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 3a5f_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIFKGSGVAI ITPFTNTGVD FDKLSELIEW HIKSKTDAII VCGTTGEATT DATA SEQUENCE MTETERKETI KFVIDKVNKR IPVIAGTGSN NTAASIAMSK WAESIGVDGL DATA SEQUENCE LVITPYYNKT TQKGLVKHFK AVSDAVSTPI IIYNVPGRTG LNITPGTLKE DATA SEQUENCE LCEDKNIVAV XEASGNISQI AQIKALCGDK LDIYSGNDDQ IIPILALGGI DATA SEQUENCE GVISVLANVI PEDVHNMCEL YLNGKVNEAL KIQLDSLALT NALFIETNPI DATA SEQUENCE PVKTAMNLMN MKVGDLRLPL CEMNENNLEI LKKELKAYNL M 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.069 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 I N 0.917 121.560 120.570 0.122 0.000 2.226 3 I HA 0.002 4.172 4.170 -0.000 0.000 0.245 3 I C 0.545 176.842 176.117 0.300 0.000 1.100 3 I CA 1.708 63.127 61.300 0.199 0.000 1.374 3 I CB -0.030 38.122 38.000 0.254 0.000 1.057 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 F N -1.413 118.616 119.950 0.132 0.000 2.741 4 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 4 F C -1.385 174.533 175.800 0.196 0.000 1.149 4 F CA -1.450 56.616 58.000 0.110 0.000 0.930 4 F CB 0.994 40.016 39.000 0.038 0.000 1.312 4 F HN -0.396 nan 8.300 nan 0.000 0.450 5 K N 1.538 122.023 120.400 0.142 0.000 2.328 5 K HA 0.781 5.101 4.320 -0.000 0.000 0.246 5 K C 0.031 176.797 176.600 0.276 0.000 0.955 5 K CA -0.555 55.760 56.287 0.047 0.000 0.817 5 K CB 1.936 34.456 32.500 0.034 0.000 1.208 5 K HN 1.291 nan 8.250 nan 0.000 0.432 6 G N 0.850 109.779 108.800 0.215 0.000 2.513 6 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 6 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 6 G C -0.866 174.262 174.900 0.380 0.000 1.176 6 G CA -0.267 44.986 45.100 0.255 0.000 0.967 6 G HN 0.520 nan 8.290 nan 0.000 0.587 7 S N 0.844 116.740 115.700 0.325 0.000 2.410 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.304 7 S C 0.468 175.113 174.600 0.074 0.000 1.095 7 S CA 0.743 59.074 58.200 0.217 0.000 1.089 7 S CB 0.358 63.650 63.200 0.152 0.000 0.968 7 S HN 1.940 nan 8.310 nan 0.000 0.480 8 G N 3.823 112.618 108.800 -0.007 0.000 2.377 8 G HA2 0.467 4.427 3.960 -0.000 0.000 0.316 8 G HA3 0.467 4.427 3.960 -0.000 0.000 0.316 8 G C -0.440 174.301 174.900 -0.264 0.000 1.115 8 G CA -0.466 44.373 45.100 -0.434 0.000 0.952 8 G HN 0.746 nan 8.290 nan 0.000 0.441 9 V N 3.109 122.844 119.914 -0.299 0.000 2.555 9 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 9 V C 0.825 176.779 176.094 -0.233 0.000 1.044 9 V CA -0.311 61.836 62.300 -0.255 0.000 1.026 9 V CB 0.976 32.537 31.823 -0.437 0.000 0.981 9 V HN 0.918 nan 8.190 nan 0.000 0.480 10 A N 8.056 130.787 122.820 -0.149 0.000 2.807 10 A HA 0.401 4.721 4.320 -0.000 0.000 0.307 10 A C 0.081 177.610 177.584 -0.091 0.000 1.532 10 A CA -0.236 51.729 52.037 -0.119 0.000 1.215 10 A CB -0.466 18.479 19.000 -0.093 0.000 1.127 10 A HN 0.930 nan 8.150 nan 0.000 0.543 11 I N 3.243 123.744 120.570 -0.115 0.000 2.634 11 I HA 0.210 4.379 4.170 -0.000 0.000 0.284 11 I C 0.667 176.754 176.117 -0.051 0.000 1.124 11 I CA -0.693 60.558 61.300 -0.082 0.000 1.417 11 I CB 0.705 38.645 38.000 -0.099 0.000 1.396 11 I HN 0.693 nan 8.210 nan 0.000 0.571 12 I N 3.567 124.115 120.570 -0.035 0.000 2.993 12 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 12 I C -0.080 175.943 176.117 -0.157 0.000 1.215 12 I CA -0.049 61.198 61.300 -0.087 0.000 1.393 12 I CB 0.281 38.232 38.000 -0.082 0.000 1.371 12 I HN 0.424 nan 8.210 nan 0.000 0.602 13 T N 5.510 119.882 114.554 -0.303 0.000 2.781 13 T HA 0.372 4.722 4.350 -0.000 0.000 0.305 13 T C -2.415 171.808 174.700 -0.795 0.000 1.001 13 T CA -1.073 60.735 62.100 -0.486 0.000 0.950 13 T CB 0.611 69.187 68.868 -0.487 0.000 0.955 13 T HN 0.545 nan 8.240 nan 0.000 0.471 14 P HA 0.326 nan 4.420 nan 0.000 0.276 14 P C -1.056 175.966 177.300 -0.463 0.000 1.235 14 P CA -0.457 62.381 63.100 -0.438 0.000 0.772 14 P CB 0.438 32.001 31.700 -0.228 0.000 0.871 15 F N 0.942 120.822 119.950 -0.116 0.000 2.480 15 F HA 0.368 4.895 4.527 -0.000 0.000 0.329 15 F C 1.582 177.322 175.800 -0.101 0.000 1.091 15 F CA -0.525 57.400 58.000 -0.125 0.000 0.972 15 F CB 1.162 40.106 39.000 -0.092 0.000 1.150 15 F HN 0.239 nan 8.300 nan 0.000 0.467 16 T N -1.580 113.035 114.554 0.101 0.000 2.771 16 T HA 0.124 4.474 4.350 -0.000 0.000 0.290 16 T C 1.035 175.758 174.700 0.039 0.000 1.005 16 T CA -0.481 61.645 62.100 0.042 0.000 0.944 16 T CB 0.530 69.406 68.868 0.012 0.000 1.147 16 T HN 0.608 nan 8.240 nan 0.000 0.534 17 N N -0.502 118.204 118.700 0.009 0.000 2.461 17 N HA -0.039 4.700 4.740 -0.000 0.000 0.188 17 N C 1.126 176.614 175.510 -0.036 0.000 1.134 17 N CA 0.920 53.962 53.050 -0.014 0.000 0.878 17 N CB -0.532 37.948 38.487 -0.012 0.000 0.972 17 N HN 0.843 nan 8.380 nan 0.000 0.456 18 T N -5.535 109.002 114.554 -0.029 0.000 3.058 18 T HA 0.569 4.919 4.350 -0.000 0.000 0.278 18 T C 0.606 175.280 174.700 -0.043 0.000 0.974 18 T CA 0.074 62.151 62.100 -0.038 0.000 0.893 18 T CB 0.578 69.436 68.868 -0.018 0.000 1.138 18 T HN 0.322 nan 8.240 nan 0.000 0.529 19 G N 0.670 109.446 108.800 -0.040 0.000 2.364 19 G HA2 0.451 4.411 3.960 -0.000 0.000 0.286 19 G HA3 0.451 4.411 3.960 -0.000 0.000 0.286 19 G C -1.908 173.000 174.900 0.013 0.000 1.241 19 G CA -0.325 44.759 45.100 -0.025 0.000 0.887 19 G HN 0.250 nan 8.290 nan 0.000 0.484 20 V N 1.455 121.318 119.914 -0.085 0.000 2.465 20 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 20 V C -0.295 175.492 176.094 -0.512 0.000 1.045 20 V CA -0.292 61.805 62.300 -0.338 0.000 0.938 20 V CB 1.581 32.967 31.823 -0.728 0.000 0.986 20 V HN 0.632 nan 8.190 nan 0.000 0.467 21 D N 3.807 123.984 120.400 -0.372 0.000 2.508 21 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 21 D C 0.742 176.838 176.300 -0.341 0.000 1.171 21 D CA -0.075 53.768 54.000 -0.261 0.000 1.006 21 D CB 0.156 40.876 40.800 -0.134 0.000 1.073 21 D HN 0.407 nan 8.370 nan 0.000 0.513 22 F N 0.925 120.740 119.950 -0.225 0.000 2.234 22 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 22 F C 2.050 177.761 175.800 -0.148 0.000 1.087 22 F CA 0.646 58.372 58.000 -0.457 0.000 1.340 22 F CB -0.003 38.559 39.000 -0.731 0.000 1.031 22 F HN 0.242 nan 8.300 nan 0.000 0.500 23 D N 0.127 120.597 120.400 0.117 0.000 2.117 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 23 D C 2.186 178.548 176.300 0.104 0.000 0.987 23 D CA 1.153 55.236 54.000 0.139 0.000 0.829 23 D CB -0.287 40.566 40.800 0.089 0.000 0.961 23 D HN 0.068 nan 8.370 nan 0.000 0.460 24 K N 0.701 121.120 120.400 0.032 0.000 2.057 24 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 24 K C 1.915 178.544 176.600 0.049 0.000 1.050 24 K CA 0.481 56.774 56.287 0.010 0.000 0.935 24 K CB -0.645 31.828 32.500 -0.045 0.000 0.715 24 K HN 0.042 nan 8.250 nan 0.000 0.439 25 L N 0.588 121.841 121.223 0.049 0.000 2.079 25 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 25 L C 2.227 179.273 176.870 0.293 0.000 1.081 25 L CA 2.149 57.071 54.840 0.137 0.000 0.752 25 L CB -1.263 40.847 42.059 0.085 0.000 0.896 25 L HN 0.337 nan 8.230 nan 0.000 0.433 26 S N -0.914 115.025 115.700 0.398 0.000 2.356 26 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 26 S C 2.075 176.787 174.600 0.188 0.000 1.032 26 S CA 1.555 59.949 58.200 0.325 0.000 1.005 26 S CB -0.415 62.993 63.200 0.346 0.000 0.867 26 S HN 0.651 nan 8.310 nan 0.000 0.449 27 E N 0.250 120.537 120.200 0.146 0.000 2.085 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 27 E C 2.100 178.783 176.600 0.137 0.000 0.994 27 E CA 1.472 57.931 56.400 0.099 0.000 0.801 27 E CB -0.246 29.476 29.700 0.036 0.000 0.743 27 E HN 0.577 nan 8.360 nan 0.000 0.453 28 L N 0.477 121.796 121.223 0.160 0.000 2.083 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 28 L C 2.546 179.646 176.870 0.384 0.000 1.083 28 L CA 0.803 55.811 54.840 0.281 0.000 0.752 28 L CB -0.364 41.855 42.059 0.267 0.000 0.899 28 L HN 0.242 nan 8.230 nan 0.000 0.433 29 I N -0.376 120.359 120.570 0.274 0.000 2.163 29 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 29 I C 2.632 178.859 176.117 0.183 0.000 1.085 29 I CA 1.206 62.636 61.300 0.216 0.000 1.347 29 I CB -0.326 37.751 38.000 0.129 0.000 1.044 29 I HN 0.271 nan 8.210 nan 0.000 0.408 30 E N -0.152 120.142 120.200 0.158 0.000 2.110 30 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 30 E C 1.745 178.438 176.600 0.154 0.000 0.988 30 E CA 1.258 57.730 56.400 0.121 0.000 0.804 30 E CB -0.478 29.282 29.700 0.100 0.000 0.745 30 E HN 0.622 nan 8.360 nan 0.000 0.458 31 W N 1.855 123.135 121.300 -0.034 0.000 2.358 31 W HA -0.169 4.491 4.660 -0.001 0.000 0.303 31 W C 2.154 178.576 176.519 -0.163 0.000 1.208 31 W CA 1.541 58.821 57.345 -0.108 0.000 1.274 31 W CB -0.435 28.930 29.460 -0.158 0.000 1.138 31 W HN 0.169 nan 8.180 nan 0.000 0.515 32 H N -0.138 118.912 119.070 -0.034 0.000 2.387 32 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 32 H C 2.280 177.480 175.328 -0.214 0.000 1.090 32 H CA 2.203 58.099 56.048 -0.254 0.000 1.332 32 H CB -0.558 29.132 29.762 -0.120 0.000 1.386 32 H HN 0.237 nan 8.280 nan 0.000 0.516 33 I N 0.733 121.301 120.570 -0.004 0.000 2.252 33 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 33 I C 2.327 178.389 176.117 -0.092 0.000 1.102 33 I CA 1.200 62.473 61.300 -0.045 0.000 1.385 33 I CB -0.098 37.894 38.000 -0.015 0.000 1.064 33 I HN 0.106 nan 8.210 nan 0.000 0.414 34 K N 0.145 120.492 120.400 -0.089 0.000 2.283 34 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 34 K C 1.713 178.213 176.600 -0.166 0.000 1.048 34 K CA 1.014 57.246 56.287 -0.091 0.000 0.948 34 K CB -0.003 32.481 32.500 -0.026 0.000 0.742 34 K HN 0.165 nan 8.250 nan 0.000 0.458 35 S N 0.435 115.961 115.700 -0.291 0.000 2.605 35 S HA 0.114 4.583 4.470 -0.000 0.000 0.217 35 S C -0.121 174.306 174.600 -0.288 0.000 0.958 35 S CA -0.020 57.966 58.200 -0.356 0.000 0.919 35 S CB 0.152 62.931 63.200 -0.702 0.000 0.780 35 S HN 0.233 nan 8.310 nan 0.000 0.507 36 K N 0.236 120.467 120.400 -0.282 0.000 3.423 36 K HA -0.117 4.203 4.320 -0.000 0.000 0.306 36 K C -0.487 175.876 176.600 -0.394 0.000 1.331 36 K CA 0.508 56.538 56.287 -0.429 0.000 0.905 36 K CB -2.548 29.547 32.500 -0.673 0.000 1.332 36 K HN 0.304 nan 8.250 nan 0.000 0.473 37 T N 1.869 116.310 114.554 -0.189 0.000 2.934 37 T HA -0.025 4.325 4.350 -0.000 0.000 0.306 37 T C 1.107 175.743 174.700 -0.107 0.000 1.042 37 T CA 0.188 62.235 62.100 -0.088 0.000 1.145 37 T CB 0.523 69.384 68.868 -0.011 0.000 0.982 37 T HN 0.086 nan 8.240 nan 0.000 0.544 38 D N 1.052 121.421 120.400 -0.053 0.000 2.305 38 D HA 0.286 4.925 4.640 -0.000 0.000 0.206 38 D C 0.684 176.864 176.300 -0.200 0.000 0.974 38 D CA 0.415 54.404 54.000 -0.018 0.000 0.871 38 D CB 0.447 41.377 40.800 0.217 0.000 0.947 38 D HN 0.631 nan 8.370 nan 0.000 0.516 39 A N 0.211 122.779 122.820 -0.421 0.000 2.608 39 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 39 A C -1.615 175.673 177.584 -0.493 0.000 1.066 39 A CA -0.617 51.065 52.037 -0.592 0.000 0.676 39 A CB 1.136 19.370 19.000 -1.276 0.000 1.277 39 A HN 0.001 nan 8.150 nan 0.000 0.413 40 I N 1.178 121.523 120.570 -0.376 0.000 2.406 40 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 40 I C -1.221 174.743 176.117 -0.255 0.000 0.999 40 I CA -0.585 60.533 61.300 -0.304 0.000 1.124 40 I CB 1.768 39.643 38.000 -0.208 0.000 1.289 40 I HN 0.447 nan 8.210 nan 0.000 0.441 41 I N 7.373 127.800 120.570 -0.239 0.000 2.307 41 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 41 I C -0.115 175.943 176.117 -0.099 0.000 1.021 41 I CA -0.313 60.889 61.300 -0.162 0.000 1.224 41 I CB 1.496 39.388 38.000 -0.179 0.000 1.376 41 I HN 0.210 nan 8.210 nan 0.000 0.470 42 V N 6.422 126.312 119.914 -0.041 0.000 2.483 42 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 42 V C 0.331 176.448 176.094 0.038 0.000 1.035 42 V CA -0.276 62.028 62.300 0.006 0.000 0.896 42 V CB 1.191 33.044 31.823 0.049 0.000 0.986 42 V HN 0.970 nan 8.190 nan 0.000 0.447 43 C N 4.737 124.061 119.300 0.040 0.000 4.454 43 C HA -0.127 4.333 4.460 -0.000 0.000 0.298 43 C C 1.257 176.283 174.990 0.061 0.000 1.384 43 C CA 0.424 59.479 59.018 0.062 0.000 2.002 43 C CB -2.596 25.202 27.740 0.096 0.000 1.249 43 C HN 1.373 nan 8.230 nan 0.000 0.783 44 G N 0.283 109.101 108.800 0.030 0.000 2.516 44 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 44 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 44 G C 0.938 175.872 174.900 0.056 0.000 1.390 44 G CA 0.670 45.792 45.100 0.036 0.000 1.050 44 G HN 0.459 nan 8.290 nan 0.000 0.519 45 T N -0.018 114.586 114.554 0.084 0.000 2.746 45 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 45 T C 2.540 177.269 174.700 0.048 0.000 1.039 45 T CA 1.955 64.102 62.100 0.077 0.000 1.142 45 T CB -0.445 68.500 68.868 0.128 0.000 0.866 45 T HN 0.418 nan 8.240 nan 0.000 0.444 46 T N 1.072 115.645 114.554 0.032 0.000 2.962 46 T HA 0.034 4.384 4.350 -0.000 0.000 0.270 46 T C 2.029 176.727 174.700 -0.003 0.000 1.088 46 T CA 1.033 63.142 62.100 0.016 0.000 1.127 46 T CB -0.417 68.453 68.868 0.004 0.000 0.883 46 T HN 0.528 nan 8.240 nan 0.000 0.493 47 G N 0.526 109.323 108.800 -0.003 0.000 2.985 47 G HA2 0.128 4.087 3.960 -0.000 0.000 0.209 47 G HA3 0.128 4.087 3.960 -0.000 0.000 0.209 47 G C 0.180 175.094 174.900 0.023 0.000 1.165 47 G CA -0.240 44.846 45.100 -0.023 0.000 0.776 47 G HN 0.557 nan 8.290 nan 0.000 0.541 48 E N -1.375 118.863 120.200 0.064 0.000 2.476 48 E HA -0.286 4.063 4.350 -0.000 0.000 0.251 48 E C 1.684 178.374 176.600 0.150 0.000 1.130 48 E CA 0.032 56.513 56.400 0.135 0.000 0.736 48 E CB -1.407 28.448 29.700 0.260 0.000 1.298 48 E HN 0.505 nan 8.360 nan 0.000 0.400 49 A N -0.211 122.669 122.820 0.099 0.000 1.940 49 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 49 A C 2.236 179.864 177.584 0.073 0.000 1.176 49 A CA 2.069 54.162 52.037 0.093 0.000 0.631 49 A CB -0.394 18.657 19.000 0.085 0.000 0.814 49 A HN 0.386 nan 8.150 nan 0.000 0.446 50 T N 0.213 114.799 114.554 0.054 0.000 2.737 50 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 50 T C 1.764 176.477 174.700 0.021 0.000 1.040 50 T CA 2.047 64.167 62.100 0.033 0.000 1.142 50 T CB -0.525 68.346 68.868 0.005 0.000 0.861 50 T HN 0.803 nan 8.240 nan 0.000 0.456 51 T N -1.058 113.507 114.554 0.019 0.000 3.145 51 T HA 0.487 4.837 4.350 -0.000 0.000 0.255 51 T C 0.324 174.980 174.700 -0.074 0.000 1.039 51 T CA -0.287 61.793 62.100 -0.033 0.000 0.928 51 T CB -0.325 68.511 68.868 -0.053 0.000 1.029 51 T HN 0.178 nan 8.240 nan 0.000 0.554 52 M N 2.802 122.395 119.600 -0.012 0.000 2.423 52 M HA 0.405 4.885 4.480 -0.000 0.000 0.335 52 M C 0.682 176.970 176.300 -0.020 0.000 1.177 52 M CA -0.835 54.456 55.300 -0.016 0.000 1.038 52 M CB 1.843 34.489 32.600 0.077 0.000 1.641 52 M HN 0.258 nan 8.290 nan 0.000 0.455 53 T N -2.367 112.166 114.554 -0.034 0.000 2.813 53 T HA 0.098 4.448 4.350 -0.000 0.000 0.297 53 T C 0.901 175.581 174.700 -0.033 0.000 1.036 53 T CA -0.474 61.607 62.100 -0.033 0.000 1.044 53 T CB 0.924 69.770 68.868 -0.037 0.000 0.993 53 T HN 0.857 nan 8.240 nan 0.000 0.535 54 E N 0.455 120.625 120.200 -0.050 0.000 2.118 54 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 54 E C 1.890 178.415 176.600 -0.125 0.000 0.992 54 E CA 1.664 58.011 56.400 -0.089 0.000 0.804 54 E CB -0.440 29.200 29.700 -0.100 0.000 0.741 54 E HN 0.813 nan 8.360 nan 0.000 0.458 55 T N 0.581 115.083 114.554 -0.087 0.000 2.777 55 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 55 T C 1.503 176.191 174.700 -0.020 0.000 1.040 55 T CA 1.354 63.410 62.100 -0.074 0.000 1.141 55 T CB -0.176 68.670 68.868 -0.037 0.000 0.868 55 T HN 0.275 nan 8.240 nan 0.000 0.444 56 E N 0.864 121.071 120.200 0.011 0.000 2.077 56 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 56 E C 2.587 179.235 176.600 0.079 0.000 0.989 56 E CA 0.884 57.327 56.400 0.071 0.000 0.800 56 E CB -0.076 29.655 29.700 0.052 0.000 0.746 56 E HN 0.374 nan 8.360 nan 0.000 0.452 57 R N 0.864 121.379 120.500 0.026 0.000 2.073 57 R HA -0.118 4.221 4.340 -0.000 0.000 0.234 57 R C 2.323 178.636 176.300 0.022 0.000 1.134 57 R CA 1.314 57.435 56.100 0.036 0.000 0.952 57 R CB -0.142 30.159 30.300 0.002 0.000 0.850 57 R HN 0.051 nan 8.270 nan 0.000 0.433 58 K N 0.449 120.754 120.400 -0.158 0.000 2.057 58 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 58 K C 2.090 178.774 176.600 0.140 0.000 1.049 58 K CA 1.316 57.412 56.287 -0.317 0.000 0.931 58 K CB -0.066 31.959 32.500 -0.792 0.000 0.714 58 K HN 0.238 nan 8.250 nan 0.000 0.440 59 E N 0.203 120.485 120.200 0.136 0.000 2.106 59 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 59 E C 1.556 178.376 176.600 0.366 0.000 0.984 59 E CA 1.296 57.833 56.400 0.228 0.000 0.806 59 E CB 0.206 30.027 29.700 0.201 0.000 0.750 59 E HN 0.204 nan 8.360 nan 0.000 0.458 60 T N 0.922 115.697 114.554 0.368 0.000 2.737 60 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 60 T C 1.887 176.803 174.700 0.361 0.000 1.038 60 T CA 1.098 63.427 62.100 0.382 0.000 1.144 60 T CB -0.145 68.840 68.868 0.195 0.000 0.866 60 T HN 0.153 nan 8.240 nan 0.000 0.434 61 I N 0.917 121.681 120.570 0.323 0.000 2.163 61 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 61 I C 2.626 178.923 176.117 0.300 0.000 1.085 61 I CA 1.387 62.876 61.300 0.315 0.000 1.347 61 I CB -0.282 37.968 38.000 0.417 0.000 1.044 61 I HN 0.178 nan 8.210 nan 0.000 0.408 62 K N 0.668 121.296 120.400 0.380 0.000 2.057 62 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 62 K C 2.240 178.974 176.600 0.223 0.000 1.049 62 K CA 1.529 57.974 56.287 0.262 0.000 0.931 62 K CB -0.226 32.463 32.500 0.315 0.000 0.714 62 K HN 0.130 nan 8.250 nan 0.000 0.440 63 F N 1.031 121.062 119.950 0.136 0.000 2.095 63 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 63 F C 1.806 177.668 175.800 0.102 0.000 1.104 63 F CA 1.482 59.549 58.000 0.112 0.000 1.232 63 F CB -0.275 38.849 39.000 0.206 0.000 0.987 63 F HN -0.190 nan 8.300 nan 0.000 0.475 64 V N 0.747 120.831 119.914 0.285 0.000 2.295 64 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 64 V C 2.412 178.506 176.094 -0.001 0.000 1.049 64 V CA 2.123 64.495 62.300 0.120 0.000 1.024 64 V CB -0.662 31.248 31.823 0.146 0.000 0.648 64 V HN 0.370 nan 8.190 nan 0.000 0.447 65 I N 0.312 120.893 120.570 0.019 0.000 2.118 65 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 65 I C 2.312 178.389 176.117 -0.065 0.000 1.070 65 I CA 1.890 63.174 61.300 -0.027 0.000 1.327 65 I CB -0.513 37.472 38.000 -0.026 0.000 1.034 65 I HN 0.333 nan 8.210 nan 0.000 0.405 66 D N 0.589 120.939 120.400 -0.083 0.000 2.117 66 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 66 D C 2.208 178.400 176.300 -0.179 0.000 0.982 66 D CA 0.993 54.921 54.000 -0.119 0.000 0.828 66 D CB -0.185 40.549 40.800 -0.111 0.000 0.967 66 D HN 0.172 nan 8.370 nan 0.000 0.464 67 K N 0.599 120.826 120.400 -0.288 0.000 2.062 67 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 67 K C 2.281 178.791 176.600 -0.149 0.000 1.051 67 K CA 0.223 56.337 56.287 -0.288 0.000 0.941 67 K CB -0.750 31.466 32.500 -0.473 0.000 0.719 67 K HN 0.082 nan 8.250 nan 0.000 0.440 68 V N 1.650 121.498 119.914 -0.111 0.000 2.332 68 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 68 V C 0.718 176.773 176.094 -0.064 0.000 1.055 68 V CA 1.425 63.683 62.300 -0.070 0.000 1.038 68 V CB -0.929 30.858 31.823 -0.059 0.000 0.651 68 V HN 0.542 nan 8.190 nan 0.000 0.450 69 N N -0.059 118.599 118.700 -0.070 0.000 2.738 69 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 69 N C 0.481 175.964 175.510 -0.045 0.000 1.047 69 N CA 1.138 54.153 53.050 -0.059 0.000 0.707 69 N CB -1.218 37.234 38.487 -0.059 0.000 0.937 69 N HN 0.732 nan 8.380 nan 0.000 0.545 70 K N -2.907 117.467 120.400 -0.043 0.000 3.500 70 K HA -0.302 4.017 4.320 -0.000 0.000 0.313 70 K C 1.072 177.653 176.600 -0.030 0.000 1.338 70 K CA 1.395 57.661 56.287 -0.034 0.000 0.963 70 K CB -0.958 31.525 32.500 -0.028 0.000 1.267 70 K HN 0.492 nan 8.250 nan 0.000 0.448 71 R N 0.728 121.207 120.500 -0.035 0.000 2.115 71 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 71 R C 1.463 177.744 176.300 -0.033 0.000 1.100 71 R CA 1.594 57.675 56.100 -0.031 0.000 0.980 71 R CB -0.130 30.150 30.300 -0.033 0.000 0.875 71 R HN 0.483 nan 8.270 nan 0.000 0.445 72 I N -3.390 117.153 120.570 -0.044 0.000 3.095 72 I HA 0.518 4.688 4.170 -0.000 0.000 0.310 72 I C -2.892 173.188 176.117 -0.062 0.000 1.196 72 I CA -3.348 57.920 61.300 -0.053 0.000 0.985 72 I CB 2.306 40.258 38.000 -0.080 0.000 1.250 72 I HN -0.343 nan 8.210 nan 0.000 0.446 73 P HA 0.252 nan 4.420 nan 0.000 0.271 73 P C -0.960 176.266 177.300 -0.123 0.000 1.216 73 P CA -0.175 62.886 63.100 -0.065 0.000 0.776 73 P CB 1.025 32.717 31.700 -0.013 0.000 0.881 74 V N 4.882 124.745 119.914 -0.086 0.000 2.448 74 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 74 V C 0.202 176.258 176.094 -0.063 0.000 1.025 74 V CA -0.387 61.860 62.300 -0.088 0.000 0.859 74 V CB 1.298 33.086 31.823 -0.057 0.000 0.988 74 V HN 0.386 nan 8.190 nan 0.000 0.431 75 I N 3.774 124.296 120.570 -0.079 0.000 2.433 75 I HA 0.772 4.942 4.170 -0.000 0.000 0.292 75 I C 0.262 176.371 176.117 -0.014 0.000 1.001 75 I CA -0.475 60.801 61.300 -0.039 0.000 1.119 75 I CB 1.984 39.949 38.000 -0.059 0.000 1.289 75 I HN 0.682 nan 8.210 nan 0.000 0.438 76 A N 4.117 126.956 122.820 0.032 0.000 2.330 76 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 76 A C 0.179 177.818 177.584 0.092 0.000 1.155 76 A CA -0.632 51.449 52.037 0.075 0.000 0.803 76 A CB 1.051 20.127 19.000 0.127 0.000 1.208 76 A HN 0.831 nan 8.150 nan 0.000 0.477 77 G N 0.717 109.575 108.800 0.097 0.000 2.356 77 G HA2 0.406 4.366 3.960 -0.000 0.000 0.273 77 G HA3 0.406 4.366 3.960 -0.000 0.000 0.273 77 G C 0.695 175.688 174.900 0.155 0.000 1.213 77 G CA 0.616 45.791 45.100 0.124 0.000 0.955 77 G HN 1.256 nan 8.290 nan 0.000 0.454 78 T N -0.295 114.361 114.554 0.169 0.000 3.016 78 T HA 0.329 4.679 4.350 -0.000 0.000 0.271 78 T C 1.077 175.879 174.700 0.170 0.000 0.968 78 T CA 0.400 62.605 62.100 0.175 0.000 0.891 78 T CB 0.561 69.536 68.868 0.180 0.000 1.149 78 T HN 0.655 nan 8.240 nan 0.000 0.524 79 G N 1.469 110.388 108.800 0.198 0.000 2.448 79 G HA2 0.547 4.506 3.960 -0.000 0.000 0.285 79 G HA3 0.547 4.506 3.960 -0.000 0.000 0.285 79 G C -0.270 174.772 174.900 0.237 0.000 1.176 79 G CA 0.046 45.277 45.100 0.218 0.000 0.852 79 G HN 0.718 nan 8.290 nan 0.000 0.530 80 S N -0.608 115.216 115.700 0.207 0.000 2.840 80 S HA 0.383 4.852 4.470 -0.000 0.000 0.307 80 S C 0.605 175.167 174.600 -0.062 0.000 1.180 80 S CA -0.420 57.893 58.200 0.187 0.000 0.846 80 S CB 1.575 64.862 63.200 0.145 0.000 1.233 80 S HN 0.616 nan 8.310 nan 0.000 0.548 81 N N 0.699 119.148 118.700 -0.419 0.000 2.383 81 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 81 N C -0.247 175.090 175.510 -0.288 0.000 1.141 81 N CA -0.064 52.629 53.050 -0.595 0.000 0.851 81 N CB -0.611 37.221 38.487 -1.093 0.000 0.976 81 N HN 0.559 nan 8.380 nan 0.000 0.465 82 N N 0.247 118.873 118.700 -0.122 0.000 2.443 82 N HA 0.194 4.934 4.740 -0.000 0.000 0.269 82 N C 0.052 175.580 175.510 0.030 0.000 0.985 82 N CA -0.162 52.858 53.050 -0.049 0.000 0.921 82 N CB 1.504 39.973 38.487 -0.031 0.000 1.195 82 N HN -0.111 nan 8.380 nan 0.000 0.492 83 T N 2.186 116.777 114.554 0.062 0.000 2.708 83 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 83 T C 1.793 176.481 174.700 -0.019 0.000 1.037 83 T CA 1.747 63.881 62.100 0.056 0.000 1.146 83 T CB -0.177 68.731 68.868 0.067 0.000 0.865 83 T HN 0.668 nan 8.240 nan 0.000 0.435 84 A N 1.623 124.438 122.820 -0.008 0.000 1.908 84 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 84 A C 2.659 180.245 177.584 0.003 0.000 1.181 84 A CA 1.960 53.992 52.037 -0.008 0.000 0.627 84 A CB -1.164 17.833 19.000 -0.005 0.000 0.818 84 A HN 0.519 nan 8.150 nan 0.000 0.445 85 A N -0.723 122.104 122.820 0.012 0.000 1.933 85 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 85 A C 2.429 180.037 177.584 0.040 0.000 1.175 85 A CA 2.029 54.081 52.037 0.024 0.000 0.628 85 A CB -0.764 18.252 19.000 0.026 0.000 0.814 85 A HN 0.461 nan 8.150 nan 0.000 0.444 86 S N -0.190 115.532 115.700 0.036 0.000 2.368 86 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 86 S C 1.801 176.412 174.600 0.019 0.000 1.029 86 S CA 1.317 59.542 58.200 0.041 0.000 0.988 86 S CB -0.454 62.754 63.200 0.013 0.000 0.838 86 S HN 0.546 nan 8.310 nan 0.000 0.462 87 I N 1.748 122.308 120.570 -0.015 0.000 2.163 87 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 87 I C 2.727 178.871 176.117 0.044 0.000 1.085 87 I CA 1.247 62.545 61.300 -0.003 0.000 1.347 87 I CB -0.500 37.486 38.000 -0.023 0.000 1.044 87 I HN 0.275 nan 8.210 nan 0.000 0.408 88 A N 0.122 122.973 122.820 0.052 0.000 1.877 88 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 88 A C 2.268 179.938 177.584 0.143 0.000 1.186 88 A CA 1.960 54.046 52.037 0.082 0.000 0.620 88 A CB -0.603 18.431 19.000 0.057 0.000 0.822 88 A HN 0.387 nan 8.150 nan 0.000 0.443 89 M N 0.061 119.743 119.600 0.136 0.000 2.175 89 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 89 M C 2.142 178.608 176.300 0.276 0.000 1.063 89 M CA 2.030 57.458 55.300 0.213 0.000 1.119 89 M CB -0.469 32.222 32.600 0.153 0.000 1.377 89 M HN 0.308 nan 8.290 nan 0.000 0.415 90 S N 0.201 116.004 115.700 0.171 0.000 2.368 90 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 90 S C 1.815 176.478 174.600 0.105 0.000 1.029 90 S CA 1.434 59.714 58.200 0.133 0.000 0.988 90 S CB -0.274 62.978 63.200 0.087 0.000 0.838 90 S HN 0.507 nan 8.310 nan 0.000 0.462 91 K N 0.084 120.547 120.400 0.104 0.000 2.057 91 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 91 K C 1.841 178.484 176.600 0.072 0.000 1.049 91 K CA 1.435 57.765 56.287 0.072 0.000 0.931 91 K CB -0.236 32.306 32.500 0.070 0.000 0.714 91 K HN 0.478 nan 8.250 nan 0.000 0.440 92 W N 1.712 123.025 121.300 0.023 0.000 2.333 92 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 92 W C 2.195 178.731 176.519 0.029 0.000 1.215 92 W CA 2.203 59.564 57.345 0.026 0.000 1.278 92 W CB -0.476 29.001 29.460 0.029 0.000 1.154 92 W HN 0.069 nan 8.180 nan 0.000 0.486 93 A N 0.093 122.801 122.820 -0.187 0.000 1.933 93 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 93 A C 1.997 179.363 177.584 -0.363 0.000 1.175 93 A CA 2.011 53.779 52.037 -0.448 0.000 0.628 93 A CB -1.175 17.827 19.000 0.003 0.000 0.814 93 A HN 0.584 nan 8.150 nan 0.000 0.444 94 E N 0.557 120.646 120.200 -0.186 0.000 2.077 94 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 94 E C 2.048 178.533 176.600 -0.192 0.000 0.989 94 E CA 1.715 58.033 56.400 -0.137 0.000 0.800 94 E CB -0.182 29.480 29.700 -0.064 0.000 0.746 94 E HN 0.712 nan 8.360 nan 0.000 0.452 95 S N 0.565 116.115 115.700 -0.250 0.000 2.474 95 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 95 S C 1.784 176.222 174.600 -0.271 0.000 0.997 95 S CA 0.902 58.969 58.200 -0.221 0.000 0.949 95 S CB -0.607 62.482 63.200 -0.184 0.000 0.766 95 S HN 0.524 nan 8.310 nan 0.000 0.517 96 I N -3.158 117.162 120.570 -0.416 0.000 3.927 96 I HA 0.677 4.846 4.170 -0.000 0.000 0.332 96 I C 1.045 177.019 176.117 -0.238 0.000 1.485 96 I CA -0.028 61.064 61.300 -0.345 0.000 1.131 96 I CB 0.077 37.801 38.000 -0.460 0.000 1.092 96 I HN 0.231 nan 8.210 nan 0.000 0.410 97 G N 1.165 109.847 108.800 -0.196 0.000 2.130 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 97 G C 0.087 174.923 174.900 -0.106 0.000 0.999 97 G CA 0.056 45.081 45.100 -0.124 0.000 0.686 97 G HN 0.380 nan 8.290 nan 0.000 0.515 98 V N 0.286 120.124 119.914 -0.126 0.000 2.999 98 V HA 0.259 4.378 4.120 -0.000 0.000 0.307 98 V C 1.291 177.358 176.094 -0.045 0.000 1.084 98 V CA 1.010 63.264 62.300 -0.078 0.000 1.155 98 V CB 0.906 32.686 31.823 -0.073 0.000 0.975 98 V HN 0.347 nan 8.190 nan 0.000 0.490 99 D N 3.143 123.528 120.400 -0.025 0.000 2.346 99 D HA 0.222 4.862 4.640 -0.000 0.000 0.206 99 D C 0.444 176.756 176.300 0.020 0.000 1.001 99 D CA 1.161 55.159 54.000 -0.003 0.000 0.871 99 D CB 0.884 41.685 40.800 0.002 0.000 0.943 99 D HN 0.711 nan 8.370 nan 0.000 0.518 100 G N -0.005 108.808 108.800 0.022 0.000 2.646 100 G HA2 0.561 4.520 3.960 -0.000 0.000 0.291 100 G HA3 0.561 4.520 3.960 -0.000 0.000 0.291 100 G C -1.774 173.154 174.900 0.047 0.000 1.445 100 G CA -0.687 44.441 45.100 0.046 0.000 0.814 100 G HN -0.004 nan 8.290 nan 0.000 0.495 101 L N 0.568 121.833 121.223 0.070 0.000 2.356 101 L HA 0.547 4.886 4.340 -0.000 0.000 0.277 101 L C -0.836 176.100 176.870 0.109 0.000 0.996 101 L CA -0.940 53.954 54.840 0.090 0.000 0.822 101 L CB 2.089 44.208 42.059 0.101 0.000 1.256 101 L HN 0.408 nan 8.230 nan 0.000 0.413 102 L N 4.956 126.245 121.223 0.110 0.000 2.257 102 L HA 0.517 4.857 4.340 -0.000 0.000 0.290 102 L C -0.715 176.279 176.870 0.207 0.000 1.044 102 L CA -0.085 54.831 54.840 0.127 0.000 0.810 102 L CB 1.385 43.478 42.059 0.057 0.000 1.193 102 L HN 0.302 nan 8.230 nan 0.000 0.425 103 V N 7.284 127.371 119.914 0.288 0.000 2.325 103 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 103 V C 0.390 176.791 176.094 0.512 0.000 1.016 103 V CA -0.633 61.895 62.300 0.380 0.000 0.818 103 V CB 1.247 33.322 31.823 0.420 0.000 1.019 103 V HN 0.732 nan 8.190 nan 0.000 0.434 104 I N 4.319 125.151 120.570 0.436 0.000 2.836 104 I HA 0.195 4.364 4.170 -0.000 0.000 0.285 104 I C 1.369 177.730 176.117 0.407 0.000 1.174 104 I CA 0.266 61.808 61.300 0.403 0.000 1.405 104 I CB 1.492 39.677 38.000 0.309 0.000 1.385 104 I HN 0.877 nan 8.210 nan 0.000 0.594 105 T N 4.432 119.204 114.554 0.363 0.000 2.855 105 T HA 0.211 4.560 4.350 -0.000 0.000 0.314 105 T C -2.365 172.341 174.700 0.010 0.000 1.077 105 T CA -1.090 61.143 62.100 0.221 0.000 1.095 105 T CB 0.302 69.284 68.868 0.189 0.000 0.987 105 T HN 0.340 nan 8.240 nan 0.000 0.546 106 P HA 0.222 nan 4.420 nan 0.000 0.268 106 P C -1.086 176.144 177.300 -0.116 0.000 1.208 106 P CA 0.006 62.893 63.100 -0.356 0.000 0.777 106 P CB -0.040 31.390 31.700 -0.450 0.000 0.875 107 Y N 0.283 120.540 120.300 -0.071 0.000 2.534 107 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 107 Y C 0.716 176.649 175.900 0.055 0.000 1.031 107 Y CA -1.241 56.854 58.100 -0.008 0.000 1.022 107 Y CB 0.439 38.905 38.460 0.011 0.000 1.292 107 Y HN 0.534 nan 8.280 nan 0.000 0.459 108 Y N 2.198 122.563 120.300 0.109 0.000 2.750 108 Y HA -0.490 4.059 4.550 -0.001 0.000 0.477 108 Y C 1.585 177.471 175.900 -0.023 0.000 1.138 108 Y CA 2.855 60.987 58.100 0.053 0.000 2.829 108 Y CB -1.695 36.829 38.460 0.107 0.000 1.073 108 Y HN 0.837 nan 8.280 nan 0.000 0.590 109 N N 2.838 121.164 118.700 -0.624 0.000 2.188 109 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 109 N C 0.730 176.063 175.510 -0.295 0.000 1.018 109 N CA 1.809 54.529 53.050 -0.551 0.000 0.858 109 N CB -0.370 37.853 38.487 -0.440 0.000 0.989 109 N HN 0.844 nan 8.380 nan 0.000 0.426 110 K N -1.969 118.297 120.400 -0.223 0.000 1.550 110 K HA -0.225 4.095 4.320 -0.000 0.000 0.655 110 K C -0.183 176.324 176.600 -0.156 0.000 1.846 110 K CA 1.382 57.579 56.287 -0.150 0.000 1.076 110 K CB -1.461 30.986 32.500 -0.088 0.000 1.876 110 K HN 0.469 nan 8.250 nan 0.000 0.594 111 T N -1.471 113.019 114.554 -0.108 0.000 2.654 111 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 111 T C -1.289 173.383 174.700 -0.047 0.000 1.656 111 T CA -0.050 61.998 62.100 -0.086 0.000 0.971 111 T CB 1.146 69.953 68.868 -0.102 0.000 1.811 111 T HN 0.835 nan 8.240 nan 0.000 0.483 112 T N 0.629 115.165 114.554 -0.029 0.000 2.824 112 T HA 0.395 4.745 4.350 -0.000 0.000 0.277 112 T C 1.196 175.901 174.700 0.009 0.000 0.975 112 T CA -0.485 61.609 62.100 -0.010 0.000 0.966 112 T CB 0.717 69.580 68.868 -0.008 0.000 1.054 112 T HN 0.513 nan 8.240 nan 0.000 0.533 113 Q N 0.256 120.067 119.800 0.018 0.000 2.124 113 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 113 Q C 2.196 178.223 176.000 0.045 0.000 0.977 113 Q CA 1.633 57.458 55.803 0.035 0.000 0.850 113 Q CB -0.484 28.271 28.738 0.028 0.000 0.901 113 Q HN 0.862 nan 8.270 nan 0.000 0.429 114 K N 0.151 120.569 120.400 0.030 0.000 2.063 114 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 114 K C 2.039 178.663 176.600 0.040 0.000 1.048 114 K CA 1.521 57.827 56.287 0.032 0.000 0.928 114 K CB -0.383 32.127 32.500 0.018 0.000 0.713 114 K HN 0.250 nan 8.250 nan 0.000 0.442 115 G N 1.137 109.953 108.800 0.027 0.000 2.422 115 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 115 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 115 G C 1.491 176.424 174.900 0.056 0.000 1.140 115 G CA 0.515 45.629 45.100 0.023 0.000 0.775 115 G HN 0.213 nan 8.290 nan 0.000 0.545 116 L N 0.270 121.542 121.223 0.082 0.000 2.046 116 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 116 L C 3.008 180.052 176.870 0.290 0.000 1.077 116 L CA 0.575 55.525 54.840 0.184 0.000 0.747 116 L CB -0.427 41.758 42.059 0.211 0.000 0.896 116 L HN 0.095 nan 8.230 nan 0.000 0.432 117 V N -0.104 119.926 119.914 0.193 0.000 2.287 117 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 117 V C 2.454 178.640 176.094 0.154 0.000 1.053 117 V CA 1.879 64.284 62.300 0.176 0.000 1.027 117 V CB -0.563 31.322 31.823 0.104 0.000 0.646 117 V HN 0.428 nan 8.190 nan 0.000 0.447 118 K N -0.729 119.733 120.400 0.104 0.000 2.057 118 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 118 K C 2.204 178.838 176.600 0.057 0.000 1.049 118 K CA 1.904 58.231 56.287 0.068 0.000 0.931 118 K CB -0.357 32.169 32.500 0.044 0.000 0.714 118 K HN 0.619 nan 8.250 nan 0.000 0.440 119 H N -0.053 118.983 119.070 -0.056 0.000 2.293 119 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 119 H C 1.667 176.867 175.328 -0.213 0.000 1.082 119 H CA 1.935 57.872 56.048 -0.185 0.000 1.308 119 H CB -0.118 29.446 29.762 -0.331 0.000 1.375 119 H HN 0.080 nan 8.280 nan 0.000 0.495 120 F N 0.868 120.853 119.950 0.059 0.000 2.186 120 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 120 F C 2.420 178.202 175.800 -0.029 0.000 1.090 120 F CA 1.121 59.123 58.000 0.003 0.000 1.307 120 F CB -0.168 38.884 39.000 0.087 0.000 1.019 120 F HN 0.120 nan 8.300 nan 0.000 0.489 121 K N -0.037 120.448 120.400 0.142 0.000 2.097 121 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 121 K C 2.313 178.921 176.600 0.013 0.000 1.050 121 K CA 1.077 57.408 56.287 0.074 0.000 0.938 121 K CB -0.426 32.113 32.500 0.064 0.000 0.718 121 K HN 0.221 nan 8.250 nan 0.000 0.442 122 A N 1.062 123.857 122.820 -0.040 0.000 1.898 122 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 122 A C 2.364 179.896 177.584 -0.087 0.000 1.181 122 A CA 1.299 53.294 52.037 -0.069 0.000 0.620 122 A CB -0.577 18.367 19.000 -0.095 0.000 0.819 122 A HN 0.056 nan 8.150 nan 0.000 0.442 123 V N -0.510 119.314 119.914 -0.150 0.000 2.358 123 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 123 V C 2.793 178.880 176.094 -0.011 0.000 1.047 123 V CA 2.269 64.506 62.300 -0.105 0.000 1.035 123 V CB -0.772 30.948 31.823 -0.171 0.000 0.658 123 V HN 0.646 nan 8.190 nan 0.000 0.452 124 S N -0.214 115.502 115.700 0.027 0.000 2.368 124 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 124 S C 1.740 176.356 174.600 0.026 0.000 1.030 124 S CA 1.720 59.949 58.200 0.047 0.000 0.999 124 S CB -0.469 62.773 63.200 0.069 0.000 0.844 124 S HN 0.631 nan 8.310 nan 0.000 0.459 125 D N 1.252 121.661 120.400 0.015 0.000 2.218 125 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 125 D C 1.867 178.171 176.300 0.008 0.000 0.976 125 D CA 1.113 55.119 54.000 0.011 0.000 0.853 125 D CB -0.383 40.421 40.800 0.006 0.000 0.939 125 D HN 0.507 nan 8.370 nan 0.000 0.481 126 A N 0.099 122.921 122.820 0.004 0.000 2.169 126 A HA 0.210 4.530 4.320 -0.000 0.000 0.212 126 A C 1.073 178.665 177.584 0.012 0.000 1.153 126 A CA 0.446 52.487 52.037 0.006 0.000 0.756 126 A CB 0.035 19.036 19.000 0.001 0.000 0.813 126 A HN 0.139 nan 8.150 nan 0.000 0.471 127 V N -4.013 115.910 119.914 0.015 0.000 3.158 127 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 127 V C -0.051 176.052 176.094 0.015 0.000 1.181 127 V CA -0.040 62.270 62.300 0.016 0.000 1.054 127 V CB 1.764 33.601 31.823 0.024 0.000 1.085 127 V HN 0.519 nan 8.190 nan 0.000 0.446 128 S N -1.345 114.362 115.700 0.011 0.000 2.794 128 S HA 0.478 4.948 4.470 -0.000 0.000 0.244 128 S C -0.049 174.557 174.600 0.010 0.000 1.045 128 S CA -0.225 57.981 58.200 0.010 0.000 1.114 128 S CB -0.102 63.101 63.200 0.005 0.000 1.085 128 S HN 1.000 nan 8.310 nan 0.000 0.488 129 T N 3.720 118.284 114.554 0.017 0.000 2.893 129 T HA 0.625 4.974 4.350 -0.000 0.000 0.291 129 T C -3.067 171.655 174.700 0.035 0.000 1.028 129 T CA -1.603 60.509 62.100 0.019 0.000 0.995 129 T CB 1.831 70.707 68.868 0.012 0.000 1.051 129 T HN 0.034 nan 8.240 nan 0.000 0.470 130 P HA 0.352 nan 4.420 nan 0.000 0.271 130 P C -0.829 176.513 177.300 0.070 0.000 1.216 130 P CA -0.178 62.955 63.100 0.054 0.000 0.776 130 P CB 0.415 32.151 31.700 0.060 0.000 0.881 131 I N 3.337 123.954 120.570 0.078 0.000 2.433 131 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 131 I C 0.064 176.240 176.117 0.098 0.000 1.001 131 I CA -0.687 60.674 61.300 0.101 0.000 1.119 131 I CB 1.436 39.507 38.000 0.119 0.000 1.289 131 I HN 0.088 nan 8.210 nan 0.000 0.438 132 I N 6.894 127.535 120.570 0.119 0.000 2.328 132 I HA 0.363 4.532 4.170 -0.000 0.000 0.287 132 I C 0.029 176.223 176.117 0.129 0.000 1.012 132 I CA -0.507 60.867 61.300 0.124 0.000 1.195 132 I CB 1.005 39.085 38.000 0.133 0.000 1.350 132 I HN 0.367 nan 8.210 nan 0.000 0.464 133 I N 6.170 126.770 120.570 0.050 0.000 2.588 133 I HA -0.006 4.164 4.170 -0.000 0.000 0.283 133 I C -0.564 175.659 176.117 0.177 0.000 1.119 133 I CA 0.019 61.318 61.300 -0.002 0.000 1.419 133 I CB 0.430 38.220 38.000 -0.349 0.000 1.394 133 I HN 0.458 nan 8.210 nan 0.000 0.562 134 Y N 6.890 127.259 120.300 0.116 0.000 2.345 134 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 134 Y C -0.634 175.333 175.900 0.112 0.000 0.959 134 Y CA -1.776 56.390 58.100 0.109 0.000 1.204 134 Y CB 0.968 39.501 38.460 0.122 0.000 1.135 134 Y HN 0.509 nan 8.280 nan 0.000 0.477 135 N N 4.469 123.296 118.700 0.212 0.000 2.444 135 N HA 0.450 5.190 4.740 -0.000 0.000 0.262 135 N C -1.794 173.632 175.510 -0.140 0.000 0.974 135 N CA -0.217 52.832 53.050 -0.001 0.000 0.933 135 N CB 1.350 39.864 38.487 0.044 0.000 1.137 135 N HN 0.410 nan 8.380 nan 0.000 0.498 136 V N 7.214 126.948 119.914 -0.299 0.000 2.666 136 V HA 0.392 4.512 4.120 -0.000 0.000 0.261 136 V C -1.928 174.063 176.094 -0.172 0.000 0.892 136 V CA -1.395 60.726 62.300 -0.299 0.000 0.937 136 V CB 1.411 32.868 31.823 -0.610 0.000 1.063 136 V HN 0.630 nan 8.190 nan 0.000 0.494 137 P HA -0.035 nan 4.420 nan 0.000 0.220 137 P C 1.590 178.862 177.300 -0.046 0.000 1.148 137 P CA 1.585 64.654 63.100 -0.052 0.000 0.803 137 P CB 0.173 31.856 31.700 -0.029 0.000 0.782 138 G N -0.081 108.685 108.800 -0.056 0.000 2.471 138 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 138 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 138 G C 1.746 176.617 174.900 -0.047 0.000 1.125 138 G CA 0.265 45.338 45.100 -0.046 0.000 0.775 138 G HN 0.280 nan 8.290 nan 0.000 0.548 139 R N -0.568 119.889 120.500 -0.071 0.000 2.146 139 R HA 0.064 4.404 4.340 -0.000 0.000 0.206 139 R C 2.727 178.997 176.300 -0.050 0.000 1.049 139 R CA 1.316 57.370 56.100 -0.077 0.000 1.029 139 R CB -0.068 30.156 30.300 -0.126 0.000 0.949 139 R HN 0.426 nan 8.270 nan 0.000 0.471 140 T N -3.354 111.179 114.554 -0.035 0.000 3.051 140 T HA 0.166 4.515 4.350 -0.000 0.000 0.255 140 T C 1.513 176.259 174.700 0.077 0.000 1.085 140 T CA 0.661 62.794 62.100 0.056 0.000 1.109 140 T CB 0.716 69.617 68.868 0.055 0.000 0.921 140 T HN 0.341 nan 8.240 nan 0.000 0.488 141 G N 0.942 109.762 108.800 0.033 0.000 2.184 141 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 141 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 141 G C -0.249 174.661 174.900 0.016 0.000 0.975 141 G CA 0.356 45.474 45.100 0.030 0.000 0.642 141 G HN 0.845 nan 8.290 nan 0.000 0.536 142 L N 0.375 121.606 121.223 0.012 0.000 2.438 142 L HA 0.784 5.124 4.340 -0.000 0.000 0.270 142 L C -0.725 176.148 176.870 0.006 0.000 0.972 142 L CA -1.543 53.302 54.840 0.008 0.000 0.831 142 L CB 1.879 43.943 42.059 0.008 0.000 1.273 142 L HN 0.172 nan 8.230 nan 0.000 0.405 143 N N 4.420 123.124 118.700 0.006 0.000 2.425 143 N HA 0.391 5.131 4.740 -0.000 0.000 0.268 143 N C -0.835 174.686 175.510 0.018 0.000 0.991 143 N CA -0.359 52.695 53.050 0.006 0.000 0.931 143 N CB 1.102 39.589 38.487 0.000 0.000 1.130 143 N HN 0.729 nan 8.380 nan 0.000 0.493 144 I N 3.420 124.007 120.570 0.027 0.000 2.471 144 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 144 I C 0.556 176.679 176.117 0.010 0.000 1.079 144 I CA -0.226 61.094 61.300 0.032 0.000 1.398 144 I CB 0.428 38.453 38.000 0.042 0.000 1.403 144 I HN 0.654 nan 8.210 nan 0.000 0.530 145 T N 4.430 118.991 114.554 0.010 0.000 2.828 145 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 145 T C -1.837 172.859 174.700 -0.006 0.000 1.019 145 T CA -1.403 60.698 62.100 0.002 0.000 1.031 145 T CB 1.139 70.009 68.868 0.004 0.000 1.001 145 T HN 0.400 nan 8.240 nan 0.000 0.531 146 P HA 0.021 nan 4.420 nan 0.000 0.216 146 P C 1.783 179.076 177.300 -0.012 0.000 1.150 146 P CA 1.240 64.331 63.100 -0.014 0.000 0.837 146 P CB -0.404 31.287 31.700 -0.014 0.000 0.786 147 G N -1.114 107.682 108.800 -0.006 0.000 2.402 147 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 147 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 147 G C 1.467 176.367 174.900 0.000 0.000 1.162 147 G CA 1.295 46.394 45.100 -0.003 0.000 0.777 147 G HN 0.179 nan 8.290 nan 0.000 0.539 148 T N 1.369 115.926 114.554 0.004 0.000 2.821 148 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 148 T C 2.425 177.123 174.700 -0.004 0.000 1.046 148 T CA 0.677 62.785 62.100 0.012 0.000 1.139 148 T CB -0.174 68.711 68.868 0.028 0.000 0.871 148 T HN 0.140 nan 8.240 nan 0.000 0.454 149 L N 0.703 121.912 121.223 -0.024 0.000 2.079 149 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 149 L C 2.624 179.473 176.870 -0.035 0.000 1.081 149 L CA 1.113 55.923 54.840 -0.048 0.000 0.752 149 L CB -0.420 41.606 42.059 -0.056 0.000 0.896 149 L HN 0.153 nan 8.230 nan 0.000 0.433 150 K N 0.760 121.147 120.400 -0.022 0.000 2.097 150 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 150 K C 1.844 178.438 176.600 -0.009 0.000 1.049 150 K CA 1.486 57.764 56.287 -0.016 0.000 0.933 150 K CB -0.085 32.408 32.500 -0.012 0.000 0.717 150 K HN 0.339 nan 8.250 nan 0.000 0.442 151 E N -0.289 119.910 120.200 -0.002 0.000 2.204 151 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 151 E C 1.743 178.349 176.600 0.010 0.000 0.989 151 E CA 0.973 57.377 56.400 0.008 0.000 0.824 151 E CB 0.013 29.725 29.700 0.020 0.000 0.756 151 E HN 0.308 nan 8.360 nan 0.000 0.477 152 L N 0.372 121.595 121.223 0.000 0.000 2.463 152 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 152 L C 2.584 179.446 176.870 -0.014 0.000 1.088 152 L CA 0.140 54.979 54.840 -0.001 0.000 0.849 152 L CB -0.058 41.984 42.059 -0.028 0.000 1.012 152 L HN 0.323 nan 8.230 nan 0.000 0.468 153 C N -1.437 117.849 119.300 -0.024 0.000 2.472 153 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 153 C C 1.954 176.935 174.990 -0.015 0.000 1.447 153 C CA -0.189 58.813 59.018 -0.027 0.000 1.773 153 C CB -0.670 27.050 27.740 -0.034 0.000 1.793 153 C HN 0.394 nan 8.230 nan 0.000 0.544 154 E N 1.325 121.520 120.200 -0.007 0.000 2.489 154 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 154 E C 0.314 176.917 176.600 0.003 0.000 1.057 154 E CA 0.174 56.572 56.400 -0.003 0.000 0.866 154 E CB -0.386 29.314 29.700 -0.001 0.000 0.916 154 E HN 0.741 nan 8.360 nan 0.000 0.500 155 D N 1.696 122.101 120.400 0.008 0.000 2.414 155 D HA -0.073 4.566 4.640 -0.000 0.000 0.242 155 D C 1.322 177.630 176.300 0.015 0.000 1.129 155 D CA 0.210 54.220 54.000 0.017 0.000 0.885 155 D CB 1.303 42.120 40.800 0.029 0.000 1.198 155 D HN -0.144 nan 8.370 nan 0.000 0.437 156 K N 3.393 123.803 120.400 0.016 0.000 2.063 156 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 156 K C 1.301 177.912 176.600 0.018 0.000 1.048 156 K CA 1.175 57.471 56.287 0.014 0.000 0.928 156 K CB -0.590 31.918 32.500 0.013 0.000 0.713 156 K HN 0.536 nan 8.250 nan 0.000 0.442 157 N N 0.287 119.003 118.700 0.026 0.000 2.392 157 N HA 0.227 4.967 4.740 -0.000 0.000 0.177 157 N C 0.320 175.853 175.510 0.037 0.000 1.066 157 N CA 0.412 53.482 53.050 0.033 0.000 0.895 157 N CB 0.036 38.548 38.487 0.042 0.000 0.988 157 N HN 0.399 nan 8.380 nan 0.000 0.457 158 I N 2.333 122.921 120.570 0.030 0.000 2.329 158 I HA 0.004 4.174 4.170 -0.000 0.000 0.295 158 I C 1.369 177.488 176.117 0.004 0.000 1.109 158 I CA -0.250 61.060 61.300 0.017 0.000 1.297 158 I CB 0.839 38.838 38.000 -0.001 0.000 1.433 158 I HN -0.133 nan 8.210 nan 0.000 0.509 159 V N 3.065 122.988 119.914 0.015 0.000 3.635 159 V HA 0.634 4.754 4.120 -0.000 0.000 0.266 159 V C 0.624 176.712 176.094 -0.010 0.000 1.316 159 V CA 0.404 62.708 62.300 0.007 0.000 1.060 159 V CB 0.226 32.064 31.823 0.025 0.000 0.820 159 V HN 0.649 nan 8.190 nan 0.000 0.447 160 A N -0.818 122.009 122.820 0.011 0.000 2.601 160 A HA 0.850 5.169 4.320 -0.000 0.000 0.291 160 A C -1.298 176.305 177.584 0.031 0.000 1.075 160 A CA 0.166 52.208 52.037 0.008 0.000 0.671 160 A CB 1.908 20.984 19.000 0.127 0.000 1.277 160 A HN 0.896 nan 8.150 nan 0.000 0.417 164 A N 1.963 124.886 122.820 0.171 0.000 2.574 164 A HA 0.128 4.448 4.320 -0.000 0.000 0.283 164 A C 1.512 179.116 177.584 0.033 0.000 1.270 164 A CA 0.627 52.742 52.037 0.131 0.000 0.945 164 A CB -0.032 19.134 19.000 0.276 0.000 1.127 164 A HN 0.402 nan 8.150 nan 0.000 0.522 165 S N -0.914 114.796 115.700 0.017 0.000 2.423 165 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 165 S C 1.704 176.290 174.600 -0.023 0.000 1.014 165 S CA 1.365 59.559 58.200 -0.011 0.000 0.965 165 S CB -0.512 62.685 63.200 -0.006 0.000 0.785 165 S HN 1.909 nan 8.310 nan 0.000 0.495 166 G N 1.472 110.259 108.800 -0.020 0.000 2.162 166 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 166 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 166 G C -0.049 174.840 174.900 -0.019 0.000 0.976 166 G CA 0.236 45.319 45.100 -0.029 0.000 0.655 166 G HN 0.725 nan 8.290 nan 0.000 0.533 167 N N 0.368 119.059 118.700 -0.014 0.000 2.589 167 N HA 0.411 5.151 4.740 -0.000 0.000 0.232 167 N C 1.226 176.729 175.510 -0.012 0.000 1.015 167 N CA -0.660 52.383 53.050 -0.011 0.000 0.931 167 N CB 0.727 39.208 38.487 -0.010 0.000 1.150 167 N HN 0.058 nan 8.380 nan 0.000 0.512 168 I N 2.422 122.985 120.570 -0.012 0.000 2.394 168 I HA -0.144 4.025 4.170 -0.000 0.000 0.251 168 I C 1.826 177.934 176.117 -0.015 0.000 1.136 168 I CA 1.192 62.482 61.300 -0.015 0.000 1.425 168 I CB -0.079 37.912 38.000 -0.015 0.000 1.079 168 I HN 0.461 nan 8.210 nan 0.000 0.425 169 S N -0.151 115.542 115.700 -0.011 0.000 2.356 169 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 169 S C 1.921 176.514 174.600 -0.012 0.000 1.032 169 S CA 1.676 59.870 58.200 -0.010 0.000 1.005 169 S CB -0.386 62.809 63.200 -0.007 0.000 0.867 169 S HN 0.624 nan 8.310 nan 0.000 0.449 170 Q N 0.554 120.348 119.800 -0.011 0.000 2.084 170 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 170 Q C 1.956 177.947 176.000 -0.016 0.000 0.978 170 Q CA 1.293 57.089 55.803 -0.012 0.000 0.844 170 Q CB -0.185 28.547 28.738 -0.009 0.000 0.898 170 Q HN 0.369 nan 8.270 nan 0.000 0.426 171 I N 1.143 121.703 120.570 -0.018 0.000 2.113 171 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 171 I C 2.464 178.563 176.117 -0.029 0.000 1.064 171 I CA 1.728 63.013 61.300 -0.026 0.000 1.320 171 I CB -1.789 36.193 38.000 -0.031 0.000 1.028 171 I HN 0.371 nan 8.210 nan 0.000 0.406 172 A N 0.086 122.891 122.820 -0.025 0.000 1.883 172 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 172 A C 2.269 179.840 177.584 -0.022 0.000 1.186 172 A CA 1.786 53.809 52.037 -0.023 0.000 0.624 172 A CB -0.752 18.237 19.000 -0.018 0.000 0.822 172 A HN 0.555 nan 8.150 nan 0.000 0.444 173 Q N -0.597 119.191 119.800 -0.019 0.000 2.084 173 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 173 Q C 2.032 178.019 176.000 -0.022 0.000 0.978 173 Q CA 1.524 57.316 55.803 -0.017 0.000 0.844 173 Q CB -0.346 28.384 28.738 -0.014 0.000 0.898 173 Q HN 0.760 nan 8.270 nan 0.000 0.426 174 I N 0.666 121.221 120.570 -0.026 0.000 2.163 174 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 174 I C 2.377 178.472 176.117 -0.037 0.000 1.085 174 I CA 1.073 62.354 61.300 -0.032 0.000 1.347 174 I CB -0.233 37.746 38.000 -0.036 0.000 1.044 174 I HN 0.080 nan 8.210 nan 0.000 0.408 175 K N 1.619 121.995 120.400 -0.040 0.000 2.057 175 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 175 K C 2.031 178.610 176.600 -0.034 0.000 1.049 175 K CA 1.793 58.054 56.287 -0.043 0.000 0.931 175 K CB -0.516 31.956 32.500 -0.045 0.000 0.714 175 K HN 0.288 nan 8.250 nan 0.000 0.440 176 A N 0.447 123.251 122.820 -0.027 0.000 1.902 176 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 176 A C 2.249 179.821 177.584 -0.021 0.000 1.181 176 A CA 1.668 53.692 52.037 -0.021 0.000 0.623 176 A CB -0.582 18.408 19.000 -0.017 0.000 0.818 176 A HN 0.318 nan 8.150 nan 0.000 0.443 177 L N -1.497 119.713 121.223 -0.022 0.000 2.127 177 L HA -0.118 4.221 4.340 -0.000 0.000 0.203 177 L C 2.353 179.209 176.870 -0.023 0.000 1.080 177 L CA 0.981 55.809 54.840 -0.020 0.000 0.768 177 L CB -0.292 41.756 42.059 -0.018 0.000 0.924 177 L HN 0.486 nan 8.230 nan 0.000 0.444 178 C N -0.960 118.322 119.300 -0.030 0.000 2.611 178 C HA 0.396 4.855 4.460 -0.000 0.000 0.282 178 C C 1.747 176.715 174.990 -0.036 0.000 1.321 178 C CA -0.041 58.957 59.018 -0.033 0.000 1.747 178 C CB -0.489 27.227 27.740 -0.041 0.000 2.124 178 C HN 0.736 nan 8.230 nan 0.000 0.531 179 G N 2.667 111.444 108.800 -0.039 0.000 2.582 179 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.288 179 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.288 179 G C 0.438 175.308 174.900 -0.051 0.000 1.247 179 G CA 0.949 46.025 45.100 -0.041 0.000 0.972 179 G HN 0.538 nan 8.290 nan 0.000 0.557 180 D N 0.482 120.854 120.400 -0.047 0.000 2.363 180 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 180 D C 1.728 177.997 176.300 -0.052 0.000 1.020 180 D CA 1.049 55.016 54.000 -0.055 0.000 0.892 180 D CB 0.000 40.773 40.800 -0.046 0.000 0.900 180 D HN 0.402 nan 8.370 nan 0.000 0.531 181 K N -0.304 120.070 120.400 -0.044 0.000 2.432 181 K HA 0.087 4.406 4.320 -0.000 0.000 0.196 181 K C 0.220 176.792 176.600 -0.047 0.000 1.038 181 K CA 0.056 56.320 56.287 -0.038 0.000 0.986 181 K CB 0.424 32.907 32.500 -0.029 0.000 0.782 181 K HN 0.230 nan 8.250 nan 0.000 0.485 182 L N 1.971 123.155 121.223 -0.064 0.000 2.518 182 L HA 0.222 4.562 4.340 -0.000 0.000 0.262 182 L C -1.436 175.363 176.870 -0.119 0.000 0.982 182 L CA -0.452 54.341 54.840 -0.078 0.000 0.873 182 L CB 1.351 43.369 42.059 -0.068 0.000 1.198 182 L HN -0.132 nan 8.230 nan 0.000 0.427 183 D N 4.568 124.873 120.400 -0.160 0.000 2.399 183 D HA 0.295 4.935 4.640 -0.000 0.000 0.241 183 D C -0.043 176.055 176.300 -0.337 0.000 1.133 183 D CA 0.686 54.515 54.000 -0.284 0.000 0.890 183 D CB 1.432 41.992 40.800 -0.399 0.000 1.201 183 D HN 0.365 nan 8.370 nan 0.000 0.432 184 I N 2.154 122.491 120.570 -0.388 0.000 2.362 184 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 184 I C -0.724 175.127 176.117 -0.443 0.000 0.994 184 I CA -0.835 60.284 61.300 -0.301 0.000 1.158 184 I CB 0.800 38.702 38.000 -0.164 0.000 1.315 184 I HN 0.135 nan 8.210 nan 0.000 0.451 185 Y N 3.917 124.165 120.300 -0.087 0.000 2.330 185 Y HA 0.283 4.833 4.550 -0.000 0.000 0.336 185 Y C 0.858 176.732 175.900 -0.043 0.000 1.036 185 Y CA -0.468 57.583 58.100 -0.081 0.000 1.125 185 Y CB 1.719 40.136 38.460 -0.070 0.000 1.194 185 Y HN 0.479 nan 8.280 nan 0.000 0.469 186 S N 1.529 117.293 115.700 0.107 0.000 2.549 186 S HA 0.217 4.687 4.470 -0.000 0.000 0.286 186 S C 1.108 175.756 174.600 0.079 0.000 1.314 186 S CA 0.143 58.382 58.200 0.065 0.000 1.062 186 S CB 0.184 63.402 63.200 0.031 0.000 0.865 186 S HN 1.001 nan 8.310 nan 0.000 0.498 187 G N 3.586 112.427 108.800 0.069 0.000 3.337 187 G HA2 0.235 4.195 3.960 -0.000 0.000 0.246 187 G HA3 0.235 4.195 3.960 -0.000 0.000 0.246 187 G C -0.268 174.661 174.900 0.047 0.000 1.131 187 G CA -0.485 44.651 45.100 0.060 0.000 0.773 187 G HN 0.704 nan 8.290 nan 0.000 0.544 188 N N 0.093 118.808 118.700 0.025 0.000 2.410 188 N HA 0.217 4.957 4.740 -0.000 0.000 0.287 188 N C -0.305 175.221 175.510 0.026 0.000 1.044 188 N CA -0.686 52.364 53.050 -0.002 0.000 0.881 188 N CB 2.302 40.761 38.487 -0.047 0.000 1.405 188 N HN -0.196 nan 8.380 nan 0.000 0.490 189 D N 0.607 121.041 120.400 0.056 0.000 2.264 189 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 189 D C 0.924 177.267 176.300 0.072 0.000 0.966 189 D CA 1.184 55.225 54.000 0.068 0.000 0.864 189 D CB 0.115 40.964 40.800 0.082 0.000 0.933 189 D HN 0.671 nan 8.370 nan 0.000 0.499 190 D N 0.038 120.502 120.400 0.106 0.000 2.349 190 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 190 D C 0.917 177.247 176.300 0.050 0.000 1.029 190 D CA 0.341 54.402 54.000 0.101 0.000 0.879 190 D CB -0.189 40.722 40.800 0.185 0.000 0.906 190 D HN 0.221 nan 8.370 nan 0.000 0.528 191 Q N -0.321 119.494 119.800 0.024 0.000 2.112 191 Q HA 0.326 4.665 4.340 -0.000 0.000 0.222 191 Q C 1.646 177.628 176.000 -0.030 0.000 0.798 191 Q CA -0.252 55.548 55.803 -0.005 0.000 1.060 191 Q CB 0.883 29.616 28.738 -0.009 0.000 1.184 191 Q HN 0.213 nan 8.270 nan 0.000 0.475 192 I N 0.591 121.146 120.570 -0.024 0.000 2.142 192 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 192 I C 1.960 177.998 176.117 -0.133 0.000 1.078 192 I CA 1.159 62.428 61.300 -0.052 0.000 1.343 192 I CB -0.160 37.828 38.000 -0.019 0.000 1.046 192 I HN 0.287 nan 8.210 nan 0.000 0.405 193 I N 1.252 121.741 120.570 -0.135 0.000 2.118 193 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 193 I C -0.081 175.849 176.117 -0.311 0.000 1.070 193 I CA 2.100 63.249 61.300 -0.252 0.000 1.327 193 I CB -2.817 35.120 38.000 -0.104 0.000 1.034 193 I HN 0.204 nan 8.210 nan 0.000 0.405 194 P HA -0.110 nan 4.420 nan 0.000 0.218 194 P C 2.114 179.327 177.300 -0.145 0.000 1.149 194 P CA 1.503 64.526 63.100 -0.129 0.000 0.817 194 P CB 0.026 31.689 31.700 -0.062 0.000 0.785 195 I N -0.655 119.829 120.570 -0.142 0.000 2.286 195 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 195 I C 2.600 178.613 176.117 -0.173 0.000 1.104 195 I CA 0.965 62.191 61.300 -0.124 0.000 1.397 195 I CB -0.610 37.341 38.000 -0.081 0.000 1.072 195 I HN -0.175 nan 8.210 nan 0.000 0.417 196 L N 0.701 121.762 121.223 -0.271 0.000 2.083 196 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 196 L C 2.823 179.491 176.870 -0.337 0.000 1.083 196 L CA 1.297 55.936 54.840 -0.336 0.000 0.752 196 L CB -0.790 40.963 42.059 -0.509 0.000 0.899 196 L HN 0.248 nan 8.230 nan 0.000 0.433 197 A N -0.095 122.466 122.820 -0.432 0.000 2.015 197 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 197 A C 2.090 179.663 177.584 -0.018 0.000 1.163 197 A CA 1.123 53.083 52.037 -0.129 0.000 0.646 197 A CB -0.495 18.449 19.000 -0.093 0.000 0.806 197 A HN 0.408 nan 8.150 nan 0.000 0.448 198 L N -1.225 119.959 121.223 -0.064 0.000 2.612 198 L HA 0.208 4.547 4.340 -0.000 0.000 0.230 198 L C 1.510 178.355 176.870 -0.042 0.000 1.140 198 L CA 0.552 55.367 54.840 -0.041 0.000 0.896 198 L CB -0.024 42.005 42.059 -0.049 0.000 1.065 198 L HN 0.580 nan 8.230 nan 0.000 0.447 199 G N -0.590 108.185 108.800 -0.041 0.000 2.148 199 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.203 199 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.203 199 G C 0.570 175.415 174.900 -0.091 0.000 0.993 199 G CA -0.324 44.748 45.100 -0.046 0.000 0.661 199 G HN 0.485 nan 8.290 nan 0.000 0.518 200 G N -0.091 108.640 108.800 -0.116 0.000 2.664 200 G HA2 0.541 4.501 3.960 -0.000 0.000 0.242 200 G HA3 0.541 4.501 3.960 -0.000 0.000 0.242 200 G C 1.147 175.946 174.900 -0.168 0.000 1.225 200 G CA 0.086 45.087 45.100 -0.165 0.000 0.849 200 G HN 1.319 nan 8.290 nan 0.000 0.581 201 I N -1.882 118.530 120.570 -0.263 0.000 4.154 201 I HA 0.605 4.775 4.170 -0.000 0.000 0.334 201 I C 0.696 176.729 176.117 -0.140 0.000 1.371 201 I CA 0.106 61.269 61.300 -0.228 0.000 1.110 201 I CB 0.377 38.190 38.000 -0.311 0.000 1.085 201 I HN 0.796 nan 8.210 nan 0.000 0.398 202 G N 0.588 109.353 108.800 -0.060 0.000 2.336 202 G HA2 0.411 4.371 3.960 -0.000 0.000 0.286 202 G HA3 0.411 4.371 3.960 -0.000 0.000 0.286 202 G C -1.944 173.094 174.900 0.230 0.000 1.269 202 G CA 0.084 45.271 45.100 0.144 0.000 0.873 202 G HN 0.136 nan 8.290 nan 0.000 0.494 203 V N -0.120 119.964 119.914 0.284 0.000 2.888 203 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 203 V C -1.158 175.043 176.094 0.178 0.000 1.114 203 V CA -0.929 61.486 62.300 0.193 0.000 0.940 203 V CB 1.802 33.689 31.823 0.107 0.000 1.021 203 V HN 0.740 nan 8.190 nan 0.000 0.426 204 I N 5.258 125.871 120.570 0.071 0.000 2.330 204 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 204 I C 0.056 176.147 176.117 -0.043 0.000 1.025 204 I CA 0.049 61.327 61.300 -0.036 0.000 1.197 204 I CB 1.565 39.481 38.000 -0.140 0.000 1.358 204 I HN 0.603 nan 8.210 nan 0.000 0.467 205 S N 4.420 120.098 115.700 -0.035 0.000 2.472 205 S HA 0.427 4.896 4.470 -0.000 0.000 0.303 205 S C 0.799 175.395 174.600 -0.007 0.000 1.099 205 S CA -0.664 57.534 58.200 -0.004 0.000 1.077 205 S CB 1.796 65.007 63.200 0.017 0.000 1.031 205 S HN 0.359 nan 8.310 nan 0.000 0.487 206 V N 5.404 125.331 119.914 0.022 0.000 2.346 206 V HA -0.029 4.090 4.120 -0.000 0.000 0.244 206 V C 2.304 178.430 176.094 0.053 0.000 1.037 206 V CA 1.309 63.632 62.300 0.039 0.000 1.029 206 V CB -0.708 31.153 31.823 0.064 0.000 0.663 206 V HN 0.828 nan 8.190 nan 0.000 0.454 207 L N 1.330 122.584 121.223 0.051 0.000 2.129 207 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 207 L C 2.361 179.266 176.870 0.058 0.000 1.087 207 L CA 2.248 57.112 54.840 0.040 0.000 0.757 207 L CB -0.822 41.249 42.059 0.020 0.000 0.896 207 L HN 0.250 nan 8.230 nan 0.000 0.434 208 A N -0.879 121.977 122.820 0.061 0.000 2.125 208 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 208 A C 2.011 179.706 177.584 0.184 0.000 1.156 208 A CA 1.487 53.574 52.037 0.084 0.000 0.671 208 A CB -0.801 18.227 19.000 0.047 0.000 0.794 208 A HN 0.650 nan 8.150 nan 0.000 0.459 209 N N -0.017 118.796 118.700 0.187 0.000 2.364 209 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 209 N C 1.617 177.352 175.510 0.376 0.000 1.022 209 N CA 1.953 55.188 53.050 0.307 0.000 0.883 209 N CB 0.058 38.657 38.487 0.187 0.000 0.965 209 N HN 0.613 nan 8.380 nan 0.000 0.438 210 V N -1.348 118.721 119.914 0.257 0.000 3.307 210 V HA 0.264 4.383 4.120 -0.000 0.000 0.244 210 V C 1.098 177.361 176.094 0.280 0.000 1.196 210 V CA 0.173 62.640 62.300 0.278 0.000 1.132 210 V CB -0.091 31.818 31.823 0.143 0.000 0.875 210 V HN 0.171 nan 8.190 nan 0.000 0.468 211 I N -2.297 118.366 120.570 0.156 0.000 2.956 211 I HA 0.529 4.699 4.170 -0.000 0.000 0.311 211 I C -1.734 174.401 176.117 0.029 0.000 1.436 211 I CA -1.837 59.534 61.300 0.118 0.000 0.872 211 I CB 1.369 39.450 38.000 0.134 0.000 2.099 211 I HN -0.070 nan 8.210 nan 0.000 0.624 212 P HA -0.205 nan 4.420 nan 0.000 0.215 212 P C 1.314 178.579 177.300 -0.057 0.000 1.153 212 P CA 1.512 64.539 63.100 -0.122 0.000 0.853 212 P CB 0.471 31.930 31.700 -0.403 0.000 0.788 213 E N -0.304 119.844 120.200 -0.086 0.000 2.106 213 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 213 E C 1.598 178.255 176.600 0.095 0.000 0.984 213 E CA 0.970 57.373 56.400 0.006 0.000 0.806 213 E CB -0.231 29.456 29.700 -0.022 0.000 0.750 213 E HN 0.077 nan 8.360 nan 0.000 0.458 214 D N -0.187 120.268 120.400 0.091 0.000 2.117 214 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 214 D C 2.012 178.369 176.300 0.095 0.000 0.987 214 D CA 0.981 55.049 54.000 0.114 0.000 0.829 214 D CB -0.108 40.792 40.800 0.168 0.000 0.961 214 D HN 0.116 nan 8.370 nan 0.000 0.460 215 V N 0.654 120.619 119.914 0.085 0.000 2.307 215 V HA -0.254 3.865 4.120 -0.000 0.000 0.245 215 V C 2.345 178.490 176.094 0.085 0.000 1.045 215 V CA 1.854 64.199 62.300 0.075 0.000 1.024 215 V CB -0.743 31.119 31.823 0.065 0.000 0.651 215 V HN 0.248 nan 8.190 nan 0.000 0.449 216 H N 1.313 120.401 119.070 0.030 0.000 2.319 216 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 216 H C 2.213 177.569 175.328 0.048 0.000 1.092 216 H CA 2.311 58.381 56.048 0.038 0.000 1.302 216 H CB -0.170 29.598 29.762 0.011 0.000 1.373 216 H HN 0.352 nan 8.280 nan 0.000 0.497 217 N N 0.155 118.825 118.700 -0.049 0.000 2.120 217 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 217 N C 2.161 177.633 175.510 -0.064 0.000 1.024 217 N CA 1.334 54.337 53.050 -0.079 0.000 0.852 217 N CB -0.448 38.068 38.487 0.047 0.000 1.003 217 N HN 0.491 nan 8.380 nan 0.000 0.424 218 M N 0.369 119.966 119.600 -0.005 0.000 2.080 218 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 218 M C 1.842 178.158 176.300 0.026 0.000 1.068 218 M CA 1.606 56.923 55.300 0.028 0.000 1.109 218 M CB -0.170 32.457 32.600 0.045 0.000 1.342 218 M HN 0.180 nan 8.290 nan 0.000 0.405 219 C N 0.232 119.522 119.300 -0.017 0.000 2.432 219 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 219 C C 2.555 177.534 174.990 -0.018 0.000 1.249 219 C CA 1.431 60.450 59.018 0.001 0.000 1.725 219 C CB -1.227 26.514 27.740 0.002 0.000 2.028 219 C HN 0.665 nan 8.230 nan 0.000 0.477 220 E N 0.647 120.750 120.200 -0.163 0.000 2.077 220 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 220 E C 2.020 178.587 176.600 -0.057 0.000 0.989 220 E CA 1.069 57.379 56.400 -0.150 0.000 0.800 220 E CB -0.174 29.337 29.700 -0.316 0.000 0.746 220 E HN 0.595 nan 8.360 nan 0.000 0.452 221 L N -0.220 120.980 121.223 -0.039 0.000 1.989 221 L HA -0.206 4.133 4.340 -0.000 0.000 0.211 221 L C 2.502 179.363 176.870 -0.016 0.000 1.071 221 L CA 1.688 56.519 54.840 -0.016 0.000 0.749 221 L CB -0.606 41.455 42.059 0.003 0.000 0.890 221 L HN 0.281 nan 8.230 nan 0.000 0.431 222 Y N 0.346 120.625 120.300 -0.036 0.000 2.181 222 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 222 Y C 2.360 178.243 175.900 -0.029 0.000 1.146 222 Y CA 1.477 59.562 58.100 -0.026 0.000 1.164 222 Y CB -0.044 38.403 38.460 -0.022 0.000 0.982 222 Y HN 0.009 nan 8.280 nan 0.000 0.515 223 L N 0.222 121.521 121.223 0.127 0.000 2.275 223 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 223 L C 1.195 178.052 176.870 -0.021 0.000 1.119 223 L CA 0.927 55.811 54.840 0.073 0.000 0.790 223 L CB -0.380 41.716 42.059 0.063 0.000 0.919 223 L HN 0.303 nan 8.230 nan 0.000 0.443 224 N N -0.099 118.570 118.700 -0.052 0.000 2.268 224 N HA 0.081 4.821 4.740 -0.000 0.000 0.204 224 N C 1.223 176.671 175.510 -0.102 0.000 1.124 224 N CA 0.870 53.884 53.050 -0.061 0.000 0.838 224 N CB 1.131 39.596 38.487 -0.037 0.000 0.994 224 N HN 0.376 nan 8.380 nan 0.000 0.489 225 G N 1.392 110.082 108.800 -0.184 0.000 2.176 225 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 225 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 225 G C 0.232 175.002 174.900 -0.217 0.000 0.979 225 G CA -0.162 44.800 45.100 -0.229 0.000 0.641 225 G HN 0.307 nan 8.290 nan 0.000 0.530 226 K N 1.381 121.674 120.400 -0.179 0.000 2.751 226 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 226 K C 1.976 178.497 176.600 -0.132 0.000 1.277 226 K CA 0.225 56.440 56.287 -0.120 0.000 1.226 226 K CB 0.620 33.081 32.500 -0.065 0.000 1.658 226 K HN 0.532 nan 8.250 nan 0.000 0.303 227 V N -1.657 118.129 119.914 -0.213 0.000 2.453 227 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 227 V C 1.501 177.595 176.094 -0.001 0.000 1.048 227 V CA 1.242 63.410 62.300 -0.220 0.000 1.049 227 V CB -0.257 31.331 31.823 -0.392 0.000 0.672 227 V HN 0.447 nan 8.190 nan 0.000 0.457 228 N N 0.957 119.649 118.700 -0.014 0.000 2.188 228 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 228 N C 1.883 177.411 175.510 0.029 0.000 1.018 228 N CA 1.926 54.988 53.050 0.019 0.000 0.858 228 N CB -0.277 38.213 38.487 0.005 0.000 0.989 228 N HN 0.690 nan 8.380 nan 0.000 0.426 229 E N 1.001 121.210 120.200 0.015 0.000 2.072 229 E HA -0.059 4.290 4.350 -0.000 0.000 0.191 229 E C 1.996 178.623 176.600 0.046 0.000 0.985 229 E CA 0.948 57.362 56.400 0.023 0.000 0.801 229 E CB -0.061 29.644 29.700 0.009 0.000 0.750 229 E HN 0.327 nan 8.360 nan 0.000 0.452 230 A N 1.443 124.302 122.820 0.065 0.000 1.877 230 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 230 A C 2.197 179.846 177.584 0.108 0.000 1.186 230 A CA 1.179 53.281 52.037 0.107 0.000 0.620 230 A CB -0.611 18.510 19.000 0.202 0.000 0.822 230 A HN 0.243 nan 8.150 nan 0.000 0.443 231 L N 0.046 121.339 121.223 0.117 0.000 2.079 231 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 231 L C 2.259 179.172 176.870 0.071 0.000 1.081 231 L CA 2.676 57.572 54.840 0.094 0.000 0.752 231 L CB -0.553 41.562 42.059 0.093 0.000 0.896 231 L HN 0.479 nan 8.230 nan 0.000 0.433 232 K N -0.358 120.080 120.400 0.064 0.000 2.097 232 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 232 K C 2.047 178.691 176.600 0.073 0.000 1.049 232 K CA 1.954 58.276 56.287 0.058 0.000 0.933 232 K CB -0.235 32.293 32.500 0.046 0.000 0.717 232 K HN 0.469 nan 8.250 nan 0.000 0.442 233 I N 0.753 121.371 120.570 0.079 0.000 2.202 233 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 233 I C 2.681 178.857 176.117 0.098 0.000 1.091 233 I CA 1.194 62.555 61.300 0.103 0.000 1.368 233 I CB -0.354 37.703 38.000 0.096 0.000 1.058 233 I HN 0.301 nan 8.210 nan 0.000 0.410 234 Q N 1.505 121.349 119.800 0.073 0.000 2.077 234 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 234 Q C 2.146 178.180 176.000 0.057 0.000 0.989 234 Q CA 1.992 57.828 55.803 0.056 0.000 0.853 234 Q CB -0.294 28.471 28.738 0.044 0.000 0.907 234 Q HN 0.496 nan 8.270 nan 0.000 0.418 235 L N 0.008 121.268 121.223 0.062 0.000 2.109 235 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 235 L C 1.803 178.719 176.870 0.075 0.000 1.086 235 L CA 0.980 55.855 54.840 0.058 0.000 0.760 235 L CB -0.422 41.668 42.059 0.051 0.000 0.910 235 L HN 0.233 nan 8.230 nan 0.000 0.437 236 D N -0.281 120.183 120.400 0.107 0.000 2.219 236 D HA -0.120 4.519 4.640 -0.000 0.000 0.205 236 D C 2.211 178.661 176.300 0.250 0.000 0.970 236 D CA 1.519 55.617 54.000 0.164 0.000 0.851 236 D CB 0.070 40.975 40.800 0.176 0.000 0.943 236 D HN 0.315 nan 8.370 nan 0.000 0.488 237 S N -0.580 115.214 115.700 0.157 0.000 2.556 237 S HA 0.067 4.537 4.470 -0.000 0.000 0.216 237 S C 1.701 176.253 174.600 -0.080 0.000 0.970 237 S CA -0.314 57.847 58.200 -0.066 0.000 0.912 237 S CB 0.074 63.169 63.200 -0.176 0.000 0.790 237 S HN 0.059 nan 8.310 nan 0.000 0.504 238 L N 2.053 123.272 121.223 -0.006 0.000 2.056 238 L HA 0.200 4.539 4.340 -0.000 0.000 0.207 238 L C 2.659 179.501 176.870 -0.045 0.000 1.078 238 L CA 1.766 56.600 54.840 -0.011 0.000 0.749 238 L CB -0.988 41.082 42.059 0.018 0.000 0.901 238 L HN 0.381 nan 8.230 nan 0.000 0.433 239 A N -0.805 121.993 122.820 -0.036 0.000 1.902 239 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 239 A C 2.206 179.729 177.584 -0.102 0.000 1.181 239 A CA 1.863 53.866 52.037 -0.058 0.000 0.623 239 A CB -0.960 18.029 19.000 -0.018 0.000 0.818 239 A HN 0.459 nan 8.150 nan 0.000 0.443 240 L N -0.201 120.955 121.223 -0.112 0.000 2.017 240 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 240 L C 2.397 179.170 176.870 -0.162 0.000 1.073 240 L CA 2.878 57.628 54.840 -0.150 0.000 0.745 240 L CB -1.220 40.688 42.059 -0.252 0.000 0.894 240 L HN 0.353 nan 8.230 nan 0.000 0.432 241 T N 0.009 114.474 114.554 -0.148 0.000 2.684 241 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 241 T C 1.722 176.281 174.700 -0.235 0.000 1.036 241 T CA 2.080 64.124 62.100 -0.094 0.000 1.148 241 T CB -0.494 68.368 68.868 -0.009 0.000 0.863 241 T HN 0.436 nan 8.240 nan 0.000 0.436 242 N N 0.926 119.409 118.700 -0.361 0.000 2.166 242 N HA 0.024 4.763 4.740 -0.000 0.000 0.186 242 N C 2.001 177.046 175.510 -0.776 0.000 1.019 242 N CA 1.061 53.617 53.050 -0.823 0.000 0.856 242 N CB -0.277 37.953 38.487 -0.428 0.000 0.993 242 N HN 0.396 nan 8.380 nan 0.000 0.426 243 A N 0.441 123.034 122.820 -0.380 0.000 1.972 243 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 243 A C 1.843 179.307 177.584 -0.200 0.000 1.169 243 A CA 0.882 52.774 52.037 -0.242 0.000 0.635 243 A CB -0.588 18.330 19.000 -0.138 0.000 0.810 243 A HN 0.251 nan 8.150 nan 0.000 0.446 244 L N -0.931 120.182 121.223 -0.183 0.000 2.622 244 L HA -0.018 4.321 4.340 -0.000 0.000 0.233 244 L C 1.051 177.960 176.870 0.064 0.000 1.156 244 L CA 0.509 55.323 54.840 -0.044 0.000 0.866 244 L CB -0.364 41.703 42.059 0.014 0.000 0.980 244 L HN 0.730 nan 8.230 nan 0.000 0.448 245 F N -4.398 115.553 119.950 0.001 0.000 2.815 245 F HA 0.337 4.863 4.527 -0.000 0.000 0.335 245 F C 1.237 177.040 175.800 0.005 0.000 1.179 245 F CA -0.495 57.509 58.000 0.006 0.000 1.204 245 F CB -0.653 38.352 39.000 0.009 0.000 1.050 245 F HN -0.198 nan 8.300 nan 0.000 0.510 246 I N 0.765 121.314 120.570 -0.035 0.000 2.493 246 I HA -0.014 4.155 4.170 -0.000 0.000 0.254 246 I C 0.500 176.643 176.117 0.044 0.000 1.160 246 I CA 1.309 62.597 61.300 -0.019 0.000 1.445 246 I CB 0.170 38.130 38.000 -0.066 0.000 1.086 246 I HN 0.279 nan 8.210 nan 0.000 0.433 247 E N -0.436 119.798 120.200 0.057 0.000 2.378 247 E HA 0.257 4.607 4.350 -0.000 0.000 0.265 247 E C -0.522 176.126 176.600 0.080 0.000 0.932 247 E CA -0.818 55.617 56.400 0.059 0.000 0.795 247 E CB 1.418 31.138 29.700 0.034 0.000 1.296 247 E HN -0.084 nan 8.360 nan 0.000 0.438 248 T N 2.088 116.679 114.554 0.061 0.000 2.800 248 T HA -0.085 4.265 4.350 -0.000 0.000 0.283 248 T C 0.216 174.953 174.700 0.061 0.000 0.999 248 T CA 0.386 62.520 62.100 0.056 0.000 1.176 248 T CB -0.363 68.524 68.868 0.031 0.000 0.973 248 T HN 0.379 nan 8.240 nan 0.000 0.519 249 N N 4.518 123.263 118.700 0.076 0.000 2.492 249 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 249 N C -1.579 173.960 175.510 0.050 0.000 1.202 249 N CA -1.704 51.389 53.050 0.071 0.000 0.926 249 N CB 0.687 39.224 38.487 0.083 0.000 1.078 249 N HN 0.255 nan 8.380 nan 0.000 0.454 250 P HA 0.180 nan 4.420 nan 0.000 0.254 250 P C 0.764 178.087 177.300 0.037 0.000 1.620 250 P CA 0.028 63.153 63.100 0.041 0.000 1.050 250 P CB 0.027 31.744 31.700 0.027 0.000 1.539 251 I N 1.252 121.845 120.570 0.039 0.000 2.127 251 I HA -0.169 4.000 4.170 -0.000 0.000 0.241 251 I C -0.573 175.560 176.117 0.027 0.000 1.075 251 I CA 1.843 63.163 61.300 0.032 0.000 1.334 251 I CB -1.861 36.157 38.000 0.030 0.000 1.040 251 I HN 0.071 nan 8.210 nan 0.000 0.405 252 P HA -0.118 nan 4.420 nan 0.000 0.216 252 P C 1.997 179.309 177.300 0.019 0.000 1.153 252 P CA 1.003 64.115 63.100 0.019 0.000 0.844 252 P CB 0.055 31.765 31.700 0.017 0.000 0.787 253 V N 0.114 120.045 119.914 0.029 0.000 2.358 253 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 253 V C 2.124 178.229 176.094 0.018 0.000 1.047 253 V CA 1.941 64.258 62.300 0.029 0.000 1.035 253 V CB -0.783 31.065 31.823 0.042 0.000 0.658 253 V HN 0.031 nan 8.190 nan 0.000 0.452 254 K N -0.745 119.662 120.400 0.011 0.000 2.057 254 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 254 K C 2.094 178.692 176.600 -0.002 0.000 1.050 254 K CA 1.889 58.175 56.287 -0.002 0.000 0.935 254 K CB -0.433 32.064 32.500 -0.006 0.000 0.715 254 K HN 0.515 nan 8.250 nan 0.000 0.439 255 T N 1.142 115.698 114.554 0.004 0.000 2.684 255 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 255 T C 1.958 176.657 174.700 -0.003 0.000 1.036 255 T CA 1.500 63.600 62.100 0.001 0.000 1.148 255 T CB -0.283 68.588 68.868 0.004 0.000 0.863 255 T HN 0.330 nan 8.240 nan 0.000 0.436 256 A N 1.367 124.188 122.820 0.001 0.000 1.877 256 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 256 A C 2.358 179.941 177.584 -0.002 0.000 1.186 256 A CA 1.701 53.739 52.037 0.003 0.000 0.620 256 A CB -0.725 18.281 19.000 0.009 0.000 0.822 256 A HN 0.474 nan 8.150 nan 0.000 0.443 257 M N -0.376 119.221 119.600 -0.006 0.000 2.159 257 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 257 M C 1.774 178.047 176.300 -0.045 0.000 1.063 257 M CA 1.322 56.605 55.300 -0.028 0.000 1.110 257 M CB -0.504 32.079 32.600 -0.028 0.000 1.374 257 M HN 0.390 nan 8.290 nan 0.000 0.411 258 N N 0.660 119.340 118.700 -0.033 0.000 2.188 258 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 258 N C 1.716 177.208 175.510 -0.029 0.000 1.018 258 N CA 1.199 54.228 53.050 -0.034 0.000 0.858 258 N CB -0.414 38.059 38.487 -0.024 0.000 0.989 258 N HN 0.360 nan 8.380 nan 0.000 0.426 259 L N 0.313 121.524 121.223 -0.020 0.000 2.191 259 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 259 L C 1.771 178.630 176.870 -0.019 0.000 1.103 259 L CA 0.868 55.699 54.840 -0.015 0.000 0.769 259 L CB -0.271 41.784 42.059 -0.006 0.000 0.908 259 L HN 0.125 nan 8.230 nan 0.000 0.438 260 M N -0.435 119.148 119.600 -0.028 0.000 2.568 260 M HA 0.067 4.547 4.480 -0.000 0.000 0.226 260 M C 0.035 176.294 176.300 -0.067 0.000 1.148 260 M CA 0.132 55.408 55.300 -0.039 0.000 1.007 260 M CB 0.123 32.700 32.600 -0.038 0.000 1.651 260 M HN 0.200 nan 8.290 nan 0.000 0.488 261 N N 0.040 118.704 118.700 -0.061 0.000 2.747 261 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 261 N C 0.187 175.638 175.510 -0.098 0.000 1.107 261 N CA 1.020 54.029 53.050 -0.067 0.000 0.707 261 N CB -1.520 36.933 38.487 -0.056 0.000 1.054 261 N HN 0.515 nan 8.380 nan 0.000 0.555 262 M N -0.142 119.389 119.600 -0.115 0.000 2.502 262 M HA 0.074 4.554 4.480 -0.000 0.000 0.243 262 M C 0.323 176.557 176.300 -0.110 0.000 1.130 262 M CA 0.384 55.592 55.300 -0.152 0.000 1.055 262 M CB 0.008 32.486 32.600 -0.203 0.000 1.457 262 M HN -0.011 nan 8.290 nan 0.000 0.488 263 K N 1.055 121.409 120.400 -0.078 0.000 3.653 263 K HA -0.121 4.198 4.320 -0.000 0.000 0.275 263 K C 0.392 176.956 176.600 -0.061 0.000 0.962 263 K CA 0.361 56.613 56.287 -0.059 0.000 0.773 263 K CB -1.836 30.633 32.500 -0.052 0.000 1.463 263 K HN 0.452 nan 8.250 nan 0.000 0.450 264 V N -2.202 117.674 119.914 -0.063 0.000 3.542 264 V HA 0.396 4.516 4.120 -0.000 0.000 0.296 264 V C 0.957 177.013 176.094 -0.063 0.000 1.364 264 V CA 0.664 62.919 62.300 -0.075 0.000 1.118 264 V CB 0.044 31.816 31.823 -0.085 0.000 0.972 264 V HN 0.893 nan 8.190 nan 0.000 0.430 265 G N 0.812 109.594 108.800 -0.030 0.000 2.741 265 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.222 265 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.222 265 G C -0.915 174.001 174.900 0.028 0.000 1.364 265 G CA 0.053 45.156 45.100 0.006 0.000 0.866 265 G HN 0.525 nan 8.290 nan 0.000 0.555 266 D N -0.415 120.027 120.400 0.069 0.000 2.268 266 D HA 0.618 5.258 4.640 -0.000 0.000 0.249 266 D C 0.939 177.325 176.300 0.144 0.000 1.008 266 D CA -0.413 53.631 54.000 0.074 0.000 0.939 266 D CB 1.265 42.094 40.800 0.049 0.000 1.170 266 D HN 0.498 nan 8.370 nan 0.000 0.468 267 L N 0.851 122.139 121.223 0.109 0.000 2.464 267 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 267 L C 1.056 177.983 176.870 0.095 0.000 1.199 267 L CA -0.130 54.792 54.840 0.138 0.000 0.818 267 L CB 0.452 42.556 42.059 0.076 0.000 1.102 267 L HN 0.038 nan 8.230 nan 0.000 0.473 268 R N 1.764 122.312 120.500 0.079 0.000 2.368 268 R HA 0.459 4.799 4.340 -0.000 0.000 0.302 268 R C -0.821 175.466 176.300 -0.022 0.000 1.002 268 R CA -0.887 55.186 56.100 -0.045 0.000 0.929 268 R CB 0.995 31.186 30.300 -0.182 0.000 1.073 268 R HN 0.458 nan 8.270 nan 0.000 0.464 269 L N 4.743 125.943 121.223 -0.038 0.000 2.525 269 L HA 0.026 4.366 4.340 -0.000 0.000 0.278 269 L C -1.005 175.847 176.870 -0.030 0.000 1.218 269 L CA -0.726 54.098 54.840 -0.027 0.000 0.878 269 L CB 0.449 42.489 42.059 -0.032 0.000 1.127 269 L HN 0.508 nan 8.230 nan 0.000 0.492 270 P HA 0.116 nan 4.420 nan 0.000 0.261 270 P C 0.116 177.412 177.300 -0.006 0.000 1.268 270 P CA 0.123 63.214 63.100 -0.016 0.000 0.833 270 P CB 0.376 32.064 31.700 -0.021 0.000 1.231 271 L N 0.855 122.080 121.223 0.004 0.000 2.452 271 L HA 0.255 4.595 4.340 -0.000 0.000 0.267 271 L C 1.119 177.997 176.870 0.013 0.000 1.188 271 L CA -0.182 54.667 54.840 0.014 0.000 0.821 271 L CB 0.215 42.292 42.059 0.031 0.000 1.102 271 L HN 0.185 nan 8.230 nan 0.000 0.470 272 C N -0.641 118.668 119.300 0.015 0.000 3.284 272 C HA 0.407 4.867 4.460 -0.000 0.000 0.348 272 C C -0.432 174.566 174.990 0.013 0.000 1.448 272 C CA -1.164 57.861 59.018 0.011 0.000 1.223 272 C CB 1.273 29.015 27.740 0.004 0.000 1.588 272 C HN 0.857 nan 8.230 nan 0.000 0.451 273 E N 0.912 121.118 120.200 0.010 0.000 2.415 273 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 273 E C 0.067 176.671 176.600 0.007 0.000 1.038 273 E CA 0.314 56.719 56.400 0.008 0.000 0.921 273 E CB 0.449 30.152 29.700 0.005 0.000 0.950 273 E HN 0.513 nan 8.360 nan 0.000 0.438 274 M N 2.678 122.283 119.600 0.007 0.000 2.240 274 M HA -0.017 4.462 4.480 -0.000 0.000 0.317 274 M C 0.560 176.862 176.300 0.003 0.000 1.087 274 M CA -0.257 55.046 55.300 0.006 0.000 1.176 274 M CB 0.085 32.687 32.600 0.004 0.000 1.439 274 M HN 0.519 nan 8.290 nan 0.000 0.452 275 N N 0.977 119.679 118.700 0.003 0.000 2.381 275 N HA 0.044 4.784 4.740 -0.000 0.000 0.254 275 N C 0.079 175.589 175.510 -0.000 0.000 1.264 275 N CA -0.132 52.919 53.050 0.002 0.000 0.942 275 N CB 0.383 38.871 38.487 0.002 0.000 1.190 275 N HN 0.629 nan 8.380 nan 0.000 0.495 276 E N -0.477 119.723 120.200 -0.001 0.000 2.051 276 E HA -0.251 4.098 4.350 -0.000 0.000 0.192 276 E C 1.210 177.809 176.600 -0.003 0.000 0.991 276 E CA 1.437 57.836 56.400 -0.002 0.000 0.799 276 E CB -0.233 29.467 29.700 -0.001 0.000 0.748 276 E HN 0.760 nan 8.360 nan 0.000 0.449 277 N N 0.835 119.534 118.700 -0.002 0.000 2.120 277 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 277 N C 1.533 177.039 175.510 -0.007 0.000 1.024 277 N CA 1.507 54.554 53.050 -0.004 0.000 0.852 277 N CB 0.017 38.502 38.487 -0.003 0.000 1.003 277 N HN 0.035 nan 8.380 nan 0.000 0.424 278 N N 0.230 118.926 118.700 -0.006 0.000 2.188 278 N HA -0.115 4.624 4.740 -0.000 0.000 0.184 278 N C 1.583 177.086 175.510 -0.012 0.000 1.018 278 N CA 0.553 53.597 53.050 -0.010 0.000 0.858 278 N CB -0.570 37.914 38.487 -0.006 0.000 0.989 278 N HN 0.283 nan 8.380 nan 0.000 0.426 279 L N 1.784 123.002 121.223 -0.007 0.000 2.042 279 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 279 L C 2.132 178.997 176.870 -0.008 0.000 1.076 279 L CA 1.803 56.639 54.840 -0.006 0.000 0.749 279 L CB -0.668 41.389 42.059 -0.004 0.000 0.893 279 L HN 0.011 nan 8.230 nan 0.000 0.432 280 E N -0.125 120.071 120.200 -0.007 0.000 2.150 280 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 280 E C 2.085 178.679 176.600 -0.009 0.000 0.985 280 E CA 1.570 57.966 56.400 -0.006 0.000 0.814 280 E CB -0.375 29.322 29.700 -0.005 0.000 0.752 280 E HN 0.637 nan 8.360 nan 0.000 0.466 281 I N 0.010 120.572 120.570 -0.014 0.000 2.226 281 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 281 I C 2.259 178.361 176.117 -0.025 0.000 1.100 281 I CA 0.725 62.012 61.300 -0.021 0.000 1.374 281 I CB -0.299 37.683 38.000 -0.031 0.000 1.057 281 I HN 0.205 nan 8.210 nan 0.000 0.413 282 L N 1.075 122.283 121.223 -0.026 0.000 2.017 282 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 282 L C 2.401 179.264 176.870 -0.012 0.000 1.073 282 L CA 1.925 56.750 54.840 -0.026 0.000 0.745 282 L CB -0.622 41.424 42.059 -0.022 0.000 0.894 282 L HN 0.063 nan 8.230 nan 0.000 0.432 283 K N -0.366 120.031 120.400 -0.006 0.000 2.032 283 K HA -0.258 4.061 4.320 -0.000 0.000 0.209 283 K C 2.203 178.807 176.600 0.007 0.000 1.048 283 K CA 1.913 58.202 56.287 0.002 0.000 0.927 283 K CB -0.303 32.197 32.500 0.001 0.000 0.712 283 K HN 0.322 nan 8.250 nan 0.000 0.441 284 K N 1.084 121.486 120.400 0.003 0.000 2.044 284 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 284 K C 1.791 178.401 176.600 0.018 0.000 1.049 284 K CA 1.607 57.898 56.287 0.008 0.000 0.927 284 K CB 0.131 32.632 32.500 0.002 0.000 0.713 284 K HN 0.042 nan 8.250 nan 0.000 0.443 285 E N 0.791 120.997 120.200 0.010 0.000 2.152 285 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 285 E C 2.169 178.800 176.600 0.052 0.000 0.983 285 E CA 0.665 57.077 56.400 0.021 0.000 0.818 285 E CB -0.140 29.551 29.700 -0.016 0.000 0.758 285 E HN 0.376 nan 8.360 nan 0.000 0.467 286 L N 0.802 122.048 121.223 0.038 0.000 2.012 286 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 286 L C 2.437 179.358 176.870 0.086 0.000 1.073 286 L CA 1.439 56.318 54.840 0.064 0.000 0.748 286 L CB -0.336 41.745 42.059 0.037 0.000 0.891 286 L HN 0.056 nan 8.230 nan 0.000 0.431 287 K N -0.078 120.355 120.400 0.056 0.000 2.057 287 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 287 K C 2.210 178.844 176.600 0.056 0.000 1.049 287 K CA 1.326 57.641 56.287 0.047 0.000 0.931 287 K CB -0.298 32.218 32.500 0.027 0.000 0.714 287 K HN 0.277 nan 8.250 nan 0.000 0.440 288 A N 0.228 123.088 122.820 0.067 0.000 2.019 288 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 288 A C 1.668 179.313 177.584 0.102 0.000 1.164 288 A CA 1.113 53.191 52.037 0.070 0.000 0.644 288 A CB -0.480 18.560 19.000 0.067 0.000 0.805 288 A HN 0.387 nan 8.150 nan 0.000 0.449 289 Y N 0.547 120.853 120.300 0.009 0.000 2.470 289 Y HA 0.104 4.654 4.550 -0.000 0.000 0.284 289 Y C 0.273 176.184 175.900 0.019 0.000 1.188 289 Y CA -0.010 58.099 58.100 0.016 0.000 1.269 289 Y CB -0.009 38.463 38.460 0.019 0.000 1.094 289 Y HN 0.481 nan 8.280 nan 0.000 0.518 290 N N 0.135 118.863 118.700 0.047 0.000 2.754 290 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 290 N C 0.400 175.944 175.510 0.058 0.000 1.093 290 N CA 1.231 54.291 53.050 0.016 0.000 0.699 290 N CB -1.519 36.936 38.487 -0.054 0.000 1.016 290 N HN 0.472 nan 8.380 nan 0.000 0.552 291 L N -1.515 119.771 121.223 0.104 0.000 2.556 291 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 291 L C 1.287 178.191 176.870 0.056 0.000 1.089 291 L CA 0.527 55.428 54.840 0.103 0.000 0.864 291 L CB 0.041 42.186 42.059 0.145 0.000 1.067 291 L HN 0.322 nan 8.230 nan 0.000 0.477 292 M N 0.000 119.626 119.600 0.043 0.000 2.572 292 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 292 M CA 0.000 55.313 55.300 0.022 0.000 0.988 292 M CB 0.000 32.610 32.600 0.017 0.000 1.302 292 M HN 0.000 nan 8.290 nan 0.000 0.411