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 2aou_1_B DATA FIRST_RESID 4 DATA SEQUENCE SMRSLFSDHG KYVESFRRFL NHSTEHQCMQ EFMDKKLPGI IGRIGDTKSE DATA SEQUENCE IKILSIGGGA GEIDLQILSK VQAQYPGVXI NNEVVEPSAE QIAKYKELVA DATA SEQUENCE KTSNLENVKF AWHKETSSEY QSRMLEKKEL QKWDFIHMIQ MLYYVKDIPA DATA SEQUENCE TLKFFHSLLG TNAKMLIIVV SGSSGWDKLW KKYGSRFPQD DLCQYITSDD DATA SEQUENCE LTQMLDNLGL KYECYDLLST MDISDCFIDG NENGDLLWDF LTETCNFNAT DATA SEQUENCE APPDLRAELG KDLQEPEFSA KKEGKVLFNN TLSFIVIEA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.016 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.205 63.200 0.009 0.000 0.593 5 M N 2.108 121.733 119.600 0.042 0.000 2.250 5 M HA 0.648 5.127 4.480 -0.002 0.000 0.344 5 M C 0.634 177.007 176.300 0.121 0.000 1.150 5 M CA -0.310 55.050 55.300 0.100 0.000 1.147 5 M CB 0.999 33.707 32.600 0.180 0.000 1.498 5 M HN 0.960 nan 8.290 nan 0.000 0.461 6 R N 1.440 122.015 120.500 0.125 0.000 2.711 6 R HA 0.591 4.930 4.340 -0.002 0.000 0.284 6 R C -0.266 176.109 176.300 0.125 0.000 0.968 6 R CA -0.838 55.324 56.100 0.104 0.000 0.924 6 R CB 1.457 31.799 30.300 0.070 0.000 1.162 6 R HN 0.787 nan 8.270 nan 0.000 0.465 7 S N 0.814 116.573 115.700 0.098 0.000 2.552 7 S HA 0.052 4.520 4.470 -0.002 0.000 0.289 7 S C 1.507 176.144 174.600 0.062 0.000 1.304 7 S CA -0.138 58.116 58.200 0.089 0.000 1.063 7 S CB 0.277 63.509 63.200 0.053 0.000 0.848 7 S HN 0.723 nan 8.310 nan 0.000 0.499 8 L N 6.589 127.861 121.223 0.081 0.000 2.081 8 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 8 L C 2.614 179.513 176.870 0.049 0.000 1.080 8 L CA 2.912 57.817 54.840 0.109 0.000 0.754 8 L CB -1.265 40.879 42.059 0.143 0.000 0.893 8 L HN 0.869 nan 8.230 nan 0.000 0.433 9 F N -0.695 119.165 119.950 -0.150 0.000 2.161 9 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 9 F C 2.707 178.316 175.800 -0.319 0.000 1.089 9 F CA 1.799 59.438 58.000 -0.603 0.000 1.282 9 F CB -1.889 36.692 39.000 -0.699 0.000 1.010 9 F HN 0.471 nan 8.300 nan 0.000 0.485 10 S N -1.354 114.262 115.700 -0.140 0.000 2.461 10 S HA -0.166 4.303 4.470 -0.002 0.000 0.246 10 S C 0.455 175.046 174.600 -0.016 0.000 1.007 10 S CA 1.226 59.388 58.200 -0.064 0.000 0.976 10 S CB -0.706 62.486 63.200 -0.015 0.000 0.763 10 S HN 0.687 nan 8.310 nan 0.000 0.508 11 D N 0.215 120.622 120.400 0.011 0.000 2.446 11 D HA 0.142 4.781 4.640 -0.002 0.000 0.251 11 D C 0.543 176.923 176.300 0.135 0.000 1.137 11 D CA -0.493 53.553 54.000 0.078 0.000 0.890 11 D CB 0.572 41.428 40.800 0.093 0.000 1.071 11 D HN 0.226 nan 8.370 nan 0.000 0.528 12 H N 3.137 122.238 119.070 0.050 0.000 2.457 12 H HA -0.101 4.454 4.556 -0.002 0.000 0.297 12 H C 1.438 176.854 175.328 0.148 0.000 1.092 12 H CA 1.983 58.097 56.048 0.109 0.000 1.309 12 H CB 0.362 30.159 29.762 0.058 0.000 1.382 12 H HN 0.569 nan 8.280 nan 0.000 0.535 13 G N -0.005 108.962 108.800 0.278 0.000 2.414 13 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.215 13 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.215 13 G C 2.074 177.063 174.900 0.150 0.000 1.188 13 G CA 1.755 46.983 45.100 0.213 0.000 0.783 13 G HN 0.596 nan 8.290 nan 0.000 0.537 14 K N -0.162 120.326 120.400 0.147 0.000 2.167 14 K HA 0.062 4.381 4.320 -0.002 0.000 0.203 14 K C 2.186 178.884 176.600 0.162 0.000 1.052 14 K CA 1.194 57.567 56.287 0.144 0.000 0.956 14 K CB -1.012 31.575 32.500 0.146 0.000 0.735 14 K HN 0.406 nan 8.250 nan 0.000 0.451 15 Y N 1.181 121.487 120.300 0.011 0.000 2.151 15 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 15 Y C 2.167 178.063 175.900 -0.007 0.000 1.166 15 Y CA 1.840 59.915 58.100 -0.040 0.000 1.163 15 Y CB -0.298 38.066 38.460 -0.161 0.000 0.974 15 Y HN 0.004 nan 8.280 nan 0.000 0.511 16 V N -0.150 119.716 119.914 -0.079 0.000 2.273 16 V HA -0.185 3.934 4.120 -0.002 0.000 0.242 16 V C 2.292 178.415 176.094 0.049 0.000 1.035 16 V CA 1.940 64.196 62.300 -0.074 0.000 1.013 16 V CB -0.707 31.084 31.823 -0.054 0.000 0.652 16 V HN 0.251 nan 8.190 nan 0.000 0.452 17 E N 1.420 121.658 120.200 0.063 0.000 2.070 17 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 17 E C 2.338 178.977 176.600 0.064 0.000 1.004 17 E CA 2.136 58.573 56.400 0.062 0.000 0.805 17 E CB -0.487 29.255 29.700 0.070 0.000 0.744 17 E HN 0.706 nan 8.360 nan 0.000 0.451 18 S N -0.457 115.309 115.700 0.110 0.000 2.399 18 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 18 S C 2.036 176.706 174.600 0.117 0.000 1.022 18 S CA 1.026 59.311 58.200 0.141 0.000 0.983 18 S CB -0.758 62.593 63.200 0.252 0.000 0.803 18 S HN 0.388 nan 8.310 nan 0.000 0.480 19 F N 3.851 123.793 119.950 -0.013 0.000 2.186 19 F HA 0.055 4.581 4.527 -0.002 0.000 0.299 19 F C 2.833 178.587 175.800 -0.076 0.000 1.090 19 F CA 1.145 59.103 58.000 -0.069 0.000 1.307 19 F CB -1.123 37.823 39.000 -0.091 0.000 1.019 19 F HN 0.306 nan 8.300 nan 0.000 0.489 20 R N 0.937 121.310 120.500 -0.212 0.000 2.075 20 R HA -0.036 4.303 4.340 -0.002 0.000 0.232 20 R C 2.027 178.200 176.300 -0.212 0.000 1.126 20 R CA 1.647 57.565 56.100 -0.304 0.000 0.963 20 R CB -1.358 28.864 30.300 -0.130 0.000 0.858 20 R HN 0.272 nan 8.270 nan 0.000 0.435 21 R N -0.498 119.945 120.500 -0.095 0.000 2.189 21 R HA 0.054 4.393 4.340 -0.002 0.000 0.218 21 R C 1.930 178.227 176.300 -0.005 0.000 1.074 21 R CA 0.977 57.077 56.100 -0.001 0.000 0.991 21 R CB -1.039 29.228 30.300 -0.055 0.000 0.883 21 R HN 0.583 nan 8.270 nan 0.000 0.457 22 F N 1.430 121.155 119.950 -0.376 0.000 2.098 22 F HA -0.035 4.491 4.527 -0.002 0.000 0.294 22 F C 1.904 177.492 175.800 -0.353 0.000 1.107 22 F CA 1.087 58.779 58.000 -0.512 0.000 1.234 22 F CB -0.408 37.880 39.000 -1.187 0.000 1.002 22 F HN -0.162 nan 8.300 nan 0.000 0.472 23 L N 0.567 121.401 121.223 -0.649 0.000 2.012 23 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 23 L C 1.930 178.496 176.870 -0.507 0.000 1.073 23 L CA 1.560 55.960 54.840 -0.733 0.000 0.748 23 L CB -1.014 40.592 42.059 -0.755 0.000 0.891 23 L HN 0.178 nan 8.230 nan 0.000 0.431 24 N N -0.716 117.771 118.700 -0.354 0.000 2.609 24 N HA -0.120 4.619 4.740 -0.002 0.000 0.190 24 N C 0.505 175.700 175.510 -0.525 0.000 1.157 24 N CA 0.906 53.750 53.050 -0.344 0.000 0.918 24 N CB -0.198 38.135 38.487 -0.255 0.000 0.978 24 N HN 0.512 nan 8.380 nan 0.000 0.448 25 H N -1.636 117.264 119.070 -0.283 0.000 2.665 25 H HA 0.302 4.857 4.556 -0.002 0.000 0.248 25 H C -0.176 175.006 175.328 -0.243 0.000 1.175 25 H CA -0.496 55.427 56.048 -0.208 0.000 0.952 25 H CB 0.462 30.139 29.762 -0.142 0.000 1.883 25 H HN 0.080 nan 8.280 nan 0.000 0.623 26 S N -1.331 114.191 115.700 -0.297 0.000 2.625 26 S HA 0.235 4.704 4.470 -0.002 0.000 0.271 26 S C 0.591 175.036 174.600 -0.259 0.000 1.161 26 S CA -0.298 57.725 58.200 -0.295 0.000 0.820 26 S CB 1.497 64.344 63.200 -0.588 0.000 1.137 26 S HN 0.121 nan 8.310 nan 0.000 0.470 27 T N -2.127 112.342 114.554 -0.141 0.000 3.273 27 T HA 0.269 4.618 4.350 -0.002 0.000 0.254 27 T C 0.998 175.678 174.700 -0.034 0.000 1.002 27 T CA 0.427 62.485 62.100 -0.071 0.000 0.913 27 T CB -0.137 68.727 68.868 -0.006 0.000 1.056 27 T HN 0.692 nan 8.240 nan 0.000 0.576 28 E N 2.309 122.425 120.200 -0.140 0.000 2.035 28 E HA -0.288 4.061 4.350 -0.002 0.000 0.204 28 E C 1.748 178.435 176.600 0.145 0.000 1.025 28 E CA 2.122 58.508 56.400 -0.023 0.000 0.835 28 E CB -0.527 29.045 29.700 -0.214 0.000 0.764 28 E HN 0.852 nan 8.360 nan 0.000 0.457 29 H N -0.955 118.109 119.070 -0.011 0.000 2.423 29 H HA -0.050 4.505 4.556 -0.002 0.000 0.297 29 H C 2.218 177.572 175.328 0.042 0.000 1.075 29 H CA 0.846 56.910 56.048 0.028 0.000 1.342 29 H CB 0.121 29.875 29.762 -0.014 0.000 1.395 29 H HN 0.344 nan 8.280 nan 0.000 0.530 30 Q N 0.592 120.475 119.800 0.138 0.000 2.119 30 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 30 Q C 2.551 178.619 176.000 0.114 0.000 0.972 30 Q CA 1.429 57.284 55.803 0.087 0.000 0.847 30 Q CB -0.241 28.520 28.738 0.038 0.000 0.903 30 Q HN 0.459 nan 8.270 nan 0.000 0.433 31 C N 0.274 119.664 119.300 0.150 0.000 2.432 31 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 31 C C 2.618 177.782 174.990 0.289 0.000 1.249 31 C CA 1.065 60.207 59.018 0.207 0.000 1.725 31 C CB -0.890 26.997 27.740 0.246 0.000 2.028 31 C HN 0.680 nan 8.230 nan 0.000 0.477 32 M N 0.024 119.824 119.600 0.334 0.000 2.086 32 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 32 M C 2.359 178.811 176.300 0.253 0.000 1.067 32 M CA 2.143 57.679 55.300 0.393 0.000 1.116 32 M CB -0.581 32.196 32.600 0.294 0.000 1.348 32 M HN 0.409 nan 8.290 nan 0.000 0.407 33 Q N 0.792 120.681 119.800 0.148 0.000 2.124 33 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 33 Q C 1.667 177.697 176.000 0.050 0.000 0.977 33 Q CA 1.872 57.720 55.803 0.076 0.000 0.850 33 Q CB -0.289 28.474 28.738 0.041 0.000 0.901 33 Q HN 0.554 nan 8.270 nan 0.000 0.429 34 E N -1.323 118.913 120.200 0.060 0.000 2.085 34 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 34 E C 1.677 178.251 176.600 -0.043 0.000 0.994 34 E CA 1.181 57.587 56.400 0.010 0.000 0.801 34 E CB -0.301 29.419 29.700 0.032 0.000 0.743 34 E HN 0.462 nan 8.360 nan 0.000 0.453 35 F N 0.696 120.526 119.950 -0.200 0.000 2.146 35 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 35 F C 2.100 177.755 175.800 -0.242 0.000 1.096 35 F CA 1.214 58.981 58.000 -0.388 0.000 1.275 35 F CB -0.058 38.436 39.000 -0.843 0.000 1.008 35 F HN 0.051 nan 8.300 nan 0.000 0.480 36 M N 0.101 119.684 119.600 -0.028 0.000 2.213 36 M HA -0.179 4.300 4.480 -0.002 0.000 0.263 36 M C 1.602 177.795 176.300 -0.178 0.000 1.062 36 M CA 1.321 56.574 55.300 -0.079 0.000 1.105 36 M CB -1.331 31.292 32.600 0.039 0.000 1.385 36 M HN 0.142 nan 8.290 nan 0.000 0.417 37 D N 0.228 120.537 120.400 -0.152 0.000 2.162 37 D HA -0.049 4.590 4.640 -0.002 0.000 0.203 37 D C 1.932 178.113 176.300 -0.198 0.000 0.967 37 D CA 1.062 54.976 54.000 -0.143 0.000 0.840 37 D CB 0.106 40.850 40.800 -0.092 0.000 0.972 37 D HN 0.358 nan 8.370 nan 0.000 0.482 38 K N -0.226 120.013 120.400 -0.268 0.000 2.276 38 K HA 0.112 4.431 4.320 -0.002 0.000 0.198 38 K C 1.723 178.078 176.600 -0.409 0.000 1.052 38 K CA 0.436 56.552 56.287 -0.285 0.000 0.984 38 K CB 0.701 33.061 32.500 -0.234 0.000 0.836 38 K HN -0.138 nan 8.250 nan 0.000 0.490 39 K N 0.088 120.077 120.400 -0.686 0.000 2.367 39 K HA 0.121 4.440 4.320 -0.002 0.000 0.198 39 K C 1.859 178.036 176.600 -0.706 0.000 1.132 39 K CA 0.123 55.898 56.287 -0.853 0.000 0.941 39 K CB -0.225 31.372 32.500 -1.505 0.000 1.052 39 K HN -0.036 nan 8.250 nan 0.000 0.507 40 L N 2.855 123.658 121.223 -0.701 0.000 2.013 40 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 40 L C -1.091 175.631 176.870 -0.247 0.000 1.073 40 L CA 2.007 56.630 54.840 -0.362 0.000 0.753 40 L CB -1.256 40.674 42.059 -0.216 0.000 0.890 40 L HN 0.023 nan 8.230 nan 0.000 0.432 41 P HA -0.168 nan 4.420 nan 0.000 0.216 41 P C 1.568 178.780 177.300 -0.147 0.000 1.157 41 P CA 2.019 65.016 63.100 -0.171 0.000 0.880 41 P CB -0.398 31.205 31.700 -0.161 0.000 0.791 42 G N -0.888 107.818 108.800 -0.157 0.000 2.408 42 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 42 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 42 G C 1.512 176.372 174.900 -0.066 0.000 1.150 42 G CA 0.425 45.461 45.100 -0.106 0.000 0.776 42 G HN 0.238 nan 8.290 nan 0.000 0.542 43 I N 1.302 121.825 120.570 -0.079 0.000 2.315 43 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 43 I C 2.359 178.472 176.117 -0.006 0.000 1.117 43 I CA 1.048 62.350 61.300 0.003 0.000 1.404 43 I CB -0.060 37.971 38.000 0.053 0.000 1.071 43 I HN 0.313 nan 8.210 nan 0.000 0.419 44 I N -2.414 118.097 120.570 -0.097 0.000 3.928 44 I HA 0.311 4.480 4.170 -0.002 0.000 0.335 44 I C 1.984 178.112 176.117 0.019 0.000 1.325 44 I CA 0.243 61.478 61.300 -0.109 0.000 1.107 44 I CB -0.595 37.228 38.000 -0.295 0.000 1.014 44 I HN 0.003 nan 8.210 nan 0.000 0.400 45 G N 1.758 110.554 108.800 -0.006 0.000 2.516 45 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.221 45 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.221 45 G C 1.631 176.581 174.900 0.083 0.000 1.107 45 G CA 0.423 45.516 45.100 -0.011 0.000 0.747 45 G HN 0.507 nan 8.290 nan 0.000 0.567 46 R N -0.686 119.906 120.500 0.153 0.000 2.549 46 R HA 0.234 4.573 4.340 -0.002 0.000 0.361 46 R C 2.022 178.426 176.300 0.173 0.000 0.969 46 R CA 0.001 56.224 56.100 0.205 0.000 1.158 46 R CB 0.178 30.545 30.300 0.111 0.000 1.456 46 R HN 0.540 nan 8.270 nan 0.000 0.540 47 I N -2.980 117.672 120.570 0.137 0.000 2.756 47 I HA 0.084 4.253 4.170 -0.002 0.000 0.262 47 I C 1.338 177.361 176.117 -0.158 0.000 1.225 47 I CA 1.547 62.865 61.300 0.030 0.000 1.472 47 I CB 0.008 38.043 38.000 0.058 0.000 1.094 47 I HN -0.011 nan 8.210 nan 0.000 0.454 48 G N 0.338 108.849 108.800 -0.480 0.000 3.020 48 G HA2 0.053 4.012 3.960 -0.002 0.000 0.217 48 G HA3 0.053 4.012 3.960 -0.002 0.000 0.217 48 G C -0.066 174.510 174.900 -0.540 0.000 1.144 48 G CA -0.240 44.246 45.100 -1.024 0.000 0.760 48 G HN 0.273 nan 8.290 nan 0.000 0.548 49 D N 1.555 121.904 120.400 -0.086 0.000 2.533 49 D HA 0.233 4.872 4.640 -0.002 0.000 0.236 49 D C 1.614 177.910 176.300 -0.007 0.000 1.137 49 D CA 1.670 55.717 54.000 0.077 0.000 0.867 49 D CB 0.573 41.442 40.800 0.114 0.000 1.170 49 D HN 0.366 nan 8.370 nan 0.000 0.474 50 T N -1.246 113.314 114.554 0.010 0.000 6.885 50 T HA -0.294 4.055 4.350 -0.002 0.000 0.286 50 T C 0.097 174.773 174.700 -0.040 0.000 2.119 50 T CA 1.207 63.301 62.100 -0.009 0.000 3.358 50 T CB -1.929 66.934 68.868 -0.008 0.000 1.764 50 T HN 0.542 nan 8.240 nan 0.000 1.202 51 K N 1.202 121.556 120.400 -0.078 0.000 2.182 51 K HA 0.641 4.960 4.320 -0.002 0.000 0.262 51 K C 1.134 177.678 176.600 -0.092 0.000 0.957 51 K CA -0.140 56.087 56.287 -0.101 0.000 0.842 51 K CB 1.654 34.065 32.500 -0.148 0.000 1.099 51 K HN 0.276 nan 8.250 nan 0.000 0.438 52 S N 0.774 116.430 115.700 -0.072 0.000 2.575 52 S HA 0.020 4.489 4.470 -0.002 0.000 0.215 52 S C 0.260 174.821 174.600 -0.066 0.000 0.966 52 S CA -0.144 58.024 58.200 -0.054 0.000 0.911 52 S CB -0.047 63.130 63.200 -0.039 0.000 0.780 52 S HN 0.689 nan 8.310 nan 0.000 0.514 53 E N 0.177 120.321 120.200 -0.093 0.000 2.366 53 E HA 0.568 4.917 4.350 -0.002 0.000 0.278 53 E C -1.857 174.668 176.600 -0.125 0.000 0.923 53 E CA -0.837 55.505 56.400 -0.097 0.000 0.761 53 E CB 1.617 31.262 29.700 -0.092 0.000 1.231 53 E HN 0.301 nan 8.360 nan 0.000 0.443 54 I N 3.476 123.979 120.570 -0.112 0.000 2.418 54 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 54 I C -0.670 175.424 176.117 -0.039 0.000 1.008 54 I CA -0.793 60.444 61.300 -0.104 0.000 1.104 54 I CB 1.791 39.711 38.000 -0.133 0.000 1.264 54 I HN 0.292 nan 8.210 nan 0.000 0.438 55 K N 7.433 127.830 120.400 -0.005 0.000 2.263 55 K HA 0.621 4.940 4.320 -0.002 0.000 0.272 55 K C -0.886 175.942 176.600 0.380 0.000 1.033 55 K CA -0.345 56.002 56.287 0.099 0.000 0.884 55 K CB 1.691 34.069 32.500 -0.204 0.000 1.107 55 K HN 0.481 nan 8.250 nan 0.000 0.460 56 I N 4.223 125.021 120.570 0.380 0.000 2.362 56 I HA 0.207 4.376 4.170 -0.002 0.000 0.289 56 I C -0.926 175.232 176.117 0.069 0.000 0.994 56 I CA -1.148 60.328 61.300 0.293 0.000 1.158 56 I CB 1.334 39.474 38.000 0.232 0.000 1.315 56 I HN 0.326 nan 8.210 nan 0.000 0.451 57 L N 6.415 127.480 121.223 -0.263 0.000 2.280 57 L HA 0.397 4.736 4.340 -0.002 0.000 0.287 57 L C 0.015 176.419 176.870 -0.777 0.000 1.023 57 L CA 0.234 54.589 54.840 -0.809 0.000 0.819 57 L CB 1.462 42.701 42.059 -1.366 0.000 1.212 57 L HN 0.535 nan 8.230 nan 0.000 0.420 58 S N 6.608 121.904 115.700 -0.673 0.000 2.434 58 S HA 0.505 4.974 4.470 -0.002 0.000 0.318 58 S C -0.315 173.998 174.600 -0.480 0.000 1.062 58 S CA -0.779 56.992 58.200 -0.715 0.000 1.116 58 S CB -0.104 62.951 63.200 -0.242 0.000 0.977 58 S HN 0.459 nan 8.310 nan 0.000 0.480 59 I N 4.723 124.983 120.570 -0.518 0.000 2.291 59 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 59 I C 1.377 177.383 176.117 -0.184 0.000 1.064 59 I CA 0.242 61.291 61.300 -0.418 0.000 1.269 59 I CB -0.152 37.473 38.000 -0.625 0.000 1.418 59 I HN 0.983 nan 8.210 nan 0.000 0.485 60 G N 4.786 113.539 108.800 -0.079 0.000 2.171 60 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.238 60 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.238 60 G C 1.056 176.031 174.900 0.126 0.000 1.039 60 G CA 0.163 45.283 45.100 0.032 0.000 0.759 60 G HN 0.858 nan 8.290 nan 0.000 0.501 61 G N -0.131 108.774 108.800 0.174 0.000 2.547 61 G HA2 0.264 4.223 3.960 -0.002 0.000 0.221 61 G HA3 0.264 4.223 3.960 -0.002 0.000 0.221 61 G C 2.215 177.318 174.900 0.339 0.000 1.140 61 G CA 2.020 47.326 45.100 0.344 0.000 0.760 61 G HN 2.356 nan 8.290 nan 0.000 0.583 62 G N -0.362 108.640 108.800 0.336 0.000 2.536 62 G HA2 0.058 4.017 3.960 -0.002 0.000 0.277 62 G HA3 0.058 4.017 3.960 -0.002 0.000 0.277 62 G C 1.292 176.385 174.900 0.322 0.000 1.155 62 G CA 1.805 47.080 45.100 0.291 0.000 0.960 62 G HN 1.458 nan 8.290 nan 0.000 0.544 63 A N 0.388 123.317 122.820 0.182 0.000 2.308 63 A HA 0.588 4.907 4.320 -0.002 0.000 0.217 63 A C 2.558 179.981 177.584 -0.268 0.000 1.216 63 A CA 1.799 53.877 52.037 0.067 0.000 0.864 63 A CB -0.512 18.545 19.000 0.094 0.000 0.902 63 A HN 2.918 nan 8.150 nan 0.000 0.499 64 G N -0.363 108.104 108.800 -0.555 0.000 2.159 64 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.256 64 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.256 64 G C 0.595 175.251 174.900 -0.406 0.000 0.977 64 G CA 0.890 45.377 45.100 -1.022 0.000 0.652 64 G HN 0.519 nan 8.290 nan 0.000 0.531 65 E N 0.103 120.157 120.200 -0.243 0.000 2.028 65 E HA 0.019 4.367 4.350 -0.002 0.000 0.191 65 E C 2.567 179.067 176.600 -0.166 0.000 0.988 65 E CA 1.400 57.692 56.400 -0.180 0.000 0.799 65 E CB -0.104 29.488 29.700 -0.180 0.000 0.755 65 E HN 0.486 nan 8.360 nan 0.000 0.447 66 I N 1.513 121.956 120.570 -0.211 0.000 2.252 66 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 66 I C 1.479 177.559 176.117 -0.061 0.000 1.102 66 I CA 1.307 62.519 61.300 -0.146 0.000 1.385 66 I CB -1.157 36.747 38.000 -0.160 0.000 1.064 66 I HN 0.055 nan 8.210 nan 0.000 0.414 67 D N 1.122 121.509 120.400 -0.021 0.000 2.106 67 D HA -0.193 4.446 4.640 -0.002 0.000 0.191 67 D C 2.407 178.803 176.300 0.159 0.000 0.997 67 D CA 1.203 55.286 54.000 0.139 0.000 0.834 67 D CB -0.323 40.633 40.800 0.260 0.000 0.956 67 D HN 0.245 nan 8.370 nan 0.000 0.448 68 L N 0.311 121.596 121.223 0.103 0.000 2.201 68 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 68 L C 2.359 179.279 176.870 0.083 0.000 1.105 68 L CA 0.804 55.725 54.840 0.136 0.000 0.775 68 L CB -0.279 41.834 42.059 0.091 0.000 0.913 68 L HN 0.094 nan 8.230 nan 0.000 0.440 69 Q N -0.139 119.683 119.800 0.036 0.000 2.123 69 Q HA -0.090 4.249 4.340 -0.002 0.000 0.199 69 Q C 2.307 178.325 176.000 0.031 0.000 0.966 69 Q CA 1.307 57.122 55.803 0.020 0.000 0.845 69 Q CB 0.009 28.745 28.738 -0.003 0.000 0.907 69 Q HN 0.565 nan 8.270 nan 0.000 0.439 70 I N 0.568 121.169 120.570 0.052 0.000 2.202 70 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 70 I C 2.297 178.454 176.117 0.067 0.000 1.091 70 I CA 0.864 62.204 61.300 0.067 0.000 1.368 70 I CB -0.327 37.757 38.000 0.140 0.000 1.058 70 I HN 0.124 nan 8.210 nan 0.000 0.410 71 L N 0.022 121.310 121.223 0.109 0.000 2.043 71 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 71 L C 2.779 179.685 176.870 0.060 0.000 1.075 71 L CA 1.647 56.543 54.840 0.093 0.000 0.752 71 L CB -0.668 41.468 42.059 0.129 0.000 0.891 71 L HN 0.305 nan 8.230 nan 0.000 0.432 72 S N -0.236 115.497 115.700 0.055 0.000 2.370 72 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 72 S C 2.095 176.698 174.600 0.007 0.000 1.033 72 S CA 1.310 59.530 58.200 0.033 0.000 1.011 72 S CB -0.017 63.198 63.200 0.025 0.000 0.852 72 S HN 0.267 nan 8.310 nan 0.000 0.457 73 K N 0.847 121.240 120.400 -0.011 0.000 2.148 73 K HA 0.096 4.415 4.320 -0.002 0.000 0.204 73 K C 2.177 178.758 176.600 -0.031 0.000 1.050 73 K CA 0.940 57.202 56.287 -0.043 0.000 0.942 73 K CB -1.094 31.361 32.500 -0.076 0.000 0.724 73 K HN 0.387 nan 8.250 nan 0.000 0.446 74 V N 1.731 121.643 119.914 -0.003 0.000 2.358 74 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 74 V C 2.394 178.547 176.094 0.099 0.000 1.047 74 V CA 1.550 63.884 62.300 0.056 0.000 1.035 74 V CB -0.451 31.400 31.823 0.047 0.000 0.658 74 V HN 0.346 nan 8.190 nan 0.000 0.452 75 Q N -0.318 119.517 119.800 0.058 0.000 2.167 75 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 75 Q C 2.373 178.390 176.000 0.027 0.000 0.970 75 Q CA 1.565 57.402 55.803 0.056 0.000 0.855 75 Q CB -0.311 28.452 28.738 0.043 0.000 0.911 75 Q HN 0.681 nan 8.270 nan 0.000 0.438 76 A N 0.519 123.336 122.820 -0.005 0.000 1.968 76 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 76 A C 1.965 179.496 177.584 -0.089 0.000 1.169 76 A CA 1.444 53.457 52.037 -0.039 0.000 0.638 76 A CB -0.282 18.689 19.000 -0.048 0.000 0.812 76 A HN 0.230 nan 8.150 nan 0.000 0.446 77 Q N -1.461 118.267 119.800 -0.119 0.000 2.187 77 Q HA -0.032 4.307 4.340 -0.002 0.000 0.199 77 Q C -0.476 175.204 176.000 -0.533 0.000 0.957 77 Q CA 1.239 56.852 55.803 -0.318 0.000 0.857 77 Q CB -0.157 28.383 28.738 -0.330 0.000 0.929 77 Q HN 0.652 nan 8.270 nan 0.000 0.453 78 Y N 1.300 121.581 120.300 -0.032 0.000 2.562 78 Y HA 0.380 4.930 4.550 -0.001 0.000 0.363 78 Y C -2.213 173.675 175.900 -0.019 0.000 0.991 78 Y CA -3.004 55.081 58.100 -0.024 0.000 1.121 78 Y CB 0.812 39.257 38.460 -0.024 0.000 1.159 78 Y HN 0.108 nan 8.280 nan 0.000 0.651 79 P HA 0.056 nan 4.420 nan 0.000 0.265 79 P C 1.034 178.367 177.300 0.054 0.000 1.193 79 P CA 1.515 64.640 63.100 0.043 0.000 0.765 79 P CB 1.390 33.095 31.700 0.009 0.000 0.823 80 G N 1.228 110.055 108.800 0.044 0.000 2.234 80 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 80 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 80 G C 0.203 175.123 174.900 0.034 0.000 0.987 80 G CA 0.218 45.339 45.100 0.035 0.000 0.625 80 G HN 0.540 nan 8.290 nan 0.000 0.532 84 N N 4.104 122.754 118.700 -0.083 0.000 2.469 84 N HA 0.301 5.040 4.740 -0.002 0.000 0.253 84 N C -1.051 174.438 175.510 -0.036 0.000 0.970 84 N CA -0.310 52.694 53.050 -0.076 0.000 0.940 84 N CB 0.977 39.447 38.487 -0.028 0.000 1.128 84 N HN 0.598 nan 8.380 nan 0.000 0.503 85 N N 2.192 120.764 118.700 -0.213 0.000 2.609 85 N HA 0.140 4.879 4.740 -0.002 0.000 0.234 85 N C -1.195 174.179 175.510 -0.227 0.000 1.001 85 N CA -0.449 52.472 53.050 -0.214 0.000 0.926 85 N CB 0.554 38.770 38.487 -0.452 0.000 1.130 85 N HN 0.364 nan 8.380 nan 0.000 0.510 86 E N 1.828 121.963 120.200 -0.107 0.000 2.249 86 E HA 0.255 4.604 4.350 -0.002 0.000 0.280 86 E C -0.591 175.815 176.600 -0.324 0.000 1.016 86 E CA -0.622 55.667 56.400 -0.184 0.000 0.830 86 E CB 2.155 31.880 29.700 0.041 0.000 1.081 86 E HN 0.193 nan 8.360 nan 0.000 0.395 87 V N 2.821 122.497 119.914 -0.397 0.000 2.448 87 V HA 0.228 4.347 4.120 -0.002 0.000 0.295 87 V C -0.070 175.928 176.094 -0.161 0.000 1.025 87 V CA -0.903 61.217 62.300 -0.301 0.000 0.859 87 V CB 1.827 33.418 31.823 -0.386 0.000 0.988 87 V HN 0.380 nan 8.190 nan 0.000 0.431 88 V N 4.053 123.868 119.914 -0.165 0.000 2.311 88 V HA 0.581 4.700 4.120 -0.002 0.000 0.275 88 V C -0.317 175.773 176.094 -0.007 0.000 1.022 88 V CA -0.278 61.967 62.300 -0.092 0.000 0.830 88 V CB 1.192 32.825 31.823 -0.317 0.000 1.012 88 V HN 0.974 nan 8.190 nan 0.000 0.452 89 E N 8.190 128.443 120.200 0.088 0.000 2.274 89 E HA 0.469 4.818 4.350 -0.002 0.000 0.269 89 E C -2.310 174.361 176.600 0.118 0.000 0.891 89 E CA -1.814 54.655 56.400 0.115 0.000 0.784 89 E CB 2.712 32.521 29.700 0.182 0.000 1.225 89 E HN 0.268 nan 8.360 nan 0.000 0.412 90 P HA -0.003 nan 4.420 nan 0.000 0.231 90 P C 0.143 177.500 177.300 0.095 0.000 1.168 90 P CA 0.126 63.278 63.100 0.088 0.000 0.779 90 P CB 0.495 32.233 31.700 0.063 0.000 0.844 91 S N -0.240 115.525 115.700 0.108 0.000 2.439 91 S HA 0.473 4.942 4.470 -0.002 0.000 0.282 91 S C 1.414 176.082 174.600 0.113 0.000 1.170 91 S CA -0.254 58.022 58.200 0.127 0.000 1.054 91 S CB 0.344 63.626 63.200 0.136 0.000 0.956 91 S HN 0.086 nan 8.310 nan 0.000 0.490 92 A N 4.778 127.656 122.820 0.096 0.000 2.015 92 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 92 A C 1.776 179.390 177.584 0.050 0.000 1.163 92 A CA 1.452 53.523 52.037 0.056 0.000 0.646 92 A CB -0.507 18.516 19.000 0.038 0.000 0.806 92 A HN 0.826 nan 8.150 nan 0.000 0.448 93 E N -0.146 120.110 120.200 0.094 0.000 2.072 93 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 93 E C 2.198 178.851 176.600 0.088 0.000 0.982 93 E CA 1.123 57.578 56.400 0.092 0.000 0.803 93 E CB -0.216 29.572 29.700 0.147 0.000 0.755 93 E HN 0.514 nan 8.360 nan 0.000 0.453 94 Q N 0.181 120.053 119.800 0.119 0.000 2.084 94 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 94 Q C 2.366 178.455 176.000 0.148 0.000 0.978 94 Q CA 1.058 56.952 55.803 0.151 0.000 0.844 94 Q CB -0.176 28.669 28.738 0.179 0.000 0.898 94 Q HN 0.396 nan 8.270 nan 0.000 0.426 95 I N 0.512 121.134 120.570 0.086 0.000 2.226 95 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 95 I C 2.370 178.371 176.117 -0.193 0.000 1.100 95 I CA 0.988 62.255 61.300 -0.056 0.000 1.374 95 I CB -0.430 37.501 38.000 -0.114 0.000 1.057 95 I HN 0.062 nan 8.210 nan 0.000 0.413 96 A N 1.135 123.887 122.820 -0.114 0.000 1.908 96 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 96 A C 2.612 180.146 177.584 -0.083 0.000 1.181 96 A CA 2.592 54.554 52.037 -0.126 0.000 0.627 96 A CB -0.882 18.081 19.000 -0.062 0.000 0.818 96 A HN 0.398 nan 8.150 nan 0.000 0.445 97 K N -1.440 118.956 120.400 -0.006 0.000 2.057 97 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 97 K C 2.011 178.640 176.600 0.048 0.000 1.050 97 K CA 1.544 57.843 56.287 0.020 0.000 0.935 97 K CB -1.196 31.334 32.500 0.050 0.000 0.715 97 K HN 0.570 nan 8.250 nan 0.000 0.439 98 Y N 1.827 122.093 120.300 -0.056 0.000 2.053 98 Y HA -0.208 4.341 4.550 -0.002 0.000 0.277 98 Y C 2.317 178.146 175.900 -0.118 0.000 1.159 98 Y CA 2.251 60.352 58.100 0.003 0.000 1.125 98 Y CB -0.264 38.295 38.460 0.166 0.000 0.969 98 Y HN 0.302 nan 8.280 nan 0.000 0.492 99 K N -0.345 119.957 120.400 -0.164 0.000 2.103 99 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 99 K C 2.150 178.668 176.600 -0.137 0.000 1.048 99 K CA 1.399 57.455 56.287 -0.386 0.000 0.930 99 K CB -0.194 31.904 32.500 -0.669 0.000 0.716 99 K HN 0.299 nan 8.250 nan 0.000 0.444 100 E N 1.254 121.401 120.200 -0.089 0.000 2.051 100 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 100 E C 2.029 178.616 176.600 -0.023 0.000 0.991 100 E CA 1.048 57.418 56.400 -0.050 0.000 0.799 100 E CB -0.103 29.575 29.700 -0.037 0.000 0.748 100 E HN 0.143 nan 8.360 nan 0.000 0.449 101 L N 0.572 121.790 121.223 -0.007 0.000 2.017 101 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 101 L C 2.492 179.360 176.870 -0.002 0.000 1.073 101 L CA 1.397 56.231 54.840 -0.011 0.000 0.745 101 L CB -0.715 41.321 42.059 -0.038 0.000 0.894 101 L HN -0.051 nan 8.230 nan 0.000 0.432 102 V N 0.293 120.211 119.914 0.006 0.000 2.287 102 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 102 V C 2.831 178.927 176.094 0.003 0.000 1.053 102 V CA 1.749 64.029 62.300 -0.033 0.000 1.027 102 V CB -1.514 30.215 31.823 -0.158 0.000 0.646 102 V HN 0.631 nan 8.190 nan 0.000 0.447 103 A N 0.841 123.660 122.820 -0.002 0.000 1.986 103 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 103 A C 2.088 179.681 177.584 0.015 0.000 1.171 103 A CA 2.158 54.200 52.037 0.008 0.000 0.640 103 A CB -0.425 18.567 19.000 -0.012 0.000 0.811 103 A HN 0.777 nan 8.150 nan 0.000 0.451 104 K N -1.192 119.213 120.400 0.010 0.000 2.399 104 K HA 0.200 4.519 4.320 -0.002 0.000 0.204 104 K C -0.602 176.010 176.600 0.020 0.000 1.023 104 K CA 0.070 56.365 56.287 0.012 0.000 1.127 104 K CB 0.200 32.702 32.500 0.004 0.000 0.856 104 K HN 0.139 nan 8.250 nan 0.000 0.514 105 T N 0.740 115.312 114.554 0.031 0.000 2.855 105 T HA 0.317 4.666 4.350 -0.002 0.000 0.281 105 T C -0.431 174.305 174.700 0.060 0.000 1.007 105 T CA -0.609 61.517 62.100 0.043 0.000 1.009 105 T CB 1.875 70.774 68.868 0.051 0.000 0.983 105 T HN 0.092 nan 8.240 nan 0.000 0.455 106 S N 1.283 117.017 115.700 0.056 0.000 2.719 106 S HA 0.610 5.079 4.470 -0.002 0.000 0.285 106 S C 1.261 175.905 174.600 0.073 0.000 1.137 106 S CA 0.013 58.249 58.200 0.060 0.000 1.012 106 S CB 0.365 63.591 63.200 0.043 0.000 1.134 106 S HN 1.181 nan 8.310 nan 0.000 0.544 107 N N -0.621 118.120 118.700 0.068 0.000 2.725 107 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 107 N C -0.050 175.520 175.510 0.099 0.000 1.103 107 N CA 1.320 54.411 53.050 0.070 0.000 0.707 107 N CB -2.361 36.159 38.487 0.056 0.000 1.043 107 N HN 0.544 nan 8.380 nan 0.000 0.553 108 L N -0.429 120.872 121.223 0.129 0.000 3.218 108 L HA 0.226 4.565 4.340 -0.002 0.000 0.279 108 L C 0.211 177.185 176.870 0.174 0.000 1.287 108 L CA -0.155 54.801 54.840 0.194 0.000 1.024 108 L CB 0.411 42.651 42.059 0.302 0.000 1.409 108 L HN 0.615 nan 8.230 nan 0.000 0.580 109 E N 0.224 120.490 120.200 0.110 0.000 2.114 109 E HA 0.356 4.705 4.350 -0.002 0.000 0.266 109 E C -0.556 176.078 176.600 0.058 0.000 0.896 109 E CA -0.330 56.118 56.400 0.081 0.000 0.750 109 E CB 1.400 31.140 29.700 0.067 0.000 1.121 109 E HN 0.142 nan 8.360 nan 0.000 0.413 110 N N 1.065 119.792 118.700 0.046 0.000 2.801 110 N HA -0.075 4.664 4.740 -0.002 0.000 0.150 110 N C -1.080 174.422 175.510 -0.014 0.000 1.384 110 N CA 0.424 53.485 53.050 0.019 0.000 2.168 110 N CB -0.551 37.948 38.487 0.020 0.000 1.187 110 N HN 0.334 nan 8.380 nan 0.000 0.846 111 V N 2.082 121.986 119.914 -0.016 0.000 2.384 111 V HA 0.401 4.520 4.120 -0.002 0.000 0.287 111 V C 0.261 176.263 176.094 -0.153 0.000 1.020 111 V CA -0.569 61.645 62.300 -0.143 0.000 0.850 111 V CB 2.101 33.801 31.823 -0.206 0.000 0.987 111 V HN -0.043 nan 8.190 nan 0.000 0.436 112 K N 4.323 124.593 120.400 -0.216 0.000 2.213 112 K HA 0.631 4.950 4.320 -0.002 0.000 0.270 112 K C -1.285 175.130 176.600 -0.309 0.000 1.002 112 K CA -0.284 55.931 56.287 -0.120 0.000 0.868 112 K CB 1.458 33.924 32.500 -0.057 0.000 1.093 112 K HN 0.449 nan 8.250 nan 0.000 0.454 113 F N 1.144 120.993 119.950 -0.169 0.000 2.458 113 F HA 0.578 5.104 4.527 -0.001 0.000 0.330 113 F C 0.197 175.668 175.800 -0.550 0.000 1.082 113 F CA -0.736 56.966 58.000 -0.497 0.000 0.995 113 F CB 1.939 40.433 39.000 -0.844 0.000 1.170 113 F HN 0.441 nan 8.300 nan 0.000 0.478 114 A N 2.968 125.455 122.820 -0.556 0.000 2.408 114 A HA 0.587 4.906 4.320 -0.002 0.000 0.295 114 A C -1.842 175.324 177.584 -0.697 0.000 1.040 114 A CA -0.595 51.196 52.037 -0.410 0.000 0.707 114 A CB 0.980 19.854 19.000 -0.210 0.000 1.235 114 A HN 0.751 nan 8.150 nan 0.000 0.418 115 W N 2.631 123.714 121.300 -0.361 0.000 2.529 115 W HA 0.426 5.085 4.660 -0.001 0.000 0.321 115 W C -0.730 175.555 176.519 -0.389 0.000 1.047 115 W CA -0.235 56.890 57.345 -0.365 0.000 1.216 115 W CB 1.443 30.765 29.460 -0.230 0.000 1.357 115 W HN 0.640 nan 8.180 nan 0.000 0.489 116 H N 2.180 121.367 119.070 0.194 0.000 2.638 116 H HA 0.123 4.678 4.556 -0.001 0.000 0.317 116 H C -0.117 175.298 175.328 0.146 0.000 1.006 116 H CA -0.709 55.438 56.048 0.165 0.000 1.222 116 H CB 1.799 31.664 29.762 0.172 0.000 1.419 116 H HN 0.234 nan 8.280 nan 0.000 0.489 117 K N 4.507 125.049 120.400 0.236 0.000 2.127 117 K HA 0.084 4.403 4.320 -0.002 0.000 0.261 117 K C -0.265 176.424 176.600 0.148 0.000 1.129 117 K CA -0.021 56.364 56.287 0.163 0.000 0.993 117 K CB 0.099 32.670 32.500 0.119 0.000 1.410 117 K HN 0.833 nan 8.250 nan 0.000 0.380 118 E N 1.017 121.308 120.200 0.151 0.000 2.439 118 E HA 0.167 4.516 4.350 -0.002 0.000 0.279 118 E C -1.158 175.509 176.600 0.112 0.000 1.077 118 E CA -1.047 55.431 56.400 0.129 0.000 0.849 118 E CB 0.735 30.529 29.700 0.158 0.000 1.408 118 E HN 0.305 nan 8.360 nan 0.000 0.457 119 T N -1.671 112.942 114.554 0.098 0.000 2.902 119 T HA 0.244 4.593 4.350 -0.002 0.000 0.280 119 T C 1.288 176.062 174.700 0.125 0.000 0.992 119 T CA 0.002 62.153 62.100 0.085 0.000 1.015 119 T CB 1.302 70.208 68.868 0.063 0.000 1.044 119 T HN 0.627 nan 8.240 nan 0.000 0.520 120 S N 0.358 116.128 115.700 0.117 0.000 2.419 120 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 120 S C 2.208 176.967 174.600 0.265 0.000 1.016 120 S CA 1.237 59.575 58.200 0.229 0.000 0.974 120 S CB -0.995 62.314 63.200 0.182 0.000 0.786 120 S HN 0.772 nan 8.310 nan 0.000 0.492 121 S N 1.815 117.593 115.700 0.130 0.000 2.368 121 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 121 S C 1.876 176.476 174.600 0.001 0.000 1.029 121 S CA 1.233 59.454 58.200 0.035 0.000 0.988 121 S CB -0.511 62.699 63.200 0.016 0.000 0.838 121 S HN 0.727 nan 8.310 nan 0.000 0.462 122 E N -0.770 119.458 120.200 0.047 0.000 2.150 122 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 122 E C 1.801 178.424 176.600 0.039 0.000 0.985 122 E CA 1.260 57.676 56.400 0.028 0.000 0.814 122 E CB -0.287 29.444 29.700 0.052 0.000 0.752 122 E HN 0.740 nan 8.360 nan 0.000 0.466 123 Y N 1.870 122.164 120.300 -0.010 0.000 2.163 123 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 123 Y C 2.522 178.377 175.900 -0.075 0.000 1.136 123 Y CA 1.973 60.077 58.100 0.007 0.000 1.147 123 Y CB -0.030 38.498 38.460 0.113 0.000 0.987 123 Y HN -0.047 nan 8.280 nan 0.000 0.509 124 Q N -0.543 119.206 119.800 -0.085 0.000 2.096 124 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 124 Q C 2.237 177.890 176.000 -0.579 0.000 0.982 124 Q CA 2.195 57.562 55.803 -0.727 0.000 0.850 124 Q CB -0.178 27.977 28.738 -0.971 0.000 0.901 124 Q HN 0.477 nan 8.270 nan 0.000 0.422 125 S N 0.037 115.541 115.700 -0.328 0.000 2.357 125 S HA -0.109 4.360 4.470 -0.002 0.000 0.221 125 S C 1.783 176.268 174.600 -0.191 0.000 1.031 125 S CA 1.107 59.168 58.200 -0.232 0.000 0.982 125 S CB -0.267 62.843 63.200 -0.150 0.000 0.853 125 S HN 0.383 nan 8.310 nan 0.000 0.458 126 R N 0.706 121.096 120.500 -0.185 0.000 2.105 126 R HA -0.044 4.295 4.340 -0.002 0.000 0.239 126 R C 2.008 178.182 176.300 -0.209 0.000 1.135 126 R CA 1.364 57.360 56.100 -0.174 0.000 0.967 126 R CB -0.182 30.017 30.300 -0.169 0.000 0.861 126 R HN 0.269 nan 8.270 nan 0.000 0.442 127 M N 0.142 119.563 119.600 -0.298 0.000 2.319 127 M HA -0.055 4.424 4.480 -0.002 0.000 0.265 127 M C 1.796 178.045 176.300 -0.085 0.000 1.068 127 M CA 1.086 56.253 55.300 -0.222 0.000 1.118 127 M CB -0.339 32.117 32.600 -0.241 0.000 1.395 127 M HN 0.207 nan 8.290 nan 0.000 0.435 128 L N 0.379 121.537 121.223 -0.107 0.000 2.650 128 L HA -0.061 4.278 4.340 -0.002 0.000 0.235 128 L C 2.467 179.304 176.870 -0.055 0.000 1.149 128 L CA 0.473 55.280 54.840 -0.056 0.000 0.887 128 L CB -0.826 41.169 42.059 -0.108 0.000 1.021 128 L HN 0.391 nan 8.230 nan 0.000 0.441 129 E N 0.363 120.523 120.200 -0.067 0.000 2.307 129 E HA 0.112 4.461 4.350 -0.002 0.000 0.195 129 E C 1.286 177.863 176.600 -0.039 0.000 0.975 129 E CA 0.779 57.148 56.400 -0.053 0.000 0.878 129 E CB -0.108 29.555 29.700 -0.061 0.000 0.845 129 E HN 0.416 nan 8.360 nan 0.000 0.488 130 K N 0.988 121.365 120.400 -0.039 0.000 2.276 130 K HA 0.615 4.934 4.320 -0.002 0.000 0.285 130 K C 1.383 177.973 176.600 -0.016 0.000 1.062 130 K CA 0.298 56.568 56.287 -0.027 0.000 0.918 130 K CB 0.070 32.552 32.500 -0.030 0.000 1.055 130 K HN 0.515 nan 8.250 nan 0.000 0.477 131 K N 1.102 121.493 120.400 -0.015 0.000 2.147 131 K HA 0.053 4.371 4.320 -0.002 0.000 0.205 131 K C 1.399 177.993 176.600 -0.011 0.000 1.049 131 K CA 1.922 58.202 56.287 -0.011 0.000 0.936 131 K CB -0.765 31.728 32.500 -0.012 0.000 0.722 131 K HN 1.131 nan 8.250 nan 0.000 0.446 132 E N 0.882 121.072 120.200 -0.015 0.000 1.932 132 E HA 0.529 4.878 4.350 -0.002 0.000 0.259 132 E C -0.190 176.399 176.600 -0.018 0.000 1.099 132 E CA -0.712 55.675 56.400 -0.020 0.000 0.970 132 E CB -0.413 29.272 29.700 -0.026 0.000 1.143 132 E HN 0.409 nan 8.360 nan 0.000 0.441 133 L N 1.695 122.911 121.223 -0.010 0.000 2.534 133 L HA 0.125 4.464 4.340 -0.002 0.000 0.271 133 L C 0.758 177.617 176.870 -0.018 0.000 1.178 133 L CA 0.546 55.388 54.840 0.003 0.000 0.907 133 L CB 1.040 43.099 42.059 0.001 0.000 1.164 133 L HN 0.717 nan 8.230 nan 0.000 0.482 134 Q N 3.803 123.607 119.800 0.007 0.000 2.417 134 Q HA 0.231 4.570 4.340 -0.002 0.000 0.241 134 Q C -0.787 175.148 176.000 -0.107 0.000 1.008 134 Q CA -0.368 55.387 55.803 -0.080 0.000 0.901 134 Q CB 0.754 29.445 28.738 -0.078 0.000 1.259 134 Q HN 0.432 nan 8.270 nan 0.000 0.489 135 K N 2.095 122.315 120.400 -0.300 0.000 2.208 135 K HA 0.397 4.716 4.320 -0.002 0.000 0.247 135 K C -1.417 174.865 176.600 -0.530 0.000 0.953 135 K CA -0.339 55.811 56.287 -0.228 0.000 0.837 135 K CB 1.213 33.621 32.500 -0.153 0.000 1.131 135 K HN 0.563 nan 8.250 nan 0.000 0.431 136 W N 0.247 121.533 121.300 -0.023 0.000 2.864 136 W HA 0.336 4.995 4.660 -0.001 0.000 0.343 136 W C 0.764 177.288 176.519 0.008 0.000 1.109 136 W CA -0.588 56.755 57.345 -0.004 0.000 1.192 136 W CB 1.156 30.617 29.460 0.002 0.000 1.426 136 W HN 0.528 nan 8.180 nan 0.000 0.529 137 D N 0.517 121.065 120.400 0.246 0.000 2.301 137 D HA 0.045 4.684 4.640 -0.002 0.000 0.206 137 D C -0.467 176.027 176.300 0.323 0.000 0.979 137 D CA 1.015 55.127 54.000 0.186 0.000 0.874 137 D CB 0.696 41.545 40.800 0.081 0.000 0.968 137 D HN 0.037 nan 8.370 nan 0.000 0.510 138 F N 1.034 121.082 119.950 0.164 0.000 2.605 138 F HA 0.411 4.936 4.527 -0.002 0.000 0.320 138 F C -1.771 174.085 175.800 0.094 0.000 1.159 138 F CA -1.011 57.072 58.000 0.137 0.000 0.999 138 F CB 1.250 40.334 39.000 0.141 0.000 1.258 138 F HN -0.332 nan 8.300 nan 0.000 0.464 139 I N 6.030 126.299 120.570 -0.503 0.000 2.466 139 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 139 I C -1.365 174.320 176.117 -0.720 0.000 1.026 139 I CA -0.798 60.172 61.300 -0.550 0.000 1.078 139 I CB 2.073 39.886 38.000 -0.313 0.000 1.249 139 I HN 0.679 nan 8.210 nan 0.000 0.429 140 H N 4.687 123.391 119.070 -0.610 0.000 2.600 140 H HA 0.706 5.261 4.556 -0.001 0.000 0.357 140 H C -1.350 173.782 175.328 -0.327 0.000 1.106 140 H CA -1.332 54.442 56.048 -0.457 0.000 1.193 140 H CB 1.488 31.044 29.762 -0.343 0.000 1.594 140 H HN 0.432 nan 8.280 nan 0.000 0.526 141 M N 4.451 123.985 119.600 -0.109 0.000 1.987 141 M HA 0.347 4.826 4.480 -0.002 0.000 0.298 141 M C -1.150 175.097 176.300 -0.088 0.000 0.892 141 M CA -0.237 54.969 55.300 -0.157 0.000 0.885 141 M CB 1.079 33.527 32.600 -0.255 0.000 1.469 141 M HN 0.528 nan 8.290 nan 0.000 0.389 142 I N 4.109 124.677 120.570 -0.003 0.000 2.301 142 I HA 0.121 4.290 4.170 -0.002 0.000 0.292 142 I C 0.467 176.592 176.117 0.013 0.000 1.046 142 I CA -0.316 60.979 61.300 -0.009 0.000 1.282 142 I CB 0.847 38.870 38.000 0.038 0.000 1.409 142 I HN 0.686 nan 8.210 nan 0.000 0.484 143 Q N 5.464 125.250 119.800 -0.023 0.000 2.434 143 Q HA -0.225 4.114 4.340 -0.002 0.000 0.299 143 Q C 0.311 176.382 176.000 0.118 0.000 1.286 143 Q CA 0.988 56.853 55.803 0.103 0.000 0.872 143 Q CB -1.009 27.855 28.738 0.210 0.000 1.193 143 Q HN 0.898 nan 8.270 nan 0.000 0.466 144 M N -4.925 114.635 119.600 -0.066 0.000 2.268 144 M HA 0.258 4.737 4.480 -0.002 0.000 0.355 144 M C 0.962 177.164 176.300 -0.163 0.000 0.938 144 M CA 0.497 55.805 55.300 0.013 0.000 1.025 144 M CB -0.112 32.513 32.600 0.042 0.000 1.773 144 M HN 0.064 nan 8.290 nan 0.000 0.613 145 L N -0.108 120.866 121.223 -0.416 0.000 2.275 145 L HA -0.075 4.264 4.340 -0.002 0.000 0.215 145 L C 1.756 178.336 176.870 -0.483 0.000 1.119 145 L CA 1.311 55.903 54.840 -0.413 0.000 0.790 145 L CB -0.745 41.047 42.059 -0.445 0.000 0.919 145 L HN 0.321 nan 8.230 nan 0.000 0.443 146 Y N -1.562 118.424 120.300 -0.523 0.000 2.315 146 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 146 Y C 1.506 176.914 175.900 -0.819 0.000 1.154 146 Y CA 1.016 58.627 58.100 -0.815 0.000 1.229 146 Y CB -0.705 36.995 38.460 -1.267 0.000 0.980 146 Y HN 0.153 nan 8.280 nan 0.000 0.540 147 Y N -1.273 119.004 120.300 -0.039 0.000 2.571 147 Y HA 0.366 4.915 4.550 -0.002 0.000 0.275 147 Y C 0.125 175.985 175.900 -0.067 0.000 1.179 147 Y CA -1.176 56.883 58.100 -0.067 0.000 1.242 147 Y CB -0.290 38.143 38.460 -0.046 0.000 1.126 147 Y HN -0.277 nan 8.280 nan 0.000 0.524 148 V N 0.759 120.662 119.914 -0.018 0.000 2.427 148 V HA 0.179 4.298 4.120 -0.002 0.000 0.286 148 V C 1.136 177.215 176.094 -0.026 0.000 1.034 148 V CA -0.846 61.449 62.300 -0.009 0.000 0.893 148 V CB 1.962 33.768 31.823 -0.027 0.000 0.982 148 V HN 0.050 nan 8.190 nan 0.000 0.452 149 K N 3.005 123.400 120.400 -0.008 0.000 2.025 149 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 149 K C 0.793 177.380 176.600 -0.022 0.000 1.049 149 K CA 1.473 57.750 56.287 -0.017 0.000 0.933 149 K CB 0.089 32.582 32.500 -0.011 0.000 0.714 149 K HN 0.675 nan 8.250 nan 0.000 0.438 150 D N 0.091 120.483 120.400 -0.014 0.000 2.462 150 D HA 0.156 4.795 4.640 -0.002 0.000 0.249 150 D C 0.772 177.071 176.300 -0.002 0.000 1.117 150 D CA -0.172 53.821 54.000 -0.012 0.000 0.900 150 D CB 0.340 41.133 40.800 -0.012 0.000 1.039 150 D HN 0.142 nan 8.370 nan 0.000 0.516 151 I N 3.461 124.021 120.570 -0.018 0.000 2.202 151 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 151 I C -0.737 175.383 176.117 0.006 0.000 1.091 151 I CA 0.639 61.928 61.300 -0.019 0.000 1.368 151 I CB -0.869 37.094 38.000 -0.063 0.000 1.058 151 I HN 0.299 nan 8.210 nan 0.000 0.410 152 P HA -0.186 nan 4.420 nan 0.000 0.215 152 P C 1.440 178.763 177.300 0.040 0.000 1.153 152 P CA 1.838 64.945 63.100 0.012 0.000 0.853 152 P CB -0.020 31.682 31.700 0.003 0.000 0.788 153 A N -1.191 121.651 122.820 0.037 0.000 1.930 153 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 153 A C 2.217 179.862 177.584 0.101 0.000 1.175 153 A CA 2.180 54.247 52.037 0.050 0.000 0.627 153 A CB -1.798 17.209 19.000 0.012 0.000 0.815 153 A HN 0.144 nan 8.150 nan 0.000 0.443 154 T N 0.514 115.140 114.554 0.120 0.000 2.737 154 T HA -0.061 4.288 4.350 -0.002 0.000 0.265 154 T C 1.828 176.737 174.700 0.349 0.000 1.038 154 T CA 1.397 63.651 62.100 0.256 0.000 1.144 154 T CB -0.369 68.647 68.868 0.246 0.000 0.866 154 T HN 0.364 nan 8.240 nan 0.000 0.434 155 L N 0.604 121.948 121.223 0.202 0.000 2.017 155 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 155 L C 2.726 179.711 176.870 0.191 0.000 1.073 155 L CA 1.500 56.444 54.840 0.173 0.000 0.745 155 L CB -0.466 41.632 42.059 0.065 0.000 0.894 155 L HN 0.201 nan 8.230 nan 0.000 0.432 156 K N -0.277 120.211 120.400 0.146 0.000 2.057 156 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 156 K C 2.181 178.877 176.600 0.161 0.000 1.049 156 K CA 1.483 57.854 56.287 0.140 0.000 0.931 156 K CB -0.168 32.390 32.500 0.098 0.000 0.714 156 K HN 0.073 nan 8.250 nan 0.000 0.440 157 F N 0.701 120.643 119.950 -0.013 0.000 2.051 157 F HA -0.189 4.337 4.527 -0.002 0.000 0.296 157 F C 1.629 177.328 175.800 -0.168 0.000 1.122 157 F CA 1.578 59.488 58.000 -0.150 0.000 1.201 157 F CB -0.518 38.278 39.000 -0.339 0.000 0.978 157 F HN -0.050 nan 8.300 nan 0.000 0.472 158 F N 0.156 120.087 119.950 -0.032 0.000 2.216 158 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 158 F C 2.847 178.566 175.800 -0.136 0.000 1.085 158 F CA 1.814 59.714 58.000 -0.167 0.000 1.326 158 F CB -1.327 37.670 39.000 -0.005 0.000 1.027 158 F HN 0.260 nan 8.300 nan 0.000 0.497 159 H N 0.044 119.149 119.070 0.058 0.000 2.387 159 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 159 H C 2.234 177.550 175.328 -0.021 0.000 1.090 159 H CA 1.697 57.767 56.048 0.038 0.000 1.332 159 H CB -0.152 29.640 29.762 0.051 0.000 1.386 159 H HN 0.323 nan 8.280 nan 0.000 0.516 160 S N 0.345 115.941 115.700 -0.174 0.000 2.507 160 S HA -0.009 4.460 4.470 -0.002 0.000 0.235 160 S C 2.046 176.488 174.600 -0.263 0.000 0.988 160 S CA 0.428 58.494 58.200 -0.223 0.000 0.944 160 S CB -0.473 62.650 63.200 -0.129 0.000 0.762 160 S HN 0.453 nan 8.310 nan 0.000 0.526 161 L N 0.601 121.660 121.223 -0.273 0.000 2.592 161 L HA 0.358 4.697 4.340 -0.002 0.000 0.227 161 L C 0.283 177.167 176.870 0.024 0.000 1.127 161 L CA -0.032 54.745 54.840 -0.105 0.000 0.884 161 L CB -0.276 41.770 42.059 -0.023 0.000 1.065 161 L HN 0.286 nan 8.230 nan 0.000 0.457 162 L N 0.629 121.799 121.223 -0.088 0.000 2.418 162 L HA 0.197 4.535 4.340 -0.002 0.000 0.274 162 L C 1.174 178.018 176.870 -0.044 0.000 1.135 162 L CA -0.311 54.505 54.840 -0.039 0.000 0.870 162 L CB 0.705 42.696 42.059 -0.113 0.000 1.154 162 L HN 0.020 nan 8.230 nan 0.000 0.462 163 G N 2.241 111.045 108.800 0.006 0.000 2.516 163 G HA2 0.191 4.150 3.960 -0.002 0.000 0.276 163 G HA3 0.191 4.150 3.960 -0.002 0.000 0.276 163 G C -0.215 174.682 174.900 -0.006 0.000 1.390 163 G CA -0.495 44.593 45.100 -0.020 0.000 1.050 163 G HN 0.505 nan 8.290 nan 0.000 0.519 164 T N 1.606 116.154 114.554 -0.011 0.000 2.867 164 T HA 0.118 4.467 4.350 -0.002 0.000 0.297 164 T C 0.559 175.272 174.700 0.022 0.000 0.989 164 T CA 0.439 62.541 62.100 0.003 0.000 1.159 164 T CB 0.202 69.066 68.868 -0.006 0.000 0.928 164 T HN 0.605 nan 8.240 nan 0.000 0.538 165 N N -0.605 118.119 118.700 0.040 0.000 2.753 165 N HA -0.183 4.556 4.740 -0.002 0.000 0.251 165 N C 0.146 175.709 175.510 0.088 0.000 1.097 165 N CA 0.947 54.035 53.050 0.062 0.000 0.786 165 N CB -1.416 37.102 38.487 0.053 0.000 1.137 165 N HN 0.841 nan 8.380 nan 0.000 0.566 166 A N 0.271 123.146 122.820 0.092 0.000 2.287 166 A HA 0.611 4.930 4.320 -0.002 0.000 0.273 166 A C 0.525 178.222 177.584 0.188 0.000 1.091 166 A CA 0.147 52.270 52.037 0.143 0.000 0.817 166 A CB 0.964 20.037 19.000 0.122 0.000 1.069 166 A HN 0.207 nan 8.150 nan 0.000 0.492 167 K N -0.176 120.398 120.400 0.291 0.000 2.477 167 K HA 0.559 4.878 4.320 -0.002 0.000 0.255 167 K C -1.259 175.493 176.600 0.254 0.000 0.952 167 K CA -0.363 56.116 56.287 0.320 0.000 0.826 167 K CB 2.357 35.100 32.500 0.405 0.000 1.331 167 K HN 0.759 nan 8.250 nan 0.000 0.437 168 M N 3.886 123.585 119.600 0.165 0.000 2.190 168 M HA 0.371 4.850 4.480 -0.002 0.000 0.312 168 M C -1.798 174.533 176.300 0.052 0.000 0.990 168 M CA -1.134 54.166 55.300 0.001 0.000 0.927 168 M CB 1.102 33.728 32.600 0.044 0.000 1.571 168 M HN 0.540 nan 8.290 nan 0.000 0.427 169 L N 6.962 128.145 121.223 -0.067 0.000 2.307 169 L HA 0.706 5.045 4.340 -0.002 0.000 0.284 169 L C -1.713 175.152 176.870 -0.009 0.000 1.023 169 L CA -0.129 54.761 54.840 0.083 0.000 0.810 169 L CB 1.269 43.470 42.059 0.237 0.000 1.231 169 L HN 0.755 nan 8.230 nan 0.000 0.423 170 I N 6.172 126.735 120.570 -0.011 0.000 2.498 170 I HA 0.447 4.616 4.170 -0.002 0.000 0.290 170 I C -0.795 175.222 176.117 -0.166 0.000 1.032 170 I CA -0.466 60.773 61.300 -0.101 0.000 1.073 170 I CB 1.980 39.907 38.000 -0.123 0.000 1.251 170 I HN 0.514 nan 8.210 nan 0.000 0.426 171 I N 7.064 127.496 120.570 -0.229 0.000 2.436 171 I HA 0.598 4.767 4.170 -0.002 0.000 0.289 171 I C -0.518 175.431 176.117 -0.281 0.000 1.010 171 I CA -0.808 60.274 61.300 -0.363 0.000 1.098 171 I CB 1.889 39.618 38.000 -0.452 0.000 1.266 171 I HN 0.305 nan 8.210 nan 0.000 0.434 172 V N 3.575 123.334 119.914 -0.258 0.000 3.206 172 V HA 0.611 4.730 4.120 -0.002 0.000 0.305 172 V C -0.153 175.918 176.094 -0.038 0.000 1.257 172 V CA -1.019 61.189 62.300 -0.153 0.000 1.057 172 V CB 1.575 33.241 31.823 -0.263 0.000 1.075 172 V HN 0.482 nan 8.190 nan 0.000 0.443 173 V N -0.722 119.258 119.914 0.111 0.000 2.811 173 V HA 0.596 4.715 4.120 -0.002 0.000 0.302 173 V C 0.725 176.871 176.094 0.087 0.000 1.063 173 V CA 0.522 62.879 62.300 0.095 0.000 1.088 173 V CB 0.943 32.798 31.823 0.053 0.000 0.982 173 V HN 1.357 nan 8.190 nan 0.000 0.485 174 S N 2.720 118.472 115.700 0.086 0.000 2.585 174 S HA 0.440 4.909 4.470 -0.002 0.000 0.273 174 S C 1.439 176.081 174.600 0.069 0.000 1.339 174 S CA 0.099 58.339 58.200 0.067 0.000 1.028 174 S CB 0.945 64.186 63.200 0.068 0.000 0.906 174 S HN 1.423 nan 8.310 nan 0.000 0.528 175 G N 1.113 109.948 108.800 0.058 0.000 2.559 175 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.216 175 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.216 175 G C 1.104 176.017 174.900 0.023 0.000 1.126 175 G CA 0.704 45.840 45.100 0.058 0.000 0.778 175 G HN 0.917 nan 8.290 nan 0.000 0.543 176 S N -0.028 115.678 115.700 0.011 0.000 2.582 176 S HA 0.342 4.811 4.470 -0.002 0.000 0.234 176 S C 0.982 175.544 174.600 -0.063 0.000 0.961 176 S CA 0.260 58.445 58.200 -0.025 0.000 0.953 176 S CB -0.019 63.176 63.200 -0.009 0.000 0.800 176 S HN 0.383 nan 8.310 nan 0.000 0.471 177 S N 0.055 115.722 115.700 -0.055 0.000 2.707 177 S HA 0.675 5.144 4.470 -0.002 0.000 0.276 177 S C 1.365 175.794 174.600 -0.286 0.000 1.179 177 S CA -0.147 57.982 58.200 -0.119 0.000 0.992 177 S CB 0.663 63.894 63.200 0.051 0.000 1.030 177 S HN 0.288 nan 8.310 nan 0.000 0.554 178 G N -0.709 107.733 108.800 -0.596 0.000 2.484 178 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.218 178 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.218 178 G C 0.779 175.379 174.900 -0.500 0.000 1.130 178 G CA -0.049 44.555 45.100 -0.827 0.000 0.784 178 G HN 0.822 nan 8.290 nan 0.000 0.543 179 W N 0.704 121.776 121.300 -0.381 0.000 2.358 179 W HA 0.023 4.682 4.660 -0.001 0.000 0.303 179 W C 2.191 178.185 176.519 -0.875 0.000 1.208 179 W CA 0.888 57.815 57.345 -0.697 0.000 1.274 179 W CB -0.130 28.748 29.460 -0.969 0.000 1.138 179 W HN 0.274 nan 8.180 nan 0.000 0.515 180 D N 0.384 120.646 120.400 -0.230 0.000 2.104 180 D HA -0.204 4.435 4.640 -0.002 0.000 0.194 180 D C 2.067 178.383 176.300 0.027 0.000 0.994 180 D CA 1.661 55.648 54.000 -0.021 0.000 0.830 180 D CB 0.028 40.834 40.800 0.010 0.000 0.959 180 D HN -0.195 nan 8.370 nan 0.000 0.452 181 K N 0.023 120.370 120.400 -0.089 0.000 2.057 181 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 181 K C 2.157 178.898 176.600 0.235 0.000 1.050 181 K CA 0.411 56.634 56.287 -0.107 0.000 0.935 181 K CB -0.862 31.280 32.500 -0.598 0.000 0.715 181 K HN 0.266 nan 8.250 nan 0.000 0.439 182 L N 0.320 121.780 121.223 0.396 0.000 2.017 182 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 182 L C 1.997 179.187 176.870 0.532 0.000 1.073 182 L CA 1.694 56.895 54.840 0.601 0.000 0.745 182 L CB -0.617 41.631 42.059 0.314 0.000 0.894 182 L HN 0.170 nan 8.230 nan 0.000 0.432 183 W N 0.215 121.691 121.300 0.292 0.000 2.388 183 W HA -0.063 4.596 4.660 -0.002 0.000 0.294 183 W C 2.539 179.141 176.519 0.138 0.000 1.212 183 W CA 0.852 58.292 57.345 0.159 0.000 1.271 183 W CB -0.916 28.630 29.460 0.143 0.000 1.126 183 W HN 0.220 nan 8.180 nan 0.000 0.535 184 K N 0.211 120.829 120.400 0.364 0.000 2.217 184 K HA -0.136 4.183 4.320 -0.002 0.000 0.202 184 K C 2.005 178.709 176.600 0.173 0.000 1.051 184 K CA 1.207 57.626 56.287 0.220 0.000 0.952 184 K CB -0.015 32.576 32.500 0.152 0.000 0.736 184 K HN 0.003 nan 8.250 nan 0.000 0.453 185 K N -0.188 120.343 120.400 0.218 0.000 2.056 185 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 185 K C 1.185 177.789 176.600 0.007 0.000 1.035 185 K CA 0.850 57.184 56.287 0.078 0.000 0.955 185 K CB 0.074 32.634 32.500 0.100 0.000 0.769 185 K HN 0.002 nan 8.250 nan 0.000 0.447 186 Y N 0.460 120.929 120.300 0.281 0.000 2.490 186 Y HA 0.204 4.753 4.550 -0.002 0.000 0.281 186 Y C 1.822 177.954 175.900 0.387 0.000 1.174 186 Y CA 0.244 58.538 58.100 0.322 0.000 1.295 186 Y CB -0.036 38.671 38.460 0.411 0.000 1.062 186 Y HN 0.299 nan 8.280 nan 0.000 0.522 187 G N -0.203 108.822 108.800 0.376 0.000 2.469 187 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 187 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 187 G C 1.800 176.841 174.900 0.234 0.000 1.150 187 G CA 1.372 46.607 45.100 0.225 0.000 0.763 187 G HN 0.367 nan 8.290 nan 0.000 0.561 188 S N 0.252 116.061 115.700 0.182 0.000 2.507 188 S HA 0.006 4.475 4.470 -0.002 0.000 0.235 188 S C 2.167 176.843 174.600 0.127 0.000 0.988 188 S CA 0.399 58.672 58.200 0.122 0.000 0.944 188 S CB -0.039 63.205 63.200 0.073 0.000 0.762 188 S HN 0.273 nan 8.310 nan 0.000 0.526 189 R N 0.006 120.623 120.500 0.195 0.000 2.280 189 R HA 0.276 4.614 4.340 -0.002 0.000 0.195 189 R C -0.348 175.871 176.300 -0.135 0.000 0.935 189 R CA 0.204 56.321 56.100 0.027 0.000 1.033 189 R CB -0.230 30.077 30.300 0.011 0.000 0.964 189 R HN 0.359 nan 8.270 nan 0.000 0.489 190 F N 0.854 120.840 119.950 0.060 0.000 2.497 190 F HA 0.443 4.969 4.527 -0.002 0.000 0.331 190 F C -1.672 174.129 175.800 0.003 0.000 1.060 190 F CA -2.939 55.083 58.000 0.036 0.000 0.989 190 F CB 0.082 39.082 39.000 0.000 0.000 1.245 190 F HN -0.233 nan 8.300 nan 0.000 0.486 191 P HA 0.218 nan 4.420 nan 0.000 0.271 191 P C -0.852 176.497 177.300 0.081 0.000 1.244 191 P CA -0.329 62.837 63.100 0.110 0.000 0.793 191 P CB 0.259 32.022 31.700 0.105 0.000 0.984 192 Q N 1.124 120.957 119.800 0.054 0.000 2.431 192 Q HA 0.102 4.441 4.340 -0.002 0.000 0.234 192 Q C 0.069 176.098 176.000 0.049 0.000 1.203 192 Q CA -0.195 55.631 55.803 0.038 0.000 0.902 192 Q CB -1.053 27.702 28.738 0.028 0.000 1.455 192 Q HN 0.377 nan 8.270 nan 0.000 0.515 193 D N 1.585 122.025 120.400 0.068 0.000 2.424 193 D HA -0.005 4.634 4.640 -0.002 0.000 0.244 193 D C 0.122 176.459 176.300 0.062 0.000 1.134 193 D CA 0.284 54.340 54.000 0.095 0.000 0.881 193 D CB 1.115 42.040 40.800 0.208 0.000 1.191 193 D HN 0.724 nan 8.370 nan 0.000 0.445 194 D N 2.673 123.095 120.400 0.038 0.000 2.474 194 D HA -0.036 4.603 4.640 -0.002 0.000 0.213 194 D C 1.588 177.890 176.300 0.003 0.000 1.120 194 D CA 0.034 54.044 54.000 0.016 0.000 0.836 194 D CB -0.070 40.736 40.800 0.010 0.000 1.019 194 D HN 0.353 nan 8.370 nan 0.000 0.507 195 L N -0.048 121.177 121.223 0.004 0.000 2.554 195 L HA 0.312 4.651 4.340 -0.002 0.000 0.225 195 L C 0.668 177.546 176.870 0.013 0.000 1.104 195 L CA -0.089 54.745 54.840 -0.010 0.000 0.866 195 L CB 0.683 42.718 42.059 -0.041 0.000 1.047 195 L HN 0.112 nan 8.230 nan 0.000 0.468 196 C N 0.225 119.505 119.300 -0.034 0.000 2.880 196 C HA 0.437 4.896 4.460 -0.002 0.000 0.320 196 C C -1.066 173.724 174.990 -0.333 0.000 1.176 196 C CA -0.474 58.435 59.018 -0.183 0.000 1.390 196 C CB 1.952 29.511 27.740 -0.301 0.000 1.846 196 C HN 0.269 nan 8.230 nan 0.000 0.478 197 Q N 3.257 122.792 119.800 -0.441 0.000 2.348 197 Q HA 0.317 4.656 4.340 -0.002 0.000 0.265 197 Q C -1.597 174.067 176.000 -0.559 0.000 0.998 197 Q CA -0.300 55.293 55.803 -0.351 0.000 0.831 197 Q CB 1.682 30.288 28.738 -0.220 0.000 1.251 197 Q HN 0.766 nan 8.270 nan 0.000 0.456 198 Y N 3.603 123.605 120.300 -0.498 0.000 2.636 198 Y HA 0.195 4.744 4.550 -0.002 0.000 0.334 198 Y C 0.502 176.082 175.900 -0.534 0.000 1.286 198 Y CA -0.424 57.088 58.100 -0.981 0.000 1.688 198 Y CB -0.543 37.015 38.460 -1.503 0.000 1.662 198 Y HN 0.437 nan 8.280 nan 0.000 0.465 199 I N -1.070 119.446 120.570 -0.090 0.000 2.648 199 I HA 0.859 5.028 4.170 -0.002 0.000 0.304 199 I C 0.195 176.501 176.117 0.314 0.000 1.009 199 I CA -0.788 60.569 61.300 0.094 0.000 1.114 199 I CB 2.268 40.229 38.000 -0.065 0.000 1.293 199 I HN 0.247 nan 8.210 nan 0.000 0.449 200 T N -0.252 114.447 114.554 0.243 0.000 2.807 200 T HA 0.330 4.679 4.350 -0.002 0.000 0.277 200 T C 1.039 175.771 174.700 0.053 0.000 1.006 200 T CA -0.003 62.219 62.100 0.204 0.000 1.006 200 T CB 1.159 70.157 68.868 0.217 0.000 1.274 200 T HN 0.798 nan 8.240 nan 0.000 0.569 201 S N -0.168 115.548 115.700 0.027 0.000 2.447 201 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 201 S C 1.212 175.797 174.600 -0.025 0.000 1.006 201 S CA 1.076 59.258 58.200 -0.029 0.000 0.957 201 S CB -0.782 62.407 63.200 -0.017 0.000 0.773 201 S HN 0.693 nan 8.310 nan 0.000 0.507 202 D N 2.210 122.621 120.400 0.018 0.000 2.117 202 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 202 D C 1.562 177.864 176.300 0.004 0.000 0.982 202 D CA 1.245 55.257 54.000 0.020 0.000 0.828 202 D CB -0.427 40.400 40.800 0.045 0.000 0.967 202 D HN 0.471 nan 8.370 nan 0.000 0.464 203 D N 0.590 120.996 120.400 0.009 0.000 2.117 203 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 203 D C 2.245 178.513 176.300 -0.053 0.000 0.982 203 D CA 0.181 54.175 54.000 -0.009 0.000 0.828 203 D CB 0.019 40.819 40.800 -0.000 0.000 0.967 203 D HN 0.107 nan 8.370 nan 0.000 0.464 204 L N 1.464 122.634 121.223 -0.088 0.000 1.970 204 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 204 L C 2.860 179.615 176.870 -0.191 0.000 1.071 204 L CA 2.115 56.868 54.840 -0.146 0.000 0.751 204 L CB -1.517 40.434 42.059 -0.181 0.000 0.889 204 L HN 0.168 nan 8.230 nan 0.000 0.432 205 T N -2.865 111.562 114.554 -0.212 0.000 2.803 205 T HA -0.305 4.044 4.350 -0.002 0.000 0.269 205 T C 1.744 176.396 174.700 -0.081 0.000 1.052 205 T CA 1.700 63.640 62.100 -0.266 0.000 1.136 205 T CB -0.396 68.404 68.868 -0.114 0.000 0.864 205 T HN 0.433 nan 8.240 nan 0.000 0.467 206 Q N 0.547 120.324 119.800 -0.039 0.000 2.079 206 Q HA -0.025 4.314 4.340 -0.002 0.000 0.200 206 Q C 2.423 178.417 176.000 -0.010 0.000 0.974 206 Q CA 1.325 57.127 55.803 -0.001 0.000 0.840 206 Q CB -0.312 28.428 28.738 0.003 0.000 0.898 206 Q HN 0.598 nan 8.270 nan 0.000 0.430 207 M N 0.007 119.584 119.600 -0.039 0.000 2.175 207 M HA -0.129 4.349 4.480 -0.002 0.000 0.264 207 M C 2.093 178.374 176.300 -0.032 0.000 1.063 207 M CA 1.090 56.370 55.300 -0.034 0.000 1.119 207 M CB -0.079 32.493 32.600 -0.047 0.000 1.377 207 M HN 0.281 nan 8.290 nan 0.000 0.415 208 L N -0.097 121.086 121.223 -0.067 0.000 2.056 208 L HA -0.235 4.104 4.340 -0.002 0.000 0.207 208 L C 2.054 178.966 176.870 0.069 0.000 1.078 208 L CA 1.010 55.825 54.840 -0.042 0.000 0.749 208 L CB -0.788 41.145 42.059 -0.210 0.000 0.901 208 L HN 0.274 nan 8.230 nan 0.000 0.433 209 D N 0.094 120.561 120.400 0.111 0.000 2.104 209 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 209 D C 1.908 178.242 176.300 0.057 0.000 0.994 209 D CA 1.172 55.247 54.000 0.124 0.000 0.830 209 D CB -0.396 40.471 40.800 0.111 0.000 0.959 209 D HN 0.263 nan 8.370 nan 0.000 0.452 210 N N 0.358 119.079 118.700 0.034 0.000 2.289 210 N HA -0.072 4.667 4.740 -0.002 0.000 0.184 210 N C 1.864 177.381 175.510 0.012 0.000 1.016 210 N CA 0.271 53.332 53.050 0.018 0.000 0.872 210 N CB -0.160 38.334 38.487 0.011 0.000 0.973 210 N HN 0.282 nan 8.380 nan 0.000 0.433 211 L N -0.475 120.752 121.223 0.008 0.000 2.492 211 L HA 0.105 4.444 4.340 -0.002 0.000 0.223 211 L C 1.127 177.987 176.870 -0.016 0.000 1.132 211 L CA 0.287 55.123 54.840 -0.007 0.000 0.850 211 L CB -0.273 41.774 42.059 -0.020 0.000 0.966 211 L HN 0.196 nan 8.230 nan 0.000 0.454 212 G N 0.703 109.505 108.800 0.004 0.000 2.147 212 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 212 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 212 G C 0.134 175.024 174.900 -0.018 0.000 1.005 212 G CA -0.131 44.969 45.100 -0.000 0.000 0.713 212 G HN 0.228 nan 8.290 nan 0.000 0.515 213 L N -0.019 121.199 121.223 -0.009 0.000 2.350 213 L HA 0.680 5.019 4.340 -0.002 0.000 0.275 213 L C 0.975 177.902 176.870 0.095 0.000 1.099 213 L CA -0.245 54.576 54.840 -0.032 0.000 0.808 213 L CB 0.945 42.949 42.059 -0.092 0.000 1.149 213 L HN 0.287 nan 8.230 nan 0.000 0.442 214 K N 3.336 123.767 120.400 0.051 0.000 2.205 214 K HA 0.553 4.872 4.320 -0.002 0.000 0.279 214 K C -0.935 175.723 176.600 0.096 0.000 1.027 214 K CA -0.238 56.048 56.287 -0.001 0.000 0.932 214 K CB 0.951 33.447 32.500 -0.006 0.000 1.032 214 K HN 0.637 nan 8.250 nan 0.000 0.466 215 Y N -1.675 118.644 120.300 0.031 0.000 2.725 215 Y HA 0.762 5.311 4.550 -0.002 0.000 0.333 215 Y C -0.872 175.043 175.900 0.025 0.000 1.242 215 Y CA -1.420 56.710 58.100 0.050 0.000 1.059 215 Y CB 1.264 39.749 38.460 0.041 0.000 1.306 215 Y HN 0.454 nan 8.280 nan 0.000 0.454 216 E N 0.688 121.035 120.200 0.246 0.000 2.293 216 E HA 0.479 4.828 4.350 -0.002 0.000 0.270 216 E C -1.688 174.967 176.600 0.092 0.000 0.879 216 E CA -0.593 55.831 56.400 0.041 0.000 0.756 216 E CB 2.645 32.349 29.700 0.007 0.000 1.208 216 E HN 0.870 nan 8.360 nan 0.000 0.428 217 C N 3.570 122.795 119.300 -0.126 0.000 2.441 217 C HA 0.692 5.151 4.460 -0.002 0.000 0.318 217 C C -1.401 173.427 174.990 -0.269 0.000 1.222 217 C CA -0.443 58.546 59.018 -0.049 0.000 1.474 217 C CB -0.620 27.175 27.740 0.092 0.000 2.125 217 C HN 0.632 nan 8.230 nan 0.000 0.479 218 Y N 3.251 123.696 120.300 0.242 0.000 2.409 218 Y HA 0.513 5.061 4.550 -0.002 0.000 0.343 218 Y C 0.025 176.087 175.900 0.270 0.000 0.973 218 Y CA -0.645 57.600 58.100 0.241 0.000 1.064 218 Y CB 1.158 39.796 38.460 0.297 0.000 1.207 218 Y HN 0.554 nan 8.280 nan 0.000 0.452 219 D N 2.978 123.581 120.400 0.338 0.000 2.192 219 D HA 0.541 5.180 4.640 -0.002 0.000 0.246 219 D C -1.039 175.426 176.300 0.276 0.000 1.042 219 D CA -0.241 53.928 54.000 0.282 0.000 0.847 219 D CB 1.906 42.807 40.800 0.168 0.000 1.186 219 D HN 0.439 nan 8.370 nan 0.000 0.461 220 L N 2.576 123.986 121.223 0.312 0.000 2.406 220 L HA 0.294 4.633 4.340 -0.002 0.000 0.272 220 L C -0.701 176.292 176.870 0.204 0.000 0.980 220 L CA -1.129 53.860 54.840 0.249 0.000 0.831 220 L CB 2.099 44.330 42.059 0.287 0.000 1.253 220 L HN 0.184 nan 8.230 nan 0.000 0.406 221 L N 3.385 124.689 121.223 0.135 0.000 2.485 221 L HA 0.310 4.649 4.340 -0.002 0.000 0.275 221 L C -0.009 176.930 176.870 0.115 0.000 1.207 221 L CA 1.120 56.020 54.840 0.101 0.000 0.855 221 L CB 1.131 43.226 42.059 0.061 0.000 1.114 221 L HN 0.633 nan 8.230 nan 0.000 0.485 222 S N 2.046 117.811 115.700 0.110 0.000 2.556 222 S HA 0.866 5.335 4.470 -0.002 0.000 0.271 222 S C -0.824 173.835 174.600 0.097 0.000 1.135 222 S CA -0.012 58.259 58.200 0.118 0.000 0.858 222 S CB 1.403 64.707 63.200 0.174 0.000 1.114 222 S HN 1.025 nan 8.310 nan 0.000 0.468 223 T N 0.855 115.458 114.554 0.081 0.000 2.906 223 T HA 0.682 5.031 4.350 -0.002 0.000 0.295 223 T C -0.664 174.097 174.700 0.102 0.000 1.061 223 T CA -0.764 61.384 62.100 0.079 0.000 1.000 223 T CB 1.547 70.441 68.868 0.043 0.000 1.103 223 T HN 0.663 nan 8.240 nan 0.000 0.486 224 M N 2.860 122.561 119.600 0.167 0.000 2.134 224 M HA 0.355 4.834 4.480 -0.002 0.000 0.310 224 M C -1.239 175.140 176.300 0.131 0.000 0.966 224 M CA -0.566 54.845 55.300 0.185 0.000 0.922 224 M CB 1.150 33.989 32.600 0.398 0.000 1.537 224 M HN 0.815 nan 8.290 nan 0.000 0.424 225 D N 5.744 126.192 120.400 0.081 0.000 2.383 225 D HA 0.125 4.763 4.640 -0.002 0.000 0.245 225 D C 0.710 177.052 176.300 0.070 0.000 1.263 225 D CA -0.092 53.957 54.000 0.082 0.000 0.936 225 D CB 0.097 40.945 40.800 0.080 0.000 1.053 225 D HN 0.658 nan 8.370 nan 0.000 0.507 226 I N 0.349 120.959 120.570 0.067 0.000 3.858 226 I HA 0.159 4.328 4.170 -0.002 0.000 0.325 226 I C 1.187 177.386 176.117 0.136 0.000 1.403 226 I CA -0.571 60.720 61.300 -0.014 0.000 1.169 226 I CB 0.119 38.031 38.000 -0.146 0.000 1.077 226 I HN 0.029 nan 8.210 nan 0.000 0.403 227 S N 2.035 117.840 115.700 0.176 0.000 2.368 227 S HA -0.227 4.242 4.470 -0.002 0.000 0.226 227 S C 1.333 176.091 174.600 0.264 0.000 1.044 227 S CA 2.346 60.697 58.200 0.252 0.000 1.062 227 S CB -0.377 62.901 63.200 0.130 0.000 0.931 227 S HN 0.595 nan 8.310 nan 0.000 0.440 228 D N 0.464 120.919 120.400 0.092 0.000 2.265 228 D HA -0.053 4.586 4.640 -0.002 0.000 0.208 228 D C 1.716 178.034 176.300 0.030 0.000 0.977 228 D CA 0.547 54.576 54.000 0.050 0.000 0.871 228 D CB -0.517 40.262 40.800 -0.035 0.000 0.925 228 D HN 0.380 nan 8.370 nan 0.000 0.485 229 C N -0.189 119.027 119.300 -0.140 0.000 2.419 229 C HA -0.106 4.353 4.460 -0.002 0.000 0.283 229 C C 1.612 176.514 174.990 -0.147 0.000 1.373 229 C CA 0.231 59.063 59.018 -0.309 0.000 1.781 229 C CB -1.349 25.649 27.740 -1.236 0.000 1.886 229 C HN 0.256 nan 8.230 nan 0.000 0.520 230 F N -0.135 119.918 119.950 0.171 0.000 2.641 230 F HA 0.388 4.914 4.527 -0.002 0.000 0.302 230 F C 0.671 176.540 175.800 0.115 0.000 1.098 230 F CA 0.140 58.239 58.000 0.164 0.000 1.318 230 F CB -0.295 38.761 39.000 0.094 0.000 1.035 230 F HN 0.045 nan 8.300 nan 0.000 0.551 231 I N 0.865 121.559 120.570 0.207 0.000 2.442 231 I HA 0.139 4.308 4.170 -0.002 0.000 0.279 231 I C 0.223 176.398 176.117 0.097 0.000 1.081 231 I CA -0.404 60.978 61.300 0.137 0.000 1.197 231 I CB 0.545 38.611 38.000 0.109 0.000 1.394 231 I HN 0.005 nan 8.210 nan 0.000 0.488 232 D N 3.784 124.231 120.400 0.080 0.000 2.612 232 D HA -0.269 4.370 4.640 -0.002 0.000 0.191 232 D C 2.004 178.316 176.300 0.019 0.000 1.061 232 D CA 2.057 56.077 54.000 0.033 0.000 0.912 232 D CB 0.046 40.858 40.800 0.020 0.000 0.891 232 D HN 0.696 nan 8.370 nan 0.000 0.463 233 G N -0.551 108.267 108.800 0.031 0.000 2.576 233 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.210 233 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.210 233 G C 0.580 175.499 174.900 0.031 0.000 1.143 233 G CA -0.306 44.808 45.100 0.022 0.000 0.819 233 G HN 0.174 nan 8.290 nan 0.000 0.534 234 N N 1.596 120.321 118.700 0.042 0.000 2.047 234 N HA -0.025 4.714 4.740 -0.002 0.000 0.292 234 N C 1.497 177.029 175.510 0.038 0.000 1.356 234 N CA 0.861 53.935 53.050 0.040 0.000 0.836 234 N CB 0.597 39.112 38.487 0.047 0.000 1.113 234 N HN 0.439 nan 8.380 nan 0.000 0.495 235 E N 3.738 123.955 120.200 0.028 0.000 2.153 235 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 235 E C 1.609 178.221 176.600 0.020 0.000 0.988 235 E CA 1.689 58.106 56.400 0.029 0.000 0.811 235 E CB -0.623 29.092 29.700 0.025 0.000 0.746 235 E HN 0.843 nan 8.360 nan 0.000 0.466 236 N N 0.126 118.821 118.700 -0.010 0.000 2.142 236 N HA -0.004 4.735 4.740 -0.002 0.000 0.186 236 N C 2.196 177.658 175.510 -0.079 0.000 1.023 236 N CA 1.913 54.916 53.050 -0.079 0.000 0.852 236 N CB -0.557 37.839 38.487 -0.151 0.000 0.998 236 N HN 0.335 nan 8.380 nan 0.000 0.424 237 G N 0.165 108.949 108.800 -0.026 0.000 2.446 237 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.217 237 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.217 237 G C 1.198 176.206 174.900 0.180 0.000 1.168 237 G CA 1.075 46.189 45.100 0.025 0.000 0.771 237 G HN 0.336 nan 8.290 nan 0.000 0.551 238 D N 0.543 121.052 120.400 0.181 0.000 2.149 238 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 238 D C 2.602 179.030 176.300 0.214 0.000 0.990 238 D CA 0.607 54.738 54.000 0.218 0.000 0.839 238 D CB -0.176 40.690 40.800 0.109 0.000 0.948 238 D HN 0.315 nan 8.370 nan 0.000 0.460 239 L N 0.281 121.578 121.223 0.123 0.000 2.056 239 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 239 L C 2.575 179.519 176.870 0.124 0.000 1.078 239 L CA 0.522 55.429 54.840 0.111 0.000 0.749 239 L CB -0.264 41.826 42.059 0.052 0.000 0.901 239 L HN 0.008 nan 8.230 nan 0.000 0.433 240 L N -2.095 119.151 121.223 0.038 0.000 2.201 240 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 240 L C 2.297 179.154 176.870 -0.022 0.000 1.105 240 L CA 1.247 56.077 54.840 -0.017 0.000 0.775 240 L CB -0.468 41.484 42.059 -0.179 0.000 0.913 240 L HN 0.351 nan 8.230 nan 0.000 0.440 241 W N 0.908 122.188 121.300 -0.032 0.000 2.388 241 W HA -0.175 4.484 4.660 -0.002 0.000 0.294 241 W C 2.238 178.727 176.519 -0.050 0.000 1.212 241 W CA 1.024 58.321 57.345 -0.080 0.000 1.271 241 W CB -0.111 29.360 29.460 0.018 0.000 1.126 241 W HN 0.165 nan 8.180 nan 0.000 0.535 242 D N -0.790 119.797 120.400 0.312 0.000 2.117 242 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 242 D C 1.772 178.178 176.300 0.177 0.000 0.987 242 D CA 1.283 55.434 54.000 0.252 0.000 0.829 242 D CB -0.836 40.109 40.800 0.243 0.000 0.961 242 D HN 0.036 nan 8.370 nan 0.000 0.460 243 F N 0.759 120.738 119.950 0.049 0.000 2.134 243 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 243 F C 2.041 177.866 175.800 0.041 0.000 1.097 243 F CA 1.019 59.026 58.000 0.011 0.000 1.264 243 F CB -0.177 38.820 39.000 -0.005 0.000 1.001 243 F HN -0.091 nan 8.300 nan 0.000 0.479 244 L N -0.353 120.953 121.223 0.138 0.000 2.079 244 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 244 L C 2.205 179.048 176.870 -0.045 0.000 1.081 244 L CA 1.960 56.780 54.840 -0.033 0.000 0.752 244 L CB -0.712 41.068 42.059 -0.466 0.000 0.896 244 L HN 0.360 nan 8.230 nan 0.000 0.433 245 T N -5.524 108.951 114.554 -0.132 0.000 3.069 245 T HA 0.091 4.440 4.350 -0.002 0.000 0.252 245 T C 0.813 175.452 174.700 -0.102 0.000 1.053 245 T CA 0.077 62.047 62.100 -0.216 0.000 0.964 245 T CB 0.394 68.965 68.868 -0.495 0.000 1.005 245 T HN 0.141 nan 8.240 nan 0.000 0.532 246 E N 0.655 120.833 120.200 -0.036 0.000 2.539 246 E HA -0.154 4.194 4.350 -0.002 0.000 0.253 246 E C -0.879 175.777 176.600 0.095 0.000 1.145 246 E CA 0.855 57.253 56.400 -0.002 0.000 0.738 246 E CB -2.109 27.635 29.700 0.073 0.000 1.308 246 E HN 0.662 nan 8.360 nan 0.000 0.409 247 T N 0.340 114.987 114.554 0.154 0.000 2.847 247 T HA 0.446 4.795 4.350 -0.002 0.000 0.291 247 T C 0.093 174.947 174.700 0.257 0.000 0.998 247 T CA -0.159 62.099 62.100 0.264 0.000 0.967 247 T CB 0.456 69.618 68.868 0.489 0.000 0.954 247 T HN 0.374 nan 8.240 nan 0.000 0.441 248 C N 3.676 123.094 119.300 0.196 0.000 2.632 248 C HA 0.410 4.869 4.460 -0.002 0.000 0.415 248 C C 0.872 175.963 174.990 0.168 0.000 1.332 248 C CA -1.032 58.090 59.018 0.173 0.000 1.874 248 C CB -1.278 26.540 27.740 0.131 0.000 2.596 248 C HN 0.959 nan 8.230 nan 0.000 0.590 249 N N 0.500 119.299 118.700 0.165 0.000 2.727 249 N HA -0.212 4.527 4.740 -0.002 0.000 0.251 249 N C 0.003 175.587 175.510 0.122 0.000 1.040 249 N CA 0.940 54.061 53.050 0.118 0.000 0.712 249 N CB -1.030 37.495 38.487 0.064 0.000 0.912 249 N HN 0.936 nan 8.380 nan 0.000 0.545 250 F N 1.760 121.745 119.950 0.058 0.000 2.065 250 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 250 F C 1.968 177.719 175.800 -0.082 0.000 1.112 250 F CA 1.821 59.844 58.000 0.038 0.000 1.212 250 F CB -0.137 38.936 39.000 0.122 0.000 0.975 250 F HN 0.172 nan 8.300 nan 0.000 0.476 251 N N 0.251 118.807 118.700 -0.240 0.000 2.519 251 N HA -0.063 4.676 4.740 -0.002 0.000 0.186 251 N C 1.156 176.474 175.510 -0.320 0.000 1.062 251 N CA 1.068 53.862 53.050 -0.426 0.000 0.910 251 N CB -0.312 37.975 38.487 -0.333 0.000 0.958 251 N HN 0.389 nan 8.380 nan 0.000 0.445 252 A N -0.302 122.391 122.820 -0.211 0.000 2.535 252 A HA 0.229 4.548 4.320 -0.002 0.000 0.273 252 A C 1.126 178.624 177.584 -0.144 0.000 1.267 252 A CA 0.161 52.106 52.037 -0.153 0.000 0.940 252 A CB 0.101 nan 19.000 nan 0.000 1.101 252 A HN 0.267 nan 8.150 nan 0.000 0.521 253 T N -5.306 109.124 114.554 -0.206 0.000 3.416 253 T HA 0.513 4.862 4.350 -0.002 0.000 0.298 253 T C 0.398 174.960 174.700 -0.229 0.000 0.874 253 T CA 0.651 62.656 62.100 -0.158 0.000 0.901 253 T CB -0.533 68.293 68.868 -0.069 0.000 1.215 253 T HN 0.797 nan 8.240 nan 0.000 0.677 254 A N 2.381 124.942 122.820 -0.431 0.000 2.303 254 A HA 0.789 5.108 4.320 -0.002 0.000 0.317 254 A C -2.752 174.600 177.584 -0.386 0.000 1.149 254 A CA -1.802 49.922 52.037 -0.522 0.000 0.822 254 A CB 0.065 nan 19.000 nan 0.000 1.131 254 A HN 0.202 nan 8.150 nan 0.000 0.493 255 P HA 0.101 nan 4.420 nan 0.000 0.261 255 P C -1.955 175.222 177.300 -0.204 0.000 1.183 255 P CA -0.604 62.380 63.100 -0.193 0.000 0.761 255 P CB 0.224 31.836 31.700 -0.147 0.000 0.785 256 P HA -0.249 nan 4.420 nan 0.000 0.217 256 P C 1.068 178.299 177.300 -0.114 0.000 1.151 256 P CA 1.562 64.569 63.100 -0.155 0.000 0.849 256 P CB -0.100 31.531 31.700 -0.115 0.000 0.787 257 D N -0.652 119.701 120.400 -0.078 0.000 2.123 257 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 257 D C 1.999 178.297 176.300 -0.004 0.000 0.976 257 D CA 0.841 54.822 54.000 -0.032 0.000 0.831 257 D CB -1.148 39.642 40.800 -0.017 0.000 0.974 257 D HN 0.083 nan 8.370 nan 0.000 0.469 258 L N 1.017 122.229 121.223 -0.020 0.000 2.012 258 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 258 L C 2.486 179.393 176.870 0.060 0.000 1.073 258 L CA 1.627 56.492 54.840 0.041 0.000 0.748 258 L CB -0.685 41.357 42.059 -0.029 0.000 0.891 258 L HN -0.125 nan 8.230 nan 0.000 0.431 259 R N 0.199 120.678 120.500 -0.036 0.000 2.080 259 R HA -0.142 4.197 4.340 -0.002 0.000 0.236 259 R C 2.167 178.444 176.300 -0.039 0.000 1.137 259 R CA 1.821 57.881 56.100 -0.067 0.000 0.943 259 R CB -1.159 28.946 30.300 -0.326 0.000 0.846 259 R HN 0.551 nan 8.270 nan 0.000 0.431 260 A N 1.243 124.038 122.820 -0.042 0.000 1.927 260 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 260 A C 2.120 179.744 177.584 0.066 0.000 1.185 260 A CA 2.045 54.084 52.037 0.005 0.000 0.639 260 A CB -0.487 18.514 19.000 0.001 0.000 0.820 260 A HN 0.588 nan 8.150 nan 0.000 0.451 261 E N -0.277 119.979 120.200 0.094 0.000 2.015 261 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 261 E C 2.067 178.730 176.600 0.106 0.000 0.991 261 E CA 1.117 57.609 56.400 0.154 0.000 0.802 261 E CB -0.390 29.483 29.700 0.287 0.000 0.759 261 E HN 0.604 nan 8.360 nan 0.000 0.447 262 L N 0.908 122.129 121.223 -0.004 0.000 2.021 262 L HA -0.222 4.117 4.340 -0.002 0.000 0.215 262 L C 2.654 179.602 176.870 0.129 0.000 1.074 262 L CA 1.486 56.250 54.840 -0.126 0.000 0.760 262 L CB -1.033 41.022 42.059 -0.006 0.000 0.889 262 L HN 0.304 nan 8.230 nan 0.000 0.433 263 G N -0.320 108.656 108.800 0.293 0.000 2.476 263 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.218 263 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.218 263 G C 1.879 176.984 174.900 0.341 0.000 1.164 263 G CA 1.699 47.036 45.100 0.396 0.000 0.768 263 G HN 0.429 nan 8.290 nan 0.000 0.560 264 K N 0.393 120.915 120.400 0.203 0.000 1.991 264 K HA 0.008 4.327 4.320 -0.002 0.000 0.207 264 K C 2.172 178.844 176.600 0.119 0.000 1.045 264 K CA 1.730 58.112 56.287 0.158 0.000 0.937 264 K CB -1.180 31.393 32.500 0.121 0.000 0.720 264 K HN 0.266 nan 8.250 nan 0.000 0.438 265 D N 0.407 120.855 120.400 0.080 0.000 2.182 265 D HA -0.071 4.568 4.640 -0.002 0.000 0.201 265 D C 1.600 177.808 176.300 -0.154 0.000 0.986 265 D CA 0.694 54.705 54.000 0.018 0.000 0.847 265 D CB -0.129 40.708 40.800 0.060 0.000 0.942 265 D HN 0.387 nan 8.370 nan 0.000 0.467 266 L N -0.169 120.950 121.223 -0.172 0.000 2.633 266 L HA -0.068 4.271 4.340 -0.002 0.000 0.235 266 L C 1.768 178.708 176.870 0.117 0.000 1.163 266 L CA 0.613 55.369 54.840 -0.140 0.000 0.859 266 L CB -0.110 41.853 42.059 -0.160 0.000 0.973 266 L HN 0.071 nan 8.230 nan 0.000 0.451 267 Q N -1.097 118.764 119.800 0.101 0.000 2.352 267 Q HA 0.058 4.397 4.340 -0.002 0.000 0.212 267 Q C 0.022 176.063 176.000 0.069 0.000 0.888 267 Q CA -0.118 55.698 55.803 0.021 0.000 0.934 267 Q CB 0.666 29.358 28.738 -0.076 0.000 1.093 267 Q HN 0.266 nan 8.270 nan 0.000 0.523 268 E N 1.157 121.448 120.200 0.151 0.000 2.360 268 E HA 0.011 4.360 4.350 -0.002 0.000 0.269 268 E C -1.896 174.823 176.600 0.197 0.000 1.022 268 E CA -1.935 54.580 56.400 0.190 0.000 0.887 268 E CB 0.568 30.439 29.700 0.284 0.000 0.990 268 E HN -0.029 nan 8.360 nan 0.000 0.426 269 P HA -0.178 nan 4.420 nan 0.000 0.219 269 P C 0.614 177.923 177.300 0.015 0.000 1.144 269 P CA 1.257 64.385 63.100 0.047 0.000 0.806 269 P CB 0.300 32.012 31.700 0.021 0.000 0.771 270 E N -2.514 117.707 120.200 0.036 0.000 2.274 270 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 270 E C 1.007 177.385 176.600 -0.370 0.000 0.996 270 E CA 0.901 57.207 56.400 -0.156 0.000 0.840 270 E CB -0.249 29.343 29.700 -0.180 0.000 0.772 270 E HN 0.386 nan 8.360 nan 0.000 0.491 271 F N -0.635 119.281 119.950 -0.057 0.000 2.577 271 F HA 0.199 4.725 4.527 -0.002 0.000 0.276 271 F C 1.099 176.765 175.800 -0.223 0.000 1.032 271 F CA -0.087 57.831 58.000 -0.137 0.000 1.297 271 F CB 0.557 39.609 39.000 0.087 0.000 1.061 271 F HN -0.270 nan 8.300 nan 0.000 0.680 272 S N -0.858 114.931 115.700 0.148 0.000 2.811 272 S HA 0.880 5.349 4.470 -0.002 0.000 0.311 272 S C -0.981 173.634 174.600 0.026 0.000 1.152 272 S CA -0.594 57.647 58.200 0.069 0.000 0.864 272 S CB 1.806 65.104 63.200 0.163 0.000 1.226 272 S HN 0.134 nan 8.310 nan 0.000 0.541 273 A N 0.010 122.837 122.820 0.012 0.000 2.515 273 A HA 0.827 5.146 4.320 -0.002 0.000 0.298 273 A C -0.815 176.764 177.584 -0.008 0.000 1.059 273 A CA -0.757 51.278 52.037 -0.003 0.000 0.698 273 A CB 1.138 20.130 19.000 -0.013 0.000 1.289 273 A HN 0.950 nan 8.150 nan 0.000 0.404 274 K N 0.333 120.722 120.400 -0.019 0.000 2.274 274 K HA 0.853 5.172 4.320 -0.002 0.000 0.262 274 K C -0.448 176.140 176.600 -0.021 0.000 0.961 274 K CA 0.002 56.271 56.287 -0.031 0.000 0.833 274 K CB 1.094 33.564 32.500 -0.050 0.000 1.102 274 K HN 1.954 nan 8.250 nan 0.000 0.436 275 K N 0.217 120.607 120.400 -0.017 0.000 2.523 275 K HA 0.746 5.065 4.320 -0.002 0.000 0.257 275 K C 0.597 177.191 176.600 -0.011 0.000 0.932 275 K CA 0.572 56.852 56.287 -0.012 0.000 0.812 275 K CB 0.297 32.793 32.500 -0.007 0.000 1.326 275 K HN 2.248 nan 8.250 nan 0.000 0.433 276 E N -0.591 119.603 120.200 -0.010 0.000 2.660 276 E HA -0.034 4.315 4.350 -0.002 0.000 0.260 276 E C 1.752 178.346 176.600 -0.009 0.000 1.122 276 E CA 2.751 59.147 56.400 -0.008 0.000 0.755 276 E CB -2.488 27.208 29.700 -0.006 0.000 1.345 276 E HN 2.866 nan 8.360 nan 0.000 0.421 277 G N -1.293 107.498 108.800 -0.016 0.000 2.579 277 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.222 277 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.222 277 G C 0.791 175.673 174.900 -0.030 0.000 1.201 277 G CA 0.630 45.717 45.100 -0.022 0.000 0.710 277 G HN 1.183 nan 8.290 nan 0.000 0.516 278 K N 0.492 120.883 120.400 -0.014 0.000 2.397 278 K HA 0.405 4.724 4.320 -0.002 0.000 0.265 278 K C 0.096 176.683 176.600 -0.021 0.000 0.982 278 K CA 0.333 56.617 56.287 -0.005 0.000 0.931 278 K CB 1.214 33.724 32.500 0.015 0.000 0.943 278 K HN 0.155 nan 8.250 nan 0.000 0.501 279 V N 4.100 124.011 119.914 -0.006 0.000 2.328 279 V HA 0.188 4.307 4.120 -0.002 0.000 0.278 279 V C -0.176 175.958 176.094 0.066 0.000 1.021 279 V CA -0.595 61.700 62.300 -0.007 0.000 0.838 279 V CB 0.501 32.295 31.823 -0.048 0.000 0.999 279 V HN 0.490 nan 8.190 nan 0.000 0.447 280 L N 5.895 127.151 121.223 0.055 0.000 2.297 280 L HA 0.452 4.790 4.340 -0.002 0.000 0.277 280 L C -0.185 176.745 176.870 0.100 0.000 1.040 280 L CA -0.347 54.537 54.840 0.074 0.000 0.867 280 L CB 0.600 42.680 42.059 0.036 0.000 1.244 280 L HN 0.501 nan 8.230 nan 0.000 0.433 281 F N 3.583 123.511 119.950 -0.037 0.000 2.529 281 F HA 0.065 4.591 4.527 -0.002 0.000 0.365 281 F C 1.045 176.792 175.800 -0.088 0.000 1.102 281 F CA -0.103 57.840 58.000 -0.095 0.000 1.271 281 F CB 0.460 39.340 39.000 -0.199 0.000 1.120 281 F HN 0.440 nan 8.300 nan 0.000 0.579 282 N N 4.559 122.843 118.700 -0.694 0.000 2.416 282 N HA -0.065 4.674 4.740 -0.002 0.000 0.265 282 N C -0.502 174.742 175.510 -0.444 0.000 1.195 282 N CA 0.266 53.030 53.050 -0.476 0.000 0.943 282 N CB -0.141 38.072 38.487 -0.456 0.000 1.115 282 N HN 0.714 nan 8.380 nan 0.000 0.481 283 N N 2.163 120.845 118.700 -0.029 0.000 2.389 283 N HA 0.107 4.846 4.740 -0.002 0.000 0.260 283 N C -0.933 174.726 175.510 0.248 0.000 1.191 283 N CA -0.369 52.855 53.050 0.290 0.000 0.885 283 N CB 0.244 39.022 38.487 0.486 0.000 1.162 283 N HN 0.287 nan 8.380 nan 0.000 0.512 284 T N 1.163 115.792 114.554 0.125 0.000 2.905 284 T HA 0.038 4.387 4.350 -0.002 0.000 0.299 284 T C 0.223 175.016 174.700 0.154 0.000 1.024 284 T CA 0.461 62.636 62.100 0.125 0.000 1.151 284 T CB 0.254 69.162 68.868 0.067 0.000 0.987 284 T HN 0.160 nan 8.240 nan 0.000 0.535 285 L N 2.417 123.734 121.223 0.157 0.000 2.334 285 L HA 0.536 4.875 4.340 -0.002 0.000 0.272 285 L C 0.394 177.284 176.870 0.033 0.000 1.020 285 L CA -0.831 54.042 54.840 0.054 0.000 0.812 285 L CB 1.843 43.882 42.059 -0.032 0.000 1.264 285 L HN 0.520 nan 8.230 nan 0.000 0.439 286 S N 1.154 116.776 115.700 -0.130 0.000 2.454 286 S HA 0.649 5.118 4.470 -0.002 0.000 0.306 286 S C -0.943 173.479 174.600 -0.297 0.000 1.100 286 S CA -0.415 57.754 58.200 -0.052 0.000 1.087 286 S CB 0.941 64.130 63.200 -0.018 0.000 1.019 286 S HN 0.224 nan 8.310 nan 0.000 0.480 287 F N 2.720 122.627 119.950 -0.071 0.000 2.375 287 F HA 0.533 5.059 4.527 -0.002 0.000 0.361 287 F C 0.017 175.853 175.800 0.059 0.000 1.117 287 F CA -0.716 57.179 58.000 -0.174 0.000 1.037 287 F CB 0.637 39.227 39.000 -0.684 0.000 1.192 287 F HN 0.322 nan 8.300 nan 0.000 0.452 288 I N 4.290 124.941 120.570 0.135 0.000 2.362 288 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 288 I C -0.841 175.409 176.117 0.222 0.000 0.994 288 I CA -0.935 60.455 61.300 0.150 0.000 1.158 288 I CB 1.652 39.630 38.000 -0.038 0.000 1.315 288 I HN 0.163 nan 8.210 nan 0.000 0.451 289 V N 7.610 127.725 119.914 0.335 0.000 2.357 289 V HA 0.431 4.550 4.120 -0.002 0.000 0.284 289 V C 0.144 176.427 176.094 0.315 0.000 1.018 289 V CA -0.413 62.098 62.300 0.350 0.000 0.841 289 V CB 1.542 33.634 31.823 0.449 0.000 0.991 289 V HN 0.492 nan 8.190 nan 0.000 0.437 290 I N 4.259 124.987 120.570 0.263 0.000 2.392 290 I HA 0.419 4.588 4.170 -0.002 0.000 0.295 290 I C 0.230 176.500 176.117 0.255 0.000 0.985 290 I CA -0.595 60.862 61.300 0.262 0.000 1.221 290 I CB 1.467 39.599 38.000 0.221 0.000 1.366 290 I HN 0.489 nan 8.210 nan 0.000 0.467 291 E N 4.076 124.419 120.200 0.237 0.000 2.313 291 E HA 0.456 4.805 4.350 -0.002 0.000 0.272 291 E C -0.020 176.740 176.600 0.266 0.000 1.038 291 E CA -0.426 56.101 56.400 0.212 0.000 0.863 291 E CB 1.622 31.417 29.700 0.157 0.000 1.060 291 E HN 0.666 nan 8.360 nan 0.000 0.402 292 A N 0.000 122.934 122.820 0.189 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 292 A CA 0.000 52.108 52.037 0.118 0.000 0.836 292 A CB 0.000 19.026 19.000 0.043 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486