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 3khh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 I N 0.880 121.474 120.570 0.040 0.000 2.619 2 I HA 0.556 4.718 4.170 -0.013 0.000 0.292 2 I C -0.503 175.697 176.117 0.137 0.000 1.100 2 I CA -1.240 60.115 61.300 0.093 0.000 1.043 2 I CB 2.566 40.585 38.000 0.031 0.000 1.239 2 I HN 0.281 nan 8.210 nan 0.000 0.420 3 V N 6.325 126.358 119.914 0.199 0.000 2.604 3 V HA 0.491 4.603 4.120 -0.013 0.000 0.305 3 V C -0.571 175.664 176.094 0.235 0.000 1.043 3 V CA -0.648 61.783 62.300 0.219 0.000 0.888 3 V CB 2.365 34.341 31.823 0.255 0.000 0.995 3 V HN 0.500 nan 8.190 nan 0.000 0.429 4 L N 4.870 126.221 121.223 0.213 0.000 2.325 4 L HA 0.648 4.980 4.340 -0.013 0.000 0.281 4 L C -1.357 175.628 176.870 0.192 0.000 1.004 4 L CA -0.486 54.454 54.840 0.167 0.000 0.823 4 L CB 1.366 43.474 42.059 0.082 0.000 1.236 4 L HN 0.671 nan 8.230 nan 0.000 0.415 5 F N 5.981 125.928 119.950 -0.005 0.000 2.427 5 F HA 0.629 5.146 4.527 -0.018 0.000 0.346 5 F C -0.958 174.749 175.800 -0.154 0.000 1.120 5 F CA -0.608 57.300 58.000 -0.153 0.000 1.033 5 F CB 1.384 40.264 39.000 -0.201 0.000 1.126 5 F HN 0.093 nan 8.300 nan 0.000 0.462 6 V N 5.324 124.761 119.914 -0.795 0.000 2.483 6 V HA 0.382 4.494 4.120 -0.013 0.000 0.295 6 V C -0.913 174.554 176.094 -1.046 0.000 1.035 6 V CA -0.628 61.288 62.300 -0.640 0.000 0.896 6 V CB 1.543 33.207 31.823 -0.265 0.000 0.986 6 V HN 0.691 nan 8.190 nan 0.000 0.447 7 D N 3.420 123.436 120.400 -0.640 0.000 2.686 7 D HA 0.366 4.998 4.640 -0.013 0.000 0.249 7 D C -1.022 175.186 176.300 -0.154 0.000 1.260 7 D CA -0.482 53.186 54.000 -0.554 0.000 0.910 7 D CB 1.315 41.911 40.800 -0.339 0.000 1.323 7 D HN 0.159 nan 8.370 nan 0.000 0.561 8 F N 1.908 121.661 119.950 -0.328 0.000 2.504 8 F HA 0.210 4.731 4.527 -0.010 0.000 0.369 8 F C 1.095 176.812 175.800 -0.138 0.000 1.082 8 F CA -0.884 56.956 58.000 -0.267 0.000 1.216 8 F CB 0.031 38.762 39.000 -0.449 0.000 1.108 8 F HN 0.101 nan 8.300 nan 0.000 0.554 9 D N 3.718 124.157 120.400 0.065 0.000 2.417 9 D HA -0.008 4.624 4.640 -0.013 0.000 0.250 9 D C 0.498 176.742 176.300 -0.093 0.000 1.166 9 D CA 0.139 54.176 54.000 0.062 0.000 0.881 9 D CB -0.024 40.801 40.800 0.041 0.000 1.164 9 D HN 0.642 nan 8.370 nan 0.000 0.467 10 Y N 0.342 120.751 120.300 0.181 0.000 2.958 10 Y HA -0.355 4.187 4.550 -0.013 0.000 0.212 10 Y C 0.593 176.538 175.900 0.074 0.000 1.168 10 Y CA -0.348 57.816 58.100 0.106 0.000 0.896 10 Y CB -2.394 36.152 38.460 0.143 0.000 1.183 10 Y HN 0.309 nan 8.280 nan 0.000 0.476 11 F N 1.588 121.427 119.950 -0.185 0.000 2.065 11 F HA -0.255 4.264 4.527 -0.014 0.000 0.298 11 F C 2.006 177.715 175.800 -0.151 0.000 1.112 11 F CA 1.938 59.832 58.000 -0.177 0.000 1.212 11 F CB -0.690 38.259 39.000 -0.086 0.000 0.975 11 F HN 0.375 nan 8.300 nan 0.000 0.476 12 Y N 0.305 120.312 120.300 -0.489 0.000 2.181 12 Y HA -0.055 4.485 4.550 -0.017 0.000 0.288 12 Y C 2.687 178.268 175.900 -0.533 0.000 1.146 12 Y CA 0.662 58.171 58.100 -0.985 0.000 1.164 12 Y CB -1.843 36.082 38.460 -0.892 0.000 0.982 12 Y HN 0.154 nan 8.280 nan 0.000 0.515 13 A N -0.136 122.678 122.820 -0.010 0.000 1.873 13 A HA -0.221 4.091 4.320 -0.013 0.000 0.215 13 A C 2.256 179.910 177.584 0.115 0.000 1.186 13 A CA 1.591 53.701 52.037 0.122 0.000 0.616 13 A CB -0.814 18.352 19.000 0.276 0.000 0.823 13 A HN 0.475 nan 8.150 nan 0.000 0.442 14 Q N -0.405 119.394 119.800 -0.002 0.000 2.077 14 Q HA -0.172 4.160 4.340 -0.013 0.000 0.206 14 Q C 2.214 178.149 176.000 -0.108 0.000 0.989 14 Q CA 2.065 57.770 55.803 -0.163 0.000 0.853 14 Q CB -0.354 28.082 28.738 -0.504 0.000 0.907 14 Q HN 0.514 nan 8.270 nan 0.000 0.418 15 V N 1.302 121.088 119.914 -0.214 0.000 2.295 15 V HA -0.252 3.860 4.120 -0.013 0.000 0.246 15 V C 2.171 178.259 176.094 -0.011 0.000 1.049 15 V CA 1.815 64.026 62.300 -0.148 0.000 1.024 15 V CB -0.580 31.093 31.823 -0.251 0.000 0.648 15 V HN 0.340 nan 8.190 nan 0.000 0.447 16 E N 0.028 120.241 120.200 0.022 0.000 2.130 16 E HA -0.270 4.072 4.350 -0.013 0.000 0.196 16 E C 2.183 178.814 176.600 0.052 0.000 0.998 16 E CA 1.478 57.921 56.400 0.071 0.000 0.806 16 E CB -0.222 29.531 29.700 0.087 0.000 0.738 16 E HN 0.706 nan 8.360 nan 0.000 0.459 17 E N 0.198 120.429 120.200 0.053 0.000 2.051 17 E HA -0.124 4.218 4.350 -0.013 0.000 0.192 17 E C 2.263 178.885 176.600 0.038 0.000 0.991 17 E CA 0.994 57.429 56.400 0.059 0.000 0.799 17 E CB 0.085 29.844 29.700 0.098 0.000 0.748 17 E HN 0.012 nan 8.360 nan 0.000 0.449 18 V N 1.068 120.995 119.914 0.022 0.000 2.255 18 V HA -0.255 3.857 4.120 -0.013 0.000 0.247 18 V C 2.107 178.212 176.094 0.019 0.000 1.051 18 V CA 1.409 63.718 62.300 0.015 0.000 1.018 18 V CB -0.333 31.491 31.823 0.002 0.000 0.641 18 V HN 0.247 nan 8.190 nan 0.000 0.445 19 L N 0.543 121.780 121.223 0.024 0.000 2.642 19 L HA 0.029 4.361 4.340 -0.013 0.000 0.236 19 L C 0.942 177.826 176.870 0.024 0.000 1.169 19 L CA 1.362 56.217 54.840 0.025 0.000 0.851 19 L CB -0.675 41.403 42.059 0.031 0.000 0.968 19 L HN 0.488 nan 8.230 nan 0.000 0.453 20 N N -1.692 117.024 118.700 0.026 0.000 3.111 20 N HA 0.110 4.842 4.740 -0.013 0.000 0.200 20 N C -2.336 173.190 175.510 0.028 0.000 1.464 20 N CA -0.740 52.325 53.050 0.026 0.000 0.758 20 N CB 0.815 39.319 38.487 0.029 0.000 1.548 20 N HN -0.215 nan 8.380 nan 0.000 0.595 21 P HA -0.094 nan 4.420 nan 0.000 0.228 21 P C 1.459 178.775 177.300 0.026 0.000 1.151 21 P CA 1.071 64.187 63.100 0.026 0.000 0.770 21 P CB 0.252 31.965 31.700 0.021 0.000 0.786 22 S N -0.735 114.978 115.700 0.022 0.000 2.400 22 S HA -0.161 4.301 4.470 -0.013 0.000 0.232 22 S C 1.705 176.318 174.600 0.022 0.000 1.025 22 S CA 1.154 59.366 58.200 0.020 0.000 0.993 22 S CB -1.323 61.888 63.200 0.018 0.000 0.808 22 S HN -0.027 nan 8.310 nan 0.000 0.478 23 L N 0.948 122.186 121.223 0.026 0.000 2.362 23 L HA 0.321 4.653 4.340 -0.013 0.000 0.219 23 L C 1.165 178.055 176.870 0.033 0.000 1.134 23 L CA 0.875 55.731 54.840 0.026 0.000 0.807 23 L CB -1.371 40.706 42.059 0.031 0.000 0.927 23 L HN 0.263 nan 8.230 nan 0.000 0.447 24 K N 0.185 120.608 120.400 0.039 0.000 2.451 24 K HA 0.340 4.652 4.320 -0.013 0.000 0.280 24 K C 1.279 177.901 176.600 0.036 0.000 1.020 24 K CA 0.959 57.275 56.287 0.047 0.000 1.008 24 K CB 0.000 32.528 32.500 0.046 0.000 0.917 24 K HN 0.256 nan 8.250 nan 0.000 0.478 25 G N 2.861 111.684 108.800 0.038 0.000 2.225 25 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.254 25 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.254 25 G C -0.031 174.888 174.900 0.032 0.000 0.988 25 G CA 0.472 45.592 45.100 0.033 0.000 0.625 25 G HN 0.560 nan 8.290 nan 0.000 0.527 26 K N 1.266 121.680 120.400 0.023 0.000 2.098 26 K HA 0.516 4.828 4.320 -0.013 0.000 0.261 26 K C -2.500 174.098 176.600 -0.002 0.000 0.987 26 K CA -2.065 54.228 56.287 0.011 0.000 0.916 26 K CB 1.389 33.891 32.500 0.002 0.000 1.039 26 K HN -0.021 nan 8.250 nan 0.000 0.455 27 P HA 0.061 nan 4.420 nan 0.000 0.276 27 P C -1.088 176.145 177.300 -0.111 0.000 1.253 27 P CA -0.248 62.825 63.100 -0.045 0.000 0.766 27 P CB 0.693 32.372 31.700 -0.035 0.000 0.845 28 V N 5.385 125.234 119.914 -0.109 0.000 2.448 28 V HA 0.352 4.464 4.120 -0.013 0.000 0.295 28 V C -0.026 175.981 176.094 -0.145 0.000 1.025 28 V CA -0.637 61.592 62.300 -0.118 0.000 0.859 28 V CB 2.302 34.110 31.823 -0.026 0.000 0.988 28 V HN 0.213 nan 8.190 nan 0.000 0.431 29 V N 5.592 125.367 119.914 -0.232 0.000 2.487 29 V HA 0.468 4.580 4.120 -0.013 0.000 0.298 29 V C -0.286 175.795 176.094 -0.022 0.000 1.028 29 V CA -0.685 61.514 62.300 -0.169 0.000 0.860 29 V CB 2.081 33.694 31.823 -0.349 0.000 0.991 29 V HN 0.577 nan 8.190 nan 0.000 0.427 30 V N 3.980 123.935 119.914 0.068 0.000 2.370 30 V HA 0.338 4.450 4.120 -0.013 0.000 0.279 30 V C 0.096 176.294 176.094 0.174 0.000 1.029 30 V CA -0.341 62.040 62.300 0.135 0.000 0.870 30 V CB 1.266 33.187 31.823 0.163 0.000 0.984 30 V HN 1.009 nan 8.190 nan 0.000 0.451 31 C N 5.259 124.673 119.300 0.191 0.000 2.366 31 C HA 0.818 5.270 4.460 -0.013 0.000 0.345 31 C C 0.262 175.370 174.990 0.198 0.000 1.209 31 C CA -0.786 58.355 59.018 0.204 0.000 2.050 31 C CB 0.867 28.739 27.740 0.220 0.000 2.359 31 C HN 0.756 nan 8.230 nan 0.000 0.527 32 V N -0.228 119.812 119.914 0.209 0.000 2.769 32 V HA 0.541 4.653 4.120 -0.013 0.000 0.312 32 V C -0.592 175.671 176.094 0.282 0.000 1.061 32 V CA -0.650 61.783 62.300 0.221 0.000 0.931 32 V CB 1.559 33.499 31.823 0.195 0.000 1.010 32 V HN 0.653 nan 8.190 nan 0.000 0.433 33 F N 3.917 123.926 119.950 0.098 0.000 2.659 33 F HA 0.460 4.978 4.527 -0.014 0.000 0.360 33 F C 1.166 177.023 175.800 0.094 0.000 1.218 33 F CA -0.133 57.922 58.000 0.092 0.000 1.317 33 F CB -0.462 38.579 39.000 0.067 0.000 1.697 33 F HN 0.857 nan 8.300 nan 0.000 0.637 34 S N 0.945 116.645 115.700 -0.000 0.000 2.661 34 S HA 0.475 4.937 4.470 -0.013 0.000 0.265 34 S C 1.651 176.150 174.600 -0.169 0.000 1.225 34 S CA -0.222 57.971 58.200 -0.012 0.000 0.986 34 S CB 0.939 64.202 63.200 0.105 0.000 1.008 34 S HN 0.519 nan 8.310 nan 0.000 0.565 35 G N 1.420 110.123 108.800 -0.162 0.000 2.679 35 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.217 35 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.217 35 G C 1.556 176.231 174.900 -0.376 0.000 1.267 35 G CA 0.704 45.663 45.100 -0.234 0.000 0.799 35 G HN 0.653 nan 8.290 nan 0.000 0.606 36 R N 0.111 120.233 120.500 -0.630 0.000 2.081 36 R HA -0.014 4.318 4.340 -0.013 0.000 0.235 36 R C 0.714 176.584 176.300 -0.716 0.000 1.131 36 R CA 0.599 56.191 56.100 -0.846 0.000 0.960 36 R CB -0.638 28.773 30.300 -1.481 0.000 0.856 36 R HN 0.390 nan 8.270 nan 0.000 0.436 37 F N 1.912 121.760 119.950 -0.169 0.000 2.441 37 F HA 0.232 4.751 4.527 -0.013 0.000 0.337 37 F C 0.667 176.245 175.800 -0.370 0.000 1.182 37 F CA -0.650 57.241 58.000 -0.183 0.000 1.279 37 F CB 0.218 39.152 39.000 -0.110 0.000 1.614 37 F HN 0.005 nan 8.300 nan 0.000 0.574 38 E N -0.372 119.654 120.200 -0.291 0.000 2.335 38 E HA 0.008 4.350 4.350 -0.013 0.000 0.191 38 E C 0.061 176.641 176.600 -0.034 0.000 1.077 38 E CA 0.144 56.217 56.400 -0.545 0.000 1.010 38 E CB -0.130 29.367 29.700 -0.338 0.000 1.141 38 E HN 0.542 nan 8.360 nan 0.000 0.452 39 D N 0.102 120.547 120.400 0.075 0.000 2.856 39 D HA 0.006 4.638 4.640 -0.013 0.000 0.283 39 D C 1.322 177.784 176.300 0.270 0.000 1.051 39 D CA 0.046 54.160 54.000 0.189 0.000 0.965 39 D CB -0.084 40.782 40.800 0.109 0.000 1.201 39 D HN 0.020 nan 8.370 nan 0.000 0.474 40 S N -0.733 115.097 115.700 0.216 0.000 2.847 40 S HA 0.551 5.013 4.470 -0.013 0.000 0.254 40 S C 0.641 175.371 174.600 0.217 0.000 1.039 40 S CA 0.087 58.398 58.200 0.185 0.000 1.113 40 S CB 1.281 64.509 63.200 0.046 0.000 1.092 40 S HN 0.815 nan 8.310 nan 0.000 0.620 41 G N 1.720 110.665 108.800 0.241 0.000 2.750 41 G HA2 0.184 4.136 3.960 -0.013 0.000 0.228 41 G HA3 0.184 4.136 3.960 -0.013 0.000 0.228 41 G C -0.340 174.639 174.900 0.131 0.000 1.367 41 G CA -0.469 44.760 45.100 0.215 0.000 0.871 41 G HN 1.029 nan 8.290 nan 0.000 0.560 42 A N -1.782 121.131 122.820 0.154 0.000 2.527 42 A HA 0.854 5.166 4.320 -0.013 0.000 0.293 42 A C -0.087 177.564 177.584 0.112 0.000 1.117 42 A CA 0.158 52.245 52.037 0.082 0.000 0.723 42 A CB 1.767 20.903 19.000 0.227 0.000 1.313 42 A HN 2.014 nan 8.150 nan 0.000 0.411 43 V N 1.786 121.743 119.914 0.072 0.000 2.479 43 V HA 0.346 4.458 4.120 -0.013 0.000 0.281 43 V C 1.395 177.559 176.094 0.118 0.000 1.031 43 V CA 0.708 63.067 62.300 0.098 0.000 1.038 43 V CB 0.207 32.063 31.823 0.055 0.000 0.981 43 V HN 1.154 nan 8.190 nan 0.000 0.478 44 A N 4.685 127.599 122.820 0.157 0.000 1.861 44 A HA 0.204 4.517 4.320 -0.013 0.000 0.212 44 A C 1.052 178.721 177.584 0.142 0.000 1.199 44 A CA 1.090 53.245 52.037 0.196 0.000 0.613 44 A CB 0.074 19.255 19.000 0.301 0.000 0.846 44 A HN 0.712 nan 8.150 nan 0.000 0.446 45 T N -1.668 112.962 114.554 0.126 0.000 2.894 45 T HA 0.648 4.990 4.350 -0.013 0.000 0.309 45 T C -0.920 173.802 174.700 0.037 0.000 1.208 45 T CA 0.121 62.253 62.100 0.054 0.000 1.016 45 T CB 1.827 70.709 68.868 0.022 0.000 1.192 45 T HN 0.799 nan 8.240 nan 0.000 0.491 46 A N 2.347 125.155 122.820 -0.019 0.000 2.435 46 A HA 0.804 5.116 4.320 -0.013 0.000 0.304 46 A C -0.164 177.325 177.584 -0.158 0.000 1.064 46 A CA -0.994 50.997 52.037 -0.076 0.000 0.727 46 A CB 0.933 19.866 19.000 -0.111 0.000 1.284 46 A HN 0.869 nan 8.150 nan 0.000 0.415 47 N N 0.165 118.736 118.700 -0.215 0.000 2.354 47 N HA 0.088 4.820 4.740 -0.013 0.000 0.246 47 N C 0.191 175.399 175.510 -0.502 0.000 1.285 47 N CA 0.065 52.754 53.050 -0.601 0.000 0.925 47 N CB -0.088 38.138 38.487 -0.435 0.000 1.174 47 N HN 0.546 nan 8.380 nan 0.000 0.478 48 Y N -0.740 119.149 120.300 -0.686 0.000 2.333 48 Y HA -0.073 4.469 4.550 -0.014 0.000 0.290 48 Y C 1.668 177.430 175.900 -0.229 0.000 1.144 48 Y CA 1.225 59.111 58.100 -0.356 0.000 1.228 48 Y CB -0.224 38.064 38.460 -0.288 0.000 0.985 48 Y HN 0.590 nan 8.280 nan 0.000 0.542 49 E N -0.540 119.618 120.200 -0.070 0.000 2.338 49 E HA -0.101 4.241 4.350 -0.013 0.000 0.197 49 E C 2.043 178.683 176.600 0.065 0.000 1.007 49 E CA 0.973 57.371 56.400 -0.003 0.000 0.849 49 E CB -0.239 29.474 29.700 0.021 0.000 0.774 49 E HN 0.440 nan 8.360 nan 0.000 0.506 50 A N -0.055 122.751 122.820 -0.023 0.000 2.035 50 A HA 0.124 4.436 4.320 -0.013 0.000 0.208 50 A C 1.924 179.492 177.584 -0.026 0.000 1.206 50 A CA 0.146 52.200 52.037 0.029 0.000 0.773 50 A CB 0.124 19.087 19.000 -0.062 0.000 0.878 50 A HN -0.002 nan 8.150 nan 0.000 0.469 51 R N 0.240 120.628 120.500 -0.188 0.000 2.092 51 R HA -0.065 4.267 4.340 -0.013 0.000 0.231 51 R C 1.892 178.063 176.300 -0.214 0.000 1.119 51 R CA 1.407 57.355 56.100 -0.254 0.000 0.970 51 R CB -0.215 29.771 30.300 -0.523 0.000 0.864 51 R HN 0.430 nan 8.270 nan 0.000 0.440 52 K N -0.374 119.863 120.400 -0.271 0.000 2.173 52 K HA -0.174 4.138 4.320 -0.013 0.000 0.207 52 K C 1.077 177.361 176.600 -0.526 0.000 1.046 52 K CA 1.546 57.569 56.287 -0.441 0.000 0.929 52 K CB -0.061 32.035 32.500 -0.674 0.000 0.720 52 K HN 0.123 nan 8.250 nan 0.000 0.453 53 F N -1.150 118.769 119.950 -0.053 0.000 2.664 53 F HA 0.249 4.768 4.527 -0.014 0.000 0.303 53 F C 1.260 177.034 175.800 -0.044 0.000 1.092 53 F CA 0.234 58.211 58.000 -0.040 0.000 1.305 53 F CB 1.067 40.047 39.000 -0.033 0.000 1.054 53 F HN 0.118 nan 8.300 nan 0.000 0.565 54 G N 0.076 108.903 108.800 0.045 0.000 2.163 54 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.213 54 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.213 54 G C -0.113 174.785 174.900 -0.002 0.000 0.991 54 G CA -0.151 44.954 45.100 0.008 0.000 0.653 54 G HN 0.075 nan 8.290 nan 0.000 0.518 55 V N 2.719 122.635 119.914 0.003 0.000 2.352 55 V HA 0.449 4.562 4.120 -0.013 0.000 0.253 55 V C 0.726 176.786 176.094 -0.058 0.000 1.083 55 V CA 0.732 63.026 62.300 -0.010 0.000 0.993 55 V CB 0.364 32.193 31.823 0.010 0.000 1.111 55 V HN 0.612 nan 8.190 nan 0.000 0.490 56 K N 3.749 124.119 120.400 -0.051 0.000 2.340 56 K HA 0.896 5.208 4.320 -0.013 0.000 0.244 56 K C -0.134 176.447 176.600 -0.032 0.000 0.973 56 K CA -0.859 55.389 56.287 -0.066 0.000 0.828 56 K CB 1.959 34.416 32.500 -0.071 0.000 1.226 56 K HN 0.430 nan 8.250 nan 0.000 0.437 57 A N 0.635 123.440 122.820 -0.025 0.000 2.603 57 A HA 0.318 4.630 4.320 -0.013 0.000 0.235 57 A C 1.351 178.952 177.584 0.028 0.000 1.035 57 A CA 1.195 53.240 52.037 0.012 0.000 0.755 57 A CB -1.347 17.661 19.000 0.013 0.000 0.954 57 A HN 1.391 nan 8.150 nan 0.000 0.511 58 G N 1.115 109.949 108.800 0.057 0.000 2.225 58 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.254 58 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.254 58 G C 0.445 175.369 174.900 0.040 0.000 0.988 58 G CA 0.482 45.637 45.100 0.092 0.000 0.625 58 G HN 2.124 nan 8.290 nan 0.000 0.527 59 I N 0.407 120.952 120.570 -0.041 0.000 2.696 59 I HA 0.581 4.743 4.170 -0.013 0.000 0.284 59 I C -1.667 174.244 176.117 -0.343 0.000 1.129 59 I CA -2.153 59.054 61.300 -0.155 0.000 1.410 59 I CB 0.719 38.661 38.000 -0.096 0.000 1.399 59 I HN -0.025 nan 8.210 nan 0.000 0.579 60 P HA 0.066 nan 4.420 nan 0.000 0.271 60 P C 0.726 177.830 177.300 -0.327 0.000 1.218 60 P CA -0.238 62.360 63.100 -0.836 0.000 0.780 60 P CB 0.959 32.021 31.700 -1.063 0.000 0.901 61 I N 2.470 122.921 120.570 -0.198 0.000 2.286 61 I HA -0.160 4.002 4.170 -0.013 0.000 0.248 61 I C 2.471 178.514 176.117 -0.123 0.000 1.115 61 I CA 1.318 62.565 61.300 -0.088 0.000 1.392 61 I CB -1.304 36.667 38.000 -0.047 0.000 1.065 61 I HN 0.175 nan 8.210 nan 0.000 0.418 62 V N 0.942 120.780 119.914 -0.126 0.000 2.453 62 V HA -0.281 3.831 4.120 -0.013 0.000 0.252 62 V C 2.335 178.375 176.094 -0.091 0.000 1.068 62 V CA 2.029 64.269 62.300 -0.101 0.000 1.070 62 V CB -0.251 31.530 31.823 -0.069 0.000 0.664 62 V HN 0.443 nan 8.190 nan 0.000 0.461 63 E N -0.480 119.652 120.200 -0.112 0.000 2.122 63 E HA 0.001 4.343 4.350 -0.013 0.000 0.190 63 E C 2.299 178.875 176.600 -0.040 0.000 0.977 63 E CA 0.920 57.272 56.400 -0.080 0.000 0.820 63 E CB -0.265 29.371 29.700 -0.107 0.000 0.770 63 E HN 0.693 nan 8.360 nan 0.000 0.462 64 A N 1.490 124.298 122.820 -0.021 0.000 1.908 64 A HA -0.238 4.074 4.320 -0.013 0.000 0.218 64 A C 2.035 179.675 177.584 0.092 0.000 1.181 64 A CA 1.637 53.715 52.037 0.068 0.000 0.627 64 A CB -0.265 18.843 19.000 0.180 0.000 0.818 64 A HN -0.028 nan 8.150 nan 0.000 0.445 65 K N -0.024 120.386 120.400 0.017 0.000 2.148 65 K HA -0.026 4.286 4.320 -0.013 0.000 0.204 65 K C 1.908 178.505 176.600 -0.006 0.000 1.050 65 K CA 1.329 57.609 56.287 -0.012 0.000 0.942 65 K CB -0.100 32.320 32.500 -0.135 0.000 0.724 65 K HN 0.498 nan 8.250 nan 0.000 0.446 66 K N -0.245 120.145 120.400 -0.017 0.000 2.211 66 K HA -0.053 4.259 4.320 -0.013 0.000 0.203 66 K C 1.745 178.337 176.600 -0.012 0.000 1.050 66 K CA 1.154 57.431 56.287 -0.018 0.000 0.945 66 K CB 0.007 32.494 32.500 -0.022 0.000 0.732 66 K HN 0.149 nan 8.250 nan 0.000 0.451 67 I N 0.126 120.697 120.570 0.001 0.000 2.364 67 I HA -0.098 4.064 4.170 -0.013 0.000 0.241 67 I C 0.774 176.870 176.117 -0.036 0.000 1.082 67 I CA 0.701 61.998 61.300 -0.006 0.000 1.401 67 I CB 0.280 38.295 38.000 0.026 0.000 1.126 67 I HN -0.060 nan 8.210 nan 0.000 0.429 68 L N 2.609 123.840 121.223 0.014 0.000 2.502 68 L HA 0.283 4.615 4.340 -0.013 0.000 0.247 68 L C -1.759 175.167 176.870 0.094 0.000 1.180 68 L CA -1.133 53.705 54.840 -0.002 0.000 0.956 68 L CB 0.910 42.962 42.059 -0.013 0.000 1.282 68 L HN -0.030 nan 8.230 nan 0.000 0.470 69 P HA -0.054 nan 4.420 nan 0.000 0.226 69 P C 0.441 177.800 177.300 0.099 0.000 1.153 69 P CA 0.932 64.072 63.100 0.067 0.000 0.777 69 P CB 0.367 32.072 31.700 0.008 0.000 0.794 70 N N -0.333 118.402 118.700 0.059 0.000 2.280 70 N HA 0.152 4.884 4.740 -0.013 0.000 0.192 70 N C 0.831 176.369 175.510 0.047 0.000 1.109 70 N CA -0.070 53.008 53.050 0.047 0.000 0.855 70 N CB -0.051 38.436 38.487 -0.000 0.000 0.974 70 N HN 0.111 nan 8.380 nan 0.000 0.482 71 A N 0.375 123.225 122.820 0.050 0.000 2.386 71 A HA 0.345 4.657 4.320 -0.013 0.000 0.246 71 A C 0.303 177.800 177.584 -0.145 0.000 1.089 71 A CA -0.234 51.736 52.037 -0.112 0.000 0.790 71 A CB 0.456 19.282 19.000 -0.290 0.000 1.042 71 A HN -0.005 nan 8.150 nan 0.000 0.497 72 V N 1.216 120.994 119.914 -0.227 0.000 2.406 72 V HA 0.217 4.329 4.120 -0.013 0.000 0.272 72 V C -0.991 174.919 176.094 -0.306 0.000 1.043 72 V CA 0.128 62.346 62.300 -0.135 0.000 0.915 72 V CB -0.108 31.680 31.823 -0.058 0.000 0.988 72 V HN 0.632 nan 8.190 nan 0.000 0.466 73 Y N 5.588 125.905 120.300 0.028 0.000 2.342 73 Y HA 0.619 5.160 4.550 -0.014 0.000 0.338 73 Y C 0.056 175.982 175.900 0.044 0.000 0.965 73 Y CA -0.442 57.680 58.100 0.036 0.000 1.159 73 Y CB 1.235 39.714 38.460 0.030 0.000 1.157 73 Y HN 0.451 nan 8.280 nan 0.000 0.486 74 L N 6.543 127.854 121.223 0.147 0.000 2.334 74 L HA 0.573 4.905 4.340 -0.013 0.000 0.276 74 L C -2.304 174.646 176.870 0.134 0.000 1.014 74 L CA -2.357 52.555 54.840 0.120 0.000 0.815 74 L CB 1.945 44.062 42.059 0.096 0.000 1.268 74 L HN 0.393 nan 8.230 nan 0.000 0.428 75 P HA 0.068 nan 4.420 nan 0.000 0.271 75 P C -0.878 176.484 177.300 0.103 0.000 1.216 75 P CA -0.480 62.675 63.100 0.092 0.000 0.776 75 P CB 0.866 32.596 31.700 0.050 0.000 0.881 76 M N 2.956 122.621 119.600 0.109 0.000 2.211 76 M HA 0.331 4.803 4.480 -0.013 0.000 0.356 76 M C -0.211 176.075 176.300 -0.024 0.000 1.216 76 M CA 0.357 55.736 55.300 0.132 0.000 1.134 76 M CB 0.916 33.600 32.600 0.140 0.000 1.564 76 M HN 0.151 nan 8.290 nan 0.000 0.463 77 R N 3.575 123.922 120.500 -0.254 0.000 2.587 77 R HA 0.202 4.534 4.340 -0.013 0.000 0.283 77 R C 0.378 176.075 176.300 -1.005 0.000 1.472 77 R CA -0.423 55.355 56.100 -0.537 0.000 1.578 77 R CB 0.602 30.625 30.300 -0.463 0.000 1.130 77 R HN 0.865 nan 8.270 nan 0.000 0.602 78 K N 2.040 122.136 120.400 -0.507 0.000 2.103 78 K HA -0.214 4.098 4.320 -0.013 0.000 0.207 78 K C 1.923 178.364 176.600 -0.265 0.000 1.048 78 K CA 1.869 57.959 56.287 -0.328 0.000 0.930 78 K CB 0.367 32.823 32.500 -0.073 0.000 0.716 78 K HN 0.398 nan 8.250 nan 0.000 0.444 79 E N 0.702 120.767 120.200 -0.225 0.000 2.118 79 E HA -0.165 4.177 4.350 -0.013 0.000 0.195 79 E C 1.897 178.411 176.600 -0.144 0.000 0.992 79 E CA 1.566 57.893 56.400 -0.122 0.000 0.804 79 E CB -0.726 28.926 29.700 -0.080 0.000 0.741 79 E HN 0.203 nan 8.360 nan 0.000 0.458 80 V N 0.819 120.549 119.914 -0.306 0.000 2.295 80 V HA -0.257 3.855 4.120 -0.013 0.000 0.246 80 V C 2.353 178.389 176.094 -0.097 0.000 1.049 80 V CA 1.987 64.140 62.300 -0.245 0.000 1.024 80 V CB -0.971 30.641 31.823 -0.352 0.000 0.648 80 V HN 0.157 nan 8.190 nan 0.000 0.447 81 Y N 0.155 120.438 120.300 -0.028 0.000 2.421 81 Y HA -0.134 4.406 4.550 -0.016 0.000 0.292 81 Y C 2.517 178.585 175.900 0.280 0.000 1.136 81 Y CA 0.971 59.093 58.100 0.036 0.000 1.255 81 Y CB -0.937 37.504 38.460 -0.033 0.000 0.991 81 Y HN 0.275 nan 8.280 nan 0.000 0.552 82 Q N 0.638 120.605 119.800 0.277 0.000 2.083 82 Q HA -0.158 4.174 4.340 -0.013 0.000 0.198 82 Q C 2.156 178.281 176.000 0.208 0.000 0.969 82 Q CA 1.582 57.536 55.803 0.251 0.000 0.838 82 Q CB -0.197 28.630 28.738 0.149 0.000 0.900 82 Q HN 0.458 nan 8.270 nan 0.000 0.436 83 Q N -0.794 119.094 119.800 0.147 0.000 2.002 83 Q HA -0.113 4.219 4.340 -0.013 0.000 0.204 83 Q C 2.022 178.116 176.000 0.156 0.000 0.988 83 Q CA 2.219 58.091 55.803 0.115 0.000 0.843 83 Q CB -0.371 28.409 28.738 0.069 0.000 0.908 83 Q HN 0.309 nan 8.270 nan 0.000 0.420 84 V N 0.029 120.065 119.914 0.203 0.000 2.252 84 V HA -0.322 3.790 4.120 -0.013 0.000 0.249 84 V C 2.318 178.585 176.094 0.289 0.000 1.056 84 V CA 2.026 64.469 62.300 0.239 0.000 1.022 84 V CB -1.210 30.785 31.823 0.286 0.000 0.641 84 V HN 0.493 nan 8.190 nan 0.000 0.445 85 S N -0.194 115.779 115.700 0.456 0.000 2.359 85 S HA -0.271 4.191 4.470 -0.013 0.000 0.223 85 S C 2.189 176.911 174.600 0.204 0.000 1.039 85 S CA 2.371 60.782 58.200 0.353 0.000 1.042 85 S CB -0.457 62.976 63.200 0.389 0.000 0.915 85 S HN 0.624 nan 8.310 nan 0.000 0.439 86 S N 1.226 117.029 115.700 0.172 0.000 2.399 86 S HA -0.014 4.448 4.470 -0.013 0.000 0.231 86 S C 1.958 176.608 174.600 0.083 0.000 1.022 86 S CA 0.955 59.223 58.200 0.114 0.000 0.983 86 S CB -0.331 62.926 63.200 0.095 0.000 0.803 86 S HN 0.527 nan 8.310 nan 0.000 0.480 87 R N 0.532 121.079 120.500 0.078 0.000 2.092 87 R HA 0.052 4.384 4.340 -0.013 0.000 0.231 87 R C 2.109 178.423 176.300 0.024 0.000 1.119 87 R CA 1.108 57.236 56.100 0.046 0.000 0.970 87 R CB -0.471 29.853 30.300 0.041 0.000 0.864 87 R HN 0.424 nan 8.270 nan 0.000 0.440 88 I N 0.521 121.094 120.570 0.006 0.000 2.252 88 I HA -0.253 3.909 4.170 -0.013 0.000 0.245 88 I C 2.267 178.404 176.117 0.034 0.000 1.102 88 I CA 0.934 62.200 61.300 -0.057 0.000 1.385 88 I CB -0.174 37.644 38.000 -0.303 0.000 1.064 88 I HN 0.099 nan 8.210 nan 0.000 0.414 89 M N 0.319 119.972 119.600 0.089 0.000 2.159 89 M HA -0.179 4.293 4.480 -0.013 0.000 0.263 89 M C 1.963 178.306 176.300 0.071 0.000 1.063 89 M CA 1.615 56.971 55.300 0.095 0.000 1.110 89 M CB -1.655 31.000 32.600 0.092 0.000 1.374 89 M HN 0.255 nan 8.290 nan 0.000 0.411 90 N N 0.827 119.560 118.700 0.053 0.000 2.104 90 N HA -0.083 4.649 4.740 -0.013 0.000 0.190 90 N C 1.896 177.426 175.510 0.033 0.000 1.024 90 N CA 1.121 54.193 53.050 0.037 0.000 0.853 90 N CB -0.486 38.016 38.487 0.025 0.000 1.008 90 N HN 0.390 nan 8.380 nan 0.000 0.424 91 L N 0.422 121.670 121.223 0.043 0.000 2.131 91 L HA -0.075 4.257 4.340 -0.013 0.000 0.210 91 L C 2.109 179.077 176.870 0.162 0.000 1.092 91 L CA 0.669 55.548 54.840 0.065 0.000 0.759 91 L CB -0.336 41.766 42.059 0.071 0.000 0.903 91 L HN 0.161 nan 8.230 nan 0.000 0.435 92 L N -0.855 120.464 121.223 0.160 0.000 2.109 92 L HA -0.146 4.186 4.340 -0.013 0.000 0.207 92 L C 2.751 179.735 176.870 0.190 0.000 1.086 92 L CA 0.928 55.898 54.840 0.218 0.000 0.760 92 L CB -0.452 41.681 42.059 0.124 0.000 0.910 92 L HN 0.210 nan 8.230 nan 0.000 0.437 93 R N 0.586 121.147 120.500 0.102 0.000 2.127 93 R HA -0.200 4.132 4.340 -0.013 0.000 0.238 93 R C 2.047 178.360 176.300 0.022 0.000 1.134 93 R CA 1.671 57.808 56.100 0.062 0.000 0.975 93 R CB -0.175 30.148 30.300 0.039 0.000 0.865 93 R HN 0.531 nan 8.270 nan 0.000 0.447 94 E N -0.709 119.464 120.200 -0.045 0.000 2.478 94 E HA -0.179 4.163 4.350 -0.013 0.000 0.198 94 E C 0.671 177.090 176.600 -0.300 0.000 1.046 94 E CA 0.944 57.233 56.400 -0.184 0.000 0.870 94 E CB 0.047 29.590 29.700 -0.262 0.000 0.818 94 E HN 0.434 nan 8.360 nan 0.000 0.527 95 Y N 0.574 120.881 120.300 0.011 0.000 2.464 95 Y HA 0.245 4.786 4.550 -0.015 0.000 0.288 95 Y C 1.128 177.041 175.900 0.021 0.000 1.133 95 Y CA 0.395 58.503 58.100 0.014 0.000 1.223 95 Y CB 0.937 39.404 38.460 0.012 0.000 1.187 95 Y HN -0.021 nan 8.280 nan 0.000 0.539 96 S N -0.745 115.058 115.700 0.172 0.000 2.548 96 S HA 0.265 4.728 4.470 -0.013 0.000 0.276 96 S C 0.153 174.802 174.600 0.080 0.000 1.129 96 S CA -0.590 57.676 58.200 0.110 0.000 0.931 96 S CB 1.501 64.770 63.200 0.114 0.000 1.068 96 S HN 0.298 nan 8.310 nan 0.000 0.480 97 E N 1.664 121.898 120.200 0.057 0.000 2.158 97 E HA 0.031 4.373 4.350 -0.013 0.000 0.191 97 E C -0.258 176.375 176.600 0.055 0.000 0.982 97 E CA 0.643 57.071 56.400 0.047 0.000 0.823 97 E CB 0.120 29.839 29.700 0.032 0.000 0.766 97 E HN 0.408 nan 8.360 nan 0.000 0.468 98 K N 1.636 122.071 120.400 0.059 0.000 2.165 98 K HA 0.119 4.432 4.320 -0.013 0.000 0.270 98 K C -0.149 176.503 176.600 0.087 0.000 1.091 98 K CA 0.276 56.602 56.287 0.065 0.000 1.019 98 K CB -0.444 32.093 32.500 0.060 0.000 1.101 98 K HN 0.204 nan 8.250 nan 0.000 0.397 99 I N -2.276 118.347 120.570 0.088 0.000 2.730 99 I HA 0.480 4.642 4.170 -0.013 0.000 0.298 99 I C -0.948 175.240 176.117 0.119 0.000 1.089 99 I CA -0.921 60.446 61.300 0.112 0.000 1.041 99 I CB 2.489 40.549 38.000 0.100 0.000 1.235 99 I HN 0.299 nan 8.210 nan 0.000 0.423 100 E N 6.072 126.374 120.200 0.170 0.000 2.186 100 E HA 0.370 4.712 4.350 -0.013 0.000 0.255 100 E C -1.182 175.539 176.600 0.201 0.000 0.881 100 E CA -0.837 55.675 56.400 0.185 0.000 0.752 100 E CB 1.228 31.057 29.700 0.215 0.000 1.176 100 E HN 0.592 nan 8.360 nan 0.000 0.421 101 I N 4.591 125.235 120.570 0.125 0.000 2.389 101 I HA 0.061 4.223 4.170 -0.013 0.000 0.295 101 I C 1.188 177.369 176.117 0.106 0.000 1.117 101 I CA 0.280 61.629 61.300 0.081 0.000 1.317 101 I CB -0.229 37.805 38.000 0.056 0.000 1.431 101 I HN 0.663 nan 8.210 nan 0.000 0.521 102 A N 5.343 128.238 122.820 0.125 0.000 1.970 102 A HA 0.151 4.463 4.320 -0.013 0.000 0.216 102 A C 1.115 178.743 177.584 0.073 0.000 1.170 102 A CA 1.229 53.366 52.037 0.166 0.000 0.645 102 A CB 0.095 19.280 19.000 0.308 0.000 0.816 102 A HN 0.773 nan 8.150 nan 0.000 0.447 103 S N -2.983 112.715 115.700 -0.004 0.000 2.680 103 S HA 0.318 4.780 4.470 -0.013 0.000 0.276 103 S C 0.576 175.133 174.600 -0.072 0.000 1.189 103 S CA 0.109 58.301 58.200 -0.012 0.000 0.909 103 S CB -0.275 62.921 63.200 -0.006 0.000 1.227 103 S HN 0.368 nan 8.310 nan 0.000 0.501 104 I N 1.358 121.922 120.570 -0.011 0.000 2.423 104 I HA -0.108 4.054 4.170 -0.013 0.000 0.254 104 I C 0.741 176.698 176.117 -0.267 0.000 1.151 104 I CA 2.302 63.621 61.300 0.032 0.000 1.421 104 I CB -0.156 38.013 38.000 0.281 0.000 1.079 104 I HN 0.778 nan 8.210 nan 0.000 0.431 105 D N -0.518 119.553 120.400 -0.548 0.000 2.599 105 D HA 0.138 4.770 4.640 -0.013 0.000 0.249 105 D C -0.328 175.100 176.300 -1.453 0.000 1.313 105 D CA -0.175 52.998 54.000 -1.377 0.000 0.815 105 D CB 0.026 40.306 40.800 -0.868 0.000 1.077 105 D HN 0.353 nan 8.370 nan 0.000 0.492 106 E N 0.273 119.947 120.200 -0.877 0.000 2.263 106 E HA 0.684 5.026 4.350 -0.013 0.000 0.268 106 E C -1.379 174.931 176.600 -0.483 0.000 0.884 106 E CA -1.073 54.910 56.400 -0.695 0.000 0.766 106 E CB 2.518 32.068 29.700 -0.249 0.000 1.196 106 E HN 0.205 nan 8.360 nan 0.000 0.416 107 A N 2.705 125.169 122.820 -0.593 0.000 2.455 107 A HA 0.627 4.939 4.320 -0.013 0.000 0.300 107 A C -1.802 175.624 177.584 -0.263 0.000 1.040 107 A CA -0.623 51.255 52.037 -0.264 0.000 0.697 107 A CB 0.783 19.705 19.000 -0.131 0.000 1.265 107 A HN 0.527 nan 8.150 nan 0.000 0.407 108 Y N 0.645 121.037 120.300 0.153 0.000 2.352 108 Y HA 0.661 5.201 4.550 -0.017 0.000 0.326 108 Y C -0.158 175.814 175.900 0.119 0.000 1.166 108 Y CA -0.447 57.779 58.100 0.211 0.000 1.182 108 Y CB 1.557 40.145 38.460 0.214 0.000 1.216 108 Y HN 0.512 nan 8.280 nan 0.000 0.474 109 L N 2.767 124.152 121.223 0.270 0.000 2.408 109 L HA 0.294 4.626 4.340 -0.013 0.000 0.268 109 L C -0.762 176.210 176.870 0.171 0.000 0.986 109 L CA -0.687 54.259 54.840 0.177 0.000 0.820 109 L CB 1.834 43.964 42.059 0.118 0.000 1.303 109 L HN 0.580 nan 8.230 nan 0.000 0.411 110 D N 3.662 124.141 120.400 0.133 0.000 2.347 110 D HA 0.256 4.888 4.640 -0.013 0.000 0.235 110 D C 0.489 176.843 176.300 0.090 0.000 1.149 110 D CA -0.167 53.897 54.000 0.106 0.000 0.850 110 D CB 1.060 41.908 40.800 0.079 0.000 1.061 110 D HN 0.576 nan 8.370 nan 0.000 0.487 111 I N 0.726 121.348 120.570 0.087 0.000 3.974 111 I HA 0.129 4.291 4.170 -0.013 0.000 0.334 111 I C 1.296 177.443 176.117 0.050 0.000 1.437 111 I CA -0.564 60.780 61.300 0.074 0.000 1.113 111 I CB 0.421 38.468 38.000 0.077 0.000 1.063 111 I HN -0.005 nan 8.210 nan 0.000 0.400 112 S N 1.779 117.502 115.700 0.040 0.000 2.374 112 S HA -0.175 4.287 4.470 -0.013 0.000 0.227 112 S C 1.254 175.860 174.600 0.010 0.000 1.037 112 S CA 1.980 60.188 58.200 0.014 0.000 1.024 112 S CB -0.325 62.882 63.200 0.011 0.000 0.861 112 S HN 0.574 nan 8.310 nan 0.000 0.456 113 D N 0.303 120.716 120.400 0.021 0.000 2.340 113 D HA 0.083 4.715 4.640 -0.013 0.000 0.220 113 D C 1.391 177.707 176.300 0.026 0.000 1.039 113 D CA 0.408 54.420 54.000 0.019 0.000 0.866 113 D CB 0.149 40.961 40.800 0.020 0.000 0.913 113 D HN 0.276 nan 8.370 nan 0.000 0.523 114 K N 0.119 120.540 120.400 0.035 0.000 2.348 114 K HA 0.133 4.445 4.320 -0.013 0.000 0.194 114 K C 0.965 177.589 176.600 0.040 0.000 1.052 114 K CA 0.282 56.597 56.287 0.047 0.000 1.004 114 K CB 1.357 33.901 32.500 0.072 0.000 0.873 114 K HN 0.106 nan 8.250 nan 0.000 0.523 115 V N -1.718 118.212 119.914 0.026 0.000 3.141 115 V HA 0.528 4.640 4.120 -0.013 0.000 0.312 115 V C 0.442 176.530 176.094 -0.009 0.000 1.157 115 V CA -1.003 61.307 62.300 0.017 0.000 1.041 115 V CB 2.359 34.198 31.823 0.026 0.000 1.071 115 V HN -0.252 nan 8.190 nan 0.000 0.441 116 R N 0.776 121.267 120.500 -0.016 0.000 2.225 116 R HA 0.375 4.707 4.340 -0.013 0.000 0.194 116 R C 0.302 176.557 176.300 -0.074 0.000 0.957 116 R CA 1.135 57.214 56.100 -0.034 0.000 1.042 116 R CB -0.058 30.231 30.300 -0.018 0.000 1.004 116 R HN 1.086 nan 8.270 nan 0.000 0.509 117 D N -3.518 116.834 120.400 -0.081 0.000 2.865 117 D HA -0.049 4.583 4.640 -0.013 0.000 0.343 117 D C 0.081 176.327 176.300 -0.090 0.000 1.372 117 D CA -0.539 53.368 54.000 -0.155 0.000 0.862 117 D CB -0.099 40.653 40.800 -0.081 0.000 1.425 117 D HN -0.169 nan 8.370 nan 0.000 0.501 118 Y N 0.310 120.634 120.300 0.040 0.000 2.373 118 Y HA 0.087 4.628 4.550 -0.014 0.000 0.293 118 Y C 2.749 178.695 175.900 0.078 0.000 1.129 118 Y CA 1.124 59.261 58.100 0.061 0.000 1.226 118 Y CB -0.351 38.140 38.460 0.053 0.000 1.000 118 Y HN 0.330 nan 8.280 nan 0.000 0.549 119 R N 0.818 121.427 120.500 0.181 0.000 2.070 119 R HA -0.186 4.146 4.340 -0.013 0.000 0.233 119 R C 1.860 178.242 176.300 0.135 0.000 1.137 119 R CA 2.025 58.194 56.100 0.115 0.000 0.945 119 R CB -0.168 30.163 30.300 0.053 0.000 0.845 119 R HN 0.388 nan 8.270 nan 0.000 0.430 120 E N -0.174 120.087 120.200 0.101 0.000 2.153 120 E HA -0.183 4.159 4.350 -0.013 0.000 0.194 120 E C 1.892 178.560 176.600 0.113 0.000 0.988 120 E CA 1.037 57.492 56.400 0.090 0.000 0.811 120 E CB -0.082 29.650 29.700 0.054 0.000 0.746 120 E HN 0.464 nan 8.360 nan 0.000 0.466 121 A N 0.824 123.730 122.820 0.144 0.000 1.898 121 A HA -0.211 4.101 4.320 -0.013 0.000 0.216 121 A C 1.991 179.666 177.584 0.152 0.000 1.181 121 A CA 1.198 53.326 52.037 0.151 0.000 0.620 121 A CB -0.793 18.340 19.000 0.222 0.000 0.819 121 A HN 0.368 nan 8.150 nan 0.000 0.442 122 Y N 1.269 121.613 120.300 0.074 0.000 2.165 122 Y HA -0.295 4.248 4.550 -0.012 0.000 0.286 122 Y C 2.194 178.103 175.900 0.015 0.000 1.155 122 Y CA 2.376 60.500 58.100 0.041 0.000 1.164 122 Y CB -0.415 38.069 38.460 0.040 0.000 0.978 122 Y HN 0.498 nan 8.280 nan 0.000 0.513 123 N N -0.471 118.362 118.700 0.221 0.000 2.188 123 N HA -0.181 4.551 4.740 -0.013 0.000 0.184 123 N C 1.620 177.144 175.510 0.023 0.000 1.018 123 N CA 0.895 54.020 53.050 0.125 0.000 0.858 123 N CB -0.261 38.297 38.487 0.118 0.000 0.989 123 N HN 0.230 nan 8.380 nan 0.000 0.426 124 L N 1.392 122.621 121.223 0.011 0.000 2.012 124 L HA -0.038 4.294 4.340 -0.013 0.000 0.210 124 L C 2.227 179.000 176.870 -0.162 0.000 1.073 124 L CA 1.668 56.474 54.840 -0.056 0.000 0.748 124 L CB -1.216 40.828 42.059 -0.026 0.000 0.891 124 L HN 0.149 nan 8.230 nan 0.000 0.431 125 G N -0.348 108.361 108.800 -0.151 0.000 2.529 125 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.219 125 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.219 125 G C 1.655 176.422 174.900 -0.221 0.000 1.177 125 G CA 1.299 46.271 45.100 -0.214 0.000 0.773 125 G HN 0.444 nan 8.290 nan 0.000 0.573 126 L N 0.037 121.144 121.223 -0.192 0.000 2.042 126 L HA -0.104 4.228 4.340 -0.013 0.000 0.210 126 L C 2.814 179.625 176.870 -0.098 0.000 1.076 126 L CA 1.675 56.437 54.840 -0.131 0.000 0.749 126 L CB -0.402 41.629 42.059 -0.047 0.000 0.893 126 L HN 0.406 nan 8.230 nan 0.000 0.432 127 E N 0.615 120.758 120.200 -0.095 0.000 2.077 127 E HA -0.221 4.121 4.350 -0.013 0.000 0.193 127 E C 2.296 178.811 176.600 -0.142 0.000 0.989 127 E CA 1.131 57.490 56.400 -0.068 0.000 0.800 127 E CB 0.016 29.706 29.700 -0.016 0.000 0.746 127 E HN 0.437 nan 8.360 nan 0.000 0.452 128 I N 0.860 121.234 120.570 -0.326 0.000 2.142 128 I HA -0.287 3.875 4.170 -0.013 0.000 0.240 128 I C 2.487 178.484 176.117 -0.200 0.000 1.078 128 I CA 1.265 62.316 61.300 -0.414 0.000 1.343 128 I CB -0.203 37.487 38.000 -0.516 0.000 1.046 128 I HN 0.030 nan 8.210 nan 0.000 0.405 129 K N 0.356 120.651 120.400 -0.176 0.000 2.113 129 K HA -0.252 4.061 4.320 -0.013 0.000 0.208 129 K C 1.965 178.509 176.600 -0.093 0.000 1.047 129 K CA 1.766 57.975 56.287 -0.131 0.000 0.928 129 K CB -0.278 32.145 32.500 -0.129 0.000 0.716 129 K HN 0.207 nan 8.250 nan 0.000 0.446 130 N N 0.897 119.552 118.700 -0.074 0.000 2.216 130 N HA -0.131 4.601 4.740 -0.013 0.000 0.183 130 N C 1.535 177.035 175.510 -0.017 0.000 1.017 130 N CA 1.176 54.204 53.050 -0.037 0.000 0.861 130 N CB 0.035 38.512 38.487 -0.018 0.000 0.986 130 N HN -0.051 nan 8.380 nan 0.000 0.428 131 K N 0.950 121.350 120.400 0.001 0.000 2.025 131 K HA 0.074 4.386 4.320 -0.013 0.000 0.207 131 K C 1.761 178.360 176.600 -0.001 0.000 1.049 131 K CA 0.792 57.105 56.287 0.042 0.000 0.933 131 K CB -0.473 32.124 32.500 0.162 0.000 0.714 131 K HN 0.104 nan 8.250 nan 0.000 0.438 132 I N 0.958 121.502 120.570 -0.044 0.000 2.226 132 I HA -0.232 3.930 4.170 -0.013 0.000 0.245 132 I C 2.382 178.446 176.117 -0.088 0.000 1.100 132 I CA 1.064 62.306 61.300 -0.096 0.000 1.374 132 I CB -1.160 36.733 38.000 -0.178 0.000 1.057 132 I HN 0.196 nan 8.210 nan 0.000 0.413 133 L N 0.665 121.843 121.223 -0.074 0.000 2.046 133 L HA -0.225 4.107 4.340 -0.013 0.000 0.208 133 L C 2.630 179.478 176.870 -0.036 0.000 1.077 133 L CA 1.543 56.348 54.840 -0.058 0.000 0.747 133 L CB -0.171 41.858 42.059 -0.050 0.000 0.896 133 L HN 0.248 nan 8.230 nan 0.000 0.432 134 E N -0.094 120.090 120.200 -0.026 0.000 2.017 134 E HA -0.266 4.076 4.350 -0.013 0.000 0.193 134 E C 2.064 178.656 176.600 -0.014 0.000 0.997 134 E CA 1.579 57.971 56.400 -0.013 0.000 0.804 134 E CB 0.030 29.729 29.700 -0.002 0.000 0.757 134 E HN 0.403 nan 8.360 nan 0.000 0.448 135 K N -0.791 119.599 120.400 -0.017 0.000 2.314 135 K HA -0.004 4.308 4.320 -0.013 0.000 0.198 135 K C 1.188 177.776 176.600 -0.021 0.000 1.045 135 K CA 0.651 56.929 56.287 -0.015 0.000 0.988 135 K CB 0.439 32.933 32.500 -0.009 0.000 0.783 135 K HN 0.067 nan 8.250 nan 0.000 0.484 136 E N 0.062 120.239 120.200 -0.038 0.000 2.641 136 E HA 0.067 4.409 4.350 -0.013 0.000 0.224 136 E C -0.676 175.901 176.600 -0.038 0.000 0.951 136 E CA 0.089 56.467 56.400 -0.038 0.000 1.102 136 E CB 0.895 30.557 29.700 -0.063 0.000 1.091 136 E HN 0.075 nan 8.360 nan 0.000 0.507 137 K N 1.168 121.543 120.400 -0.042 0.000 3.148 137 K HA -0.158 4.154 4.320 -0.013 0.000 0.267 137 K C -0.386 176.182 176.600 -0.054 0.000 0.996 137 K CA 0.493 56.757 56.287 -0.037 0.000 0.737 137 K CB -1.020 31.469 32.500 -0.018 0.000 1.308 137 K HN 0.067 nan 8.250 nan 0.000 0.470 138 I N 1.463 121.981 120.570 -0.087 0.000 2.447 138 I HA 0.103 4.265 4.170 -0.013 0.000 0.287 138 I C 0.962 177.000 176.117 -0.132 0.000 1.023 138 I CA -0.436 60.793 61.300 -0.118 0.000 1.083 138 I CB 1.598 39.507 38.000 -0.152 0.000 1.245 138 I HN 0.226 nan 8.210 nan 0.000 0.434 139 T N 4.599 119.081 114.554 -0.121 0.000 2.884 139 T HA 0.613 4.955 4.350 -0.013 0.000 0.298 139 T C 0.025 174.664 174.700 -0.102 0.000 0.998 139 T CA -0.474 61.566 62.100 -0.101 0.000 1.124 139 T CB 1.290 70.116 68.868 -0.069 0.000 0.931 139 T HN 0.465 nan 8.240 nan 0.000 0.531 140 V N 0.123 119.985 119.914 -0.087 0.000 3.102 140 V HA 0.875 4.987 4.120 -0.013 0.000 0.312 140 V C -0.298 175.760 176.094 -0.060 0.000 1.135 140 V CA -0.985 61.286 62.300 -0.049 0.000 1.022 140 V CB 1.865 33.660 31.823 -0.046 0.000 1.056 140 V HN 0.999 nan 8.190 nan 0.000 0.436 141 T N 1.601 116.123 114.554 -0.055 0.000 2.823 141 T HA 0.701 5.043 4.350 -0.013 0.000 0.279 141 T C -0.591 174.056 174.700 -0.088 0.000 0.998 141 T CA -0.385 61.680 62.100 -0.058 0.000 0.994 141 T CB 1.584 70.443 68.868 -0.014 0.000 0.960 141 T HN 0.736 nan 8.240 nan 0.000 0.448 142 V N 2.324 122.189 119.914 -0.083 0.000 2.417 142 V HA 0.749 4.861 4.120 -0.013 0.000 0.291 142 V C 0.535 176.624 176.094 -0.008 0.000 1.024 142 V CA -0.682 61.569 62.300 -0.083 0.000 0.861 142 V CB 1.730 33.471 31.823 -0.137 0.000 0.985 142 V HN 1.051 nan 8.190 nan 0.000 0.436 143 G N 4.883 113.735 108.800 0.086 0.000 2.478 143 G HA2 0.758 4.710 3.960 -0.013 0.000 0.317 143 G HA3 0.758 4.710 3.960 -0.013 0.000 0.317 143 G C -1.088 173.900 174.900 0.146 0.000 1.259 143 G CA -0.426 44.757 45.100 0.139 0.000 0.933 143 G HN 0.594 nan 8.290 nan 0.000 0.478 144 I N 1.628 122.261 120.570 0.105 0.000 2.436 144 I HA 0.616 4.778 4.170 -0.013 0.000 0.289 144 I C 0.165 176.346 176.117 0.107 0.000 1.010 144 I CA -0.330 61.053 61.300 0.138 0.000 1.098 144 I CB 2.213 40.300 38.000 0.144 0.000 1.266 144 I HN 0.533 nan 8.210 nan 0.000 0.434 145 S N 3.059 118.883 115.700 0.207 0.000 2.757 145 S HA 0.323 4.785 4.470 -0.013 0.000 0.285 145 S C 0.256 175.055 174.600 0.332 0.000 1.196 145 S CA -0.693 57.626 58.200 0.198 0.000 0.856 145 S CB 1.281 64.591 63.200 0.183 0.000 1.212 145 S HN 0.730 nan 8.310 nan 0.000 0.516 146 K N 0.413 120.987 120.400 0.290 0.000 2.418 146 K HA 0.140 4.452 4.320 -0.013 0.000 0.195 146 K C 0.195 176.925 176.600 0.216 0.000 1.035 146 K CA 0.733 57.166 56.287 0.243 0.000 1.003 146 K CB -0.446 32.161 32.500 0.178 0.000 0.793 146 K HN 0.455 nan 8.250 nan 0.000 0.494 147 N N -0.842 118.024 118.700 0.277 0.000 2.825 147 N HA 0.141 4.873 4.740 -0.013 0.000 0.253 147 N C -0.412 175.267 175.510 0.282 0.000 1.426 147 N CA -1.079 52.144 53.050 0.288 0.000 0.851 147 N CB 1.181 39.910 38.487 0.403 0.000 1.470 147 N HN -0.232 nan 8.380 nan 0.000 0.517 148 K N -0.426 120.109 120.400 0.225 0.000 2.044 148 K HA -0.111 4.201 4.320 -0.013 0.000 0.210 148 K C 1.365 178.026 176.600 0.101 0.000 1.049 148 K CA 1.950 58.295 56.287 0.096 0.000 0.927 148 K CB -0.451 31.899 32.500 -0.249 0.000 0.713 148 K HN 0.359 nan 8.250 nan 0.000 0.443 149 V N 0.678 120.596 119.914 0.006 0.000 2.295 149 V HA -0.236 3.876 4.120 -0.013 0.000 0.246 149 V C 2.042 177.978 176.094 -0.264 0.000 1.049 149 V CA 1.787 63.947 62.300 -0.232 0.000 1.024 149 V CB -0.488 31.001 31.823 -0.557 0.000 0.648 149 V HN 0.171 nan 8.190 nan 0.000 0.447 150 F N 0.522 120.460 119.950 -0.019 0.000 2.206 150 F HA -0.006 4.514 4.527 -0.011 0.000 0.298 150 F C 2.397 178.203 175.800 0.009 0.000 1.090 150 F CA 1.062 59.054 58.000 -0.013 0.000 1.323 150 F CB -0.979 38.023 39.000 0.005 0.000 1.028 150 F HN 0.072 nan 8.300 nan 0.000 0.492 151 A N 0.082 123.036 122.820 0.222 0.000 1.917 151 A HA -0.303 4.009 4.320 -0.013 0.000 0.219 151 A C 2.186 179.806 177.584 0.060 0.000 1.182 151 A CA 2.230 54.383 52.037 0.193 0.000 0.633 151 A CB -0.757 18.420 19.000 0.295 0.000 0.819 151 A HN 0.337 nan 8.150 nan 0.000 0.448 152 K N -0.017 120.285 120.400 -0.164 0.000 2.025 152 K HA -0.036 4.276 4.320 -0.013 0.000 0.207 152 K C 1.679 178.164 176.600 -0.192 0.000 1.049 152 K CA 1.714 57.688 56.287 -0.520 0.000 0.933 152 K CB -0.462 31.691 32.500 -0.578 0.000 0.714 152 K HN 0.469 nan 8.250 nan 0.000 0.438 153 I N 1.024 121.524 120.570 -0.117 0.000 2.226 153 I HA -0.276 3.886 4.170 -0.013 0.000 0.245 153 I C 2.437 178.569 176.117 0.025 0.000 1.100 153 I CA 1.123 62.393 61.300 -0.050 0.000 1.374 153 I CB -0.576 37.388 38.000 -0.059 0.000 1.057 153 I HN 0.323 nan 8.210 nan 0.000 0.413 154 A N 1.153 124.012 122.820 0.065 0.000 1.869 154 A HA -0.325 3.987 4.320 -0.013 0.000 0.218 154 A C 2.572 180.203 177.584 0.078 0.000 1.203 154 A CA 2.640 54.723 52.037 0.077 0.000 0.638 154 A CB -1.201 17.852 19.000 0.089 0.000 0.831 154 A HN 0.458 nan 8.150 nan 0.000 0.450 155 A N -0.630 122.262 122.820 0.121 0.000 1.940 155 A HA -0.215 4.097 4.320 -0.013 0.000 0.219 155 A C 1.755 179.403 177.584 0.107 0.000 1.176 155 A CA 2.030 54.156 52.037 0.148 0.000 0.631 155 A CB -0.700 18.496 19.000 0.328 0.000 0.814 155 A HN 0.513 nan 8.150 nan 0.000 0.446 156 D N -0.474 119.975 120.400 0.082 0.000 2.178 156 D HA -0.127 4.505 4.640 -0.013 0.000 0.201 156 D C 1.893 178.224 176.300 0.051 0.000 0.980 156 D CA 1.304 55.339 54.000 0.058 0.000 0.842 156 D CB -0.277 40.537 40.800 0.023 0.000 0.948 156 D HN 0.539 nan 8.370 nan 0.000 0.472 157 M N -0.398 119.230 119.600 0.047 0.000 2.419 157 M HA 0.050 4.522 4.480 -0.013 0.000 0.264 157 M C 1.802 178.126 176.300 0.040 0.000 1.082 157 M CA 0.691 56.015 55.300 0.040 0.000 1.119 157 M CB 0.350 32.973 32.600 0.038 0.000 1.398 157 M HN -0.062 nan 8.290 nan 0.000 0.453 158 A N -0.217 122.629 122.820 0.042 0.000 2.303 158 A HA 0.159 4.471 4.320 -0.013 0.000 0.217 158 A C 0.593 178.191 177.584 0.024 0.000 1.205 158 A CA -0.190 51.865 52.037 0.030 0.000 0.875 158 A CB 0.052 19.066 19.000 0.023 0.000 0.910 158 A HN 0.222 nan 8.150 nan 0.000 0.501 159 K N 1.696 122.125 120.400 0.048 0.000 2.524 159 K HA 0.166 4.478 4.320 -0.013 0.000 0.279 159 K C -2.154 174.476 176.600 0.049 0.000 0.993 159 K CA -0.667 55.659 56.287 0.066 0.000 1.030 159 K CB 0.412 32.986 32.500 0.124 0.000 0.891 159 K HN 0.349 nan 8.250 nan 0.000 0.488 160 P HA 0.110 nan 4.420 nan 0.000 0.314 160 P C -0.720 176.509 177.300 -0.118 0.000 1.306 160 P CA -0.565 62.462 63.100 -0.121 0.000 0.782 160 P CB 0.348 31.752 31.700 -0.493 0.000 1.337 161 N N -1.435 117.206 118.700 -0.098 0.000 2.704 161 N HA -0.154 4.578 4.740 -0.013 0.000 0.259 161 N C -0.021 175.448 175.510 -0.068 0.000 0.957 161 N CA 1.147 54.149 53.050 -0.081 0.000 0.804 161 N CB -1.322 37.113 38.487 -0.086 0.000 0.917 161 N HN 0.705 nan 8.380 nan 0.000 0.545 162 G N -0.435 108.331 108.800 -0.056 0.000 2.644 162 G HA2 0.762 4.714 3.960 -0.013 0.000 0.307 162 G HA3 0.762 4.714 3.960 -0.013 0.000 0.307 162 G C -0.838 174.021 174.900 -0.069 0.000 1.250 162 G CA -0.664 44.409 45.100 -0.044 0.000 0.996 162 G HN 0.376 nan 8.290 nan 0.000 0.489 163 I N -0.504 120.023 120.570 -0.072 0.000 2.692 163 I HA 0.703 4.865 4.170 -0.013 0.000 0.293 163 I C -1.285 174.806 176.117 -0.042 0.000 1.200 163 I CA -0.922 60.294 61.300 -0.140 0.000 1.036 163 I CB 2.156 39.933 38.000 -0.372 0.000 1.258 163 I HN 0.538 nan 8.210 nan 0.000 0.421 164 K N 5.980 126.371 120.400 -0.014 0.000 2.523 164 K HA 0.678 4.990 4.320 -0.013 0.000 0.257 164 K C -2.154 174.475 176.600 0.049 0.000 0.932 164 K CA -0.611 55.712 56.287 0.060 0.000 0.812 164 K CB 2.366 34.895 32.500 0.048 0.000 1.326 164 K HN 0.389 nan 8.250 nan 0.000 0.433 165 V N 5.214 125.161 119.914 0.056 0.000 2.459 165 V HA 0.439 4.551 4.120 -0.013 0.000 0.295 165 V C -0.207 175.792 176.094 -0.159 0.000 1.029 165 V CA -0.730 61.524 62.300 -0.077 0.000 0.874 165 V CB 1.446 33.206 31.823 -0.105 0.000 0.985 165 V HN 0.671 nan 8.190 nan 0.000 0.438 166 I N 5.655 126.101 120.570 -0.207 0.000 2.307 166 I HA 0.248 4.410 4.170 -0.013 0.000 0.287 166 I C 0.386 176.273 176.117 -0.383 0.000 1.054 166 I CA -0.461 60.718 61.300 -0.201 0.000 1.218 166 I CB 0.847 38.806 38.000 -0.068 0.000 1.398 166 I HN 0.724 nan 8.210 nan 0.000 0.475 167 D N 4.293 124.472 120.400 -0.368 0.000 2.384 167 D HA -0.040 4.592 4.640 -0.013 0.000 0.244 167 D C 0.525 176.744 176.300 -0.136 0.000 1.251 167 D CA -0.143 53.654 54.000 -0.337 0.000 0.961 167 D CB 0.979 41.687 40.800 -0.154 0.000 1.116 167 D HN 0.334 nan 8.370 nan 0.000 0.484 168 D N -0.396 120.021 120.400 0.027 0.000 2.178 168 D HA -0.130 4.502 4.640 -0.013 0.000 0.201 168 D C 1.763 178.022 176.300 -0.068 0.000 0.980 168 D CA 1.125 55.122 54.000 -0.006 0.000 0.842 168 D CB 0.091 40.925 40.800 0.056 0.000 0.948 168 D HN 0.508 nan 8.370 nan 0.000 0.472 169 E N 0.197 120.366 120.200 -0.050 0.000 2.047 169 E HA -0.172 4.170 4.350 -0.013 0.000 0.191 169 E C 1.935 178.484 176.600 -0.084 0.000 0.987 169 E CA 0.690 57.056 56.400 -0.056 0.000 0.799 169 E CB -0.047 29.633 29.700 -0.034 0.000 0.752 169 E HN 0.323 nan 8.360 nan 0.000 0.449 170 E N 0.702 120.842 120.200 -0.100 0.000 2.153 170 E HA -0.153 4.189 4.350 -0.013 0.000 0.194 170 E C 2.076 178.584 176.600 -0.153 0.000 0.988 170 E CA 0.654 56.993 56.400 -0.100 0.000 0.811 170 E CB 0.179 29.824 29.700 -0.091 0.000 0.746 170 E HN -0.015 nan 8.360 nan 0.000 0.466 171 V N 1.405 121.154 119.914 -0.274 0.000 2.252 171 V HA -0.329 3.784 4.120 -0.013 0.000 0.249 171 V C 2.211 178.119 176.094 -0.310 0.000 1.056 171 V CA 2.234 64.212 62.300 -0.537 0.000 1.022 171 V CB -0.417 30.988 31.823 -0.696 0.000 0.641 171 V HN 0.292 nan 8.190 nan 0.000 0.445 172 K N -0.578 119.712 120.400 -0.182 0.000 2.097 172 K HA -0.204 4.108 4.320 -0.013 0.000 0.206 172 K C 2.378 178.947 176.600 -0.052 0.000 1.049 172 K CA 1.386 57.618 56.287 -0.092 0.000 0.933 172 K CB -0.247 32.214 32.500 -0.064 0.000 0.717 172 K HN 0.336 nan 8.250 nan 0.000 0.442 173 R N 1.193 121.661 120.500 -0.053 0.000 2.062 173 R HA -0.067 4.265 4.340 -0.013 0.000 0.231 173 R C 2.318 178.619 176.300 0.000 0.000 1.136 173 R CA 1.082 57.167 56.100 -0.024 0.000 0.948 173 R CB -0.226 30.059 30.300 -0.025 0.000 0.845 173 R HN 0.107 nan 8.270 nan 0.000 0.430 174 L N 0.534 121.765 121.223 0.012 0.000 2.083 174 L HA -0.176 4.156 4.340 -0.013 0.000 0.209 174 L C 2.350 179.283 176.870 0.105 0.000 1.083 174 L CA 1.085 55.974 54.840 0.082 0.000 0.752 174 L CB -0.303 41.865 42.059 0.182 0.000 0.899 174 L HN 0.267 nan 8.230 nan 0.000 0.433 175 I N -0.533 120.096 120.570 0.098 0.000 2.423 175 I HA -0.301 3.862 4.170 -0.013 0.000 0.254 175 I C 2.430 178.573 176.117 0.043 0.000 1.151 175 I CA 1.378 62.732 61.300 0.090 0.000 1.421 175 I CB -0.192 37.848 38.000 0.067 0.000 1.079 175 I HN 0.245 nan 8.210 nan 0.000 0.431 176 R N -0.688 119.829 120.500 0.028 0.000 2.254 176 R HA 0.056 4.388 4.340 -0.013 0.000 0.193 176 R C 1.705 178.015 176.300 0.015 0.000 0.929 176 R CA 0.301 56.411 56.100 0.016 0.000 1.038 176 R CB 0.303 30.608 30.300 0.008 0.000 1.009 176 R HN 0.166 nan 8.270 nan 0.000 0.512 177 E N -0.010 120.202 120.200 0.021 0.000 2.364 177 E HA 0.092 4.434 4.350 -0.013 0.000 0.203 177 E C -0.326 176.285 176.600 0.019 0.000 0.888 177 E CA -0.124 56.286 56.400 0.016 0.000 0.989 177 E CB 0.505 30.213 29.700 0.014 0.000 0.985 177 E HN -0.084 nan 8.360 nan 0.000 0.499 178 L N 1.676 122.916 121.223 0.029 0.000 2.397 178 L HA 0.202 4.534 4.340 -0.013 0.000 0.271 178 L C -0.327 176.549 176.870 0.009 0.000 1.148 178 L CA -0.247 54.607 54.840 0.023 0.000 0.825 178 L CB 0.899 42.981 42.059 0.039 0.000 1.117 178 L HN -0.084 nan 8.230 nan 0.000 0.456 179 D N 3.287 123.688 120.400 0.001 0.000 2.417 179 D HA -0.079 4.553 4.640 -0.013 0.000 0.250 179 D C 1.216 177.507 176.300 -0.015 0.000 1.166 179 D CA 0.224 54.221 54.000 -0.005 0.000 0.881 179 D CB 0.663 41.460 40.800 -0.005 0.000 1.164 179 D HN 0.639 nan 8.370 nan 0.000 0.467 180 I N 4.490 125.050 120.570 -0.016 0.000 2.315 180 I HA -0.281 3.881 4.170 -0.013 0.000 0.251 180 I C 2.037 178.138 176.117 -0.028 0.000 1.125 180 I CA 1.865 63.150 61.300 -0.025 0.000 1.392 180 I CB -0.079 37.910 38.000 -0.018 0.000 1.065 180 I HN 0.558 nan 8.210 nan 0.000 0.424 181 A N -0.540 122.268 122.820 -0.020 0.000 1.972 181 A HA -0.203 4.109 4.320 -0.013 0.000 0.219 181 A C 1.840 179.409 177.584 -0.026 0.000 1.169 181 A CA 1.914 53.940 52.037 -0.019 0.000 0.635 181 A CB -0.660 18.332 19.000 -0.014 0.000 0.810 181 A HN 0.470 nan 8.150 nan 0.000 0.446 182 D N -0.334 120.048 120.400 -0.030 0.000 2.352 182 D HA 0.124 4.756 4.640 -0.013 0.000 0.232 182 D C -0.016 176.244 176.300 -0.066 0.000 1.055 182 D CA 0.226 54.204 54.000 -0.037 0.000 0.891 182 D CB 0.049 40.833 40.800 -0.026 0.000 0.897 182 D HN 0.158 nan 8.370 nan 0.000 0.529 183 V N 2.407 122.274 119.914 -0.077 0.000 2.461 183 V HA 0.159 4.271 4.120 -0.013 0.000 0.275 183 V C -2.002 174.051 176.094 -0.068 0.000 1.047 183 V CA -1.693 60.535 62.300 -0.119 0.000 0.955 183 V CB 1.269 33.010 31.823 -0.137 0.000 0.988 183 V HN -0.104 nan 8.190 nan 0.000 0.471 184 P HA 0.165 nan 4.420 nan 0.000 0.264 184 P C 0.914 178.206 177.300 -0.013 0.000 1.183 184 P CA 1.405 64.473 63.100 -0.053 0.000 0.763 184 P CB 0.444 32.098 31.700 -0.076 0.000 0.807 185 G N 2.398 111.162 108.800 -0.060 0.000 2.175 185 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.244 185 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.244 185 G C -0.080 174.784 174.900 -0.060 0.000 0.982 185 G CA -0.503 44.528 45.100 -0.114 0.000 0.641 185 G HN 0.475 nan 8.290 nan 0.000 0.527 186 I N 1.927 122.483 120.570 -0.023 0.000 2.420 186 I HA 0.577 4.739 4.170 -0.013 0.000 0.282 186 I C 1.018 177.122 176.117 -0.021 0.000 1.019 186 I CA -0.375 60.916 61.300 -0.014 0.000 1.130 186 I CB 0.419 38.420 38.000 0.002 0.000 1.262 186 I HN 0.152 nan 8.210 nan 0.000 0.454 187 G N 4.517 113.303 108.800 -0.023 0.000 2.702 187 G HA2 0.277 4.229 3.960 -0.013 0.000 0.254 187 G HA3 0.277 4.229 3.960 -0.013 0.000 0.254 187 G C 0.601 175.491 174.900 -0.016 0.000 1.380 187 G CA -0.354 44.734 45.100 -0.019 0.000 1.042 187 G HN 0.513 nan 8.290 nan 0.000 0.557 188 N N -0.362 118.330 118.700 -0.013 0.000 2.120 188 N HA -0.112 4.620 4.740 -0.013 0.000 0.188 188 N C 2.087 177.590 175.510 -0.013 0.000 1.024 188 N CA 0.911 53.955 53.050 -0.011 0.000 0.852 188 N CB -0.039 38.443 38.487 -0.008 0.000 1.003 188 N HN 0.283 nan 8.380 nan 0.000 0.424 189 I N 0.662 121.223 120.570 -0.016 0.000 2.252 189 I HA -0.159 4.003 4.170 -0.013 0.000 0.245 189 I C 1.756 177.862 176.117 -0.019 0.000 1.102 189 I CA 1.395 62.684 61.300 -0.018 0.000 1.385 189 I CB -1.451 36.536 38.000 -0.021 0.000 1.064 189 I HN 0.183 nan 8.210 nan 0.000 0.414 190 T N 1.292 115.835 114.554 -0.020 0.000 2.812 190 T HA 0.009 4.351 4.350 -0.013 0.000 0.264 190 T C 2.109 176.800 174.700 -0.015 0.000 1.042 190 T CA 1.278 63.367 62.100 -0.019 0.000 1.140 190 T CB -0.239 68.617 68.868 -0.019 0.000 0.870 190 T HN 0.410 nan 8.240 nan 0.000 0.445 191 A N 2.042 124.854 122.820 -0.013 0.000 1.908 191 A HA -0.179 4.133 4.320 -0.013 0.000 0.218 191 A C 2.282 179.859 177.584 -0.011 0.000 1.181 191 A CA 1.435 53.465 52.037 -0.012 0.000 0.627 191 A CB -0.442 18.551 19.000 -0.011 0.000 0.818 191 A HN 0.346 nan 8.150 nan 0.000 0.445 192 E N 0.172 120.364 120.200 -0.012 0.000 2.038 192 E HA -0.219 4.123 4.350 -0.013 0.000 0.195 192 E C 1.874 178.467 176.600 -0.013 0.000 1.000 192 E CA 1.642 58.035 56.400 -0.012 0.000 0.803 192 E CB -0.452 29.241 29.700 -0.012 0.000 0.750 192 E HN 0.577 nan 8.360 nan 0.000 0.448 193 K N 0.315 120.705 120.400 -0.016 0.000 2.281 193 K HA -0.074 4.238 4.320 -0.013 0.000 0.203 193 K C 2.093 178.683 176.600 -0.017 0.000 1.046 193 K CA 0.685 56.961 56.287 -0.018 0.000 0.938 193 K CB -0.067 32.420 32.500 -0.022 0.000 0.737 193 K HN 0.101 nan 8.250 nan 0.000 0.458 194 L N -0.896 120.318 121.223 -0.014 0.000 2.286 194 L HA 0.037 4.370 4.340 -0.013 0.000 0.203 194 L C 1.827 178.691 176.870 -0.010 0.000 1.068 194 L CA 0.502 55.335 54.840 -0.012 0.000 0.811 194 L CB -0.133 41.920 42.059 -0.010 0.000 0.989 194 L HN -0.082 nan 8.230 nan 0.000 0.467 195 K N 0.634 121.029 120.400 -0.009 0.000 2.097 195 K HA -0.122 4.190 4.320 -0.013 0.000 0.206 195 K C 2.064 178.660 176.600 -0.007 0.000 1.049 195 K CA 1.141 57.424 56.287 -0.007 0.000 0.933 195 K CB 0.010 32.505 32.500 -0.007 0.000 0.717 195 K HN 0.166 nan 8.250 nan 0.000 0.442 196 K N 0.474 120.868 120.400 -0.009 0.000 2.057 196 K HA -0.096 4.216 4.320 -0.013 0.000 0.207 196 K C 1.516 178.111 176.600 -0.008 0.000 1.049 196 K CA 1.063 57.344 56.287 -0.009 0.000 0.931 196 K CB -0.019 32.475 32.500 -0.010 0.000 0.714 196 K HN 0.103 nan 8.250 nan 0.000 0.440 197 L N -0.138 121.079 121.223 -0.010 0.000 2.653 197 L HA 0.147 4.479 4.340 -0.013 0.000 0.231 197 L C 0.732 177.598 176.870 -0.007 0.000 1.153 197 L CA 0.094 54.928 54.840 -0.009 0.000 0.933 197 L CB 0.579 42.631 42.059 -0.013 0.000 1.175 197 L HN 0.396 nan 8.230 nan 0.000 0.473 198 G N 0.606 109.403 108.800 -0.005 0.000 2.136 198 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.242 198 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.242 198 G C -0.053 174.846 174.900 -0.002 0.000 0.989 198 G CA -0.227 44.871 45.100 -0.003 0.000 0.682 198 G HN 0.225 nan 8.290 nan 0.000 0.522 199 I N 0.807 121.375 120.570 -0.004 0.000 2.337 199 I HA 0.372 4.534 4.170 -0.013 0.000 0.285 199 I C 0.773 176.887 176.117 -0.004 0.000 1.041 199 I CA -0.473 60.825 61.300 -0.003 0.000 1.199 199 I CB 1.184 39.181 38.000 -0.004 0.000 1.370 199 I HN 0.165 nan 8.210 nan 0.000 0.470 200 N N 3.245 121.943 118.700 -0.003 0.000 2.332 200 N HA 0.162 4.894 4.740 -0.013 0.000 0.190 200 N C 0.180 175.688 175.510 -0.003 0.000 1.117 200 N CA -0.006 53.042 53.050 -0.004 0.000 0.883 200 N CB 0.625 39.111 38.487 -0.002 0.000 1.089 200 N HN 0.288 nan 8.380 nan 0.000 0.480 201 K N 0.574 120.974 120.400 -0.001 0.000 2.280 201 K HA 0.316 4.628 4.320 -0.013 0.000 0.234 201 K C 0.888 177.487 176.600 -0.003 0.000 1.028 201 K CA -0.583 55.705 56.287 0.001 0.000 0.882 201 K CB 1.103 33.607 32.500 0.007 0.000 1.194 201 K HN -0.102 nan 8.250 nan 0.000 0.458 202 L N 0.710 121.932 121.223 -0.001 0.000 2.056 202 L HA -0.141 4.191 4.340 -0.013 0.000 0.207 202 L C 2.324 179.196 176.870 0.004 0.000 1.078 202 L CA 0.859 55.694 54.840 -0.009 0.000 0.749 202 L CB -0.290 41.767 42.059 -0.004 0.000 0.901 202 L HN 0.386 nan 8.230 nan 0.000 0.433 203 V N 0.330 120.252 119.914 0.012 0.000 2.453 203 V HA -0.321 3.791 4.120 -0.013 0.000 0.252 203 V C 1.862 177.963 176.094 0.013 0.000 1.068 203 V CA 2.188 64.496 62.300 0.014 0.000 1.070 203 V CB -0.417 31.414 31.823 0.013 0.000 0.664 203 V HN 0.500 nan 8.190 nan 0.000 0.461 204 D N -0.014 120.392 120.400 0.009 0.000 2.263 204 D HA -0.139 4.493 4.640 -0.013 0.000 0.208 204 D C 2.259 178.567 176.300 0.014 0.000 0.971 204 D CA 1.768 55.774 54.000 0.010 0.000 0.867 204 D CB -0.466 40.337 40.800 0.005 0.000 0.929 204 D HN 0.727 nan 8.370 nan 0.000 0.492 205 T N -1.576 112.988 114.554 0.016 0.000 2.995 205 T HA -0.012 4.330 4.350 -0.013 0.000 0.269 205 T C 2.121 176.847 174.700 0.043 0.000 1.091 205 T CA 0.318 62.434 62.100 0.027 0.000 1.128 205 T CB -0.382 68.501 68.868 0.025 0.000 0.891 205 T HN 0.131 nan 8.240 nan 0.000 0.492 206 L N 1.160 122.404 121.223 0.034 0.000 2.217 206 L HA 0.027 4.359 4.340 -0.013 0.000 0.211 206 L C 2.964 179.855 176.870 0.035 0.000 1.107 206 L CA 0.779 55.641 54.840 0.037 0.000 0.783 206 L CB -0.484 41.590 42.059 0.026 0.000 0.919 206 L HN 0.288 nan 8.230 nan 0.000 0.442 207 S N -0.075 115.642 115.700 0.028 0.000 2.345 207 S HA -0.015 4.447 4.470 -0.013 0.000 0.220 207 S C 0.868 175.486 174.600 0.030 0.000 1.031 207 S CA 0.520 58.735 58.200 0.024 0.000 0.996 207 S CB -0.170 63.040 63.200 0.017 0.000 0.882 207 S HN 0.046 nan 8.310 nan 0.000 0.445 208 I N 2.883 123.473 120.570 0.032 0.000 2.575 208 I HA 0.118 4.280 4.170 -0.013 0.000 0.285 208 I C 0.387 176.537 176.117 0.055 0.000 1.085 208 I CA -0.764 60.555 61.300 0.032 0.000 1.403 208 I CB 0.365 38.376 38.000 0.017 0.000 1.409 208 I HN 0.262 nan 8.210 nan 0.000 0.557 209 E N 5.088 125.319 120.200 0.052 0.000 2.383 209 E HA 0.003 4.345 4.350 -0.013 0.000 0.264 209 E C 0.664 177.330 176.600 0.110 0.000 1.050 209 E CA -0.078 56.372 56.400 0.084 0.000 0.896 209 E CB 0.291 30.029 29.700 0.063 0.000 0.982 209 E HN 0.499 nan 8.360 nan 0.000 0.424 210 F N 2.324 122.278 119.950 0.006 0.000 2.161 210 F HA -0.186 4.332 4.527 -0.015 0.000 0.300 210 F C 1.376 177.181 175.800 0.008 0.000 1.089 210 F CA 1.928 59.932 58.000 0.008 0.000 1.282 210 F CB 0.034 39.040 39.000 0.010 0.000 1.010 210 F HN 0.582 nan 8.300 nan 0.000 0.485 211 D N 0.478 120.879 120.400 0.002 0.000 2.144 211 D HA -0.178 4.454 4.640 -0.013 0.000 0.200 211 D C 2.181 178.405 176.300 -0.127 0.000 0.978 211 D CA 1.570 55.521 54.000 -0.082 0.000 0.833 211 D CB -0.270 40.542 40.800 0.020 0.000 0.961 211 D HN 0.492 nan 8.370 nan 0.000 0.470 212 K N 0.376 120.727 120.400 -0.082 0.000 2.288 212 K HA -0.068 4.244 4.320 -0.013 0.000 0.201 212 K C 2.088 178.625 176.600 -0.105 0.000 1.048 212 K CA 0.456 56.699 56.287 -0.073 0.000 0.956 212 K CB -0.168 32.310 32.500 -0.036 0.000 0.746 212 K HN 0.037 nan 8.250 nan 0.000 0.461 213 L N 2.137 123.269 121.223 -0.151 0.000 2.095 213 L HA -0.015 4.317 4.340 -0.013 0.000 0.204 213 L C 2.497 179.215 176.870 -0.252 0.000 1.080 213 L CA 1.555 56.292 54.840 -0.172 0.000 0.759 213 L CB -0.429 41.538 42.059 -0.153 0.000 0.914 213 L HN 0.164 nan 8.230 nan 0.000 0.439 214 K N -0.102 120.042 120.400 -0.427 0.000 2.009 214 K HA -0.123 4.189 4.320 -0.013 0.000 0.210 214 K C 1.043 177.522 176.600 -0.202 0.000 1.049 214 K CA 1.442 57.486 56.287 -0.406 0.000 0.929 214 K CB -0.714 31.476 32.500 -0.517 0.000 0.714 214 K HN 0.441 nan 8.250 nan 0.000 0.440 215 G N 1.083 109.789 108.800 -0.157 0.000 3.316 215 G HA2 0.278 4.230 3.960 -0.013 0.000 0.255 215 G HA3 0.278 4.230 3.960 -0.013 0.000 0.255 215 G C 0.276 175.128 174.900 -0.079 0.000 0.880 215 G CA -0.198 44.845 45.100 -0.095 0.000 1.956 215 G HN 0.399 nan 8.290 nan 0.000 0.634 216 M N -0.044 119.508 119.600 -0.081 0.000 1.498 216 M HA 0.166 4.639 4.480 -0.013 0.000 0.195 216 M C 0.981 177.246 176.300 -0.057 0.000 0.960 216 M CA 0.769 56.031 55.300 -0.063 0.000 0.809 216 M CB 0.015 32.578 32.600 -0.062 0.000 1.719 216 M HN 0.308 nan 8.290 nan 0.000 0.655 217 I N -1.949 118.579 120.570 -0.069 0.000 4.442 217 I HA 0.779 4.941 4.170 -0.013 0.000 0.331 217 I C 0.740 176.823 176.117 -0.057 0.000 1.364 217 I CA 0.108 61.376 61.300 -0.054 0.000 1.207 217 I CB 0.750 38.727 38.000 -0.039 0.000 1.298 217 I HN 0.406 nan 8.210 nan 0.000 0.463 218 G N 2.020 110.774 108.800 -0.077 0.000 2.690 218 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.686 218 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.686 218 G C 0.083 174.936 174.900 -0.078 0.000 1.277 218 G CA 0.146 45.205 45.100 -0.068 0.000 0.799 218 G HN 0.414 nan 8.290 nan 0.000 0.613 219 E N 0.178 120.348 120.200 -0.049 0.000 2.085 219 E HA -0.108 4.234 4.350 -0.013 0.000 0.194 219 E C 2.842 179.499 176.600 0.094 0.000 0.994 219 E CA 2.282 58.693 56.400 0.019 0.000 0.801 219 E CB -0.186 29.559 29.700 0.075 0.000 0.743 219 E HN 1.010 nan 8.360 nan 0.000 0.453 220 A N 1.038 123.892 122.820 0.057 0.000 1.845 220 A HA -0.205 4.107 4.320 -0.013 0.000 0.215 220 A C 2.064 179.706 177.584 0.097 0.000 1.195 220 A CA 1.786 53.864 52.037 0.068 0.000 0.616 220 A CB -0.430 18.576 19.000 0.010 0.000 0.832 220 A HN 0.107 nan 8.150 nan 0.000 0.443 221 K N -0.384 120.043 120.400 0.046 0.000 2.152 221 K HA -0.066 4.247 4.320 -0.013 0.000 0.206 221 K C 2.216 178.916 176.600 0.167 0.000 1.048 221 K CA 1.099 57.443 56.287 0.094 0.000 0.933 221 K CB -0.296 32.218 32.500 0.023 0.000 0.721 221 K HN 0.473 nan 8.250 nan 0.000 0.447 222 A N 1.510 124.389 122.820 0.097 0.000 1.845 222 A HA -0.209 4.103 4.320 -0.013 0.000 0.215 222 A C 1.853 179.594 177.584 0.261 0.000 1.195 222 A CA 1.646 53.745 52.037 0.103 0.000 0.616 222 A CB -0.388 18.547 19.000 -0.108 0.000 0.832 222 A HN 0.173 nan 8.150 nan 0.000 0.443 223 K N -1.684 118.926 120.400 0.349 0.000 2.113 223 K HA -0.218 4.094 4.320 -0.013 0.000 0.208 223 K C 1.967 178.712 176.600 0.242 0.000 1.047 223 K CA 1.902 58.374 56.287 0.308 0.000 0.928 223 K CB -0.421 32.233 32.500 0.257 0.000 0.716 223 K HN 0.646 nan 8.250 nan 0.000 0.446 224 Y N 1.443 121.809 120.300 0.109 0.000 2.145 224 Y HA -0.183 4.364 4.550 -0.005 0.000 0.286 224 Y C 1.742 177.649 175.900 0.011 0.000 1.145 224 Y CA 1.411 59.553 58.100 0.070 0.000 1.148 224 Y CB -0.203 38.268 38.460 0.018 0.000 0.981 224 Y HN -0.080 nan 8.280 nan 0.000 0.507 225 L N -0.588 120.606 121.223 -0.048 0.000 2.109 225 L HA -0.187 4.146 4.340 -0.013 0.000 0.207 225 L C 2.322 179.143 176.870 -0.082 0.000 1.086 225 L CA 0.373 55.116 54.840 -0.163 0.000 0.760 225 L CB -0.493 41.552 42.059 -0.022 0.000 0.910 225 L HN 0.259 nan 8.230 nan 0.000 0.437 226 I N -0.433 120.153 120.570 0.027 0.000 2.127 226 I HA -0.318 3.844 4.170 -0.013 0.000 0.241 226 I C 2.792 178.925 176.117 0.028 0.000 1.075 226 I CA 1.554 62.886 61.300 0.053 0.000 1.334 226 I CB -1.239 36.831 38.000 0.118 0.000 1.040 226 I HN 0.225 nan 8.210 nan 0.000 0.405 227 S N 0.603 116.328 115.700 0.042 0.000 2.387 227 S HA -0.180 4.282 4.470 -0.013 0.000 0.230 227 S C 2.120 176.758 174.600 0.063 0.000 1.035 227 S CA 1.408 59.654 58.200 0.077 0.000 1.014 227 S CB -0.228 63.077 63.200 0.175 0.000 0.836 227 S HN 0.365 nan 8.310 nan 0.000 0.466 228 L N 0.503 121.685 121.223 -0.067 0.000 2.072 228 L HA 0.024 4.356 4.340 -0.013 0.000 0.205 228 L C 2.873 179.769 176.870 0.044 0.000 1.079 228 L CA 1.139 55.937 54.840 -0.071 0.000 0.752 228 L CB -0.581 41.263 42.059 -0.358 0.000 0.906 228 L HN 0.385 nan 8.230 nan 0.000 0.436 229 A N -0.065 122.757 122.820 0.005 0.000 1.929 229 A HA -0.197 4.115 4.320 -0.013 0.000 0.216 229 A C 2.369 179.974 177.584 0.036 0.000 1.176 229 A CA 1.294 53.348 52.037 0.029 0.000 0.628 229 A CB -0.478 18.530 19.000 0.012 0.000 0.816 229 A HN 0.311 nan 8.150 nan 0.000 0.444 230 R N -0.989 119.531 120.500 0.034 0.000 2.280 230 R HA -0.094 4.238 4.340 -0.013 0.000 0.207 230 R C -0.030 176.293 176.300 0.037 0.000 1.043 230 R CA 0.996 57.114 56.100 0.031 0.000 1.006 230 R CB -0.090 30.226 30.300 0.028 0.000 0.885 230 R HN 0.372 nan 8.270 nan 0.000 0.467 231 D N -0.063 120.373 120.400 0.060 0.000 2.981 231 D HA -0.165 4.467 4.640 -0.013 0.000 0.223 231 D C -0.482 175.865 176.300 0.078 0.000 1.151 231 D CA 1.125 55.166 54.000 0.069 0.000 0.827 231 D CB -1.103 39.709 40.800 0.020 0.000 1.101 231 D HN 0.614 nan 8.370 nan 0.000 0.426 232 E N -0.850 119.406 120.200 0.093 0.000 2.501 232 E HA 0.002 4.344 4.350 -0.013 0.000 0.201 232 E C 0.118 176.776 176.600 0.096 0.000 1.016 232 E CA -0.452 55.990 56.400 0.071 0.000 0.920 232 E CB 0.447 30.172 29.700 0.041 0.000 1.023 232 E HN 0.366 nan 8.360 nan 0.000 0.474 233 Y N 1.793 122.108 120.300 0.026 0.000 2.650 233 Y HA 0.021 4.561 4.550 -0.017 0.000 0.342 233 Y C -0.050 175.871 175.900 0.035 0.000 1.110 233 Y CA 0.376 58.489 58.100 0.022 0.000 1.438 233 Y CB 0.024 38.487 38.460 0.006 0.000 1.181 233 Y HN -0.157 nan 8.280 nan 0.000 0.526 234 N N 3.907 122.329 118.700 -0.462 0.000 2.642 234 N HA 0.105 4.837 4.740 -0.013 0.000 0.308 234 N C -1.560 173.708 175.510 -0.405 0.000 1.914 234 N CA -0.225 52.638 53.050 -0.311 0.000 0.893 234 N CB 0.187 38.589 38.487 -0.142 0.000 1.322 234 N HN 0.452 nan 8.380 nan 0.000 0.490 235 E N 1.714 121.504 120.200 -0.683 0.000 2.194 235 E HA 0.248 4.590 4.350 -0.013 0.000 0.284 235 E C -2.131 174.345 176.600 -0.208 0.000 1.035 235 E CA -1.794 54.349 56.400 -0.429 0.000 0.836 235 E CB 0.893 30.319 29.700 -0.457 0.000 1.070 235 E HN 0.411 nan 8.360 nan 0.000 0.401 236 P HA 0.131 nan 4.420 nan 0.000 0.272 236 P C -0.002 177.269 177.300 -0.049 0.000 1.230 236 P CA -0.429 62.632 63.100 -0.066 0.000 0.788 236 P CB 0.829 32.502 31.700 -0.046 0.000 0.949 237 I N 2.420 122.982 120.570 -0.013 0.000 2.389 237 I HA 0.112 4.274 4.170 -0.013 0.000 0.295 237 I C 1.361 177.492 176.117 0.023 0.000 1.117 237 I CA 0.163 61.472 61.300 0.015 0.000 1.317 237 I CB -1.119 36.921 38.000 0.067 0.000 1.431 237 I HN 0.443 nan 8.210 nan 0.000 0.521 238 R N 3.036 123.546 120.500 0.017 0.000 2.778 238 R HA 0.625 4.957 4.340 -0.013 0.000 0.277 238 R C -0.418 175.909 176.300 0.044 0.000 0.977 238 R CA -0.793 55.323 56.100 0.026 0.000 0.950 238 R CB 0.665 30.972 30.300 0.012 0.000 1.165 238 R HN 0.347 nan 8.270 nan 0.000 0.474 239 T N 3.403 117.984 114.554 0.044 0.000 2.829 239 T HA 0.082 4.424 4.350 -0.013 0.000 0.293 239 T C 0.027 174.757 174.700 0.050 0.000 0.970 239 T CA -0.330 61.800 62.100 0.051 0.000 1.168 239 T CB 0.011 68.906 68.868 0.044 0.000 0.911 239 T HN 0.269 nan 8.240 nan 0.000 0.535 240 R N 2.521 123.057 120.500 0.059 0.000 2.390 240 R HA 0.437 4.769 4.340 -0.013 0.000 0.291 240 R C 0.053 176.390 176.300 0.061 0.000 1.070 240 R CA -0.528 55.608 56.100 0.059 0.000 1.014 240 R CB 0.490 30.831 30.300 0.068 0.000 1.007 240 R HN 0.561 nan 8.270 nan 0.000 0.466 241 V N -0.177 119.776 119.914 0.065 0.000 2.604 241 V HA 0.521 4.633 4.120 -0.013 0.000 0.305 241 V C 0.131 176.287 176.094 0.102 0.000 1.043 241 V CA -1.462 60.885 62.300 0.078 0.000 0.888 241 V CB 1.887 33.757 31.823 0.079 0.000 0.995 241 V HN 0.618 nan 8.190 nan 0.000 0.429 242 R N 3.361 123.932 120.500 0.117 0.000 2.502 242 R HA 0.214 4.546 4.340 -0.013 0.000 0.292 242 R C 0.580 177.048 176.300 0.279 0.000 0.998 242 R CA 0.932 57.132 56.100 0.166 0.000 1.056 242 R CB 0.164 30.546 30.300 0.137 0.000 0.939 242 R HN 0.898 nan 8.270 nan 0.000 0.411 243 K N 1.235 121.768 120.400 0.221 0.000 2.373 243 K HA 0.144 4.456 4.320 -0.013 0.000 0.200 243 K C -0.539 176.048 176.600 -0.022 0.000 1.054 243 K CA 0.478 56.833 56.287 0.114 0.000 1.065 243 K CB 0.552 33.061 32.500 0.014 0.000 0.886 243 K HN 0.763 nan 8.250 nan 0.000 0.546 244 S N 0.105 115.925 115.700 0.200 0.000 2.558 244 S HA 0.482 4.944 4.470 -0.013 0.000 0.277 244 S C -1.317 173.476 174.600 0.321 0.000 1.143 244 S CA -1.053 57.267 58.200 0.200 0.000 0.865 244 S CB 1.418 64.639 63.200 0.035 0.000 1.102 244 S HN -0.028 nan 8.310 nan 0.000 0.454 245 I N 1.920 122.724 120.570 0.390 0.000 2.478 245 I HA 0.751 4.913 4.170 -0.013 0.000 0.287 245 I C 0.489 176.780 176.117 0.289 0.000 1.042 245 I CA -0.355 61.125 61.300 0.300 0.000 1.067 245 I CB 1.219 39.384 38.000 0.275 0.000 1.233 245 I HN 1.075 nan 8.210 nan 0.000 0.431 246 G N 4.742 113.662 108.800 0.199 0.000 2.766 246 G HA2 0.813 4.765 3.960 -0.013 0.000 0.288 246 G HA3 0.813 4.765 3.960 -0.013 0.000 0.288 246 G C -1.593 173.393 174.900 0.143 0.000 1.408 246 G CA -0.675 44.521 45.100 0.160 0.000 0.852 246 G HN 0.513 nan 8.290 nan 0.000 0.487 247 R N -1.001 119.570 120.500 0.118 0.000 2.561 247 R HA 0.614 4.946 4.340 -0.013 0.000 0.266 247 R C -1.931 174.419 176.300 0.083 0.000 1.091 247 R CA -0.542 55.625 56.100 0.113 0.000 0.927 247 R CB 1.238 31.626 30.300 0.147 0.000 1.240 247 R HN 0.482 nan 8.270 nan 0.000 0.449 248 I N 4.540 125.155 120.570 0.074 0.000 2.509 248 I HA 0.558 4.720 4.170 -0.013 0.000 0.293 248 I C -0.486 175.673 176.117 0.071 0.000 1.020 248 I CA -1.233 60.102 61.300 0.057 0.000 1.088 248 I CB 2.202 40.223 38.000 0.035 0.000 1.267 248 I HN 0.522 nan 8.210 nan 0.000 0.430 249 V N 1.593 121.550 119.914 0.072 0.000 2.680 249 V HA 0.632 4.744 4.120 -0.013 0.000 0.309 249 V C -0.207 175.917 176.094 0.050 0.000 1.052 249 V CA -0.289 62.069 62.300 0.096 0.000 0.908 249 V CB 1.721 33.640 31.823 0.161 0.000 1.001 249 V HN 0.693 nan 8.190 nan 0.000 0.431 250 T N 6.376 120.962 114.554 0.054 0.000 2.845 250 T HA 0.545 4.887 4.350 -0.013 0.000 0.288 250 T C 0.074 174.714 174.700 -0.100 0.000 0.980 250 T CA -0.216 61.875 62.100 -0.015 0.000 1.071 250 T CB 0.973 69.863 68.868 0.037 0.000 0.941 250 T HN 0.750 nan 8.240 nan 0.000 0.487 251 M N 2.503 121.912 119.600 -0.318 0.000 2.291 251 M HA 0.293 4.765 4.480 -0.013 0.000 0.324 251 M C 1.638 177.786 176.300 -0.253 0.000 1.148 251 M CA -0.804 54.090 55.300 -0.676 0.000 1.104 251 M CB 0.844 32.911 32.600 -0.888 0.000 1.483 251 M HN 0.492 nan 8.290 nan 0.000 0.467 252 K N 1.164 121.484 120.400 -0.133 0.000 2.009 252 K HA -0.126 4.186 4.320 -0.013 0.000 0.210 252 K C 0.301 176.883 176.600 -0.030 0.000 1.049 252 K CA 1.655 57.949 56.287 0.012 0.000 0.929 252 K CB -0.177 32.384 32.500 0.100 0.000 0.714 252 K HN 0.626 nan 8.250 nan 0.000 0.440 253 R N 0.522 120.983 120.500 -0.065 0.000 2.795 253 R HA 0.324 4.656 4.340 -0.013 0.000 0.275 253 R C -0.668 175.577 176.300 -0.092 0.000 0.981 253 R CA -0.913 55.153 56.100 -0.057 0.000 0.917 253 R CB 0.064 30.351 30.300 -0.022 0.000 1.202 253 R HN -0.176 nan 8.270 nan 0.000 0.469 254 N N 0.422 119.079 118.700 -0.073 0.000 2.407 254 N HA 0.201 4.933 4.740 -0.013 0.000 0.250 254 N C -0.582 174.889 175.510 -0.064 0.000 1.236 254 N CA 0.200 53.204 53.050 -0.076 0.000 0.879 254 N CB 0.994 39.447 38.487 -0.056 0.000 1.088 254 N HN 0.651 nan 8.380 nan 0.000 0.450 255 S N 0.629 116.288 115.700 -0.069 0.000 2.615 255 S HA 0.530 4.992 4.470 -0.013 0.000 0.269 255 S C -0.380 174.194 174.600 -0.044 0.000 1.161 255 S CA -0.762 57.408 58.200 -0.050 0.000 0.817 255 S CB 1.199 64.370 63.200 -0.048 0.000 1.131 255 S HN 0.608 nan 8.310 nan 0.000 0.467 256 R N 0.774 121.257 120.500 -0.030 0.000 2.549 256 R HA 0.260 4.592 4.340 -0.013 0.000 0.399 256 R C -0.341 175.949 176.300 -0.016 0.000 0.964 256 R CA -0.328 55.757 56.100 -0.025 0.000 1.173 256 R CB 0.340 30.628 30.300 -0.020 0.000 1.535 256 R HN 0.527 nan 8.270 nan 0.000 0.551 257 N N 1.992 120.684 118.700 -0.013 0.000 2.408 257 N HA 0.003 4.735 4.740 -0.013 0.000 0.257 257 N C 0.921 176.428 175.510 -0.004 0.000 1.064 257 N CA 0.011 53.059 53.050 -0.003 0.000 0.952 257 N CB 1.381 39.871 38.487 0.004 0.000 1.093 257 N HN 0.065 nan 8.380 nan 0.000 0.490 258 L N 4.520 125.740 121.223 -0.005 0.000 2.012 258 L HA -0.136 4.196 4.340 -0.013 0.000 0.210 258 L C 1.915 178.775 176.870 -0.015 0.000 1.073 258 L CA 1.820 56.652 54.840 -0.012 0.000 0.748 258 L CB -0.190 41.869 42.059 -0.001 0.000 0.891 258 L HN 0.550 nan 8.230 nan 0.000 0.431 259 E N -0.433 119.769 120.200 0.004 0.000 2.150 259 E HA -0.263 4.079 4.350 -0.013 0.000 0.193 259 E C 2.070 178.679 176.600 0.016 0.000 0.985 259 E CA 1.306 57.713 56.400 0.011 0.000 0.814 259 E CB -0.135 29.581 29.700 0.025 0.000 0.752 259 E HN 0.717 nan 8.360 nan 0.000 0.466 260 E N 0.376 120.595 120.200 0.031 0.000 2.107 260 E HA -0.092 4.250 4.350 -0.013 0.000 0.191 260 E C 2.031 178.714 176.600 0.138 0.000 0.982 260 E CA 0.607 57.052 56.400 0.075 0.000 0.809 260 E CB 0.015 29.752 29.700 0.062 0.000 0.756 260 E HN 0.194 nan 8.360 nan 0.000 0.459 261 I N 0.569 121.177 120.570 0.064 0.000 2.400 261 I HA -0.163 3.999 4.170 -0.013 0.000 0.248 261 I C 2.416 178.532 176.117 -0.002 0.000 1.109 261 I CA 0.530 61.873 61.300 0.073 0.000 1.425 261 I CB -0.194 37.792 38.000 -0.024 0.000 1.094 261 I HN 0.008 nan 8.210 nan 0.000 0.425 262 K N 0.789 121.086 120.400 -0.172 0.000 2.071 262 K HA -0.241 4.071 4.320 -0.013 0.000 0.217 262 K C -0.411 175.772 176.600 -0.695 0.000 1.054 262 K CA 2.243 58.204 56.287 -0.545 0.000 0.937 262 K CB -1.436 30.788 32.500 -0.460 0.000 0.719 262 K HN 0.259 nan 8.250 nan 0.000 0.454 263 P HA -0.159 nan 4.420 nan 0.000 0.216 263 P C 0.905 178.071 177.300 -0.223 0.000 1.150 263 P CA 1.393 64.361 63.100 -0.220 0.000 0.837 263 P CB -0.072 31.476 31.700 -0.254 0.000 0.786 264 Y N -1.253 118.977 120.300 -0.116 0.000 2.242 264 Y HA -0.105 4.436 4.550 -0.015 0.000 0.291 264 Y C 2.286 178.139 175.900 -0.078 0.000 1.137 264 Y CA 0.553 58.615 58.100 -0.064 0.000 1.181 264 Y CB -1.237 37.190 38.460 -0.055 0.000 0.989 264 Y HN -0.127 nan 8.280 nan 0.000 0.527 265 L N -0.845 120.363 121.223 -0.026 0.000 2.017 265 L HA -0.194 4.138 4.340 -0.013 0.000 0.208 265 L C 1.881 178.739 176.870 -0.021 0.000 1.073 265 L CA 1.743 56.531 54.840 -0.087 0.000 0.745 265 L CB -0.920 41.006 42.059 -0.223 0.000 0.894 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N -0.213 119.680 119.950 -0.095 0.000 2.171 266 F HA -0.113 4.404 4.527 -0.016 0.000 0.300 266 F C 2.749 178.494 175.800 -0.092 0.000 1.090 266 F CA 0.990 58.853 58.000 -0.229 0.000 1.293 266 F CB -1.155 37.776 39.000 -0.114 0.000 1.013 266 F HN 0.109 nan 8.300 nan 0.000 0.486 267 R N 0.649 121.239 120.500 0.151 0.000 2.091 267 R HA -0.179 4.153 4.340 -0.013 0.000 0.238 267 R C 2.280 178.656 176.300 0.126 0.000 1.136 267 R CA 1.471 57.639 56.100 0.114 0.000 0.959 267 R CB -0.730 29.612 30.300 0.069 0.000 0.856 267 R HN 0.293 nan 8.270 nan 0.000 0.437 268 A N 0.735 123.628 122.820 0.122 0.000 1.902 268 A HA -0.142 4.170 4.320 -0.013 0.000 0.217 268 A C 2.264 179.966 177.584 0.196 0.000 1.181 268 A CA 1.300 53.419 52.037 0.138 0.000 0.623 268 A CB -0.417 18.644 19.000 0.102 0.000 0.818 268 A HN 0.296 nan 8.150 nan 0.000 0.443 269 I N -0.523 120.155 120.570 0.179 0.000 2.163 269 I HA -0.207 3.955 4.170 -0.013 0.000 0.240 269 I C 2.529 178.826 176.117 0.301 0.000 1.081 269 I CA 1.265 62.730 61.300 0.274 0.000 1.353 269 I CB -0.399 37.629 38.000 0.048 0.000 1.054 269 I HN 0.244 nan 8.210 nan 0.000 0.407 270 E N 1.050 121.375 120.200 0.209 0.000 2.049 270 E HA -0.268 4.074 4.350 -0.013 0.000 0.198 270 E C 2.076 178.833 176.600 0.262 0.000 1.007 270 E CA 1.649 58.188 56.400 0.230 0.000 0.809 270 E CB -0.393 29.413 29.700 0.176 0.000 0.749 270 E HN 0.583 nan 8.360 nan 0.000 0.450 271 E N 0.436 120.768 120.200 0.220 0.000 2.106 271 E HA -0.112 4.230 4.350 -0.013 0.000 0.192 271 E C 2.148 178.920 176.600 0.286 0.000 0.984 271 E CA 1.419 57.951 56.400 0.221 0.000 0.806 271 E CB -0.065 29.730 29.700 0.157 0.000 0.750 271 E HN 0.223 nan 8.360 nan 0.000 0.458 272 S N -0.091 115.797 115.700 0.314 0.000 2.446 272 S HA -0.099 4.363 4.470 -0.013 0.000 0.225 272 S C 1.908 176.672 174.600 0.274 0.000 1.016 272 S CA 0.227 58.627 58.200 0.334 0.000 0.943 272 S CB -0.393 63.067 63.200 0.433 0.000 0.786 272 S HN 0.266 nan 8.310 nan 0.000 0.508 273 Y N 1.065 121.458 120.300 0.155 0.000 2.263 273 Y HA -0.048 4.499 4.550 -0.005 0.000 0.292 273 Y C 2.322 178.233 175.900 0.019 0.000 1.130 273 Y CA 1.146 59.219 58.100 -0.046 0.000 1.179 273 Y CB -0.454 37.965 38.460 -0.068 0.000 0.998 273 Y HN 0.345 nan 8.280 nan 0.000 0.532 274 Y N 1.029 121.419 120.300 0.150 0.000 2.128 274 Y HA -0.263 4.281 4.550 -0.011 0.000 0.284 274 Y C 2.158 178.058 175.900 0.001 0.000 1.154 274 Y CA 1.999 60.144 58.100 0.074 0.000 1.149 274 Y CB -0.370 38.139 38.460 0.081 0.000 0.976 274 Y HN -0.062 nan 8.280 nan 0.000 0.505 275 K N 0.140 120.525 120.400 -0.025 0.000 2.147 275 K HA -0.170 4.142 4.320 -0.013 0.000 0.205 275 K C 2.051 178.517 176.600 -0.223 0.000 1.049 275 K CA 1.489 57.702 56.287 -0.124 0.000 0.936 275 K CB -0.366 32.162 32.500 0.046 0.000 0.722 275 K HN 0.399 nan 8.250 nan 0.000 0.446 276 L N 0.888 121.951 121.223 -0.267 0.000 2.043 276 L HA -0.211 4.121 4.340 -0.013 0.000 0.212 276 L C 0.390 177.030 176.870 -0.383 0.000 1.075 276 L CA 0.956 55.561 54.840 -0.392 0.000 0.752 276 L CB -0.572 41.141 42.059 -0.578 0.000 0.891 276 L HN 0.340 nan 8.230 nan 0.000 0.432 277 D N 0.270 120.456 120.400 -0.357 0.000 2.956 277 D HA -0.215 4.417 4.640 -0.013 0.000 0.240 277 D C 0.688 176.837 176.300 -0.252 0.000 1.141 277 D CA 1.032 54.847 54.000 -0.308 0.000 0.820 277 D CB -0.615 40.009 40.800 -0.294 0.000 0.988 277 D HN 0.486 nan 8.370 nan 0.000 0.417 278 K N -1.928 118.335 120.400 -0.229 0.000 3.578 278 K HA -0.252 4.060 4.320 -0.013 0.000 0.268 278 K C 0.603 177.081 176.600 -0.204 0.000 0.986 278 K CA 1.295 57.477 56.287 -0.176 0.000 1.133 278 K CB -0.818 31.602 32.500 -0.134 0.000 1.317 278 K HN 0.409 nan 8.250 nan 0.000 0.517 279 R N 1.417 121.732 120.500 -0.308 0.000 2.491 279 R HA 0.223 4.555 4.340 -0.013 0.000 0.283 279 R C 0.069 176.191 176.300 -0.297 0.000 1.072 279 R CA 0.055 55.936 56.100 -0.365 0.000 1.048 279 R CB 0.428 30.286 30.300 -0.737 0.000 0.983 279 R HN 0.080 nan 8.270 nan 0.000 0.450 280 I N 5.840 126.346 120.570 -0.106 0.000 2.359 280 I HA 0.265 4.427 4.170 -0.013 0.000 0.284 280 I C -2.128 174.107 176.117 0.197 0.000 1.018 280 I CA -2.562 58.737 61.300 -0.002 0.000 1.173 280 I CB 1.172 39.194 38.000 0.036 0.000 1.326 280 I HN 0.349 nan 8.210 nan 0.000 0.462 281 P HA 0.305 nan 4.420 nan 0.000 0.277 281 P C -0.127 177.335 177.300 0.269 0.000 1.240 281 P CA -0.423 62.917 63.100 0.400 0.000 0.798 281 P CB 1.752 33.735 31.700 0.472 0.000 0.979 282 K N 0.283 120.814 120.400 0.219 0.000 2.367 282 K HA 0.347 4.659 4.320 -0.013 0.000 0.195 282 K C 0.633 177.401 176.600 0.280 0.000 1.060 282 K CA 0.014 56.433 56.287 0.221 0.000 1.022 282 K CB 0.792 33.381 32.500 0.148 0.000 0.894 282 K HN 0.495 nan 8.250 nan 0.000 0.540 283 A N 1.630 124.588 122.820 0.229 0.000 2.337 283 A HA 0.657 4.969 4.320 -0.013 0.000 0.329 283 A C -1.163 176.569 177.584 0.246 0.000 1.146 283 A CA -0.644 51.510 52.037 0.195 0.000 0.800 283 A CB 0.921 19.998 19.000 0.127 0.000 1.220 283 A HN 0.240 nan 8.150 nan 0.000 0.472 284 I N 1.951 122.580 120.570 0.098 0.000 2.533 284 I HA 0.470 4.632 4.170 -0.013 0.000 0.290 284 I C -1.302 174.637 176.117 -0.297 0.000 1.056 284 I CA -0.407 60.862 61.300 -0.052 0.000 1.057 284 I CB 1.291 39.344 38.000 0.089 0.000 1.240 284 I HN 0.737 nan 8.210 nan 0.000 0.423 285 H N 6.210 125.179 119.070 -0.167 0.000 2.538 285 H HA 0.445 4.999 4.556 -0.005 0.000 0.353 285 H C -1.072 174.173 175.328 -0.138 0.000 1.109 285 H CA -0.677 55.301 56.048 -0.117 0.000 1.192 285 H CB 2.614 32.321 29.762 -0.092 0.000 1.555 285 H HN 0.270 nan 8.280 nan 0.000 0.518 286 V N 4.433 124.347 119.914 -0.001 0.000 2.398 286 V HA 0.176 4.288 4.120 -0.013 0.000 0.286 286 V C 0.272 176.370 176.094 0.006 0.000 1.026 286 V CA -0.731 61.559 62.300 -0.017 0.000 0.868 286 V CB 1.521 33.331 31.823 -0.022 0.000 0.982 286 V HN 0.476 nan 8.190 nan 0.000 0.443 287 V N 2.527 122.438 119.914 -0.004 0.000 2.612 287 V HA 0.962 5.074 4.120 -0.013 0.000 0.301 287 V C 0.222 176.306 176.094 -0.018 0.000 1.046 287 V CA -0.807 61.488 62.300 -0.008 0.000 0.946 287 V CB 1.448 33.264 31.823 -0.012 0.000 1.003 287 V HN 0.951 nan 8.190 nan 0.000 0.459 288 A N 2.972 125.779 122.820 -0.023 0.000 2.343 288 A HA 0.793 5.106 4.320 -0.013 0.000 0.316 288 A C -0.730 176.832 177.584 -0.036 0.000 1.104 288 A CA -0.635 51.382 52.037 -0.033 0.000 0.768 288 A CB 1.676 20.655 19.000 -0.035 0.000 1.213 288 A HN 0.869 nan 8.150 nan 0.000 0.456 289 V N 3.377 123.265 119.914 -0.043 0.000 2.383 289 V HA 0.408 4.520 4.120 -0.013 0.000 0.275 289 V C 0.912 176.973 176.094 -0.055 0.000 1.036 289 V CA 0.070 62.341 62.300 -0.049 0.000 0.889 289 V CB 1.145 32.938 31.823 -0.051 0.000 0.985 289 V HN 1.092 nan 8.190 nan 0.000 0.459 290 T N 1.586 116.110 114.554 -0.051 0.000 2.788 290 T HA 0.198 4.540 4.350 -0.013 0.000 0.280 290 T C 1.273 175.940 174.700 -0.055 0.000 0.984 290 T CA -0.131 61.938 62.100 -0.051 0.000 0.972 290 T CB 0.869 69.711 68.868 -0.042 0.000 1.039 290 T HN 0.753 nan 8.240 nan 0.000 0.530 291 E N 1.010 121.180 120.200 -0.051 0.000 2.204 291 E HA -0.213 4.129 4.350 -0.013 0.000 0.195 291 E C 0.863 177.432 176.600 -0.051 0.000 0.990 291 E CA 1.727 58.096 56.400 -0.051 0.000 0.821 291 E CB -0.522 29.152 29.700 -0.044 0.000 0.750 291 E HN 0.836 nan 8.360 nan 0.000 0.477 292 D N 0.838 121.210 120.400 -0.047 0.000 2.340 292 D HA 0.003 4.635 4.640 -0.013 0.000 0.220 292 D C 1.189 177.454 176.300 -0.058 0.000 1.039 292 D CA 0.015 53.986 54.000 -0.048 0.000 0.866 292 D CB -0.298 40.478 40.800 -0.040 0.000 0.913 292 D HN 0.330 nan 8.370 nan 0.000 0.523 293 L N -1.186 120.000 121.223 -0.062 0.000 4.613 293 L HA -0.192 4.140 4.340 -0.013 0.000 0.409 293 L C -0.076 176.758 176.870 -0.061 0.000 1.100 293 L CA 0.298 55.095 54.840 -0.071 0.000 1.029 293 L CB -1.678 40.327 42.059 -0.091 0.000 2.137 293 L HN 0.133 nan 8.230 nan 0.000 0.713 294 D N 0.878 121.248 120.400 -0.051 0.000 2.339 294 D HA 0.541 5.173 4.640 -0.013 0.000 0.245 294 D C 0.055 176.330 176.300 -0.042 0.000 1.115 294 D CA 0.099 54.072 54.000 -0.044 0.000 0.917 294 D CB 0.849 41.626 40.800 -0.038 0.000 1.192 294 D HN 0.185 nan 8.370 nan 0.000 0.428 295 I N 2.042 122.589 120.570 -0.038 0.000 2.378 295 I HA 0.301 4.463 4.170 -0.013 0.000 0.291 295 I C -0.368 175.731 176.117 -0.030 0.000 0.992 295 I CA -0.785 60.495 61.300 -0.035 0.000 1.154 295 I CB 1.847 39.826 38.000 -0.035 0.000 1.315 295 I HN -0.004 nan 8.210 nan 0.000 0.448 296 V N 4.365 124.263 119.914 -0.026 0.000 2.914 296 V HA 0.744 4.856 4.120 -0.013 0.000 0.314 296 V C -0.377 175.710 176.094 -0.012 0.000 1.084 296 V CA -0.489 61.799 62.300 -0.019 0.000 0.963 296 V CB 2.282 34.093 31.823 -0.020 0.000 1.025 296 V HN 0.877 nan 8.190 nan 0.000 0.432 297 S N 3.330 119.030 115.700 -0.000 0.000 2.550 297 S HA 0.856 5.318 4.470 -0.013 0.000 0.270 297 S C -1.382 173.240 174.600 0.036 0.000 1.145 297 S CA -1.121 57.092 58.200 0.022 0.000 0.852 297 S CB 2.670 65.889 63.200 0.033 0.000 1.119 297 S HN 0.555 nan 8.310 nan 0.000 0.465 298 R N 0.480 121.004 120.500 0.039 0.000 2.574 298 R HA 0.813 5.145 4.340 -0.013 0.000 0.288 298 R C -0.076 176.205 176.300 -0.031 0.000 1.004 298 R CA -0.360 55.748 56.100 0.014 0.000 0.895 298 R CB 1.738 32.030 30.300 -0.013 0.000 1.191 298 R HN 1.075 nan 8.270 nan 0.000 0.444 299 G N 0.649 109.371 108.800 -0.131 0.000 2.798 299 G HA2 0.753 4.705 3.960 -0.013 0.000 0.286 299 G HA3 0.753 4.705 3.960 -0.013 0.000 0.286 299 G C -1.372 173.281 174.900 -0.412 0.000 1.389 299 G CA -0.569 44.216 45.100 -0.525 0.000 0.894 299 G HN 0.367 nan 8.290 nan 0.000 0.488 300 R N -0.734 119.489 120.500 -0.462 0.000 2.604 300 R HA 0.565 4.897 4.340 -0.013 0.000 0.270 300 R C -1.413 174.670 176.300 -0.362 0.000 1.052 300 R CA -0.463 55.401 56.100 -0.394 0.000 0.902 300 R CB 1.946 31.968 30.300 -0.464 0.000 1.233 300 R HN 0.556 nan 8.270 nan 0.000 0.455 301 T N 3.802 118.147 114.554 -0.347 0.000 2.824 301 T HA 0.519 4.861 4.350 -0.013 0.000 0.280 301 T C -0.895 173.567 174.700 -0.396 0.000 0.995 301 T CA -0.176 61.798 62.100 -0.210 0.000 1.009 301 T CB 0.502 69.313 68.868 -0.094 0.000 0.955 301 T HN 0.252 nan 8.240 nan 0.000 0.452 302 F N 2.971 122.843 119.950 -0.130 0.000 2.483 302 F HA 0.413 4.927 4.527 -0.020 0.000 0.329 302 F C -1.301 174.352 175.800 -0.246 0.000 1.064 302 F CA -2.463 55.372 58.000 -0.276 0.000 0.986 302 F CB 1.265 39.952 39.000 -0.523 0.000 1.218 302 F HN 0.350 nan 8.300 nan 0.000 0.484 303 P HA -0.035 nan 4.420 nan 0.000 0.247 303 P C -0.598 176.749 177.300 0.078 0.000 1.225 303 P CA 1.066 64.172 63.100 0.011 0.000 0.768 303 P CB -0.271 31.460 31.700 0.052 0.000 1.020 304 H N -3.342 115.834 119.070 0.176 0.000 2.943 304 H HA 0.591 5.140 4.556 -0.012 0.000 0.323 304 H C -0.338 175.056 175.328 0.110 0.000 1.296 304 H CA -1.107 55.009 56.048 0.114 0.000 1.155 304 H CB 0.731 30.538 29.762 0.075 0.000 1.882 304 H HN -0.150 nan 8.280 nan 0.000 0.553 305 G N 0.280 109.268 108.800 0.313 0.000 2.569 305 G HA2 0.416 4.368 3.960 -0.013 0.000 0.249 305 G HA3 0.416 4.368 3.960 -0.013 0.000 0.249 305 G C -0.225 174.802 174.900 0.213 0.000 1.216 305 G CA -0.763 44.468 45.100 0.217 0.000 0.845 305 G HN 0.507 nan 8.290 nan 0.000 0.568 306 I N 1.615 122.269 120.570 0.140 0.000 2.304 306 I HA 0.178 4.340 4.170 -0.013 0.000 0.291 306 I C 0.927 177.125 176.117 0.135 0.000 1.018 306 I CA -0.470 60.871 61.300 0.069 0.000 1.260 306 I CB 1.354 39.452 38.000 0.164 0.000 1.390 306 I HN 0.532 nan 8.210 nan 0.000 0.475 307 S N 4.915 120.635 115.700 0.034 0.000 2.603 307 S HA 0.147 4.609 4.470 -0.013 0.000 0.268 307 S C 1.086 175.602 174.600 -0.140 0.000 1.317 307 S CA -0.573 57.628 58.200 0.001 0.000 1.012 307 S CB 1.553 64.718 63.200 -0.058 0.000 0.926 307 S HN 0.749 nan 8.310 nan 0.000 0.539 308 K N 0.862 121.011 120.400 -0.419 0.000 2.113 308 K HA -0.175 4.137 4.320 -0.013 0.000 0.208 308 K C 1.806 178.306 176.600 -0.166 0.000 1.047 308 K CA 1.880 57.772 56.287 -0.657 0.000 0.928 308 K CB -0.300 31.745 32.500 -0.757 0.000 0.716 308 K HN 0.709 nan 8.250 nan 0.000 0.446 309 E N -0.363 119.734 120.200 -0.171 0.000 2.110 309 E HA -0.116 4.226 4.350 -0.013 0.000 0.193 309 E C 1.824 178.421 176.600 -0.005 0.000 0.988 309 E CA 1.700 58.026 56.400 -0.123 0.000 0.804 309 E CB -0.240 29.366 29.700 -0.156 0.000 0.745 309 E HN 0.318 nan 8.360 nan 0.000 0.458 310 T N 0.130 114.670 114.554 -0.023 0.000 2.788 310 T HA -0.130 4.212 4.350 -0.013 0.000 0.268 310 T C 1.829 176.584 174.700 0.093 0.000 1.044 310 T CA 1.151 63.249 62.100 -0.004 0.000 1.139 310 T CB -0.306 68.485 68.868 -0.127 0.000 0.867 310 T HN 0.280 nan 8.240 nan 0.000 0.454 311 A N 0.462 123.368 122.820 0.142 0.000 1.877 311 A HA -0.097 4.215 4.320 -0.013 0.000 0.216 311 A C 2.022 179.753 177.584 0.244 0.000 1.186 311 A CA 1.410 53.616 52.037 0.282 0.000 0.620 311 A CB -1.122 18.096 19.000 0.363 0.000 0.822 311 A HN 0.566 nan 8.150 nan 0.000 0.443 312 Y N 0.129 120.459 120.300 0.050 0.000 2.128 312 Y HA -0.233 4.309 4.550 -0.012 0.000 0.284 312 Y C 3.285 179.265 175.900 0.133 0.000 1.154 312 Y CA 2.017 60.138 58.100 0.035 0.000 1.149 312 Y CB -0.181 38.137 38.460 -0.236 0.000 0.976 312 Y HN 0.441 nan 8.280 nan 0.000 0.505 313 S N -0.440 115.406 115.700 0.243 0.000 2.357 313 S HA -0.199 4.263 4.470 -0.013 0.000 0.221 313 S C 1.977 176.688 174.600 0.185 0.000 1.031 313 S CA 1.479 59.791 58.200 0.187 0.000 0.982 313 S CB -0.274 62.999 63.200 0.121 0.000 0.853 313 S HN 0.454 nan 8.310 nan 0.000 0.458 314 E N 1.262 121.581 120.200 0.197 0.000 2.072 314 E HA -0.017 4.325 4.350 -0.013 0.000 0.191 314 E C 2.160 178.857 176.600 0.162 0.000 0.985 314 E CA 1.490 58.018 56.400 0.213 0.000 0.801 314 E CB -0.667 29.229 29.700 0.326 0.000 0.750 314 E HN 0.505 nan 8.360 nan 0.000 0.452 315 S N -0.514 115.285 115.700 0.164 0.000 2.368 315 S HA -0.220 4.242 4.470 -0.013 0.000 0.226 315 S C 1.996 176.657 174.600 0.102 0.000 1.044 315 S CA 1.486 59.757 58.200 0.118 0.000 1.062 315 S CB -0.565 62.717 63.200 0.135 0.000 0.931 315 S HN 0.193 nan 8.310 nan 0.000 0.440 316 V N 1.693 121.699 119.914 0.154 0.000 2.332 316 V HA -0.220 3.892 4.120 -0.013 0.000 0.248 316 V C 2.310 178.451 176.094 0.078 0.000 1.055 316 V CA 1.729 64.100 62.300 0.119 0.000 1.038 316 V CB -0.554 31.377 31.823 0.179 0.000 0.651 316 V HN 0.434 nan 8.190 nan 0.000 0.450 317 K N -0.363 120.090 120.400 0.089 0.000 2.057 317 K HA -0.104 4.209 4.320 -0.013 0.000 0.207 317 K C 2.083 178.706 176.600 0.038 0.000 1.049 317 K CA 1.319 57.644 56.287 0.063 0.000 0.931 317 K CB -0.272 32.273 32.500 0.075 0.000 0.714 317 K HN 0.378 nan 8.250 nan 0.000 0.440 318 L N 0.563 121.808 121.223 0.036 0.000 2.093 318 L HA -0.167 4.165 4.340 -0.013 0.000 0.208 318 L C 2.379 179.250 176.870 0.002 0.000 1.085 318 L CA 0.497 55.342 54.840 0.008 0.000 0.755 318 L CB -0.354 41.703 42.059 -0.004 0.000 0.904 318 L HN 0.178 nan 8.230 nan 0.000 0.435 319 L N -0.534 120.693 121.223 0.006 0.000 2.156 319 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 319 L C 2.440 179.308 176.870 -0.004 0.000 1.095 319 L CA 1.520 56.356 54.840 -0.007 0.000 0.770 319 L CB -0.420 41.628 42.059 -0.019 0.000 0.914 319 L HN 0.196 nan 8.230 nan 0.000 0.439 320 Q N -0.320 119.484 119.800 0.007 0.000 2.084 320 Q HA -0.268 4.064 4.340 -0.013 0.000 0.202 320 Q C 2.248 178.250 176.000 0.003 0.000 0.978 320 Q CA 2.056 57.864 55.803 0.008 0.000 0.844 320 Q CB -0.183 28.567 28.738 0.019 0.000 0.898 320 Q HN 0.494 nan 8.270 nan 0.000 0.426 321 K N 0.678 121.080 120.400 0.002 0.000 2.063 321 K HA -0.173 4.139 4.320 -0.013 0.000 0.208 321 K C 1.887 178.483 176.600 -0.007 0.000 1.048 321 K CA 1.206 57.491 56.287 -0.004 0.000 0.928 321 K CB -0.069 32.427 32.500 -0.007 0.000 0.713 321 K HN 0.156 nan 8.250 nan 0.000 0.442 322 I N 0.657 121.222 120.570 -0.009 0.000 2.179 322 I HA -0.284 3.878 4.170 -0.013 0.000 0.242 322 I C 2.036 178.145 176.117 -0.013 0.000 1.088 322 I CA 0.662 61.955 61.300 -0.012 0.000 1.357 322 I CB -0.235 37.756 38.000 -0.015 0.000 1.051 322 I HN 0.148 nan 8.210 nan 0.000 0.409 323 L N 0.645 121.861 121.223 -0.012 0.000 2.127 323 L HA -0.207 4.125 4.340 -0.013 0.000 0.211 323 L C 2.373 179.238 176.870 -0.009 0.000 1.089 323 L CA 1.811 56.643 54.840 -0.012 0.000 0.757 323 L CB -0.892 41.161 42.059 -0.011 0.000 0.899 323 L HN 0.267 nan 8.230 nan 0.000 0.434 324 E N -1.033 119.163 120.200 -0.007 0.000 2.112 324 E HA -0.149 4.193 4.350 -0.013 0.000 0.190 324 E C 1.741 178.336 176.600 -0.008 0.000 0.979 324 E CA 0.980 57.376 56.400 -0.006 0.000 0.814 324 E CB 0.032 29.730 29.700 -0.003 0.000 0.762 324 E HN 0.531 nan 8.360 nan 0.000 0.460 325 E N 0.052 120.247 120.200 -0.009 0.000 2.472 325 E HA 0.034 4.376 4.350 -0.013 0.000 0.196 325 E C -0.115 176.478 176.600 -0.012 0.000 1.033 325 E CA 0.022 56.416 56.400 -0.010 0.000 0.886 325 E CB 0.606 30.300 29.700 -0.010 0.000 0.944 325 E HN 0.014 nan 8.360 nan 0.000 0.492 326 D N 0.524 120.916 120.400 -0.013 0.000 2.787 326 D HA 0.006 4.638 4.640 -0.013 0.000 0.246 326 D C 0.087 176.377 176.300 -0.016 0.000 1.150 326 D CA -0.131 53.860 54.000 -0.016 0.000 0.864 326 D CB 1.508 42.297 40.800 -0.018 0.000 1.481 326 D HN 0.079 nan 8.370 nan 0.000 0.509 327 E N 2.360 122.550 120.200 -0.016 0.000 2.489 327 E HA 0.072 4.414 4.350 -0.013 0.000 0.193 327 E C 0.053 176.642 176.600 -0.019 0.000 1.057 327 E CA -0.067 56.324 56.400 -0.016 0.000 0.866 327 E CB 0.580 30.271 29.700 -0.014 0.000 0.916 327 E HN 0.177 nan 8.360 nan 0.000 0.500 328 R N 1.464 121.951 120.500 -0.022 0.000 2.500 328 R HA 0.285 4.617 4.340 -0.013 0.000 0.275 328 R C -0.151 176.132 176.300 -0.029 0.000 1.051 328 R CA -0.520 55.565 56.100 -0.025 0.000 1.088 328 R CB 0.995 31.278 30.300 -0.028 0.000 1.063 328 R HN -0.037 nan 8.270 nan 0.000 0.511 329 K N 1.486 121.867 120.400 -0.032 0.000 2.355 329 K HA 0.154 4.466 4.320 -0.013 0.000 0.270 329 K C -0.091 176.481 176.600 -0.047 0.000 1.003 329 K CA 0.237 56.502 56.287 -0.038 0.000 0.957 329 K CB 0.522 33.000 32.500 -0.037 0.000 0.939 329 K HN 0.358 nan 8.250 nan 0.000 0.482 330 I N 2.338 122.873 120.570 -0.057 0.000 2.377 330 I HA 0.225 4.387 4.170 -0.013 0.000 0.293 330 I C 1.193 177.255 176.117 -0.092 0.000 0.987 330 I CA -0.337 60.922 61.300 -0.069 0.000 1.185 330 I CB 1.756 39.715 38.000 -0.069 0.000 1.341 330 I HN 0.674 nan 8.210 nan 0.000 0.455 331 R N 4.862 125.307 120.500 -0.091 0.000 2.142 331 R HA 0.294 4.626 4.340 -0.013 0.000 0.204 331 R C 0.108 176.333 176.300 -0.126 0.000 1.059 331 R CA 0.340 56.377 56.100 -0.106 0.000 1.055 331 R CB 0.591 30.841 30.300 -0.083 0.000 0.976 331 R HN 0.548 nan 8.270 nan 0.000 0.483 332 R N 0.187 120.628 120.500 -0.097 0.000 2.621 332 R HA 0.398 4.730 4.340 -0.013 0.000 0.292 332 R C -1.493 174.767 176.300 -0.066 0.000 0.969 332 R CA -0.883 55.167 56.100 -0.083 0.000 0.887 332 R CB 2.262 32.532 30.300 -0.050 0.000 1.180 332 R HN 0.016 nan 8.270 nan 0.000 0.450 333 I N 0.497 121.035 120.570 -0.052 0.000 2.646 333 I HA 0.744 4.906 4.170 -0.013 0.000 0.299 333 I C -0.420 175.699 176.117 0.003 0.000 1.036 333 I CA -0.176 61.106 61.300 -0.029 0.000 1.074 333 I CB 2.299 40.279 38.000 -0.034 0.000 1.258 333 I HN 0.764 nan 8.210 nan 0.000 0.430 334 G N 4.435 113.235 108.800 -0.000 0.000 2.649 334 G HA2 0.660 4.612 3.960 -0.013 0.000 0.290 334 G HA3 0.660 4.612 3.960 -0.013 0.000 0.290 334 G C -2.208 172.687 174.900 -0.009 0.000 1.426 334 G CA -0.555 44.553 45.100 0.013 0.000 0.794 334 G HN 0.673 nan 8.290 nan 0.000 0.483 335 V N -0.272 119.633 119.914 -0.015 0.000 3.012 335 V HA 0.918 5.030 4.120 -0.013 0.000 0.307 335 V C -1.020 174.994 176.094 -0.133 0.000 1.166 335 V CA -0.862 61.374 62.300 -0.108 0.000 0.974 335 V CB 2.250 33.991 31.823 -0.136 0.000 1.040 335 V HN 1.322 nan 8.190 nan 0.000 0.428 336 R N 3.985 124.344 120.500 -0.235 0.000 2.698 336 R HA 0.734 5.066 4.340 -0.013 0.000 0.275 336 R C -2.329 173.804 176.300 -0.278 0.000 1.001 336 R CA -0.513 55.497 56.100 -0.150 0.000 0.896 336 R CB 1.823 32.121 30.300 -0.003 0.000 1.218 336 R HN 0.402 nan 8.270 nan 0.000 0.462 337 F N 1.485 121.549 119.950 0.191 0.000 2.495 337 F HA 0.671 5.181 4.527 -0.029 0.000 0.327 337 F C 0.155 176.007 175.800 0.087 0.000 1.103 337 F CA -0.091 58.032 58.000 0.205 0.000 0.949 337 F CB 2.490 41.653 39.000 0.270 0.000 1.142 337 F HN 0.927 nan 8.300 nan 0.000 0.457 338 S N 0.665 116.407 115.700 0.070 0.000 2.819 338 S HA 0.565 5.027 4.470 -0.013 0.000 0.299 338 S C -1.213 173.106 174.600 -0.469 0.000 1.192 338 S CA -1.289 56.635 58.200 -0.459 0.000 0.847 338 S CB 1.642 64.703 63.200 -0.231 0.000 1.224 338 S HN 0.557 nan 8.310 nan 0.000 0.537 339 K N 0.561 120.644 120.400 -0.528 0.000 3.974 339 K HA -0.136 4.176 4.320 -0.013 0.000 0.280 339 K C -1.277 175.234 176.600 -0.149 0.000 0.949 339 K CA 0.464 56.599 56.287 -0.254 0.000 0.817 339 K CB -2.058 30.400 32.500 -0.071 0.000 1.535 339 K HN 0.472 nan 8.250 nan 0.000 0.444 340 F N 1.092 121.080 119.950 0.063 0.000 2.471 340 F HA 0.260 4.798 4.527 0.019 0.000 0.353 340 F C 1.938 177.759 175.800 0.036 0.000 1.113 340 F CA -0.887 57.138 58.000 0.041 0.000 1.262 340 F CB 0.232 39.244 39.000 0.019 0.000 1.146 340 F HN 0.062 nan 8.300 nan 0.000 0.578 341 I N 0.000 120.707 120.570 0.229 0.000 2.984 341 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 341 I CA 0.000 61.382 61.300 0.136 0.000 1.566 341 I CB 0.000 38.063 38.000 0.105 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494