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 1s9f_1_C 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 I 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 I N 4.687 125.302 120.570 0.075 0.000 2.466 2 I HA 0.581 4.750 4.170 -0.001 0.000 0.289 2 I C -0.962 175.255 176.117 0.167 0.000 1.026 2 I CA -0.982 60.403 61.300 0.141 0.000 1.078 2 I CB 2.119 40.173 38.000 0.090 0.000 1.249 2 I HN 0.396 nan 8.210 nan 0.000 0.429 3 V N 6.993 127.037 119.914 0.217 0.000 2.513 3 V HA 0.471 4.590 4.120 -0.001 0.000 0.299 3 V C -0.370 175.869 176.094 0.242 0.000 1.035 3 V CA -0.671 61.765 62.300 0.226 0.000 0.889 3 V CB 2.489 34.462 31.823 0.249 0.000 0.988 3 V HN 0.510 nan 8.190 nan 0.000 0.440 4 L N 4.902 126.261 121.223 0.226 0.000 2.349 4 L HA 0.633 4.972 4.340 -0.001 0.000 0.278 4 L C -1.371 175.625 176.870 0.210 0.000 0.996 4 L CA -0.488 54.464 54.840 0.186 0.000 0.825 4 L CB 1.346 43.468 42.059 0.106 0.000 1.243 4 L HN 0.660 nan 8.230 nan 0.000 0.412 5 F N 5.806 125.760 119.950 0.007 0.000 2.436 5 F HA 0.648 5.174 4.527 -0.001 0.000 0.340 5 F C -0.965 174.740 175.800 -0.157 0.000 1.113 5 F CA -0.530 57.381 58.000 -0.148 0.000 1.022 5 F CB 1.522 40.418 39.000 -0.173 0.000 1.128 5 F HN 0.095 nan 8.300 nan 0.000 0.466 6 V N 5.646 125.050 119.914 -0.849 0.000 2.495 6 V HA 0.346 4.466 4.120 -0.001 0.000 0.298 6 V C -0.997 174.462 176.094 -1.058 0.000 1.031 6 V CA -0.769 61.129 62.300 -0.669 0.000 0.871 6 V CB 1.646 33.288 31.823 -0.301 0.000 0.988 6 V HN 0.719 nan 8.190 nan 0.000 0.432 7 D N 4.080 124.088 120.400 -0.653 0.000 2.473 7 D HA 0.307 4.946 4.640 -0.001 0.000 0.253 7 D C -0.852 175.366 176.300 -0.137 0.000 1.233 7 D CA -0.403 53.268 54.000 -0.548 0.000 0.908 7 D CB 1.153 41.755 40.800 -0.331 0.000 1.170 7 D HN 0.173 nan 8.370 nan 0.000 0.558 8 F N 1.748 121.506 119.950 -0.320 0.000 2.572 8 F HA 0.125 4.651 4.527 -0.001 0.000 0.370 8 F C 1.264 177.002 175.800 -0.104 0.000 1.103 8 F CA -0.512 57.341 58.000 -0.244 0.000 1.286 8 F CB 0.077 38.802 39.000 -0.458 0.000 1.105 8 F HN 0.176 nan 8.300 nan 0.000 0.583 9 D N 3.103 123.573 120.400 0.116 0.000 2.390 9 D HA 0.032 4.671 4.640 -0.001 0.000 0.249 9 D C 0.418 176.688 176.300 -0.049 0.000 1.144 9 D CA 0.004 54.082 54.000 0.130 0.000 0.880 9 D CB 0.086 40.983 40.800 0.161 0.000 1.182 9 D HN 0.601 nan 8.370 nan 0.000 0.451 10 Y N 0.345 120.772 120.300 0.212 0.000 2.922 10 Y HA -0.368 4.181 4.550 -0.001 0.000 0.220 10 Y C 0.885 176.844 175.900 0.098 0.000 1.086 10 Y CA -0.438 57.725 58.100 0.105 0.000 0.937 10 Y CB -2.304 36.224 38.460 0.113 0.000 1.125 10 Y HN 0.281 nan 8.280 nan 0.000 0.514 11 F N 1.422 121.267 119.950 -0.175 0.000 2.037 11 F HA -0.388 4.139 4.527 -0.001 0.000 0.296 11 F C 2.203 177.918 175.800 -0.142 0.000 1.132 11 F CA 2.313 60.215 58.000 -0.164 0.000 1.211 11 F CB -0.891 38.081 39.000 -0.047 0.000 0.951 11 F HN 0.376 nan 8.300 nan 0.000 0.503 12 Y N 0.128 120.108 120.300 -0.533 0.000 2.165 12 Y HA -0.150 4.399 4.550 -0.001 0.000 0.286 12 Y C 2.661 178.187 175.900 -0.622 0.000 1.155 12 Y CA 0.811 58.283 58.100 -1.047 0.000 1.164 12 Y CB -1.903 35.984 38.460 -0.954 0.000 0.978 12 Y HN 0.191 nan 8.280 nan 0.000 0.513 13 A N -0.285 122.478 122.820 -0.095 0.000 1.902 13 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 13 A C 2.308 179.918 177.584 0.044 0.000 1.181 13 A CA 1.697 53.764 52.037 0.050 0.000 0.623 13 A CB -0.821 18.312 19.000 0.223 0.000 0.818 13 A HN 0.514 nan 8.150 nan 0.000 0.443 14 Q N -0.325 119.393 119.800 -0.136 0.000 2.084 14 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 14 Q C 2.046 177.944 176.000 -0.170 0.000 0.978 14 Q CA 1.800 57.444 55.803 -0.264 0.000 0.844 14 Q CB -0.200 28.096 28.738 -0.735 0.000 0.898 14 Q HN 0.450 nan 8.270 nan 0.000 0.426 15 V N 1.439 121.187 119.914 -0.278 0.000 2.287 15 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 15 V C 2.198 178.263 176.094 -0.048 0.000 1.053 15 V CA 1.920 64.101 62.300 -0.199 0.000 1.027 15 V CB -0.531 31.109 31.823 -0.305 0.000 0.646 15 V HN 0.374 nan 8.190 nan 0.000 0.447 16 E N -0.039 120.155 120.200 -0.011 0.000 2.160 16 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 16 E C 2.183 178.806 176.600 0.038 0.000 0.991 16 E CA 1.210 57.641 56.400 0.052 0.000 0.810 16 E CB -0.196 29.549 29.700 0.075 0.000 0.742 16 E HN 0.707 nan 8.360 nan 0.000 0.466 17 E N 0.246 120.468 120.200 0.037 0.000 2.152 17 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 17 E C 2.188 178.807 176.600 0.031 0.000 0.983 17 E CA 0.653 57.084 56.400 0.052 0.000 0.818 17 E CB 0.170 29.929 29.700 0.099 0.000 0.758 17 E HN 0.032 nan 8.360 nan 0.000 0.467 18 V N 1.546 121.466 119.914 0.010 0.000 2.379 18 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 18 V C 2.167 178.265 176.094 0.008 0.000 1.044 18 V CA 1.219 63.520 62.300 0.003 0.000 1.036 18 V CB -0.278 31.536 31.823 -0.015 0.000 0.664 18 V HN 0.309 nan 8.190 nan 0.000 0.453 19 L N 0.049 121.279 121.223 0.011 0.000 2.313 19 L HA 0.056 4.396 4.340 -0.001 0.000 0.214 19 L C 0.973 177.853 176.870 0.017 0.000 1.119 19 L CA 0.956 55.804 54.840 0.013 0.000 0.809 19 L CB -0.289 41.780 42.059 0.016 0.000 0.933 19 L HN 0.419 nan 8.230 nan 0.000 0.449 20 N N -0.361 118.353 118.700 0.022 0.000 2.707 20 N HA 0.183 4.923 4.740 -0.001 0.000 0.249 20 N C -2.178 173.348 175.510 0.027 0.000 1.299 20 N CA -1.577 51.487 53.050 0.024 0.000 0.769 20 N CB 1.282 39.786 38.487 0.029 0.000 1.236 20 N HN -0.221 nan 8.380 nan 0.000 0.524 21 P HA -0.124 nan 4.420 nan 0.000 0.222 21 P C 1.116 178.432 177.300 0.026 0.000 1.142 21 P CA 1.133 64.248 63.100 0.025 0.000 0.788 21 P CB 0.204 31.916 31.700 0.020 0.000 0.767 22 S N -1.727 113.987 115.700 0.024 0.000 2.603 22 S HA -0.010 4.459 4.470 -0.001 0.000 0.229 22 S C 1.542 176.157 174.600 0.026 0.000 0.972 22 S CA 0.518 58.732 58.200 0.023 0.000 0.935 22 S CB -1.248 61.964 63.200 0.021 0.000 0.769 22 S HN 0.139 nan 8.310 nan 0.000 0.536 23 L N 0.024 121.265 121.223 0.031 0.000 2.446 23 L HA 0.207 4.546 4.340 -0.001 0.000 0.219 23 L C 0.672 177.564 176.870 0.036 0.000 1.116 23 L CA 0.033 54.892 54.840 0.033 0.000 0.844 23 L CB -0.124 41.958 42.059 0.039 0.000 0.970 23 L HN 0.092 nan 8.230 nan 0.000 0.457 24 K N 1.153 121.576 120.400 0.039 0.000 2.484 24 K HA 0.095 4.414 4.320 -0.001 0.000 0.280 24 K C 1.105 177.723 176.600 0.031 0.000 1.013 24 K CA 1.000 57.311 56.287 0.041 0.000 1.029 24 K CB 0.321 32.844 32.500 0.039 0.000 0.902 24 K HN 0.295 nan 8.250 nan 0.000 0.481 25 G N 2.587 111.404 108.800 0.028 0.000 2.217 25 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 25 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 25 G C 0.003 174.917 174.900 0.023 0.000 0.990 25 G CA 0.118 45.232 45.100 0.023 0.000 0.627 25 G HN 0.512 nan 8.290 nan 0.000 0.522 26 K N 1.547 121.959 120.400 0.020 0.000 2.123 26 K HA 0.541 4.860 4.320 -0.001 0.000 0.248 26 K C -2.563 174.039 176.600 0.003 0.000 0.969 26 K CA -1.937 54.359 56.287 0.015 0.000 0.882 26 K CB 2.018 34.524 32.500 0.010 0.000 1.080 26 K HN 0.031 nan 8.250 nan 0.000 0.441 27 P HA 0.086 nan 4.420 nan 0.000 0.282 27 P C -0.809 176.443 177.300 -0.080 0.000 1.262 27 P CA -0.256 62.831 63.100 -0.022 0.000 0.773 27 P CB 0.810 32.515 31.700 0.008 0.000 0.879 28 V N 5.035 124.903 119.914 -0.078 0.000 2.448 28 V HA 0.299 4.419 4.120 -0.001 0.000 0.295 28 V C 0.222 176.243 176.094 -0.121 0.000 1.025 28 V CA -0.679 61.566 62.300 -0.091 0.000 0.859 28 V CB 2.187 34.005 31.823 -0.008 0.000 0.988 28 V HN 0.270 nan 8.190 nan 0.000 0.431 29 V N 5.424 125.214 119.914 -0.207 0.000 2.407 29 V HA 0.428 4.547 4.120 -0.001 0.000 0.291 29 V C -0.183 175.871 176.094 -0.067 0.000 1.018 29 V CA -0.706 61.487 62.300 -0.178 0.000 0.842 29 V CB 1.807 33.418 31.823 -0.354 0.000 0.996 29 V HN 0.579 nan 8.190 nan 0.000 0.426 30 V N 4.177 124.088 119.914 -0.005 0.000 2.406 30 V HA 0.349 4.468 4.120 -0.001 0.000 0.272 30 V C 0.136 176.234 176.094 0.006 0.000 1.043 30 V CA -0.171 62.158 62.300 0.047 0.000 0.915 30 V CB 1.024 32.907 31.823 0.100 0.000 0.988 30 V HN 1.025 nan 8.190 nan 0.000 0.466 31 C N 4.394 123.643 119.300 -0.085 0.000 2.529 31 C HA 0.657 5.117 4.460 -0.001 0.000 0.329 31 C C 0.277 175.051 174.990 -0.359 0.000 1.194 31 C CA -0.896 57.932 59.018 -0.316 0.000 1.779 31 C CB 1.586 28.883 27.740 -0.738 0.000 2.322 31 C HN 0.577 nan 8.230 nan 0.000 0.500 32 V N 2.693 122.420 119.914 -0.311 0.000 2.259 32 V HA 0.250 4.370 4.120 -0.001 0.000 0.267 32 V C -0.570 175.390 176.094 -0.224 0.000 1.051 32 V CA -0.028 62.172 62.300 -0.166 0.000 0.830 32 V CB -0.638 31.154 31.823 -0.051 0.000 1.080 32 V HN 0.656 nan 8.190 nan 0.000 0.467 33 F N 3.027 122.978 119.950 0.002 0.000 2.472 33 F HA 0.181 4.707 4.527 -0.002 0.000 0.364 33 F C 1.760 177.526 175.800 -0.056 0.000 1.090 33 F CA 0.018 57.992 58.000 -0.043 0.000 1.188 33 F CB 1.379 40.361 39.000 -0.030 0.000 1.105 33 F HN 0.562 nan 8.300 nan 0.000 0.536 34 S N 1.247 116.980 115.700 0.055 0.000 2.527 34 S HA 0.215 4.684 4.470 -0.001 0.000 0.222 34 S C 1.788 176.390 174.600 0.003 0.000 0.985 34 S CA 0.283 58.483 58.200 0.000 0.000 0.921 34 S CB -0.192 62.968 63.200 -0.067 0.000 0.772 34 S HN 1.185 nan 8.310 nan 0.000 0.529 35 G N 1.862 110.659 108.800 -0.005 0.000 2.179 35 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 35 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 35 G C 0.865 175.759 174.900 -0.010 0.000 0.977 35 G CA 0.439 45.540 45.100 0.002 0.000 0.641 35 G HN 0.534 nan 8.290 nan 0.000 0.533 36 R N -0.258 120.193 120.500 -0.081 0.000 2.152 36 R HA 0.288 4.627 4.340 -0.001 0.000 0.232 36 R C 0.917 177.307 176.300 0.151 0.000 1.117 36 R CA 1.856 57.954 56.100 -0.003 0.000 0.981 36 R CB -0.145 30.124 30.300 -0.051 0.000 0.870 36 R HN 1.096 nan 8.270 nan 0.000 0.451 37 F N -3.830 116.145 119.950 0.041 0.000 2.952 37 F HA 0.203 4.730 4.527 -0.000 0.000 0.329 37 F C -1.526 174.289 175.800 0.026 0.000 1.137 37 F CA -1.523 56.492 58.000 0.025 0.000 0.889 37 F CB 0.590 39.601 39.000 0.018 0.000 1.335 37 F HN -0.255 nan 8.300 nan 0.000 0.449 38 E N 1.569 121.960 120.200 0.318 0.000 2.498 38 E HA 0.102 4.452 4.350 -0.001 0.000 0.252 38 E C -0.554 176.179 176.600 0.222 0.000 1.025 38 E CA 1.369 57.863 56.400 0.156 0.000 0.938 38 E CB -0.068 29.700 29.700 0.114 0.000 0.947 38 E HN 0.673 nan 8.360 nan 0.000 0.478 39 D N 1.714 122.164 120.400 0.084 0.000 3.070 39 D HA -0.166 4.474 4.640 -0.001 0.000 0.210 39 D C -0.310 175.977 176.300 -0.022 0.000 1.103 39 D CA 1.266 55.383 54.000 0.196 0.000 0.980 39 D CB -1.645 39.262 40.800 0.179 0.000 1.100 39 D HN 0.485 nan 8.370 nan 0.000 0.423 40 S N -0.347 115.022 115.700 -0.551 0.000 2.565 40 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 40 S C 0.851 175.266 174.600 -0.307 0.000 1.326 40 S CA 0.653 58.263 58.200 -0.985 0.000 1.045 40 S CB 2.455 64.614 63.200 -1.735 0.000 0.918 40 S HN 1.033 nan 8.310 nan 0.000 0.505 41 G N 0.698 109.372 108.800 -0.210 0.000 2.315 41 G HA2 0.531 4.490 3.960 -0.001 0.000 0.296 41 G HA3 0.531 4.490 3.960 -0.001 0.000 0.296 41 G C -0.858 173.980 174.900 -0.103 0.000 1.289 41 G CA -0.291 44.729 45.100 -0.133 0.000 0.996 41 G HN 1.725 nan 8.290 nan 0.000 0.487 42 A N -1.512 121.241 122.820 -0.110 0.000 2.485 42 A HA 0.895 5.214 4.320 -0.001 0.000 0.292 42 A C -0.425 177.105 177.584 -0.091 0.000 1.147 42 A CA -0.201 51.792 52.037 -0.073 0.000 0.750 42 A CB 1.708 20.685 19.000 -0.038 0.000 1.331 42 A HN 1.848 nan 8.150 nan 0.000 0.419 43 V N 1.378 121.264 119.914 -0.046 0.000 2.530 43 V HA 0.423 4.542 4.120 -0.001 0.000 0.282 43 V C 1.349 177.435 176.094 -0.014 0.000 1.048 43 V CA 0.614 62.895 62.300 -0.033 0.000 0.997 43 V CB 0.815 32.636 31.823 -0.003 0.000 0.987 43 V HN 1.189 nan 8.190 nan 0.000 0.477 44 A N 4.009 126.837 122.820 0.012 0.000 1.878 44 A HA 0.271 4.590 4.320 -0.001 0.000 0.213 44 A C 1.088 178.672 177.584 0.000 0.000 1.192 44 A CA 1.452 53.527 52.037 0.064 0.000 0.619 44 A CB 0.200 19.332 19.000 0.220 0.000 0.837 44 A HN 0.768 nan 8.150 nan 0.000 0.446 45 T N -3.596 110.956 114.554 -0.003 0.000 2.700 45 T HA 0.564 4.913 4.350 -0.001 0.000 0.307 45 T C -1.810 172.868 174.700 -0.036 0.000 1.580 45 T CA 0.184 62.252 62.100 -0.053 0.000 0.992 45 T CB 1.216 70.014 68.868 -0.117 0.000 1.577 45 T HN 1.317 nan 8.240 nan 0.000 0.496 46 A N 1.928 124.711 122.820 -0.060 0.000 2.606 46 A HA 0.775 5.094 4.320 -0.001 0.000 0.293 46 A C -0.721 176.805 177.584 -0.097 0.000 1.082 46 A CA -0.818 51.178 52.037 -0.068 0.000 0.685 46 A CB 1.281 20.226 19.000 -0.092 0.000 1.284 46 A HN 1.012 nan 8.150 nan 0.000 0.408 47 N N -0.411 118.229 118.700 -0.101 0.000 2.347 47 N HA 0.203 4.942 4.740 -0.001 0.000 0.253 47 N C 0.261 175.568 175.510 -0.338 0.000 1.274 47 N CA -0.019 52.863 53.050 -0.279 0.000 0.941 47 N CB -0.163 38.164 38.487 -0.266 0.000 1.200 47 N HN 0.560 nan 8.380 nan 0.000 0.514 48 Y N -1.067 118.952 120.300 -0.469 0.000 2.333 48 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 48 Y C 2.197 177.977 175.900 -0.200 0.000 1.144 48 Y CA 1.061 58.990 58.100 -0.286 0.000 1.228 48 Y CB -0.107 38.177 38.460 -0.293 0.000 0.985 48 Y HN 0.584 nan 8.280 nan 0.000 0.542 49 E N -0.149 120.019 120.200 -0.053 0.000 2.110 49 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 49 E C 2.319 178.939 176.600 0.035 0.000 0.988 49 E CA 1.103 57.496 56.400 -0.011 0.000 0.804 49 E CB -0.117 29.592 29.700 0.014 0.000 0.745 49 E HN 0.452 nan 8.360 nan 0.000 0.458 50 A N 0.804 123.623 122.820 -0.001 0.000 1.970 50 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 50 A C 2.091 179.684 177.584 0.015 0.000 1.170 50 A CA 0.651 52.721 52.037 0.054 0.000 0.645 50 A CB -0.222 18.761 19.000 -0.029 0.000 0.816 50 A HN 0.091 nan 8.150 nan 0.000 0.447 51 R N 0.516 120.947 120.500 -0.115 0.000 2.115 51 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 51 R C 1.847 178.057 176.300 -0.150 0.000 1.111 51 R CA 1.459 57.465 56.100 -0.157 0.000 0.976 51 R CB -0.312 29.800 30.300 -0.313 0.000 0.870 51 R HN 0.719 nan 8.270 nan 0.000 0.445 52 K N -0.287 119.972 120.400 -0.235 0.000 2.574 52 K HA -0.061 4.258 4.320 -0.001 0.000 0.193 52 K C 0.323 176.601 176.600 -0.537 0.000 1.035 52 K CA 1.030 57.087 56.287 -0.383 0.000 0.982 52 K CB 0.175 32.377 32.500 -0.498 0.000 0.795 52 K HN 0.112 nan 8.250 nan 0.000 0.491 53 F N 0.067 120.004 119.950 -0.022 0.000 2.688 53 F HA 0.334 4.860 4.527 -0.001 0.000 0.310 53 F C 1.330 177.124 175.800 -0.010 0.000 1.098 53 F CA -0.148 57.846 58.000 -0.011 0.000 1.228 53 F CB 1.414 40.411 39.000 -0.005 0.000 1.042 53 F HN 0.276 nan 8.300 nan 0.000 0.557 54 G N 0.118 108.970 108.800 0.088 0.000 2.176 54 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.232 54 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.232 54 G C -0.044 174.882 174.900 0.043 0.000 0.986 54 G CA -0.020 45.112 45.100 0.053 0.000 0.643 54 G HN 0.072 nan 8.290 nan 0.000 0.522 55 V N 2.915 122.864 119.914 0.058 0.000 2.387 55 V HA 0.544 4.663 4.120 -0.001 0.000 0.260 55 V C 0.616 176.698 176.094 -0.020 0.000 1.054 55 V CA 0.927 63.250 62.300 0.038 0.000 0.967 55 V CB 0.568 32.427 31.823 0.060 0.000 1.036 55 V HN 0.720 nan 8.190 nan 0.000 0.481 56 K N 3.817 124.202 120.400 -0.024 0.000 2.499 56 K HA 0.883 5.202 4.320 -0.001 0.000 0.277 56 K C -0.433 176.143 176.600 -0.041 0.000 1.025 56 K CA -0.950 55.302 56.287 -0.058 0.000 0.900 56 K CB 1.800 34.255 32.500 -0.074 0.000 1.494 56 K HN 0.454 nan 8.250 nan 0.000 0.442 57 A N 0.027 122.814 122.820 -0.055 0.000 2.565 57 A HA 0.379 4.698 4.320 -0.001 0.000 0.237 57 A C 1.259 178.827 177.584 -0.027 0.000 1.053 57 A CA 1.339 53.351 52.037 -0.041 0.000 0.755 57 A CB -1.319 17.648 19.000 -0.055 0.000 0.980 57 A HN 1.469 nan 8.150 nan 0.000 0.506 58 G N 1.066 109.856 108.800 -0.017 0.000 2.258 58 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.233 58 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.233 58 G C 0.410 175.306 174.900 -0.006 0.000 1.006 58 G CA 0.270 45.363 45.100 -0.012 0.000 0.620 58 G HN 1.943 nan 8.290 nan 0.000 0.511 59 I N -0.327 120.242 120.570 -0.002 0.000 2.713 59 I HA 0.705 4.874 4.170 -0.001 0.000 0.300 59 I C -2.287 173.837 176.117 0.010 0.000 1.009 59 I CA -2.609 58.696 61.300 0.009 0.000 1.305 59 I CB 1.070 39.081 38.000 0.019 0.000 1.430 59 I HN -0.115 nan 8.210 nan 0.000 0.546 60 P HA 0.190 nan 4.420 nan 0.000 0.268 60 P C 0.618 177.932 177.300 0.024 0.000 1.205 60 P CA 0.051 63.163 63.100 0.019 0.000 0.771 60 P CB 0.695 32.419 31.700 0.040 0.000 0.858 61 I N 2.357 122.928 120.570 0.002 0.000 2.286 61 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 61 I C 2.059 178.178 176.117 0.004 0.000 1.115 61 I CA 1.443 62.745 61.300 0.003 0.000 1.392 61 I CB -0.482 37.489 38.000 -0.049 0.000 1.065 61 I HN 0.239 nan 8.210 nan 0.000 0.418 62 V N -0.921 119.017 119.914 0.040 0.000 2.515 62 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 62 V C 2.345 178.458 176.094 0.031 0.000 1.058 62 V CA 1.978 64.305 62.300 0.045 0.000 1.064 62 V CB -0.845 31.046 31.823 0.112 0.000 0.675 62 V HN 0.406 nan 8.190 nan 0.000 0.461 63 E N 2.022 122.248 120.200 0.044 0.000 2.072 63 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 63 E C 2.110 178.745 176.600 0.059 0.000 0.985 63 E CA 1.881 58.308 56.400 0.044 0.000 0.801 63 E CB -0.687 29.039 29.700 0.043 0.000 0.750 63 E HN 0.611 nan 8.360 nan 0.000 0.452 64 A N 0.986 123.857 122.820 0.086 0.000 1.902 64 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 64 A C 2.102 179.795 177.584 0.182 0.000 1.181 64 A CA 1.814 53.947 52.037 0.160 0.000 0.623 64 A CB -0.497 18.666 19.000 0.271 0.000 0.818 64 A HN 0.231 nan 8.150 nan 0.000 0.443 65 K N -0.251 120.184 120.400 0.057 0.000 2.209 65 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 65 K C 1.914 178.528 176.600 0.023 0.000 1.048 65 K CA 1.410 57.681 56.287 -0.027 0.000 0.940 65 K CB -0.118 32.252 32.500 -0.217 0.000 0.729 65 K HN 0.457 nan 8.250 nan 0.000 0.451 66 K N 0.486 120.902 120.400 0.026 0.000 2.103 66 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 66 K C 2.025 178.638 176.600 0.023 0.000 1.052 66 K CA 0.943 57.242 56.287 0.019 0.000 0.945 66 K CB 0.040 32.551 32.500 0.018 0.000 0.722 66 K HN 0.104 nan 8.250 nan 0.000 0.443 67 I N 0.511 121.106 120.570 0.043 0.000 2.277 67 I HA -0.140 4.030 4.170 -0.001 0.000 0.243 67 I C 0.889 177.001 176.117 -0.008 0.000 1.094 67 I CA 0.953 62.270 61.300 0.029 0.000 1.393 67 I CB 0.196 38.235 38.000 0.065 0.000 1.078 67 I HN -0.003 nan 8.210 nan 0.000 0.417 68 L N 2.344 123.599 121.223 0.053 0.000 2.495 68 L HA 0.263 4.602 4.340 -0.001 0.000 0.248 68 L C -1.687 175.270 176.870 0.146 0.000 1.229 68 L CA -1.113 53.749 54.840 0.036 0.000 0.942 68 L CB 1.075 43.157 42.059 0.037 0.000 1.242 68 L HN -0.073 nan 8.230 nan 0.000 0.484 69 P HA -0.127 nan 4.420 nan 0.000 0.222 69 P C 0.456 177.844 177.300 0.146 0.000 1.147 69 P CA 1.229 64.391 63.100 0.104 0.000 0.790 69 P CB 0.250 31.971 31.700 0.035 0.000 0.780 70 N N -0.673 118.089 118.700 0.103 0.000 2.235 70 N HA 0.237 4.977 4.740 -0.001 0.000 0.209 70 N C 0.592 176.154 175.510 0.086 0.000 1.122 70 N CA -0.468 52.634 53.050 0.087 0.000 0.845 70 N CB 0.227 38.731 38.487 0.030 0.000 1.004 70 N HN 0.112 nan 8.380 nan 0.000 0.499 71 A N 0.520 123.406 122.820 0.110 0.000 2.327 71 A HA 0.369 4.688 4.320 -0.001 0.000 0.255 71 A C 0.229 177.749 177.584 -0.106 0.000 1.099 71 A CA -0.234 51.762 52.037 -0.069 0.000 0.801 71 A CB 0.483 19.328 19.000 -0.259 0.000 1.062 71 A HN 0.012 nan 8.150 nan 0.000 0.496 72 V N 1.073 120.869 119.914 -0.198 0.000 2.364 72 V HA 0.216 4.335 4.120 -0.001 0.000 0.272 72 V C -1.115 174.825 176.094 -0.257 0.000 1.036 72 V CA 0.031 62.273 62.300 -0.097 0.000 0.880 72 V CB -0.186 31.617 31.823 -0.032 0.000 0.991 72 V HN 0.628 nan 8.190 nan 0.000 0.460 73 Y N 5.670 126.032 120.300 0.104 0.000 2.385 73 Y HA 0.596 5.145 4.550 -0.001 0.000 0.341 73 Y C 0.125 176.144 175.900 0.199 0.000 0.965 73 Y CA -0.400 57.789 58.100 0.148 0.000 1.180 73 Y CB 1.052 39.633 38.460 0.203 0.000 1.139 73 Y HN 0.450 nan 8.280 nan 0.000 0.502 74 L N 6.644 128.008 121.223 0.236 0.000 2.334 74 L HA 0.567 4.906 4.340 -0.001 0.000 0.276 74 L C -2.353 174.694 176.870 0.294 0.000 1.014 74 L CA -2.368 52.618 54.840 0.243 0.000 0.815 74 L CB 2.187 44.335 42.059 0.148 0.000 1.268 74 L HN 0.363 nan 8.230 nan 0.000 0.428 75 P HA 0.080 nan 4.420 nan 0.000 0.275 75 P C -0.699 176.717 177.300 0.194 0.000 1.228 75 P CA -0.508 62.818 63.100 0.376 0.000 0.786 75 P CB 1.079 33.002 31.700 0.372 0.000 0.927 76 M N 3.344 123.028 119.600 0.140 0.000 2.238 76 M HA 0.052 4.531 4.480 -0.001 0.000 0.350 76 M C 0.671 176.953 176.300 -0.030 0.000 1.321 76 M CA 0.538 55.918 55.300 0.134 0.000 1.097 76 M CB 0.136 32.800 32.600 0.107 0.000 1.713 76 M HN 0.225 nan 8.290 nan 0.000 0.455 77 R N 3.439 123.752 120.500 -0.312 0.000 3.057 77 R HA 0.097 4.436 4.340 -0.001 0.000 0.291 77 R C 0.597 176.249 176.300 -1.079 0.000 1.394 77 R CA -0.426 55.316 56.100 -0.597 0.000 1.630 77 R CB 0.487 30.474 30.300 -0.522 0.000 1.268 77 R HN 0.593 nan 8.270 nan 0.000 0.621 78 K N 1.830 121.886 120.400 -0.573 0.000 2.077 78 K HA -0.242 4.078 4.320 -0.001 0.000 0.213 78 K C 1.035 177.451 176.600 -0.307 0.000 1.051 78 K CA 2.098 58.158 56.287 -0.378 0.000 0.929 78 K CB 0.298 32.729 32.500 -0.115 0.000 0.715 78 K HN 0.295 nan 8.250 nan 0.000 0.451 79 E N -0.304 119.750 120.200 -0.245 0.000 2.085 79 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 79 E C 2.066 178.569 176.600 -0.161 0.000 0.994 79 E CA 1.384 57.702 56.400 -0.137 0.000 0.801 79 E CB -0.567 29.075 29.700 -0.096 0.000 0.743 79 E HN 0.125 nan 8.360 nan 0.000 0.453 80 V N 0.602 120.327 119.914 -0.315 0.000 2.307 80 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 80 V C 1.931 177.948 176.094 -0.127 0.000 1.045 80 V CA 1.782 63.932 62.300 -0.250 0.000 1.024 80 V CB -0.705 30.914 31.823 -0.340 0.000 0.651 80 V HN 0.212 nan 8.190 nan 0.000 0.449 81 Y N 0.381 120.616 120.300 -0.108 0.000 2.181 81 Y HA -0.229 4.320 4.550 -0.001 0.000 0.288 81 Y C 2.607 178.625 175.900 0.196 0.000 1.146 81 Y CA 1.334 59.396 58.100 -0.063 0.000 1.164 81 Y CB -1.219 37.099 38.460 -0.235 0.000 0.982 81 Y HN 0.271 nan 8.280 nan 0.000 0.515 82 Q N 0.627 120.569 119.800 0.236 0.000 2.124 82 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 82 Q C 2.208 178.318 176.000 0.183 0.000 0.977 82 Q CA 1.813 57.750 55.803 0.223 0.000 0.850 82 Q CB -0.298 28.515 28.738 0.126 0.000 0.901 82 Q HN 0.459 nan 8.270 nan 0.000 0.429 83 Q N -0.933 118.939 119.800 0.120 0.000 2.050 83 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 83 Q C 1.981 178.058 176.000 0.127 0.000 0.980 83 Q CA 1.788 57.646 55.803 0.092 0.000 0.840 83 Q CB -0.253 28.511 28.738 0.044 0.000 0.898 83 Q HN 0.321 nan 8.270 nan 0.000 0.424 84 V N -0.170 119.849 119.914 0.176 0.000 2.343 84 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 84 V C 2.304 178.559 176.094 0.267 0.000 1.051 84 V CA 1.832 64.255 62.300 0.204 0.000 1.036 84 V CB -0.921 31.040 31.823 0.231 0.000 0.654 84 V HN 0.468 nan 8.190 nan 0.000 0.451 85 S N 0.844 116.799 115.700 0.426 0.000 2.359 85 S HA -0.242 4.227 4.470 -0.001 0.000 0.224 85 S C 2.336 177.061 174.600 0.207 0.000 1.035 85 S CA 2.408 60.821 58.200 0.356 0.000 1.018 85 S CB -0.485 62.944 63.200 0.383 0.000 0.876 85 S HN 0.821 nan 8.310 nan 0.000 0.448 86 S N 1.544 117.343 115.700 0.165 0.000 2.382 86 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 86 S C 1.995 176.643 174.600 0.081 0.000 1.027 86 S CA 0.846 59.111 58.200 0.108 0.000 0.991 86 S CB -0.642 62.609 63.200 0.085 0.000 0.823 86 S HN 0.612 nan 8.310 nan 0.000 0.469 87 R N 0.768 121.313 120.500 0.074 0.000 2.075 87 R HA 0.133 4.472 4.340 -0.001 0.000 0.232 87 R C 2.363 178.679 176.300 0.027 0.000 1.126 87 R CA 1.608 57.733 56.100 0.043 0.000 0.963 87 R CB -0.595 29.725 30.300 0.034 0.000 0.858 87 R HN 0.486 nan 8.270 nan 0.000 0.435 88 I N 0.530 121.105 120.570 0.008 0.000 2.252 88 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 88 I C 2.302 178.449 176.117 0.051 0.000 1.102 88 I CA 0.972 62.240 61.300 -0.053 0.000 1.385 88 I CB -0.211 37.596 38.000 -0.323 0.000 1.064 88 I HN 0.118 nan 8.210 nan 0.000 0.414 89 M N 0.346 120.014 119.600 0.113 0.000 2.213 89 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 89 M C 1.879 178.227 176.300 0.080 0.000 1.062 89 M CA 1.529 56.897 55.300 0.115 0.000 1.105 89 M CB -1.480 31.180 32.600 0.100 0.000 1.385 89 M HN 0.278 nan 8.290 nan 0.000 0.417 90 N N 0.584 119.322 118.700 0.063 0.000 2.188 90 N HA -0.017 4.722 4.740 -0.001 0.000 0.184 90 N C 1.915 177.455 175.510 0.050 0.000 1.018 90 N CA 0.947 54.025 53.050 0.047 0.000 0.858 90 N CB -0.296 38.211 38.487 0.034 0.000 0.989 90 N HN 0.372 nan 8.380 nan 0.000 0.426 91 L N 0.600 121.859 121.223 0.060 0.000 2.046 91 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 91 L C 2.162 179.138 176.870 0.176 0.000 1.077 91 L CA 0.820 55.712 54.840 0.087 0.000 0.747 91 L CB -0.387 41.721 42.059 0.081 0.000 0.896 91 L HN 0.131 nan 8.230 nan 0.000 0.432 92 L N -0.720 120.604 121.223 0.168 0.000 2.093 92 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 92 L C 2.704 179.689 176.870 0.191 0.000 1.085 92 L CA 1.040 56.010 54.840 0.217 0.000 0.755 92 L CB -0.459 41.673 42.059 0.121 0.000 0.904 92 L HN 0.213 nan 8.230 nan 0.000 0.435 93 R N 0.096 120.662 120.500 0.110 0.000 2.193 93 R HA -0.166 4.174 4.340 -0.001 0.000 0.229 93 R C 1.922 178.247 176.300 0.042 0.000 1.110 93 R CA 1.000 57.144 56.100 0.073 0.000 0.988 93 R CB -0.206 30.122 30.300 0.047 0.000 0.871 93 R HN 0.492 nan 8.270 nan 0.000 0.458 94 E N -0.599 119.604 120.200 0.007 0.000 2.274 94 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 94 E C 0.973 177.441 176.600 -0.220 0.000 0.996 94 E CA 0.888 57.209 56.400 -0.132 0.000 0.840 94 E CB 0.104 29.663 29.700 -0.235 0.000 0.772 94 E HN 0.433 nan 8.360 nan 0.000 0.491 95 Y N -0.260 120.048 120.300 0.013 0.000 2.490 95 Y HA 0.137 4.687 4.550 -0.001 0.000 0.285 95 Y C 0.744 176.657 175.900 0.023 0.000 1.117 95 Y CA 0.229 58.338 58.100 0.015 0.000 1.262 95 Y CB 1.019 39.487 38.460 0.013 0.000 1.043 95 Y HN -0.206 nan 8.280 nan 0.000 0.553 96 S N -0.192 115.596 115.700 0.146 0.000 2.582 96 S HA 0.104 4.573 4.470 -0.001 0.000 0.287 96 S C 0.356 175.002 174.600 0.077 0.000 1.146 96 S CA -0.706 57.556 58.200 0.103 0.000 0.941 96 S CB 0.624 63.896 63.200 0.119 0.000 1.115 96 S HN 0.344 nan 8.310 nan 0.000 0.458 97 E N 3.838 124.070 120.200 0.054 0.000 2.204 97 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 97 E C -0.122 176.510 176.600 0.052 0.000 0.989 97 E CA 0.687 57.114 56.400 0.044 0.000 0.824 97 E CB -0.220 29.497 29.700 0.030 0.000 0.756 97 E HN 0.608 nan 8.360 nan 0.000 0.477 98 K N 1.338 121.773 120.400 0.060 0.000 2.155 98 K HA 0.322 4.641 4.320 -0.001 0.000 0.240 98 K C -0.342 176.310 176.600 0.086 0.000 1.193 98 K CA -0.087 56.238 56.287 0.064 0.000 1.104 98 K CB 0.065 32.602 32.500 0.062 0.000 1.558 98 K HN 0.178 nan 8.250 nan 0.000 0.313 99 I N 0.600 121.221 120.570 0.085 0.000 2.608 99 I HA 0.208 4.378 4.170 -0.001 0.000 0.295 99 I C -1.174 175.008 176.117 0.109 0.000 1.049 99 I CA -0.701 60.662 61.300 0.104 0.000 1.063 99 I CB 1.887 39.940 38.000 0.089 0.000 1.248 99 I HN 0.387 nan 8.210 nan 0.000 0.424 100 E N 7.942 128.235 120.200 0.155 0.000 2.186 100 E HA 0.383 4.732 4.350 -0.001 0.000 0.255 100 E C -1.307 175.399 176.600 0.176 0.000 0.881 100 E CA -0.631 55.870 56.400 0.168 0.000 0.752 100 E CB 1.250 31.074 29.700 0.207 0.000 1.176 100 E HN 0.561 nan 8.360 nan 0.000 0.421 101 I N 4.684 125.315 120.570 0.102 0.000 2.347 101 I HA 0.118 4.287 4.170 -0.001 0.000 0.294 101 I C 1.146 177.308 176.117 0.074 0.000 1.090 101 I CA -0.042 61.288 61.300 0.050 0.000 1.314 101 I CB 1.145 39.161 38.000 0.027 0.000 1.423 101 I HN 0.662 nan 8.210 nan 0.000 0.503 102 A N 4.950 127.826 122.820 0.093 0.000 1.970 102 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 102 A C 1.058 178.671 177.584 0.048 0.000 1.170 102 A CA 1.291 53.407 52.037 0.132 0.000 0.645 102 A CB -0.020 19.142 19.000 0.270 0.000 0.816 102 A HN 0.723 nan 8.150 nan 0.000 0.447 103 S N -3.026 112.655 115.700 -0.031 0.000 2.703 103 S HA 0.399 4.868 4.470 -0.001 0.000 0.273 103 S C 0.569 175.107 174.600 -0.103 0.000 1.178 103 S CA 0.084 58.259 58.200 -0.041 0.000 0.838 103 S CB -0.033 63.143 63.200 -0.041 0.000 1.178 103 S HN 0.371 nan 8.310 nan 0.000 0.494 104 I N 1.114 121.661 120.570 -0.038 0.000 2.502 104 I HA -0.145 4.024 4.170 -0.001 0.000 0.258 104 I C 0.793 176.750 176.117 -0.266 0.000 1.172 104 I CA 2.368 63.667 61.300 -0.001 0.000 1.430 104 I CB -0.117 38.020 38.000 0.228 0.000 1.086 104 I HN 0.816 nan 8.210 nan 0.000 0.440 105 D N -0.573 119.515 120.400 -0.521 0.000 2.673 105 D HA 0.154 4.793 4.640 -0.001 0.000 0.278 105 D C -0.305 175.157 176.300 -1.398 0.000 1.393 105 D CA -0.217 53.032 54.000 -1.251 0.000 0.805 105 D CB 0.027 40.295 40.800 -0.887 0.000 1.110 105 D HN 0.342 nan 8.370 nan 0.000 0.476 106 E N -0.104 119.560 120.200 -0.892 0.000 2.308 106 E HA 0.725 5.074 4.350 -0.001 0.000 0.275 106 E C -1.461 174.813 176.600 -0.543 0.000 0.890 106 E CA -1.124 54.813 56.400 -0.772 0.000 0.754 106 E CB 2.476 31.952 29.700 -0.374 0.000 1.207 106 E HN 0.222 nan 8.360 nan 0.000 0.426 107 A N 2.229 124.672 122.820 -0.627 0.000 2.520 107 A HA 0.635 4.954 4.320 -0.001 0.000 0.298 107 A C -2.012 175.404 177.584 -0.280 0.000 1.051 107 A CA -0.602 51.258 52.037 -0.293 0.000 0.690 107 A CB 0.853 19.748 19.000 -0.175 0.000 1.281 107 A HN 0.533 nan 8.150 nan 0.000 0.402 108 Y N 0.776 121.145 120.300 0.116 0.000 2.341 108 Y HA 0.622 5.171 4.550 -0.001 0.000 0.337 108 Y C -0.387 175.581 175.900 0.112 0.000 1.014 108 Y CA -0.500 57.714 58.100 0.190 0.000 1.111 108 Y CB 1.805 40.384 38.460 0.199 0.000 1.194 108 Y HN 0.495 nan 8.280 nan 0.000 0.462 109 L N 3.728 125.099 121.223 0.247 0.000 2.333 109 L HA 0.313 4.652 4.340 -0.001 0.000 0.280 109 L C -0.575 176.397 176.870 0.170 0.000 1.004 109 L CA -0.621 54.321 54.840 0.170 0.000 0.820 109 L CB 1.435 43.564 42.059 0.117 0.000 1.247 109 L HN 0.525 nan 8.230 nan 0.000 0.416 110 D N 4.076 124.559 120.400 0.139 0.000 2.411 110 D HA 0.205 4.844 4.640 -0.001 0.000 0.225 110 D C 0.545 176.905 176.300 0.100 0.000 1.156 110 D CA -0.196 53.874 54.000 0.116 0.000 0.874 110 D CB 0.676 41.529 40.800 0.088 0.000 1.034 110 D HN 0.517 nan 8.370 nan 0.000 0.502 111 I N 0.632 121.264 120.570 0.103 0.000 3.856 111 I HA 0.200 4.370 4.170 -0.001 0.000 0.333 111 I C 0.984 177.143 176.117 0.069 0.000 1.525 111 I CA -0.564 60.790 61.300 0.091 0.000 1.173 111 I CB 0.318 38.378 38.000 0.100 0.000 1.175 111 I HN -0.027 nan 8.210 nan 0.000 0.424 112 S N 1.706 117.440 115.700 0.057 0.000 2.359 112 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 112 S C 1.301 175.915 174.600 0.023 0.000 1.035 112 S CA 1.831 60.050 58.200 0.032 0.000 1.018 112 S CB -0.268 62.947 63.200 0.026 0.000 0.876 112 S HN 0.603 nan 8.310 nan 0.000 0.448 113 D N 0.614 121.031 120.400 0.029 0.000 2.363 113 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 113 D C 1.440 177.757 176.300 0.029 0.000 1.020 113 D CA 0.532 54.547 54.000 0.024 0.000 0.892 113 D CB 0.088 40.902 40.800 0.024 0.000 0.900 113 D HN 0.270 nan 8.370 nan 0.000 0.531 114 K N 0.221 120.645 120.400 0.041 0.000 2.335 114 K HA 0.115 4.435 4.320 -0.001 0.000 0.195 114 K C 1.034 177.661 176.600 0.045 0.000 1.058 114 K CA 0.256 56.574 56.287 0.050 0.000 0.988 114 K CB 1.230 33.776 32.500 0.077 0.000 0.880 114 K HN 0.150 nan 8.250 nan 0.000 0.513 115 V N -2.496 117.439 119.914 0.035 0.000 3.156 115 V HA 0.484 4.603 4.120 -0.001 0.000 0.311 115 V C 0.744 176.836 176.094 -0.002 0.000 1.208 115 V CA -1.042 61.273 62.300 0.026 0.000 1.063 115 V CB 2.329 34.177 31.823 0.041 0.000 1.098 115 V HN -0.108 nan 8.190 nan 0.000 0.452 116 R N 0.123 120.616 120.500 -0.012 0.000 2.064 116 R HA 0.293 4.632 4.340 -0.001 0.000 0.210 116 R C -0.047 176.200 176.300 -0.088 0.000 1.221 116 R CA 0.778 56.855 56.100 -0.038 0.000 1.055 116 R CB -0.069 30.218 30.300 -0.022 0.000 0.946 116 R HN 0.971 nan 8.270 nan 0.000 0.459 117 D N -1.666 118.688 120.400 -0.077 0.000 2.650 117 D HA 0.032 4.672 4.640 -0.001 0.000 0.255 117 D C 0.529 176.770 176.300 -0.099 0.000 1.135 117 D CA -0.588 53.325 54.000 -0.145 0.000 1.099 117 D CB -0.069 40.692 40.800 -0.065 0.000 1.273 117 D HN -0.111 nan 8.370 nan 0.000 0.628 118 Y N -0.658 119.666 120.300 0.040 0.000 2.395 118 Y HA 0.114 4.663 4.550 -0.001 0.000 0.293 118 Y C 2.576 178.525 175.900 0.083 0.000 1.123 118 Y CA 0.719 58.855 58.100 0.060 0.000 1.227 118 Y CB -0.364 38.121 38.460 0.041 0.000 1.012 118 Y HN 0.375 nan 8.280 nan 0.000 0.552 119 R N 0.824 121.439 120.500 0.192 0.000 2.096 119 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 119 R C 1.676 178.084 176.300 0.181 0.000 1.127 119 R CA 1.913 58.097 56.100 0.140 0.000 0.968 119 R CB -0.039 30.305 30.300 0.072 0.000 0.861 119 R HN 0.425 nan 8.270 nan 0.000 0.440 120 E N -0.022 120.261 120.200 0.138 0.000 2.028 120 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 120 E C 2.080 178.765 176.600 0.141 0.000 0.984 120 E CA 0.896 57.366 56.400 0.117 0.000 0.800 120 E CB -0.182 29.561 29.700 0.071 0.000 0.758 120 E HN 0.427 nan 8.360 nan 0.000 0.448 121 A N 1.253 124.171 122.820 0.164 0.000 1.927 121 A HA -0.275 4.044 4.320 -0.001 0.000 0.220 121 A C 2.091 179.776 177.584 0.168 0.000 1.185 121 A CA 1.833 53.975 52.037 0.175 0.000 0.639 121 A CB -0.978 18.186 19.000 0.274 0.000 0.820 121 A HN 0.428 nan 8.150 nan 0.000 0.451 122 Y N 1.352 121.708 120.300 0.093 0.000 2.145 122 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 122 Y C 2.288 178.206 175.900 0.030 0.000 1.145 122 Y CA 2.198 60.330 58.100 0.054 0.000 1.148 122 Y CB -0.243 38.248 38.460 0.053 0.000 0.981 122 Y HN 0.356 nan 8.280 nan 0.000 0.507 123 N N 0.340 119.125 118.700 0.141 0.000 2.166 123 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 123 N C 1.839 177.325 175.510 -0.041 0.000 1.019 123 N CA 1.427 54.503 53.050 0.042 0.000 0.856 123 N CB -0.644 37.904 38.487 0.102 0.000 0.993 123 N HN 0.399 nan 8.380 nan 0.000 0.426 124 L N 1.157 122.372 121.223 -0.013 0.000 2.093 124 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 124 L C 2.101 178.879 176.870 -0.154 0.000 1.085 124 L CA 1.591 56.407 54.840 -0.040 0.000 0.755 124 L CB -1.091 40.976 42.059 0.013 0.000 0.904 124 L HN 0.119 nan 8.230 nan 0.000 0.435 125 G N -0.521 108.178 108.800 -0.168 0.000 2.440 125 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 125 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 125 G C 1.543 176.281 174.900 -0.270 0.000 1.154 125 G CA 0.949 45.914 45.100 -0.226 0.000 0.767 125 G HN 0.355 nan 8.290 nan 0.000 0.552 126 L N 0.468 121.505 121.223 -0.310 0.000 2.083 126 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 126 L C 2.693 179.465 176.870 -0.163 0.000 1.083 126 L CA 1.487 56.175 54.840 -0.254 0.000 0.752 126 L CB -0.447 41.465 42.059 -0.246 0.000 0.899 126 L HN 0.166 nan 8.230 nan 0.000 0.433 127 E N -0.223 119.892 120.200 -0.142 0.000 2.077 127 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 127 E C 2.334 178.838 176.600 -0.161 0.000 0.989 127 E CA 1.284 57.632 56.400 -0.086 0.000 0.800 127 E CB -0.119 29.575 29.700 -0.010 0.000 0.746 127 E HN 0.488 nan 8.360 nan 0.000 0.452 128 I N 0.671 121.025 120.570 -0.361 0.000 2.179 128 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 128 I C 2.492 178.468 176.117 -0.236 0.000 1.088 128 I CA 1.217 62.221 61.300 -0.494 0.000 1.357 128 I CB -0.199 37.444 38.000 -0.595 0.000 1.051 128 I HN 0.034 nan 8.210 nan 0.000 0.409 129 K N 0.816 121.100 120.400 -0.193 0.000 2.032 129 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 129 K C 1.810 178.352 176.600 -0.097 0.000 1.048 129 K CA 1.973 58.179 56.287 -0.135 0.000 0.927 129 K CB -0.317 32.105 32.500 -0.129 0.000 0.712 129 K HN 0.388 nan 8.250 nan 0.000 0.441 130 N N 0.479 119.129 118.700 -0.083 0.000 2.166 130 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 130 N C 1.712 177.206 175.510 -0.026 0.000 1.019 130 N CA 0.911 53.933 53.050 -0.046 0.000 0.856 130 N CB 0.008 38.475 38.487 -0.032 0.000 0.993 130 N HN 0.024 nan 8.380 nan 0.000 0.426 131 K N 1.645 122.037 120.400 -0.013 0.000 2.025 131 K HA -0.001 4.319 4.320 -0.001 0.000 0.207 131 K C 1.586 178.186 176.600 -0.000 0.000 1.049 131 K CA 1.124 57.430 56.287 0.032 0.000 0.933 131 K CB -0.253 32.328 32.500 0.135 0.000 0.714 131 K HN 0.146 nan 8.250 nan 0.000 0.438 132 I N 0.385 120.931 120.570 -0.041 0.000 2.394 132 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 132 I C 2.027 178.099 176.117 -0.075 0.000 1.136 132 I CA 0.518 61.770 61.300 -0.078 0.000 1.425 132 I CB -0.171 37.742 38.000 -0.144 0.000 1.079 132 I HN 0.152 nan 8.210 nan 0.000 0.425 133 L N 0.803 121.989 121.223 -0.061 0.000 2.109 133 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 133 L C 2.450 179.302 176.870 -0.031 0.000 1.086 133 L CA 1.759 56.570 54.840 -0.048 0.000 0.760 133 L CB -0.535 41.499 42.059 -0.041 0.000 0.910 133 L HN 0.227 nan 8.230 nan 0.000 0.437 134 E N -0.917 119.270 120.200 -0.021 0.000 2.072 134 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 134 E C 1.824 178.417 176.600 -0.011 0.000 0.985 134 E CA 0.953 57.346 56.400 -0.011 0.000 0.801 134 E CB 0.137 29.837 29.700 -0.001 0.000 0.750 134 E HN 0.306 nan 8.360 nan 0.000 0.452 135 K N -0.031 120.361 120.400 -0.013 0.000 2.098 135 K HA -0.021 4.299 4.320 -0.001 0.000 0.203 135 K C 1.540 178.127 176.600 -0.021 0.000 1.051 135 K CA 0.905 57.185 56.287 -0.013 0.000 0.957 135 K CB 0.262 32.757 32.500 -0.008 0.000 0.738 135 K HN 0.142 nan 8.250 nan 0.000 0.447 136 E N 0.065 120.243 120.200 -0.036 0.000 2.601 136 E HA 0.061 4.410 4.350 -0.001 0.000 0.219 136 E C -0.370 176.206 176.600 -0.040 0.000 0.964 136 E CA -0.105 56.272 56.400 -0.039 0.000 1.050 136 E CB 0.746 30.411 29.700 -0.059 0.000 1.068 136 E HN -0.083 nan 8.360 nan 0.000 0.496 137 K N 0.597 120.973 120.400 -0.040 0.000 3.129 137 K HA -0.144 4.175 4.320 -0.001 0.000 0.273 137 K C -0.453 176.118 176.600 -0.048 0.000 1.123 137 K CA 0.353 56.620 56.287 -0.034 0.000 0.800 137 K CB -1.275 31.214 32.500 -0.019 0.000 1.238 137 K HN 0.152 nan 8.250 nan 0.000 0.492 138 I N 1.131 121.654 120.570 -0.077 0.000 2.377 138 I HA 0.195 4.364 4.170 -0.001 0.000 0.293 138 I C 1.038 177.089 176.117 -0.110 0.000 0.987 138 I CA -0.454 60.784 61.300 -0.104 0.000 1.185 138 I CB 1.519 39.431 38.000 -0.148 0.000 1.341 138 I HN 0.234 nan 8.210 nan 0.000 0.455 139 T N 4.433 118.936 114.554 -0.086 0.000 2.909 139 T HA 0.727 5.076 4.350 -0.001 0.000 0.286 139 T C -0.094 174.572 174.700 -0.057 0.000 1.002 139 T CA -0.539 61.526 62.100 -0.058 0.000 1.074 139 T CB 1.735 70.599 68.868 -0.008 0.000 0.984 139 T HN 0.495 nan 8.240 nan 0.000 0.495 140 V N -0.814 119.074 119.914 -0.044 0.000 3.181 140 V HA 0.876 4.996 4.120 -0.001 0.000 0.308 140 V C -0.553 175.530 176.094 -0.019 0.000 1.214 140 V CA -0.961 61.336 62.300 -0.006 0.000 1.053 140 V CB 1.755 33.579 31.823 0.002 0.000 1.069 140 V HN 1.026 nan 8.190 nan 0.000 0.441 141 T N 1.375 115.919 114.554 -0.018 0.000 2.829 141 T HA 0.721 5.070 4.350 -0.001 0.000 0.280 141 T C -0.690 173.979 174.700 -0.052 0.000 0.999 141 T CA -0.367 61.721 62.100 -0.021 0.000 0.983 141 T CB 1.573 70.452 68.868 0.020 0.000 0.968 141 T HN 0.764 nan 8.240 nan 0.000 0.446 142 V N 2.258 122.151 119.914 -0.035 0.000 2.459 142 V HA 0.801 4.921 4.120 -0.001 0.000 0.295 142 V C 0.511 176.639 176.094 0.058 0.000 1.029 142 V CA -0.635 61.648 62.300 -0.028 0.000 0.874 142 V CB 1.880 33.658 31.823 -0.075 0.000 0.985 142 V HN 1.039 nan 8.190 nan 0.000 0.438 143 G N 4.603 113.489 108.800 0.143 0.000 2.530 143 G HA2 0.780 4.739 3.960 -0.001 0.000 0.316 143 G HA3 0.780 4.739 3.960 -0.001 0.000 0.316 143 G C -1.177 173.825 174.900 0.170 0.000 1.298 143 G CA -0.442 44.764 45.100 0.177 0.000 0.948 143 G HN 0.585 nan 8.290 nan 0.000 0.486 144 I N 1.519 122.161 120.570 0.120 0.000 2.499 144 I HA 0.601 4.770 4.170 -0.001 0.000 0.288 144 I C 0.024 176.162 176.117 0.036 0.000 1.048 144 I CA -0.463 60.910 61.300 0.121 0.000 1.062 144 I CB 2.260 40.338 38.000 0.129 0.000 1.238 144 I HN 0.588 nan 8.210 nan 0.000 0.426 145 S N 3.612 119.381 115.700 0.116 0.000 2.873 145 S HA 0.334 4.803 4.470 -0.001 0.000 0.303 145 S C 0.161 174.916 174.600 0.258 0.000 1.222 145 S CA -0.596 57.642 58.200 0.064 0.000 0.923 145 S CB 1.281 64.555 63.200 0.123 0.000 1.286 145 S HN 0.730 nan 8.310 nan 0.000 0.571 146 K N 0.306 120.844 120.400 0.231 0.000 2.400 146 K HA 0.195 4.515 4.320 -0.001 0.000 0.194 146 K C 0.187 176.916 176.600 0.214 0.000 1.033 146 K CA 0.545 56.974 56.287 0.237 0.000 1.021 146 K CB -0.442 32.157 32.500 0.166 0.000 0.808 146 K HN 0.489 nan 8.250 nan 0.000 0.505 147 N N -0.675 118.181 118.700 0.261 0.000 2.934 147 N HA 0.155 4.894 4.740 -0.001 0.000 0.253 147 N C -0.343 175.324 175.510 0.261 0.000 1.466 147 N CA -1.086 52.136 53.050 0.286 0.000 0.858 147 N CB 1.179 39.929 38.487 0.439 0.000 1.459 147 N HN -0.259 nan 8.380 nan 0.000 0.532 148 K N -0.403 120.126 120.400 0.216 0.000 2.032 148 K HA -0.089 4.230 4.320 -0.001 0.000 0.209 148 K C 1.409 178.022 176.600 0.021 0.000 1.048 148 K CA 1.786 58.108 56.287 0.057 0.000 0.927 148 K CB -0.474 31.840 32.500 -0.310 0.000 0.712 148 K HN 0.343 nan 8.250 nan 0.000 0.441 149 V N 0.870 120.731 119.914 -0.087 0.000 2.255 149 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 149 V C 2.060 177.950 176.094 -0.340 0.000 1.051 149 V CA 1.872 63.978 62.300 -0.324 0.000 1.018 149 V CB -0.527 30.889 31.823 -0.679 0.000 0.641 149 V HN 0.177 nan 8.190 nan 0.000 0.445 150 F N 0.331 120.229 119.950 -0.087 0.000 2.325 150 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 150 F C 2.315 178.096 175.800 -0.033 0.000 1.090 150 F CA 0.958 58.921 58.000 -0.061 0.000 1.392 150 F CB -0.755 38.220 39.000 -0.041 0.000 1.053 150 F HN 0.071 nan 8.300 nan 0.000 0.521 151 A N -0.127 122.784 122.820 0.151 0.000 1.898 151 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 151 A C 2.268 179.846 177.584 -0.011 0.000 1.181 151 A CA 1.742 53.865 52.037 0.143 0.000 0.620 151 A CB -0.619 18.534 19.000 0.255 0.000 0.819 151 A HN 0.329 nan 8.150 nan 0.000 0.442 152 K N -0.312 119.941 120.400 -0.246 0.000 2.057 152 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 152 K C 1.810 178.272 176.600 -0.230 0.000 1.050 152 K CA 1.387 57.324 56.287 -0.583 0.000 0.935 152 K CB -0.291 31.841 32.500 -0.612 0.000 0.715 152 K HN 0.482 nan 8.250 nan 0.000 0.439 153 I N 1.139 121.611 120.570 -0.164 0.000 2.226 153 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 153 I C 2.468 178.582 176.117 -0.004 0.000 1.100 153 I CA 1.154 62.397 61.300 -0.095 0.000 1.374 153 I CB -0.372 37.547 38.000 -0.134 0.000 1.057 153 I HN 0.267 nan 8.210 nan 0.000 0.413 154 A N 0.825 123.668 122.820 0.039 0.000 1.892 154 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 154 A C 2.545 180.175 177.584 0.077 0.000 1.188 154 A CA 2.197 54.273 52.037 0.066 0.000 0.631 154 A CB -0.939 18.110 19.000 0.081 0.000 0.822 154 A HN 0.450 nan 8.150 nan 0.000 0.447 155 A N -0.232 122.657 122.820 0.115 0.000 1.898 155 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 155 A C 1.760 179.411 177.584 0.111 0.000 1.181 155 A CA 1.861 53.994 52.037 0.159 0.000 0.620 155 A CB -0.655 18.560 19.000 0.359 0.000 0.819 155 A HN 0.456 nan 8.150 nan 0.000 0.442 156 D N -0.279 120.167 120.400 0.077 0.000 2.158 156 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 156 D C 1.933 178.262 176.300 0.048 0.000 0.995 156 D CA 1.543 55.575 54.000 0.054 0.000 0.846 156 D CB -0.326 40.480 40.800 0.009 0.000 0.941 156 D HN 0.538 nan 8.370 nan 0.000 0.456 157 M N -0.235 119.390 119.600 0.041 0.000 2.288 157 M HA 0.012 4.491 4.480 -0.001 0.000 0.266 157 M C 2.040 178.361 176.300 0.035 0.000 1.072 157 M CA 1.110 56.430 55.300 0.034 0.000 1.132 157 M CB 0.153 32.771 32.600 0.030 0.000 1.386 157 M HN -0.044 nan 8.290 nan 0.000 0.432 158 A N 0.766 123.612 122.820 0.044 0.000 2.147 158 A HA 0.037 4.356 4.320 -0.001 0.000 0.211 158 A C 0.945 178.543 177.584 0.023 0.000 1.160 158 A CA -0.135 51.922 52.037 0.034 0.000 0.781 158 A CB -0.335 18.690 19.000 0.043 0.000 0.842 158 A HN 0.453 nan 8.150 nan 0.000 0.475 159 K N 1.480 121.906 120.400 0.044 0.000 2.414 159 K HA 0.269 4.588 4.320 -0.001 0.000 0.272 159 K C -2.632 173.959 176.600 -0.015 0.000 0.993 159 K CA -0.932 55.381 56.287 0.044 0.000 0.964 159 K CB 0.320 32.887 32.500 0.111 0.000 0.925 159 K HN 0.105 nan 8.250 nan 0.000 0.487 160 P HA 0.089 nan 4.420 nan 0.000 0.284 160 P C -0.872 176.376 177.300 -0.088 0.000 1.287 160 P CA -0.572 62.457 63.100 -0.119 0.000 0.824 160 P CB 0.481 31.969 31.700 -0.354 0.000 1.180 161 N N -1.132 117.552 118.700 -0.027 0.000 2.699 161 N HA -0.148 4.591 4.740 -0.001 0.000 0.256 161 N C -0.015 175.477 175.510 -0.030 0.000 0.993 161 N CA 0.269 53.303 53.050 -0.026 0.000 0.759 161 N CB -1.101 37.368 38.487 -0.030 0.000 0.906 161 N HN 0.749 nan 8.380 nan 0.000 0.541 162 G N 0.327 109.115 108.800 -0.019 0.000 3.022 162 G HA2 0.805 4.764 3.960 -0.001 0.000 0.284 162 G HA3 0.805 4.764 3.960 -0.001 0.000 0.284 162 G C -1.143 173.753 174.900 -0.008 0.000 1.375 162 G CA -0.549 44.546 45.100 -0.008 0.000 0.902 162 G HN 0.340 nan 8.290 nan 0.000 0.538 163 I N -0.640 119.942 120.570 0.021 0.000 2.731 163 I HA 0.663 4.832 4.170 -0.001 0.000 0.289 163 I C -2.001 174.185 176.117 0.115 0.000 1.399 163 I CA -0.862 60.452 61.300 0.023 0.000 1.048 163 I CB 2.235 40.177 38.000 -0.096 0.000 1.345 163 I HN 0.581 nan 8.210 nan 0.000 0.425 164 K N 5.961 126.429 120.400 0.112 0.000 2.525 164 K HA 0.686 5.005 4.320 -0.001 0.000 0.254 164 K C -2.269 174.383 176.600 0.086 0.000 0.934 164 K CA -0.473 55.881 56.287 0.111 0.000 0.802 164 K CB 2.250 34.790 32.500 0.068 0.000 1.295 164 K HN 0.335 nan 8.250 nan 0.000 0.433 165 V N 5.503 125.445 119.914 0.047 0.000 2.513 165 V HA 0.543 4.662 4.120 -0.001 0.000 0.299 165 V C -0.286 175.709 176.094 -0.165 0.000 1.035 165 V CA -0.685 61.567 62.300 -0.079 0.000 0.889 165 V CB 1.507 33.264 31.823 -0.111 0.000 0.988 165 V HN 0.714 nan 8.190 nan 0.000 0.440 166 I N 4.815 125.242 120.570 -0.238 0.000 2.464 166 I HA 0.283 4.452 4.170 -0.001 0.000 0.277 166 I C -0.222 175.672 176.117 -0.370 0.000 1.040 166 I CA -0.641 60.536 61.300 -0.206 0.000 1.153 166 I CB 1.284 39.247 38.000 -0.063 0.000 1.274 166 I HN 0.748 nan 8.210 nan 0.000 0.469 167 D N 2.965 123.133 120.400 -0.387 0.000 2.384 167 D HA 0.016 4.655 4.640 -0.001 0.000 0.244 167 D C 0.701 176.940 176.300 -0.101 0.000 1.251 167 D CA -0.257 53.559 54.000 -0.306 0.000 0.961 167 D CB 0.792 41.542 40.800 -0.083 0.000 1.116 167 D HN 0.274 nan 8.370 nan 0.000 0.484 168 D N -0.728 119.706 120.400 0.057 0.000 2.149 168 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 168 D C 1.661 177.920 176.300 -0.069 0.000 1.001 168 D CA 1.382 55.377 54.000 -0.008 0.000 0.849 168 D CB 0.084 40.908 40.800 0.040 0.000 0.939 168 D HN 0.397 nan 8.370 nan 0.000 0.449 169 E N 0.266 120.438 120.200 -0.047 0.000 2.072 169 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 169 E C 1.960 178.511 176.600 -0.082 0.000 0.982 169 E CA 0.514 56.880 56.400 -0.056 0.000 0.803 169 E CB -0.319 29.361 29.700 -0.033 0.000 0.755 169 E HN 0.475 nan 8.360 nan 0.000 0.453 170 E N 0.697 120.840 120.200 -0.096 0.000 2.268 170 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 170 E C 1.950 178.463 176.600 -0.145 0.000 0.995 170 E CA 0.384 56.727 56.400 -0.097 0.000 0.836 170 E CB 0.296 29.943 29.700 -0.088 0.000 0.763 170 E HN -0.020 nan 8.360 nan 0.000 0.491 171 V N 1.168 120.932 119.914 -0.249 0.000 2.358 171 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 171 V C 2.128 178.044 176.094 -0.297 0.000 1.047 171 V CA 1.735 63.745 62.300 -0.483 0.000 1.035 171 V CB -0.295 31.132 31.823 -0.660 0.000 0.658 171 V HN 0.207 nan 8.190 nan 0.000 0.452 172 K N -0.179 120.115 120.400 -0.177 0.000 2.097 172 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 172 K C 2.398 178.962 176.600 -0.060 0.000 1.050 172 K CA 1.335 57.562 56.287 -0.100 0.000 0.938 172 K CB -0.215 32.242 32.500 -0.071 0.000 0.718 172 K HN 0.290 nan 8.250 nan 0.000 0.442 173 R N 1.169 121.635 120.500 -0.057 0.000 2.092 173 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 173 R C 2.144 178.441 176.300 -0.005 0.000 1.119 173 R CA 0.889 56.973 56.100 -0.028 0.000 0.970 173 R CB -0.068 30.215 30.300 -0.028 0.000 0.864 173 R HN 0.138 nan 8.270 nan 0.000 0.440 174 L N 0.354 121.580 121.223 0.005 0.000 2.072 174 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 174 L C 2.355 179.282 176.870 0.095 0.000 1.079 174 L CA 1.002 55.886 54.840 0.074 0.000 0.752 174 L CB -0.303 41.863 42.059 0.178 0.000 0.906 174 L HN 0.237 nan 8.230 nan 0.000 0.436 175 I N -0.336 120.285 120.570 0.085 0.000 2.423 175 I HA -0.290 3.879 4.170 -0.001 0.000 0.254 175 I C 2.536 178.676 176.117 0.038 0.000 1.151 175 I CA 1.319 62.669 61.300 0.084 0.000 1.421 175 I CB -0.219 37.809 38.000 0.048 0.000 1.079 175 I HN 0.275 nan 8.210 nan 0.000 0.431 176 R N 0.012 120.525 120.500 0.021 0.000 2.175 176 R HA 0.062 4.402 4.340 -0.001 0.000 0.202 176 R C 1.531 177.837 176.300 0.011 0.000 1.018 176 R CA 0.555 56.661 56.100 0.011 0.000 1.029 176 R CB 0.144 30.445 30.300 0.002 0.000 0.959 176 R HN 0.369 nan 8.270 nan 0.000 0.480 177 E N 0.334 120.543 120.200 0.015 0.000 2.473 177 E HA 0.056 4.405 4.350 -0.001 0.000 0.204 177 E C -0.343 176.266 176.600 0.015 0.000 0.994 177 E CA -0.254 56.153 56.400 0.012 0.000 0.945 177 E CB 0.550 30.255 29.700 0.008 0.000 0.990 177 E HN -0.054 nan 8.360 nan 0.000 0.493 178 L N 2.795 124.033 121.223 0.025 0.000 2.361 178 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 178 L C -0.110 176.763 176.870 0.005 0.000 1.113 178 L CA -0.193 54.659 54.840 0.020 0.000 0.849 178 L CB 0.608 42.689 42.059 0.037 0.000 1.155 178 L HN -0.156 nan 8.230 nan 0.000 0.452 179 D N 4.403 124.802 120.400 -0.001 0.000 2.502 179 D HA -0.154 4.485 4.640 -0.001 0.000 0.249 179 D C 1.366 177.657 176.300 -0.015 0.000 1.188 179 D CA 0.533 54.529 54.000 -0.006 0.000 0.890 179 D CB 0.501 41.296 40.800 -0.007 0.000 1.140 179 D HN 0.726 nan 8.370 nan 0.000 0.505 180 I N 3.687 124.248 120.570 -0.014 0.000 2.657 180 I HA -0.302 3.868 4.170 -0.001 0.000 0.261 180 I C 1.928 178.031 176.117 -0.022 0.000 1.212 180 I CA 1.132 62.420 61.300 -0.021 0.000 1.453 180 I CB 0.156 38.148 38.000 -0.012 0.000 1.092 180 I HN 0.524 nan 8.210 nan 0.000 0.452 181 A N -0.080 122.730 122.820 -0.018 0.000 1.969 181 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 181 A C 1.709 179.277 177.584 -0.026 0.000 1.169 181 A CA 1.736 53.762 52.037 -0.018 0.000 0.635 181 A CB -0.450 18.542 19.000 -0.014 0.000 0.810 181 A HN 0.421 nan 8.150 nan 0.000 0.445 182 D N -0.296 120.085 120.400 -0.032 0.000 2.378 182 D HA 0.100 4.739 4.640 -0.001 0.000 0.227 182 D C 0.208 176.465 176.300 -0.072 0.000 1.012 182 D CA 0.216 54.191 54.000 -0.043 0.000 0.905 182 D CB -0.121 40.658 40.800 -0.035 0.000 0.895 182 D HN 0.174 nan 8.370 nan 0.000 0.532 183 V N 1.936 121.805 119.914 -0.075 0.000 2.583 183 V HA 0.143 4.262 4.120 -0.001 0.000 0.287 183 V C -2.016 174.040 176.094 -0.064 0.000 1.051 183 V CA -1.603 60.632 62.300 -0.109 0.000 1.010 183 V CB 1.185 32.947 31.823 -0.101 0.000 0.988 183 V HN -0.101 nan 8.190 nan 0.000 0.478 184 P HA 0.237 nan 4.420 nan 0.000 0.263 184 P C 0.848 178.122 177.300 -0.043 0.000 1.195 184 P CA 1.337 64.397 63.100 -0.067 0.000 0.762 184 P CB 0.512 32.152 31.700 -0.100 0.000 0.799 185 G N 3.241 111.994 108.800 -0.079 0.000 2.195 185 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.224 185 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.224 185 G C 0.003 174.858 174.900 -0.075 0.000 0.990 185 G CA -0.559 44.462 45.100 -0.132 0.000 0.639 185 G HN 0.462 nan 8.290 nan 0.000 0.514 186 I N 2.773 123.326 120.570 -0.029 0.000 2.347 186 I HA 0.515 4.684 4.170 -0.001 0.000 0.283 186 I C 1.254 177.357 176.117 -0.023 0.000 1.058 186 I CA -0.354 60.938 61.300 -0.013 0.000 1.202 186 I CB 0.065 38.070 38.000 0.008 0.000 1.386 186 I HN 0.155 nan 8.210 nan 0.000 0.475 187 G N 4.675 113.459 108.800 -0.026 0.000 2.510 187 G HA2 0.175 4.134 3.960 -0.001 0.000 0.280 187 G HA3 0.175 4.134 3.960 -0.001 0.000 0.280 187 G C 0.906 175.795 174.900 -0.019 0.000 1.386 187 G CA -0.355 44.730 45.100 -0.024 0.000 1.047 187 G HN 0.492 nan 8.290 nan 0.000 0.527 188 N N -0.366 118.324 118.700 -0.017 0.000 2.025 188 N HA -0.150 4.589 4.740 -0.001 0.000 0.194 188 N C 2.285 177.787 175.510 -0.013 0.000 1.044 188 N CA 0.989 54.031 53.050 -0.014 0.000 0.851 188 N CB -0.294 38.185 38.487 -0.013 0.000 1.036 188 N HN 0.305 nan 8.380 nan 0.000 0.422 189 I N 1.667 122.229 120.570 -0.015 0.000 2.087 189 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 189 I C 2.134 178.244 176.117 -0.013 0.000 1.054 189 I CA 1.540 62.832 61.300 -0.014 0.000 1.311 189 I CB -1.724 36.266 38.000 -0.017 0.000 1.024 189 I HN 0.162 nan 8.210 nan 0.000 0.402 190 T N 1.236 115.781 114.554 -0.014 0.000 2.788 190 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 190 T C 2.044 176.741 174.700 -0.005 0.000 1.044 190 T CA 1.391 63.486 62.100 -0.009 0.000 1.139 190 T CB -0.347 68.516 68.868 -0.008 0.000 0.867 190 T HN 0.483 nan 8.240 nan 0.000 0.454 191 A N 2.131 124.947 122.820 -0.007 0.000 1.865 191 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 191 A C 2.310 179.891 177.584 -0.005 0.000 1.191 191 A CA 1.493 53.526 52.037 -0.005 0.000 0.623 191 A CB -0.491 18.504 19.000 -0.008 0.000 0.826 191 A HN 0.381 nan 8.150 nan 0.000 0.444 192 E N 0.359 120.555 120.200 -0.007 0.000 2.049 192 E HA -0.232 4.117 4.350 -0.001 0.000 0.198 192 E C 1.940 178.536 176.600 -0.007 0.000 1.007 192 E CA 1.673 58.069 56.400 -0.007 0.000 0.809 192 E CB -0.498 29.197 29.700 -0.008 0.000 0.749 192 E HN 0.684 nan 8.360 nan 0.000 0.450 193 K N 0.455 120.851 120.400 -0.008 0.000 2.152 193 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 193 K C 2.418 179.014 176.600 -0.006 0.000 1.048 193 K CA 0.765 57.047 56.287 -0.008 0.000 0.933 193 K CB -0.185 32.309 32.500 -0.011 0.000 0.721 193 K HN 0.093 nan 8.250 nan 0.000 0.447 194 L N 0.911 122.132 121.223 -0.002 0.000 2.056 194 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 194 L C 2.577 179.447 176.870 -0.001 0.000 1.078 194 L CA 1.131 55.971 54.840 0.001 0.000 0.749 194 L CB -0.310 41.752 42.059 0.005 0.000 0.901 194 L HN 0.146 nan 8.230 nan 0.000 0.433 195 K N 0.781 121.180 120.400 -0.002 0.000 2.097 195 K HA -0.251 4.068 4.320 -0.001 0.000 0.206 195 K C 2.190 178.789 176.600 -0.003 0.000 1.049 195 K CA 1.469 57.755 56.287 -0.002 0.000 0.933 195 K CB 0.019 32.517 32.500 -0.003 0.000 0.717 195 K HN 0.064 nan 8.250 nan 0.000 0.442 196 K N 0.514 120.911 120.400 -0.004 0.000 2.209 196 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 196 K C 1.470 178.067 176.600 -0.005 0.000 1.048 196 K CA 0.959 57.243 56.287 -0.005 0.000 0.940 196 K CB 0.078 32.573 32.500 -0.007 0.000 0.729 196 K HN 0.205 nan 8.250 nan 0.000 0.451 197 L N -0.334 120.886 121.223 -0.004 0.000 2.592 197 L HA 0.166 4.505 4.340 -0.001 0.000 0.227 197 L C 0.860 177.730 176.870 -0.000 0.000 1.127 197 L CA 0.323 55.161 54.840 -0.003 0.000 0.884 197 L CB 0.270 42.327 42.059 -0.003 0.000 1.065 197 L HN 0.443 nan 8.230 nan 0.000 0.457 198 G N 1.297 110.097 108.800 -0.001 0.000 2.176 198 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 198 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 198 G C 0.080 174.981 174.900 0.002 0.000 1.024 198 G CA -0.156 44.945 45.100 0.001 0.000 0.755 198 G HN 0.329 nan 8.290 nan 0.000 0.507 199 I N 0.300 120.872 120.570 0.003 0.000 2.307 199 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 199 I C 0.723 176.841 176.117 0.002 0.000 1.021 199 I CA -0.665 60.637 61.300 0.004 0.000 1.224 199 I CB 1.246 39.250 38.000 0.007 0.000 1.376 199 I HN 0.102 nan 8.210 nan 0.000 0.470 200 N N 4.229 122.930 118.700 0.001 0.000 2.210 200 N HA 0.145 4.884 4.740 -0.001 0.000 0.203 200 N C -0.448 175.062 175.510 -0.000 0.000 1.175 200 N CA 0.038 53.088 53.050 -0.000 0.000 0.894 200 N CB 0.611 39.098 38.487 -0.000 0.000 1.041 200 N HN 0.325 nan 8.380 nan 0.000 0.506 201 K N 0.205 120.606 120.400 0.001 0.000 2.477 201 K HA 0.326 4.645 4.320 -0.001 0.000 0.255 201 K C 0.494 177.095 176.600 0.002 0.000 0.952 201 K CA -0.586 55.702 56.287 0.002 0.000 0.826 201 K CB 1.775 34.279 32.500 0.006 0.000 1.331 201 K HN -0.135 nan 8.250 nan 0.000 0.437 202 L N 1.191 122.415 121.223 0.001 0.000 2.081 202 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 202 L C 2.209 179.082 176.870 0.004 0.000 1.080 202 L CA 1.517 56.354 54.840 -0.004 0.000 0.754 202 L CB -0.611 41.450 42.059 0.003 0.000 0.893 202 L HN 0.509 nan 8.230 nan 0.000 0.433 203 V N -3.359 116.561 119.914 0.010 0.000 2.490 203 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 203 V C 1.922 178.021 176.094 0.009 0.000 1.061 203 V CA 1.919 64.225 62.300 0.009 0.000 1.064 203 V CB -0.770 31.057 31.823 0.007 0.000 0.670 203 V HN 0.362 nan 8.190 nan 0.000 0.461 204 D N 1.696 122.101 120.400 0.008 0.000 2.149 204 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 204 D C 2.490 178.799 176.300 0.015 0.000 0.990 204 D CA 2.358 56.364 54.000 0.010 0.000 0.839 204 D CB -0.633 40.171 40.800 0.007 0.000 0.948 204 D HN 0.770 nan 8.370 nan 0.000 0.460 205 T N -1.026 113.537 114.554 0.016 0.000 2.946 205 T HA -0.098 4.251 4.350 -0.001 0.000 0.271 205 T C 2.090 176.810 174.700 0.034 0.000 1.104 205 T CA 0.572 62.688 62.100 0.027 0.000 1.114 205 T CB -0.441 68.443 68.868 0.027 0.000 0.867 205 T HN 0.182 nan 8.240 nan 0.000 0.513 206 L N 1.568 122.806 121.223 0.024 0.000 2.341 206 L HA 0.129 4.468 4.340 -0.001 0.000 0.214 206 L C 2.295 179.180 176.870 0.025 0.000 1.115 206 L CA 0.943 55.798 54.840 0.024 0.000 0.820 206 L CB -0.350 41.718 42.059 0.015 0.000 0.944 206 L HN 0.405 nan 8.230 nan 0.000 0.452 207 S N -0.388 115.325 115.700 0.022 0.000 2.582 207 S HA 0.371 4.840 4.470 -0.001 0.000 0.249 207 S C 0.157 174.770 174.600 0.022 0.000 1.072 207 S CA -0.466 57.745 58.200 0.019 0.000 1.115 207 S CB -0.283 62.925 63.200 0.013 0.000 0.790 207 S HN 0.036 nan 8.310 nan 0.000 0.459 208 I N 0.739 121.328 120.570 0.032 0.000 2.865 208 I HA 0.538 4.707 4.170 -0.001 0.000 0.302 208 I C 0.280 176.429 176.117 0.053 0.000 1.140 208 I CA -0.804 60.516 61.300 0.034 0.000 1.021 208 I CB 1.293 39.311 38.000 0.030 0.000 1.233 208 I HN 0.395 nan 8.210 nan 0.000 0.427 209 E N 3.224 123.452 120.200 0.047 0.000 2.354 209 E HA 0.140 4.489 4.350 -0.001 0.000 0.269 209 E C 0.376 177.036 176.600 0.100 0.000 1.036 209 E CA -0.360 56.083 56.400 0.072 0.000 0.876 209 E CB 0.563 30.290 29.700 0.044 0.000 1.009 209 E HN 0.508 nan 8.360 nan 0.000 0.416 210 F N 1.916 121.870 119.950 0.007 0.000 2.046 210 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 210 F C 1.483 177.288 175.800 0.009 0.000 1.123 210 F CA 2.659 60.665 58.000 0.009 0.000 1.199 210 F CB -0.080 38.926 39.000 0.010 0.000 0.972 210 F HN 0.580 nan 8.300 nan 0.000 0.474 211 D N 0.329 120.590 120.400 -0.232 0.000 2.158 211 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 211 D C 2.141 178.294 176.300 -0.244 0.000 0.995 211 D CA 1.634 55.441 54.000 -0.323 0.000 0.846 211 D CB -0.379 40.364 40.800 -0.096 0.000 0.941 211 D HN 0.261 nan 8.370 nan 0.000 0.456 212 K N 0.587 120.907 120.400 -0.133 0.000 2.025 212 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 212 K C 1.919 178.456 176.600 -0.104 0.000 1.049 212 K CA 0.607 56.841 56.287 -0.089 0.000 0.933 212 K CB -0.614 31.864 32.500 -0.037 0.000 0.714 212 K HN 0.074 nan 8.250 nan 0.000 0.438 213 L N 1.295 122.454 121.223 -0.107 0.000 2.093 213 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 213 L C 2.229 179.013 176.870 -0.142 0.000 1.085 213 L CA 1.863 56.656 54.840 -0.078 0.000 0.755 213 L CB -0.640 41.418 42.059 -0.002 0.000 0.904 213 L HN 0.297 nan 8.230 nan 0.000 0.435 214 K N -0.716 119.491 120.400 -0.322 0.000 2.032 214 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 214 K C 1.851 178.330 176.600 -0.201 0.000 1.048 214 K CA 1.555 57.624 56.287 -0.363 0.000 0.927 214 K CB -0.692 31.357 32.500 -0.751 0.000 0.712 214 K HN 0.446 nan 8.250 nan 0.000 0.441 215 G N 0.395 109.086 108.800 -0.180 0.000 2.625 215 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.214 215 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.214 215 G C 1.263 176.117 174.900 -0.076 0.000 1.132 215 G CA 0.165 45.198 45.100 -0.111 0.000 0.782 215 G HN 0.213 nan 8.290 nan 0.000 0.538 216 M N 0.089 119.645 119.600 -0.074 0.000 2.718 216 M HA 0.321 4.800 4.480 -0.001 0.000 0.259 216 M C 2.206 178.484 176.300 -0.036 0.000 1.240 216 M CA 0.822 56.094 55.300 -0.047 0.000 1.210 216 M CB 0.015 32.592 32.600 -0.038 0.000 1.281 216 M HN 0.427 nan 8.290 nan 0.000 0.515 217 I N -3.276 117.272 120.570 -0.035 0.000 4.327 217 I HA 0.529 4.698 4.170 -0.001 0.000 0.331 217 I C 0.509 176.616 176.117 -0.018 0.000 1.348 217 I CA 0.133 61.422 61.300 -0.018 0.000 1.152 217 I CB 0.443 38.444 38.000 0.002 0.000 1.151 217 I HN 0.270 nan 8.210 nan 0.000 0.410 218 G N 2.322 111.100 108.800 -0.036 0.000 2.617 218 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.686 218 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.686 218 G C 0.020 174.918 174.900 -0.003 0.000 1.214 218 G CA 0.084 45.168 45.100 -0.028 0.000 0.796 218 G HN 0.394 nan 8.290 nan 0.000 0.654 219 E N 0.426 120.633 120.200 0.012 0.000 2.085 219 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 219 E C 2.746 179.454 176.600 0.181 0.000 0.994 219 E CA 2.151 58.626 56.400 0.125 0.000 0.801 219 E CB -0.171 29.625 29.700 0.160 0.000 0.743 219 E HN 1.078 nan 8.360 nan 0.000 0.453 220 A N 1.218 124.101 122.820 0.104 0.000 1.865 220 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 220 A C 2.122 179.778 177.584 0.120 0.000 1.191 220 A CA 1.861 53.953 52.037 0.092 0.000 0.623 220 A CB -0.443 18.576 19.000 0.033 0.000 0.826 220 A HN 0.148 nan 8.150 nan 0.000 0.444 221 K N -0.754 119.700 120.400 0.090 0.000 2.217 221 K HA 0.059 4.378 4.320 -0.001 0.000 0.202 221 K C 2.209 178.930 176.600 0.202 0.000 1.051 221 K CA 0.794 57.156 56.287 0.125 0.000 0.952 221 K CB -0.216 32.319 32.500 0.058 0.000 0.736 221 K HN 0.454 nan 8.250 nan 0.000 0.453 222 A N 1.681 124.610 122.820 0.181 0.000 1.855 222 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 222 A C 1.789 179.531 177.584 0.264 0.000 1.191 222 A CA 1.516 53.686 52.037 0.222 0.000 0.613 222 A CB -0.276 18.870 19.000 0.244 0.000 0.829 222 A HN 0.188 nan 8.150 nan 0.000 0.442 223 K N -1.604 118.968 120.400 0.287 0.000 2.097 223 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 223 K C 1.961 178.666 176.600 0.176 0.000 1.049 223 K CA 1.620 58.012 56.287 0.174 0.000 0.933 223 K CB -0.408 32.170 32.500 0.129 0.000 0.717 223 K HN 0.620 nan 8.250 nan 0.000 0.442 224 Y N 1.976 122.328 120.300 0.086 0.000 2.089 224 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 224 Y C 1.840 177.768 175.900 0.048 0.000 1.139 224 Y CA 1.438 59.586 58.100 0.080 0.000 1.123 224 Y CB -0.438 38.048 38.460 0.044 0.000 0.980 224 Y HN -0.107 nan 8.280 nan 0.000 0.493 225 L N -0.221 120.979 121.223 -0.037 0.000 2.042 225 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 225 L C 2.527 179.335 176.870 -0.103 0.000 1.076 225 L CA 1.626 56.367 54.840 -0.164 0.000 0.749 225 L CB -0.601 41.462 42.059 0.008 0.000 0.893 225 L HN 0.332 nan 8.230 nan 0.000 0.432 226 I N -0.320 120.247 120.570 -0.005 0.000 2.226 226 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 226 I C 2.757 178.869 176.117 -0.008 0.000 1.100 226 I CA 1.608 62.913 61.300 0.009 0.000 1.374 226 I CB -0.303 37.721 38.000 0.041 0.000 1.057 226 I HN 0.351 nan 8.210 nan 0.000 0.413 227 S N 0.909 116.608 115.700 -0.001 0.000 2.423 227 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 227 S C 1.942 176.567 174.600 0.042 0.000 1.014 227 S CA 0.808 59.028 58.200 0.034 0.000 0.965 227 S CB -0.643 62.612 63.200 0.092 0.000 0.785 227 S HN 0.411 nan 8.310 nan 0.000 0.495 228 L N 0.774 121.959 121.223 -0.064 0.000 2.131 228 L HA 0.131 4.470 4.340 -0.001 0.000 0.206 228 L C 3.076 179.960 176.870 0.024 0.000 1.087 228 L CA 1.007 55.803 54.840 -0.073 0.000 0.767 228 L CB -0.625 41.216 42.059 -0.364 0.000 0.917 228 L HN 0.469 nan 8.230 nan 0.000 0.441 229 A N -0.058 122.755 122.820 -0.012 0.000 1.968 229 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 229 A C 2.177 179.770 177.584 0.015 0.000 1.169 229 A CA 0.920 52.965 52.037 0.012 0.000 0.638 229 A CB -0.287 18.712 19.000 -0.001 0.000 0.812 229 A HN 0.308 nan 8.150 nan 0.000 0.446 230 R N -0.974 119.533 120.500 0.013 0.000 2.310 230 R HA 0.058 4.397 4.340 -0.001 0.000 0.202 230 R C 0.044 176.353 176.300 0.016 0.000 0.933 230 R CA 0.563 56.669 56.100 0.010 0.000 1.054 230 R CB -0.149 30.154 30.300 0.004 0.000 0.985 230 R HN 0.504 nan 8.270 nan 0.000 0.489 231 D N 1.038 121.458 120.400 0.034 0.000 2.837 231 D HA -0.189 4.451 4.640 -0.001 0.000 0.230 231 D C -0.250 176.084 176.300 0.057 0.000 1.152 231 D CA 1.023 55.048 54.000 0.042 0.000 0.736 231 D CB -0.650 40.145 40.800 -0.008 0.000 1.084 231 D HN 0.434 nan 8.370 nan 0.000 0.429 232 E N -0.717 119.524 120.200 0.068 0.000 2.501 232 E HA 0.052 4.401 4.350 -0.001 0.000 0.200 232 E C -0.152 176.493 176.600 0.074 0.000 1.016 232 E CA -0.450 55.979 56.400 0.049 0.000 0.921 232 E CB 0.370 30.082 29.700 0.019 0.000 1.034 232 E HN 0.499 nan 8.360 nan 0.000 0.468 233 Y N 2.999 123.301 120.300 0.003 0.000 2.402 233 Y HA 0.057 4.606 4.550 -0.001 0.000 0.333 233 Y C 0.440 176.353 175.900 0.021 0.000 1.076 233 Y CA -0.148 57.956 58.100 0.006 0.000 1.299 233 Y CB 0.382 38.844 38.460 0.003 0.000 1.197 233 Y HN 0.025 nan 8.280 nan 0.000 0.517 234 N N 3.870 122.280 118.700 -0.483 0.000 2.545 234 N HA 0.006 4.745 4.740 -0.001 0.000 0.283 234 N C -1.293 173.983 175.510 -0.391 0.000 1.596 234 N CA -0.297 52.568 53.050 -0.309 0.000 0.862 234 N CB 0.103 38.508 38.487 -0.135 0.000 1.422 234 N HN 0.495 nan 8.380 nan 0.000 0.489 235 E N 2.822 122.597 120.200 -0.708 0.000 2.415 235 E HA 0.139 4.488 4.350 -0.001 0.000 0.260 235 E C -1.888 174.593 176.600 -0.199 0.000 1.016 235 E CA -0.856 55.298 56.400 -0.411 0.000 0.924 235 E CB 0.975 30.438 29.700 -0.396 0.000 0.961 235 E HN 0.414 nan 8.360 nan 0.000 0.459 236 P HA 0.168 nan 4.420 nan 0.000 0.274 236 P C -0.142 177.130 177.300 -0.046 0.000 1.231 236 P CA -0.539 62.523 63.100 -0.064 0.000 0.790 236 P CB 0.719 32.390 31.700 -0.047 0.000 0.951 237 I N 1.242 121.807 120.570 -0.010 0.000 2.436 237 I HA 0.314 4.483 4.170 -0.001 0.000 0.289 237 I C 1.385 177.516 176.117 0.023 0.000 1.083 237 I CA 0.802 62.112 61.300 0.017 0.000 1.372 237 I CB -0.623 37.420 38.000 0.071 0.000 1.408 237 I HN 0.457 nan 8.210 nan 0.000 0.516 238 R N 3.172 123.684 120.500 0.021 0.000 2.750 238 R HA 0.736 5.075 4.340 -0.001 0.000 0.281 238 R C -0.146 176.178 176.300 0.041 0.000 0.972 238 R CA -0.802 55.313 56.100 0.024 0.000 0.912 238 R CB 0.490 30.795 30.300 0.009 0.000 1.187 238 R HN 0.559 nan 8.270 nan 0.000 0.464 239 T N 3.151 117.729 114.554 0.040 0.000 2.829 239 T HA 0.166 4.516 4.350 -0.001 0.000 0.293 239 T C 0.201 174.927 174.700 0.044 0.000 0.970 239 T CA 0.283 62.410 62.100 0.045 0.000 1.168 239 T CB -0.002 68.889 68.868 0.038 0.000 0.911 239 T HN 0.472 nan 8.240 nan 0.000 0.535 240 R N 2.125 122.657 120.500 0.053 0.000 2.491 240 R HA 0.405 4.744 4.340 -0.001 0.000 0.283 240 R C -0.438 175.892 176.300 0.051 0.000 1.072 240 R CA -0.305 55.826 56.100 0.052 0.000 1.048 240 R CB 0.536 30.873 30.300 0.061 0.000 0.983 240 R HN 0.445 nan 8.270 nan 0.000 0.450 241 V N 4.918 124.864 119.914 0.054 0.000 2.444 241 V HA 0.418 4.537 4.120 -0.001 0.000 0.294 241 V C -0.432 175.718 176.094 0.093 0.000 1.022 241 V CA -1.019 61.322 62.300 0.068 0.000 0.850 241 V CB 1.441 33.304 31.823 0.066 0.000 0.992 241 V HN 0.609 nan 8.190 nan 0.000 0.426 242 R N 4.852 125.422 120.500 0.116 0.000 2.504 242 R HA 0.101 4.440 4.340 -0.001 0.000 0.291 242 R C 0.694 177.157 176.300 0.272 0.000 0.974 242 R CA 0.562 56.767 56.100 0.175 0.000 1.077 242 R CB 0.448 30.850 30.300 0.170 0.000 0.926 242 R HN 0.756 nan 8.270 nan 0.000 0.407 243 K N 0.268 120.771 120.400 0.172 0.000 2.367 243 K HA 0.062 4.382 4.320 -0.001 0.000 0.195 243 K C 0.152 176.654 176.600 -0.164 0.000 1.060 243 K CA 0.328 56.621 56.287 0.009 0.000 1.022 243 K CB 0.605 33.081 32.500 -0.040 0.000 0.894 243 K HN 0.677 nan 8.250 nan 0.000 0.540 244 S N 0.003 115.751 115.700 0.079 0.000 2.550 244 S HA 0.604 5.073 4.470 -0.001 0.000 0.270 244 S C -0.994 173.780 174.600 0.290 0.000 1.145 244 S CA -0.965 57.291 58.200 0.092 0.000 0.852 244 S CB 1.669 64.854 63.200 -0.025 0.000 1.119 244 S HN 0.042 nan 8.310 nan 0.000 0.465 245 I N 1.111 121.897 120.570 0.360 0.000 2.607 245 I HA 0.739 4.909 4.170 -0.001 0.000 0.290 245 I C 0.251 176.516 176.117 0.247 0.000 1.129 245 I CA -0.473 60.990 61.300 0.271 0.000 1.042 245 I CB 2.233 40.375 38.000 0.238 0.000 1.242 245 I HN 1.077 nan 8.210 nan 0.000 0.421 246 G N 3.836 112.736 108.800 0.166 0.000 2.663 246 G HA2 0.797 4.757 3.960 -0.001 0.000 0.299 246 G HA3 0.797 4.757 3.960 -0.001 0.000 0.299 246 G C -1.998 172.973 174.900 0.117 0.000 1.372 246 G CA -0.650 44.532 45.100 0.137 0.000 0.781 246 G HN 0.516 nan 8.290 nan 0.000 0.491 247 R N -0.868 119.690 120.500 0.097 0.000 2.536 247 R HA 0.676 5.016 4.340 -0.001 0.000 0.269 247 R C -2.112 174.227 176.300 0.066 0.000 1.113 247 R CA -0.621 55.535 56.100 0.092 0.000 0.948 247 R CB 1.338 31.712 30.300 0.123 0.000 1.237 247 R HN 0.797 nan 8.270 nan 0.000 0.441 248 I N 5.405 126.007 120.570 0.054 0.000 2.569 248 I HA 0.705 4.874 4.170 -0.001 0.000 0.290 248 I C -1.126 175.014 176.117 0.039 0.000 1.088 248 I CA -0.946 60.376 61.300 0.036 0.000 1.047 248 I CB 1.938 39.947 38.000 0.016 0.000 1.237 248 I HN 0.618 nan 8.210 nan 0.000 0.421 249 V N 2.375 122.310 119.914 0.035 0.000 3.074 249 V HA 0.678 4.797 4.120 -0.001 0.000 0.314 249 V C -0.313 175.760 176.094 -0.036 0.000 1.117 249 V CA -0.436 61.886 62.300 0.036 0.000 1.014 249 V CB 1.707 33.597 31.823 0.111 0.000 1.057 249 V HN 0.705 nan 8.190 nan 0.000 0.438 250 T N 3.730 118.257 114.554 -0.046 0.000 2.837 250 T HA 0.582 4.931 4.350 -0.001 0.000 0.285 250 T C -0.061 174.494 174.700 -0.242 0.000 0.984 250 T CA -0.263 61.767 62.100 -0.117 0.000 1.049 250 T CB 0.966 69.795 68.868 -0.066 0.000 0.947 250 T HN 0.689 nan 8.240 nan 0.000 0.472 251 M N 2.711 122.050 119.600 -0.434 0.000 2.274 251 M HA 0.298 4.777 4.480 -0.001 0.000 0.344 251 M C 1.565 177.721 176.300 -0.240 0.000 1.161 251 M CA -0.895 53.943 55.300 -0.770 0.000 1.126 251 M CB 0.858 32.925 32.600 -0.888 0.000 1.522 251 M HN 0.409 nan 8.290 nan 0.000 0.461 252 K N 1.656 122.042 120.400 -0.023 0.000 2.127 252 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 252 K C 0.433 177.061 176.600 0.046 0.000 1.047 252 K CA 1.568 57.905 56.287 0.083 0.000 0.927 252 K CB -0.092 32.508 32.500 0.166 0.000 0.716 252 K HN 0.758 nan 8.250 nan 0.000 0.450 253 R N -0.609 119.897 120.500 0.009 0.000 2.707 253 R HA 0.315 4.654 4.340 -0.001 0.000 0.272 253 R C -1.031 175.253 176.300 -0.027 0.000 1.011 253 R CA -0.691 55.415 56.100 0.011 0.000 0.893 253 R CB 0.788 31.109 30.300 0.034 0.000 1.233 253 R HN -0.151 nan 8.270 nan 0.000 0.464 254 N N 0.651 119.340 118.700 -0.018 0.000 2.454 254 N HA 0.085 4.824 4.740 -0.001 0.000 0.254 254 N C -0.813 174.685 175.510 -0.021 0.000 1.228 254 N CA 0.683 53.715 53.050 -0.030 0.000 0.900 254 N CB 0.886 39.364 38.487 -0.015 0.000 1.089 254 N HN 0.517 nan 8.380 nan 0.000 0.449 255 S N 0.033 115.716 115.700 -0.029 0.000 2.588 255 S HA 0.412 4.881 4.470 -0.001 0.000 0.269 255 S C -0.692 173.899 174.600 -0.015 0.000 1.157 255 S CA -0.903 57.289 58.200 -0.013 0.000 0.824 255 S CB 1.254 64.454 63.200 -0.001 0.000 1.126 255 S HN 0.781 nan 8.310 nan 0.000 0.464 256 R N 1.775 122.272 120.500 -0.006 0.000 2.592 256 R HA 0.306 4.645 4.340 -0.001 0.000 0.439 256 R C -0.606 175.695 176.300 0.001 0.000 0.995 256 R CA -0.534 55.563 56.100 -0.006 0.000 1.141 256 R CB -0.283 30.015 30.300 -0.004 0.000 1.495 256 R HN 0.402 nan 8.270 nan 0.000 0.579 257 N N 2.523 121.226 118.700 0.005 0.000 2.439 257 N HA 0.019 4.759 4.740 -0.001 0.000 0.249 257 N C 0.940 176.455 175.510 0.008 0.000 1.003 257 N CA -0.243 52.814 53.050 0.010 0.000 0.942 257 N CB 1.292 39.789 38.487 0.017 0.000 1.115 257 N HN 0.246 nan 8.380 nan 0.000 0.505 258 L N 3.618 124.844 121.223 0.005 0.000 2.021 258 L HA -0.170 4.170 4.340 -0.001 0.000 0.215 258 L C 1.347 178.210 176.870 -0.012 0.000 1.074 258 L CA 2.000 56.837 54.840 -0.004 0.000 0.760 258 L CB -0.409 41.654 42.059 0.006 0.000 0.889 258 L HN 0.568 nan 8.230 nan 0.000 0.433 259 E N -0.073 120.130 120.200 0.004 0.000 2.153 259 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 259 E C 1.994 178.597 176.600 0.004 0.000 0.988 259 E CA 1.248 57.651 56.400 0.006 0.000 0.811 259 E CB -0.091 29.622 29.700 0.022 0.000 0.746 259 E HN 0.672 nan 8.360 nan 0.000 0.466 260 E N 0.236 120.450 120.200 0.024 0.000 2.158 260 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 260 E C 2.026 178.697 176.600 0.119 0.000 0.982 260 E CA 0.337 56.775 56.400 0.063 0.000 0.823 260 E CB 0.100 29.841 29.700 0.069 0.000 0.766 260 E HN 0.193 nan 8.360 nan 0.000 0.468 261 I N 0.557 121.166 120.570 0.064 0.000 2.406 261 I HA -0.165 4.004 4.170 -0.001 0.000 0.249 261 I C 2.255 178.372 176.117 0.001 0.000 1.122 261 I CA 0.605 61.953 61.300 0.080 0.000 1.431 261 I CB -0.138 37.859 38.000 -0.004 0.000 1.087 261 I HN -0.014 nan 8.210 nan 0.000 0.424 262 K N 0.929 121.223 120.400 -0.176 0.000 2.059 262 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 262 K C -0.463 175.757 176.600 -0.632 0.000 1.050 262 K CA 1.999 57.949 56.287 -0.562 0.000 0.927 262 K CB -1.341 30.809 32.500 -0.582 0.000 0.714 262 K HN 0.259 nan 8.250 nan 0.000 0.447 263 P HA -0.175 nan 4.420 nan 0.000 0.216 263 P C 0.810 178.017 177.300 -0.155 0.000 1.150 263 P CA 1.353 64.352 63.100 -0.167 0.000 0.837 263 P CB -0.019 31.548 31.700 -0.221 0.000 0.786 264 Y N -1.243 119.011 120.300 -0.078 0.000 2.163 264 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 264 Y C 2.285 178.161 175.900 -0.040 0.000 1.136 264 Y CA 0.765 58.843 58.100 -0.036 0.000 1.147 264 Y CB -1.327 37.109 38.460 -0.039 0.000 0.987 264 Y HN -0.142 nan 8.280 nan 0.000 0.509 265 L N -0.933 120.311 121.223 0.035 0.000 2.042 265 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 265 L C 1.900 178.816 176.870 0.076 0.000 1.076 265 L CA 1.768 56.597 54.840 -0.018 0.000 0.749 265 L CB -0.917 41.048 42.059 -0.157 0.000 0.893 265 L HN 0.069 nan 8.230 nan 0.000 0.432 266 F N -0.056 119.890 119.950 -0.006 0.000 2.186 266 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 266 F C 2.775 178.559 175.800 -0.026 0.000 1.090 266 F CA 1.312 59.258 58.000 -0.090 0.000 1.307 266 F CB -1.086 37.993 39.000 0.132 0.000 1.019 266 F HN 0.169 nan 8.300 nan 0.000 0.489 267 R N 0.458 121.086 120.500 0.213 0.000 2.092 267 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 267 R C 2.299 178.685 176.300 0.143 0.000 1.119 267 R CA 1.213 57.403 56.100 0.149 0.000 0.970 267 R CB -0.343 30.016 30.300 0.098 0.000 0.864 267 R HN 0.191 nan 8.270 nan 0.000 0.440 268 A N 0.987 123.892 122.820 0.142 0.000 1.898 268 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 268 A C 2.109 179.805 177.584 0.187 0.000 1.181 268 A CA 1.223 53.345 52.037 0.142 0.000 0.620 268 A CB -0.406 18.661 19.000 0.113 0.000 0.819 268 A HN 0.341 nan 8.150 nan 0.000 0.442 269 I N -0.549 120.124 120.570 0.171 0.000 2.202 269 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 269 I C 2.508 178.795 176.117 0.283 0.000 1.091 269 I CA 1.157 62.609 61.300 0.254 0.000 1.368 269 I CB -0.355 37.623 38.000 -0.038 0.000 1.058 269 I HN 0.270 nan 8.210 nan 0.000 0.410 270 E N 0.987 121.294 120.200 0.179 0.000 2.058 270 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 270 E C 2.055 178.792 176.600 0.229 0.000 0.997 270 E CA 1.448 57.972 56.400 0.206 0.000 0.801 270 E CB -0.261 29.540 29.700 0.168 0.000 0.746 270 E HN 0.563 nan 8.360 nan 0.000 0.450 271 E N 0.364 120.683 120.200 0.198 0.000 2.077 271 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 271 E C 2.259 179.003 176.600 0.240 0.000 0.989 271 E CA 1.049 57.569 56.400 0.199 0.000 0.800 271 E CB -0.047 29.745 29.700 0.153 0.000 0.746 271 E HN 0.041 nan 8.360 nan 0.000 0.452 272 S N 0.309 116.164 115.700 0.258 0.000 2.356 272 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 272 S C 1.781 176.432 174.600 0.085 0.000 1.032 272 S CA 1.060 59.411 58.200 0.252 0.000 1.005 272 S CB -0.359 63.138 63.200 0.495 0.000 0.867 272 S HN 0.301 nan 8.310 nan 0.000 0.449 273 Y N -0.139 120.185 120.300 0.039 0.000 2.274 273 Y HA -0.158 4.391 4.550 -0.001 0.000 0.290 273 Y C 2.282 178.180 175.900 -0.002 0.000 1.145 273 Y CA 1.408 59.454 58.100 -0.090 0.000 1.203 273 Y CB -0.363 38.048 38.460 -0.082 0.000 0.984 273 Y HN 0.309 nan 8.280 nan 0.000 0.533 274 Y N 0.964 121.319 120.300 0.092 0.000 2.145 274 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 274 Y C 2.122 178.016 175.900 -0.010 0.000 1.145 274 Y CA 1.635 59.761 58.100 0.044 0.000 1.148 274 Y CB -0.335 38.156 38.460 0.051 0.000 0.981 274 Y HN -0.070 nan 8.280 nan 0.000 0.507 275 K N -0.030 120.360 120.400 -0.016 0.000 2.209 275 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 275 K C 2.013 178.490 176.600 -0.205 0.000 1.048 275 K CA 1.214 57.433 56.287 -0.114 0.000 0.940 275 K CB -0.308 32.199 32.500 0.011 0.000 0.729 275 K HN 0.371 nan 8.250 nan 0.000 0.451 276 L N 0.867 121.940 121.223 -0.250 0.000 2.187 276 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 276 L C 0.288 176.952 176.870 -0.344 0.000 1.100 276 L CA 0.732 55.345 54.840 -0.379 0.000 0.765 276 L CB -0.756 40.994 42.059 -0.515 0.000 0.904 276 L HN 0.355 nan 8.230 nan 0.000 0.437 277 D N 0.971 121.196 120.400 -0.292 0.000 2.980 277 D HA -0.260 4.380 4.640 -0.001 0.000 0.218 277 D C 0.685 176.861 176.300 -0.206 0.000 1.225 277 D CA 1.004 54.849 54.000 -0.258 0.000 0.804 277 D CB -0.518 40.129 40.800 -0.255 0.000 0.906 277 D HN 0.462 nan 8.370 nan 0.000 0.396 278 K N -1.671 118.628 120.400 -0.168 0.000 3.610 278 K HA -0.272 4.047 4.320 -0.001 0.000 0.283 278 K C 0.543 177.051 176.600 -0.153 0.000 1.210 278 K CA 1.279 57.490 56.287 -0.127 0.000 1.026 278 K CB -0.898 31.541 32.500 -0.101 0.000 1.295 278 K HN 0.488 nan 8.250 nan 0.000 0.468 279 R N 0.941 121.288 120.500 -0.255 0.000 2.543 279 R HA 0.371 4.710 4.340 -0.001 0.000 0.277 279 R C 0.115 176.272 176.300 -0.238 0.000 1.074 279 R CA 0.075 55.984 56.100 -0.319 0.000 1.076 279 R CB 0.461 30.344 30.300 -0.695 0.000 0.993 279 R HN 0.107 nan 8.270 nan 0.000 0.459 280 I N 5.189 125.707 120.570 -0.087 0.000 2.382 280 I HA 0.289 4.459 4.170 -0.001 0.000 0.285 280 I C -2.072 174.127 176.117 0.135 0.000 1.007 280 I CA -2.335 58.961 61.300 -0.007 0.000 1.142 280 I CB 1.981 39.995 38.000 0.022 0.000 1.289 280 I HN 0.358 nan 8.210 nan 0.000 0.453 281 P HA 0.268 nan 4.420 nan 0.000 0.282 281 P C -0.580 176.803 177.300 0.140 0.000 1.249 281 P CA -0.532 62.733 63.100 0.275 0.000 0.806 281 P CB 1.829 33.728 31.700 0.331 0.000 0.984 282 K N 0.643 121.120 120.400 0.129 0.000 2.355 282 K HA 0.380 4.699 4.320 -0.001 0.000 0.198 282 K C 0.501 177.213 176.600 0.187 0.000 1.039 282 K CA -0.020 56.331 56.287 0.107 0.000 1.075 282 K CB 0.872 33.429 32.500 0.095 0.000 0.870 282 K HN 0.512 nan 8.250 nan 0.000 0.540 283 A N 1.499 124.432 122.820 0.188 0.000 2.386 283 A HA 0.689 5.008 4.320 -0.001 0.000 0.311 283 A C -1.383 176.343 177.584 0.237 0.000 1.068 283 A CA -0.671 51.490 52.037 0.207 0.000 0.743 283 A CB 1.198 20.298 19.000 0.166 0.000 1.258 283 A HN 0.214 nan 8.150 nan 0.000 0.429 284 I N 1.111 121.760 120.570 0.133 0.000 2.686 284 I HA 0.664 4.833 4.170 -0.001 0.000 0.295 284 I C -1.640 174.364 176.117 -0.189 0.000 1.114 284 I CA -0.579 60.712 61.300 -0.014 0.000 1.038 284 I CB 1.927 39.965 38.000 0.063 0.000 1.238 284 I HN 0.861 nan 8.210 nan 0.000 0.420 285 H N 4.802 123.764 119.070 -0.180 0.000 2.759 285 H HA 0.490 5.046 4.556 -0.001 0.000 0.354 285 H C -1.114 174.132 175.328 -0.137 0.000 1.074 285 H CA -0.392 55.589 56.048 -0.112 0.000 1.226 285 H CB 2.315 32.021 29.762 -0.093 0.000 1.648 285 H HN 0.229 nan 8.280 nan 0.000 0.529 286 V N 4.419 124.338 119.914 0.009 0.000 2.407 286 V HA 0.317 4.436 4.120 -0.001 0.000 0.278 286 V C -0.285 175.815 176.094 0.011 0.000 1.037 286 V CA -0.591 61.702 62.300 -0.011 0.000 0.900 286 V CB 1.368 33.187 31.823 -0.008 0.000 0.983 286 V HN 0.493 nan 8.190 nan 0.000 0.459 287 V N 4.236 124.148 119.914 -0.004 0.000 2.459 287 V HA 0.876 4.995 4.120 -0.001 0.000 0.295 287 V C 0.234 176.321 176.094 -0.012 0.000 1.029 287 V CA -0.440 61.858 62.300 -0.004 0.000 0.874 287 V CB 1.660 33.476 31.823 -0.012 0.000 0.985 287 V HN 0.987 nan 8.190 nan 0.000 0.438 288 A N 4.033 126.845 122.820 -0.013 0.000 2.401 288 A HA 0.898 5.217 4.320 -0.001 0.000 0.310 288 A C -1.097 176.474 177.584 -0.022 0.000 1.075 288 A CA -0.602 51.422 52.037 -0.022 0.000 0.746 288 A CB 2.004 20.991 19.000 -0.021 0.000 1.277 288 A HN 0.640 nan 8.150 nan 0.000 0.425 289 V N 2.496 122.393 119.914 -0.028 0.000 2.384 289 V HA 0.487 4.606 4.120 -0.001 0.000 0.287 289 V C 0.774 176.852 176.094 -0.027 0.000 1.020 289 V CA -0.107 62.178 62.300 -0.025 0.000 0.850 289 V CB 1.342 33.149 31.823 -0.026 0.000 0.987 289 V HN 1.131 nan 8.190 nan 0.000 0.436 290 T N 0.877 115.418 114.554 -0.020 0.000 2.754 290 T HA 0.201 4.550 4.350 -0.001 0.000 0.286 290 T C 1.299 175.989 174.700 -0.016 0.000 0.997 290 T CA 0.127 62.216 62.100 -0.019 0.000 0.982 290 T CB 0.783 69.643 68.868 -0.013 0.000 1.027 290 T HN 0.834 nan 8.240 nan 0.000 0.529 291 E N 0.851 121.043 120.200 -0.014 0.000 2.097 291 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 291 E C 0.931 177.528 176.600 -0.004 0.000 1.000 291 E CA 1.713 58.108 56.400 -0.009 0.000 0.804 291 E CB -0.541 29.155 29.700 -0.007 0.000 0.740 291 E HN 0.825 nan 8.360 nan 0.000 0.454 292 D N 1.225 121.622 120.400 -0.005 0.000 2.325 292 D HA 0.012 4.651 4.640 -0.001 0.000 0.234 292 D C 0.696 176.994 176.300 -0.004 0.000 1.122 292 D CA -0.101 53.898 54.000 -0.003 0.000 0.850 292 D CB -0.285 40.513 40.800 -0.003 0.000 0.921 292 D HN 0.410 nan 8.370 nan 0.000 0.513 293 L N -1.251 119.969 121.223 -0.006 0.000 4.291 293 L HA -0.221 4.119 4.340 -0.001 0.000 0.413 293 L C -0.108 176.757 176.870 -0.009 0.000 1.162 293 L CA 0.427 55.263 54.840 -0.007 0.000 0.961 293 L CB -1.712 40.345 42.059 -0.003 0.000 2.095 293 L HN 0.164 nan 8.230 nan 0.000 0.838 294 D N 0.751 121.145 120.400 -0.009 0.000 2.283 294 D HA 0.579 5.218 4.640 -0.001 0.000 0.248 294 D C 0.053 176.346 176.300 -0.012 0.000 1.072 294 D CA -0.146 53.848 54.000 -0.010 0.000 0.929 294 D CB 1.021 41.816 40.800 -0.009 0.000 1.182 294 D HN 0.168 nan 8.370 nan 0.000 0.433 295 I N 2.382 122.944 120.570 -0.012 0.000 2.354 295 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 295 I C -0.438 175.673 176.117 -0.010 0.000 0.989 295 I CA -0.823 60.469 61.300 -0.013 0.000 1.188 295 I CB 1.712 39.703 38.000 -0.015 0.000 1.342 295 I HN 0.008 nan 8.210 nan 0.000 0.457 296 V N 4.912 124.821 119.914 -0.009 0.000 2.735 296 V HA 0.642 4.761 4.120 -0.001 0.000 0.310 296 V C -0.316 175.779 176.094 0.002 0.000 1.061 296 V CA -0.417 61.881 62.300 -0.004 0.000 0.913 296 V CB 2.235 34.055 31.823 -0.004 0.000 1.005 296 V HN 0.884 nan 8.190 nan 0.000 0.428 297 S N 4.567 120.275 115.700 0.013 0.000 2.588 297 S HA 0.876 5.345 4.470 -0.001 0.000 0.275 297 S C -1.322 173.306 174.600 0.046 0.000 1.130 297 S CA -1.092 57.128 58.200 0.033 0.000 0.855 297 S CB 2.820 66.048 63.200 0.047 0.000 1.116 297 S HN 0.555 nan 8.310 nan 0.000 0.472 298 R N 0.401 120.930 120.500 0.049 0.000 2.564 298 R HA 0.770 5.109 4.340 -0.001 0.000 0.284 298 R C -0.147 176.132 176.300 -0.034 0.000 1.031 298 R CA -0.333 55.777 56.100 0.018 0.000 0.904 298 R CB 1.664 31.964 30.300 -0.000 0.000 1.199 298 R HN 1.093 nan 8.270 nan 0.000 0.443 299 G N 0.686 109.397 108.800 -0.148 0.000 2.866 299 G HA2 0.756 4.715 3.960 -0.001 0.000 0.289 299 G HA3 0.756 4.715 3.960 -0.001 0.000 0.289 299 G C -1.448 173.227 174.900 -0.375 0.000 1.396 299 G CA -0.581 44.218 45.100 -0.502 0.000 0.848 299 G HN 0.377 nan 8.290 nan 0.000 0.515 300 R N -0.840 119.425 120.500 -0.393 0.000 2.604 300 R HA 0.515 4.854 4.340 -0.001 0.000 0.261 300 R C -1.603 174.635 176.300 -0.103 0.000 1.080 300 R CA -0.457 55.510 56.100 -0.221 0.000 0.917 300 R CB 1.736 31.914 30.300 -0.204 0.000 1.252 300 R HN 0.584 nan 8.270 nan 0.000 0.456 301 T N 4.021 118.509 114.554 -0.111 0.000 2.794 301 T HA 0.524 4.874 4.350 -0.001 0.000 0.280 301 T C -0.899 173.770 174.700 -0.052 0.000 0.987 301 T CA -0.152 61.965 62.100 0.028 0.000 0.993 301 T CB 0.421 69.303 68.868 0.023 0.000 0.939 301 T HN 0.226 nan 8.240 nan 0.000 0.449 302 F N 3.532 123.471 119.950 -0.018 0.000 2.470 302 F HA 0.404 4.930 4.527 -0.001 0.000 0.329 302 F C -1.114 174.705 175.800 0.033 0.000 1.072 302 F CA -2.351 55.643 58.000 -0.010 0.000 0.989 302 F CB 1.202 40.100 39.000 -0.171 0.000 1.193 302 F HN 0.344 nan 8.300 nan 0.000 0.481 303 P HA -0.083 nan 4.420 nan 0.000 0.229 303 P C -0.270 177.205 177.300 0.292 0.000 1.160 303 P CA 1.397 64.645 63.100 0.248 0.000 0.777 303 P CB 0.026 31.856 31.700 0.216 0.000 0.814 304 H N -1.877 117.300 119.070 0.180 0.000 2.869 304 H HA 0.592 5.147 4.556 -0.001 0.000 0.342 304 H C 0.014 175.412 175.328 0.116 0.000 1.250 304 H CA -0.995 55.127 56.048 0.125 0.000 1.217 304 H CB 0.290 30.113 29.762 0.100 0.000 1.917 304 H HN -0.158 nan 8.280 nan 0.000 0.586 305 G N 0.128 108.943 108.800 0.025 0.000 2.544 305 G HA2 0.384 4.344 3.960 -0.001 0.000 0.242 305 G HA3 0.384 4.344 3.960 -0.001 0.000 0.242 305 G C -0.175 174.596 174.900 -0.214 0.000 1.247 305 G CA -0.616 44.456 45.100 -0.048 0.000 0.840 305 G HN 0.532 nan 8.290 nan 0.000 0.578 306 I N 1.645 122.110 120.570 -0.175 0.000 2.321 306 I HA 0.180 4.349 4.170 -0.001 0.000 0.291 306 I C 0.937 177.049 176.117 -0.009 0.000 0.998 306 I CA -0.488 60.680 61.300 -0.220 0.000 1.227 306 I CB 1.480 39.363 38.000 -0.196 0.000 1.368 306 I HN 0.564 nan 8.210 nan 0.000 0.466 307 S N 5.542 121.220 115.700 -0.036 0.000 2.600 307 S HA 0.171 4.640 4.470 -0.001 0.000 0.265 307 S C 1.067 175.572 174.600 -0.159 0.000 1.325 307 S CA -0.558 57.619 58.200 -0.038 0.000 1.002 307 S CB 1.552 64.726 63.200 -0.043 0.000 0.921 307 S HN 0.735 nan 8.310 nan 0.000 0.554 308 K N 0.570 120.705 120.400 -0.441 0.000 2.103 308 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 308 K C 1.628 178.104 176.600 -0.206 0.000 1.048 308 K CA 1.855 57.647 56.287 -0.826 0.000 0.930 308 K CB -0.324 31.669 32.500 -0.844 0.000 0.716 308 K HN 0.729 nan 8.250 nan 0.000 0.444 309 E N -0.330 119.785 120.200 -0.141 0.000 2.110 309 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 309 E C 1.865 178.470 176.600 0.008 0.000 0.988 309 E CA 1.558 57.911 56.400 -0.078 0.000 0.804 309 E CB -0.317 29.311 29.700 -0.120 0.000 0.745 309 E HN 0.241 nan 8.360 nan 0.000 0.458 310 T N 0.260 114.803 114.554 -0.019 0.000 2.867 310 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 310 T C 1.889 176.615 174.700 0.043 0.000 1.057 310 T CA 1.099 63.193 62.100 -0.011 0.000 1.136 310 T CB -0.268 68.531 68.868 -0.116 0.000 0.874 310 T HN 0.292 nan 8.240 nan 0.000 0.466 311 A N 0.241 123.112 122.820 0.086 0.000 1.902 311 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 311 A C 1.989 179.692 177.584 0.200 0.000 1.181 311 A CA 1.336 53.510 52.037 0.228 0.000 0.623 311 A CB -0.969 18.286 19.000 0.426 0.000 0.818 311 A HN 0.547 nan 8.150 nan 0.000 0.443 312 Y N 1.366 121.692 120.300 0.044 0.000 2.089 312 Y HA -0.267 4.283 4.550 -0.001 0.000 0.282 312 Y C 3.264 179.229 175.900 0.108 0.000 1.139 312 Y CA 2.252 60.360 58.100 0.013 0.000 1.123 312 Y CB -0.338 37.971 38.460 -0.252 0.000 0.980 312 Y HN 0.487 nan 8.280 nan 0.000 0.493 313 S N -0.383 115.457 115.700 0.233 0.000 2.368 313 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 313 S C 1.860 176.576 174.600 0.194 0.000 1.030 313 S CA 1.489 59.801 58.200 0.187 0.000 0.999 313 S CB -0.495 62.781 63.200 0.127 0.000 0.844 313 S HN 0.430 nan 8.310 nan 0.000 0.459 314 E N 1.819 122.136 120.200 0.195 0.000 2.106 314 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 314 E C 2.089 178.793 176.600 0.173 0.000 0.984 314 E CA 1.337 57.863 56.400 0.211 0.000 0.806 314 E CB -0.675 29.192 29.700 0.280 0.000 0.750 314 E HN 0.503 nan 8.360 nan 0.000 0.458 315 S N -0.608 115.199 115.700 0.178 0.000 2.370 315 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 315 S C 1.980 176.662 174.600 0.136 0.000 1.033 315 S CA 1.246 59.531 58.200 0.142 0.000 1.011 315 S CB -0.363 62.935 63.200 0.163 0.000 0.852 315 S HN 0.183 nan 8.310 nan 0.000 0.457 316 V N 1.944 121.977 119.914 0.197 0.000 2.332 316 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 316 V C 2.227 178.382 176.094 0.102 0.000 1.055 316 V CA 1.706 64.100 62.300 0.157 0.000 1.038 316 V CB -0.580 31.377 31.823 0.222 0.000 0.651 316 V HN 0.452 nan 8.190 nan 0.000 0.450 317 K N -0.196 120.269 120.400 0.109 0.000 2.097 317 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 317 K C 2.092 178.725 176.600 0.055 0.000 1.050 317 K CA 1.245 57.580 56.287 0.079 0.000 0.938 317 K CB -0.279 32.274 32.500 0.088 0.000 0.718 317 K HN 0.365 nan 8.250 nan 0.000 0.442 318 L N 0.613 121.869 121.223 0.056 0.000 2.056 318 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 318 L C 2.406 179.288 176.870 0.021 0.000 1.078 318 L CA 0.446 55.303 54.840 0.028 0.000 0.749 318 L CB -0.400 41.670 42.059 0.019 0.000 0.901 318 L HN 0.162 nan 8.230 nan 0.000 0.433 319 L N -0.153 121.085 121.223 0.026 0.000 2.017 319 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 319 L C 2.547 179.424 176.870 0.012 0.000 1.073 319 L CA 1.751 56.597 54.840 0.011 0.000 0.745 319 L CB -0.579 41.481 42.059 0.001 0.000 0.894 319 L HN 0.222 nan 8.230 nan 0.000 0.432 320 Q N -0.477 119.337 119.800 0.023 0.000 2.096 320 Q HA -0.298 4.041 4.340 -0.001 0.000 0.204 320 Q C 2.298 178.307 176.000 0.016 0.000 0.982 320 Q CA 2.147 57.963 55.803 0.021 0.000 0.850 320 Q CB -0.238 28.519 28.738 0.032 0.000 0.901 320 Q HN 0.513 nan 8.270 nan 0.000 0.422 321 K N 0.699 121.108 120.400 0.016 0.000 2.097 321 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 321 K C 1.887 178.490 176.600 0.006 0.000 1.049 321 K CA 1.031 57.323 56.287 0.010 0.000 0.933 321 K CB -0.007 32.497 32.500 0.007 0.000 0.717 321 K HN 0.158 nan 8.250 nan 0.000 0.442 322 I N 0.911 121.484 120.570 0.005 0.000 2.202 322 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 322 I C 2.112 178.230 176.117 0.000 0.000 1.091 322 I CA 1.047 62.348 61.300 0.001 0.000 1.368 322 I CB -0.229 37.771 38.000 -0.001 0.000 1.058 322 I HN 0.175 nan 8.210 nan 0.000 0.410 323 L N 0.392 121.615 121.223 0.001 0.000 2.127 323 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 323 L C 2.385 179.257 176.870 0.003 0.000 1.089 323 L CA 1.508 56.349 54.840 0.001 0.000 0.757 323 L CB -0.599 41.461 42.059 0.002 0.000 0.899 323 L HN 0.309 nan 8.230 nan 0.000 0.434 324 E N -0.004 120.199 120.200 0.005 0.000 2.152 324 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 324 E C 1.161 177.763 176.600 0.003 0.000 0.983 324 E CA 0.792 57.195 56.400 0.005 0.000 0.818 324 E CB 0.131 29.835 29.700 0.007 0.000 0.758 324 E HN 0.574 nan 8.360 nan 0.000 0.467 325 E N 0.613 120.814 120.200 0.002 0.000 2.499 325 E HA 0.113 4.462 4.350 -0.001 0.000 0.199 325 E C -0.687 175.912 176.600 -0.001 0.000 1.016 325 E CA -0.051 56.350 56.400 0.001 0.000 0.933 325 E CB 0.479 30.179 29.700 0.001 0.000 1.050 325 E HN -0.006 nan 8.360 nan 0.000 0.462 326 D N 0.055 120.454 120.400 -0.001 0.000 2.861 326 D HA 0.070 4.710 4.640 -0.001 0.000 0.216 326 D C 0.137 176.436 176.300 -0.003 0.000 1.323 326 D CA -0.250 53.749 54.000 -0.002 0.000 0.917 326 D CB 1.254 42.051 40.800 -0.004 0.000 1.582 326 D HN -0.140 nan 8.370 nan 0.000 0.576 327 E N 1.522 121.720 120.200 -0.002 0.000 2.358 327 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 327 E C 0.334 176.932 176.600 -0.003 0.000 1.010 327 E CA 0.411 56.810 56.400 -0.002 0.000 0.856 327 E CB 0.332 30.031 29.700 -0.002 0.000 0.795 327 E HN 0.286 nan 8.360 nan 0.000 0.504 328 R N 1.612 122.109 120.500 -0.005 0.000 2.738 328 R HA 0.139 4.478 4.340 -0.001 0.000 0.268 328 R C 0.177 176.472 176.300 -0.009 0.000 1.062 328 R CA 0.207 56.303 56.100 -0.006 0.000 1.158 328 R CB 0.512 30.808 30.300 -0.007 0.000 1.046 328 R HN -0.078 nan 8.270 nan 0.000 0.493 329 K N 1.388 121.782 120.400 -0.010 0.000 2.154 329 K HA 0.278 4.597 4.320 -0.001 0.000 0.264 329 K C -0.027 176.560 176.600 -0.021 0.000 1.008 329 K CA -0.311 55.968 56.287 -0.014 0.000 0.937 329 K CB 0.816 33.309 32.500 -0.012 0.000 1.002 329 K HN 0.349 nan 8.250 nan 0.000 0.469 330 I N 2.136 122.688 120.570 -0.030 0.000 2.396 330 I HA 0.179 4.348 4.170 -0.001 0.000 0.292 330 I C 1.465 177.545 176.117 -0.062 0.000 0.999 330 I CA -0.175 61.099 61.300 -0.043 0.000 1.310 330 I CB 1.447 39.418 38.000 -0.049 0.000 1.404 330 I HN 0.688 nan 8.210 nan 0.000 0.496 331 R N 4.870 125.332 120.500 -0.062 0.000 2.121 331 R HA 0.283 4.622 4.340 -0.001 0.000 0.206 331 R C 0.245 176.479 176.300 -0.111 0.000 1.094 331 R CA 0.266 56.323 56.100 -0.073 0.000 1.055 331 R CB 0.577 30.852 30.300 -0.042 0.000 0.964 331 R HN 0.562 nan 8.270 nan 0.000 0.473 332 R N 0.153 120.599 120.500 -0.091 0.000 2.750 332 R HA 0.435 4.774 4.340 -0.001 0.000 0.281 332 R C -1.472 174.779 176.300 -0.081 0.000 0.972 332 R CA -0.844 55.199 56.100 -0.096 0.000 0.912 332 R CB 2.286 32.552 30.300 -0.057 0.000 1.187 332 R HN 0.041 nan 8.270 nan 0.000 0.464 333 I N 0.299 120.821 120.570 -0.080 0.000 2.686 333 I HA 0.739 4.909 4.170 -0.001 0.000 0.295 333 I C -0.718 175.393 176.117 -0.010 0.000 1.114 333 I CA -0.124 61.148 61.300 -0.045 0.000 1.038 333 I CB 2.362 40.331 38.000 -0.052 0.000 1.238 333 I HN 0.755 nan 8.210 nan 0.000 0.420 334 G N 4.469 113.266 108.800 -0.005 0.000 2.619 334 G HA2 0.640 4.599 3.960 -0.001 0.000 0.305 334 G HA3 0.640 4.599 3.960 -0.001 0.000 0.305 334 G C -2.193 172.697 174.900 -0.017 0.000 1.330 334 G CA -0.221 44.884 45.100 0.007 0.000 0.789 334 G HN 0.881 nan 8.290 nan 0.000 0.487 335 V N -0.791 119.103 119.914 -0.035 0.000 3.114 335 V HA 0.952 5.071 4.120 -0.001 0.000 0.308 335 V C -1.213 174.771 176.094 -0.183 0.000 1.168 335 V CA -0.986 61.231 62.300 -0.139 0.000 1.015 335 V CB 2.277 33.980 31.823 -0.201 0.000 1.050 335 V HN 1.052 nan 8.190 nan 0.000 0.433 336 R N 3.106 123.423 120.500 -0.306 0.000 2.564 336 R HA 0.630 4.969 4.340 -0.001 0.000 0.284 336 R C -2.176 173.912 176.300 -0.353 0.000 1.031 336 R CA -0.413 55.560 56.100 -0.212 0.000 0.904 336 R CB 1.741 31.989 30.300 -0.086 0.000 1.199 336 R HN 0.605 nan 8.270 nan 0.000 0.443 337 F N 1.753 121.764 119.950 0.102 0.000 2.492 337 F HA 0.611 5.137 4.527 -0.001 0.000 0.327 337 F C 0.430 176.248 175.800 0.030 0.000 1.079 337 F CA -0.116 57.952 58.000 0.112 0.000 0.967 337 F CB 2.287 41.355 39.000 0.113 0.000 1.169 337 F HN 0.664 nan 8.300 nan 0.000 0.472 338 S N -0.110 115.614 115.700 0.040 0.000 2.752 338 S HA 0.580 5.049 4.470 -0.001 0.000 0.284 338 S C -1.203 173.116 174.600 -0.468 0.000 1.189 338 S CA -1.389 56.524 58.200 -0.478 0.000 0.835 338 S CB 1.599 64.638 63.200 -0.268 0.000 1.192 338 S HN 0.613 nan 8.310 nan 0.000 0.506 339 K N 0.371 120.442 120.400 -0.548 0.000 3.619 339 K HA -0.127 4.192 4.320 -0.001 0.000 0.275 339 K C -1.294 175.228 176.600 -0.129 0.000 0.993 339 K CA 0.317 56.454 56.287 -0.250 0.000 0.787 339 K CB -1.946 30.514 32.500 -0.067 0.000 1.431 339 K HN 0.420 nan 8.250 nan 0.000 0.451 340 F N 1.018 120.987 119.950 0.032 0.000 2.429 340 F HA 0.290 4.816 4.527 -0.001 0.000 0.348 340 F C 1.778 177.586 175.800 0.013 0.000 1.109 340 F CA -0.992 57.015 58.000 0.012 0.000 1.232 340 F CB 0.275 39.273 39.000 -0.003 0.000 1.157 340 F HN 0.050 nan 8.300 nan 0.000 0.564 341 I N 0.000 120.696 120.570 0.210 0.000 2.984 341 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.372 61.300 0.120 0.000 1.566 341 I CB 0.000 38.053 38.000 0.089 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494