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 1rq2_1_A DATA FIRST_RESID 8 DATA SEQUENCE LAVIKVVGIG GGGVNAVNRM IEQGLKGVEF IAINTDAQAL LMSDADVKLD DATA SEQUENCE VGRDSTXXXX XGADPEVGRK AAEDAKDEIE ELLRGADMVF VTAGEGGGTG DATA SEQUENCE TGGAPVVASI ARKLGALTVG VVTRPFSFEG KRRSNQAENG IAALRESCDT DATA SEQUENCE LIVIPNDRLL QMGDAAVSLM DAFRSADEVL LNGVQGITDL ITTPGLINVD DATA SEQUENCE FADVKGIMSG AGTALMGIGS ARGEGRSLKA AEIAINSPLL EASMEGAQGV DATA SEQUENCE LMSIAGGSDL GLFEINEAAS LVQDAAHPDA NIIFGTVIDD SLGDEVRVTV DATA SEQUENCE IAAGF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.808 176.870 -0.103 0.000 1.165 8 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 8 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 9 A N 3.780 126.509 122.820 -0.152 0.000 2.440 9 A HA 0.641 4.961 4.320 0.001 0.000 0.251 9 A C -0.332 177.106 177.584 -0.244 0.000 1.089 9 A CA -0.173 51.664 52.037 -0.334 0.000 0.779 9 A CB 0.547 19.206 19.000 -0.567 0.000 1.022 9 A HN 0.547 nan 8.150 nan 0.000 0.492 10 V N 4.575 124.333 119.914 -0.260 0.000 2.350 10 V HA 0.321 4.442 4.120 0.001 0.000 0.276 10 V C -0.083 175.914 176.094 -0.163 0.000 1.028 10 V CA 0.032 62.231 62.300 -0.169 0.000 0.860 10 V CB 0.723 32.468 31.823 -0.131 0.000 0.990 10 V HN 0.681 nan 8.190 nan 0.000 0.453 11 I N 5.535 126.038 120.570 -0.111 0.000 2.404 11 I HA 0.515 4.685 4.170 0.001 0.000 0.293 11 I C -0.116 175.967 176.117 -0.057 0.000 0.992 11 I CA -0.589 60.686 61.300 -0.041 0.000 1.149 11 I CB 1.684 39.694 38.000 0.016 0.000 1.315 11 I HN 0.461 nan 8.210 nan 0.000 0.446 12 K N 5.269 125.670 120.400 0.001 0.000 2.324 12 K HA 0.685 5.006 4.320 0.001 0.000 0.253 12 K C -1.325 175.316 176.600 0.069 0.000 0.932 12 K CA -0.790 55.482 56.287 -0.025 0.000 0.799 12 K CB 2.978 35.471 32.500 -0.012 0.000 1.154 12 K HN 0.253 nan 8.250 nan 0.000 0.425 13 V N 3.265 123.179 119.914 -0.001 0.000 2.357 13 V HA 0.267 4.387 4.120 0.001 0.000 0.284 13 V C -0.428 175.752 176.094 0.143 0.000 1.018 13 V CA -0.928 61.437 62.300 0.109 0.000 0.841 13 V CB 1.561 33.396 31.823 0.019 0.000 0.991 13 V HN 0.466 nan 8.190 nan 0.000 0.437 14 V N 3.932 123.936 119.914 0.151 0.000 2.394 14 V HA 0.706 4.827 4.120 0.001 0.000 0.282 14 V C 0.764 176.931 176.094 0.122 0.000 1.031 14 V CA -0.281 62.091 62.300 0.120 0.000 0.881 14 V CB 1.752 33.629 31.823 0.089 0.000 0.982 14 V HN 0.936 nan 8.190 nan 0.000 0.451 15 G N 4.609 113.474 108.800 0.108 0.000 2.370 15 G HA2 0.673 4.634 3.960 0.001 0.000 0.317 15 G HA3 0.673 4.634 3.960 0.001 0.000 0.317 15 G C -1.026 173.910 174.900 0.061 0.000 1.162 15 G CA -0.372 44.778 45.100 0.083 0.000 0.922 15 G HN 0.695 nan 8.290 nan 0.000 0.454 16 I N 2.640 123.242 120.570 0.052 0.000 2.433 16 I HA 0.711 4.882 4.170 0.001 0.000 0.292 16 I C 0.468 176.604 176.117 0.031 0.000 1.001 16 I CA 0.284 61.607 61.300 0.039 0.000 1.119 16 I CB 1.383 39.405 38.000 0.037 0.000 1.289 16 I HN 1.095 nan 8.210 nan 0.000 0.438 17 G N 4.093 112.907 108.800 0.024 0.000 2.781 17 G HA2 -0.159 3.802 3.960 0.001 0.000 0.683 17 G HA3 -0.159 3.802 3.960 0.001 0.000 0.683 17 G C 0.519 175.428 174.900 0.015 0.000 1.390 17 G CA -0.271 44.840 45.100 0.018 0.000 0.850 17 G HN 1.186 nan 8.290 nan 0.000 0.557 18 G N -0.166 108.638 108.800 0.007 0.000 2.440 18 G HA2 0.186 4.146 3.960 0.001 0.000 0.218 18 G HA3 0.186 4.146 3.960 0.001 0.000 0.218 18 G C 1.969 176.873 174.900 0.007 0.000 1.154 18 G CA 2.112 47.211 45.100 -0.000 0.000 0.767 18 G HN 1.932 nan 8.290 nan 0.000 0.552 19 G N 0.763 109.574 108.800 0.017 0.000 2.421 19 G HA2 0.052 4.013 3.960 0.001 0.000 0.216 19 G HA3 0.052 4.013 3.960 0.001 0.000 0.216 19 G C 1.783 176.709 174.900 0.043 0.000 1.171 19 G CA 1.363 46.487 45.100 0.040 0.000 0.775 19 G HN 0.590 nan 8.290 nan 0.000 0.543 20 G N 0.224 109.047 108.800 0.040 0.000 2.408 20 G HA2 -0.093 3.867 3.960 0.001 0.000 0.217 20 G HA3 -0.093 3.867 3.960 0.001 0.000 0.217 20 G C 1.761 176.684 174.900 0.038 0.000 1.150 20 G CA 1.138 46.265 45.100 0.046 0.000 0.776 20 G HN 0.324 nan 8.290 nan 0.000 0.542 21 V N 1.540 121.470 119.914 0.027 0.000 2.358 21 V HA -0.183 3.937 4.120 0.001 0.000 0.246 21 V C 2.661 178.753 176.094 -0.003 0.000 1.047 21 V CA 1.799 64.107 62.300 0.013 0.000 1.035 21 V CB -0.475 31.353 31.823 0.009 0.000 0.658 21 V HN 0.294 nan 8.190 nan 0.000 0.452 22 N N 0.777 119.480 118.700 0.004 0.000 2.104 22 N HA -0.145 4.596 4.740 0.001 0.000 0.190 22 N C 1.905 177.416 175.510 0.001 0.000 1.024 22 N CA 1.772 54.824 53.050 0.003 0.000 0.853 22 N CB -0.597 37.903 38.487 0.022 0.000 1.008 22 N HN 0.494 nan 8.380 nan 0.000 0.424 23 A N 0.736 123.566 122.820 0.017 0.000 1.877 23 A HA -0.088 4.233 4.320 0.001 0.000 0.216 23 A C 2.543 180.114 177.584 -0.021 0.000 1.186 23 A CA 1.403 53.449 52.037 0.014 0.000 0.620 23 A CB -0.888 18.134 19.000 0.036 0.000 0.822 23 A HN 0.109 nan 8.150 nan 0.000 0.443 24 V N 0.804 120.705 119.914 -0.021 0.000 2.332 24 V HA -0.326 3.795 4.120 0.001 0.000 0.248 24 V C 2.200 178.150 176.094 -0.240 0.000 1.055 24 V CA 2.331 64.579 62.300 -0.086 0.000 1.038 24 V CB -1.166 30.654 31.823 -0.003 0.000 0.651 24 V HN 0.658 nan 8.190 nan 0.000 0.450 25 N N -0.240 118.370 118.700 -0.150 0.000 2.104 25 N HA -0.251 4.489 4.740 0.001 0.000 0.190 25 N C 2.044 177.460 175.510 -0.157 0.000 1.024 25 N CA 1.294 54.250 53.050 -0.157 0.000 0.853 25 N CB -0.183 38.254 38.487 -0.083 0.000 1.008 25 N HN 0.247 nan 8.380 nan 0.000 0.424 26 R N 1.435 121.873 120.500 -0.104 0.000 2.081 26 R HA -0.005 4.336 4.340 0.001 0.000 0.235 26 R C 1.984 178.221 176.300 -0.106 0.000 1.131 26 R CA 1.455 57.509 56.100 -0.076 0.000 0.960 26 R CB -0.418 29.864 30.300 -0.028 0.000 0.856 26 R HN 0.251 nan 8.270 nan 0.000 0.436 27 M N -0.545 118.969 119.600 -0.143 0.000 2.080 27 M HA -0.183 4.297 4.480 0.001 0.000 0.260 27 M C 2.199 178.345 176.300 -0.256 0.000 1.068 27 M CA 1.868 57.079 55.300 -0.149 0.000 1.109 27 M CB -0.411 32.132 32.600 -0.096 0.000 1.342 27 M HN 0.128 nan 8.290 nan 0.000 0.405 28 I N -0.081 120.192 120.570 -0.496 0.000 2.202 28 I HA -0.259 3.912 4.170 0.001 0.000 0.242 28 I C 2.217 178.223 176.117 -0.185 0.000 1.091 28 I CA 1.431 62.462 61.300 -0.448 0.000 1.368 28 I CB -0.437 37.254 38.000 -0.517 0.000 1.058 28 I HN 0.323 nan 8.210 nan 0.000 0.410 29 E N 0.272 120.384 120.200 -0.148 0.000 2.118 29 E HA -0.248 4.103 4.350 0.001 0.000 0.195 29 E C 1.923 178.494 176.600 -0.049 0.000 0.992 29 E CA 0.946 57.298 56.400 -0.079 0.000 0.804 29 E CB 0.016 29.678 29.700 -0.064 0.000 0.741 29 E HN 0.401 nan 8.360 nan 0.000 0.458 30 Q N -0.902 118.869 119.800 -0.048 0.000 2.403 30 Q HA 0.072 4.412 4.340 0.001 0.000 0.203 30 Q C 0.877 176.875 176.000 -0.003 0.000 0.932 30 Q CA 0.749 56.540 55.803 -0.020 0.000 0.945 30 Q CB 1.210 29.940 28.738 -0.014 0.000 1.045 30 Q HN 0.403 nan 8.270 nan 0.000 0.511 31 G N 1.501 110.299 108.800 -0.003 0.000 2.149 31 G HA2 -0.260 3.701 3.960 0.001 0.000 0.235 31 G HA3 -0.260 3.701 3.960 0.001 0.000 0.235 31 G C -0.231 174.710 174.900 0.067 0.000 1.018 31 G CA 0.166 45.283 45.100 0.029 0.000 0.728 31 G HN 0.306 nan 8.290 nan 0.000 0.508 32 L N 0.620 121.907 121.223 0.106 0.000 2.534 32 L HA 0.554 4.894 4.340 0.001 0.000 0.271 32 L C 0.621 177.604 176.870 0.189 0.000 1.178 32 L CA 0.429 55.362 54.840 0.154 0.000 0.907 32 L CB 0.153 42.357 42.059 0.240 0.000 1.164 32 L HN 0.282 nan 8.230 nan 0.000 0.482 33 K N 3.270 123.720 120.400 0.084 0.000 2.211 33 K HA 0.701 5.022 4.320 0.001 0.000 0.237 33 K C 0.740 177.328 176.600 -0.019 0.000 1.002 33 K CA -0.327 55.989 56.287 0.048 0.000 0.885 33 K CB 1.347 33.867 32.500 0.034 0.000 1.136 33 K HN 0.759 nan 8.250 nan 0.000 0.448 34 G N -0.587 108.188 108.800 -0.041 0.000 2.159 34 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 34 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 34 G C -0.209 174.614 174.900 -0.129 0.000 0.977 34 G CA 0.424 45.485 45.100 -0.065 0.000 0.652 34 G HN 0.559 nan 8.290 nan 0.000 0.531 35 V N -3.130 116.641 119.914 -0.237 0.000 2.962 35 V HA 0.877 4.998 4.120 0.001 0.000 0.313 35 V C -0.300 175.468 176.094 -0.544 0.000 1.099 35 V CA -0.903 61.163 62.300 -0.390 0.000 0.971 35 V CB 2.161 33.673 31.823 -0.518 0.000 1.028 35 V HN 0.438 nan 8.190 nan 0.000 0.430 36 E N 2.018 121.966 120.200 -0.420 0.000 2.197 36 E HA 0.529 4.880 4.350 0.001 0.000 0.281 36 E C -1.690 174.676 176.600 -0.389 0.000 0.995 36 E CA -0.701 55.510 56.400 -0.316 0.000 0.808 36 E CB 1.263 30.885 29.700 -0.131 0.000 1.093 36 E HN 0.662 nan 8.360 nan 0.000 0.394 37 F N 4.755 124.707 119.950 0.003 0.000 2.415 37 F HA 0.424 4.952 4.527 0.001 0.000 0.348 37 F C 0.113 175.919 175.800 0.010 0.000 1.119 37 F CA -0.709 57.294 58.000 0.005 0.000 1.069 37 F CB 1.010 40.009 39.000 -0.003 0.000 1.124 37 F HN 0.284 nan 8.300 nan 0.000 0.472 38 I N 3.373 124.057 120.570 0.189 0.000 2.406 38 I HA 0.554 4.724 4.170 0.001 0.000 0.290 38 I C -0.475 175.707 176.117 0.109 0.000 0.999 38 I CA -0.820 60.549 61.300 0.115 0.000 1.124 38 I CB 1.737 39.781 38.000 0.075 0.000 1.289 38 I HN 0.631 nan 8.210 nan 0.000 0.441 39 A N 8.145 131.013 122.820 0.080 0.000 2.271 39 A HA 0.827 5.148 4.320 0.001 0.000 0.317 39 A C -0.640 176.969 177.584 0.042 0.000 1.245 39 A CA -0.406 51.666 52.037 0.057 0.000 0.857 39 A CB 0.549 19.573 19.000 0.040 0.000 1.175 39 A HN 0.685 nan 8.150 nan 0.000 0.512 40 I N 2.881 123.474 120.570 0.038 0.000 2.436 40 I HA 0.449 4.619 4.170 0.001 0.000 0.289 40 I C -0.404 175.727 176.117 0.023 0.000 1.010 40 I CA -0.559 60.758 61.300 0.029 0.000 1.098 40 I CB 2.080 40.098 38.000 0.030 0.000 1.266 40 I HN 0.691 nan 8.210 nan 0.000 0.434 41 N N 1.980 120.690 118.700 0.017 0.000 2.927 41 N HA 0.309 5.049 4.740 0.001 0.000 0.248 41 N C -0.154 175.362 175.510 0.010 0.000 1.443 41 N CA -0.470 52.588 53.050 0.013 0.000 0.870 41 N CB 2.010 40.503 38.487 0.010 0.000 1.444 41 N HN 0.542 nan 8.380 nan 0.000 0.519 42 T N -2.375 112.183 114.554 0.007 0.000 3.244 42 T HA 0.298 4.648 4.350 0.001 0.000 0.254 42 T C -0.340 174.362 174.700 0.003 0.000 1.024 42 T CA -0.206 61.898 62.100 0.005 0.000 0.920 42 T CB -0.494 68.377 68.868 0.005 0.000 1.042 42 T HN 0.400 nan 8.240 nan 0.000 0.572 43 D N 0.102 120.503 120.400 0.002 0.000 2.479 43 D HA 0.626 5.267 4.640 0.001 0.000 0.246 43 D C 0.933 177.233 176.300 0.000 0.000 1.336 43 D CA -0.442 53.558 54.000 -0.000 0.000 0.967 43 D CB 1.225 42.024 40.800 -0.003 0.000 1.275 43 D HN 0.019 nan 8.370 nan 0.000 0.577 44 A N 3.405 126.226 122.820 0.001 0.000 1.933 44 A HA -0.188 4.133 4.320 0.001 0.000 0.218 44 A C 1.880 179.463 177.584 -0.000 0.000 1.175 44 A CA 1.530 53.568 52.037 0.001 0.000 0.628 44 A CB -0.436 18.565 19.000 0.001 0.000 0.814 44 A HN 0.664 nan 8.150 nan 0.000 0.444 45 Q N -0.670 119.129 119.800 -0.002 0.000 2.084 45 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 45 Q C 2.237 178.233 176.000 -0.006 0.000 0.978 45 Q CA 1.559 57.359 55.803 -0.004 0.000 0.844 45 Q CB -0.348 28.386 28.738 -0.005 0.000 0.898 45 Q HN 0.636 nan 8.270 nan 0.000 0.426 46 A N 0.464 123.280 122.820 -0.006 0.000 1.908 46 A HA -0.178 4.142 4.320 0.001 0.000 0.218 46 A C 2.005 179.585 177.584 -0.006 0.000 1.181 46 A CA 1.224 53.257 52.037 -0.008 0.000 0.627 46 A CB -0.709 18.286 19.000 -0.008 0.000 0.818 46 A HN 0.438 nan 8.150 nan 0.000 0.445 47 L N -0.811 120.411 121.223 -0.002 0.000 2.056 47 L HA -0.165 4.176 4.340 0.001 0.000 0.207 47 L C 2.555 179.425 176.870 -0.000 0.000 1.078 47 L CA 0.999 55.840 54.840 0.002 0.000 0.749 47 L CB -0.553 41.509 42.059 0.006 0.000 0.901 47 L HN 0.369 nan 8.230 nan 0.000 0.433 48 L N -0.976 120.247 121.223 -0.001 0.000 2.079 48 L HA -0.254 4.086 4.340 0.001 0.000 0.210 48 L C 2.621 179.488 176.870 -0.005 0.000 1.081 48 L CA 1.042 55.881 54.840 -0.002 0.000 0.752 48 L CB -0.345 41.712 42.059 -0.002 0.000 0.896 48 L HN 0.348 nan 8.230 nan 0.000 0.433 49 M N -0.971 118.624 119.600 -0.008 0.000 2.394 49 M HA -0.016 4.464 4.480 0.001 0.000 0.264 49 M C 1.304 177.594 176.300 -0.018 0.000 1.073 49 M CA 0.618 55.911 55.300 -0.012 0.000 1.111 49 M CB -1.047 31.544 32.600 -0.013 0.000 1.401 49 M HN 0.104 nan 8.290 nan 0.000 0.448 50 S N 1.202 116.892 115.700 -0.017 0.000 2.565 50 S HA 0.065 4.535 4.470 0.001 0.000 0.276 50 S C 0.473 175.058 174.600 -0.025 0.000 1.326 50 S CA -0.431 57.754 58.200 -0.026 0.000 1.045 50 S CB 0.689 63.878 63.200 -0.019 0.000 0.918 50 S HN 0.242 nan 8.310 nan 0.000 0.505 51 D N 2.887 123.260 120.400 -0.045 0.000 2.395 51 D HA 0.251 4.892 4.640 0.001 0.000 0.226 51 D C 0.654 176.941 176.300 -0.023 0.000 1.146 51 D CA 0.053 54.033 54.000 -0.034 0.000 0.830 51 D CB 0.144 40.918 40.800 -0.043 0.000 0.958 51 D HN 0.652 nan 8.370 nan 0.000 0.501 52 A N 0.889 123.701 122.820 -0.014 0.000 2.547 52 A HA -0.055 4.265 4.320 0.001 0.000 0.233 52 A C 1.244 178.882 177.584 0.091 0.000 1.067 52 A CA 0.128 52.200 52.037 0.059 0.000 0.763 52 A CB 0.544 19.588 19.000 0.075 0.000 1.007 52 A HN 0.026 nan 8.150 nan 0.000 0.506 53 D N -0.167 120.324 120.400 0.151 0.000 2.178 53 D HA -0.014 4.626 4.640 0.001 0.000 0.202 53 D C 0.205 176.545 176.300 0.067 0.000 0.974 53 D CA 1.469 55.531 54.000 0.104 0.000 0.841 53 D CB -0.068 40.796 40.800 0.106 0.000 0.953 53 D HN 0.222 nan 8.370 nan 0.000 0.478 54 V N 0.739 120.696 119.914 0.071 0.000 2.638 54 V HA 0.314 4.434 4.120 0.001 0.000 0.306 54 V C -0.449 175.674 176.094 0.048 0.000 1.052 54 V CA -0.818 61.512 62.300 0.049 0.000 0.885 54 V CB 2.624 34.473 31.823 0.043 0.000 0.999 54 V HN -0.147 nan 8.190 nan 0.000 0.424 55 K N 4.336 124.757 120.400 0.034 0.000 2.578 55 K HA 0.655 4.975 4.320 0.001 0.000 0.250 55 K C -1.672 174.942 176.600 0.022 0.000 0.955 55 K CA -0.715 55.589 56.287 0.029 0.000 0.825 55 K CB 2.579 35.092 32.500 0.022 0.000 1.151 55 K HN 0.441 nan 8.250 nan 0.000 0.432 56 L N 2.635 123.871 121.223 0.022 0.000 2.349 56 L HA 0.375 4.715 4.340 0.001 0.000 0.278 56 L C -1.193 175.686 176.870 0.015 0.000 0.996 56 L CA -0.343 54.508 54.840 0.018 0.000 0.825 56 L CB 1.397 43.467 42.059 0.019 0.000 1.243 56 L HN 0.498 nan 8.230 nan 0.000 0.412 57 D N 3.869 124.276 120.400 0.012 0.000 2.280 57 D HA 0.481 5.122 4.640 0.001 0.000 0.243 57 D C -0.572 175.733 176.300 0.009 0.000 1.129 57 D CA -0.052 53.953 54.000 0.010 0.000 0.848 57 D CB 1.301 42.106 40.800 0.007 0.000 1.107 57 D HN 0.388 nan 8.370 nan 0.000 0.471 58 V N 0.241 120.160 119.914 0.009 0.000 3.113 58 V HA 0.864 4.984 4.120 0.001 0.000 0.316 58 V C 1.073 177.171 176.094 0.007 0.000 1.125 58 V CA -0.463 61.842 62.300 0.008 0.000 1.026 58 V CB 1.122 32.951 31.823 0.010 0.000 1.080 58 V HN 0.749 nan 8.190 nan 0.000 0.444 59 G N 1.144 109.948 108.800 0.006 0.000 2.341 59 G HA2 -0.265 3.695 3.960 0.001 0.000 0.292 59 G HA3 -0.265 3.695 3.960 0.001 0.000 0.292 59 G C 0.795 175.698 174.900 0.004 0.000 1.021 59 G CA 1.025 46.128 45.100 0.005 0.000 0.905 59 G HN 0.927 nan 8.290 nan 0.000 0.508 60 R N -0.744 119.759 120.500 0.004 0.000 2.096 60 R HA -0.065 4.276 4.340 0.001 0.000 0.235 60 R C 1.846 178.148 176.300 0.003 0.000 1.127 60 R CA 1.635 57.737 56.100 0.003 0.000 0.968 60 R CB -0.167 30.135 30.300 0.003 0.000 0.861 60 R HN 0.393 nan 8.270 nan 0.000 0.440 61 D N -0.096 120.305 120.400 0.003 0.000 2.149 61 D HA -0.087 4.553 4.640 0.001 0.000 0.206 61 D C 2.024 178.325 176.300 0.002 0.000 0.967 61 D CA 1.602 55.603 54.000 0.002 0.000 0.848 61 D CB -0.241 40.560 40.800 0.002 0.000 0.998 61 D HN 0.113 nan 8.370 nan 0.000 0.474 62 S N -0.295 115.407 115.700 0.003 0.000 2.400 62 S HA -0.110 4.360 4.470 0.001 0.000 0.232 62 S C 1.272 175.873 174.600 0.003 0.000 1.025 62 S CA 1.445 59.647 58.200 0.003 0.000 0.993 62 S CB -0.623 62.579 63.200 0.003 0.000 0.808 62 S HN 0.353 nan 8.310 nan 0.000 0.478 70 A N 0.228 123.052 122.820 0.006 0.000 2.799 70 A HA -0.179 4.141 4.320 0.001 0.000 0.287 70 A C 0.294 177.884 177.584 0.009 0.000 1.484 70 A CA 1.344 53.386 52.037 0.009 0.000 0.813 70 A CB -1.596 17.411 19.000 0.013 0.000 1.009 70 A HN 0.717 nan 8.150 nan 0.000 0.545 71 D N -1.090 119.315 120.400 0.008 0.000 2.396 71 D HA 0.493 5.134 4.640 0.001 0.000 0.225 71 D C -1.184 175.120 176.300 0.007 0.000 1.121 71 D CA -2.136 51.868 54.000 0.007 0.000 0.853 71 D CB 1.078 41.881 40.800 0.006 0.000 1.043 71 D HN 0.141 nan 8.370 nan 0.000 0.500 72 P HA -0.106 nan 4.420 nan 0.000 0.220 72 P C 1.022 178.325 177.300 0.006 0.000 1.148 72 P CA 0.626 63.730 63.100 0.007 0.000 0.803 72 P CB 0.547 32.251 31.700 0.006 0.000 0.782 73 E N -0.455 119.748 120.200 0.005 0.000 2.110 73 E HA -0.110 4.241 4.350 0.001 0.000 0.193 73 E C 1.964 178.566 176.600 0.005 0.000 0.988 73 E CA 0.842 57.244 56.400 0.005 0.000 0.804 73 E CB -1.176 28.526 29.700 0.004 0.000 0.745 73 E HN -0.016 nan 8.360 nan 0.000 0.458 74 V N 0.010 119.927 119.914 0.005 0.000 2.295 74 V HA -0.203 3.918 4.120 0.001 0.000 0.246 74 V C 2.312 178.410 176.094 0.006 0.000 1.049 74 V CA 1.948 64.250 62.300 0.005 0.000 1.024 74 V CB -1.105 30.721 31.823 0.005 0.000 0.648 74 V HN 0.395 nan 8.190 nan 0.000 0.447 75 G N -0.389 108.415 108.800 0.006 0.000 2.440 75 G HA2 -0.314 3.646 3.960 0.001 0.000 0.218 75 G HA3 -0.314 3.646 3.960 0.001 0.000 0.218 75 G C 1.730 176.635 174.900 0.008 0.000 1.154 75 G CA 1.032 46.136 45.100 0.008 0.000 0.767 75 G HN 0.428 nan 8.290 nan 0.000 0.552 76 R N 0.440 120.944 120.500 0.007 0.000 2.073 76 R HA -0.076 4.264 4.340 0.001 0.000 0.234 76 R C 2.475 178.779 176.300 0.006 0.000 1.134 76 R CA 1.801 57.905 56.100 0.006 0.000 0.952 76 R CB -0.237 30.066 30.300 0.005 0.000 0.850 76 R HN 0.292 nan 8.270 nan 0.000 0.433 77 K N 0.302 120.705 120.400 0.005 0.000 2.148 77 K HA -0.018 4.303 4.320 0.001 0.000 0.204 77 K C 1.762 178.365 176.600 0.005 0.000 1.050 77 K CA 1.452 57.742 56.287 0.004 0.000 0.942 77 K CB -0.205 32.297 32.500 0.004 0.000 0.724 77 K HN 0.280 nan 8.250 nan 0.000 0.446 78 A N 0.483 123.307 122.820 0.006 0.000 1.902 78 A HA -0.040 4.281 4.320 0.001 0.000 0.217 78 A C 2.349 179.938 177.584 0.007 0.000 1.181 78 A CA 1.879 53.920 52.037 0.006 0.000 0.623 78 A CB -0.966 18.038 19.000 0.007 0.000 0.818 78 A HN 0.420 nan 8.150 nan 0.000 0.443 79 A N -0.416 122.409 122.820 0.008 0.000 1.872 79 A HA -0.114 4.207 4.320 0.001 0.000 0.214 79 A C 1.925 179.513 177.584 0.007 0.000 1.187 79 A CA 1.570 53.613 52.037 0.009 0.000 0.614 79 A CB -0.528 18.478 19.000 0.010 0.000 0.826 79 A HN 0.586 nan 8.150 nan 0.000 0.442 80 E N -0.165 120.039 120.200 0.006 0.000 2.118 80 E HA -0.205 4.145 4.350 0.001 0.000 0.195 80 E C 1.388 177.990 176.600 0.004 0.000 0.992 80 E CA 1.254 57.657 56.400 0.005 0.000 0.804 80 E CB -0.137 29.565 29.700 0.004 0.000 0.741 80 E HN 0.498 nan 8.360 nan 0.000 0.458 81 D N -0.192 120.211 120.400 0.004 0.000 2.178 81 D HA -0.105 4.535 4.640 0.001 0.000 0.201 81 D C 1.168 177.471 176.300 0.005 0.000 0.980 81 D CA 1.098 55.101 54.000 0.004 0.000 0.842 81 D CB -0.013 40.789 40.800 0.004 0.000 0.948 81 D HN 0.151 nan 8.370 nan 0.000 0.472 82 A N 0.593 123.416 122.820 0.006 0.000 2.415 82 A HA 0.038 4.358 4.320 0.001 0.000 0.248 82 A C 1.768 179.355 177.584 0.006 0.000 1.299 82 A CA -0.077 51.964 52.037 0.006 0.000 0.899 82 A CB -0.314 18.691 19.000 0.008 0.000 0.997 82 A HN 0.231 nan 8.150 nan 0.000 0.506 83 K N -0.113 120.290 120.400 0.005 0.000 2.152 83 K HA -0.191 4.130 4.320 0.001 0.000 0.206 83 K C 0.534 177.137 176.600 0.004 0.000 1.048 83 K CA 1.764 58.054 56.287 0.005 0.000 0.933 83 K CB -0.232 32.270 32.500 0.004 0.000 0.721 83 K HN 0.191 nan 8.250 nan 0.000 0.447 84 D N 1.149 121.552 120.400 0.003 0.000 2.123 84 D HA -0.133 4.508 4.640 0.001 0.000 0.200 84 D C 1.887 178.189 176.300 0.003 0.000 0.976 84 D CA 1.119 55.120 54.000 0.003 0.000 0.831 84 D CB -0.051 40.751 40.800 0.002 0.000 0.974 84 D HN 0.467 nan 8.370 nan 0.000 0.469 85 E N 0.299 120.502 120.200 0.004 0.000 2.047 85 E HA -0.108 4.243 4.350 0.001 0.000 0.191 85 E C 2.242 178.846 176.600 0.007 0.000 0.987 85 E CA 0.613 57.017 56.400 0.006 0.000 0.799 85 E CB -0.044 29.660 29.700 0.007 0.000 0.752 85 E HN 0.190 nan 8.360 nan 0.000 0.449 86 I N 0.920 121.495 120.570 0.008 0.000 2.208 86 I HA -0.287 3.883 4.170 0.001 0.000 0.245 86 I C 2.602 178.724 176.117 0.007 0.000 1.097 86 I CA 1.473 62.779 61.300 0.010 0.000 1.363 86 I CB -0.348 37.659 38.000 0.011 0.000 1.051 86 I HN 0.259 nan 8.210 nan 0.000 0.413 87 E N 0.949 121.151 120.200 0.004 0.000 2.077 87 E HA -0.286 4.064 4.350 0.001 0.000 0.193 87 E C 2.207 178.807 176.600 0.000 0.000 0.989 87 E CA 1.242 57.644 56.400 0.002 0.000 0.800 87 E CB -0.036 29.665 29.700 0.001 0.000 0.746 87 E HN 0.328 nan 8.360 nan 0.000 0.452 88 E N 0.523 120.723 120.200 0.001 0.000 2.153 88 E HA -0.174 4.177 4.350 0.001 0.000 0.194 88 E C 2.173 178.773 176.600 -0.000 0.000 0.988 88 E CA 0.716 57.116 56.400 -0.000 0.000 0.811 88 E CB -0.038 29.663 29.700 0.001 0.000 0.746 88 E HN 0.385 nan 8.360 nan 0.000 0.466 89 L N 0.070 121.294 121.223 0.003 0.000 2.109 89 L HA -0.118 4.222 4.340 0.001 0.000 0.207 89 L C 2.545 179.415 176.870 0.000 0.000 1.086 89 L CA 0.663 55.506 54.840 0.004 0.000 0.760 89 L CB -0.261 41.804 42.059 0.010 0.000 0.910 89 L HN 0.123 nan 8.230 nan 0.000 0.437 90 L N -0.964 120.259 121.223 0.000 0.000 2.270 90 L HA 0.012 4.353 4.340 0.001 0.000 0.210 90 L C 1.123 177.986 176.870 -0.012 0.000 1.104 90 L CA -0.025 54.812 54.840 -0.004 0.000 0.804 90 L CB -0.248 41.810 42.059 -0.000 0.000 0.937 90 L HN 0.100 nan 8.230 nan 0.000 0.450 91 R N 0.500 120.994 120.500 -0.010 0.000 2.500 91 R HA 0.050 4.390 4.340 0.001 0.000 0.281 91 R C 1.145 177.432 176.300 -0.021 0.000 0.953 91 R CA 1.120 57.211 56.100 -0.014 0.000 1.108 91 R CB -0.006 30.288 30.300 -0.010 0.000 0.901 91 R HN 0.393 nan 8.270 nan 0.000 0.410 92 G N 1.097 109.881 108.800 -0.027 0.000 2.232 92 G HA2 -0.275 3.685 3.960 0.001 0.000 0.226 92 G HA3 -0.275 3.685 3.960 0.001 0.000 0.226 92 G C 0.100 174.967 174.900 -0.056 0.000 0.996 92 G CA -0.181 44.897 45.100 -0.037 0.000 0.626 92 G HN 0.878 nan 8.290 nan 0.000 0.509 93 A N 0.521 123.309 122.820 -0.053 0.000 2.401 93 A HA 0.573 4.894 4.320 0.001 0.000 0.259 93 A C 1.061 178.586 177.584 -0.097 0.000 1.103 93 A CA 0.733 52.726 52.037 -0.074 0.000 0.789 93 A CB 0.331 19.302 19.000 -0.048 0.000 1.035 93 A HN 0.212 nan 8.150 nan 0.000 0.491 94 D N 0.880 121.170 120.400 -0.183 0.000 2.213 94 D HA 0.050 4.690 4.640 0.001 0.000 0.205 94 D C 0.276 176.495 176.300 -0.135 0.000 0.961 94 D CA 1.244 55.089 54.000 -0.258 0.000 0.853 94 D CB 0.221 40.608 40.800 -0.689 0.000 0.967 94 D HN 0.611 nan 8.370 nan 0.000 0.496 95 M N 0.950 120.478 119.600 -0.120 0.000 2.378 95 M HA 0.302 4.782 4.480 0.001 0.000 0.289 95 M C -2.146 174.144 176.300 -0.016 0.000 1.136 95 M CA -0.486 54.808 55.300 -0.010 0.000 0.917 95 M CB 2.992 35.643 32.600 0.085 0.000 1.669 95 M HN -0.410 nan 8.290 nan 0.000 0.461 96 V N 4.821 124.695 119.914 -0.066 0.000 2.483 96 V HA 0.511 4.632 4.120 0.001 0.000 0.297 96 V C -1.176 174.856 176.094 -0.102 0.000 1.027 96 V CA -0.516 61.776 62.300 -0.013 0.000 0.855 96 V CB 1.824 33.641 31.823 -0.010 0.000 0.995 96 V HN 0.706 nan 8.190 nan 0.000 0.424 97 F N 3.534 123.490 119.950 0.009 0.000 2.408 97 F HA 0.592 5.120 4.527 0.000 0.000 0.344 97 F C 0.238 176.054 175.800 0.026 0.000 1.112 97 F CA -0.566 57.447 58.000 0.022 0.000 1.096 97 F CB 1.810 40.826 39.000 0.027 0.000 1.129 97 F HN 0.173 nan 8.300 nan 0.000 0.486 98 V N 2.735 122.748 119.914 0.164 0.000 2.378 98 V HA 0.417 4.537 4.120 0.001 0.000 0.288 98 V C -0.121 176.049 176.094 0.126 0.000 1.016 98 V CA -0.525 61.844 62.300 0.116 0.000 0.840 98 V CB 1.495 33.352 31.823 0.058 0.000 0.994 98 V HN 0.801 nan 8.190 nan 0.000 0.431 99 T N 3.854 118.482 114.554 0.122 0.000 2.856 99 T HA 0.867 5.217 4.350 0.001 0.000 0.283 99 T C -0.535 174.208 174.700 0.072 0.000 1.008 99 T CA 0.152 62.315 62.100 0.105 0.000 0.997 99 T CB 1.463 70.400 68.868 0.114 0.000 0.992 99 T HN 1.141 nan 8.240 nan 0.000 0.454 100 A N 2.410 125.264 122.820 0.057 0.000 2.612 100 A HA 0.765 5.085 4.320 0.001 0.000 0.293 100 A C -0.155 177.452 177.584 0.038 0.000 1.075 100 A CA -0.520 51.544 52.037 0.044 0.000 0.680 100 A CB 1.162 20.184 19.000 0.036 0.000 1.279 100 A HN 1.107 nan 8.150 nan 0.000 0.411 101 G N 1.344 110.169 108.800 0.041 0.000 2.393 101 G HA2 0.503 4.463 3.960 0.001 0.000 0.311 101 G HA3 0.503 4.463 3.960 0.001 0.000 0.311 101 G C -0.269 174.648 174.900 0.029 0.000 1.067 101 G CA -0.240 44.885 45.100 0.042 0.000 1.000 101 G HN 0.570 nan 8.290 nan 0.000 0.422 102 E N 0.799 121.005 120.200 0.010 0.000 2.404 102 E HA 0.372 4.722 4.350 0.001 0.000 0.261 102 E C 1.186 177.791 176.600 0.009 0.000 1.074 102 E CA 1.139 57.542 56.400 0.005 0.000 0.917 102 E CB 1.615 31.310 29.700 -0.010 0.000 0.965 102 E HN 0.799 nan 8.360 nan 0.000 0.433 103 G N 1.573 110.379 108.800 0.011 0.000 2.352 103 G HA2 -0.189 3.771 3.960 0.001 0.000 0.204 103 G HA3 -0.189 3.771 3.960 0.001 0.000 0.204 103 G C 0.641 175.554 174.900 0.022 0.000 1.004 103 G CA -0.033 45.077 45.100 0.016 0.000 0.648 103 G HN 0.769 nan 8.290 nan 0.000 0.491 104 G N -0.357 108.456 108.800 0.022 0.000 2.494 104 G HA2 0.566 4.526 3.960 0.001 0.000 0.270 104 G HA3 0.566 4.526 3.960 0.001 0.000 0.270 104 G C 1.205 176.113 174.900 0.013 0.000 1.423 104 G CA 0.580 45.691 45.100 0.018 0.000 1.055 104 G HN 1.177 nan 8.290 nan 0.000 0.536 105 G N -1.889 106.918 108.800 0.011 0.000 2.570 105 G HA2 0.087 4.048 3.960 0.001 0.000 0.209 105 G HA3 0.087 4.048 3.960 0.001 0.000 0.209 105 G C 1.653 176.559 174.900 0.010 0.000 1.168 105 G CA 1.399 46.505 45.100 0.009 0.000 0.831 105 G HN 0.543 nan 8.290 nan 0.000 0.564 106 T N 1.130 115.690 114.554 0.010 0.000 2.701 106 T HA 0.015 4.365 4.350 0.001 0.000 0.263 106 T C 2.475 177.184 174.700 0.014 0.000 1.040 106 T CA 1.520 63.626 62.100 0.011 0.000 1.147 106 T CB -0.627 68.247 68.868 0.010 0.000 0.865 106 T HN 0.296 nan 8.240 nan 0.000 0.426 107 G N 1.270 110.080 108.800 0.017 0.000 2.433 107 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 107 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 107 G C 1.745 176.655 174.900 0.017 0.000 1.186 107 G CA 1.567 46.679 45.100 0.020 0.000 0.779 107 G HN 0.448 nan 8.290 nan 0.000 0.543 108 T N 0.876 115.438 114.554 0.014 0.000 2.665 108 T HA -0.088 4.262 4.350 0.001 0.000 0.268 108 T C 2.433 177.139 174.700 0.010 0.000 1.035 108 T CA 1.724 63.831 62.100 0.011 0.000 1.151 108 T CB -0.590 68.283 68.868 0.009 0.000 0.862 108 T HN 0.377 nan 8.240 nan 0.000 0.438 109 G N 0.162 108.968 108.800 0.010 0.000 2.453 109 G HA2 0.152 4.113 3.960 0.001 0.000 0.215 109 G HA3 0.152 4.113 3.960 0.001 0.000 0.215 109 G C 1.605 176.511 174.900 0.009 0.000 1.147 109 G CA 0.757 45.862 45.100 0.008 0.000 0.802 109 G HN 0.572 nan 8.290 nan 0.000 0.535 110 G N 0.644 109.451 108.800 0.012 0.000 2.595 110 G HA2 0.257 4.218 3.960 0.001 0.000 0.213 110 G HA3 0.257 4.218 3.960 0.001 0.000 0.213 110 G C 1.942 176.851 174.900 0.015 0.000 1.141 110 G CA 1.211 46.319 45.100 0.013 0.000 0.806 110 G HN 0.507 nan 8.290 nan 0.000 0.530 111 A N 1.912 124.743 122.820 0.017 0.000 1.892 111 A HA -0.007 4.314 4.320 0.001 0.000 0.218 111 A C 0.633 178.226 177.584 0.014 0.000 1.188 111 A CA 2.011 54.060 52.037 0.020 0.000 0.631 111 A CB -1.188 17.826 19.000 0.024 0.000 0.822 111 A HN 0.364 nan 8.150 nan 0.000 0.447 112 P HA -0.062 nan 4.420 nan 0.000 0.218 112 P C 1.541 178.844 177.300 0.005 0.000 1.149 112 P CA 1.024 64.127 63.100 0.005 0.000 0.817 112 P CB -0.075 31.627 31.700 0.004 0.000 0.785 113 V N -0.482 119.436 119.914 0.007 0.000 2.307 113 V HA -0.193 3.928 4.120 0.001 0.000 0.245 113 V C 2.442 178.540 176.094 0.007 0.000 1.045 113 V CA 1.729 64.033 62.300 0.006 0.000 1.024 113 V CB -1.243 30.584 31.823 0.007 0.000 0.651 113 V HN -0.039 nan 8.190 nan 0.000 0.449 114 V N 0.559 120.480 119.914 0.011 0.000 2.255 114 V HA -0.292 3.829 4.120 0.001 0.000 0.247 114 V C 2.759 178.857 176.094 0.008 0.000 1.051 114 V CA 2.194 64.502 62.300 0.013 0.000 1.018 114 V CB -1.323 30.514 31.823 0.022 0.000 0.641 114 V HN 0.556 nan 8.190 nan 0.000 0.445 115 A N -0.595 122.229 122.820 0.006 0.000 1.908 115 A HA -0.263 4.057 4.320 0.001 0.000 0.218 115 A C 2.567 180.147 177.584 -0.008 0.000 1.181 115 A CA 2.373 54.408 52.037 -0.003 0.000 0.627 115 A CB -0.848 18.148 19.000 -0.005 0.000 0.818 115 A HN 0.497 nan 8.150 nan 0.000 0.445 116 S N -0.572 115.126 115.700 -0.004 0.000 2.382 116 S HA -0.108 4.363 4.470 0.001 0.000 0.228 116 S C 1.891 176.488 174.600 -0.005 0.000 1.027 116 S CA 1.357 59.554 58.200 -0.005 0.000 0.991 116 S CB -0.540 62.658 63.200 -0.003 0.000 0.823 116 S HN 0.491 nan 8.310 nan 0.000 0.469 117 I N 1.546 122.114 120.570 -0.002 0.000 2.142 117 I HA -0.146 4.025 4.170 0.001 0.000 0.240 117 I C 2.865 178.980 176.117 -0.004 0.000 1.078 117 I CA 1.117 62.416 61.300 -0.002 0.000 1.343 117 I CB -0.654 37.347 38.000 0.001 0.000 1.046 117 I HN 0.372 nan 8.210 nan 0.000 0.405 118 A N 0.766 123.582 122.820 -0.006 0.000 1.892 118 A HA -0.287 4.034 4.320 0.001 0.000 0.218 118 A C 2.413 179.990 177.584 -0.013 0.000 1.188 118 A CA 2.138 54.169 52.037 -0.010 0.000 0.631 118 A CB -0.717 18.274 19.000 -0.015 0.000 0.822 118 A HN 0.339 nan 8.150 nan 0.000 0.447 119 R N -0.283 120.209 120.500 -0.015 0.000 2.075 119 R HA -0.129 4.212 4.340 0.001 0.000 0.232 119 R C 2.310 178.604 176.300 -0.010 0.000 1.126 119 R CA 1.798 57.889 56.100 -0.015 0.000 0.963 119 R CB -0.239 30.050 30.300 -0.018 0.000 0.858 119 R HN 0.597 nan 8.270 nan 0.000 0.435 120 K N 0.516 120.911 120.400 -0.008 0.000 2.063 120 K HA -0.151 4.170 4.320 0.001 0.000 0.208 120 K C 1.863 178.460 176.600 -0.005 0.000 1.048 120 K CA 1.507 57.790 56.287 -0.006 0.000 0.928 120 K CB -0.136 32.361 32.500 -0.005 0.000 0.713 120 K HN 0.224 nan 8.250 nan 0.000 0.442 121 L N -0.266 120.954 121.223 -0.005 0.000 2.353 121 L HA -0.057 4.283 4.340 0.001 0.000 0.220 121 L C 1.429 178.299 176.870 -0.001 0.000 1.133 121 L CA 0.986 55.824 54.840 -0.004 0.000 0.798 121 L CB -0.322 41.734 42.059 -0.006 0.000 0.922 121 L HN 0.700 nan 8.230 nan 0.000 0.445 122 G N -0.646 108.154 108.800 -0.000 0.000 2.157 122 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 122 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 122 G C 0.397 175.308 174.900 0.019 0.000 0.979 122 G CA -0.020 45.084 45.100 0.007 0.000 0.650 122 G HN 0.551 nan 8.290 nan 0.000 0.529 123 A N -0.142 122.685 122.820 0.011 0.000 2.445 123 A HA 0.617 4.937 4.320 0.001 0.000 0.242 123 A C 0.676 178.274 177.584 0.024 0.000 1.075 123 A CA 0.275 52.325 52.037 0.021 0.000 0.777 123 A CB 0.505 19.500 19.000 -0.007 0.000 1.013 123 A HN 1.628 nan 8.150 nan 0.000 0.493 124 L N 2.507 123.776 121.223 0.077 0.000 2.500 124 L HA 0.295 4.636 4.340 0.001 0.000 0.272 124 L C 0.129 176.953 176.870 -0.077 0.000 1.149 124 L CA 1.186 56.039 54.840 0.022 0.000 0.897 124 L CB 0.100 42.217 42.059 0.097 0.000 1.178 124 L HN 0.594 nan 8.230 nan 0.000 0.473 125 T N 5.241 119.733 114.554 -0.105 0.000 2.772 125 T HA 0.527 4.877 4.350 0.001 0.000 0.288 125 T C -0.576 174.012 174.700 -0.188 0.000 0.994 125 T CA -0.383 61.635 62.100 -0.136 0.000 0.951 125 T CB 1.049 69.873 68.868 -0.073 0.000 0.933 125 T HN 0.334 nan 8.240 nan 0.000 0.447 126 V N 3.213 122.936 119.914 -0.319 0.000 2.407 126 V HA 0.642 4.763 4.120 0.001 0.000 0.291 126 V C 0.775 176.782 176.094 -0.145 0.000 1.018 126 V CA -0.895 61.217 62.300 -0.313 0.000 0.842 126 V CB 1.658 33.099 31.823 -0.637 0.000 0.996 126 V HN 0.988 nan 8.190 nan 0.000 0.426 127 G N 3.436 112.212 108.800 -0.041 0.000 2.415 127 G HA2 0.544 4.505 3.960 0.001 0.000 0.269 127 G HA3 0.544 4.505 3.960 0.001 0.000 0.269 127 G C -0.778 174.172 174.900 0.083 0.000 1.209 127 G CA -0.272 44.847 45.100 0.032 0.000 0.835 127 G HN 0.610 nan 8.290 nan 0.000 0.534 128 V N 2.762 122.750 119.914 0.123 0.000 2.462 128 V HA 0.525 4.646 4.120 0.001 0.000 0.288 128 V C -0.010 176.130 176.094 0.077 0.000 1.020 128 V CA -0.669 61.703 62.300 0.120 0.000 0.857 128 V CB 0.942 32.872 31.823 0.179 0.000 1.013 128 V HN 0.927 nan 8.190 nan 0.000 0.431 129 V N 1.541 121.481 119.914 0.044 0.000 3.078 129 V HA 0.942 5.063 4.120 0.001 0.000 0.311 129 V C -0.035 176.054 176.094 -0.009 0.000 1.138 129 V CA -0.550 61.763 62.300 0.022 0.000 1.007 129 V CB 2.270 34.103 31.823 0.016 0.000 1.045 129 V HN 0.813 nan 8.190 nan 0.000 0.432 130 T N 0.450 114.988 114.554 -0.027 0.000 2.902 130 T HA 0.662 5.012 4.350 0.001 0.000 0.283 130 T C -0.227 174.418 174.700 -0.093 0.000 1.009 130 T CA -0.636 61.415 62.100 -0.082 0.000 1.051 130 T CB 1.575 70.376 68.868 -0.112 0.000 0.999 130 T HN 0.984 nan 8.240 nan 0.000 0.474 131 R N 2.576 122.995 120.500 -0.135 0.000 2.357 131 R HA 0.424 4.765 4.340 0.001 0.000 0.296 131 R C -2.330 173.837 176.300 -0.221 0.000 1.052 131 R CA -2.114 53.904 56.100 -0.136 0.000 0.988 131 R CB 0.642 30.864 30.300 -0.129 0.000 1.025 131 R HN 0.490 nan 8.270 nan 0.000 0.469 132 P HA -0.014 nan 4.420 nan 0.000 0.272 132 P C -0.708 176.404 177.300 -0.313 0.000 1.240 132 P CA 0.081 63.067 63.100 -0.191 0.000 0.791 132 P CB 0.409 32.082 31.700 -0.044 0.000 0.978 133 F N -0.063 119.653 119.950 -0.390 0.000 2.506 133 F HA 0.006 4.533 4.527 -0.000 0.000 0.351 133 F C 2.250 177.737 175.800 -0.522 0.000 1.136 133 F CA 0.551 58.169 58.000 -0.638 0.000 1.298 133 F CB -0.250 37.861 39.000 -1.481 0.000 1.145 133 F HN 0.254 nan 8.300 nan 0.000 0.593 134 S N 1.885 117.499 115.700 -0.144 0.000 2.400 134 S HA -0.230 4.240 4.470 0.001 0.000 0.232 134 S C 1.811 176.414 174.600 0.006 0.000 1.025 134 S CA 1.426 59.597 58.200 -0.048 0.000 0.993 134 S CB -0.537 62.672 63.200 0.015 0.000 0.808 134 S HN 0.668 nan 8.310 nan 0.000 0.478 135 F N 1.875 121.892 119.950 0.113 0.000 2.451 135 F HA 0.146 4.673 4.527 0.000 0.000 0.299 135 F C 1.547 177.406 175.800 0.098 0.000 1.101 135 F CA 0.336 58.379 58.000 0.072 0.000 1.436 135 F CB -0.960 38.050 39.000 0.016 0.000 1.074 135 F HN 0.154 nan 8.300 nan 0.000 0.553 136 E N 1.008 121.255 120.200 0.077 0.000 2.418 136 E HA 0.258 4.608 4.350 0.001 0.000 0.197 136 E C 1.145 177.820 176.600 0.126 0.000 1.026 136 E CA 0.490 56.994 56.400 0.173 0.000 0.862 136 E CB -0.353 29.422 29.700 0.125 0.000 0.799 136 E HN 0.589 nan 8.360 nan 0.000 0.518 137 G N 1.211 110.067 108.800 0.093 0.000 2.587 137 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 137 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 137 G C -0.063 174.863 174.900 0.043 0.000 1.236 137 G CA -0.154 44.989 45.100 0.073 0.000 0.820 137 G HN 0.063 nan 8.290 nan 0.000 0.645 138 K N -0.065 120.356 120.400 0.036 0.000 2.103 138 K HA 0.075 4.396 4.320 0.001 0.000 0.204 138 K C 2.695 179.305 176.600 0.018 0.000 1.052 138 K CA 1.523 57.824 56.287 0.022 0.000 0.945 138 K CB -0.151 32.361 32.500 0.020 0.000 0.722 138 K HN 0.483 nan 8.250 nan 0.000 0.443 139 R N 0.145 120.658 120.500 0.022 0.000 2.083 139 R HA -0.113 4.228 4.340 0.001 0.000 0.237 139 R C 2.416 178.727 176.300 0.017 0.000 1.137 139 R CA 1.802 57.913 56.100 0.018 0.000 0.951 139 R CB -0.231 30.082 30.300 0.021 0.000 0.851 139 R HN 0.183 nan 8.270 nan 0.000 0.434 140 R N -0.195 120.320 120.500 0.024 0.000 2.096 140 R HA -0.098 4.243 4.340 0.001 0.000 0.235 140 R C 2.537 178.842 176.300 0.008 0.000 1.127 140 R CA 1.574 57.687 56.100 0.023 0.000 0.968 140 R CB -0.342 29.982 30.300 0.040 0.000 0.861 140 R HN 0.143 nan 8.270 nan 0.000 0.440 141 S N 0.760 116.462 115.700 0.003 0.000 2.368 141 S HA -0.121 4.349 4.470 0.001 0.000 0.225 141 S C 1.616 176.210 174.600 -0.010 0.000 1.030 141 S CA 1.329 59.522 58.200 -0.012 0.000 0.999 141 S CB -0.124 63.067 63.200 -0.015 0.000 0.844 141 S HN 0.273 nan 8.310 nan 0.000 0.459 142 N N 1.277 119.976 118.700 -0.002 0.000 2.142 142 N HA -0.012 4.729 4.740 0.001 0.000 0.186 142 N C 1.953 177.461 175.510 -0.002 0.000 1.023 142 N CA 1.211 54.260 53.050 -0.003 0.000 0.852 142 N CB -0.522 37.966 38.487 0.001 0.000 0.998 142 N HN 0.610 nan 8.380 nan 0.000 0.424 143 Q N 0.199 120.000 119.800 0.001 0.000 2.084 143 Q HA 0.016 4.357 4.340 0.001 0.000 0.202 143 Q C 2.043 178.042 176.000 -0.001 0.000 0.978 143 Q CA 1.455 57.259 55.803 0.002 0.000 0.844 143 Q CB -0.141 28.601 28.738 0.007 0.000 0.898 143 Q HN 0.380 nan 8.270 nan 0.000 0.426 144 A N 1.074 123.891 122.820 -0.005 0.000 1.902 144 A HA -0.255 4.065 4.320 0.001 0.000 0.217 144 A C 1.950 179.525 177.584 -0.015 0.000 1.181 144 A CA 1.721 53.751 52.037 -0.012 0.000 0.623 144 A CB -0.490 18.497 19.000 -0.022 0.000 0.818 144 A HN 0.301 nan 8.150 nan 0.000 0.443 145 E N 0.763 120.953 120.200 -0.016 0.000 2.058 145 E HA -0.195 4.155 4.350 0.001 0.000 0.194 145 E C 1.801 178.394 176.600 -0.012 0.000 0.997 145 E CA 1.904 58.294 56.400 -0.017 0.000 0.801 145 E CB -0.234 29.456 29.700 -0.016 0.000 0.746 145 E HN 0.601 nan 8.360 nan 0.000 0.450 146 N N -0.429 118.266 118.700 -0.008 0.000 2.188 146 N HA -0.068 4.672 4.740 0.001 0.000 0.184 146 N C 1.777 177.285 175.510 -0.004 0.000 1.018 146 N CA 1.263 54.310 53.050 -0.005 0.000 0.858 146 N CB -0.699 37.786 38.487 -0.002 0.000 0.989 146 N HN 0.324 nan 8.380 nan 0.000 0.426 147 G N 1.129 109.927 108.800 -0.003 0.000 2.408 147 G HA2 -0.133 3.828 3.960 0.001 0.000 0.217 147 G HA3 -0.133 3.828 3.960 0.001 0.000 0.217 147 G C 1.672 176.571 174.900 -0.002 0.000 1.150 147 G CA 0.244 45.343 45.100 -0.001 0.000 0.776 147 G HN 0.242 nan 8.290 nan 0.000 0.542 148 I N 1.187 121.753 120.570 -0.006 0.000 2.252 148 I HA -0.103 4.068 4.170 0.001 0.000 0.245 148 I C 3.267 179.381 176.117 -0.005 0.000 1.102 148 I CA 0.841 62.137 61.300 -0.007 0.000 1.385 148 I CB -0.149 37.843 38.000 -0.014 0.000 1.064 148 I HN 0.229 nan 8.210 nan 0.000 0.414 149 A N 0.781 123.597 122.820 -0.006 0.000 1.908 149 A HA -0.216 4.104 4.320 0.001 0.000 0.218 149 A C 2.513 180.095 177.584 -0.003 0.000 1.181 149 A CA 2.059 54.093 52.037 -0.005 0.000 0.627 149 A CB -0.842 18.155 19.000 -0.006 0.000 0.818 149 A HN 0.442 nan 8.150 nan 0.000 0.445 150 A N -0.748 122.070 122.820 -0.002 0.000 1.873 150 A HA 0.020 4.341 4.320 0.001 0.000 0.215 150 A C 2.107 179.690 177.584 -0.001 0.000 1.186 150 A CA 1.656 53.692 52.037 -0.001 0.000 0.616 150 A CB -0.651 18.349 19.000 -0.000 0.000 0.823 150 A HN 0.608 nan 8.150 nan 0.000 0.442 151 L N 0.080 121.303 121.223 0.000 0.000 2.083 151 L HA -0.124 4.216 4.340 0.001 0.000 0.209 151 L C 2.435 179.304 176.870 -0.002 0.000 1.083 151 L CA 2.233 57.073 54.840 0.001 0.000 0.752 151 L CB -0.716 41.345 42.059 0.004 0.000 0.899 151 L HN 0.486 nan 8.230 nan 0.000 0.433 152 R N -0.318 120.181 120.500 -0.001 0.000 2.105 152 R HA -0.199 4.142 4.340 0.001 0.000 0.239 152 R C 2.025 178.321 176.300 -0.006 0.000 1.135 152 R CA 1.880 57.979 56.100 -0.002 0.000 0.967 152 R CB -0.185 30.116 30.300 0.002 0.000 0.861 152 R HN 0.542 nan 8.270 nan 0.000 0.442 153 E N -0.641 119.556 120.200 -0.005 0.000 2.268 153 E HA -0.083 4.268 4.350 0.001 0.000 0.195 153 E C 1.466 178.060 176.600 -0.010 0.000 0.995 153 E CA 1.153 57.548 56.400 -0.007 0.000 0.836 153 E CB 0.229 29.925 29.700 -0.006 0.000 0.763 153 E HN 0.298 nan 8.360 nan 0.000 0.491 154 S N -0.405 115.289 115.700 -0.010 0.000 2.502 154 S HA 0.077 4.548 4.470 0.001 0.000 0.215 154 S C 0.528 175.117 174.600 -0.018 0.000 1.009 154 S CA -0.220 57.973 58.200 -0.012 0.000 0.908 154 S CB 0.522 63.718 63.200 -0.007 0.000 0.801 154 S HN 0.170 nan 8.310 nan 0.000 0.505 155 C N 2.307 121.594 119.300 -0.022 0.000 2.366 155 C HA 0.378 4.838 4.460 0.001 0.000 0.345 155 C C 1.582 176.547 174.990 -0.041 0.000 1.209 155 C CA -0.942 58.055 59.018 -0.035 0.000 2.050 155 C CB 1.052 28.773 27.740 -0.032 0.000 2.359 155 C HN 0.458 nan 8.230 nan 0.000 0.527 156 D N 0.735 121.101 120.400 -0.057 0.000 2.092 156 D HA -0.063 4.578 4.640 0.001 0.000 0.193 156 D C 0.471 176.736 176.300 -0.060 0.000 0.994 156 D CA 1.618 55.581 54.000 -0.062 0.000 0.828 156 D CB 0.199 40.952 40.800 -0.079 0.000 0.963 156 D HN 0.560 nan 8.370 nan 0.000 0.450 157 T N 0.230 114.744 114.554 -0.067 0.000 2.886 157 T HA 0.445 4.796 4.350 0.001 0.000 0.292 157 T C -1.044 173.637 174.700 -0.031 0.000 1.012 157 T CA -0.599 61.472 62.100 -0.048 0.000 0.982 157 T CB 2.389 71.221 68.868 -0.060 0.000 1.018 157 T HN -0.127 nan 8.240 nan 0.000 0.451 158 L N 4.626 125.848 121.223 -0.002 0.000 2.342 158 L HA 0.639 4.979 4.340 0.001 0.000 0.276 158 L C -1.151 175.739 176.870 0.034 0.000 0.997 158 L CA -0.515 54.332 54.840 0.013 0.000 0.838 158 L CB 0.538 42.603 42.059 0.011 0.000 1.224 158 L HN 0.637 nan 8.230 nan 0.000 0.416 159 I N 5.719 126.316 120.570 0.045 0.000 2.352 159 I HA 0.320 4.491 4.170 0.001 0.000 0.290 159 I C -0.440 175.699 176.117 0.037 0.000 1.036 159 I CA -0.489 60.844 61.300 0.055 0.000 1.336 159 I CB 1.294 39.339 38.000 0.074 0.000 1.407 159 I HN 0.279 nan 8.210 nan 0.000 0.497 160 V N 8.057 127.984 119.914 0.022 0.000 2.384 160 V HA 0.407 4.528 4.120 0.001 0.000 0.287 160 V C 0.017 176.098 176.094 -0.023 0.000 1.020 160 V CA -0.491 61.805 62.300 -0.006 0.000 0.850 160 V CB 1.632 33.443 31.823 -0.021 0.000 0.987 160 V HN 0.458 nan 8.190 nan 0.000 0.436 161 I N 7.755 128.302 120.570 -0.039 0.000 2.330 161 I HA 0.357 4.528 4.170 0.001 0.000 0.289 161 I C -2.259 173.788 176.117 -0.115 0.000 1.001 161 I CA -1.965 59.298 61.300 -0.062 0.000 1.193 161 I CB 2.060 40.029 38.000 -0.051 0.000 1.345 161 I HN 0.427 nan 8.210 nan 0.000 0.461 162 P HA 0.177 nan 4.420 nan 0.000 0.279 162 P C -0.177 176.979 177.300 -0.239 0.000 1.318 162 P CA -0.210 62.793 63.100 -0.162 0.000 0.819 162 P CB 0.692 32.322 31.700 -0.116 0.000 0.927 163 N N 2.541 120.993 118.700 -0.414 0.000 2.205 163 N HA -0.158 4.582 4.740 0.001 0.000 0.186 163 N C 1.006 176.216 175.510 -0.500 0.000 1.015 163 N CA 1.292 53.898 53.050 -0.739 0.000 0.862 163 N CB -0.457 37.054 38.487 -1.627 0.000 0.986 163 N HN 0.391 nan 8.380 nan 0.000 0.429 164 D N 0.396 120.627 120.400 -0.282 0.000 2.158 164 D HA -0.127 4.513 4.640 0.001 0.000 0.197 164 D C 1.801 178.106 176.300 0.008 0.000 0.995 164 D CA 0.825 54.808 54.000 -0.028 0.000 0.846 164 D CB -0.015 40.764 40.800 -0.035 0.000 0.941 164 D HN 0.191 nan 8.370 nan 0.000 0.456 165 R N 0.162 120.634 120.500 -0.047 0.000 2.189 165 R HA 0.043 4.383 4.340 0.001 0.000 0.218 165 R C 2.437 178.740 176.300 0.005 0.000 1.074 165 R CA 0.071 56.160 56.100 -0.018 0.000 0.991 165 R CB -0.671 29.607 30.300 -0.037 0.000 0.883 165 R HN 0.337 nan 8.270 nan 0.000 0.457 166 L N 0.505 121.728 121.223 0.001 0.000 2.131 166 L HA -0.124 4.217 4.340 0.001 0.000 0.210 166 L C 2.165 179.090 176.870 0.091 0.000 1.092 166 L CA 0.979 55.844 54.840 0.042 0.000 0.759 166 L CB -0.411 41.679 42.059 0.051 0.000 0.903 166 L HN 0.109 nan 8.230 nan 0.000 0.435 167 L N -0.791 120.513 121.223 0.134 0.000 2.376 167 L HA -0.151 4.189 4.340 0.001 0.000 0.219 167 L C 1.914 178.823 176.870 0.065 0.000 1.133 167 L CA 0.700 55.609 54.840 0.116 0.000 0.816 167 L CB -0.313 41.837 42.059 0.151 0.000 0.933 167 L HN 0.371 nan 8.230 nan 0.000 0.449 168 Q N -0.451 119.379 119.800 0.050 0.000 2.365 168 Q HA 0.172 4.513 4.340 0.001 0.000 0.203 168 Q C 0.029 176.045 176.000 0.026 0.000 0.929 168 Q CA 0.227 56.048 55.803 0.031 0.000 0.948 168 Q CB 0.333 29.084 28.738 0.022 0.000 1.043 168 Q HN 0.470 nan 8.270 nan 0.000 0.505 169 M N -1.565 118.054 119.600 0.031 0.000 2.761 169 M HA 0.538 5.018 4.480 0.001 0.000 0.305 169 M C 0.709 177.025 176.300 0.028 0.000 1.235 169 M CA -0.412 54.903 55.300 0.026 0.000 0.850 169 M CB 1.824 34.438 32.600 0.024 0.000 1.744 169 M HN 0.147 nan 8.290 nan 0.000 0.480 170 G N 0.767 109.581 108.800 0.023 0.000 2.596 170 G HA2 -0.186 3.774 3.960 0.001 0.000 0.295 170 G HA3 -0.186 3.774 3.960 0.001 0.000 0.295 170 G C -0.978 173.933 174.900 0.018 0.000 1.240 170 G CA -0.112 45.001 45.100 0.021 0.000 0.985 170 G HN 0.726 nan 8.290 nan 0.000 0.555 171 D N 1.510 121.920 120.400 0.016 0.000 2.232 171 D HA 0.541 5.182 4.640 0.001 0.000 0.242 171 D C 1.261 177.565 176.300 0.006 0.000 1.093 171 D CA 0.359 54.364 54.000 0.009 0.000 0.845 171 D CB 1.364 42.168 40.800 0.006 0.000 1.124 171 D HN 0.752 nan 8.370 nan 0.000 0.467 172 A N 2.310 125.132 122.820 0.003 0.000 2.076 172 A HA -0.081 4.239 4.320 0.001 0.000 0.220 172 A C 1.671 179.249 177.584 -0.011 0.000 1.160 172 A CA 1.599 53.635 52.037 -0.001 0.000 0.653 172 A CB -0.097 18.903 19.000 -0.000 0.000 0.801 172 A HN 0.565 nan 8.150 nan 0.000 0.455 173 A N -0.012 122.802 122.820 -0.011 0.000 2.370 173 A HA 0.455 4.776 4.320 0.001 0.000 0.238 173 A C 0.821 178.392 177.584 -0.023 0.000 1.289 173 A CA 0.289 52.315 52.037 -0.018 0.000 0.885 173 A CB -1.128 17.864 19.000 -0.013 0.000 0.961 173 A HN 0.813 nan 8.150 nan 0.000 0.499 174 V N 0.039 119.939 119.914 -0.023 0.000 2.655 174 V HA 0.422 4.542 4.120 0.001 0.000 0.300 174 V C 0.678 176.742 176.094 -0.050 0.000 1.044 174 V CA -0.288 61.996 62.300 -0.026 0.000 1.095 174 V CB 0.229 32.041 31.823 -0.018 0.000 0.952 174 V HN 0.551 nan 8.190 nan 0.000 0.485 175 S N 4.006 119.682 115.700 -0.039 0.000 2.634 175 S HA 0.329 4.800 4.470 0.001 0.000 0.261 175 S C 0.814 175.375 174.600 -0.065 0.000 1.271 175 S CA -0.204 57.964 58.200 -0.052 0.000 0.985 175 S CB 1.079 64.265 63.200 -0.024 0.000 0.968 175 S HN 0.818 nan 8.310 nan 0.000 0.568 176 L N 0.928 122.107 121.223 -0.073 0.000 2.012 176 L HA -0.033 4.307 4.340 0.001 0.000 0.210 176 L C 3.303 180.262 176.870 0.147 0.000 1.073 176 L CA 2.941 57.761 54.840 -0.034 0.000 0.748 176 L CB -1.393 40.654 42.059 -0.019 0.000 0.891 176 L HN 0.924 nan 8.230 nan 0.000 0.431 177 M N -1.980 117.691 119.600 0.119 0.000 2.117 177 M HA -0.219 4.262 4.480 0.001 0.000 0.262 177 M C 1.988 178.373 176.300 0.141 0.000 1.065 177 M CA 2.523 57.913 55.300 0.149 0.000 1.114 177 M CB -1.730 30.914 32.600 0.074 0.000 1.361 177 M HN 0.400 nan 8.290 nan 0.000 0.408 178 D N 0.537 120.982 120.400 0.075 0.000 2.117 178 D HA -0.003 4.637 4.640 0.001 0.000 0.197 178 D C 2.353 178.696 176.300 0.072 0.000 0.987 178 D CA 1.919 55.955 54.000 0.060 0.000 0.829 178 D CB -0.454 40.361 40.800 0.024 0.000 0.961 178 D HN 0.646 nan 8.370 nan 0.000 0.460 179 A N 0.325 123.161 122.820 0.026 0.000 1.877 179 A HA -0.140 4.180 4.320 0.001 0.000 0.216 179 A C 2.099 179.729 177.584 0.077 0.000 1.186 179 A CA 0.983 53.007 52.037 -0.022 0.000 0.620 179 A CB -1.006 17.790 19.000 -0.340 0.000 0.822 179 A HN 0.153 nan 8.150 nan 0.000 0.443 180 F N -0.360 119.711 119.950 0.200 0.000 2.234 180 F HA -0.060 4.468 4.527 0.002 0.000 0.299 180 F C 2.576 178.464 175.800 0.146 0.000 1.087 180 F CA 1.341 59.482 58.000 0.235 0.000 1.340 180 F CB -0.131 38.979 39.000 0.184 0.000 1.031 180 F HN 0.086 nan 8.300 nan 0.000 0.500 181 R N -0.063 120.590 120.500 0.255 0.000 2.120 181 R HA -0.137 4.204 4.340 0.001 0.000 0.234 181 R C 2.439 178.810 176.300 0.118 0.000 1.123 181 R CA 1.524 57.716 56.100 0.154 0.000 0.975 181 R CB -0.544 29.819 30.300 0.105 0.000 0.866 181 R HN 0.335 nan 8.270 nan 0.000 0.446 182 S N 0.200 115.970 115.700 0.117 0.000 2.428 182 S HA -0.018 4.453 4.470 0.001 0.000 0.230 182 S C 2.139 176.785 174.600 0.077 0.000 1.014 182 S CA 0.772 59.023 58.200 0.086 0.000 0.957 182 S CB 0.090 63.340 63.200 0.083 0.000 0.784 182 S HN 0.325 nan 8.310 nan 0.000 0.499 183 A N 2.312 125.195 122.820 0.104 0.000 1.930 183 A HA -0.047 4.274 4.320 0.001 0.000 0.217 183 A C 1.932 179.557 177.584 0.068 0.000 1.175 183 A CA 1.503 53.573 52.037 0.055 0.000 0.627 183 A CB -0.774 18.261 19.000 0.058 0.000 0.815 183 A HN 0.504 nan 8.150 nan 0.000 0.443 184 D N -0.386 120.075 120.400 0.102 0.000 2.117 184 D HA -0.157 4.483 4.640 0.001 0.000 0.197 184 D C 1.874 178.200 176.300 0.044 0.000 0.987 184 D CA 1.697 55.741 54.000 0.073 0.000 0.829 184 D CB -0.359 40.484 40.800 0.073 0.000 0.961 184 D HN 0.584 nan 8.370 nan 0.000 0.460 185 E N 0.812 121.039 120.200 0.044 0.000 2.077 185 E HA -0.130 4.221 4.350 0.001 0.000 0.193 185 E C 1.974 178.588 176.600 0.022 0.000 0.989 185 E CA 0.588 57.005 56.400 0.029 0.000 0.800 185 E CB -0.391 29.328 29.700 0.032 0.000 0.746 185 E HN 0.076 nan 8.360 nan 0.000 0.452 186 V N 0.071 119.998 119.914 0.022 0.000 2.515 186 V HA -0.149 3.972 4.120 0.001 0.000 0.250 186 V C 2.157 178.260 176.094 0.015 0.000 1.058 186 V CA 1.374 63.682 62.300 0.014 0.000 1.064 186 V CB -0.249 31.574 31.823 0.001 0.000 0.675 186 V HN 0.346 nan 8.190 nan 0.000 0.461 187 L N -0.721 120.513 121.223 0.019 0.000 2.017 187 L HA -0.153 4.187 4.340 0.001 0.000 0.208 187 L C 2.495 179.374 176.870 0.015 0.000 1.073 187 L CA 1.786 56.641 54.840 0.025 0.000 0.745 187 L CB -0.721 41.358 42.059 0.034 0.000 0.894 187 L HN 0.441 nan 8.230 nan 0.000 0.432 188 L N 0.383 121.612 121.223 0.010 0.000 2.012 188 L HA -0.235 4.105 4.340 0.001 0.000 0.210 188 L C 2.246 179.110 176.870 -0.010 0.000 1.073 188 L CA 1.887 56.725 54.840 -0.002 0.000 0.748 188 L CB -0.972 41.087 42.059 0.001 0.000 0.891 188 L HN 0.236 nan 8.230 nan 0.000 0.431 189 N N 0.520 119.222 118.700 0.003 0.000 2.094 189 N HA -0.159 4.581 4.740 0.001 0.000 0.191 189 N C 1.816 177.332 175.510 0.009 0.000 1.023 189 N CA 1.639 54.694 53.050 0.007 0.000 0.857 189 N CB -1.006 37.490 38.487 0.015 0.000 1.013 189 N HN 0.607 nan 8.380 nan 0.000 0.426 190 G N 0.769 109.579 108.800 0.017 0.000 2.404 190 G HA2 -0.153 3.807 3.960 0.001 0.000 0.215 190 G HA3 -0.153 3.807 3.960 0.001 0.000 0.215 190 G C 1.758 176.676 174.900 0.030 0.000 1.174 190 G CA 0.845 45.971 45.100 0.043 0.000 0.780 190 G HN 0.204 nan 8.290 nan 0.000 0.537 191 V N 0.474 120.345 119.914 -0.071 0.000 2.244 191 V HA -0.220 3.901 4.120 0.001 0.000 0.244 191 V C 2.745 178.675 176.094 -0.273 0.000 1.042 191 V CA 2.286 64.373 62.300 -0.355 0.000 1.006 191 V CB -0.692 30.847 31.823 -0.472 0.000 0.641 191 V HN 0.468 nan 8.190 nan 0.000 0.446 192 Q N 0.174 119.892 119.800 -0.138 0.000 2.135 192 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 192 Q C 2.224 178.208 176.000 -0.025 0.000 0.981 192 Q CA 1.910 57.669 55.803 -0.073 0.000 0.856 192 Q CB -0.533 28.189 28.738 -0.027 0.000 0.902 192 Q HN 0.675 nan 8.270 nan 0.000 0.425 193 G N 0.606 109.404 108.800 -0.003 0.000 2.450 193 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 193 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 193 G C 1.288 176.216 174.900 0.046 0.000 1.130 193 G CA 1.059 46.175 45.100 0.026 0.000 0.760 193 G HN 0.383 nan 8.290 nan 0.000 0.557 194 I N 0.744 121.354 120.570 0.068 0.000 2.512 194 I HA -0.036 4.135 4.170 0.001 0.000 0.247 194 I C 3.147 179.338 176.117 0.124 0.000 1.094 194 I CA 1.471 62.851 61.300 0.134 0.000 1.427 194 I CB -0.490 37.680 38.000 0.284 0.000 1.149 194 I HN 0.241 nan 8.210 nan 0.000 0.438 195 T N -2.044 112.545 114.554 0.058 0.000 2.821 195 T HA -0.158 4.193 4.350 0.001 0.000 0.267 195 T C 1.506 176.228 174.700 0.037 0.000 1.046 195 T CA 1.379 63.508 62.100 0.048 0.000 1.139 195 T CB -0.478 68.341 68.868 -0.082 0.000 0.871 195 T HN 0.110 nan 8.240 nan 0.000 0.454 196 D N 1.289 121.699 120.400 0.017 0.000 2.221 196 D HA 0.016 4.657 4.640 0.001 0.000 0.204 196 D C 1.972 178.296 176.300 0.040 0.000 0.982 196 D CA 0.488 54.502 54.000 0.024 0.000 0.857 196 D CB -0.405 40.406 40.800 0.019 0.000 0.934 196 D HN 0.397 nan 8.370 nan 0.000 0.475 197 L N -0.057 121.197 121.223 0.053 0.000 2.083 197 L HA -0.147 4.193 4.340 0.001 0.000 0.209 197 L C 2.257 179.166 176.870 0.065 0.000 1.083 197 L CA 0.838 55.713 54.840 0.058 0.000 0.752 197 L CB -0.208 41.889 42.059 0.063 0.000 0.899 197 L HN 0.080 nan 8.230 nan 0.000 0.433 198 I N -0.977 119.641 120.570 0.081 0.000 2.400 198 I HA -0.169 4.001 4.170 0.001 0.000 0.248 198 I C 2.572 178.723 176.117 0.057 0.000 1.109 198 I CA 1.535 62.890 61.300 0.091 0.000 1.425 198 I CB -0.340 37.745 38.000 0.141 0.000 1.094 198 I HN 0.331 nan 8.210 nan 0.000 0.425 199 T N -4.036 110.543 114.554 0.041 0.000 3.035 199 T HA -0.040 4.311 4.350 0.001 0.000 0.259 199 T C 1.224 175.937 174.700 0.021 0.000 1.078 199 T CA 0.854 62.966 62.100 0.021 0.000 1.132 199 T CB 0.028 68.898 68.868 0.004 0.000 0.900 199 T HN 0.196 nan 8.240 nan 0.000 0.480 200 T N 3.603 118.173 114.554 0.026 0.000 3.954 200 T HA 0.360 4.711 4.350 0.001 0.000 0.226 200 T C -3.116 171.601 174.700 0.028 0.000 1.049 200 T CA -1.524 60.591 62.100 0.024 0.000 1.481 200 T CB 0.620 69.500 68.868 0.020 0.000 0.853 200 T HN 0.102 nan 8.240 nan 0.000 0.632 201 P HA 0.323 nan 4.420 nan 0.000 0.269 201 P C 0.657 177.975 177.300 0.030 0.000 1.209 201 P CA 0.228 63.349 63.100 0.034 0.000 0.776 201 P CB 1.036 32.758 31.700 0.036 0.000 0.876 202 G N 1.458 110.276 108.800 0.031 0.000 2.882 202 G HA2 0.218 4.179 3.960 0.001 0.000 0.164 202 G HA3 0.218 4.179 3.960 0.001 0.000 0.164 202 G C 1.190 176.107 174.900 0.028 0.000 1.429 202 G CA -0.643 44.473 45.100 0.028 0.000 1.059 202 G HN 0.389 nan 8.290 nan 0.000 0.581 203 L N -0.172 121.067 121.223 0.026 0.000 2.042 203 L HA 0.035 4.375 4.340 0.001 0.000 0.210 203 L C 0.820 177.706 176.870 0.027 0.000 1.076 203 L CA 1.061 55.915 54.840 0.025 0.000 0.749 203 L CB -0.386 41.686 42.059 0.022 0.000 0.893 203 L HN 0.180 nan 8.230 nan 0.000 0.432 204 I N 0.788 121.378 120.570 0.033 0.000 2.337 204 I HA 0.106 4.277 4.170 0.001 0.000 0.285 204 I C -0.100 176.044 176.117 0.045 0.000 1.041 204 I CA -0.314 61.011 61.300 0.041 0.000 1.199 204 I CB 0.637 38.668 38.000 0.051 0.000 1.370 204 I HN 0.087 nan 8.210 nan 0.000 0.470 205 N N 6.958 125.681 118.700 0.039 0.000 2.406 205 N HA 0.174 4.914 4.740 0.001 0.000 0.251 205 N C -1.100 174.434 175.510 0.040 0.000 1.069 205 N CA -0.123 52.950 53.050 0.039 0.000 0.947 205 N CB 1.476 39.983 38.487 0.034 0.000 1.111 205 N HN 0.272 nan 8.380 nan 0.000 0.497 206 V N 4.578 124.517 119.914 0.042 0.000 2.311 206 V HA 0.136 4.256 4.120 0.001 0.000 0.275 206 V C 0.010 176.129 176.094 0.041 0.000 1.022 206 V CA -0.833 61.487 62.300 0.033 0.000 0.830 206 V CB 0.905 32.746 31.823 0.030 0.000 1.012 206 V HN 0.710 nan 8.190 nan 0.000 0.452 207 D N 3.123 123.546 120.400 0.039 0.000 2.466 207 D HA 0.123 4.764 4.640 0.001 0.000 0.262 207 D C 1.115 177.465 176.300 0.085 0.000 1.177 207 D CA -0.805 53.239 54.000 0.074 0.000 1.035 207 D CB 0.615 41.460 40.800 0.076 0.000 1.105 207 D HN 0.222 nan 8.370 nan 0.000 0.551 208 F N 0.698 120.652 119.950 0.008 0.000 2.091 208 F HA -0.175 4.352 4.527 0.001 0.000 0.299 208 F C 2.256 178.053 175.800 -0.005 0.000 1.103 208 F CA 2.401 60.404 58.000 0.004 0.000 1.228 208 F CB -0.745 38.257 39.000 0.003 0.000 0.984 208 F HN 0.408 nan 8.300 nan 0.000 0.477 209 A N 0.071 122.792 122.820 -0.165 0.000 1.908 209 A HA -0.218 4.102 4.320 0.001 0.000 0.218 209 A C 2.033 179.467 177.584 -0.251 0.000 1.181 209 A CA 2.041 53.927 52.037 -0.252 0.000 0.627 209 A CB -1.043 17.920 19.000 -0.061 0.000 0.818 209 A HN 0.495 nan 8.150 nan 0.000 0.445 210 D N -0.258 120.048 120.400 -0.156 0.000 2.117 210 D HA -0.097 4.544 4.640 0.001 0.000 0.197 210 D C 2.129 178.330 176.300 -0.165 0.000 0.987 210 D CA 1.493 55.418 54.000 -0.125 0.000 0.829 210 D CB -0.522 40.239 40.800 -0.065 0.000 0.961 210 D HN 0.241 nan 8.370 nan 0.000 0.460 211 V N 1.170 120.970 119.914 -0.191 0.000 2.261 211 V HA -0.246 3.875 4.120 0.001 0.000 0.246 211 V C 2.521 178.453 176.094 -0.269 0.000 1.047 211 V CA 1.657 63.850 62.300 -0.178 0.000 1.015 211 V CB -0.466 31.296 31.823 -0.102 0.000 0.642 211 V HN 0.140 nan 8.190 nan 0.000 0.446 212 K N 0.244 120.348 120.400 -0.495 0.000 2.074 212 K HA -0.197 4.123 4.320 0.001 0.000 0.209 212 K C 2.170 178.608 176.600 -0.269 0.000 1.048 212 K CA 1.804 57.809 56.287 -0.469 0.000 0.926 212 K CB -0.756 31.305 32.500 -0.731 0.000 0.713 212 K HN 0.500 nan 8.250 nan 0.000 0.444 213 G N 1.189 109.846 108.800 -0.238 0.000 2.476 213 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 213 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 213 G C 1.477 176.296 174.900 -0.136 0.000 1.164 213 G CA 1.170 46.175 45.100 -0.159 0.000 0.768 213 G HN 0.437 nan 8.290 nan 0.000 0.560 214 I N -0.464 120.022 120.570 -0.140 0.000 3.035 214 I HA 0.211 4.381 4.170 0.001 0.000 0.271 214 I C 2.430 178.473 176.117 -0.123 0.000 1.190 214 I CA 0.342 61.566 61.300 -0.126 0.000 1.472 214 I CB 0.191 38.116 38.000 -0.125 0.000 1.116 214 I HN 0.130 nan 8.210 nan 0.000 0.443 215 M N -0.543 118.980 119.600 -0.129 0.000 2.510 215 M HA 0.094 4.575 4.480 0.001 0.000 0.256 215 M C 0.792 177.026 176.300 -0.110 0.000 1.132 215 M CA 0.105 55.337 55.300 -0.115 0.000 1.105 215 M CB 0.150 32.681 32.600 -0.115 0.000 1.375 215 M HN -0.022 nan 8.290 nan 0.000 0.477 216 S N 1.115 116.745 115.700 -0.116 0.000 2.525 216 S HA 0.246 4.717 4.470 0.001 0.000 0.285 216 S C 1.127 175.679 174.600 -0.080 0.000 1.283 216 S CA 0.453 58.596 58.200 -0.096 0.000 1.072 216 S CB 0.333 63.475 63.200 -0.097 0.000 0.867 216 S HN 0.732 nan 8.310 nan 0.000 0.492 217 G N 2.614 111.373 108.800 -0.067 0.000 2.296 217 G HA2 -0.311 3.650 3.960 0.001 0.000 0.282 217 G HA3 -0.311 3.650 3.960 0.001 0.000 0.282 217 G C 0.837 175.701 174.900 -0.061 0.000 1.014 217 G CA 0.454 45.520 45.100 -0.057 0.000 0.812 217 G HN 0.986 nan 8.290 nan 0.000 0.508 218 A N -1.038 121.740 122.820 -0.070 0.000 2.016 218 A HA 0.523 4.843 4.320 0.001 0.000 0.217 218 A C 2.585 180.134 177.584 -0.059 0.000 1.162 218 A CA 1.981 53.970 52.037 -0.080 0.000 0.662 218 A CB -0.377 18.566 19.000 -0.095 0.000 0.812 218 A HN 2.644 nan 8.150 nan 0.000 0.450 219 G N -1.206 107.573 108.800 -0.036 0.000 2.512 219 G HA2 -0.143 3.817 3.960 0.001 0.000 0.240 219 G HA3 -0.143 3.817 3.960 0.001 0.000 0.240 219 G C 0.237 175.150 174.900 0.022 0.000 1.246 219 G CA 0.210 45.306 45.100 -0.007 0.000 0.919 219 G HN 1.330 nan 8.290 nan 0.000 0.577 220 T N -0.412 114.182 114.554 0.068 0.000 2.918 220 T HA 0.732 5.083 4.350 0.001 0.000 0.302 220 T C 0.361 175.183 174.700 0.204 0.000 1.045 220 T CA 0.966 63.131 62.100 0.108 0.000 1.114 220 T CB 1.545 70.473 68.868 0.099 0.000 0.965 220 T HN 2.291 nan 8.240 nan 0.000 0.540 221 A N 2.236 125.162 122.820 0.176 0.000 2.556 221 A HA 0.829 5.150 4.320 0.001 0.000 0.294 221 A C -1.055 176.641 177.584 0.187 0.000 1.091 221 A CA -1.086 51.082 52.037 0.219 0.000 0.704 221 A CB 1.345 20.398 19.000 0.087 0.000 1.300 221 A HN 0.843 nan 8.150 nan 0.000 0.406 222 L N 0.799 122.159 121.223 0.228 0.000 2.283 222 L HA 0.752 5.092 4.340 0.001 0.000 0.259 222 L C -0.255 176.675 176.870 0.102 0.000 1.027 222 L CA -0.553 54.360 54.840 0.121 0.000 0.828 222 L CB 2.269 44.384 42.059 0.093 0.000 1.380 222 L HN 0.843 nan 8.230 nan 0.000 0.425 223 M N 0.082 119.718 119.600 0.060 0.000 2.518 223 M HA 0.729 5.210 4.480 0.001 0.000 0.300 223 M C -1.166 175.157 176.300 0.039 0.000 1.175 223 M CA -0.388 54.942 55.300 0.051 0.000 0.890 223 M CB 2.445 35.071 32.600 0.044 0.000 1.710 223 M HN 0.634 nan 8.290 nan 0.000 0.453 224 G N 4.175 112.998 108.800 0.039 0.000 2.524 224 G HA2 0.744 4.705 3.960 0.001 0.000 0.310 224 G HA3 0.744 4.705 3.960 0.001 0.000 0.310 224 G C -1.570 173.348 174.900 0.031 0.000 1.279 224 G CA -0.535 44.584 45.100 0.032 0.000 0.974 224 G HN 0.674 nan 8.290 nan 0.000 0.484 225 I N 0.494 121.080 120.570 0.026 0.000 2.686 225 I HA 0.686 4.856 4.170 0.001 0.000 0.295 225 I C 0.130 176.262 176.117 0.024 0.000 1.114 225 I CA -0.674 60.642 61.300 0.026 0.000 1.038 225 I CB 2.340 40.354 38.000 0.023 0.000 1.238 225 I HN 0.715 nan 8.210 nan 0.000 0.420 226 G N 2.556 111.371 108.800 0.025 0.000 2.706 226 G HA2 0.652 4.612 3.960 0.001 0.000 0.297 226 G HA3 0.652 4.612 3.960 0.001 0.000 0.297 226 G C -1.363 173.549 174.900 0.020 0.000 1.403 226 G CA -0.414 44.699 45.100 0.022 0.000 0.954 226 G HN 0.672 nan 8.290 nan 0.000 0.500 227 S N -0.531 115.179 115.700 0.018 0.000 2.556 227 S HA 0.960 5.431 4.470 0.001 0.000 0.271 227 S C -0.516 174.092 174.600 0.015 0.000 1.135 227 S CA -0.029 58.181 58.200 0.017 0.000 0.858 227 S CB 2.038 65.248 63.200 0.017 0.000 1.114 227 S HN 2.414 nan 8.310 nan 0.000 0.468 228 A N 1.779 124.607 122.820 0.014 0.000 2.601 228 A HA 0.900 5.220 4.320 0.001 0.000 0.291 228 A C -1.123 176.469 177.584 0.013 0.000 1.075 228 A CA -1.028 51.017 52.037 0.013 0.000 0.671 228 A CB 1.395 20.402 19.000 0.012 0.000 1.277 228 A HN 0.913 nan 8.150 nan 0.000 0.417 229 R N -0.448 120.060 120.500 0.013 0.000 2.867 229 R HA 0.742 5.082 4.340 0.001 0.000 0.268 229 R C 0.552 176.861 176.300 0.016 0.000 1.014 229 R CA -0.036 56.073 56.100 0.014 0.000 0.946 229 R CB 1.888 32.196 30.300 0.013 0.000 1.208 229 R HN 2.384 nan 8.270 nan 0.000 0.477 230 G N 1.243 110.053 108.800 0.017 0.000 2.569 230 G HA2 -0.345 3.616 3.960 0.001 0.000 0.259 230 G HA3 -0.345 3.616 3.960 0.001 0.000 0.259 230 G C -0.368 174.545 174.900 0.023 0.000 1.263 230 G CA 0.219 45.330 45.100 0.019 0.000 0.928 230 G HN 0.705 nan 8.290 nan 0.000 0.572 231 E N 1.109 121.323 120.200 0.024 0.000 2.413 231 E HA 0.399 4.749 4.350 0.001 0.000 0.263 231 E C 1.532 178.150 176.600 0.029 0.000 1.015 231 E CA 1.180 57.599 56.400 0.030 0.000 0.916 231 E CB -0.196 29.521 29.700 0.028 0.000 0.947 231 E HN 2.291 nan 8.360 nan 0.000 0.440 232 G N 3.879 112.702 108.800 0.037 0.000 2.244 232 G HA2 -0.420 3.540 3.960 0.001 0.000 0.274 232 G HA3 -0.420 3.540 3.960 0.001 0.000 0.274 232 G C 0.955 175.863 174.900 0.012 0.000 1.002 232 G CA 1.168 46.284 45.100 0.027 0.000 0.740 232 G HN 0.800 nan 8.290 nan 0.000 0.516 233 R N 0.310 120.819 120.500 0.015 0.000 2.103 233 R HA -0.144 4.197 4.340 0.001 0.000 0.242 233 R C 2.691 178.992 176.300 0.000 0.000 1.142 233 R CA 2.401 58.507 56.100 0.010 0.000 0.960 233 R CB -0.944 29.365 30.300 0.014 0.000 0.858 233 R HN 0.879 nan 8.270 nan 0.000 0.439 234 S N 1.202 116.895 115.700 -0.012 0.000 2.387 234 S HA -0.019 4.452 4.470 0.001 0.000 0.226 234 S C 2.147 176.725 174.600 -0.037 0.000 1.026 234 S CA 0.684 58.867 58.200 -0.029 0.000 0.972 234 S CB -0.374 62.792 63.200 -0.057 0.000 0.814 234 S HN 0.345 nan 8.310 nan 0.000 0.477 235 L N 0.953 122.149 121.223 -0.044 0.000 2.093 235 L HA -0.050 4.291 4.340 0.001 0.000 0.208 235 L C 3.119 179.980 176.870 -0.014 0.000 1.085 235 L CA 1.408 56.225 54.840 -0.039 0.000 0.755 235 L CB -0.598 41.438 42.059 -0.039 0.000 0.904 235 L HN 0.349 nan 8.230 nan 0.000 0.435 236 K N 0.077 120.474 120.400 -0.005 0.000 2.062 236 K HA -0.042 4.279 4.320 0.001 0.000 0.205 236 K C 2.186 178.790 176.600 0.007 0.000 1.051 236 K CA 1.059 57.349 56.287 0.003 0.000 0.941 236 K CB -0.419 32.085 32.500 0.007 0.000 0.719 236 K HN 0.439 nan 8.250 nan 0.000 0.440 237 A N 0.607 123.431 122.820 0.007 0.000 1.908 237 A HA 0.008 4.328 4.320 0.001 0.000 0.218 237 A C 2.497 180.092 177.584 0.017 0.000 1.181 237 A CA 2.194 54.239 52.037 0.013 0.000 0.627 237 A CB -1.112 17.896 19.000 0.013 0.000 0.818 237 A HN 0.632 nan 8.150 nan 0.000 0.445 238 A N -0.406 122.422 122.820 0.014 0.000 1.902 238 A HA -0.182 4.139 4.320 0.001 0.000 0.217 238 A C 2.063 179.663 177.584 0.026 0.000 1.181 238 A CA 1.798 53.850 52.037 0.026 0.000 0.623 238 A CB -0.563 18.448 19.000 0.018 0.000 0.818 238 A HN 0.689 nan 8.150 nan 0.000 0.443 239 E N -0.152 120.058 120.200 0.017 0.000 2.077 239 E HA -0.177 4.174 4.350 0.001 0.000 0.193 239 E C 1.870 178.483 176.600 0.020 0.000 0.989 239 E CA 1.299 57.709 56.400 0.018 0.000 0.800 239 E CB -0.229 29.478 29.700 0.011 0.000 0.746 239 E HN 0.667 nan 8.360 nan 0.000 0.452 240 I N 0.989 121.571 120.570 0.019 0.000 2.226 240 I HA -0.246 3.924 4.170 0.001 0.000 0.245 240 I C 2.627 178.758 176.117 0.023 0.000 1.100 240 I CA 1.015 62.327 61.300 0.019 0.000 1.374 240 I CB -0.343 37.667 38.000 0.017 0.000 1.057 240 I HN 0.188 nan 8.210 nan 0.000 0.413 241 A N 1.572 124.408 122.820 0.027 0.000 1.877 241 A HA -0.198 4.122 4.320 0.001 0.000 0.216 241 A C 2.298 179.903 177.584 0.035 0.000 1.186 241 A CA 1.950 54.005 52.037 0.031 0.000 0.620 241 A CB -0.968 18.054 19.000 0.037 0.000 0.822 241 A HN 0.605 nan 8.150 nan 0.000 0.443 242 I N -3.930 116.662 120.570 0.038 0.000 2.830 242 I HA -0.047 4.124 4.170 0.001 0.000 0.263 242 I C 1.029 177.168 176.117 0.036 0.000 1.230 242 I CA 1.503 62.828 61.300 0.042 0.000 1.480 242 I CB -0.327 37.701 38.000 0.048 0.000 1.095 242 I HN 0.121 nan 8.210 nan 0.000 0.455 243 N N 1.418 120.135 118.700 0.029 0.000 2.230 243 N HA 0.070 4.811 4.740 0.001 0.000 0.202 243 N C 0.491 176.012 175.510 0.019 0.000 1.119 243 N CA 0.084 53.148 53.050 0.023 0.000 0.851 243 N CB 0.458 38.957 38.487 0.019 0.000 0.990 243 N HN 0.285 nan 8.380 nan 0.000 0.497 244 S N 1.986 117.699 115.700 0.021 0.000 2.563 244 S HA 0.025 4.495 4.470 0.001 0.000 0.294 244 S C -1.317 173.289 174.600 0.010 0.000 1.279 244 S CA -0.920 57.289 58.200 0.016 0.000 1.069 244 S CB 0.987 64.198 63.200 0.019 0.000 0.828 244 S HN 0.044 nan 8.310 nan 0.000 0.497 245 P HA -0.094 nan 4.420 nan 0.000 0.217 245 P C 1.169 178.462 177.300 -0.012 0.000 1.148 245 P CA 1.102 64.201 63.100 -0.002 0.000 0.828 245 P CB 0.015 31.716 31.700 0.001 0.000 0.783 246 L N -1.806 119.412 121.223 -0.009 0.000 2.265 246 L HA -0.116 4.225 4.340 0.001 0.000 0.215 246 L C 2.148 179.009 176.870 -0.015 0.000 1.117 246 L CA 0.965 55.795 54.840 -0.018 0.000 0.782 246 L CB -0.720 41.333 42.059 -0.010 0.000 0.914 246 L HN 0.018 nan 8.230 nan 0.000 0.441 247 L N -0.382 120.841 121.223 -0.000 0.000 2.554 247 L HA 0.008 4.348 4.340 0.001 0.000 0.226 247 L C 0.555 177.411 176.870 -0.022 0.000 1.137 247 L CA 0.181 55.027 54.840 0.010 0.000 0.863 247 L CB -0.140 41.942 42.059 0.039 0.000 0.985 247 L HN 0.308 nan 8.230 nan 0.000 0.451 248 E N -0.532 119.647 120.200 -0.035 0.000 2.476 248 E HA -0.306 4.045 4.350 0.001 0.000 0.251 248 E C 0.767 177.340 176.600 -0.045 0.000 1.130 248 E CA 0.343 56.710 56.400 -0.055 0.000 0.736 248 E CB -1.546 28.096 29.700 -0.097 0.000 1.298 248 E HN 0.538 nan 8.360 nan 0.000 0.400 249 A N -0.725 122.086 122.820 -0.015 0.000 2.799 249 A HA -0.315 4.006 4.320 0.001 0.000 0.287 249 A C 1.221 178.810 177.584 0.009 0.000 1.484 249 A CA 1.529 53.567 52.037 0.001 0.000 0.813 249 A CB -1.728 17.270 19.000 -0.003 0.000 1.009 249 A HN 0.410 nan 8.150 nan 0.000 0.545 250 S N -1.719 113.989 115.700 0.015 0.000 2.629 250 S HA 0.184 4.655 4.470 0.001 0.000 0.236 250 S C 1.294 176.006 174.600 0.186 0.000 1.010 250 S CA 0.603 58.828 58.200 0.042 0.000 0.981 250 S CB 0.218 63.332 63.200 -0.142 0.000 0.919 250 S HN 0.779 nan 8.310 nan 0.000 0.514 251 M N 3.114 122.800 119.600 0.142 0.000 2.108 251 M HA -0.141 4.339 4.480 0.001 0.000 0.261 251 M C 1.523 177.907 176.300 0.140 0.000 1.066 251 M CA 1.925 57.312 55.300 0.146 0.000 1.107 251 M CB -0.586 32.068 32.600 0.091 0.000 1.356 251 M HN 0.255 nan 8.290 nan 0.000 0.406 252 E N -1.131 119.142 120.200 0.121 0.000 2.265 252 E HA -0.072 4.278 4.350 0.001 0.000 0.196 252 E C 1.868 178.583 176.600 0.191 0.000 0.996 252 E CA 0.965 57.438 56.400 0.121 0.000 0.832 252 E CB -0.670 29.078 29.700 0.079 0.000 0.756 252 E HN 0.732 nan 8.360 nan 0.000 0.491 253 G N 1.197 110.129 108.800 0.219 0.000 2.813 253 G HA2 0.157 4.118 3.960 0.001 0.000 0.209 253 G HA3 0.157 4.118 3.960 0.001 0.000 0.209 253 G C 0.533 175.521 174.900 0.146 0.000 1.150 253 G CA 0.176 45.430 45.100 0.256 0.000 0.785 253 G HN 0.302 nan 8.290 nan 0.000 0.535 254 A N 0.242 123.101 122.820 0.065 0.000 2.366 254 A HA 0.518 4.838 4.320 0.001 0.000 0.272 254 A C 1.102 178.535 177.584 -0.252 0.000 1.135 254 A CA -0.340 51.521 52.037 -0.293 0.000 0.804 254 A CB 0.563 19.388 19.000 -0.291 0.000 1.064 254 A HN 0.244 nan 8.150 nan 0.000 0.499 255 Q N 1.646 121.229 119.800 -0.363 0.000 2.384 255 Q HA 0.116 4.457 4.340 0.001 0.000 0.207 255 Q C 0.632 176.495 176.000 -0.228 0.000 0.904 255 Q CA 0.794 56.423 55.803 -0.291 0.000 0.933 255 Q CB 0.763 29.316 28.738 -0.309 0.000 1.077 255 Q HN 0.806 nan 8.270 nan 0.000 0.522 256 G N 0.558 109.197 108.800 -0.269 0.000 2.683 256 G HA2 0.518 4.479 3.960 0.001 0.000 0.299 256 G HA3 0.518 4.479 3.960 0.001 0.000 0.299 256 G C -1.187 173.586 174.900 -0.212 0.000 1.432 256 G CA -0.208 44.761 45.100 -0.218 0.000 0.978 256 G HN -0.051 nan 8.290 nan 0.000 0.513 257 V N 3.072 122.871 119.914 -0.191 0.000 2.623 257 V HA 0.514 4.635 4.120 0.001 0.000 0.304 257 V C -0.930 175.034 176.094 -0.218 0.000 1.054 257 V CA -0.855 61.334 62.300 -0.185 0.000 0.882 257 V CB 1.826 33.542 31.823 -0.178 0.000 1.002 257 V HN 0.715 nan 8.190 nan 0.000 0.424 258 L N 5.733 126.858 121.223 -0.164 0.000 2.305 258 L HA 0.720 5.061 4.340 0.001 0.000 0.284 258 L C -0.539 176.255 176.870 -0.125 0.000 1.013 258 L CA -0.111 54.636 54.840 -0.155 0.000 0.819 258 L CB 1.359 43.367 42.059 -0.085 0.000 1.227 258 L HN 0.750 nan 8.230 nan 0.000 0.417 259 M N 4.265 123.770 119.600 -0.159 0.000 2.311 259 M HA 0.438 4.918 4.480 0.001 0.000 0.325 259 M C -1.307 175.020 176.300 0.044 0.000 1.061 259 M CA -0.097 55.181 55.300 -0.036 0.000 0.957 259 M CB 1.853 34.459 32.600 0.011 0.000 1.646 259 M HN 0.688 nan 8.290 nan 0.000 0.434 260 S N 5.411 121.146 115.700 0.058 0.000 2.478 260 S HA 0.702 5.172 4.470 0.001 0.000 0.312 260 S C -1.091 173.551 174.600 0.070 0.000 1.094 260 S CA -0.739 57.499 58.200 0.064 0.000 1.081 260 S CB 0.963 64.191 63.200 0.047 0.000 1.007 260 S HN 0.770 nan 8.310 nan 0.000 0.475 261 I N 4.560 125.173 120.570 0.071 0.000 2.418 261 I HA 0.758 4.928 4.170 0.001 0.000 0.287 261 I C -0.458 175.682 176.117 0.039 0.000 1.008 261 I CA -0.497 60.835 61.300 0.052 0.000 1.104 261 I CB 1.250 39.279 38.000 0.047 0.000 1.264 261 I HN 0.736 nan 8.210 nan 0.000 0.438 262 A N 5.122 127.961 122.820 0.032 0.000 2.337 262 A HA 0.980 5.300 4.320 0.001 0.000 0.329 262 A C -0.293 177.304 177.584 0.022 0.000 1.146 262 A CA -0.154 51.899 52.037 0.027 0.000 0.800 262 A CB 1.475 20.490 19.000 0.026 0.000 1.220 262 A HN 0.928 nan 8.150 nan 0.000 0.472 263 G N -0.415 108.398 108.800 0.021 0.000 2.550 263 G HA2 0.624 4.585 3.960 0.001 0.000 0.293 263 G HA3 0.624 4.585 3.960 0.001 0.000 0.293 263 G C 0.004 174.916 174.900 0.019 0.000 1.402 263 G CA 0.095 45.206 45.100 0.019 0.000 0.784 263 G HN 1.268 nan 8.290 nan 0.000 0.482 264 G N -0.680 108.131 108.800 0.018 0.000 2.570 264 G HA2 0.380 4.340 3.960 0.001 0.000 0.276 264 G HA3 0.380 4.340 3.960 0.001 0.000 0.276 264 G C 1.296 176.207 174.900 0.018 0.000 1.346 264 G CA 0.762 45.873 45.100 0.018 0.000 1.034 264 G HN 0.811 nan 8.290 nan 0.000 0.512 265 S N 0.149 115.859 115.700 0.017 0.000 2.442 265 S HA -0.115 4.356 4.470 0.001 0.000 0.236 265 S C 1.825 176.436 174.600 0.019 0.000 1.007 265 S CA 1.522 59.732 58.200 0.018 0.000 0.965 265 S CB -0.173 63.036 63.200 0.015 0.000 0.773 265 S HN 0.757 nan 8.310 nan 0.000 0.504 266 D N 0.577 120.989 120.400 0.020 0.000 2.339 266 D HA 0.017 4.658 4.640 0.001 0.000 0.217 266 D C 0.446 176.762 176.300 0.027 0.000 1.050 266 D CA -0.196 53.817 54.000 0.022 0.000 0.856 266 D CB -0.305 40.507 40.800 0.020 0.000 0.922 266 D HN 0.258 nan 8.370 nan 0.000 0.518 267 L N 2.033 123.271 121.223 0.026 0.000 2.433 267 L HA 0.417 4.757 4.340 0.001 0.000 0.275 267 L C 0.515 177.405 176.870 0.033 0.000 1.128 267 L CA -0.048 54.809 54.840 0.028 0.000 0.875 267 L CB 0.767 42.839 42.059 0.021 0.000 1.171 267 L HN 0.021 nan 8.230 nan 0.000 0.463 268 G N 4.639 113.468 108.800 0.048 0.000 2.476 268 G HA2 0.307 4.268 3.960 0.001 0.000 0.286 268 G HA3 0.307 4.268 3.960 0.001 0.000 0.286 268 G C 0.801 175.736 174.900 0.059 0.000 1.177 268 G CA -0.666 44.472 45.100 0.064 0.000 0.870 268 G HN 0.780 nan 8.290 nan 0.000 0.528 269 L N 0.564 121.825 121.223 0.063 0.000 2.079 269 L HA -0.102 4.239 4.340 0.001 0.000 0.210 269 L C 2.528 179.432 176.870 0.056 0.000 1.081 269 L CA 1.222 56.089 54.840 0.044 0.000 0.752 269 L CB -0.318 41.768 42.059 0.045 0.000 0.896 269 L HN 0.661 nan 8.230 nan 0.000 0.433 270 F N 1.297 121.233 119.950 -0.025 0.000 2.065 270 F HA -0.290 4.238 4.527 0.001 0.000 0.298 270 F C 2.413 178.192 175.800 -0.035 0.000 1.112 270 F CA 1.984 59.967 58.000 -0.029 0.000 1.212 270 F CB -0.231 38.756 39.000 -0.021 0.000 0.975 270 F HN 0.095 nan 8.300 nan 0.000 0.476 271 E N 0.352 120.492 120.200 -0.100 0.000 2.077 271 E HA -0.218 4.132 4.350 0.001 0.000 0.193 271 E C 2.371 178.843 176.600 -0.214 0.000 0.989 271 E CA 1.713 57.989 56.400 -0.206 0.000 0.800 271 E CB -0.351 29.333 29.700 -0.027 0.000 0.746 271 E HN 0.496 nan 8.360 nan 0.000 0.452 272 I N 1.527 122.017 120.570 -0.133 0.000 2.163 272 I HA -0.307 3.863 4.170 0.001 0.000 0.243 272 I C 2.353 178.338 176.117 -0.220 0.000 1.085 272 I CA 1.142 62.366 61.300 -0.126 0.000 1.347 272 I CB -0.266 37.693 38.000 -0.068 0.000 1.044 272 I HN 0.086 nan 8.210 nan 0.000 0.408 273 N N 0.440 118.992 118.700 -0.247 0.000 2.166 273 N HA -0.199 4.542 4.740 0.001 0.000 0.186 273 N C 1.781 177.076 175.510 -0.358 0.000 1.019 273 N CA 1.209 54.081 53.050 -0.297 0.000 0.856 273 N CB 0.007 38.368 38.487 -0.210 0.000 0.993 273 N HN 0.151 nan 8.380 nan 0.000 0.426 274 E N 0.236 120.162 120.200 -0.458 0.000 2.077 274 E HA -0.090 4.261 4.350 0.001 0.000 0.193 274 E C 1.848 178.287 176.600 -0.268 0.000 0.989 274 E CA 1.070 57.216 56.400 -0.423 0.000 0.800 274 E CB -0.652 28.690 29.700 -0.597 0.000 0.746 274 E HN 0.465 nan 8.360 nan 0.000 0.452 275 A N 1.185 123.864 122.820 -0.235 0.000 1.898 275 A HA -0.062 4.258 4.320 0.001 0.000 0.216 275 A C 2.413 179.891 177.584 -0.177 0.000 1.181 275 A CA 2.059 54.007 52.037 -0.147 0.000 0.620 275 A CB -0.641 18.304 19.000 -0.091 0.000 0.819 275 A HN 0.265 nan 8.150 nan 0.000 0.442 276 A N -0.633 121.959 122.820 -0.380 0.000 1.908 276 A HA -0.146 4.174 4.320 0.001 0.000 0.218 276 A C 2.502 179.818 177.584 -0.446 0.000 1.181 276 A CA 2.305 53.841 52.037 -0.834 0.000 0.627 276 A CB -0.997 17.168 19.000 -1.391 0.000 0.818 276 A HN 0.613 nan 8.150 nan 0.000 0.445 277 S N -0.741 114.779 115.700 -0.300 0.000 2.368 277 S HA -0.119 4.352 4.470 0.001 0.000 0.225 277 S C 1.969 176.528 174.600 -0.069 0.000 1.030 277 S CA 1.358 59.463 58.200 -0.158 0.000 0.999 277 S CB -0.483 62.629 63.200 -0.147 0.000 0.844 277 S HN 0.539 nan 8.310 nan 0.000 0.459 278 L N 1.163 122.344 121.223 -0.069 0.000 2.046 278 L HA -0.062 4.279 4.340 0.001 0.000 0.208 278 L C 2.278 179.167 176.870 0.032 0.000 1.077 278 L CA 1.515 56.343 54.840 -0.019 0.000 0.747 278 L CB -0.346 41.697 42.059 -0.027 0.000 0.896 278 L HN 0.237 nan 8.230 nan 0.000 0.432 279 V N -0.287 119.674 119.914 0.078 0.000 2.358 279 V HA -0.296 3.824 4.120 0.001 0.000 0.246 279 V C 2.497 178.696 176.094 0.175 0.000 1.047 279 V CA 1.824 64.222 62.300 0.162 0.000 1.035 279 V CB -0.607 31.403 31.823 0.312 0.000 0.658 279 V HN 0.526 nan 8.190 nan 0.000 0.452 280 Q N -0.283 119.645 119.800 0.213 0.000 2.061 280 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 280 Q C 2.097 178.145 176.000 0.081 0.000 0.984 280 Q CA 1.933 57.835 55.803 0.165 0.000 0.846 280 Q CB -0.369 28.453 28.738 0.140 0.000 0.902 280 Q HN 0.639 nan 8.270 nan 0.000 0.421 281 D N 0.121 120.551 120.400 0.050 0.000 2.182 281 D HA -0.124 4.516 4.640 0.001 0.000 0.201 281 D C 1.506 177.823 176.300 0.028 0.000 0.986 281 D CA 1.250 55.266 54.000 0.027 0.000 0.847 281 D CB -0.076 40.731 40.800 0.013 0.000 0.942 281 D HN 0.269 nan 8.370 nan 0.000 0.467 282 A N 0.321 123.167 122.820 0.042 0.000 2.123 282 A HA 0.376 4.697 4.320 0.001 0.000 0.214 282 A C 1.353 178.966 177.584 0.048 0.000 1.152 282 A CA 0.611 52.672 52.037 0.041 0.000 0.728 282 A CB -0.081 18.947 19.000 0.047 0.000 0.814 282 A HN 0.211 nan 8.150 nan 0.000 0.464 283 A N -0.479 122.375 122.820 0.057 0.000 2.287 283 A HA 0.427 4.747 4.320 0.001 0.000 0.273 283 A C 0.362 177.989 177.584 0.071 0.000 1.091 283 A CA -0.461 51.618 52.037 0.069 0.000 0.817 283 A CB -0.224 18.815 19.000 0.066 0.000 1.069 283 A HN 0.497 nan 8.150 nan 0.000 0.492 284 H N 0.769 119.843 119.070 0.006 0.000 3.001 284 H HA 0.020 4.576 4.556 0.000 0.000 0.334 284 H C -1.599 173.729 175.328 -0.001 0.000 1.034 284 H CA -0.638 55.411 56.048 0.002 0.000 1.420 284 H CB 0.816 30.572 29.762 -0.011 0.000 1.405 284 H HN 0.251 nan 8.280 nan 0.000 0.593 285 P HA -0.132 nan 4.420 nan 0.000 0.217 285 P C 0.310 177.667 177.300 0.095 0.000 1.148 285 P CA 1.410 64.457 63.100 -0.088 0.000 0.828 285 P CB 0.315 31.899 31.700 -0.193 0.000 0.783 286 D N -1.479 119.143 120.400 0.369 0.000 2.368 286 D HA 0.197 4.838 4.640 0.001 0.000 0.218 286 D C 0.557 176.925 176.300 0.113 0.000 1.112 286 D CA -0.056 54.079 54.000 0.225 0.000 0.834 286 D CB -0.175 40.751 40.800 0.211 0.000 0.953 286 D HN 0.076 nan 8.370 nan 0.000 0.505 287 A N 1.114 124.009 122.820 0.126 0.000 2.477 287 A HA 0.067 4.388 4.320 0.001 0.000 0.246 287 A C 0.497 178.064 177.584 -0.029 0.000 1.078 287 A CA -0.236 51.804 52.037 0.005 0.000 0.770 287 A CB 0.068 19.078 19.000 0.017 0.000 1.011 287 A HN 0.184 nan 8.150 nan 0.000 0.494 288 N N 2.461 121.115 118.700 -0.077 0.000 2.420 288 N HA 0.406 5.147 4.740 0.001 0.000 0.249 288 N C -1.062 174.365 175.510 -0.138 0.000 1.033 288 N CA -0.262 52.735 53.050 -0.087 0.000 0.944 288 N CB 0.220 38.650 38.487 -0.096 0.000 1.113 288 N HN 0.553 nan 8.380 nan 0.000 0.502 289 I N 4.759 125.232 120.570 -0.162 0.000 2.406 289 I HA 0.366 4.537 4.170 0.001 0.000 0.290 289 I C -0.208 175.659 176.117 -0.415 0.000 0.999 289 I CA -0.769 60.325 61.300 -0.344 0.000 1.124 289 I CB 1.870 39.597 38.000 -0.455 0.000 1.289 289 I HN 0.370 nan 8.210 nan 0.000 0.441 290 I N 5.917 126.233 120.570 -0.423 0.000 2.354 290 I HA 0.363 4.533 4.170 0.001 0.000 0.292 290 I C -0.865 174.995 176.117 -0.427 0.000 0.989 290 I CA -0.401 60.722 61.300 -0.294 0.000 1.188 290 I CB 1.238 39.144 38.000 -0.156 0.000 1.342 290 I HN 0.349 nan 8.210 nan 0.000 0.457 291 F N 3.930 123.872 119.950 -0.013 0.000 2.436 291 F HA 0.688 5.215 4.527 0.000 0.000 0.340 291 F C 0.747 176.544 175.800 -0.005 0.000 1.113 291 F CA -0.499 57.495 58.000 -0.010 0.000 1.022 291 F CB 1.924 40.916 39.000 -0.013 0.000 1.128 291 F HN 0.386 nan 8.300 nan 0.000 0.466 292 G N 0.644 109.545 108.800 0.169 0.000 2.619 292 G HA2 0.654 4.615 3.960 0.001 0.000 0.296 292 G HA3 0.654 4.615 3.960 0.001 0.000 0.296 292 G C -1.222 173.733 174.900 0.092 0.000 1.334 292 G CA -0.849 44.313 45.100 0.104 0.000 0.934 292 G HN 0.626 nan 8.290 nan 0.000 0.476 293 T N -2.565 112.029 114.554 0.066 0.000 2.930 293 T HA 0.765 5.116 4.350 0.001 0.000 0.290 293 T C -1.048 173.678 174.700 0.043 0.000 1.052 293 T CA -0.837 61.294 62.100 0.052 0.000 1.017 293 T CB 2.010 70.903 68.868 0.040 0.000 1.137 293 T HN 0.653 nan 8.240 nan 0.000 0.511 294 V N 1.913 121.849 119.914 0.037 0.000 2.638 294 V HA 0.480 4.600 4.120 0.001 0.000 0.306 294 V C -0.566 175.545 176.094 0.028 0.000 1.052 294 V CA -1.068 61.252 62.300 0.033 0.000 0.885 294 V CB 1.520 33.362 31.823 0.032 0.000 0.999 294 V HN 0.972 nan 8.190 nan 0.000 0.424 295 I N 1.620 122.205 120.570 0.025 0.000 2.325 295 I HA 0.697 4.868 4.170 0.001 0.000 0.291 295 I C -0.365 175.764 176.117 0.021 0.000 1.019 295 I CA 0.180 61.494 61.300 0.022 0.000 1.302 295 I CB 0.928 38.940 38.000 0.021 0.000 1.401 295 I HN 0.431 nan 8.210 nan 0.000 0.485 296 D N 4.565 124.977 120.400 0.019 0.000 2.336 296 D HA 0.187 4.828 4.640 0.001 0.000 0.248 296 D C 0.099 176.409 176.300 0.017 0.000 1.326 296 D CA -0.215 53.796 54.000 0.018 0.000 0.973 296 D CB 1.065 41.877 40.800 0.019 0.000 1.255 296 D HN 0.527 nan 8.370 nan 0.000 0.558 297 D N 0.716 121.126 120.400 0.016 0.000 2.312 297 D HA -0.131 4.510 4.640 0.001 0.000 0.211 297 D C 1.767 178.076 176.300 0.013 0.000 0.964 297 D CA 0.629 54.638 54.000 0.014 0.000 0.877 297 D CB 0.360 41.168 40.800 0.014 0.000 0.924 297 D HN 0.450 nan 8.370 nan 0.000 0.515 298 S N -0.206 115.502 115.700 0.014 0.000 2.547 298 S HA -0.041 4.430 4.470 0.001 0.000 0.235 298 S C 1.954 176.562 174.600 0.013 0.000 0.980 298 S CA 0.237 58.445 58.200 0.013 0.000 0.941 298 S CB -0.327 62.881 63.200 0.013 0.000 0.763 298 S HN 0.247 nan 8.310 nan 0.000 0.532 299 L N 0.693 121.924 121.223 0.014 0.000 2.418 299 L HA 0.232 4.572 4.340 0.001 0.000 0.218 299 L C 2.110 178.988 176.870 0.014 0.000 1.125 299 L CA 0.385 55.233 54.840 0.014 0.000 0.835 299 L CB -1.140 40.928 42.059 0.016 0.000 0.953 299 L HN 0.645 nan 8.230 nan 0.000 0.454 300 G N 1.621 110.429 108.800 0.013 0.000 2.596 300 G HA2 -0.438 3.523 3.960 0.001 0.000 0.304 300 G HA3 -0.438 3.523 3.960 0.001 0.000 0.304 300 G C 0.487 175.396 174.900 0.014 0.000 1.189 300 G CA 0.454 45.561 45.100 0.013 0.000 0.986 300 G HN 0.493 nan 8.290 nan 0.000 0.548 301 D N 1.652 122.060 120.400 0.014 0.000 2.358 301 D HA 0.176 4.817 4.640 0.001 0.000 0.224 301 D C 0.634 176.944 176.300 0.016 0.000 1.123 301 D CA 0.685 54.695 54.000 0.015 0.000 0.833 301 D CB 0.075 40.884 40.800 0.015 0.000 0.946 301 D HN 0.671 nan 8.370 nan 0.000 0.505 302 E N 0.751 120.960 120.200 0.015 0.000 2.283 302 E HA 0.334 4.685 4.350 0.001 0.000 0.278 302 E C -0.465 176.145 176.600 0.016 0.000 1.027 302 E CA -0.752 55.657 56.400 0.015 0.000 0.843 302 E CB 1.725 31.434 29.700 0.014 0.000 1.062 302 E HN 0.089 nan 8.360 nan 0.000 0.401 303 V N 1.786 121.710 119.914 0.015 0.000 2.628 303 V HA 0.660 4.780 4.120 0.001 0.000 0.306 303 V C -0.572 175.532 176.094 0.017 0.000 1.045 303 V CA -0.944 61.365 62.300 0.015 0.000 0.905 303 V CB 1.645 33.475 31.823 0.012 0.000 0.997 303 V HN 0.637 nan 8.190 nan 0.000 0.436 304 R N 2.842 123.354 120.500 0.020 0.000 2.480 304 R HA 0.784 5.125 4.340 0.001 0.000 0.306 304 R C -1.513 174.804 176.300 0.027 0.000 0.958 304 R CA -0.683 55.430 56.100 0.022 0.000 0.861 304 R CB 2.409 32.722 30.300 0.022 0.000 1.171 304 R HN 0.691 nan 8.270 nan 0.000 0.445 305 V N 2.479 122.411 119.914 0.030 0.000 2.459 305 V HA 0.422 4.542 4.120 0.001 0.000 0.295 305 V C -0.125 175.992 176.094 0.038 0.000 1.029 305 V CA -0.468 61.856 62.300 0.039 0.000 0.874 305 V CB 2.090 33.939 31.823 0.043 0.000 0.985 305 V HN 0.759 nan 8.190 nan 0.000 0.438 306 T N 4.094 118.673 114.554 0.042 0.000 2.824 306 T HA 0.604 4.954 4.350 0.001 0.000 0.282 306 T C -0.548 174.174 174.700 0.037 0.000 0.993 306 T CA -0.478 61.644 62.100 0.038 0.000 0.967 306 T CB 1.668 70.557 68.868 0.035 0.000 0.960 306 T HN 0.725 nan 8.240 nan 0.000 0.441 307 V N 1.621 121.555 119.914 0.033 0.000 2.540 307 V HA 0.724 4.845 4.120 0.001 0.000 0.302 307 V C -0.924 175.183 176.094 0.022 0.000 1.035 307 V CA -0.943 61.369 62.300 0.021 0.000 0.873 307 V CB 1.330 33.170 31.823 0.028 0.000 0.992 307 V HN 0.694 nan 8.190 nan 0.000 0.428 308 I N 4.561 125.133 120.570 0.004 0.000 2.362 308 I HA 0.790 4.961 4.170 0.001 0.000 0.289 308 I C 0.406 176.515 176.117 -0.014 0.000 0.994 308 I CA -0.526 60.783 61.300 0.014 0.000 1.158 308 I CB 1.310 39.318 38.000 0.013 0.000 1.315 308 I HN 0.972 nan 8.210 nan 0.000 0.451 309 A N 5.281 128.116 122.820 0.025 0.000 2.331 309 A HA 0.948 5.269 4.320 0.001 0.000 0.320 309 A C -0.372 177.140 177.584 -0.120 0.000 1.138 309 A CA -0.346 51.673 52.037 -0.030 0.000 0.790 309 A CB 1.530 20.587 19.000 0.096 0.000 1.206 309 A HN 0.869 nan 8.150 nan 0.000 0.470 310 A N 0.833 123.393 122.820 -0.435 0.000 2.524 310 A HA 0.887 5.207 4.320 0.001 0.000 0.286 310 A C 0.544 177.560 177.584 -0.947 0.000 1.203 310 A CA -0.211 51.446 52.037 -0.632 0.000 0.736 310 A CB 0.569 19.421 19.000 -0.247 0.000 1.322 310 A HN 2.718 nan 8.150 nan 0.000 0.424 311 G N -0.629 107.747 108.800 -0.707 0.000 2.368 311 G HA2 -0.077 3.884 3.960 0.001 0.000 0.290 311 G HA3 -0.077 3.884 3.960 0.001 0.000 0.290 311 G C -0.320 174.279 174.900 -0.503 0.000 1.098 311 G CA 0.382 45.210 45.100 -0.453 0.000 1.073 311 G HN 0.924 nan 8.290 nan 0.000 0.511 312 F N 0.000 119.911 119.950 -0.066 0.000 2.286 312 F HA 0.000 4.529 4.527 0.003 0.000 0.279 312 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 312 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574