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 1nxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTKAKLTLN GDTAVELDVL KGTLGQDVID IRTLGSKGVF TFDPGFTSTA DATA SEQUENCE SCESKITFID GDEGILLHRG FPIDQLATDS NYLEVCYILL NGEKPTQEQY DATA SEQUENCE DEFKTTVTRH TMIHEQITRL FHAFRRDSHP MAVMCGITGA LAAFYHDSLD DATA SEQUENCE VNNPRHREIA AFRLLSKMPT MAAMCYKYSI GQPFVYPRND LSYAGNFLNM DATA SEQUENCE MFSTPCEPYE VNPILERAMD RILILHADHE QNASTSTVRT AGSSGANPFA DATA SEQUENCE CIAAGIASLW GPAHGGANEA ALKMLEEISS VKHIPEFFRR AKDKNDSFRL DATA SEQUENCE MGFGHRVYKN YDPRATVMRE TCHEVLKELG TKDDLLEVAM ELENIALNDP DATA SEQUENCE YFIEKKLYPN VDFYSGIILK AMGIPSSMFT VIAAMARTVG WIAHWSEMHS DATA SEQUENCE DGMKIARPRQ LYTGYEKRDF KSDIKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 0.187 120.589 120.400 0.004 0.000 2.106 2 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 2 D C 0.922 177.224 176.300 0.004 0.000 0.977 2 D CA 2.029 56.032 54.000 0.004 0.000 0.844 2 D CB 0.516 41.320 40.800 0.006 0.000 1.002 2 D HN 0.285 nan 8.370 nan 0.000 0.461 3 T N 0.172 114.730 114.554 0.005 0.000 3.393 3 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 3 T C 0.359 175.062 174.700 0.005 0.000 1.008 3 T CA -0.398 61.706 62.100 0.006 0.000 1.053 3 T CB -0.261 68.611 68.868 0.007 0.000 1.120 3 T HN -0.055 nan 8.240 nan 0.000 0.538 4 K N 0.677 121.079 120.400 0.003 0.000 2.668 4 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 4 K C 1.376 177.977 176.600 0.001 0.000 1.016 4 K CA 0.247 56.535 56.287 0.002 0.000 1.131 4 K CB 0.144 32.644 32.500 -0.001 0.000 0.891 4 K HN 0.454 nan 8.250 nan 0.000 0.499 5 A N 1.250 124.072 122.820 0.003 0.000 2.042 5 A HA 0.108 4.428 4.320 -0.000 0.000 0.204 5 A C 0.095 177.681 177.584 0.004 0.000 1.712 5 A CA 0.243 52.282 52.037 0.002 0.000 0.890 5 A CB 0.525 19.526 19.000 0.002 0.000 1.176 5 A HN 0.241 nan 8.150 nan 0.000 0.573 6 K N -0.919 119.484 120.400 0.006 0.000 2.607 6 K HA 0.625 4.945 4.320 -0.000 0.000 0.287 6 K C -1.598 175.007 176.600 0.008 0.000 0.996 6 K CA -0.779 55.512 56.287 0.007 0.000 0.876 6 K CB 1.301 33.804 32.500 0.006 0.000 1.496 6 K HN 0.667 nan 8.250 nan 0.000 0.415 7 L N -2.577 118.652 121.223 0.010 0.000 2.765 7 L HA 0.733 5.073 4.340 -0.000 0.000 0.263 7 L C -1.212 175.665 176.870 0.012 0.000 1.068 7 L CA -0.460 54.387 54.840 0.011 0.000 0.903 7 L CB 1.513 43.580 42.059 0.013 0.000 1.512 7 L HN 0.904 nan 8.230 nan 0.000 0.404 8 T N -0.593 113.968 114.554 0.012 0.000 2.886 8 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 8 T C -1.053 173.655 174.700 0.014 0.000 1.012 8 T CA -0.489 61.618 62.100 0.012 0.000 0.982 8 T CB 1.586 70.459 68.868 0.009 0.000 1.018 8 T HN 0.937 nan 8.240 nan 0.000 0.451 9 L N 2.395 123.627 121.223 0.015 0.000 2.295 9 L HA 0.730 5.070 4.340 -0.000 0.000 0.285 9 L C -0.509 176.368 176.870 0.012 0.000 1.035 9 L CA -0.461 54.389 54.840 0.017 0.000 0.806 9 L CB 1.485 43.557 42.059 0.022 0.000 1.214 9 L HN 0.881 nan 8.230 nan 0.000 0.426 10 N N 2.932 121.638 118.700 0.010 0.000 2.706 10 N HA 0.476 5.216 4.740 -0.000 0.000 0.240 10 N C 0.402 175.913 175.510 0.003 0.000 1.039 10 N CA 0.262 53.316 53.050 0.006 0.000 0.888 10 N CB 1.386 39.876 38.487 0.005 0.000 1.128 10 N HN 0.741 nan 8.380 nan 0.000 0.512 11 G N 1.582 110.382 108.800 -0.001 0.000 2.524 11 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.210 11 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.210 11 G C 0.639 175.532 174.900 -0.011 0.000 1.187 11 G CA 0.477 45.572 45.100 -0.007 0.000 0.825 11 G HN 0.588 nan 8.290 nan 0.000 0.558 12 D N -1.857 118.536 120.400 -0.012 0.000 2.042 12 D HA 0.073 4.713 4.640 -0.000 0.000 0.351 12 D C 0.274 176.569 176.300 -0.009 0.000 1.053 12 D CA 0.714 54.707 54.000 -0.012 0.000 0.903 12 D CB 0.512 41.301 40.800 -0.017 0.000 1.749 12 D HN 0.328 nan 8.370 nan 0.000 0.537 13 T N -0.465 114.084 114.554 -0.008 0.000 2.824 13 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 13 T C 0.028 174.727 174.700 -0.002 0.000 0.993 13 T CA -0.611 61.486 62.100 -0.005 0.000 0.967 13 T CB 1.826 70.690 68.868 -0.006 0.000 0.960 13 T HN 0.215 nan 8.240 nan 0.000 0.441 14 A N 3.398 126.218 122.820 0.000 0.000 2.500 14 A HA 0.498 4.818 4.320 -0.000 0.000 0.285 14 A C 0.378 177.965 177.584 0.004 0.000 1.183 14 A CA -0.454 51.585 52.037 0.003 0.000 0.851 14 A CB -0.831 18.171 19.000 0.003 0.000 1.091 14 A HN 0.865 nan 8.150 nan 0.000 0.521 15 V N 3.415 123.333 119.914 0.007 0.000 2.432 15 V HA 0.178 4.298 4.120 -0.000 0.000 0.275 15 V C 0.491 176.592 176.094 0.011 0.000 1.043 15 V CA -0.467 61.839 62.300 0.009 0.000 0.925 15 V CB 1.137 32.967 31.823 0.012 0.000 0.985 15 V HN 0.951 nan 8.190 nan 0.000 0.466 16 E N 5.223 125.429 120.200 0.011 0.000 2.257 16 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 16 E C -1.058 175.550 176.600 0.013 0.000 1.049 16 E CA 0.031 56.437 56.400 0.011 0.000 0.876 16 E CB 0.473 30.178 29.700 0.008 0.000 1.035 16 E HN 0.606 nan 8.360 nan 0.000 0.419 17 L N 4.685 125.917 121.223 0.015 0.000 2.305 17 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 17 L C -0.552 176.326 176.870 0.014 0.000 1.013 17 L CA -1.126 53.724 54.840 0.017 0.000 0.819 17 L CB 1.579 43.651 42.059 0.021 0.000 1.227 17 L HN 0.506 nan 8.230 nan 0.000 0.417 18 D N 2.863 123.270 120.400 0.012 0.000 2.351 18 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 18 D C -0.120 176.187 176.300 0.010 0.000 1.137 18 D CA -0.102 53.904 54.000 0.010 0.000 0.879 18 D CB 2.302 43.107 40.800 0.007 0.000 1.181 18 D HN 0.026 nan 8.370 nan 0.000 0.448 19 V N 3.750 123.669 119.914 0.009 0.000 2.461 19 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 19 V C 0.561 176.659 176.094 0.007 0.000 1.047 19 V CA -0.514 61.792 62.300 0.010 0.000 0.955 19 V CB 0.749 32.578 31.823 0.010 0.000 0.988 19 V HN 0.279 nan 8.190 nan 0.000 0.471 20 L N 6.209 127.436 121.223 0.007 0.000 2.331 20 L HA 0.713 5.053 4.340 -0.000 0.000 0.275 20 L C -0.056 176.817 176.870 0.004 0.000 1.022 20 L CA -0.865 53.977 54.840 0.004 0.000 0.812 20 L CB 1.746 43.807 42.059 0.003 0.000 1.257 20 L HN 0.584 nan 8.230 nan 0.000 0.435 21 K N 1.060 121.460 120.400 -0.001 0.000 2.385 21 K HA 0.754 5.073 4.320 -0.000 0.000 0.248 21 K C -0.439 176.155 176.600 -0.010 0.000 0.955 21 K CA -0.616 55.669 56.287 -0.003 0.000 0.816 21 K CB 2.059 34.555 32.500 -0.007 0.000 1.250 21 K HN 0.601 nan 8.250 nan 0.000 0.434 22 G N -0.596 108.197 108.800 -0.012 0.000 2.857 22 G HA2 0.345 4.305 3.960 -0.000 0.000 0.217 22 G HA3 0.345 4.305 3.960 -0.000 0.000 0.217 22 G C 0.315 175.180 174.900 -0.058 0.000 1.357 22 G CA 0.006 45.090 45.100 -0.027 0.000 1.033 22 G HN 0.704 nan 8.290 nan 0.000 0.571 23 T N -2.639 111.855 114.554 -0.099 0.000 3.001 23 T HA 0.479 4.829 4.350 -0.000 0.000 0.251 23 T C 0.527 175.096 174.700 -0.218 0.000 1.040 23 T CA 0.091 62.111 62.100 -0.134 0.000 0.985 23 T CB -0.173 68.614 68.868 -0.136 0.000 1.011 23 T HN 0.193 nan 8.240 nan 0.000 0.509 24 L N -0.195 120.855 121.223 -0.289 0.000 2.540 24 L HA 0.633 4.973 4.340 -0.000 0.000 0.256 24 L C 0.603 177.358 176.870 -0.191 0.000 1.001 24 L CA -0.455 54.079 54.840 -0.511 0.000 0.843 24 L CB 1.817 43.053 42.059 -1.371 0.000 1.436 24 L HN 0.451 nan 8.230 nan 0.000 0.410 25 G N 1.357 110.208 108.800 0.086 0.000 2.632 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 25 G C -0.858 174.128 174.900 0.145 0.000 1.341 25 G CA -0.393 44.917 45.100 0.350 0.000 0.880 25 G HN 0.534 nan 8.290 nan 0.000 0.566 26 Q N 0.231 120.104 119.800 0.122 0.000 2.199 26 Q HA 0.582 4.922 4.340 -0.000 0.000 0.232 26 Q C -0.041 175.989 176.000 0.049 0.000 0.969 26 Q CA -0.366 55.478 55.803 0.068 0.000 0.925 26 Q CB 0.681 29.452 28.738 0.055 0.000 1.198 26 Q HN 0.603 nan 8.270 nan 0.000 0.494 27 D N -0.266 120.154 120.400 0.034 0.000 2.329 27 D HA 0.392 5.032 4.640 -0.000 0.000 0.246 27 D C -1.012 175.303 176.300 0.025 0.000 1.111 27 D CA -0.250 53.764 54.000 0.024 0.000 0.941 27 D CB 1.107 41.918 40.800 0.018 0.000 1.169 27 D HN 0.283 nan 8.370 nan 0.000 0.441 28 V N -1.152 118.774 119.914 0.020 0.000 2.656 28 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 28 V C -0.145 175.960 176.094 0.018 0.000 1.051 28 V CA -0.961 61.352 62.300 0.020 0.000 0.893 28 V CB 1.509 33.343 31.823 0.018 0.000 0.999 28 V HN 0.389 nan 8.190 nan 0.000 0.426 29 I N 3.784 124.367 120.570 0.021 0.000 2.294 29 I HA 0.215 4.385 4.170 -0.000 0.000 0.295 29 I C 0.357 176.488 176.117 0.023 0.000 1.098 29 I CA 0.019 61.332 61.300 0.022 0.000 1.277 29 I CB 0.485 38.501 38.000 0.026 0.000 1.434 29 I HN 0.707 nan 8.210 nan 0.000 0.498 30 D N 8.175 128.586 120.400 0.018 0.000 2.356 30 D HA 0.003 4.643 4.640 -0.000 0.000 0.272 30 D C 0.650 176.964 176.300 0.024 0.000 1.337 30 D CA 0.208 54.218 54.000 0.017 0.000 0.970 30 D CB 0.647 41.454 40.800 0.012 0.000 1.092 30 D HN 0.589 nan 8.370 nan 0.000 0.516 31 I N 0.678 121.267 120.570 0.031 0.000 3.877 31 I HA 0.282 4.452 4.170 -0.000 0.000 0.332 31 I C 1.075 177.221 176.117 0.048 0.000 1.525 31 I CA -0.689 60.638 61.300 0.044 0.000 1.146 31 I CB 0.286 38.321 38.000 0.058 0.000 1.137 31 I HN -0.042 nan 8.210 nan 0.000 0.424 32 R N 1.003 121.522 120.500 0.032 0.000 2.357 32 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 32 R C 1.464 177.786 176.300 0.038 0.000 1.047 32 R CA 1.445 57.561 56.100 0.028 0.000 1.034 32 R CB -0.366 29.940 30.300 0.011 0.000 0.875 32 R HN 0.683 nan 8.270 nan 0.000 0.473 33 T N -3.755 110.827 114.554 0.046 0.000 2.959 33 T HA 0.198 4.548 4.350 -0.000 0.000 0.254 33 T C 1.674 176.417 174.700 0.071 0.000 1.003 33 T CA -0.342 61.788 62.100 0.050 0.000 0.950 33 T CB 0.093 68.981 68.868 0.034 0.000 1.090 33 T HN 0.019 nan 8.240 nan 0.000 0.503 34 L N 1.529 122.803 121.223 0.085 0.000 1.990 34 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 34 L C 3.043 180.012 176.870 0.166 0.000 1.072 34 L CA 1.937 56.840 54.840 0.105 0.000 0.755 34 L CB -1.337 40.793 42.059 0.119 0.000 0.889 34 L HN 0.504 nan 8.230 nan 0.000 0.432 35 G N 0.211 109.171 108.800 0.267 0.000 2.529 35 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.219 35 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.219 35 G C 1.770 176.884 174.900 0.357 0.000 1.177 35 G CA 1.531 46.936 45.100 0.508 0.000 0.773 35 G HN 0.542 nan 8.290 nan 0.000 0.573 36 S N 0.652 116.463 115.700 0.184 0.000 2.370 36 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 36 S C 1.939 176.579 174.600 0.066 0.000 1.033 36 S CA 1.608 59.876 58.200 0.113 0.000 1.011 36 S CB -0.303 62.940 63.200 0.071 0.000 0.852 36 S HN 0.455 nan 8.310 nan 0.000 0.457 37 K N 1.283 121.712 120.400 0.049 0.000 2.611 37 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 37 K C 1.117 177.693 176.600 -0.041 0.000 1.026 37 K CA 0.342 56.634 56.287 0.008 0.000 1.063 37 K CB -0.684 31.822 32.500 0.011 0.000 0.839 37 K HN 0.636 nan 8.250 nan 0.000 0.505 38 G N 0.960 109.720 108.800 -0.067 0.000 2.160 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 38 G C -0.054 174.586 174.900 -0.434 0.000 1.008 38 G CA 0.046 44.989 45.100 -0.263 0.000 0.724 38 G HN 0.169 nan 8.290 nan 0.000 0.514 39 V N 0.937 120.710 119.914 -0.236 0.000 2.334 39 V HA 0.650 4.770 4.120 -0.000 0.000 0.281 39 V C 0.066 176.240 176.094 0.132 0.000 1.016 39 V CA -0.616 61.603 62.300 -0.135 0.000 0.832 39 V CB 0.899 32.715 31.823 -0.012 0.000 0.999 39 V HN 0.268 nan 8.190 nan 0.000 0.439 40 F N 2.595 122.575 119.950 0.049 0.000 2.495 40 F HA 0.587 5.114 4.527 0.000 0.000 0.327 40 F C 0.979 176.832 175.800 0.088 0.000 1.103 40 F CA -1.012 57.030 58.000 0.069 0.000 0.949 40 F CB 2.385 41.432 39.000 0.078 0.000 1.142 40 F HN 0.504 nan 8.300 nan 0.000 0.457 41 T N -0.865 113.868 114.554 0.299 0.000 2.824 41 T HA 0.441 4.791 4.350 -0.000 0.000 0.277 41 T C -1.004 173.870 174.700 0.289 0.000 0.975 41 T CA -0.523 61.714 62.100 0.228 0.000 0.966 41 T CB 1.837 70.799 68.868 0.156 0.000 1.054 41 T HN 0.495 nan 8.240 nan 0.000 0.533 42 F N 1.162 121.151 119.950 0.065 0.000 2.646 42 F HA 0.426 4.953 4.527 0.000 0.000 0.364 42 F C -0.916 174.880 175.800 -0.007 0.000 1.137 42 F CA -0.781 57.238 58.000 0.031 0.000 1.085 42 F CB 1.153 40.170 39.000 0.028 0.000 1.331 42 F HN 0.631 nan 8.300 nan 0.000 0.472 43 D N 7.240 127.376 120.400 -0.440 0.000 2.739 43 D HA 0.335 4.975 4.640 -0.000 0.000 0.335 43 D C -2.695 173.221 176.300 -0.641 0.000 1.216 43 D CA -2.046 51.688 54.000 -0.443 0.000 0.808 43 D CB 0.809 41.517 40.800 -0.153 0.000 1.121 43 D HN 0.141 nan 8.370 nan 0.000 0.499 44 P HA 0.244 nan 4.420 nan 0.000 0.258 44 P C 0.879 177.866 177.300 -0.522 0.000 1.187 44 P CA 0.766 63.462 63.100 -0.673 0.000 0.767 44 P CB 0.788 32.155 31.700 -0.554 0.000 0.770 45 G N 2.973 111.391 108.800 -0.637 0.000 2.231 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 45 G C 0.483 175.265 174.900 -0.196 0.000 0.996 45 G CA -0.316 44.577 45.100 -0.346 0.000 0.645 45 G HN 0.437 nan 8.290 nan 0.000 0.498 46 F N 0.510 120.404 119.950 -0.095 0.000 3.048 46 F HA -0.254 4.273 4.527 -0.000 0.000 0.269 46 F C 1.726 177.491 175.800 -0.059 0.000 0.960 46 F CA 1.033 58.990 58.000 -0.072 0.000 0.909 46 F CB -2.126 36.840 39.000 -0.057 0.000 0.837 46 F HN 0.235 nan 8.300 nan 0.000 0.768 47 T N -2.486 112.085 114.554 0.028 0.000 3.014 47 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 47 T C 1.521 176.235 174.700 0.023 0.000 1.078 47 T CA 1.509 63.616 62.100 0.013 0.000 1.135 47 T CB 0.086 68.935 68.868 -0.032 0.000 0.895 47 T HN 0.372 nan 8.240 nan 0.000 0.480 48 S N 1.037 116.754 115.700 0.028 0.000 2.602 48 S HA 0.231 4.701 4.470 -0.000 0.000 0.240 48 S C 0.119 174.752 174.600 0.056 0.000 0.992 48 S CA -0.362 57.858 58.200 0.032 0.000 0.971 48 S CB 0.563 63.775 63.200 0.020 0.000 0.855 48 S HN 0.290 nan 8.310 nan 0.000 0.481 49 T N 2.485 117.093 114.554 0.091 0.000 2.824 49 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 49 T C -0.397 174.332 174.700 0.047 0.000 0.993 49 T CA -0.509 61.648 62.100 0.096 0.000 0.967 49 T CB 1.705 70.692 68.868 0.198 0.000 0.960 49 T HN 0.147 nan 8.240 nan 0.000 0.441 50 A N 2.159 124.986 122.820 0.012 0.000 2.316 50 A HA 0.489 4.809 4.320 -0.000 0.000 0.311 50 A C 1.456 179.004 177.584 -0.059 0.000 1.339 50 A CA -0.597 51.432 52.037 -0.014 0.000 0.960 50 A CB -0.063 18.937 19.000 0.001 0.000 1.152 50 A HN 0.925 nan 8.150 nan 0.000 0.547 51 S N 1.094 116.728 115.700 -0.111 0.000 2.469 51 S HA -0.032 4.438 4.470 -0.000 0.000 0.238 51 S C 0.903 175.432 174.600 -0.117 0.000 0.998 51 S CA 0.754 58.847 58.200 -0.179 0.000 0.957 51 S CB -1.467 61.583 63.200 -0.250 0.000 0.764 51 S HN 1.811 nan 8.310 nan 0.000 0.514 52 C N -1.450 117.810 119.300 -0.066 0.000 3.233 52 C HA 0.692 5.152 4.460 -0.000 0.000 0.358 52 C C -1.393 173.587 174.990 -0.016 0.000 1.461 52 C CA -1.247 57.744 59.018 -0.044 0.000 1.180 52 C CB 0.926 28.642 27.740 -0.040 0.000 1.604 52 C HN 0.428 nan 8.230 nan 0.000 0.437 53 E N 1.013 121.206 120.200 -0.012 0.000 2.151 53 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 53 E C -0.907 175.698 176.600 0.009 0.000 0.936 53 E CA 0.187 56.586 56.400 -0.002 0.000 0.777 53 E CB 1.602 31.294 29.700 -0.014 0.000 1.108 53 E HN 0.780 nan 8.360 nan 0.000 0.401 54 S N 3.208 118.924 115.700 0.027 0.000 2.569 54 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 54 S C -0.462 174.150 174.600 0.019 0.000 1.111 54 S CA -0.636 57.584 58.200 0.034 0.000 0.887 54 S CB 1.188 64.447 63.200 0.098 0.000 1.095 54 S HN 0.570 nan 8.310 nan 0.000 0.476 55 K N 2.721 123.114 120.400 -0.012 0.000 2.564 55 K HA 0.388 4.708 4.320 -0.000 0.000 0.201 55 K C 0.528 177.106 176.600 -0.036 0.000 1.086 55 K CA 0.070 56.343 56.287 -0.025 0.000 1.062 55 K CB 0.300 32.772 32.500 -0.047 0.000 0.849 55 K HN 0.513 nan 8.250 nan 0.000 0.529 56 I N -0.051 120.496 120.570 -0.039 0.000 2.731 56 I HA -0.002 4.168 4.170 -0.000 0.000 0.235 56 I C 0.629 176.787 176.117 0.069 0.000 1.064 56 I CA 0.736 62.002 61.300 -0.057 0.000 1.439 56 I CB 0.228 38.081 38.000 -0.245 0.000 1.255 56 I HN -0.119 nan 8.210 nan 0.000 0.446 57 T N 1.268 115.902 114.554 0.133 0.000 2.888 57 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 57 T C -1.221 173.595 174.700 0.193 0.000 1.017 57 T CA -0.227 62.000 62.100 0.212 0.000 1.022 57 T CB 2.027 71.064 68.868 0.282 0.000 1.013 57 T HN 0.058 nan 8.240 nan 0.000 0.465 58 F N 3.083 123.040 119.950 0.011 0.000 2.539 58 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 58 F C -1.518 174.269 175.800 -0.022 0.000 1.135 58 F CA -0.996 56.998 58.000 -0.011 0.000 0.915 58 F CB 0.854 39.842 39.000 -0.020 0.000 1.176 58 F HN 0.427 nan 8.300 nan 0.000 0.440 59 I N 5.293 125.296 120.570 -0.945 0.000 2.465 59 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 59 I C -1.273 174.313 176.117 -0.885 0.000 1.014 59 I CA -0.664 60.221 61.300 -0.692 0.000 1.093 59 I CB 1.904 39.618 38.000 -0.476 0.000 1.267 59 I HN 0.480 nan 8.210 nan 0.000 0.431 60 D N 4.826 124.949 120.400 -0.463 0.000 2.432 60 D HA 0.246 4.886 4.640 -0.000 0.000 0.265 60 D C 1.042 177.300 176.300 -0.071 0.000 1.160 60 D CA -0.315 53.547 54.000 -0.229 0.000 0.911 60 D CB 1.611 42.419 40.800 0.012 0.000 1.052 60 D HN 0.738 nan 8.370 nan 0.000 0.508 61 G N 2.523 111.239 108.800 -0.140 0.000 2.469 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 61 G C 1.164 176.095 174.900 0.051 0.000 1.150 61 G CA 0.586 45.629 45.100 -0.095 0.000 0.763 61 G HN 0.403 nan 8.290 nan 0.000 0.561 62 D N 0.339 120.763 120.400 0.040 0.000 2.149 62 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 62 D C 2.035 178.400 176.300 0.108 0.000 0.972 62 D CA 0.848 54.893 54.000 0.075 0.000 0.835 62 D CB -0.046 40.788 40.800 0.058 0.000 0.966 62 D HN 0.239 nan 8.370 nan 0.000 0.476 63 E N -0.556 119.706 120.200 0.104 0.000 2.463 63 E HA 0.272 4.622 4.350 -0.000 0.000 0.193 63 E C 0.759 177.450 176.600 0.152 0.000 1.041 63 E CA 0.010 56.489 56.400 0.133 0.000 0.879 63 E CB 0.304 30.073 29.700 0.115 0.000 0.997 63 E HN 0.195 nan 8.360 nan 0.000 0.478 64 G N 1.409 110.261 108.800 0.086 0.000 2.323 64 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 64 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 64 G C -0.004 174.853 174.900 -0.072 0.000 1.040 64 G CA 0.190 45.203 45.100 -0.146 0.000 0.942 64 G HN 0.156 nan 8.290 nan 0.000 0.506 65 I N -0.278 120.327 120.570 0.059 0.000 2.392 65 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 65 I C 0.054 176.204 176.117 0.056 0.000 0.985 65 I CA -1.418 59.922 61.300 0.067 0.000 1.221 65 I CB 1.508 39.598 38.000 0.150 0.000 1.366 65 I HN 0.142 nan 8.210 nan 0.000 0.467 66 L N 7.782 129.016 121.223 0.018 0.000 2.482 66 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 66 L C -1.593 175.218 176.870 -0.098 0.000 0.967 66 L CA -0.158 54.662 54.840 -0.032 0.000 0.851 66 L CB 1.396 43.440 42.059 -0.025 0.000 1.242 66 L HN 0.417 nan 8.230 nan 0.000 0.404 67 L N 4.694 125.873 121.223 -0.073 0.000 2.365 67 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 67 L C -0.914 175.894 176.870 -0.103 0.000 1.000 67 L CA -0.853 53.952 54.840 -0.059 0.000 0.819 67 L CB 1.941 44.051 42.059 0.084 0.000 1.284 67 L HN 0.505 nan 8.230 nan 0.000 0.418 68 H N 5.231 124.360 119.070 0.099 0.000 2.673 68 H HA 0.376 4.932 4.556 -0.000 0.000 0.293 68 H C -0.180 175.140 175.328 -0.013 0.000 1.065 68 H CA -0.550 55.536 56.048 0.065 0.000 1.236 68 H CB 1.135 30.955 29.762 0.097 0.000 1.389 68 H HN 0.461 nan 8.280 nan 0.000 0.481 69 R N 1.838 122.346 120.500 0.014 0.000 3.776 69 R HA -0.178 4.162 4.340 -0.000 0.000 0.312 69 R C 1.101 177.133 176.300 -0.448 0.000 1.181 69 R CA 0.848 56.837 56.100 -0.184 0.000 0.836 69 R CB -2.246 27.951 30.300 -0.172 0.000 1.324 69 R HN 1.125 nan 8.270 nan 0.000 0.501 70 G N -1.460 107.170 108.800 -0.284 0.000 2.194 70 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.236 70 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.236 70 G C 0.154 174.915 174.900 -0.232 0.000 0.987 70 G CA 0.179 45.093 45.100 -0.310 0.000 0.635 70 G HN 0.303 nan 8.290 nan 0.000 0.520 71 F N 1.595 121.561 119.950 0.027 0.000 2.408 71 F HA 0.512 5.039 4.527 0.000 0.000 0.344 71 F C -1.921 173.879 175.800 0.001 0.000 1.112 71 F CA -2.653 55.358 58.000 0.017 0.000 1.096 71 F CB 1.746 40.763 39.000 0.028 0.000 1.129 71 F HN -0.181 nan 8.300 nan 0.000 0.486 72 P HA -0.006 nan 4.420 nan 0.000 0.267 72 P C 0.751 178.083 177.300 0.052 0.000 1.205 72 P CA 0.032 63.180 63.100 0.080 0.000 0.765 72 P CB 0.762 32.503 31.700 0.068 0.000 0.828 73 I N 3.212 123.770 120.570 -0.020 0.000 2.315 73 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 73 I C 1.449 177.574 176.117 0.012 0.000 1.125 73 I CA 1.809 63.100 61.300 -0.014 0.000 1.392 73 I CB -0.495 37.459 38.000 -0.076 0.000 1.065 73 I HN 0.369 nan 8.210 nan 0.000 0.424 74 D N -0.162 120.237 120.400 -0.002 0.000 2.078 74 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 74 D C 2.038 178.335 176.300 -0.004 0.000 0.990 74 D CA 1.709 55.704 54.000 -0.008 0.000 0.827 74 D CB -0.146 40.648 40.800 -0.010 0.000 0.975 74 D HN 0.536 nan 8.370 nan 0.000 0.451 75 Q N 0.458 120.256 119.800 -0.003 0.000 2.045 75 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 75 Q C 2.650 178.630 176.000 -0.033 0.000 0.991 75 Q CA 1.007 56.794 55.803 -0.026 0.000 0.851 75 Q CB -0.253 28.463 28.738 -0.036 0.000 0.911 75 Q HN 0.334 nan 8.270 nan 0.000 0.418 76 L N 0.193 121.414 121.223 -0.003 0.000 1.990 76 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 76 L C 2.546 179.430 176.870 0.022 0.000 1.072 76 L CA 1.271 56.119 54.840 0.013 0.000 0.755 76 L CB -0.716 41.406 42.059 0.104 0.000 0.889 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 A N -0.310 122.530 122.820 0.033 0.000 2.015 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 77 A C 2.375 179.967 177.584 0.012 0.000 1.163 77 A CA 2.044 54.100 52.037 0.031 0.000 0.646 77 A CB -0.707 18.306 19.000 0.021 0.000 0.806 77 A HN 0.573 nan 8.150 nan 0.000 0.448 78 T N -3.741 110.811 114.554 -0.005 0.000 3.010 78 T HA 0.007 4.357 4.350 -0.000 0.000 0.252 78 T C 1.197 175.882 174.700 -0.024 0.000 1.047 78 T CA 1.182 63.274 62.100 -0.013 0.000 1.140 78 T CB -0.113 68.743 68.868 -0.021 0.000 0.885 78 T HN 0.256 nan 8.240 nan 0.000 0.464 79 D N 1.031 121.407 120.400 -0.041 0.000 2.323 79 D HA 0.284 4.924 4.640 -0.000 0.000 0.218 79 D C 1.385 177.640 176.300 -0.075 0.000 0.973 79 D CA 0.341 54.302 54.000 -0.065 0.000 0.890 79 D CB 0.135 40.877 40.800 -0.097 0.000 1.011 79 D HN 0.394 nan 8.370 nan 0.000 0.499 80 S N 0.023 115.684 115.700 -0.064 0.000 2.623 80 S HA 0.421 4.891 4.470 -0.000 0.000 0.278 80 S C -0.385 174.209 174.600 -0.009 0.000 1.148 80 S CA -0.635 57.527 58.200 -0.064 0.000 1.028 80 S CB 0.539 63.702 63.200 -0.062 0.000 1.145 80 S HN 0.308 nan 8.310 nan 0.000 0.523 81 N N -0.448 118.262 118.700 0.017 0.000 2.396 81 N HA 0.140 4.880 4.740 -0.000 0.000 0.275 81 N C 0.001 175.591 175.510 0.134 0.000 1.218 81 N CA -0.610 52.495 53.050 0.093 0.000 0.812 81 N CB 0.166 38.717 38.487 0.106 0.000 1.592 81 N HN 0.569 nan 8.380 nan 0.000 0.480 82 Y N 1.522 121.851 120.300 0.049 0.000 2.029 82 Y HA -0.245 4.305 4.550 -0.000 0.000 0.269 82 Y C 1.872 177.772 175.900 0.000 0.000 1.201 82 Y CA 2.081 60.188 58.100 0.011 0.000 1.115 82 Y CB -0.279 38.180 38.460 -0.003 0.000 0.945 82 Y HN 0.606 nan 8.280 nan 0.000 0.497 83 L N -0.021 121.177 121.223 -0.041 0.000 2.079 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 83 L C 2.493 179.414 176.870 0.085 0.000 1.081 83 L CA 2.212 57.050 54.840 -0.004 0.000 0.752 83 L CB -0.722 41.446 42.059 0.182 0.000 0.896 83 L HN 0.433 nan 8.230 nan 0.000 0.433 84 E N -0.239 120.041 120.200 0.133 0.000 2.107 84 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 84 E C 2.170 178.752 176.600 -0.030 0.000 0.982 84 E CA 0.895 57.332 56.400 0.061 0.000 0.809 84 E CB 0.253 29.916 29.700 -0.062 0.000 0.756 84 E HN 0.248 nan 8.360 nan 0.000 0.459 85 V N 0.416 120.285 119.914 -0.075 0.000 2.427 85 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 85 V C 2.471 178.438 176.094 -0.210 0.000 1.051 85 V CA 1.406 63.651 62.300 -0.092 0.000 1.048 85 V CB -0.409 31.377 31.823 -0.063 0.000 0.666 85 V HN 0.540 nan 8.190 nan 0.000 0.456 86 C N -0.882 118.202 119.300 -0.361 0.000 2.413 86 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 86 C C 2.623 177.384 174.990 -0.383 0.000 1.236 86 C CA 1.414 60.203 59.018 -0.382 0.000 1.735 86 C CB -0.968 26.575 27.740 -0.329 0.000 2.031 86 C HN 0.689 nan 8.230 nan 0.000 0.474 87 Y N 1.363 121.245 120.300 -0.696 0.000 2.128 87 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 87 Y C 2.195 177.865 175.900 -0.383 0.000 1.154 87 Y CA 1.696 59.282 58.100 -0.856 0.000 1.149 87 Y CB -0.427 37.570 38.460 -0.771 0.000 0.976 87 Y HN 0.298 nan 8.280 nan 0.000 0.505 88 I N -0.594 119.983 120.570 0.012 0.000 2.179 88 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 88 I C 2.376 178.459 176.117 -0.056 0.000 1.088 88 I CA 1.240 62.580 61.300 0.066 0.000 1.357 88 I CB -0.487 37.610 38.000 0.162 0.000 1.051 88 I HN 0.250 nan 8.210 nan 0.000 0.409 89 L N 0.177 121.332 121.223 -0.114 0.000 1.970 89 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 89 L C 2.576 179.350 176.870 -0.160 0.000 1.071 89 L CA 1.637 56.394 54.840 -0.138 0.000 0.751 89 L CB -0.612 41.338 42.059 -0.181 0.000 0.889 89 L HN 0.260 nan 8.230 nan 0.000 0.432 90 L N -0.516 120.583 121.223 -0.205 0.000 2.046 90 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 90 L C 1.843 178.578 176.870 -0.224 0.000 1.077 90 L CA 1.483 56.200 54.840 -0.205 0.000 0.747 90 L CB -0.484 41.436 42.059 -0.233 0.000 0.896 90 L HN 0.328 nan 8.230 nan 0.000 0.432 91 N N -1.022 117.492 118.700 -0.310 0.000 2.356 91 N HA 0.096 4.836 4.740 -0.000 0.000 0.178 91 N C 1.293 176.726 175.510 -0.127 0.000 1.075 91 N CA 0.848 53.734 53.050 -0.273 0.000 0.889 91 N CB 0.774 38.946 38.487 -0.524 0.000 0.999 91 N HN 0.307 nan 8.380 nan 0.000 0.464 92 G N -0.582 108.162 108.800 -0.094 0.000 2.234 92 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 92 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 92 G C -0.126 174.768 174.900 -0.010 0.000 0.987 92 G CA 0.284 45.349 45.100 -0.058 0.000 0.625 92 G HN 0.269 nan 8.290 nan 0.000 0.532 93 E N 0.083 120.323 120.200 0.066 0.000 2.393 93 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 93 E C 0.092 176.848 176.600 0.259 0.000 0.918 93 E CA -0.665 55.822 56.400 0.146 0.000 0.773 93 E CB 1.520 31.294 29.700 0.122 0.000 1.275 93 E HN 0.597 nan 8.360 nan 0.000 0.451 94 K N 0.991 121.538 120.400 0.243 0.000 2.295 94 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 94 K C -2.225 174.365 176.600 -0.017 0.000 1.011 94 K CA -1.197 55.169 56.287 0.133 0.000 0.953 94 K CB 0.167 32.694 32.500 0.045 0.000 0.956 94 K HN 0.075 nan 8.250 nan 0.000 0.477 95 P HA 0.017 nan 4.420 nan 0.000 0.284 95 P C -0.479 176.629 177.300 -0.320 0.000 1.253 95 P CA -0.383 62.276 63.100 -0.736 0.000 0.800 95 P CB 1.187 32.051 31.700 -1.393 0.000 0.961 96 T N -0.798 113.639 114.554 -0.196 0.000 2.828 96 T HA 0.053 4.403 4.350 -0.000 0.000 0.290 96 T C 1.390 176.050 174.700 -0.067 0.000 1.019 96 T CA -0.150 61.896 62.100 -0.091 0.000 1.031 96 T CB 0.743 69.594 68.868 -0.028 0.000 1.001 96 T HN 0.319 nan 8.240 nan 0.000 0.531 97 Q N 0.425 120.205 119.800 -0.032 0.000 2.077 97 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 97 Q C 2.187 178.236 176.000 0.081 0.000 0.989 97 Q CA 2.433 58.251 55.803 0.025 0.000 0.853 97 Q CB -0.460 28.285 28.738 0.012 0.000 0.907 97 Q HN 0.938 nan 8.270 nan 0.000 0.418 98 E N -0.665 119.563 120.200 0.046 0.000 2.110 98 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 98 E C 1.961 178.604 176.600 0.073 0.000 0.988 98 E CA 1.385 57.818 56.400 0.056 0.000 0.804 98 E CB -0.007 29.718 29.700 0.042 0.000 0.745 98 E HN 0.548 nan 8.360 nan 0.000 0.458 99 Q N -1.010 118.825 119.800 0.058 0.000 2.172 99 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 99 Q C 1.767 177.828 176.000 0.101 0.000 0.964 99 Q CA 1.216 57.077 55.803 0.097 0.000 0.855 99 Q CB -0.134 28.638 28.738 0.057 0.000 0.918 99 Q HN 0.452 nan 8.270 nan 0.000 0.444 100 Y N 1.833 122.062 120.300 -0.119 0.000 2.163 100 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 100 Y C 1.595 177.552 175.900 0.095 0.000 1.136 100 Y CA 1.450 59.508 58.100 -0.070 0.000 1.147 100 Y CB 0.150 38.534 38.460 -0.127 0.000 0.987 100 Y HN 0.071 nan 8.280 nan 0.000 0.509 101 D N 0.423 120.850 120.400 0.045 0.000 2.092 101 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 101 D C 1.987 178.268 176.300 -0.032 0.000 0.994 101 D CA 1.809 55.796 54.000 -0.021 0.000 0.828 101 D CB -0.481 40.346 40.800 0.045 0.000 0.963 101 D HN 0.571 nan 8.370 nan 0.000 0.450 102 E N -0.568 119.660 120.200 0.046 0.000 2.038 102 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 102 E C 2.079 178.735 176.600 0.095 0.000 1.000 102 E CA 0.857 57.298 56.400 0.069 0.000 0.803 102 E CB -0.251 29.526 29.700 0.129 0.000 0.750 102 E HN 0.250 nan 8.360 nan 0.000 0.448 103 F N 1.358 121.343 119.950 0.058 0.000 2.146 103 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 103 F C 2.318 178.130 175.800 0.020 0.000 1.096 103 F CA 1.865 59.957 58.000 0.153 0.000 1.275 103 F CB -0.095 39.115 39.000 0.349 0.000 1.008 103 F HN -0.117 nan 8.300 nan 0.000 0.480 104 K N -0.466 119.895 120.400 -0.065 0.000 2.097 104 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 104 K C 1.794 178.290 176.600 -0.174 0.000 1.049 104 K CA 1.907 58.068 56.287 -0.210 0.000 0.933 104 K CB -0.340 31.908 32.500 -0.420 0.000 0.717 104 K HN 0.237 nan 8.250 nan 0.000 0.442 105 T N 0.094 114.555 114.554 -0.154 0.000 2.915 105 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 105 T C 1.529 176.098 174.700 -0.218 0.000 1.071 105 T CA 1.611 63.622 62.100 -0.148 0.000 1.132 105 T CB -0.156 68.644 68.868 -0.114 0.000 0.878 105 T HN 0.352 nan 8.240 nan 0.000 0.479 106 T N 1.491 115.873 114.554 -0.288 0.000 2.896 106 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 106 T C 2.219 176.747 174.700 -0.287 0.000 1.050 106 T CA 0.499 62.341 62.100 -0.430 0.000 1.140 106 T CB -0.297 68.058 68.868 -0.855 0.000 0.877 106 T HN 0.172 nan 8.240 nan 0.000 0.457 107 V N 1.891 121.686 119.914 -0.198 0.000 2.307 107 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 107 V C 2.810 178.913 176.094 0.015 0.000 1.045 107 V CA 1.932 64.225 62.300 -0.012 0.000 1.024 107 V CB -1.215 30.573 31.823 -0.059 0.000 0.651 107 V HN 0.497 nan 8.190 nan 0.000 0.449 108 T N -0.106 114.424 114.554 -0.040 0.000 2.684 108 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 108 T C 1.984 176.620 174.700 -0.105 0.000 1.036 108 T CA 1.819 63.903 62.100 -0.028 0.000 1.148 108 T CB -0.363 68.480 68.868 -0.041 0.000 0.863 108 T HN 0.386 nan 8.240 nan 0.000 0.436 109 R N 0.594 120.942 120.500 -0.254 0.000 2.355 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 109 R C 0.508 176.440 176.300 -0.613 0.000 1.107 109 R CA 1.090 56.916 56.100 -0.456 0.000 1.021 109 R CB -0.050 29.870 30.300 -0.633 0.000 0.852 109 R HN 0.506 nan 8.270 nan 0.000 0.475 110 H N -1.112 117.942 119.070 -0.026 0.000 2.637 110 H HA 0.099 4.655 4.556 0.000 0.000 0.245 110 H C 0.931 176.277 175.328 0.030 0.000 1.190 110 H CA 0.444 56.489 56.048 -0.006 0.000 0.934 110 H CB 0.995 30.739 29.762 -0.029 0.000 1.950 110 H HN 0.247 nan 8.280 nan 0.000 0.614 111 T N -2.769 111.848 114.554 0.106 0.000 2.896 111 T HA -0.014 4.336 4.350 -0.000 0.000 0.263 111 T C 1.211 175.973 174.700 0.103 0.000 1.050 111 T CA 0.101 62.261 62.100 0.100 0.000 1.140 111 T CB 0.502 69.411 68.868 0.069 0.000 0.877 111 T HN 0.182 nan 8.240 nan 0.000 0.457 112 M N 3.067 122.734 119.600 0.111 0.000 2.219 112 M HA 0.369 4.849 4.480 -0.000 0.000 0.353 112 M C -0.002 176.383 176.300 0.143 0.000 1.304 112 M CA -0.524 54.860 55.300 0.140 0.000 1.115 112 M CB 0.356 33.037 32.600 0.135 0.000 1.664 112 M HN 0.443 nan 8.290 nan 0.000 0.459 113 I N 1.491 122.144 120.570 0.139 0.000 3.078 113 I HA 0.335 4.505 4.170 -0.000 0.000 0.318 113 I C 0.239 176.439 176.117 0.137 0.000 1.016 113 I CA -0.931 60.464 61.300 0.158 0.000 1.130 113 I CB 0.752 38.824 38.000 0.119 0.000 1.397 113 I HN 0.615 nan 8.210 nan 0.000 0.570 114 H N 2.657 121.732 119.070 0.008 0.000 2.928 114 H HA 0.024 4.580 4.556 0.000 0.000 0.338 114 H C 0.567 175.851 175.328 -0.074 0.000 1.047 114 H CA 0.489 56.499 56.048 -0.062 0.000 1.435 114 H CB 1.198 30.829 29.762 -0.218 0.000 1.428 114 H HN 0.703 nan 8.280 nan 0.000 0.590 115 E N 3.448 123.531 120.200 -0.195 0.000 2.204 115 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 115 E C 1.797 178.435 176.600 0.063 0.000 0.990 115 E CA 0.740 57.127 56.400 -0.022 0.000 0.821 115 E CB 0.150 29.824 29.700 -0.045 0.000 0.750 115 E HN 0.628 nan 8.360 nan 0.000 0.477 116 Q N 0.802 120.723 119.800 0.202 0.000 2.119 116 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 116 Q C 2.029 177.921 176.000 -0.179 0.000 0.972 116 Q CA 0.988 56.865 55.803 0.123 0.000 0.847 116 Q CB -0.188 28.691 28.738 0.235 0.000 0.903 116 Q HN 0.300 nan 8.270 nan 0.000 0.433 117 I N -0.432 119.859 120.570 -0.464 0.000 2.315 117 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 117 I C 1.817 177.848 176.117 -0.143 0.000 1.117 117 I CA 1.386 62.309 61.300 -0.629 0.000 1.404 117 I CB -0.403 37.209 38.000 -0.648 0.000 1.071 117 I HN 0.160 nan 8.210 nan 0.000 0.419 118 T N 0.138 114.726 114.554 0.057 0.000 2.881 118 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 118 T C 1.927 176.863 174.700 0.394 0.000 1.068 118 T CA 1.104 63.380 62.100 0.294 0.000 1.131 118 T CB -0.305 68.699 68.868 0.226 0.000 0.871 118 T HN 0.280 nan 8.240 nan 0.000 0.479 119 R N 0.274 120.928 120.500 0.256 0.000 2.307 119 R HA 0.209 4.549 4.340 -0.000 0.000 0.199 119 R C 1.853 178.278 176.300 0.208 0.000 1.000 119 R CA 0.316 56.605 56.100 0.315 0.000 1.023 119 R CB -0.216 30.200 30.300 0.194 0.000 0.908 119 R HN 0.373 nan 8.270 nan 0.000 0.473 120 L N -0.676 120.593 121.223 0.077 0.000 2.131 120 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 120 L C 1.476 178.359 176.870 0.022 0.000 1.087 120 L CA 0.858 55.697 54.840 -0.001 0.000 0.767 120 L CB -0.299 41.699 42.059 -0.102 0.000 0.917 120 L HN 0.175 nan 8.230 nan 0.000 0.441 121 F N -0.365 119.513 119.950 -0.121 0.000 2.161 121 F HA -0.243 4.284 4.527 0.000 0.000 0.300 121 F C 2.495 177.919 175.800 -0.626 0.000 1.089 121 F CA 1.205 58.937 58.000 -0.447 0.000 1.282 121 F CB -0.565 38.054 39.000 -0.635 0.000 1.010 121 F HN 0.195 nan 8.300 nan 0.000 0.485 122 H N -1.024 118.133 119.070 0.146 0.000 2.556 122 H HA 0.276 4.832 4.556 -0.000 0.000 0.268 122 H C 1.823 177.251 175.328 0.166 0.000 0.996 122 H CA 0.846 57.020 56.048 0.209 0.000 1.157 122 H CB -0.179 29.707 29.762 0.208 0.000 1.355 122 H HN 0.303 nan 8.280 nan 0.000 0.597 123 A N 0.073 122.976 122.820 0.137 0.000 2.252 123 A HA 0.196 4.516 4.320 -0.000 0.000 0.213 123 A C 0.331 177.847 177.584 -0.113 0.000 1.188 123 A CA -0.343 51.687 52.037 -0.012 0.000 0.863 123 A CB 0.079 18.996 19.000 -0.137 0.000 0.893 123 A HN 0.019 nan 8.150 nan 0.000 0.495 124 F N 0.947 120.916 119.950 0.032 0.000 2.371 124 F HA 0.445 4.972 4.527 -0.000 0.000 0.329 124 F C 1.042 177.004 175.800 0.271 0.000 1.107 124 F CA -0.506 57.545 58.000 0.085 0.000 1.137 124 F CB 0.830 39.826 39.000 -0.007 0.000 1.214 124 F HN 0.008 nan 8.300 nan 0.000 0.536 125 R N 1.778 122.523 120.500 0.409 0.000 2.594 125 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 125 R C 0.970 177.465 176.300 0.326 0.000 1.074 125 R CA -0.688 55.588 56.100 0.294 0.000 1.105 125 R CB 0.576 30.988 30.300 0.186 0.000 1.008 125 R HN 0.516 nan 8.270 nan 0.000 0.472 126 R N 1.788 122.363 120.500 0.124 0.000 2.241 126 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 126 R C 0.713 177.006 176.300 -0.011 0.000 1.101 126 R CA 1.195 57.238 56.100 -0.095 0.000 0.995 126 R CB -0.327 29.852 30.300 -0.202 0.000 0.870 126 R HN 0.765 nan 8.270 nan 0.000 0.463 127 D N -0.492 119.943 120.400 0.059 0.000 2.342 127 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 127 D C -0.492 175.873 176.300 0.107 0.000 1.101 127 D CA -0.132 53.903 54.000 0.058 0.000 0.837 127 D CB 0.226 41.055 40.800 0.048 0.000 0.938 127 D HN -0.217 nan 8.370 nan 0.000 0.508 128 S N 0.519 116.317 115.700 0.164 0.000 2.523 128 S HA 0.053 4.523 4.470 -0.000 0.000 0.275 128 S C -0.115 174.583 174.600 0.164 0.000 1.281 128 S CA -0.520 57.797 58.200 0.195 0.000 1.050 128 S CB 0.757 64.116 63.200 0.265 0.000 0.937 128 S HN 0.418 nan 8.310 nan 0.000 0.492 129 H N 5.334 124.456 119.070 0.088 0.000 3.034 129 H HA 0.049 4.605 4.556 0.000 0.000 0.324 129 H C -1.290 174.021 175.328 -0.028 0.000 1.015 129 H CA -0.957 55.127 56.048 0.061 0.000 1.429 129 H CB 0.749 30.598 29.762 0.144 0.000 1.429 129 H HN 0.331 nan 8.280 nan 0.000 0.585 130 P HA -0.309 nan 4.420 nan 0.000 0.216 130 P C 1.575 178.842 177.300 -0.057 0.000 1.157 130 P CA 1.375 64.431 63.100 -0.073 0.000 0.880 130 P CB 0.109 31.743 31.700 -0.111 0.000 0.791 131 M N 0.484 120.115 119.600 0.052 0.000 2.108 131 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 131 M C 2.170 178.169 176.300 -0.503 0.000 1.066 131 M CA 2.061 57.092 55.300 -0.448 0.000 1.107 131 M CB -1.488 30.365 32.600 -1.244 0.000 1.356 131 M HN -0.072 nan 8.290 nan 0.000 0.406 132 A N -1.066 121.561 122.820 -0.322 0.000 1.940 132 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 132 A C 2.177 179.647 177.584 -0.190 0.000 1.176 132 A CA 2.072 54.041 52.037 -0.114 0.000 0.631 132 A CB -1.277 17.781 19.000 0.096 0.000 0.814 132 A HN 0.409 nan 8.150 nan 0.000 0.446 133 V N -0.650 119.068 119.914 -0.328 0.000 2.427 133 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 133 V C 2.542 178.286 176.094 -0.583 0.000 1.051 133 V CA 2.298 64.134 62.300 -0.774 0.000 1.048 133 V CB -0.712 30.718 31.823 -0.656 0.000 0.666 133 V HN 0.701 nan 8.190 nan 0.000 0.456 134 M N 0.076 119.474 119.600 -0.337 0.000 2.067 134 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 134 M C 2.195 178.381 176.300 -0.190 0.000 1.069 134 M CA 2.281 57.441 55.300 -0.234 0.000 1.117 134 M CB -0.737 31.758 32.600 -0.175 0.000 1.334 134 M HN 0.381 nan 8.290 nan 0.000 0.407 135 C N 0.288 119.485 119.300 -0.172 0.000 2.422 135 C HA -0.025 4.435 4.460 -0.000 0.000 0.279 135 C C 2.730 177.689 174.990 -0.051 0.000 1.305 135 C CA 0.727 59.695 59.018 -0.084 0.000 1.757 135 C CB -2.190 25.527 27.740 -0.038 0.000 1.962 135 C HN 0.819 nan 8.230 nan 0.000 0.499 136 G N 0.908 109.665 108.800 -0.072 0.000 2.433 136 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 136 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 136 G C 1.391 176.292 174.900 0.001 0.000 1.186 136 G CA 0.760 45.902 45.100 0.069 0.000 0.779 136 G HN 0.344 nan 8.290 nan 0.000 0.543 137 I N 1.545 121.995 120.570 -0.201 0.000 2.099 137 I HA -0.148 4.022 4.170 -0.000 0.000 0.239 137 I C 2.962 179.005 176.117 -0.122 0.000 1.066 137 I CA 1.745 62.888 61.300 -0.261 0.000 1.324 137 I CB -1.666 36.032 38.000 -0.505 0.000 1.037 137 I HN 0.120 nan 8.210 nan 0.000 0.401 138 T N 0.765 115.267 114.554 -0.087 0.000 2.803 138 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 138 T C 1.731 176.440 174.700 0.015 0.000 1.052 138 T CA 1.397 63.487 62.100 -0.015 0.000 1.136 138 T CB -0.652 68.220 68.868 0.007 0.000 0.864 138 T HN 0.571 nan 8.240 nan 0.000 0.467 139 G N 0.076 108.879 108.800 0.005 0.000 2.920 139 G HA2 0.284 4.244 3.960 -0.000 0.000 0.208 139 G HA3 0.284 4.244 3.960 -0.000 0.000 0.208 139 G C 1.267 176.178 174.900 0.020 0.000 1.159 139 G CA 0.515 45.628 45.100 0.023 0.000 0.784 139 G HN 0.563 nan 8.290 nan 0.000 0.535 140 A N -0.078 122.752 122.820 0.017 0.000 2.343 140 A HA 0.449 4.769 4.320 -0.000 0.000 0.223 140 A C 2.058 179.675 177.584 0.055 0.000 1.214 140 A CA -0.181 51.877 52.037 0.034 0.000 0.900 140 A CB 0.012 19.071 19.000 0.099 0.000 0.942 140 A HN 0.272 nan 8.150 nan 0.000 0.507 141 L N -0.569 120.643 121.223 -0.018 0.000 2.083 141 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 141 L C 2.984 179.680 176.870 -0.289 0.000 1.083 141 L CA 1.200 55.934 54.840 -0.177 0.000 0.752 141 L CB -0.598 41.230 42.059 -0.386 0.000 0.899 141 L HN 0.432 nan 8.230 nan 0.000 0.433 142 A N 0.282 123.041 122.820 -0.103 0.000 2.024 142 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 142 A C 2.532 180.089 177.584 -0.044 0.000 1.164 142 A CA 1.760 53.845 52.037 0.081 0.000 0.643 142 A CB -0.545 18.570 19.000 0.191 0.000 0.806 142 A HN 0.429 nan 8.150 nan 0.000 0.451 143 A N -1.188 121.487 122.820 -0.241 0.000 1.930 143 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 143 A C 1.893 179.202 177.584 -0.460 0.000 1.175 143 A CA 1.394 53.172 52.037 -0.431 0.000 0.627 143 A CB -0.594 17.947 19.000 -0.765 0.000 0.815 143 A HN 0.522 nan 8.150 nan 0.000 0.443 144 F N -2.714 117.069 119.950 -0.277 0.000 2.317 144 F HA 0.097 4.624 4.527 0.000 0.000 0.293 144 F C 0.559 175.954 175.800 -0.674 0.000 1.085 144 F CA 0.334 58.034 58.000 -0.501 0.000 1.390 144 F CB -0.046 38.459 39.000 -0.825 0.000 1.077 144 F HN 0.145 nan 8.300 nan 0.000 0.517 145 Y N 0.601 120.762 120.300 -0.232 0.000 2.793 145 Y HA 0.167 4.717 4.550 -0.000 0.000 0.374 145 Y C 0.928 176.738 175.900 -0.151 0.000 1.135 145 Y CA -1.530 56.389 58.100 -0.300 0.000 1.451 145 Y CB -1.685 36.591 38.460 -0.307 0.000 1.541 145 Y HN 0.196 nan 8.280 nan 0.000 0.546 146 H N -2.537 116.622 119.070 0.149 0.000 2.555 146 H HA 0.005 4.561 4.556 -0.000 0.000 0.269 146 H C 0.601 176.008 175.328 0.131 0.000 0.988 146 H CA 0.915 57.033 56.048 0.118 0.000 1.178 146 H CB -0.111 29.670 29.762 0.032 0.000 1.373 146 H HN 0.287 nan 8.280 nan 0.000 0.588 147 D N 0.316 120.735 120.400 0.031 0.000 2.340 147 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 147 D C 0.614 176.794 176.300 -0.200 0.000 1.081 147 D CA 0.352 54.371 54.000 0.032 0.000 0.842 147 D CB -0.185 40.616 40.800 0.002 0.000 0.934 147 D HN 0.431 nan 8.370 nan 0.000 0.511 148 S N -0.528 115.144 115.700 -0.047 0.000 2.901 148 S HA 0.285 4.755 4.470 -0.000 0.000 0.248 148 S C 0.788 175.470 174.600 0.136 0.000 1.021 148 S CA -0.633 57.492 58.200 -0.125 0.000 1.090 148 S CB -0.788 62.366 63.200 -0.077 0.000 1.039 148 S HN 0.158 nan 8.310 nan 0.000 0.514 149 L N 0.340 121.730 121.223 0.277 0.000 2.590 149 L HA 0.340 4.680 4.340 -0.000 0.000 0.227 149 L C 0.596 177.585 176.870 0.199 0.000 1.099 149 L CA -0.001 54.961 54.840 0.204 0.000 0.872 149 L CB -0.083 42.098 42.059 0.204 0.000 1.088 149 L HN 0.303 nan 8.230 nan 0.000 0.479 150 D N 1.313 121.877 120.400 0.273 0.000 2.398 150 D HA 0.020 4.660 4.640 -0.000 0.000 0.250 150 D C 1.469 177.763 176.300 -0.010 0.000 1.287 150 D CA 0.005 54.009 54.000 0.007 0.000 0.992 150 D CB 1.067 41.662 40.800 -0.341 0.000 1.071 150 D HN 0.053 nan 8.370 nan 0.000 0.514 151 V N 1.957 121.893 119.914 0.037 0.000 2.828 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.260 151 V C 1.386 177.222 176.094 -0.431 0.000 1.101 151 V CA 1.389 63.663 62.300 -0.043 0.000 1.123 151 V CB -0.457 31.470 31.823 0.173 0.000 0.704 151 V HN 0.466 nan 8.190 nan 0.000 0.493 152 N N 0.937 119.485 118.700 -0.253 0.000 2.424 152 N HA 0.024 4.764 4.740 -0.000 0.000 0.178 152 N C 0.599 175.988 175.510 -0.201 0.000 1.060 152 N CA 0.344 53.251 53.050 -0.239 0.000 0.901 152 N CB -0.026 38.382 38.487 -0.132 0.000 0.979 152 N HN 0.717 nan 8.380 nan 0.000 0.451 153 N N 2.148 120.712 118.700 -0.226 0.000 2.411 153 N HA 0.078 4.818 4.740 -0.000 0.000 0.259 153 N C -1.473 174.000 175.510 -0.061 0.000 1.103 153 N CA -1.617 51.313 53.050 -0.199 0.000 0.954 153 N CB 1.657 39.860 38.487 -0.474 0.000 1.085 153 N HN -0.028 nan 8.380 nan 0.000 0.485 154 P HA -0.197 nan 4.420 nan 0.000 0.216 154 P C 0.613 177.955 177.300 0.070 0.000 1.153 154 P CA 1.405 64.504 63.100 -0.001 0.000 0.858 154 P CB 0.307 32.003 31.700 -0.006 0.000 0.789 155 R N -1.179 119.385 120.500 0.108 0.000 2.115 155 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 155 R C 2.502 178.918 176.300 0.194 0.000 1.111 155 R CA 1.193 57.381 56.100 0.147 0.000 0.976 155 R CB -1.359 29.030 30.300 0.148 0.000 0.870 155 R HN 0.354 nan 8.270 nan 0.000 0.445 156 H N 0.118 119.206 119.070 0.030 0.000 2.389 156 H HA 0.053 4.610 4.556 0.000 0.000 0.299 156 H C 1.845 177.206 175.328 0.054 0.000 1.081 156 H CA 1.311 57.381 56.048 0.036 0.000 1.345 156 H CB 0.076 29.855 29.762 0.028 0.000 1.393 156 H HN 0.101 nan 8.280 nan 0.000 0.520 157 R N 0.230 120.858 120.500 0.213 0.000 2.092 157 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 157 R C 2.137 178.542 176.300 0.175 0.000 1.119 157 R CA 1.184 57.434 56.100 0.249 0.000 0.970 157 R CB -0.071 30.344 30.300 0.191 0.000 0.864 157 R HN 0.477 nan 8.270 nan 0.000 0.440 158 E N 1.097 121.387 120.200 0.149 0.000 2.110 158 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 158 E C 1.912 178.661 176.600 0.248 0.000 0.988 158 E CA 0.970 57.482 56.400 0.187 0.000 0.804 158 E CB 0.060 29.890 29.700 0.215 0.000 0.745 158 E HN 0.300 nan 8.360 nan 0.000 0.458 159 I N 0.675 121.326 120.570 0.135 0.000 2.233 159 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 159 I C 2.569 178.702 176.117 0.028 0.000 1.093 159 I CA 0.910 62.245 61.300 0.058 0.000 1.380 159 I CB -0.349 37.616 38.000 -0.059 0.000 1.067 159 I HN 0.110 nan 8.210 nan 0.000 0.413 160 A N 0.740 123.541 122.820 -0.031 0.000 2.070 160 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 160 A C 2.435 179.946 177.584 -0.122 0.000 1.159 160 A CA 1.811 53.741 52.037 -0.179 0.000 0.656 160 A CB -0.597 18.142 19.000 -0.435 0.000 0.800 160 A HN 0.462 nan 8.150 nan 0.000 0.453 161 A N -0.969 121.824 122.820 -0.045 0.000 1.843 161 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 161 A C 1.842 179.371 177.584 -0.091 0.000 1.202 161 A CA 1.186 53.169 52.037 -0.090 0.000 0.607 161 A CB -0.746 18.161 19.000 -0.156 0.000 0.847 161 A HN 0.387 nan 8.150 nan 0.000 0.445 162 F N 0.539 120.484 119.950 -0.008 0.000 2.161 162 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 162 F C 2.550 178.337 175.800 -0.021 0.000 1.089 162 F CA 1.740 59.721 58.000 -0.032 0.000 1.282 162 F CB -0.380 38.591 39.000 -0.049 0.000 1.010 162 F HN 0.127 nan 8.300 nan 0.000 0.485 163 R N 0.193 120.763 120.500 0.118 0.000 2.096 163 R HA -0.181 4.159 4.340 -0.000 0.000 0.229 163 R C 2.271 178.629 176.300 0.097 0.000 1.134 163 R CA 1.826 57.936 56.100 0.017 0.000 0.917 163 R CB -1.102 29.112 30.300 -0.144 0.000 0.832 163 R HN 0.267 nan 8.270 nan 0.000 0.430 164 L N 0.642 121.949 121.223 0.140 0.000 2.021 164 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 164 L C 2.573 179.536 176.870 0.154 0.000 1.074 164 L CA 1.052 55.988 54.840 0.160 0.000 0.760 164 L CB -0.552 41.597 42.059 0.150 0.000 0.889 164 L HN 0.225 nan 8.230 nan 0.000 0.433 165 L N -0.914 120.390 121.223 0.134 0.000 2.127 165 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 165 L C 2.430 179.465 176.870 0.276 0.000 1.089 165 L CA 1.856 56.798 54.840 0.170 0.000 0.757 165 L CB -0.320 41.772 42.059 0.055 0.000 0.899 165 L HN 0.132 nan 8.230 nan 0.000 0.434 166 S N -1.115 114.725 115.700 0.233 0.000 2.441 166 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 166 S C 1.702 176.403 174.600 0.167 0.000 1.043 166 S CA 0.685 59.032 58.200 0.246 0.000 0.948 166 S CB 0.014 63.342 63.200 0.214 0.000 0.810 166 S HN 0.444 nan 8.310 nan 0.000 0.504 167 K N 0.633 121.114 120.400 0.135 0.000 2.361 167 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 167 K C 1.707 178.352 176.600 0.074 0.000 1.039 167 K CA 0.183 56.529 56.287 0.098 0.000 1.001 167 K CB -0.041 32.523 32.500 0.107 0.000 0.795 167 K HN 0.186 nan 8.250 nan 0.000 0.495 168 M N 1.599 121.251 119.600 0.088 0.000 2.065 168 M HA -0.093 4.386 4.480 -0.000 0.000 0.259 168 M C -0.846 175.442 176.300 -0.019 0.000 1.071 168 M CA 1.667 57.000 55.300 0.054 0.000 1.109 168 M CB -1.755 30.897 32.600 0.086 0.000 1.313 168 M HN -0.049 nan 8.290 nan 0.000 0.408 169 P HA -0.094 nan 4.420 nan 0.000 0.222 169 P C 1.257 178.577 177.300 0.033 0.000 1.147 169 P CA 1.378 64.351 63.100 -0.213 0.000 0.790 169 P CB -0.407 31.012 31.700 -0.468 0.000 0.780 170 T N -0.147 114.404 114.554 -0.005 0.000 2.812 170 T HA 0.005 4.355 4.350 -0.000 0.000 0.264 170 T C 1.945 176.608 174.700 -0.061 0.000 1.042 170 T CA 1.274 63.360 62.100 -0.023 0.000 1.140 170 T CB -0.526 68.335 68.868 -0.011 0.000 0.870 170 T HN 0.116 nan 8.240 nan 0.000 0.445 171 M N 0.614 120.218 119.600 0.007 0.000 2.419 171 M HA 0.146 4.626 4.480 -0.000 0.000 0.264 171 M C 2.653 178.985 176.300 0.053 0.000 1.082 171 M CA 0.681 56.031 55.300 0.084 0.000 1.119 171 M CB -0.243 32.420 32.600 0.105 0.000 1.398 171 M HN 0.270 nan 8.290 nan 0.000 0.453 172 A N 0.486 123.331 122.820 0.042 0.000 1.898 172 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 172 A C 2.318 179.964 177.584 0.103 0.000 1.183 172 A CA 1.532 53.617 52.037 0.079 0.000 0.622 172 A CB -0.710 18.331 19.000 0.067 0.000 0.824 172 A HN 0.437 nan 8.150 nan 0.000 0.444 173 A N -0.875 122.009 122.820 0.107 0.000 2.066 173 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 173 A C 2.111 179.587 177.584 -0.181 0.000 1.157 173 A CA 1.455 53.429 52.037 -0.105 0.000 0.670 173 A CB -0.490 18.361 19.000 -0.249 0.000 0.804 173 A HN 0.528 nan 8.150 nan 0.000 0.453 174 M N -1.637 117.748 119.600 -0.359 0.000 2.334 174 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 174 M C 1.972 177.980 176.300 -0.488 0.000 1.082 174 M CA 0.710 55.491 55.300 -0.865 0.000 1.141 174 M CB -0.254 31.242 32.600 -1.840 0.000 1.380 174 M HN 0.473 nan 8.290 nan 0.000 0.440 175 C N -0.623 118.600 119.300 -0.127 0.000 2.432 175 C HA -0.147 4.313 4.460 -0.000 0.000 0.280 175 C C 2.567 177.617 174.990 0.100 0.000 1.353 175 C CA 0.568 59.626 59.018 0.067 0.000 1.766 175 C CB -1.057 26.712 27.740 0.049 0.000 1.924 175 C HN 0.556 nan 8.230 nan 0.000 0.509 176 Y N 1.701 121.960 120.300 -0.067 0.000 2.201 176 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 176 Y C 2.372 178.248 175.900 -0.041 0.000 1.119 176 Y CA 1.363 59.413 58.100 -0.083 0.000 1.127 176 Y CB -0.196 38.159 38.460 -0.176 0.000 1.019 176 Y HN -0.046 nan 8.280 nan 0.000 0.514 177 K N 0.007 120.379 120.400 -0.046 0.000 2.103 177 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 177 K C 1.926 178.533 176.600 0.012 0.000 1.048 177 K CA 1.717 57.971 56.287 -0.055 0.000 0.930 177 K CB -0.993 31.610 32.500 0.172 0.000 0.716 177 K HN 0.509 nan 8.250 nan 0.000 0.444 178 Y N 1.987 122.335 120.300 0.080 0.000 2.109 178 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 178 Y C 2.412 178.290 175.900 -0.037 0.000 1.131 178 Y CA 2.128 60.282 58.100 0.090 0.000 1.121 178 Y CB -0.220 38.364 38.460 0.208 0.000 0.987 178 Y HN 0.162 nan 8.280 nan 0.000 0.495 179 S N 0.325 116.011 115.700 -0.023 0.000 2.584 179 S HA -0.137 4.333 4.470 -0.000 0.000 0.240 179 S C 1.158 175.623 174.600 -0.226 0.000 0.975 179 S CA 1.142 59.267 58.200 -0.125 0.000 0.949 179 S CB -1.330 61.832 63.200 -0.063 0.000 0.761 179 S HN 0.675 nan 8.310 nan 0.000 0.536 180 I N -4.578 115.817 120.570 -0.292 0.000 4.310 180 I HA 0.570 4.740 4.170 -0.000 0.000 0.328 180 I C 0.969 176.944 176.117 -0.237 0.000 1.406 180 I CA -0.178 60.954 61.300 -0.281 0.000 1.174 180 I CB -0.023 37.745 38.000 -0.387 0.000 1.279 180 I HN 0.201 nan 8.210 nan 0.000 0.471 181 G N 1.956 110.598 108.800 -0.262 0.000 2.221 181 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 181 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 181 G C -0.155 174.631 174.900 -0.190 0.000 1.041 181 G CA 0.268 45.228 45.100 -0.233 0.000 0.807 181 G HN 0.651 nan 8.290 nan 0.000 0.502 182 Q N 0.081 119.767 119.800 -0.191 0.000 2.306 182 Q HA 0.466 4.806 4.340 -0.000 0.000 0.265 182 Q C -2.210 173.687 176.000 -0.172 0.000 1.022 182 Q CA -2.034 53.678 55.803 -0.152 0.000 0.853 182 Q CB 2.572 31.234 28.738 -0.127 0.000 1.327 182 Q HN 0.261 nan 8.270 nan 0.000 0.449 183 P HA 0.018 nan 4.420 nan 0.000 0.269 183 P C -0.835 176.395 177.300 -0.117 0.000 1.215 183 P CA 0.029 62.999 63.100 -0.217 0.000 0.780 183 P CB 0.455 32.071 31.700 -0.140 0.000 0.898 184 F N 0.499 120.348 119.950 -0.168 0.000 2.444 184 F HA 0.170 4.697 4.527 -0.000 0.000 0.331 184 F C 0.896 176.527 175.800 -0.281 0.000 1.167 184 F CA -0.674 57.166 58.000 -0.266 0.000 1.262 184 F CB 0.000 38.781 39.000 -0.366 0.000 1.196 184 F HN -0.011 nan 8.300 nan 0.000 0.583 185 V N 2.716 122.584 119.914 -0.078 0.000 2.495 185 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 185 V C -0.589 175.406 176.094 -0.166 0.000 1.031 185 V CA -1.099 61.133 62.300 -0.113 0.000 0.871 185 V CB 1.233 32.997 31.823 -0.098 0.000 0.988 185 V HN 0.453 nan 8.190 nan 0.000 0.432 186 Y N 4.563 124.861 120.300 -0.003 0.000 2.314 186 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 186 Y C -1.714 174.174 175.900 -0.020 0.000 1.266 186 Y CA -1.559 56.536 58.100 -0.009 0.000 1.391 186 Y CB 0.366 38.827 38.460 0.002 0.000 1.306 186 Y HN 0.462 nan 8.280 nan 0.000 0.558 187 P HA 0.207 nan 4.420 nan 0.000 0.272 187 P C -0.895 176.457 177.300 0.085 0.000 1.240 187 P CA -0.233 62.919 63.100 0.087 0.000 0.791 187 P CB 0.619 32.365 31.700 0.076 0.000 0.978 188 R N 1.891 122.426 120.500 0.057 0.000 2.483 188 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 188 R C 0.236 176.561 176.300 0.042 0.000 0.987 188 R CA -0.554 55.576 56.100 0.050 0.000 0.881 188 R CB 1.187 31.520 30.300 0.055 0.000 1.177 188 R HN 0.379 nan 8.270 nan 0.000 0.451 189 N N 1.551 120.267 118.700 0.028 0.000 2.272 189 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 189 N C 1.095 176.624 175.510 0.031 0.000 1.014 189 N CA 1.541 54.603 53.050 0.021 0.000 0.870 189 N CB 0.116 38.602 38.487 -0.002 0.000 0.975 189 N HN 0.630 nan 8.380 nan 0.000 0.433 190 D N 0.143 120.564 120.400 0.035 0.000 2.269 190 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 190 D C 0.470 176.804 176.300 0.057 0.000 0.963 190 D CA 0.330 54.354 54.000 0.041 0.000 0.864 190 D CB -0.128 40.694 40.800 0.036 0.000 0.936 190 D HN 0.234 nan 8.370 nan 0.000 0.505 191 L N 1.440 122.703 121.223 0.066 0.000 2.421 191 L HA 0.185 4.525 4.340 -0.000 0.000 0.263 191 L C 1.159 178.092 176.870 0.104 0.000 1.122 191 L CA -0.827 54.064 54.840 0.085 0.000 0.804 191 L CB 1.374 43.485 42.059 0.086 0.000 1.150 191 L HN -0.012 nan 8.230 nan 0.000 0.457 192 S N -0.239 115.538 115.700 0.128 0.000 2.641 192 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 192 S C 0.805 175.537 174.600 0.220 0.000 1.257 192 S CA -0.325 57.980 58.200 0.175 0.000 0.983 192 S CB 0.392 63.698 63.200 0.177 0.000 0.990 192 S HN 0.550 nan 8.310 nan 0.000 0.572 193 Y N 0.876 121.261 120.300 0.141 0.000 2.145 193 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 193 Y C 2.605 178.603 175.900 0.162 0.000 1.145 193 Y CA 2.047 60.240 58.100 0.155 0.000 1.148 193 Y CB -0.989 37.593 38.460 0.203 0.000 0.981 193 Y HN 0.792 nan 8.280 nan 0.000 0.507 194 A N -0.431 122.571 122.820 0.304 0.000 1.872 194 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 194 A C 2.464 180.166 177.584 0.196 0.000 1.187 194 A CA 1.388 53.563 52.037 0.230 0.000 0.614 194 A CB -1.617 17.512 19.000 0.215 0.000 0.826 194 A HN 0.533 nan 8.150 nan 0.000 0.442 195 G N 0.100 109.004 108.800 0.173 0.000 2.442 195 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 195 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 195 G C 1.492 176.474 174.900 0.137 0.000 1.141 195 G CA 1.468 46.661 45.100 0.156 0.000 0.763 195 G HN 0.591 nan 8.290 nan 0.000 0.554 196 N N -0.049 118.716 118.700 0.109 0.000 2.106 196 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 196 N C 1.818 177.339 175.510 0.018 0.000 1.029 196 N CA 0.985 54.070 53.050 0.059 0.000 0.848 196 N CB -0.424 38.087 38.487 0.040 0.000 1.007 196 N HN 0.219 nan 8.380 nan 0.000 0.423 197 F N 0.917 120.788 119.950 -0.131 0.000 2.216 197 F HA 0.006 4.533 4.527 0.000 0.000 0.300 197 F C 1.816 177.524 175.800 -0.152 0.000 1.085 197 F CA 1.015 58.903 58.000 -0.187 0.000 1.326 197 F CB -0.287 38.574 39.000 -0.233 0.000 1.027 197 F HN 0.083 nan 8.300 nan 0.000 0.497 198 L N -0.023 121.118 121.223 -0.136 0.000 2.056 198 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 198 L C 2.537 179.280 176.870 -0.211 0.000 1.078 198 L CA 1.597 56.366 54.840 -0.118 0.000 0.749 198 L CB -0.804 41.380 42.059 0.207 0.000 0.901 198 L HN 0.270 nan 8.230 nan 0.000 0.433 199 N N 0.247 118.875 118.700 -0.120 0.000 2.142 199 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 199 N C 1.944 177.244 175.510 -0.349 0.000 1.023 199 N CA 1.272 54.169 53.050 -0.255 0.000 0.852 199 N CB 0.052 38.539 38.487 0.000 0.000 0.998 199 N HN 0.298 nan 8.380 nan 0.000 0.424 200 M N -0.137 119.285 119.600 -0.296 0.000 2.296 200 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 200 M C 2.051 178.104 176.300 -0.412 0.000 1.064 200 M CA 0.903 56.030 55.300 -0.289 0.000 1.109 200 M CB -0.035 32.432 32.600 -0.221 0.000 1.396 200 M HN 0.189 nan 8.290 nan 0.000 0.430 201 M N -1.209 117.982 119.600 -0.681 0.000 2.193 201 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 201 M C 1.566 177.400 176.300 -0.776 0.000 1.071 201 M CA 1.893 56.638 55.300 -0.925 0.000 1.140 201 M CB -0.436 31.222 32.600 -1.570 0.000 1.369 201 M HN 0.248 nan 8.290 nan 0.000 0.423 202 F N -0.703 118.996 119.950 -0.417 0.000 2.592 202 F HA 0.086 4.613 4.527 0.000 0.000 0.280 202 F C 1.662 177.228 175.800 -0.390 0.000 1.083 202 F CA -0.400 57.391 58.000 -0.348 0.000 1.365 202 F CB -0.215 38.587 39.000 -0.330 0.000 1.100 202 F HN -0.023 nan 8.300 nan 0.000 0.633 203 S N 0.971 116.376 115.700 -0.491 0.000 2.566 203 S HA 0.298 4.768 4.470 -0.000 0.000 0.280 203 S C 0.041 174.593 174.600 -0.080 0.000 1.343 203 S CA 0.051 58.098 58.200 -0.255 0.000 1.036 203 S CB 0.720 63.779 63.200 -0.236 0.000 0.866 203 S HN 0.314 nan 8.310 nan 0.000 0.526 204 T N -1.705 112.845 114.554 -0.007 0.000 2.888 204 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 204 T C -2.632 172.075 174.700 0.011 0.000 1.063 204 T CA -1.717 60.381 62.100 -0.004 0.000 1.010 204 T CB 1.027 69.899 68.868 0.007 0.000 1.214 204 T HN 0.347 nan 8.240 nan 0.000 0.533 205 P HA 0.273 nan 4.420 nan 0.000 0.241 205 P C 0.928 178.237 177.300 0.016 0.000 1.191 205 P CA 0.097 63.204 63.100 0.012 0.000 0.771 205 P CB -0.227 31.474 31.700 0.002 0.000 0.929 206 C N -0.264 119.045 119.300 0.015 0.000 2.485 206 C HA 0.085 4.545 4.460 -0.000 0.000 0.278 206 C C 1.160 176.166 174.990 0.025 0.000 1.356 206 C CA 0.183 59.211 59.018 0.016 0.000 1.747 206 C CB -1.205 26.541 27.740 0.010 0.000 2.001 206 C HN 0.347 nan 8.230 nan 0.000 0.501 207 E N 0.964 121.188 120.200 0.041 0.000 2.413 207 E HA 0.457 4.807 4.350 -0.000 0.000 0.277 207 E C -3.078 173.567 176.600 0.076 0.000 0.958 207 E CA -1.605 54.825 56.400 0.050 0.000 0.779 207 E CB 0.784 30.512 29.700 0.048 0.000 1.278 207 E HN -0.053 nan 8.360 nan 0.000 0.456 208 P HA 0.031 nan 4.420 nan 0.000 0.276 208 P C -1.432 175.941 177.300 0.121 0.000 1.235 208 P CA -0.051 63.099 63.100 0.083 0.000 0.772 208 P CB 0.261 31.988 31.700 0.044 0.000 0.871 209 Y N 2.051 122.361 120.300 0.017 0.000 2.313 209 Y HA 0.239 4.789 4.550 -0.000 0.000 0.332 209 Y C 0.162 176.071 175.900 0.015 0.000 1.071 209 Y CA -0.442 57.670 58.100 0.019 0.000 1.169 209 Y CB 1.208 39.689 38.460 0.036 0.000 1.192 209 Y HN 0.348 nan 8.280 nan 0.000 0.487 210 E N 4.572 124.413 120.200 -0.599 0.000 2.115 210 E HA 0.301 4.651 4.350 -0.000 0.000 0.282 210 E C -1.184 175.005 176.600 -0.685 0.000 0.987 210 E CA -0.523 55.597 56.400 -0.467 0.000 0.797 210 E CB 1.261 30.788 29.700 -0.289 0.000 1.086 210 E HN 0.449 nan 8.360 nan 0.000 0.397 211 V N 4.222 123.931 119.914 -0.342 0.000 2.356 211 V HA 0.055 4.175 4.120 -0.000 0.000 0.258 211 V C 0.377 176.411 176.094 -0.099 0.000 1.065 211 V CA -0.555 61.647 62.300 -0.163 0.000 0.935 211 V CB -0.052 31.798 31.823 0.046 0.000 1.061 211 V HN 0.656 nan 8.190 nan 0.000 0.484 212 N N 6.094 124.727 118.700 -0.112 0.000 2.440 212 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 212 N C -1.585 173.917 175.510 -0.014 0.000 1.239 212 N CA -1.172 51.838 53.050 -0.065 0.000 0.909 212 N CB 1.304 39.749 38.487 -0.069 0.000 1.066 212 N HN 0.293 nan 8.380 nan 0.000 0.474 213 P HA -0.171 nan 4.420 nan 0.000 0.218 213 P C 0.986 178.298 177.300 0.020 0.000 1.148 213 P CA 0.731 63.840 63.100 0.015 0.000 0.822 213 P CB 0.231 31.936 31.700 0.008 0.000 0.784 214 I N -1.255 119.319 120.570 0.007 0.000 2.252 214 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 214 I C 2.232 178.362 176.117 0.020 0.000 1.102 214 I CA 1.463 62.768 61.300 0.008 0.000 1.385 214 I CB -1.621 36.374 38.000 -0.009 0.000 1.064 214 I HN -0.008 nan 8.210 nan 0.000 0.414 215 L N -0.009 121.227 121.223 0.022 0.000 2.109 215 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 215 L C 2.491 179.405 176.870 0.073 0.000 1.086 215 L CA 1.046 55.912 54.840 0.043 0.000 0.760 215 L CB -0.676 41.408 42.059 0.041 0.000 0.910 215 L HN 0.287 nan 8.230 nan 0.000 0.437 216 E N 0.947 121.192 120.200 0.074 0.000 2.038 216 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 216 E C 2.434 179.092 176.600 0.097 0.000 1.000 216 E CA 1.472 57.931 56.400 0.098 0.000 0.803 216 E CB 0.010 29.762 29.700 0.087 0.000 0.750 216 E HN 0.271 nan 8.360 nan 0.000 0.448 217 R N -0.024 120.521 120.500 0.074 0.000 2.075 217 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 217 R C 2.279 178.619 176.300 0.066 0.000 1.126 217 R CA 1.127 57.268 56.100 0.070 0.000 0.963 217 R CB -0.314 30.016 30.300 0.050 0.000 0.858 217 R HN 0.229 nan 8.270 nan 0.000 0.435 218 A N 1.429 124.283 122.820 0.056 0.000 1.859 218 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 218 A C 2.135 179.755 177.584 0.060 0.000 1.198 218 A CA 1.938 54.005 52.037 0.050 0.000 0.629 218 A CB -0.696 18.328 19.000 0.040 0.000 0.830 218 A HN 0.461 nan 8.150 nan 0.000 0.446 219 M N 0.253 119.900 119.600 0.077 0.000 2.082 219 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 219 M C 1.573 177.916 176.300 0.072 0.000 1.069 219 M CA 2.664 58.016 55.300 0.088 0.000 1.102 219 M CB -0.775 31.911 32.600 0.144 0.000 1.336 219 M HN 0.475 nan 8.290 nan 0.000 0.404 220 D N -0.466 119.992 120.400 0.097 0.000 2.106 220 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 220 D C 2.051 178.402 176.300 0.086 0.000 0.997 220 D CA 1.795 55.862 54.000 0.112 0.000 0.834 220 D CB -0.171 40.713 40.800 0.140 0.000 0.956 220 D HN 0.468 nan 8.370 nan 0.000 0.448 221 R N -0.275 120.268 120.500 0.073 0.000 2.105 221 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 221 R C 2.640 178.969 176.300 0.050 0.000 1.135 221 R CA 1.131 57.266 56.100 0.058 0.000 0.967 221 R CB -0.345 29.980 30.300 0.041 0.000 0.861 221 R HN 0.353 nan 8.270 nan 0.000 0.442 222 I N 0.804 121.409 120.570 0.059 0.000 2.286 222 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 222 I C 2.127 178.337 176.117 0.156 0.000 1.115 222 I CA 1.274 62.646 61.300 0.120 0.000 1.392 222 I CB -0.205 37.849 38.000 0.090 0.000 1.065 222 I HN 0.180 nan 8.210 nan 0.000 0.418 223 L N 0.230 121.451 121.223 -0.004 0.000 2.027 223 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 223 L C 2.520 179.398 176.870 0.013 0.000 1.074 223 L CA 1.446 56.173 54.840 -0.189 0.000 0.745 223 L CB -0.523 41.184 42.059 -0.587 0.000 0.898 223 L HN 0.186 nan 8.230 nan 0.000 0.433 224 I N 0.053 120.718 120.570 0.158 0.000 2.208 224 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 224 I C 2.281 178.476 176.117 0.130 0.000 1.097 224 I CA 1.401 62.842 61.300 0.235 0.000 1.363 224 I CB -0.294 37.808 38.000 0.169 0.000 1.051 224 I HN 0.225 nan 8.210 nan 0.000 0.413 225 L N -0.427 120.811 121.223 0.024 0.000 2.465 225 L HA -0.145 4.195 4.340 -0.000 0.000 0.224 225 L C 1.332 178.028 176.870 -0.290 0.000 1.145 225 L CA 1.042 55.809 54.840 -0.121 0.000 0.834 225 L CB -0.598 41.331 42.059 -0.216 0.000 0.944 225 L HN 0.348 nan 8.230 nan 0.000 0.451 226 H N -1.958 117.119 119.070 0.011 0.000 2.674 226 H HA 0.298 4.854 4.556 -0.000 0.000 0.274 226 H C 1.855 177.159 175.328 -0.041 0.000 1.121 226 H CA 0.345 56.370 56.048 -0.038 0.000 1.132 226 H CB 0.562 30.271 29.762 -0.088 0.000 1.606 226 H HN 0.179 nan 8.280 nan 0.000 0.558 227 A N 0.301 123.181 122.820 0.100 0.000 1.851 227 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 227 A C 0.682 178.237 177.584 -0.047 0.000 1.195 227 A CA 1.934 54.007 52.037 0.059 0.000 0.622 227 A CB 0.038 19.058 19.000 0.033 0.000 0.831 227 A HN 0.401 nan 8.150 nan 0.000 0.444 228 D N -4.690 115.698 120.400 -0.020 0.000 2.602 228 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 228 D C -0.982 175.530 176.300 0.354 0.000 1.209 228 D CA -0.455 53.603 54.000 0.096 0.000 0.831 228 D CB 0.945 41.762 40.800 0.028 0.000 1.478 228 D HN 0.247 nan 8.370 nan 0.000 0.438 229 H N 2.420 121.604 119.070 0.191 0.000 3.083 229 H HA 0.156 4.712 4.556 0.000 0.000 0.217 229 H C -0.085 175.328 175.328 0.140 0.000 1.397 229 H CA -0.173 55.981 56.048 0.176 0.000 1.248 229 H CB 0.265 30.109 29.762 0.138 0.000 2.199 229 H HN 0.649 nan 8.280 nan 0.000 0.521 230 E N 0.456 120.757 120.200 0.168 0.000 3.964 230 E HA -0.227 4.123 4.350 -0.000 0.000 0.215 230 E C -0.470 176.103 176.600 -0.045 0.000 1.473 230 E CA 0.828 57.283 56.400 0.091 0.000 2.344 230 E CB -0.204 29.449 29.700 -0.079 0.000 2.114 230 E HN 0.505 nan 8.360 nan 0.000 0.475 231 Q N 1.528 121.283 119.800 -0.076 0.000 3.179 231 Q HA 0.110 4.450 4.340 -0.000 0.000 0.328 231 Q C 0.373 176.350 176.000 -0.037 0.000 1.336 231 Q CA 0.477 56.217 55.803 -0.106 0.000 0.939 231 Q CB -1.328 27.369 28.738 -0.068 0.000 1.658 231 Q HN 0.366 nan 8.270 nan 0.000 0.486 232 N N -1.703 117.005 118.700 0.014 0.000 2.332 232 N HA 0.283 5.023 4.740 -0.000 0.000 0.282 232 N C 0.974 176.535 175.510 0.085 0.000 1.288 232 N CA -0.007 53.088 53.050 0.075 0.000 0.949 232 N CB 0.534 39.121 38.487 0.166 0.000 1.108 232 N HN 0.033 nan 8.380 nan 0.000 0.542 233 A N 0.358 123.241 122.820 0.106 0.000 1.865 233 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 233 A C 2.467 180.116 177.584 0.108 0.000 1.191 233 A CA 2.480 54.574 52.037 0.095 0.000 0.623 233 A CB -1.455 17.597 19.000 0.087 0.000 0.826 233 A HN 0.809 nan 8.150 nan 0.000 0.444 234 S N -1.208 114.601 115.700 0.181 0.000 2.368 234 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 234 S C 1.822 176.527 174.600 0.175 0.000 1.030 234 S CA 1.897 60.218 58.200 0.202 0.000 0.999 234 S CB -1.280 62.192 63.200 0.453 0.000 0.844 234 S HN 0.460 nan 8.310 nan 0.000 0.459 235 T N 1.982 116.707 114.554 0.285 0.000 2.929 235 T HA 0.033 4.383 4.350 -0.000 0.000 0.271 235 T C 1.998 176.710 174.700 0.021 0.000 1.085 235 T CA 1.357 63.571 62.100 0.189 0.000 1.125 235 T CB -0.445 68.437 68.868 0.024 0.000 0.874 235 T HN 0.494 nan 8.240 nan 0.000 0.494 236 S N 0.720 116.430 115.700 0.016 0.000 2.362 236 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 236 S C 2.412 177.004 174.600 -0.015 0.000 1.032 236 S CA 1.040 59.231 58.200 -0.015 0.000 0.973 236 S CB -0.464 62.740 63.200 0.008 0.000 0.849 236 S HN 0.485 nan 8.310 nan 0.000 0.465 237 T N 2.397 116.946 114.554 -0.008 0.000 2.684 237 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 237 T C 1.923 176.590 174.700 -0.055 0.000 1.036 237 T CA 1.370 63.452 62.100 -0.029 0.000 1.148 237 T CB -0.503 68.338 68.868 -0.044 0.000 0.863 237 T HN 0.151 nan 8.240 nan 0.000 0.436 238 V N 1.273 121.130 119.914 -0.095 0.000 2.287 238 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 238 V C 2.644 178.767 176.094 0.048 0.000 1.053 238 V CA 1.744 63.995 62.300 -0.082 0.000 1.027 238 V CB -0.542 31.206 31.823 -0.126 0.000 0.646 238 V HN 0.389 nan 8.190 nan 0.000 0.447 239 R N -0.550 119.974 120.500 0.040 0.000 2.066 239 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 239 R C 2.467 178.759 176.300 -0.012 0.000 1.131 239 R CA 1.926 58.044 56.100 0.029 0.000 0.955 239 R CB -0.739 29.553 30.300 -0.013 0.000 0.851 239 R HN 0.492 nan 8.270 nan 0.000 0.432 240 T N 0.937 115.473 114.554 -0.029 0.000 2.684 240 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 240 T C 1.917 176.611 174.700 -0.011 0.000 1.036 240 T CA 1.549 63.628 62.100 -0.036 0.000 1.148 240 T CB -0.275 68.576 68.868 -0.028 0.000 0.863 240 T HN 0.384 nan 8.240 nan 0.000 0.436 241 A N 1.210 124.032 122.820 0.004 0.000 1.933 241 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 241 A C 2.601 180.218 177.584 0.055 0.000 1.175 241 A CA 1.835 53.882 52.037 0.018 0.000 0.628 241 A CB -1.260 17.740 19.000 -0.001 0.000 0.814 241 A HN 0.520 nan 8.150 nan 0.000 0.444 242 G N -0.048 108.808 108.800 0.094 0.000 2.402 242 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 242 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 242 G C 1.831 176.744 174.900 0.022 0.000 1.162 242 G CA 1.477 46.690 45.100 0.188 0.000 0.777 242 G HN 0.906 nan 8.290 nan 0.000 0.539 243 S N 0.834 116.497 115.700 -0.063 0.000 2.537 243 S HA -0.019 4.451 4.470 -0.000 0.000 0.240 243 S C 1.620 176.189 174.600 -0.051 0.000 0.981 243 S CA 1.269 59.398 58.200 -0.119 0.000 0.948 243 S CB -0.289 62.843 63.200 -0.112 0.000 0.759 243 S HN 0.447 nan 8.310 nan 0.000 0.531 244 S N -0.519 115.181 115.700 -0.001 0.000 2.526 244 S HA 0.626 5.096 4.470 -0.000 0.000 0.245 244 S C 1.324 175.957 174.600 0.056 0.000 1.103 244 S CA -0.144 58.068 58.200 0.020 0.000 1.095 244 S CB -0.195 63.015 63.200 0.016 0.000 0.826 244 S HN 1.112 nan 8.310 nan 0.000 0.468 245 G N 1.263 110.117 108.800 0.090 0.000 2.302 245 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 245 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 245 G C 0.557 175.561 174.900 0.174 0.000 0.995 245 G CA -0.002 45.184 45.100 0.143 0.000 0.622 245 G HN 1.592 nan 8.290 nan 0.000 0.538 246 A N 0.521 123.427 122.820 0.143 0.000 2.608 246 A HA 0.385 4.705 4.320 -0.000 0.000 0.239 246 A C 0.789 178.464 177.584 0.152 0.000 1.018 246 A CA 1.061 53.170 52.037 0.120 0.000 0.766 246 A CB -0.264 18.785 19.000 0.081 0.000 0.928 246 A HN 1.898 nan 8.150 nan 0.000 0.512 247 N N 3.361 122.107 118.700 0.077 0.000 2.479 247 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 247 N C -1.451 173.920 175.510 -0.232 0.000 1.232 247 N CA -0.828 52.220 53.050 -0.005 0.000 0.920 247 N CB 0.285 38.788 38.487 0.026 0.000 1.105 247 N HN 0.341 nan 8.380 nan 0.000 0.444 248 P HA -0.248 nan 4.420 nan 0.000 0.218 248 P C 0.689 177.577 177.300 -0.687 0.000 1.152 248 P CA 1.657 64.086 63.100 -1.117 0.000 0.857 248 P CB -0.133 30.670 31.700 -1.494 0.000 0.787 249 F N -0.034 119.788 119.950 -0.214 0.000 2.325 249 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 249 F C 2.673 178.410 175.800 -0.104 0.000 1.090 249 F CA 0.600 58.534 58.000 -0.111 0.000 1.392 249 F CB -0.809 38.183 39.000 -0.013 0.000 1.053 249 F HN -0.045 nan 8.300 nan 0.000 0.521 250 A N -0.752 122.084 122.820 0.027 0.000 1.903 250 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 250 A C 2.144 179.675 177.584 -0.087 0.000 1.185 250 A CA 1.148 53.181 52.037 -0.007 0.000 0.628 250 A CB -1.303 17.704 19.000 0.011 0.000 0.830 250 A HN 0.432 nan 8.150 nan 0.000 0.446 251 C N -0.654 118.553 119.300 -0.155 0.000 2.413 251 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 251 C C 2.468 177.279 174.990 -0.298 0.000 1.236 251 C CA 1.053 59.952 59.018 -0.198 0.000 1.735 251 C CB -1.320 26.281 27.740 -0.232 0.000 2.031 251 C HN 0.581 nan 8.230 nan 0.000 0.474 252 I N 1.754 122.156 120.570 -0.280 0.000 2.286 252 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 252 I C 2.602 178.517 176.117 -0.337 0.000 1.115 252 I CA 1.597 62.712 61.300 -0.309 0.000 1.392 252 I CB -0.760 37.223 38.000 -0.027 0.000 1.065 252 I HN 0.266 nan 8.210 nan 0.000 0.418 253 A N 0.088 122.807 122.820 -0.168 0.000 1.902 253 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 253 A C 2.482 179.977 177.584 -0.147 0.000 1.181 253 A CA 1.812 53.782 52.037 -0.112 0.000 0.623 253 A CB -0.981 17.997 19.000 -0.037 0.000 0.818 253 A HN 0.394 nan 8.150 nan 0.000 0.443 254 A N -0.715 121.998 122.820 -0.178 0.000 2.014 254 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 254 A C 2.292 179.722 177.584 -0.256 0.000 1.163 254 A CA 1.560 53.509 52.037 -0.146 0.000 0.652 254 A CB -1.059 17.875 19.000 -0.111 0.000 0.808 254 A HN 0.644 nan 8.150 nan 0.000 0.449 255 G N 0.358 108.818 108.800 -0.567 0.000 2.402 255 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 255 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 255 G C 1.503 175.984 174.900 -0.697 0.000 1.162 255 G CA 1.081 45.572 45.100 -1.013 0.000 0.777 255 G HN 0.465 nan 8.290 nan 0.000 0.539 256 I N 1.468 121.711 120.570 -0.545 0.000 2.142 256 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 256 I C 3.330 179.534 176.117 0.146 0.000 1.078 256 I CA 1.116 62.431 61.300 0.025 0.000 1.343 256 I CB -0.386 37.632 38.000 0.030 0.000 1.046 256 I HN 0.235 nan 8.210 nan 0.000 0.405 257 A N 0.013 122.902 122.820 0.115 0.000 1.883 257 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 257 A C 2.515 180.282 177.584 0.305 0.000 1.186 257 A CA 2.335 54.563 52.037 0.319 0.000 0.624 257 A CB -0.931 18.193 19.000 0.206 0.000 0.822 257 A HN 0.414 nan 8.150 nan 0.000 0.444 258 S N -0.991 114.791 115.700 0.137 0.000 2.400 258 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 258 S C 1.888 176.595 174.600 0.180 0.000 1.025 258 S CA 1.559 59.826 58.200 0.113 0.000 0.993 258 S CB -0.440 62.786 63.200 0.043 0.000 0.808 258 S HN 0.435 nan 8.310 nan 0.000 0.478 259 L N 1.550 122.936 121.223 0.272 0.000 2.056 259 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 259 L C 1.951 179.010 176.870 0.315 0.000 1.078 259 L CA 1.615 56.654 54.840 0.330 0.000 0.749 259 L CB -0.571 41.764 42.059 0.459 0.000 0.901 259 L HN 0.803 nan 8.230 nan 0.000 0.433 260 W N -0.833 120.505 121.300 0.064 0.000 3.330 260 W HA 0.436 5.096 4.660 -0.000 0.000 0.348 260 W C 1.385 177.789 176.519 -0.192 0.000 1.205 260 W CA -0.302 57.034 57.345 -0.015 0.000 1.841 260 W CB -1.838 27.635 29.460 0.021 0.000 1.084 260 W HN 0.149 nan 8.180 nan 0.000 0.665 261 G N 3.072 111.743 108.800 -0.214 0.000 2.513 261 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 261 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 261 G C -0.669 173.836 174.900 -0.658 0.000 1.160 261 G CA 1.368 46.152 45.100 -0.528 0.000 0.767 261 G HN 0.196 nan 8.290 nan 0.000 0.571 262 P HA 0.063 nan 4.420 nan 0.000 0.228 262 P C 1.764 178.860 177.300 -0.339 0.000 1.151 262 P CA 1.363 64.314 63.100 -0.248 0.000 0.770 262 P CB 0.053 31.695 31.700 -0.097 0.000 0.786 263 A N 0.805 123.353 122.820 -0.453 0.000 1.838 263 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 263 A C 2.094 179.380 177.584 -0.496 0.000 1.273 263 A CA 1.738 53.538 52.037 -0.395 0.000 0.602 263 A CB -1.869 17.006 19.000 -0.208 0.000 0.934 263 A HN 0.306 nan 8.150 nan 0.000 0.461 264 H N -1.226 117.476 119.070 -0.613 0.000 2.423 264 H HA 0.152 4.708 4.556 -0.000 0.000 0.297 264 H C 1.649 176.771 175.328 -0.344 0.000 1.075 264 H CA 1.003 56.732 56.048 -0.532 0.000 1.342 264 H CB -1.145 28.146 29.762 -0.785 0.000 1.395 264 H HN 0.360 nan 8.280 nan 0.000 0.530 265 G N -0.147 108.391 108.800 -0.438 0.000 3.028 265 G HA2 0.018 3.978 3.960 -0.000 0.000 0.205 265 G HA3 0.018 3.978 3.960 -0.000 0.000 0.205 265 G C 1.405 176.230 174.900 -0.126 0.000 1.182 265 G CA 0.383 45.382 45.100 -0.168 0.000 0.860 265 G HN 0.669 nan 8.290 nan 0.000 0.507 266 G N -0.661 108.050 108.800 -0.149 0.000 2.556 266 G HA2 0.532 4.492 3.960 -0.000 0.000 0.209 266 G HA3 0.532 4.492 3.960 -0.000 0.000 0.209 266 G C 0.382 175.268 174.900 -0.023 0.000 1.159 266 G CA 0.887 45.934 45.100 -0.088 0.000 0.828 266 G HN 1.272 nan 8.290 nan 0.000 0.553 267 A N -0.653 122.140 122.820 -0.045 0.000 2.586 267 A HA 0.305 4.625 4.320 -0.000 0.000 0.303 267 A C 0.654 178.225 177.584 -0.022 0.000 0.915 267 A CA 0.258 52.288 52.037 -0.013 0.000 0.626 267 A CB -0.543 18.469 19.000 0.020 0.000 1.331 267 A HN 0.303 nan 8.150 nan 0.000 0.424 268 N N 0.778 119.473 118.700 -0.008 0.000 2.364 268 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 268 N C 0.432 175.944 175.510 0.003 0.000 1.022 268 N CA 1.690 54.738 53.050 -0.003 0.000 0.883 268 N CB -0.011 38.478 38.487 0.005 0.000 0.965 268 N HN 0.940 nan 8.380 nan 0.000 0.438 269 E N -1.472 118.733 120.200 0.009 0.000 4.120 269 E HA 0.558 4.908 4.350 -0.000 0.000 0.202 269 E C 0.173 176.798 176.600 0.042 0.000 1.067 269 E CA -0.404 56.009 56.400 0.021 0.000 1.424 269 E CB 0.554 30.269 29.700 0.026 0.000 1.164 269 E HN 0.171 nan 8.360 nan 0.000 0.439 270 A N 1.366 124.205 122.820 0.032 0.000 1.843 270 A HA 0.271 4.591 4.320 -0.000 0.000 0.213 270 A C 2.105 179.806 177.584 0.195 0.000 1.202 270 A CA 1.300 53.403 52.037 0.111 0.000 0.607 270 A CB -0.215 18.829 19.000 0.072 0.000 0.847 270 A HN 0.443 nan 8.150 nan 0.000 0.445 271 A N -1.694 121.152 122.820 0.043 0.000 2.500 271 A HA 0.546 4.866 4.320 -0.000 0.000 0.267 271 A C 0.881 178.500 177.584 0.058 0.000 1.290 271 A CA -0.019 52.084 52.037 0.111 0.000 0.928 271 A CB -0.083 18.820 19.000 -0.160 0.000 1.066 271 A HN 0.315 nan 8.150 nan 0.000 0.516 272 L N -1.527 119.721 121.223 0.041 0.000 2.840 272 L HA 0.297 4.637 4.340 -0.000 0.000 0.249 272 L C 1.811 178.701 176.870 0.033 0.000 1.119 272 L CA 0.645 55.501 54.840 0.026 0.000 0.930 272 L CB -0.225 41.840 42.059 0.009 0.000 1.295 272 L HN 0.332 nan 8.230 nan 0.000 0.534 273 K N 0.639 121.068 120.400 0.048 0.000 1.991 273 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 273 K C 1.921 178.544 176.600 0.038 0.000 1.049 273 K CA 1.695 58.008 56.287 0.044 0.000 0.932 273 K CB -0.006 32.527 32.500 0.055 0.000 0.717 273 K HN 0.115 nan 8.250 nan 0.000 0.441 274 M N 1.081 120.711 119.600 0.049 0.000 2.476 274 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 274 M C 1.770 178.074 176.300 0.005 0.000 1.079 274 M CA 1.012 56.336 55.300 0.038 0.000 1.104 274 M CB -0.465 32.172 32.600 0.061 0.000 1.409 274 M HN 0.218 nan 8.290 nan 0.000 0.467 275 L N -0.186 121.040 121.223 0.005 0.000 2.622 275 L HA -0.095 4.245 4.340 -0.000 0.000 0.233 275 L C 2.293 179.142 176.870 -0.034 0.000 1.156 275 L CA 0.636 55.460 54.840 -0.026 0.000 0.866 275 L CB -0.573 41.481 42.059 -0.008 0.000 0.980 275 L HN 0.350 nan 8.230 nan 0.000 0.448 276 E N 0.986 121.178 120.200 -0.014 0.000 2.413 276 E HA -0.106 4.244 4.350 -0.000 0.000 0.203 276 E C 1.174 177.771 176.600 -0.005 0.000 0.957 276 E CA 0.241 56.636 56.400 -0.008 0.000 0.950 276 E CB 0.535 30.239 29.700 0.007 0.000 0.957 276 E HN 0.475 nan 8.360 nan 0.000 0.497 277 E N 0.893 121.092 120.200 -0.001 0.000 2.320 277 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 277 E C 1.152 177.756 176.600 0.008 0.000 1.100 277 E CA -0.203 56.208 56.400 0.018 0.000 1.009 277 E CB 0.071 29.794 29.700 0.039 0.000 1.145 277 E HN 0.183 nan 8.360 nan 0.000 0.454 278 I N 0.830 121.367 120.570 -0.055 0.000 3.883 278 I HA -0.027 4.143 4.170 -0.000 0.000 0.326 278 I C 1.254 177.358 176.117 -0.022 0.000 1.283 278 I CA 0.626 61.838 61.300 -0.147 0.000 1.161 278 I CB -0.023 37.771 38.000 -0.344 0.000 1.012 278 I HN 0.120 nan 8.210 nan 0.000 0.421 279 S N -1.415 114.297 115.700 0.020 0.000 2.505 279 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 279 S C 1.691 176.334 174.600 0.072 0.000 1.018 279 S CA 0.411 58.639 58.200 0.047 0.000 0.911 279 S CB 0.044 63.259 63.200 0.026 0.000 0.818 279 S HN 0.427 nan 8.310 nan 0.000 0.497 280 S N 1.594 117.342 115.700 0.080 0.000 2.499 280 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 280 S C 1.174 175.846 174.600 0.120 0.000 1.050 280 S CA 0.444 58.695 58.200 0.085 0.000 0.928 280 S CB -0.304 62.935 63.200 0.064 0.000 0.803 280 S HN 0.942 nan 8.310 nan 0.000 0.506 281 V N 0.313 120.321 119.914 0.155 0.000 2.940 281 V HA 0.511 4.631 4.120 -0.000 0.000 0.366 281 V C 0.749 177.034 176.094 0.318 0.000 1.353 281 V CA -0.312 62.108 62.300 0.201 0.000 1.232 281 V CB -0.538 31.390 31.823 0.175 0.000 1.278 281 V HN 0.430 nan 8.190 nan 0.000 0.546 282 K N -1.453 119.151 120.400 0.341 0.000 2.569 282 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 282 K C 1.519 178.233 176.600 0.190 0.000 1.026 282 K CA 0.840 57.433 56.287 0.510 0.000 1.093 282 K CB -0.770 31.979 32.500 0.415 0.000 0.849 282 K HN 0.551 nan 8.250 nan 0.000 0.509 283 H N 0.479 119.592 119.070 0.073 0.000 2.457 283 H HA 0.059 4.615 4.556 -0.000 0.000 0.294 283 H C -0.190 175.083 175.328 -0.091 0.000 1.064 283 H CA 0.749 56.797 56.048 0.000 0.000 1.330 283 H CB 0.396 30.169 29.762 0.018 0.000 1.395 283 H HN 0.282 nan 8.280 nan 0.000 0.541 284 I N 2.170 122.721 120.570 -0.032 0.000 2.355 284 I HA 0.208 4.377 4.170 -0.000 0.000 0.288 284 I C -2.252 173.409 176.117 -0.760 0.000 0.999 284 I CA -2.501 58.688 61.300 -0.185 0.000 1.163 284 I CB 1.712 39.706 38.000 -0.011 0.000 1.316 284 I HN -0.151 nan 8.210 nan 0.000 0.454 285 P HA 0.032 nan 4.420 nan 0.000 0.279 285 P C 0.071 176.976 177.300 -0.658 0.000 1.451 285 P CA 0.806 63.403 63.100 -0.839 0.000 0.783 285 P CB 0.359 31.881 31.700 -0.296 0.000 1.490 286 E N -2.401 117.388 120.200 -0.684 0.000 2.932 286 E HA 0.072 4.422 4.350 -0.000 0.000 0.275 286 E C 0.610 177.262 176.600 0.086 0.000 1.151 286 E CA 0.021 56.360 56.400 -0.101 0.000 1.978 286 E CB -1.012 28.551 29.700 -0.227 0.000 2.499 286 E HN -0.104 nan 8.360 nan 0.000 1.028 287 F N 2.537 122.539 119.950 0.086 0.000 2.788 287 F HA 0.159 4.686 4.527 -0.000 0.000 0.300 287 F C 0.545 176.502 175.800 0.262 0.000 1.229 287 F CA 0.346 58.432 58.000 0.145 0.000 1.446 287 F CB -0.296 38.737 39.000 0.056 0.000 1.118 287 F HN -0.009 nan 8.300 nan 0.000 0.579 288 F N -0.905 119.137 119.950 0.153 0.000 2.399 288 F HA 0.644 5.171 4.527 -0.000 0.000 0.328 288 F C 0.870 176.724 175.800 0.089 0.000 1.084 288 F CA -2.800 55.271 58.000 0.118 0.000 1.053 288 F CB -0.092 38.965 39.000 0.096 0.000 1.209 288 F HN 0.025 nan 8.300 nan 0.000 0.502 289 R N 0.780 121.335 120.500 0.093 0.000 3.878 289 R HA -0.290 4.050 4.340 -0.000 0.000 0.446 289 R C 0.866 177.211 176.300 0.074 0.000 0.241 289 R CA 1.257 57.334 56.100 -0.039 0.000 1.411 289 R CB -0.736 29.371 30.300 -0.322 0.000 1.019 289 R HN 0.965 nan 8.270 nan 0.000 0.555 290 R N 0.925 121.454 120.500 0.048 0.000 4.219 290 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 290 R C 0.407 176.778 176.300 0.117 0.000 2.173 290 R CA 1.017 57.184 56.100 0.112 0.000 1.776 290 R CB -0.484 29.886 30.300 0.117 0.000 1.150 290 R HN 0.456 nan 8.270 nan 0.000 0.637 291 A N -0.383 122.506 122.820 0.115 0.000 2.334 291 A HA 0.089 4.409 4.320 -0.000 0.000 0.184 291 A C 1.438 179.165 177.584 0.239 0.000 1.594 291 A CA -0.265 51.780 52.037 0.014 0.000 1.162 291 A CB 0.401 19.223 19.000 -0.297 0.000 1.426 291 A HN 0.338 nan 8.150 nan 0.000 0.494 292 K N -0.134 120.420 120.400 0.257 0.000 2.412 292 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 292 K C 0.980 177.661 176.600 0.136 0.000 1.102 292 K CA 0.597 57.027 56.287 0.239 0.000 1.027 292 K CB 0.238 32.892 32.500 0.258 0.000 0.931 292 K HN 0.310 nan 8.250 nan 0.000 0.557 293 D N 2.660 123.141 120.400 0.134 0.000 2.108 293 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 293 D C -0.028 176.328 176.300 0.092 0.000 0.995 293 D CA 1.257 55.326 54.000 0.115 0.000 0.834 293 D CB 0.018 40.901 40.800 0.137 0.000 0.967 293 D HN 0.273 nan 8.370 nan 0.000 0.446 294 K N 1.399 121.853 120.400 0.090 0.000 1.948 294 K HA -0.059 4.261 4.320 -0.000 0.000 0.231 294 K C 0.352 176.896 176.600 -0.093 0.000 1.136 294 K CA 0.089 56.377 56.287 0.002 0.000 1.185 294 K CB -0.186 32.317 32.500 0.006 0.000 1.090 294 K HN 0.048 nan 8.250 nan 0.000 0.302 295 N N 1.716 120.367 118.700 -0.082 0.000 2.368 295 N HA -0.109 4.631 4.740 -0.000 0.000 0.176 295 N C -0.478 174.948 175.510 -0.140 0.000 1.021 295 N CA 0.516 53.506 53.050 -0.100 0.000 0.888 295 N CB 0.475 38.934 38.487 -0.048 0.000 0.995 295 N HN 0.581 nan 8.380 nan 0.000 0.437 296 D N 0.646 120.918 120.400 -0.213 0.000 2.432 296 D HA 0.172 4.812 4.640 -0.000 0.000 0.265 296 D C -0.882 174.927 176.300 -0.818 0.000 1.160 296 D CA -0.167 53.606 54.000 -0.378 0.000 0.911 296 D CB 0.653 41.286 40.800 -0.278 0.000 1.052 296 D HN 0.061 nan 8.370 nan 0.000 0.508 297 S N 1.715 117.094 115.700 -0.535 0.000 2.559 297 S HA 0.189 4.659 4.470 -0.000 0.000 0.282 297 S C -0.219 173.944 174.600 -0.729 0.000 1.336 297 S CA 0.230 58.145 58.200 -0.475 0.000 1.037 297 S CB 0.334 63.416 63.200 -0.197 0.000 0.853 297 S HN 0.303 nan 8.310 nan 0.000 0.523 298 F N 0.082 120.085 119.950 0.088 0.000 2.578 298 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 298 F C 0.735 176.616 175.800 0.134 0.000 1.094 298 F CA -1.231 56.822 58.000 0.089 0.000 0.923 298 F CB 1.728 40.784 39.000 0.093 0.000 1.230 298 F HN 0.520 nan 8.300 nan 0.000 0.450 299 R N 1.393 122.061 120.500 0.280 0.000 2.317 299 R HA 0.242 4.582 4.340 -0.000 0.000 0.208 299 R C 0.866 177.276 176.300 0.185 0.000 0.914 299 R CA 0.804 57.016 56.100 0.186 0.000 1.060 299 R CB -0.199 30.149 30.300 0.080 0.000 1.015 299 R HN 0.783 nan 8.270 nan 0.000 0.498 300 L N 0.095 121.447 121.223 0.214 0.000 2.217 300 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 300 L C 1.636 178.604 176.870 0.163 0.000 1.107 300 L CA 1.001 55.927 54.840 0.144 0.000 0.783 300 L CB 0.006 42.090 42.059 0.042 0.000 0.919 300 L HN 0.345 nan 8.230 nan 0.000 0.442 301 M N -1.122 118.625 119.600 0.245 0.000 2.619 301 M HA 0.098 4.578 4.480 -0.000 0.000 0.251 301 M C 1.274 177.608 176.300 0.057 0.000 1.106 301 M CA 0.972 56.429 55.300 0.262 0.000 1.086 301 M CB 0.024 32.917 32.600 0.489 0.000 1.465 301 M HN 0.438 nan 8.290 nan 0.000 0.506 302 G N 0.742 109.539 108.800 -0.005 0.000 2.144 302 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 302 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 302 G C -0.364 174.275 174.900 -0.435 0.000 0.988 302 G CA -0.656 44.344 45.100 -0.167 0.000 0.659 302 G HN 0.352 nan 8.290 nan 0.000 0.522 303 F N 1.015 121.035 119.950 0.116 0.000 2.444 303 F HA 0.651 5.178 4.527 -0.000 0.000 0.342 303 F C 1.045 176.769 175.800 -0.127 0.000 1.121 303 F CA -0.038 57.963 58.000 0.002 0.000 0.997 303 F CB 1.654 40.703 39.000 0.081 0.000 1.130 303 F HN 0.932 nan 8.300 nan 0.000 0.454 304 G N 2.020 110.659 108.800 -0.269 0.000 2.877 304 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.279 304 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.279 304 G C -1.457 173.304 174.900 -0.233 0.000 1.431 304 G CA -0.370 44.319 45.100 -0.686 0.000 0.883 304 G HN 1.204 nan 8.290 nan 0.000 0.547 305 H N -1.216 117.731 119.070 -0.205 0.000 3.143 305 H HA 0.415 4.971 4.556 -0.000 0.000 0.303 305 H C 1.234 176.624 175.328 0.104 0.000 1.109 305 H CA 0.423 56.517 56.048 0.077 0.000 1.494 305 H CB 0.570 30.499 29.762 0.277 0.000 2.132 305 H HN 0.874 nan 8.280 nan 0.000 0.433 306 R N 2.599 123.055 120.500 -0.074 0.000 2.139 306 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 306 R C 0.631 176.987 176.300 0.093 0.000 1.145 306 R CA 2.221 58.320 56.100 -0.002 0.000 0.976 306 R CB -0.996 29.248 30.300 -0.093 0.000 0.866 306 R HN 0.321 nan 8.270 nan 0.000 0.449 307 V N -0.267 119.813 119.914 0.277 0.000 2.323 307 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 307 V C 0.440 176.355 176.094 -0.298 0.000 1.041 307 V CA 1.138 63.387 62.300 -0.084 0.000 1.025 307 V CB -0.500 31.143 31.823 -0.300 0.000 0.656 307 V HN 0.227 nan 8.190 nan 0.000 0.451 308 Y N -0.338 120.083 120.300 0.203 0.000 2.361 308 Y HA 0.355 4.905 4.550 0.000 0.000 0.332 308 Y C 1.130 177.135 175.900 0.175 0.000 1.101 308 Y CA -0.738 57.404 58.100 0.070 0.000 1.137 308 Y CB 1.132 39.537 38.460 -0.093 0.000 1.207 308 Y HN -0.170 nan 8.280 nan 0.000 0.463 309 K N 1.122 121.667 120.400 0.241 0.000 2.005 309 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 309 K C 0.766 177.529 176.600 0.272 0.000 1.044 309 K CA 1.371 57.795 56.287 0.229 0.000 0.942 309 K CB 0.081 32.670 32.500 0.149 0.000 0.727 309 K HN 0.735 nan 8.250 nan 0.000 0.439 310 N N -0.846 117.958 118.700 0.173 0.000 2.414 310 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 310 N C -0.203 175.184 175.510 -0.205 0.000 1.062 310 N CA 0.403 53.527 53.050 0.124 0.000 0.890 310 N CB 0.700 39.294 38.487 0.178 0.000 1.070 310 N HN 0.208 nan 8.380 nan 0.000 0.454 311 Y N -1.198 118.694 120.300 -0.680 0.000 2.713 311 Y HA 0.498 5.048 4.550 0.000 0.000 0.335 311 Y C -2.061 173.455 175.900 -0.640 0.000 1.222 311 Y CA -1.886 55.610 58.100 -1.007 0.000 1.061 311 Y CB 0.452 38.627 38.460 -0.474 0.000 1.314 311 Y HN -0.319 nan 8.280 nan 0.000 0.453 312 D N 3.493 123.516 120.400 -0.628 0.000 2.392 312 D HA 0.419 5.059 4.640 -0.000 0.000 0.228 312 D C -1.798 174.142 176.300 -0.600 0.000 1.074 312 D CA -2.743 50.881 54.000 -0.627 0.000 0.838 312 D CB 1.786 42.570 40.800 -0.026 0.000 1.067 312 D HN 0.368 nan 8.370 nan 0.000 0.511 313 P HA -0.191 nan 4.420 nan 0.000 0.217 313 P C 0.935 178.096 177.300 -0.231 0.000 1.148 313 P CA 0.967 63.801 63.100 -0.443 0.000 0.828 313 P CB 0.403 31.806 31.700 -0.495 0.000 0.783 314 R N -0.108 120.240 120.500 -0.253 0.000 2.148 314 R HA 0.081 4.421 4.340 -0.000 0.000 0.223 314 R C 2.441 178.688 176.300 -0.089 0.000 1.088 314 R CA 1.086 57.096 56.100 -0.150 0.000 0.985 314 R CB -0.760 29.434 30.300 -0.176 0.000 0.880 314 R HN 0.151 nan 8.270 nan 0.000 0.451 315 A N 0.502 123.294 122.820 -0.045 0.000 2.119 315 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 315 A C 1.876 179.393 177.584 -0.111 0.000 1.153 315 A CA 1.231 53.296 52.037 0.047 0.000 0.692 315 A CB -0.419 18.729 19.000 0.246 0.000 0.799 315 A HN 0.202 nan 8.150 nan 0.000 0.458 316 T N -0.246 114.255 114.554 -0.088 0.000 2.674 316 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 316 T C 1.722 176.347 174.700 -0.125 0.000 1.039 316 T CA 1.796 63.831 62.100 -0.109 0.000 1.150 316 T CB -0.369 68.469 68.868 -0.050 0.000 0.864 316 T HN 0.176 nan 8.240 nan 0.000 0.427 317 V N 0.814 120.677 119.914 -0.085 0.000 3.306 317 V HA 0.076 4.196 4.120 -0.000 0.000 0.264 317 V C 2.168 178.224 176.094 -0.063 0.000 1.149 317 V CA 0.857 63.118 62.300 -0.065 0.000 1.143 317 V CB -0.572 31.229 31.823 -0.038 0.000 0.767 317 V HN 0.332 nan 8.190 nan 0.000 0.476 318 M N 0.013 119.567 119.600 -0.077 0.000 2.334 318 M HA 0.037 4.517 4.480 -0.000 0.000 0.266 318 M C 2.154 178.406 176.300 -0.081 0.000 1.082 318 M CA 1.557 56.841 55.300 -0.027 0.000 1.141 318 M CB -0.371 32.261 32.600 0.053 0.000 1.380 318 M HN 0.144 nan 8.290 nan 0.000 0.440 319 R N -0.035 120.260 120.500 -0.341 0.000 2.066 319 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 319 R C 1.849 178.058 176.300 -0.152 0.000 1.131 319 R CA 2.009 57.800 56.100 -0.515 0.000 0.955 319 R CB -0.232 29.563 30.300 -0.841 0.000 0.851 319 R HN 0.476 nan 8.270 nan 0.000 0.432 320 E N -0.618 119.511 120.200 -0.118 0.000 2.085 320 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 320 E C 1.902 178.527 176.600 0.041 0.000 0.994 320 E CA 1.943 58.325 56.400 -0.031 0.000 0.801 320 E CB -0.113 29.562 29.700 -0.042 0.000 0.743 320 E HN 0.389 nan 8.360 nan 0.000 0.453 321 T N 0.781 115.345 114.554 0.017 0.000 2.684 321 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 321 T C 2.061 176.793 174.700 0.052 0.000 1.036 321 T CA 1.212 63.333 62.100 0.035 0.000 1.148 321 T CB -0.645 68.238 68.868 0.026 0.000 0.863 321 T HN 0.338 nan 8.240 nan 0.000 0.436 322 C N 1.336 120.677 119.300 0.067 0.000 2.419 322 C HA -0.104 4.356 4.460 -0.000 0.000 0.283 322 C C 2.524 177.576 174.990 0.102 0.000 1.373 322 C CA 0.600 59.671 59.018 0.088 0.000 1.781 322 C CB -1.666 26.167 27.740 0.155 0.000 1.886 322 C HN 0.627 nan 8.230 nan 0.000 0.520 323 H N 0.237 119.319 119.070 0.020 0.000 2.363 323 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 323 H C 2.062 177.397 175.328 0.012 0.000 1.074 323 H CA 1.945 58.004 56.048 0.019 0.000 1.354 323 H CB -0.040 29.727 29.762 0.007 0.000 1.397 323 H HN 0.634 nan 8.280 nan 0.000 0.516 324 E N 0.075 120.236 120.200 -0.065 0.000 2.107 324 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 324 E C 2.502 179.048 176.600 -0.091 0.000 0.982 324 E CA 0.908 57.243 56.400 -0.108 0.000 0.809 324 E CB 0.188 29.877 29.700 -0.019 0.000 0.756 324 E HN 0.177 nan 8.360 nan 0.000 0.459 325 V N 1.251 121.138 119.914 -0.046 0.000 2.287 325 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 325 V C 2.103 178.166 176.094 -0.052 0.000 1.053 325 V CA 1.437 63.716 62.300 -0.035 0.000 1.027 325 V CB -0.360 31.457 31.823 -0.010 0.000 0.646 325 V HN 0.209 nan 8.190 nan 0.000 0.447 326 L N -0.307 120.879 121.223 -0.062 0.000 2.141 326 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 326 L C 2.216 179.031 176.870 -0.091 0.000 1.094 326 L CA 1.673 56.476 54.840 -0.061 0.000 0.763 326 L CB -0.910 41.126 42.059 -0.038 0.000 0.908 326 L HN 0.277 nan 8.230 nan 0.000 0.437 327 K N -0.825 119.483 120.400 -0.154 0.000 2.459 327 K HA -0.118 4.202 4.320 -0.000 0.000 0.193 327 K C 1.759 178.299 176.600 -0.101 0.000 1.030 327 K CA 0.347 56.539 56.287 -0.159 0.000 1.026 327 K CB 0.452 32.782 32.500 -0.282 0.000 0.809 327 K HN 0.134 nan 8.250 nan 0.000 0.504 328 E N 0.268 120.418 120.200 -0.083 0.000 2.132 328 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 328 E C 1.448 178.015 176.600 -0.055 0.000 0.951 328 E CA 0.592 56.955 56.400 -0.062 0.000 0.843 328 E CB 0.055 29.723 29.700 -0.054 0.000 0.807 328 E HN 0.204 nan 8.360 nan 0.000 0.467 329 L N 0.024 121.215 121.223 -0.054 0.000 2.376 329 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 329 L C 1.797 178.642 176.870 -0.042 0.000 1.133 329 L CA 0.349 55.159 54.840 -0.050 0.000 0.816 329 L CB -1.011 41.020 42.059 -0.047 0.000 0.933 329 L HN 0.371 nan 8.230 nan 0.000 0.449 330 G N 0.849 109.624 108.800 -0.042 0.000 2.699 330 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.347 330 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.347 330 G C 0.620 175.505 174.900 -0.024 0.000 1.225 330 G CA 0.887 45.967 45.100 -0.033 0.000 0.973 330 G HN 0.284 nan 8.290 nan 0.000 0.551 331 T N 1.372 115.913 114.554 -0.021 0.000 4.492 331 T HA 0.417 4.767 4.350 -0.000 0.000 0.222 331 T C 1.041 175.731 174.700 -0.016 0.000 0.836 331 T CA 1.536 63.627 62.100 -0.015 0.000 0.900 331 T CB -0.082 68.778 68.868 -0.014 0.000 1.399 331 T HN 0.643 nan 8.240 nan 0.000 0.877 332 K N 0.379 120.770 120.400 -0.016 0.000 2.582 332 K HA 0.113 4.432 4.320 -0.000 0.000 0.191 332 K C 0.400 176.994 176.600 -0.009 0.000 1.593 332 K CA -0.015 56.263 56.287 -0.015 0.000 1.040 332 K CB 0.551 33.036 32.500 -0.025 0.000 1.374 332 K HN 0.128 nan 8.250 nan 0.000 0.608 333 D N -0.161 120.234 120.400 -0.008 0.000 2.520 333 D HA 0.040 4.680 4.640 -0.000 0.000 0.223 333 D C 0.033 176.337 176.300 0.005 0.000 1.186 333 D CA 0.227 54.226 54.000 -0.002 0.000 0.821 333 D CB 0.747 41.541 40.800 -0.011 0.000 1.072 333 D HN 0.109 nan 8.370 nan 0.000 0.518 334 D N 1.123 121.526 120.400 0.005 0.000 2.218 334 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 334 D C 2.360 178.671 176.300 0.019 0.000 0.976 334 D CA 0.649 54.656 54.000 0.011 0.000 0.853 334 D CB 0.140 40.945 40.800 0.008 0.000 0.939 334 D HN 0.448 nan 8.370 nan 0.000 0.481 335 L N -1.217 120.017 121.223 0.019 0.000 2.156 335 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 335 L C 1.419 178.309 176.870 0.033 0.000 1.095 335 L CA 0.508 55.364 54.840 0.026 0.000 0.770 335 L CB -0.506 41.569 42.059 0.025 0.000 0.914 335 L HN -0.143 nan 8.230 nan 0.000 0.439 336 L N 1.737 122.976 121.223 0.027 0.000 2.672 336 L HA 0.106 4.446 4.340 -0.000 0.000 0.238 336 L C 1.392 178.281 176.870 0.033 0.000 1.392 336 L CA 0.602 55.459 54.840 0.028 0.000 1.238 336 L CB -0.968 41.102 42.059 0.017 0.000 1.548 336 L HN 0.372 nan 8.230 nan 0.000 0.423 337 E N -0.674 119.551 120.200 0.042 0.000 2.474 337 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 337 E C 1.641 178.278 176.600 0.061 0.000 1.039 337 E CA 0.633 57.062 56.400 0.049 0.000 0.881 337 E CB 0.440 30.165 29.700 0.042 0.000 0.970 337 E HN 0.528 nan 8.360 nan 0.000 0.486 338 V N -2.103 117.850 119.914 0.065 0.000 2.871 338 V HA 0.078 4.198 4.120 -0.000 0.000 0.256 338 V C 2.234 178.397 176.094 0.115 0.000 1.082 338 V CA 1.192 63.541 62.300 0.082 0.000 1.105 338 V CB -0.351 31.526 31.823 0.090 0.000 0.713 338 V HN 0.257 nan 8.190 nan 0.000 0.473 339 A N 0.689 123.564 122.820 0.091 0.000 1.908 339 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 339 A C 2.258 179.996 177.584 0.258 0.000 1.181 339 A CA 2.508 54.611 52.037 0.110 0.000 0.627 339 A CB -0.531 18.457 19.000 -0.020 0.000 0.818 339 A HN 0.564 nan 8.150 nan 0.000 0.445 340 M N -1.468 118.238 119.600 0.176 0.000 2.077 340 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 340 M C 2.240 178.623 176.300 0.139 0.000 1.070 340 M CA 1.941 57.343 55.300 0.169 0.000 1.125 340 M CB -0.351 32.319 32.600 0.118 0.000 1.339 340 M HN 0.508 nan 8.290 nan 0.000 0.409 341 E N 1.193 121.452 120.200 0.098 0.000 2.049 341 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 341 E C 1.763 178.383 176.600 0.033 0.000 1.007 341 E CA 1.704 58.130 56.400 0.043 0.000 0.809 341 E CB -0.537 29.172 29.700 0.016 0.000 0.749 341 E HN 0.462 nan 8.360 nan 0.000 0.450 342 L N 0.330 121.627 121.223 0.123 0.000 2.042 342 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 342 L C 2.760 179.702 176.870 0.121 0.000 1.076 342 L CA 1.884 56.826 54.840 0.169 0.000 0.749 342 L CB -0.527 41.812 42.059 0.467 0.000 0.893 342 L HN 0.327 nan 8.230 nan 0.000 0.432 343 E N 0.533 120.861 120.200 0.212 0.000 2.077 343 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 343 E C 1.933 178.540 176.600 0.013 0.000 0.989 343 E CA 1.558 58.000 56.400 0.070 0.000 0.800 343 E CB -0.000 29.835 29.700 0.226 0.000 0.746 343 E HN 0.391 nan 8.360 nan 0.000 0.452 344 N N 0.394 119.108 118.700 0.024 0.000 2.104 344 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 344 N C 1.821 177.278 175.510 -0.089 0.000 1.024 344 N CA 1.692 54.737 53.050 -0.009 0.000 0.853 344 N CB -0.155 38.335 38.487 0.005 0.000 1.008 344 N HN 0.218 nan 8.380 nan 0.000 0.424 345 I N 0.218 120.674 120.570 -0.189 0.000 2.127 345 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 345 I C 2.346 178.118 176.117 -0.574 0.000 1.075 345 I CA 1.336 62.400 61.300 -0.395 0.000 1.334 345 I CB -0.556 37.093 38.000 -0.584 0.000 1.040 345 I HN 0.245 nan 8.210 nan 0.000 0.405 346 A N 0.803 123.287 122.820 -0.560 0.000 1.940 346 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 346 A C 2.268 179.856 177.584 0.007 0.000 1.176 346 A CA 1.475 53.332 52.037 -0.300 0.000 0.631 346 A CB -0.818 18.161 19.000 -0.034 0.000 0.814 346 A HN 0.442 nan 8.150 nan 0.000 0.446 347 L N -0.882 120.337 121.223 -0.006 0.000 2.313 347 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 347 L C 1.544 178.444 176.870 0.051 0.000 1.119 347 L CA 0.895 55.767 54.840 0.054 0.000 0.809 347 L CB -0.362 41.726 42.059 0.048 0.000 0.933 347 L HN 0.437 nan 8.230 nan 0.000 0.449 348 N N -2.230 116.482 118.700 0.020 0.000 2.360 348 N HA -0.010 4.730 4.740 -0.000 0.000 0.211 348 N C 0.356 175.910 175.510 0.074 0.000 1.147 348 N CA -0.007 53.068 53.050 0.042 0.000 0.866 348 N CB 0.390 38.894 38.487 0.027 0.000 1.206 348 N HN 0.116 nan 8.380 nan 0.000 0.478 349 D N 3.245 123.685 120.400 0.068 0.000 2.472 349 D HA 0.018 4.658 4.640 -0.000 0.000 0.248 349 D C -1.521 174.935 176.300 0.260 0.000 1.174 349 D CA -1.238 52.872 54.000 0.183 0.000 0.883 349 D CB 1.834 42.788 40.800 0.257 0.000 1.149 349 D HN -0.020 nan 8.370 nan 0.000 0.488 350 P HA -0.190 nan 4.420 nan 0.000 0.217 350 P C 1.095 178.510 177.300 0.193 0.000 1.151 350 P CA 1.069 64.267 63.100 0.163 0.000 0.849 350 P CB -0.052 31.724 31.700 0.126 0.000 0.787 351 Y N -1.035 119.343 120.300 0.130 0.000 2.181 351 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 351 Y C 1.965 177.846 175.900 -0.032 0.000 1.146 351 Y CA 1.573 59.690 58.100 0.027 0.000 1.164 351 Y CB -0.868 37.585 38.460 -0.012 0.000 0.982 351 Y HN -0.168 nan 8.280 nan 0.000 0.515 352 F N -0.339 119.649 119.950 0.065 0.000 2.206 352 F HA -0.150 4.377 4.527 0.000 0.000 0.298 352 F C 2.255 178.034 175.800 -0.035 0.000 1.090 352 F CA 1.282 59.263 58.000 -0.033 0.000 1.323 352 F CB -0.600 38.391 39.000 -0.015 0.000 1.028 352 F HN 0.019 nan 8.300 nan 0.000 0.492 353 I N -0.425 120.258 120.570 0.188 0.000 2.252 353 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 353 I C 2.478 178.621 176.117 0.043 0.000 1.102 353 I CA 1.264 62.634 61.300 0.117 0.000 1.385 353 I CB -0.350 37.712 38.000 0.104 0.000 1.064 353 I HN 0.076 nan 8.210 nan 0.000 0.414 354 E N 2.182 122.377 120.200 -0.009 0.000 2.005 354 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 354 E C 1.771 178.289 176.600 -0.137 0.000 1.010 354 E CA 1.784 58.140 56.400 -0.073 0.000 0.825 354 E CB -0.136 29.503 29.700 -0.102 0.000 0.769 354 E HN 0.245 nan 8.360 nan 0.000 0.456 355 K N 0.501 120.721 120.400 -0.300 0.000 2.522 355 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 355 K C -0.298 176.194 176.600 -0.181 0.000 1.026 355 K CA 0.245 56.345 56.287 -0.311 0.000 1.119 355 K CB 0.031 32.187 32.500 -0.573 0.000 0.856 355 K HN 0.129 nan 8.250 nan 0.000 0.513 356 K N 1.175 121.535 120.400 -0.066 0.000 3.148 356 K HA -0.142 4.178 4.320 -0.000 0.000 0.267 356 K C -0.594 176.002 176.600 -0.006 0.000 0.996 356 K CA 0.136 56.466 56.287 0.072 0.000 0.737 356 K CB -0.811 31.787 32.500 0.163 0.000 1.308 356 K HN 0.085 nan 8.250 nan 0.000 0.470 357 L N 2.019 123.223 121.223 -0.032 0.000 2.583 357 L HA 0.103 4.443 4.340 -0.000 0.000 0.239 357 L C 0.492 177.485 176.870 0.205 0.000 1.347 357 L CA 0.231 55.061 54.840 -0.017 0.000 1.246 357 L CB -2.165 39.832 42.059 -0.104 0.000 1.496 357 L HN 0.144 nan 8.230 nan 0.000 0.413 358 Y N -0.053 120.401 120.300 0.256 0.000 2.330 358 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 358 Y C -2.321 173.714 175.900 0.226 0.000 1.278 358 Y CA -3.673 54.568 58.100 0.235 0.000 1.453 358 Y CB -0.834 37.744 38.460 0.196 0.000 1.342 358 Y HN 0.196 nan 8.280 nan 0.000 0.590 359 P HA 0.158 nan 4.420 nan 0.000 0.276 359 P C -1.156 176.344 177.300 0.334 0.000 1.230 359 P CA -0.197 62.878 63.100 -0.042 0.000 0.776 359 P CB 0.747 32.223 31.700 -0.373 0.000 0.888 360 N N 1.056 119.879 118.700 0.206 0.000 2.592 360 N HA 0.155 4.895 4.740 -0.000 0.000 0.292 360 N C 0.836 176.531 175.510 0.308 0.000 1.260 360 N CA -0.954 52.294 53.050 0.330 0.000 0.910 360 N CB -0.303 38.367 38.487 0.305 0.000 1.257 360 N HN 0.044 nan 8.380 nan 0.000 0.569 361 V N -0.115 119.946 119.914 0.244 0.000 2.439 361 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 361 V C 0.912 177.135 176.094 0.215 0.000 1.074 361 V CA 2.323 64.746 62.300 0.205 0.000 1.076 361 V CB -0.709 31.108 31.823 -0.010 0.000 0.664 361 V HN 0.622 nan 8.190 nan 0.000 0.461 362 D N -1.061 119.453 120.400 0.190 0.000 2.183 362 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 362 D C 1.835 178.160 176.300 0.041 0.000 0.969 362 D CA 1.373 55.458 54.000 0.143 0.000 0.842 362 D CB -0.195 40.696 40.800 0.151 0.000 0.957 362 D HN 0.585 nan 8.370 nan 0.000 0.484 363 F N 1.306 121.142 119.950 -0.191 0.000 2.046 363 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 363 F C 2.049 177.641 175.800 -0.346 0.000 1.123 363 F CA 1.571 59.324 58.000 -0.412 0.000 1.199 363 F CB -0.729 37.829 39.000 -0.737 0.000 0.972 363 F HN -0.062 nan 8.300 nan 0.000 0.474 364 Y N -0.502 119.850 120.300 0.086 0.000 2.352 364 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 364 Y C 2.699 178.552 175.900 -0.078 0.000 1.136 364 Y CA 1.124 59.216 58.100 -0.014 0.000 1.227 364 Y CB -0.849 37.668 38.460 0.095 0.000 0.991 364 Y HN 0.031 nan 8.280 nan 0.000 0.545 365 S N -0.318 115.407 115.700 0.043 0.000 2.377 365 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 365 S C 2.434 176.872 174.600 -0.270 0.000 1.030 365 S CA 0.913 59.081 58.200 -0.052 0.000 0.970 365 S CB -0.793 62.425 63.200 0.031 0.000 0.830 365 S HN 0.640 nan 8.310 nan 0.000 0.473 366 G N 2.130 110.749 108.800 -0.302 0.000 2.476 366 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 366 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 366 G C 1.316 176.078 174.900 -0.230 0.000 1.164 366 G CA 0.927 45.807 45.100 -0.366 0.000 0.768 366 G HN 0.489 nan 8.290 nan 0.000 0.560 367 I N 0.460 120.890 120.570 -0.233 0.000 2.179 367 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 367 I C 2.710 178.774 176.117 -0.088 0.000 1.088 367 I CA 0.796 61.998 61.300 -0.164 0.000 1.357 367 I CB -0.294 37.574 38.000 -0.220 0.000 1.051 367 I HN 0.151 nan 8.210 nan 0.000 0.409 368 I N 0.738 121.255 120.570 -0.090 0.000 2.127 368 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 368 I C 2.528 178.609 176.117 -0.060 0.000 1.075 368 I CA 1.750 63.019 61.300 -0.053 0.000 1.334 368 I CB -0.374 37.605 38.000 -0.036 0.000 1.040 368 I HN 0.213 nan 8.210 nan 0.000 0.405 369 L N 0.200 121.327 121.223 -0.161 0.000 2.083 369 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 369 L C 2.535 179.464 176.870 0.099 0.000 1.083 369 L CA 1.471 56.236 54.840 -0.125 0.000 0.752 369 L CB -0.612 41.107 42.059 -0.568 0.000 0.899 369 L HN 0.190 nan 8.230 nan 0.000 0.433 370 K N 0.191 120.676 120.400 0.141 0.000 2.057 370 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 370 K C 2.262 178.923 176.600 0.101 0.000 1.049 370 K CA 1.336 57.756 56.287 0.222 0.000 0.931 370 K CB -0.247 32.371 32.500 0.196 0.000 0.714 370 K HN 0.273 nan 8.250 nan 0.000 0.440 371 A N 0.895 123.740 122.820 0.043 0.000 1.933 371 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 371 A C 2.030 179.616 177.584 0.004 0.000 1.175 371 A CA 1.348 53.393 52.037 0.013 0.000 0.628 371 A CB -0.378 18.619 19.000 -0.006 0.000 0.814 371 A HN 0.211 nan 8.150 nan 0.000 0.444 372 M N -1.946 117.668 119.600 0.022 0.000 2.476 372 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 372 M C 1.582 177.872 176.300 -0.016 0.000 1.079 372 M CA 1.122 56.424 55.300 0.005 0.000 1.104 372 M CB 0.099 32.746 32.600 0.078 0.000 1.409 372 M HN 0.680 nan 8.290 nan 0.000 0.467 373 G N 0.718 109.568 108.800 0.083 0.000 2.218 373 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 373 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 373 G C 0.221 175.287 174.900 0.277 0.000 0.994 373 G CA -0.466 44.708 45.100 0.123 0.000 0.637 373 G HN 0.399 nan 8.290 nan 0.000 0.505 374 I N 4.324 125.090 120.570 0.326 0.000 2.587 374 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 374 I C -1.008 175.281 176.117 0.286 0.000 1.134 374 I CA -1.485 59.954 61.300 0.232 0.000 1.410 374 I CB 0.607 38.719 38.000 0.188 0.000 1.392 374 I HN 0.040 nan 8.210 nan 0.000 0.545 375 P HA 0.081 nan 4.420 nan 0.000 0.272 375 P C 0.240 177.257 177.300 -0.472 0.000 1.240 375 P CA -0.306 62.761 63.100 -0.055 0.000 0.791 375 P CB 0.758 32.477 31.700 0.030 0.000 0.978 376 S N 0.416 115.662 115.700 -0.757 0.000 2.442 376 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 376 S C 1.941 176.232 174.600 -0.515 0.000 1.007 376 S CA 1.602 59.101 58.200 -1.168 0.000 0.965 376 S CB -0.918 61.912 63.200 -0.617 0.000 0.773 376 S HN 0.719 nan 8.310 nan 0.000 0.504 377 S N 1.356 116.883 115.700 -0.287 0.000 2.423 377 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 377 S C 1.659 176.197 174.600 -0.103 0.000 1.014 377 S CA 0.714 58.778 58.200 -0.227 0.000 0.965 377 S CB -0.302 62.638 63.200 -0.434 0.000 0.785 377 S HN 0.265 nan 8.310 nan 0.000 0.495 378 M N 0.446 120.021 119.600 -0.041 0.000 2.514 378 M HA 0.329 4.809 4.480 -0.000 0.000 0.258 378 M C 1.558 178.003 176.300 0.241 0.000 1.119 378 M CA 0.162 55.515 55.300 0.090 0.000 1.111 378 M CB -1.370 31.282 32.600 0.086 0.000 1.390 378 M HN 0.370 nan 8.290 nan 0.000 0.475 379 F N 1.326 121.278 119.950 0.004 0.000 2.043 379 F HA -0.343 4.184 4.527 -0.000 0.000 0.297 379 F C 2.603 178.381 175.800 -0.036 0.000 1.118 379 F CA 1.700 59.691 58.000 -0.015 0.000 1.202 379 F CB -1.027 37.977 39.000 0.007 0.000 0.965 379 F HN 0.270 nan 8.300 nan 0.000 0.482 380 T N -1.887 112.802 114.554 0.226 0.000 2.881 380 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 380 T C 1.684 176.411 174.700 0.045 0.000 1.068 380 T CA 1.163 63.342 62.100 0.132 0.000 1.131 380 T CB -1.033 67.964 68.868 0.215 0.000 0.871 380 T HN 0.119 nan 8.240 nan 0.000 0.479 381 V N 1.437 121.367 119.914 0.026 0.000 2.427 381 V HA -0.005 4.115 4.120 -0.000 0.000 0.248 381 V C 2.599 178.663 176.094 -0.051 0.000 1.051 381 V CA 1.264 63.550 62.300 -0.023 0.000 1.048 381 V CB -0.557 31.257 31.823 -0.015 0.000 0.666 381 V HN 0.525 nan 8.190 nan 0.000 0.456 382 I N 0.275 120.811 120.570 -0.056 0.000 2.546 382 I HA -0.114 4.056 4.170 -0.000 0.000 0.255 382 I C 2.570 178.544 176.117 -0.240 0.000 1.163 382 I CA 1.038 62.239 61.300 -0.166 0.000 1.457 382 I CB -0.514 37.417 38.000 -0.116 0.000 1.092 382 I HN 0.276 nan 8.210 nan 0.000 0.434 383 A N 1.126 123.817 122.820 -0.214 0.000 1.855 383 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 383 A C 2.580 180.046 177.584 -0.197 0.000 1.191 383 A CA 1.666 53.524 52.037 -0.298 0.000 0.613 383 A CB -0.774 18.104 19.000 -0.203 0.000 0.829 383 A HN 0.376 nan 8.150 nan 0.000 0.442 384 A N -0.674 122.092 122.820 -0.090 0.000 1.933 384 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 384 A C 2.273 179.795 177.584 -0.103 0.000 1.175 384 A CA 1.845 53.853 52.037 -0.047 0.000 0.628 384 A CB -0.563 18.578 19.000 0.235 0.000 0.814 384 A HN 0.619 nan 8.150 nan 0.000 0.444 385 M N -0.448 119.089 119.600 -0.105 0.000 2.149 385 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 385 M C 2.137 178.343 176.300 -0.156 0.000 1.064 385 M CA 1.774 56.996 55.300 -0.129 0.000 1.102 385 M CB -0.203 32.245 32.600 -0.254 0.000 1.369 385 M HN 0.429 nan 8.290 nan 0.000 0.408 386 A N -0.033 122.649 122.820 -0.230 0.000 1.903 386 A HA -0.104 4.216 4.320 -0.000 0.000 0.213 386 A C 1.979 179.501 177.584 -0.103 0.000 1.185 386 A CA 1.256 53.148 52.037 -0.242 0.000 0.628 386 A CB -0.530 18.320 19.000 -0.250 0.000 0.830 386 A HN 0.505 nan 8.150 nan 0.000 0.446 387 R N 0.429 120.769 120.500 -0.266 0.000 2.241 387 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 387 R C 1.717 177.605 176.300 -0.686 0.000 1.101 387 R CA 1.893 57.676 56.100 -0.528 0.000 0.995 387 R CB -1.522 28.290 30.300 -0.814 0.000 0.870 387 R HN 0.470 nan 8.270 nan 0.000 0.463 388 T N -0.486 113.875 114.554 -0.321 0.000 2.665 388 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 388 T C 1.732 176.495 174.700 0.104 0.000 1.035 388 T CA 1.684 63.819 62.100 0.057 0.000 1.151 388 T CB -0.557 68.426 68.868 0.191 0.000 0.862 388 T HN 0.154 nan 8.240 nan 0.000 0.438 389 V N 1.304 121.260 119.914 0.071 0.000 2.392 389 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 389 V C 2.587 178.698 176.094 0.027 0.000 1.059 389 V CA 2.366 64.688 62.300 0.037 0.000 1.051 389 V CB -1.104 30.691 31.823 -0.046 0.000 0.658 389 V HN 0.611 nan 8.190 nan 0.000 0.455 390 G N -1.393 107.392 108.800 -0.026 0.000 2.422 390 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G C 1.333 176.376 174.900 0.238 0.000 1.146 390 G CA 0.857 45.974 45.100 0.029 0.000 0.769 390 G HN 0.595 nan 8.290 nan 0.000 0.547 391 W N 0.718 122.126 121.300 0.179 0.000 2.409 391 W HA 0.174 4.834 4.660 0.000 0.000 0.299 391 W C 2.514 179.159 176.519 0.210 0.000 1.203 391 W CA 0.014 57.467 57.345 0.180 0.000 1.298 391 W CB -0.905 28.618 29.460 0.104 0.000 1.127 391 W HN 0.180 nan 8.180 nan 0.000 0.528 392 I N 0.435 121.224 120.570 0.366 0.000 2.179 392 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 392 I C 2.604 178.906 176.117 0.307 0.000 1.088 392 I CA 1.648 63.128 61.300 0.299 0.000 1.357 392 I CB -1.070 37.019 38.000 0.149 0.000 1.051 392 I HN -0.185 nan 8.210 nan 0.000 0.409 393 A N 0.329 123.248 122.820 0.164 0.000 1.865 393 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 393 A C 2.266 179.894 177.584 0.073 0.000 1.191 393 A CA 1.736 53.800 52.037 0.046 0.000 0.623 393 A CB -1.113 17.840 19.000 -0.080 0.000 0.826 393 A HN 0.426 nan 8.150 nan 0.000 0.444 394 H N -2.809 116.352 119.070 0.151 0.000 2.387 394 H HA -0.192 4.363 4.556 -0.000 0.000 0.299 394 H C 1.925 177.345 175.328 0.153 0.000 1.099 394 H CA 1.838 57.970 56.048 0.139 0.000 1.315 394 H CB -0.321 29.549 29.762 0.180 0.000 1.380 394 H HN 0.822 nan 8.280 nan 0.000 0.513 395 W N 1.636 123.043 121.300 0.179 0.000 2.379 395 W HA -0.161 4.499 4.660 0.000 0.000 0.307 395 W C 2.679 179.257 176.519 0.099 0.000 1.200 395 W CA 1.683 59.092 57.345 0.108 0.000 1.297 395 W CB -0.408 29.116 29.460 0.107 0.000 1.140 395 W HN -0.089 nan 8.180 nan 0.000 0.507 396 S N 0.213 115.979 115.700 0.111 0.000 2.351 396 S HA -0.332 4.138 4.470 -0.000 0.000 0.220 396 S C 1.710 176.225 174.600 -0.141 0.000 1.035 396 S CA 1.887 60.030 58.200 -0.094 0.000 1.031 396 S CB -0.832 62.392 63.200 0.039 0.000 0.928 396 S HN 0.499 nan 8.310 nan 0.000 0.433 397 E N 0.711 120.867 120.200 -0.075 0.000 2.097 397 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 397 E C 2.100 178.635 176.600 -0.107 0.000 1.000 397 E CA 1.273 57.626 56.400 -0.080 0.000 0.804 397 E CB -0.207 29.456 29.700 -0.061 0.000 0.740 397 E HN 0.369 nan 8.360 nan 0.000 0.454 398 M N 0.025 119.540 119.600 -0.141 0.000 2.149 398 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 398 M C 1.302 177.419 176.300 -0.304 0.000 1.064 398 M CA 1.900 57.073 55.300 -0.212 0.000 1.102 398 M CB -0.474 31.981 32.600 -0.242 0.000 1.369 398 M HN 0.283 nan 8.290 nan 0.000 0.408 399 H N -0.717 118.145 119.070 -0.346 0.000 2.535 399 H HA 0.011 4.567 4.556 -0.000 0.000 0.273 399 H C 2.224 177.416 175.328 -0.227 0.000 0.983 399 H CA 1.305 57.144 56.048 -0.349 0.000 1.238 399 H CB 0.399 29.823 29.762 -0.563 0.000 1.412 399 H HN 0.565 nan 8.280 nan 0.000 0.562 400 S N -0.648 115.008 115.700 -0.074 0.000 2.441 400 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 400 S C 1.535 176.100 174.600 -0.059 0.000 1.043 400 S CA 0.530 58.693 58.200 -0.063 0.000 0.948 400 S CB 0.213 63.374 63.200 -0.065 0.000 0.810 400 S HN 0.176 nan 8.310 nan 0.000 0.504 401 D N 2.498 122.855 120.400 -0.071 0.000 2.119 401 D HA 0.113 4.753 4.640 -0.000 0.000 0.199 401 D C 1.637 177.901 176.300 -0.059 0.000 0.987 401 D CA 2.150 56.112 54.000 -0.063 0.000 0.858 401 D CB -0.634 40.124 40.800 -0.070 0.000 1.008 401 D HN 0.609 nan 8.370 nan 0.000 0.450 402 G N -2.328 106.428 108.800 -0.074 0.000 3.988 402 G HA2 0.016 3.976 3.960 -0.000 0.000 0.195 402 G HA3 0.016 3.976 3.960 -0.000 0.000 0.195 402 G C 0.280 175.132 174.900 -0.081 0.000 1.060 402 G CA 0.203 45.265 45.100 -0.062 0.000 0.847 402 G HN 0.198 nan 8.290 nan 0.000 0.515 403 M N 1.750 121.268 119.600 -0.136 0.000 2.787 403 M HA -0.136 4.344 4.480 -0.000 0.000 0.176 403 M C 0.108 176.331 176.300 -0.128 0.000 1.139 403 M CA 0.511 55.691 55.300 -0.200 0.000 0.681 403 M CB -0.358 32.097 32.600 -0.241 0.000 1.180 403 M HN 0.272 nan 8.290 nan 0.000 0.788 404 K N 3.271 123.603 120.400 -0.113 0.000 2.336 404 K HA 0.281 4.601 4.320 -0.000 0.000 0.290 404 K C -0.221 176.327 176.600 -0.088 0.000 1.067 404 K CA -0.083 56.153 56.287 -0.085 0.000 0.962 404 K CB -0.297 32.156 32.500 -0.079 0.000 1.008 404 K HN 0.634 nan 8.250 nan 0.000 0.467 405 I N 1.887 122.416 120.570 -0.069 0.000 2.845 405 I HA -0.141 4.029 4.170 -0.000 0.000 0.296 405 I C 0.739 176.820 176.117 -0.060 0.000 1.216 405 I CA 0.033 61.298 61.300 -0.058 0.000 1.438 405 I CB 0.226 38.204 38.000 -0.037 0.000 1.342 405 I HN 0.625 nan 8.210 nan 0.000 0.577 406 A N 7.667 130.453 122.820 -0.057 0.000 2.444 406 A HA 0.307 4.627 4.320 -0.000 0.000 0.287 406 A C 0.425 177.988 177.584 -0.035 0.000 1.195 406 A CA -0.176 51.827 52.037 -0.056 0.000 0.858 406 A CB -0.352 18.618 19.000 -0.049 0.000 1.117 406 A HN 0.804 nan 8.150 nan 0.000 0.521 407 R N 3.342 123.817 120.500 -0.041 0.000 2.653 407 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 407 R C -2.369 173.904 176.300 -0.045 0.000 1.603 407 R CA -0.951 55.128 56.100 -0.035 0.000 1.671 407 R CB 0.943 31.219 30.300 -0.041 0.000 1.300 407 R HN 0.713 nan 8.270 nan 0.000 0.668 408 P HA 0.273 nan 4.420 nan 0.000 0.275 408 P C -0.362 176.908 177.300 -0.051 0.000 1.266 408 P CA -0.519 62.582 63.100 0.003 0.000 0.793 408 P CB 1.042 32.818 31.700 0.127 0.000 1.074 409 R N -0.303 120.142 120.500 -0.090 0.000 2.705 409 R HA 0.428 4.768 4.340 -0.000 0.000 0.246 409 R C 0.406 176.719 176.300 0.022 0.000 1.142 409 R CA -0.470 55.554 56.100 -0.126 0.000 1.114 409 R CB 0.585 30.668 30.300 -0.362 0.000 1.256 409 R HN 0.730 nan 8.270 nan 0.000 0.536 410 Q N -0.333 119.516 119.800 0.082 0.000 2.501 410 Q HA 0.443 4.783 4.340 -0.000 0.000 0.288 410 Q C -1.290 174.831 176.000 0.201 0.000 1.051 410 Q CA -0.916 54.981 55.803 0.156 0.000 0.788 410 Q CB 1.567 30.392 28.738 0.144 0.000 1.469 410 Q HN 0.259 nan 8.270 nan 0.000 0.416 411 L N 3.188 124.528 121.223 0.194 0.000 2.297 411 L HA 0.400 4.740 4.340 -0.000 0.000 0.277 411 L C -1.492 175.445 176.870 0.112 0.000 1.040 411 L CA -0.490 54.413 54.840 0.105 0.000 0.867 411 L CB 0.182 42.179 42.059 -0.103 0.000 1.244 411 L HN 0.866 nan 8.230 nan 0.000 0.433 412 Y N 4.299 124.618 120.300 0.031 0.000 2.526 412 Y HA 0.097 4.647 4.550 0.000 0.000 0.330 412 Y C 0.372 176.269 175.900 -0.005 0.000 1.156 412 Y CA 0.887 59.001 58.100 0.023 0.000 1.419 412 Y CB 0.733 39.214 38.460 0.035 0.000 1.250 412 Y HN 0.633 nan 8.280 nan 0.000 0.540 413 T N 4.527 118.713 114.554 -0.614 0.000 3.794 413 T HA 0.275 4.625 4.350 -0.000 0.000 0.300 413 T C 0.211 174.567 174.700 -0.573 0.000 0.961 413 T CA -0.042 61.790 62.100 -0.447 0.000 1.025 413 T CB -0.157 68.566 68.868 -0.242 0.000 1.175 413 T HN 0.867 nan 8.240 nan 0.000 0.474 414 G N -0.134 108.040 108.800 -1.044 0.000 2.795 414 G HA2 0.640 4.600 3.960 -0.000 0.000 0.267 414 G HA3 0.640 4.600 3.960 -0.000 0.000 0.267 414 G C -0.735 174.020 174.900 -0.241 0.000 1.362 414 G CA -0.806 43.943 45.100 -0.584 0.000 1.048 414 G HN 0.252 nan 8.290 nan 0.000 0.547 415 Y N 0.127 120.423 120.300 -0.006 0.000 2.641 415 Y HA 0.191 4.741 4.550 -0.000 0.000 0.351 415 Y C 1.068 177.081 175.900 0.190 0.000 1.269 415 Y CA 0.604 58.753 58.100 0.082 0.000 1.485 415 Y CB 0.429 38.941 38.460 0.087 0.000 1.364 415 Y HN 0.385 nan 8.280 nan 0.000 0.651 416 E N 0.466 120.871 120.200 0.341 0.000 2.254 416 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 416 E C -0.655 176.063 176.600 0.197 0.000 1.051 416 E CA -1.128 55.414 56.400 0.237 0.000 0.902 416 E CB 0.355 30.151 29.700 0.159 0.000 1.168 416 E HN 0.162 nan 8.360 nan 0.000 0.423 417 K N 2.373 122.847 120.400 0.123 0.000 2.440 417 K HA -0.078 4.242 4.320 -0.000 0.000 0.275 417 K C -0.642 176.003 176.600 0.075 0.000 1.082 417 K CA 0.406 56.742 56.287 0.081 0.000 1.135 417 K CB -0.144 32.385 32.500 0.049 0.000 0.864 417 K HN 0.644 nan 8.250 nan 0.000 0.479 418 R N 2.644 123.179 120.500 0.058 0.000 2.807 418 R HA 0.430 4.770 4.340 -0.000 0.000 0.276 418 R C -0.886 175.435 176.300 0.034 0.000 0.979 418 R CA -0.995 55.123 56.100 0.029 0.000 0.928 418 R CB 1.308 31.589 30.300 -0.032 0.000 1.191 418 R HN 0.358 nan 8.270 nan 0.000 0.471 419 D N 1.427 121.844 120.400 0.028 0.000 2.304 419 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 419 D C -1.039 175.308 176.300 0.078 0.000 1.089 419 D CA 0.071 54.102 54.000 0.051 0.000 0.910 419 D CB 1.394 42.208 40.800 0.023 0.000 1.199 419 D HN 0.300 nan 8.370 nan 0.000 0.426 420 F N 1.749 121.678 119.950 -0.035 0.000 2.436 420 F HA 0.332 4.859 4.527 -0.000 0.000 0.340 420 F C -0.325 175.459 175.800 -0.028 0.000 1.113 420 F CA -0.780 57.197 58.000 -0.038 0.000 1.022 420 F CB 1.176 40.157 39.000 -0.032 0.000 1.128 420 F HN -0.004 nan 8.300 nan 0.000 0.466 421 K N 4.477 124.408 120.400 -0.782 0.000 2.640 421 K HA 0.222 4.542 4.320 -0.000 0.000 0.245 421 K C -0.645 175.489 176.600 -0.776 0.000 0.962 421 K CA -0.429 55.519 56.287 -0.566 0.000 0.896 421 K CB 1.502 33.836 32.500 -0.277 0.000 1.147 421 K HN 0.517 nan 8.250 nan 0.000 0.445 422 S N 3.749 119.037 115.700 -0.686 0.000 3.689 422 S HA -0.139 4.331 4.470 -0.000 0.000 0.439 422 S C 0.997 175.441 174.600 -0.261 0.000 1.025 422 S CA 0.598 58.559 58.200 -0.398 0.000 1.576 422 S CB -0.449 62.698 63.200 -0.089 0.000 0.965 422 S HN 0.726 nan 8.310 nan 0.000 0.578 423 D N 3.687 123.928 120.400 -0.264 0.000 2.117 423 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 423 D C 1.234 177.490 176.300 -0.074 0.000 0.982 423 D CA 1.230 55.142 54.000 -0.147 0.000 0.828 423 D CB 0.065 40.797 40.800 -0.115 0.000 0.967 423 D HN 0.810 nan 8.370 nan 0.000 0.464 424 I N -2.138 118.408 120.570 -0.040 0.000 3.488 424 I HA 0.286 4.456 4.170 -0.000 0.000 0.259 424 I C 0.210 176.323 176.117 -0.008 0.000 1.247 424 I CA -0.616 60.679 61.300 -0.009 0.000 0.812 424 I CB 0.645 38.657 38.000 0.020 0.000 1.672 424 I HN -0.284 nan 8.210 nan 0.000 0.819 425 K N 1.032 121.435 120.400 0.005 0.000 3.009 425 K HA 0.424 4.744 4.320 -0.000 0.000 0.228 425 K C -0.950 175.656 176.600 0.011 0.000 1.307 425 K CA -0.384 55.907 56.287 0.007 0.000 0.882 425 K CB 0.638 33.137 32.500 -0.003 0.000 1.275 425 K HN 0.887 nan 8.250 nan 0.000 0.551 426 R N 0.000 120.512 120.500 0.020 0.000 2.786 426 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 426 R CA 0.000 56.111 56.100 0.018 0.000 0.921 426 R CB 0.000 30.308 30.300 0.014 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535