.218 333 G HA3 -0.084 3.868 3.960 -0.013 0.000 0.218 333 G C 1.533 176.448 174.900 0.026 0.000 1.130 333 G CA 0.707 45.820 45.100 0.021 0.000 0.784 333 G HN 0.551 nan 8.290 nan 0.000 0.543 334 I N -1.707 118.885 120.570 0.036 0.000 2.494 334 I HA 0.374 4.537 4.170 -0.013 0.000 0.250 334 I C 1.468 177.624 176.117 0.065 0.000 1.112 334 I CA 0.774 62.101 61.300 0.045 0.000 1.438 334 I CB -0.544 37.483 38.000 0.046 0.000 1.111 334 I HN 0.295 nan 8.210 nan 0.000 0.431 335 G N 0.973 109.816 108.800 0.072 0.000 2.641 335 G HA2 0.154 4.106 3.960 -0.013 0.000 0.254 335 G HA3 0.154 4.106 3.960 -0.013 0.000 0.254 335 G C 0.198 175.176 174.900 0.130 0.000 1.315 335 G CA -0.030 45.124 45.100 0.091 0.000 0.907 335 G HN 1.646 nan 8.290 nan 0.000 0.572 336 G N -2.014 106.876 108.800 0.150 0.000 2.278 336 G HA2 0.561 4.514 3.960 -0.013 0.000 0.265 336 G HA3 0.561 4.514 3.960 -0.013 0.000 0.265 336 G C -0.410 174.619 174.900 0.214 0.000 1.329 336 G CA 0.157 45.379 45.100 0.203 0.000 1.017 336 G HN 2.421 nan 8.290 nan 0.000 0.472 337 I N -2.546 118.190 120.570 0.275 0.000 2.740 337 I HA 0.978 5.141 4.170 -0.013 0.000 0.303 337 I C -0.596 175.790 176.117 0.448 0.000 1.044 337 I CA -0.899 60.601 61.300 0.334 0.000 1.064 337 I CB 2.355 40.555 38.000 0.333 0.000 1.249 337 I HN 0.669 nan 8.210 nan 0.000 0.433 338 E N 2.032 122.478 120.200 0.409 0.000 2.413 338 E HA 0.584 4.926 4.350 -0.013 0.000 0.277 338 E C -1.043 175.389 176.600 -0.280 0.000 0.958 338 E CA -1.120 55.391 56.400 0.185 0.000 0.779 338 E CB 2.469 32.231 29.700 0.103 0.000 1.278 338 E HN 0.952 nan 8.360 nan 0.000 0.456 339 G N 1.201 109.481 108.800 -0.867 0.000 2.343 339 G HA2 0.577 4.529 3.960 -0.013 0.000 0.319 339 G HA3 0.577 4.529 3.960 -0.013 0.000 0.319 339 G C -0.960 173.564 174.900 -0.626 0.000 1.126 339 G CA -0.273 43.956 45.100 -1.450 0.000 0.889 339 G HN 0.186 nan 8.290 nan 0.000 0.457 340 I N 2.562 122.846 120.570 -0.477 0.000 2.378 340 I HA 0.335 4.498 4.170 -0.013 0.000 0.291 340 I C 0.648 176.647 176.117 -0.197 0.000 0.992 340 I CA -0.930 60.229 61.300 -0.234 0.000 1.154 340 I CB 1.787 39.704 38.000 -0.138 0.000 1.315 340 I HN 0.567 nan 8.210 nan 0.000 0.448 341 I N 1.541 122.028 120.570 -0.138 0.000 2.764 341 I HA 0.426 4.588 4.170 -0.013 0.000 0.294 341 I C 0.051 176.115 176.117 -0.089 0.000 1.045 341 I CA -0.521 60.715 61.300 -0.107 0.000 1.340 341 I CB 0.642 38.590 38.000 -0.086 0.000 1.436 341 I HN 0.419 nan 8.210 nan 0.000 0.567 342 D N 3.633 123.987 120.400 -0.077 0.000 2.343 342 D HA 0.033 4.665 4.640 -0.013 0.000 0.255 342 D C 0.916 177.160 176.300 -0.094 0.000 1.187 342 D CA -0.112 53.845 54.000 -0.072 0.000 0.875 342 D CB 1.617 42.385 40.800 -0.054 0.000 1.136 342 D HN 0.571 nan 8.370 nan 0.000 0.469 343 V N 4.554 124.410 119.914 -0.096 0.000 2.277 343 V HA -0.311 3.802 4.120 -0.013 0.000 0.253 343 V C 1.240 177.251 176.094 -0.138 0.000 1.067 343 V CA 2.408 64.634 62.300 -0.122 0.000 1.047 343 V CB -0.231 31.529 31.823 -0.106 0.000 0.649 343 V HN 0.603 nan 8.190 nan 0.000 0.447 344 D N -0.351 119.990 120.400 -0.099 0.000 2.218 344 D HA -0.137 4.495 4.640 -0.013 0.000 0.204 344 D C 1.852 178.094 176.300 -0.095 0.000 0.976 344 D CA 1.533 55.482 54.000 -0.085 0.000 0.853 344 D CB -0.393 40.374 40.800 -0.055 0.000 0.939 344 D HN 0.568 nan 8.370 nan 0.000 0.481 345 D N 0.352 120.693 120.400 -0.099 0.000 2.178 345 D HA -0.065 4.568 4.640 -0.013 0.000 0.202 345 D C 2.215 178.402 176.300 -0.189 0.000 0.974 345 D CA 0.118 54.062 54.000 -0.092 0.000 0.841 345 D CB -0.169 40.597 40.800 -0.056 0.000 0.953 345 D HN 0.209 nan 8.370 nan 0.000 0.478 346 L N 0.408 121.456 121.223 -0.291 0.000 2.056 346 L HA -0.138 4.194 4.340 -0.013 0.000 0.207 346 L C 2.255 178.629 176.870 -0.826 0.000 1.078 346 L CA 0.691 55.185 54.840 -0.576 0.000 0.749 346 L CB -0.105 41.598 42.059 -0.594 0.000 0.901 346 L HN -0.068 nan 8.230 nan 0.000 0.433 347 V N 0.272 119.900 119.914 -0.476 0.000 2.250 347 V HA -0.373 3.739 4.120 -0.013 0.000 0.250 347 V C 2.312 178.388 176.094 -0.030 0.000 1.060 347 V CA 2.298 64.500 62.300 -0.163 0.000 1.030 347 V CB -0.669 31.157 31.823 0.005 0.000 0.643 347 V HN 0.503 nan 8.190 nan 0.000 0.445 348 E N 0.069 120.233 120.200 -0.061 0.000 2.118 348 E HA -0.227 4.116 4.350 -0.013 0.000 0.195 348 E C 2.274 178.824 176.600 -0.083 0.000 0.992 348 E CA 1.396 57.802 56.400 0.010 0.000 0.804 348 E CB -0.385 29.327 29.700 0.021 0.000 0.741 348 E HN 0.640 nan 8.360 nan 0.000 0.458 349 A N 0.621 123.218 122.820 -0.372 0.000 1.898 349 A HA -0.133 4.179 4.320 -0.013 0.000 0.216 349 A C 1.963 179.401 177.584 -0.243 0.000 1.181 349 A CA 0.983 52.541 52.037 -0.797 0.000 0.620 349 A CB -0.824 17.582 19.000 -0.990 0.000 0.819 349 A HN 0.240 nan 8.150 nan 0.000 0.442 350 F N 0.033 119.874 119.950 -0.181 0.000 2.134 350 F HA -0.193 4.327 4.527 -0.013 0.000 0.299 350 F C 2.999 178.820 175.800 0.034 0.000 1.097 350 F CA 1.277 59.139 58.000 -0.230 0.000 1.264 350 F CB -0.358 38.186 39.000 -0.761 0.000 1.001 350 F HN 0.368 nan 8.300 nan 0.000 0.479 351 T N -0.820 113.978 114.554 0.406 0.000 2.995 351 T HA -0.217 4.125 4.350 -0.013 0.000 0.269 351 T C 1.688 176.507 174.700 0.198 0.000 1.091 351 T CA 0.768 63.104 62.100 0.393 0.000 1.128 351 T CB -0.676 68.410 68.868 0.363 0.000 0.891 351 T HN 0.258 nan 8.240 nan 0.000 0.492 352 F N 0.750 120.669 119.950 -0.052 0.000 2.171 352 F HA 0.134 4.652 4.527 -0.014 0.000 0.300 352 F C 1.142 176.834 175.800 -0.181 0.000 1.090 352 F CA 1.105 58.980 58.000 -0.209 0.000 1.293 352 F CB -0.131 38.618 39.000 -0.418 0.000 1.013 352 F HN 0.216 nan 8.300 nan 0.000 0.486 353 F N 0.678 120.731 119.950 0.171 0.000 2.727 353 F HA 0.168 4.686 4.527 -0.014 0.000 0.302 353 F C 2.019 177.853 175.800 0.056 0.000 1.097 353 F CA -0.018 58.034 58.000 0.086 0.000 1.330 353 F CB -0.819 38.272 39.000 0.152 0.000 1.084 353 F HN -0.004 nan 8.300 nan 0.000 0.578 354 K N 0.040 120.601 120.400 0.268 0.000 2.283 354 K HA -0.137 4.175 4.320 -0.013 0.000 0.202 354 K C 0.129 176.754 176.600 0.041 0.000 1.048 354 K CA 0.957 57.336 56.287 0.154 0.000 0.948 354 K CB -0.155 32.464 32.500 0.199 0.000 0.742 354 K HN 0.000 nan 8.250 nan 0.000 0.458 355 D N 2.347 122.747 120.400 -0.001 0.000 2.336 355 D HA -0.025 4.608 4.640 -0.013 0.000 0.249 355 D C 0.676 176.966 176.300 -0.017 0.000 1.213 355 D CA -0.264 53.706 54.000 -0.050 0.000 0.870 355 D CB 1.362 42.076 40.800 -0.144 0.000 1.076 355 D HN 0.399 nan 8.370 nan 0.000 0.483 356 E N 3.462 123.651 120.200 -0.017 0.000 2.265 356 E HA -0.254 4.088 4.350 -0.013 0.000 0.196 356 E C 1.541 178.146 176.600 0.009 0.000 0.996 356 E CA 1.156 57.549 56.400 -0.012 0.000 0.832 356 E CB -0.008 29.675 29.700 -0.028 0.000 0.756 356 E HN 0.425 nan 8.360 nan 0.000 0.491 357 K N 0.498 120.898 120.400 -0.001 0.000 2.097 357 K HA -0.157 4.156 4.320 -0.013 0.000 0.206 357 K C 1.587 178.223 176.600 0.059 0.000 1.049 357 K CA 1.592 57.888 56.287 0.015 0.000 0.933 357 K CB -0.010 32.486 32.500 -0.006 0.000 0.717 357 K HN 0.116 nan 8.250 nan 0.000 0.442 358 N N 0.708 119.428 118.700 0.033 0.000 2.216 358 N HA -0.079 4.654 4.740 -0.013 0.000 0.183 358 N C 1.666 177.441 175.510 0.442 0.000 1.017 358 N CA 0.896 54.042 53.050 0.159 0.000 0.861 358 N CB -0.110 38.186 38.487 -0.318 0.000 0.986 358 N HN 0.238 nan 8.380 nan 0.000 0.428 359 R N 1.235 121.896 120.500 0.269 0.000 2.083 359 R HA -0.066 4.267 4.340 -0.013 0.000 0.237 359 R C 2.159 178.500 176.300 0.068 0.000 1.137 359 R CA 1.034 57.162 56.100 0.046 0.000 0.951 359 R CB -0.179 30.066 30.300 -0.091 0.000 0.851 359 R HN 0.228 nan 8.270 nan 0.000 0.434 360 K N 0.830 121.278 120.400 0.079 0.000 2.009 360 K HA -0.237 4.076 4.320 -0.013 0.000 0.210 360 K C 2.097 178.761 176.600 0.108 0.000 1.049 360 K CA 1.873 58.199 56.287 0.065 0.000 0.929 360 K CB -0.037 32.491 32.500 0.047 0.000 0.714 360 K HN -0.030 nan 8.250 nan 0.000 0.440 361 E N -0.181 120.122 120.200 0.171 0.000 2.077 361 E HA -0.182 4.160 4.350 -0.013 0.000 0.193 361 E C 1.820 178.497 176.600 0.128 0.000 0.989 361 E CA 1.565 58.056 56.400 0.152 0.000 0.800 361 E CB -0.284 29.537 29.700 0.200 0.000 0.746 361 E HN 0.348 nan 8.360 nan 0.000 0.452 362 Y N -0.335 120.078 120.300 0.188 0.000 2.286 362 Y HA 0.129 4.673 4.550 -0.009 0.000 0.293 362 Y C 2.305 178.254 175.900 0.082 0.000 1.124 362 Y CA 1.294 59.514 58.100 0.200 0.000 1.178 362 Y CB -0.706 38.013 38.460 0.431 0.000 1.010 362 Y HN 0.206 nan 8.280 nan 0.000 0.536 363 G N -0.130 108.758 108.800 0.145 0.000 2.440 363 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.218 363 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.218 363 G C 1.719 176.654 174.900 0.059 0.000 1.154 363 G CA 1.229 46.362 45.100 0.055 0.000 0.767 363 G HN 0.338 nan 8.290 nan 0.000 0.552 364 K N 0.246 120.677 120.400 0.053 0.000 2.026 364 K HA -0.042 4.270 4.320 -0.013 0.000 0.208 364 K C 2.715 179.339 176.600 0.039 0.000 1.048 364 K CA 0.926 57.236 56.287 0.039 0.000 0.929 364 K CB -0.167 32.350 32.500 0.029 0.000 0.713 364 K HN 0.203 nan 8.250 nan 0.000 0.439 365 R N 0.262 120.766 120.500 0.007 0.000 2.083 365 R HA -0.126 4.206 4.340 -0.013 0.000 0.237 365 R C 2.336 178.694 176.300 0.096 0.000 1.137 365 R CA 1.869 57.965 56.100 -0.006 0.000 0.951 365 R CB -0.492 29.717 30.300 -0.153 0.000 0.851 365 R HN 0.252 nan 8.270 nan 0.000 0.434 366 V N -1.349 118.640 119.914 0.124 0.000 2.719 366 V HA -0.166 3.946 4.120 -0.013 0.000 0.252 366 V C 2.256 178.489 176.094 0.230 0.000 1.065 366 V CA 1.518 63.961 62.300 0.239 0.000 1.086 366 V CB -0.717 31.241 31.823 0.226 0.000 0.700 366 V HN 0.259 nan 8.190 nan 0.000 0.467 367 Q N 0.702 120.587 119.800 0.141 0.000 2.050 367 Q HA -0.242 4.091 4.340 -0.013 0.000 0.202 367 Q C 2.082 178.144 176.000 0.104 0.000 0.980 367 Q CA 2.418 58.285 55.803 0.107 0.000 0.840 367 Q CB -0.192 28.588 28.738 0.070 0.000 0.898 367 Q HN 0.709 nan 8.270 nan 0.000 0.424 368 D N -0.212 120.250 120.400 0.103 0.000 2.097 368 D HA -0.162 4.470 4.640 -0.013 0.000 0.195 368 D C 1.677 178.039 176.300 0.103 0.000 0.989 368 D CA 0.930 54.981 54.000 0.085 0.000 0.827 368 D CB -0.403 40.441 40.800 0.074 0.000 0.966 368 D HN 0.251 nan 8.370 nan 0.000 0.456 369 F N 2.012 121.972 119.950 0.015 0.000 2.091 369 F HA -0.235 4.284 4.527 -0.014 0.000 0.299 369 F C 2.160 177.949 175.800 -0.018 0.000 1.103 369 F CA 1.183 59.183 58.000 -0.000 0.000 1.228 369 F CB -0.294 38.722 39.000 0.026 0.000 0.984 369 F HN -0.230 nan 8.300 nan 0.000 0.477 370 V N 0.540 120.446 119.914 -0.014 0.000 3.141 370 V HA -0.183 3.930 4.120 -0.013 0.000 0.265 370 V C 2.258 178.310 176.094 -0.069 0.000 1.126 370 V CA 1.161 63.399 62.300 -0.103 0.000 1.141 370 V CB -0.730 31.154 31.823 0.101 0.000 0.743 370 V HN 0.274 nan 8.190 nan 0.000 0.492 371 K N 0.801 121.177 120.400 -0.041 0.000 2.152 371 K HA -0.181 4.132 4.320 -0.013 0.000 0.206 371 K C 2.292 178.854 176.600 -0.063 0.000 1.048 371 K CA 1.957 58.236 56.287 -0.013 0.000 0.933 371 K CB -0.334 32.164 32.500 -0.004 0.000 0.721 371 K HN 0.735 nan 8.250 nan 0.000 0.447 372 T N -0.503 113.952 114.554 -0.165 0.000 2.904 372 T HA -0.014 4.329 4.350 -0.013 0.000 0.267 372 T C 0.891 175.469 174.700 -0.202 0.000 1.059 372 T CA 0.286 62.266 62.100 -0.200 0.000 1.137 372 T CB 0.034 68.730 68.868 -0.287 0.000 0.879 372 T HN -0.122 nan 8.240 nan 0.000 0.467 373 K N 3.422 123.682 120.400 -0.232 0.000 2.527 373 K HA 0.130 4.442 4.320 -0.013 0.000 0.278 373 K C -2.292 174.276 176.600 -0.053 0.000 0.981 373 K CA -1.311 54.882 56.287 -0.158 0.000 1.009 373 K CB -0.001 32.441 32.500 -0.097 0.000 0.895 373 K HN 0.331 nan 8.250 nan 0.000 0.493 374 P HA 0.024 nan 4.420 nan 0.000 0.275 374 P C 0.072 177.236 177.300 -0.227 0.000 1.227 374 P CA -0.189 62.831 63.100 -0.133 0.000 0.781 374 P CB 0.745 32.380 31.700 -0.110 0.000 0.906 375 T N 1.371 115.647 114.554 -0.463 0.000 2.770 375 T HA 0.140 4.482 4.350 -0.013 0.000 0.281 375 T C 0.900 175.293 174.700 -0.512 0.000 0.981 375 T CA -0.392 61.121 62.100 -0.978 0.000 0.955 375 T CB 0.149 68.461 68.868 -0.926 0.000 1.060 375 T HN 0.380 nan 8.240 nan 0.000 0.531 376 W N 0.256 121.367 121.300 -0.315 0.000 2.342 376 W HA -0.105 4.550 4.660 -0.008 0.000 0.297 376 W C 2.195 178.643 176.519 -0.118 0.000 1.213 376 W CA 0.545 57.830 57.345 -0.101 0.000 1.251 376 W CB -0.195 29.249 29.460 -0.026 0.000 1.136 376 W HN 0.716 nan 8.180 nan 0.000 0.526 377 D N 0.190 120.619 120.400 0.048 0.000 2.104 377 D HA -0.186 4.446 4.640 -0.013 0.000 0.194 377 D C 1.626 177.902 176.300 -0.039 0.000 0.994 377 D CA 1.704 55.699 54.000 -0.008 0.000 0.830 377 D CB -0.662 40.108 40.800 -0.050 0.000 0.959 377 D HN 0.151 nan 8.370 nan 0.000 0.452 378 D N 0.105 120.452 120.400 -0.087 0.000 2.144 378 D HA -0.084 4.548 4.640 -0.013 0.000 0.199 378 D C 2.353 178.615 176.300 -0.063 0.000 0.984 378 D CA 0.470 54.419 54.000 -0.086 0.000 0.834 378 D CB -0.094 40.636 40.800 -0.117 0.000 0.955 378 D HN 0.307 nan 8.370 nan 0.000 0.465 379 I N 0.924 121.468 120.570 -0.044 0.000 2.163 379 I HA -0.208 3.954 4.170 -0.013 0.000 0.240 379 I C 2.440 178.551 176.117 -0.011 0.000 1.081 379 I CA 0.770 62.061 61.300 -0.015 0.000 1.353 379 I CB -0.209 37.820 38.000 0.048 0.000 1.054 379 I HN -0.140 nan 8.210 nan 0.000 0.407 380 S N 0.120 115.840 115.700 0.033 0.000 2.382 380 S HA -0.192 4.270 4.470 -0.013 0.000 0.228 380 S C 2.161 176.725 174.600 -0.059 0.000 1.027 380 S CA 1.724 59.918 58.200 -0.011 0.000 0.991 380 S CB -0.290 62.922 63.200 0.020 0.000 0.823 380 S HN 0.493 nan 8.310 nan 0.000 0.469 381 S N 1.397 117.069 115.700 -0.048 0.000 2.402 381 S HA -0.165 4.298 4.470 -0.013 0.000 0.229 381 S C 1.662 176.226 174.600 -0.059 0.000 1.021 381 S CA 1.560 59.727 58.200 -0.053 0.000 0.974 381 S CB -0.456 62.716 63.200 -0.046 0.000 0.800 381 S HN 0.523 nan 8.310 nan 0.000 0.484 382 D N 0.812 121.171 120.400 -0.069 0.000 2.097 382 D HA -0.088 4.545 4.640 -0.013 0.000 0.195 382 D C 1.770 178.005 176.300 -0.109 0.000 0.989 382 D CA 1.420 55.374 54.000 -0.076 0.000 0.827 382 D CB -0.446 40.301 40.800 -0.088 0.000 0.966 382 D HN 0.456 nan 8.370 nan 0.000 0.456 383 I N 1.178 121.633 120.570 -0.191 0.000 2.068 383 I HA -0.282 3.881 4.170 -0.013 0.000 0.238 383 I C 2.586 178.411 176.117 -0.485 0.000 1.046 383 I CA 1.718 62.779 61.300 -0.398 0.000 1.306 383 I CB -0.565 37.170 38.000 -0.441 0.000 1.023 383 I HN 0.280 nan 8.210 nan 0.000 0.399 384 I N -1.601 118.820 120.570 -0.248 0.000 2.361 384 I HA -0.243 3.919 4.170 -0.013 0.000 0.251 384 I C 1.862 178.014 176.117 0.058 0.000 1.133 384 I CA 1.769 63.046 61.300 -0.039 0.000 1.413 384 I CB -0.625 37.405 38.000 0.049 0.000 1.073 384 I HN 0.207 nan 8.210 nan 0.000 0.424 385 D N 0.957 121.369 120.400 0.020 0.000 2.117 385 D HA -0.178 4.454 4.640 -0.013 0.000 0.198 385 D C 1.905 178.284 176.300 0.133 0.000 0.982 385 D CA 1.347 55.387 54.000 0.068 0.000 0.828 385 D CB -0.265 40.559 40.800 0.040 0.000 0.967 385 D HN 0.473 nan 8.370 nan 0.000 0.464 386 F N 0.701 120.617 119.950 -0.058 0.000 2.234 386 F HA -0.053 4.467 4.527 -0.012 0.000 0.299 386 F C 1.987 177.885 175.800 0.163 0.000 1.087 386 F CA 0.939 58.936 58.000 -0.004 0.000 1.340 386 F CB -0.607 38.342 39.000 -0.084 0.000 1.031 386 F HN -0.091 nan 8.300 nan 0.000 0.500 387 F N 0.020 119.912 119.950 -0.096 0.000 2.186 387 F HA -0.235 4.286 4.527 -0.010 0.000 0.299 387 F C 2.083 177.796 175.800 -0.145 0.000 1.090 387 F CA 0.480 58.371 58.000 -0.181 0.000 1.307 387 F CB -0.377 38.582 39.000 -0.068 0.000 1.019 387 F HN -0.016 nan 8.300 nan 0.000 0.489 388 N N 0.260 119.047 118.700 0.146 0.000 2.270 388 N HA -0.128 4.604 4.740 -0.013 0.000 0.181 388 N C 1.934 177.459 175.510 0.024 0.000 1.016 388 N CA 1.479 54.578 53.050 0.083 0.000 0.870 388 N CB -0.445 38.109 38.487 0.112 0.000 0.979 388 N HN 0.198 nan 8.380 nan 0.000 0.431 389 S N -0.029 115.678 115.700 0.012 0.000 2.453 389 S HA 0.050 4.512 4.470 -0.013 0.000 0.231 389 S C 1.692 176.258 174.600 -0.057 0.000 1.005 389 S CA 0.412 58.611 58.200 -0.003 0.000 0.949 389 S CB -0.312 62.915 63.200 0.044 0.000 0.774 389 S HN 0.218 nan 8.310 nan 0.000 0.510 390 L N 0.002 121.150 121.223 -0.126 0.000 2.592 390 L HA 0.378 4.710 4.340 -0.013 0.000 0.227 390 L C 1.430 178.231 176.870 -0.115 0.000 1.127 390 L CA 0.149 54.895 54.840 -0.156 0.000 0.884 390 L CB -0.110 41.780 42.059 -0.281 0.000 1.065 390 L HN 0.285 nan 8.230 nan 0.000 0.457 391 L N -1.793 119.379 121.223 -0.085 0.000 2.624 391 L HA 0.294 4.626 4.340 -0.013 0.000 0.222 391 L C 0.767 177.610 176.870 -0.046 0.000 1.046 391 L CA 0.035 54.830 54.840 -0.075 0.000 0.872 391 L CB 0.377 42.383 42.059 -0.088 0.000 1.190 391 L HN 0.081 nan 8.230 nan 0.000 0.487 392 R N 0.000 120.482 120.500 -0.030 0.000 2.786 392 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 392 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 392 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535