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 2va3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 I N 4.703 125.331 120.570 0.098 0.000 2.468 2 I HA 0.488 4.659 4.170 0.002 0.000 0.285 2 I C -0.884 175.329 176.117 0.161 0.000 1.039 2 I CA -0.939 60.456 61.300 0.157 0.000 1.074 2 I CB 2.014 40.111 38.000 0.163 0.000 1.228 2 I HN 0.331 nan 8.210 nan 0.000 0.436 3 V N 6.895 126.923 119.914 0.189 0.000 2.435 3 V HA 0.419 4.540 4.120 0.002 0.000 0.290 3 V C -0.237 175.991 176.094 0.223 0.000 1.030 3 V CA -0.598 61.825 62.300 0.205 0.000 0.881 3 V CB 2.168 34.124 31.823 0.221 0.000 0.983 3 V HN 0.512 nan 8.190 nan 0.000 0.445 4 L N 5.598 126.948 121.223 0.210 0.000 2.298 4 L HA 0.611 4.952 4.340 0.002 0.000 0.284 4 L C -1.150 175.837 176.870 0.195 0.000 1.013 4 L CA -0.442 54.495 54.840 0.161 0.000 0.824 4 L CB 1.091 43.198 42.059 0.080 0.000 1.221 4 L HN 0.633 nan 8.230 nan 0.000 0.418 5 F N 5.938 125.875 119.950 -0.021 0.000 2.436 5 F HA 0.637 5.165 4.527 0.002 0.000 0.340 5 F C -0.911 174.749 175.800 -0.234 0.000 1.113 5 F CA -0.617 57.267 58.000 -0.194 0.000 1.022 5 F CB 1.437 40.302 39.000 -0.225 0.000 1.128 5 F HN 0.099 nan 8.300 nan 0.000 0.466 6 V N 4.954 124.286 119.914 -0.970 0.000 2.513 6 V HA 0.398 4.519 4.120 0.002 0.000 0.299 6 V C -1.217 174.072 176.094 -1.341 0.000 1.035 6 V CA -0.640 61.131 62.300 -0.881 0.000 0.889 6 V CB 1.732 33.249 31.823 -0.510 0.000 0.988 6 V HN 0.719 nan 8.190 nan 0.000 0.440 7 D N 2.801 122.606 120.400 -0.992 0.000 2.602 7 D HA 0.467 5.108 4.640 0.002 0.000 0.245 7 D C -0.945 175.038 176.300 -0.530 0.000 1.325 7 D CA -0.398 53.059 54.000 -0.905 0.000 0.952 7 D CB 0.943 41.361 40.800 -0.638 0.000 1.317 7 D HN 0.210 nan 8.370 nan 0.000 0.577 8 F N 2.032 121.788 119.950 -0.323 0.000 2.506 8 F HA 0.196 4.724 4.527 0.002 0.000 0.371 8 F C 1.110 176.843 175.800 -0.111 0.000 1.078 8 F CA -0.708 57.161 58.000 -0.218 0.000 1.195 8 F CB 0.062 38.901 39.000 -0.268 0.000 1.099 8 F HN 0.189 nan 8.300 nan 0.000 0.548 9 D N 4.235 124.680 120.400 0.074 0.000 2.520 9 D HA -0.122 4.519 4.640 0.002 0.000 0.243 9 D C 0.591 176.839 176.300 -0.086 0.000 1.160 9 D CA 0.380 54.430 54.000 0.084 0.000 0.877 9 D CB -0.050 40.786 40.800 0.062 0.000 1.150 9 D HN 0.704 nan 8.370 nan 0.000 0.494 10 Y N 0.561 120.996 120.300 0.225 0.000 2.958 10 Y HA -0.358 4.193 4.550 0.001 0.000 0.212 10 Y C 0.719 176.690 175.900 0.118 0.000 1.168 10 Y CA -0.383 57.786 58.100 0.115 0.000 0.896 10 Y CB -2.412 36.111 38.460 0.104 0.000 1.183 10 Y HN 0.295 nan 8.280 nan 0.000 0.476 11 F N 1.001 120.881 119.950 -0.117 0.000 2.039 11 F HA -0.363 4.165 4.527 0.002 0.000 0.296 11 F C 2.344 178.089 175.800 -0.091 0.000 1.119 11 F CA 2.418 60.351 58.000 -0.112 0.000 1.211 11 F CB -0.994 38.002 39.000 -0.007 0.000 0.956 11 F HN 0.539 nan 8.300 nan 0.000 0.496 12 Y N -0.622 119.447 120.300 -0.386 0.000 2.165 12 Y HA -0.260 4.291 4.550 0.002 0.000 0.286 12 Y C 2.626 178.208 175.900 -0.529 0.000 1.155 12 Y CA 0.419 58.023 58.100 -0.827 0.000 1.164 12 Y CB -0.831 37.276 38.460 -0.589 0.000 0.978 12 Y HN 0.217 nan 8.280 nan 0.000 0.513 13 A N -0.024 122.796 122.820 0.000 0.000 1.898 13 A HA -0.260 4.061 4.320 0.002 0.000 0.216 13 A C 2.105 179.784 177.584 0.158 0.000 1.181 13 A CA 1.765 53.880 52.037 0.130 0.000 0.620 13 A CB -0.750 18.424 19.000 0.290 0.000 0.819 13 A HN 0.514 nan 8.150 nan 0.000 0.442 14 Q N -0.372 119.446 119.800 0.029 0.000 2.123 14 Q HA -0.087 4.254 4.340 0.002 0.000 0.199 14 Q C 1.907 177.814 176.000 -0.154 0.000 0.966 14 Q CA 1.524 57.235 55.803 -0.153 0.000 0.845 14 Q CB -0.115 28.212 28.738 -0.685 0.000 0.907 14 Q HN 0.416 nan 8.270 nan 0.000 0.439 15 V N 1.426 121.168 119.914 -0.287 0.000 2.407 15 V HA -0.209 3.912 4.120 0.002 0.000 0.248 15 V C 2.050 178.089 176.094 -0.091 0.000 1.055 15 V CA 1.733 63.882 62.300 -0.251 0.000 1.049 15 V CB -0.380 31.183 31.823 -0.433 0.000 0.662 15 V HN 0.357 nan 8.190 nan 0.000 0.455 16 E N -0.131 120.029 120.200 -0.067 0.000 2.208 16 E HA -0.158 4.193 4.350 0.002 0.000 0.193 16 E C 2.059 178.673 176.600 0.023 0.000 0.988 16 E CA 0.639 57.049 56.400 0.017 0.000 0.828 16 E CB -0.049 29.671 29.700 0.034 0.000 0.763 16 E HN 0.687 nan 8.360 nan 0.000 0.478 17 E N 0.273 120.489 120.200 0.027 0.000 2.427 17 E HA -0.047 4.304 4.350 0.002 0.000 0.196 17 E C 1.826 178.442 176.600 0.026 0.000 1.028 17 E CA 0.144 56.573 56.400 0.048 0.000 0.864 17 E CB 0.437 30.202 29.700 0.107 0.000 0.813 17 E HN 0.004 nan 8.360 nan 0.000 0.514 18 V N 0.357 120.272 119.914 0.002 0.000 2.575 18 V HA -0.121 4.000 4.120 0.002 0.000 0.242 18 V C 1.582 177.676 176.094 0.000 0.000 1.045 18 V CA 0.759 63.055 62.300 -0.007 0.000 1.065 18 V CB 0.039 31.843 31.823 -0.030 0.000 0.717 18 V HN 0.203 nan 8.190 nan 0.000 0.467 19 L N 0.846 122.072 121.223 0.004 0.000 2.622 19 L HA 0.153 4.494 4.340 0.002 0.000 0.233 19 L C 0.976 177.854 176.870 0.013 0.000 1.156 19 L CA 1.236 56.081 54.840 0.009 0.000 0.866 19 L CB -0.773 41.295 42.059 0.016 0.000 0.980 19 L HN 0.375 nan 8.230 nan 0.000 0.448 20 N N -1.160 117.549 118.700 0.016 0.000 2.805 20 N HA 0.106 4.847 4.740 0.002 0.000 0.216 20 N C -2.241 173.281 175.510 0.020 0.000 1.447 20 N CA -0.614 52.447 53.050 0.018 0.000 0.785 20 N CB 1.033 39.533 38.487 0.022 0.000 1.458 20 N HN -0.155 nan 8.380 nan 0.000 0.547 21 P HA -0.124 nan 4.420 nan 0.000 0.221 21 P C 1.349 178.662 177.300 0.021 0.000 1.141 21 P CA 1.049 64.161 63.100 0.020 0.000 0.794 21 P CB 0.367 32.076 31.700 0.014 0.000 0.764 22 S N -1.369 114.342 115.700 0.019 0.000 2.474 22 S HA -0.046 4.425 4.470 0.002 0.000 0.235 22 S C 1.554 176.166 174.600 0.021 0.000 0.997 22 S CA 0.633 58.844 58.200 0.018 0.000 0.949 22 S CB -0.810 62.400 63.200 0.016 0.000 0.766 22 S HN 0.088 nan 8.310 nan 0.000 0.517 23 L N 0.620 121.858 121.223 0.025 0.000 2.478 23 L HA 0.134 4.475 4.340 0.002 0.000 0.223 23 L C 1.122 178.009 176.870 0.030 0.000 1.140 23 L CA 0.405 55.261 54.840 0.025 0.000 0.842 23 L CB -0.201 41.876 42.059 0.029 0.000 0.953 23 L HN 0.119 nan 8.230 nan 0.000 0.452 24 K N 0.330 120.752 120.400 0.036 0.000 2.414 24 K HA 0.122 4.443 4.320 0.002 0.000 0.272 24 K C 1.131 177.748 176.600 0.029 0.000 0.993 24 K CA 0.916 57.229 56.287 0.043 0.000 0.964 24 K CB 0.734 33.261 32.500 0.045 0.000 0.925 24 K HN 0.221 nan 8.250 nan 0.000 0.487 25 G N 1.844 110.660 108.800 0.026 0.000 2.417 25 G HA2 -0.326 3.635 3.960 0.002 0.000 0.233 25 G HA3 -0.326 3.635 3.960 0.002 0.000 0.233 25 G C 0.035 174.946 174.900 0.018 0.000 1.103 25 G CA 0.736 45.847 45.100 0.019 0.000 0.647 25 G HN 0.640 nan 8.290 nan 0.000 0.512 26 K N 1.089 121.498 120.400 0.015 0.000 2.090 26 K HA 0.643 4.964 4.320 0.002 0.000 0.249 26 K C -3.078 173.519 176.600 -0.004 0.000 0.995 26 K CA -1.978 54.316 56.287 0.012 0.000 0.914 26 K CB 1.623 34.128 32.500 0.008 0.000 1.057 26 K HN 0.080 nan 8.250 nan 0.000 0.462 27 P HA 0.055 nan 4.420 nan 0.000 0.271 27 P C -1.195 176.046 177.300 -0.097 0.000 1.233 27 P CA -0.311 62.768 63.100 -0.035 0.000 0.764 27 P CB 0.851 32.548 31.700 -0.006 0.000 0.825 28 V N 5.142 124.991 119.914 -0.108 0.000 2.540 28 V HA 0.397 4.518 4.120 0.002 0.000 0.302 28 V C -0.119 175.883 176.094 -0.153 0.000 1.035 28 V CA -0.656 61.572 62.300 -0.121 0.000 0.873 28 V CB 2.431 34.230 31.823 -0.040 0.000 0.992 28 V HN 0.153 nan 8.190 nan 0.000 0.428 29 V N 5.072 124.852 119.914 -0.224 0.000 2.409 29 V HA 0.359 4.480 4.120 0.002 0.000 0.290 29 V C -0.207 175.867 176.094 -0.034 0.000 1.017 29 V CA -0.625 61.573 62.300 -0.171 0.000 0.841 29 V CB 1.994 33.623 31.823 -0.324 0.000 1.003 29 V HN 0.632 nan 8.190 nan 0.000 0.426 30 V N 4.833 124.759 119.914 0.021 0.000 2.389 30 V HA 0.234 4.355 4.120 0.002 0.000 0.264 30 V C 0.464 176.589 176.094 0.052 0.000 1.049 30 V CA -0.092 62.254 62.300 0.077 0.000 0.932 30 V CB 0.583 32.467 31.823 0.102 0.000 1.011 30 V HN 1.001 nan 8.190 nan 0.000 0.475 31 C N 4.510 123.815 119.300 0.009 0.000 2.464 31 C HA 0.735 5.196 4.460 0.002 0.000 0.398 31 C C 0.465 175.312 174.990 -0.237 0.000 1.451 31 C CA -0.586 58.290 59.018 -0.236 0.000 1.986 31 C CB 1.498 28.791 27.740 -0.744 0.000 2.004 31 C HN 0.566 nan 8.230 nan 0.000 0.530 32 V N 1.304 120.968 119.914 -0.416 0.000 2.658 32 V HA 0.230 4.351 4.120 0.002 0.000 0.259 32 V C -1.154 174.780 176.094 -0.266 0.000 0.933 32 V CA -0.055 62.127 62.300 -0.195 0.000 0.871 32 V CB -0.331 31.442 31.823 -0.082 0.000 1.062 32 V HN 0.656 nan 8.190 nan 0.000 0.479 33 F N 2.056 121.996 119.950 -0.017 0.000 2.471 33 F HA 0.243 4.771 4.527 0.002 0.000 0.365 33 F C 1.740 177.496 175.800 -0.074 0.000 1.095 33 F CA 0.155 58.117 58.000 -0.064 0.000 1.174 33 F CB 1.235 40.200 39.000 -0.059 0.000 1.105 33 F HN 0.503 nan 8.300 nan 0.000 0.535 34 S N 0.983 116.692 115.700 0.015 0.000 2.458 34 S HA 0.282 4.753 4.470 0.002 0.000 0.223 34 S C 1.859 176.443 174.600 -0.025 0.000 1.019 34 S CA 0.272 58.459 58.200 -0.022 0.000 0.937 34 S CB 0.150 63.307 63.200 -0.073 0.000 0.788 34 S HN 1.128 nan 8.310 nan 0.000 0.511 35 G N 2.397 111.163 108.800 -0.057 0.000 2.258 35 G HA2 -0.340 3.621 3.960 0.002 0.000 0.233 35 G HA3 -0.340 3.621 3.960 0.002 0.000 0.233 35 G C 1.070 175.925 174.900 -0.074 0.000 1.006 35 G CA 0.228 45.297 45.100 -0.052 0.000 0.620 35 G HN 0.391 nan 8.290 nan 0.000 0.511 36 R N -0.120 120.325 120.500 -0.091 0.000 2.227 36 R HA -0.210 4.131 4.340 0.002 0.000 0.259 36 R C 1.395 177.798 176.300 0.172 0.000 1.139 36 R CA 2.245 58.367 56.100 0.035 0.000 0.969 36 R CB -0.721 29.638 30.300 0.098 0.000 0.903 36 R HN 1.210 nan 8.270 nan 0.000 0.452 37 F N -1.910 118.059 119.950 0.031 0.000 2.706 37 F HA 0.396 4.924 4.527 0.001 0.000 0.365 37 F C 0.242 176.061 175.800 0.032 0.000 1.469 37 F CA -0.568 57.447 58.000 0.025 0.000 1.110 37 F CB 0.136 39.146 39.000 0.016 0.000 1.893 37 F HN 0.077 nan 8.300 nan 0.000 0.573 38 E N 0.696 120.884 120.200 -0.020 0.000 3.692 38 E HA -0.306 4.045 4.350 0.002 0.000 0.269 38 E C -0.227 176.328 176.600 -0.074 0.000 1.242 38 E CA 2.055 58.437 56.400 -0.030 0.000 1.945 38 E CB -1.487 28.237 29.700 0.041 0.000 1.746 38 E HN 0.616 nan 8.360 nan 0.000 0.362 39 D N 1.610 121.981 120.400 -0.047 0.000 2.676 39 D HA 0.115 4.756 4.640 0.002 0.000 0.239 39 D C -0.018 176.158 176.300 -0.208 0.000 1.213 39 D CA 0.467 54.491 54.000 0.039 0.000 0.835 39 D CB 0.046 40.892 40.800 0.077 0.000 1.009 39 D HN 0.128 nan 8.370 nan 0.000 0.479 40 S N -0.305 115.046 115.700 -0.582 0.000 2.600 40 S HA 0.504 4.975 4.470 0.002 0.000 0.265 40 S C 0.581 174.987 174.600 -0.324 0.000 1.325 40 S CA 0.539 58.228 58.200 -0.851 0.000 1.002 40 S CB 1.019 63.613 63.200 -1.011 0.000 0.921 40 S HN 0.512 nan 8.310 nan 0.000 0.554 41 G N 0.541 109.195 108.800 -0.244 0.000 2.525 41 G HA2 0.461 4.422 3.960 0.002 0.000 0.685 41 G HA3 0.461 4.422 3.960 0.002 0.000 0.685 41 G C -0.468 174.337 174.900 -0.160 0.000 1.290 41 G CA -0.212 44.776 45.100 -0.186 0.000 0.915 41 G HN 1.394 nan 8.290 nan 0.000 0.548 42 A N -1.434 121.299 122.820 -0.146 0.000 2.616 42 A HA 0.956 5.277 4.320 0.002 0.000 0.253 42 A C -0.185 177.328 177.584 -0.119 0.000 1.239 42 A CA 0.008 51.986 52.037 -0.099 0.000 0.914 42 A CB 1.327 20.298 19.000 -0.048 0.000 1.454 42 A HN 1.928 nan 8.150 nan 0.000 0.460 43 V N 0.655 120.535 119.914 -0.056 0.000 2.394 43 V HA 0.481 4.602 4.120 0.002 0.000 0.282 43 V C 1.232 177.322 176.094 -0.006 0.000 1.031 43 V CA 0.278 62.557 62.300 -0.034 0.000 0.881 43 V CB 0.709 32.529 31.823 -0.004 0.000 0.982 43 V HN 1.125 nan 8.190 nan 0.000 0.451 44 A N 4.007 126.845 122.820 0.029 0.000 1.872 44 A HA 0.203 4.524 4.320 0.002 0.000 0.214 44 A C 1.089 178.710 177.584 0.061 0.000 1.187 44 A CA 1.735 53.834 52.037 0.103 0.000 0.614 44 A CB 0.110 19.256 19.000 0.245 0.000 0.826 44 A HN 0.780 nan 8.150 nan 0.000 0.442 45 T N -3.801 110.781 114.554 0.047 0.000 2.686 45 T HA 0.528 4.879 4.350 0.002 0.000 0.308 45 T C -2.081 172.608 174.700 -0.018 0.000 1.667 45 T CA 0.158 62.252 62.100 -0.010 0.000 0.987 45 T CB 1.094 69.936 68.868 -0.042 0.000 1.652 45 T HN 1.342 nan 8.240 nan 0.000 0.496 46 A N 2.493 125.272 122.820 -0.067 0.000 2.517 46 A HA 0.693 5.014 4.320 0.002 0.000 0.297 46 A C -0.352 177.121 177.584 -0.185 0.000 1.050 46 A CA -0.788 51.189 52.037 -0.099 0.000 0.694 46 A CB 1.075 20.007 19.000 -0.113 0.000 1.277 46 A HN 1.057 nan 8.150 nan 0.000 0.400 47 N N 0.802 119.387 118.700 -0.192 0.000 2.237 47 N HA -0.022 4.719 4.740 0.002 0.000 0.222 47 N C 0.301 175.542 175.510 -0.448 0.000 1.311 47 N CA 0.541 53.291 53.050 -0.500 0.000 0.880 47 N CB -0.101 38.144 38.487 -0.404 0.000 1.106 47 N HN 0.577 nan 8.380 nan 0.000 0.435 48 Y N -1.480 118.468 120.300 -0.586 0.000 2.352 48 Y HA -0.043 4.508 4.550 0.001 0.000 0.292 48 Y C 2.151 177.911 175.900 -0.232 0.000 1.136 48 Y CA 1.055 58.959 58.100 -0.326 0.000 1.227 48 Y CB -0.315 37.973 38.460 -0.286 0.000 0.991 48 Y HN 0.650 nan 8.280 nan 0.000 0.545 49 E N -0.249 119.907 120.200 -0.073 0.000 2.204 49 E HA -0.147 4.204 4.350 0.002 0.000 0.195 49 E C 2.137 178.743 176.600 0.010 0.000 0.990 49 E CA 1.087 57.467 56.400 -0.034 0.000 0.821 49 E CB -0.106 29.590 29.700 -0.008 0.000 0.750 49 E HN 0.432 nan 8.360 nan 0.000 0.477 50 A N -0.237 122.563 122.820 -0.033 0.000 2.063 50 A HA 0.087 4.408 4.320 0.002 0.000 0.211 50 A C 1.845 179.423 177.584 -0.009 0.000 1.177 50 A CA 0.197 52.254 52.037 0.033 0.000 0.759 50 A CB 0.082 19.055 19.000 -0.045 0.000 0.857 50 A HN 0.021 nan 8.150 nan 0.000 0.468 51 R N 0.739 121.160 120.500 -0.131 0.000 2.148 51 R HA -0.113 4.228 4.340 0.002 0.000 0.227 51 R C 1.958 178.168 176.300 -0.149 0.000 1.103 51 R CA 1.471 57.476 56.100 -0.158 0.000 0.983 51 R CB -0.275 29.846 30.300 -0.298 0.000 0.874 51 R HN 0.718 nan 8.270 nan 0.000 0.451 52 K N -0.174 120.083 120.400 -0.238 0.000 2.360 52 K HA -0.110 4.211 4.320 0.002 0.000 0.201 52 K C 0.634 176.955 176.600 -0.465 0.000 1.046 52 K CA 1.310 57.364 56.287 -0.389 0.000 0.945 52 K CB -0.029 32.122 32.500 -0.581 0.000 0.750 52 K HN 0.153 nan 8.250 nan 0.000 0.464 53 F N 0.381 120.316 119.950 -0.024 0.000 2.684 53 F HA 0.339 4.867 4.527 0.002 0.000 0.298 53 F C 1.341 177.133 175.800 -0.013 0.000 1.120 53 F CA -0.044 57.947 58.000 -0.014 0.000 1.332 53 F CB 1.310 40.305 39.000 -0.010 0.000 0.986 53 F HN 0.305 nan 8.300 nan 0.000 0.524 54 G N -0.101 108.753 108.800 0.090 0.000 2.268 54 G HA2 -0.287 3.674 3.960 0.002 0.000 0.240 54 G HA3 -0.287 3.674 3.960 0.002 0.000 0.240 54 G C 0.220 175.145 174.900 0.042 0.000 1.010 54 G CA -0.045 45.090 45.100 0.058 0.000 0.618 54 G HN 0.083 nan 8.290 nan 0.000 0.516 55 V N 3.137 123.089 119.914 0.062 0.000 2.585 55 V HA 0.519 4.640 4.120 0.002 0.000 0.296 55 V C 0.645 176.729 176.094 -0.017 0.000 1.035 55 V CA 1.314 63.637 62.300 0.038 0.000 1.084 55 V CB 0.881 32.735 31.823 0.053 0.000 0.953 55 V HN 0.906 nan 8.190 nan 0.000 0.483 56 K N 3.480 123.868 120.400 -0.019 0.000 2.735 56 K HA 0.703 5.024 4.320 0.002 0.000 0.295 56 K C -0.825 175.754 176.600 -0.034 0.000 1.052 56 K CA -0.764 55.492 56.287 -0.051 0.000 0.853 56 K CB 1.414 33.873 32.500 -0.067 0.000 1.535 56 K HN 0.657 nan 8.250 nan 0.000 0.383 57 A N 0.115 122.908 122.820 -0.044 0.000 2.565 57 A HA 0.429 4.750 4.320 0.002 0.000 0.237 57 A C 1.270 178.842 177.584 -0.020 0.000 1.053 57 A CA 1.635 53.655 52.037 -0.028 0.000 0.755 57 A CB -1.106 17.873 19.000 -0.035 0.000 0.980 57 A HN 1.614 nan 8.150 nan 0.000 0.506 58 G N 1.368 110.160 108.800 -0.013 0.000 2.397 58 G HA2 -0.211 3.750 3.960 0.002 0.000 0.211 58 G HA3 -0.211 3.750 3.960 0.002 0.000 0.211 58 G C 0.527 175.423 174.900 -0.006 0.000 1.077 58 G CA 0.095 45.190 45.100 -0.010 0.000 0.649 58 G HN 2.009 nan 8.290 nan 0.000 0.511 59 I N 1.278 121.846 120.570 -0.002 0.000 2.754 59 I HA 0.590 4.761 4.170 0.002 0.000 0.285 59 I C -2.128 173.992 176.117 0.005 0.000 1.166 59 I CA -1.749 59.556 61.300 0.007 0.000 1.417 59 I CB 0.773 38.783 38.000 0.017 0.000 1.382 59 I HN 0.007 nan 8.210 nan 0.000 0.588 60 P HA 0.152 nan 4.420 nan 0.000 0.269 60 P C 0.515 177.819 177.300 0.007 0.000 1.215 60 P CA 0.060 63.169 63.100 0.014 0.000 0.780 60 P CB 0.683 32.413 31.700 0.050 0.000 0.898 61 I N 1.554 122.105 120.570 -0.032 0.000 2.439 61 I HA -0.171 4.000 4.170 0.002 0.000 0.251 61 I C 2.097 178.199 176.117 -0.025 0.000 1.139 61 I CA 1.130 62.403 61.300 -0.045 0.000 1.438 61 I CB -0.345 37.560 38.000 -0.159 0.000 1.085 61 I HN 0.228 nan 8.210 nan 0.000 0.427 62 V N -1.327 118.599 119.914 0.021 0.000 2.453 62 V HA -0.161 3.960 4.120 0.002 0.000 0.247 62 V C 2.077 178.190 176.094 0.033 0.000 1.048 62 V CA 1.611 63.934 62.300 0.039 0.000 1.049 62 V CB -0.575 31.321 31.823 0.122 0.000 0.672 62 V HN 0.235 nan 8.190 nan 0.000 0.457 63 E N 0.642 120.869 120.200 0.044 0.000 2.478 63 E HA 0.208 4.559 4.350 0.002 0.000 0.198 63 E C 1.948 178.580 176.600 0.054 0.000 1.046 63 E CA 1.064 57.490 56.400 0.043 0.000 0.870 63 E CB -0.162 29.562 29.700 0.040 0.000 0.818 63 E HN 0.796 nan 8.360 nan 0.000 0.527 64 A N 0.155 123.016 122.820 0.069 0.000 1.924 64 A HA 0.010 4.331 4.320 0.002 0.000 0.211 64 A C 1.741 179.427 177.584 0.170 0.000 1.198 64 A CA 0.499 52.618 52.037 0.137 0.000 0.657 64 A CB 0.054 19.184 19.000 0.217 0.000 0.852 64 A HN 0.047 nan 8.150 nan 0.000 0.454 65 K N 0.238 120.674 120.400 0.060 0.000 2.283 65 K HA -0.055 4.266 4.320 0.002 0.000 0.202 65 K C 1.745 178.369 176.600 0.040 0.000 1.048 65 K CA 1.118 57.413 56.287 0.014 0.000 0.948 65 K CB -0.069 32.327 32.500 -0.173 0.000 0.742 65 K HN 0.337 nan 8.250 nan 0.000 0.458 66 K N 0.731 121.151 120.400 0.033 0.000 2.211 66 K HA -0.019 4.302 4.320 0.002 0.000 0.203 66 K C 1.900 178.514 176.600 0.023 0.000 1.050 66 K CA 0.860 57.161 56.287 0.023 0.000 0.945 66 K CB 0.118 32.631 32.500 0.021 0.000 0.732 66 K HN 0.108 nan 8.250 nan 0.000 0.451 67 I N 0.128 120.722 120.570 0.041 0.000 2.429 67 I HA -0.102 4.069 4.170 0.002 0.000 0.247 67 I C 0.672 176.783 176.117 -0.010 0.000 1.099 67 I CA 0.744 62.056 61.300 0.020 0.000 1.422 67 I CB 0.362 38.392 38.000 0.051 0.000 1.112 67 I HN -0.016 nan 8.210 nan 0.000 0.430 68 L N 2.898 124.154 121.223 0.055 0.000 2.679 68 L HA 0.278 4.619 4.340 0.002 0.000 0.238 68 L C -1.837 175.118 176.870 0.142 0.000 1.330 68 L CA -1.076 53.789 54.840 0.041 0.000 0.935 68 L CB 0.462 42.540 42.059 0.032 0.000 1.243 68 L HN -0.038 nan 8.230 nan 0.000 0.484 69 P HA -0.071 nan 4.420 nan 0.000 0.250 69 P C 0.202 177.572 177.300 0.117 0.000 1.239 69 P CA 0.887 64.045 63.100 0.097 0.000 0.756 69 P CB 0.309 32.029 31.700 0.035 0.000 1.013 70 N N -1.119 117.650 118.700 0.115 0.000 2.118 70 N HA 0.138 4.878 4.740 0.002 0.000 0.226 70 N C 0.332 175.889 175.510 0.078 0.000 1.305 70 N CA -0.162 52.940 53.050 0.086 0.000 0.890 70 N CB 0.873 39.377 38.487 0.028 0.000 1.118 70 N HN 0.062 nan 8.380 nan 0.000 0.511 71 A N 0.817 123.686 122.820 0.083 0.000 2.371 71 A HA 0.414 4.735 4.320 0.002 0.000 0.257 71 A C 0.506 178.005 177.584 -0.141 0.000 1.089 71 A CA -0.216 51.760 52.037 -0.102 0.000 0.794 71 A CB 0.542 19.371 19.000 -0.285 0.000 1.029 71 A HN -0.036 nan 8.150 nan 0.000 0.488 72 V N 2.761 122.591 119.914 -0.141 0.000 2.446 72 V HA 0.054 4.174 4.120 0.002 0.000 0.276 72 V C -0.752 175.249 176.094 -0.155 0.000 1.030 72 V CA 0.476 62.745 62.300 -0.051 0.000 1.033 72 V CB -0.818 30.995 31.823 -0.016 0.000 0.993 72 V HN 0.634 nan 8.190 nan 0.000 0.477 73 Y N 5.730 126.087 120.300 0.096 0.000 2.385 73 Y HA 0.572 5.123 4.550 0.001 0.000 0.341 73 Y C 0.198 176.212 175.900 0.191 0.000 0.965 73 Y CA -0.412 57.782 58.100 0.156 0.000 1.180 73 Y CB 0.969 39.563 38.460 0.224 0.000 1.139 73 Y HN 0.456 nan 8.280 nan 0.000 0.502 74 L N 6.613 127.991 121.223 0.258 0.000 2.331 74 L HA 0.577 4.918 4.340 0.002 0.000 0.275 74 L C -2.314 174.748 176.870 0.320 0.000 1.022 74 L CA -2.298 52.684 54.840 0.236 0.000 0.812 74 L CB 2.052 44.196 42.059 0.142 0.000 1.257 74 L HN 0.357 nan 8.230 nan 0.000 0.435 75 P HA 0.097 nan 4.420 nan 0.000 0.278 75 P C -0.861 176.563 177.300 0.207 0.000 1.238 75 P CA -0.615 62.695 63.100 0.351 0.000 0.794 75 P CB 1.252 33.111 31.700 0.265 0.000 0.955 76 M N 3.923 123.624 119.600 0.168 0.000 2.217 76 M HA 0.091 4.572 4.480 0.002 0.000 0.352 76 M C 0.264 176.570 176.300 0.010 0.000 1.376 76 M CA 0.273 55.657 55.300 0.141 0.000 1.107 76 M CB 0.049 32.710 32.600 0.103 0.000 1.723 76 M HN 0.243 nan 8.290 nan 0.000 0.461 77 R N 4.312 124.713 120.500 -0.166 0.000 3.301 77 R HA 0.136 4.477 4.340 0.002 0.000 0.286 77 R C 0.832 176.526 176.300 -1.011 0.000 1.386 77 R CA -0.260 55.569 56.100 -0.452 0.000 1.607 77 R CB 0.298 30.369 30.300 -0.380 0.000 1.305 77 R HN 0.766 nan 8.270 nan 0.000 0.637 78 K N 1.043 121.084 120.400 -0.598 0.000 2.173 78 K HA -0.238 4.082 4.320 0.002 0.000 0.207 78 K C 1.262 177.630 176.600 -0.387 0.000 1.046 78 K CA 1.465 57.468 56.287 -0.473 0.000 0.929 78 K CB 0.339 32.765 32.500 -0.124 0.000 0.720 78 K HN 0.188 nan 8.250 nan 0.000 0.453 79 E N 0.172 120.188 120.200 -0.307 0.000 2.150 79 E HA -0.098 4.253 4.350 0.002 0.000 0.193 79 E C 1.922 178.406 176.600 -0.193 0.000 0.985 79 E CA 0.602 56.902 56.400 -0.167 0.000 0.814 79 E CB -0.057 29.593 29.700 -0.083 0.000 0.752 79 E HN 0.120 nan 8.360 nan 0.000 0.466 80 V N 0.757 120.451 119.914 -0.366 0.000 2.307 80 V HA -0.253 3.868 4.120 0.002 0.000 0.245 80 V C 1.964 177.979 176.094 -0.133 0.000 1.045 80 V CA 1.648 63.793 62.300 -0.259 0.000 1.024 80 V CB -0.610 31.023 31.823 -0.316 0.000 0.651 80 V HN 0.234 nan 8.190 nan 0.000 0.449 81 Y N 0.104 120.354 120.300 -0.083 0.000 2.293 81 Y HA -0.165 4.386 4.550 0.002 0.000 0.291 81 Y C 2.492 178.510 175.900 0.197 0.000 1.137 81 Y CA 0.999 59.071 58.100 -0.046 0.000 1.202 81 Y CB -1.171 37.208 38.460 -0.135 0.000 0.990 81 Y HN 0.275 nan 8.280 nan 0.000 0.537 82 Q N 0.749 120.683 119.800 0.224 0.000 2.224 82 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 82 Q C 1.713 177.810 176.000 0.162 0.000 0.970 82 Q CA 1.652 57.584 55.803 0.215 0.000 0.865 82 Q CB -0.188 28.620 28.738 0.118 0.000 0.922 82 Q HN 0.589 nan 8.270 nan 0.000 0.445 83 Q N -1.402 118.462 119.800 0.107 0.000 2.354 83 Q HA 0.046 4.387 4.340 0.002 0.000 0.203 83 Q C 1.800 177.856 176.000 0.093 0.000 0.933 83 Q CA 0.783 56.632 55.803 0.077 0.000 0.901 83 Q CB 0.554 29.312 28.738 0.034 0.000 1.007 83 Q HN 0.232 nan 8.270 nan 0.000 0.495 84 V N 0.125 120.123 119.914 0.140 0.000 2.488 84 V HA -0.187 3.934 4.120 0.002 0.000 0.246 84 V C 2.251 178.435 176.094 0.151 0.000 1.046 84 V CA 1.761 64.137 62.300 0.127 0.000 1.053 84 V CB -0.175 31.722 31.823 0.124 0.000 0.679 84 V HN 0.318 nan 8.190 nan 0.000 0.458 85 S N 0.169 116.036 115.700 0.279 0.000 2.356 85 S HA -0.197 4.274 4.470 0.002 0.000 0.223 85 S C 2.250 176.913 174.600 0.105 0.000 1.032 85 S CA 2.135 60.440 58.200 0.175 0.000 1.005 85 S CB -0.294 63.059 63.200 0.255 0.000 0.867 85 S HN 0.609 nan 8.310 nan 0.000 0.449 86 S N 1.617 117.380 115.700 0.107 0.000 2.359 86 S HA -0.060 4.411 4.470 0.002 0.000 0.224 86 S C 2.021 176.652 174.600 0.052 0.000 1.035 86 S CA 1.070 59.314 58.200 0.072 0.000 1.018 86 S CB -0.424 62.812 63.200 0.060 0.000 0.876 86 S HN 0.499 nan 8.310 nan 0.000 0.448 87 R N 0.594 121.120 120.500 0.043 0.000 2.080 87 R HA -0.021 4.320 4.340 0.002 0.000 0.236 87 R C 2.267 178.577 176.300 0.017 0.000 1.137 87 R CA 1.507 57.622 56.100 0.025 0.000 0.943 87 R CB -0.615 29.694 30.300 0.015 0.000 0.846 87 R HN 0.403 nan 8.270 nan 0.000 0.431 88 I N 0.506 121.070 120.570 -0.009 0.000 2.454 88 I HA -0.281 3.890 4.170 0.002 0.000 0.254 88 I C 2.281 178.428 176.117 0.051 0.000 1.156 88 I CA 0.922 62.200 61.300 -0.037 0.000 1.433 88 I CB -0.092 37.762 38.000 -0.245 0.000 1.082 88 I HN 0.194 nan 8.210 nan 0.000 0.432 89 M N -0.192 119.455 119.600 0.078 0.000 2.160 89 M HA -0.057 4.424 4.480 0.002 0.000 0.264 89 M C 1.539 177.884 176.300 0.075 0.000 1.073 89 M CA 1.316 56.673 55.300 0.095 0.000 1.142 89 M CB -1.256 31.398 32.600 0.088 0.000 1.358 89 M HN 0.197 nan 8.290 nan 0.000 0.422 90 N N 1.025 119.759 118.700 0.057 0.000 2.627 90 N HA -0.049 4.692 4.740 0.002 0.000 0.196 90 N C 1.480 177.020 175.510 0.050 0.000 1.268 90 N CA 0.504 53.581 53.050 0.046 0.000 0.904 90 N CB 0.175 38.682 38.487 0.032 0.000 1.016 90 N HN 0.417 nan 8.380 nan 0.000 0.448 91 L N -0.764 120.502 121.223 0.072 0.000 2.609 91 L HA 0.228 4.569 4.340 0.002 0.000 0.230 91 L C 1.558 178.535 176.870 0.178 0.000 1.064 91 L CA 0.147 55.044 54.840 0.096 0.000 0.873 91 L CB 0.225 42.336 42.059 0.087 0.000 1.139 91 L HN -0.019 nan 8.230 nan 0.000 0.490 92 L N -0.285 121.040 121.223 0.171 0.000 2.179 92 L HA -0.033 4.308 4.340 0.002 0.000 0.208 92 L C 2.465 179.469 176.870 0.224 0.000 1.096 92 L CA 0.662 55.643 54.840 0.235 0.000 0.779 92 L CB -0.371 41.764 42.059 0.127 0.000 0.922 92 L HN 0.199 nan 8.230 nan 0.000 0.443 93 R N 0.231 120.805 120.500 0.123 0.000 2.200 93 R HA -0.182 4.159 4.340 0.002 0.000 0.234 93 R C 1.526 177.850 176.300 0.040 0.000 1.127 93 R CA 0.890 57.037 56.100 0.079 0.000 0.989 93 R CB -0.193 30.135 30.300 0.047 0.000 0.869 93 R HN 0.216 nan 8.270 nan 0.000 0.459 94 E N -0.761 119.438 120.200 -0.002 0.000 2.516 94 E HA -0.089 4.262 4.350 0.002 0.000 0.199 94 E C 0.095 176.443 176.600 -0.420 0.000 1.069 94 E CA 0.761 57.037 56.400 -0.207 0.000 0.876 94 E CB 0.128 29.650 29.700 -0.296 0.000 0.843 94 E HN 0.447 nan 8.360 nan 0.000 0.530 95 Y N -1.797 118.515 120.300 0.020 0.000 2.527 95 Y HA 0.382 4.933 4.550 0.002 0.000 0.247 95 Y C 0.148 176.066 175.900 0.029 0.000 1.138 95 Y CA -0.288 57.825 58.100 0.022 0.000 1.228 95 Y CB 1.295 39.768 38.460 0.020 0.000 1.252 95 Y HN -0.159 nan 8.280 nan 0.000 0.531 96 S N -0.203 115.577 115.700 0.134 0.000 2.674 96 S HA 0.102 4.573 4.470 0.002 0.000 0.321 96 S C -0.281 174.364 174.600 0.075 0.000 0.934 96 S CA -0.573 57.686 58.200 0.099 0.000 0.827 96 S CB 0.465 63.737 63.200 0.119 0.000 1.041 96 S HN 0.131 nan 8.310 nan 0.000 0.470 97 E N 2.326 122.557 120.200 0.052 0.000 2.427 97 E HA 0.074 4.424 4.350 0.002 0.000 0.196 97 E C 0.046 176.675 176.600 0.048 0.000 1.028 97 E CA 0.566 56.990 56.400 0.042 0.000 0.864 97 E CB 0.111 29.827 29.700 0.027 0.000 0.813 97 E HN 0.449 nan 8.360 nan 0.000 0.514 98 K N 1.323 121.758 120.400 0.059 0.000 2.222 98 K HA 0.270 4.591 4.320 0.002 0.000 0.243 98 K C 0.074 176.725 176.600 0.085 0.000 1.160 98 K CA -0.118 56.206 56.287 0.062 0.000 1.090 98 K CB 0.332 32.867 32.500 0.058 0.000 1.694 98 K HN 0.100 nan 8.250 nan 0.000 0.361 99 I N 0.070 120.690 120.570 0.084 0.000 2.608 99 I HA 0.279 4.450 4.170 0.002 0.000 0.295 99 I C -1.292 174.889 176.117 0.107 0.000 1.049 99 I CA -0.687 60.676 61.300 0.106 0.000 1.063 99 I CB 2.103 40.159 38.000 0.095 0.000 1.248 99 I HN 0.390 nan 8.210 nan 0.000 0.424 100 E N 7.377 127.670 120.200 0.155 0.000 2.279 100 E HA 0.346 4.697 4.350 0.002 0.000 0.252 100 E C -1.500 175.208 176.600 0.179 0.000 0.894 100 E CA -0.687 55.809 56.400 0.160 0.000 0.785 100 E CB 1.338 31.143 29.700 0.175 0.000 1.237 100 E HN 0.651 nan 8.360 nan 0.000 0.418 101 I N 5.205 125.839 120.570 0.107 0.000 2.278 101 I HA 0.111 4.282 4.170 0.002 0.000 0.300 101 I C 1.218 177.387 176.117 0.088 0.000 1.174 101 I CA 0.119 61.464 61.300 0.073 0.000 1.347 101 I CB 0.762 38.791 38.000 0.048 0.000 1.473 101 I HN 0.731 nan 8.210 nan 0.000 0.595 102 A N 3.509 126.410 122.820 0.135 0.000 1.855 102 A HA -0.062 4.259 4.320 0.002 0.000 0.215 102 A C 1.596 179.221 177.584 0.068 0.000 1.191 102 A CA 1.484 53.607 52.037 0.145 0.000 0.613 102 A CB -0.109 19.049 19.000 0.263 0.000 0.829 102 A HN 0.560 nan 8.150 nan 0.000 0.442 103 S N -2.763 112.948 115.700 0.018 0.000 2.837 103 S HA 0.539 5.010 4.470 0.002 0.000 0.314 103 S C 0.805 175.388 174.600 -0.028 0.000 1.098 103 S CA -0.043 58.153 58.200 -0.006 0.000 0.903 103 S CB 0.881 64.061 63.200 -0.033 0.000 1.310 103 S HN 0.402 nan 8.310 nan 0.000 0.581 104 I N 0.882 121.450 120.570 -0.003 0.000 3.428 104 I HA 0.095 4.266 4.170 0.002 0.000 0.286 104 I C 0.518 176.565 176.117 -0.116 0.000 1.287 104 I CA 1.205 62.531 61.300 0.044 0.000 1.396 104 I CB -0.087 38.036 38.000 0.205 0.000 1.062 104 I HN 0.716 nan 8.210 nan 0.000 0.471 105 D N -0.903 119.312 120.400 -0.308 0.000 2.516 105 D HA 0.080 4.721 4.640 0.002 0.000 0.241 105 D C -0.142 175.514 176.300 -1.074 0.000 1.246 105 D CA -0.142 53.410 54.000 -0.747 0.000 0.808 105 D CB 0.120 40.608 40.800 -0.519 0.000 1.147 105 D HN 0.333 nan 8.370 nan 0.000 0.527 106 E N 0.707 120.546 120.200 -0.602 0.000 2.210 106 E HA 0.709 5.060 4.350 0.002 0.000 0.266 106 E C -1.089 175.283 176.600 -0.380 0.000 0.883 106 E CA -0.976 55.090 56.400 -0.557 0.000 0.761 106 E CB 2.494 32.117 29.700 -0.129 0.000 1.156 106 E HN 0.244 nan 8.360 nan 0.000 0.412 107 A N 2.797 125.311 122.820 -0.509 0.000 2.515 107 A HA 0.645 4.966 4.320 0.002 0.000 0.298 107 A C -1.879 175.588 177.584 -0.195 0.000 1.059 107 A CA -0.622 51.282 52.037 -0.222 0.000 0.698 107 A CB 0.899 19.793 19.000 -0.175 0.000 1.289 107 A HN 0.576 nan 8.150 nan 0.000 0.404 108 Y N 0.474 120.853 120.300 0.132 0.000 2.364 108 Y HA 0.626 5.177 4.550 0.002 0.000 0.340 108 Y C -0.436 175.524 175.900 0.099 0.000 0.975 108 Y CA -0.440 57.768 58.100 0.181 0.000 1.089 108 Y CB 2.027 40.590 38.460 0.172 0.000 1.192 108 Y HN 0.516 nan 8.280 nan 0.000 0.454 109 L N 3.757 125.125 121.223 0.243 0.000 2.349 109 L HA 0.325 4.666 4.340 0.002 0.000 0.278 109 L C -0.618 176.351 176.870 0.165 0.000 0.996 109 L CA -0.525 54.414 54.840 0.165 0.000 0.825 109 L CB 1.377 43.503 42.059 0.112 0.000 1.243 109 L HN 0.556 nan 8.230 nan 0.000 0.412 110 D N 4.373 124.855 120.400 0.137 0.000 2.339 110 D HA 0.273 4.914 4.640 0.002 0.000 0.241 110 D C -0.236 176.125 176.300 0.103 0.000 1.183 110 D CA -0.241 53.827 54.000 0.114 0.000 0.859 110 D CB 1.032 41.883 40.800 0.084 0.000 1.067 110 D HN 0.379 nan 8.370 nan 0.000 0.484 111 I N 0.877 121.511 120.570 0.107 0.000 3.064 111 I HA 0.257 4.428 4.170 0.002 0.000 0.340 111 I C 0.775 176.944 176.117 0.086 0.000 1.405 111 I CA -0.595 60.765 61.300 0.100 0.000 0.912 111 I CB 0.573 38.639 38.000 0.110 0.000 1.993 111 I HN -0.025 nan 8.210 nan 0.000 0.547 112 S N 0.921 116.664 115.700 0.071 0.000 2.562 112 S HA 0.009 4.480 4.470 0.002 0.000 0.221 112 S C 0.754 175.380 174.600 0.043 0.000 0.975 112 S CA 0.987 59.218 58.200 0.053 0.000 0.918 112 S CB -0.075 63.152 63.200 0.044 0.000 0.772 112 S HN 0.694 nan 8.310 nan 0.000 0.531 113 D N 0.923 121.353 120.400 0.051 0.000 3.161 113 D HA 0.096 4.737 4.640 0.002 0.000 0.287 113 D C 1.520 177.847 176.300 0.045 0.000 1.343 113 D CA 0.084 54.109 54.000 0.041 0.000 1.070 113 D CB -0.346 40.476 40.800 0.037 0.000 1.188 113 D HN -0.137 nan 8.370 nan 0.000 0.409 114 K N 0.534 120.967 120.400 0.055 0.000 2.351 114 K HA -0.110 4.211 4.320 0.002 0.000 0.204 114 K C 0.284 176.923 176.600 0.065 0.000 1.041 114 K CA 0.781 57.106 56.287 0.064 0.000 0.935 114 K CB -0.613 31.942 32.500 0.092 0.000 0.734 114 K HN 0.198 nan 8.250 nan 0.000 0.486 115 V N 0.489 120.441 119.914 0.062 0.000 3.078 115 V HA 0.205 4.326 4.120 0.002 0.000 0.311 115 V C 1.239 177.358 176.094 0.042 0.000 1.138 115 V CA -1.046 61.290 62.300 0.061 0.000 1.007 115 V CB 2.463 34.336 31.823 0.083 0.000 1.045 115 V HN -0.036 nan 8.190 nan 0.000 0.432 116 R N 2.186 122.708 120.500 0.037 0.000 2.147 116 R HA -0.033 4.308 4.340 0.002 0.000 0.225 116 R C -0.110 176.186 176.300 -0.007 0.000 1.120 116 R CA 1.976 58.088 56.100 0.020 0.000 0.891 116 R CB -0.547 29.775 30.300 0.037 0.000 0.822 116 R HN 1.002 nan 8.270 nan 0.000 0.433 117 D N -4.313 116.089 120.400 0.003 0.000 2.804 117 D HA 0.049 4.689 4.640 0.002 0.000 0.309 117 D C 0.675 177.021 176.300 0.076 0.000 1.311 117 D CA -0.692 53.274 54.000 -0.057 0.000 0.765 117 D CB -0.272 40.468 40.800 -0.100 0.000 1.293 117 D HN 0.061 nan 8.370 nan 0.000 0.434 118 Y N -0.095 120.232 120.300 0.045 0.000 1.929 118 Y HA -0.357 4.194 4.550 0.001 0.000 0.247 118 Y C 2.373 178.322 175.900 0.082 0.000 1.176 118 Y CA 1.702 59.839 58.100 0.062 0.000 1.075 118 Y CB -0.388 38.092 38.460 0.033 0.000 0.907 118 Y HN 0.240 nan 8.280 nan 0.000 0.499 119 R N -0.141 120.493 120.500 0.223 0.000 2.198 119 R HA -0.234 4.107 4.340 0.002 0.000 0.258 119 R C 1.860 178.260 176.300 0.167 0.000 1.173 119 R CA 1.874 58.048 56.100 0.123 0.000 0.991 119 R CB -0.504 29.833 30.300 0.061 0.000 0.879 119 R HN 0.400 nan 8.270 nan 0.000 0.460 120 E N -0.195 120.099 120.200 0.157 0.000 2.099 120 E HA 0.151 4.502 4.350 0.002 0.000 0.191 120 E C 1.808 178.504 176.600 0.159 0.000 0.962 120 E CA 1.181 57.664 56.400 0.138 0.000 0.826 120 E CB -0.365 29.392 29.700 0.095 0.000 0.788 120 E HN 0.174 nan 8.360 nan 0.000 0.461 121 A N 0.080 123.010 122.820 0.184 0.000 1.940 121 A HA -0.212 4.109 4.320 0.002 0.000 0.219 121 A C 2.264 179.941 177.584 0.157 0.000 1.176 121 A CA 1.716 53.855 52.037 0.171 0.000 0.631 121 A CB -1.091 18.047 19.000 0.229 0.000 0.814 121 A HN 0.507 nan 8.150 nan 0.000 0.446 122 Y N 1.155 121.497 120.300 0.071 0.000 2.145 122 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 122 Y C 2.199 178.109 175.900 0.017 0.000 1.145 122 Y CA 2.155 60.272 58.100 0.029 0.000 1.148 122 Y CB -0.209 38.267 38.460 0.027 0.000 0.981 122 Y HN 0.319 nan 8.280 nan 0.000 0.507 123 N N 0.325 119.152 118.700 0.211 0.000 2.453 123 N HA -0.131 4.609 4.740 0.002 0.000 0.183 123 N C 1.573 177.090 175.510 0.012 0.000 1.041 123 N CA 0.993 54.105 53.050 0.103 0.000 0.900 123 N CB -0.173 38.395 38.487 0.136 0.000 0.961 123 N HN 0.378 nan 8.380 nan 0.000 0.443 124 L N 0.239 121.469 121.223 0.013 0.000 2.446 124 L HA 0.231 4.572 4.340 0.002 0.000 0.219 124 L C 1.922 178.716 176.870 -0.127 0.000 1.116 124 L CA 0.852 55.683 54.840 -0.015 0.000 0.844 124 L CB -0.646 41.438 42.059 0.041 0.000 0.970 124 L HN -0.022 nan 8.230 nan 0.000 0.457 125 G N -0.604 108.101 108.800 -0.158 0.000 2.464 125 G HA2 -0.099 3.862 3.960 0.002 0.000 0.217 125 G HA3 -0.099 3.862 3.960 0.002 0.000 0.217 125 G C 1.431 176.169 174.900 -0.270 0.000 1.138 125 G CA 0.624 45.582 45.100 -0.236 0.000 0.793 125 G HN 0.393 nan 8.290 nan 0.000 0.539 126 L N -0.154 120.910 121.223 -0.265 0.000 2.209 126 L HA 0.115 4.456 4.340 0.002 0.000 0.207 126 L C 2.666 179.458 176.870 -0.130 0.000 1.094 126 L CA 0.606 55.324 54.840 -0.202 0.000 0.790 126 L CB -0.369 41.587 42.059 -0.171 0.000 0.932 126 L HN 0.243 nan 8.230 nan 0.000 0.447 127 E N 0.753 120.887 120.200 -0.111 0.000 2.072 127 E HA -0.185 4.166 4.350 0.002 0.000 0.191 127 E C 2.300 178.813 176.600 -0.146 0.000 0.985 127 E CA 1.172 57.534 56.400 -0.063 0.000 0.801 127 E CB 0.012 29.724 29.700 0.021 0.000 0.750 127 E HN 0.468 nan 8.360 nan 0.000 0.452 128 I N 1.055 121.428 120.570 -0.328 0.000 2.163 128 I HA -0.278 3.893 4.170 0.002 0.000 0.240 128 I C 2.434 178.427 176.117 -0.206 0.000 1.081 128 I CA 1.147 62.189 61.300 -0.429 0.000 1.353 128 I CB -0.276 37.404 38.000 -0.533 0.000 1.054 128 I HN 0.019 nan 8.210 nan 0.000 0.407 129 K N 0.615 120.909 120.400 -0.176 0.000 2.020 129 K HA -0.245 4.075 4.320 0.002 0.000 0.212 129 K C 2.082 178.633 176.600 -0.081 0.000 1.050 129 K CA 1.813 58.028 56.287 -0.120 0.000 0.929 129 K CB -0.296 32.128 32.500 -0.127 0.000 0.714 129 K HN 0.282 nan 8.250 nan 0.000 0.443 130 N N 1.118 119.774 118.700 -0.072 0.000 2.188 130 N HA -0.163 4.578 4.740 0.002 0.000 0.184 130 N C 1.720 177.218 175.510 -0.020 0.000 1.018 130 N CA 1.157 54.183 53.050 -0.040 0.000 0.858 130 N CB 0.100 38.570 38.487 -0.029 0.000 0.989 130 N HN 0.078 nan 8.380 nan 0.000 0.426 131 K N 1.116 121.510 120.400 -0.011 0.000 2.097 131 K HA 0.029 4.350 4.320 0.002 0.000 0.205 131 K C 2.008 178.614 176.600 0.010 0.000 1.050 131 K CA 0.918 57.222 56.287 0.029 0.000 0.938 131 K CB -0.253 32.307 32.500 0.100 0.000 0.718 131 K HN 0.152 nan 8.250 nan 0.000 0.442 132 I N 0.328 120.888 120.570 -0.018 0.000 2.315 132 I HA -0.190 3.981 4.170 0.002 0.000 0.248 132 I C 2.059 178.151 176.117 -0.043 0.000 1.117 132 I CA 0.557 61.836 61.300 -0.034 0.000 1.404 132 I CB -0.119 37.851 38.000 -0.049 0.000 1.071 132 I HN 0.220 nan 8.210 nan 0.000 0.419 133 L N 0.553 121.753 121.223 -0.038 0.000 2.072 133 L HA -0.167 4.173 4.340 0.002 0.000 0.205 133 L C 2.428 179.284 176.870 -0.024 0.000 1.079 133 L CA 1.839 56.659 54.840 -0.035 0.000 0.752 133 L CB -0.630 41.410 42.059 -0.032 0.000 0.906 133 L HN 0.140 nan 8.230 nan 0.000 0.436 134 E N -0.026 120.165 120.200 -0.015 0.000 2.015 134 E HA -0.192 4.159 4.350 0.002 0.000 0.191 134 E C 2.107 178.703 176.600 -0.006 0.000 0.991 134 E CA 1.157 57.554 56.400 -0.007 0.000 0.802 134 E CB 0.002 29.703 29.700 0.002 0.000 0.759 134 E HN 0.320 nan 8.360 nan 0.000 0.447 135 K N 0.384 120.782 120.400 -0.004 0.000 2.057 135 K HA -0.101 4.220 4.320 0.002 0.000 0.207 135 K C 1.754 178.346 176.600 -0.014 0.000 1.049 135 K CA 1.059 57.344 56.287 -0.003 0.000 0.931 135 K CB 0.061 32.564 32.500 0.006 0.000 0.714 135 K HN 0.129 nan 8.250 nan 0.000 0.440 136 E N -0.075 120.108 120.200 -0.029 0.000 2.562 136 E HA 0.066 4.417 4.350 0.002 0.000 0.214 136 E C -0.229 176.343 176.600 -0.047 0.000 0.979 136 E CA -0.053 56.322 56.400 -0.042 0.000 1.002 136 E CB 0.746 30.407 29.700 -0.065 0.000 1.048 136 E HN 0.100 nan 8.360 nan 0.000 0.488 137 K N 0.387 120.762 120.400 -0.041 0.000 3.341 137 K HA -0.164 4.157 4.320 0.002 0.000 0.305 137 K C 0.097 176.665 176.600 -0.055 0.000 1.270 137 K CA 0.584 56.849 56.287 -0.038 0.000 0.897 137 K CB -1.563 30.920 32.500 -0.028 0.000 1.264 137 K HN 0.152 nan 8.250 nan 0.000 0.468 138 I N 2.127 122.651 120.570 -0.076 0.000 2.359 138 I HA 0.130 4.301 4.170 0.002 0.000 0.294 138 I C 1.139 177.211 176.117 -0.074 0.000 0.987 138 I CA -0.188 61.054 61.300 -0.097 0.000 1.225 138 I CB 1.527 39.436 38.000 -0.153 0.000 1.366 138 I HN 0.054 nan 8.210 nan 0.000 0.466 139 T N 4.175 118.686 114.554 -0.070 0.000 2.799 139 T HA 0.679 5.030 4.350 0.002 0.000 0.286 139 T C -0.142 174.544 174.700 -0.024 0.000 0.973 139 T CA -0.659 61.413 62.100 -0.046 0.000 1.035 139 T CB 1.567 70.415 68.868 -0.034 0.000 0.932 139 T HN 0.494 nan 8.240 nan 0.000 0.469 140 V N -0.079 119.828 119.914 -0.012 0.000 3.040 140 V HA 0.837 4.958 4.120 0.002 0.000 0.312 140 V C -0.331 175.722 176.094 -0.068 0.000 1.115 140 V CA -0.835 61.465 62.300 -0.001 0.000 0.998 140 V CB 1.876 33.748 31.823 0.083 0.000 1.042 140 V HN 0.963 nan 8.190 nan 0.000 0.433 141 T N 2.224 116.717 114.554 -0.102 0.000 2.928 141 T HA 0.731 5.082 4.350 0.002 0.000 0.284 141 T C -0.532 174.071 174.700 -0.162 0.000 1.008 141 T CA -0.345 61.692 62.100 -0.105 0.000 1.057 141 T CB 1.582 70.411 68.868 -0.065 0.000 1.018 141 T HN 0.789 nan 8.240 nan 0.000 0.493 142 V N 1.389 121.227 119.914 -0.127 0.000 2.656 142 V HA 0.787 4.908 4.120 0.002 0.000 0.307 142 V C 0.377 176.450 176.094 -0.034 0.000 1.051 142 V CA -0.741 61.481 62.300 -0.129 0.000 0.893 142 V CB 2.056 33.786 31.823 -0.154 0.000 0.999 142 V HN 1.042 nan 8.190 nan 0.000 0.426 143 G N 3.992 112.819 108.800 0.045 0.000 2.513 143 G HA2 0.809 4.770 3.960 0.002 0.000 0.317 143 G HA3 0.809 4.770 3.960 0.002 0.000 0.317 143 G C -1.312 173.664 174.900 0.128 0.000 1.277 143 G CA -0.478 44.695 45.100 0.123 0.000 0.955 143 G HN 0.579 nan 8.290 nan 0.000 0.484 144 I N 1.180 121.803 120.570 0.088 0.000 2.534 144 I HA 0.603 4.774 4.170 0.002 0.000 0.288 144 I C -0.098 176.053 176.117 0.057 0.000 1.077 144 I CA -0.382 60.973 61.300 0.091 0.000 1.051 144 I CB 2.326 40.362 38.000 0.060 0.000 1.234 144 I HN 0.567 nan 8.210 nan 0.000 0.425 145 S N 3.098 118.890 115.700 0.153 0.000 2.703 145 S HA 0.290 4.761 4.470 0.002 0.000 0.273 145 S C 0.345 175.094 174.600 0.250 0.000 1.178 145 S CA -0.546 57.759 58.200 0.174 0.000 0.838 145 S CB 1.586 64.900 63.200 0.190 0.000 1.178 145 S HN 0.614 nan 8.310 nan 0.000 0.494 146 K N 1.379 121.915 120.400 0.228 0.000 2.113 146 K HA -0.064 4.257 4.320 0.002 0.000 0.208 146 K C 0.622 177.351 176.600 0.215 0.000 1.047 146 K CA 2.562 58.966 56.287 0.195 0.000 0.928 146 K CB -0.377 32.198 32.500 0.125 0.000 0.716 146 K HN 0.615 nan 8.250 nan 0.000 0.446 147 N N -2.804 116.071 118.700 0.292 0.000 3.439 147 N HA 0.224 4.965 4.740 0.002 0.000 0.343 147 N C 0.052 175.701 175.510 0.233 0.000 1.597 147 N CA -0.739 52.478 53.050 0.280 0.000 0.733 147 N CB 0.513 39.254 38.487 0.422 0.000 1.973 147 N HN -0.237 nan 8.380 nan 0.000 0.646 148 K N -0.463 120.031 120.400 0.156 0.000 2.021 148 K HA 0.087 4.408 4.320 0.002 0.000 0.205 148 K C 1.639 178.221 176.600 -0.030 0.000 1.047 148 K CA 1.109 57.398 56.287 0.003 0.000 0.943 148 K CB -0.469 31.767 32.500 -0.440 0.000 0.725 148 K HN 0.249 nan 8.250 nan 0.000 0.439 149 V N 1.312 121.114 119.914 -0.188 0.000 2.278 149 V HA -0.282 3.839 4.120 0.002 0.000 0.251 149 V C 2.049 177.870 176.094 -0.456 0.000 1.062 149 V CA 1.962 63.992 62.300 -0.449 0.000 1.038 149 V CB -0.577 30.711 31.823 -0.893 0.000 0.646 149 V HN 0.199 nan 8.190 nan 0.000 0.447 150 F N 0.076 119.982 119.950 -0.074 0.000 2.234 150 F HA 0.063 4.591 4.527 0.000 0.000 0.296 150 F C 2.391 178.188 175.800 -0.004 0.000 1.089 150 F CA 0.968 58.945 58.000 -0.038 0.000 1.343 150 F CB -0.713 38.280 39.000 -0.011 0.000 1.040 150 F HN 0.071 nan 8.300 nan 0.000 0.498 151 A N 0.398 123.326 122.820 0.180 0.000 1.877 151 A HA -0.258 4.063 4.320 0.002 0.000 0.216 151 A C 2.208 179.843 177.584 0.083 0.000 1.186 151 A CA 2.017 54.162 52.037 0.181 0.000 0.620 151 A CB -0.749 18.416 19.000 0.274 0.000 0.822 151 A HN 0.357 nan 8.150 nan 0.000 0.443 152 K N -0.384 119.908 120.400 -0.180 0.000 2.097 152 K HA -0.041 4.280 4.320 0.002 0.000 0.205 152 K C 1.780 178.300 176.600 -0.134 0.000 1.050 152 K CA 1.375 57.353 56.287 -0.515 0.000 0.938 152 K CB -0.284 31.784 32.500 -0.721 0.000 0.718 152 K HN 0.504 nan 8.250 nan 0.000 0.442 153 I N 1.012 121.530 120.570 -0.086 0.000 2.252 153 I HA -0.220 3.951 4.170 0.002 0.000 0.245 153 I C 2.488 178.632 176.117 0.045 0.000 1.102 153 I CA 1.012 62.296 61.300 -0.027 0.000 1.385 153 I CB -0.371 37.612 38.000 -0.029 0.000 1.064 153 I HN 0.262 nan 8.210 nan 0.000 0.414 154 A N 0.963 123.832 122.820 0.081 0.000 1.917 154 A HA -0.260 4.061 4.320 0.002 0.000 0.219 154 A C 2.547 180.181 177.584 0.082 0.000 1.182 154 A CA 2.039 54.126 52.037 0.083 0.000 0.633 154 A CB -0.954 18.100 19.000 0.089 0.000 0.819 154 A HN 0.448 nan 8.150 nan 0.000 0.448 155 A N -0.462 122.435 122.820 0.129 0.000 2.032 155 A HA -0.153 4.168 4.320 0.002 0.000 0.221 155 A C 0.862 178.497 177.584 0.086 0.000 1.165 155 A CA 1.369 53.487 52.037 0.135 0.000 0.645 155 A CB -0.564 18.613 19.000 0.296 0.000 0.807 155 A HN 0.438 nan 8.150 nan 0.000 0.453 156 D N 0.619 121.064 120.400 0.075 0.000 2.367 156 D HA 0.260 4.901 4.640 0.002 0.000 0.255 156 D C 0.072 176.397 176.300 0.042 0.000 1.300 156 D CA 0.677 54.708 54.000 0.052 0.000 0.959 156 D CB -0.022 40.798 40.800 0.034 0.000 1.064 156 D HN 0.283 nan 8.370 nan 0.000 0.509 157 M N 1.863 121.488 119.600 0.042 0.000 3.592 157 M HA -0.199 4.282 4.480 0.002 0.000 0.168 157 M C -0.481 175.833 176.300 0.022 0.000 1.409 157 M CA 0.208 55.527 55.300 0.031 0.000 0.949 157 M CB -1.523 31.093 32.600 0.026 0.000 1.330 157 M HN 0.497 nan 8.290 nan 0.000 0.531 158 A N 0.971 123.801 122.820 0.016 0.000 2.691 158 A HA 0.174 4.494 4.320 0.002 0.000 0.185 158 A C 0.237 177.815 177.584 -0.011 0.000 1.435 158 A CA -0.024 52.016 52.037 0.005 0.000 1.075 158 A CB 0.565 19.573 19.000 0.013 0.000 1.297 158 A HN 0.444 nan 8.150 nan 0.000 0.502 159 K N 2.409 122.811 120.400 0.004 0.000 2.201 159 K HA 0.476 4.797 4.320 0.002 0.000 0.278 159 K C -2.507 174.081 176.600 -0.020 0.000 1.027 159 K CA -1.787 54.507 56.287 0.012 0.000 0.909 159 K CB 1.330 33.870 32.500 0.068 0.000 1.062 159 K HN 0.236 nan 8.250 nan 0.000 0.465 160 P HA 0.089 nan 4.420 nan 0.000 0.279 160 P C -0.868 176.364 177.300 -0.114 0.000 1.276 160 P CA -0.395 62.611 63.100 -0.157 0.000 0.801 160 P CB 0.348 31.744 31.700 -0.506 0.000 1.127 161 N N -1.248 117.409 118.700 -0.073 0.000 2.702 161 N HA -0.162 4.579 4.740 0.002 0.000 0.261 161 N C -0.074 175.400 175.510 -0.060 0.000 0.965 161 N CA 1.230 54.244 53.050 -0.060 0.000 0.795 161 N CB -1.240 37.215 38.487 -0.053 0.000 0.909 161 N HN 0.751 nan 8.380 nan 0.000 0.546 162 G N -0.423 108.343 108.800 -0.057 0.000 3.105 162 G HA2 0.795 4.756 3.960 0.002 0.000 0.277 162 G HA3 0.795 4.756 3.960 0.002 0.000 0.277 162 G C -1.044 173.821 174.900 -0.059 0.000 1.375 162 G CA -0.466 44.606 45.100 -0.047 0.000 0.962 162 G HN 0.502 nan 8.290 nan 0.000 0.541 163 I N -0.896 119.650 120.570 -0.041 0.000 2.787 163 I HA 0.722 4.893 4.170 0.002 0.000 0.294 163 I C -1.669 174.469 176.117 0.036 0.000 1.365 163 I CA -0.875 60.391 61.300 -0.058 0.000 1.029 163 I CB 2.250 40.131 38.000 -0.198 0.000 1.313 163 I HN 0.596 nan 8.210 nan 0.000 0.431 164 K N 6.033 126.462 120.400 0.048 0.000 2.557 164 K HA 0.615 4.936 4.320 0.002 0.000 0.257 164 K C -2.291 174.338 176.600 0.048 0.000 0.933 164 K CA -0.596 55.737 56.287 0.077 0.000 0.820 164 K CB 2.370 34.896 32.500 0.043 0.000 1.330 164 K HN 0.425 nan 8.250 nan 0.000 0.432 165 V N 5.171 125.092 119.914 0.012 0.000 2.547 165 V HA 0.486 4.607 4.120 0.002 0.000 0.299 165 V C -0.179 175.801 176.094 -0.190 0.000 1.040 165 V CA -0.725 61.490 62.300 -0.142 0.000 0.913 165 V CB 1.623 33.280 31.823 -0.277 0.000 0.992 165 V HN 0.684 nan 8.190 nan 0.000 0.449 166 I N 5.175 125.613 120.570 -0.219 0.000 2.428 166 I HA 0.269 4.440 4.170 0.002 0.000 0.279 166 I C -0.225 175.768 176.117 -0.207 0.000 1.040 166 I CA -0.596 60.614 61.300 -0.150 0.000 1.171 166 I CB 1.147 39.126 38.000 -0.034 0.000 1.312 166 I HN 0.721 nan 8.210 nan 0.000 0.470 167 D N 3.912 124.203 120.400 -0.181 0.000 2.372 167 D HA 0.003 4.644 4.640 0.002 0.000 0.243 167 D C 0.488 176.822 176.300 0.056 0.000 1.121 167 D CA -0.245 53.803 54.000 0.081 0.000 0.898 167 D CB 1.243 42.153 40.800 0.185 0.000 1.202 167 D HN 0.420 nan 8.370 nan 0.000 0.428 168 D N 0.760 121.230 120.400 0.117 0.000 2.200 168 D HA -0.309 4.332 4.640 0.002 0.000 0.192 168 D C 1.778 178.043 176.300 -0.058 0.000 1.008 168 D CA 2.437 56.431 54.000 -0.010 0.000 0.872 168 D CB -0.148 40.655 40.800 0.005 0.000 0.923 168 D HN 0.822 nan 8.370 nan 0.000 0.447 169 E N 0.506 120.692 120.200 -0.023 0.000 2.274 169 E HA -0.195 4.156 4.350 0.002 0.000 0.194 169 E C 1.777 178.345 176.600 -0.054 0.000 0.996 169 E CA 0.906 57.285 56.400 -0.036 0.000 0.840 169 E CB -0.072 29.619 29.700 -0.016 0.000 0.772 169 E HN 0.242 nan 8.360 nan 0.000 0.491 170 E N 1.049 121.212 120.200 -0.062 0.000 2.152 170 E HA -0.091 4.260 4.350 0.002 0.000 0.192 170 E C 1.970 178.499 176.600 -0.117 0.000 0.983 170 E CA 0.885 57.244 56.400 -0.069 0.000 0.818 170 E CB 0.098 29.760 29.700 -0.063 0.000 0.758 170 E HN 0.168 nan 8.360 nan 0.000 0.467 171 V N 1.182 120.968 119.914 -0.213 0.000 2.255 171 V HA -0.270 3.851 4.120 0.002 0.000 0.247 171 V C 1.784 177.737 176.094 -0.235 0.000 1.051 171 V CA 2.135 64.187 62.300 -0.414 0.000 1.018 171 V CB -0.397 31.038 31.823 -0.647 0.000 0.641 171 V HN 0.238 nan 8.190 nan 0.000 0.445 172 K N -0.505 119.804 120.400 -0.152 0.000 2.611 172 K HA -0.042 4.279 4.320 0.002 0.000 0.193 172 K C 2.002 178.576 176.600 -0.044 0.000 1.026 172 K CA 0.323 56.563 56.287 -0.079 0.000 1.063 172 K CB -0.056 32.407 32.500 -0.061 0.000 0.839 172 K HN 0.370 nan 8.250 nan 0.000 0.505 173 R N 0.360 120.834 120.500 -0.044 0.000 2.164 173 R HA 0.125 4.466 4.340 0.002 0.000 0.198 173 R C 1.766 178.066 176.300 0.001 0.000 1.028 173 R CA 0.186 56.275 56.100 -0.019 0.000 1.083 173 R CB 0.200 30.487 30.300 -0.022 0.000 1.026 173 R HN 0.072 nan 8.270 nan 0.000 0.514 174 L N 0.891 122.122 121.223 0.013 0.000 2.109 174 L HA -0.020 4.321 4.340 0.002 0.000 0.207 174 L C 2.174 179.086 176.870 0.070 0.000 1.086 174 L CA 0.872 55.745 54.840 0.056 0.000 0.760 174 L CB -0.247 41.883 42.059 0.118 0.000 0.910 174 L HN 0.209 nan 8.230 nan 0.000 0.437 175 I N 0.165 120.778 120.570 0.072 0.000 2.800 175 I HA -0.278 3.893 4.170 0.002 0.000 0.266 175 I C 2.533 178.671 176.117 0.035 0.000 1.249 175 I CA 1.265 62.608 61.300 0.071 0.000 1.458 175 I CB -0.267 37.765 38.000 0.053 0.000 1.093 175 I HN 0.366 nan 8.210 nan 0.000 0.466 176 R N 0.040 120.554 120.500 0.024 0.000 2.507 176 R HA 0.094 4.435 4.340 0.002 0.000 0.230 176 R C 1.574 177.881 176.300 0.013 0.000 0.897 176 R CA 0.155 56.263 56.100 0.014 0.000 1.006 176 R CB 0.401 30.705 30.300 0.007 0.000 1.341 176 R HN 0.197 nan 8.270 nan 0.000 0.604 177 E N 0.539 120.749 120.200 0.016 0.000 2.134 177 E HA 0.051 4.402 4.350 0.002 0.000 0.194 177 E C -0.146 176.463 176.600 0.016 0.000 0.937 177 E CA -0.230 56.178 56.400 0.013 0.000 0.874 177 E CB 0.086 29.793 29.700 0.011 0.000 0.853 177 E HN 0.017 nan 8.360 nan 0.000 0.471 178 L N 2.851 124.089 121.223 0.025 0.000 2.628 178 L HA -0.075 4.266 4.340 0.002 0.000 0.292 178 L C -0.369 176.508 176.870 0.011 0.000 1.250 178 L CA 0.612 55.465 54.840 0.023 0.000 0.892 178 L CB 0.223 42.306 42.059 0.039 0.000 1.138 178 L HN -0.067 nan 8.230 nan 0.000 0.502 179 D N 3.084 123.487 120.400 0.005 0.000 2.351 179 D HA 0.061 4.702 4.640 0.002 0.000 0.251 179 D C 1.224 177.520 176.300 -0.007 0.000 1.137 179 D CA -0.010 53.990 54.000 -0.000 0.000 0.879 179 D CB 0.794 41.594 40.800 -0.001 0.000 1.181 179 D HN 0.605 nan 8.370 nan 0.000 0.448 180 I N 3.627 124.193 120.570 -0.007 0.000 2.502 180 I HA -0.216 3.955 4.170 0.002 0.000 0.258 180 I C 1.789 177.899 176.117 -0.013 0.000 1.172 180 I CA 1.385 62.678 61.300 -0.012 0.000 1.430 180 I CB -0.094 37.902 38.000 -0.006 0.000 1.086 180 I HN 0.530 nan 8.210 nan 0.000 0.440 181 A N -0.918 121.896 122.820 -0.010 0.000 2.067 181 A HA -0.091 4.230 4.320 0.002 0.000 0.217 181 A C 1.542 179.116 177.584 -0.016 0.000 1.156 181 A CA 1.367 53.397 52.037 -0.011 0.000 0.683 181 A CB -0.555 18.440 19.000 -0.009 0.000 0.808 181 A HN 0.459 nan 8.150 nan 0.000 0.455 182 D N -0.621 119.768 120.400 -0.018 0.000 2.395 182 D HA 0.277 4.918 4.640 0.002 0.000 0.226 182 D C -0.581 175.695 176.300 -0.041 0.000 1.146 182 D CA 0.168 54.155 54.000 -0.022 0.000 0.830 182 D CB 0.549 41.342 40.800 -0.013 0.000 0.958 182 D HN 0.095 nan 8.370 nan 0.000 0.501 183 V N 1.814 121.700 119.914 -0.047 0.000 2.370 183 V HA 0.277 4.398 4.120 0.002 0.000 0.283 183 V C -2.061 174.002 176.094 -0.052 0.000 1.023 183 V CA -2.184 60.070 62.300 -0.076 0.000 0.857 183 V CB 1.621 33.396 31.823 -0.080 0.000 0.985 183 V HN -0.024 nan 8.190 nan 0.000 0.443 184 P HA 0.098 nan 4.420 nan 0.000 0.257 184 P C 0.920 178.197 177.300 -0.038 0.000 1.162 184 P CA 1.681 64.740 63.100 -0.067 0.000 0.762 184 P CB 0.198 31.833 31.700 -0.109 0.000 0.753 185 G N 3.113 111.872 108.800 -0.069 0.000 2.179 185 G HA2 -0.171 3.790 3.960 0.002 0.000 0.220 185 G HA3 -0.171 3.790 3.960 0.002 0.000 0.220 185 G C 0.002 174.865 174.900 -0.063 0.000 0.990 185 G CA -0.596 44.437 45.100 -0.112 0.000 0.646 185 G HN 0.478 nan 8.290 nan 0.000 0.517 186 I N 2.594 123.148 120.570 -0.027 0.000 2.412 186 I HA 0.476 4.647 4.170 0.002 0.000 0.279 186 I C 1.222 177.326 176.117 -0.021 0.000 1.063 186 I CA -0.546 60.746 61.300 -0.014 0.000 1.193 186 I CB 0.161 38.164 38.000 0.004 0.000 1.370 186 I HN 0.152 nan 8.210 nan 0.000 0.479 187 G N 3.862 112.646 108.800 -0.026 0.000 2.580 187 G HA2 0.115 4.076 3.960 0.002 0.000 0.278 187 G HA3 0.115 4.076 3.960 0.002 0.000 0.278 187 G C 0.950 175.838 174.900 -0.019 0.000 1.212 187 G CA -0.362 44.723 45.100 -0.024 0.000 0.939 187 G HN 0.504 nan 8.290 nan 0.000 0.513 188 N N -0.461 118.229 118.700 -0.017 0.000 2.060 188 N HA -0.156 4.585 4.740 0.002 0.000 0.195 188 N C 2.326 177.828 175.510 -0.014 0.000 1.028 188 N CA 1.079 54.121 53.050 -0.014 0.000 0.861 188 N CB -0.187 38.292 38.487 -0.013 0.000 1.029 188 N HN 0.533 nan 8.380 nan 0.000 0.428 189 I N 0.582 121.143 120.570 -0.016 0.000 2.091 189 I HA -0.302 3.869 4.170 0.002 0.000 0.239 189 I C 2.176 178.283 176.117 -0.016 0.000 1.061 189 I CA 1.330 62.620 61.300 -0.017 0.000 1.317 189 I CB -0.749 37.240 38.000 -0.019 0.000 1.031 189 I HN 0.138 nan 8.210 nan 0.000 0.401 190 T N 0.639 115.182 114.554 -0.017 0.000 2.701 190 T HA -0.101 4.250 4.350 0.002 0.000 0.263 190 T C 2.035 176.729 174.700 -0.010 0.000 1.040 190 T CA 1.454 63.546 62.100 -0.014 0.000 1.147 190 T CB -0.320 68.540 68.868 -0.014 0.000 0.865 190 T HN 0.483 nan 8.240 nan 0.000 0.426 191 A N 1.358 124.173 122.820 -0.009 0.000 1.948 191 A HA -0.185 4.136 4.320 0.002 0.000 0.220 191 A C 2.265 179.845 177.584 -0.007 0.000 1.177 191 A CA 1.639 53.672 52.037 -0.007 0.000 0.636 191 A CB -0.476 18.519 19.000 -0.009 0.000 0.815 191 A HN 0.441 nan 8.150 nan 0.000 0.449 192 E N -0.160 120.034 120.200 -0.009 0.000 2.028 192 E HA -0.134 4.217 4.350 0.002 0.000 0.190 192 E C 1.881 178.475 176.600 -0.009 0.000 0.984 192 E CA 1.064 57.459 56.400 -0.009 0.000 0.800 192 E CB -0.198 29.496 29.700 -0.010 0.000 0.758 192 E HN 0.608 nan 8.360 nan 0.000 0.448 193 K N 0.386 120.779 120.400 -0.011 0.000 2.362 193 K HA -0.112 4.209 4.320 0.002 0.000 0.202 193 K C 2.099 178.692 176.600 -0.011 0.000 1.045 193 K CA 0.554 56.833 56.287 -0.013 0.000 0.936 193 K CB 0.015 32.505 32.500 -0.017 0.000 0.747 193 K HN 0.155 nan 8.250 nan 0.000 0.467 194 L N -0.103 121.115 121.223 -0.008 0.000 2.168 194 L HA -0.073 4.268 4.340 0.002 0.000 0.203 194 L C 2.082 178.949 176.870 -0.005 0.000 1.078 194 L CA 0.836 55.673 54.840 -0.006 0.000 0.780 194 L CB -0.203 41.855 42.059 -0.002 0.000 0.939 194 L HN 0.025 nan 8.230 nan 0.000 0.451 195 K N 0.487 120.884 120.400 -0.005 0.000 2.362 195 K HA -0.183 4.138 4.320 0.002 0.000 0.200 195 K C 1.946 178.544 176.600 -0.005 0.000 1.046 195 K CA 0.847 57.132 56.287 -0.004 0.000 0.952 195 K CB 0.097 32.595 32.500 -0.004 0.000 0.753 195 K HN 0.108 nan 8.250 nan 0.000 0.466 196 K N 0.607 121.003 120.400 -0.006 0.000 2.418 196 K HA 0.012 4.333 4.320 0.002 0.000 0.195 196 K C 1.229 177.825 176.600 -0.007 0.000 1.035 196 K CA 0.420 56.702 56.287 -0.007 0.000 1.003 196 K CB 0.346 32.840 32.500 -0.009 0.000 0.793 196 K HN 0.091 nan 8.250 nan 0.000 0.494 197 L N -1.212 120.007 121.223 -0.006 0.000 2.731 197 L HA 0.242 4.583 4.340 0.002 0.000 0.240 197 L C 1.013 177.882 176.870 -0.002 0.000 1.120 197 L CA 0.421 55.258 54.840 -0.005 0.000 0.913 197 L CB 0.897 42.951 42.059 -0.007 0.000 1.213 197 L HN 0.466 nan 8.230 nan 0.000 0.515 198 G N 0.846 109.645 108.800 -0.001 0.000 2.213 198 G HA2 -0.263 3.698 3.960 0.002 0.000 0.236 198 G HA3 -0.263 3.698 3.960 0.002 0.000 0.236 198 G C 0.369 175.270 174.900 0.002 0.000 0.991 198 G CA -0.267 44.834 45.100 0.000 0.000 0.629 198 G HN 0.224 nan 8.290 nan 0.000 0.517 199 I N 2.110 122.681 120.570 0.002 0.000 2.349 199 I HA 0.166 4.337 4.170 0.002 0.000 0.302 199 I C 1.273 177.391 176.117 0.002 0.000 1.180 199 I CA -0.010 61.292 61.300 0.004 0.000 1.405 199 I CB 0.473 38.476 38.000 0.005 0.000 1.474 199 I HN 0.139 nan 8.210 nan 0.000 0.632 200 N N 4.278 122.979 118.700 0.002 0.000 2.353 200 N HA 0.035 4.776 4.740 0.002 0.000 0.185 200 N C 0.124 175.635 175.510 0.001 0.000 1.098 200 N CA 0.702 53.752 53.050 0.001 0.000 0.872 200 N CB 0.432 38.919 38.487 0.001 0.000 0.970 200 N HN 0.278 nan 8.380 nan 0.000 0.467 201 K N -0.622 119.779 120.400 0.002 0.000 2.430 201 K HA 0.242 4.563 4.320 0.002 0.000 0.268 201 K C 0.519 177.120 176.600 0.002 0.000 1.043 201 K CA -0.703 55.586 56.287 0.003 0.000 0.899 201 K CB 0.167 32.670 32.500 0.006 0.000 1.472 201 K HN -0.144 nan 8.250 nan 0.000 0.451 202 L N 0.988 122.213 121.223 0.003 0.000 2.156 202 L HA -0.053 4.288 4.340 0.002 0.000 0.208 202 L C 2.058 178.931 176.870 0.006 0.000 1.095 202 L CA 0.768 55.607 54.840 -0.002 0.000 0.770 202 L CB 0.086 42.144 42.059 -0.001 0.000 0.914 202 L HN 0.373 nan 8.230 nan 0.000 0.439 203 V N -0.378 119.542 119.914 0.011 0.000 2.970 203 V HA -0.209 3.912 4.120 0.002 0.000 0.260 203 V C 1.274 177.376 176.094 0.012 0.000 1.100 203 V CA 1.720 64.027 62.300 0.012 0.000 1.122 203 V CB -0.364 31.465 31.823 0.011 0.000 0.721 203 V HN 0.453 nan 8.190 nan 0.000 0.483 204 D N 0.089 120.495 120.400 0.011 0.000 2.363 204 D HA -0.056 4.585 4.640 0.002 0.000 0.220 204 D C 2.207 178.518 176.300 0.018 0.000 0.994 204 D CA 1.289 55.296 54.000 0.012 0.000 0.890 204 D CB -0.092 40.714 40.800 0.009 0.000 0.906 204 D HN 0.711 nan 8.370 nan 0.000 0.530 205 T N -1.398 113.168 114.554 0.021 0.000 2.942 205 T HA -0.054 4.297 4.350 0.002 0.000 0.265 205 T C 1.823 176.550 174.700 0.045 0.000 1.062 205 T CA 0.412 62.532 62.100 0.033 0.000 1.139 205 T CB -0.343 68.546 68.868 0.034 0.000 0.883 205 T HN 0.063 nan 8.240 nan 0.000 0.468 206 L N 2.488 123.732 121.223 0.035 0.000 2.552 206 L HA 0.215 4.556 4.340 0.002 0.000 0.227 206 L C 2.698 179.587 176.870 0.032 0.000 1.146 206 L CA 0.901 55.761 54.840 0.035 0.000 0.858 206 L CB -0.515 41.558 42.059 0.023 0.000 0.969 206 L HN 0.439 nan 8.230 nan 0.000 0.451 207 S N -1.347 114.370 115.700 0.028 0.000 2.524 207 S HA 0.250 4.720 4.470 0.002 0.000 0.216 207 S C 0.739 175.356 174.600 0.028 0.000 0.987 207 S CA -0.177 58.037 58.200 0.024 0.000 0.909 207 S CB -0.112 63.098 63.200 0.017 0.000 0.781 207 S HN 0.232 nan 8.310 nan 0.000 0.521 208 I N 1.735 122.327 120.570 0.037 0.000 2.562 208 I HA 0.351 4.522 4.170 0.002 0.000 0.301 208 I C -0.328 175.827 176.117 0.063 0.000 1.003 208 I CA -1.015 60.309 61.300 0.039 0.000 1.127 208 I CB 2.015 40.032 38.000 0.027 0.000 1.304 208 I HN 0.135 nan 8.210 nan 0.000 0.446 209 E N 3.206 123.441 120.200 0.058 0.000 2.413 209 E HA -0.058 4.293 4.350 0.002 0.000 0.263 209 E C 0.216 176.890 176.600 0.124 0.000 1.015 209 E CA 0.025 56.477 56.400 0.088 0.000 0.916 209 E CB 0.736 30.472 29.700 0.061 0.000 0.947 209 E HN 0.456 nan 8.360 nan 0.000 0.440 210 F N 2.513 122.468 119.950 0.007 0.000 2.269 210 F HA -0.169 4.358 4.527 -0.001 0.000 0.301 210 F C 1.392 177.198 175.800 0.009 0.000 1.082 210 F CA 1.479 59.485 58.000 0.010 0.000 1.360 210 F CB 0.165 39.171 39.000 0.011 0.000 1.041 210 F HN 0.466 nan 8.300 nan 0.000 0.512 211 D N -0.174 120.238 120.400 0.020 0.000 2.310 211 D HA -0.098 4.543 4.640 0.002 0.000 0.212 211 D C 2.011 178.242 176.300 -0.116 0.000 0.965 211 D CA 0.702 54.661 54.000 -0.069 0.000 0.879 211 D CB -0.013 40.795 40.800 0.013 0.000 0.921 211 D HN 0.187 nan 8.370 nan 0.000 0.510 212 K N -0.233 120.109 120.400 -0.096 0.000 2.334 212 K HA 0.174 4.495 4.320 0.002 0.000 0.195 212 K C 2.070 178.598 176.600 -0.120 0.000 1.045 212 K CA -0.067 56.170 56.287 -0.083 0.000 1.004 212 K CB 0.263 32.740 32.500 -0.039 0.000 0.837 212 K HN 0.227 nan 8.250 nan 0.000 0.510 213 L N 0.654 121.769 121.223 -0.181 0.000 2.068 213 L HA -0.054 4.287 4.340 0.002 0.000 0.204 213 L C 2.297 178.999 176.870 -0.280 0.000 1.076 213 L CA 1.046 55.771 54.840 -0.192 0.000 0.753 213 L CB -0.194 41.761 42.059 -0.173 0.000 0.910 213 L HN 0.081 nan 8.230 nan 0.000 0.439 214 K N -0.059 120.041 120.400 -0.500 0.000 2.209 214 K HA -0.129 4.192 4.320 0.002 0.000 0.204 214 K C 1.891 178.363 176.600 -0.214 0.000 1.048 214 K CA 1.299 57.329 56.287 -0.428 0.000 0.940 214 K CB -0.219 31.944 32.500 -0.562 0.000 0.729 214 K HN 0.386 nan 8.250 nan 0.000 0.451 215 G N 0.172 108.867 108.800 -0.175 0.000 2.511 215 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 215 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 215 G C 1.373 176.225 174.900 -0.080 0.000 1.133 215 G CA 0.129 45.167 45.100 -0.103 0.000 0.792 215 G HN 0.038 nan 8.290 nan 0.000 0.539 216 M N 0.337 119.885 119.600 -0.087 0.000 2.530 216 M HA 0.275 4.755 4.480 0.002 0.000 0.245 216 M C 2.528 178.795 176.300 -0.056 0.000 1.198 216 M CA 0.721 55.984 55.300 -0.061 0.000 1.225 216 M CB -0.777 31.792 32.600 -0.052 0.000 1.232 216 M HN 0.349 nan 8.290 nan 0.000 0.494 217 I N -1.491 119.042 120.570 -0.061 0.000 3.684 217 I HA 0.414 4.585 4.170 0.002 0.000 0.304 217 I C 0.672 176.759 176.117 -0.050 0.000 1.278 217 I CA 0.308 61.581 61.300 -0.044 0.000 1.272 217 I CB -0.636 37.349 38.000 -0.025 0.000 1.029 217 I HN 0.381 nan 8.210 nan 0.000 0.458 218 G N 1.968 110.722 108.800 -0.077 0.000 2.699 218 G HA2 -0.236 3.725 3.960 0.002 0.000 0.686 218 G HA3 -0.236 3.725 3.960 0.002 0.000 0.686 218 G C 0.043 174.893 174.900 -0.082 0.000 1.301 218 G CA 0.133 45.191 45.100 -0.071 0.000 0.816 218 G HN 0.468 nan 8.290 nan 0.000 0.595 219 E N 0.364 120.530 120.200 -0.057 0.000 2.005 219 E HA -0.051 4.300 4.350 0.002 0.000 0.198 219 E C 2.995 179.657 176.600 0.104 0.000 1.010 219 E CA 2.257 58.662 56.400 0.008 0.000 0.825 219 E CB -0.330 29.421 29.700 0.084 0.000 0.769 219 E HN 1.332 nan 8.360 nan 0.000 0.456 220 A N 0.996 123.868 122.820 0.086 0.000 1.915 220 A HA -0.314 4.007 4.320 0.002 0.000 0.220 220 A C 2.130 179.781 177.584 0.112 0.000 1.198 220 A CA 2.487 54.581 52.037 0.095 0.000 0.647 220 A CB -0.709 18.316 19.000 0.041 0.000 0.825 220 A HN 0.219 nan 8.150 nan 0.000 0.456 221 K N -0.153 120.285 120.400 0.062 0.000 2.148 221 K HA 0.093 4.414 4.320 0.002 0.000 0.204 221 K C 1.912 178.607 176.600 0.159 0.000 1.050 221 K CA 1.526 57.861 56.287 0.079 0.000 0.942 221 K CB -0.498 32.011 32.500 0.016 0.000 0.724 221 K HN 0.365 nan 8.250 nan 0.000 0.446 222 A N 0.711 123.602 122.820 0.117 0.000 1.872 222 A HA -0.086 4.235 4.320 0.002 0.000 0.214 222 A C 1.942 179.710 177.584 0.306 0.000 1.187 222 A CA 1.482 53.606 52.037 0.145 0.000 0.614 222 A CB -0.392 18.575 19.000 -0.055 0.000 0.826 222 A HN 0.301 nan 8.150 nan 0.000 0.442 223 K N -1.417 119.208 120.400 0.377 0.000 2.032 223 K HA -0.208 4.113 4.320 0.002 0.000 0.209 223 K C 1.973 178.716 176.600 0.238 0.000 1.048 223 K CA 1.871 58.341 56.287 0.305 0.000 0.927 223 K CB -0.496 32.148 32.500 0.241 0.000 0.712 223 K HN 0.594 nan 8.250 nan 0.000 0.441 224 Y N 1.916 122.291 120.300 0.125 0.000 2.069 224 Y HA -0.292 4.260 4.550 0.003 0.000 0.278 224 Y C 1.855 177.801 175.900 0.076 0.000 1.175 224 Y CA 1.570 59.740 58.100 0.116 0.000 1.134 224 Y CB -0.452 38.051 38.460 0.072 0.000 0.965 224 Y HN -0.027 nan 8.280 nan 0.000 0.498 225 L N -0.343 120.892 121.223 0.020 0.000 2.012 225 L HA -0.268 4.073 4.340 0.002 0.000 0.210 225 L C 2.555 179.378 176.870 -0.078 0.000 1.073 225 L CA 1.851 56.620 54.840 -0.118 0.000 0.748 225 L CB -0.640 41.443 42.059 0.039 0.000 0.891 225 L HN 0.359 nan 8.230 nan 0.000 0.431 226 I N -0.351 120.239 120.570 0.034 0.000 2.099 226 I HA -0.351 3.820 4.170 0.002 0.000 0.239 226 I C 2.843 178.969 176.117 0.014 0.000 1.066 226 I CA 1.708 63.033 61.300 0.042 0.000 1.324 226 I CB -0.411 37.643 38.000 0.090 0.000 1.037 226 I HN 0.385 nan 8.210 nan 0.000 0.401 227 S N 1.405 117.122 115.700 0.028 0.000 2.372 227 S HA -0.259 4.212 4.470 0.002 0.000 0.227 227 S C 2.069 176.707 174.600 0.063 0.000 1.044 227 S CA 1.397 59.630 58.200 0.055 0.000 1.050 227 S CB -1.150 62.116 63.200 0.110 0.000 0.901 227 S HN 0.401 nan 8.310 nan 0.000 0.447 228 L N 1.454 122.652 121.223 -0.042 0.000 2.012 228 L HA -0.102 4.239 4.340 0.002 0.000 0.210 228 L C 3.139 180.028 176.870 0.030 0.000 1.073 228 L CA 1.472 56.260 54.840 -0.086 0.000 0.748 228 L CB -0.746 41.032 42.059 -0.467 0.000 0.891 228 L HN 0.530 nan 8.230 nan 0.000 0.431 229 A N -0.796 122.016 122.820 -0.014 0.000 2.067 229 A HA -0.164 4.157 4.320 0.002 0.000 0.219 229 A C 2.291 179.895 177.584 0.034 0.000 1.158 229 A CA 1.204 53.253 52.037 0.020 0.000 0.661 229 A CB -0.395 18.607 19.000 0.003 0.000 0.801 229 A HN 0.355 nan 8.150 nan 0.000 0.452 230 R N -1.850 118.671 120.500 0.035 0.000 2.246 230 R HA 0.008 4.349 4.340 0.002 0.000 0.199 230 R C 0.255 176.578 176.300 0.038 0.000 0.984 230 R CA 0.716 56.834 56.100 0.029 0.000 1.015 230 R CB 0.108 30.421 30.300 0.021 0.000 0.930 230 R HN 0.586 nan 8.270 nan 0.000 0.475 231 D N -0.120 120.323 120.400 0.072 0.000 2.954 231 D HA -0.148 4.493 4.640 0.002 0.000 0.200 231 D C -0.143 176.213 176.300 0.093 0.000 1.022 231 D CA 0.847 54.895 54.000 0.081 0.000 1.003 231 D CB -0.805 40.005 40.800 0.018 0.000 1.073 231 D HN 0.300 nan 8.370 nan 0.000 0.438 232 E N -0.304 119.950 120.200 0.089 0.000 2.479 232 E HA 0.041 4.392 4.350 0.002 0.000 0.193 232 E C 0.367 177.014 176.600 0.077 0.000 1.049 232 E CA -0.253 56.184 56.400 0.061 0.000 0.870 232 E CB 0.118 29.834 29.700 0.026 0.000 0.944 232 E HN 0.428 nan 8.360 nan 0.000 0.492 233 Y N 2.192 122.505 120.300 0.022 0.000 2.730 233 Y HA 0.085 4.636 4.550 0.001 0.000 0.357 233 Y C -0.703 175.218 175.900 0.035 0.000 1.167 233 Y CA -0.078 58.031 58.100 0.014 0.000 1.579 233 Y CB -0.277 38.168 38.460 -0.025 0.000 1.262 233 Y HN -0.156 nan 8.280 nan 0.000 0.510 234 N N 3.862 122.312 118.700 -0.417 0.000 2.336 234 N HA 0.275 5.015 4.740 0.002 0.000 0.290 234 N C -1.839 173.306 175.510 -0.608 0.000 1.058 234 N CA -0.666 52.033 53.050 -0.584 0.000 0.865 234 N CB 1.240 39.642 38.487 -0.142 0.000 1.581 234 N HN 0.414 nan 8.380 nan 0.000 0.480 235 E N 2.072 121.858 120.200 -0.690 0.000 2.222 235 E HA 0.512 4.863 4.350 0.002 0.000 0.272 235 E C -2.269 174.223 176.600 -0.180 0.000 0.982 235 E CA -1.874 54.308 56.400 -0.363 0.000 0.842 235 E CB 1.035 30.563 29.700 -0.287 0.000 1.144 235 E HN 0.450 nan 8.360 nan 0.000 0.397 236 P HA 0.325 nan 4.420 nan 0.000 0.278 236 P C -0.309 176.949 177.300 -0.070 0.000 1.258 236 P CA -0.632 62.423 63.100 -0.074 0.000 0.811 236 P CB 0.833 32.501 31.700 -0.054 0.000 1.063 237 I N 2.397 122.944 120.570 -0.039 0.000 2.278 237 I HA 0.179 4.349 4.170 0.002 0.000 0.296 237 I C 0.924 177.041 176.117 -0.000 0.000 1.121 237 I CA 0.272 61.558 61.300 -0.022 0.000 1.267 237 I CB -0.580 37.440 38.000 0.032 0.000 1.447 237 I HN 0.024 nan 8.210 nan 0.000 0.509 238 R N 3.745 124.240 120.500 -0.008 0.000 2.514 238 R HA 0.469 4.810 4.340 0.002 0.000 0.301 238 R C -0.223 176.089 176.300 0.020 0.000 0.962 238 R CA -0.763 55.340 56.100 0.004 0.000 0.882 238 R CB 1.279 31.575 30.300 -0.007 0.000 1.143 238 R HN 0.375 nan 8.270 nan 0.000 0.452 239 T N 3.588 118.157 114.554 0.024 0.000 2.928 239 T HA 0.101 4.452 4.350 0.002 0.000 0.305 239 T C 0.621 175.334 174.700 0.022 0.000 1.035 239 T CA 0.090 62.208 62.100 0.029 0.000 1.145 239 T CB 0.440 69.321 68.868 0.022 0.000 0.963 239 T HN -0.029 nan 8.240 nan 0.000 0.545 240 R N 1.663 122.178 120.500 0.026 0.000 2.598 240 R HA 0.633 4.974 4.340 0.002 0.000 0.279 240 R C -0.787 175.516 176.300 0.005 0.000 0.984 240 R CA -0.778 55.333 56.100 0.018 0.000 0.999 240 R CB 1.496 31.813 30.300 0.029 0.000 1.114 240 R HN 0.445 nan 8.270 nan 0.000 0.493 241 V N 2.924 122.835 119.914 -0.004 0.000 2.667 241 V HA 0.502 4.623 4.120 0.002 0.000 0.308 241 V C 0.609 176.681 176.094 -0.038 0.000 1.048 241 V CA -1.120 61.162 62.300 -0.030 0.000 0.928 241 V CB 1.815 33.618 31.823 -0.033 0.000 1.004 241 V HN 0.522 nan 8.190 nan 0.000 0.444 242 R N 2.441 122.888 120.500 -0.089 0.000 2.421 242 R HA 0.204 4.545 4.340 0.002 0.000 0.305 242 R C 0.339 176.584 176.300 -0.091 0.000 1.039 242 R CA 0.011 56.055 56.100 -0.094 0.000 1.003 242 R CB 0.649 30.844 30.300 -0.175 0.000 0.959 242 R HN 0.667 nan 8.270 nan 0.000 0.427 243 K N 0.549 120.992 120.400 0.072 0.000 2.358 243 K HA 0.051 4.372 4.320 0.002 0.000 0.200 243 K C 0.168 177.053 176.600 0.476 0.000 1.030 243 K CA 0.134 56.560 56.287 0.231 0.000 1.097 243 K CB 0.714 33.303 32.500 0.147 0.000 0.862 243 K HN 0.596 nan 8.250 nan 0.000 0.534 244 S N 0.279 116.242 115.700 0.438 0.000 2.578 244 S HA 0.425 4.896 4.470 0.002 0.000 0.285 244 S C -1.750 173.054 174.600 0.339 0.000 1.126 244 S CA -0.979 57.471 58.200 0.415 0.000 0.878 244 S CB 1.042 64.353 63.200 0.186 0.000 1.091 244 S HN -0.072 nan 8.310 nan 0.000 0.450 245 I N 2.082 122.865 120.570 0.355 0.000 2.785 245 I HA 0.955 5.126 4.170 0.002 0.000 0.302 245 I C 0.814 177.031 176.117 0.166 0.000 1.069 245 I CA -0.144 61.311 61.300 0.257 0.000 1.045 245 I CB 1.482 39.671 38.000 0.315 0.000 1.236 245 I HN 1.181 nan 8.210 nan 0.000 0.429 246 G N 3.282 112.154 108.800 0.119 0.000 2.506 246 G HA2 0.647 4.608 3.960 0.002 0.000 0.292 246 G HA3 0.647 4.608 3.960 0.002 0.000 0.292 246 G C -1.901 173.040 174.900 0.068 0.000 1.425 246 G CA -0.744 44.388 45.100 0.054 0.000 0.788 246 G HN 0.597 nan 8.290 nan 0.000 0.490 247 R N -0.382 120.146 120.500 0.046 0.000 2.515 247 R HA 0.658 4.999 4.340 0.002 0.000 0.278 247 R C -2.028 174.289 176.300 0.028 0.000 1.107 247 R CA -0.638 55.497 56.100 0.059 0.000 0.945 247 R CB 1.314 31.674 30.300 0.101 0.000 1.219 247 R HN 0.724 nan 8.270 nan 0.000 0.434 248 I N 6.155 126.736 120.570 0.019 0.000 2.389 248 I HA 0.536 4.707 4.170 0.002 0.000 0.288 248 I C -0.528 175.587 176.117 -0.004 0.000 0.999 248 I CA -1.005 60.292 61.300 -0.004 0.000 1.129 248 I CB 1.557 39.546 38.000 -0.017 0.000 1.288 248 I HN 0.630 nan 8.210 nan 0.000 0.444 249 V N 3.161 123.066 119.914 -0.015 0.000 2.966 249 V HA 0.648 4.769 4.120 0.002 0.000 0.317 249 V C -0.114 175.911 176.094 -0.114 0.000 1.070 249 V CA -0.242 62.041 62.300 -0.029 0.000 1.008 249 V CB 1.605 33.443 31.823 0.025 0.000 1.070 249 V HN 0.705 nan 8.190 nan 0.000 0.457 250 T N 5.038 119.504 114.554 -0.145 0.000 2.758 250 T HA 0.539 4.890 4.350 0.002 0.000 0.285 250 T C -0.011 174.429 174.700 -0.434 0.000 0.981 250 T CA -0.274 61.697 62.100 -0.215 0.000 0.965 250 T CB 0.821 69.617 68.868 -0.121 0.000 0.927 250 T HN 0.712 nan 8.240 nan 0.000 0.448 251 M N 2.680 121.909 119.600 -0.620 0.000 2.243 251 M HA 0.238 4.719 4.480 0.002 0.000 0.341 251 M C 1.662 177.746 176.300 -0.360 0.000 1.130 251 M CA -0.288 54.387 55.300 -1.041 0.000 1.162 251 M CB 0.847 32.997 32.600 -0.750 0.000 1.497 251 M HN 0.581 nan 8.290 nan 0.000 0.456 252 K N 1.377 121.720 120.400 -0.094 0.000 2.074 252 K HA -0.135 4.186 4.320 0.002 0.000 0.209 252 K C 0.155 176.783 176.600 0.046 0.000 1.048 252 K CA 1.467 57.793 56.287 0.066 0.000 0.926 252 K CB 0.065 32.672 32.500 0.179 0.000 0.713 252 K HN 0.621 nan 8.250 nan 0.000 0.444 253 R N 0.230 120.759 120.500 0.049 0.000 2.808 253 R HA 0.276 4.617 4.340 0.002 0.000 0.272 253 R C -0.977 175.333 176.300 0.018 0.000 0.995 253 R CA -1.124 55.002 56.100 0.043 0.000 0.917 253 R CB 0.560 30.898 30.300 0.062 0.000 1.217 253 R HN -0.158 nan 8.270 nan 0.000 0.471 254 N N 0.374 119.082 118.700 0.013 0.000 2.416 254 N HA 0.174 4.914 4.740 0.002 0.000 0.246 254 N C -0.552 174.968 175.510 0.017 0.000 1.260 254 N CA 0.377 53.428 53.050 0.002 0.000 0.897 254 N CB 0.865 39.354 38.487 0.003 0.000 1.110 254 N HN 0.571 nan 8.380 nan 0.000 0.439 255 S N -0.060 115.648 115.700 0.013 0.000 2.656 255 S HA 0.634 5.105 4.470 0.002 0.000 0.273 255 S C -0.448 174.161 174.600 0.014 0.000 1.168 255 S CA -0.766 57.449 58.200 0.025 0.000 0.817 255 S CB 1.189 64.419 63.200 0.050 0.000 1.146 255 S HN 0.712 nan 8.310 nan 0.000 0.475 256 R N 0.946 121.455 120.500 0.016 0.000 2.468 256 R HA 0.210 4.550 4.340 0.002 0.000 0.352 256 R C -0.789 175.517 176.300 0.010 0.000 0.858 256 R CA -0.199 55.906 56.100 0.009 0.000 1.108 256 R CB -0.066 30.237 30.300 0.006 0.000 1.741 256 R HN 0.604 nan 8.270 nan 0.000 0.504 257 N N 1.535 120.245 118.700 0.016 0.000 2.455 257 N HA 0.048 4.788 4.740 0.002 0.000 0.280 257 N C 0.714 176.233 175.510 0.014 0.000 1.055 257 N CA -0.154 52.906 53.050 0.016 0.000 0.961 257 N CB 1.413 39.912 38.487 0.021 0.000 1.121 257 N HN 0.228 nan 8.380 nan 0.000 0.476 258 L N 2.725 123.954 121.223 0.009 0.000 1.970 258 L HA -0.125 4.216 4.340 0.002 0.000 0.212 258 L C 1.620 178.491 176.870 0.002 0.000 1.071 258 L CA 1.439 56.280 54.840 0.001 0.000 0.751 258 L CB -0.152 41.911 42.059 0.007 0.000 0.889 258 L HN 0.591 nan 8.230 nan 0.000 0.432 259 E N -0.102 120.108 120.200 0.018 0.000 2.273 259 E HA -0.303 4.048 4.350 0.002 0.000 0.198 259 E C 1.822 178.430 176.600 0.014 0.000 1.002 259 E CA 1.222 57.637 56.400 0.026 0.000 0.828 259 E CB -0.077 29.642 29.700 0.031 0.000 0.747 259 E HN 0.600 nan 8.360 nan 0.000 0.491 260 E N -0.350 119.860 120.200 0.017 0.000 2.318 260 E HA 0.011 4.361 4.350 0.002 0.000 0.193 260 E C 1.820 178.450 176.600 0.051 0.000 0.998 260 E CA 0.109 56.524 56.400 0.026 0.000 0.859 260 E CB 0.221 29.951 29.700 0.050 0.000 0.812 260 E HN 0.204 nan 8.360 nan 0.000 0.492 261 I N 0.336 120.931 120.570 0.041 0.000 3.228 261 I HA -0.078 4.093 4.170 0.002 0.000 0.279 261 I C 2.093 178.172 176.117 -0.064 0.000 1.221 261 I CA 0.131 61.471 61.300 0.067 0.000 1.458 261 I CB -0.005 38.003 38.000 0.014 0.000 1.105 261 I HN -0.035 nan 8.210 nan 0.000 0.445 262 K N 1.679 121.989 120.400 -0.150 0.000 2.000 262 K HA -0.189 4.132 4.320 0.002 0.000 0.218 262 K C -0.376 175.965 176.600 -0.432 0.000 1.053 262 K CA 2.116 58.166 56.287 -0.394 0.000 0.946 262 K CB -1.471 30.977 32.500 -0.087 0.000 0.723 262 K HN 0.254 nan 8.250 nan 0.000 0.446 263 P HA -0.230 nan 4.420 nan 0.000 0.214 263 P C 1.278 178.542 177.300 -0.060 0.000 1.169 263 P CA 1.849 64.934 63.100 -0.025 0.000 0.908 263 P CB -0.277 31.314 31.700 -0.181 0.000 0.791 264 Y N -0.144 120.132 120.300 -0.041 0.000 2.053 264 Y HA -0.183 4.368 4.550 0.002 0.000 0.277 264 Y C 2.800 178.648 175.900 -0.086 0.000 1.159 264 Y CA 1.266 59.341 58.100 -0.042 0.000 1.125 264 Y CB -1.843 36.587 38.460 -0.049 0.000 0.969 264 Y HN -0.131 nan 8.280 nan 0.000 0.492 265 L N -0.924 120.277 121.223 -0.038 0.000 2.043 265 L HA -0.236 4.105 4.340 0.002 0.000 0.212 265 L C 1.920 178.674 176.870 -0.193 0.000 1.075 265 L CA 1.774 56.501 54.840 -0.188 0.000 0.752 265 L CB -0.931 40.898 42.059 -0.383 0.000 0.891 265 L HN 0.084 nan 8.230 nan 0.000 0.432 266 F N -0.233 119.663 119.950 -0.090 0.000 2.293 266 F HA -0.053 4.475 4.527 0.002 0.000 0.300 266 F C 2.711 178.486 175.800 -0.043 0.000 1.086 266 F CA 1.116 58.995 58.000 -0.202 0.000 1.375 266 F CB -0.753 38.146 39.000 -0.168 0.000 1.045 266 F HN 0.092 nan 8.300 nan 0.000 0.516 267 R N -0.067 120.544 120.500 0.185 0.000 2.090 267 R HA -0.030 4.311 4.340 0.002 0.000 0.228 267 R C 2.414 178.812 176.300 0.163 0.000 1.110 267 R CA 0.967 57.168 56.100 0.169 0.000 0.973 267 R CB -0.376 30.012 30.300 0.147 0.000 0.869 267 R HN 0.221 nan 8.270 nan 0.000 0.440 268 A N 1.081 123.977 122.820 0.128 0.000 1.883 268 A HA -0.173 4.147 4.320 0.002 0.000 0.217 268 A C 2.079 179.774 177.584 0.185 0.000 1.186 268 A CA 1.329 53.437 52.037 0.118 0.000 0.624 268 A CB -0.517 18.513 19.000 0.051 0.000 0.822 268 A HN 0.264 nan 8.150 nan 0.000 0.444 269 I N -0.660 120.027 120.570 0.196 0.000 2.179 269 I HA -0.222 3.949 4.170 0.002 0.000 0.242 269 I C 2.630 179.022 176.117 0.458 0.000 1.088 269 I CA 1.290 62.810 61.300 0.367 0.000 1.357 269 I CB -0.451 37.692 38.000 0.238 0.000 1.051 269 I HN 0.338 nan 8.210 nan 0.000 0.409 270 E N 1.082 121.490 120.200 0.346 0.000 2.013 270 E HA -0.269 4.082 4.350 0.002 0.000 0.202 270 E C 2.038 178.839 176.600 0.335 0.000 1.018 270 E CA 1.635 58.231 56.400 0.327 0.000 0.834 270 E CB -0.446 29.401 29.700 0.245 0.000 0.770 270 E HN 0.522 nan 8.360 nan 0.000 0.459 271 E N 0.396 120.759 120.200 0.271 0.000 2.209 271 E HA -0.124 4.226 4.350 0.002 0.000 0.196 271 E C 2.125 178.923 176.600 0.329 0.000 0.993 271 E CA 0.961 57.527 56.400 0.276 0.000 0.819 271 E CB -0.016 29.805 29.700 0.201 0.000 0.745 271 E HN 0.026 nan 8.360 nan 0.000 0.477 272 S N -0.362 115.550 115.700 0.354 0.000 2.414 272 S HA -0.078 4.393 4.470 0.002 0.000 0.227 272 S C 1.495 176.309 174.600 0.357 0.000 1.022 272 S CA 0.509 58.930 58.200 0.368 0.000 0.958 272 S CB -0.132 63.343 63.200 0.457 0.000 0.797 272 S HN 0.334 nan 8.310 nan 0.000 0.493 273 Y N -0.196 120.279 120.300 0.291 0.000 2.373 273 Y HA -0.095 4.456 4.550 0.002 0.000 0.293 273 Y C 2.160 178.175 175.900 0.192 0.000 1.129 273 Y CA 1.089 59.293 58.100 0.173 0.000 1.226 273 Y CB -0.151 38.387 38.460 0.130 0.000 1.000 273 Y HN 0.337 nan 8.280 nan 0.000 0.549 274 Y N 0.813 121.245 120.300 0.220 0.000 2.263 274 Y HA -0.148 4.403 4.550 0.002 0.000 0.292 274 Y C 2.284 178.243 175.900 0.099 0.000 1.130 274 Y CA 1.516 59.701 58.100 0.141 0.000 1.179 274 Y CB -0.296 38.239 38.460 0.125 0.000 0.998 274 Y HN -0.066 nan 8.280 nan 0.000 0.532 275 K N -0.080 120.345 120.400 0.042 0.000 2.155 275 K HA -0.076 4.245 4.320 0.002 0.000 0.203 275 K C 2.038 178.615 176.600 -0.039 0.000 1.052 275 K CA 0.905 57.162 56.287 -0.050 0.000 0.948 275 K CB -0.173 32.373 32.500 0.078 0.000 0.728 275 K HN 0.369 nan 8.250 nan 0.000 0.448 276 L N 0.682 121.905 121.223 -0.000 0.000 1.989 276 L HA -0.193 4.148 4.340 0.002 0.000 0.211 276 L C 0.229 177.070 176.870 -0.049 0.000 1.071 276 L CA 1.326 56.166 54.840 0.000 0.000 0.749 276 L CB -0.610 41.362 42.059 -0.145 0.000 0.890 276 L HN 0.421 nan 8.230 nan 0.000 0.431 277 D N -0.399 119.960 120.400 -0.069 0.000 4.288 277 D HA -0.215 4.426 4.640 0.002 0.000 0.234 277 D C 0.512 176.789 176.300 -0.038 0.000 1.054 277 D CA 0.542 54.502 54.000 -0.068 0.000 1.227 277 D CB 0.019 40.742 40.800 -0.129 0.000 0.788 277 D HN 0.262 nan 8.370 nan 0.000 0.393 278 K N -0.552 119.844 120.400 -0.007 0.000 3.596 278 K HA -0.265 4.056 4.320 0.002 0.000 0.295 278 K C 0.393 177.001 176.600 0.013 0.000 1.230 278 K CA 1.773 58.063 56.287 0.004 0.000 1.029 278 K CB -1.073 31.424 32.500 -0.005 0.000 1.303 278 K HN 0.686 nan 8.250 nan 0.000 0.442 279 R N 0.670 121.181 120.500 0.017 0.000 2.490 279 R HA 0.227 4.568 4.340 0.002 0.000 0.280 279 R C 0.093 176.466 176.300 0.121 0.000 1.077 279 R CA -0.324 55.841 56.100 0.108 0.000 1.065 279 R CB 0.520 30.920 30.300 0.168 0.000 1.003 279 R HN -0.035 nan 8.270 nan 0.000 0.470 280 I N 5.464 126.127 120.570 0.155 0.000 2.405 280 I HA 0.234 4.404 4.170 0.002 0.000 0.280 280 I C -2.055 174.064 176.117 0.003 0.000 1.027 280 I CA -3.190 58.138 61.300 0.046 0.000 1.161 280 I CB 1.065 39.097 38.000 0.054 0.000 1.300 280 I HN 0.286 nan 8.210 nan 0.000 0.463 281 P HA 0.244 nan 4.420 nan 0.000 0.275 281 P C -0.119 177.108 177.300 -0.122 0.000 1.227 281 P CA -0.315 62.600 63.100 -0.308 0.000 0.781 281 P CB 1.482 32.943 31.700 -0.399 0.000 0.906 282 K N 0.890 121.251 120.400 -0.066 0.000 2.373 282 K HA 0.388 4.709 4.320 0.002 0.000 0.200 282 K C 0.601 177.280 176.600 0.131 0.000 1.054 282 K CA -0.072 56.231 56.287 0.027 0.000 1.065 282 K CB 0.962 33.484 32.500 0.037 0.000 0.886 282 K HN 0.466 nan 8.250 nan 0.000 0.546 283 A N 1.750 124.623 122.820 0.088 0.000 2.386 283 A HA 0.687 5.008 4.320 0.002 0.000 0.311 283 A C -1.270 176.413 177.584 0.165 0.000 1.068 283 A CA -0.694 51.409 52.037 0.109 0.000 0.743 283 A CB 1.201 20.223 19.000 0.038 0.000 1.258 283 A HN 0.229 nan 8.150 nan 0.000 0.429 284 I N 0.923 121.568 120.570 0.125 0.000 2.608 284 I HA 0.643 4.814 4.170 0.002 0.000 0.295 284 I C -1.329 174.689 176.117 -0.165 0.000 1.049 284 I CA -0.605 60.766 61.300 0.119 0.000 1.063 284 I CB 1.866 40.055 38.000 0.315 0.000 1.248 284 I HN 0.865 nan 8.210 nan 0.000 0.424 285 H N 4.551 123.558 119.070 -0.105 0.000 2.759 285 H HA 0.521 5.078 4.556 0.002 0.000 0.354 285 H C -1.275 173.969 175.328 -0.140 0.000 1.074 285 H CA -0.443 55.546 56.048 -0.098 0.000 1.226 285 H CB 2.297 32.005 29.762 -0.091 0.000 1.648 285 H HN 0.255 nan 8.280 nan 0.000 0.529 286 V N 5.105 125.041 119.914 0.037 0.000 2.370 286 V HA 0.310 4.431 4.120 0.002 0.000 0.283 286 V C -0.457 175.638 176.094 0.002 0.000 1.023 286 V CA -0.636 61.653 62.300 -0.019 0.000 0.857 286 V CB 1.415 33.221 31.823 -0.029 0.000 0.985 286 V HN 0.466 nan 8.190 nan 0.000 0.443 287 V N 4.040 123.938 119.914 -0.027 0.000 2.513 287 V HA 0.905 5.026 4.120 0.002 0.000 0.299 287 V C 0.271 176.343 176.094 -0.036 0.000 1.035 287 V CA -0.485 61.797 62.300 -0.029 0.000 0.889 287 V CB 1.586 33.383 31.823 -0.043 0.000 0.988 287 V HN 0.968 nan 8.190 nan 0.000 0.440 288 A N 3.606 126.407 122.820 -0.031 0.000 2.413 288 A HA 0.909 5.230 4.320 0.002 0.000 0.307 288 A C -1.052 176.512 177.584 -0.032 0.000 1.087 288 A CA -0.637 51.379 52.037 -0.035 0.000 0.750 288 A CB 2.126 21.108 19.000 -0.031 0.000 1.296 288 A HN 0.717 nan 8.150 nan 0.000 0.423 289 V N 2.576 122.468 119.914 -0.036 0.000 2.325 289 V HA 0.360 4.481 4.120 0.002 0.000 0.280 289 V C 0.705 176.782 176.094 -0.028 0.000 1.016 289 V CA -0.140 62.142 62.300 -0.031 0.000 0.818 289 V CB 0.801 32.605 31.823 -0.033 0.000 1.019 289 V HN 1.138 nan 8.190 nan 0.000 0.434 290 T N 0.709 115.250 114.554 -0.022 0.000 2.856 290 T HA 0.006 4.357 4.350 0.002 0.000 0.329 290 T C 1.384 176.075 174.700 -0.015 0.000 1.094 290 T CA 0.463 62.552 62.100 -0.018 0.000 1.112 290 T CB 0.584 69.443 68.868 -0.014 0.000 1.009 290 T HN 0.888 nan 8.240 nan 0.000 0.550 291 E N 0.964 121.157 120.200 -0.012 0.000 2.233 291 E HA -0.249 4.102 4.350 0.002 0.000 0.199 291 E C 0.321 176.918 176.600 -0.006 0.000 1.004 291 E CA 1.622 58.017 56.400 -0.008 0.000 0.819 291 E CB -0.507 29.189 29.700 -0.006 0.000 0.738 291 E HN 0.863 nan 8.360 nan 0.000 0.478 292 D N 1.767 122.163 120.400 -0.007 0.000 3.179 292 D HA 0.103 4.744 4.640 0.002 0.000 0.267 292 D C 0.302 176.598 176.300 -0.007 0.000 1.348 292 D CA -0.565 53.431 54.000 -0.006 0.000 0.897 292 D CB 0.230 41.026 40.800 -0.007 0.000 1.062 292 D HN 0.057 nan 8.370 nan 0.000 0.494 293 L N 0.214 121.432 121.223 -0.007 0.000 3.851 293 L HA -0.255 4.086 4.340 0.002 0.000 0.438 293 L C -0.312 176.551 176.870 -0.012 0.000 1.171 293 L CA 1.041 55.875 54.840 -0.009 0.000 0.895 293 L CB -2.058 39.998 42.059 -0.005 0.000 1.800 293 L HN 0.401 nan 8.230 nan 0.000 0.960 294 D N -0.295 120.097 120.400 -0.014 0.000 2.198 294 D HA 0.614 5.255 4.640 0.002 0.000 0.247 294 D C 0.121 176.410 176.300 -0.018 0.000 1.010 294 D CA -0.454 53.537 54.000 -0.015 0.000 0.880 294 D CB 1.272 42.063 40.800 -0.014 0.000 1.209 294 D HN 0.167 nan 8.370 nan 0.000 0.451 295 I N 2.943 123.501 120.570 -0.020 0.000 2.336 295 I HA 0.340 4.511 4.170 0.002 0.000 0.292 295 I C -0.538 175.566 176.117 -0.023 0.000 0.991 295 I CA -0.992 60.294 61.300 -0.024 0.000 1.227 295 I CB 1.730 39.713 38.000 -0.028 0.000 1.366 295 I HN 0.082 nan 8.210 nan 0.000 0.466 296 V N 6.623 126.524 119.914 -0.021 0.000 2.531 296 V HA 0.696 4.817 4.120 0.002 0.000 0.301 296 V C -0.396 175.692 176.094 -0.011 0.000 1.034 296 V CA -0.020 62.271 62.300 -0.015 0.000 0.865 296 V CB 2.098 33.913 31.823 -0.012 0.000 0.995 296 V HN 0.858 nan 8.190 nan 0.000 0.424 297 S N 7.375 123.075 115.700 -0.001 0.000 2.569 297 S HA 0.836 5.307 4.470 0.002 0.000 0.280 297 S C -1.101 173.540 174.600 0.068 0.000 1.111 297 S CA -1.066 57.150 58.200 0.025 0.000 0.887 297 S CB 2.475 65.675 63.200 -0.001 0.000 1.095 297 S HN 0.728 nan 8.310 nan 0.000 0.476 298 R N 0.369 120.932 120.500 0.104 0.000 2.621 298 R HA 0.788 5.129 4.340 0.002 0.000 0.284 298 R C -0.223 176.109 176.300 0.055 0.000 0.998 298 R CA -0.467 55.679 56.100 0.077 0.000 0.895 298 R CB 2.009 32.319 30.300 0.017 0.000 1.195 298 R HN 1.050 nan 8.270 nan 0.000 0.450 299 G N 0.682 109.415 108.800 -0.111 0.000 2.727 299 G HA2 0.698 4.659 3.960 0.002 0.000 0.289 299 G HA3 0.698 4.659 3.960 0.002 0.000 0.289 299 G C -1.509 173.170 174.900 -0.370 0.000 1.418 299 G CA -0.602 44.170 45.100 -0.546 0.000 0.818 299 G HN 0.384 nan 8.290 nan 0.000 0.486 300 R N -0.422 119.848 120.500 -0.383 0.000 2.535 300 R HA 0.530 4.871 4.340 0.002 0.000 0.274 300 R C -1.471 174.622 176.300 -0.344 0.000 1.090 300 R CA -0.461 55.430 56.100 -0.348 0.000 0.930 300 R CB 1.827 31.890 30.300 -0.394 0.000 1.223 300 R HN 0.537 nan 8.270 nan 0.000 0.441 301 T N 4.687 119.044 114.554 -0.328 0.000 2.767 301 T HA 0.435 4.786 4.350 0.002 0.000 0.284 301 T C -0.697 173.812 174.700 -0.318 0.000 0.973 301 T CA -0.092 61.889 62.100 -0.197 0.000 0.996 301 T CB 0.226 69.032 68.868 -0.102 0.000 0.927 301 T HN 0.239 nan 8.240 nan 0.000 0.456 302 F N 4.169 124.034 119.950 -0.141 0.000 2.397 302 F HA 0.364 4.892 4.527 0.002 0.000 0.331 302 F C -1.099 174.580 175.800 -0.201 0.000 1.090 302 F CA -2.448 55.412 58.000 -0.232 0.000 1.065 302 F CB 1.119 39.845 39.000 -0.456 0.000 1.184 302 F HN 0.365 nan 8.300 nan 0.000 0.499 303 P HA -0.046 nan 4.420 nan 0.000 0.247 303 P C -0.895 176.488 177.300 0.138 0.000 1.225 303 P CA 1.046 64.193 63.100 0.079 0.000 0.768 303 P CB -0.466 31.305 31.700 0.118 0.000 1.020 304 H N -4.421 114.740 119.070 0.152 0.000 2.948 304 H HA 0.621 5.178 4.556 0.002 0.000 0.315 304 H C -0.024 175.341 175.328 0.062 0.000 1.360 304 H CA -0.941 55.159 56.048 0.086 0.000 1.125 304 H CB 0.078 29.873 29.762 0.055 0.000 1.844 304 H HN -0.101 nan 8.280 nan 0.000 0.529 305 G N -0.102 108.825 108.800 0.212 0.000 2.664 305 G HA2 0.411 4.372 3.960 0.002 0.000 0.242 305 G HA3 0.411 4.372 3.960 0.002 0.000 0.242 305 G C -0.425 174.509 174.900 0.057 0.000 1.225 305 G CA -0.622 44.535 45.100 0.094 0.000 0.849 305 G HN 0.624 nan 8.290 nan 0.000 0.581 306 I N 0.782 121.313 120.570 -0.065 0.000 2.377 306 I HA 0.269 4.440 4.170 0.002 0.000 0.293 306 I C 0.681 176.798 176.117 -0.000 0.000 0.987 306 I CA -0.549 60.672 61.300 -0.132 0.000 1.185 306 I CB 1.877 39.779 38.000 -0.164 0.000 1.341 306 I HN 0.553 nan 8.210 nan 0.000 0.455 307 S N 4.778 120.462 115.700 -0.028 0.000 2.672 307 S HA 0.335 4.806 4.470 0.002 0.000 0.276 307 S C 0.902 175.413 174.600 -0.149 0.000 1.207 307 S CA -0.754 57.426 58.200 -0.033 0.000 1.002 307 S CB 1.958 65.120 63.200 -0.063 0.000 0.998 307 S HN 0.716 nan 8.310 nan 0.000 0.542 308 K N 0.532 120.715 120.400 -0.362 0.000 2.044 308 K HA -0.200 4.121 4.320 0.002 0.000 0.210 308 K C 1.692 178.129 176.600 -0.272 0.000 1.049 308 K CA 2.066 57.982 56.287 -0.619 0.000 0.927 308 K CB -0.338 31.788 32.500 -0.623 0.000 0.713 308 K HN 0.716 nan 8.250 nan 0.000 0.443 309 E N -0.323 119.732 120.200 -0.241 0.000 2.077 309 E HA -0.139 4.212 4.350 0.002 0.000 0.193 309 E C 1.956 178.544 176.600 -0.020 0.000 0.989 309 E CA 1.872 58.166 56.400 -0.177 0.000 0.800 309 E CB -0.460 29.144 29.700 -0.160 0.000 0.746 309 E HN 0.300 nan 8.360 nan 0.000 0.452 310 T N 0.688 115.220 114.554 -0.036 0.000 2.684 310 T HA -0.204 4.147 4.350 0.002 0.000 0.267 310 T C 1.971 176.716 174.700 0.076 0.000 1.036 310 T CA 1.503 63.593 62.100 -0.017 0.000 1.148 310 T CB -0.504 68.284 68.868 -0.133 0.000 0.863 310 T HN 0.310 nan 8.240 nan 0.000 0.436 311 A N 0.428 123.322 122.820 0.124 0.000 1.883 311 A HA -0.134 4.187 4.320 0.002 0.000 0.217 311 A C 2.045 179.832 177.584 0.339 0.000 1.186 311 A CA 1.584 53.802 52.037 0.301 0.000 0.624 311 A CB -1.219 18.034 19.000 0.422 0.000 0.822 311 A HN 0.603 nan 8.150 nan 0.000 0.444 312 Y N 0.804 121.185 120.300 0.135 0.000 2.053 312 Y HA -0.296 4.255 4.550 0.002 0.000 0.277 312 Y C 3.284 179.319 175.900 0.225 0.000 1.159 312 Y CA 2.182 60.405 58.100 0.205 0.000 1.125 312 Y CB -0.227 38.248 38.460 0.025 0.000 0.969 312 Y HN 0.510 nan 8.280 nan 0.000 0.492 313 S N -0.566 115.315 115.700 0.301 0.000 2.423 313 S HA -0.154 4.317 4.470 0.002 0.000 0.231 313 S C 1.749 176.464 174.600 0.192 0.000 1.014 313 S CA 1.214 59.542 58.200 0.215 0.000 0.965 313 S CB -0.166 63.123 63.200 0.149 0.000 0.785 313 S HN 0.362 nan 8.310 nan 0.000 0.495 314 E N 1.762 122.087 120.200 0.209 0.000 2.076 314 E HA -0.032 4.319 4.350 0.002 0.000 0.190 314 E C 2.561 179.257 176.600 0.161 0.000 0.979 314 E CA 1.248 57.777 56.400 0.214 0.000 0.807 314 E CB -0.468 29.415 29.700 0.305 0.000 0.761 314 E HN 0.792 nan 8.360 nan 0.000 0.454 315 S N 0.397 116.190 115.700 0.155 0.000 2.368 315 S HA -0.126 4.345 4.470 0.002 0.000 0.225 315 S C 2.265 176.889 174.600 0.039 0.000 1.030 315 S CA 1.416 59.661 58.200 0.075 0.000 0.999 315 S CB -0.780 62.446 63.200 0.043 0.000 0.844 315 S HN 0.040 nan 8.310 nan 0.000 0.459 316 V N 2.467 122.428 119.914 0.079 0.000 2.287 316 V HA -0.226 3.895 4.120 0.002 0.000 0.248 316 V C 2.754 178.876 176.094 0.048 0.000 1.053 316 V CA 2.261 64.597 62.300 0.059 0.000 1.027 316 V CB -0.850 31.057 31.823 0.140 0.000 0.646 316 V HN 0.505 nan 8.190 nan 0.000 0.447 317 K N -0.073 120.369 120.400 0.069 0.000 1.985 317 K HA -0.113 4.208 4.320 0.002 0.000 0.210 317 K C 2.111 178.728 176.600 0.029 0.000 1.047 317 K CA 1.543 57.861 56.287 0.053 0.000 0.932 317 K CB -0.443 32.097 32.500 0.067 0.000 0.716 317 K HN 0.337 nan 8.250 nan 0.000 0.439 318 L N 0.986 122.225 121.223 0.027 0.000 2.189 318 L HA -0.212 4.129 4.340 0.002 0.000 0.214 318 L C 2.416 179.285 176.870 -0.002 0.000 1.097 318 L CA 0.460 55.304 54.840 0.006 0.000 0.764 318 L CB -0.462 41.598 42.059 0.002 0.000 0.900 318 L HN 0.189 nan 8.230 nan 0.000 0.436 319 L N -0.342 120.877 121.223 -0.007 0.000 2.044 319 L HA -0.178 4.163 4.340 0.002 0.000 0.205 319 L C 2.562 179.426 176.870 -0.011 0.000 1.075 319 L CA 1.662 56.489 54.840 -0.021 0.000 0.747 319 L CB -0.512 41.519 42.059 -0.047 0.000 0.903 319 L HN 0.222 nan 8.230 nan 0.000 0.435 320 Q N -0.480 119.319 119.800 -0.001 0.000 2.135 320 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 320 Q C 2.229 178.230 176.000 0.003 0.000 0.981 320 Q CA 1.960 57.766 55.803 0.004 0.000 0.856 320 Q CB -0.276 28.471 28.738 0.014 0.000 0.902 320 Q HN 0.477 nan 8.270 nan 0.000 0.425 321 K N 0.780 121.182 120.400 0.002 0.000 2.147 321 K HA -0.127 4.194 4.320 0.002 0.000 0.205 321 K C 1.848 178.447 176.600 -0.002 0.000 1.049 321 K CA 0.902 57.189 56.287 -0.000 0.000 0.936 321 K CB 0.055 32.554 32.500 -0.002 0.000 0.722 321 K HN 0.162 nan 8.250 nan 0.000 0.446 322 I N 0.674 121.242 120.570 -0.004 0.000 2.162 322 I HA -0.257 3.914 4.170 0.002 0.000 0.238 322 I C 2.095 178.209 176.117 -0.006 0.000 1.076 322 I CA 0.954 62.250 61.300 -0.006 0.000 1.353 322 I CB -0.212 37.782 38.000 -0.010 0.000 1.063 322 I HN 0.145 nan 8.210 nan 0.000 0.408 323 L N 0.567 121.786 121.223 -0.007 0.000 2.261 323 L HA -0.227 4.114 4.340 0.002 0.000 0.216 323 L C 2.493 179.362 176.870 -0.002 0.000 1.114 323 L CA 1.206 56.043 54.840 -0.005 0.000 0.777 323 L CB -0.397 41.659 42.059 -0.004 0.000 0.910 323 L HN 0.374 nan 8.230 nan 0.000 0.440 324 E N 0.140 120.339 120.200 -0.001 0.000 2.060 324 E HA -0.202 4.149 4.350 0.002 0.000 0.189 324 E C 1.950 178.549 176.600 -0.001 0.000 0.974 324 E CA 0.731 57.131 56.400 -0.000 0.000 0.808 324 E CB 0.181 29.882 29.700 0.001 0.000 0.768 324 E HN 0.412 nan 8.360 nan 0.000 0.453 325 E N 0.495 120.694 120.200 -0.002 0.000 2.106 325 E HA -0.089 4.262 4.350 0.002 0.000 0.192 325 E C 0.229 176.827 176.600 -0.004 0.000 0.984 325 E CA 0.749 57.147 56.400 -0.003 0.000 0.806 325 E CB 0.274 29.973 29.700 -0.003 0.000 0.750 325 E HN 0.134 nan 8.360 nan 0.000 0.458 326 D N -1.069 119.328 120.400 -0.004 0.000 2.269 326 D HA 0.051 4.692 4.640 0.002 0.000 0.244 326 D C 0.284 176.581 176.300 -0.004 0.000 0.992 326 D CA -0.127 53.870 54.000 -0.005 0.000 0.894 326 D CB 1.307 42.103 40.800 -0.007 0.000 1.248 326 D HN -0.082 nan 8.370 nan 0.000 0.468 327 E N 1.392 121.590 120.200 -0.004 0.000 2.307 327 E HA 0.060 4.411 4.350 0.002 0.000 0.195 327 E C 0.428 177.026 176.600 -0.004 0.000 0.975 327 E CA 0.144 56.542 56.400 -0.003 0.000 0.878 327 E CB 0.526 30.225 29.700 -0.003 0.000 0.845 327 E HN 0.348 nan 8.360 nan 0.000 0.488 328 R N 1.569 122.065 120.500 -0.005 0.000 2.827 328 R HA 0.138 4.479 4.340 0.002 0.000 0.269 328 R C 0.676 176.973 176.300 -0.006 0.000 1.048 328 R CA 0.271 56.367 56.100 -0.006 0.000 1.173 328 R CB 0.630 30.926 30.300 -0.007 0.000 1.070 328 R HN -0.105 nan 8.270 nan 0.000 0.498 329 K N 1.122 121.518 120.400 -0.005 0.000 2.138 329 K HA 0.267 4.588 4.320 0.002 0.000 0.251 329 K C 0.076 176.669 176.600 -0.011 0.000 1.015 329 K CA -0.255 56.029 56.287 -0.005 0.000 0.917 329 K CB 0.641 33.140 32.500 -0.002 0.000 1.021 329 K HN 0.365 nan 8.250 nan 0.000 0.485 330 I N 1.909 122.471 120.570 -0.014 0.000 2.359 330 I HA 0.210 4.380 4.170 0.002 0.000 0.294 330 I C 1.394 177.489 176.117 -0.037 0.000 0.987 330 I CA -0.250 61.035 61.300 -0.025 0.000 1.225 330 I CB 1.624 39.607 38.000 -0.028 0.000 1.366 330 I HN 0.667 nan 8.210 nan 0.000 0.466 331 R N 5.322 125.795 120.500 -0.044 0.000 2.167 331 R HA 0.293 4.634 4.340 0.002 0.000 0.201 331 R C 0.262 176.505 176.300 -0.096 0.000 1.024 331 R CA 0.335 56.401 56.100 -0.057 0.000 1.053 331 R CB 0.622 30.901 30.300 -0.034 0.000 0.987 331 R HN 0.576 nan 8.270 nan 0.000 0.493 332 R N 0.169 120.618 120.500 -0.084 0.000 2.744 332 R HA 0.426 4.767 4.340 0.002 0.000 0.279 332 R C -1.582 174.667 176.300 -0.084 0.000 0.977 332 R CA -0.893 55.147 56.100 -0.100 0.000 0.906 332 R CB 2.208 32.465 30.300 -0.071 0.000 1.197 332 R HN 0.008 nan 8.270 nan 0.000 0.463 333 I N 0.416 120.932 120.570 -0.091 0.000 2.619 333 I HA 0.674 4.845 4.170 0.002 0.000 0.292 333 I C -0.728 175.356 176.117 -0.055 0.000 1.100 333 I CA -0.099 61.161 61.300 -0.068 0.000 1.043 333 I CB 2.289 40.250 38.000 -0.065 0.000 1.239 333 I HN 0.760 nan 8.210 nan 0.000 0.420 334 G N 5.191 113.958 108.800 -0.054 0.000 2.721 334 G HA2 0.724 4.685 3.960 0.002 0.000 0.296 334 G HA3 0.724 4.685 3.960 0.002 0.000 0.296 334 G C -1.668 173.184 174.900 -0.080 0.000 1.383 334 G CA -0.149 44.920 45.100 -0.051 0.000 0.788 334 G HN 1.072 nan 8.290 nan 0.000 0.500 335 V N -2.683 117.164 119.914 -0.111 0.000 3.078 335 V HA 0.960 5.081 4.120 0.002 0.000 0.311 335 V C -0.725 175.200 176.094 -0.283 0.000 1.138 335 V CA -1.365 60.798 62.300 -0.228 0.000 1.007 335 V CB 2.065 33.685 31.823 -0.338 0.000 1.045 335 V HN 1.009 nan 8.190 nan 0.000 0.432 336 R N 1.639 121.913 120.500 -0.377 0.000 2.531 336 R HA 0.632 4.973 4.340 0.002 0.000 0.293 336 R C -2.173 173.939 176.300 -0.314 0.000 1.124 336 R CA -0.393 55.549 56.100 -0.262 0.000 0.945 336 R CB 1.359 31.606 30.300 -0.088 0.000 1.195 336 R HN 0.707 nan 8.270 nan 0.000 0.433 337 F N 2.759 122.715 119.950 0.010 0.000 2.410 337 F HA 0.519 5.047 4.527 0.002 0.000 0.349 337 F C 0.698 176.319 175.800 -0.298 0.000 1.117 337 F CA -0.098 57.829 58.000 -0.122 0.000 1.104 337 F CB 1.890 40.780 39.000 -0.184 0.000 1.122 337 F HN 0.611 nan 8.300 nan 0.000 0.483 338 S N 0.528 116.115 115.700 -0.189 0.000 2.903 338 S HA 0.655 5.126 4.470 0.002 0.000 0.314 338 S C -0.584 173.772 174.600 -0.405 0.000 1.177 338 S CA -1.263 56.717 58.200 -0.367 0.000 0.859 338 S CB 1.333 64.527 63.200 -0.010 0.000 1.265 338 S HN 0.429 nan 8.310 nan 0.000 0.584 339 K N 0.276 120.600 120.400 -0.127 0.000 3.148 339 K HA -0.120 4.201 4.320 0.002 0.000 0.267 339 K C -0.553 176.038 176.600 -0.014 0.000 0.996 339 K CA 0.441 56.726 56.287 -0.003 0.000 0.737 339 K CB -2.311 30.193 32.500 0.008 0.000 1.308 339 K HN 0.437 nan 8.250 nan 0.000 0.470 340 F N 0.679 120.660 119.950 0.051 0.000 2.185 340 F HA 0.311 4.839 4.527 0.001 0.000 0.272 340 F C 1.502 177.319 175.800 0.028 0.000 1.200 340 F CA 0.291 58.309 58.000 0.030 0.000 1.257 340 F CB 0.212 39.221 39.000 0.015 0.000 1.570 340 F HN 0.163 nan 8.300 nan 0.000 0.493 341 I N -1.952 118.775 120.570 0.262 0.000 2.731 341 I HA 0.576 4.747 4.170 0.002 0.000 0.286 341 I C -1.146 175.030 176.117 0.098 0.000 1.421 341 I CA -0.741 60.642 61.300 0.139 0.000 1.071 341 I CB 1.951 40.013 38.000 0.103 0.000 1.375 341 I HN 0.512 nan 8.210 nan 0.000 0.425 342 E N 5.084 125.325 120.200 0.067 0.000 2.458 342 E HA 0.982 5.332 4.350 0.002 0.000 0.250 342 E C -1.174 175.443 176.600 0.027 0.000 0.883 342 E CA -0.320 56.105 56.400 0.041 0.000 0.868 342 E CB 2.517 32.228 29.700 0.019 0.000 1.593 342 E HN 1.115 nan 8.360 nan 0.000 0.410 343 A N 0.000 122.829 122.820 0.015 0.000 2.254 343 A HA 0.000 4.321 4.320 0.002 0.000 0.244 343 A CA 0.000 nan 52.037 nan 0.000 0.836 343 A CB 0.000 19.001 19.000 0.002 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486