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 3pud_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIQGSIVAIV TPMLKDGGVD WKSLEKLVEW HIEQGTNSIV AVGTTGEAST DATA SEQUENCE LSMEEHTQVI KEIIRVANKR IPIIAGTGAN STREAIELTK AAKDLGADAA DATA SEQUENCE LLVTPYYNKP TQEGLYQHYK AIAEAVELPL ILYNVPGRTG VDLSNDTAVR DATA SEQUENCE LAEIPNIVGI KDATGDVPRG KALIDALNGK MAVYSGDDET AWELMLLGAD DATA SEQUENCE GNISVTANIA PKAMSEVCAV AIAKDEQQAK TLNNKIANLH NILFCESNPI DATA SEQUENCE PVKWALHEMG LIDTGIRLPL TPLAEQYREP LRNALKDAGI I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.074 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 I N 3.277 123.910 120.570 0.107 0.000 2.588 2 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 2 I C 0.646 176.864 176.117 0.169 0.000 1.119 2 I CA 0.137 61.493 61.300 0.092 0.000 1.419 2 I CB 0.595 38.607 38.000 0.020 0.000 1.394 2 I HN 0.472 nan 8.210 nan 0.000 0.562 3 Q N 3.374 123.237 119.800 0.105 0.000 2.456 3 Q HA 0.644 4.984 4.340 -0.000 0.000 0.283 3 Q C 0.077 176.122 176.000 0.075 0.000 1.084 3 Q CA -0.454 55.422 55.803 0.121 0.000 0.801 3 Q CB 2.694 31.477 28.738 0.074 0.000 1.434 3 Q HN 0.920 nan 8.270 nan 0.000 0.419 4 G N 1.046 109.898 108.800 0.086 0.000 2.475 4 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.223 4 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.223 4 G C -0.750 174.172 174.900 0.038 0.000 1.201 4 G CA -0.231 44.900 45.100 0.052 0.000 0.962 4 G HN 0.540 nan 8.290 nan 0.000 0.586 5 S N 0.369 116.075 115.700 0.011 0.000 2.416 5 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 5 S C 0.269 174.841 174.600 -0.046 0.000 1.139 5 S CA -0.511 57.687 58.200 -0.005 0.000 1.058 5 S CB -0.434 62.767 63.200 0.002 0.000 0.967 5 S HN 0.650 nan 8.310 nan 0.000 0.495 6 I N 5.633 126.154 120.570 -0.081 0.000 2.371 6 I HA 0.304 4.474 4.170 -0.000 0.000 0.282 6 I C 0.087 176.121 176.117 -0.138 0.000 1.031 6 I CA -0.767 60.449 61.300 -0.140 0.000 1.180 6 I CB 1.475 39.336 38.000 -0.231 0.000 1.336 6 I HN 0.287 nan 8.210 nan 0.000 0.467 7 V N 6.162 125.982 119.914 -0.157 0.000 2.637 7 V HA 0.361 4.481 4.120 -0.000 0.000 0.296 7 V C 0.871 176.863 176.094 -0.170 0.000 1.046 7 V CA -0.146 62.053 62.300 -0.169 0.000 1.066 7 V CB 1.414 33.045 31.823 -0.320 0.000 0.968 7 V HN 0.824 nan 8.190 nan 0.000 0.483 8 A N 8.390 131.143 122.820 -0.112 0.000 3.015 8 A HA 0.374 4.693 4.320 -0.000 0.000 0.293 8 A C 0.209 177.746 177.584 -0.078 0.000 1.572 8 A CA -0.420 51.560 52.037 -0.095 0.000 1.274 8 A CB -0.425 18.537 19.000 -0.063 0.000 1.156 8 A HN 0.740 nan 8.150 nan 0.000 0.562 9 I N 3.477 123.979 120.570 -0.114 0.000 2.752 9 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 9 I C 0.886 176.974 176.117 -0.049 0.000 1.197 9 I CA 0.605 61.853 61.300 -0.086 0.000 1.432 9 I CB 0.675 38.601 38.000 -0.124 0.000 1.359 9 I HN 0.510 nan 8.210 nan 0.000 0.571 10 V N 5.907 125.810 119.914 -0.018 0.000 3.503 10 V HA 0.298 4.418 4.120 -0.000 0.000 0.300 10 V C 0.379 176.440 176.094 -0.055 0.000 1.099 10 V CA -0.438 61.845 62.300 -0.028 0.000 1.117 10 V CB 0.337 32.154 31.823 -0.010 0.000 1.122 10 V HN 0.807 nan 8.190 nan 0.000 0.476 11 T N 3.038 117.545 114.554 -0.078 0.000 2.842 11 T HA 0.464 4.813 4.350 -0.000 0.000 0.308 11 T C -2.605 172.007 174.700 -0.146 0.000 1.041 11 T CA -0.820 61.202 62.100 -0.130 0.000 0.964 11 T CB 1.170 69.951 68.868 -0.145 0.000 0.972 11 T HN 0.683 nan 8.240 nan 0.000 0.460 12 P HA 0.242 nan 4.420 nan 0.000 0.266 12 P C -0.608 176.570 177.300 -0.205 0.000 1.195 12 P CA 0.088 63.095 63.100 -0.156 0.000 0.768 12 P CB 0.444 32.055 31.700 -0.149 0.000 0.838 13 M N 1.847 121.358 119.600 -0.148 0.000 2.484 13 M HA 0.341 4.821 4.480 -0.000 0.000 0.289 13 M C -0.505 175.735 176.300 -0.099 0.000 1.206 13 M CA -0.815 54.401 55.300 -0.140 0.000 0.892 13 M CB 1.882 34.419 32.600 -0.105 0.000 1.712 13 M HN 0.080 nan 8.290 nan 0.000 0.462 14 L N 1.551 122.724 121.223 -0.083 0.000 2.453 14 L HA 0.225 4.565 4.340 -0.000 0.000 0.261 14 L C 1.450 178.296 176.870 -0.040 0.000 1.179 14 L CA -0.127 54.682 54.840 -0.051 0.000 0.813 14 L CB 0.378 42.421 42.059 -0.027 0.000 1.110 14 L HN 0.776 nan 8.230 nan 0.000 0.466 15 K N 0.850 121.230 120.400 -0.033 0.000 2.163 15 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 15 K C 1.236 177.827 176.600 -0.015 0.000 1.048 15 K CA 2.099 58.371 56.287 -0.026 0.000 0.928 15 K CB -0.033 32.457 32.500 -0.017 0.000 0.716 15 K HN 0.784 nan 8.250 nan 0.000 0.459 16 D N -1.848 118.546 120.400 -0.009 0.000 2.319 16 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 16 D C 0.969 177.267 176.300 -0.003 0.000 1.094 16 D CA 0.821 54.820 54.000 -0.002 0.000 0.856 16 D CB 0.308 41.112 40.800 0.006 0.000 0.915 16 D HN 0.370 nan 8.370 nan 0.000 0.517 17 G N -0.604 108.188 108.800 -0.014 0.000 2.217 17 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.246 17 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.246 17 G C 0.679 175.565 174.900 -0.023 0.000 0.990 17 G CA 0.017 45.106 45.100 -0.018 0.000 0.627 17 G HN 0.784 nan 8.290 nan 0.000 0.522 18 G N -0.129 108.664 108.800 -0.012 0.000 2.483 18 G HA2 0.568 4.527 3.960 -0.000 0.000 0.248 18 G HA3 0.568 4.527 3.960 -0.000 0.000 0.248 18 G C 0.490 175.340 174.900 -0.084 0.000 1.248 18 G CA 0.262 45.362 45.100 0.000 0.000 0.838 18 G HN 1.029 nan 8.290 nan 0.000 0.566 19 V N 2.349 122.172 119.914 -0.152 0.000 2.557 19 V HA -0.046 4.074 4.120 -0.000 0.000 0.301 19 V C 0.566 176.250 176.094 -0.683 0.000 1.026 19 V CA -0.082 61.911 62.300 -0.513 0.000 1.137 19 V CB 1.021 32.297 31.823 -0.912 0.000 0.917 19 V HN 0.728 nan 8.190 nan 0.000 0.484 20 D N 4.574 124.662 120.400 -0.520 0.000 2.435 20 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 20 D C 0.572 176.625 176.300 -0.411 0.000 1.215 20 D CA -0.275 53.526 54.000 -0.331 0.000 0.947 20 D CB 0.373 41.062 40.800 -0.185 0.000 1.048 20 D HN 0.557 nan 8.370 nan 0.000 0.512 21 W N 3.148 124.448 121.300 0.000 0.000 2.402 21 W HA -0.044 4.615 4.660 -0.000 0.000 0.286 21 W C 2.210 178.731 176.519 0.003 0.000 1.221 21 W CA 0.280 57.626 57.345 0.003 0.000 1.257 21 W CB 0.021 29.483 29.460 0.003 0.000 1.120 21 W HN 0.323 nan 8.180 nan 0.000 0.551 22 K N 0.039 120.523 120.400 0.140 0.000 2.025 22 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 22 K C 2.174 178.793 176.600 0.032 0.000 1.049 22 K CA 1.674 58.011 56.287 0.084 0.000 0.933 22 K CB -0.559 31.976 32.500 0.058 0.000 0.714 22 K HN -0.077 nan 8.250 nan 0.000 0.438 23 S N 1.453 117.146 115.700 -0.012 0.000 2.370 23 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 23 S C 1.823 176.416 174.600 -0.012 0.000 1.033 23 S CA 1.107 59.286 58.200 -0.035 0.000 1.011 23 S CB -0.262 62.898 63.200 -0.067 0.000 0.852 23 S HN 0.182 nan 8.310 nan 0.000 0.457 24 L N 2.102 123.311 121.223 -0.022 0.000 2.042 24 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 24 L C 2.279 179.190 176.870 0.068 0.000 1.076 24 L CA 2.213 57.057 54.840 0.006 0.000 0.749 24 L CB -0.829 41.204 42.059 -0.043 0.000 0.893 24 L HN 0.375 nan 8.230 nan 0.000 0.432 25 E N -0.499 119.752 120.200 0.086 0.000 2.058 25 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 25 E C 2.095 178.747 176.600 0.087 0.000 0.997 25 E CA 1.690 58.149 56.400 0.097 0.000 0.801 25 E CB -0.133 29.626 29.700 0.099 0.000 0.746 25 E HN 0.449 nan 8.360 nan 0.000 0.450 26 K N 0.186 120.625 120.400 0.065 0.000 2.148 26 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 26 K C 2.309 178.978 176.600 0.114 0.000 1.050 26 K CA 0.826 57.149 56.287 0.060 0.000 0.942 26 K CB -0.122 32.378 32.500 -0.001 0.000 0.724 26 K HN 0.305 nan 8.250 nan 0.000 0.446 27 L N 0.730 122.030 121.223 0.127 0.000 2.046 27 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 27 L C 2.410 179.507 176.870 0.378 0.000 1.077 27 L CA 1.026 56.021 54.840 0.258 0.000 0.747 27 L CB -0.444 41.750 42.059 0.224 0.000 0.896 27 L HN -0.039 nan 8.230 nan 0.000 0.432 28 V N -0.117 119.944 119.914 0.244 0.000 2.287 28 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 28 V C 2.465 178.681 176.094 0.204 0.000 1.053 28 V CA 1.977 64.401 62.300 0.207 0.000 1.027 28 V CB -0.383 31.509 31.823 0.116 0.000 0.646 28 V HN 0.415 nan 8.190 nan 0.000 0.447 29 E N -0.753 119.551 120.200 0.174 0.000 2.058 29 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 29 E C 1.814 178.528 176.600 0.190 0.000 0.997 29 E CA 1.945 58.434 56.400 0.148 0.000 0.801 29 E CB -0.416 29.357 29.700 0.122 0.000 0.746 29 E HN 0.672 nan 8.360 nan 0.000 0.450 30 W N 0.537 121.836 121.300 -0.001 0.000 2.338 30 W HA -0.195 4.465 4.660 -0.001 0.000 0.304 30 W C 2.008 178.468 176.519 -0.099 0.000 1.212 30 W CA 2.353 59.657 57.345 -0.069 0.000 1.264 30 W CB -0.876 28.508 29.460 -0.127 0.000 1.142 30 W HN 0.286 nan 8.180 nan 0.000 0.512 31 H N -0.647 118.399 119.070 -0.040 0.000 2.321 31 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 31 H C 2.221 177.442 175.328 -0.178 0.000 1.087 31 H CA 2.737 58.645 56.048 -0.234 0.000 1.319 31 H CB -0.395 29.305 29.762 -0.105 0.000 1.379 31 H HN -0.027 nan 8.280 nan 0.000 0.501 32 I N 0.776 121.373 120.570 0.046 0.000 2.208 32 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 32 I C 2.122 178.222 176.117 -0.028 0.000 1.097 32 I CA 1.373 62.680 61.300 0.011 0.000 1.363 32 I CB -1.103 36.917 38.000 0.032 0.000 1.051 32 I HN 0.378 nan 8.210 nan 0.000 0.413 33 E N 0.237 120.417 120.200 -0.033 0.000 2.110 33 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 33 E C 2.116 178.657 176.600 -0.098 0.000 0.988 33 E CA 0.827 57.207 56.400 -0.034 0.000 0.804 33 E CB 0.092 29.806 29.700 0.023 0.000 0.745 33 E HN 0.437 nan 8.360 nan 0.000 0.458 34 Q N -1.312 118.352 119.800 -0.226 0.000 2.435 34 Q HA 0.002 4.341 4.340 -0.000 0.000 0.207 34 Q C 1.265 177.150 176.000 -0.192 0.000 0.956 34 Q CA 1.102 56.725 55.803 -0.299 0.000 0.917 34 Q CB 1.252 29.588 28.738 -0.670 0.000 0.997 34 Q HN 0.455 nan 8.270 nan 0.000 0.497 35 G N 0.321 109.043 108.800 -0.129 0.000 2.211 35 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 35 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 35 G C 0.277 175.142 174.900 -0.058 0.000 0.997 35 G CA 0.099 45.151 45.100 -0.079 0.000 0.652 35 G HN 0.270 nan 8.290 nan 0.000 0.500 36 T N 1.085 115.603 114.554 -0.060 0.000 2.933 36 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 36 T C 1.375 176.061 174.700 -0.023 0.000 1.045 36 T CA 1.136 63.227 62.100 -0.014 0.000 1.143 36 T CB 0.619 69.532 68.868 0.074 0.000 1.003 36 T HN 0.448 nan 8.240 nan 0.000 0.540 37 N N 0.731 119.414 118.700 -0.029 0.000 2.405 37 N HA 0.177 4.917 4.740 -0.000 0.000 0.175 37 N C 0.437 175.922 175.510 -0.042 0.000 1.051 37 N CA -0.077 52.956 53.050 -0.028 0.000 0.899 37 N CB 0.427 38.904 38.487 -0.017 0.000 1.000 37 N HN 0.460 nan 8.380 nan 0.000 0.451 38 S N -0.706 114.952 115.700 -0.069 0.000 2.611 38 S HA 0.571 5.041 4.470 -0.000 0.000 0.268 38 S C -2.201 172.323 174.600 -0.126 0.000 1.156 38 S CA -0.735 57.413 58.200 -0.087 0.000 0.817 38 S CB 0.770 63.910 63.200 -0.100 0.000 1.122 38 S HN -0.014 nan 8.310 nan 0.000 0.466 39 I N 1.907 122.401 120.570 -0.126 0.000 2.569 39 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 39 I C -0.989 175.050 176.117 -0.131 0.000 1.088 39 I CA -0.871 60.336 61.300 -0.154 0.000 1.047 39 I CB 2.203 40.116 38.000 -0.144 0.000 1.237 39 I HN 0.351 nan 8.210 nan 0.000 0.421 40 V N 5.601 125.430 119.914 -0.142 0.000 2.348 40 V HA 0.479 4.599 4.120 -0.000 0.000 0.270 40 V C 0.548 176.584 176.094 -0.097 0.000 1.037 40 V CA -0.405 61.824 62.300 -0.118 0.000 0.872 40 V CB 1.212 32.954 31.823 -0.135 0.000 1.002 40 V HN 0.803 nan 8.190 nan 0.000 0.464 41 A N 4.634 127.408 122.820 -0.077 0.000 2.331 41 A HA 0.614 4.934 4.320 -0.000 0.000 0.283 41 A C 0.702 178.223 177.584 -0.105 0.000 1.142 41 A CA 0.144 52.132 52.037 -0.081 0.000 0.812 41 A CB 0.727 19.691 19.000 -0.060 0.000 1.074 41 A HN 2.178 nan 8.150 nan 0.000 0.497 42 V N 0.302 120.137 119.914 -0.132 0.000 5.830 42 V HA -0.182 3.938 4.120 -0.000 0.000 0.274 42 V C 0.539 176.593 176.094 -0.067 0.000 0.632 42 V CA 0.989 63.190 62.300 -0.166 0.000 0.594 42 V CB -2.413 29.151 31.823 -0.433 0.000 0.249 42 V HN 1.906 nan 8.190 nan 0.000 0.697 43 G N 1.291 110.076 108.800 -0.024 0.000 2.695 43 G HA2 0.515 4.475 3.960 -0.000 0.000 0.213 43 G HA3 0.515 4.475 3.960 -0.000 0.000 0.213 43 G C 0.656 175.590 174.900 0.057 0.000 1.406 43 G CA 0.256 45.379 45.100 0.038 0.000 1.049 43 G HN 0.603 nan 8.290 nan 0.000 0.573 44 T N 0.381 114.997 114.554 0.103 0.000 2.708 44 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 44 T C 2.614 177.339 174.700 0.043 0.000 1.037 44 T CA 2.069 64.223 62.100 0.090 0.000 1.146 44 T CB -0.568 68.395 68.868 0.159 0.000 0.865 44 T HN 0.404 nan 8.240 nan 0.000 0.435 45 T N 1.054 115.630 114.554 0.036 0.000 2.929 45 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 45 T C 1.934 176.625 174.700 -0.015 0.000 1.085 45 T CA 1.119 63.223 62.100 0.006 0.000 1.125 45 T CB -0.436 68.431 68.868 -0.001 0.000 0.874 45 T HN 0.503 nan 8.240 nan 0.000 0.494 46 G N 0.509 109.297 108.800 -0.020 0.000 3.181 46 G HA2 0.190 4.149 3.960 -0.000 0.000 0.219 46 G HA3 0.190 4.149 3.960 -0.000 0.000 0.219 46 G C 0.054 174.930 174.900 -0.040 0.000 1.182 46 G CA -0.354 44.721 45.100 -0.043 0.000 0.791 46 G HN 0.549 nan 8.290 nan 0.000 0.537 47 E N -1.168 119.020 120.200 -0.019 0.000 2.320 47 E HA -0.283 4.067 4.350 -0.000 0.000 0.234 47 E C 1.675 178.277 176.600 0.003 0.000 1.183 47 E CA -0.019 56.373 56.400 -0.013 0.000 0.713 47 E CB -1.369 28.317 29.700 -0.024 0.000 1.226 47 E HN 0.493 nan 8.360 nan 0.000 0.382 48 A N 0.444 123.278 122.820 0.023 0.000 1.908 48 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 48 A C 2.163 179.811 177.584 0.108 0.000 1.181 48 A CA 1.937 54.024 52.037 0.084 0.000 0.627 48 A CB -0.394 18.687 19.000 0.134 0.000 0.818 48 A HN 0.537 nan 8.150 nan 0.000 0.445 49 S N -0.591 115.136 115.700 0.045 0.000 2.555 49 S HA -0.040 4.429 4.470 -0.000 0.000 0.230 49 S C 1.229 175.844 174.600 0.024 0.000 0.978 49 S CA 1.308 59.522 58.200 0.023 0.000 0.934 49 S CB -0.681 62.489 63.200 -0.050 0.000 0.766 49 S HN 0.800 nan 8.310 nan 0.000 0.533 50 T N -0.840 113.730 114.554 0.026 0.000 3.132 50 T HA 0.481 4.831 4.350 -0.000 0.000 0.274 50 T C 0.070 174.791 174.700 0.036 0.000 1.011 50 T CA -0.516 61.597 62.100 0.021 0.000 0.899 50 T CB -0.280 68.589 68.868 0.003 0.000 1.089 50 T HN 0.232 nan 8.240 nan 0.000 0.543 51 L N 2.335 123.597 121.223 0.064 0.000 2.309 51 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 51 L C 0.733 177.671 176.870 0.113 0.000 1.036 51 L CA -1.014 53.877 54.840 0.085 0.000 0.806 51 L CB 1.728 43.841 42.059 0.090 0.000 1.220 51 L HN 0.244 nan 8.230 nan 0.000 0.429 52 S N 3.050 118.812 115.700 0.103 0.000 2.563 52 S HA -0.037 4.433 4.470 -0.000 0.000 0.284 52 S C 1.301 175.977 174.600 0.126 0.000 1.331 52 S CA -0.408 57.851 58.200 0.097 0.000 1.047 52 S CB 0.615 63.869 63.200 0.091 0.000 0.859 52 S HN 0.715 nan 8.310 nan 0.000 0.514 53 M N 1.992 121.645 119.600 0.088 0.000 2.144 53 M HA -0.121 4.358 4.480 -0.000 0.000 0.260 53 M C 1.898 178.272 176.300 0.123 0.000 1.067 53 M CA 2.234 57.579 55.300 0.075 0.000 1.095 53 M CB -1.396 31.215 32.600 0.019 0.000 1.365 53 M HN 0.985 nan 8.290 nan 0.000 0.406 54 E N 0.392 120.653 120.200 0.103 0.000 2.047 54 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 54 E C 1.721 178.410 176.600 0.148 0.000 0.987 54 E CA 1.959 58.419 56.400 0.100 0.000 0.799 54 E CB -0.333 29.407 29.700 0.068 0.000 0.752 54 E HN 0.582 nan 8.360 nan 0.000 0.449 55 E N -1.047 119.260 120.200 0.178 0.000 2.130 55 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 55 E C 1.940 178.685 176.600 0.241 0.000 0.998 55 E CA 1.322 57.868 56.400 0.243 0.000 0.806 55 E CB -0.264 29.558 29.700 0.203 0.000 0.738 55 E HN 0.462 nan 8.360 nan 0.000 0.459 56 H N -0.166 118.972 119.070 0.113 0.000 2.265 56 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 56 H C 2.402 177.789 175.328 0.098 0.000 1.084 56 H CA 2.855 58.959 56.048 0.093 0.000 1.261 56 H CB -0.188 29.617 29.762 0.071 0.000 1.360 56 H HN 0.237 nan 8.280 nan 0.000 0.487 57 T N -1.709 113.002 114.554 0.262 0.000 2.708 57 T HA -0.192 4.157 4.350 -0.000 0.000 0.266 57 T C 2.031 176.803 174.700 0.121 0.000 1.037 57 T CA 1.274 63.474 62.100 0.166 0.000 1.146 57 T CB -0.286 68.652 68.868 0.116 0.000 0.865 57 T HN 0.244 nan 8.240 nan 0.000 0.435 58 Q N 0.746 120.623 119.800 0.127 0.000 2.096 58 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 58 Q C 2.670 178.806 176.000 0.226 0.000 0.982 58 Q CA 1.268 57.124 55.803 0.087 0.000 0.850 58 Q CB -0.972 27.769 28.738 0.005 0.000 0.901 58 Q HN 0.535 nan 8.270 nan 0.000 0.422 59 V N 1.246 121.358 119.914 0.331 0.000 2.295 59 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 59 V C 2.354 178.529 176.094 0.135 0.000 1.049 59 V CA 1.294 63.764 62.300 0.284 0.000 1.024 59 V CB -0.529 31.351 31.823 0.094 0.000 0.648 59 V HN 0.276 nan 8.190 nan 0.000 0.447 60 I N -0.001 120.611 120.570 0.071 0.000 2.163 60 I HA -0.264 3.905 4.170 -0.000 0.000 0.243 60 I C 2.435 178.587 176.117 0.059 0.000 1.085 60 I CA 1.832 63.158 61.300 0.043 0.000 1.347 60 I CB -1.223 36.808 38.000 0.051 0.000 1.044 60 I HN 0.365 nan 8.210 nan 0.000 0.408 61 K N 0.650 121.091 120.400 0.068 0.000 2.009 61 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 61 K C 2.103 178.736 176.600 0.055 0.000 1.049 61 K CA 1.430 57.745 56.287 0.048 0.000 0.929 61 K CB 0.062 32.579 32.500 0.027 0.000 0.714 61 K HN 0.156 nan 8.250 nan 0.000 0.440 62 E N 0.724 120.980 120.200 0.093 0.000 2.085 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 62 E C 2.044 178.704 176.600 0.101 0.000 0.994 62 E CA 1.182 57.653 56.400 0.118 0.000 0.801 62 E CB -0.205 29.650 29.700 0.258 0.000 0.743 62 E HN 0.411 nan 8.360 nan 0.000 0.453 63 I N 0.681 121.306 120.570 0.093 0.000 2.179 63 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 63 I C 2.417 178.558 176.117 0.041 0.000 1.088 63 I CA 0.920 62.256 61.300 0.059 0.000 1.357 63 I CB -0.295 37.725 38.000 0.034 0.000 1.051 63 I HN 0.043 nan 8.210 nan 0.000 0.409 64 I N 0.323 120.914 120.570 0.035 0.000 2.361 64 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 64 I C 2.770 178.903 176.117 0.026 0.000 1.133 64 I CA 1.146 62.460 61.300 0.024 0.000 1.413 64 I CB -0.447 37.566 38.000 0.022 0.000 1.073 64 I HN 0.224 nan 8.210 nan 0.000 0.424 65 R N 1.028 121.548 120.500 0.033 0.000 2.070 65 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 65 R C 2.334 178.654 176.300 0.033 0.000 1.138 65 R CA 1.829 57.947 56.100 0.029 0.000 0.936 65 R CB -0.258 30.059 30.300 0.029 0.000 0.839 65 R HN 0.126 nan 8.270 nan 0.000 0.429 66 V N 1.352 121.293 119.914 0.046 0.000 2.407 66 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 66 V C 2.531 178.651 176.094 0.043 0.000 1.055 66 V CA 1.831 64.160 62.300 0.050 0.000 1.049 66 V CB -0.865 30.999 31.823 0.067 0.000 0.662 66 V HN 0.574 nan 8.190 nan 0.000 0.455 67 A N -0.483 122.360 122.820 0.038 0.000 1.908 67 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 67 A C 1.442 179.040 177.584 0.023 0.000 1.181 67 A CA 1.516 53.570 52.037 0.029 0.000 0.627 67 A CB -0.766 18.244 19.000 0.018 0.000 0.818 67 A HN 0.737 nan 8.150 nan 0.000 0.445 68 N N -1.257 117.456 118.700 0.021 0.000 2.714 68 N HA -0.236 4.504 4.740 -0.000 0.000 0.253 68 N C -0.024 175.494 175.510 0.013 0.000 1.024 68 N CA 0.942 54.002 53.050 0.017 0.000 0.726 68 N CB -0.689 37.809 38.487 0.019 0.000 0.908 68 N HN 0.617 nan 8.380 nan 0.000 0.542 69 K N -2.142 118.265 120.400 0.011 0.000 3.495 69 K HA -0.301 4.019 4.320 -0.000 0.000 0.315 69 K C 1.237 177.841 176.600 0.006 0.000 1.301 69 K CA 1.800 58.091 56.287 0.008 0.000 0.985 69 K CB -0.615 31.890 32.500 0.007 0.000 1.244 69 K HN 0.508 nan 8.250 nan 0.000 0.433 70 R N 0.300 120.805 120.500 0.008 0.000 2.092 70 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 70 R C 1.036 177.337 176.300 0.002 0.000 1.119 70 R CA 1.652 57.756 56.100 0.007 0.000 0.970 70 R CB -0.191 30.116 30.300 0.011 0.000 0.864 70 R HN 0.371 nan 8.270 nan 0.000 0.440 71 I N -3.221 117.349 120.570 -0.000 0.000 2.828 71 I HA 0.475 4.645 4.170 -0.000 0.000 0.302 71 I C -2.875 173.234 176.117 -0.013 0.000 1.101 71 I CA -3.554 57.742 61.300 -0.008 0.000 1.031 71 I CB 1.669 39.661 38.000 -0.013 0.000 1.231 71 I HN -0.290 nan 8.210 nan 0.000 0.427 72 P HA 0.340 nan 4.420 nan 0.000 0.269 72 P C -1.048 176.231 177.300 -0.035 0.000 1.209 72 P CA -0.007 63.079 63.100 -0.022 0.000 0.776 72 P CB 0.418 32.103 31.700 -0.025 0.000 0.876 73 I N 3.566 124.119 120.570 -0.029 0.000 2.447 73 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 73 I C -0.013 176.082 176.117 -0.035 0.000 1.023 73 I CA -0.610 60.669 61.300 -0.036 0.000 1.083 73 I CB 1.257 39.245 38.000 -0.019 0.000 1.245 73 I HN 0.264 nan 8.210 nan 0.000 0.434 74 I N 5.151 125.688 120.570 -0.055 0.000 2.377 74 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 74 I C 0.387 176.483 176.117 -0.035 0.000 0.987 74 I CA -0.548 60.721 61.300 -0.051 0.000 1.185 74 I CB 1.908 39.851 38.000 -0.094 0.000 1.341 74 I HN 0.612 nan 8.210 nan 0.000 0.455 75 A N 4.415 127.235 122.820 0.000 0.000 2.317 75 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 75 A C 0.191 177.813 177.584 0.063 0.000 1.178 75 A CA -0.577 51.475 52.037 0.024 0.000 0.817 75 A CB 1.042 20.076 19.000 0.057 0.000 1.189 75 A HN 0.832 nan 8.150 nan 0.000 0.489 76 G N 0.574 109.418 108.800 0.074 0.000 2.355 76 G HA2 0.444 4.404 3.960 -0.000 0.000 0.276 76 G HA3 0.444 4.404 3.960 -0.000 0.000 0.276 76 G C 0.496 175.552 174.900 0.261 0.000 1.198 76 G CA 0.500 45.685 45.100 0.142 0.000 0.876 76 G HN 1.282 nan 8.290 nan 0.000 0.478 77 T N -0.324 114.363 114.554 0.223 0.000 3.399 77 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 77 T C 0.885 175.693 174.700 0.181 0.000 0.983 77 T CA 0.179 62.398 62.100 0.198 0.000 0.967 77 T CB 0.353 69.305 68.868 0.142 0.000 1.186 77 T HN 0.706 nan 8.240 nan 0.000 0.504 78 G N 0.726 109.667 108.800 0.235 0.000 2.467 78 G HA2 0.645 4.605 3.960 -0.000 0.000 0.257 78 G HA3 0.645 4.605 3.960 -0.000 0.000 0.257 78 G C -0.346 174.698 174.900 0.240 0.000 1.227 78 G CA -0.142 45.113 45.100 0.258 0.000 0.835 78 G HN 0.897 nan 8.290 nan 0.000 0.556 79 A N 1.279 124.205 122.820 0.176 0.000 2.606 79 A HA 0.581 4.901 4.320 -0.000 0.000 0.293 79 A C 0.391 177.878 177.584 -0.161 0.000 1.082 79 A CA -0.575 51.519 52.037 0.094 0.000 0.685 79 A CB 1.273 20.314 19.000 0.069 0.000 1.284 79 A HN 0.758 nan 8.150 nan 0.000 0.408 80 N N 0.197 118.622 118.700 -0.458 0.000 2.449 80 N HA 0.080 4.819 4.740 -0.000 0.000 0.191 80 N C 0.243 175.581 175.510 -0.287 0.000 1.161 80 N CA 0.781 53.477 53.050 -0.590 0.000 0.863 80 N CB 0.382 38.352 38.487 -0.861 0.000 0.980 80 N HN 0.570 nan 8.380 nan 0.000 0.458 81 S N -1.531 114.089 115.700 -0.134 0.000 2.532 81 S HA 0.438 4.908 4.470 -0.000 0.000 0.301 81 S C 0.598 175.219 174.600 0.034 0.000 1.083 81 S CA -0.602 57.567 58.200 -0.051 0.000 1.025 81 S CB 1.382 64.564 63.200 -0.029 0.000 1.056 81 S HN 0.111 nan 8.310 nan 0.000 0.494 82 T N 3.707 118.292 114.554 0.053 0.000 2.937 82 T HA 0.047 4.397 4.350 -0.000 0.000 0.260 82 T C 1.860 176.554 174.700 -0.010 0.000 1.051 82 T CA 0.778 62.908 62.100 0.052 0.000 1.141 82 T CB -0.206 68.686 68.868 0.041 0.000 0.879 82 T HN 0.603 nan 8.240 nan 0.000 0.459 83 R N 1.294 121.789 120.500 -0.008 0.000 2.082 83 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 83 R C 2.557 178.850 176.300 -0.011 0.000 1.136 83 R CA 1.639 57.731 56.100 -0.013 0.000 0.935 83 R CB -0.297 29.998 30.300 -0.009 0.000 0.842 83 R HN 0.453 nan 8.270 nan 0.000 0.430 84 E N 0.101 120.299 120.200 -0.004 0.000 2.130 84 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 84 E C 1.874 178.474 176.600 0.000 0.000 0.998 84 E CA 1.303 57.701 56.400 -0.004 0.000 0.806 84 E CB -0.045 29.656 29.700 0.001 0.000 0.738 84 E HN 0.435 nan 8.360 nan 0.000 0.459 85 A N 0.663 123.492 122.820 0.014 0.000 1.930 85 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 85 A C 2.097 179.678 177.584 -0.004 0.000 1.175 85 A CA 0.944 52.995 52.037 0.023 0.000 0.627 85 A CB -0.426 18.599 19.000 0.042 0.000 0.815 85 A HN 0.271 nan 8.150 nan 0.000 0.443 86 I N -0.533 120.021 120.570 -0.027 0.000 2.179 86 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 86 I C 2.513 178.623 176.117 -0.012 0.000 1.088 86 I CA 1.612 62.896 61.300 -0.026 0.000 1.357 86 I CB -0.452 37.527 38.000 -0.035 0.000 1.051 86 I HN 0.419 nan 8.210 nan 0.000 0.409 87 E N 0.768 120.960 120.200 -0.013 0.000 2.065 87 E HA -0.269 4.080 4.350 -0.000 0.000 0.201 87 E C 2.233 178.826 176.600 -0.012 0.000 1.016 87 E CA 1.591 57.984 56.400 -0.012 0.000 0.818 87 E CB -0.247 29.444 29.700 -0.016 0.000 0.749 87 E HN 0.429 nan 8.360 nan 0.000 0.453 88 L N 0.304 121.515 121.223 -0.021 0.000 2.141 88 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 88 L C 2.477 179.359 176.870 0.021 0.000 1.094 88 L CA 1.066 55.889 54.840 -0.029 0.000 0.763 88 L CB -0.327 41.692 42.059 -0.068 0.000 0.908 88 L HN 0.150 nan 8.230 nan 0.000 0.437 89 T N -1.024 113.546 114.554 0.026 0.000 2.851 89 T HA -0.103 4.247 4.350 -0.000 0.000 0.262 89 T C 1.940 176.658 174.700 0.029 0.000 1.043 89 T CA 0.694 62.817 62.100 0.039 0.000 1.140 89 T CB 0.019 68.908 68.868 0.035 0.000 0.872 89 T HN 0.187 nan 8.240 nan 0.000 0.446 90 K N 1.175 121.585 120.400 0.016 0.000 2.044 90 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 90 K C 2.628 179.240 176.600 0.020 0.000 1.049 90 K CA 1.449 57.743 56.287 0.013 0.000 0.927 90 K CB -0.395 32.108 32.500 0.005 0.000 0.713 90 K HN 0.294 nan 8.250 nan 0.000 0.443 91 A N 1.327 124.161 122.820 0.024 0.000 1.883 91 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 91 A C 2.364 179.976 177.584 0.046 0.000 1.186 91 A CA 2.160 54.217 52.037 0.033 0.000 0.624 91 A CB -0.768 18.254 19.000 0.037 0.000 0.822 91 A HN 0.404 nan 8.150 nan 0.000 0.444 92 A N -0.115 122.740 122.820 0.059 0.000 1.908 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 92 A C 2.135 179.744 177.584 0.042 0.000 1.181 92 A CA 2.298 54.373 52.037 0.064 0.000 0.627 92 A CB -0.536 18.508 19.000 0.073 0.000 0.818 92 A HN 0.629 nan 8.150 nan 0.000 0.445 93 K N -0.448 119.972 120.400 0.033 0.000 2.009 93 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 93 K C 1.258 177.870 176.600 0.021 0.000 1.049 93 K CA 1.922 58.223 56.287 0.024 0.000 0.929 93 K CB -0.293 32.218 32.500 0.018 0.000 0.714 93 K HN 0.347 nan 8.250 nan 0.000 0.440 94 D N 0.663 121.076 120.400 0.021 0.000 2.263 94 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 94 D C 1.623 177.935 176.300 0.020 0.000 0.971 94 D CA 0.861 54.872 54.000 0.018 0.000 0.867 94 D CB 0.052 40.862 40.800 0.016 0.000 0.929 94 D HN 0.310 nan 8.370 nan 0.000 0.492 95 L N -0.817 120.422 121.223 0.027 0.000 2.591 95 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 95 L C 1.327 178.211 176.870 0.023 0.000 1.133 95 L CA 0.389 55.246 54.840 0.027 0.000 0.880 95 L CB -0.015 42.068 42.059 0.040 0.000 1.033 95 L HN 0.119 nan 8.230 nan 0.000 0.450 96 G N 0.241 109.053 108.800 0.020 0.000 2.131 96 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 96 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 96 G C 0.319 175.229 174.900 0.015 0.000 0.990 96 G CA -0.096 45.013 45.100 0.016 0.000 0.671 96 G HN 0.443 nan 8.290 nan 0.000 0.521 97 A N 0.049 122.881 122.820 0.019 0.000 2.440 97 A HA 0.547 4.867 4.320 -0.000 0.000 0.251 97 A C 1.223 178.813 177.584 0.010 0.000 1.089 97 A CA 0.677 52.723 52.037 0.016 0.000 0.779 97 A CB 0.325 19.340 19.000 0.024 0.000 1.022 97 A HN 0.260 nan 8.150 nan 0.000 0.492 98 D N 0.709 121.110 120.400 0.003 0.000 2.183 98 D HA 0.199 4.839 4.640 -0.000 0.000 0.203 98 D C 0.773 177.074 176.300 0.003 0.000 0.969 98 D CA 1.903 55.904 54.000 0.001 0.000 0.842 98 D CB 0.250 41.047 40.800 -0.006 0.000 0.957 98 D HN 0.744 nan 8.370 nan 0.000 0.484 99 A N -0.428 122.393 122.820 0.001 0.000 2.540 99 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 99 A C -1.753 175.837 177.584 0.010 0.000 1.083 99 A CA -0.195 51.845 52.037 0.005 0.000 0.650 99 A CB 1.294 20.293 19.000 -0.001 0.000 1.292 99 A HN 0.055 nan 8.150 nan 0.000 0.435 100 A N -0.315 122.518 122.820 0.022 0.000 2.414 100 A HA 0.746 5.065 4.320 -0.000 0.000 0.306 100 A C -1.497 176.117 177.584 0.050 0.000 1.054 100 A CA -0.436 51.627 52.037 0.043 0.000 0.724 100 A CB 1.332 20.370 19.000 0.063 0.000 1.267 100 A HN 1.834 nan 8.150 nan 0.000 0.418 101 L N 2.298 123.559 121.223 0.065 0.000 2.287 101 L HA 0.719 5.059 4.340 -0.000 0.000 0.287 101 L C -1.587 175.398 176.870 0.192 0.000 1.022 101 L CA -0.312 54.581 54.840 0.087 0.000 0.814 101 L CB 1.031 43.099 42.059 0.014 0.000 1.217 101 L HN 0.526 nan 8.230 nan 0.000 0.420 102 L N 6.285 127.663 121.223 0.258 0.000 2.342 102 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 102 L C -0.165 176.977 176.870 0.453 0.000 0.997 102 L CA -0.295 54.762 54.840 0.362 0.000 0.838 102 L CB 1.616 43.929 42.059 0.423 0.000 1.224 102 L HN 0.357 nan 8.230 nan 0.000 0.416 103 V N 3.059 123.214 119.914 0.401 0.000 2.843 103 V HA 0.264 4.384 4.120 -0.000 0.000 0.305 103 V C 0.803 177.033 176.094 0.226 0.000 1.065 103 V CA -0.121 62.315 62.300 0.226 0.000 1.116 103 V CB 1.527 33.376 31.823 0.042 0.000 0.968 103 V HN 0.954 nan 8.190 nan 0.000 0.487 104 T N 5.856 120.504 114.554 0.156 0.000 2.928 104 T HA 0.222 4.572 4.350 -0.000 0.000 0.305 104 T C -2.434 172.215 174.700 -0.084 0.000 1.035 104 T CA -0.969 61.174 62.100 0.072 0.000 1.145 104 T CB 0.554 69.466 68.868 0.074 0.000 0.963 104 T HN 0.664 nan 8.240 nan 0.000 0.545 105 P HA 0.054 nan 4.420 nan 0.000 0.263 105 P C -0.776 176.343 177.300 -0.301 0.000 1.168 105 P CA 0.277 63.093 63.100 -0.474 0.000 0.759 105 P CB -0.093 31.266 31.700 -0.569 0.000 0.782 106 Y N 1.973 122.246 120.300 -0.046 0.000 2.567 106 Y HA 0.472 5.022 4.550 -0.001 0.000 0.333 106 Y C 1.353 177.316 175.900 0.105 0.000 1.106 106 Y CA -1.363 56.742 58.100 0.009 0.000 1.157 106 Y CB 0.105 38.575 38.460 0.016 0.000 1.277 106 Y HN 0.505 nan 8.280 nan 0.000 0.490 107 Y N 1.224 121.603 120.300 0.130 0.000 2.818 107 Y HA -0.469 4.081 4.550 -0.000 0.000 0.487 107 Y C 1.321 177.214 175.900 -0.012 0.000 1.146 107 Y CA 2.611 60.754 58.100 0.071 0.000 2.839 107 Y CB -1.558 36.980 38.460 0.131 0.000 0.893 107 Y HN 0.863 nan 8.280 nan 0.000 0.545 108 N N 1.604 120.211 118.700 -0.155 0.000 2.461 108 N HA -0.020 4.719 4.740 -0.000 0.000 0.188 108 N C 0.005 175.388 175.510 -0.211 0.000 1.134 108 N CA 1.094 53.985 53.050 -0.264 0.000 0.878 108 N CB -0.367 38.024 38.487 -0.159 0.000 0.972 108 N HN 0.623 nan 8.380 nan 0.000 0.456 109 K N 0.895 121.195 120.400 -0.168 0.000 3.490 109 K HA -0.124 4.196 4.320 -0.000 0.000 0.273 109 K C -1.974 174.559 176.600 -0.113 0.000 0.916 109 K CA 0.304 56.516 56.287 -0.125 0.000 0.718 109 K CB -1.007 31.422 32.500 -0.117 0.000 1.477 109 K HN 0.494 nan 8.250 nan 0.000 0.452 110 P HA -0.031 nan 4.420 nan 0.000 0.271 110 P C 0.401 177.662 177.300 -0.065 0.000 1.233 110 P CA -0.054 62.983 63.100 -0.105 0.000 0.789 110 P CB 0.526 32.138 31.700 -0.147 0.000 0.951 111 T N -1.194 113.335 114.554 -0.041 0.000 2.732 111 T HA 0.048 4.398 4.350 -0.000 0.000 0.287 111 T C 1.450 176.153 174.700 0.005 0.000 0.993 111 T CA -0.397 61.692 62.100 -0.018 0.000 0.966 111 T CB 0.204 69.065 68.868 -0.012 0.000 1.047 111 T HN 0.294 nan 8.240 nan 0.000 0.527 112 Q N -0.004 119.806 119.800 0.017 0.000 2.079 112 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 112 Q C 2.186 178.237 176.000 0.084 0.000 0.974 112 Q CA 1.802 57.633 55.803 0.046 0.000 0.840 112 Q CB -0.588 28.169 28.738 0.032 0.000 0.898 112 Q HN 0.896 nan 8.270 nan 0.000 0.430 113 E N 0.156 120.392 120.200 0.060 0.000 2.204 113 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 113 E C 1.846 178.528 176.600 0.137 0.000 0.989 113 E CA 1.259 57.715 56.400 0.093 0.000 0.824 113 E CB -0.522 29.201 29.700 0.039 0.000 0.756 113 E HN 0.371 nan 8.360 nan 0.000 0.477 114 G N 0.510 109.353 108.800 0.071 0.000 2.404 114 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 114 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 114 G C 1.527 176.459 174.900 0.053 0.000 1.174 114 G CA 0.815 45.940 45.100 0.042 0.000 0.780 114 G HN 0.309 nan 8.290 nan 0.000 0.537 115 L N -0.929 120.328 121.223 0.057 0.000 2.131 115 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 115 L C 2.544 179.545 176.870 0.217 0.000 1.092 115 L CA 1.131 56.015 54.840 0.073 0.000 0.759 115 L CB -0.457 41.680 42.059 0.130 0.000 0.903 115 L HN 0.313 nan 8.230 nan 0.000 0.435 116 Y N 0.650 121.023 120.300 0.122 0.000 2.109 116 Y HA -0.245 4.304 4.550 -0.000 0.000 0.285 116 Y C 2.804 178.773 175.900 0.115 0.000 1.131 116 Y CA 1.482 59.666 58.100 0.139 0.000 1.121 116 Y CB -0.133 38.376 38.460 0.083 0.000 0.987 116 Y HN 0.076 nan 8.280 nan 0.000 0.495 117 Q N -0.470 119.428 119.800 0.163 0.000 2.181 117 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 117 Q C 2.129 178.109 176.000 -0.033 0.000 0.980 117 Q CA 2.062 57.892 55.803 0.044 0.000 0.862 117 Q CB -0.820 27.983 28.738 0.108 0.000 0.905 117 Q HN 0.748 nan 8.270 nan 0.000 0.429 118 H N -0.518 118.475 119.070 -0.129 0.000 2.293 118 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 118 H C 1.389 176.578 175.328 -0.231 0.000 1.082 118 H CA 1.819 57.731 56.048 -0.227 0.000 1.308 118 H CB -0.211 29.330 29.762 -0.369 0.000 1.375 118 H HN 0.161 nan 8.280 nan 0.000 0.495 119 Y N 0.379 120.573 120.300 -0.177 0.000 2.314 119 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 119 Y C 2.563 178.315 175.900 -0.246 0.000 1.129 119 Y CA 1.289 59.250 58.100 -0.232 0.000 1.201 119 Y CB -0.303 38.108 38.460 -0.082 0.000 0.999 119 Y HN 0.226 nan 8.280 nan 0.000 0.541 120 K N 0.671 120.971 120.400 -0.166 0.000 2.097 120 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 120 K C 2.180 178.698 176.600 -0.138 0.000 1.049 120 K CA 1.337 57.483 56.287 -0.235 0.000 0.933 120 K CB -0.375 31.869 32.500 -0.427 0.000 0.717 120 K HN 0.166 nan 8.250 nan 0.000 0.442 121 A N 0.759 123.495 122.820 -0.139 0.000 1.873 121 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 121 A C 2.148 179.668 177.584 -0.107 0.000 1.186 121 A CA 1.628 53.599 52.037 -0.110 0.000 0.616 121 A CB -0.605 18.325 19.000 -0.117 0.000 0.823 121 A HN 0.358 nan 8.150 nan 0.000 0.442 122 I N -0.282 120.201 120.570 -0.146 0.000 2.439 122 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 122 I C 2.836 178.924 176.117 -0.048 0.000 1.139 122 I CA 0.856 62.093 61.300 -0.106 0.000 1.438 122 I CB -0.329 37.591 38.000 -0.133 0.000 1.085 122 I HN 0.324 nan 8.210 nan 0.000 0.427 123 A N 0.642 123.437 122.820 -0.042 0.000 1.898 123 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 123 A C 2.240 179.807 177.584 -0.028 0.000 1.181 123 A CA 1.558 53.578 52.037 -0.027 0.000 0.620 123 A CB -0.469 18.510 19.000 -0.036 0.000 0.819 123 A HN 0.389 nan 8.150 nan 0.000 0.442 124 E N -0.567 119.610 120.200 -0.038 0.000 2.152 124 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 124 E C 2.131 178.717 176.600 -0.023 0.000 0.983 124 E CA 0.761 57.144 56.400 -0.028 0.000 0.818 124 E CB -0.148 29.533 29.700 -0.031 0.000 0.758 124 E HN 0.610 nan 8.360 nan 0.000 0.467 125 A N 0.385 123.188 122.820 -0.029 0.000 1.970 125 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 125 A C 0.839 178.413 177.584 -0.015 0.000 1.170 125 A CA 0.507 52.530 52.037 -0.024 0.000 0.645 125 A CB 0.465 19.446 19.000 -0.032 0.000 0.816 125 A HN 0.056 nan 8.150 nan 0.000 0.447 126 V N 0.311 120.216 119.914 -0.014 0.000 2.588 126 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 126 V C -0.729 175.364 176.094 -0.002 0.000 1.042 126 V CA -0.728 61.569 62.300 -0.005 0.000 0.877 126 V CB 1.649 33.471 31.823 -0.001 0.000 0.996 126 V HN 0.381 nan 8.190 nan 0.000 0.425 127 E N 3.973 124.173 120.200 0.001 0.000 2.026 127 E HA 0.522 4.872 4.350 -0.000 0.000 0.253 127 E C -1.071 175.532 176.600 0.006 0.000 1.056 127 E CA -0.223 56.178 56.400 0.002 0.000 0.927 127 E CB 1.156 30.857 29.700 0.001 0.000 1.172 127 E HN 0.469 nan 8.360 nan 0.000 0.445 128 L N 2.487 123.714 121.223 0.007 0.000 2.505 128 L HA 0.484 4.824 4.340 -0.000 0.000 0.259 128 L C -2.908 173.969 176.870 0.012 0.000 0.952 128 L CA -2.127 52.720 54.840 0.011 0.000 0.840 128 L CB 2.171 44.240 42.059 0.016 0.000 1.358 128 L HN 0.045 nan 8.230 nan 0.000 0.409 129 P HA 0.305 nan 4.420 nan 0.000 0.268 129 P C -1.266 176.045 177.300 0.017 0.000 1.204 129 P CA 0.251 63.359 63.100 0.014 0.000 0.768 129 P CB 0.431 32.141 31.700 0.017 0.000 0.842 130 L N 4.172 125.403 121.223 0.012 0.000 2.346 130 L HA 0.532 4.871 4.340 -0.000 0.000 0.276 130 L C -0.209 176.665 176.870 0.005 0.000 1.006 130 L CA -0.903 53.945 54.840 0.013 0.000 0.817 130 L CB 1.400 43.464 42.059 0.007 0.000 1.272 130 L HN 0.193 nan 8.230 nan 0.000 0.421 131 I N 3.488 124.072 120.570 0.023 0.000 2.362 131 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 131 I C 0.286 176.416 176.117 0.022 0.000 0.994 131 I CA -0.054 61.271 61.300 0.041 0.000 1.158 131 I CB 1.398 39.432 38.000 0.057 0.000 1.315 131 I HN 0.365 nan 8.210 nan 0.000 0.451 132 L N 5.105 126.299 121.223 -0.047 0.000 2.475 132 L HA 0.287 4.627 4.340 -0.000 0.000 0.250 132 L C -0.871 176.101 176.870 0.169 0.000 1.224 132 L CA -0.492 54.287 54.840 -0.102 0.000 0.821 132 L CB 0.338 42.234 42.059 -0.271 0.000 1.141 132 L HN 0.502 nan 8.230 nan 0.000 0.494 133 Y N 1.540 121.874 120.300 0.056 0.000 2.264 133 Y HA 0.317 4.867 4.550 -0.000 0.000 0.321 133 Y C -1.211 174.761 175.900 0.119 0.000 1.199 133 Y CA -1.719 56.438 58.100 0.095 0.000 1.175 133 Y CB 0.901 39.426 38.460 0.109 0.000 1.213 133 Y HN 0.563 nan 8.280 nan 0.000 0.414 134 N N 3.739 122.573 118.700 0.224 0.000 2.400 134 N HA 0.615 5.355 4.740 -0.000 0.000 0.288 134 N C -1.741 173.770 175.510 0.000 0.000 1.024 134 N CA -0.238 52.841 53.050 0.047 0.000 0.894 134 N CB 1.813 40.351 38.487 0.085 0.000 1.173 134 N HN 0.444 nan 8.380 nan 0.000 0.487 135 V N 6.625 126.472 119.914 -0.112 0.000 3.020 135 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 135 V C -2.112 173.952 176.094 -0.050 0.000 0.868 135 V CA -1.270 60.986 62.300 -0.072 0.000 1.087 135 V CB 1.303 33.026 31.823 -0.167 0.000 0.954 135 V HN 0.642 nan 8.190 nan 0.000 0.495 136 P HA -0.126 nan 4.420 nan 0.000 0.216 136 P C 1.677 178.977 177.300 0.000 0.000 1.154 136 P CA 2.148 65.245 63.100 -0.006 0.000 0.865 136 P CB 0.159 31.859 31.700 0.000 0.000 0.789 137 G N -0.695 108.105 108.800 0.001 0.000 2.450 137 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 137 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 137 G C 1.657 176.564 174.900 0.013 0.000 1.130 137 G CA 0.642 45.746 45.100 0.007 0.000 0.760 137 G HN 0.275 nan 8.290 nan 0.000 0.557 138 R N -0.558 119.945 120.500 0.006 0.000 2.146 138 R HA 0.049 4.389 4.340 -0.000 0.000 0.206 138 R C 2.925 179.240 176.300 0.025 0.000 1.049 138 R CA 1.339 57.442 56.100 0.005 0.000 1.029 138 R CB -0.191 30.099 30.300 -0.016 0.000 0.949 138 R HN 0.479 nan 8.270 nan 0.000 0.471 139 T N -3.140 111.432 114.554 0.029 0.000 2.978 139 T HA 0.117 4.467 4.350 -0.000 0.000 0.262 139 T C 1.537 176.287 174.700 0.083 0.000 1.063 139 T CA 0.875 63.029 62.100 0.089 0.000 1.140 139 T CB 0.395 69.295 68.868 0.052 0.000 0.886 139 T HN 0.366 nan 8.240 nan 0.000 0.470 140 G N 0.280 109.105 108.800 0.043 0.000 2.157 140 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.248 140 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.248 140 G C 0.031 174.932 174.900 0.001 0.000 0.979 140 G CA 0.073 45.189 45.100 0.026 0.000 0.650 140 G HN 1.050 nan 8.290 nan 0.000 0.529 141 V N -0.046 119.869 119.914 0.001 0.000 2.971 141 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 141 V C -1.819 174.275 176.094 -0.001 0.000 1.130 141 V CA -0.293 62.001 62.300 -0.010 0.000 0.964 141 V CB 2.302 34.108 31.823 -0.027 0.000 1.029 141 V HN 0.329 nan 8.190 nan 0.000 0.427 142 D N 4.278 124.681 120.400 0.004 0.000 2.481 142 D HA 0.312 4.952 4.640 -0.000 0.000 0.246 142 D C -0.714 175.603 176.300 0.028 0.000 1.109 142 D CA -0.210 53.798 54.000 0.014 0.000 0.845 142 D CB 1.686 42.491 40.800 0.009 0.000 1.160 142 D HN 0.577 nan 8.370 nan 0.000 0.534 143 L N 4.043 125.295 121.223 0.047 0.000 2.407 143 L HA 0.245 4.584 4.340 -0.000 0.000 0.282 143 L C 0.382 177.285 176.870 0.054 0.000 1.110 143 L CA -0.186 54.697 54.840 0.072 0.000 0.863 143 L CB 0.074 42.201 42.059 0.113 0.000 1.207 143 L HN 0.521 nan 8.230 nan 0.000 0.454 144 S N 2.960 118.687 115.700 0.045 0.000 2.566 144 S HA 0.015 4.484 4.470 -0.000 0.000 0.280 144 S C 1.108 175.727 174.600 0.033 0.000 1.343 144 S CA -0.388 57.830 58.200 0.031 0.000 1.036 144 S CB 0.600 63.814 63.200 0.024 0.000 0.866 144 S HN 0.746 nan 8.310 nan 0.000 0.526 145 N N 1.844 120.556 118.700 0.019 0.000 2.205 145 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 145 N C 1.038 176.558 175.510 0.017 0.000 1.015 145 N CA 1.477 54.535 53.050 0.014 0.000 0.862 145 N CB -0.668 37.821 38.487 0.002 0.000 0.986 145 N HN 0.680 nan 8.380 nan 0.000 0.429 146 D N -0.056 120.354 120.400 0.016 0.000 2.084 146 D HA -0.070 4.569 4.640 -0.000 0.000 0.194 146 D C 1.741 178.060 176.300 0.031 0.000 0.990 146 D CA 1.165 55.173 54.000 0.014 0.000 0.826 146 D CB -0.626 40.176 40.800 0.003 0.000 0.971 146 D HN 0.186 nan 8.370 nan 0.000 0.453 147 T N 0.685 115.268 114.554 0.050 0.000 2.720 147 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 147 T C 1.948 176.720 174.700 0.120 0.000 1.037 147 T CA 1.537 63.696 62.100 0.098 0.000 1.144 147 T CB -0.316 68.624 68.868 0.121 0.000 0.864 147 T HN 0.201 nan 8.240 nan 0.000 0.444 148 A N 0.947 123.813 122.820 0.078 0.000 1.883 148 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 148 A C 2.587 180.199 177.584 0.047 0.000 1.186 148 A CA 1.493 53.562 52.037 0.053 0.000 0.624 148 A CB -1.080 17.935 19.000 0.026 0.000 0.822 148 A HN 0.358 nan 8.150 nan 0.000 0.444 149 V N 0.041 119.979 119.914 0.039 0.000 2.332 149 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 149 V C 2.666 178.794 176.094 0.056 0.000 1.055 149 V CA 2.337 64.655 62.300 0.031 0.000 1.038 149 V CB -0.846 30.987 31.823 0.016 0.000 0.651 149 V HN 0.527 nan 8.190 nan 0.000 0.450 150 R N -0.408 120.144 120.500 0.085 0.000 2.070 150 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 150 R C 2.300 178.739 176.300 0.232 0.000 1.137 150 R CA 1.543 57.726 56.100 0.139 0.000 0.945 150 R CB -0.505 29.867 30.300 0.122 0.000 0.845 150 R HN 0.398 nan 8.270 nan 0.000 0.430 151 L N 0.350 121.710 121.223 0.229 0.000 2.265 151 L HA -0.124 4.215 4.340 -0.000 0.000 0.215 151 L C 2.442 179.341 176.870 0.048 0.000 1.117 151 L CA 0.791 55.707 54.840 0.126 0.000 0.782 151 L CB -0.444 41.651 42.059 0.060 0.000 0.914 151 L HN 0.277 nan 8.230 nan 0.000 0.441 152 A N -0.585 122.260 122.820 0.042 0.000 2.172 152 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 152 A C 2.108 179.705 177.584 0.021 0.000 1.154 152 A CA 1.015 53.060 52.037 0.013 0.000 0.701 152 A CB -0.215 18.788 19.000 0.005 0.000 0.789 152 A HN 0.336 nan 8.150 nan 0.000 0.465 153 E N 0.194 120.422 120.200 0.046 0.000 2.107 153 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 153 E C 0.538 177.156 176.600 0.031 0.000 0.982 153 E CA 0.232 56.658 56.400 0.044 0.000 0.809 153 E CB -0.364 29.378 29.700 0.070 0.000 0.756 153 E HN 0.683 nan 8.360 nan 0.000 0.459 154 I N 4.632 125.219 120.570 0.028 0.000 2.741 154 I HA -0.106 4.063 4.170 -0.000 0.000 0.288 154 I C -0.899 175.218 176.117 0.000 0.000 1.192 154 I CA -0.778 60.526 61.300 0.007 0.000 1.426 154 I CB 0.221 38.210 38.000 -0.018 0.000 1.367 154 I HN -0.045 nan 8.210 nan 0.000 0.563 155 P HA -0.213 nan 4.420 nan 0.000 0.217 155 P C 0.381 177.680 177.300 -0.002 0.000 1.151 155 P CA 1.784 64.885 63.100 0.001 0.000 0.849 155 P CB -0.163 31.539 31.700 0.002 0.000 0.787 156 N N -1.044 117.652 118.700 -0.006 0.000 2.321 156 N HA 0.236 4.976 4.740 -0.000 0.000 0.242 156 N C 0.044 175.547 175.510 -0.011 0.000 1.141 156 N CA -0.402 52.645 53.050 -0.005 0.000 0.864 156 N CB -0.246 38.240 38.487 -0.002 0.000 1.100 156 N HN 0.093 nan 8.380 nan 0.000 0.510 157 I N 1.874 122.432 120.570 -0.020 0.000 2.306 157 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 157 I C 1.101 177.206 176.117 -0.021 0.000 1.036 157 I CA -0.813 60.464 61.300 -0.038 0.000 1.221 157 I CB 1.631 39.593 38.000 -0.063 0.000 1.385 157 I HN 0.124 nan 8.210 nan 0.000 0.472 158 V N 2.620 122.532 119.914 -0.003 0.000 3.565 158 V HA 0.593 4.712 4.120 -0.000 0.000 0.260 158 V C 0.683 176.788 176.094 0.018 0.000 1.231 158 V CA 0.487 62.795 62.300 0.012 0.000 1.100 158 V CB 0.079 31.923 31.823 0.036 0.000 0.807 158 V HN 0.743 nan 8.190 nan 0.000 0.454 159 G N -0.501 108.318 108.800 0.032 0.000 2.559 159 G HA2 0.646 4.606 3.960 -0.000 0.000 0.291 159 G HA3 0.646 4.606 3.960 -0.000 0.000 0.291 159 G C -2.008 172.923 174.900 0.050 0.000 1.424 159 G CA -0.265 44.857 45.100 0.037 0.000 0.786 159 G HN 0.415 nan 8.290 nan 0.000 0.485 160 I N -0.152 120.449 120.570 0.051 0.000 2.607 160 I HA 0.567 4.736 4.170 -0.000 0.000 0.290 160 I C -0.774 175.439 176.117 0.160 0.000 1.129 160 I CA -0.947 60.401 61.300 0.081 0.000 1.042 160 I CB 2.001 40.012 38.000 0.019 0.000 1.242 160 I HN 0.437 nan 8.210 nan 0.000 0.421 161 K N 6.057 126.576 120.400 0.198 0.000 2.250 161 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 161 K C -0.773 175.956 176.600 0.216 0.000 1.098 161 K CA -0.408 55.982 56.287 0.171 0.000 0.916 161 K CB 0.400 32.861 32.500 -0.064 0.000 1.209 161 K HN 0.497 nan 8.250 nan 0.000 0.461 162 D N 4.026 124.508 120.400 0.137 0.000 2.411 162 D HA 0.146 4.785 4.640 -0.000 0.000 0.225 162 D C -0.065 176.301 176.300 0.109 0.000 1.156 162 D CA -0.282 53.785 54.000 0.111 0.000 0.874 162 D CB 1.176 42.003 40.800 0.045 0.000 1.034 162 D HN 0.541 nan 8.370 nan 0.000 0.502 163 A N 3.048 125.967 122.820 0.166 0.000 2.507 163 A HA 0.103 4.423 4.320 -0.000 0.000 0.270 163 A C 1.689 179.308 177.584 0.057 0.000 1.318 163 A CA 0.214 52.334 52.037 0.138 0.000 0.924 163 A CB -0.426 18.749 19.000 0.292 0.000 1.061 163 A HN 0.579 nan 8.150 nan 0.000 0.516 164 T N -3.850 110.724 114.554 0.032 0.000 2.951 164 T HA 0.226 4.576 4.350 -0.000 0.000 0.268 164 T C 1.683 176.367 174.700 -0.028 0.000 1.073 164 T CA 1.214 63.315 62.100 0.001 0.000 1.134 164 T CB -0.439 68.429 68.868 0.000 0.000 0.884 164 T HN 1.581 nan 8.240 nan 0.000 0.479 165 G N 1.619 110.396 108.800 -0.038 0.000 2.155 165 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 165 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 165 G C -0.135 174.727 174.900 -0.062 0.000 0.983 165 G CA 0.260 45.321 45.100 -0.064 0.000 0.676 165 G HN 0.734 nan 8.290 nan 0.000 0.528 166 D N 0.569 120.940 120.400 -0.049 0.000 2.479 166 D HA 0.476 5.115 4.640 -0.000 0.000 0.218 166 D C 1.658 177.923 176.300 -0.058 0.000 1.131 166 D CA -0.128 53.844 54.000 -0.047 0.000 0.916 166 D CB 0.884 41.665 40.800 -0.032 0.000 1.022 166 D HN 0.023 nan 8.370 nan 0.000 0.515 167 V N 5.250 125.116 119.914 -0.079 0.000 2.343 167 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 167 V C -0.688 175.359 176.094 -0.078 0.000 1.051 167 V CA 1.397 63.638 62.300 -0.098 0.000 1.036 167 V CB -1.241 30.496 31.823 -0.143 0.000 0.654 167 V HN 0.474 nan 8.190 nan 0.000 0.451 168 P HA -0.180 nan 4.420 nan 0.000 0.215 168 P C 1.813 179.087 177.300 -0.043 0.000 1.153 168 P CA 1.450 64.520 63.100 -0.050 0.000 0.853 168 P CB -0.132 31.544 31.700 -0.040 0.000 0.788 169 R N -0.300 120.178 120.500 -0.038 0.000 2.120 169 R HA -0.074 4.265 4.340 -0.000 0.000 0.234 169 R C 2.184 178.465 176.300 -0.032 0.000 1.123 169 R CA 1.786 57.868 56.100 -0.029 0.000 0.975 169 R CB -1.049 29.237 30.300 -0.023 0.000 0.866 169 R HN 0.169 nan 8.270 nan 0.000 0.446 170 G N 0.728 109.502 108.800 -0.043 0.000 2.430 170 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 170 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 170 G C 1.341 176.210 174.900 -0.052 0.000 1.146 170 G CA 0.467 45.538 45.100 -0.048 0.000 0.793 170 G HN 0.318 nan 8.290 nan 0.000 0.537 171 K N 0.626 120.993 120.400 -0.055 0.000 2.026 171 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 171 K C 2.741 179.317 176.600 -0.041 0.000 1.048 171 K CA 1.314 57.570 56.287 -0.052 0.000 0.929 171 K CB -0.328 32.141 32.500 -0.051 0.000 0.713 171 K HN 0.159 nan 8.250 nan 0.000 0.439 172 A N 1.358 124.157 122.820 -0.034 0.000 1.933 172 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 172 A C 2.065 179.634 177.584 -0.026 0.000 1.175 172 A CA 1.398 53.419 52.037 -0.027 0.000 0.628 172 A CB -0.630 18.357 19.000 -0.022 0.000 0.814 172 A HN 0.417 nan 8.150 nan 0.000 0.444 173 L N 0.129 121.336 121.223 -0.028 0.000 1.976 173 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 173 L C 2.280 179.129 176.870 -0.035 0.000 1.071 173 L CA 2.020 56.844 54.840 -0.027 0.000 0.746 173 L CB -0.491 41.553 42.059 -0.026 0.000 0.890 173 L HN 0.433 nan 8.230 nan 0.000 0.432 174 I N -0.061 120.482 120.570 -0.045 0.000 2.194 174 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 174 I C 2.399 178.491 176.117 -0.042 0.000 1.093 174 I CA 1.881 63.149 61.300 -0.052 0.000 1.355 174 I CB -0.706 37.258 38.000 -0.061 0.000 1.046 174 I HN 0.537 nan 8.210 nan 0.000 0.413 175 D N 1.311 121.690 120.400 -0.035 0.000 2.097 175 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 175 D C 2.200 178.486 176.300 -0.024 0.000 0.989 175 D CA 1.635 55.618 54.000 -0.028 0.000 0.827 175 D CB 0.224 41.009 40.800 -0.025 0.000 0.966 175 D HN 0.336 nan 8.370 nan 0.000 0.456 176 A N 1.042 123.849 122.820 -0.022 0.000 1.933 176 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 176 A C 2.562 180.136 177.584 -0.016 0.000 1.175 176 A CA 0.719 52.746 52.037 -0.017 0.000 0.628 176 A CB -0.767 18.225 19.000 -0.013 0.000 0.814 176 A HN 0.369 nan 8.150 nan 0.000 0.444 177 L N -0.785 120.424 121.223 -0.022 0.000 2.362 177 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 177 L C 0.298 177.155 176.870 -0.022 0.000 1.134 177 L CA 0.509 55.336 54.840 -0.023 0.000 0.807 177 L CB -0.645 41.393 42.059 -0.035 0.000 0.927 177 L HN 0.460 nan 8.230 nan 0.000 0.447 178 N N 0.321 119.007 118.700 -0.023 0.000 2.678 178 N HA -0.249 4.490 4.740 -0.000 0.000 0.249 178 N C 1.110 176.606 175.510 -0.023 0.000 1.119 178 N CA 1.045 54.083 53.050 -0.020 0.000 0.718 178 N CB -1.547 36.932 38.487 -0.014 0.000 1.060 178 N HN 0.615 nan 8.380 nan 0.000 0.552 179 G N -0.703 108.078 108.800 -0.032 0.000 2.205 179 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.261 179 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.261 179 G C 0.987 175.866 174.900 -0.034 0.000 0.980 179 G CA 0.891 45.969 45.100 -0.037 0.000 0.632 179 G HN 0.534 nan 8.290 nan 0.000 0.533 180 K N -0.362 120.023 120.400 -0.026 0.000 2.218 180 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 180 K C 1.342 177.926 176.600 -0.027 0.000 1.046 180 K CA 1.603 57.878 56.287 -0.020 0.000 0.933 180 K CB -0.184 32.309 32.500 -0.010 0.000 0.728 180 K HN 0.813 nan 8.250 nan 0.000 0.454 181 M N -2.731 116.843 119.600 -0.043 0.000 2.465 181 M HA 0.501 4.981 4.480 -0.000 0.000 0.284 181 M C -1.413 174.825 176.300 -0.102 0.000 1.212 181 M CA -0.853 54.413 55.300 -0.055 0.000 0.910 181 M CB 1.988 34.561 32.600 -0.045 0.000 1.725 181 M HN -0.165 nan 8.290 nan 0.000 0.477 182 A N 1.891 124.624 122.820 -0.144 0.000 2.386 182 A HA 0.702 5.021 4.320 -0.000 0.000 0.246 182 A C -0.483 176.854 177.584 -0.412 0.000 1.089 182 A CA -0.489 51.368 52.037 -0.300 0.000 0.790 182 A CB 0.536 19.297 19.000 -0.398 0.000 1.042 182 A HN 0.773 nan 8.150 nan 0.000 0.497 183 V N 0.805 120.396 119.914 -0.539 0.000 2.588 183 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 183 V C -1.458 174.290 176.094 -0.577 0.000 1.042 183 V CA -0.276 61.774 62.300 -0.418 0.000 0.877 183 V CB 1.338 33.039 31.823 -0.204 0.000 0.996 183 V HN 0.744 nan 8.190 nan 0.000 0.425 184 Y N 1.514 121.795 120.300 -0.031 0.000 2.446 184 Y HA 0.577 5.127 4.550 -0.000 0.000 0.345 184 Y C 0.573 176.449 175.900 -0.040 0.000 0.984 184 Y CA -0.700 57.376 58.100 -0.040 0.000 1.058 184 Y CB 2.150 40.575 38.460 -0.057 0.000 1.220 184 Y HN 0.586 nan 8.280 nan 0.000 0.455 185 S N 0.675 116.439 115.700 0.107 0.000 2.565 185 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 185 S C 0.829 175.453 174.600 0.040 0.000 1.326 185 S CA 0.145 58.368 58.200 0.038 0.000 1.045 185 S CB 0.414 63.612 63.200 -0.002 0.000 0.918 185 S HN 0.983 nan 8.310 nan 0.000 0.505 186 G N 2.145 110.963 108.800 0.030 0.000 3.651 186 G HA2 0.241 4.201 3.960 -0.000 0.000 0.279 186 G HA3 0.241 4.201 3.960 -0.000 0.000 0.279 186 G C -0.551 174.361 174.900 0.020 0.000 1.024 186 G CA -0.324 44.794 45.100 0.029 0.000 0.813 186 G HN 0.710 nan 8.290 nan 0.000 0.518 187 D N -0.190 120.194 120.400 -0.025 0.000 2.389 187 D HA 0.232 4.872 4.640 -0.000 0.000 0.256 187 D C 0.705 176.937 176.300 -0.113 0.000 1.239 187 D CA -0.522 53.425 54.000 -0.089 0.000 0.925 187 D CB 0.982 41.723 40.800 -0.099 0.000 1.145 187 D HN -0.146 nan 8.370 nan 0.000 0.542 188 D N 2.243 122.568 120.400 -0.126 0.000 2.203 188 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 188 D C 1.375 177.421 176.300 -0.424 0.000 0.997 188 D CA 0.909 54.739 54.000 -0.284 0.000 0.863 188 D CB 0.347 41.001 40.800 -0.244 0.000 0.928 188 D HN 0.718 nan 8.370 nan 0.000 0.458 189 E N 0.092 120.193 120.200 -0.165 0.000 2.106 189 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 189 E C 1.748 178.415 176.600 0.113 0.000 0.984 189 E CA 1.663 58.091 56.400 0.047 0.000 0.806 189 E CB 0.189 29.915 29.700 0.044 0.000 0.750 189 E HN 0.331 nan 8.360 nan 0.000 0.458 190 T N -2.976 111.554 114.554 -0.040 0.000 3.022 190 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 190 T C 1.847 176.393 174.700 -0.256 0.000 1.060 190 T CA 0.393 62.387 62.100 -0.176 0.000 1.013 190 T CB 0.354 69.116 68.868 -0.178 0.000 0.982 190 T HN 0.209 nan 8.240 nan 0.000 0.508 191 A N 3.019 125.779 122.820 -0.100 0.000 1.944 191 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 191 A C 2.228 179.799 177.584 -0.021 0.000 1.237 191 A CA 2.246 54.255 52.037 -0.046 0.000 0.668 191 A CB -1.721 17.280 19.000 0.002 0.000 0.830 191 A HN 0.924 nan 8.150 nan 0.000 0.471 192 W N 0.316 121.612 121.300 -0.007 0.000 2.392 192 W HA -0.115 4.545 4.660 -0.000 0.000 0.279 192 W C 1.336 177.859 176.519 0.008 0.000 1.225 192 W CA 1.180 58.532 57.345 0.013 0.000 1.233 192 W CB -0.960 28.520 29.460 0.034 0.000 1.122 192 W HN 0.548 nan 8.180 nan 0.000 0.561 193 E N 1.007 120.656 120.200 -0.918 0.000 2.072 193 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 193 E C 2.469 178.853 176.600 -0.359 0.000 0.982 193 E CA 0.832 56.725 56.400 -0.845 0.000 0.803 193 E CB -0.575 28.560 29.700 -0.941 0.000 0.755 193 E HN 0.234 nan 8.360 nan 0.000 0.453 194 L N 0.505 121.570 121.223 -0.263 0.000 2.141 194 L HA -0.108 4.231 4.340 -0.000 0.000 0.209 194 L C 2.389 179.204 176.870 -0.091 0.000 1.094 194 L CA 1.101 55.852 54.840 -0.148 0.000 0.763 194 L CB -0.145 41.848 42.059 -0.110 0.000 0.908 194 L HN 0.247 nan 8.230 nan 0.000 0.437 195 M N -1.235 118.332 119.600 -0.055 0.000 2.288 195 M HA -0.158 4.322 4.480 -0.000 0.000 0.266 195 M C 2.136 178.435 176.300 -0.002 0.000 1.072 195 M CA 1.121 56.416 55.300 -0.009 0.000 1.132 195 M CB -0.056 32.570 32.600 0.043 0.000 1.386 195 M HN 0.203 nan 8.290 nan 0.000 0.432 196 L N 0.022 121.243 121.223 -0.003 0.000 2.141 196 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 196 L C 2.085 178.942 176.870 -0.022 0.000 1.094 196 L CA 0.950 55.798 54.840 0.013 0.000 0.763 196 L CB -0.323 41.753 42.059 0.029 0.000 0.908 196 L HN 0.328 nan 8.230 nan 0.000 0.437 197 L N -1.140 120.049 121.223 -0.056 0.000 2.492 197 L HA 0.060 4.400 4.340 -0.000 0.000 0.223 197 L C 1.409 178.249 176.870 -0.049 0.000 1.132 197 L CA 0.838 55.644 54.840 -0.058 0.000 0.850 197 L CB 0.099 42.109 42.059 -0.081 0.000 0.966 197 L HN 0.455 nan 8.230 nan 0.000 0.454 198 G N -1.383 107.389 108.800 -0.046 0.000 2.425 198 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.177 198 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.177 198 G C 0.361 175.219 174.900 -0.070 0.000 0.999 198 G CA -0.230 44.840 45.100 -0.050 0.000 0.723 198 G HN 0.343 nan 8.290 nan 0.000 0.491 199 A N 0.615 123.390 122.820 -0.076 0.000 2.483 199 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 199 A C 1.027 178.555 177.584 -0.092 0.000 1.070 199 A CA 0.913 52.885 52.037 -0.107 0.000 0.770 199 A CB 0.228 19.180 19.000 -0.079 0.000 1.008 199 A HN 0.212 nan 8.150 nan 0.000 0.497 200 D N 0.729 121.023 120.400 -0.176 0.000 2.355 200 D HA 0.261 4.901 4.640 -0.000 0.000 0.218 200 D C 0.835 177.197 176.300 0.102 0.000 1.004 200 D CA 1.550 55.498 54.000 -0.087 0.000 0.880 200 D CB 0.385 41.069 40.800 -0.194 0.000 0.911 200 D HN 0.825 nan 8.370 nan 0.000 0.528 201 G N 0.430 109.339 108.800 0.182 0.000 2.313 201 G HA2 0.128 4.087 3.960 -0.000 0.000 0.296 201 G HA3 0.128 4.087 3.960 -0.000 0.000 0.296 201 G C -1.911 173.129 174.900 0.235 0.000 1.356 201 G CA -0.839 44.409 45.100 0.248 0.000 0.833 201 G HN -0.007 nan 8.290 nan 0.000 0.552 202 N N -0.255 118.515 118.700 0.117 0.000 2.442 202 N HA 0.495 5.235 4.740 -0.000 0.000 0.274 202 N C -0.330 175.170 175.510 -0.017 0.000 1.002 202 N CA -0.735 52.351 53.050 0.060 0.000 0.910 202 N CB 1.126 39.639 38.487 0.043 0.000 1.244 202 N HN 0.448 nan 8.380 nan 0.000 0.492 203 I N 1.966 122.500 120.570 -0.059 0.000 2.213 203 I HA 0.079 4.249 4.170 -0.000 0.000 0.295 203 I C 0.644 176.715 176.117 -0.076 0.000 1.172 203 I CA -0.199 61.017 61.300 -0.140 0.000 1.443 203 I CB -0.179 37.676 38.000 -0.241 0.000 1.491 203 I HN 0.407 nan 8.210 nan 0.000 0.652 204 S N 3.033 118.709 115.700 -0.039 0.000 2.548 204 S HA 0.218 4.687 4.470 -0.000 0.000 0.277 204 S C 1.117 175.739 174.600 0.036 0.000 1.315 204 S CA -0.562 57.645 58.200 0.012 0.000 1.050 204 S CB 1.368 64.584 63.200 0.028 0.000 0.918 204 S HN 0.362 nan 8.310 nan 0.000 0.497 205 V N 4.665 124.636 119.914 0.095 0.000 2.575 205 V HA -0.035 4.085 4.120 -0.000 0.000 0.242 205 V C 2.455 178.610 176.094 0.102 0.000 1.045 205 V CA 1.651 64.006 62.300 0.090 0.000 1.065 205 V CB -0.927 30.971 31.823 0.125 0.000 0.717 205 V HN 0.925 nan 8.190 nan 0.000 0.467 206 T N 1.075 115.727 114.554 0.163 0.000 2.720 206 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 206 T C 1.993 176.787 174.700 0.156 0.000 1.037 206 T CA 1.628 63.848 62.100 0.200 0.000 1.144 206 T CB -0.451 68.633 68.868 0.360 0.000 0.864 206 T HN 0.532 nan 8.240 nan 0.000 0.444 207 A N 1.953 124.850 122.820 0.128 0.000 2.194 207 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 207 A C 2.184 179.883 177.584 0.192 0.000 1.162 207 A CA 1.224 53.328 52.037 0.113 0.000 0.674 207 A CB -0.602 18.441 19.000 0.072 0.000 0.789 207 A HN 0.436 nan 8.150 nan 0.000 0.470 208 N N 0.060 118.875 118.700 0.192 0.000 2.244 208 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 208 N C 1.586 177.272 175.510 0.293 0.000 1.016 208 N CA 1.769 54.981 53.050 0.270 0.000 0.866 208 N CB -0.073 38.510 38.487 0.160 0.000 0.980 208 N HN 0.754 nan 8.380 nan 0.000 0.430 209 I N -2.821 117.875 120.570 0.210 0.000 3.939 209 I HA 0.302 4.472 4.170 -0.000 0.000 0.313 209 I C 0.496 176.738 176.117 0.208 0.000 1.274 209 I CA 0.510 61.953 61.300 0.238 0.000 1.301 209 I CB -0.303 37.785 38.000 0.148 0.000 1.105 209 I HN -0.201 nan 8.210 nan 0.000 0.427 210 A N 3.605 126.487 122.820 0.103 0.000 3.214 210 A HA 0.532 4.851 4.320 -0.000 0.000 0.304 210 A C -1.414 176.139 177.584 -0.051 0.000 0.969 210 A CA -0.943 51.114 52.037 0.034 0.000 0.986 210 A CB -0.424 18.606 19.000 0.050 0.000 1.073 210 A HN 0.201 nan 8.150 nan 0.000 0.487 211 P HA -0.259 nan 4.420 nan 0.000 0.216 211 P C 1.375 178.563 177.300 -0.187 0.000 1.153 211 P CA 1.359 64.316 63.100 -0.237 0.000 0.858 211 P CB 0.342 31.667 31.700 -0.624 0.000 0.789 212 K N 0.093 120.362 120.400 -0.220 0.000 2.001 212 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 212 K C 2.319 178.880 176.600 -0.065 0.000 1.048 212 K CA 1.504 57.709 56.287 -0.135 0.000 0.932 212 K CB -0.762 31.667 32.500 -0.119 0.000 0.715 212 K HN -0.054 nan 8.250 nan 0.000 0.437 213 A N 0.934 123.728 122.820 -0.042 0.000 1.865 213 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 213 A C 2.150 179.740 177.584 0.010 0.000 1.191 213 A CA 2.055 54.085 52.037 -0.013 0.000 0.623 213 A CB -0.695 18.303 19.000 -0.003 0.000 0.826 213 A HN 0.479 nan 8.150 nan 0.000 0.444 214 M N -0.102 119.515 119.600 0.028 0.000 2.267 214 M HA -0.082 4.397 4.480 -0.000 0.000 0.263 214 M C 2.167 178.486 176.300 0.032 0.000 1.063 214 M CA 1.812 57.147 55.300 0.058 0.000 1.090 214 M CB -0.619 32.024 32.600 0.073 0.000 1.392 214 M HN 0.377 nan 8.290 nan 0.000 0.422 215 S N -0.233 115.467 115.700 0.000 0.000 2.406 215 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 215 S C 1.596 176.199 174.600 0.005 0.000 1.020 215 S CA 1.409 59.606 58.200 -0.005 0.000 0.965 215 S CB -0.218 62.962 63.200 -0.033 0.000 0.798 215 S HN 0.713 nan 8.310 nan 0.000 0.488 216 E N 0.239 120.440 120.200 0.002 0.000 2.122 216 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 216 E C 2.017 178.630 176.600 0.021 0.000 0.977 216 E CA 0.812 57.216 56.400 0.006 0.000 0.820 216 E CB -0.277 29.421 29.700 -0.005 0.000 0.770 216 E HN 0.317 nan 8.360 nan 0.000 0.462 217 V N 1.493 121.426 119.914 0.032 0.000 2.343 217 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 217 V C 2.442 178.585 176.094 0.081 0.000 1.051 217 V CA 1.580 63.913 62.300 0.056 0.000 1.036 217 V CB -0.439 31.432 31.823 0.080 0.000 0.654 217 V HN 0.479 nan 8.190 nan 0.000 0.451 218 C N -0.232 119.110 119.300 0.070 0.000 2.446 218 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 218 C C 3.049 178.073 174.990 0.058 0.000 1.275 218 C CA 0.579 59.639 59.018 0.071 0.000 1.727 218 C CB -1.242 26.532 27.740 0.058 0.000 2.010 218 C HN 0.638 nan 8.230 nan 0.000 0.486 219 A N 0.768 123.612 122.820 0.041 0.000 1.849 219 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 219 A C 2.270 179.877 177.584 0.037 0.000 1.202 219 A CA 2.628 54.684 52.037 0.032 0.000 0.629 219 A CB -1.076 17.936 19.000 0.019 0.000 0.834 219 A HN 0.344 nan 8.150 nan 0.000 0.447 220 V N -0.038 119.898 119.914 0.037 0.000 2.332 220 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 220 V C 3.026 179.156 176.094 0.061 0.000 1.055 220 V CA 2.168 64.492 62.300 0.040 0.000 1.038 220 V CB -1.487 30.355 31.823 0.032 0.000 0.651 220 V HN 0.659 nan 8.190 nan 0.000 0.450 221 A N -0.093 122.779 122.820 0.086 0.000 1.902 221 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 221 A C 2.200 179.830 177.584 0.077 0.000 1.181 221 A CA 1.619 53.726 52.037 0.117 0.000 0.623 221 A CB -0.483 18.618 19.000 0.168 0.000 0.818 221 A HN 0.386 nan 8.150 nan 0.000 0.443 222 I N 0.030 120.636 120.570 0.060 0.000 2.286 222 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 222 I C 2.702 178.837 176.117 0.031 0.000 1.115 222 I CA 1.488 62.811 61.300 0.039 0.000 1.392 222 I CB -1.251 36.770 38.000 0.036 0.000 1.065 222 I HN 0.369 nan 8.210 nan 0.000 0.418 223 A N -0.017 122.823 122.820 0.034 0.000 2.209 223 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 223 A C 1.079 178.680 177.584 0.029 0.000 1.158 223 A CA 0.327 52.380 52.037 0.027 0.000 0.742 223 A CB -0.225 18.790 19.000 0.025 0.000 0.790 223 A HN 0.416 nan 8.150 nan 0.000 0.472 224 K N -0.191 120.232 120.400 0.039 0.000 3.192 224 K HA -0.161 4.159 4.320 -0.000 0.000 0.278 224 K C -0.659 175.969 176.600 0.047 0.000 1.164 224 K CA 1.003 57.316 56.287 0.042 0.000 0.816 224 K CB -1.978 30.538 32.500 0.027 0.000 1.256 224 K HN 0.631 nan 8.250 nan 0.000 0.497 225 D N 1.557 121.988 120.400 0.052 0.000 2.500 225 D HA 0.141 4.781 4.640 -0.000 0.000 0.219 225 D C 0.981 177.322 176.300 0.067 0.000 1.137 225 D CA -0.233 53.795 54.000 0.046 0.000 0.946 225 D CB 0.432 41.252 40.800 0.033 0.000 1.022 225 D HN 0.184 nan 8.370 nan 0.000 0.518 226 E N 1.481 121.731 120.200 0.082 0.000 2.204 226 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 226 E C 1.316 177.973 176.600 0.095 0.000 0.990 226 E CA 1.029 57.506 56.400 0.129 0.000 0.821 226 E CB 0.302 30.077 29.700 0.126 0.000 0.750 226 E HN 0.570 nan 8.360 nan 0.000 0.477 227 Q N 0.565 120.396 119.800 0.050 0.000 1.994 227 Q HA -0.183 4.156 4.340 -0.000 0.000 0.198 227 Q C 2.159 178.153 176.000 -0.010 0.000 0.976 227 Q CA 1.143 56.956 55.803 0.018 0.000 0.828 227 Q CB -0.143 28.604 28.738 0.015 0.000 0.894 227 Q HN 0.019 nan 8.270 nan 0.000 0.432 228 Q N 0.348 120.146 119.800 -0.003 0.000 2.224 228 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 228 Q C 1.814 177.792 176.000 -0.037 0.000 0.970 228 Q CA 1.438 57.230 55.803 -0.019 0.000 0.865 228 Q CB -0.355 28.381 28.738 -0.004 0.000 0.922 228 Q HN 0.416 nan 8.270 nan 0.000 0.445 229 A N 0.201 123.014 122.820 -0.011 0.000 1.873 229 A HA -0.164 4.155 4.320 -0.000 0.000 0.215 229 A C 2.056 179.501 177.584 -0.231 0.000 1.186 229 A CA 1.582 53.611 52.037 -0.013 0.000 0.616 229 A CB -0.437 18.654 19.000 0.150 0.000 0.823 229 A HN 0.320 nan 8.150 nan 0.000 0.442 230 K N -1.091 119.116 120.400 -0.320 0.000 2.025 230 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 230 K C 2.180 178.524 176.600 -0.427 0.000 1.049 230 K CA 1.739 57.623 56.287 -0.672 0.000 0.933 230 K CB -0.331 31.939 32.500 -0.384 0.000 0.714 230 K HN 0.434 nan 8.250 nan 0.000 0.438 231 T N 1.929 116.346 114.554 -0.228 0.000 2.622 231 T HA -0.147 4.202 4.350 -0.000 0.000 0.266 231 T C 1.775 176.381 174.700 -0.157 0.000 1.047 231 T CA 1.512 63.518 62.100 -0.157 0.000 1.159 231 T CB -0.219 68.594 68.868 -0.093 0.000 0.863 231 T HN 0.157 nan 8.240 nan 0.000 0.422 232 L N 1.066 122.208 121.223 -0.135 0.000 2.079 232 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 232 L C 2.527 179.317 176.870 -0.133 0.000 1.081 232 L CA 1.507 56.284 54.840 -0.105 0.000 0.752 232 L CB -0.593 41.427 42.059 -0.065 0.000 0.896 232 L HN 0.333 nan 8.230 nan 0.000 0.433 233 N N 0.000 118.564 118.700 -0.226 0.000 2.270 233 N HA -0.150 4.590 4.740 -0.000 0.000 0.181 233 N C 1.583 176.950 175.510 -0.239 0.000 1.016 233 N CA 0.818 53.720 53.050 -0.247 0.000 0.870 233 N CB 0.029 38.201 38.487 -0.524 0.000 0.979 233 N HN 0.187 nan 8.380 nan 0.000 0.431 234 N N 0.832 119.379 118.700 -0.256 0.000 2.149 234 N HA -0.148 4.591 4.740 -0.000 0.000 0.188 234 N C 1.240 176.671 175.510 -0.132 0.000 1.019 234 N CA 0.945 53.888 53.050 -0.178 0.000 0.857 234 N CB -0.158 38.240 38.487 -0.148 0.000 0.997 234 N HN 0.438 nan 8.380 nan 0.000 0.426 235 K N 0.377 120.704 120.400 -0.121 0.000 2.113 235 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 235 K C 1.389 177.925 176.600 -0.108 0.000 1.047 235 K CA 1.269 57.501 56.287 -0.092 0.000 0.928 235 K CB -0.127 32.330 32.500 -0.073 0.000 0.716 235 K HN 0.310 nan 8.250 nan 0.000 0.446 236 I N -3.301 117.175 120.570 -0.157 0.000 3.976 236 I HA 0.306 4.475 4.170 -0.000 0.000 0.337 236 I C 1.508 177.348 176.117 -0.462 0.000 1.359 236 I CA -0.333 60.825 61.300 -0.236 0.000 1.098 236 I CB -0.176 37.710 38.000 -0.190 0.000 1.027 236 I HN -0.155 nan 8.210 nan 0.000 0.394 237 A N 1.915 124.540 122.820 -0.325 0.000 1.903 237 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 237 A C 2.065 179.559 177.584 -0.150 0.000 1.191 237 A CA 2.324 54.217 52.037 -0.240 0.000 0.638 237 A CB -0.974 17.985 19.000 -0.068 0.000 0.823 237 A HN 0.518 nan 8.150 nan 0.000 0.451 238 N N -0.345 118.301 118.700 -0.090 0.000 2.223 238 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 238 N C 1.397 176.910 175.510 0.005 0.000 1.016 238 N CA 1.008 54.050 53.050 -0.014 0.000 0.863 238 N CB -0.476 38.010 38.487 -0.002 0.000 0.983 238 N HN 0.312 nan 8.380 nan 0.000 0.429 239 L N 1.126 122.309 121.223 -0.067 0.000 2.012 239 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 239 L C 1.989 178.952 176.870 0.154 0.000 1.073 239 L CA 1.620 56.463 54.840 0.006 0.000 0.748 239 L CB -1.334 40.699 42.059 -0.043 0.000 0.891 239 L HN 0.312 nan 8.230 nan 0.000 0.431 240 H N -1.041 118.123 119.070 0.156 0.000 2.422 240 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 240 H C 2.096 177.588 175.328 0.274 0.000 1.098 240 H CA 1.391 57.575 56.048 0.227 0.000 1.315 240 H CB -0.461 29.402 29.762 0.169 0.000 1.382 240 H HN 0.505 nan 8.280 nan 0.000 0.523 241 N N 0.525 119.406 118.700 0.303 0.000 2.278 241 N HA -0.072 4.667 4.740 -0.000 0.000 0.181 241 N C 1.993 177.645 175.510 0.238 0.000 1.023 241 N CA 0.333 53.523 53.050 0.234 0.000 0.862 241 N CB 0.009 38.582 38.487 0.144 0.000 1.003 241 N HN 0.252 nan 8.380 nan 0.000 0.431 242 I N 1.203 121.876 120.570 0.172 0.000 2.614 242 I HA -0.090 4.080 4.170 -0.000 0.000 0.258 242 I C 1.542 177.705 176.117 0.077 0.000 1.189 242 I CA 0.453 61.821 61.300 0.113 0.000 1.462 242 I CB 0.121 38.174 38.000 0.087 0.000 1.092 242 I HN 0.194 nan 8.210 nan 0.000 0.442 243 L N -0.110 121.172 121.223 0.098 0.000 2.675 243 L HA -0.052 4.288 4.340 -0.000 0.000 0.238 243 L C 0.311 176.892 176.870 -0.483 0.000 1.155 243 L CA 0.546 55.294 54.840 -0.154 0.000 0.881 243 L CB -0.312 41.622 42.059 -0.208 0.000 1.008 243 L HN 0.221 nan 8.230 nan 0.000 0.443 244 F N -2.600 117.341 119.950 -0.016 0.000 2.815 244 F HA 0.088 4.615 4.527 -0.000 0.000 0.323 244 F C 1.950 177.684 175.800 -0.110 0.000 1.151 244 F CA -0.634 57.341 58.000 -0.041 0.000 1.191 244 F CB -0.441 38.556 39.000 -0.004 0.000 1.069 244 F HN 0.113 nan 8.300 nan 0.000 0.514 245 C N -1.179 118.067 119.300 -0.089 0.000 2.410 245 C HA -0.016 4.444 4.460 -0.000 0.000 0.281 245 C C 0.917 175.659 174.990 -0.412 0.000 1.318 245 C CA 0.520 59.345 59.018 -0.320 0.000 1.776 245 C CB -0.914 26.439 27.740 -0.646 0.000 1.942 245 C HN 0.394 nan 8.230 nan 0.000 0.508 246 E N 0.120 120.139 120.200 -0.302 0.000 2.416 246 E HA 0.380 4.730 4.350 -0.000 0.000 0.273 246 E C -0.776 175.777 176.600 -0.079 0.000 0.935 246 E CA -0.478 55.808 56.400 -0.192 0.000 0.784 246 E CB 2.067 31.636 29.700 -0.219 0.000 1.301 246 E HN 0.142 nan 8.360 nan 0.000 0.454 247 S N 1.468 117.153 115.700 -0.025 0.000 2.558 247 S HA -0.065 4.405 4.470 -0.000 0.000 0.293 247 S C 0.194 174.774 174.600 -0.032 0.000 1.292 247 S CA 0.166 58.377 58.200 0.019 0.000 1.063 247 S CB -0.017 63.196 63.200 0.021 0.000 0.831 247 S HN 0.441 nan 8.310 nan 0.000 0.499 248 N N 3.101 121.788 118.700 -0.021 0.000 2.492 248 N HA 0.148 4.887 4.740 -0.000 0.000 0.260 248 N C -1.453 174.037 175.510 -0.034 0.000 1.215 248 N CA -1.462 51.516 53.050 -0.121 0.000 0.923 248 N CB 0.630 39.050 38.487 -0.110 0.000 1.092 248 N HN 0.250 nan 8.380 nan 0.000 0.448 249 P HA 0.108 nan 4.420 nan 0.000 0.256 249 P C 1.005 178.272 177.300 -0.055 0.000 1.384 249 P CA 0.190 63.248 63.100 -0.070 0.000 0.879 249 P CB 0.077 31.755 31.700 -0.036 0.000 1.403 250 I N 1.311 121.851 120.570 -0.051 0.000 2.113 250 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 250 I C -0.538 175.585 176.117 0.010 0.000 1.064 250 I CA 2.146 63.434 61.300 -0.020 0.000 1.320 250 I CB -1.910 36.065 38.000 -0.042 0.000 1.028 250 I HN 0.092 nan 8.210 nan 0.000 0.406 251 P HA -0.106 nan 4.420 nan 0.000 0.217 251 P C 1.965 179.292 177.300 0.046 0.000 1.154 251 P CA 0.919 64.013 63.100 -0.009 0.000 0.841 251 P CB 0.049 31.677 31.700 -0.120 0.000 0.788 252 V N 0.204 120.094 119.914 -0.039 0.000 2.427 252 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 252 V C 2.073 178.194 176.094 0.045 0.000 1.051 252 V CA 1.899 64.195 62.300 -0.007 0.000 1.048 252 V CB -0.875 30.916 31.823 -0.054 0.000 0.666 252 V HN 0.002 nan 8.190 nan 0.000 0.456 253 K N -0.762 119.670 120.400 0.054 0.000 2.057 253 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 253 K C 1.994 178.658 176.600 0.107 0.000 1.049 253 K CA 1.966 58.291 56.287 0.064 0.000 0.931 253 K CB -0.503 32.035 32.500 0.063 0.000 0.714 253 K HN 0.771 nan 8.250 nan 0.000 0.440 254 W N 1.366 122.670 121.300 0.007 0.000 2.418 254 W HA -0.106 4.554 4.660 -0.000 0.000 0.292 254 W C 1.930 178.496 176.519 0.077 0.000 1.213 254 W CA 1.389 58.766 57.345 0.055 0.000 1.283 254 W CB -0.020 29.463 29.460 0.037 0.000 1.119 254 W HN 0.049 nan 8.180 nan 0.000 0.542 255 A N 0.902 123.817 122.820 0.159 0.000 1.873 255 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 255 A C 1.875 179.437 177.584 -0.036 0.000 1.193 255 A CA 1.888 53.968 52.037 0.071 0.000 0.629 255 A CB -1.248 17.800 19.000 0.079 0.000 0.826 255 A HN 0.226 nan 8.150 nan 0.000 0.447 256 L N -0.317 120.890 121.223 -0.026 0.000 2.043 256 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 256 L C 2.462 179.240 176.870 -0.154 0.000 1.075 256 L CA 2.381 57.179 54.840 -0.071 0.000 0.752 256 L CB -1.324 40.718 42.059 -0.028 0.000 0.891 256 L HN 0.710 nan 8.230 nan 0.000 0.432 257 H N -0.141 118.747 119.070 -0.303 0.000 2.421 257 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 257 H C 1.609 176.675 175.328 -0.437 0.000 1.087 257 H CA 1.533 57.319 56.048 -0.437 0.000 1.330 257 H CB 0.443 29.770 29.762 -0.725 0.000 1.388 257 H HN 0.498 nan 8.280 nan 0.000 0.526 258 E N 0.035 119.924 120.200 -0.519 0.000 2.358 258 E HA -0.061 4.288 4.350 -0.000 0.000 0.195 258 E C 1.590 178.011 176.600 -0.298 0.000 1.010 258 E CA 0.281 56.425 56.400 -0.425 0.000 0.856 258 E CB 0.142 29.721 29.700 -0.201 0.000 0.795 258 E HN 0.576 nan 8.360 nan 0.000 0.504 259 M N -0.407 119.035 119.600 -0.264 0.000 2.494 259 M HA 0.134 4.613 4.480 -0.000 0.000 0.232 259 M C 1.011 177.149 176.300 -0.269 0.000 1.137 259 M CA 0.232 55.398 55.300 -0.224 0.000 1.012 259 M CB 0.683 33.166 32.600 -0.196 0.000 1.567 259 M HN 0.164 nan 8.290 nan 0.000 0.486 260 G N 0.961 109.569 108.800 -0.320 0.000 2.187 260 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 260 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 260 G C 0.592 175.340 174.900 -0.253 0.000 1.000 260 G CA 0.335 45.259 45.100 -0.294 0.000 0.718 260 G HN 0.511 nan 8.290 nan 0.000 0.519 261 L N -0.542 120.525 121.223 -0.261 0.000 2.416 261 L HA 0.484 4.824 4.340 -0.000 0.000 0.216 261 L C 1.513 178.286 176.870 -0.162 0.000 1.098 261 L CA 1.053 55.744 54.840 -0.249 0.000 0.840 261 L CB 0.023 41.883 42.059 -0.332 0.000 0.981 261 L HN 0.643 nan 8.230 nan 0.000 0.462 262 I N -6.817 113.678 120.570 -0.124 0.000 3.263 262 I HA 0.469 4.638 4.170 -0.000 0.000 0.314 262 I C -1.196 174.919 176.117 -0.004 0.000 1.269 262 I CA -0.978 60.279 61.300 -0.073 0.000 0.942 262 I CB 1.989 39.948 38.000 -0.068 0.000 1.305 262 I HN -0.333 nan 8.210 nan 0.000 0.474 263 D N 0.829 121.214 120.400 -0.025 0.000 2.511 263 D HA 0.253 4.893 4.640 -0.000 0.000 0.276 263 D C 0.974 177.151 176.300 -0.206 0.000 1.220 263 D CA 0.495 54.474 54.000 -0.035 0.000 1.077 263 D CB 1.777 42.541 40.800 -0.058 0.000 1.126 263 D HN 0.790 nan 8.370 nan 0.000 0.583 264 T N -2.572 111.783 114.554 -0.331 0.000 3.148 264 T HA 0.207 4.556 4.350 -0.000 0.000 0.253 264 T C 1.100 175.755 174.700 -0.075 0.000 1.134 264 T CA -0.169 61.751 62.100 -0.299 0.000 1.051 264 T CB -0.347 68.365 68.868 -0.259 0.000 0.959 264 T HN 0.341 nan 8.240 nan 0.000 0.525 265 G N 1.349 110.106 108.800 -0.073 0.000 2.305 265 G HA2 0.472 4.432 3.960 -0.000 0.000 0.243 265 G HA3 0.472 4.432 3.960 -0.000 0.000 0.243 265 G C -0.743 174.141 174.900 -0.027 0.000 1.288 265 G CA -0.383 44.692 45.100 -0.041 0.000 0.901 265 G HN 0.668 nan 8.290 nan 0.000 0.516 266 I N 1.400 121.964 120.570 -0.012 0.000 2.731 266 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 266 I C -0.485 175.628 176.117 -0.008 0.000 1.399 266 I CA -0.963 60.333 61.300 -0.007 0.000 1.048 266 I CB 1.520 39.530 38.000 0.015 0.000 1.345 266 I HN 0.527 nan 8.210 nan 0.000 0.425 267 R N 6.703 127.196 120.500 -0.013 0.000 2.410 267 R HA 0.545 4.884 4.340 -0.000 0.000 0.288 267 R C -0.737 175.557 176.300 -0.009 0.000 1.051 267 R CA -0.733 55.361 56.100 -0.010 0.000 1.021 267 R CB 1.066 31.361 30.300 -0.009 0.000 1.032 267 R HN 0.530 nan 8.270 nan 0.000 0.481 268 L N 4.350 125.568 121.223 -0.008 0.000 2.483 268 L HA 0.041 4.381 4.340 -0.000 0.000 0.276 268 L C -0.678 176.184 176.870 -0.013 0.000 1.213 268 L CA -1.018 53.816 54.840 -0.010 0.000 0.843 268 L CB 0.415 42.470 42.059 -0.008 0.000 1.107 268 L HN 0.523 nan 8.230 nan 0.000 0.487 269 P HA -0.032 nan 4.420 nan 0.000 0.239 269 P C -0.014 177.277 177.300 -0.016 0.000 1.184 269 P CA 0.278 63.368 63.100 -0.017 0.000 0.760 269 P CB 0.225 31.911 31.700 -0.022 0.000 0.884 270 L N 1.123 122.337 121.223 -0.015 0.000 2.395 270 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 270 L C 1.145 178.009 176.870 -0.010 0.000 1.133 270 L CA 0.414 55.246 54.840 -0.013 0.000 0.812 270 L CB 0.870 42.921 42.059 -0.013 0.000 1.125 270 L HN 0.023 nan 8.230 nan 0.000 0.452 271 T N 0.545 115.091 114.554 -0.012 0.000 2.926 271 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 271 T C -2.744 171.947 174.700 -0.014 0.000 1.054 271 T CA -2.184 59.907 62.100 -0.014 0.000 1.015 271 T CB 1.687 70.541 68.868 -0.022 0.000 1.167 271 T HN 0.237 nan 8.240 nan 0.000 0.526 272 P HA 0.322 nan 4.420 nan 0.000 0.275 272 P C -0.308 176.902 177.300 -0.150 0.000 1.228 272 P CA -0.813 62.268 63.100 -0.030 0.000 0.786 272 P CB 0.239 31.922 31.700 -0.028 0.000 0.927 273 L N 2.380 123.482 121.223 -0.203 0.000 2.593 273 L HA 0.122 4.462 4.340 -0.000 0.000 0.287 273 L C 0.146 176.829 176.870 -0.312 0.000 1.243 273 L CA 0.214 54.906 54.840 -0.246 0.000 0.890 273 L CB -0.693 41.184 42.059 -0.304 0.000 1.134 273 L HN 0.474 nan 8.230 nan 0.000 0.502 274 A N 4.867 127.647 122.820 -0.067 0.000 2.477 274 A HA 0.173 4.492 4.320 -0.000 0.000 0.246 274 A C 1.223 178.710 177.584 -0.162 0.000 1.078 274 A CA -0.197 51.797 52.037 -0.071 0.000 0.770 274 A CB 0.015 19.048 19.000 0.055 0.000 1.011 274 A HN 0.923 nan 8.150 nan 0.000 0.494 275 E N 1.715 121.788 120.200 -0.213 0.000 2.132 275 E HA -0.363 3.987 4.350 -0.000 0.000 0.218 275 E C 1.933 178.404 176.600 -0.214 0.000 1.058 275 E CA 2.528 58.805 56.400 -0.205 0.000 0.882 275 E CB -0.445 29.165 29.700 -0.150 0.000 0.774 275 E HN 0.923 nan 8.360 nan 0.000 0.467 276 Q N -0.366 119.251 119.800 -0.305 0.000 2.182 276 Q HA -0.236 4.103 4.340 -0.000 0.000 0.213 276 Q C 2.089 177.853 176.000 -0.393 0.000 1.000 276 Q CA 2.341 57.898 55.803 -0.410 0.000 0.889 276 Q CB -0.673 27.678 28.738 -0.646 0.000 0.932 276 Q HN 0.437 nan 8.270 nan 0.000 0.415 277 Y N 0.352 120.604 120.300 -0.080 0.000 2.365 277 Y HA 0.058 4.607 4.550 -0.001 0.000 0.293 277 Y C 2.216 178.083 175.900 -0.054 0.000 1.119 277 Y CA 0.416 58.480 58.100 -0.060 0.000 1.203 277 Y CB -0.171 38.247 38.460 -0.070 0.000 1.026 277 Y HN -0.004 nan 8.280 nan 0.000 0.549 278 R N 0.180 120.680 120.500 0.001 0.000 2.133 278 R HA -0.258 4.081 4.340 -0.000 0.000 0.247 278 R C 1.967 178.342 176.300 0.125 0.000 1.151 278 R CA 1.961 58.077 56.100 0.026 0.000 0.971 278 R CB -0.239 30.020 30.300 -0.068 0.000 0.866 278 R HN 0.302 nan 8.270 nan 0.000 0.447 279 E N 0.103 120.345 120.200 0.070 0.000 2.033 279 E HA -0.041 4.309 4.350 -0.000 0.000 0.189 279 E C -0.891 175.755 176.600 0.078 0.000 0.979 279 E CA 0.664 57.107 56.400 0.071 0.000 0.802 279 E CB -0.658 29.063 29.700 0.035 0.000 0.763 279 E HN 0.091 nan 8.360 nan 0.000 0.449 280 P HA -0.162 nan 4.420 nan 0.000 0.216 280 P C 1.320 178.678 177.300 0.097 0.000 1.150 280 P CA 0.954 64.105 63.100 0.085 0.000 0.843 280 P CB -0.012 31.754 31.700 0.110 0.000 0.787 281 L N -0.341 120.957 121.223 0.125 0.000 2.017 281 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 281 L C 2.398 179.335 176.870 0.112 0.000 1.073 281 L CA 1.850 56.768 54.840 0.130 0.000 0.745 281 L CB -1.072 41.095 42.059 0.181 0.000 0.894 281 L HN -0.218 nan 8.230 nan 0.000 0.432 282 R N -0.764 119.808 120.500 0.121 0.000 2.127 282 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 282 R C 1.990 178.325 176.300 0.058 0.000 1.134 282 R CA 1.439 57.593 56.100 0.089 0.000 0.975 282 R CB -0.116 30.239 30.300 0.093 0.000 0.865 282 R HN 0.481 nan 8.270 nan 0.000 0.447 283 N N 0.251 118.986 118.700 0.058 0.000 2.135 283 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 283 N C 1.529 177.061 175.510 0.037 0.000 1.027 283 N CA 1.469 54.543 53.050 0.041 0.000 0.849 283 N CB -0.378 38.134 38.487 0.040 0.000 1.002 283 N HN 0.228 nan 8.380 nan 0.000 0.425 284 A N 1.092 123.940 122.820 0.046 0.000 1.933 284 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 284 A C 2.338 179.940 177.584 0.030 0.000 1.175 284 A CA 0.906 52.966 52.037 0.038 0.000 0.628 284 A CB -0.688 18.342 19.000 0.051 0.000 0.814 284 A HN 0.224 nan 8.150 nan 0.000 0.444 285 L N -1.067 120.179 121.223 0.038 0.000 2.093 285 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 285 L C 2.587 179.468 176.870 0.018 0.000 1.085 285 L CA 1.489 56.348 54.840 0.030 0.000 0.755 285 L CB -0.343 41.736 42.059 0.033 0.000 0.904 285 L HN 0.386 nan 8.230 nan 0.000 0.435 286 K N -0.255 120.155 120.400 0.017 0.000 2.031 286 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 286 K C 1.722 178.326 176.600 0.007 0.000 1.049 286 K CA 1.288 57.581 56.287 0.009 0.000 0.939 286 K CB -0.105 32.401 32.500 0.010 0.000 0.717 286 K HN 0.233 nan 8.250 nan 0.000 0.438 287 D N 1.020 121.425 120.400 0.008 0.000 2.123 287 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 287 D C 1.698 177.996 176.300 -0.004 0.000 0.992 287 D CA 1.365 55.366 54.000 0.002 0.000 0.833 287 D CB -0.166 40.636 40.800 0.003 0.000 0.954 287 D HN 0.206 nan 8.370 nan 0.000 0.455 288 A N -0.010 122.808 122.820 -0.003 0.000 2.216 288 A HA 0.258 4.577 4.320 -0.000 0.000 0.214 288 A C 1.741 179.323 177.584 -0.002 0.000 1.160 288 A CA 1.332 53.363 52.037 -0.010 0.000 0.725 288 A CB -0.456 18.538 19.000 -0.010 0.000 0.784 288 A HN 0.312 nan 8.150 nan 0.000 0.472 289 G N -1.001 107.800 108.800 0.002 0.000 2.160 289 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 289 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 289 G C 0.479 175.387 174.900 0.013 0.000 1.022 289 G CA 0.468 45.570 45.100 0.004 0.000 0.741 289 G HN 0.604 nan 8.290 nan 0.000 0.508 290 I N -1.148 119.433 120.570 0.017 0.000 3.968 290 I HA 0.369 4.539 4.170 -0.000 0.000 0.328 290 I C 0.910 177.030 176.117 0.005 0.000 1.290 290 I CA 0.037 61.354 61.300 0.029 0.000 1.163 290 I CB 0.032 38.058 38.000 0.044 0.000 1.024 290 I HN 0.131 nan 8.210 nan 0.000 0.413 291 I N 0.000 120.568 120.570 -0.004 0.000 2.984 291 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 291 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 291 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494