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 3kfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVRDLKA HVGQEVELLG FLHWRRDLGR IQFLLLRDRS GVVQVVTGGL DATA SEQUENCE KLPLPESALR VRGLVVENAK APGGLEVQAK EVEVLSPALE PTPVEIPKEE DATA SEQUENCE WRANPDTLLE YRYVTLRGEK ARAPLKVQAA LVRGFRRYLD RQDFTEIFTP DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXPQ LYKQIMVGVF ERVYEVAPVW DATA SEQUENCE XXXXXXXXXX XXEYLSLDVE MGFIADEEDL MRLEEALLAE MLEEALNTAG DATA SEQUENCE DEIRLLGATW PSFPQDIPRL THAEAKRILK EELGYPVGQD LSEEAERLLG DATA SEQUENCE EYAKERWGSD WLFVTRYPRS VRPFYTYPEE DGTTRSFDLL FRGLEITSGG DATA SEQUENCE QRIHRYEELL ESLKAKGMDP EAFHGYLEVF KYGMPPHGGF AIGAERLTQK DATA SEQUENCE LLGLPNVRYA RAFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 2.883 123.363 120.500 -0.032 0.000 2.643 2 R HA 0.701 5.041 4.340 -0.000 0.000 0.270 2 R C -1.465 174.791 176.300 -0.073 0.000 1.061 2 R CA -0.158 55.912 56.100 -0.050 0.000 1.107 2 R CB 0.681 30.959 30.300 -0.037 0.000 0.999 2 R HN 0.632 nan 8.270 nan 0.000 0.460 3 V N 5.826 125.676 119.914 -0.108 0.000 2.604 3 V HA 0.332 4.452 4.120 -0.000 0.000 0.305 3 V C 0.051 176.092 176.094 -0.088 0.000 1.043 3 V CA -0.837 61.372 62.300 -0.151 0.000 0.888 3 V CB 1.811 33.438 31.823 -0.328 0.000 0.995 3 V HN 0.677 nan 8.190 nan 0.000 0.429 4 L N 3.524 124.716 121.223 -0.052 0.000 2.375 4 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 4 L C 1.467 178.328 176.870 -0.015 0.000 1.107 4 L CA -0.378 54.450 54.840 -0.021 0.000 0.806 4 L CB 1.466 43.526 42.059 0.001 0.000 1.146 4 L HN 0.459 nan 8.230 nan 0.000 0.447 5 V N 1.885 121.797 119.914 -0.004 0.000 2.453 5 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 5 V C 2.428 178.529 176.094 0.012 0.000 1.068 5 V CA 2.386 64.688 62.300 0.003 0.000 1.070 5 V CB -1.000 30.827 31.823 0.007 0.000 0.664 5 V HN 0.922 nan 8.190 nan 0.000 0.461 6 R N 0.150 120.658 120.500 0.014 0.000 2.280 6 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 6 R C 0.699 177.018 176.300 0.032 0.000 1.043 6 R CA 1.512 57.624 56.100 0.020 0.000 1.006 6 R CB -0.237 30.074 30.300 0.018 0.000 0.885 6 R HN 0.413 nan 8.270 nan 0.000 0.467 7 D N 0.365 120.789 120.400 0.040 0.000 2.479 7 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 7 D C 1.404 177.782 176.300 0.130 0.000 1.177 7 D CA -0.095 53.953 54.000 0.080 0.000 0.830 7 D CB 0.456 41.309 40.800 0.089 0.000 1.014 7 D HN 0.188 nan 8.370 nan 0.000 0.503 8 L N 1.200 122.469 121.223 0.077 0.000 2.093 8 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 8 L C 2.462 179.402 176.870 0.115 0.000 1.085 8 L CA 0.945 55.836 54.840 0.085 0.000 0.755 8 L CB -0.306 41.777 42.059 0.040 0.000 0.904 8 L HN 0.033 nan 8.230 nan 0.000 0.435 9 K N 0.730 121.177 120.400 0.078 0.000 2.360 9 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 9 K C 1.721 178.351 176.600 0.050 0.000 1.046 9 K CA 1.515 57.836 56.287 0.056 0.000 0.940 9 K CB -0.534 31.987 32.500 0.034 0.000 0.748 9 K HN 0.269 nan 8.250 nan 0.000 0.465 10 A N 1.461 124.324 122.820 0.073 0.000 2.123 10 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 10 A C 1.061 178.564 177.584 -0.136 0.000 1.152 10 A CA 0.341 52.363 52.037 -0.024 0.000 0.728 10 A CB -0.412 18.565 19.000 -0.038 0.000 0.814 10 A HN 0.418 nan 8.150 nan 0.000 0.464 11 H N -0.596 118.478 119.070 0.006 0.000 2.486 11 H HA 0.228 4.784 4.556 -0.000 0.000 0.284 11 H C -0.444 174.888 175.328 0.006 0.000 1.103 11 H CA -0.311 55.740 56.048 0.005 0.000 1.089 11 H CB 0.262 30.028 29.762 0.005 0.000 1.603 11 H HN 0.127 nan 8.280 nan 0.000 0.557 12 V N 1.288 121.251 119.914 0.082 0.000 2.475 12 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 12 V C 1.428 177.547 176.094 0.041 0.000 1.003 12 V CA 1.538 63.871 62.300 0.055 0.000 1.120 12 V CB 0.343 32.186 31.823 0.033 0.000 0.937 12 V HN 0.875 nan 8.190 nan 0.000 0.476 13 G N 3.563 112.389 108.800 0.043 0.000 2.194 13 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 13 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 13 G C 0.124 175.047 174.900 0.038 0.000 0.987 13 G CA 0.124 45.243 45.100 0.032 0.000 0.635 13 G HN 0.627 nan 8.290 nan 0.000 0.520 14 Q N -0.082 119.754 119.800 0.061 0.000 2.180 14 Q HA 0.598 4.938 4.340 -0.000 0.000 0.241 14 Q C -0.275 175.762 176.000 0.062 0.000 0.970 14 Q CA -0.700 55.147 55.803 0.073 0.000 0.919 14 Q CB 1.204 30.018 28.738 0.127 0.000 1.222 14 Q HN 0.248 nan 8.270 nan 0.000 0.482 15 E N 0.881 121.112 120.200 0.051 0.000 2.227 15 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 15 E C -1.354 175.255 176.600 0.016 0.000 1.015 15 E CA -0.524 55.892 56.400 0.027 0.000 0.823 15 E CB 1.042 30.753 29.700 0.018 0.000 1.081 15 E HN 0.406 nan 8.360 nan 0.000 0.396 16 V N 1.001 120.906 119.914 -0.014 0.000 3.040 16 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 16 V C -0.573 175.489 176.094 -0.053 0.000 1.115 16 V CA -1.019 61.244 62.300 -0.061 0.000 0.998 16 V CB 1.817 33.572 31.823 -0.112 0.000 1.042 16 V HN 0.778 nan 8.190 nan 0.000 0.433 17 E N 1.925 122.084 120.200 -0.068 0.000 2.183 17 E HA 0.690 5.040 4.350 -0.000 0.000 0.271 17 E C -1.713 174.850 176.600 -0.062 0.000 0.919 17 E CA -0.821 55.547 56.400 -0.054 0.000 0.781 17 E CB 1.968 31.641 29.700 -0.044 0.000 1.140 17 E HN 0.799 nan 8.360 nan 0.000 0.402 18 L N 4.853 126.046 121.223 -0.051 0.000 2.362 18 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 18 L C -0.766 176.070 176.870 -0.057 0.000 1.002 18 L CA -0.974 53.837 54.840 -0.050 0.000 0.818 18 L CB 1.670 43.708 42.059 -0.036 0.000 1.298 18 L HN 0.504 nan 8.230 nan 0.000 0.420 19 L N 2.310 123.494 121.223 -0.065 0.000 2.376 19 L HA 0.864 5.204 4.340 -0.000 0.000 0.275 19 L C 0.117 176.911 176.870 -0.128 0.000 0.987 19 L CA -0.170 54.609 54.840 -0.101 0.000 0.828 19 L CB 1.837 43.840 42.059 -0.094 0.000 1.249 19 L HN 0.833 nan 8.230 nan 0.000 0.409 20 G N 1.847 110.521 108.800 -0.210 0.000 2.500 20 G HA2 0.507 4.467 3.960 -0.000 0.000 0.299 20 G HA3 0.507 4.467 3.960 -0.000 0.000 0.299 20 G C -1.940 172.704 174.900 -0.428 0.000 1.242 20 G CA -0.482 44.467 45.100 -0.251 0.000 0.859 20 G HN 0.153 nan 8.290 nan 0.000 0.481 21 F N -0.481 119.508 119.950 0.066 0.000 2.538 21 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 21 F C 0.185 176.048 175.800 0.103 0.000 1.066 21 F CA -0.895 57.152 58.000 0.078 0.000 0.946 21 F CB 2.045 41.098 39.000 0.088 0.000 1.199 21 F HN 0.296 nan 8.300 nan 0.000 0.473 22 L N 2.888 124.273 121.223 0.270 0.000 2.505 22 L HA 0.115 4.455 4.340 -0.000 0.000 0.279 22 L C 1.186 178.209 176.870 0.256 0.000 1.211 22 L CA 0.429 55.392 54.840 0.204 0.000 1.059 22 L CB -1.170 40.962 42.059 0.121 0.000 1.340 22 L HN 0.692 nan 8.230 nan 0.000 0.447 23 H N 4.879 124.071 119.070 0.203 0.000 2.319 23 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 23 H C -0.328 175.214 175.328 0.356 0.000 1.092 23 H CA 2.425 58.605 56.048 0.219 0.000 1.302 23 H CB 0.249 30.122 29.762 0.184 0.000 1.373 23 H HN 0.653 nan 8.280 nan 0.000 0.497 24 W N 0.049 121.414 121.300 0.110 0.000 3.419 24 W HA 0.274 4.934 4.660 -0.000 0.000 0.298 24 W C -1.391 175.180 176.519 0.088 0.000 1.260 24 W CA -0.851 56.521 57.345 0.044 0.000 1.199 24 W CB 1.142 30.636 29.460 0.056 0.000 1.349 24 W HN 0.129 nan 8.180 nan 0.000 0.557 25 R N 3.249 123.370 120.500 -0.633 0.000 2.686 25 R HA 0.761 5.101 4.340 -0.000 0.000 0.283 25 R C -1.536 174.447 176.300 -0.527 0.000 0.978 25 R CA -1.047 54.811 56.100 -0.403 0.000 0.897 25 R CB 2.310 32.445 30.300 -0.275 0.000 1.192 25 R HN 0.524 nan 8.270 nan 0.000 0.457 26 R N 1.833 122.242 120.500 -0.152 0.000 2.412 26 R HA 0.156 4.496 4.340 -0.000 0.000 0.304 26 R C -1.503 174.827 176.300 0.050 0.000 1.066 26 R CA -0.821 55.257 56.100 -0.038 0.000 0.923 26 R CB 1.505 31.873 30.300 0.113 0.000 1.156 26 R HN 0.644 nan 8.270 nan 0.000 0.513 27 D N 3.423 123.808 120.400 -0.026 0.000 2.317 27 D HA 0.155 4.795 4.640 -0.000 0.000 0.234 27 D C -0.070 176.239 176.300 0.016 0.000 1.112 27 D CA -0.425 53.565 54.000 -0.016 0.000 0.840 27 D CB 1.169 41.937 40.800 -0.053 0.000 1.078 27 D HN 0.284 nan 8.370 nan 0.000 0.486 28 L N 3.456 124.699 121.223 0.034 0.000 2.910 28 L HA 0.507 4.847 4.340 -0.000 0.000 0.252 28 L C 1.429 178.308 176.870 0.014 0.000 1.195 28 L CA 0.294 55.161 54.840 0.045 0.000 1.003 28 L CB 0.356 42.476 42.059 0.101 0.000 1.328 28 L HN 0.793 nan 8.230 nan 0.000 0.540 29 G N -0.171 108.624 108.800 -0.009 0.000 3.138 29 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.247 29 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.247 29 G C 1.158 176.039 174.900 -0.032 0.000 1.642 29 G CA -0.043 45.047 45.100 -0.016 0.000 1.087 29 G HN 0.021 nan 8.290 nan 0.000 0.558 30 R N 0.763 121.245 120.500 -0.030 0.000 2.096 30 R HA 0.163 4.503 4.340 -0.000 0.000 0.235 30 R C 1.524 177.781 176.300 -0.071 0.000 1.127 30 R CA 1.441 57.516 56.100 -0.042 0.000 0.968 30 R CB -0.333 29.949 30.300 -0.031 0.000 0.861 30 R HN 0.605 nan 8.270 nan 0.000 0.440 31 I N 1.313 121.831 120.570 -0.087 0.000 2.569 31 I HA 0.156 4.326 4.170 -0.000 0.000 0.296 31 I C -1.072 174.917 176.117 -0.214 0.000 1.028 31 I CA -0.839 60.355 61.300 -0.177 0.000 1.082 31 I CB 1.712 39.600 38.000 -0.186 0.000 1.264 31 I HN 0.103 nan 8.210 nan 0.000 0.429 32 Q N 5.200 124.790 119.800 -0.349 0.000 2.462 32 Q HA 0.487 4.827 4.340 -0.000 0.000 0.285 32 Q C -2.099 173.631 176.000 -0.449 0.000 1.035 32 Q CA -0.807 54.833 55.803 -0.272 0.000 0.799 32 Q CB 2.329 30.998 28.738 -0.114 0.000 1.452 32 Q HN 0.474 nan 8.270 nan 0.000 0.404 33 F N 0.869 120.809 119.950 -0.017 0.000 2.495 33 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 33 F C -0.540 175.259 175.800 -0.001 0.000 1.103 33 F CA -1.020 56.982 58.000 0.004 0.000 0.949 33 F CB 1.578 40.595 39.000 0.030 0.000 1.142 33 F HN 0.293 nan 8.300 nan 0.000 0.457 34 L N 4.579 125.909 121.223 0.178 0.000 2.322 34 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 34 L C -0.721 176.256 176.870 0.177 0.000 1.014 34 L CA -0.707 54.211 54.840 0.130 0.000 0.815 34 L CB 1.675 43.778 42.059 0.073 0.000 1.247 34 L HN 0.425 nan 8.230 nan 0.000 0.421 35 L N 5.059 126.413 121.223 0.219 0.000 2.257 35 L HA 0.419 4.759 4.340 -0.000 0.000 0.290 35 L C -0.078 176.925 176.870 0.222 0.000 1.044 35 L CA -0.158 54.825 54.840 0.238 0.000 0.810 35 L CB 1.430 43.707 42.059 0.364 0.000 1.193 35 L HN 0.468 nan 8.230 nan 0.000 0.425 36 L N 5.345 126.653 121.223 0.143 0.000 2.280 36 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 36 L C 0.097 177.029 176.870 0.103 0.000 1.023 36 L CA -0.433 54.484 54.840 0.128 0.000 0.819 36 L CB 1.121 43.225 42.059 0.075 0.000 1.212 36 L HN 0.620 nan 8.230 nan 0.000 0.420 37 R N 4.083 124.681 120.500 0.164 0.000 2.346 37 R HA 0.379 4.719 4.340 -0.000 0.000 0.311 37 R C -1.258 175.155 176.300 0.188 0.000 0.983 37 R CA -0.494 55.685 56.100 0.132 0.000 0.880 37 R CB 0.988 31.392 30.300 0.174 0.000 1.100 37 R HN 0.801 nan 8.270 nan 0.000 0.453 38 D N 2.802 123.273 120.400 0.118 0.000 2.714 38 D HA 0.091 4.730 4.640 -0.000 0.000 0.278 38 D C 0.377 176.741 176.300 0.107 0.000 1.102 38 D CA -0.857 53.219 54.000 0.127 0.000 1.108 38 D CB 0.544 41.379 40.800 0.058 0.000 1.444 38 D HN 0.642 nan 8.370 nan 0.000 0.568 39 R N -0.609 119.951 120.500 0.100 0.000 2.328 39 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 39 R C 0.865 177.194 176.300 0.048 0.000 1.056 39 R CA 1.444 57.591 56.100 0.078 0.000 1.016 39 R CB -0.512 29.835 30.300 0.077 0.000 0.872 39 R HN 0.359 nan 8.270 nan 0.000 0.471 40 S N -1.796 113.927 115.700 0.038 0.000 2.524 40 S HA 0.413 4.883 4.470 -0.000 0.000 0.222 40 S C 0.733 175.341 174.600 0.014 0.000 1.040 40 S CA -0.036 58.178 58.200 0.024 0.000 0.915 40 S CB 1.132 64.345 63.200 0.021 0.000 0.831 40 S HN 0.574 nan 8.310 nan 0.000 0.492 41 G N 0.821 109.627 108.800 0.010 0.000 2.336 41 G HA2 0.414 4.374 3.960 -0.000 0.000 0.286 41 G HA3 0.414 4.374 3.960 -0.000 0.000 0.286 41 G C -1.578 173.306 174.900 -0.026 0.000 1.269 41 G CA -0.120 44.974 45.100 -0.011 0.000 0.873 41 G HN 1.134 nan 8.290 nan 0.000 0.494 42 V N -2.565 117.320 119.914 -0.049 0.000 2.735 42 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 42 V C -0.656 175.430 176.094 -0.013 0.000 1.061 42 V CA -0.954 61.310 62.300 -0.060 0.000 0.913 42 V CB 1.224 32.942 31.823 -0.175 0.000 1.005 42 V HN 1.715 nan 8.190 nan 0.000 0.428 43 V N 3.583 123.507 119.914 0.017 0.000 2.841 43 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 43 V C -0.388 175.745 176.094 0.065 0.000 1.090 43 V CA -0.387 61.934 62.300 0.035 0.000 0.930 43 V CB 1.987 33.828 31.823 0.029 0.000 1.014 43 V HN 1.253 nan 8.190 nan 0.000 0.425 44 Q N 3.492 123.340 119.800 0.080 0.000 2.288 44 Q HA 0.617 4.957 4.340 -0.000 0.000 0.254 44 Q C -1.563 174.509 176.000 0.120 0.000 0.932 44 Q CA -0.316 55.562 55.803 0.125 0.000 0.902 44 Q CB 1.647 30.469 28.738 0.141 0.000 1.203 44 Q HN 0.674 nan 8.270 nan 0.000 0.415 45 V N 4.851 124.844 119.914 0.132 0.000 2.487 45 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 45 V C -0.511 175.617 176.094 0.057 0.000 1.028 45 V CA -0.788 61.559 62.300 0.079 0.000 0.860 45 V CB 1.800 33.651 31.823 0.048 0.000 0.991 45 V HN 0.639 nan 8.190 nan 0.000 0.427 46 V N 3.683 123.595 119.914 -0.003 0.000 2.532 46 V HA 0.862 4.982 4.120 -0.000 0.000 0.295 46 V C 0.237 176.239 176.094 -0.154 0.000 1.041 46 V CA -0.014 62.194 62.300 -0.153 0.000 0.926 46 V CB 1.531 33.270 31.823 -0.141 0.000 0.992 46 V HN 1.017 nan 8.190 nan 0.000 0.457 47 T N 1.510 115.927 114.554 -0.230 0.000 2.647 47 T HA 0.767 5.117 4.350 -0.000 0.000 0.302 47 T C -0.562 174.032 174.700 -0.177 0.000 1.389 47 T CA 0.231 62.238 62.100 -0.155 0.000 1.037 47 T CB 1.406 70.213 68.868 -0.102 0.000 1.755 47 T HN 1.321 nan 8.240 nan 0.000 0.467 48 G N -1.742 106.986 108.800 -0.120 0.000 2.608 48 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 48 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 48 G C 0.637 175.493 174.900 -0.072 0.000 1.425 48 G CA 0.541 45.578 45.100 -0.105 0.000 0.787 48 G HN 1.785 nan 8.290 nan 0.000 0.484 49 G N 0.057 108.821 108.800 -0.060 0.000 3.024 49 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.339 49 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.339 49 G C 1.075 175.949 174.900 -0.042 0.000 1.200 49 G CA 1.650 46.724 45.100 -0.045 0.000 0.968 49 G HN 2.188 nan 8.290 nan 0.000 0.593 50 L N -0.263 120.936 121.223 -0.039 0.000 2.811 50 L HA 0.204 4.544 4.340 -0.000 0.000 0.304 50 L C 0.726 177.574 176.870 -0.036 0.000 1.227 50 L CA 0.582 55.402 54.840 -0.034 0.000 0.880 50 L CB -0.286 41.754 42.059 -0.032 0.000 1.169 50 L HN 0.483 nan 8.230 nan 0.000 0.498 51 K N 4.225 124.607 120.400 -0.031 0.000 2.436 51 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 51 K C -0.442 176.138 176.600 -0.033 0.000 0.999 51 K CA -0.280 55.988 56.287 -0.033 0.000 0.980 51 K CB 0.604 33.089 32.500 -0.026 0.000 0.919 51 K HN 0.488 nan 8.250 nan 0.000 0.484 52 L N 3.675 124.874 121.223 -0.040 0.000 2.334 52 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 52 L C -1.954 174.895 176.870 -0.035 0.000 1.013 52 L CA -2.379 52.438 54.840 -0.038 0.000 0.816 52 L CB 1.283 43.311 42.059 -0.051 0.000 1.278 52 L HN 0.462 nan 8.230 nan 0.000 0.431 53 P HA 0.166 nan 4.420 nan 0.000 0.274 53 P C -0.528 176.759 177.300 -0.021 0.000 1.264 53 P CA -0.491 62.602 63.100 -0.011 0.000 0.795 53 P CB 0.435 32.139 31.700 0.007 0.000 1.064 54 L N 0.854 122.071 121.223 -0.009 0.000 2.473 54 L HA 0.209 4.548 4.340 -0.000 0.000 0.268 54 L C -1.915 174.960 176.870 0.009 0.000 1.215 54 L CA -1.763 53.069 54.840 -0.014 0.000 0.823 54 L CB -0.413 41.647 42.059 0.001 0.000 1.099 54 L HN 0.255 nan 8.230 nan 0.000 0.483 55 P HA -0.021 nan 4.420 nan 0.000 0.267 55 P C -0.255 177.096 177.300 0.085 0.000 1.201 55 P CA 0.249 63.389 63.100 0.066 0.000 0.775 55 P CB 0.402 32.180 31.700 0.130 0.000 0.854 56 E N -1.291 118.985 120.200 0.127 0.000 3.057 56 E HA -0.129 4.221 4.350 -0.000 0.000 0.296 56 E C -0.840 175.892 176.600 0.220 0.000 0.943 56 E CA 0.789 57.278 56.400 0.148 0.000 0.965 56 E CB -2.071 27.662 29.700 0.055 0.000 1.485 56 E HN 0.307 nan 8.360 nan 0.000 0.417 57 S N -0.110 115.710 115.700 0.200 0.000 2.508 57 S HA 0.735 5.205 4.470 -0.000 0.000 0.284 57 S C 0.211 174.906 174.600 0.159 0.000 1.192 57 S CA -0.198 58.101 58.200 0.166 0.000 1.070 57 S CB 1.629 64.879 63.200 0.084 0.000 1.004 57 S HN 0.455 nan 8.310 nan 0.000 0.493 58 A N 3.935 126.816 122.820 0.101 0.000 2.492 58 A HA 0.525 4.845 4.320 -0.000 0.000 0.254 58 A C -0.328 177.190 177.584 -0.109 0.000 1.091 58 A CA 0.003 51.961 52.037 -0.132 0.000 0.768 58 A CB -0.273 18.650 19.000 -0.128 0.000 1.028 58 A HN 0.818 nan 8.150 nan 0.000 0.498 59 L N 2.077 123.201 121.223 -0.164 0.000 2.371 59 L HA 0.634 4.974 4.340 -0.000 0.000 0.262 59 L C 0.200 177.011 176.870 -0.100 0.000 1.006 59 L CA -0.719 54.067 54.840 -0.090 0.000 0.818 59 L CB 2.286 44.319 42.059 -0.044 0.000 1.354 59 L HN 0.867 nan 8.230 nan 0.000 0.415 60 R N 1.650 122.111 120.500 -0.065 0.000 2.393 60 R HA 0.698 5.038 4.340 -0.000 0.000 0.315 60 R C -1.939 174.338 176.300 -0.040 0.000 0.952 60 R CA -0.433 55.634 56.100 -0.056 0.000 0.842 60 R CB 1.796 32.067 30.300 -0.049 0.000 1.163 60 R HN 0.419 nan 8.270 nan 0.000 0.450 61 V N 5.338 125.231 119.914 -0.036 0.000 2.444 61 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 61 V C -0.272 175.806 176.094 -0.026 0.000 1.022 61 V CA -0.769 61.515 62.300 -0.026 0.000 0.850 61 V CB 1.615 33.427 31.823 -0.017 0.000 0.992 61 V HN 0.698 nan 8.190 nan 0.000 0.426 62 R N 2.961 123.448 120.500 -0.023 0.000 2.343 62 R HA 0.744 5.083 4.340 -0.000 0.000 0.320 62 R C -0.048 176.243 176.300 -0.016 0.000 0.956 62 R CA -0.008 56.079 56.100 -0.021 0.000 0.836 62 R CB 1.641 31.929 30.300 -0.019 0.000 1.151 62 R HN 0.951 nan 8.270 nan 0.000 0.450 63 G N 2.535 111.327 108.800 -0.014 0.000 2.619 63 G HA2 0.312 4.272 3.960 -0.000 0.000 0.305 63 G HA3 0.312 4.272 3.960 -0.000 0.000 0.305 63 G C -2.209 172.691 174.900 -0.001 0.000 1.330 63 G CA -0.762 44.333 45.100 -0.008 0.000 0.789 63 G HN 0.462 nan 8.290 nan 0.000 0.487 64 L N 1.092 122.318 121.223 0.005 0.000 2.287 64 L HA 0.699 5.039 4.340 -0.000 0.000 0.287 64 L C 0.061 176.943 176.870 0.021 0.000 1.022 64 L CA -0.682 54.166 54.840 0.014 0.000 0.814 64 L CB 1.490 43.556 42.059 0.012 0.000 1.217 64 L HN 0.349 nan 8.230 nan 0.000 0.420 65 V N 5.981 125.913 119.914 0.030 0.000 2.585 65 V HA 0.293 4.413 4.120 -0.000 0.000 0.296 65 V C 0.107 176.223 176.094 0.036 0.000 1.035 65 V CA 0.001 62.324 62.300 0.038 0.000 1.084 65 V CB 0.991 32.848 31.823 0.057 0.000 0.953 65 V HN 0.610 nan 8.190 nan 0.000 0.483 66 V N 4.193 124.128 119.914 0.036 0.000 2.808 66 V HA 0.333 4.453 4.120 -0.000 0.000 0.308 66 V C -0.263 175.852 176.094 0.036 0.000 1.099 66 V CA -0.919 61.401 62.300 0.034 0.000 0.920 66 V CB 2.210 34.052 31.823 0.033 0.000 1.014 66 V HN 0.911 nan 8.190 nan 0.000 0.425 67 E N 2.860 123.079 120.200 0.031 0.000 2.313 67 E HA 0.405 4.755 4.350 -0.000 0.000 0.276 67 E C -0.458 176.161 176.600 0.032 0.000 1.031 67 E CA -0.112 56.305 56.400 0.029 0.000 0.857 67 E CB 0.998 30.712 29.700 0.023 0.000 1.040 67 E HN 0.628 nan 8.360 nan 0.000 0.408 68 N N 0.971 119.691 118.700 0.033 0.000 2.697 68 N HA 0.171 4.911 4.740 -0.000 0.000 0.271 68 N C -0.194 175.333 175.510 0.028 0.000 1.149 68 N CA -0.115 52.957 53.050 0.035 0.000 0.939 68 N CB 0.862 39.380 38.487 0.051 0.000 1.534 68 N HN 0.454 nan 8.380 nan 0.000 0.556 69 A N 2.882 125.715 122.820 0.021 0.000 2.125 69 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 69 A C 1.671 179.261 177.584 0.010 0.000 1.156 69 A CA 1.180 53.225 52.037 0.014 0.000 0.671 69 A CB -0.147 18.859 19.000 0.010 0.000 0.794 69 A HN 0.719 nan 8.150 nan 0.000 0.459 70 K N -0.201 120.207 120.400 0.014 0.000 2.217 70 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 70 K C 0.912 177.509 176.600 -0.006 0.000 1.051 70 K CA 0.586 56.874 56.287 0.002 0.000 0.952 70 K CB -0.200 32.306 32.500 0.010 0.000 0.736 70 K HN 0.448 nan 8.250 nan 0.000 0.453 71 A N 2.467 125.297 122.820 0.016 0.000 2.316 71 A HA 0.335 4.655 4.320 -0.000 0.000 0.284 71 A C -2.470 175.123 177.584 0.015 0.000 1.115 71 A CA -1.608 50.442 52.037 0.021 0.000 0.812 71 A CB 0.104 19.136 19.000 0.053 0.000 1.064 71 A HN -0.091 nan 8.150 nan 0.000 0.489 72 P HA 0.316 nan 4.420 nan 0.000 0.266 72 P C 0.868 178.177 177.300 0.014 0.000 1.215 72 P CA 1.672 64.779 63.100 0.011 0.000 0.763 72 P CB 0.696 32.404 31.700 0.014 0.000 0.806 73 G N 3.068 111.874 108.800 0.010 0.000 2.176 73 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.232 73 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.232 73 G C 0.910 175.819 174.900 0.015 0.000 0.986 73 G CA 0.213 45.319 45.100 0.011 0.000 0.643 73 G HN 0.962 nan 8.290 nan 0.000 0.522 74 G N -1.160 107.650 108.800 0.016 0.000 2.184 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 74 G C 0.296 175.212 174.900 0.026 0.000 0.975 74 G CA 1.009 46.120 45.100 0.019 0.000 0.642 74 G HN 1.470 nan 8.290 nan 0.000 0.536 75 L N 0.377 121.618 121.223 0.030 0.000 2.381 75 L HA 0.760 5.100 4.340 -0.000 0.000 0.268 75 L C 0.103 177.000 176.870 0.044 0.000 0.997 75 L CA -0.903 53.958 54.840 0.036 0.000 0.818 75 L CB 2.022 44.101 42.059 0.034 0.000 1.310 75 L HN 0.531 nan 8.230 nan 0.000 0.416 76 E N 1.518 121.748 120.200 0.050 0.000 2.446 76 E HA 0.721 5.070 4.350 -0.000 0.000 0.276 76 E C -1.785 174.845 176.600 0.050 0.000 0.969 76 E CA -0.907 55.531 56.400 0.062 0.000 0.800 76 E CB 2.658 32.412 29.700 0.089 0.000 1.341 76 E HN 0.178 nan 8.360 nan 0.000 0.460 77 V N 1.335 121.278 119.914 0.049 0.000 2.531 77 V HA 0.222 4.342 4.120 -0.000 0.000 0.301 77 V C -0.743 175.363 176.094 0.021 0.000 1.034 77 V CA -0.755 61.563 62.300 0.030 0.000 0.865 77 V CB 1.516 33.351 31.823 0.020 0.000 0.995 77 V HN 0.609 nan 8.190 nan 0.000 0.424 78 Q N 3.218 123.025 119.800 0.011 0.000 2.307 78 Q HA 0.580 4.920 4.340 -0.000 0.000 0.259 78 Q C 0.223 176.215 176.000 -0.013 0.000 0.998 78 Q CA -0.232 55.568 55.803 -0.005 0.000 0.923 78 Q CB 1.469 30.205 28.738 -0.004 0.000 1.196 78 Q HN 0.893 nan 8.270 nan 0.000 0.416 79 A N 3.288 126.094 122.820 -0.025 0.000 2.409 79 A HA 0.112 4.432 4.320 -0.000 0.000 0.267 79 A C 0.416 177.984 177.584 -0.025 0.000 1.127 79 A CA -0.186 51.836 52.037 -0.025 0.000 0.795 79 A CB 0.400 19.381 19.000 -0.032 0.000 1.061 79 A HN 0.816 nan 8.150 nan 0.000 0.502 80 K N 0.780 121.168 120.400 -0.020 0.000 2.313 80 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 80 K C 0.363 176.951 176.600 -0.020 0.000 1.061 80 K CA 0.660 56.936 56.287 -0.019 0.000 0.980 80 K CB 0.597 33.089 32.500 -0.014 0.000 0.888 80 K HN 0.831 nan 8.250 nan 0.000 0.502 81 E N 0.723 120.911 120.200 -0.020 0.000 2.335 81 E HA 0.227 4.577 4.350 -0.000 0.000 0.280 81 E C -1.808 174.779 176.600 -0.022 0.000 0.918 81 E CA -0.497 55.891 56.400 -0.021 0.000 0.765 81 E CB 2.365 32.055 29.700 -0.018 0.000 1.218 81 E HN -0.219 nan 8.360 nan 0.000 0.425 82 V N 4.033 123.934 119.914 -0.022 0.000 2.357 82 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 82 V C -0.310 175.771 176.094 -0.021 0.000 1.015 82 V CA -0.643 61.644 62.300 -0.022 0.000 0.827 82 V CB 1.257 33.067 31.823 -0.022 0.000 1.018 82 V HN 0.648 nan 8.190 nan 0.000 0.432 83 E N 3.543 123.729 120.200 -0.023 0.000 2.249 83 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 83 E C -1.194 175.392 176.600 -0.024 0.000 1.016 83 E CA -0.536 55.851 56.400 -0.023 0.000 0.830 83 E CB 1.905 31.591 29.700 -0.024 0.000 1.081 83 E HN 0.454 nan 8.360 nan 0.000 0.395 84 V N 7.023 126.926 119.914 -0.019 0.000 2.333 84 V HA 0.108 4.228 4.120 -0.000 0.000 0.274 84 V C 1.046 177.130 176.094 -0.016 0.000 1.028 84 V CA -0.259 62.031 62.300 -0.016 0.000 0.851 84 V CB 0.942 32.761 31.823 -0.007 0.000 1.000 84 V HN 0.800 nan 8.190 nan 0.000 0.456 85 L N 2.641 123.848 121.223 -0.026 0.000 2.209 85 L HA 0.193 4.533 4.340 -0.000 0.000 0.207 85 L C 1.031 177.898 176.870 -0.004 0.000 1.094 85 L CA 0.987 55.812 54.840 -0.024 0.000 0.790 85 L CB 0.131 42.160 42.059 -0.049 0.000 0.932 85 L HN 0.657 nan 8.230 nan 0.000 0.447 86 S N -0.487 115.218 115.700 0.008 0.000 2.614 86 S HA 0.397 4.867 4.470 -0.000 0.000 0.259 86 S C -2.732 171.898 174.600 0.049 0.000 1.118 86 S CA -1.033 57.188 58.200 0.034 0.000 1.065 86 S CB 1.277 64.510 63.200 0.056 0.000 1.121 86 S HN -0.224 nan 8.310 nan 0.000 0.458 87 P HA 0.419 nan 4.420 nan 0.000 0.279 87 P C -0.994 176.336 177.300 0.050 0.000 1.239 87 P CA -0.385 62.738 63.100 0.038 0.000 0.789 87 P CB 0.826 32.540 31.700 0.023 0.000 0.933 88 A N 3.327 126.179 122.820 0.053 0.000 2.366 88 A HA 0.238 4.558 4.320 -0.000 0.000 0.272 88 A C 1.287 178.892 177.584 0.036 0.000 1.135 88 A CA -0.354 51.715 52.037 0.053 0.000 0.804 88 A CB -0.405 18.629 19.000 0.058 0.000 1.064 88 A HN 0.603 nan 8.150 nan 0.000 0.499 89 L N 0.931 122.175 121.223 0.035 0.000 2.095 89 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 89 L C 0.952 177.834 176.870 0.021 0.000 1.080 89 L CA 1.149 56.004 54.840 0.026 0.000 0.759 89 L CB -0.340 41.735 42.059 0.027 0.000 0.914 89 L HN 0.739 nan 8.230 nan 0.000 0.439 90 E N -0.935 119.280 120.200 0.024 0.000 2.378 90 E HA 0.383 4.733 4.350 -0.000 0.000 0.265 90 E C -2.419 174.188 176.600 0.012 0.000 0.932 90 E CA -2.155 54.255 56.400 0.017 0.000 0.795 90 E CB 1.288 31.000 29.700 0.019 0.000 1.296 90 E HN -0.105 nan 8.360 nan 0.000 0.438 91 P HA 0.041 nan 4.420 nan 0.000 0.275 91 P C -0.656 176.628 177.300 -0.028 0.000 1.227 91 P CA -0.293 62.805 63.100 -0.003 0.000 0.781 91 P CB 0.312 32.011 31.700 -0.003 0.000 0.906 92 T N 0.882 115.412 114.554 -0.040 0.000 2.932 92 T HA 0.084 4.434 4.350 -0.000 0.000 0.312 92 T C -1.577 173.011 174.700 -0.187 0.000 1.071 92 T CA -0.911 61.127 62.100 -0.105 0.000 1.128 92 T CB -0.377 68.421 68.868 -0.115 0.000 0.984 92 T HN 0.243 nan 8.240 nan 0.000 0.549 93 P HA 0.051 nan 4.420 nan 0.000 0.218 93 P C -0.089 176.941 177.300 -0.450 0.000 1.148 93 P CA 0.477 63.255 63.100 -0.535 0.000 0.822 93 P CB 0.139 31.076 31.700 -1.272 0.000 0.784 94 V N -0.312 119.369 119.914 -0.388 0.000 2.735 94 V HA 0.172 4.292 4.120 -0.000 0.000 0.310 94 V C 0.017 175.960 176.094 -0.253 0.000 1.061 94 V CA -0.953 61.175 62.300 -0.287 0.000 0.913 94 V CB 2.201 33.870 31.823 -0.257 0.000 1.005 94 V HN -0.129 nan 8.190 nan 0.000 0.428 95 E N 3.504 123.541 120.200 -0.272 0.000 1.881 95 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 95 E C 0.827 177.184 176.600 -0.405 0.000 1.243 95 E CA -0.048 56.152 56.400 -0.333 0.000 0.965 95 E CB 0.376 29.829 29.700 -0.412 0.000 1.055 95 E HN 0.524 nan 8.360 nan 0.000 0.412 96 I N 3.661 124.032 120.570 -0.333 0.000 2.113 96 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 96 I C -0.721 175.181 176.117 -0.358 0.000 1.064 96 I CA 1.279 62.392 61.300 -0.311 0.000 1.320 96 I CB -1.273 36.576 38.000 -0.252 0.000 1.028 96 I HN 0.348 nan 8.210 nan 0.000 0.406 97 P HA -0.166 nan 4.420 nan 0.000 0.218 97 P C 0.706 177.792 177.300 -0.357 0.000 1.148 97 P CA 1.487 64.356 63.100 -0.384 0.000 0.822 97 P CB -0.082 31.241 31.700 -0.628 0.000 0.784 98 K N -0.103 119.924 120.400 -0.620 0.000 2.745 98 K HA 0.109 4.429 4.320 -0.000 0.000 0.223 98 K C 0.187 176.084 176.600 -1.172 0.000 1.057 98 K CA 0.091 55.764 56.287 -1.024 0.000 1.217 98 K CB -0.075 31.791 32.500 -1.057 0.000 0.993 98 K HN 0.376 nan 8.250 nan 0.000 0.478 99 E N 0.256 120.123 120.200 -0.555 0.000 2.232 99 E HA 0.099 4.449 4.350 -0.000 0.000 0.265 99 E C 0.216 176.793 176.600 -0.039 0.000 1.001 99 E CA -0.401 55.800 56.400 -0.333 0.000 0.870 99 E CB 1.241 30.802 29.700 -0.232 0.000 1.175 99 E HN 0.143 nan 8.360 nan 0.000 0.407 100 E N 0.816 121.051 120.200 0.058 0.000 2.216 100 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 100 E C 0.514 177.111 176.600 -0.005 0.000 0.988 100 E CA 0.216 56.596 56.400 -0.033 0.000 0.834 100 E CB -0.015 29.666 29.700 -0.032 0.000 0.772 100 E HN 0.466 nan 8.360 nan 0.000 0.479 101 W N 1.198 122.459 121.300 -0.065 0.000 1.722 101 W HA 0.002 4.662 4.660 -0.000 0.000 0.351 101 W C 1.088 177.571 176.519 -0.060 0.000 1.496 101 W CA -0.048 57.266 57.345 -0.051 0.000 1.625 101 W CB 0.424 29.855 29.460 -0.047 0.000 1.398 101 W HN -0.053 nan 8.180 nan 0.000 0.727 102 R N -0.550 119.735 120.500 -0.357 0.000 3.749 102 R HA -0.209 4.131 4.340 -0.000 0.000 0.476 102 R C -0.988 175.148 176.300 -0.273 0.000 0.814 102 R CA 1.784 57.576 56.100 -0.514 0.000 1.494 102 R CB -2.106 27.484 30.300 -1.184 0.000 2.164 102 R HN 1.362 nan 8.270 nan 0.000 0.473 103 A N 0.458 123.160 122.820 -0.198 0.000 2.381 103 A HA 0.671 4.991 4.320 -0.000 0.000 0.299 103 A C -0.876 176.690 177.584 -0.030 0.000 1.049 103 A CA -0.546 51.428 52.037 -0.106 0.000 0.715 103 A CB 0.926 19.847 19.000 -0.132 0.000 1.222 103 A HN 0.250 nan 8.150 nan 0.000 0.428 104 N N 2.862 121.565 118.700 0.005 0.000 2.395 104 N HA 0.101 4.841 4.740 -0.000 0.000 0.246 104 N C -1.755 173.783 175.510 0.046 0.000 1.246 104 N CA -1.074 51.995 53.050 0.032 0.000 0.879 104 N CB 0.591 39.097 38.487 0.033 0.000 1.098 104 N HN 0.306 nan 8.380 nan 0.000 0.444 105 P HA -0.133 nan 4.420 nan 0.000 0.218 105 P C 0.312 177.676 177.300 0.107 0.000 1.146 105 P CA 1.295 64.472 63.100 0.129 0.000 0.813 105 P CB 0.345 32.131 31.700 0.143 0.000 0.778 106 D N -1.805 118.631 120.400 0.061 0.000 2.162 106 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 106 D C 1.780 178.094 176.300 0.023 0.000 0.964 106 D CA 1.275 55.297 54.000 0.036 0.000 0.847 106 D CB -1.123 39.688 40.800 0.019 0.000 0.988 106 D HN 0.138 nan 8.370 nan 0.000 0.480 107 T N 1.728 116.305 114.554 0.037 0.000 2.833 107 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 107 T C 2.227 176.982 174.700 0.092 0.000 1.054 107 T CA 0.480 62.619 62.100 0.064 0.000 1.135 107 T CB -0.245 68.688 68.868 0.107 0.000 0.869 107 T HN 0.117 nan 8.240 nan 0.000 0.466 108 L N 0.207 121.466 121.223 0.060 0.000 2.131 108 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 108 L C 2.396 179.287 176.870 0.035 0.000 1.092 108 L CA 1.009 55.871 54.840 0.037 0.000 0.759 108 L CB -0.442 41.616 42.059 -0.000 0.000 0.903 108 L HN 0.255 nan 8.230 nan 0.000 0.435 109 L N -0.765 120.479 121.223 0.035 0.000 2.209 109 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 109 L C 2.301 179.155 176.870 -0.027 0.000 1.094 109 L CA 0.713 55.572 54.840 0.031 0.000 0.790 109 L CB 0.079 42.167 42.059 0.048 0.000 0.932 109 L HN 0.145 nan 8.230 nan 0.000 0.447 110 E N -0.604 119.515 120.200 -0.136 0.000 2.338 110 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 110 E C 0.066 176.384 176.600 -0.470 0.000 1.007 110 E CA 1.071 57.270 56.400 -0.335 0.000 0.849 110 E CB 0.069 29.448 29.700 -0.536 0.000 0.774 110 E HN 0.542 nan 8.360 nan 0.000 0.506 111 Y N -1.180 119.080 120.300 -0.067 0.000 2.699 111 Y HA 0.283 4.833 4.550 -0.000 0.000 0.282 111 Y C 1.482 177.172 175.900 -0.350 0.000 1.058 111 Y CA -0.675 57.249 58.100 -0.294 0.000 1.194 111 Y CB 0.539 38.806 38.460 -0.323 0.000 1.193 111 Y HN -0.186 nan 8.280 nan 0.000 0.562 112 R N 0.578 121.075 120.500 -0.004 0.000 2.117 112 R HA -0.226 4.114 4.340 -0.000 0.000 0.243 112 R C 1.402 177.746 176.300 0.073 0.000 1.143 112 R CA 1.749 57.876 56.100 0.045 0.000 0.968 112 R CB -0.658 29.734 30.300 0.154 0.000 0.863 112 R HN 0.738 nan 8.270 nan 0.000 0.444 113 Y N -2.099 118.324 120.300 0.204 0.000 2.680 113 Y HA 0.055 4.605 4.550 -0.000 0.000 0.303 113 Y C 1.674 177.642 175.900 0.113 0.000 1.166 113 Y CA 0.288 58.511 58.100 0.206 0.000 1.344 113 Y CB -0.266 38.289 38.460 0.159 0.000 1.002 113 Y HN -0.131 nan 8.280 nan 0.000 0.537 114 V N -0.729 119.066 119.914 -0.199 0.000 3.119 114 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 114 V C 1.957 177.954 176.094 -0.162 0.000 1.598 114 V CA 1.128 63.332 62.300 -0.160 0.000 1.116 114 V CB 0.056 31.746 31.823 -0.221 0.000 0.981 114 V HN 0.542 nan 8.190 nan 0.000 0.430 115 T N -1.224 113.225 114.554 -0.175 0.000 2.962 115 T HA -0.064 4.285 4.350 -0.000 0.000 0.270 115 T C 1.885 176.514 174.700 -0.119 0.000 1.088 115 T CA 1.589 63.605 62.100 -0.141 0.000 1.127 115 T CB -0.333 68.468 68.868 -0.112 0.000 0.883 115 T HN 0.379 nan 8.240 nan 0.000 0.493 116 L N 0.267 121.428 121.223 -0.103 0.000 2.265 116 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 116 L C 2.929 179.745 176.870 -0.090 0.000 1.117 116 L CA 1.049 55.826 54.840 -0.105 0.000 0.782 116 L CB -0.274 41.716 42.059 -0.115 0.000 0.914 116 L HN 0.315 nan 8.230 nan 0.000 0.441 117 R N -0.277 120.168 120.500 -0.092 0.000 2.148 117 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 117 R C 1.174 177.447 176.300 -0.045 0.000 1.103 117 R CA 0.454 56.498 56.100 -0.095 0.000 0.983 117 R CB -0.506 29.700 30.300 -0.155 0.000 0.874 117 R HN 0.327 nan 8.270 nan 0.000 0.451 118 G N 0.889 109.663 108.800 -0.044 0.000 2.562 118 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 118 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 118 G C 0.335 175.235 174.900 -0.000 0.000 1.266 118 G CA -0.307 44.794 45.100 0.002 0.000 0.852 118 G HN 0.242 nan 8.290 nan 0.000 0.581 119 E N 0.926 121.140 120.200 0.022 0.000 2.058 119 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 119 E C 2.373 178.965 176.600 -0.015 0.000 0.997 119 E CA 1.296 57.694 56.400 -0.004 0.000 0.801 119 E CB 0.017 29.706 29.700 -0.018 0.000 0.746 119 E HN 0.563 nan 8.360 nan 0.000 0.450 120 K N 0.149 120.537 120.400 -0.021 0.000 2.155 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 120 K C 2.098 178.656 176.600 -0.070 0.000 1.052 120 K CA 0.711 56.977 56.287 -0.035 0.000 0.948 120 K CB 0.024 32.504 32.500 -0.034 0.000 0.728 120 K HN 0.025 nan 8.250 nan 0.000 0.448 121 A N 2.431 125.197 122.820 -0.090 0.000 1.877 121 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 121 A C 2.097 179.627 177.584 -0.089 0.000 1.186 121 A CA 1.581 53.544 52.037 -0.124 0.000 0.620 121 A CB -0.478 18.445 19.000 -0.127 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.443 122 R N -0.570 119.893 120.500 -0.062 0.000 2.193 122 R HA 0.238 4.578 4.340 -0.000 0.000 0.213 122 R C 2.060 178.347 176.300 -0.022 0.000 1.055 122 R CA 1.137 57.210 56.100 -0.046 0.000 0.995 122 R CB -0.587 29.695 30.300 -0.030 0.000 0.893 122 R HN 0.297 nan 8.270 nan 0.000 0.459 123 A N 2.901 125.712 122.820 -0.015 0.000 1.873 123 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 123 A C -0.229 177.369 177.584 0.023 0.000 1.193 123 A CA 1.321 53.362 52.037 0.008 0.000 0.629 123 A CB -1.467 17.539 19.000 0.010 0.000 0.826 123 A HN 0.330 nan 8.150 nan 0.000 0.447 124 P HA -0.143 nan 4.420 nan 0.000 0.216 124 P C 1.408 178.730 177.300 0.035 0.000 1.150 124 P CA 0.952 64.077 63.100 0.041 0.000 0.837 124 P CB -0.193 31.533 31.700 0.042 0.000 0.786 125 L N -1.229 120.001 121.223 0.012 0.000 2.131 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 125 L C 2.444 179.328 176.870 0.024 0.000 1.092 125 L CA 1.307 56.151 54.840 0.007 0.000 0.759 125 L CB -0.684 41.360 42.059 -0.024 0.000 0.903 125 L HN -0.055 nan 8.230 nan 0.000 0.435 126 K N 0.475 120.893 120.400 0.029 0.000 2.031 126 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 126 K C 1.871 178.505 176.600 0.055 0.000 1.049 126 K CA 1.191 57.502 56.287 0.040 0.000 0.939 126 K CB -0.402 32.119 32.500 0.036 0.000 0.717 126 K HN -0.002 nan 8.250 nan 0.000 0.438 127 V N 1.286 121.240 119.914 0.067 0.000 2.490 127 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 127 V C 2.546 178.695 176.094 0.092 0.000 1.061 127 V CA 2.080 64.437 62.300 0.096 0.000 1.064 127 V CB -0.504 31.392 31.823 0.123 0.000 0.670 127 V HN 0.483 nan 8.190 nan 0.000 0.461 128 Q N -0.177 119.665 119.800 0.069 0.000 2.046 128 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 128 Q C 2.326 178.358 176.000 0.054 0.000 0.975 128 Q CA 1.760 57.596 55.803 0.056 0.000 0.836 128 Q CB -0.259 28.502 28.738 0.040 0.000 0.896 128 Q HN 0.629 nan 8.270 nan 0.000 0.428 129 A N 0.651 123.503 122.820 0.053 0.000 1.978 129 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 129 A C 2.199 179.825 177.584 0.070 0.000 1.170 129 A CA 1.649 53.720 52.037 0.058 0.000 0.636 129 A CB -0.779 18.255 19.000 0.055 0.000 0.810 129 A HN 0.540 nan 8.150 nan 0.000 0.448 130 A N -0.174 122.691 122.820 0.075 0.000 1.873 130 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 130 A C 2.153 179.795 177.584 0.097 0.000 1.186 130 A CA 1.402 53.490 52.037 0.085 0.000 0.616 130 A CB -0.604 18.451 19.000 0.091 0.000 0.823 130 A HN 0.464 nan 8.150 nan 0.000 0.442 131 L N -0.436 120.846 121.223 0.097 0.000 2.012 131 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 131 L C 2.525 179.455 176.870 0.100 0.000 1.073 131 L CA 1.338 56.234 54.840 0.094 0.000 0.748 131 L CB -0.599 41.503 42.059 0.071 0.000 0.891 131 L HN 0.256 nan 8.230 nan 0.000 0.431 132 V N -0.416 119.544 119.914 0.075 0.000 2.427 132 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 132 V C 2.640 178.830 176.094 0.161 0.000 1.051 132 V CA 1.668 64.020 62.300 0.087 0.000 1.048 132 V CB -0.693 31.153 31.823 0.039 0.000 0.666 132 V HN 0.444 nan 8.190 nan 0.000 0.456 133 R N 0.471 121.044 120.500 0.121 0.000 2.083 133 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 133 R C 2.346 178.709 176.300 0.106 0.000 1.137 133 R CA 1.929 58.095 56.100 0.111 0.000 0.951 133 R CB -0.755 29.598 30.300 0.089 0.000 0.851 133 R HN 0.525 nan 8.270 nan 0.000 0.434 134 G N 0.075 108.940 108.800 0.109 0.000 2.408 134 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 134 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 134 G C 1.252 176.203 174.900 0.086 0.000 1.150 134 G CA 0.513 45.669 45.100 0.094 0.000 0.776 134 G HN 0.410 nan 8.290 nan 0.000 0.542 135 F N 1.759 121.678 119.950 -0.051 0.000 2.065 135 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 135 F C 2.882 178.550 175.800 -0.220 0.000 1.112 135 F CA 1.969 59.892 58.000 -0.128 0.000 1.212 135 F CB -0.138 38.788 39.000 -0.123 0.000 0.975 135 F HN 0.007 nan 8.300 nan 0.000 0.476 136 R N -0.146 120.276 120.500 -0.130 0.000 2.066 136 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 136 R C 2.466 178.642 176.300 -0.207 0.000 1.131 136 R CA 1.367 57.272 56.100 -0.324 0.000 0.955 136 R CB -0.627 29.695 30.300 0.037 0.000 0.851 136 R HN 0.310 nan 8.270 nan 0.000 0.432 137 R N 0.390 120.857 120.500 -0.055 0.000 2.115 137 R HA -0.279 4.061 4.340 -0.000 0.000 0.239 137 R C 2.202 178.479 176.300 -0.039 0.000 1.133 137 R CA 2.220 58.312 56.100 -0.013 0.000 0.935 137 R CB -0.662 29.657 30.300 0.031 0.000 0.853 137 R HN 0.262 nan 8.270 nan 0.000 0.433 138 Y N 1.128 121.328 120.300 -0.167 0.000 2.053 138 Y HA -0.257 4.293 4.550 -0.000 0.000 0.277 138 Y C 2.175 177.957 175.900 -0.197 0.000 1.159 138 Y CA 2.202 60.202 58.100 -0.166 0.000 1.125 138 Y CB -0.395 37.949 38.460 -0.194 0.000 0.969 138 Y HN 0.101 nan 8.280 nan 0.000 0.492 139 L N -0.154 120.964 121.223 -0.175 0.000 2.079 139 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 139 L C 2.150 179.033 176.870 0.021 0.000 1.081 139 L CA 1.483 56.154 54.840 -0.283 0.000 0.752 139 L CB -0.669 40.840 42.059 -0.916 0.000 0.896 139 L HN 0.286 nan 8.230 nan 0.000 0.433 140 D N -0.030 120.360 120.400 -0.017 0.000 2.097 140 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 140 D C 2.203 178.513 176.300 0.016 0.000 0.989 140 D CA 1.198 55.247 54.000 0.081 0.000 0.827 140 D CB -0.169 40.672 40.800 0.067 0.000 0.966 140 D HN 0.217 nan 8.370 nan 0.000 0.456 141 R N 0.446 120.905 120.500 -0.068 0.000 2.200 141 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 141 R C 1.293 177.517 176.300 -0.126 0.000 1.127 141 R CA 1.116 57.150 56.100 -0.111 0.000 0.989 141 R CB 0.084 30.283 30.300 -0.169 0.000 0.869 141 R HN -0.037 nan 8.270 nan 0.000 0.459 142 Q N 0.245 119.982 119.800 -0.104 0.000 2.246 142 Q HA 0.068 4.407 4.340 -0.000 0.000 0.202 142 Q C -0.680 175.366 176.000 0.077 0.000 0.883 142 Q CA 0.386 56.179 55.803 -0.017 0.000 0.952 142 Q CB 0.555 29.310 28.738 0.029 0.000 1.078 142 Q HN 0.265 nan 8.270 nan 0.000 0.493 143 D N -1.482 118.946 120.400 0.047 0.000 3.051 143 D HA -0.194 4.446 4.640 -0.000 0.000 0.218 143 D C -1.219 175.033 176.300 -0.079 0.000 1.129 143 D CA 0.315 54.296 54.000 -0.032 0.000 0.868 143 D CB -1.240 39.505 40.800 -0.092 0.000 1.100 143 D HN 0.193 nan 8.370 nan 0.000 0.429 144 F N 0.442 120.401 119.950 0.014 0.000 2.384 144 F HA 0.368 4.895 4.527 -0.000 0.000 0.338 144 F C 1.380 177.183 175.800 0.004 0.000 1.103 144 F CA 0.195 58.239 58.000 0.072 0.000 1.157 144 F CB 1.343 40.475 39.000 0.220 0.000 1.167 144 F HN -0.312 nan 8.300 nan 0.000 0.529 145 T N 2.424 116.981 114.554 0.004 0.000 2.771 145 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 145 T C -0.421 173.997 174.700 -0.470 0.000 0.982 145 T CA -0.762 61.169 62.100 -0.282 0.000 0.978 145 T CB 1.038 69.517 68.868 -0.649 0.000 0.930 145 T HN 0.520 nan 8.240 nan 0.000 0.447 146 E N 3.581 123.359 120.200 -0.703 0.000 2.316 146 E HA 0.346 4.696 4.350 -0.000 0.000 0.275 146 E C -0.236 175.884 176.600 -0.801 0.000 1.029 146 E CA -0.478 55.252 56.400 -1.117 0.000 0.871 146 E CB 0.417 29.593 29.700 -0.874 0.000 1.022 146 E HN 0.639 nan 8.360 nan 0.000 0.418 147 I N 0.430 120.528 120.570 -0.787 0.000 2.797 147 I HA 0.514 4.684 4.170 -0.000 0.000 0.307 147 I C -1.094 174.543 176.117 -0.800 0.000 1.033 147 I CA -1.164 59.800 61.300 -0.561 0.000 1.071 147 I CB 1.458 39.356 38.000 -0.170 0.000 1.255 147 I HN 0.336 nan 8.210 nan 0.000 0.445 148 F N 2.195 122.140 119.950 -0.009 0.000 2.532 148 F HA 0.416 4.943 4.527 0.000 0.000 0.365 148 F C 0.576 176.368 175.800 -0.013 0.000 1.112 148 F CA -0.595 57.404 58.000 -0.003 0.000 1.082 148 F CB 1.635 40.633 39.000 -0.003 0.000 1.319 148 F HN 0.638 nan 8.300 nan 0.000 0.457 149 T N -0.413 114.204 114.554 0.106 0.000 2.923 149 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 149 T C -1.953 172.786 174.700 0.064 0.000 0.995 149 T CA -1.734 60.386 62.100 0.035 0.000 0.985 149 T CB 1.112 70.031 68.868 0.084 0.000 1.114 149 T HN 0.137 nan 8.240 nan 0.000 0.548 180 Q N 0.272 120.057 119.800 -0.026 0.000 2.152 180 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 180 Q C 2.081 178.048 176.000 -0.054 0.000 0.985 180 Q CA 2.058 57.821 55.803 -0.067 0.000 0.863 180 Q CB -0.699 27.931 28.738 -0.181 0.000 0.904 180 Q HN 0.372 nan 8.270 nan 0.000 0.422 181 L N -0.737 120.456 121.223 -0.049 0.000 2.005 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 181 L C 1.766 178.619 176.870 -0.028 0.000 1.072 181 L CA 1.822 56.666 54.840 0.007 0.000 0.744 181 L CB -1.003 41.058 42.059 0.003 0.000 0.895 181 L HN 0.260 nan 8.230 nan 0.000 0.433 182 Y N 0.688 121.016 120.300 0.046 0.000 2.114 182 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 182 Y C 2.542 178.425 175.900 -0.029 0.000 1.165 182 Y CA 1.682 59.786 58.100 0.007 0.000 1.148 182 Y CB -1.104 37.374 38.460 0.030 0.000 0.972 182 Y HN 0.255 nan 8.280 nan 0.000 0.504 183 K N 0.008 120.485 120.400 0.128 0.000 2.020 183 K HA -0.270 4.049 4.320 -0.000 0.000 0.212 183 K C 2.148 178.728 176.600 -0.034 0.000 1.050 183 K CA 2.028 58.342 56.287 0.046 0.000 0.929 183 K CB -0.397 32.124 32.500 0.036 0.000 0.714 183 K HN 0.422 nan 8.250 nan 0.000 0.443 184 Q N 0.558 120.308 119.800 -0.084 0.000 2.030 184 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 184 Q C 2.218 178.053 176.000 -0.276 0.000 0.986 184 Q CA 1.650 57.306 55.803 -0.245 0.000 0.843 184 Q CB -0.262 28.351 28.738 -0.208 0.000 0.904 184 Q HN 0.344 nan 8.270 nan 0.000 0.420 185 I N 0.302 120.763 120.570 -0.182 0.000 2.248 185 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 185 I C 2.083 178.103 176.117 -0.162 0.000 1.107 185 I CA 0.885 62.082 61.300 -0.172 0.000 1.373 185 I CB -0.234 37.738 38.000 -0.047 0.000 1.055 185 I HN 0.344 nan 8.210 nan 0.000 0.418 186 M N -0.408 119.126 119.600 -0.110 0.000 2.492 186 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 186 M C 2.235 178.467 176.300 -0.114 0.000 1.090 186 M CA 0.970 56.203 55.300 -0.112 0.000 1.110 186 M CB -0.757 31.834 32.600 -0.015 0.000 1.407 186 M HN 0.108 nan 8.290 nan 0.000 0.470 187 V N -0.186 119.642 119.914 -0.143 0.000 2.548 187 V HA -0.092 4.027 4.120 -0.000 0.000 0.249 187 V C 2.388 178.395 176.094 -0.146 0.000 1.055 187 V CA 1.812 64.031 62.300 -0.135 0.000 1.065 187 V CB -1.261 30.425 31.823 -0.228 0.000 0.681 187 V HN 0.527 nan 8.190 nan 0.000 0.462 188 G N -0.918 107.764 108.800 -0.196 0.000 2.848 188 G HA2 0.005 3.965 3.960 -0.000 0.000 0.208 188 G HA3 0.005 3.965 3.960 -0.000 0.000 0.208 188 G C 1.272 176.080 174.900 -0.154 0.000 1.152 188 G CA 0.933 45.935 45.100 -0.163 0.000 0.789 188 G HN 0.407 nan 8.290 nan 0.000 0.531 189 V N -1.292 118.491 119.914 -0.218 0.000 3.013 189 V HA 0.334 4.454 4.120 -0.000 0.000 0.238 189 V C 1.568 177.420 176.094 -0.404 0.000 1.161 189 V CA 0.727 62.790 62.300 -0.396 0.000 1.170 189 V CB -0.144 31.306 31.823 -0.622 0.000 0.917 189 V HN 0.362 nan 8.190 nan 0.000 0.478 190 F N -0.893 119.029 119.950 -0.047 0.000 2.746 190 F HA 0.284 4.811 4.527 -0.000 0.000 0.320 190 F C 1.494 177.258 175.800 -0.061 0.000 1.097 190 F CA 0.245 58.213 58.000 -0.053 0.000 1.195 190 F CB 0.733 39.694 39.000 -0.066 0.000 1.056 190 F HN 0.063 nan 8.300 nan 0.000 0.562 191 E N 0.164 120.428 120.200 0.108 0.000 5.052 191 E HA -0.292 4.057 4.350 -0.000 0.000 0.167 191 E C 0.132 176.723 176.600 -0.015 0.000 1.146 191 E CA 1.529 57.978 56.400 0.081 0.000 2.262 191 E CB -0.771 29.011 29.700 0.138 0.000 1.785 191 E HN 0.363 nan 8.360 nan 0.000 0.455 192 R N 0.491 120.923 120.500 -0.113 0.000 2.502 192 R HA 0.544 4.884 4.340 -0.000 0.000 0.298 192 R C -0.694 175.544 176.300 -0.102 0.000 1.018 192 R CA -0.296 55.572 56.100 -0.386 0.000 0.899 192 R CB 2.498 32.065 30.300 -1.220 0.000 1.181 192 R HN 0.080 nan 8.270 nan 0.000 0.444 193 V N -0.273 119.802 119.914 0.267 0.000 3.130 193 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 193 V C -1.274 175.072 176.094 0.420 0.000 1.158 193 V CA -1.050 61.428 62.300 0.297 0.000 1.029 193 V CB 1.912 33.812 31.823 0.128 0.000 1.057 193 V HN 0.800 nan 8.190 nan 0.000 0.436 194 Y N -0.958 119.426 120.300 0.140 0.000 2.670 194 Y HA 0.911 5.461 4.550 -0.000 0.000 0.334 194 Y C -0.908 174.998 175.900 0.010 0.000 1.185 194 Y CA -0.764 57.366 58.100 0.050 0.000 1.053 194 Y CB 1.884 40.315 38.460 -0.048 0.000 1.298 194 Y HN 0.978 nan 8.280 nan 0.000 0.459 195 E N 0.869 121.227 120.200 0.263 0.000 2.372 195 E HA 0.626 4.976 4.350 -0.000 0.000 0.279 195 E C -2.299 174.404 176.600 0.170 0.000 0.946 195 E CA -0.970 55.478 56.400 0.081 0.000 0.769 195 E CB 2.847 32.531 29.700 -0.027 0.000 1.230 195 E HN 0.658 nan 8.360 nan 0.000 0.442 196 V N 2.586 122.570 119.914 0.117 0.000 2.325 196 V HA 0.788 4.908 4.120 -0.000 0.000 0.280 196 V C -0.543 175.570 176.094 0.031 0.000 1.016 196 V CA -0.141 62.191 62.300 0.053 0.000 0.818 196 V CB 0.683 32.563 31.823 0.095 0.000 1.019 196 V HN 0.701 nan 8.190 nan 0.000 0.434 197 A N 6.761 129.566 122.820 -0.026 0.000 2.556 197 A HA 1.019 5.339 4.320 -0.000 0.000 0.294 197 A C -3.193 174.303 177.584 -0.147 0.000 1.091 197 A CA -1.729 50.288 52.037 -0.033 0.000 0.704 197 A CB 2.247 21.256 19.000 0.015 0.000 1.300 197 A HN 0.527 nan 8.150 nan 0.000 0.406 198 P HA 0.507 nan 4.420 nan 0.000 0.275 198 P C -0.664 176.342 177.300 -0.491 0.000 1.228 198 P CA -0.112 62.763 63.100 -0.375 0.000 0.786 198 P CB 1.064 32.560 31.700 -0.340 0.000 0.927 199 V N 1.439 120.863 119.914 -0.816 0.000 3.167 199 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 199 V C -0.940 174.693 176.094 -0.769 0.000 1.207 199 V CA -0.471 61.430 62.300 -0.665 0.000 1.059 199 V CB 1.765 33.231 31.823 -0.594 0.000 1.079 199 V HN 0.609 nan 8.190 nan 0.000 0.446 214 Y N 1.948 122.095 120.300 -0.254 0.000 2.638 214 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 214 Y C -1.730 174.075 175.900 -0.158 0.000 1.084 214 Y CA -1.432 56.575 58.100 -0.155 0.000 1.068 214 Y CB 0.991 39.396 38.460 -0.091 0.000 1.294 214 Y HN 0.356 nan 8.280 nan 0.000 0.480 215 L N 2.546 123.725 121.223 -0.074 0.000 2.265 215 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 215 L C -0.325 176.482 176.870 -0.106 0.000 1.058 215 L CA 0.170 54.918 54.840 -0.154 0.000 0.809 215 L CB 1.079 43.101 42.059 -0.061 0.000 1.179 215 L HN 0.717 nan 8.230 nan 0.000 0.429 216 S N 5.618 121.179 115.700 -0.233 0.000 2.449 216 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 216 S C -0.708 173.819 174.600 -0.121 0.000 1.096 216 S CA -0.703 57.434 58.200 -0.105 0.000 1.095 216 S CB 0.520 63.624 63.200 -0.160 0.000 1.007 216 S HN 0.571 nan 8.310 nan 0.000 0.474 217 L N 4.599 125.729 121.223 -0.153 0.000 2.272 217 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 217 L C -0.969 175.842 176.870 -0.098 0.000 1.045 217 L CA -0.712 53.918 54.840 -0.350 0.000 0.842 217 L CB 0.803 42.316 42.059 -0.909 0.000 1.224 217 L HN 0.534 nan 8.230 nan 0.000 0.430 218 D N 2.542 122.958 120.400 0.028 0.000 2.193 218 D HA 0.507 5.147 4.640 -0.000 0.000 0.244 218 D C -0.423 175.908 176.300 0.052 0.000 1.064 218 D CA -0.160 53.859 54.000 0.032 0.000 0.845 218 D CB 2.516 43.338 40.800 0.036 0.000 1.148 218 D HN 0.030 nan 8.370 nan 0.000 0.464 219 V N 1.638 121.418 119.914 -0.224 0.000 2.715 219 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 219 V C -0.347 175.650 176.094 -0.163 0.000 1.054 219 V CA -0.736 61.391 62.300 -0.288 0.000 0.928 219 V CB 1.941 33.275 31.823 -0.816 0.000 1.007 219 V HN 0.480 nan 8.190 nan 0.000 0.437 220 E N 3.692 123.948 120.200 0.094 0.000 2.349 220 E HA 0.610 4.960 4.350 -0.000 0.000 0.290 220 E C -1.033 175.718 176.600 0.252 0.000 0.901 220 E CA -0.410 56.078 56.400 0.147 0.000 0.800 220 E CB 1.514 31.267 29.700 0.089 0.000 1.303 220 E HN 0.759 nan 8.360 nan 0.000 0.397 221 M N 1.920 121.668 119.600 0.246 0.000 2.591 221 M HA 0.914 5.394 4.480 -0.000 0.000 0.306 221 M C -0.095 176.286 176.300 0.133 0.000 1.190 221 M CA -0.896 54.515 55.300 0.185 0.000 0.889 221 M CB 2.139 34.895 32.600 0.259 0.000 1.728 221 M HN 0.432 nan 8.290 nan 0.000 0.458 222 G N 0.473 109.316 108.800 0.072 0.000 2.601 222 G HA2 0.709 4.669 3.960 -0.000 0.000 0.317 222 G HA3 0.709 4.669 3.960 -0.000 0.000 0.317 222 G C -0.751 174.201 174.900 0.086 0.000 1.246 222 G CA -1.015 44.083 45.100 -0.003 0.000 1.012 222 G HN 0.887 nan 8.290 nan 0.000 0.494 223 F N -1.501 118.451 119.950 0.005 0.000 2.943 223 F HA -0.196 4.331 4.527 -0.000 0.000 0.258 223 F C 1.077 176.872 175.800 -0.009 0.000 0.995 223 F CA 0.714 58.703 58.000 -0.019 0.000 0.896 223 F CB -1.920 37.066 39.000 -0.024 0.000 0.821 223 F HN 0.569 nan 8.300 nan 0.000 0.828 224 I N -2.482 118.139 120.570 0.085 0.000 3.210 224 I HA 0.799 4.969 4.170 -0.000 0.000 0.316 224 I C 1.080 177.212 176.117 0.024 0.000 1.067 224 I CA -0.311 61.028 61.300 0.065 0.000 1.047 224 I CB 1.481 39.516 38.000 0.058 0.000 1.352 224 I HN -0.018 nan 8.210 nan 0.000 0.565 225 A N 0.908 123.733 122.820 0.009 0.000 1.909 225 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 225 A C 0.401 177.950 177.584 -0.059 0.000 1.247 225 A CA 1.216 53.245 52.037 -0.014 0.000 0.660 225 A CB -0.401 18.597 19.000 -0.004 0.000 0.910 225 A HN 0.979 nan 8.150 nan 0.000 0.465 226 D N -2.589 117.775 120.400 -0.059 0.000 2.851 226 D HA 0.044 4.684 4.640 -0.000 0.000 0.339 226 D C 0.304 176.572 176.300 -0.053 0.000 1.347 226 D CA 0.192 54.134 54.000 -0.096 0.000 0.888 226 D CB -0.228 40.518 40.800 -0.090 0.000 1.431 226 D HN 0.045 nan 8.370 nan 0.000 0.509 227 E N 0.130 120.305 120.200 -0.041 0.000 2.463 227 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 227 E C 1.016 177.543 176.600 -0.122 0.000 1.045 227 E CA 1.179 57.590 56.400 0.018 0.000 0.872 227 E CB 0.022 29.790 29.700 0.113 0.000 0.797 227 E HN 0.473 nan 8.360 nan 0.000 0.538 228 E N 1.730 121.854 120.200 -0.127 0.000 2.072 228 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 228 E C 1.262 177.773 176.600 -0.148 0.000 0.985 228 E CA 1.713 58.007 56.400 -0.176 0.000 0.801 228 E CB -0.175 29.456 29.700 -0.114 0.000 0.750 228 E HN 0.194 nan 8.360 nan 0.000 0.452 229 D N 0.121 120.484 120.400 -0.063 0.000 2.133 229 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 229 D C 1.937 178.243 176.300 0.011 0.000 0.997 229 D CA 1.245 55.243 54.000 -0.005 0.000 0.840 229 D CB -0.239 40.587 40.800 0.044 0.000 0.947 229 D HN 0.269 nan 8.370 nan 0.000 0.452 230 L N -0.410 120.818 121.223 0.008 0.000 2.027 230 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 230 L C 2.521 179.256 176.870 -0.225 0.000 1.074 230 L CA 0.886 55.775 54.840 0.081 0.000 0.745 230 L CB -0.386 41.845 42.059 0.286 0.000 0.898 230 L HN 0.035 nan 8.230 nan 0.000 0.433 231 M N -0.832 118.422 119.600 -0.577 0.000 2.159 231 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 231 M C 2.460 178.553 176.300 -0.344 0.000 1.063 231 M CA 1.621 56.434 55.300 -0.813 0.000 1.110 231 M CB -0.363 31.508 32.600 -1.215 0.000 1.374 231 M HN 0.145 nan 8.290 nan 0.000 0.411 232 R N 0.147 120.515 120.500 -0.219 0.000 2.066 232 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 232 R C 2.201 178.456 176.300 -0.074 0.000 1.131 232 R CA 1.216 57.251 56.100 -0.109 0.000 0.955 232 R CB -0.641 29.621 30.300 -0.062 0.000 0.851 232 R HN 0.250 nan 8.270 nan 0.000 0.432 233 L N 1.600 122.810 121.223 -0.022 0.000 2.079 233 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 233 L C 2.114 178.936 176.870 -0.079 0.000 1.081 233 L CA 1.866 56.735 54.840 0.048 0.000 0.752 233 L CB -0.374 41.811 42.059 0.211 0.000 0.896 233 L HN 0.177 nan 8.230 nan 0.000 0.433 234 E N -0.808 119.288 120.200 -0.173 0.000 2.152 234 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 234 E C 1.920 178.344 176.600 -0.293 0.000 0.983 234 E CA 0.992 57.229 56.400 -0.272 0.000 0.818 234 E CB 0.002 29.394 29.700 -0.513 0.000 0.758 234 E HN 0.663 nan 8.360 nan 0.000 0.467 235 E N 0.200 120.243 120.200 -0.262 0.000 2.077 235 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 235 E C 2.045 178.404 176.600 -0.402 0.000 0.989 235 E CA 0.939 57.122 56.400 -0.361 0.000 0.800 235 E CB -0.100 29.448 29.700 -0.253 0.000 0.746 235 E HN 0.283 nan 8.360 nan 0.000 0.452 236 A N 1.399 124.032 122.820 -0.311 0.000 1.898 236 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 236 A C 2.187 179.376 177.584 -0.659 0.000 1.181 236 A CA 0.930 52.769 52.037 -0.331 0.000 0.620 236 A CB -0.538 18.386 19.000 -0.127 0.000 0.819 236 A HN 0.209 nan 8.150 nan 0.000 0.442 237 L N -0.114 120.618 121.223 -0.818 0.000 2.012 237 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 237 L C 2.288 178.881 176.870 -0.462 0.000 1.073 237 L CA 1.760 56.084 54.840 -0.861 0.000 0.748 237 L CB -0.573 41.188 42.059 -0.497 0.000 0.891 237 L HN 0.401 nan 8.230 nan 0.000 0.431 238 L N -0.718 120.260 121.223 -0.408 0.000 2.046 238 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 238 L C 2.690 179.305 176.870 -0.425 0.000 1.077 238 L CA 1.219 55.815 54.840 -0.406 0.000 0.747 238 L CB -0.916 40.775 42.059 -0.613 0.000 0.896 238 L HN 0.409 nan 8.230 nan 0.000 0.432 239 A N 0.065 122.577 122.820 -0.512 0.000 1.892 239 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 239 A C 2.185 179.682 177.584 -0.145 0.000 1.188 239 A CA 2.214 53.980 52.037 -0.451 0.000 0.631 239 A CB -0.560 18.180 19.000 -0.434 0.000 0.822 239 A HN 0.435 nan 8.150 nan 0.000 0.447 240 E N -0.237 119.883 120.200 -0.134 0.000 2.072 240 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 240 E C 1.987 178.599 176.600 0.019 0.000 0.985 240 E CA 1.725 58.123 56.400 -0.003 0.000 0.801 240 E CB -0.385 29.336 29.700 0.034 0.000 0.750 240 E HN 0.630 nan 8.360 nan 0.000 0.452 241 M N -0.213 119.369 119.600 -0.030 0.000 2.149 241 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 241 M C 2.145 178.499 176.300 0.089 0.000 1.064 241 M CA 1.273 56.595 55.300 0.036 0.000 1.102 241 M CB -0.246 32.367 32.600 0.022 0.000 1.369 241 M HN 0.186 nan 8.290 nan 0.000 0.408 242 L N -0.699 120.573 121.223 0.081 0.000 2.072 242 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 242 L C 2.582 179.663 176.870 0.352 0.000 1.079 242 L CA 0.839 55.842 54.840 0.271 0.000 0.752 242 L CB -0.748 41.437 42.059 0.210 0.000 0.906 242 L HN 0.276 nan 8.230 nan 0.000 0.436 243 E N 0.381 120.714 120.200 0.222 0.000 2.033 243 E HA -0.302 4.047 4.350 -0.000 0.000 0.199 243 E C 1.990 178.665 176.600 0.124 0.000 1.011 243 E CA 1.683 58.186 56.400 0.170 0.000 0.815 243 E CB -0.115 29.669 29.700 0.140 0.000 0.755 243 E HN 0.345 nan 8.360 nan 0.000 0.451 244 E N 0.598 120.868 120.200 0.117 0.000 2.097 244 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 244 E C 1.816 178.474 176.600 0.097 0.000 1.000 244 E CA 1.539 57.996 56.400 0.095 0.000 0.804 244 E CB -0.302 29.454 29.700 0.094 0.000 0.740 244 E HN 0.246 nan 8.360 nan 0.000 0.454 245 A N -0.036 122.873 122.820 0.149 0.000 1.898 245 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 245 A C 2.113 179.730 177.584 0.055 0.000 1.181 245 A CA 1.322 53.456 52.037 0.162 0.000 0.620 245 A CB -0.682 18.513 19.000 0.325 0.000 0.819 245 A HN 0.344 nan 8.150 nan 0.000 0.442 246 L N 0.283 121.500 121.223 -0.010 0.000 2.191 246 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 246 L C 1.821 178.619 176.870 -0.120 0.000 1.103 246 L CA 1.586 56.290 54.840 -0.227 0.000 0.769 246 L CB -0.733 41.151 42.059 -0.293 0.000 0.908 246 L HN 0.372 nan 8.230 nan 0.000 0.438 247 N N -1.518 117.161 118.700 -0.035 0.000 2.245 247 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 247 N C 1.651 177.157 175.510 -0.007 0.000 1.036 247 N CA 1.756 54.794 53.050 -0.019 0.000 0.857 247 N CB -0.484 38.008 38.487 0.008 0.000 1.015 247 N HN 0.407 nan 8.380 nan 0.000 0.436 248 T N -2.719 111.843 114.554 0.014 0.000 3.107 248 T HA 0.500 4.850 4.350 -0.000 0.000 0.249 248 T C 0.796 175.509 174.700 0.023 0.000 1.096 248 T CA 0.204 62.317 62.100 0.022 0.000 1.012 248 T CB 0.237 69.127 68.868 0.037 0.000 0.977 248 T HN 0.134 nan 8.240 nan 0.000 0.527 249 A N -0.044 122.785 122.820 0.015 0.000 2.543 249 A HA 0.752 5.072 4.320 -0.000 0.000 0.279 249 A C 1.765 179.345 177.584 -0.007 0.000 0.917 249 A CA 0.097 52.147 52.037 0.022 0.000 1.036 249 A CB -0.365 18.668 19.000 0.056 0.000 1.227 249 A HN 0.419 nan 8.150 nan 0.000 0.503 250 G N 0.619 109.395 108.800 -0.039 0.000 2.459 250 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 250 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 250 G C 1.018 175.892 174.900 -0.043 0.000 1.183 250 G CA 1.475 46.531 45.100 -0.074 0.000 0.776 250 G HN 0.409 nan 8.290 nan 0.000 0.552 251 D N 0.749 121.137 120.400 -0.021 0.000 2.133 251 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 251 D C 2.512 178.812 176.300 0.001 0.000 0.997 251 D CA 1.267 55.261 54.000 -0.010 0.000 0.840 251 D CB -0.176 40.622 40.800 -0.003 0.000 0.947 251 D HN 0.327 nan 8.370 nan 0.000 0.452 252 E N 0.352 120.558 120.200 0.011 0.000 2.047 252 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 252 E C 2.323 178.946 176.600 0.039 0.000 0.987 252 E CA 0.298 56.713 56.400 0.025 0.000 0.799 252 E CB -0.224 29.497 29.700 0.036 0.000 0.752 252 E HN 0.331 nan 8.360 nan 0.000 0.449 253 I N 0.459 121.054 120.570 0.041 0.000 2.264 253 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 253 I C 2.247 178.394 176.117 0.049 0.000 1.111 253 I CA 1.245 62.587 61.300 0.070 0.000 1.382 253 I CB -0.155 37.853 38.000 0.014 0.000 1.060 253 I HN 0.033 nan 8.210 nan 0.000 0.418 254 R N -0.093 120.413 120.500 0.010 0.000 2.119 254 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 254 R C 2.177 178.487 176.300 0.016 0.000 1.088 254 R CA 0.701 56.805 56.100 0.007 0.000 0.984 254 R CB -0.234 30.058 30.300 -0.013 0.000 0.884 254 R HN 0.202 nan 8.270 nan 0.000 0.447 255 L N 0.748 121.981 121.223 0.016 0.000 2.191 255 L HA -0.074 4.265 4.340 -0.000 0.000 0.212 255 L C 1.433 178.316 176.870 0.022 0.000 1.103 255 L CA 1.704 56.553 54.840 0.015 0.000 0.769 255 L CB -0.024 42.041 42.059 0.011 0.000 0.908 255 L HN 0.139 nan 8.230 nan 0.000 0.438 256 L N -0.707 120.538 121.223 0.036 0.000 2.567 256 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 256 L C 1.389 178.287 176.870 0.047 0.000 1.119 256 L CA 0.430 55.295 54.840 0.042 0.000 0.871 256 L CB -0.543 41.550 42.059 0.056 0.000 1.036 256 L HN 0.442 nan 8.230 nan 0.000 0.459 257 G N 1.262 110.091 108.800 0.048 0.000 2.273 257 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 257 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 257 G C 0.357 175.299 174.900 0.070 0.000 1.047 257 G CA 0.256 45.385 45.100 0.048 0.000 0.869 257 G HN 0.489 nan 8.290 nan 0.000 0.502 258 A N 0.108 122.992 122.820 0.106 0.000 2.371 258 A HA 0.773 5.092 4.320 -0.000 0.000 0.257 258 A C 0.955 178.648 177.584 0.182 0.000 1.089 258 A CA 0.764 52.887 52.037 0.143 0.000 0.794 258 A CB 0.436 19.557 19.000 0.202 0.000 1.029 258 A HN 1.759 nan 8.150 nan 0.000 0.488 259 T N 0.229 114.876 114.554 0.154 0.000 2.743 259 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 259 T C -0.139 174.715 174.700 0.258 0.000 0.945 259 T CA -0.411 61.796 62.100 0.177 0.000 1.030 259 T CB 0.484 69.408 68.868 0.094 0.000 0.912 259 T HN 0.602 nan 8.240 nan 0.000 0.483 260 W N 4.455 125.799 121.300 0.074 0.000 2.238 260 W HA 0.271 4.931 4.660 -0.000 0.000 0.321 260 W C -2.115 174.485 176.519 0.134 0.000 1.293 260 W CA -1.934 55.476 57.345 0.109 0.000 1.204 260 W CB 0.802 30.324 29.460 0.104 0.000 1.167 260 W HN 0.577 nan 8.180 nan 0.000 0.553 261 P HA 0.010 nan 4.420 nan 0.000 0.273 261 P C -0.536 176.875 177.300 0.185 0.000 1.250 261 P CA -0.149 62.961 63.100 0.017 0.000 0.793 261 P CB 0.510 32.199 31.700 -0.019 0.000 1.011 262 S N 0.216 116.069 115.700 0.255 0.000 2.576 262 S HA 0.129 4.599 4.470 -0.000 0.000 0.272 262 S C -0.015 174.819 174.600 0.390 0.000 1.352 262 S CA -0.566 57.823 58.200 0.316 0.000 1.021 262 S CB -0.217 63.150 63.200 0.278 0.000 0.887 262 S HN 0.316 nan 8.310 nan 0.000 0.542 263 F N 2.547 122.584 119.950 0.145 0.000 2.538 263 F HA 0.339 4.866 4.527 -0.000 0.000 0.371 263 F C -2.132 173.570 175.800 -0.164 0.000 1.087 263 F CA -2.078 55.934 58.000 0.021 0.000 1.250 263 F CB 0.290 39.299 39.000 0.015 0.000 1.110 263 F HN 0.388 nan 8.300 nan 0.000 0.570 264 P HA 0.041 nan 4.420 nan 0.000 0.241 264 P C -1.393 175.433 177.300 -0.791 0.000 1.760 264 P CA 0.331 62.679 63.100 -1.254 0.000 1.081 264 P CB -0.074 30.700 31.700 -1.544 0.000 1.975 265 Q N 1.242 120.835 119.800 -0.345 0.000 2.309 265 Q HA 0.230 4.570 4.340 -0.000 0.000 0.273 265 Q C -0.900 175.057 176.000 -0.072 0.000 1.040 265 Q CA -0.608 55.134 55.803 -0.102 0.000 0.834 265 Q CB 1.329 30.197 28.738 0.218 0.000 1.345 265 Q HN 0.080 nan 8.270 nan 0.000 0.414 266 D N 2.399 122.753 120.400 -0.078 0.000 2.699 266 D HA -0.192 4.448 4.640 -0.000 0.000 0.239 266 D C -0.425 175.799 176.300 -0.126 0.000 1.136 266 D CA 0.974 54.929 54.000 -0.076 0.000 0.668 266 D CB -1.076 39.699 40.800 -0.042 0.000 1.060 266 D HN 0.534 nan 8.370 nan 0.000 0.429 267 I N 0.488 120.964 120.570 -0.156 0.000 2.683 267 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 267 I C -1.509 174.485 176.117 -0.204 0.000 1.175 267 I CA -1.277 59.899 61.300 -0.206 0.000 1.429 267 I CB 0.090 37.868 38.000 -0.370 0.000 1.371 267 I HN -0.225 nan 8.210 nan 0.000 0.569 268 P HA 0.104 nan 4.420 nan 0.000 0.264 268 P C -0.928 176.203 177.300 -0.281 0.000 1.183 268 P CA 0.155 62.877 63.100 -0.630 0.000 0.763 268 P CB 0.399 31.408 31.700 -1.152 0.000 0.807 269 R N 2.490 122.864 120.500 -0.211 0.000 2.437 269 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 269 R C -0.981 175.321 176.300 0.003 0.000 0.955 269 R CA -0.844 55.247 56.100 -0.016 0.000 0.851 269 R CB 1.001 31.295 30.300 -0.009 0.000 1.161 269 R HN 0.313 nan 8.270 nan 0.000 0.446 270 L N 1.871 123.133 121.223 0.066 0.000 2.365 270 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 270 L C 0.312 177.201 176.870 0.032 0.000 1.000 270 L CA -0.375 54.514 54.840 0.082 0.000 0.819 270 L CB 2.119 44.260 42.059 0.137 0.000 1.284 270 L HN 0.691 nan 8.230 nan 0.000 0.418 271 T N -2.066 112.495 114.554 0.013 0.000 2.899 271 T HA 0.095 4.445 4.350 -0.000 0.000 0.295 271 T C 1.318 175.987 174.700 -0.053 0.000 1.033 271 T CA -0.070 62.017 62.100 -0.021 0.000 1.084 271 T CB 0.488 69.355 68.868 -0.001 0.000 0.979 271 T HN 0.683 nan 8.240 nan 0.000 0.532 272 H N 2.046 120.985 119.070 -0.218 0.000 2.353 272 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 272 H C 2.087 177.357 175.328 -0.096 0.000 1.103 272 H CA 2.119 58.022 56.048 -0.242 0.000 1.293 272 H CB -0.465 29.087 29.762 -0.351 0.000 1.372 272 H HN 0.834 nan 8.280 nan 0.000 0.501 273 A N 1.086 123.856 122.820 -0.083 0.000 1.877 273 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 273 A C 2.372 179.890 177.584 -0.109 0.000 1.186 273 A CA 1.589 53.569 52.037 -0.095 0.000 0.620 273 A CB -0.547 18.452 19.000 -0.002 0.000 0.822 273 A HN 0.612 nan 8.150 nan 0.000 0.443 274 E N -0.320 119.842 120.200 -0.063 0.000 2.118 274 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 274 E C 2.269 178.822 176.600 -0.079 0.000 0.992 274 E CA 1.036 57.412 56.400 -0.040 0.000 0.804 274 E CB -0.277 29.431 29.700 0.015 0.000 0.741 274 E HN 0.630 nan 8.360 nan 0.000 0.458 275 A N 1.400 124.154 122.820 -0.111 0.000 1.898 275 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 275 A C 2.029 179.508 177.584 -0.175 0.000 1.181 275 A CA 1.322 53.278 52.037 -0.134 0.000 0.620 275 A CB -0.292 18.645 19.000 -0.105 0.000 0.819 275 A HN 0.035 nan 8.150 nan 0.000 0.442 276 K N -0.577 119.677 120.400 -0.243 0.000 2.103 276 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 276 K C 2.330 178.858 176.600 -0.120 0.000 1.048 276 K CA 1.501 57.663 56.287 -0.209 0.000 0.930 276 K CB -0.140 32.187 32.500 -0.288 0.000 0.716 276 K HN 0.453 nan 8.250 nan 0.000 0.444 277 R N 0.489 120.921 120.500 -0.113 0.000 2.062 277 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 277 R C 2.280 178.521 176.300 -0.098 0.000 1.128 277 R CA 1.130 57.181 56.100 -0.081 0.000 0.960 277 R CB -0.151 30.112 30.300 -0.061 0.000 0.855 277 R HN 0.167 nan 8.270 nan 0.000 0.432 278 I N 1.088 121.568 120.570 -0.150 0.000 2.127 278 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 278 I C 2.235 178.229 176.117 -0.206 0.000 1.075 278 I CA 1.370 62.525 61.300 -0.242 0.000 1.334 278 I CB -0.333 37.380 38.000 -0.480 0.000 1.040 278 I HN 0.232 nan 8.210 nan 0.000 0.405 279 L N 0.614 121.739 121.223 -0.164 0.000 2.043 279 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 279 L C 2.641 179.512 176.870 0.002 0.000 1.075 279 L CA 1.629 56.429 54.840 -0.067 0.000 0.752 279 L CB -0.575 41.483 42.059 -0.001 0.000 0.891 279 L HN 0.274 nan 8.230 nan 0.000 0.432 280 K N 0.417 120.806 120.400 -0.019 0.000 1.980 280 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 280 K C 1.922 178.512 176.600 -0.017 0.000 1.043 280 K CA 1.503 57.785 56.287 -0.009 0.000 0.938 280 K CB -0.025 32.461 32.500 -0.024 0.000 0.724 280 K HN 0.261 nan 8.250 nan 0.000 0.438 281 E N -0.125 120.056 120.200 -0.033 0.000 2.216 281 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 281 E C 1.527 178.113 176.600 -0.023 0.000 0.988 281 E CA 0.908 57.292 56.400 -0.026 0.000 0.834 281 E CB 0.310 29.994 29.700 -0.028 0.000 0.772 281 E HN 0.436 nan 8.360 nan 0.000 0.479 282 E N -0.261 119.917 120.200 -0.037 0.000 2.434 282 E HA 0.114 4.464 4.350 -0.000 0.000 0.207 282 E C 1.444 178.038 176.600 -0.010 0.000 0.929 282 E CA 0.135 56.520 56.400 -0.024 0.000 1.001 282 E CB 0.636 30.313 29.700 -0.038 0.000 1.016 282 E HN 0.150 nan 8.360 nan 0.000 0.502 283 L N -0.425 120.791 121.223 -0.012 0.000 2.858 283 L HA 0.343 4.683 4.340 -0.000 0.000 0.251 283 L C 1.116 178.023 176.870 0.061 0.000 1.149 283 L CA 0.090 54.942 54.840 0.019 0.000 0.955 283 L CB 0.609 42.666 42.059 -0.002 0.000 1.289 283 L HN 0.143 nan 8.230 nan 0.000 0.542 284 G N 0.941 109.767 108.800 0.043 0.000 2.321 284 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.287 284 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.287 284 G C -0.092 174.853 174.900 0.075 0.000 1.018 284 G CA 0.449 45.573 45.100 0.040 0.000 0.855 284 G HN 0.496 nan 8.290 nan 0.000 0.507 285 Y N 0.789 121.069 120.300 -0.033 0.000 2.587 285 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 285 Y C -2.165 173.717 175.900 -0.030 0.000 0.980 285 Y CA -2.802 55.281 58.100 -0.028 0.000 1.272 285 Y CB 1.635 40.078 38.460 -0.029 0.000 1.094 285 Y HN 0.049 nan 8.280 nan 0.000 0.503 286 P HA -0.014 nan 4.420 nan 0.000 0.262 286 P C -0.916 176.266 177.300 -0.197 0.000 1.199 286 P CA 0.334 63.322 63.100 -0.186 0.000 0.763 286 P CB 0.973 32.554 31.700 -0.198 0.000 0.790 287 V N 3.784 123.690 119.914 -0.014 0.000 2.715 287 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 287 V C 0.525 176.650 176.094 0.051 0.000 1.054 287 V CA -0.261 62.084 62.300 0.075 0.000 0.928 287 V CB 1.822 33.734 31.823 0.150 0.000 1.007 287 V HN 0.659 nan 8.190 nan 0.000 0.437 288 G N 2.759 111.608 108.800 0.082 0.000 2.582 288 G HA2 0.218 4.178 3.960 -0.000 0.000 0.232 288 G HA3 0.218 4.178 3.960 -0.000 0.000 0.232 288 G C 0.275 175.260 174.900 0.142 0.000 1.458 288 G CA 0.382 45.531 45.100 0.081 0.000 1.062 288 G HN 0.744 nan 8.290 nan 0.000 0.566 289 Q N -1.318 118.561 119.800 0.132 0.000 2.311 289 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 289 Q C -0.213 175.907 176.000 0.200 0.000 0.954 289 Q CA 0.773 56.677 55.803 0.168 0.000 0.885 289 Q CB 0.104 28.889 28.738 0.078 0.000 0.963 289 Q HN 0.479 nan 8.270 nan 0.000 0.471 290 D N -1.066 119.441 120.400 0.179 0.000 2.646 290 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 290 D C -1.133 175.293 176.300 0.210 0.000 1.099 290 D CA -0.515 53.589 54.000 0.173 0.000 0.849 290 D CB 1.128 41.961 40.800 0.055 0.000 1.448 290 D HN 0.087 nan 8.370 nan 0.000 0.489 291 L N 2.552 123.932 121.223 0.262 0.000 2.410 291 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 291 L C 0.858 177.806 176.870 0.130 0.000 1.152 291 L CA -0.444 54.522 54.840 0.210 0.000 0.855 291 L CB 0.753 42.958 42.059 0.243 0.000 1.129 291 L HN 0.438 nan 8.230 nan 0.000 0.463 292 S N 0.936 116.707 115.700 0.119 0.000 2.632 292 S HA 0.090 4.560 4.470 -0.000 0.000 0.271 292 S C 0.928 175.551 174.600 0.038 0.000 1.260 292 S CA -0.695 57.555 58.200 0.083 0.000 1.010 292 S CB 1.670 64.942 63.200 0.120 0.000 0.965 292 S HN 0.779 nan 8.310 nan 0.000 0.534 293 E N 0.617 120.826 120.200 0.016 0.000 2.147 293 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 293 E C 1.638 178.213 176.600 -0.041 0.000 1.005 293 E CA 1.914 58.306 56.400 -0.013 0.000 0.810 293 E CB -0.225 29.463 29.700 -0.021 0.000 0.736 293 E HN 0.836 nan 8.360 nan 0.000 0.460 294 E N 0.363 120.543 120.200 -0.034 0.000 2.106 294 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 294 E C 1.773 178.218 176.600 -0.257 0.000 0.984 294 E CA 1.539 57.879 56.400 -0.100 0.000 0.806 294 E CB -0.348 29.345 29.700 -0.012 0.000 0.750 294 E HN 0.371 nan 8.360 nan 0.000 0.458 295 A N 0.740 123.420 122.820 -0.234 0.000 1.873 295 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 295 A C 2.051 179.537 177.584 -0.163 0.000 1.186 295 A CA 1.694 53.546 52.037 -0.307 0.000 0.616 295 A CB -0.640 18.323 19.000 -0.061 0.000 0.823 295 A HN 0.375 nan 8.150 nan 0.000 0.442 296 E N -0.731 119.429 120.200 -0.067 0.000 2.153 296 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 296 E C 2.235 178.803 176.600 -0.054 0.000 0.988 296 E CA 1.070 57.457 56.400 -0.022 0.000 0.811 296 E CB -0.182 29.526 29.700 0.013 0.000 0.746 296 E HN 0.582 nan 8.360 nan 0.000 0.466 297 R N 0.453 120.898 120.500 -0.092 0.000 2.081 297 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 297 R C 1.971 178.213 176.300 -0.097 0.000 1.131 297 R CA 1.012 57.050 56.100 -0.102 0.000 0.960 297 R CB -0.007 30.226 30.300 -0.112 0.000 0.856 297 R HN 0.092 nan 8.270 nan 0.000 0.436 298 L N 0.609 121.752 121.223 -0.134 0.000 2.044 298 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 298 L C 2.227 179.083 176.870 -0.023 0.000 1.075 298 L CA 1.403 56.176 54.840 -0.111 0.000 0.747 298 L CB -0.730 41.199 42.059 -0.216 0.000 0.903 298 L HN 0.221 nan 8.230 nan 0.000 0.435 299 L N -0.965 120.244 121.223 -0.024 0.000 2.127 299 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 299 L C 2.442 179.399 176.870 0.146 0.000 1.089 299 L CA 1.268 56.150 54.840 0.070 0.000 0.757 299 L CB -1.114 40.976 42.059 0.051 0.000 0.899 299 L HN 0.430 nan 8.230 nan 0.000 0.434 300 G N -0.228 108.605 108.800 0.055 0.000 2.511 300 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 300 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 300 G C 1.347 176.267 174.900 0.033 0.000 1.218 300 G CA 0.685 45.799 45.100 0.024 0.000 0.788 300 G HN 0.412 nan 8.290 nan 0.000 0.560 301 E N -0.563 119.642 120.200 0.009 0.000 2.130 301 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 301 E C 2.066 178.690 176.600 0.041 0.000 0.998 301 E CA 1.179 57.580 56.400 0.002 0.000 0.806 301 E CB -0.308 29.384 29.700 -0.013 0.000 0.738 301 E HN 0.639 nan 8.360 nan 0.000 0.459 302 Y N 1.261 121.544 120.300 -0.029 0.000 2.114 302 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 302 Y C 2.370 178.266 175.900 -0.005 0.000 1.143 302 Y CA 1.707 59.788 58.100 -0.030 0.000 1.135 302 Y CB -0.277 38.171 38.460 -0.019 0.000 0.980 302 Y HN -0.001 nan 8.280 nan 0.000 0.499 303 A N 0.133 123.020 122.820 0.111 0.000 1.933 303 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 303 A C 2.103 179.745 177.584 0.097 0.000 1.175 303 A CA 1.905 54.065 52.037 0.205 0.000 0.628 303 A CB -0.702 18.519 19.000 0.368 0.000 0.814 303 A HN 0.449 nan 8.150 nan 0.000 0.444 304 K N 0.087 120.501 120.400 0.022 0.000 2.209 304 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 304 K C 1.840 178.407 176.600 -0.054 0.000 1.048 304 K CA 1.840 58.125 56.287 -0.004 0.000 0.940 304 K CB -0.089 32.391 32.500 -0.033 0.000 0.729 304 K HN 0.499 nan 8.250 nan 0.000 0.451 305 E N 0.001 120.113 120.200 -0.146 0.000 2.102 305 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 305 E C 1.974 178.393 176.600 -0.302 0.000 0.971 305 E CA 1.008 57.291 56.400 -0.194 0.000 0.821 305 E CB -0.135 29.447 29.700 -0.198 0.000 0.777 305 E HN 0.274 nan 8.360 nan 0.000 0.460 306 R N -1.082 119.092 120.500 -0.543 0.000 2.119 306 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 306 R C 0.862 176.739 176.300 -0.706 0.000 1.088 306 R CA 1.334 56.942 56.100 -0.819 0.000 0.984 306 R CB -0.017 29.387 30.300 -1.494 0.000 0.884 306 R HN 0.295 nan 8.270 nan 0.000 0.447 307 W N -0.958 120.266 121.300 -0.127 0.000 2.555 307 W HA 0.356 5.016 4.660 -0.000 0.000 0.324 307 W C 0.595 177.098 176.519 -0.026 0.000 0.973 307 W CA 0.330 57.642 57.345 -0.055 0.000 1.481 307 W CB 0.443 29.885 29.460 -0.029 0.000 1.064 307 W HN 0.345 nan 8.180 nan 0.000 0.543 308 G N 2.125 111.006 108.800 0.134 0.000 2.249 308 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 308 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 308 G C 0.059 175.042 174.900 0.138 0.000 1.036 308 G CA 0.885 46.043 45.100 0.097 0.000 0.824 308 G HN 0.164 nan 8.290 nan 0.000 0.504 309 S N -0.712 115.097 115.700 0.181 0.000 2.437 309 S HA 0.536 5.005 4.470 -0.000 0.000 0.305 309 S C 0.763 175.423 174.600 0.101 0.000 1.109 309 S CA -0.402 57.910 58.200 0.188 0.000 1.099 309 S CB 1.121 64.445 63.200 0.206 0.000 1.004 309 S HN 0.140 nan 8.310 nan 0.000 0.475 310 D N 3.538 123.951 120.400 0.022 0.000 2.336 310 D HA 0.132 4.772 4.640 -0.000 0.000 0.229 310 D C -0.804 175.249 176.300 -0.413 0.000 1.061 310 D CA 0.478 54.329 54.000 -0.248 0.000 0.875 310 D CB 0.163 40.760 40.800 -0.337 0.000 0.904 310 D HN 0.543 nan 8.370 nan 0.000 0.525 311 W N 0.456 121.773 121.300 0.029 0.000 2.819 311 W HA 0.541 5.201 4.660 -0.000 0.000 0.337 311 W C -0.615 175.825 176.519 -0.131 0.000 1.077 311 W CA -1.021 56.281 57.345 -0.073 0.000 1.226 311 W CB 1.339 30.657 29.460 -0.237 0.000 1.419 311 W HN -0.337 nan 8.180 nan 0.000 0.502 312 L N 2.963 124.215 121.223 0.049 0.000 2.493 312 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 312 L C -1.977 174.900 176.870 0.012 0.000 0.954 312 L CA -0.975 53.875 54.840 0.017 0.000 0.844 312 L CB 1.010 43.137 42.059 0.112 0.000 1.302 312 L HN 0.252 nan 8.230 nan 0.000 0.405 313 F N 4.702 124.679 119.950 0.046 0.000 2.404 313 F HA 0.594 5.120 4.527 -0.000 0.000 0.354 313 F C 0.002 175.840 175.800 0.064 0.000 1.122 313 F CA -0.772 57.261 58.000 0.055 0.000 1.080 313 F CB 1.872 40.850 39.000 -0.037 0.000 1.131 313 F HN 0.147 nan 8.300 nan 0.000 0.471 314 V N 3.847 123.980 119.914 0.364 0.000 2.328 314 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 314 V C 0.088 176.236 176.094 0.089 0.000 1.021 314 V CA -0.644 61.754 62.300 0.164 0.000 0.838 314 V CB 1.114 33.027 31.823 0.151 0.000 0.999 314 V HN 0.844 nan 8.190 nan 0.000 0.447 315 T N 1.820 116.371 114.554 -0.004 0.000 2.948 315 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 315 T C 0.146 174.789 174.700 -0.096 0.000 1.019 315 T CA -0.784 61.321 62.100 0.008 0.000 1.013 315 T CB 1.341 70.213 68.868 0.007 0.000 1.117 315 T HN 0.454 nan 8.240 nan 0.000 0.533 316 R N 0.085 120.587 120.500 0.003 0.000 3.144 316 R HA -0.134 4.206 4.340 -0.000 0.000 0.255 316 R C -1.228 175.047 176.300 -0.042 0.000 0.949 316 R CA 0.134 56.241 56.100 0.011 0.000 0.649 316 R CB -2.939 27.368 30.300 0.011 0.000 1.229 316 R HN 0.826 nan 8.270 nan 0.000 0.440 317 Y N 0.902 121.206 120.300 0.006 0.000 2.326 317 Y HA 0.227 4.777 4.550 -0.000 0.000 0.333 317 Y C -1.214 174.610 175.900 -0.128 0.000 1.240 317 Y CA -1.861 56.163 58.100 -0.127 0.000 1.365 317 Y CB 0.476 38.847 38.460 -0.149 0.000 1.289 317 Y HN 0.130 nan 8.280 nan 0.000 0.548 318 P HA 0.096 nan 4.420 nan 0.000 0.268 318 P C 0.042 177.327 177.300 -0.025 0.000 1.205 318 P CA 0.047 63.130 63.100 -0.028 0.000 0.771 318 P CB 0.696 32.360 31.700 -0.061 0.000 0.858 319 R N 1.550 122.035 120.500 -0.025 0.000 2.117 319 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 319 R C 2.115 178.378 176.300 -0.061 0.000 1.143 319 R CA 2.195 58.268 56.100 -0.046 0.000 0.968 319 R CB -0.991 29.282 30.300 -0.045 0.000 0.863 319 R HN 0.608 nan 8.270 nan 0.000 0.444 320 S N 0.844 116.515 115.700 -0.048 0.000 2.400 320 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 320 S C 1.996 176.558 174.600 -0.063 0.000 1.025 320 S CA 1.371 59.543 58.200 -0.047 0.000 0.993 320 S CB -0.501 62.682 63.200 -0.030 0.000 0.808 320 S HN 0.323 nan 8.310 nan 0.000 0.478 321 V N -2.261 117.605 119.914 -0.080 0.000 3.514 321 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 321 V C 0.231 176.230 176.094 -0.157 0.000 1.346 321 V CA -0.584 61.651 62.300 -0.108 0.000 1.156 321 V CB -0.753 31.000 31.823 -0.116 0.000 1.029 321 V HN 0.138 nan 8.190 nan 0.000 0.428 322 R N 0.695 121.104 120.500 -0.152 0.000 2.807 322 R HA 0.644 4.984 4.340 -0.000 0.000 0.276 322 R C -2.957 173.193 176.300 -0.250 0.000 0.979 322 R CA -2.557 53.419 56.100 -0.206 0.000 0.928 322 R CB 1.332 31.523 30.300 -0.182 0.000 1.191 322 R HN 0.083 nan 8.270 nan 0.000 0.471 323 P HA -0.016 nan 4.420 nan 0.000 0.270 323 P C 0.722 177.687 177.300 -0.559 0.000 1.221 323 P CA 0.114 62.865 63.100 -0.582 0.000 0.788 323 P CB 0.206 31.137 31.700 -1.282 0.000 0.904 324 F N -0.068 119.577 119.950 -0.508 0.000 2.407 324 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 324 F C 1.648 177.269 175.800 -0.297 0.000 1.097 324 F CA 0.454 58.242 58.000 -0.353 0.000 1.422 324 F CB -1.453 37.347 39.000 -0.332 0.000 1.067 324 F HN 0.280 nan 8.300 nan 0.000 0.539 325 Y N 0.593 120.227 120.300 -1.110 0.000 2.529 325 Y HA 0.368 4.918 4.550 -0.000 0.000 0.290 325 Y C 0.298 175.999 175.900 -0.331 0.000 1.177 325 Y CA -1.104 56.524 58.100 -0.788 0.000 1.305 325 Y CB -1.995 35.960 38.460 -0.841 0.000 1.047 325 Y HN -0.128 nan 8.280 nan 0.000 0.522 326 T N 1.922 116.278 114.554 -0.331 0.000 2.870 326 T HA -0.018 4.331 4.350 -0.000 0.000 0.300 326 T C -0.759 173.926 174.700 -0.024 0.000 0.989 326 T CA -0.299 61.737 62.100 -0.107 0.000 1.139 326 T CB 0.031 68.793 68.868 -0.177 0.000 0.920 326 T HN 0.340 nan 8.240 nan 0.000 0.537 327 Y N 6.799 127.074 120.300 -0.042 0.000 2.729 327 Y HA 0.167 4.717 4.550 -0.000 0.000 0.331 327 Y C -1.938 173.943 175.900 -0.033 0.000 1.208 327 Y CA -1.591 56.487 58.100 -0.037 0.000 1.521 327 Y CB 0.451 38.907 38.460 -0.006 0.000 1.233 327 Y HN 0.418 nan 8.280 nan 0.000 0.539 328 P HA 0.203 nan 4.420 nan 0.000 0.284 328 P C -1.009 176.276 177.300 -0.025 0.000 1.258 328 P CA -0.393 62.644 63.100 -0.105 0.000 0.824 328 P CB 1.638 33.231 31.700 -0.177 0.000 1.038 329 E N 0.931 121.148 120.200 0.029 0.000 2.243 329 E HA 0.167 4.517 4.350 -0.000 0.000 0.260 329 E C 1.038 177.646 176.600 0.014 0.000 0.985 329 E CA -0.639 55.794 56.400 0.055 0.000 0.858 329 E CB 1.061 30.804 29.700 0.073 0.000 1.210 329 E HN 0.383 nan 8.360 nan 0.000 0.411 330 E N 0.639 120.852 120.200 0.022 0.000 2.158 330 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 330 E C 0.611 177.216 176.600 0.009 0.000 0.982 330 E CA 0.823 57.228 56.400 0.008 0.000 0.823 330 E CB -0.062 29.647 29.700 0.014 0.000 0.766 330 E HN 0.427 nan 8.360 nan 0.000 0.468 331 D N -0.528 119.882 120.400 0.018 0.000 2.323 331 D HA 0.128 4.768 4.640 -0.000 0.000 0.239 331 D C 1.170 177.480 176.300 0.017 0.000 1.129 331 D CA 0.590 54.601 54.000 0.018 0.000 0.865 331 D CB -0.095 40.719 40.800 0.023 0.000 0.913 331 D HN 0.170 nan 8.370 nan 0.000 0.517 332 G N -0.389 108.417 108.800 0.010 0.000 2.176 332 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 332 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 332 G C 0.639 175.545 174.900 0.011 0.000 0.979 332 G CA 0.687 45.791 45.100 0.006 0.000 0.641 332 G HN 0.769 nan 8.290 nan 0.000 0.530 333 T N -1.664 112.903 114.554 0.022 0.000 2.902 333 T HA 0.793 5.143 4.350 -0.000 0.000 0.287 333 T C 0.277 175.001 174.700 0.040 0.000 1.048 333 T CA 0.657 62.777 62.100 0.033 0.000 0.941 333 T CB 1.888 70.781 68.868 0.043 0.000 1.432 333 T HN 1.389 nan 8.240 nan 0.000 0.586 334 T N -1.829 112.764 114.554 0.064 0.000 2.900 334 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 334 T C -0.469 174.305 174.700 0.123 0.000 1.142 334 T CA -1.152 60.999 62.100 0.085 0.000 1.007 334 T CB 1.345 70.245 68.868 0.054 0.000 1.156 334 T HN 0.602 nan 8.240 nan 0.000 0.490 335 R N 2.121 122.720 120.500 0.165 0.000 3.641 335 R HA 0.389 4.729 4.340 -0.000 0.000 0.189 335 R C 0.330 176.732 176.300 0.171 0.000 1.706 335 R CA -0.221 55.971 56.100 0.152 0.000 1.311 335 R CB -0.527 29.847 30.300 0.122 0.000 1.330 335 R HN 0.826 nan 8.270 nan 0.000 0.727 336 S N 0.884 116.698 115.700 0.191 0.000 2.740 336 S HA 0.839 5.309 4.470 -0.000 0.000 0.300 336 S C -0.601 174.198 174.600 0.332 0.000 1.147 336 S CA -0.957 57.352 58.200 0.182 0.000 0.871 336 S CB 1.801 65.076 63.200 0.126 0.000 1.173 336 S HN 0.375 nan 8.310 nan 0.000 0.510 337 F N -1.766 118.283 119.950 0.166 0.000 2.744 337 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 337 F C -2.216 173.738 175.800 0.256 0.000 1.144 337 F CA -0.864 57.233 58.000 0.161 0.000 0.938 337 F CB 0.683 39.610 39.000 -0.122 0.000 1.292 337 F HN 0.489 nan 8.300 nan 0.000 0.444 338 D N 1.752 122.473 120.400 0.535 0.000 2.575 338 D HA 0.551 5.191 4.640 -0.000 0.000 0.236 338 D C -1.701 174.945 176.300 0.576 0.000 1.075 338 D CA -0.305 53.951 54.000 0.426 0.000 0.860 338 D CB 2.708 43.731 40.800 0.373 0.000 1.475 338 D HN 0.732 nan 8.370 nan 0.000 0.474 339 L N 2.361 123.867 121.223 0.473 0.000 2.280 339 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 339 L C -1.417 175.584 176.870 0.218 0.000 1.023 339 L CA -0.342 54.713 54.840 0.359 0.000 0.819 339 L CB 0.725 42.972 42.059 0.313 0.000 1.212 339 L HN 0.330 nan 8.230 nan 0.000 0.420 340 L N 6.164 127.485 121.223 0.164 0.000 2.272 340 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 340 L C -0.806 176.119 176.870 0.093 0.000 1.045 340 L CA -0.381 54.527 54.840 0.113 0.000 0.842 340 L CB 0.610 42.724 42.059 0.091 0.000 1.224 340 L HN 0.531 nan 8.230 nan 0.000 0.430 341 F N 4.933 124.805 119.950 -0.131 0.000 2.350 341 F HA 0.369 4.896 4.527 -0.000 0.000 0.365 341 F C 0.967 176.550 175.800 -0.363 0.000 1.122 341 F CA -1.057 56.710 58.000 -0.388 0.000 1.139 341 F CB 0.036 38.756 39.000 -0.467 0.000 1.220 341 F HN 0.490 nan 8.300 nan 0.000 0.499 342 R N 4.279 124.379 120.500 -0.667 0.000 3.336 342 R HA -0.192 4.148 4.340 -0.000 0.000 0.260 342 R C 1.075 177.150 176.300 -0.375 0.000 1.032 342 R CA 0.705 56.419 56.100 -0.644 0.000 0.693 342 R CB -1.841 27.839 30.300 -1.034 0.000 1.134 342 R HN 1.338 nan 8.270 nan 0.000 0.433 343 G N -1.041 107.627 108.800 -0.220 0.000 2.234 343 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 343 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 343 G C -0.101 174.733 174.900 -0.110 0.000 0.987 343 G CA 0.286 45.305 45.100 -0.136 0.000 0.625 343 G HN 0.303 nan 8.290 nan 0.000 0.532 344 L N 1.370 122.509 121.223 -0.140 0.000 2.307 344 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 344 L C 0.426 177.285 176.870 -0.018 0.000 1.023 344 L CA -1.122 53.665 54.840 -0.088 0.000 0.810 344 L CB 1.538 43.523 42.059 -0.123 0.000 1.231 344 L HN 0.286 nan 8.230 nan 0.000 0.423 345 E N 5.048 125.255 120.200 0.010 0.000 2.299 345 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 345 E C 0.483 177.117 176.600 0.057 0.000 1.043 345 E CA 0.101 56.535 56.400 0.057 0.000 0.895 345 E CB 0.492 30.222 29.700 0.051 0.000 1.011 345 E HN 0.759 nan 8.360 nan 0.000 0.432 346 I N 0.926 121.564 120.570 0.112 0.000 4.181 346 I HA 0.275 4.445 4.170 -0.000 0.000 0.331 346 I C -0.278 175.924 176.117 0.143 0.000 1.312 346 I CA -0.400 60.971 61.300 0.119 0.000 1.146 346 I CB 1.009 39.113 38.000 0.173 0.000 1.074 346 I HN 0.162 nan 8.210 nan 0.000 0.402 347 T N 0.522 115.178 114.554 0.170 0.000 2.993 347 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 347 T C -0.883 173.918 174.700 0.168 0.000 1.115 347 T CA -0.481 61.744 62.100 0.208 0.000 1.027 347 T CB 2.284 71.312 68.868 0.266 0.000 1.116 347 T HN 0.136 nan 8.240 nan 0.000 0.464 348 S N 1.201 116.964 115.700 0.105 0.000 2.547 348 S HA 0.919 5.389 4.470 -0.000 0.000 0.281 348 S C -0.285 174.238 174.600 -0.128 0.000 1.118 348 S CA -0.015 58.156 58.200 -0.049 0.000 0.947 348 S CB 1.256 64.429 63.200 -0.044 0.000 1.053 348 S HN 1.258 nan 8.310 nan 0.000 0.482 349 G N 1.401 109.891 108.800 -0.516 0.000 2.489 349 G HA2 0.758 4.718 3.960 -0.000 0.000 0.305 349 G HA3 0.758 4.718 3.960 -0.000 0.000 0.305 349 G C -0.330 174.144 174.900 -0.710 0.000 1.311 349 G CA -0.000 44.831 45.100 -0.448 0.000 0.813 349 G HN 1.534 nan 8.290 nan 0.000 0.480 350 G N -1.614 107.065 108.800 -0.202 0.000 2.315 350 G HA2 0.523 4.483 3.960 -0.000 0.000 0.294 350 G HA3 0.523 4.483 3.960 -0.000 0.000 0.294 350 G C -1.317 173.693 174.900 0.183 0.000 1.300 350 G CA -0.080 45.054 45.100 0.056 0.000 0.843 350 G HN 0.748 nan 8.290 nan 0.000 0.527 351 Q N 0.135 120.035 119.800 0.167 0.000 2.293 351 Q HA 0.519 4.859 4.340 -0.000 0.000 0.251 351 Q C 0.111 176.197 176.000 0.143 0.000 0.930 351 Q CA -0.595 55.272 55.803 0.106 0.000 0.893 351 Q CB 0.629 29.348 28.738 -0.031 0.000 1.215 351 Q HN 0.464 nan 8.270 nan 0.000 0.425 352 R N 2.964 123.507 120.500 0.072 0.000 2.553 352 R HA 0.459 4.799 4.340 -0.000 0.000 0.263 352 R C -0.055 176.314 176.300 0.115 0.000 1.066 352 R CA -0.709 55.454 56.100 0.105 0.000 1.135 352 R CB 0.168 30.545 30.300 0.129 0.000 1.148 352 R HN 0.668 nan 8.270 nan 0.000 0.558 353 I N 1.885 122.504 120.570 0.082 0.000 2.474 353 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 353 I C 1.254 177.396 176.117 0.042 0.000 1.048 353 I CA -0.011 61.288 61.300 -0.002 0.000 1.383 353 I CB 0.554 38.446 38.000 -0.179 0.000 1.412 353 I HN 0.796 nan 8.210 nan 0.000 0.531 354 H N 3.168 122.294 119.070 0.092 0.000 3.241 354 H HA 0.329 4.885 4.556 -0.000 0.000 0.260 354 H C 0.018 175.515 175.328 0.283 0.000 1.084 354 H CA -0.578 55.642 56.048 0.287 0.000 1.203 354 H CB 0.301 30.185 29.762 0.203 0.000 1.524 354 H HN 0.263 nan 8.280 nan 0.000 0.521 355 R N 1.078 121.469 120.500 -0.182 0.000 2.308 355 R HA 0.049 4.389 4.340 -0.000 0.000 0.305 355 R C 0.047 176.355 176.300 0.013 0.000 1.053 355 R CA -0.469 55.604 56.100 -0.044 0.000 0.957 355 R CB 0.425 30.628 30.300 -0.162 0.000 1.022 355 R HN 0.295 nan 8.270 nan 0.000 0.461 356 Y N 3.312 123.614 120.300 0.003 0.000 2.081 356 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 356 Y C 1.726 177.589 175.900 -0.061 0.000 1.163 356 Y CA 2.056 60.145 58.100 -0.019 0.000 1.135 356 Y CB 0.261 38.719 38.460 -0.003 0.000 0.970 356 Y HN 0.527 nan 8.280 nan 0.000 0.498 357 E N 0.510 120.691 120.200 -0.031 0.000 2.058 357 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 357 E C 2.006 178.495 176.600 -0.186 0.000 0.997 357 E CA 1.829 58.153 56.400 -0.126 0.000 0.801 357 E CB -0.423 29.271 29.700 -0.010 0.000 0.746 357 E HN 0.713 nan 8.360 nan 0.000 0.450 358 E N 0.295 120.393 120.200 -0.169 0.000 2.265 358 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 358 E C 2.046 178.523 176.600 -0.205 0.000 0.996 358 E CA 0.329 56.613 56.400 -0.193 0.000 0.832 358 E CB -0.054 29.504 29.700 -0.237 0.000 0.756 358 E HN 0.084 nan 8.360 nan 0.000 0.491 359 L N 0.032 121.110 121.223 -0.242 0.000 2.044 359 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 359 L C 2.081 178.851 176.870 -0.166 0.000 1.075 359 L CA 1.104 55.827 54.840 -0.194 0.000 0.747 359 L CB -0.354 41.542 42.059 -0.270 0.000 0.903 359 L HN 0.105 nan 8.230 nan 0.000 0.435 360 L N -0.619 120.446 121.223 -0.264 0.000 2.012 360 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 360 L C 2.559 179.344 176.870 -0.141 0.000 1.073 360 L CA 1.623 56.337 54.840 -0.209 0.000 0.748 360 L CB -0.855 41.058 42.059 -0.243 0.000 0.891 360 L HN 0.270 nan 8.230 nan 0.000 0.431 361 E N -0.805 119.312 120.200 -0.138 0.000 2.086 361 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 361 E C 2.468 179.011 176.600 -0.096 0.000 1.012 361 E CA 1.853 58.189 56.400 -0.107 0.000 0.812 361 E CB -0.306 29.325 29.700 -0.114 0.000 0.743 361 E HN 0.327 nan 8.360 nan 0.000 0.453 362 S N -1.259 114.383 115.700 -0.096 0.000 2.406 362 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 362 S C 1.821 176.388 174.600 -0.055 0.000 1.020 362 S CA 0.632 58.794 58.200 -0.063 0.000 0.965 362 S CB -0.174 63.004 63.200 -0.038 0.000 0.798 362 S HN 0.304 nan 8.310 nan 0.000 0.488 363 L N 0.766 121.927 121.223 -0.103 0.000 2.027 363 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 363 L C 2.579 179.382 176.870 -0.111 0.000 1.074 363 L CA 1.309 56.035 54.840 -0.189 0.000 0.745 363 L CB -0.377 41.528 42.059 -0.258 0.000 0.898 363 L HN 0.267 nan 8.230 nan 0.000 0.433 364 K N 0.101 120.451 120.400 -0.084 0.000 2.026 364 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 364 K C 2.176 178.744 176.600 -0.052 0.000 1.048 364 K CA 1.391 57.643 56.287 -0.059 0.000 0.929 364 K CB -0.346 32.123 32.500 -0.052 0.000 0.713 364 K HN 0.242 nan 8.250 nan 0.000 0.439 365 A N 1.574 124.361 122.820 -0.055 0.000 2.024 365 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 365 A C 1.885 179.443 177.584 -0.044 0.000 1.164 365 A CA 1.480 53.489 52.037 -0.047 0.000 0.643 365 A CB -0.248 18.721 19.000 -0.051 0.000 0.806 365 A HN 0.203 nan 8.150 nan 0.000 0.451 366 K N -0.738 119.631 120.400 -0.051 0.000 2.397 366 K HA 0.287 4.607 4.320 -0.000 0.000 0.202 366 K C 0.564 177.137 176.600 -0.045 0.000 1.022 366 K CA 0.500 56.759 56.287 -0.047 0.000 1.141 366 K CB -0.385 32.086 32.500 -0.048 0.000 0.857 366 K HN 0.569 nan 8.250 nan 0.000 0.514 367 G N 2.678 111.452 108.800 -0.043 0.000 2.363 367 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.286 367 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.286 367 G C -0.420 174.461 174.900 -0.031 0.000 0.975 367 G CA 0.630 45.709 45.100 -0.034 0.000 1.309 367 G HN 0.297 nan 8.290 nan 0.000 0.491 368 M N 0.011 119.591 119.600 -0.034 0.000 2.531 368 M HA 0.324 4.804 4.480 -0.000 0.000 0.286 368 M C -0.810 175.502 176.300 0.019 0.000 1.232 368 M CA -1.019 54.279 55.300 -0.002 0.000 0.877 368 M CB 2.092 34.686 32.600 -0.010 0.000 1.726 368 M HN 0.145 nan 8.290 nan 0.000 0.463 369 D N 2.826 123.240 120.400 0.023 0.000 2.344 369 D HA 0.226 4.866 4.640 -0.000 0.000 0.253 369 D C -1.886 174.453 176.300 0.064 0.000 1.255 369 D CA -1.547 52.451 54.000 -0.002 0.000 0.894 369 D CB 1.171 41.931 40.800 -0.067 0.000 1.067 369 D HN 0.166 nan 8.370 nan 0.000 0.492 370 P HA -0.142 nan 4.420 nan 0.000 0.214 370 P C 0.635 178.029 177.300 0.158 0.000 1.163 370 P CA 1.106 64.282 63.100 0.127 0.000 0.883 370 P CB -0.043 31.682 31.700 0.042 0.000 0.788 371 E N -0.480 119.778 120.200 0.097 0.000 2.505 371 E HA 0.083 4.433 4.350 -0.000 0.000 0.197 371 E C 1.330 177.960 176.600 0.050 0.000 1.111 371 E CA 0.445 56.917 56.400 0.120 0.000 0.887 371 E CB -0.517 29.233 29.700 0.082 0.000 0.913 371 E HN 0.135 nan 8.360 nan 0.000 0.517 372 A N 0.600 123.384 122.820 -0.061 0.000 2.095 372 A HA 0.186 4.506 4.320 -0.000 0.000 0.212 372 A C 0.981 178.359 177.584 -0.344 0.000 1.162 372 A CA -0.084 51.798 52.037 -0.259 0.000 0.753 372 A CB -0.222 18.502 19.000 -0.459 0.000 0.840 372 A HN 0.296 nan 8.150 nan 0.000 0.468 373 F N -0.872 119.112 119.950 0.056 0.000 2.730 373 F HA 0.192 4.718 4.527 -0.000 0.000 0.295 373 F C 1.679 177.612 175.800 0.222 0.000 1.143 373 F CA -0.266 57.803 58.000 0.116 0.000 1.367 373 F CB -0.150 38.872 39.000 0.036 0.000 0.970 373 F HN 0.381 nan 8.300 nan 0.000 0.514 374 H N 0.638 119.842 119.070 0.223 0.000 2.352 374 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 374 H C 2.260 177.732 175.328 0.240 0.000 1.097 374 H CA 1.934 58.111 56.048 0.215 0.000 1.311 374 H CB -0.159 29.682 29.762 0.131 0.000 1.377 374 H HN 0.442 nan 8.280 nan 0.000 0.504 375 G N -0.710 108.290 108.800 0.334 0.000 2.422 375 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 375 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 375 G C 1.700 176.766 174.900 0.276 0.000 1.146 375 G CA 0.812 46.075 45.100 0.272 0.000 0.769 375 G HN 0.554 nan 8.290 nan 0.000 0.547 376 Y N 0.909 121.356 120.300 0.246 0.000 2.286 376 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 376 Y C 2.417 178.540 175.900 0.371 0.000 1.124 376 Y CA 0.909 59.185 58.100 0.293 0.000 1.178 376 Y CB -0.046 38.633 38.460 0.365 0.000 1.010 376 Y HN 0.090 nan 8.280 nan 0.000 0.536 377 L N -0.142 121.278 121.223 0.328 0.000 2.217 377 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 377 L C 2.362 179.414 176.870 0.302 0.000 1.107 377 L CA 0.718 55.760 54.840 0.336 0.000 0.783 377 L CB -0.519 41.754 42.059 0.357 0.000 0.919 377 L HN 0.170 nan 8.230 nan 0.000 0.442 378 E N 0.206 120.468 120.200 0.103 0.000 2.086 378 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 378 E C 2.260 178.881 176.600 0.036 0.000 1.027 378 E CA 1.661 58.069 56.400 0.014 0.000 0.830 378 E CB -0.650 29.080 29.700 0.050 0.000 0.751 378 E HN 0.295 nan 8.360 nan 0.000 0.456 379 V N 0.316 120.235 119.914 0.008 0.000 2.594 379 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 379 V C 1.702 177.680 176.094 -0.194 0.000 1.069 379 V CA 1.361 63.606 62.300 -0.093 0.000 1.082 379 V CB -0.451 31.171 31.823 -0.335 0.000 0.680 379 V HN 0.154 nan 8.190 nan 0.000 0.469 380 F N 0.002 119.936 119.950 -0.027 0.000 2.780 380 F HA 0.120 4.647 4.527 -0.000 0.000 0.299 380 F C 2.077 177.841 175.800 -0.061 0.000 1.146 380 F CA 0.609 58.623 58.000 0.024 0.000 1.428 380 F CB -0.202 38.857 39.000 0.099 0.000 1.115 380 F HN 0.097 nan 8.300 nan 0.000 0.583 381 K N -0.544 119.720 120.400 -0.228 0.000 2.432 381 K HA -0.040 4.280 4.320 -0.000 0.000 0.196 381 K C -0.547 175.660 176.600 -0.654 0.000 1.038 381 K CA 0.688 56.584 56.287 -0.651 0.000 0.986 381 K CB -0.018 31.822 32.500 -1.101 0.000 0.782 381 K HN 0.239 nan 8.250 nan 0.000 0.485 382 Y N 0.622 120.897 120.300 -0.042 0.000 2.747 382 Y HA 0.283 4.833 4.550 -0.000 0.000 0.362 382 Y C 0.546 176.429 175.900 -0.029 0.000 1.026 382 Y CA -1.249 56.824 58.100 -0.045 0.000 1.135 382 Y CB 0.752 39.169 38.460 -0.072 0.000 1.175 382 Y HN 0.098 nan 8.280 nan 0.000 0.643 383 G N 1.972 110.835 108.800 0.105 0.000 2.369 383 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.286 383 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.286 383 G C -0.075 174.860 174.900 0.059 0.000 0.938 383 G CA -0.139 45.018 45.100 0.095 0.000 1.271 383 G HN 0.441 nan 8.290 nan 0.000 0.488 384 M N 1.681 121.332 119.600 0.085 0.000 2.188 384 M HA 0.474 4.954 4.480 -0.000 0.000 0.354 384 M C -1.799 174.507 176.300 0.010 0.000 1.342 384 M CA -2.338 52.984 55.300 0.037 0.000 1.117 384 M CB 0.723 33.387 32.600 0.106 0.000 1.670 384 M HN 0.110 nan 8.290 nan 0.000 0.466 385 P HA 0.274 nan 4.420 nan 0.000 0.274 385 P C -2.665 174.359 177.300 -0.460 0.000 1.231 385 P CA -1.145 61.663 63.100 -0.485 0.000 0.790 385 P CB -0.336 30.762 31.700 -1.002 0.000 0.951 386 P HA 0.025 nan 4.420 nan 0.000 0.260 386 P C -0.657 176.502 177.300 -0.235 0.000 1.207 386 P CA 0.787 63.510 63.100 -0.629 0.000 0.780 386 P CB -0.451 31.002 31.700 -0.411 0.000 0.789 387 H N 1.619 120.630 119.070 -0.098 0.000 2.931 387 H HA 0.917 5.473 4.556 -0.000 0.000 0.331 387 H C -0.266 175.104 175.328 0.070 0.000 1.273 387 H CA -1.303 54.729 56.048 -0.026 0.000 1.171 387 H CB 1.182 30.920 29.762 -0.039 0.000 1.898 387 H HN 0.519 nan 8.280 nan 0.000 0.562 388 G N -1.923 107.046 108.800 0.282 0.000 2.368 388 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 388 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 388 G C -1.141 173.925 174.900 0.277 0.000 1.467 388 G CA -0.288 44.962 45.100 0.251 0.000 0.804 388 G HN 1.137 nan 8.290 nan 0.000 0.535 389 G N -1.620 107.344 108.800 0.273 0.000 2.619 389 G HA2 1.032 4.991 3.960 -0.000 0.000 0.305 389 G HA3 1.032 4.991 3.960 -0.000 0.000 0.305 389 G C -1.287 173.813 174.900 0.334 0.000 1.330 389 G CA 0.153 45.388 45.100 0.226 0.000 0.789 389 G HN 1.911 nan 8.290 nan 0.000 0.487 390 F N -2.696 117.351 119.950 0.161 0.000 2.807 390 F HA 0.883 5.410 4.527 -0.000 0.000 0.316 390 F C -0.611 175.269 175.800 0.134 0.000 1.162 390 F CA -1.203 56.866 58.000 0.114 0.000 0.910 390 F CB 1.218 40.335 39.000 0.194 0.000 1.314 390 F HN 1.222 nan 8.300 nan 0.000 0.454 391 A N 1.373 124.395 122.820 0.336 0.000 2.475 391 A HA 0.866 5.186 4.320 -0.000 0.000 0.301 391 A C -1.535 176.226 177.584 0.295 0.000 1.059 391 A CA -0.862 51.309 52.037 0.224 0.000 0.710 391 A CB 1.414 20.502 19.000 0.146 0.000 1.288 391 A HN 0.797 nan 8.150 nan 0.000 0.408 392 I N 1.272 121.967 120.570 0.208 0.000 2.441 392 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 392 I C 0.853 177.039 176.117 0.115 0.000 0.994 392 I CA -0.776 60.624 61.300 0.166 0.000 1.144 392 I CB 2.172 40.247 38.000 0.126 0.000 1.314 392 I HN 0.756 nan 8.210 nan 0.000 0.445 393 G N 3.676 112.548 108.800 0.120 0.000 2.530 393 G HA2 0.392 4.352 3.960 -0.000 0.000 0.313 393 G HA3 0.392 4.352 3.960 -0.000 0.000 0.313 393 G C 0.901 175.850 174.900 0.081 0.000 0.971 393 G CA 0.085 45.259 45.100 0.124 0.000 1.237 393 G HN 0.894 nan 8.290 nan 0.000 0.446 394 A N 3.288 126.148 122.820 0.066 0.000 1.881 394 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 394 A C 2.145 179.754 177.584 0.041 0.000 1.215 394 A CA 2.245 54.293 52.037 0.020 0.000 0.648 394 A CB -0.326 18.667 19.000 -0.011 0.000 0.832 394 A HN 0.560 nan 8.150 nan 0.000 0.455 395 E N -0.699 119.535 120.200 0.056 0.000 2.072 395 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 395 E C 2.240 178.857 176.600 0.027 0.000 0.985 395 E CA 1.208 57.633 56.400 0.041 0.000 0.801 395 E CB -0.206 29.518 29.700 0.040 0.000 0.750 395 E HN 0.587 nan 8.360 nan 0.000 0.452 396 R N 0.059 120.569 120.500 0.016 0.000 2.083 396 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 396 R C 2.309 178.641 176.300 0.052 0.000 1.137 396 R CA 1.248 57.350 56.100 0.004 0.000 0.951 396 R CB -0.519 29.774 30.300 -0.012 0.000 0.851 396 R HN 0.137 nan 8.270 nan 0.000 0.434 397 L N 0.634 121.910 121.223 0.088 0.000 1.989 397 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 397 L C 1.960 178.905 176.870 0.125 0.000 1.071 397 L CA 2.065 56.991 54.840 0.143 0.000 0.749 397 L CB -0.920 41.193 42.059 0.090 0.000 0.890 397 L HN 0.131 nan 8.230 nan 0.000 0.431 398 T N -0.453 114.148 114.554 0.078 0.000 2.665 398 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 398 T C 1.743 176.484 174.700 0.070 0.000 1.035 398 T CA 1.901 64.045 62.100 0.074 0.000 1.151 398 T CB -0.321 68.584 68.868 0.062 0.000 0.862 398 T HN 0.541 nan 8.240 nan 0.000 0.438 399 Q N 0.453 120.281 119.800 0.047 0.000 2.020 399 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 399 Q C 2.007 177.999 176.000 -0.013 0.000 0.982 399 Q CA 1.271 57.088 55.803 0.022 0.000 0.838 399 Q CB -0.034 28.698 28.738 -0.010 0.000 0.899 399 Q HN 0.199 nan 8.270 nan 0.000 0.423 400 K N 0.489 120.862 120.400 -0.046 0.000 2.365 400 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 400 K C 1.906 178.413 176.600 -0.155 0.000 1.045 400 K CA 0.257 56.422 56.287 -0.202 0.000 0.962 400 K CB -0.118 32.128 32.500 -0.422 0.000 0.759 400 K HN 0.223 nan 8.250 nan 0.000 0.469 401 L N 0.256 121.524 121.223 0.075 0.000 2.127 401 L HA 0.031 4.371 4.340 -0.000 0.000 0.203 401 L C 1.617 178.513 176.870 0.044 0.000 1.080 401 L CA 1.445 56.340 54.840 0.092 0.000 0.768 401 L CB -0.124 41.968 42.059 0.055 0.000 0.924 401 L HN -0.000 nan 8.230 nan 0.000 0.444 402 L N -0.576 120.688 121.223 0.068 0.000 2.592 402 L HA 0.331 4.671 4.340 -0.000 0.000 0.227 402 L C 1.287 178.192 176.870 0.059 0.000 1.127 402 L CA 0.452 55.349 54.840 0.096 0.000 0.884 402 L CB -0.679 41.444 42.059 0.107 0.000 1.065 402 L HN 0.472 nan 8.230 nan 0.000 0.457 403 G N 1.185 109.993 108.800 0.012 0.000 2.198 403 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.260 403 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.260 403 G C 0.219 175.133 174.900 0.024 0.000 1.025 403 G CA -0.139 44.956 45.100 -0.008 0.000 0.769 403 G HN 0.262 nan 8.290 nan 0.000 0.507 404 L N -0.590 120.663 121.223 0.050 0.000 2.456 404 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 404 L C -0.288 176.623 176.870 0.067 0.000 1.189 404 L CA -1.605 53.307 54.840 0.121 0.000 0.846 404 L CB 0.529 42.691 42.059 0.172 0.000 1.111 404 L HN -0.044 nan 8.230 nan 0.000 0.475 405 P HA -0.111 nan 4.420 nan 0.000 0.216 405 P C -0.141 177.070 177.300 -0.148 0.000 1.153 405 P CA 1.254 64.352 63.100 -0.003 0.000 0.848 405 P CB 0.238 31.987 31.700 0.082 0.000 0.787 406 N N -2.088 116.412 118.700 -0.333 0.000 2.225 406 N HA 0.178 4.918 4.740 -0.000 0.000 0.298 406 N C 0.501 175.836 175.510 -0.293 0.000 1.076 406 N CA -0.460 52.357 53.050 -0.389 0.000 0.792 406 N CB 1.942 40.072 38.487 -0.595 0.000 1.498 406 N HN -0.347 nan 8.380 nan 0.000 0.474 407 V N 4.086 123.897 119.914 -0.172 0.000 2.688 407 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 407 V C 1.953 178.004 176.094 -0.072 0.000 1.084 407 V CA 1.767 64.012 62.300 -0.093 0.000 1.103 407 V CB -0.563 31.213 31.823 -0.078 0.000 0.688 407 V HN 0.668 nan 8.190 nan 0.000 0.480 408 R N -1.367 119.052 120.500 -0.136 0.000 2.237 408 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 408 R C 2.008 178.344 176.300 0.060 0.000 1.080 408 R CA 1.390 57.452 56.100 -0.063 0.000 0.995 408 R CB -0.375 29.870 30.300 -0.091 0.000 0.875 408 R HN 0.542 nan 8.270 nan 0.000 0.462 409 Y N 0.318 120.603 120.300 -0.024 0.000 2.439 409 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 409 Y C 2.144 178.025 175.900 -0.032 0.000 1.130 409 Y CA 0.039 58.121 58.100 -0.030 0.000 1.254 409 Y CB -0.357 38.090 38.460 -0.021 0.000 1.000 409 Y HN 0.033 nan 8.280 nan 0.000 0.554 410 A N 0.035 122.929 122.820 0.123 0.000 2.278 410 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 410 A C 0.981 178.585 177.584 0.034 0.000 1.213 410 A CA -0.113 51.965 52.037 0.067 0.000 0.840 410 A CB -0.398 18.634 19.000 0.052 0.000 0.866 410 A HN 0.224 nan 8.150 nan 0.000 0.489 411 R N -1.312 119.203 120.500 0.025 0.000 2.621 411 R HA 0.617 4.956 4.340 -0.000 0.000 0.292 411 R C 0.914 177.170 176.300 -0.073 0.000 0.969 411 R CA 0.195 56.292 56.100 -0.005 0.000 0.887 411 R CB 1.281 31.592 30.300 0.018 0.000 1.180 411 R HN 0.032 nan 8.270 nan 0.000 0.450 412 A N 4.077 126.807 122.820 -0.151 0.000 1.845 412 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 412 A C 0.047 177.228 177.584 -0.671 0.000 1.195 412 A CA 1.075 52.836 52.037 -0.460 0.000 0.616 412 A CB -0.234 18.472 19.000 -0.489 0.000 0.832 412 A HN 0.534 nan 8.150 nan 0.000 0.443 413 F N 0.320 120.296 119.950 0.043 0.000 2.564 413 F HA 0.436 4.963 4.527 -0.000 0.000 0.368 413 F C -2.292 173.532 175.800 0.039 0.000 1.127 413 F CA -2.522 55.506 58.000 0.047 0.000 1.170 413 F CB 0.475 39.504 39.000 0.049 0.000 1.397 413 F HN 0.030 nan 8.300 nan 0.000 0.493 414 P HA 0.000 nan 4.420 nan 0.000 0.216 414 P CA 0.000 63.164 63.100 0.107 0.000 0.800 414 P CB 0.000 31.742 31.700 0.070 0.000 0.726