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 3kl3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNRL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.484 174.600 -0.193 0.000 1.055 3 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 3 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 4 D N 1.790 122.047 120.400 -0.238 0.000 2.329 4 D HA 0.381 5.021 4.640 -0.000 0.000 0.246 4 D C 0.079 176.167 176.300 -0.354 0.000 1.111 4 D CA -0.163 53.615 54.000 -0.369 0.000 0.941 4 D CB 1.222 41.801 40.800 -0.368 0.000 1.169 4 D HN 0.313 nan 8.370 nan 0.000 0.441 5 V N 1.576 121.197 119.914 -0.488 0.000 2.383 5 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 5 V C 0.300 176.251 176.094 -0.238 0.000 1.036 5 V CA -0.269 61.812 62.300 -0.366 0.000 0.889 5 V CB 1.296 32.819 31.823 -0.500 0.000 0.985 5 V HN 0.473 nan 8.190 nan 0.000 0.459 6 T N 4.989 119.461 114.554 -0.137 0.000 2.795 6 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 6 T C -0.259 174.424 174.700 -0.028 0.000 0.980 6 T CA -0.333 61.717 62.100 -0.083 0.000 1.012 6 T CB 1.487 70.311 68.868 -0.074 0.000 0.936 6 T HN 0.331 nan 8.240 nan 0.000 0.457 7 V N 4.426 124.339 119.914 -0.000 0.000 2.350 7 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 7 V C 0.001 176.107 176.094 0.020 0.000 1.014 7 V CA -0.978 61.338 62.300 0.027 0.000 0.831 7 V CB 1.286 33.148 31.823 0.065 0.000 1.000 7 V HN 0.747 nan 8.190 nan 0.000 0.433 8 N N 4.306 123.013 118.700 0.013 0.000 2.589 8 N HA 0.218 4.958 4.740 -0.000 0.000 0.232 8 N C 0.684 176.204 175.510 0.017 0.000 1.015 8 N CA -0.214 52.843 53.050 0.012 0.000 0.931 8 N CB 1.766 40.256 38.487 0.004 0.000 1.150 8 N HN 0.347 nan 8.380 nan 0.000 0.512 9 V N 2.022 121.951 119.914 0.024 0.000 2.867 9 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 9 V C 1.669 177.777 176.094 0.023 0.000 1.099 9 V CA 1.458 63.774 62.300 0.028 0.000 1.122 9 V CB -0.353 31.489 31.823 0.032 0.000 0.708 9 V HN 0.561 nan 8.190 nan 0.000 0.490 10 S N -0.163 115.548 115.700 0.018 0.000 2.503 10 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 10 S C 1.315 175.924 174.600 0.015 0.000 0.999 10 S CA 0.485 58.695 58.200 0.016 0.000 0.914 10 S CB 0.112 63.320 63.200 0.013 0.000 0.782 10 S HN 0.534 nan 8.310 nan 0.000 0.520 11 A N 2.483 125.312 122.820 0.014 0.000 2.922 11 A HA 0.317 4.637 4.320 -0.000 0.000 0.298 11 A C 0.016 177.611 177.584 0.018 0.000 1.588 11 A CA -0.350 51.695 52.037 0.013 0.000 1.288 11 A CB -0.281 18.724 19.000 0.008 0.000 1.130 11 A HN 0.358 nan 8.150 nan 0.000 0.557 12 E N 1.653 121.868 120.200 0.024 0.000 2.354 12 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 12 E C 0.249 176.872 176.600 0.038 0.000 1.036 12 E CA -0.173 56.249 56.400 0.036 0.000 0.876 12 E CB 1.034 30.758 29.700 0.040 0.000 1.009 12 E HN 0.487 nan 8.360 nan 0.000 0.416 13 K N 1.259 121.690 120.400 0.052 0.000 3.064 13 K HA 0.137 4.457 4.320 -0.000 0.000 0.289 13 K C 0.022 176.671 176.600 0.083 0.000 0.975 13 K CA -0.422 55.899 56.287 0.057 0.000 1.380 13 K CB -0.322 32.206 32.500 0.048 0.000 3.395 13 K HN 0.523 nan 8.250 nan 0.000 1.073 14 Q N 1.947 121.809 119.800 0.104 0.000 2.299 14 Q HA 0.240 4.580 4.340 -0.000 0.000 0.246 14 Q C -0.372 175.720 176.000 0.152 0.000 0.935 14 Q CA -0.278 55.599 55.803 0.123 0.000 0.887 14 Q CB 0.987 29.799 28.738 0.123 0.000 1.223 14 Q HN 0.119 nan 8.270 nan 0.000 0.439 15 V N 3.599 123.599 119.914 0.143 0.000 2.530 15 V HA 0.134 4.254 4.120 -0.000 0.000 0.282 15 V C 0.514 176.691 176.094 0.137 0.000 1.048 15 V CA -0.676 61.715 62.300 0.153 0.000 0.997 15 V CB 0.861 32.765 31.823 0.134 0.000 0.987 15 V HN 0.680 nan 8.190 nan 0.000 0.477 16 I N 6.284 126.943 120.570 0.148 0.000 2.416 16 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 16 I C 1.266 177.368 176.117 -0.025 0.000 1.051 16 I CA 0.022 61.350 61.300 0.046 0.000 1.375 16 I CB 1.105 39.170 38.000 0.108 0.000 1.407 16 I HN 0.639 nan 8.210 nan 0.000 0.516 17 R N 3.788 124.176 120.500 -0.187 0.000 2.140 17 R HA 0.321 4.661 4.340 -0.000 0.000 0.213 17 R C 0.875 176.969 176.300 -0.343 0.000 1.059 17 R CA 0.403 56.351 56.100 -0.253 0.000 1.000 17 R CB 0.003 30.069 30.300 -0.389 0.000 0.910 17 R HN 0.923 nan 8.270 nan 0.000 0.455 18 G N -0.457 108.046 108.800 -0.496 0.000 2.346 18 G HA2 0.141 4.101 3.960 -0.000 0.000 0.294 18 G HA3 0.141 4.101 3.960 -0.000 0.000 0.294 18 G C -1.559 172.870 174.900 -0.785 0.000 1.294 18 G CA -1.029 43.825 45.100 -0.410 0.000 0.962 18 G HN 0.004 nan 8.290 nan 0.000 0.508 19 F N -0.122 119.729 119.950 -0.166 0.000 2.588 19 F HA 0.849 5.375 4.527 -0.000 0.000 0.310 19 F C 0.847 176.461 175.800 -0.310 0.000 1.082 19 F CA 0.407 58.298 58.000 -0.181 0.000 0.929 19 F CB 2.428 41.364 39.000 -0.107 0.000 1.254 19 F HN 1.236 nan 8.300 nan 0.000 0.455 20 G N 0.020 108.603 108.800 -0.361 0.000 2.474 20 G HA2 0.620 4.580 3.960 -0.000 0.000 0.234 20 G HA3 0.620 4.580 3.960 -0.000 0.000 0.234 20 G C -1.152 173.407 174.900 -0.568 0.000 1.204 20 G CA -0.032 44.637 45.100 -0.719 0.000 0.939 20 G HN 1.109 nan 8.290 nan 0.000 0.491 21 G N -1.439 107.279 108.800 -0.137 0.000 2.619 21 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 21 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 21 G C -1.438 173.558 174.900 0.161 0.000 1.330 21 G CA -0.119 45.051 45.100 0.118 0.000 0.789 21 G HN 1.038 nan 8.290 nan 0.000 0.487 22 M N 0.654 120.360 119.600 0.178 0.000 2.363 22 M HA 0.660 5.140 4.480 -0.000 0.000 0.343 22 M C -0.778 175.581 176.300 0.098 0.000 1.165 22 M CA -0.671 54.686 55.300 0.094 0.000 1.046 22 M CB 1.580 34.197 32.600 0.029 0.000 1.648 22 M HN 0.513 nan 8.290 nan 0.000 0.452 23 N N 1.842 120.580 118.700 0.063 0.000 2.392 23 N HA 0.326 5.066 4.740 -0.000 0.000 0.283 23 N C -1.900 173.602 175.510 -0.014 0.000 1.003 23 N CA -0.292 52.786 53.050 0.046 0.000 0.892 23 N CB 0.720 39.252 38.487 0.075 0.000 1.193 23 N HN 0.637 nan 8.380 nan 0.000 0.487 24 H N 4.839 123.827 119.070 -0.135 0.000 2.917 24 H HA 0.330 4.886 4.556 -0.000 0.000 0.279 24 H C -2.189 173.006 175.328 -0.221 0.000 1.211 24 H CA -1.848 54.057 56.048 -0.239 0.000 1.534 24 H CB 1.670 31.242 29.762 -0.317 0.000 1.581 24 H HN 0.541 nan 8.280 nan 0.000 0.510 25 P HA -0.057 nan 4.420 nan 0.000 0.217 25 P C 1.250 178.573 177.300 0.038 0.000 1.150 25 P CA 1.434 64.525 63.100 -0.015 0.000 0.832 25 P CB 0.419 32.093 31.700 -0.042 0.000 0.787 26 A N -1.451 121.438 122.820 0.116 0.000 1.897 26 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 26 A C 1.896 179.614 177.584 0.225 0.000 1.181 26 A CA 1.086 53.213 52.037 0.151 0.000 0.620 26 A CB -1.620 17.468 19.000 0.147 0.000 0.821 26 A HN 0.147 nan 8.150 nan 0.000 0.443 27 W N -0.989 120.209 121.300 -0.170 0.000 2.481 27 W HA 0.344 5.004 4.660 -0.000 0.000 0.293 27 W C 2.456 178.746 176.519 -0.381 0.000 1.201 27 W CA 0.647 57.759 57.345 -0.388 0.000 1.328 27 W CB -0.746 28.279 29.460 -0.725 0.000 1.112 27 W HN 0.380 nan 8.180 nan 0.000 0.546 28 A N -0.805 121.858 122.820 -0.261 0.000 2.229 28 A HA 0.541 4.861 4.320 -0.000 0.000 0.211 28 A C 1.057 178.492 177.584 -0.249 0.000 1.193 28 A CA 0.823 52.573 52.037 -0.478 0.000 0.879 28 A CB -0.468 17.901 19.000 -1.051 0.000 0.911 28 A HN 0.429 nan 8.150 nan 0.000 0.492 29 G N 0.207 108.927 108.800 -0.132 0.000 3.019 29 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.686 29 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.686 29 G C -0.754 174.097 174.900 -0.083 0.000 1.056 29 G CA -0.129 44.922 45.100 -0.082 0.000 0.774 29 G HN 0.410 nan 8.290 nan 0.000 0.583 30 D N 0.348 120.721 120.400 -0.046 0.000 2.419 30 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 30 D C 1.525 177.806 176.300 -0.031 0.000 1.165 30 D CA -0.095 53.887 54.000 -0.030 0.000 0.882 30 D CB 0.453 41.247 40.800 -0.009 0.000 1.201 30 D HN 0.515 nan 8.370 nan 0.000 0.443 31 L N 1.885 123.100 121.223 -0.013 0.000 2.485 31 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 31 L C 1.297 178.163 176.870 -0.006 0.000 1.207 31 L CA -0.167 54.663 54.840 -0.017 0.000 0.855 31 L CB 0.317 42.380 42.059 0.006 0.000 1.114 31 L HN 0.523 nan 8.230 nan 0.000 0.485 32 T N -0.311 114.230 114.554 -0.022 0.000 2.788 32 T HA 0.314 4.664 4.350 -0.000 0.000 0.287 32 T C 1.251 175.951 174.700 0.000 0.000 1.007 32 T CA -0.207 61.887 62.100 -0.011 0.000 1.005 32 T CB 1.400 70.255 68.868 -0.022 0.000 1.012 32 T HN 0.647 nan 8.240 nan 0.000 0.530 33 A N 1.261 124.087 122.820 0.010 0.000 1.892 33 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 33 A C 2.685 180.275 177.584 0.009 0.000 1.188 33 A CA 2.351 54.402 52.037 0.022 0.000 0.631 33 A CB -1.654 17.358 19.000 0.021 0.000 0.822 33 A HN 1.316 nan 8.150 nan 0.000 0.447 34 A N -1.103 121.710 122.820 -0.013 0.000 1.930 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 34 A C 2.100 179.643 177.584 -0.070 0.000 1.175 34 A CA 1.659 53.675 52.037 -0.034 0.000 0.627 34 A CB -0.526 18.451 19.000 -0.038 0.000 0.815 34 A HN 0.672 nan 8.150 nan 0.000 0.443 35 Q N -0.782 118.971 119.800 -0.077 0.000 2.167 35 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 35 Q C 2.268 178.166 176.000 -0.169 0.000 0.970 35 Q CA 1.211 56.936 55.803 -0.130 0.000 0.855 35 Q CB -0.115 28.556 28.738 -0.112 0.000 0.911 35 Q HN 0.622 nan 8.270 nan 0.000 0.438 36 R N 0.409 120.867 120.500 -0.069 0.000 2.081 36 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 36 R C 2.062 178.324 176.300 -0.064 0.000 1.131 36 R CA 1.165 57.273 56.100 0.014 0.000 0.960 36 R CB -0.013 30.389 30.300 0.170 0.000 0.856 36 R HN 0.213 nan 8.270 nan 0.000 0.436 37 E N -0.079 120.082 120.200 -0.065 0.000 2.072 37 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 37 E C 2.044 178.481 176.600 -0.272 0.000 0.985 37 E CA 1.467 57.792 56.400 -0.125 0.000 0.801 37 E CB -0.381 29.304 29.700 -0.024 0.000 0.750 37 E HN 0.285 nan 8.360 nan 0.000 0.452 38 T N 1.293 115.685 114.554 -0.269 0.000 2.788 38 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 38 T C 1.888 176.285 174.700 -0.506 0.000 1.044 38 T CA 1.433 63.334 62.100 -0.332 0.000 1.139 38 T CB -0.106 68.590 68.868 -0.286 0.000 0.867 38 T HN 0.274 nan 8.240 nan 0.000 0.454 39 A N 0.505 122.934 122.820 -0.652 0.000 1.898 39 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 39 A C 1.630 178.622 177.584 -0.987 0.000 1.183 39 A CA 0.966 52.400 52.037 -1.005 0.000 0.622 39 A CB -0.445 17.803 19.000 -1.255 0.000 0.824 39 A HN 0.500 nan 8.150 nan 0.000 0.444 40 F N -0.185 119.581 119.950 -0.306 0.000 2.717 40 F HA 0.316 4.842 4.527 -0.000 0.000 0.297 40 F C 1.628 177.120 175.800 -0.513 0.000 1.113 40 F CA -0.532 57.284 58.000 -0.308 0.000 1.319 40 F CB -0.665 38.216 39.000 -0.198 0.000 1.097 40 F HN 0.171 nan 8.300 nan 0.000 0.595 41 G N 0.157 108.610 108.800 -0.578 0.000 2.569 41 G HA2 0.117 4.077 3.960 -0.000 0.000 0.249 41 G HA3 0.117 4.077 3.960 -0.000 0.000 0.249 41 G C 0.047 174.826 174.900 -0.202 0.000 1.216 41 G CA -0.171 44.705 45.100 -0.374 0.000 0.845 41 G HN 0.159 nan 8.290 nan 0.000 0.568 42 N N -0.331 118.299 118.700 -0.116 0.000 2.416 42 N HA 0.236 4.975 4.740 -0.000 0.000 0.267 42 N C 0.777 176.181 175.510 -0.176 0.000 1.294 42 N CA 0.120 53.072 53.050 -0.163 0.000 0.891 42 N CB 0.392 38.794 38.487 -0.142 0.000 1.238 42 N HN 0.603 nan 8.380 nan 0.000 0.508 43 G N -0.510 108.204 108.800 -0.142 0.000 2.531 43 G HA2 0.229 4.189 3.960 -0.000 0.000 0.281 43 G HA3 0.229 4.189 3.960 -0.000 0.000 0.281 43 G C -0.430 174.381 174.900 -0.148 0.000 1.382 43 G CA -0.311 44.713 45.100 -0.126 0.000 1.045 43 G HN 0.333 nan 8.290 nan 0.000 0.533 44 Q N -0.159 119.578 119.800 -0.105 0.000 2.333 44 Q HA 0.023 4.363 4.340 -0.000 0.000 0.299 44 Q C 0.698 176.648 176.000 -0.084 0.000 1.067 44 Q CA 0.752 56.507 55.803 -0.080 0.000 0.943 44 Q CB 0.038 28.754 28.738 -0.037 0.000 1.233 44 Q HN 0.517 nan 8.270 nan 0.000 0.401 45 N N 1.685 120.348 118.700 -0.062 0.000 2.708 45 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 45 N C -1.285 174.128 175.510 -0.161 0.000 1.123 45 N CA 1.409 54.419 53.050 -0.066 0.000 0.739 45 N CB -0.786 37.672 38.487 -0.049 0.000 1.113 45 N HN 0.705 nan 8.380 nan 0.000 0.561 46 Q N -0.717 118.958 119.800 -0.208 0.000 2.387 46 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 46 Q C 1.097 176.873 176.000 -0.373 0.000 1.089 46 Q CA -0.794 54.831 55.803 -0.295 0.000 0.824 46 Q CB 1.448 30.030 28.738 -0.260 0.000 1.367 46 Q HN 0.057 nan 8.270 nan 0.000 0.443 47 L N 0.487 121.406 121.223 -0.506 0.000 2.270 47 L HA 0.121 4.460 4.340 -0.000 0.000 0.210 47 L C 1.051 177.681 176.870 -0.399 0.000 1.104 47 L CA 0.870 55.343 54.840 -0.613 0.000 0.804 47 L CB 0.013 41.373 42.059 -1.165 0.000 0.937 47 L HN 1.107 nan 8.230 nan 0.000 0.450 48 G N -0.313 108.304 108.800 -0.306 0.000 2.160 48 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 48 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 48 G C 0.142 175.115 174.900 0.122 0.000 1.008 48 G CA -0.448 44.580 45.100 -0.119 0.000 0.724 48 G HN 0.050 nan 8.290 nan 0.000 0.514 49 F N 1.337 121.261 119.950 -0.044 0.000 2.608 49 F HA 0.310 4.836 4.527 -0.000 0.000 0.380 49 F C 1.776 177.693 175.800 0.196 0.000 1.083 49 F CA -0.085 57.971 58.000 0.093 0.000 1.266 49 F CB 1.031 40.080 39.000 0.081 0.000 1.076 49 F HN 0.268 nan 8.300 nan 0.000 0.574 50 S N 1.880 117.763 115.700 0.306 0.000 2.539 50 S HA 0.421 4.891 4.470 -0.000 0.000 0.221 50 S C 0.164 174.803 174.600 0.065 0.000 0.987 50 S CA -0.161 58.134 58.200 0.159 0.000 0.929 50 S CB 0.041 63.296 63.200 0.092 0.000 0.832 50 S HN 0.401 nan 8.310 nan 0.000 0.492 51 I N 1.755 122.376 120.570 0.085 0.000 2.582 51 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 51 I C -1.563 174.638 176.117 0.141 0.000 1.066 51 I CA -1.078 60.247 61.300 0.042 0.000 1.053 51 I CB 2.356 40.313 38.000 -0.072 0.000 1.241 51 I HN 0.091 nan 8.210 nan 0.000 0.421 52 L N 6.434 127.715 121.223 0.097 0.000 2.341 52 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 52 L C -0.593 176.231 176.870 -0.077 0.000 1.005 52 L CA -0.225 54.660 54.840 0.076 0.000 0.818 52 L CB 1.608 43.632 42.059 -0.059 0.000 1.259 52 L HN 0.595 nan 8.230 nan 0.000 0.418 53 R N 5.731 126.124 120.500 -0.179 0.000 2.460 53 R HA 0.794 5.134 4.340 -0.000 0.000 0.303 53 R C -0.856 175.315 176.300 -0.215 0.000 0.968 53 R CA -0.578 55.216 56.100 -0.511 0.000 0.889 53 R CB 1.043 31.016 30.300 -0.546 0.000 1.123 53 R HN 0.861 nan 8.270 nan 0.000 0.455 54 I N -0.096 120.346 120.570 -0.213 0.000 3.239 54 I HA 0.506 4.675 4.170 -0.000 0.000 0.314 54 I C -1.004 175.070 176.117 -0.072 0.000 1.126 54 I CA -1.146 60.099 61.300 -0.091 0.000 0.973 54 I CB 2.205 40.186 38.000 -0.033 0.000 1.252 54 I HN 0.687 nan 8.210 nan 0.000 0.463 55 H N 2.011 120.915 119.070 -0.277 0.000 2.573 55 H HA 0.570 5.126 4.556 -0.000 0.000 0.351 55 H C -1.529 173.533 175.328 -0.444 0.000 1.163 55 H CA -0.968 54.911 56.048 -0.281 0.000 1.205 55 H CB 1.973 31.420 29.762 -0.525 0.000 1.605 55 H HN 0.492 nan 8.280 nan 0.000 0.525 56 V N 4.154 123.603 119.914 -0.775 0.000 2.322 56 V HA 0.005 4.125 4.120 -0.000 0.000 0.258 56 V C 0.832 176.602 176.094 -0.540 0.000 1.074 56 V CA -0.535 61.088 62.300 -1.128 0.000 0.909 56 V CB 0.034 31.279 31.823 -0.963 0.000 1.090 56 V HN 0.762 nan 8.190 nan 0.000 0.486 57 D N 3.890 123.945 120.400 -0.575 0.000 2.423 57 D HA -0.015 4.624 4.640 -0.000 0.000 0.238 57 D C 1.396 177.907 176.300 0.352 0.000 1.142 57 D CA 0.007 53.998 54.000 -0.015 0.000 0.884 57 D CB 1.263 42.118 40.800 0.092 0.000 1.199 57 D HN 0.759 nan 8.370 nan 0.000 0.438 58 E N 2.139 122.514 120.200 0.291 0.000 2.274 58 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 58 E C 0.297 177.004 176.600 0.179 0.000 0.996 58 E CA 0.211 56.774 56.400 0.272 0.000 0.840 58 E CB 0.039 29.855 29.700 0.193 0.000 0.772 58 E HN 0.151 nan 8.360 nan 0.000 0.491 59 N N 1.630 120.387 118.700 0.095 0.000 2.457 59 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 59 N C 0.765 176.073 175.510 -0.337 0.000 0.982 59 N CA -0.478 52.536 53.050 -0.061 0.000 0.941 59 N CB 0.990 39.467 38.487 -0.016 0.000 1.120 59 N HN 0.185 nan 8.380 nan 0.000 0.505 60 R N 2.590 122.692 120.500 -0.664 0.000 2.285 60 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 60 R C 0.103 175.817 176.300 -0.978 0.000 1.068 60 R CA 0.836 55.952 56.100 -1.640 0.000 1.004 60 R CB -0.136 29.212 30.300 -1.587 0.000 0.873 60 R HN 0.312 nan 8.270 nan 0.000 0.467 61 N N 0.775 119.210 118.700 -0.442 0.000 2.515 61 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 61 N C 0.370 175.895 175.510 0.025 0.000 1.109 61 N CA 0.585 53.535 53.050 -0.167 0.000 0.903 61 N CB -0.034 38.407 38.487 -0.077 0.000 0.969 61 N HN 0.374 nan 8.380 nan 0.000 0.450 62 N N -0.514 118.138 118.700 -0.079 0.000 2.356 62 N HA -0.002 4.738 4.740 -0.000 0.000 0.178 62 N C 1.218 176.707 175.510 -0.035 0.000 1.075 62 N CA -0.018 53.026 53.050 -0.011 0.000 0.889 62 N CB -0.036 38.455 38.487 0.007 0.000 0.999 62 N HN 0.230 nan 8.380 nan 0.000 0.464 63 W N 2.095 123.269 121.300 -0.210 0.000 2.305 63 W HA -0.228 4.431 4.660 -0.000 0.000 0.308 63 W C 2.100 178.504 176.519 -0.191 0.000 1.226 63 W CA 0.816 57.960 57.345 -0.335 0.000 1.253 63 W CB -1.629 27.325 29.460 -0.844 0.000 1.146 63 W HN 0.306 nan 8.180 nan 0.000 0.507 64 Y N 0.798 121.184 120.300 0.144 0.000 2.283 64 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 64 Y C 1.946 177.983 175.900 0.229 0.000 1.176 64 Y CA 1.947 60.264 58.100 0.361 0.000 1.229 64 Y CB -1.309 37.314 38.460 0.273 0.000 0.975 64 Y HN -0.068 nan 8.280 nan 0.000 0.537 65 K N 0.170 120.156 120.400 -0.690 0.000 2.283 65 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 65 K C 1.576 178.097 176.600 -0.132 0.000 1.048 65 K CA 1.181 57.159 56.287 -0.515 0.000 0.948 65 K CB -0.044 32.147 32.500 -0.515 0.000 0.742 65 K HN 0.418 nan 8.250 nan 0.000 0.458 66 E N 0.433 120.615 120.200 -0.031 0.000 2.299 66 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 66 E C 2.045 178.673 176.600 0.046 0.000 0.998 66 E CA 0.443 56.857 56.400 0.023 0.000 0.851 66 E CB -0.066 29.675 29.700 0.069 0.000 0.795 66 E HN 0.034 nan 8.360 nan 0.000 0.492 67 V N 1.602 121.567 119.914 0.086 0.000 2.295 67 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 67 V C 2.237 178.350 176.094 0.031 0.000 1.049 67 V CA 1.839 64.177 62.300 0.063 0.000 1.024 67 V CB -0.376 31.506 31.823 0.098 0.000 0.648 67 V HN 0.240 nan 8.190 nan 0.000 0.447 68 E N -0.275 119.955 120.200 0.050 0.000 2.051 68 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 68 E C 2.322 178.947 176.600 0.043 0.000 0.991 68 E CA 1.897 58.324 56.400 0.044 0.000 0.799 68 E CB -0.242 29.491 29.700 0.056 0.000 0.748 68 E HN 0.572 nan 8.360 nan 0.000 0.449 69 T N 0.603 115.187 114.554 0.051 0.000 2.777 69 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 69 T C 1.928 176.637 174.700 0.015 0.000 1.040 69 T CA 1.119 63.266 62.100 0.079 0.000 1.141 69 T CB -0.184 68.748 68.868 0.106 0.000 0.868 69 T HN 0.234 nan 8.240 nan 0.000 0.444 70 A N 1.662 124.470 122.820 -0.020 0.000 1.933 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 70 A C 2.242 179.768 177.584 -0.097 0.000 1.175 70 A CA 1.590 53.579 52.037 -0.080 0.000 0.628 70 A CB -0.428 18.541 19.000 -0.052 0.000 0.814 70 A HN 0.446 nan 8.150 nan 0.000 0.444 71 K N -0.468 119.899 120.400 -0.054 0.000 2.057 71 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 71 K C 2.451 179.028 176.600 -0.039 0.000 1.049 71 K CA 1.425 57.683 56.287 -0.049 0.000 0.931 71 K CB -0.209 32.273 32.500 -0.030 0.000 0.714 71 K HN 0.466 nan 8.250 nan 0.000 0.440 72 S N 0.511 116.210 115.700 -0.002 0.000 2.383 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 72 S C 2.044 176.671 174.600 0.046 0.000 1.026 72 S CA 1.140 59.391 58.200 0.085 0.000 0.981 72 S CB -0.193 63.123 63.200 0.193 0.000 0.818 72 S HN 0.356 nan 8.310 nan 0.000 0.472 73 A N 0.995 123.636 122.820 -0.298 0.000 1.865 73 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 73 A C 2.367 179.809 177.584 -0.235 0.000 1.191 73 A CA 2.016 53.639 52.037 -0.689 0.000 0.623 73 A CB -1.256 17.171 19.000 -0.955 0.000 0.826 73 A HN 0.464 nan 8.150 nan 0.000 0.444 74 V N 0.294 120.116 119.914 -0.154 0.000 2.407 74 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 74 V C 2.556 178.620 176.094 -0.050 0.000 1.055 74 V CA 2.441 64.695 62.300 -0.077 0.000 1.049 74 V CB -0.685 31.100 31.823 -0.065 0.000 0.662 74 V HN 0.744 nan 8.190 nan 0.000 0.455 75 K N -0.638 119.725 120.400 -0.063 0.000 2.152 75 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 75 K C 1.907 178.405 176.600 -0.170 0.000 1.048 75 K CA 1.550 57.764 56.287 -0.122 0.000 0.933 75 K CB -0.173 32.228 32.500 -0.165 0.000 0.721 75 K HN 0.568 nan 8.250 nan 0.000 0.447 76 H N -1.317 117.746 119.070 -0.012 0.000 2.533 76 H HA 0.121 4.676 4.556 -0.000 0.000 0.271 76 H C 0.909 176.243 175.328 0.011 0.000 1.000 76 H CA 0.813 56.873 56.048 0.019 0.000 1.149 76 H CB 0.850 30.662 29.762 0.082 0.000 1.375 76 H HN 0.578 nan 8.280 nan 0.000 0.582 77 G N 0.757 109.598 108.800 0.068 0.000 2.159 77 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 77 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 77 G C 0.554 175.476 174.900 0.035 0.000 0.977 77 G CA 0.230 45.357 45.100 0.045 0.000 0.652 77 G HN 0.661 nan 8.290 nan 0.000 0.531 78 A N 0.009 122.840 122.820 0.018 0.000 2.332 78 A HA 0.740 5.060 4.320 -0.000 0.000 0.258 78 A C 0.814 178.373 177.584 -0.043 0.000 1.087 78 A CA 0.133 52.161 52.037 -0.016 0.000 0.802 78 A CB 0.246 19.207 19.000 -0.065 0.000 1.042 78 A HN 1.572 nan 8.150 nan 0.000 0.489 79 I N -0.841 119.699 120.570 -0.050 0.000 2.566 79 I HA 0.700 4.870 4.170 -0.000 0.000 0.303 79 I C -0.780 175.367 176.117 0.050 0.000 0.983 79 I CA -0.845 60.440 61.300 -0.026 0.000 1.235 79 I CB 1.509 39.375 38.000 -0.223 0.000 1.386 79 I HN 0.206 nan 8.210 nan 0.000 0.494 80 V N 5.693 125.688 119.914 0.136 0.000 2.487 80 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 80 V C -0.424 175.864 176.094 0.323 0.000 1.028 80 V CA -0.409 61.977 62.300 0.144 0.000 0.860 80 V CB 1.207 33.053 31.823 0.039 0.000 0.991 80 V HN 0.742 nan 8.190 nan 0.000 0.427 81 F N 2.849 122.900 119.950 0.168 0.000 2.611 81 F HA 1.027 5.554 4.527 -0.000 0.000 0.324 81 F C -0.271 175.616 175.800 0.144 0.000 1.061 81 F CA -1.085 57.029 58.000 0.191 0.000 0.954 81 F CB 1.919 41.087 39.000 0.279 0.000 1.301 81 F HN 0.608 nan 8.300 nan 0.000 0.482 82 A N 1.306 124.219 122.820 0.156 0.000 2.475 82 A HA 0.789 5.109 4.320 -0.000 0.000 0.301 82 A C -1.394 176.190 177.584 0.000 0.000 1.059 82 A CA -0.741 51.277 52.037 -0.032 0.000 0.710 82 A CB 1.523 20.524 19.000 0.002 0.000 1.288 82 A HN 0.807 nan 8.150 nan 0.000 0.408 83 S N 2.623 118.303 115.700 -0.033 0.000 2.532 83 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 83 S C -2.968 171.652 174.600 0.034 0.000 1.105 83 S CA -1.041 57.150 58.200 -0.015 0.000 1.018 83 S CB 2.077 65.256 63.200 -0.035 0.000 1.021 83 S HN 0.622 nan 8.310 nan 0.000 0.483 84 P HA 0.289 nan 4.420 nan 0.000 0.292 84 P C 0.082 177.453 177.300 0.118 0.000 1.283 84 P CA -0.665 62.506 63.100 0.120 0.000 0.835 84 P CB 1.043 32.824 31.700 0.134 0.000 1.017 85 W N 1.464 122.743 121.300 -0.036 0.000 2.630 85 W HA 0.098 4.758 4.660 -0.000 0.000 0.275 85 W C 0.193 176.756 176.519 0.073 0.000 1.192 85 W CA 0.394 57.664 57.345 -0.125 0.000 1.410 85 W CB 0.327 29.689 29.460 -0.163 0.000 1.075 85 W HN 0.326 nan 8.180 nan 0.000 0.581 86 N N -0.111 118.818 118.700 0.381 0.000 2.225 86 N HA 0.282 5.022 4.740 -0.000 0.000 0.298 86 N C -2.747 172.906 175.510 0.238 0.000 1.076 86 N CA -1.367 51.856 53.050 0.289 0.000 0.792 86 N CB 1.901 40.556 38.487 0.280 0.000 1.498 86 N HN -0.393 nan 8.380 nan 0.000 0.474 87 P HA 0.202 nan 4.420 nan 0.000 0.271 87 P C -2.484 174.816 177.300 -0.001 0.000 1.244 87 P CA -0.726 62.401 63.100 0.044 0.000 0.793 87 P CB -0.349 31.248 31.700 -0.172 0.000 0.984 88 P HA -0.083 nan 4.420 nan 0.000 0.264 88 P C 1.038 178.339 177.300 0.002 0.000 1.183 88 P CA 0.627 63.692 63.100 -0.059 0.000 0.763 88 P CB 0.070 31.711 31.700 -0.097 0.000 0.807 89 S N 2.574 118.291 115.700 0.030 0.000 2.392 89 S HA -0.269 4.201 4.470 -0.000 0.000 0.232 89 S C 1.405 176.024 174.600 0.031 0.000 1.041 89 S CA 1.775 59.999 58.200 0.040 0.000 1.026 89 S CB -1.118 62.110 63.200 0.047 0.000 0.845 89 S HN 0.640 nan 8.310 nan 0.000 0.465 90 D N 1.014 121.430 120.400 0.027 0.000 2.351 90 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 90 D C 1.667 177.986 176.300 0.033 0.000 0.968 90 D CA 0.879 54.897 54.000 0.030 0.000 0.899 90 D CB -0.296 40.523 40.800 0.031 0.000 0.907 90 D HN 0.520 nan 8.370 nan 0.000 0.514 91 M N 0.470 120.086 119.600 0.027 0.000 2.441 91 M HA 0.124 4.604 4.480 -0.000 0.000 0.244 91 M C 0.151 176.452 176.300 0.003 0.000 1.122 91 M CA 0.035 55.352 55.300 0.028 0.000 1.041 91 M CB 1.485 34.102 32.600 0.028 0.000 1.438 91 M HN -0.194 nan 8.290 nan 0.000 0.484 92 V N 2.305 122.223 119.914 0.008 0.000 2.427 92 V HA 0.226 4.345 4.120 -0.000 0.000 0.286 92 V C -0.083 176.030 176.094 0.031 0.000 1.034 92 V CA -0.674 61.632 62.300 0.009 0.000 0.893 92 V CB 1.569 33.411 31.823 0.031 0.000 0.982 92 V HN 0.324 nan 8.190 nan 0.000 0.452 93 E N 2.380 122.603 120.200 0.038 0.000 2.277 93 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 93 E C -0.595 176.085 176.600 0.134 0.000 0.901 93 E CA -0.809 55.625 56.400 0.058 0.000 0.782 93 E CB 2.014 31.726 29.700 0.020 0.000 1.228 93 E HN 0.598 nan 8.360 nan 0.000 0.424 94 T N -0.226 114.402 114.554 0.122 0.000 2.913 94 T HA 0.582 4.931 4.350 -0.000 0.000 0.287 94 T C -0.141 174.700 174.700 0.234 0.000 1.008 94 T CA -0.619 61.573 62.100 0.154 0.000 1.067 94 T CB 0.188 69.089 68.868 0.054 0.000 0.996 94 T HN 0.548 nan 8.240 nan 0.000 0.513 95 F N -0.714 119.215 119.950 -0.036 0.000 2.711 95 F HA 0.598 5.125 4.527 -0.000 0.000 0.313 95 F C -0.996 174.762 175.800 -0.071 0.000 1.141 95 F CA -1.518 56.446 58.000 -0.061 0.000 0.941 95 F CB 1.283 40.238 39.000 -0.075 0.000 1.349 95 F HN 0.522 nan 8.300 nan 0.000 0.464 96 N N 2.329 120.928 118.700 -0.168 0.000 2.439 96 N HA 0.193 4.933 4.740 -0.000 0.000 0.243 96 N C -1.201 174.075 175.510 -0.390 0.000 1.088 96 N CA -0.232 52.656 53.050 -0.270 0.000 0.940 96 N CB 0.504 38.930 38.487 -0.102 0.000 1.180 96 N HN 0.788 nan 8.380 nan 0.000 0.505 97 R N 3.523 123.614 120.500 -0.681 0.000 2.233 97 R HA 0.180 4.519 4.340 -0.000 0.000 0.334 97 R C -0.279 175.798 176.300 -0.372 0.000 1.037 97 R CA -0.320 55.431 56.100 -0.581 0.000 0.920 97 R CB -0.089 29.644 30.300 -0.944 0.000 1.137 97 R HN 0.531 nan 8.270 nan 0.000 0.492 98 N N 3.164 121.729 118.700 -0.225 0.000 2.696 98 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 98 N C 0.607 176.021 175.510 -0.161 0.000 1.090 98 N CA 1.633 54.580 53.050 -0.170 0.000 0.716 98 N CB -1.111 37.265 38.487 -0.185 0.000 1.020 98 N HN 1.047 nan 8.380 nan 0.000 0.548 99 G N -1.199 107.504 108.800 -0.162 0.000 2.195 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 99 G C -0.460 174.350 174.900 -0.151 0.000 0.990 99 G CA 0.210 45.229 45.100 -0.134 0.000 0.639 99 G HN 0.548 nan 8.290 nan 0.000 0.514 100 D N 1.631 121.906 120.400 -0.209 0.000 2.380 100 D HA 0.475 5.114 4.640 -0.000 0.000 0.230 100 D C 1.882 178.030 176.300 -0.254 0.000 1.154 100 D CA 0.511 54.391 54.000 -0.200 0.000 0.859 100 D CB 0.873 41.553 40.800 -0.199 0.000 1.045 100 D HN 0.262 nan 8.370 nan 0.000 0.495 101 T N -0.596 113.851 114.554 -0.178 0.000 3.118 101 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 101 T C 1.410 176.018 174.700 -0.153 0.000 1.139 101 T CA 0.503 62.502 62.100 -0.168 0.000 1.085 101 T CB -0.076 68.731 68.868 -0.101 0.000 0.934 101 T HN 0.232 nan 8.240 nan 0.000 0.518 102 S N 0.354 115.970 115.700 -0.140 0.000 2.557 102 S HA 0.622 5.092 4.470 -0.000 0.000 0.223 102 S C 0.910 175.457 174.600 -0.087 0.000 0.969 102 S CA -0.381 57.765 58.200 -0.089 0.000 0.927 102 S CB -0.280 62.885 63.200 -0.058 0.000 0.806 102 S HN 0.696 nan 8.310 nan 0.000 0.489 103 A N 1.840 124.528 122.820 -0.220 0.000 2.511 103 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 103 A C 0.176 177.796 177.584 0.061 0.000 1.069 103 A CA -0.109 51.812 52.037 -0.194 0.000 0.763 103 A CB 0.167 18.723 19.000 -0.741 0.000 1.001 103 A HN 0.562 nan 8.150 nan 0.000 0.498 104 K N 1.040 121.660 120.400 0.367 0.000 2.156 104 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 104 K C 0.019 176.937 176.600 0.529 0.000 0.950 104 K CA -0.530 55.989 56.287 0.387 0.000 0.849 104 K CB 1.766 34.403 32.500 0.227 0.000 1.100 104 K HN 0.908 nan 8.250 nan 0.000 0.434 105 R N 0.895 121.567 120.500 0.288 0.000 2.781 105 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 105 R C -1.574 174.629 176.300 -0.163 0.000 1.025 105 R CA -1.079 55.011 56.100 -0.018 0.000 0.914 105 R CB 0.410 30.537 30.300 -0.287 0.000 1.236 105 R HN 0.350 nan 8.270 nan 0.000 0.465 106 L N 1.666 122.639 121.223 -0.416 0.000 2.367 106 L HA 0.315 4.654 4.340 -0.000 0.000 0.275 106 L C -0.461 176.390 176.870 -0.032 0.000 1.129 106 L CA 0.129 54.764 54.840 -0.341 0.000 0.839 106 L CB 0.663 42.260 42.059 -0.771 0.000 1.133 106 L HN 0.550 nan 8.230 nan 0.000 0.453 107 K N 4.529 124.954 120.400 0.042 0.000 2.489 107 K HA -0.046 4.274 4.320 -0.000 0.000 0.278 107 K C 0.307 177.078 176.600 0.286 0.000 1.000 107 K CA 0.202 56.562 56.287 0.121 0.000 1.012 107 K CB 0.290 32.831 32.500 0.068 0.000 0.903 107 K HN 0.486 nan 8.250 nan 0.000 0.485 108 Y N 1.690 121.930 120.300 -0.100 0.000 2.333 108 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 108 Y C 1.781 177.557 175.900 -0.208 0.000 1.144 108 Y CA 1.205 59.120 58.100 -0.309 0.000 1.228 108 Y CB -0.448 37.839 38.460 -0.288 0.000 0.985 108 Y HN 0.671 nan 8.280 nan 0.000 0.542 109 N N -0.771 117.993 118.700 0.106 0.000 2.336 109 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 109 N C 0.638 176.237 175.510 0.148 0.000 1.113 109 N CA 0.405 53.508 53.050 0.089 0.000 0.858 109 N CB 0.013 38.537 38.487 0.062 0.000 0.970 109 N HN 0.048 nan 8.380 nan 0.000 0.471 110 K N -0.247 120.290 120.400 0.229 0.000 2.414 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 110 K C 0.258 177.113 176.600 0.425 0.000 1.026 110 K CA -0.390 56.056 56.287 0.265 0.000 1.108 110 K CB -0.054 32.559 32.500 0.189 0.000 0.855 110 K HN 0.073 nan 8.250 nan 0.000 0.517 111 Y N 1.441 121.867 120.300 0.211 0.000 2.181 111 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 111 Y C 2.393 178.536 175.900 0.405 0.000 1.146 111 Y CA 1.095 59.420 58.100 0.376 0.000 1.164 111 Y CB -0.638 38.009 38.460 0.311 0.000 0.982 111 Y HN 0.092 nan 8.280 nan 0.000 0.515 112 A N -0.221 122.828 122.820 0.382 0.000 1.873 112 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 112 A C 2.470 180.212 177.584 0.263 0.000 1.186 112 A CA 1.749 53.933 52.037 0.246 0.000 0.616 112 A CB -1.197 17.896 19.000 0.155 0.000 0.823 112 A HN 0.358 nan 8.150 nan 0.000 0.442 113 A N -1.842 121.142 122.820 0.272 0.000 2.019 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 113 A C 2.080 179.866 177.584 0.338 0.000 1.164 113 A CA 1.655 53.844 52.037 0.254 0.000 0.644 113 A CB -0.650 18.476 19.000 0.211 0.000 0.805 113 A HN 0.720 nan 8.150 nan 0.000 0.449 114 Y N 0.343 120.805 120.300 0.270 0.000 2.243 114 Y HA 0.118 4.668 4.550 -0.000 0.000 0.293 114 Y C 2.590 178.720 175.900 0.383 0.000 1.124 114 Y CA 0.681 58.959 58.100 0.296 0.000 1.159 114 Y CB -0.673 37.927 38.460 0.233 0.000 1.008 114 Y HN 0.286 nan 8.280 nan 0.000 0.527 115 A N 0.147 123.191 122.820 0.373 0.000 1.917 115 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 115 A C 2.148 179.802 177.584 0.116 0.000 1.182 115 A CA 2.206 54.382 52.037 0.231 0.000 0.633 115 A CB -0.876 18.220 19.000 0.160 0.000 0.819 115 A HN 0.549 nan 8.150 nan 0.000 0.448 116 Q N -0.660 119.239 119.800 0.164 0.000 2.079 116 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 116 Q C 1.844 177.955 176.000 0.185 0.000 0.974 116 Q CA 2.374 58.268 55.803 0.151 0.000 0.840 116 Q CB -0.635 28.200 28.738 0.162 0.000 0.898 116 Q HN 0.855 nan 8.270 nan 0.000 0.430 117 H N -0.391 118.760 119.070 0.135 0.000 2.353 117 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 117 H C 1.651 177.044 175.328 0.109 0.000 1.103 117 H CA 2.195 58.358 56.048 0.192 0.000 1.293 117 H CB -0.228 29.661 29.762 0.212 0.000 1.372 117 H HN 0.307 nan 8.280 nan 0.000 0.501 118 L N -0.144 121.000 121.223 -0.131 0.000 2.017 118 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 118 L C 2.388 179.203 176.870 -0.092 0.000 1.073 118 L CA 1.262 55.973 54.840 -0.216 0.000 0.745 118 L CB -0.537 41.387 42.059 -0.226 0.000 0.894 118 L HN 0.367 nan 8.230 nan 0.000 0.432 119 N N 0.204 118.891 118.700 -0.022 0.000 2.104 119 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 119 N C 1.456 176.975 175.510 0.015 0.000 1.024 119 N CA 1.484 54.536 53.050 0.003 0.000 0.853 119 N CB -0.416 38.087 38.487 0.026 0.000 1.008 119 N HN 0.279 nan 8.380 nan 0.000 0.424 120 D N -0.226 120.215 120.400 0.068 0.000 2.182 120 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 120 D C 1.645 177.961 176.300 0.027 0.000 0.986 120 D CA 0.499 54.593 54.000 0.158 0.000 0.847 120 D CB -0.345 40.672 40.800 0.362 0.000 0.942 120 D HN 0.257 nan 8.370 nan 0.000 0.467 121 F N 0.692 120.371 119.950 -0.452 0.000 2.163 121 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 121 F C 2.116 177.689 175.800 -0.379 0.000 1.094 121 F CA 0.700 58.169 58.000 -0.885 0.000 1.290 121 F CB -0.158 38.146 39.000 -1.160 0.000 1.017 121 F HN -0.220 nan 8.300 nan 0.000 0.483 122 V N 0.075 119.894 119.914 -0.159 0.000 2.255 122 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 122 V C 2.357 178.354 176.094 -0.161 0.000 1.051 122 V CA 2.557 64.773 62.300 -0.141 0.000 1.018 122 V CB -1.265 30.527 31.823 -0.051 0.000 0.641 122 V HN 0.414 nan 8.190 nan 0.000 0.445 123 T N -0.013 114.490 114.554 -0.085 0.000 2.684 123 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 123 T C 1.658 176.323 174.700 -0.059 0.000 1.036 123 T CA 2.167 64.241 62.100 -0.044 0.000 1.148 123 T CB -0.450 68.436 68.868 0.029 0.000 0.863 123 T HN 0.483 nan 8.240 nan 0.000 0.436 124 F N 1.545 121.385 119.950 -0.183 0.000 2.095 124 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 124 F C 2.137 177.783 175.800 -0.256 0.000 1.104 124 F CA 1.286 59.194 58.000 -0.153 0.000 1.232 124 F CB -0.289 38.666 39.000 -0.074 0.000 0.987 124 F HN 0.002 nan 8.300 nan 0.000 0.475 125 M N 0.363 119.731 119.600 -0.387 0.000 2.175 125 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 125 M C 2.207 178.315 176.300 -0.320 0.000 1.063 125 M CA 1.574 56.619 55.300 -0.425 0.000 1.119 125 M CB -1.272 31.050 32.600 -0.462 0.000 1.377 125 M HN 0.177 nan 8.290 nan 0.000 0.415 126 K N 0.894 121.148 120.400 -0.243 0.000 2.032 126 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 126 K C 1.485 177.972 176.600 -0.189 0.000 1.048 126 K CA 1.537 57.721 56.287 -0.172 0.000 0.927 126 K CB -0.061 32.368 32.500 -0.119 0.000 0.712 126 K HN 0.232 nan 8.250 nan 0.000 0.441 127 N N 1.037 119.599 118.700 -0.229 0.000 2.585 127 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 127 N C 0.081 175.424 175.510 -0.279 0.000 1.102 127 N CA 0.728 53.645 53.050 -0.222 0.000 0.920 127 N CB -0.078 38.288 38.487 -0.201 0.000 0.963 127 N HN 0.350 nan 8.380 nan 0.000 0.447 128 N N -0.380 118.111 118.700 -0.348 0.000 2.235 128 N HA 0.115 4.855 4.740 -0.000 0.000 0.231 128 N C 0.499 175.895 175.510 -0.189 0.000 1.177 128 N CA 0.226 53.097 53.050 -0.298 0.000 0.874 128 N CB 1.282 39.517 38.487 -0.420 0.000 1.097 128 N HN 0.151 nan 8.380 nan 0.000 0.518 129 G N 0.699 109.403 108.800 -0.160 0.000 2.137 129 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 129 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 129 G C -0.256 174.585 174.900 -0.097 0.000 1.002 129 G CA -0.082 44.953 45.100 -0.109 0.000 0.702 129 G HN 0.175 nan 8.290 nan 0.000 0.515 130 V N 1.363 121.206 119.914 -0.118 0.000 2.349 130 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 130 V C -0.446 175.600 176.094 -0.080 0.000 1.014 130 V CA -1.443 60.802 62.300 -0.092 0.000 0.826 130 V CB 1.496 33.257 31.823 -0.105 0.000 1.009 130 V HN 0.316 nan 8.190 nan 0.000 0.431 131 N N 4.570 123.247 118.700 -0.039 0.000 2.415 131 N HA 0.235 4.975 4.740 -0.000 0.000 0.250 131 N C -0.425 175.101 175.510 0.028 0.000 1.127 131 N CA -0.373 52.666 53.050 -0.019 0.000 0.945 131 N CB 1.361 39.845 38.487 -0.004 0.000 1.196 131 N HN 0.505 nan 8.380 nan 0.000 0.499 132 L N 2.833 124.064 121.223 0.013 0.000 2.477 132 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 132 L C 1.232 178.180 176.870 0.130 0.000 1.157 132 L CA 0.199 55.087 54.840 0.080 0.000 0.889 132 L CB 0.156 42.243 42.059 0.047 0.000 1.158 132 L HN 0.480 nan 8.230 nan 0.000 0.473 133 Y N 4.852 125.206 120.300 0.090 0.000 2.263 133 Y HA 0.240 4.790 4.550 -0.000 0.000 0.292 133 Y C 0.856 176.781 175.900 0.043 0.000 1.130 133 Y CA 1.080 59.235 58.100 0.091 0.000 1.179 133 Y CB 0.319 38.883 38.460 0.174 0.000 0.998 133 Y HN 0.672 nan 8.280 nan 0.000 0.532 134 A N -0.443 122.524 122.820 0.245 0.000 2.599 134 A HA 0.613 4.933 4.320 -0.000 0.000 0.290 134 A C -1.956 175.716 177.584 0.148 0.000 1.101 134 A CA -0.566 51.513 52.037 0.070 0.000 0.674 134 A CB 0.971 19.910 19.000 -0.100 0.000 1.277 134 A HN 0.167 nan 8.150 nan 0.000 0.419 135 I N 0.216 120.814 120.570 0.047 0.000 2.692 135 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 135 I C -0.177 175.934 176.117 -0.010 0.000 1.200 135 I CA -0.210 61.120 61.300 0.051 0.000 1.036 135 I CB 2.136 40.143 38.000 0.013 0.000 1.258 135 I HN 0.725 nan 8.210 nan 0.000 0.421 136 S N 3.874 119.569 115.700 -0.007 0.000 2.616 136 S HA 0.368 4.838 4.470 -0.000 0.000 0.277 136 S C 0.927 175.437 174.600 -0.150 0.000 1.234 136 S CA -0.585 57.568 58.200 -0.079 0.000 1.028 136 S CB 1.754 64.920 63.200 -0.057 0.000 0.988 136 S HN 0.473 nan 8.310 nan 0.000 0.522 137 V N 2.083 121.860 119.914 -0.228 0.000 2.379 137 V HA 0.077 4.197 4.120 -0.000 0.000 0.245 137 V C 0.684 176.516 176.094 -0.437 0.000 1.044 137 V CA 1.545 63.612 62.300 -0.388 0.000 1.036 137 V CB -0.753 30.726 31.823 -0.573 0.000 0.664 137 V HN 0.857 nan 8.190 nan 0.000 0.453 138 Q N -0.377 119.144 119.800 -0.465 0.000 2.430 138 Q HA 0.260 4.600 4.340 -0.000 0.000 0.253 138 Q C -0.914 174.819 176.000 -0.446 0.000 0.945 138 Q CA -0.361 55.161 55.803 -0.468 0.000 0.964 138 Q CB 0.771 29.007 28.738 -0.836 0.000 1.460 138 Q HN 0.356 nan 8.270 nan 0.000 0.428 139 N N 2.919 121.279 118.700 -0.567 0.000 2.440 139 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 139 N C -0.854 174.375 175.510 -0.467 0.000 1.239 139 N CA 0.668 53.269 53.050 -0.749 0.000 0.909 139 N CB 0.398 37.863 38.487 -1.703 0.000 1.066 139 N HN 0.682 nan 8.380 nan 0.000 0.474 140 E N 1.658 121.692 120.200 -0.277 0.000 2.197 140 E HA -0.187 4.163 4.350 -0.000 0.000 0.184 140 E C -1.711 175.012 176.600 0.205 0.000 1.439 140 E CA 0.126 56.556 56.400 0.051 0.000 0.688 140 E CB -0.519 29.384 29.700 0.339 0.000 1.090 140 E HN 0.687 nan 8.360 nan 0.000 0.341 141 P HA -0.159 nan 4.420 nan 0.000 0.228 141 P C 0.534 178.003 177.300 0.283 0.000 1.151 141 P CA 1.358 64.567 63.100 0.181 0.000 0.770 141 P CB 0.153 31.875 31.700 0.036 0.000 0.786 142 D N -2.750 117.816 120.400 0.278 0.000 2.424 142 D HA -0.016 4.623 4.640 -0.000 0.000 0.220 142 D C -0.257 176.244 176.300 0.335 0.000 1.150 142 D CA -0.698 53.562 54.000 0.433 0.000 0.831 142 D CB -0.821 40.242 40.800 0.437 0.000 0.981 142 D HN 0.153 nan 8.370 nan 0.000 0.500 143 Y N 0.562 120.674 120.300 -0.314 0.000 2.813 143 Y HA 0.474 5.024 4.550 -0.000 0.000 0.269 143 Y C -0.461 174.749 175.900 -1.151 0.000 0.963 143 Y CA -0.699 56.984 58.100 -0.694 0.000 1.147 143 Y CB 0.759 38.778 38.460 -0.735 0.000 1.174 143 Y HN 0.055 nan 8.280 nan 0.000 0.606 144 A N 0.332 121.856 122.820 -2.159 0.000 2.827 144 A HA 0.179 4.499 4.320 -0.000 0.000 0.300 144 A C 1.100 177.603 177.584 -1.802 0.000 1.237 144 A CA -0.103 50.586 52.037 -2.247 0.000 0.964 144 A CB -0.741 17.255 19.000 -1.673 0.000 1.143 144 A HN 0.800 nan 8.150 nan 0.000 0.554 145 H N 1.016 119.282 119.070 -1.340 0.000 2.390 145 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 145 H C 1.049 176.079 175.328 -0.497 0.000 1.106 145 H CA 2.503 58.206 56.048 -0.574 0.000 1.297 145 H CB 0.286 29.713 29.762 -0.558 0.000 1.375 145 H HN 0.592 nan 8.280 nan 0.000 0.509 146 E N -1.238 118.495 120.200 -0.779 0.000 2.499 146 E HA 0.169 4.519 4.350 -0.000 0.000 0.199 146 E C -0.446 176.182 176.600 0.046 0.000 1.016 146 E CA -0.015 56.167 56.400 -0.364 0.000 0.933 146 E CB 0.512 30.118 29.700 -0.157 0.000 1.050 146 E HN 0.605 nan 8.360 nan 0.000 0.462 147 W N -1.591 119.672 121.300 -0.061 0.000 4.080 147 W HA 0.421 5.081 4.660 -0.000 0.000 0.386 147 W C -0.826 175.671 176.519 -0.038 0.000 2.473 147 W CA -0.650 56.719 57.345 0.041 0.000 1.272 147 W CB 0.169 29.753 29.460 0.205 0.000 1.755 147 W HN -0.458 nan 8.180 nan 0.000 0.585 148 T N 1.314 116.121 114.554 0.422 0.000 2.770 148 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 148 T C -1.349 173.542 174.700 0.318 0.000 0.988 148 T CA -0.156 62.119 62.100 0.292 0.000 0.957 148 T CB 0.252 69.295 68.868 0.292 0.000 0.930 148 T HN 0.231 nan 8.240 nan 0.000 0.443 149 W N 2.524 124.002 121.300 0.297 0.000 2.261 149 W HA 0.530 5.190 4.660 -0.000 0.000 0.323 149 W C -0.771 175.938 176.519 0.315 0.000 1.243 149 W CA -0.345 57.197 57.345 0.328 0.000 1.210 149 W CB 0.665 30.317 29.460 0.321 0.000 1.149 149 W HN 0.577 nan 8.180 nan 0.000 0.562 150 W N 1.686 123.185 121.300 0.332 0.000 2.998 150 W HA 0.415 5.075 4.660 -0.000 0.000 0.335 150 W C 0.038 176.690 176.519 0.220 0.000 1.110 150 W CA -1.505 55.962 57.345 0.202 0.000 1.230 150 W CB 0.677 30.183 29.460 0.077 0.000 1.405 150 W HN 0.227 nan 8.180 nan 0.000 0.493 151 T N -0.428 114.356 114.554 0.383 0.000 2.828 151 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 151 T C -1.704 173.150 174.700 0.258 0.000 1.019 151 T CA -1.217 61.052 62.100 0.281 0.000 1.031 151 T CB 1.308 70.291 68.868 0.192 0.000 1.001 151 T HN 0.101 nan 8.240 nan 0.000 0.531 152 P HA -0.150 nan 4.420 nan 0.000 0.216 152 P C 1.811 179.206 177.300 0.158 0.000 1.154 152 P CA 1.185 64.381 63.100 0.160 0.000 0.865 152 P CB 0.039 31.815 31.700 0.128 0.000 0.789 153 Q N -0.550 119.338 119.800 0.147 0.000 2.187 153 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 153 Q C 2.090 178.182 176.000 0.154 0.000 0.957 153 Q CA 1.221 57.100 55.803 0.126 0.000 0.857 153 Q CB -0.462 28.331 28.738 0.092 0.000 0.929 153 Q HN 0.474 nan 8.270 nan 0.000 0.453 154 E N 0.383 120.702 120.200 0.197 0.000 2.051 154 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 154 E C 2.025 178.916 176.600 0.484 0.000 0.991 154 E CA 0.710 57.282 56.400 0.286 0.000 0.799 154 E CB 0.014 29.875 29.700 0.269 0.000 0.748 154 E HN 0.211 nan 8.360 nan 0.000 0.449 155 I N 0.928 121.749 120.570 0.419 0.000 2.163 155 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 155 I C 2.553 178.826 176.117 0.260 0.000 1.085 155 I CA 0.936 62.404 61.300 0.280 0.000 1.347 155 I CB -0.928 37.134 38.000 0.104 0.000 1.044 155 I HN 0.211 nan 8.210 nan 0.000 0.408 156 L N 1.169 122.515 121.223 0.204 0.000 2.013 156 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 156 L C 2.809 179.789 176.870 0.184 0.000 1.073 156 L CA 1.965 56.901 54.840 0.160 0.000 0.753 156 L CB -0.798 41.332 42.059 0.119 0.000 0.890 156 L HN 0.150 nan 8.230 nan 0.000 0.432 157 R N -1.548 119.085 120.500 0.221 0.000 2.080 157 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 157 R C 2.433 178.924 176.300 0.319 0.000 1.137 157 R CA 2.127 58.352 56.100 0.209 0.000 0.943 157 R CB -0.689 29.694 30.300 0.139 0.000 0.846 157 R HN 0.439 nan 8.270 nan 0.000 0.431 158 F N 0.756 120.917 119.950 0.353 0.000 2.161 158 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 158 F C 2.139 178.029 175.800 0.151 0.000 1.089 158 F CA 1.464 59.645 58.000 0.302 0.000 1.282 158 F CB 0.012 39.157 39.000 0.241 0.000 1.010 158 F HN 0.046 nan 8.300 nan 0.000 0.485 159 M N -0.165 119.583 119.600 0.247 0.000 2.156 159 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 159 M C 2.238 178.546 176.300 0.014 0.000 1.067 159 M CA 1.502 56.868 55.300 0.110 0.000 1.131 159 M CB -1.210 31.463 32.600 0.120 0.000 1.368 159 M HN 0.129 nan 8.290 nan 0.000 0.416 160 R N -0.104 120.418 120.500 0.037 0.000 2.092 160 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 160 R C 1.652 177.935 176.300 -0.029 0.000 1.119 160 R CA 1.231 57.336 56.100 0.008 0.000 0.970 160 R CB 0.025 30.341 30.300 0.027 0.000 0.864 160 R HN 0.491 nan 8.270 nan 0.000 0.440 161 E N -1.613 118.558 120.200 -0.047 0.000 2.465 161 E HA 0.076 4.426 4.350 -0.000 0.000 0.209 161 E C 0.535 177.048 176.600 -0.145 0.000 0.951 161 E CA 0.225 56.587 56.400 -0.063 0.000 0.997 161 E CB 0.652 30.345 29.700 -0.012 0.000 1.025 161 E HN 0.327 nan 8.360 nan 0.000 0.500 162 N N -0.198 118.303 118.700 -0.331 0.000 2.380 162 N HA 0.114 4.854 4.740 -0.000 0.000 0.227 162 N C 1.419 176.612 175.510 -0.529 0.000 1.139 162 N CA 0.548 53.291 53.050 -0.512 0.000 0.843 162 N CB 0.399 38.342 38.487 -0.907 0.000 1.327 162 N HN -0.014 nan 8.380 nan 0.000 0.470 163 A N 0.844 123.347 122.820 -0.528 0.000 2.019 163 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 163 A C 2.199 179.707 177.584 -0.126 0.000 1.164 163 A CA 1.719 53.613 52.037 -0.239 0.000 0.644 163 A CB -1.178 17.785 19.000 -0.061 0.000 0.805 163 A HN 0.347 nan 8.150 nan 0.000 0.449 164 G N -0.165 108.560 108.800 -0.125 0.000 2.448 164 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 164 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 164 G C 1.678 176.536 174.900 -0.071 0.000 1.127 164 G CA 1.402 46.453 45.100 -0.081 0.000 0.766 164 G HN 0.898 nan 8.290 nan 0.000 0.552 165 S N -0.485 115.165 115.700 -0.083 0.000 2.631 165 S HA 0.325 4.795 4.470 -0.000 0.000 0.217 165 S C 0.667 175.243 174.600 -0.040 0.000 0.958 165 S CA -0.555 57.612 58.200 -0.055 0.000 0.920 165 S CB -0.263 62.906 63.200 -0.052 0.000 0.776 165 S HN 0.195 nan 8.310 nan 0.000 0.517 166 I N 2.634 123.177 120.570 -0.044 0.000 2.365 166 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 166 I C 0.076 176.171 176.117 -0.037 0.000 1.004 166 I CA -0.683 60.601 61.300 -0.027 0.000 1.311 166 I CB 1.039 39.035 38.000 -0.008 0.000 1.401 166 I HN 0.108 nan 8.210 nan 0.000 0.491 167 N N 6.341 125.021 118.700 -0.032 0.000 2.466 167 N HA 0.364 5.104 4.740 -0.000 0.000 0.251 167 N C -0.360 175.118 175.510 -0.053 0.000 1.164 167 N CA 0.000 53.026 53.050 -0.041 0.000 0.888 167 N CB 0.622 39.090 38.487 -0.032 0.000 1.177 167 N HN 0.652 nan 8.380 nan 0.000 0.498 168 A N -0.027 122.755 122.820 -0.063 0.000 2.602 168 A HA 0.537 4.857 4.320 -0.000 0.000 0.290 168 A C -0.403 177.110 177.584 -0.118 0.000 1.114 168 A CA -0.801 51.183 52.037 -0.088 0.000 0.683 168 A CB 1.538 20.506 19.000 -0.053 0.000 1.281 168 A HN 0.154 nan 8.150 nan 0.000 0.416 169 R N -0.131 120.259 120.500 -0.184 0.000 2.623 169 R HA 0.347 4.686 4.340 -0.000 0.000 0.271 169 R C -0.827 175.372 176.300 -0.169 0.000 1.043 169 R CA 0.005 55.977 56.100 -0.213 0.000 1.083 169 R CB 0.381 30.477 30.300 -0.340 0.000 0.974 169 R HN 0.368 nan 8.270 nan 0.000 0.436 170 V N 5.596 125.419 119.914 -0.152 0.000 2.370 170 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 170 V C 0.336 176.328 176.094 -0.171 0.000 1.029 170 V CA -0.461 61.769 62.300 -0.117 0.000 0.870 170 V CB 1.309 33.098 31.823 -0.056 0.000 0.984 170 V HN 0.552 nan 8.190 nan 0.000 0.451 171 I N 4.520 124.981 120.570 -0.183 0.000 2.353 171 I HA 0.782 4.952 4.170 -0.000 0.000 0.293 171 I C 0.324 176.346 176.117 -0.158 0.000 0.992 171 I CA -0.022 61.143 61.300 -0.225 0.000 1.268 171 I CB 1.540 39.388 38.000 -0.253 0.000 1.387 171 I HN 0.728 nan 8.210 nan 0.000 0.478 172 A N 7.945 130.679 122.820 -0.143 0.000 2.606 172 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 172 A C -2.547 174.979 177.584 -0.096 0.000 1.082 172 A CA -0.922 51.037 52.037 -0.130 0.000 0.685 172 A CB 1.768 20.714 19.000 -0.089 0.000 1.284 172 A HN 0.486 nan 8.150 nan 0.000 0.408 173 P HA 0.159 nan 4.420 nan 0.000 0.267 173 P C -0.321 176.852 177.300 -0.212 0.000 1.289 173 P CA 0.317 63.328 63.100 -0.148 0.000 0.866 173 P CB 0.282 31.935 31.700 -0.078 0.000 1.309 174 E N -0.214 119.849 120.200 -0.229 0.000 2.320 174 E HA -0.158 4.192 4.350 -0.000 0.000 0.234 174 E C -0.087 176.254 176.600 -0.432 0.000 1.183 174 E CA 0.193 56.355 56.400 -0.396 0.000 0.713 174 E CB -2.303 27.140 29.700 -0.427 0.000 1.226 174 E HN 0.231 nan 8.360 nan 0.000 0.382 175 S N -0.162 115.399 115.700 -0.233 0.000 2.573 175 S HA 0.041 4.511 4.470 -0.000 0.000 0.297 175 S C 1.074 175.560 174.600 -0.191 0.000 1.280 175 S CA 0.419 58.550 58.200 -0.116 0.000 1.061 175 S CB 0.244 63.408 63.200 -0.061 0.000 0.812 175 S HN 0.413 nan 8.310 nan 0.000 0.500 176 F N 2.817 122.685 119.950 -0.137 0.000 2.333 176 F HA 0.093 4.619 4.527 -0.000 0.000 0.300 176 F C 1.755 177.542 175.800 -0.022 0.000 1.083 176 F CA 1.250 59.202 58.000 -0.079 0.000 1.395 176 F CB -0.090 38.813 39.000 -0.163 0.000 1.056 176 F HN 0.673 nan 8.300 nan 0.000 0.529 177 Q N -1.314 118.004 119.800 -0.803 0.000 2.064 177 Q HA 0.057 4.396 4.340 -0.000 0.000 0.213 177 Q C -0.506 175.314 176.000 -0.299 0.000 0.779 177 Q CA -0.418 54.955 55.803 -0.717 0.000 1.032 177 Q CB 0.142 28.127 28.738 -1.256 0.000 1.203 177 Q HN 0.330 nan 8.270 nan 0.000 0.457 178 Y N 0.038 120.112 120.300 -0.377 0.000 3.477 178 Y HA -0.258 4.292 4.550 -0.000 0.000 0.216 178 Y C -1.370 174.357 175.900 -0.288 0.000 1.296 178 Y CA 0.444 58.363 58.100 -0.302 0.000 1.535 178 Y CB -1.710 36.579 38.460 -0.284 0.000 1.482 178 Y HN 0.227 nan 8.280 nan 0.000 0.597 179 L N 2.095 123.239 121.223 -0.130 0.000 2.369 179 L HA 0.061 4.401 4.340 -0.000 0.000 0.279 179 L C 1.592 178.371 176.870 -0.152 0.000 1.108 179 L CA -0.354 54.400 54.840 -0.143 0.000 0.852 179 L CB 0.597 42.621 42.059 -0.059 0.000 1.169 179 L HN -0.036 nan 8.230 nan 0.000 0.452 180 K N 2.438 122.687 120.400 -0.253 0.000 2.211 180 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 180 K C 1.674 178.249 176.600 -0.042 0.000 1.050 180 K CA 0.820 56.943 56.287 -0.274 0.000 0.945 180 K CB -0.386 31.899 32.500 -0.359 0.000 0.732 180 K HN 0.715 nan 8.250 nan 0.000 0.451 181 N N 1.535 120.228 118.700 -0.012 0.000 2.192 181 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 181 N C 1.652 177.205 175.510 0.071 0.000 1.013 181 N CA 1.123 54.200 53.050 0.044 0.000 0.863 181 N CB -0.606 37.911 38.487 0.052 0.000 0.990 181 N HN 0.120 nan 8.380 nan 0.000 0.430 182 L N 0.717 121.980 121.223 0.066 0.000 2.240 182 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 182 L C 2.090 179.013 176.870 0.088 0.000 1.106 182 L CA 1.440 56.331 54.840 0.085 0.000 0.793 182 L CB -0.356 41.750 42.059 0.079 0.000 0.927 182 L HN 0.464 nan 8.230 nan 0.000 0.446 183 S N -3.720 112.044 115.700 0.107 0.000 2.505 183 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 183 S C 1.496 176.217 174.600 0.203 0.000 1.018 183 S CA -0.052 58.245 58.200 0.163 0.000 0.911 183 S CB -0.215 63.125 63.200 0.233 0.000 0.818 183 S HN 0.250 nan 8.310 nan 0.000 0.497 184 D N 3.412 123.932 120.400 0.200 0.000 2.123 184 D HA -0.007 4.633 4.640 -0.000 0.000 0.196 184 D C -0.803 175.562 176.300 0.109 0.000 0.992 184 D CA 1.172 55.276 54.000 0.174 0.000 0.833 184 D CB -1.519 39.367 40.800 0.144 0.000 0.954 184 D HN 0.356 nan 8.370 nan 0.000 0.455 185 P HA -0.052 nan 4.420 nan 0.000 0.217 185 P C 1.716 179.059 177.300 0.071 0.000 1.150 185 P CA 0.751 63.898 63.100 0.077 0.000 0.832 185 P CB 0.062 31.812 31.700 0.083 0.000 0.787 186 I N -1.512 119.107 120.570 0.081 0.000 2.142 186 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 186 I C 2.019 178.168 176.117 0.054 0.000 1.078 186 I CA 1.239 62.581 61.300 0.069 0.000 1.343 186 I CB -0.847 37.198 38.000 0.075 0.000 1.046 186 I HN -0.116 nan 8.210 nan 0.000 0.405 187 L N 0.713 121.974 121.223 0.063 0.000 2.127 187 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 187 L C 1.888 178.759 176.870 0.003 0.000 1.089 187 L CA 1.762 56.618 54.840 0.028 0.000 0.757 187 L CB -1.111 40.960 42.059 0.019 0.000 0.899 187 L HN 0.308 nan 8.230 nan 0.000 0.434 188 N N -0.985 117.726 118.700 0.019 0.000 2.398 188 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 188 N C 0.084 175.600 175.510 0.010 0.000 1.122 188 N CA 0.302 53.358 53.050 0.010 0.000 0.866 188 N CB 0.129 38.629 38.487 0.021 0.000 0.970 188 N HN 0.321 nan 8.380 nan 0.000 0.462 189 D N 0.325 120.735 120.400 0.015 0.000 2.454 189 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 189 D C -1.933 174.370 176.300 0.005 0.000 1.129 189 D CA -1.983 52.025 54.000 0.014 0.000 0.877 189 D CB 2.130 42.945 40.800 0.026 0.000 1.082 189 D HN -0.132 nan 8.370 nan 0.000 0.537 190 P HA -0.206 nan 4.420 nan 0.000 0.216 190 P C 1.317 178.610 177.300 -0.011 0.000 1.154 190 P CA 1.285 64.377 63.100 -0.012 0.000 0.865 190 P CB 0.388 32.080 31.700 -0.014 0.000 0.789 191 Q N -0.977 118.820 119.800 -0.006 0.000 2.046 191 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 191 Q C 2.118 178.115 176.000 -0.005 0.000 0.975 191 Q CA 1.747 57.545 55.803 -0.008 0.000 0.836 191 Q CB -0.629 28.106 28.738 -0.005 0.000 0.896 191 Q HN 0.101 nan 8.270 nan 0.000 0.428 192 A N 0.677 123.501 122.820 0.007 0.000 1.877 192 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 192 A C 1.978 179.568 177.584 0.011 0.000 1.186 192 A CA 1.352 53.399 52.037 0.017 0.000 0.620 192 A CB -0.868 18.155 19.000 0.038 0.000 0.822 192 A HN 0.479 nan 8.150 nan 0.000 0.443 193 L N -0.004 121.223 121.223 0.007 0.000 2.042 193 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 193 L C 2.671 179.533 176.870 -0.013 0.000 1.076 193 L CA 2.256 57.096 54.840 0.000 0.000 0.749 193 L CB -1.014 41.038 42.059 -0.011 0.000 0.893 193 L HN 0.373 nan 8.230 nan 0.000 0.432 194 A N -0.605 122.203 122.820 -0.019 0.000 1.978 194 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 194 A C 1.896 179.461 177.584 -0.031 0.000 1.170 194 A CA 1.941 53.962 52.037 -0.027 0.000 0.636 194 A CB -0.699 18.285 19.000 -0.027 0.000 0.810 194 A HN 0.630 nan 8.150 nan 0.000 0.448 195 N N -1.264 117.419 118.700 -0.027 0.000 2.398 195 N HA 0.115 4.854 4.740 -0.000 0.000 0.188 195 N C 0.273 175.763 175.510 -0.034 0.000 1.122 195 N CA 0.217 53.247 53.050 -0.035 0.000 0.866 195 N CB 0.004 38.469 38.487 -0.036 0.000 0.970 195 N HN 0.603 nan 8.380 nan 0.000 0.462 196 M N 0.714 120.298 119.600 -0.027 0.000 2.180 196 M HA 0.140 4.620 4.480 -0.000 0.000 0.350 196 M C -0.293 175.974 176.300 -0.054 0.000 1.125 196 M CA -0.147 55.132 55.300 -0.035 0.000 1.031 196 M CB 1.103 33.699 32.600 -0.007 0.000 1.623 196 M HN -0.066 nan 8.290 nan 0.000 0.451 197 D N 4.520 124.861 120.400 -0.099 0.000 2.394 197 D HA 0.235 4.875 4.640 -0.000 0.000 0.226 197 D C -0.095 176.110 176.300 -0.157 0.000 0.990 197 D CA 0.940 54.866 54.000 -0.124 0.000 0.902 197 D CB 0.948 41.646 40.800 -0.170 0.000 1.038 197 D HN 0.479 nan 8.370 nan 0.000 0.499 198 I N 1.845 122.269 120.570 -0.242 0.000 2.447 198 I HA 0.190 4.359 4.170 -0.000 0.000 0.287 198 I C -0.494 175.490 176.117 -0.221 0.000 1.023 198 I CA -0.548 60.540 61.300 -0.353 0.000 1.083 198 I CB 3.045 40.562 38.000 -0.804 0.000 1.245 198 I HN -0.167 nan 8.210 nan 0.000 0.434 199 L N 6.228 127.382 121.223 -0.116 0.000 2.369 199 L HA 0.528 4.868 4.340 -0.000 0.000 0.279 199 L C 0.390 177.180 176.870 -0.133 0.000 1.108 199 L CA 0.046 54.830 54.840 -0.093 0.000 0.852 199 L CB 0.320 42.330 42.059 -0.081 0.000 1.169 199 L HN 0.766 nan 8.230 nan 0.000 0.452 200 G N 2.569 111.292 108.800 -0.130 0.000 2.415 200 G HA2 0.546 4.506 3.960 -0.000 0.000 0.327 200 G HA3 0.546 4.506 3.960 -0.000 0.000 0.327 200 G C -0.987 173.818 174.900 -0.159 0.000 1.182 200 G CA -0.242 44.785 45.100 -0.123 0.000 0.924 200 G HN 0.507 nan 8.290 nan 0.000 0.470 201 T N -0.079 114.342 114.554 -0.221 0.000 2.864 201 T HA 0.583 4.932 4.350 -0.000 0.000 0.299 201 T C -0.835 173.716 174.700 -0.248 0.000 1.166 201 T CA -0.626 61.277 62.100 -0.329 0.000 1.007 201 T CB 1.137 69.670 68.868 -0.558 0.000 1.219 201 T HN 0.602 nan 8.240 nan 0.000 0.506 202 H N 0.769 119.605 119.070 -0.391 0.000 2.630 202 H HA 0.593 5.149 4.556 -0.000 0.000 0.343 202 H C -0.014 174.986 175.328 -0.546 0.000 1.232 202 H CA -1.092 54.670 56.048 -0.476 0.000 1.294 202 H CB 1.501 31.092 29.762 -0.284 0.000 1.746 202 H HN 0.236 nan 8.280 nan 0.000 0.593 203 L N 1.496 122.407 121.223 -0.520 0.000 3.289 203 L HA 0.179 4.519 4.340 -0.000 0.000 0.291 203 L C -0.879 175.785 176.870 -0.344 0.000 1.279 203 L CA -0.235 54.332 54.840 -0.454 0.000 1.025 203 L CB 0.165 41.909 42.059 -0.525 0.000 1.413 203 L HN 0.528 nan 8.230 nan 0.000 0.593 204 Y N 0.887 121.043 120.300 -0.239 0.000 2.650 204 Y HA 0.268 4.818 4.550 -0.000 0.000 0.342 204 Y C 1.624 177.442 175.900 -0.137 0.000 1.110 204 Y CA 0.808 58.778 58.100 -0.217 0.000 1.438 204 Y CB 0.290 38.610 38.460 -0.234 0.000 1.181 204 Y HN 0.357 nan 8.280 nan 0.000 0.526 205 G N 2.382 111.238 108.800 0.093 0.000 2.168 205 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 205 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 205 G C 0.138 175.085 174.900 0.079 0.000 0.997 205 G CA 0.277 45.435 45.100 0.097 0.000 0.708 205 G HN 0.590 nan 8.290 nan 0.000 0.520 206 T N 1.072 115.675 114.554 0.082 0.000 2.799 206 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 206 T C 0.549 175.436 174.700 0.311 0.000 0.947 206 T CA 0.078 62.267 62.100 0.148 0.000 1.141 206 T CB 1.410 70.346 68.868 0.112 0.000 0.891 206 T HN 0.470 nan 8.240 nan 0.000 0.533 207 Q N 2.181 122.106 119.800 0.209 0.000 2.392 207 Q HA 0.104 4.444 4.340 -0.000 0.000 0.262 207 Q C 1.238 177.301 176.000 0.105 0.000 1.003 207 Q CA -0.392 55.493 55.803 0.138 0.000 0.888 207 Q CB 0.750 29.535 28.738 0.078 0.000 1.260 207 Q HN 0.538 nan 8.270 nan 0.000 0.435 208 V N 1.980 121.778 119.914 -0.193 0.000 2.392 208 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 208 V C 2.173 178.127 176.094 -0.233 0.000 1.059 208 V CA 2.205 64.135 62.300 -0.617 0.000 1.051 208 V CB -0.748 30.759 31.823 -0.527 0.000 0.658 208 V HN 0.957 nan 8.190 nan 0.000 0.455 209 S N -0.483 115.178 115.700 -0.065 0.000 2.474 209 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 209 S C 1.681 176.315 174.600 0.056 0.000 0.997 209 S CA 0.893 59.093 58.200 -0.000 0.000 0.949 209 S CB -0.290 62.911 63.200 0.003 0.000 0.766 209 S HN 0.592 nan 8.310 nan 0.000 0.517 210 Q N -0.255 119.618 119.800 0.122 0.000 2.360 210 Q HA 0.282 4.622 4.340 -0.000 0.000 0.202 210 Q C 0.787 176.932 176.000 0.243 0.000 0.915 210 Q CA 0.137 56.008 55.803 0.113 0.000 0.943 210 Q CB -0.437 28.342 28.738 0.069 0.000 1.064 210 Q HN 0.590 nan 8.270 nan 0.000 0.511 211 F N 1.097 121.079 119.950 0.053 0.000 2.206 211 F HA 0.050 4.577 4.527 0.000 0.000 0.298 211 F C -1.047 174.820 175.800 0.112 0.000 1.090 211 F CA -0.671 57.435 58.000 0.177 0.000 1.323 211 F CB -1.790 37.305 39.000 0.158 0.000 1.028 211 F HN -0.006 nan 8.300 nan 0.000 0.492 212 P HA -0.050 nan 4.420 nan 0.000 0.272 212 P C -0.969 176.399 177.300 0.113 0.000 1.223 212 P CA 0.378 63.562 63.100 0.140 0.000 0.784 212 P CB 0.344 32.105 31.700 0.103 0.000 0.923 213 Y N 3.196 123.482 120.300 -0.023 0.000 2.609 213 Y HA 0.307 4.856 4.550 -0.000 0.000 0.350 213 Y C -2.166 173.760 175.900 0.043 0.000 1.050 213 Y CA -3.232 54.837 58.100 -0.051 0.000 1.290 213 Y CB 0.428 38.844 38.460 -0.073 0.000 1.094 213 Y HN 0.290 nan 8.280 nan 0.000 0.583 214 P HA -0.213 nan 4.420 nan 0.000 0.215 214 P C 1.858 179.124 177.300 -0.056 0.000 1.157 214 P CA 1.183 64.315 63.100 0.053 0.000 0.874 214 P CB 0.458 32.193 31.700 0.058 0.000 0.790 215 L N -1.501 119.653 121.223 -0.116 0.000 2.042 215 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 215 L C 2.215 178.869 176.870 -0.360 0.000 1.076 215 L CA 1.750 56.451 54.840 -0.231 0.000 0.749 215 L CB -1.414 40.536 42.059 -0.182 0.000 0.893 215 L HN -0.118 nan 8.230 nan 0.000 0.432 216 F N -0.126 119.351 119.950 -0.788 0.000 2.234 216 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 216 F C 2.214 177.862 175.800 -0.252 0.000 1.087 216 F CA 1.371 59.051 58.000 -0.534 0.000 1.340 216 F CB -0.161 38.505 39.000 -0.556 0.000 1.031 216 F HN -0.001 nan 8.300 nan 0.000 0.500 217 K N 0.077 120.382 120.400 -0.159 0.000 2.155 217 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 217 K C 2.065 178.551 176.600 -0.191 0.000 1.052 217 K CA 1.138 57.335 56.287 -0.151 0.000 0.948 217 K CB -0.501 31.981 32.500 -0.030 0.000 0.728 217 K HN 0.452 nan 8.250 nan 0.000 0.448 218 Q N 0.620 120.315 119.800 -0.175 0.000 2.123 218 Q HA -0.049 4.290 4.340 -0.000 0.000 0.196 218 Q C 1.260 177.150 176.000 -0.183 0.000 0.958 218 Q CA 1.018 56.733 55.803 -0.146 0.000 0.841 218 Q CB 0.430 29.106 28.738 -0.103 0.000 0.915 218 Q HN 0.015 nan 8.270 nan 0.000 0.455 219 K N -1.073 119.184 120.400 -0.238 0.000 2.355 219 K HA 0.156 4.476 4.320 -0.000 0.000 0.198 219 K C 1.214 177.624 176.600 -0.317 0.000 1.039 219 K CA 0.545 56.699 56.287 -0.222 0.000 1.075 219 K CB 1.102 33.506 32.500 -0.160 0.000 0.870 219 K HN 0.158 nan 8.250 nan 0.000 0.540 220 G N 1.154 109.610 108.800 -0.574 0.000 3.314 220 G HA2 0.186 4.146 3.960 -0.000 0.000 0.238 220 G HA3 0.186 4.146 3.960 -0.000 0.000 0.238 220 G C 0.389 174.909 174.900 -0.633 0.000 1.184 220 G CA -0.132 44.433 45.100 -0.891 0.000 0.806 220 G HN 0.174 nan 8.290 nan 0.000 0.536 221 A N -0.160 122.438 122.820 -0.370 0.000 2.546 221 A HA 0.490 4.809 4.320 -0.000 0.000 0.243 221 A C 1.698 179.195 177.584 -0.145 0.000 1.063 221 A CA 0.887 52.791 52.037 -0.222 0.000 0.757 221 A CB -0.202 18.707 19.000 -0.152 0.000 0.991 221 A HN 1.625 nan 8.150 nan 0.000 0.503 222 G N 1.574 110.320 108.800 -0.090 0.000 2.159 222 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.256 222 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.256 222 G C 0.107 174.997 174.900 -0.017 0.000 0.977 222 G CA 0.610 45.686 45.100 -0.040 0.000 0.652 222 G HN 0.751 nan 8.290 nan 0.000 0.531 223 K N 0.589 120.984 120.400 -0.009 0.000 2.259 223 K HA 0.569 4.889 4.320 -0.000 0.000 0.249 223 K C -0.684 176.052 176.600 0.227 0.000 0.942 223 K CA -0.893 55.443 56.287 0.082 0.000 0.816 223 K CB 1.636 34.203 32.500 0.111 0.000 1.155 223 K HN 0.097 nan 8.250 nan 0.000 0.428 224 D N 0.890 121.391 120.400 0.168 0.000 2.283 224 D HA 0.322 4.962 4.640 -0.000 0.000 0.248 224 D C -0.828 175.577 176.300 0.176 0.000 1.072 224 D CA -0.319 53.801 54.000 0.201 0.000 0.929 224 D CB 0.727 41.579 40.800 0.086 0.000 1.182 224 D HN 0.079 nan 8.370 nan 0.000 0.433 225 L N 3.113 124.469 121.223 0.223 0.000 2.372 225 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 225 L C -2.024 175.083 176.870 0.395 0.000 0.989 225 L CA -0.533 54.321 54.840 0.023 0.000 0.841 225 L CB 0.685 42.542 42.059 -0.336 0.000 1.225 225 L HN 0.301 nan 8.230 nan 0.000 0.414 226 W N 5.742 127.025 121.300 -0.029 0.000 2.736 226 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 226 W C -0.269 176.110 176.519 -0.233 0.000 1.059 226 W CA -1.095 56.194 57.345 -0.093 0.000 1.226 226 W CB 1.807 31.112 29.460 -0.259 0.000 1.416 226 W HN 0.232 nan 8.180 nan 0.000 0.505 227 M N 3.752 123.156 119.600 -0.327 0.000 2.080 227 M HA 0.139 4.619 4.480 -0.000 0.000 0.350 227 M C 0.899 176.932 176.300 -0.444 0.000 1.143 227 M CA -0.031 54.830 55.300 -0.731 0.000 1.064 227 M CB 0.417 32.225 32.600 -1.319 0.000 1.429 227 M HN 0.658 nan 8.290 nan 0.000 0.418 228 T N 0.575 115.015 114.554 -0.189 0.000 3.081 228 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 228 T C 0.391 175.033 174.700 -0.096 0.000 1.100 228 T CA 0.064 62.208 62.100 0.073 0.000 1.038 228 T CB 0.509 69.567 68.868 0.315 0.000 0.962 228 T HN 0.705 nan 8.240 nan 0.000 0.516 229 E N -0.397 119.506 120.200 -0.495 0.000 2.451 229 E HA 0.531 4.881 4.350 -0.000 0.000 0.295 229 E C -2.303 173.777 176.600 -0.867 0.000 0.966 229 E CA -0.604 55.395 56.400 -0.669 0.000 0.808 229 E CB 2.505 31.607 29.700 -0.998 0.000 1.242 229 E HN 0.053 nan 8.360 nan 0.000 0.412 230 V N 3.996 123.444 119.914 -0.776 0.000 3.236 230 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 230 V C -2.057 173.470 176.094 -0.946 0.000 1.491 230 V CA -0.627 61.016 62.300 -1.095 0.000 1.037 230 V CB 2.034 33.295 31.823 -0.937 0.000 1.160 230 V HN 0.640 nan 8.190 nan 0.000 0.453 231 Y N 3.242 123.076 120.300 -0.777 0.000 2.499 231 Y HA 0.912 5.462 4.550 -0.000 0.000 0.347 231 Y C -1.246 174.387 175.900 -0.445 0.000 0.987 231 Y CA -1.806 55.668 58.100 -1.043 0.000 1.044 231 Y CB 1.525 39.740 38.460 -0.408 0.000 1.245 231 Y HN 0.711 nan 8.280 nan 0.000 0.461 232 Y N 3.510 123.677 120.300 -0.223 0.000 2.521 232 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 232 Y C -2.517 173.529 175.900 0.244 0.000 1.151 232 Y CA -2.202 55.855 58.100 -0.073 0.000 1.054 232 Y CB 2.883 41.067 38.460 -0.460 0.000 1.338 232 Y HN 0.463 nan 8.280 nan 0.000 0.453 233 P HA 0.091 nan 4.420 nan 0.000 0.240 233 P C -1.180 175.935 177.300 -0.309 0.000 1.190 233 P CA 0.948 63.525 63.100 -0.872 0.000 0.781 233 P CB 0.430 31.743 31.700 -0.644 0.000 0.931 234 N N -1.928 116.768 118.700 -0.006 0.000 3.046 234 N HA 0.166 4.906 4.740 -0.000 0.000 0.243 234 N C -0.391 175.080 175.510 -0.065 0.000 1.452 234 N CA -0.687 52.391 53.050 0.046 0.000 0.882 234 N CB 0.001 38.469 38.487 -0.032 0.000 1.425 234 N HN -0.256 nan 8.380 nan 0.000 0.517 235 S N -1.927 113.496 115.700 -0.461 0.000 2.573 235 S HA 0.224 4.694 4.470 -0.000 0.000 0.244 235 S C -0.662 173.583 174.600 -0.591 0.000 0.984 235 S CA -0.645 56.809 58.200 -1.243 0.000 1.001 235 S CB -0.874 61.131 63.200 -1.992 0.000 0.788 235 S HN 0.518 nan 8.310 nan 0.000 0.456 236 D N 3.450 123.735 120.400 -0.191 0.000 2.525 236 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 236 D C 0.188 176.532 176.300 0.073 0.000 1.137 236 D CA 0.826 54.804 54.000 -0.037 0.000 0.868 236 D CB 0.505 41.313 40.800 0.013 0.000 1.180 236 D HN 0.208 nan 8.370 nan 0.000 0.465 237 T N 3.172 117.774 114.554 0.081 0.000 2.916 237 T HA 0.014 4.364 4.350 -0.000 0.000 0.303 237 T C 0.764 175.537 174.700 0.122 0.000 1.025 237 T CA -0.334 61.845 62.100 0.131 0.000 1.142 237 T CB 0.145 69.066 68.868 0.088 0.000 0.947 237 T HN 0.329 nan 8.240 nan 0.000 0.544 238 N N 0.972 119.755 118.700 0.137 0.000 2.725 238 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 238 N C 1.101 176.683 175.510 0.120 0.000 1.103 238 N CA 1.166 54.281 53.050 0.109 0.000 0.707 238 N CB -1.396 37.136 38.487 0.076 0.000 1.043 238 N HN 0.823 nan 8.380 nan 0.000 0.553 239 S N -2.142 113.653 115.700 0.159 0.000 2.524 239 S HA 0.339 4.809 4.470 -0.000 0.000 0.216 239 S C 1.919 176.625 174.600 0.175 0.000 0.987 239 S CA 0.315 58.609 58.200 0.156 0.000 0.909 239 S CB 0.349 63.644 63.200 0.159 0.000 0.781 239 S HN 0.457 nan 8.310 nan 0.000 0.521 240 A N 2.011 124.938 122.820 0.179 0.000 2.076 240 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 240 A C 1.654 179.335 177.584 0.162 0.000 1.160 240 A CA 1.672 53.806 52.037 0.162 0.000 0.653 240 A CB -0.500 18.559 19.000 0.099 0.000 0.801 240 A HN 0.467 nan 8.150 nan 0.000 0.455 241 D N -0.907 119.586 120.400 0.155 0.000 2.349 241 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 241 D C 0.406 176.841 176.300 0.226 0.000 1.063 241 D CA 0.015 54.122 54.000 0.179 0.000 0.847 241 D CB -0.006 40.869 40.800 0.125 0.000 0.933 241 D HN 0.367 nan 8.370 nan 0.000 0.513 242 R N 0.537 121.159 120.500 0.203 0.000 2.522 242 R HA 0.087 4.427 4.340 -0.000 0.000 0.284 242 R C -0.210 176.258 176.300 0.280 0.000 1.032 242 R CA 0.273 56.494 56.100 0.201 0.000 1.049 242 R CB 0.891 31.271 30.300 0.133 0.000 0.956 242 R HN 0.122 nan 8.270 nan 0.000 0.422 243 W N 5.524 126.861 121.300 0.061 0.000 2.957 243 W HA 0.271 4.931 4.660 -0.000 0.000 0.336 243 W C -2.005 174.545 176.519 0.052 0.000 1.087 243 W CA -2.009 55.372 57.345 0.060 0.000 1.235 243 W CB 1.894 31.387 29.460 0.054 0.000 1.399 243 W HN 0.522 nan 8.180 nan 0.000 0.480 244 P HA 0.024 nan 4.420 nan 0.000 0.257 244 P C 0.846 177.815 177.300 -0.551 0.000 1.281 244 P CA 0.487 63.091 63.100 -0.826 0.000 0.826 244 P CB 0.157 31.569 31.700 -0.479 0.000 1.237 245 E N 1.259 121.321 120.200 -0.231 0.000 2.147 245 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 245 E C 1.758 178.281 176.600 -0.128 0.000 1.005 245 E CA 1.350 57.674 56.400 -0.127 0.000 0.810 245 E CB -0.198 29.489 29.700 -0.021 0.000 0.736 245 E HN 0.273 nan 8.360 nan 0.000 0.460 246 A N 0.925 123.648 122.820 -0.163 0.000 1.972 246 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 246 A C 2.157 179.674 177.584 -0.112 0.000 1.169 246 A CA 0.864 52.881 52.037 -0.034 0.000 0.635 246 A CB -0.578 18.531 19.000 0.182 0.000 0.810 246 A HN 0.325 nan 8.150 nan 0.000 0.446 247 L N -0.221 120.743 121.223 -0.432 0.000 2.189 247 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 247 L C 1.667 178.525 176.870 -0.020 0.000 1.097 247 L CA 1.282 55.968 54.840 -0.257 0.000 0.764 247 L CB -0.703 41.124 42.059 -0.386 0.000 0.900 247 L HN 0.329 nan 8.230 nan 0.000 0.436 248 D N -0.532 119.884 120.400 0.028 0.000 2.221 248 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 248 D C 2.261 178.784 176.300 0.371 0.000 0.982 248 D CA 0.932 55.057 54.000 0.209 0.000 0.857 248 D CB -0.107 40.804 40.800 0.185 0.000 0.934 248 D HN 0.150 nan 8.370 nan 0.000 0.475 249 V N 1.188 121.297 119.914 0.325 0.000 2.307 249 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 249 V C 2.605 178.857 176.094 0.263 0.000 1.045 249 V CA 2.030 64.567 62.300 0.394 0.000 1.024 249 V CB -0.683 31.345 31.823 0.342 0.000 0.651 249 V HN 0.289 nan 8.190 nan 0.000 0.449 250 S N 1.261 117.098 115.700 0.229 0.000 2.402 250 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 250 S C 1.944 176.688 174.600 0.241 0.000 1.021 250 S CA 1.534 59.909 58.200 0.292 0.000 0.974 250 S CB -0.487 62.924 63.200 0.352 0.000 0.800 250 S HN 0.709 nan 8.310 nan 0.000 0.484 251 Q N 0.959 120.856 119.800 0.162 0.000 2.230 251 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 251 Q C 1.939 177.975 176.000 0.059 0.000 0.963 251 Q CA 1.571 57.410 55.803 0.060 0.000 0.866 251 Q CB -0.913 27.777 28.738 -0.079 0.000 0.931 251 Q HN 0.816 nan 8.270 nan 0.000 0.452 252 H N 0.028 119.070 119.070 -0.047 0.000 2.395 252 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 252 H C 1.725 176.984 175.328 -0.114 0.000 1.070 252 H CA 1.472 57.420 56.048 -0.166 0.000 1.356 252 H CB 0.245 29.789 29.762 -0.364 0.000 1.401 252 H HN 0.377 nan 8.280 nan 0.000 0.524 253 I N 0.053 120.444 120.570 -0.298 0.000 2.226 253 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 253 I C 2.627 178.528 176.117 -0.361 0.000 1.100 253 I CA 1.516 62.372 61.300 -0.739 0.000 1.374 253 I CB -0.483 36.740 38.000 -1.295 0.000 1.057 253 I HN 0.322 nan 8.210 nan 0.000 0.413 254 H N 1.596 120.576 119.070 -0.150 0.000 2.289 254 H HA -0.205 4.351 4.556 -0.000 0.000 0.296 254 H C 2.128 177.501 175.328 0.075 0.000 1.091 254 H CA 2.292 58.409 56.048 0.115 0.000 1.274 254 H CB -0.013 29.875 29.762 0.210 0.000 1.364 254 H HN 0.216 nan 8.280 nan 0.000 0.490 255 N N 0.343 119.087 118.700 0.072 0.000 2.120 255 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 255 N C 2.081 177.723 175.510 0.220 0.000 1.024 255 N CA 1.236 54.298 53.050 0.020 0.000 0.852 255 N CB -0.728 37.660 38.487 -0.166 0.000 1.003 255 N HN 0.555 nan 8.380 nan 0.000 0.424 256 A N 1.601 124.572 122.820 0.251 0.000 1.883 256 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 256 A C 2.234 180.023 177.584 0.343 0.000 1.186 256 A CA 1.493 53.743 52.037 0.355 0.000 0.624 256 A CB -0.370 18.701 19.000 0.118 0.000 0.822 256 A HN 0.123 nan 8.150 nan 0.000 0.444 257 M N -0.858 118.838 119.600 0.160 0.000 2.132 257 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 257 M C 2.128 178.490 176.300 0.104 0.000 1.065 257 M CA 1.316 56.724 55.300 0.179 0.000 1.122 257 M CB -1.126 31.640 32.600 0.278 0.000 1.365 257 M HN 0.258 nan 8.290 nan 0.000 0.411 258 V N -0.309 119.599 119.914 -0.009 0.000 2.492 258 V HA -0.075 4.045 4.120 -0.000 0.000 0.241 258 V C 2.215 178.315 176.094 0.011 0.000 1.041 258 V CA 1.089 63.347 62.300 -0.070 0.000 1.057 258 V CB -0.263 31.375 31.823 -0.308 0.000 0.711 258 V HN 0.339 nan 8.190 nan 0.000 0.468 259 E N 0.653 120.891 120.200 0.064 0.000 2.216 259 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 259 E C 2.174 178.889 176.600 0.191 0.000 0.973 259 E CA 1.125 57.594 56.400 0.116 0.000 0.851 259 E CB -0.181 29.563 29.700 0.073 0.000 0.804 259 E HN 0.557 nan 8.360 nan 0.000 0.477 260 G N 1.147 110.102 108.800 0.258 0.000 2.494 260 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 260 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 260 G C 0.209 174.909 174.900 -0.334 0.000 1.140 260 G CA 0.234 45.335 45.100 0.001 0.000 0.801 260 G HN 0.035 nan 8.290 nan 0.000 0.536 261 D N -0.709 119.632 120.400 -0.098 0.000 2.837 261 D HA -0.144 4.496 4.640 -0.000 0.000 0.230 261 D C -0.277 175.933 176.300 -0.150 0.000 1.152 261 D CA 0.670 54.626 54.000 -0.074 0.000 0.736 261 D CB -1.556 39.227 40.800 -0.028 0.000 1.084 261 D HN 0.286 nan 8.370 nan 0.000 0.429 262 F N 0.506 120.458 119.950 0.002 0.000 2.471 262 F HA 0.101 4.628 4.527 -0.000 0.000 0.353 262 F C 2.182 177.939 175.800 -0.072 0.000 1.113 262 F CA 0.348 58.308 58.000 -0.067 0.000 1.262 262 F CB 0.486 39.402 39.000 -0.140 0.000 1.146 262 F HN -0.137 nan 8.300 nan 0.000 0.578 263 Q N 1.635 121.488 119.800 0.087 0.000 2.319 263 Q HA 0.446 4.786 4.340 -0.000 0.000 0.209 263 Q C -0.216 175.528 176.000 -0.428 0.000 0.884 263 Q CA 0.031 55.791 55.803 -0.072 0.000 0.938 263 Q CB 0.734 29.511 28.738 0.065 0.000 1.098 263 Q HN 0.607 nan 8.270 nan 0.000 0.517 264 A N 0.604 123.097 122.820 -0.546 0.000 2.520 264 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 264 A C -2.221 175.036 177.584 -0.544 0.000 1.051 264 A CA -0.482 51.035 52.037 -0.867 0.000 0.690 264 A CB 1.089 19.135 19.000 -1.590 0.000 1.281 264 A HN 0.231 nan 8.150 nan 0.000 0.402 265 Y N 1.963 121.854 120.300 -0.682 0.000 2.322 265 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 265 Y C -1.379 174.371 175.900 -0.249 0.000 1.027 265 Y CA -0.547 57.305 58.100 -0.413 0.000 1.179 265 Y CB 1.817 40.111 38.460 -0.277 0.000 1.136 265 Y HN 0.547 nan 8.280 nan 0.000 0.449 266 V N 6.590 126.298 119.914 -0.345 0.000 2.378 266 V HA 0.172 4.292 4.120 -0.000 0.000 0.288 266 V C -0.231 175.793 176.094 -0.117 0.000 1.016 266 V CA -0.969 61.254 62.300 -0.129 0.000 0.840 266 V CB 1.130 32.969 31.823 0.026 0.000 0.994 266 V HN 0.810 nan 8.190 nan 0.000 0.431 267 W N 4.440 125.677 121.300 -0.105 0.000 2.049 267 W HA 0.177 4.836 4.660 -0.000 0.000 0.356 267 W C 0.722 177.345 176.519 0.174 0.000 1.323 267 W CA -0.349 57.027 57.345 0.053 0.000 1.336 267 W CB 0.832 30.388 29.460 0.161 0.000 1.176 267 W HN 0.715 nan 8.180 nan 0.000 0.623 268 W N 1.935 123.163 121.300 -0.120 0.000 1.625 268 W HA -0.041 4.619 4.660 -0.000 0.000 0.529 268 W C -0.228 176.494 176.519 0.339 0.000 2.068 268 W CA -0.295 57.054 57.345 0.007 0.000 2.305 268 W CB -0.576 28.856 29.460 -0.046 0.000 2.192 268 W HN 0.104 nan 8.180 nan 0.000 0.835 269 Y N 2.022 122.210 120.300 -0.185 0.000 2.865 269 Y HA -0.158 4.392 4.550 -0.000 0.000 0.338 269 Y C 1.304 177.275 175.900 0.118 0.000 1.269 269 Y CA 0.604 58.580 58.100 -0.206 0.000 1.585 269 Y CB -0.495 37.745 38.460 -0.368 0.000 1.224 269 Y HN 0.137 nan 8.280 nan 0.000 0.554 270 I N 1.544 122.260 120.570 0.243 0.000 2.179 270 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 270 I C 1.499 177.629 176.117 0.023 0.000 1.088 270 I CA 1.306 62.710 61.300 0.173 0.000 1.357 270 I CB -0.070 38.009 38.000 0.131 0.000 1.051 270 I HN 0.423 nan 8.210 nan 0.000 0.409 271 R N 1.382 121.867 120.500 -0.024 0.000 2.246 271 R HA 0.545 4.885 4.340 -0.000 0.000 0.332 271 R C -0.960 175.265 176.300 -0.125 0.000 0.974 271 R CA -0.368 55.673 56.100 -0.098 0.000 0.837 271 R CB 0.817 31.047 30.300 -0.116 0.000 1.145 271 R HN 0.063 nan 8.270 nan 0.000 0.467 272 R N 0.394 120.805 120.500 -0.148 0.000 2.825 272 R HA -0.008 4.332 4.340 -0.000 0.000 0.274 272 R C 0.369 176.548 176.300 -0.202 0.000 1.026 272 R CA 0.013 55.984 56.100 -0.214 0.000 0.867 272 R CB 0.944 31.025 30.300 -0.364 0.000 1.268 272 R HN 0.594 nan 8.270 nan 0.000 0.491 273 S N 0.625 116.253 115.700 -0.120 0.000 2.474 273 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 273 S C 1.008 175.670 174.600 0.102 0.000 0.997 273 S CA 1.448 59.656 58.200 0.013 0.000 0.949 273 S CB -0.259 62.990 63.200 0.082 0.000 0.766 273 S HN 0.648 nan 8.310 nan 0.000 0.517 274 Y N -0.632 119.753 120.300 0.141 0.000 2.612 274 Y HA 0.748 5.298 4.550 -0.000 0.000 0.250 274 Y C 0.726 176.809 175.900 0.305 0.000 1.175 274 Y CA -1.171 57.045 58.100 0.193 0.000 1.205 274 Y CB -0.442 38.120 38.460 0.169 0.000 1.201 274 Y HN 0.187 nan 8.280 nan 0.000 0.532 275 G N 1.187 109.951 108.800 -0.060 0.000 2.613 275 G HA2 0.391 4.351 3.960 -0.000 0.000 0.303 275 G HA3 0.391 4.351 3.960 -0.000 0.000 0.303 275 G C -1.827 172.921 174.900 -0.252 0.000 1.312 275 G CA -1.911 43.149 45.100 -0.066 0.000 1.036 275 G HN -0.072 nan 8.290 nan 0.000 0.513 276 P HA -0.048 nan 4.420 nan 0.000 0.218 276 P C 0.664 177.801 177.300 -0.271 0.000 1.149 276 P CA 1.125 64.018 63.100 -0.346 0.000 0.817 276 P CB 0.310 31.880 31.700 -0.217 0.000 0.785 277 M N -0.338 119.127 119.600 -0.226 0.000 2.311 277 M HA 0.296 4.776 4.480 -0.000 0.000 0.325 277 M C -0.320 175.892 176.300 -0.147 0.000 1.061 277 M CA -0.757 54.416 55.300 -0.211 0.000 0.957 277 M CB 1.990 34.452 32.600 -0.230 0.000 1.646 277 M HN -0.313 nan 8.290 nan 0.000 0.434 278 K N 2.080 122.408 120.400 -0.119 0.000 2.120 278 K HA 0.118 4.438 4.320 -0.000 0.000 0.245 278 K C 0.728 177.278 176.600 -0.082 0.000 1.024 278 K CA -0.613 55.626 56.287 -0.080 0.000 0.906 278 K CB 0.629 33.100 32.500 -0.048 0.000 1.051 278 K HN 0.629 nan 8.250 nan 0.000 0.491 279 E N 1.442 121.604 120.200 -0.063 0.000 2.209 279 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 279 E C 0.978 177.545 176.600 -0.056 0.000 0.993 279 E CA 1.341 57.704 56.400 -0.061 0.000 0.819 279 E CB -0.162 29.511 29.700 -0.045 0.000 0.745 279 E HN 0.597 nan 8.360 nan 0.000 0.477 280 D N -0.703 119.668 120.400 -0.048 0.000 2.352 280 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 280 D C 1.239 177.504 176.300 -0.059 0.000 1.055 280 D CA 0.744 54.718 54.000 -0.044 0.000 0.891 280 D CB -0.209 40.572 40.800 -0.032 0.000 0.897 280 D HN 0.164 nan 8.370 nan 0.000 0.529 281 G N 0.013 108.766 108.800 -0.078 0.000 2.162 281 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 281 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 281 G C 0.458 175.288 174.900 -0.117 0.000 0.976 281 G CA 0.697 45.736 45.100 -0.101 0.000 0.655 281 G HN 0.821 nan 8.290 nan 0.000 0.533 282 T N -1.261 113.233 114.554 -0.101 0.000 2.934 282 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 282 T C 0.581 175.192 174.700 -0.147 0.000 1.005 282 T CA -0.885 61.153 62.100 -0.104 0.000 1.041 282 T CB 1.972 70.808 68.868 -0.054 0.000 1.042 282 T HN 0.460 nan 8.240 nan 0.000 0.505 283 I N 3.153 123.608 120.570 -0.192 0.000 2.471 283 I HA 0.192 4.361 4.170 -0.000 0.000 0.286 283 I C 1.356 177.365 176.117 -0.179 0.000 1.079 283 I CA -0.401 60.703 61.300 -0.326 0.000 1.398 283 I CB 0.849 38.445 38.000 -0.673 0.000 1.403 283 I HN 0.903 nan 8.210 nan 0.000 0.530 284 S N 6.630 122.241 115.700 -0.149 0.000 2.634 284 S HA 0.236 4.706 4.470 -0.000 0.000 0.261 284 S C 1.131 175.804 174.600 0.121 0.000 1.271 284 S CA -0.646 57.553 58.200 -0.002 0.000 0.985 284 S CB 1.177 64.369 63.200 -0.014 0.000 0.968 284 S HN 0.505 nan 8.310 nan 0.000 0.568 285 K N 0.964 121.504 120.400 0.233 0.000 2.103 285 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 285 K C 2.276 179.084 176.600 0.346 0.000 1.048 285 K CA 1.297 57.814 56.287 0.383 0.000 0.930 285 K CB -0.436 32.349 32.500 0.475 0.000 0.716 285 K HN 0.623 nan 8.250 nan 0.000 0.444 286 R N -0.307 120.306 120.500 0.188 0.000 2.096 286 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 286 R C 2.463 178.750 176.300 -0.021 0.000 1.127 286 R CA 1.306 57.451 56.100 0.075 0.000 0.968 286 R CB -0.547 29.738 30.300 -0.026 0.000 0.861 286 R HN 0.286 nan 8.270 nan 0.000 0.440 287 G N 0.262 109.002 108.800 -0.099 0.000 2.421 287 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 287 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 287 G C 0.969 175.782 174.900 -0.145 0.000 1.171 287 G CA 0.574 45.552 45.100 -0.204 0.000 0.775 287 G HN 0.244 nan 8.290 nan 0.000 0.543 288 Y N 1.338 121.672 120.300 0.057 0.000 2.207 288 Y HA -0.107 4.442 4.550 -0.000 0.000 0.287 288 Y C 2.844 178.918 175.900 0.290 0.000 1.156 288 Y CA 1.222 59.404 58.100 0.137 0.000 1.182 288 Y CB -0.337 38.214 38.460 0.152 0.000 0.979 288 Y HN 0.189 nan 8.280 nan 0.000 0.521 289 N N -0.276 118.674 118.700 0.416 0.000 2.120 289 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 289 N C 1.772 177.496 175.510 0.356 0.000 1.024 289 N CA 1.701 54.974 53.050 0.372 0.000 0.852 289 N CB -0.291 38.364 38.487 0.280 0.000 1.003 289 N HN 0.405 nan 8.380 nan 0.000 0.424 290 M N 0.666 120.410 119.600 0.240 0.000 2.159 290 M HA -0.083 4.396 4.480 -0.000 0.000 0.263 290 M C 2.398 178.826 176.300 0.214 0.000 1.063 290 M CA 1.094 56.524 55.300 0.216 0.000 1.110 290 M CB -0.337 32.401 32.600 0.230 0.000 1.374 290 M HN 0.116 nan 8.290 nan 0.000 0.411 291 A N -0.545 122.379 122.820 0.173 0.000 1.972 291 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 291 A C 1.817 179.462 177.584 0.102 0.000 1.169 291 A CA 1.350 53.424 52.037 0.062 0.000 0.635 291 A CB -1.167 17.820 19.000 -0.023 0.000 0.810 291 A HN 0.490 nan 8.150 nan 0.000 0.446 292 H N -2.140 117.020 119.070 0.151 0.000 2.489 292 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 292 H C 1.429 176.632 175.328 -0.208 0.000 1.082 292 H CA 1.797 57.854 56.048 0.016 0.000 1.295 292 H CB -0.036 29.667 29.762 -0.099 0.000 1.380 292 H HN 0.674 nan 8.280 nan 0.000 0.548 293 F N -0.178 119.703 119.950 -0.115 0.000 2.399 293 F HA -0.077 4.450 4.527 -0.000 0.000 0.282 293 F C 2.851 178.254 175.800 -0.662 0.000 1.027 293 F CA 0.646 58.335 58.000 -0.520 0.000 1.333 293 F CB -0.277 38.129 39.000 -0.990 0.000 1.132 293 F HN 0.018 nan 8.300 nan 0.000 0.590 294 S N 0.367 115.840 115.700 -0.377 0.000 2.402 294 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 294 S C 1.654 176.160 174.600 -0.157 0.000 1.021 294 S CA 0.991 59.048 58.200 -0.238 0.000 0.974 294 S CB -0.542 62.727 63.200 0.115 0.000 0.800 294 S HN 0.343 nan 8.310 nan 0.000 0.484 295 K N -0.215 120.037 120.400 -0.248 0.000 2.365 295 K HA 0.200 4.519 4.320 -0.000 0.000 0.197 295 K C 0.726 176.902 176.600 -0.706 0.000 1.042 295 K CA 0.821 56.791 56.287 -0.528 0.000 0.987 295 K CB -0.080 31.936 32.500 -0.808 0.000 0.779 295 K HN 0.503 nan 8.250 nan 0.000 0.484 296 F N -0.743 119.004 119.950 -0.339 0.000 2.699 296 F HA 0.096 4.623 4.527 0.000 0.000 0.295 296 F C 0.638 176.126 175.800 -0.521 0.000 1.052 296 F CA -0.431 57.360 58.000 -0.349 0.000 1.239 296 F CB 0.712 39.537 39.000 -0.291 0.000 1.018 296 F HN -0.370 nan 8.300 nan 0.000 0.627 297 V N 3.797 123.520 119.914 -0.318 0.000 2.258 297 V HA 0.316 4.436 4.120 -0.000 0.000 0.258 297 V C 0.026 175.896 176.094 -0.373 0.000 1.121 297 V CA -0.656 61.339 62.300 -0.509 0.000 0.942 297 V CB -0.480 31.111 31.823 -0.388 0.000 1.170 297 V HN 0.029 nan 8.190 nan 0.000 0.487 298 R N 4.316 124.371 120.500 -0.741 0.000 2.560 298 R HA 0.402 4.742 4.340 -0.000 0.000 0.270 298 R C -2.539 173.769 176.300 0.013 0.000 1.074 298 R CA -2.910 53.043 56.100 -0.245 0.000 1.140 298 R CB -0.090 30.124 30.300 -0.144 0.000 1.073 298 R HN 0.252 nan 8.270 nan 0.000 0.527 299 P HA 0.049 nan 4.420 nan 0.000 0.264 299 P C 0.611 178.020 177.300 0.182 0.000 1.193 299 P CA 0.931 64.082 63.100 0.085 0.000 0.763 299 P CB 0.418 32.138 31.700 0.034 0.000 0.810 300 G N 1.663 110.579 108.800 0.193 0.000 2.254 300 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 300 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 300 G C 0.050 175.107 174.900 0.261 0.000 1.003 300 G CA -0.544 44.678 45.100 0.205 0.000 0.622 300 G HN 0.463 nan 8.290 nan 0.000 0.507 301 Y N 0.523 120.892 120.300 0.115 0.000 2.607 301 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 301 Y C 0.995 177.004 175.900 0.183 0.000 1.261 301 Y CA 0.152 58.345 58.100 0.155 0.000 1.480 301 Y CB 0.891 39.461 38.460 0.182 0.000 1.358 301 Y HN 0.109 nan 8.280 nan 0.000 0.630 302 V N 3.734 123.841 119.914 0.321 0.000 2.540 302 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 302 V C -0.197 176.088 176.094 0.318 0.000 1.035 302 V CA -1.337 61.121 62.300 0.264 0.000 0.873 302 V CB 1.631 33.542 31.823 0.147 0.000 0.992 302 V HN 0.668 nan 8.190 nan 0.000 0.428 303 R N 4.129 124.818 120.500 0.314 0.000 2.543 303 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 303 R C -0.511 175.805 176.300 0.027 0.000 1.074 303 R CA -0.132 56.051 56.100 0.138 0.000 1.076 303 R CB 0.524 30.893 30.300 0.115 0.000 0.993 303 R HN 0.827 nan 8.270 nan 0.000 0.459 304 I N -0.450 120.078 120.570 -0.071 0.000 2.740 304 I HA 0.389 4.559 4.170 -0.000 0.000 0.303 304 I C -0.501 175.585 176.117 -0.052 0.000 1.044 304 I CA -1.261 60.022 61.300 -0.030 0.000 1.064 304 I CB 1.772 39.774 38.000 0.004 0.000 1.249 304 I HN 0.406 nan 8.210 nan 0.000 0.433 305 D N 3.158 123.547 120.400 -0.018 0.000 2.533 305 D HA 0.448 5.088 4.640 -0.000 0.000 0.236 305 D C -0.419 175.875 176.300 -0.010 0.000 1.137 305 D CA 0.910 54.903 54.000 -0.012 0.000 0.867 305 D CB 1.121 41.920 40.800 -0.002 0.000 1.170 305 D HN 0.878 nan 8.370 nan 0.000 0.474 306 A N 2.279 125.098 122.820 -0.002 0.000 2.566 306 A HA 0.372 4.692 4.320 -0.000 0.000 0.297 306 A C -0.217 177.382 177.584 0.026 0.000 1.059 306 A CA -0.801 51.245 52.037 0.015 0.000 0.691 306 A CB 0.943 19.964 19.000 0.035 0.000 1.282 306 A HN 0.349 nan 8.150 nan 0.000 0.401 307 T N 2.817 117.373 114.554 0.003 0.000 2.704 307 T HA 0.031 4.381 4.350 -0.000 0.000 0.271 307 T C 1.530 176.254 174.700 0.042 0.000 1.000 307 T CA 1.175 63.270 62.100 -0.007 0.000 1.216 307 T CB -0.040 68.785 68.868 -0.071 0.000 0.961 307 T HN 0.739 nan 8.240 nan 0.000 0.515 308 K N 3.315 123.769 120.400 0.089 0.000 2.228 308 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 308 K C 1.037 177.741 176.600 0.174 0.000 1.051 308 K CA 0.864 57.287 56.287 0.227 0.000 0.960 308 K CB 0.376 33.034 32.500 0.264 0.000 0.743 308 K HN 0.551 nan 8.250 nan 0.000 0.458 309 N N 0.868 119.570 118.700 0.002 0.000 2.673 309 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 309 N C -2.194 173.196 175.510 -0.200 0.000 1.709 309 N CA -1.016 51.914 53.050 -0.200 0.000 0.792 309 N CB 1.230 39.650 38.487 -0.112 0.000 1.286 309 N HN -0.056 nan 8.380 nan 0.000 0.506 310 P HA 0.046 nan 4.420 nan 0.000 0.229 310 P C -0.472 176.726 177.300 -0.170 0.000 1.160 310 P CA 0.787 63.781 63.100 -0.176 0.000 0.777 310 P CB 0.365 31.932 31.700 -0.222 0.000 0.814 311 N N -1.246 117.334 118.700 -0.199 0.000 2.494 311 N HA 0.353 5.093 4.740 -0.000 0.000 0.270 311 N C -1.016 174.373 175.510 -0.201 0.000 1.285 311 N CA -0.619 52.336 53.050 -0.158 0.000 0.812 311 N CB 2.032 40.446 38.487 -0.122 0.000 1.557 311 N HN -0.151 nan 8.380 nan 0.000 0.487 312 A N 0.912 123.652 122.820 -0.132 0.000 2.566 312 A HA 0.118 4.438 4.320 -0.000 0.000 0.245 312 A C 0.496 178.003 177.584 -0.129 0.000 1.056 312 A CA 0.624 52.593 52.037 -0.114 0.000 0.757 312 A CB -0.967 18.005 19.000 -0.047 0.000 0.979 312 A HN 0.914 nan 8.150 nan 0.000 0.508 313 N N -0.973 117.636 118.700 -0.152 0.000 2.878 313 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 313 N C -0.562 174.871 175.510 -0.127 0.000 1.021 313 N CA 0.842 53.879 53.050 -0.023 0.000 0.873 313 N CB -1.654 36.860 38.487 0.045 0.000 1.128 313 N HN 0.452 nan 8.380 nan 0.000 0.571 314 V N 1.002 120.669 119.914 -0.412 0.000 2.409 314 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 314 V C -0.624 175.096 176.094 -0.625 0.000 1.020 314 V CA -0.541 61.572 62.300 -0.312 0.000 0.848 314 V CB 0.688 32.394 31.823 -0.194 0.000 0.990 314 V HN 0.101 nan 8.190 nan 0.000 0.430 315 Y N 3.146 123.373 120.300 -0.121 0.000 2.350 315 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 315 Y C -0.150 175.661 175.900 -0.149 0.000 0.961 315 Y CA -0.888 57.022 58.100 -0.317 0.000 1.100 315 Y CB 2.312 40.370 38.460 -0.670 0.000 1.179 315 Y HN 0.370 nan 8.280 nan 0.000 0.454 316 V N 3.093 123.110 119.914 0.171 0.000 2.638 316 V HA 0.715 4.834 4.120 -0.000 0.000 0.306 316 V C -0.714 175.659 176.094 0.466 0.000 1.052 316 V CA -0.777 61.713 62.300 0.317 0.000 0.885 316 V CB 1.878 33.837 31.823 0.227 0.000 0.999 316 V HN 0.813 nan 8.190 nan 0.000 0.424 317 S N 2.959 118.901 115.700 0.404 0.000 2.595 317 S HA 0.997 5.467 4.470 -0.000 0.000 0.281 317 S C -0.659 173.964 174.600 0.039 0.000 1.117 317 S CA -0.358 57.970 58.200 0.213 0.000 0.873 317 S CB 2.436 65.818 63.200 0.303 0.000 1.108 317 S HN 1.560 nan 8.310 nan 0.000 0.477 318 A N 0.910 123.528 122.820 -0.336 0.000 2.539 318 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 318 A C -1.986 175.231 177.584 -0.612 0.000 1.073 318 A CA -0.831 51.046 52.037 -0.267 0.000 0.700 318 A CB 1.038 20.023 19.000 -0.026 0.000 1.296 318 A HN 0.889 nan 8.150 nan 0.000 0.405 319 Y N 0.136 120.560 120.300 0.206 0.000 2.534 319 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 319 Y C -0.011 176.034 175.900 0.242 0.000 1.031 319 Y CA -0.873 57.383 58.100 0.261 0.000 1.022 319 Y CB 2.374 41.050 38.460 0.359 0.000 1.292 319 Y HN 0.768 nan 8.280 nan 0.000 0.459 320 K N 0.917 121.493 120.400 0.293 0.000 2.371 320 K HA 0.984 5.304 4.320 -0.000 0.000 0.251 320 K C -0.742 175.720 176.600 -0.230 0.000 0.934 320 K CA -0.919 55.413 56.287 0.074 0.000 0.798 320 K CB 2.635 35.158 32.500 0.038 0.000 1.204 320 K HN 0.887 nan 8.250 nan 0.000 0.427 321 G N 0.906 109.346 108.800 -0.599 0.000 2.519 321 G HA2 0.290 4.250 3.960 -0.000 0.000 0.292 321 G HA3 0.290 4.250 3.960 -0.000 0.000 0.292 321 G C -1.187 173.323 174.900 -0.650 0.000 1.507 321 G CA -0.229 44.286 45.100 -0.974 0.000 0.806 321 G HN 0.824 nan 8.290 nan 0.000 0.523 322 D N -0.340 119.855 120.400 -0.341 0.000 2.692 322 D HA -0.231 4.409 4.640 -0.000 0.000 0.233 322 D C 0.902 177.170 176.300 -0.054 0.000 1.172 322 D CA 1.777 55.712 54.000 -0.107 0.000 0.636 322 D CB -1.042 39.764 40.800 0.010 0.000 1.028 322 D HN 0.926 nan 8.370 nan 0.000 0.419 323 N N -1.500 117.161 118.700 -0.064 0.000 2.753 323 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 323 N C -0.795 174.718 175.510 0.004 0.000 1.097 323 N CA 1.765 54.803 53.050 -0.020 0.000 0.786 323 N CB -0.297 38.191 38.487 0.002 0.000 1.137 323 N HN 0.654 nan 8.380 nan 0.000 0.566 324 K N -0.667 119.733 120.400 -0.000 0.000 2.350 324 K HA 0.719 5.039 4.320 -0.000 0.000 0.241 324 K C -0.695 175.956 176.600 0.084 0.000 0.994 324 K CA -0.892 55.435 56.287 0.067 0.000 0.839 324 K CB 2.475 35.061 32.500 0.143 0.000 1.244 324 K HN -0.175 nan 8.250 nan 0.000 0.443 325 V N 1.996 121.985 119.914 0.125 0.000 2.448 325 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 325 V C -0.626 175.598 176.094 0.217 0.000 1.025 325 V CA -0.903 61.495 62.300 0.163 0.000 0.859 325 V CB 1.735 33.631 31.823 0.121 0.000 0.988 325 V HN 0.435 nan 8.190 nan 0.000 0.431 326 V N 6.703 126.802 119.914 0.308 0.000 2.394 326 V HA 0.511 4.631 4.120 -0.000 0.000 0.282 326 V C -0.176 176.091 176.094 0.289 0.000 1.031 326 V CA -0.316 62.159 62.300 0.293 0.000 0.881 326 V CB 1.551 33.586 31.823 0.352 0.000 0.982 326 V HN 0.672 nan 8.190 nan 0.000 0.451 327 I N 5.295 125.989 120.570 0.207 0.000 2.410 327 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 327 I C -0.566 175.664 176.117 0.190 0.000 1.009 327 I CA -0.746 60.677 61.300 0.204 0.000 1.111 327 I CB 2.034 40.096 38.000 0.104 0.000 1.262 327 I HN 0.263 nan 8.210 nan 0.000 0.443 328 V N 5.727 125.738 119.914 0.161 0.000 2.350 328 V HA 0.620 4.740 4.120 -0.000 0.000 0.276 328 V C 0.365 176.559 176.094 0.166 0.000 1.028 328 V CA -0.436 61.870 62.300 0.011 0.000 0.860 328 V CB 1.191 32.785 31.823 -0.381 0.000 0.990 328 V HN 0.810 nan 8.190 nan 0.000 0.453 329 A N 6.810 129.741 122.820 0.185 0.000 2.310 329 A HA 0.843 5.163 4.320 -0.000 0.000 0.304 329 A C -0.701 176.972 177.584 0.149 0.000 1.231 329 A CA -0.429 51.767 52.037 0.265 0.000 0.799 329 A CB 0.460 19.768 19.000 0.514 0.000 1.162 329 A HN 0.779 nan 8.150 nan 0.000 0.486 330 I N 2.672 123.321 120.570 0.133 0.000 2.339 330 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 330 I C -0.050 176.128 176.117 0.100 0.000 0.994 330 I CA -0.458 60.905 61.300 0.104 0.000 1.191 330 I CB 1.597 39.680 38.000 0.137 0.000 1.343 330 I HN 0.619 nan 8.210 nan 0.000 0.458 331 N N 6.281 125.028 118.700 0.078 0.000 2.558 331 N HA 0.236 4.975 4.740 -0.000 0.000 0.242 331 N C 0.179 175.726 175.510 0.062 0.000 0.979 331 N CA -0.389 52.696 53.050 0.058 0.000 0.931 331 N CB 0.927 39.438 38.487 0.039 0.000 1.122 331 N HN 0.431 nan 8.380 nan 0.000 0.508 332 K N 0.552 120.995 120.400 0.071 0.000 2.444 332 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 332 K C 0.519 177.142 176.600 0.039 0.000 1.024 332 K CA 0.021 56.339 56.287 0.052 0.000 1.077 332 K CB 0.142 32.694 32.500 0.087 0.000 0.833 332 K HN 0.620 nan 8.250 nan 0.000 0.517 333 S N 0.127 115.851 115.700 0.040 0.000 2.707 333 S HA 0.178 4.648 4.470 -0.000 0.000 0.276 333 S C 0.488 175.116 174.600 0.047 0.000 1.179 333 S CA -0.753 57.469 58.200 0.037 0.000 0.992 333 S CB 1.182 64.398 63.200 0.027 0.000 1.030 333 S HN -0.032 nan 8.310 nan 0.000 0.554 334 N N 0.705 119.434 118.700 0.048 0.000 2.322 334 N HA 0.193 4.933 4.740 -0.000 0.000 0.216 334 N C -0.479 175.066 175.510 0.059 0.000 1.144 334 N CA -0.045 53.042 53.050 0.061 0.000 0.830 334 N CB -0.232 38.291 38.487 0.059 0.000 1.034 334 N HN 0.803 nan 8.380 nan 0.000 0.484 335 T N -3.445 111.140 114.554 0.051 0.000 2.912 335 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 335 T C 0.633 175.362 174.700 0.050 0.000 1.030 335 T CA -1.009 61.126 62.100 0.058 0.000 1.020 335 T CB 1.678 70.578 68.868 0.053 0.000 1.056 335 T HN 0.045 nan 8.240 nan 0.000 0.480 336 G N 0.437 109.287 108.800 0.085 0.000 2.491 336 G HA2 0.478 4.438 3.960 -0.000 0.000 0.238 336 G HA3 0.478 4.438 3.960 -0.000 0.000 0.238 336 G C -0.071 174.831 174.900 0.005 0.000 1.277 336 G CA -0.246 44.862 45.100 0.014 0.000 0.851 336 G HN 1.425 nan 8.290 nan 0.000 0.573 337 V N 0.217 120.056 119.914 -0.123 0.000 2.656 337 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 337 V C -0.609 175.520 176.094 0.059 0.000 1.051 337 V CA -1.612 60.689 62.300 0.002 0.000 0.893 337 V CB 1.996 33.815 31.823 -0.006 0.000 0.999 337 V HN 0.594 nan 8.190 nan 0.000 0.426 338 N N 3.534 122.350 118.700 0.194 0.000 2.455 338 N HA 0.490 5.229 4.740 -0.000 0.000 0.280 338 N C -0.752 174.955 175.510 0.328 0.000 1.055 338 N CA -0.096 53.152 53.050 0.329 0.000 0.961 338 N CB 1.822 40.484 38.487 0.291 0.000 1.121 338 N HN 0.881 nan 8.380 nan 0.000 0.476 339 Q N 1.502 121.473 119.800 0.285 0.000 2.323 339 Q HA 0.350 4.690 4.340 -0.000 0.000 0.271 339 Q C -1.533 174.165 176.000 -0.503 0.000 1.048 339 Q CA -0.724 54.989 55.803 -0.150 0.000 0.792 339 Q CB 1.248 29.814 28.738 -0.287 0.000 1.280 339 Q HN 0.469 nan 8.270 nan 0.000 0.441 340 N N 2.781 120.858 118.700 -1.038 0.000 2.421 340 N HA 0.477 5.217 4.740 -0.000 0.000 0.285 340 N C -1.754 173.079 175.510 -1.128 0.000 1.027 340 N CA -0.154 52.077 53.050 -1.365 0.000 0.918 340 N CB 0.517 37.899 38.487 -1.842 0.000 1.152 340 N HN 0.457 nan 8.380 nan 0.000 0.485 341 F N 2.409 121.824 119.950 -0.892 0.000 2.427 341 F HA 0.400 4.927 4.527 0.000 0.000 0.348 341 F C -0.149 175.334 175.800 -0.527 0.000 1.125 341 F CA -0.885 56.647 58.000 -0.780 0.000 0.989 341 F CB 1.433 39.688 39.000 -1.242 0.000 1.165 341 F HN 0.040 nan 8.300 nan 0.000 0.442 342 V N 5.188 124.991 119.914 -0.186 0.000 2.370 342 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 342 V C -0.174 175.914 176.094 -0.009 0.000 1.023 342 V CA -0.771 61.481 62.300 -0.079 0.000 0.857 342 V CB 1.588 33.335 31.823 -0.127 0.000 0.985 342 V HN 0.454 nan 8.190 nan 0.000 0.443 343 L N 5.299 126.550 121.223 0.047 0.000 2.260 343 L HA 0.459 4.798 4.340 -0.000 0.000 0.289 343 L C 0.204 177.095 176.870 0.036 0.000 1.057 343 L CA 0.350 55.224 54.840 0.057 0.000 0.811 343 L CB 1.123 43.235 42.059 0.089 0.000 1.184 343 L HN 0.742 nan 8.230 nan 0.000 0.429 344 Q N 3.262 123.076 119.800 0.023 0.000 2.235 344 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 344 Q C 0.005 176.017 176.000 0.020 0.000 0.951 344 Q CA -0.677 55.136 55.803 0.015 0.000 0.890 344 Q CB 1.464 30.204 28.738 0.003 0.000 1.279 344 Q HN 0.476 nan 8.270 nan 0.000 0.444 345 N N 0.231 118.941 118.700 0.017 0.000 2.754 345 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 345 N C -0.824 174.699 175.510 0.022 0.000 1.093 345 N CA 1.295 54.355 53.050 0.017 0.000 0.699 345 N CB -0.964 37.532 38.487 0.014 0.000 1.016 345 N HN 0.880 nan 8.380 nan 0.000 0.552 346 G N -1.405 107.411 108.800 0.026 0.000 2.443 346 G HA2 0.438 4.398 3.960 -0.000 0.000 0.303 346 G HA3 0.438 4.398 3.960 -0.000 0.000 0.303 346 G C -0.580 174.342 174.900 0.036 0.000 1.613 346 G CA 0.073 45.191 45.100 0.030 0.000 0.879 346 G HN 0.401 nan 8.290 nan 0.000 0.632 347 S N -0.298 115.422 115.700 0.033 0.000 2.747 347 S HA 1.012 5.482 4.470 -0.000 0.000 0.300 347 S C 0.110 174.731 174.600 0.035 0.000 1.121 347 S CA -0.065 58.156 58.200 0.036 0.000 0.995 347 S CB 2.223 65.441 63.200 0.029 0.000 1.113 347 S HN 2.519 nan 8.310 nan 0.000 0.547 348 A N -0.008 122.831 122.820 0.032 0.000 2.599 348 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 348 A C 0.118 177.705 177.584 0.005 0.000 1.055 348 A CA -0.129 51.921 52.037 0.022 0.000 0.683 348 A CB 0.594 19.613 19.000 0.032 0.000 1.278 348 A HN 1.509 nan 8.150 nan 0.000 0.412 349 S N 1.203 116.896 115.700 -0.010 0.000 3.128 349 S HA 0.336 4.805 4.470 -0.000 0.000 0.171 349 S C 0.604 175.171 174.600 -0.056 0.000 0.707 349 S CA 0.619 58.805 58.200 -0.023 0.000 0.851 349 S CB -0.749 62.445 63.200 -0.011 0.000 0.872 349 S HN 1.109 nan 8.310 nan 0.000 0.724 350 N N 0.558 119.230 118.700 -0.048 0.000 2.441 350 N HA 0.335 5.075 4.740 -0.000 0.000 0.251 350 N C -1.350 174.090 175.510 -0.117 0.000 1.242 350 N CA 0.101 53.110 53.050 -0.068 0.000 0.898 350 N CB 0.727 39.194 38.487 -0.034 0.000 1.100 350 N HN 0.373 nan 8.380 nan 0.000 0.443 351 V N 2.057 121.869 119.914 -0.169 0.000 2.482 351 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 351 V C -0.446 175.575 176.094 -0.123 0.000 1.026 351 V CA -0.786 61.373 62.300 -0.235 0.000 0.856 351 V CB 1.330 32.781 31.823 -0.620 0.000 1.001 351 V HN 0.733 nan 8.190 nan 0.000 0.424 352 S N 4.599 120.275 115.700 -0.040 0.000 2.608 352 S HA 0.854 5.324 4.470 -0.000 0.000 0.291 352 S C -0.256 174.309 174.600 -0.058 0.000 1.146 352 S CA -0.819 57.351 58.200 -0.051 0.000 1.043 352 S CB 1.464 64.696 63.200 0.053 0.000 1.037 352 S HN 0.879 nan 8.310 nan 0.000 0.520 353 R N -0.012 120.322 120.500 -0.277 0.000 2.698 353 R HA 0.691 5.031 4.340 -0.000 0.000 0.275 353 R C -2.287 173.670 176.300 -0.571 0.000 1.001 353 R CA -0.942 54.932 56.100 -0.378 0.000 0.896 353 R CB 1.032 31.024 30.300 -0.513 0.000 1.218 353 R HN 0.535 nan 8.270 nan 0.000 0.462 354 W N 2.479 123.618 121.300 -0.267 0.000 2.839 354 W HA 0.613 5.273 4.660 -0.000 0.000 0.334 354 W C -0.839 175.646 176.519 -0.056 0.000 1.064 354 W CA -0.579 56.687 57.345 -0.132 0.000 1.236 354 W CB 1.689 31.099 29.460 -0.084 0.000 1.405 354 W HN 0.358 nan 8.180 nan 0.000 0.478 355 I N 2.920 123.588 120.570 0.164 0.000 2.447 355 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 355 I C -0.269 175.930 176.117 0.138 0.000 1.023 355 I CA -0.788 60.583 61.300 0.118 0.000 1.083 355 I CB 1.975 39.973 38.000 -0.003 0.000 1.245 355 I HN 0.190 nan 8.210 nan 0.000 0.434 356 T N 4.515 119.173 114.554 0.173 0.000 2.794 356 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 356 T C -0.025 174.653 174.700 -0.037 0.000 0.987 356 T CA -0.547 61.592 62.100 0.065 0.000 0.993 356 T CB 1.491 70.511 68.868 0.253 0.000 0.939 356 T HN 0.805 nan 8.240 nan 0.000 0.449 357 S N 0.741 116.252 115.700 -0.315 0.000 2.840 357 S HA 0.472 4.942 4.470 -0.000 0.000 0.307 357 S C 1.551 175.428 174.600 -1.205 0.000 1.180 357 S CA -0.198 57.727 58.200 -0.457 0.000 0.846 357 S CB 0.852 63.959 63.200 -0.156 0.000 1.233 357 S HN 0.596 nan 8.310 nan 0.000 0.548 358 S N 1.001 115.989 115.700 -1.187 0.000 2.400 358 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 358 S C 1.685 175.940 174.600 -0.575 0.000 1.025 358 S CA 1.613 59.127 58.200 -1.144 0.000 0.993 358 S CB -1.048 61.891 63.200 -0.436 0.000 0.808 358 S HN 1.201 nan 8.310 nan 0.000 0.478 359 S N 0.354 115.816 115.700 -0.397 0.000 2.502 359 S HA 0.381 4.851 4.470 -0.000 0.000 0.215 359 S C 0.649 175.119 174.600 -0.217 0.000 1.009 359 S CA 0.061 58.121 58.200 -0.234 0.000 0.908 359 S CB -0.083 63.030 63.200 -0.145 0.000 0.801 359 S HN 0.830 nan 8.310 nan 0.000 0.505 360 S N 0.783 116.323 115.700 -0.267 0.000 2.615 360 S HA 0.601 5.071 4.470 -0.000 0.000 0.269 360 S C -1.981 172.431 174.600 -0.314 0.000 1.161 360 S CA -1.104 56.951 58.200 -0.241 0.000 0.817 360 S CB 1.029 64.132 63.200 -0.161 0.000 1.131 360 S HN 0.201 nan 8.310 nan 0.000 0.467 361 N N 0.722 119.202 118.700 -0.368 0.000 2.314 361 N HA 0.454 5.194 4.740 -0.000 0.000 0.294 361 N C -0.453 174.850 175.510 -0.346 0.000 1.029 361 N CA -0.675 52.025 53.050 -0.584 0.000 0.845 361 N CB 1.471 39.081 38.487 -1.461 0.000 1.321 361 N HN 0.854 nan 8.380 nan 0.000 0.481 362 L N 0.239 121.389 121.223 -0.121 0.000 3.762 362 L HA -0.272 4.068 4.340 -0.000 0.000 0.460 362 L C -0.022 176.991 176.870 0.237 0.000 1.255 362 L CA 0.541 55.443 54.840 0.103 0.000 0.783 362 L CB -1.116 40.968 42.059 0.043 0.000 1.600 362 L HN 0.583 nan 8.230 nan 0.000 0.862 363 Q N 1.986 121.850 119.800 0.107 0.000 2.294 363 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 363 Q C -2.008 173.941 176.000 -0.085 0.000 0.955 363 Q CA -1.470 54.345 55.803 0.020 0.000 0.936 363 Q CB 1.051 29.760 28.738 -0.049 0.000 1.188 363 Q HN 0.070 nan 8.270 nan 0.000 0.420 364 P HA 0.100 nan 4.420 nan 0.000 0.271 364 P C -0.288 176.757 177.300 -0.426 0.000 1.220 364 P CA -0.023 62.637 63.100 -0.733 0.000 0.768 364 P CB 1.033 32.203 31.700 -0.883 0.000 0.848 365 G N 2.359 110.906 108.800 -0.421 0.000 2.535 365 G HA2 0.381 4.340 3.960 -0.000 0.000 0.303 365 G HA3 0.381 4.340 3.960 -0.000 0.000 0.303 365 G C -0.506 174.263 174.900 -0.217 0.000 1.237 365 G CA -0.380 44.577 45.100 -0.238 0.000 0.986 365 G HN 0.389 nan 8.290 nan 0.000 0.494 366 T N 1.350 115.829 114.554 -0.125 0.000 2.907 366 T HA 0.144 4.493 4.350 -0.000 0.000 0.298 366 T C 0.375 175.022 174.700 -0.088 0.000 1.017 366 T CA -0.315 61.727 62.100 -0.098 0.000 1.118 366 T CB 0.421 69.257 68.868 -0.054 0.000 0.948 366 T HN 0.380 nan 8.240 nan 0.000 0.531 367 N N 3.551 122.198 118.700 -0.089 0.000 2.452 367 N HA 0.092 4.832 4.740 -0.000 0.000 0.266 367 N C 0.065 175.540 175.510 -0.057 0.000 1.209 367 N CA -0.155 52.846 53.050 -0.082 0.000 0.929 367 N CB 0.361 38.803 38.487 -0.075 0.000 1.063 367 N HN 0.389 nan 8.380 nan 0.000 0.472 368 L N 1.458 122.639 121.223 -0.069 0.000 2.482 368 L HA 0.412 4.752 4.340 -0.000 0.000 0.242 368 L C 0.937 177.746 176.870 -0.102 0.000 1.210 368 L CA 0.172 54.975 54.840 -0.061 0.000 0.819 368 L CB 0.101 42.108 42.059 -0.087 0.000 1.203 368 L HN 0.401 nan 8.230 nan 0.000 0.495 369 T N -0.246 114.263 114.554 -0.075 0.000 2.952 369 T HA 0.396 4.746 4.350 -0.000 0.000 0.305 369 T C -0.456 174.211 174.700 -0.055 0.000 1.064 369 T CA -0.458 61.599 62.100 -0.072 0.000 1.008 369 T CB 2.287 71.136 68.868 -0.032 0.000 1.078 369 T HN 0.183 nan 8.240 nan 0.000 0.459 370 V N 3.795 123.672 119.914 -0.061 0.000 2.470 370 V HA 0.346 4.466 4.120 -0.000 0.000 0.276 370 V C 0.551 176.624 176.094 -0.034 0.000 1.040 370 V CA -0.314 61.979 62.300 -0.011 0.000 1.008 370 V CB 0.633 32.466 31.823 0.016 0.000 0.990 370 V HN 1.048 nan 8.190 nan 0.000 0.477 371 S N 3.942 119.576 115.700 -0.110 0.000 2.456 371 S HA 0.759 5.229 4.470 -0.000 0.000 0.316 371 S C 0.691 175.246 174.600 -0.075 0.000 1.089 371 S CA -0.013 58.124 58.200 -0.105 0.000 1.101 371 S CB 1.319 64.447 63.200 -0.120 0.000 0.995 371 S HN 1.646 nan 8.310 nan 0.000 0.468 372 G N 4.117 112.936 108.800 0.032 0.000 2.602 372 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.310 372 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.310 372 G C 0.354 175.307 174.900 0.088 0.000 1.183 372 G CA 0.559 45.713 45.100 0.089 0.000 0.979 372 G HN 1.302 nan 8.290 nan 0.000 0.545 373 N N 1.431 120.219 118.700 0.147 0.000 2.234 373 N HA 0.320 5.060 4.740 -0.000 0.000 0.227 373 N C 0.169 175.784 175.510 0.174 0.000 1.151 373 N CA 0.972 54.096 53.050 0.124 0.000 0.865 373 N CB -0.092 38.448 38.487 0.089 0.000 1.066 373 N HN 1.306 nan 8.380 nan 0.000 0.515 374 H N -1.854 117.254 119.070 0.062 0.000 3.008 374 H HA 0.660 5.216 4.556 -0.000 0.000 0.354 374 H C -1.516 173.905 175.328 0.156 0.000 1.252 374 H CA -1.349 54.710 56.048 0.018 0.000 1.117 374 H CB 1.021 30.709 29.762 -0.123 0.000 1.857 374 H HN -0.044 nan 8.280 nan 0.000 0.547 375 F N -0.853 119.056 119.950 -0.068 0.000 2.596 375 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 375 F C -1.928 173.914 175.800 0.071 0.000 1.116 375 F CA -1.543 56.423 58.000 -0.055 0.000 0.957 375 F CB 0.998 39.967 39.000 -0.052 0.000 1.250 375 F HN 0.568 nan 8.300 nan 0.000 0.444 376 W N 2.785 124.219 121.300 0.223 0.000 2.315 376 W HA 0.720 5.380 4.660 -0.000 0.000 0.316 376 W C -0.262 176.442 176.519 0.310 0.000 1.211 376 W CA -0.230 57.223 57.345 0.181 0.000 1.201 376 W CB 1.827 31.383 29.460 0.160 0.000 1.184 376 W HN 0.875 nan 8.180 nan 0.000 0.544 377 A N 2.733 125.894 122.820 0.569 0.000 2.449 377 A HA 0.348 4.668 4.320 -0.000 0.000 0.302 377 A C -1.552 176.356 177.584 0.540 0.000 1.048 377 A CA -0.735 51.652 52.037 0.584 0.000 0.708 377 A CB 1.126 20.531 19.000 0.675 0.000 1.274 377 A HN 0.713 nan 8.150 nan 0.000 0.410 378 H N 2.675 121.960 119.070 0.358 0.000 2.690 378 H HA 0.471 5.027 4.556 -0.000 0.000 0.314 378 H C -1.177 174.316 175.328 0.274 0.000 1.069 378 H CA 0.058 56.264 56.048 0.265 0.000 1.436 378 H CB 0.549 30.415 29.762 0.174 0.000 1.462 378 H HN 0.529 nan 8.280 nan 0.000 0.511 379 L N 8.428 129.543 121.223 -0.180 0.000 2.276 379 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 379 L C -2.344 174.338 176.870 -0.312 0.000 1.024 379 L CA -2.143 52.643 54.840 -0.091 0.000 0.826 379 L CB 1.396 43.495 42.059 0.066 0.000 1.211 379 L HN 0.479 nan 8.230 nan 0.000 0.422 380 P HA 0.070 nan 4.420 nan 0.000 0.272 380 P C -0.172 177.134 177.300 0.010 0.000 1.223 380 P CA -0.342 62.723 63.100 -0.058 0.000 0.784 380 P CB 0.692 32.436 31.700 0.072 0.000 0.923 381 A N 2.943 125.795 122.820 0.054 0.000 2.584 381 A HA -0.095 4.225 4.320 -0.000 0.000 0.239 381 A C 0.322 177.989 177.584 0.139 0.000 1.043 381 A CA 0.434 52.521 52.037 0.084 0.000 0.756 381 A CB -1.067 17.991 19.000 0.097 0.000 0.963 381 A HN 0.695 nan 8.150 nan 0.000 0.511 382 Q N -0.096 119.789 119.800 0.141 0.000 2.453 382 Q HA -0.165 4.175 4.340 -0.000 0.000 0.350 382 Q C 0.011 176.234 176.000 0.371 0.000 1.447 382 Q CA 0.911 56.842 55.803 0.214 0.000 0.968 382 Q CB -1.876 27.032 28.738 0.285 0.000 1.175 382 Q HN 1.486 nan 8.270 nan 0.000 0.354 383 S N -1.922 113.924 115.700 0.242 0.000 2.596 383 S HA 0.808 5.277 4.470 -0.000 0.000 0.270 383 S C -1.000 173.672 174.600 0.120 0.000 1.155 383 S CA -0.523 57.831 58.200 0.255 0.000 0.827 383 S CB 2.790 66.073 63.200 0.138 0.000 1.130 383 S HN 0.497 nan 8.310 nan 0.000 0.467 384 V N 1.286 121.216 119.914 0.027 0.000 2.604 384 V HA 0.826 4.945 4.120 -0.000 0.000 0.305 384 V C -1.095 174.816 176.094 -0.304 0.000 1.043 384 V CA 0.037 62.224 62.300 -0.188 0.000 0.888 384 V CB 1.885 33.510 31.823 -0.329 0.000 0.995 384 V HN 1.151 nan 8.190 nan 0.000 0.429 385 T N 4.438 118.871 114.554 -0.202 0.000 2.841 385 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 385 T C -0.432 174.128 174.700 -0.234 0.000 0.991 385 T CA -0.309 61.656 62.100 -0.225 0.000 0.966 385 T CB 1.436 70.056 68.868 -0.413 0.000 0.962 385 T HN 0.748 nan 8.240 nan 0.000 0.438 386 T N 3.786 118.219 114.554 -0.202 0.000 2.758 386 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 386 T C -0.561 173.897 174.700 -0.404 0.000 0.981 386 T CA -0.357 61.518 62.100 -0.374 0.000 0.965 386 T CB -0.010 68.341 68.868 -0.862 0.000 0.927 386 T HN 0.325 nan 8.240 nan 0.000 0.448 387 F N 2.010 121.874 119.950 -0.142 0.000 2.421 387 F HA 0.546 5.073 4.527 -0.000 0.000 0.337 387 F C 0.181 175.944 175.800 -0.062 0.000 1.105 387 F CA -0.992 56.949 58.000 -0.100 0.000 1.049 387 F CB 1.336 40.252 39.000 -0.141 0.000 1.139 387 F HN 0.161 nan 8.300 nan 0.000 0.479 388 V N 4.451 124.472 119.914 0.177 0.000 2.326 388 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 388 V C -0.547 175.609 176.094 0.103 0.000 1.015 388 V CA -0.774 61.631 62.300 0.176 0.000 0.823 388 V CB 1.338 33.324 31.823 0.272 0.000 1.009 388 V HN 0.491 nan 8.190 nan 0.000 0.436 389 V N 4.858 124.822 119.914 0.083 0.000 2.350 389 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 389 V C 0.212 176.331 176.094 0.042 0.000 1.028 389 V CA -0.816 61.492 62.300 0.014 0.000 0.860 389 V CB 1.405 33.238 31.823 0.017 0.000 0.990 389 V HN 0.800 nan 8.190 nan 0.000 0.453 390 N N 4.484 123.197 118.700 0.020 0.000 2.475 390 N HA 0.234 4.974 4.740 -0.000 0.000 0.267 390 N C 0.125 175.648 175.510 0.022 0.000 1.169 390 N CA -0.002 53.066 53.050 0.029 0.000 0.947 390 N CB 0.705 39.205 38.487 0.020 0.000 1.061 390 N HN 0.540 nan 8.380 nan 0.000 0.466 391 R N 2.440 122.956 120.500 0.028 0.000 2.438 391 R HA 0.419 4.759 4.340 -0.000 0.000 0.287 391 R C 0.327 176.638 176.300 0.018 0.000 1.077 391 R CA -0.391 55.724 56.100 0.024 0.000 1.034 391 R CB 0.417 30.731 30.300 0.023 0.000 0.993 391 R HN 0.520 nan 8.270 nan 0.000 0.459 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.068 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502