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 2aox_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETCNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.345 176.300 0.075 0.000 1.140 5 M CA 0.000 55.337 55.300 0.061 0.000 0.988 5 M CB 0.000 32.658 32.600 0.097 0.000 1.302 6 R N 1.590 122.135 120.500 0.074 0.000 2.393 6 R HA 0.777 5.117 4.340 -0.001 0.000 0.310 6 R C 0.033 176.394 176.300 0.102 0.000 0.968 6 R CA -0.473 55.673 56.100 0.077 0.000 0.867 6 R CB 1.694 32.031 30.300 0.061 0.000 1.124 6 R HN 0.737 nan 8.270 nan 0.000 0.450 7 S N 1.553 117.318 115.700 0.108 0.000 2.593 7 S HA -0.022 4.448 4.470 -0.001 0.000 0.300 7 S C 1.460 176.160 174.600 0.167 0.000 1.267 7 S CA 0.077 58.360 58.200 0.138 0.000 1.065 7 S CB 0.150 63.430 63.200 0.132 0.000 0.807 7 S HN 0.848 nan 8.310 nan 0.000 0.499 8 L N 6.380 127.733 121.223 0.216 0.000 2.187 8 L HA 0.070 4.409 4.340 -0.001 0.000 0.213 8 L C 1.548 178.610 176.870 0.321 0.000 1.100 8 L CA 1.835 56.841 54.840 0.277 0.000 0.765 8 L CB -0.797 41.467 42.059 0.341 0.000 0.904 8 L HN 0.825 nan 8.230 nan 0.000 0.437 9 F N -0.629 119.371 119.950 0.083 0.000 2.771 9 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 9 F C 1.958 177.684 175.800 -0.123 0.000 1.177 9 F CA 0.715 58.623 58.000 -0.153 0.000 1.450 9 F CB -0.282 38.600 39.000 -0.197 0.000 1.114 9 F HN 0.108 nan 8.300 nan 0.000 0.587 10 S N -1.315 114.382 115.700 -0.005 0.000 2.540 10 S HA 0.027 4.496 4.470 -0.001 0.000 0.218 10 S C 0.180 174.757 174.600 -0.040 0.000 0.977 10 S CA 0.032 58.204 58.200 -0.048 0.000 0.918 10 S CB -0.019 63.195 63.200 0.022 0.000 0.806 10 S HN 0.301 nan 8.310 nan 0.000 0.496 11 D N 0.626 121.016 120.400 -0.016 0.000 2.513 11 D HA 0.133 4.772 4.640 -0.001 0.000 0.295 11 D C 0.878 177.215 176.300 0.061 0.000 1.202 11 D CA -0.416 53.605 54.000 0.037 0.000 0.849 11 D CB -0.238 40.609 40.800 0.078 0.000 1.116 11 D HN 0.058 nan 8.370 nan 0.000 0.502 12 H N 2.027 121.029 119.070 -0.113 0.000 2.414 12 H HA -0.228 4.328 4.556 -0.001 0.000 0.290 12 H C 1.483 176.824 175.328 0.022 0.000 1.125 12 H CA 2.302 58.279 56.048 -0.118 0.000 1.207 12 H CB 0.074 29.741 29.762 -0.159 0.000 1.356 12 H HN 0.523 nan 8.280 nan 0.000 0.494 13 G N -0.195 108.730 108.800 0.210 0.000 2.484 13 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.215 13 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.215 13 G C 2.088 177.084 174.900 0.161 0.000 1.219 13 G CA 2.415 47.618 45.100 0.171 0.000 0.791 13 G HN 0.658 nan 8.290 nan 0.000 0.550 14 K N -0.027 120.462 120.400 0.148 0.000 1.987 14 K HA -0.210 4.110 4.320 -0.001 0.000 0.216 14 K C 2.157 178.871 176.600 0.190 0.000 1.051 14 K CA 1.878 58.256 56.287 0.152 0.000 0.942 14 K CB -1.497 31.096 32.500 0.154 0.000 0.722 14 K HN 0.413 nan 8.250 nan 0.000 0.444 15 Y N 1.207 121.567 120.300 0.100 0.000 1.931 15 Y HA -0.376 4.174 4.550 -0.001 0.000 0.240 15 Y C 2.462 178.465 175.900 0.173 0.000 1.189 15 Y CA 2.576 60.762 58.100 0.144 0.000 1.059 15 Y CB -0.883 37.590 38.460 0.021 0.000 0.880 15 Y HN 0.050 nan 8.280 nan 0.000 0.507 16 V N 0.434 120.488 119.914 0.233 0.000 2.222 16 V HA -0.403 3.717 4.120 -0.001 0.000 0.252 16 V C 2.423 178.599 176.094 0.136 0.000 1.060 16 V CA 2.386 64.790 62.300 0.174 0.000 1.027 16 V CB -0.851 31.069 31.823 0.162 0.000 0.644 16 V HN 0.462 nan 8.190 nan 0.000 0.448 17 E N 0.087 120.354 120.200 0.112 0.000 2.108 17 E HA -0.242 4.108 4.350 -0.001 0.000 0.203 17 E C 2.469 179.088 176.600 0.032 0.000 1.022 17 E CA 2.050 58.494 56.400 0.073 0.000 0.823 17 E CB -0.607 29.136 29.700 0.071 0.000 0.744 17 E HN 0.615 nan 8.360 nan 0.000 0.456 18 S N 0.042 115.754 115.700 0.021 0.000 2.338 18 S HA -0.112 4.357 4.470 -0.001 0.000 0.218 18 S C 1.687 176.157 174.600 -0.217 0.000 1.032 18 S CA 0.925 59.090 58.200 -0.059 0.000 0.999 18 S CB -0.505 62.712 63.200 0.029 0.000 0.905 18 S HN 0.301 nan 8.310 nan 0.000 0.439 19 F N 3.090 122.832 119.950 -0.347 0.000 2.085 19 F HA -0.332 4.194 4.527 -0.001 0.000 0.299 19 F C 2.721 178.415 175.800 -0.177 0.000 1.096 19 F CA 2.329 60.104 58.000 -0.375 0.000 1.227 19 F CB -0.707 38.177 39.000 -0.194 0.000 0.983 19 F HN 0.173 nan 8.300 nan 0.000 0.482 20 R N 0.510 121.040 120.500 0.050 0.000 2.091 20 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 20 R C 2.044 178.283 176.300 -0.101 0.000 1.136 20 R CA 1.866 57.976 56.100 0.016 0.000 0.959 20 R CB -1.428 28.914 30.300 0.070 0.000 0.856 20 R HN 0.279 nan 8.270 nan 0.000 0.437 21 R N -0.456 119.969 120.500 -0.125 0.000 2.148 21 R HA 0.029 4.368 4.340 -0.001 0.000 0.227 21 R C 1.992 178.173 176.300 -0.199 0.000 1.103 21 R CA 1.120 57.133 56.100 -0.146 0.000 0.983 21 R CB -1.175 29.014 30.300 -0.185 0.000 0.874 21 R HN 0.598 nan 8.270 nan 0.000 0.451 22 F N 1.391 121.029 119.950 -0.519 0.000 2.113 22 F HA -0.066 4.460 4.527 -0.001 0.000 0.297 22 F C 1.837 177.415 175.800 -0.370 0.000 1.103 22 F CA 1.187 58.822 58.000 -0.608 0.000 1.248 22 F CB -0.358 37.855 39.000 -1.312 0.000 0.999 22 F HN -0.132 nan 8.300 nan 0.000 0.475 23 L N 0.183 120.964 121.223 -0.737 0.000 2.056 23 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 23 L C 2.271 178.942 176.870 -0.333 0.000 1.078 23 L CA 1.200 55.665 54.840 -0.626 0.000 0.749 23 L CB -0.960 40.876 42.059 -0.370 0.000 0.901 23 L HN 0.157 nan 8.230 nan 0.000 0.433 24 N N -0.288 118.317 118.700 -0.159 0.000 2.364 24 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 24 N C 0.583 176.037 175.510 -0.093 0.000 1.022 24 N CA 1.173 54.197 53.050 -0.043 0.000 0.883 24 N CB -0.072 38.483 38.487 0.114 0.000 0.965 24 N HN 0.442 nan 8.380 nan 0.000 0.438 25 H N -1.499 117.440 119.070 -0.217 0.000 2.505 25 H HA 0.340 4.895 4.556 -0.001 0.000 0.260 25 H C -0.357 174.864 175.328 -0.179 0.000 1.168 25 H CA -0.697 55.257 56.048 -0.158 0.000 0.945 25 H CB 0.209 29.906 29.762 -0.108 0.000 1.800 25 H HN 0.018 nan 8.280 nan 0.000 0.586 26 S N -1.663 113.930 115.700 -0.177 0.000 2.570 26 S HA 0.251 4.721 4.470 -0.001 0.000 0.270 26 S C 0.699 175.206 174.600 -0.155 0.000 1.149 26 S CA -0.405 57.680 58.200 -0.192 0.000 0.837 26 S CB 1.680 64.609 63.200 -0.451 0.000 1.124 26 S HN 0.163 nan 8.310 nan 0.000 0.465 27 T N -2.109 112.401 114.554 -0.073 0.000 3.235 27 T HA 0.214 4.564 4.350 -0.001 0.000 0.251 27 T C 1.052 175.751 174.700 -0.002 0.000 1.060 27 T CA 0.580 62.662 62.100 -0.029 0.000 0.949 27 T CB -0.255 68.613 68.868 -0.001 0.000 1.020 27 T HN 0.733 nan 8.240 nan 0.000 0.564 28 E N 2.105 122.279 120.200 -0.044 0.000 2.019 28 E HA -0.356 3.993 4.350 -0.001 0.000 0.208 28 E C 1.888 178.537 176.600 0.081 0.000 1.030 28 E CA 2.203 58.621 56.400 0.030 0.000 0.856 28 E CB -0.712 28.957 29.700 -0.051 0.000 0.781 28 E HN 0.723 nan 8.360 nan 0.000 0.471 29 H N -0.041 119.024 119.070 -0.009 0.000 2.353 29 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 29 H C 2.117 177.475 175.328 0.049 0.000 1.103 29 H CA 2.360 58.428 56.048 0.034 0.000 1.293 29 H CB -0.163 29.601 29.762 0.005 0.000 1.372 29 H HN 0.312 nan 8.280 nan 0.000 0.501 30 Q N -0.334 119.448 119.800 -0.029 0.000 2.167 30 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 30 Q C 2.536 178.512 176.000 -0.040 0.000 0.970 30 Q CA 1.313 57.079 55.803 -0.062 0.000 0.855 30 Q CB -0.640 28.099 28.738 0.001 0.000 0.911 30 Q HN 0.611 nan 8.270 nan 0.000 0.438 31 C N 0.481 119.795 119.300 0.023 0.000 2.413 31 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 31 C C 2.709 177.784 174.990 0.142 0.000 1.236 31 C CA 1.065 60.141 59.018 0.096 0.000 1.735 31 C CB -0.916 26.913 27.740 0.149 0.000 2.031 31 C HN 0.616 nan 8.230 nan 0.000 0.474 32 M N -0.145 119.537 119.600 0.137 0.000 2.296 32 M HA -0.130 4.349 4.480 -0.001 0.000 0.265 32 M C 2.223 178.564 176.300 0.069 0.000 1.064 32 M CA 1.522 56.947 55.300 0.207 0.000 1.109 32 M CB -0.541 32.164 32.600 0.176 0.000 1.396 32 M HN 0.435 nan 8.290 nan 0.000 0.430 33 Q N 1.135 120.887 119.800 -0.079 0.000 2.061 33 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 33 Q C 1.752 177.721 176.000 -0.053 0.000 0.984 33 Q CA 1.903 57.645 55.803 -0.101 0.000 0.846 33 Q CB -0.238 28.410 28.738 -0.149 0.000 0.902 33 Q HN 0.507 nan 8.270 nan 0.000 0.421 34 E N -1.271 118.908 120.200 -0.035 0.000 2.077 34 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 34 E C 1.774 178.313 176.600 -0.102 0.000 0.989 34 E CA 1.005 57.374 56.400 -0.052 0.000 0.800 34 E CB -0.264 29.423 29.700 -0.021 0.000 0.746 34 E HN 0.427 nan 8.360 nan 0.000 0.452 35 F N 1.200 121.001 119.950 -0.248 0.000 2.069 35 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 35 F C 2.267 177.894 175.800 -0.288 0.000 1.113 35 F CA 1.553 59.295 58.000 -0.430 0.000 1.214 35 F CB -0.209 38.267 39.000 -0.874 0.000 0.978 35 F HN 0.039 nan 8.300 nan 0.000 0.474 36 M N 0.035 119.547 119.600 -0.148 0.000 2.202 36 M HA -0.212 4.267 4.480 -0.001 0.000 0.262 36 M C 1.577 177.751 176.300 -0.211 0.000 1.063 36 M CA 1.499 56.706 55.300 -0.154 0.000 1.097 36 M CB -1.314 31.275 32.600 -0.018 0.000 1.382 36 M HN 0.183 nan 8.290 nan 0.000 0.413 37 D N 0.079 120.366 120.400 -0.189 0.000 2.201 37 D HA -0.009 4.630 4.640 -0.001 0.000 0.209 37 D C 1.778 177.958 176.300 -0.200 0.000 0.961 37 D CA 1.014 54.918 54.000 -0.160 0.000 0.861 37 D CB 0.053 40.789 40.800 -0.107 0.000 0.997 37 D HN 0.349 nan 8.370 nan 0.000 0.486 38 K N -0.216 120.036 120.400 -0.247 0.000 2.361 38 K HA 0.155 4.474 4.320 -0.001 0.000 0.194 38 K C 1.572 177.968 176.600 -0.341 0.000 1.032 38 K CA 0.350 56.493 56.287 -0.241 0.000 1.048 38 K CB 0.950 33.345 32.500 -0.176 0.000 0.842 38 K HN -0.142 nan 8.250 nan 0.000 0.526 39 K N -0.083 119.974 120.400 -0.572 0.000 2.412 39 K HA 0.137 4.457 4.320 -0.001 0.000 0.201 39 K C 1.750 177.920 176.600 -0.716 0.000 1.275 39 K CA 0.064 55.901 56.287 -0.750 0.000 0.910 39 K CB -0.253 31.489 32.500 -1.263 0.000 1.346 39 K HN -0.046 nan 8.250 nan 0.000 0.490 40 L N 3.044 123.776 121.223 -0.818 0.000 1.997 40 L HA -0.154 4.185 4.340 -0.001 0.000 0.216 40 L C -1.227 175.473 176.870 -0.284 0.000 1.074 40 L CA 2.190 56.747 54.840 -0.472 0.000 0.763 40 L CB -1.319 40.552 42.059 -0.313 0.000 0.890 40 L HN 0.022 nan 8.230 nan 0.000 0.434 41 P HA -0.217 nan 4.420 nan 0.000 0.216 41 P C 1.573 178.786 177.300 -0.146 0.000 1.167 41 P CA 2.281 65.277 63.100 -0.173 0.000 0.933 41 P CB -0.541 31.062 31.700 -0.161 0.000 0.793 42 G N -1.194 107.516 108.800 -0.149 0.000 2.462 42 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 42 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 42 G C 1.517 176.374 174.900 -0.071 0.000 1.121 42 G CA 0.568 45.608 45.100 -0.100 0.000 0.758 42 G HN 0.246 nan 8.290 nan 0.000 0.559 43 I N 1.002 121.513 120.570 -0.099 0.000 2.133 43 I HA -0.097 4.072 4.170 -0.001 0.000 0.238 43 I C 2.191 178.290 176.117 -0.030 0.000 1.074 43 I CA 1.015 62.294 61.300 -0.035 0.000 1.342 43 I CB -0.211 37.770 38.000 -0.032 0.000 1.053 43 I HN 0.245 nan 8.210 nan 0.000 0.404 44 I N -0.514 119.987 120.570 -0.114 0.000 3.684 44 I HA 0.200 4.369 4.170 -0.001 0.000 0.308 44 I C 1.740 177.846 176.117 -0.018 0.000 1.263 44 I CA 0.246 61.456 61.300 -0.150 0.000 1.174 44 I CB -0.991 36.784 38.000 -0.375 0.000 1.021 44 I HN -0.011 nan 8.210 nan 0.000 0.451 45 G N 1.171 109.968 108.800 -0.005 0.000 2.625 45 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.214 45 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.214 45 G C 1.441 176.398 174.900 0.096 0.000 1.132 45 G CA 0.080 45.186 45.100 0.010 0.000 0.782 45 G HN 0.539 nan 8.290 nan 0.000 0.538 46 R N -0.683 119.905 120.500 0.147 0.000 2.544 46 R HA 0.224 4.563 4.340 -0.001 0.000 0.426 46 R C 1.720 178.109 176.300 0.149 0.000 0.943 46 R CA -0.130 56.087 56.100 0.195 0.000 1.162 46 R CB 0.084 30.448 30.300 0.107 0.000 1.588 46 R HN 0.473 nan 8.270 nan 0.000 0.563 47 I N -3.433 117.196 120.570 0.098 0.000 3.001 47 I HA 0.162 4.332 4.170 -0.001 0.000 0.268 47 I C 1.386 177.389 176.117 -0.190 0.000 1.267 47 I CA 1.316 62.610 61.300 -0.009 0.000 1.472 47 I CB 0.108 38.107 38.000 -0.001 0.000 1.089 47 I HN 0.055 nan 8.210 nan 0.000 0.468 48 G N 0.305 108.800 108.800 -0.508 0.000 2.833 48 G HA2 0.022 3.981 3.960 -0.001 0.000 0.210 48 G HA3 0.022 3.981 3.960 -0.001 0.000 0.210 48 G C 0.032 174.696 174.900 -0.393 0.000 1.139 48 G CA -0.205 44.307 45.100 -0.981 0.000 0.771 48 G HN 0.274 nan 8.290 nan 0.000 0.535 49 D N 1.547 121.957 120.400 0.016 0.000 2.752 49 D HA 0.163 4.803 4.640 -0.001 0.000 0.225 49 D C 1.643 177.959 176.300 0.026 0.000 1.104 49 D CA 1.773 55.850 54.000 0.129 0.000 0.832 49 D CB 0.264 41.139 40.800 0.124 0.000 1.161 49 D HN 0.431 nan 8.370 nan 0.000 0.505 50 T N -1.001 113.576 114.554 0.038 0.000 7.578 50 T HA -0.290 4.059 4.350 -0.001 0.000 0.299 50 T C 0.067 174.754 174.700 -0.022 0.000 2.097 50 T CA 1.276 63.382 62.100 0.009 0.000 3.248 50 T CB -1.732 67.139 68.868 0.006 0.000 2.014 50 T HN 0.570 nan 8.240 nan 0.000 1.198 51 K N 1.205 121.572 120.400 -0.055 0.000 2.164 51 K HA 0.631 4.950 4.320 -0.001 0.000 0.258 51 K C 1.017 177.574 176.600 -0.072 0.000 0.951 51 K CA -0.124 56.117 56.287 -0.077 0.000 0.844 51 K CB 1.821 34.252 32.500 -0.115 0.000 1.099 51 K HN 0.269 nan 8.250 nan 0.000 0.435 52 S N 0.861 116.526 115.700 -0.058 0.000 2.597 52 S HA 0.024 4.494 4.470 -0.001 0.000 0.224 52 S C 0.095 174.661 174.600 -0.057 0.000 0.955 52 S CA -0.168 58.005 58.200 -0.045 0.000 0.933 52 S CB -0.045 63.136 63.200 -0.032 0.000 0.788 52 S HN 0.681 nan 8.310 nan 0.000 0.488 53 E N 0.700 120.851 120.200 -0.081 0.000 2.406 53 E HA 0.317 4.666 4.350 -0.001 0.000 0.297 53 E C -1.716 174.820 176.600 -0.106 0.000 0.917 53 E CA -0.465 55.884 56.400 -0.086 0.000 0.795 53 E CB 1.318 30.967 29.700 -0.086 0.000 1.285 53 E HN 0.405 nan 8.360 nan 0.000 0.400 54 I N 4.571 125.079 120.570 -0.104 0.000 2.315 54 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 54 I C 0.121 176.223 176.117 -0.024 0.000 1.006 54 I CA -0.566 60.675 61.300 -0.098 0.000 1.265 54 I CB 1.076 38.989 38.000 -0.145 0.000 1.387 54 I HN 0.170 nan 8.210 nan 0.000 0.475 55 K N 7.780 128.192 120.400 0.020 0.000 2.183 55 K HA 0.629 4.948 4.320 -0.001 0.000 0.274 55 K C -0.767 176.072 176.600 0.398 0.000 1.009 55 K CA -0.506 55.865 56.287 0.140 0.000 0.888 55 K CB 2.027 34.462 32.500 -0.108 0.000 1.078 55 K HN 0.518 nan 8.250 nan 0.000 0.459 56 I N 4.133 124.959 120.570 0.426 0.000 2.439 56 I HA 0.167 4.337 4.170 -0.001 0.000 0.285 56 I C -1.061 175.103 176.117 0.079 0.000 1.021 56 I CA -1.048 60.446 61.300 0.323 0.000 1.091 56 I CB 1.559 39.733 38.000 0.291 0.000 1.242 56 I HN 0.298 nan 8.210 nan 0.000 0.439 57 L N 7.175 128.218 121.223 -0.300 0.000 2.272 57 L HA 0.516 4.856 4.340 -0.001 0.000 0.289 57 L C 0.111 176.545 176.870 -0.727 0.000 1.032 57 L CA 0.111 54.478 54.840 -0.789 0.000 0.810 57 L CB 1.426 42.574 42.059 -1.520 0.000 1.205 57 L HN 0.630 nan 8.230 nan 0.000 0.422 58 S N 6.403 121.724 115.700 -0.632 0.000 2.530 58 S HA 0.598 5.067 4.470 -0.001 0.000 0.322 58 S C -0.490 173.814 174.600 -0.494 0.000 1.085 58 S CA -0.842 56.889 58.200 -0.783 0.000 1.096 58 S CB 0.757 63.687 63.200 -0.450 0.000 0.988 58 S HN 0.445 nan 8.310 nan 0.000 0.466 59 I N 3.503 123.767 120.570 -0.511 0.000 2.281 59 I HA 0.574 4.744 4.170 -0.001 0.000 0.293 59 I C 0.964 177.004 176.117 -0.128 0.000 1.085 59 I CA 0.446 61.538 61.300 -0.348 0.000 1.257 59 I CB -0.448 37.277 38.000 -0.458 0.000 1.430 59 I HN 1.132 nan 8.210 nan 0.000 0.489 60 G N 3.969 112.752 108.800 -0.028 0.000 3.326 60 G HA2 0.034 3.994 3.960 -0.001 0.000 0.681 60 G HA3 0.034 3.994 3.960 -0.001 0.000 0.681 60 G C 0.180 175.190 174.900 0.182 0.000 1.255 60 G CA -0.536 44.616 45.100 0.086 0.000 0.976 60 G HN 0.916 nan 8.290 nan 0.000 0.563 61 G N 0.050 108.981 108.800 0.218 0.000 3.518 61 G HA2 0.496 4.456 3.960 -0.001 0.000 0.273 61 G HA3 0.496 4.456 3.960 -0.001 0.000 0.273 61 G C 1.316 176.389 174.900 0.289 0.000 1.199 61 G CA 0.879 46.204 45.100 0.376 0.000 0.899 61 G HN 1.544 nan 8.290 nan 0.000 0.533 62 G N 0.171 109.092 108.800 0.202 0.000 2.494 62 G HA2 0.272 4.231 3.960 -0.001 0.000 0.216 62 G HA3 0.272 4.231 3.960 -0.001 0.000 0.216 62 G C 1.046 176.032 174.900 0.144 0.000 1.140 62 G CA 0.872 46.056 45.100 0.140 0.000 0.801 62 G HN 0.566 nan 8.290 nan 0.000 0.536 63 A N 0.654 123.575 122.820 0.168 0.000 3.106 63 A HA 0.614 4.933 4.320 -0.001 0.000 0.306 63 A C 1.885 179.506 177.584 0.062 0.000 1.192 63 A CA 0.624 52.750 52.037 0.149 0.000 0.994 63 A CB -0.246 18.868 19.000 0.191 0.000 1.107 63 A HN 0.294 nan 8.150 nan 0.000 0.585 64 G N 1.598 110.340 108.800 -0.098 0.000 2.574 64 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.220 64 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.220 64 G C 1.390 176.165 174.900 -0.209 0.000 1.173 64 G CA 1.356 46.179 45.100 -0.462 0.000 0.772 64 G HN 0.688 nan 8.290 nan 0.000 0.585 65 E N 0.746 120.895 120.200 -0.085 0.000 2.171 65 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 65 E C 2.402 179.060 176.600 0.096 0.000 0.997 65 E CA 1.032 57.443 56.400 0.018 0.000 0.810 65 E CB -0.500 29.231 29.700 0.051 0.000 0.738 65 E HN 0.430 nan 8.360 nan 0.000 0.467 66 I N 1.862 122.506 120.570 0.124 0.000 2.333 66 I HA -0.129 4.040 4.170 -0.001 0.000 0.246 66 I C 1.585 177.760 176.117 0.096 0.000 1.106 66 I CA 1.075 62.449 61.300 0.122 0.000 1.411 66 I CB -1.144 36.935 38.000 0.133 0.000 1.082 66 I HN 0.002 nan 8.210 nan 0.000 0.420 67 D N 1.158 121.627 120.400 0.115 0.000 2.104 67 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 67 D C 2.413 178.838 176.300 0.209 0.000 0.994 67 D CA 1.166 55.288 54.000 0.203 0.000 0.830 67 D CB -0.158 40.847 40.800 0.342 0.000 0.959 67 D HN 0.187 nan 8.370 nan 0.000 0.452 68 L N 0.192 121.516 121.223 0.168 0.000 2.079 68 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 68 L C 2.465 179.416 176.870 0.136 0.000 1.081 68 L CA 1.139 56.086 54.840 0.179 0.000 0.752 68 L CB -0.317 41.817 42.059 0.126 0.000 0.896 68 L HN 0.127 nan 8.230 nan 0.000 0.433 69 Q N -0.211 119.653 119.800 0.106 0.000 2.167 69 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 69 Q C 2.270 178.312 176.000 0.069 0.000 0.970 69 Q CA 1.006 56.855 55.803 0.077 0.000 0.855 69 Q CB 0.216 28.992 28.738 0.065 0.000 0.911 69 Q HN 0.476 nan 8.270 nan 0.000 0.438 70 I N 0.504 121.131 120.570 0.095 0.000 2.202 70 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 70 I C 2.218 178.387 176.117 0.087 0.000 1.091 70 I CA 1.113 62.470 61.300 0.094 0.000 1.368 70 I CB -0.947 37.151 38.000 0.163 0.000 1.058 70 I HN 0.329 nan 8.210 nan 0.000 0.410 71 L N 0.510 121.810 121.223 0.127 0.000 2.013 71 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 71 L C 2.861 179.774 176.870 0.071 0.000 1.073 71 L CA 1.834 56.738 54.840 0.107 0.000 0.753 71 L CB -0.850 41.292 42.059 0.140 0.000 0.890 71 L HN 0.298 nan 8.230 nan 0.000 0.432 72 S N -0.045 115.696 115.700 0.069 0.000 2.372 72 S HA -0.227 4.242 4.470 -0.001 0.000 0.227 72 S C 2.074 176.686 174.600 0.020 0.000 1.044 72 S CA 1.579 59.806 58.200 0.045 0.000 1.050 72 S CB -0.083 63.142 63.200 0.041 0.000 0.901 72 S HN 0.299 nan 8.310 nan 0.000 0.447 73 K N 0.524 120.927 120.400 0.005 0.000 2.155 73 K HA 0.117 4.436 4.320 -0.001 0.000 0.203 73 K C 2.169 178.760 176.600 -0.015 0.000 1.052 73 K CA 0.878 57.149 56.287 -0.026 0.000 0.948 73 K CB -0.853 31.612 32.500 -0.058 0.000 0.728 73 K HN 0.397 nan 8.250 nan 0.000 0.448 74 V N 1.816 121.736 119.914 0.010 0.000 2.548 74 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 74 V C 2.295 178.454 176.094 0.109 0.000 1.055 74 V CA 1.423 63.756 62.300 0.055 0.000 1.065 74 V CB -0.364 31.479 31.823 0.033 0.000 0.681 74 V HN 0.337 nan 8.190 nan 0.000 0.462 75 Q N -0.165 119.675 119.800 0.067 0.000 2.119 75 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 75 Q C 2.433 178.456 176.000 0.038 0.000 0.972 75 Q CA 1.515 57.357 55.803 0.065 0.000 0.847 75 Q CB -0.336 28.430 28.738 0.046 0.000 0.903 75 Q HN 0.661 nan 8.270 nan 0.000 0.433 76 A N 0.911 123.735 122.820 0.007 0.000 1.902 76 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 76 A C 2.044 179.581 177.584 -0.078 0.000 1.181 76 A CA 1.721 53.739 52.037 -0.030 0.000 0.623 76 A CB -0.442 18.534 19.000 -0.040 0.000 0.818 76 A HN 0.225 nan 8.150 nan 0.000 0.443 77 Q N -1.583 118.152 119.800 -0.109 0.000 2.172 77 Q HA -0.045 4.295 4.340 -0.001 0.000 0.200 77 Q C -0.546 175.132 176.000 -0.537 0.000 0.964 77 Q CA 1.185 56.800 55.803 -0.314 0.000 0.855 77 Q CB -0.160 28.381 28.738 -0.328 0.000 0.918 77 Q HN 0.686 nan 8.270 nan 0.000 0.444 78 Y N 0.156 120.437 120.300 -0.031 0.000 2.748 78 Y HA 0.416 4.966 4.550 -0.001 0.000 0.359 78 Y C -2.191 173.698 175.900 -0.018 0.000 1.030 78 Y CA -3.094 54.992 58.100 -0.024 0.000 1.169 78 Y CB 1.007 39.453 38.460 -0.024 0.000 1.127 78 Y HN 0.041 nan 8.280 nan 0.000 0.644 79 P HA 0.155 nan 4.420 nan 0.000 0.268 79 P C 1.063 178.394 177.300 0.052 0.000 1.204 79 P CA 1.304 64.427 63.100 0.038 0.000 0.768 79 P CB 1.109 32.812 31.700 0.005 0.000 0.842 80 G N 1.360 110.184 108.800 0.041 0.000 2.396 80 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 80 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 80 G C 0.130 175.050 174.900 0.033 0.000 1.069 80 G CA 0.170 45.290 45.100 0.033 0.000 0.633 80 G HN 0.552 nan 8.290 nan 0.000 0.517 81 V N 2.532 122.478 119.914 0.052 0.000 2.540 81 V HA 0.341 4.461 4.120 -0.001 0.000 0.297 81 V C 1.722 177.818 176.094 0.003 0.000 1.024 81 V CA -0.252 62.065 62.300 0.029 0.000 1.105 81 V CB 0.568 32.417 31.823 0.042 0.000 0.938 81 V HN 0.930 nan 8.190 nan 0.000 0.482 82 C N 7.517 126.807 119.300 -0.017 0.000 2.662 82 C HA 0.506 4.965 4.460 -0.001 0.000 0.420 82 C C 0.083 175.043 174.990 -0.050 0.000 1.314 82 C CA -0.457 58.542 59.018 -0.031 0.000 1.963 82 C CB -1.289 26.431 27.740 -0.034 0.000 2.686 82 C HN 0.773 nan 8.230 nan 0.000 0.609 83 I N 5.687 126.218 120.570 -0.066 0.000 2.465 83 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 83 I C -0.029 176.012 176.117 -0.127 0.000 1.014 83 I CA -0.123 61.128 61.300 -0.081 0.000 1.093 83 I CB 1.311 39.268 38.000 -0.071 0.000 1.267 83 I HN 0.768 nan 8.210 nan 0.000 0.431 84 N N 5.247 123.895 118.700 -0.086 0.000 2.469 84 N HA 0.197 4.937 4.740 -0.001 0.000 0.253 84 N C -1.047 174.453 175.510 -0.016 0.000 0.970 84 N CA -0.383 52.617 53.050 -0.083 0.000 0.940 84 N CB 0.697 39.156 38.487 -0.047 0.000 1.128 84 N HN 0.516 nan 8.380 nan 0.000 0.503 85 N N 3.325 121.930 118.700 -0.159 0.000 2.511 85 N HA 0.163 4.902 4.740 -0.001 0.000 0.249 85 N C -1.217 174.220 175.510 -0.121 0.000 0.971 85 N CA -0.128 52.861 53.050 -0.101 0.000 0.938 85 N CB 0.983 39.339 38.487 -0.218 0.000 1.131 85 N HN 0.579 nan 8.380 nan 0.000 0.505 86 E N 1.318 121.494 120.200 -0.040 0.000 2.214 86 E HA 0.408 4.757 4.350 -0.001 0.000 0.274 86 E C -0.602 175.840 176.600 -0.262 0.000 0.977 86 E CA -0.922 55.393 56.400 -0.142 0.000 0.827 86 E CB 2.494 32.268 29.700 0.123 0.000 1.130 86 E HN 0.181 nan 8.360 nan 0.000 0.394 87 V N 2.418 122.123 119.914 -0.349 0.000 2.487 87 V HA 0.188 4.308 4.120 -0.001 0.000 0.298 87 V C -0.333 175.691 176.094 -0.116 0.000 1.028 87 V CA -0.783 61.361 62.300 -0.260 0.000 0.860 87 V CB 1.939 33.544 31.823 -0.363 0.000 0.991 87 V HN 0.413 nan 8.190 nan 0.000 0.427 88 V N 4.342 124.183 119.914 -0.121 0.000 2.257 88 V HA 0.453 4.572 4.120 -0.001 0.000 0.269 88 V C -0.240 175.859 176.094 0.008 0.000 1.040 88 V CA -0.306 61.961 62.300 -0.056 0.000 0.813 88 V CB 1.063 32.736 31.823 -0.250 0.000 1.065 88 V HN 0.942 nan 8.190 nan 0.000 0.457 89 E N 7.601 127.850 120.200 0.081 0.000 2.222 89 E HA 0.532 4.881 4.350 -0.001 0.000 0.267 89 E C -2.136 174.517 176.600 0.089 0.000 0.884 89 E CA -2.011 54.444 56.400 0.091 0.000 0.764 89 E CB 2.731 32.505 29.700 0.123 0.000 1.169 89 E HN 0.222 nan 8.360 nan 0.000 0.413 90 P HA 0.002 nan 4.420 nan 0.000 0.226 90 P C 0.144 177.469 177.300 0.042 0.000 1.161 90 P CA 0.130 63.266 63.100 0.059 0.000 0.804 90 P CB 0.437 32.168 31.700 0.052 0.000 0.829 91 S N -0.247 115.477 115.700 0.039 0.000 2.448 91 S HA 0.433 4.902 4.470 -0.001 0.000 0.279 91 S C 1.439 176.052 174.600 0.022 0.000 1.195 91 S CA -0.159 58.060 58.200 0.031 0.000 1.051 91 S CB 0.199 63.423 63.200 0.041 0.000 0.948 91 S HN 0.102 nan 8.310 nan 0.000 0.493 92 A N 4.778 127.598 122.820 0.001 0.000 1.933 92 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 92 A C 2.198 179.763 177.584 -0.031 0.000 1.175 92 A CA 1.870 53.893 52.037 -0.023 0.000 0.628 92 A CB -1.544 17.436 19.000 -0.034 0.000 0.814 92 A HN 1.050 nan 8.150 nan 0.000 0.444 93 E N -0.417 119.774 120.200 -0.016 0.000 2.097 93 E HA -0.290 4.059 4.350 -0.001 0.000 0.196 93 E C 2.020 178.624 176.600 0.007 0.000 1.000 93 E CA 1.744 58.140 56.400 -0.007 0.000 0.804 93 E CB -0.674 29.039 29.700 0.022 0.000 0.740 93 E HN 0.715 nan 8.360 nan 0.000 0.454 94 Q N -0.296 119.522 119.800 0.030 0.000 1.965 94 Q HA -0.002 4.337 4.340 -0.001 0.000 0.200 94 Q C 2.598 178.630 176.000 0.053 0.000 0.981 94 Q CA 1.298 57.135 55.803 0.058 0.000 0.834 94 Q CB -0.456 28.334 28.738 0.087 0.000 0.900 94 Q HN 0.671 nan 8.270 nan 0.000 0.426 95 I N 1.142 121.717 120.570 0.007 0.000 2.113 95 I HA -0.383 3.786 4.170 -0.001 0.000 0.242 95 I C 2.422 178.396 176.117 -0.239 0.000 1.057 95 I CA 1.433 62.641 61.300 -0.152 0.000 1.314 95 I CB -0.597 37.272 38.000 -0.218 0.000 1.022 95 I HN 0.150 nan 8.210 nan 0.000 0.408 96 A N 0.736 123.456 122.820 -0.167 0.000 1.903 96 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 96 A C 2.313 179.827 177.584 -0.116 0.000 1.191 96 A CA 2.284 54.226 52.037 -0.158 0.000 0.638 96 A CB -0.616 18.325 19.000 -0.098 0.000 0.823 96 A HN 0.417 nan 8.150 nan 0.000 0.451 97 K N -2.102 118.269 120.400 -0.048 0.000 2.002 97 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 97 K C 2.010 178.612 176.600 0.003 0.000 1.048 97 K CA 1.580 57.856 56.287 -0.018 0.000 0.930 97 K CB -0.486 32.018 32.500 0.006 0.000 0.714 97 K HN 0.503 nan 8.250 nan 0.000 0.438 98 Y N 2.630 122.872 120.300 -0.097 0.000 2.002 98 Y HA -0.364 4.185 4.550 -0.001 0.000 0.268 98 Y C 2.095 177.910 175.900 -0.141 0.000 1.177 98 Y CA 1.762 59.829 58.100 -0.055 0.000 1.111 98 Y CB -0.263 38.210 38.460 0.022 0.000 0.952 98 Y HN -0.025 nan 8.280 nan 0.000 0.491 99 K N -0.094 120.251 120.400 -0.091 0.000 2.052 99 K HA -0.299 4.021 4.320 -0.001 0.000 0.215 99 K C 1.929 178.476 176.600 -0.088 0.000 1.053 99 K CA 2.283 58.419 56.287 -0.253 0.000 0.934 99 K CB -0.426 31.779 32.500 -0.492 0.000 0.717 99 K HN 0.538 nan 8.250 nan 0.000 0.450 100 E N 0.743 120.897 120.200 -0.078 0.000 2.086 100 E HA -0.249 4.100 4.350 -0.001 0.000 0.200 100 E C 2.074 178.662 176.600 -0.020 0.000 1.012 100 E CA 1.336 57.709 56.400 -0.044 0.000 0.812 100 E CB -0.266 29.411 29.700 -0.038 0.000 0.743 100 E HN 0.132 nan 8.360 nan 0.000 0.453 101 L N 1.010 122.221 121.223 -0.020 0.000 2.042 101 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 101 L C 2.267 179.139 176.870 0.004 0.000 1.076 101 L CA 1.442 56.268 54.840 -0.022 0.000 0.749 101 L CB -0.344 41.670 42.059 -0.075 0.000 0.893 101 L HN -0.027 nan 8.230 nan 0.000 0.432 102 V N -0.077 119.851 119.914 0.022 0.000 2.295 102 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 102 V C 2.793 178.926 176.094 0.065 0.000 1.049 102 V CA 1.684 64.006 62.300 0.037 0.000 1.024 102 V CB -1.743 30.085 31.823 0.009 0.000 0.648 102 V HN 0.589 nan 8.190 nan 0.000 0.447 103 A N 0.256 123.104 122.820 0.047 0.000 1.978 103 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 103 A C 2.081 179.691 177.584 0.044 0.000 1.170 103 A CA 1.825 53.890 52.037 0.048 0.000 0.636 103 A CB -0.423 18.591 19.000 0.025 0.000 0.810 103 A HN 0.660 nan 8.150 nan 0.000 0.448 104 K N -0.364 120.056 120.400 0.034 0.000 2.437 104 K HA 0.128 4.447 4.320 -0.001 0.000 0.198 104 K C -0.411 176.214 176.600 0.041 0.000 1.024 104 K CA 0.167 56.473 56.287 0.030 0.000 1.148 104 K CB 0.223 32.733 32.500 0.017 0.000 0.860 104 K HN 0.251 nan 8.250 nan 0.000 0.515 105 T N 0.420 115.010 114.554 0.059 0.000 2.888 105 T HA 0.313 4.662 4.350 -0.001 0.000 0.284 105 T C -0.152 174.598 174.700 0.084 0.000 1.017 105 T CA -0.500 61.642 62.100 0.071 0.000 1.022 105 T CB 2.050 70.970 68.868 0.087 0.000 1.013 105 T HN -0.084 nan 8.240 nan 0.000 0.465 106 S N 1.283 117.028 115.700 0.075 0.000 2.758 106 S HA 0.448 4.917 4.470 -0.001 0.000 0.292 106 S C 0.716 175.365 174.600 0.082 0.000 1.131 106 S CA -0.799 57.444 58.200 0.073 0.000 0.997 106 S CB 0.493 63.725 63.200 0.053 0.000 1.111 106 S HN 0.939 nan 8.310 nan 0.000 0.552 107 N N 0.046 118.788 118.700 0.071 0.000 2.735 107 N HA -0.140 4.599 4.740 -0.001 0.000 0.248 107 N C -0.804 174.758 175.510 0.086 0.000 1.083 107 N CA 0.228 53.319 53.050 0.068 0.000 0.703 107 N CB -0.819 37.702 38.487 0.057 0.000 1.005 107 N HN 0.445 nan 8.380 nan 0.000 0.550 108 L N -0.378 120.910 121.223 0.108 0.000 3.186 108 L HA 0.182 4.522 4.340 -0.001 0.000 0.292 108 L C 1.570 178.506 176.870 0.111 0.000 1.303 108 L CA 0.421 55.343 54.840 0.136 0.000 0.940 108 L CB 0.378 42.585 42.059 0.246 0.000 1.358 108 L HN 0.250 nan 8.230 nan 0.000 0.581 109 E N 0.172 120.416 120.200 0.074 0.000 2.250 109 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 109 E C 1.127 177.747 176.600 0.033 0.000 0.986 109 E CA 0.692 57.127 56.400 0.059 0.000 0.849 109 E CB -0.363 29.366 29.700 0.049 0.000 0.797 109 E HN 0.646 nan 8.360 nan 0.000 0.482 110 N N 0.040 118.752 118.700 0.020 0.000 2.389 110 N HA 0.284 5.023 4.740 -0.001 0.000 0.237 110 N C -0.957 174.529 175.510 -0.040 0.000 1.148 110 N CA -0.225 52.824 53.050 -0.003 0.000 0.854 110 N CB 1.176 39.666 38.487 0.006 0.000 1.115 110 N HN 0.159 nan 8.380 nan 0.000 0.492 111 V N 0.538 120.413 119.914 -0.065 0.000 2.760 111 V HA 0.605 4.724 4.120 -0.001 0.000 0.309 111 V C -0.079 175.869 176.094 -0.244 0.000 1.077 111 V CA -1.040 61.139 62.300 -0.201 0.000 0.910 111 V CB 1.538 33.194 31.823 -0.279 0.000 1.008 111 V HN 0.114 nan 8.190 nan 0.000 0.424 112 K N 3.233 123.439 120.400 -0.324 0.000 2.323 112 K HA 0.861 5.180 4.320 -0.001 0.000 0.259 112 K C -1.270 175.088 176.600 -0.405 0.000 0.947 112 K CA -0.395 55.756 56.287 -0.226 0.000 0.819 112 K CB 1.359 33.794 32.500 -0.108 0.000 1.109 112 K HN 0.506 nan 8.250 nan 0.000 0.429 113 F N 0.673 120.515 119.950 -0.181 0.000 2.470 113 F HA 0.759 5.286 4.527 -0.001 0.000 0.329 113 F C 0.692 176.157 175.800 -0.559 0.000 1.072 113 F CA -0.774 56.921 58.000 -0.508 0.000 0.989 113 F CB 2.758 41.263 39.000 -0.824 0.000 1.193 113 F HN 0.645 nan 8.300 nan 0.000 0.481 114 A N 2.674 125.132 122.820 -0.603 0.000 2.509 114 A HA 0.426 4.745 4.320 -0.001 0.000 0.282 114 A C -1.791 175.409 177.584 -0.641 0.000 1.054 114 A CA -0.626 51.164 52.037 -0.413 0.000 0.820 114 A CB 0.593 19.460 19.000 -0.222 0.000 1.333 114 A HN 0.743 nan 8.150 nan 0.000 0.409 115 W N 2.791 123.903 121.300 -0.313 0.000 2.469 115 W HA 0.449 5.109 4.660 -0.000 0.000 0.320 115 W C -0.539 175.776 176.519 -0.340 0.000 1.086 115 W CA -0.211 56.930 57.345 -0.339 0.000 1.211 115 W CB 1.191 30.510 29.460 -0.234 0.000 1.298 115 W HN 0.617 nan 8.180 nan 0.000 0.525 116 H N 2.035 121.232 119.070 0.212 0.000 2.539 116 H HA 0.156 4.712 4.556 -0.001 0.000 0.332 116 H C -0.242 175.172 175.328 0.144 0.000 1.031 116 H CA -0.738 55.414 56.048 0.173 0.000 1.206 116 H CB 2.070 31.945 29.762 0.189 0.000 1.446 116 H HN 0.187 nan 8.280 nan 0.000 0.496 117 K N 4.500 125.041 120.400 0.234 0.000 2.219 117 K HA 0.129 4.449 4.320 -0.001 0.000 0.280 117 K C -0.361 176.322 176.600 0.138 0.000 1.104 117 K CA 0.028 56.404 56.287 0.149 0.000 0.925 117 K CB 0.204 32.764 32.500 0.100 0.000 1.261 117 K HN 0.895 nan 8.250 nan 0.000 0.445 118 E N 0.874 121.156 120.200 0.137 0.000 2.331 118 E HA 0.124 4.473 4.350 -0.001 0.000 0.263 118 E C -1.269 175.400 176.600 0.114 0.000 1.224 118 E CA -1.053 55.421 56.400 0.123 0.000 0.898 118 E CB 0.376 30.167 29.700 0.152 0.000 1.591 118 E HN 0.343 nan 8.360 nan 0.000 0.463 119 T N -1.976 112.646 114.554 0.113 0.000 2.945 119 T HA 0.342 4.692 4.350 -0.001 0.000 0.286 119 T C 1.251 176.038 174.700 0.145 0.000 1.025 119 T CA -0.015 62.148 62.100 0.105 0.000 1.039 119 T CB 1.484 70.403 68.868 0.084 0.000 1.068 119 T HN 0.703 nan 8.240 nan 0.000 0.497 120 S N 1.457 117.236 115.700 0.133 0.000 2.372 120 S HA -0.224 4.245 4.470 -0.001 0.000 0.227 120 S C 2.220 176.963 174.600 0.238 0.000 1.044 120 S CA 1.872 60.204 58.200 0.220 0.000 1.050 120 S CB -1.339 61.975 63.200 0.190 0.000 0.901 120 S HN 0.813 nan 8.310 nan 0.000 0.447 121 S N 1.779 117.554 115.700 0.124 0.000 2.343 121 S HA -0.186 4.283 4.470 -0.001 0.000 0.219 121 S C 1.991 176.603 174.600 0.019 0.000 1.033 121 S CA 1.566 59.789 58.200 0.039 0.000 1.014 121 S CB -0.716 62.496 63.200 0.021 0.000 0.915 121 S HN 0.753 nan 8.310 nan 0.000 0.435 122 E N -0.471 119.763 120.200 0.057 0.000 2.038 122 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 122 E C 1.954 178.584 176.600 0.050 0.000 1.000 122 E CA 1.648 58.073 56.400 0.041 0.000 0.803 122 E CB -0.534 29.203 29.700 0.062 0.000 0.750 122 E HN 0.753 nan 8.360 nan 0.000 0.448 123 Y N 2.191 122.496 120.300 0.008 0.000 2.069 123 Y HA -0.378 4.171 4.550 -0.001 0.000 0.278 123 Y C 2.721 178.607 175.900 -0.023 0.000 1.175 123 Y CA 2.578 60.693 58.100 0.024 0.000 1.134 123 Y CB -0.361 38.163 38.460 0.108 0.000 0.965 123 Y HN 0.048 nan 8.280 nan 0.000 0.498 124 Q N -0.175 119.652 119.800 0.045 0.000 2.061 124 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 124 Q C 2.235 177.990 176.000 -0.409 0.000 0.984 124 Q CA 2.581 58.144 55.803 -0.401 0.000 0.846 124 Q CB -0.381 27.907 28.738 -0.751 0.000 0.902 124 Q HN 0.533 nan 8.270 nan 0.000 0.421 125 S N 0.591 116.135 115.700 -0.259 0.000 2.359 125 S HA -0.205 4.264 4.470 -0.001 0.000 0.222 125 S C 1.825 176.321 174.600 -0.173 0.000 1.038 125 S CA 1.495 59.578 58.200 -0.196 0.000 1.051 125 S CB -0.410 62.717 63.200 -0.121 0.000 0.944 125 S HN 0.407 nan 8.310 nan 0.000 0.433 126 R N 0.637 121.036 120.500 -0.168 0.000 2.122 126 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 126 R C 2.523 178.717 176.300 -0.175 0.000 1.129 126 R CA 1.849 57.851 56.100 -0.164 0.000 0.925 126 R CB -0.598 29.588 30.300 -0.190 0.000 0.850 126 R HN 0.335 nan 8.270 nan 0.000 0.431 127 M N 0.450 119.899 119.600 -0.252 0.000 2.124 127 M HA -0.246 4.233 4.480 -0.001 0.000 0.253 127 M C 2.280 178.538 176.300 -0.069 0.000 1.077 127 M CA 1.642 56.845 55.300 -0.162 0.000 1.085 127 M CB -1.105 31.428 32.600 -0.111 0.000 1.320 127 M HN 0.183 nan 8.290 nan 0.000 0.404 128 L N -0.040 121.140 121.223 -0.071 0.000 2.129 128 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 128 L C 2.324 179.169 176.870 -0.042 0.000 1.087 128 L CA 1.711 56.527 54.840 -0.040 0.000 0.757 128 L CB -1.419 40.598 42.059 -0.069 0.000 0.896 128 L HN 0.450 nan 8.230 nan 0.000 0.434 129 E N -0.292 119.872 120.200 -0.059 0.000 2.110 129 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 129 E C 0.722 177.299 176.600 -0.038 0.000 0.988 129 E CA 0.513 56.885 56.400 -0.048 0.000 0.804 129 E CB 0.143 29.810 29.700 -0.054 0.000 0.745 129 E HN 0.441 nan 8.360 nan 0.000 0.458 130 K N 0.087 120.461 120.400 -0.043 0.000 2.440 130 K HA -0.009 4.310 4.320 -0.001 0.000 0.270 130 K C 1.179 177.766 176.600 -0.022 0.000 0.980 130 K CA 0.436 56.703 56.287 -0.033 0.000 0.953 130 K CB 0.624 33.101 32.500 -0.037 0.000 0.925 130 K HN -0.031 nan 8.250 nan 0.000 0.497 131 K N 1.948 122.336 120.400 -0.019 0.000 2.044 131 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 131 K C 1.254 177.846 176.600 -0.013 0.000 1.045 131 K CA 1.730 58.008 56.287 -0.015 0.000 0.951 131 K CB -0.990 31.501 32.500 -0.014 0.000 0.738 131 K HN 0.777 nan 8.250 nan 0.000 0.443 132 E N -0.020 120.170 120.200 -0.017 0.000 2.383 132 E HA 0.560 4.909 4.350 -0.001 0.000 0.264 132 E C -0.299 176.292 176.600 -0.015 0.000 1.050 132 E CA -0.364 56.025 56.400 -0.019 0.000 0.896 132 E CB 0.592 30.276 29.700 -0.025 0.000 0.982 132 E HN 0.480 nan 8.360 nan 0.000 0.424 133 L N 1.364 122.577 121.223 -0.016 0.000 2.307 133 L HA 0.606 4.946 4.340 -0.001 0.000 0.284 133 L C 0.508 177.362 176.870 -0.027 0.000 1.023 133 L CA -0.075 54.759 54.840 -0.010 0.000 0.810 133 L CB 1.415 43.466 42.059 -0.013 0.000 1.231 133 L HN 0.797 nan 8.230 nan 0.000 0.423 134 Q N 4.291 124.083 119.800 -0.013 0.000 2.245 134 Q HA 0.620 4.959 4.340 -0.001 0.000 0.256 134 Q C -0.750 175.205 176.000 -0.074 0.000 0.942 134 Q CA -0.756 55.000 55.803 -0.077 0.000 0.896 134 Q CB 1.328 30.008 28.738 -0.096 0.000 1.272 134 Q HN 0.572 nan 8.270 nan 0.000 0.442 135 K N -0.045 120.249 120.400 -0.178 0.000 2.210 135 K HA 0.717 5.036 4.320 -0.001 0.000 0.236 135 K C -0.986 175.426 176.600 -0.313 0.000 1.016 135 K CA -0.466 55.762 56.287 -0.098 0.000 0.913 135 K CB 1.362 33.819 32.500 -0.071 0.000 1.141 135 K HN 0.811 nan 8.250 nan 0.000 0.462 136 W N -0.665 120.628 121.300 -0.011 0.000 3.083 136 W HA 0.268 4.927 4.660 -0.001 0.000 0.333 136 W C 0.516 177.050 176.519 0.025 0.000 1.217 136 W CA -0.563 56.789 57.345 0.012 0.000 1.170 136 W CB 1.085 30.558 29.460 0.023 0.000 1.437 136 W HN 0.513 nan 8.180 nan 0.000 0.557 137 D N 0.431 121.010 120.400 0.300 0.000 2.277 137 D HA 0.062 4.701 4.640 -0.001 0.000 0.209 137 D C -0.386 176.125 176.300 0.352 0.000 0.970 137 D CA 1.050 55.183 54.000 0.221 0.000 0.874 137 D CB 0.726 41.592 40.800 0.109 0.000 0.982 137 D HN 0.007 nan 8.370 nan 0.000 0.504 138 F N 1.199 121.253 119.950 0.174 0.000 2.607 138 F HA 0.405 4.931 4.527 -0.002 0.000 0.322 138 F C -1.450 174.395 175.800 0.076 0.000 1.176 138 F CA -1.070 57.011 58.000 0.134 0.000 0.977 138 F CB 1.121 40.203 39.000 0.136 0.000 1.242 138 F HN -0.327 nan 8.300 nan 0.000 0.465 139 I N 5.316 125.598 120.570 -0.479 0.000 2.603 139 I HA 0.499 4.668 4.170 -0.001 0.000 0.300 139 I C -1.276 174.415 176.117 -0.710 0.000 1.017 139 I CA -0.908 60.059 61.300 -0.555 0.000 1.098 139 I CB 2.361 40.145 38.000 -0.359 0.000 1.279 139 I HN 0.723 nan 8.210 nan 0.000 0.437 140 H N 3.244 121.973 119.070 -0.567 0.000 3.038 140 H HA 0.658 5.213 4.556 -0.001 0.000 0.362 140 H C -1.716 173.436 175.328 -0.292 0.000 1.167 140 H CA -1.291 54.498 56.048 -0.431 0.000 1.197 140 H CB 1.313 30.844 29.762 -0.386 0.000 1.840 140 H HN 0.479 nan 8.280 nan 0.000 0.540 141 M N 4.101 123.683 119.600 -0.030 0.000 1.980 141 M HA 0.343 4.822 4.480 -0.001 0.000 0.282 141 M C -1.274 175.020 176.300 -0.010 0.000 0.878 141 M CA -0.546 54.713 55.300 -0.067 0.000 0.900 141 M CB 1.533 34.025 32.600 -0.181 0.000 1.577 141 M HN 0.421 nan 8.290 nan 0.000 0.396 142 I N 3.413 124.034 120.570 0.086 0.000 2.312 142 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 142 I C 0.661 176.823 176.117 0.075 0.000 1.031 142 I CA -0.128 61.207 61.300 0.059 0.000 1.293 142 I CB 0.729 38.795 38.000 0.110 0.000 1.403 142 I HN 0.777 nan 8.210 nan 0.000 0.484 143 Q N 5.565 125.385 119.800 0.032 0.000 2.417 143 Q HA -0.218 4.121 4.340 -0.001 0.000 0.350 143 Q C 0.385 176.494 176.000 0.183 0.000 1.364 143 Q CA 0.854 56.748 55.803 0.151 0.000 1.024 143 Q CB -0.960 27.950 28.738 0.286 0.000 1.235 143 Q HN 0.910 nan 8.270 nan 0.000 0.388 144 M N -4.656 114.911 119.600 -0.055 0.000 2.151 144 M HA 0.219 4.698 4.480 -0.001 0.000 0.382 144 M C 0.858 176.989 176.300 -0.281 0.000 0.861 144 M CA 0.406 55.712 55.300 0.010 0.000 1.088 144 M CB -0.132 32.570 32.600 0.170 0.000 2.060 144 M HN 0.082 nan 8.290 nan 0.000 0.695 145 L N 0.019 120.948 121.223 -0.489 0.000 2.127 145 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 145 L C 1.885 178.427 176.870 -0.548 0.000 1.089 145 L CA 1.568 56.133 54.840 -0.459 0.000 0.757 145 L CB -0.964 40.812 42.059 -0.472 0.000 0.899 145 L HN 0.324 nan 8.230 nan 0.000 0.434 146 Y N -1.131 118.815 120.300 -0.590 0.000 2.283 146 Y HA -0.276 4.274 4.550 -0.001 0.000 0.285 146 Y C 1.719 177.217 175.900 -0.670 0.000 1.176 146 Y CA 1.211 58.873 58.100 -0.730 0.000 1.229 146 Y CB -1.007 36.843 38.460 -1.017 0.000 0.975 146 Y HN 0.210 nan 8.280 nan 0.000 0.537 147 Y N -1.564 118.709 120.300 -0.044 0.000 2.524 147 Y HA 0.384 4.933 4.550 -0.001 0.000 0.266 147 Y C 0.248 176.112 175.900 -0.060 0.000 1.180 147 Y CA -1.232 56.818 58.100 -0.084 0.000 1.244 147 Y CB -0.524 37.889 38.460 -0.078 0.000 1.125 147 Y HN -0.267 nan 8.280 nan 0.000 0.524 148 V N 0.790 120.690 119.914 -0.023 0.000 2.481 148 V HA 0.180 4.299 4.120 -0.001 0.000 0.286 148 V C 1.072 177.150 176.094 -0.027 0.000 1.042 148 V CA -0.840 61.454 62.300 -0.009 0.000 0.928 148 V CB 2.060 33.860 31.823 -0.038 0.000 0.986 148 V HN 0.131 nan 8.190 nan 0.000 0.462 149 K N 2.065 122.460 120.400 -0.008 0.000 2.021 149 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 149 K C 0.755 177.338 176.600 -0.029 0.000 1.047 149 K CA 0.964 57.238 56.287 -0.022 0.000 0.943 149 K CB 0.198 32.691 32.500 -0.012 0.000 0.725 149 K HN 0.720 nan 8.250 nan 0.000 0.439 150 D N 1.016 121.405 120.400 -0.018 0.000 2.493 150 D HA 0.062 4.702 4.640 -0.001 0.000 0.235 150 D C 1.029 177.324 176.300 -0.008 0.000 1.117 150 D CA -0.154 53.836 54.000 -0.017 0.000 0.930 150 D CB 0.532 41.322 40.800 -0.016 0.000 1.010 150 D HN 0.028 nan 8.370 nan 0.000 0.514 151 I N 3.781 124.335 120.570 -0.026 0.000 2.090 151 I HA -0.140 4.029 4.170 -0.001 0.000 0.236 151 I C -0.635 175.481 176.117 -0.002 0.000 1.064 151 I CA 0.817 62.101 61.300 -0.028 0.000 1.324 151 I CB -2.354 35.607 38.000 -0.065 0.000 1.044 151 I HN 0.284 nan 8.210 nan 0.000 0.399 152 P HA -0.197 nan 4.420 nan 0.000 0.217 152 P C 1.724 179.044 177.300 0.034 0.000 1.158 152 P CA 2.503 65.605 63.100 0.005 0.000 0.887 152 P CB -0.046 31.651 31.700 -0.004 0.000 0.792 153 A N -1.577 121.261 122.820 0.030 0.000 1.902 153 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 153 A C 2.368 180.008 177.584 0.095 0.000 1.181 153 A CA 2.400 54.463 52.037 0.043 0.000 0.623 153 A CB -1.845 17.158 19.000 0.004 0.000 0.818 153 A HN 0.143 nan 8.150 nan 0.000 0.443 154 T N 0.270 114.887 114.554 0.107 0.000 2.708 154 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 154 T C 1.827 176.721 174.700 0.323 0.000 1.037 154 T CA 1.512 63.748 62.100 0.227 0.000 1.146 154 T CB -0.415 68.571 68.868 0.197 0.000 0.865 154 T HN 0.372 nan 8.240 nan 0.000 0.435 155 L N 0.693 122.030 121.223 0.189 0.000 1.989 155 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 155 L C 2.702 179.695 176.870 0.206 0.000 1.071 155 L CA 1.751 56.693 54.840 0.171 0.000 0.749 155 L CB -0.524 41.572 42.059 0.063 0.000 0.890 155 L HN 0.240 nan 8.230 nan 0.000 0.431 156 K N -0.312 120.185 120.400 0.161 0.000 2.063 156 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 156 K C 2.175 178.895 176.600 0.200 0.000 1.048 156 K CA 1.690 58.076 56.287 0.164 0.000 0.928 156 K CB -0.231 32.340 32.500 0.118 0.000 0.713 156 K HN 0.093 nan 8.250 nan 0.000 0.442 157 F N 0.822 120.785 119.950 0.023 0.000 2.026 157 F HA -0.191 4.335 4.527 -0.002 0.000 0.296 157 F C 1.656 177.389 175.800 -0.111 0.000 1.133 157 F CA 1.644 59.581 58.000 -0.105 0.000 1.188 157 F CB -0.688 38.146 39.000 -0.277 0.000 0.968 157 F HN -0.040 nan 8.300 nan 0.000 0.476 158 F N 0.184 120.074 119.950 -0.100 0.000 2.216 158 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 158 F C 2.826 178.548 175.800 -0.131 0.000 1.085 158 F CA 1.809 59.675 58.000 -0.223 0.000 1.326 158 F CB -1.286 37.686 39.000 -0.046 0.000 1.027 158 F HN 0.282 nan 8.300 nan 0.000 0.497 159 H N -0.027 119.081 119.070 0.064 0.000 2.353 159 H HA -0.163 4.393 4.556 -0.001 0.000 0.300 159 H C 2.349 177.673 175.328 -0.007 0.000 1.090 159 H CA 1.722 57.798 56.048 0.046 0.000 1.327 159 H CB -0.095 29.702 29.762 0.058 0.000 1.383 159 H HN 0.329 nan 8.280 nan 0.000 0.508 160 S N 0.420 116.017 115.700 -0.172 0.000 2.474 160 S HA -0.044 4.426 4.470 -0.001 0.000 0.235 160 S C 2.119 176.577 174.600 -0.237 0.000 0.997 160 S CA 0.627 58.691 58.200 -0.228 0.000 0.949 160 S CB -0.532 62.588 63.200 -0.133 0.000 0.766 160 S HN 0.454 nan 8.310 nan 0.000 0.517 161 L N 0.613 121.689 121.223 -0.246 0.000 2.554 161 L HA 0.325 4.665 4.340 -0.001 0.000 0.226 161 L C 0.469 177.368 176.870 0.048 0.000 1.137 161 L CA -0.030 54.756 54.840 -0.091 0.000 0.863 161 L CB -0.337 41.690 42.059 -0.054 0.000 0.985 161 L HN 0.290 nan 8.230 nan 0.000 0.451 162 L N 0.165 121.360 121.223 -0.047 0.000 2.416 162 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 162 L C 1.093 177.955 176.870 -0.013 0.000 1.161 162 L CA -0.274 54.569 54.840 0.004 0.000 0.845 162 L CB 0.721 42.748 42.059 -0.055 0.000 1.119 162 L HN 0.006 nan 8.230 nan 0.000 0.464 163 G N 1.587 110.408 108.800 0.036 0.000 2.543 163 G HA2 0.281 4.240 3.960 -0.001 0.000 0.267 163 G HA3 0.281 4.240 3.960 -0.001 0.000 0.267 163 G C -0.407 174.500 174.900 0.013 0.000 1.406 163 G CA -0.476 44.628 45.100 0.006 0.000 1.048 163 G HN 0.503 nan 8.290 nan 0.000 0.548 164 T N 0.705 115.263 114.554 0.007 0.000 2.867 164 T HA 0.130 4.479 4.350 -0.001 0.000 0.297 164 T C 0.652 175.373 174.700 0.036 0.000 0.989 164 T CA 0.868 62.978 62.100 0.017 0.000 1.159 164 T CB 0.067 68.939 68.868 0.007 0.000 0.928 164 T HN 0.635 nan 8.240 nan 0.000 0.538 165 N N -0.456 118.275 118.700 0.051 0.000 2.732 165 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 165 N C 0.265 175.832 175.510 0.095 0.000 1.097 165 N CA 0.596 53.688 53.050 0.069 0.000 0.812 165 N CB -1.047 37.475 38.487 0.059 0.000 1.148 165 N HN 0.867 nan 8.380 nan 0.000 0.572 166 A N 0.275 123.157 122.820 0.103 0.000 2.310 166 A HA 0.572 4.891 4.320 -0.001 0.000 0.260 166 A C 0.545 178.252 177.584 0.205 0.000 1.112 166 A CA 0.497 52.628 52.037 0.156 0.000 0.804 166 A CB 0.632 19.715 19.000 0.140 0.000 1.081 166 A HN 0.191 nan 8.150 nan 0.000 0.499 167 K N -0.580 120.002 120.400 0.303 0.000 2.546 167 K HA 0.462 4.782 4.320 -0.001 0.000 0.264 167 K C -1.510 175.248 176.600 0.263 0.000 0.937 167 K CA -0.376 56.108 56.287 0.329 0.000 0.833 167 K CB 2.304 35.048 32.500 0.407 0.000 1.378 167 K HN 0.747 nan 8.250 nan 0.000 0.432 168 M N 3.347 123.047 119.600 0.166 0.000 2.253 168 M HA 0.377 4.856 4.480 -0.001 0.000 0.314 168 M C -1.806 174.525 176.300 0.052 0.000 1.019 168 M CA -1.153 54.147 55.300 -0.000 0.000 0.932 168 M CB 1.252 33.879 32.600 0.044 0.000 1.606 168 M HN 0.597 nan 8.290 nan 0.000 0.430 169 L N 6.787 127.979 121.223 -0.051 0.000 2.341 169 L HA 0.726 5.066 4.340 -0.001 0.000 0.278 169 L C -1.797 175.085 176.870 0.020 0.000 1.005 169 L CA -0.162 54.732 54.840 0.089 0.000 0.818 169 L CB 1.530 43.727 42.059 0.230 0.000 1.259 169 L HN 0.738 nan 8.230 nan 0.000 0.418 170 I N 5.946 126.526 120.570 0.017 0.000 2.498 170 I HA 0.470 4.639 4.170 -0.001 0.000 0.290 170 I C -0.845 175.189 176.117 -0.138 0.000 1.032 170 I CA -0.471 60.788 61.300 -0.067 0.000 1.073 170 I CB 2.070 40.014 38.000 -0.093 0.000 1.251 170 I HN 0.500 nan 8.210 nan 0.000 0.426 171 I N 6.801 127.250 120.570 -0.202 0.000 2.436 171 I HA 0.625 4.794 4.170 -0.001 0.000 0.289 171 I C -0.546 175.409 176.117 -0.271 0.000 1.010 171 I CA -0.855 60.235 61.300 -0.350 0.000 1.098 171 I CB 1.909 39.647 38.000 -0.436 0.000 1.266 171 I HN 0.303 nan 8.210 nan 0.000 0.434 172 V N 3.306 123.060 119.914 -0.267 0.000 3.206 172 V HA 0.600 4.720 4.120 -0.001 0.000 0.305 172 V C -0.144 175.892 176.094 -0.097 0.000 1.257 172 V CA -1.057 61.145 62.300 -0.162 0.000 1.057 172 V CB 1.611 33.306 31.823 -0.214 0.000 1.075 172 V HN 0.494 nan 8.190 nan 0.000 0.443 173 V N -0.405 119.519 119.914 0.016 0.000 2.740 173 V HA 0.545 4.664 4.120 -0.001 0.000 0.303 173 V C 0.772 176.863 176.094 -0.005 0.000 1.054 173 V CA 0.619 62.909 62.300 -0.017 0.000 1.106 173 V CB 0.760 32.519 31.823 -0.107 0.000 0.957 173 V HN 1.426 nan 8.190 nan 0.000 0.486 174 S N 3.664 119.360 115.700 -0.007 0.000 2.572 174 S HA 0.390 4.860 4.470 -0.001 0.000 0.279 174 S C 1.523 176.121 174.600 -0.005 0.000 1.341 174 S CA 0.176 58.373 58.200 -0.006 0.000 1.043 174 S CB 0.885 64.087 63.200 0.003 0.000 0.887 174 S HN 1.463 nan 8.310 nan 0.000 0.516 175 G N 2.303 111.102 108.800 -0.002 0.000 2.514 175 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 175 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 175 G C 0.805 175.686 174.900 -0.033 0.000 1.198 175 G CA 0.980 46.079 45.100 -0.003 0.000 0.780 175 G HN 1.239 nan 8.290 nan 0.000 0.565 176 S N 0.540 116.220 115.700 -0.033 0.000 3.900 176 S HA 0.506 4.975 4.470 -0.001 0.000 0.248 176 S C 0.042 174.585 174.600 -0.096 0.000 1.310 176 S CA 0.128 58.293 58.200 -0.059 0.000 0.915 176 S CB -0.174 63.005 63.200 -0.036 0.000 1.588 176 S HN 0.889 nan 8.310 nan 0.000 0.472 177 S N 0.873 116.481 115.700 -0.154 0.000 2.596 177 S HA 0.739 5.208 4.470 -0.001 0.000 0.270 177 S C 0.987 175.329 174.600 -0.429 0.000 1.155 177 S CA -0.508 57.549 58.200 -0.238 0.000 0.827 177 S CB 0.747 63.878 63.200 -0.116 0.000 1.130 177 S HN 0.493 nan 8.310 nan 0.000 0.467 178 G N 0.200 108.558 108.800 -0.737 0.000 2.446 178 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 178 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 178 G C 0.854 175.242 174.900 -0.853 0.000 1.168 178 G CA 0.817 45.273 45.100 -1.074 0.000 0.771 178 G HN 0.798 nan 8.290 nan 0.000 0.551 179 W N 0.934 121.803 121.300 -0.718 0.000 2.304 179 W HA -0.103 4.556 4.660 -0.001 0.000 0.315 179 W C 2.347 178.202 176.519 -1.107 0.000 1.233 179 W CA 1.097 57.820 57.345 -1.037 0.000 1.261 179 W CB -0.289 28.465 29.460 -1.177 0.000 1.150 179 W HN 0.216 nan 8.180 nan 0.000 0.494 180 D N 0.591 120.741 120.400 -0.417 0.000 2.106 180 D HA -0.217 4.423 4.640 -0.001 0.000 0.191 180 D C 1.920 178.077 176.300 -0.238 0.000 0.997 180 D CA 1.823 55.696 54.000 -0.212 0.000 0.834 180 D CB 0.092 40.815 40.800 -0.127 0.000 0.956 180 D HN 0.019 nan 8.370 nan 0.000 0.448 181 K N 0.812 120.964 120.400 -0.413 0.000 1.991 181 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 181 K C 2.282 178.671 176.600 -0.352 0.000 1.049 181 K CA 0.331 56.342 56.287 -0.459 0.000 0.932 181 K CB -1.399 30.498 32.500 -1.005 0.000 0.717 181 K HN 0.239 nan 8.250 nan 0.000 0.441 182 L N 0.528 121.409 121.223 -0.570 0.000 2.103 182 L HA -0.195 4.144 4.340 -0.001 0.000 0.215 182 L C 1.922 178.770 176.870 -0.035 0.000 1.080 182 L CA 1.837 56.515 54.840 -0.270 0.000 0.764 182 L CB -0.580 41.228 42.059 -0.418 0.000 0.890 182 L HN 0.246 nan 8.230 nan 0.000 0.435 183 W N -0.290 120.941 121.300 -0.114 0.000 2.525 183 W HA 0.064 4.723 4.660 -0.001 0.000 0.288 183 W C 2.539 179.044 176.519 -0.022 0.000 1.200 183 W CA 0.459 57.703 57.345 -0.169 0.000 1.349 183 W CB -0.902 28.364 29.460 -0.324 0.000 1.102 183 W HN 0.153 nan 8.180 nan 0.000 0.558 184 K N 0.668 121.198 120.400 0.217 0.000 2.103 184 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 184 K C 2.026 178.701 176.600 0.126 0.000 1.048 184 K CA 1.761 58.139 56.287 0.151 0.000 0.930 184 K CB -0.126 32.431 32.500 0.095 0.000 0.716 184 K HN 0.014 nan 8.250 nan 0.000 0.444 185 K N -0.494 120.004 120.400 0.162 0.000 2.078 185 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 185 K C 1.584 178.179 176.600 -0.008 0.000 1.043 185 K CA 0.923 57.280 56.287 0.117 0.000 0.960 185 K CB 0.137 32.794 32.500 0.262 0.000 0.761 185 K HN 0.035 nan 8.250 nan 0.000 0.448 186 Y N 0.075 120.351 120.300 -0.040 0.000 2.509 186 Y HA 0.232 4.782 4.550 -0.001 0.000 0.270 186 Y C 2.082 177.735 175.900 -0.411 0.000 1.103 186 Y CA 0.308 58.269 58.100 -0.232 0.000 1.278 186 Y CB -0.616 37.636 38.460 -0.345 0.000 1.087 186 Y HN 0.206 nan 8.280 nan 0.000 0.542 187 G N 1.049 109.821 108.800 -0.046 0.000 2.808 187 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.225 187 G HA3 -0.455 3.504 3.960 -0.001 0.000 0.225 187 G C 1.943 176.894 174.900 0.084 0.000 1.210 187 G CA 2.559 47.739 45.100 0.132 0.000 0.777 187 G HN 0.470 nan 8.290 nan 0.000 0.640 188 S N 0.646 116.384 115.700 0.064 0.000 2.409 188 S HA -0.255 4.215 4.470 -0.001 0.000 0.237 188 S C 2.010 176.655 174.600 0.076 0.000 1.060 188 S CA 1.831 60.063 58.200 0.053 0.000 1.052 188 S CB -0.409 62.807 63.200 0.026 0.000 0.871 188 S HN 0.595 nan 8.310 nan 0.000 0.465 189 R N 0.389 120.915 120.500 0.044 0.000 2.335 189 R HA 0.396 4.735 4.340 -0.001 0.000 0.223 189 R C -0.306 176.271 176.300 0.460 0.000 0.940 189 R CA 0.014 56.210 56.100 0.160 0.000 1.086 189 R CB -0.197 30.177 30.300 0.123 0.000 1.073 189 R HN 0.459 nan 8.270 nan 0.000 0.504 190 F N 1.085 121.180 119.950 0.241 0.000 2.579 190 F HA 0.388 4.915 4.527 -0.001 0.000 0.324 190 F C -1.683 174.216 175.800 0.166 0.000 1.058 190 F CA -3.241 54.910 58.000 0.253 0.000 0.944 190 F CB 1.748 40.946 39.000 0.329 0.000 1.245 190 F HN -0.180 nan 8.300 nan 0.000 0.477 191 P HA -0.015 nan 4.420 nan 0.000 0.256 191 P C -0.765 176.602 177.300 0.112 0.000 1.189 191 P CA 0.249 63.459 63.100 0.185 0.000 0.808 191 P CB 0.082 31.874 31.700 0.152 0.000 0.793 192 Q N 3.317 123.151 119.800 0.058 0.000 2.381 192 Q HA 0.112 4.451 4.340 -0.001 0.000 0.243 192 Q C 0.070 176.050 176.000 -0.033 0.000 1.154 192 Q CA -0.133 55.652 55.803 -0.029 0.000 0.899 192 Q CB -0.135 28.585 28.738 -0.030 0.000 1.396 192 Q HN 0.500 nan 8.270 nan 0.000 0.485 193 D N 0.471 120.835 120.400 -0.060 0.000 2.340 193 D HA 0.168 4.808 4.640 -0.001 0.000 0.251 193 D C -0.324 175.941 176.300 -0.058 0.000 1.080 193 D CA -0.452 53.531 54.000 -0.028 0.000 0.971 193 D CB 1.555 42.357 40.800 0.004 0.000 1.137 193 D HN 0.563 nan 8.370 nan 0.000 0.475 194 D N 1.164 121.551 120.400 -0.021 0.000 2.366 194 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 194 D C 1.678 177.969 176.300 -0.014 0.000 1.022 194 D CA 0.037 54.022 54.000 -0.025 0.000 0.868 194 D CB 0.776 41.572 40.800 -0.006 0.000 0.953 194 D HN 0.190 nan 8.370 nan 0.000 0.514 195 L N 0.578 121.810 121.223 0.014 0.000 2.049 195 L HA 0.036 4.375 4.340 -0.001 0.000 0.203 195 L C 1.479 178.333 176.870 -0.026 0.000 1.074 195 L CA 0.846 55.711 54.840 0.041 0.000 0.749 195 L CB -0.542 41.617 42.059 0.168 0.000 0.907 195 L HN 0.065 nan 8.230 nan 0.000 0.439 196 C N -0.569 118.669 119.300 -0.104 0.000 2.396 196 C HA 0.551 5.011 4.460 -0.001 0.000 0.359 196 C C 0.158 175.020 174.990 -0.214 0.000 1.307 196 C CA -0.348 58.575 59.018 -0.159 0.000 2.392 196 C CB 0.779 28.395 27.740 -0.206 0.000 2.245 196 C HN 0.604 nan 8.230 nan 0.000 0.615 197 Q N 1.381 121.022 119.800 -0.265 0.000 2.443 197 Q HA 0.249 4.588 4.340 -0.001 0.000 0.241 197 Q C -1.917 173.922 176.000 -0.268 0.000 0.880 197 Q CA -0.325 55.295 55.803 -0.305 0.000 0.974 197 Q CB 0.769 29.389 28.738 -0.196 0.000 1.482 197 Q HN 0.872 nan 8.270 nan 0.000 0.448 198 Y N 3.813 123.834 120.300 -0.465 0.000 2.569 198 Y HA 0.263 4.812 4.550 -0.001 0.000 0.332 198 Y C 0.180 175.882 175.900 -0.329 0.000 1.120 198 Y CA -0.223 57.412 58.100 -0.775 0.000 1.416 198 Y CB 0.579 38.450 38.460 -0.981 0.000 1.210 198 Y HN 0.473 nan 8.280 nan 0.000 0.528 199 I N 2.967 123.560 120.570 0.039 0.000 2.692 199 I HA 0.215 4.385 4.170 -0.001 0.000 0.293 199 I C -0.273 175.974 176.117 0.217 0.000 1.200 199 I CA -0.310 61.043 61.300 0.087 0.000 1.036 199 I CB 2.518 40.469 38.000 -0.082 0.000 1.258 199 I HN 0.602 nan 8.210 nan 0.000 0.421 200 T N 0.421 115.070 114.554 0.158 0.000 2.940 200 T HA 0.363 4.712 4.350 -0.001 0.000 0.288 200 T C 1.102 175.810 174.700 0.014 0.000 1.045 200 T CA 0.099 62.277 62.100 0.130 0.000 1.018 200 T CB 1.470 70.422 68.868 0.140 0.000 1.151 200 T HN 0.581 nan 8.240 nan 0.000 0.529 201 S N -0.412 115.282 115.700 -0.010 0.000 2.440 201 S HA -0.198 4.272 4.470 -0.001 0.000 0.240 201 S C 1.345 175.917 174.600 -0.048 0.000 1.014 201 S CA 1.573 59.743 58.200 -0.050 0.000 0.980 201 S CB -0.844 62.334 63.200 -0.037 0.000 0.775 201 S HN 0.730 nan 8.310 nan 0.000 0.499 202 D N 1.573 121.965 120.400 -0.015 0.000 2.085 202 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 202 D C 1.460 177.744 176.300 -0.026 0.000 0.981 202 D CA 1.392 55.386 54.000 -0.010 0.000 0.834 202 D CB -0.368 40.440 40.800 0.013 0.000 0.992 202 D HN 0.427 nan 8.370 nan 0.000 0.457 203 D N 0.553 120.945 120.400 -0.014 0.000 2.172 203 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 203 D C 2.235 178.495 176.300 -0.067 0.000 0.999 203 D CA 0.495 54.479 54.000 -0.027 0.000 0.856 203 D CB -0.092 40.699 40.800 -0.016 0.000 0.934 203 D HN 0.191 nan 8.370 nan 0.000 0.453 204 L N 0.873 122.038 121.223 -0.097 0.000 1.994 204 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 204 L C 2.848 179.586 176.870 -0.219 0.000 1.071 204 L CA 1.876 56.623 54.840 -0.154 0.000 0.745 204 L CB -1.061 40.894 42.059 -0.174 0.000 0.892 204 L HN 0.147 nan 8.230 nan 0.000 0.431 205 T N -3.877 110.539 114.554 -0.230 0.000 2.788 205 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 205 T C 1.756 176.365 174.700 -0.151 0.000 1.044 205 T CA 1.307 63.213 62.100 -0.324 0.000 1.139 205 T CB -0.429 68.344 68.868 -0.158 0.000 0.867 205 T HN 0.417 nan 8.240 nan 0.000 0.454 206 Q N 0.721 120.476 119.800 -0.074 0.000 2.030 206 Q HA -0.045 4.294 4.340 -0.001 0.000 0.204 206 Q C 2.602 178.578 176.000 -0.040 0.000 0.986 206 Q CA 1.839 57.624 55.803 -0.030 0.000 0.843 206 Q CB -0.426 28.301 28.738 -0.019 0.000 0.904 206 Q HN 0.556 nan 8.270 nan 0.000 0.420 207 M N 0.312 119.874 119.600 -0.065 0.000 2.108 207 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 207 M C 2.241 178.504 176.300 -0.061 0.000 1.066 207 M CA 1.422 56.687 55.300 -0.057 0.000 1.107 207 M CB -0.457 32.103 32.600 -0.067 0.000 1.356 207 M HN 0.239 nan 8.290 nan 0.000 0.406 208 L N -0.173 120.981 121.223 -0.116 0.000 2.056 208 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 208 L C 2.127 179.005 176.870 0.013 0.000 1.078 208 L CA 0.957 55.734 54.840 -0.106 0.000 0.749 208 L CB -0.722 41.143 42.059 -0.324 0.000 0.901 208 L HN 0.274 nan 8.230 nan 0.000 0.433 209 D N 0.189 120.618 120.400 0.048 0.000 2.092 209 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 209 D C 1.898 178.228 176.300 0.050 0.000 0.994 209 D CA 1.205 55.269 54.000 0.106 0.000 0.828 209 D CB -0.360 40.498 40.800 0.096 0.000 0.963 209 D HN 0.256 nan 8.370 nan 0.000 0.450 210 N N 0.419 119.133 118.700 0.023 0.000 2.289 210 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 210 N C 1.976 177.492 175.510 0.011 0.000 1.016 210 N CA 0.314 53.373 53.050 0.014 0.000 0.872 210 N CB -0.193 38.297 38.487 0.005 0.000 0.973 210 N HN 0.284 nan 8.380 nan 0.000 0.433 211 L N -0.444 120.782 121.223 0.006 0.000 2.313 211 L HA 0.064 4.404 4.340 -0.001 0.000 0.214 211 L C 1.338 178.207 176.870 -0.000 0.000 1.119 211 L CA 0.553 55.393 54.840 -0.001 0.000 0.809 211 L CB -0.261 41.789 42.059 -0.015 0.000 0.933 211 L HN 0.242 nan 8.230 nan 0.000 0.449 212 G N 0.205 109.015 108.800 0.016 0.000 2.143 212 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.249 212 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.249 212 G C 0.196 175.099 174.900 0.005 0.000 0.981 212 G CA -0.173 44.938 45.100 0.018 0.000 0.665 212 G HN 0.196 nan 8.290 nan 0.000 0.528 213 L N 0.033 121.254 121.223 -0.003 0.000 2.418 213 L HA 0.664 5.004 4.340 -0.001 0.000 0.265 213 L C 1.023 177.938 176.870 0.076 0.000 1.143 213 L CA -0.106 54.708 54.840 -0.042 0.000 0.809 213 L CB 0.692 42.667 42.059 -0.139 0.000 1.124 213 L HN 0.259 nan 8.230 nan 0.000 0.456 214 K N 2.812 123.238 120.400 0.043 0.000 2.253 214 K HA 0.470 4.790 4.320 -0.001 0.000 0.277 214 K C -0.968 175.688 176.600 0.094 0.000 1.053 214 K CA -0.430 55.870 56.287 0.022 0.000 0.892 214 K CB 0.577 33.082 32.500 0.009 0.000 1.102 214 K HN 0.569 nan 8.250 nan 0.000 0.469 215 Y N -1.585 118.727 120.300 0.021 0.000 2.693 215 Y HA 0.818 5.367 4.550 -0.002 0.000 0.331 215 Y C -0.231 175.694 175.900 0.041 0.000 1.092 215 Y CA -1.620 56.507 58.100 0.045 0.000 1.131 215 Y CB 1.744 40.222 38.460 0.030 0.000 1.318 215 Y HN 0.532 nan 8.280 nan 0.000 0.510 216 E N 0.518 120.859 120.200 0.235 0.000 2.287 216 E HA 0.422 4.771 4.350 -0.001 0.000 0.274 216 E C -2.098 174.608 176.600 0.177 0.000 0.896 216 E CA -0.561 55.882 56.400 0.073 0.000 0.788 216 E CB 1.711 31.450 29.700 0.064 0.000 1.244 216 E HN 0.989 nan 8.360 nan 0.000 0.408 217 C N 5.618 124.958 119.300 0.066 0.000 2.341 217 C HA 0.673 5.132 4.460 -0.001 0.000 0.338 217 C C -1.301 173.636 174.990 -0.089 0.000 1.257 217 C CA -0.269 58.813 59.018 0.106 0.000 1.883 217 C CB -0.541 27.294 27.740 0.157 0.000 2.334 217 C HN 0.721 nan 8.230 nan 0.000 0.524 218 Y N 3.370 123.791 120.300 0.202 0.000 2.361 218 Y HA 0.465 5.014 4.550 -0.001 0.000 0.337 218 Y C -0.104 175.942 175.900 0.243 0.000 0.965 218 Y CA -0.600 57.629 58.100 0.215 0.000 1.091 218 Y CB 1.218 39.842 38.460 0.274 0.000 1.182 218 Y HN 0.611 nan 8.280 nan 0.000 0.450 219 D N 3.270 123.855 120.400 0.310 0.000 2.256 219 D HA 0.655 5.294 4.640 -0.001 0.000 0.246 219 D C -0.959 175.486 176.300 0.242 0.000 1.042 219 D CA -0.236 53.910 54.000 0.243 0.000 0.841 219 D CB 1.483 42.362 40.800 0.132 0.000 1.223 219 D HN 0.355 nan 8.370 nan 0.000 0.470 220 L N 1.772 123.149 121.223 0.256 0.000 2.388 220 L HA 0.436 4.776 4.340 -0.001 0.000 0.264 220 L C -0.793 176.165 176.870 0.147 0.000 0.998 220 L CA -1.280 53.682 54.840 0.203 0.000 0.817 220 L CB 1.975 44.182 42.059 0.246 0.000 1.338 220 L HN 0.169 nan 8.230 nan 0.000 0.414 221 L N 1.820 123.101 121.223 0.096 0.000 2.397 221 L HA 0.508 4.847 4.340 -0.001 0.000 0.271 221 L C 0.001 176.912 176.870 0.069 0.000 1.148 221 L CA 0.884 55.761 54.840 0.062 0.000 0.825 221 L CB 1.399 43.478 42.059 0.033 0.000 1.117 221 L HN 0.650 nan 8.230 nan 0.000 0.456 222 S N 2.077 117.811 115.700 0.057 0.000 2.533 222 S HA 0.824 5.293 4.470 -0.001 0.000 0.271 222 S C -0.732 173.898 174.600 0.050 0.000 1.143 222 S CA -0.027 58.214 58.200 0.068 0.000 0.891 222 S CB 1.230 64.497 63.200 0.112 0.000 1.105 222 S HN 1.016 nan 8.310 nan 0.000 0.468 223 T N 1.168 115.750 114.554 0.046 0.000 2.916 223 T HA 0.741 5.090 4.350 -0.001 0.000 0.292 223 T C -0.595 174.158 174.700 0.090 0.000 1.064 223 T CA -0.825 61.302 62.100 0.045 0.000 1.011 223 T CB 1.664 70.541 68.868 0.014 0.000 1.152 223 T HN 0.666 nan 8.240 nan 0.000 0.510 224 M N 2.763 122.448 119.600 0.141 0.000 2.106 224 M HA 0.318 4.797 4.480 -0.001 0.000 0.288 224 M C -1.505 174.868 176.300 0.121 0.000 0.941 224 M CA -0.564 54.846 55.300 0.184 0.000 0.934 224 M CB 1.309 34.145 32.600 0.393 0.000 1.551 224 M HN 0.863 nan 8.290 nan 0.000 0.437 225 D N 5.477 125.922 120.400 0.075 0.000 2.348 225 D HA 0.127 4.766 4.640 -0.001 0.000 0.259 225 D C 0.696 177.012 176.300 0.027 0.000 1.296 225 D CA -0.015 54.013 54.000 0.047 0.000 0.931 225 D CB 0.260 41.092 40.800 0.053 0.000 1.067 225 D HN 0.660 nan 8.370 nan 0.000 0.503 226 I N 0.481 121.029 120.570 -0.037 0.000 3.891 226 I HA 0.165 4.334 4.170 -0.001 0.000 0.331 226 I C 1.275 177.348 176.117 -0.072 0.000 1.406 226 I CA -0.625 60.611 61.300 -0.107 0.000 1.139 226 I CB 0.195 38.068 38.000 -0.213 0.000 1.056 226 I HN 0.060 nan 8.210 nan 0.000 0.399 227 S N 1.814 117.472 115.700 -0.069 0.000 2.368 227 S HA -0.221 4.249 4.470 -0.001 0.000 0.226 227 S C 1.349 175.969 174.600 0.032 0.000 1.044 227 S CA 2.080 60.228 58.200 -0.086 0.000 1.062 227 S CB -0.410 62.755 63.200 -0.058 0.000 0.931 227 S HN 0.587 nan 8.310 nan 0.000 0.440 228 D N 0.234 120.664 120.400 0.051 0.000 2.407 228 D HA 0.013 4.652 4.640 -0.001 0.000 0.234 228 D C 0.874 177.272 176.300 0.163 0.000 1.029 228 D CA 0.325 54.380 54.000 0.091 0.000 0.937 228 D CB -0.328 40.500 40.800 0.046 0.000 0.882 228 D HN 0.382 nan 8.370 nan 0.000 0.531 229 C N -0.287 119.148 119.300 0.225 0.000 2.697 229 C HA 0.108 4.568 4.460 -0.001 0.000 0.267 229 C C 1.565 176.889 174.990 0.558 0.000 1.278 229 C CA -0.370 58.822 59.018 0.290 0.000 1.708 229 C CB -1.113 26.504 27.740 -0.205 0.000 1.860 229 C HN 0.209 nan 8.230 nan 0.000 0.589 230 F N -0.289 119.749 119.950 0.147 0.000 2.724 230 F HA 0.402 4.928 4.527 -0.001 0.000 0.306 230 F C 1.015 176.880 175.800 0.108 0.000 1.100 230 F CA -0.332 57.755 58.000 0.146 0.000 1.255 230 F CB -0.198 38.851 39.000 0.081 0.000 1.072 230 F HN -0.006 nan 8.300 nan 0.000 0.589 231 I N 3.197 123.929 120.570 0.269 0.000 2.268 231 I HA 0.019 4.189 4.170 -0.001 0.000 0.298 231 I C -0.070 176.121 176.117 0.124 0.000 1.185 231 I CA -0.555 60.842 61.300 0.161 0.000 1.548 231 I CB -0.989 37.087 38.000 0.127 0.000 1.492 231 I HN 0.064 nan 8.210 nan 0.000 0.711 232 D N 4.706 125.163 120.400 0.095 0.000 2.752 232 D HA -0.130 4.509 4.640 -0.001 0.000 0.225 232 D C 1.099 177.426 176.300 0.045 0.000 1.104 232 D CA 1.092 55.122 54.000 0.050 0.000 0.832 232 D CB 0.856 41.666 40.800 0.016 0.000 1.161 232 D HN 0.773 nan 8.370 nan 0.000 0.505 233 G N 2.813 111.635 108.800 0.037 0.000 2.284 233 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.230 233 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.230 233 G C 0.455 175.384 174.900 0.048 0.000 1.021 233 G CA 0.163 45.283 45.100 0.033 0.000 0.619 233 G HN 0.877 nan 8.290 nan 0.000 0.510 234 N N 1.350 120.090 118.700 0.068 0.000 2.359 234 N HA 0.264 5.004 4.740 -0.001 0.000 0.261 234 N C 1.276 176.827 175.510 0.068 0.000 1.267 234 N CA 1.146 54.237 53.050 0.069 0.000 0.864 234 N CB 0.495 39.034 38.487 0.087 0.000 1.063 234 N HN 0.528 nan 8.380 nan 0.000 0.474 235 E N 3.104 123.335 120.200 0.051 0.000 2.031 235 E HA -0.329 4.020 4.350 -0.001 0.000 0.193 235 E C 1.188 177.815 176.600 0.044 0.000 0.994 235 E CA 1.245 57.673 56.400 0.047 0.000 0.800 235 E CB -0.070 29.652 29.700 0.036 0.000 0.752 235 E HN 0.749 nan 8.360 nan 0.000 0.447 236 N N -0.069 118.645 118.700 0.025 0.000 2.036 236 N HA -0.155 4.584 4.740 -0.001 0.000 0.195 236 N C 1.900 177.402 175.510 -0.013 0.000 1.037 236 N CA 2.244 55.280 53.050 -0.024 0.000 0.855 236 N CB -0.818 37.643 38.487 -0.044 0.000 1.033 236 N HN 0.236 nan 8.380 nan 0.000 0.423 237 G N -0.090 108.735 108.800 0.043 0.000 2.505 237 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.220 237 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.220 237 G C 1.284 176.316 174.900 0.220 0.000 1.145 237 G CA 1.417 46.584 45.100 0.113 0.000 0.761 237 G HN 0.363 nan 8.290 nan 0.000 0.571 238 D N 0.253 120.775 120.400 0.204 0.000 2.104 238 D HA -0.066 4.574 4.640 -0.001 0.000 0.194 238 D C 2.679 179.102 176.300 0.204 0.000 0.994 238 D CA 0.495 54.635 54.000 0.233 0.000 0.830 238 D CB -0.381 40.500 40.800 0.135 0.000 0.959 238 D HN 0.318 nan 8.370 nan 0.000 0.452 239 L N 0.250 121.537 121.223 0.107 0.000 1.989 239 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 239 L C 2.606 179.518 176.870 0.071 0.000 1.071 239 L CA 0.856 55.741 54.840 0.074 0.000 0.749 239 L CB -0.462 41.602 42.059 0.008 0.000 0.890 239 L HN 0.098 nan 8.230 nan 0.000 0.431 240 L N -1.726 119.494 121.223 -0.006 0.000 1.997 240 L HA -0.303 4.037 4.340 -0.001 0.000 0.216 240 L C 2.492 179.338 176.870 -0.040 0.000 1.074 240 L CA 1.987 56.789 54.840 -0.063 0.000 0.763 240 L CB -0.862 41.080 42.059 -0.195 0.000 0.890 240 L HN 0.382 nan 8.230 nan 0.000 0.434 241 W N 0.817 122.085 121.300 -0.054 0.000 2.304 241 W HA -0.276 4.383 4.660 -0.001 0.000 0.315 241 W C 2.519 178.938 176.519 -0.167 0.000 1.233 241 W CA 1.392 58.655 57.345 -0.137 0.000 1.261 241 W CB -0.310 29.131 29.460 -0.032 0.000 1.150 241 W HN 0.237 nan 8.180 nan 0.000 0.494 242 D N -0.944 119.588 120.400 0.220 0.000 2.149 242 D HA -0.204 4.435 4.640 -0.001 0.000 0.198 242 D C 1.818 178.205 176.300 0.144 0.000 0.990 242 D CA 1.393 55.496 54.000 0.172 0.000 0.839 242 D CB -0.593 40.323 40.800 0.193 0.000 0.948 242 D HN 0.088 nan 8.370 nan 0.000 0.460 243 F N 1.448 121.379 119.950 -0.031 0.000 2.060 243 F HA -0.076 4.450 4.527 -0.001 0.000 0.295 243 F C 2.335 178.143 175.800 0.013 0.000 1.120 243 F CA 0.925 58.904 58.000 -0.034 0.000 1.205 243 F CB -0.594 38.362 39.000 -0.073 0.000 0.986 243 F HN -0.153 nan 8.300 nan 0.000 0.470 244 L N -0.276 120.908 121.223 -0.065 0.000 2.043 244 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 244 L C 2.310 179.137 176.870 -0.071 0.000 1.075 244 L CA 2.018 56.753 54.840 -0.174 0.000 0.752 244 L CB -1.532 40.239 42.059 -0.480 0.000 0.891 244 L HN 0.343 nan 8.230 nan 0.000 0.432 245 T N -4.330 110.049 114.554 -0.293 0.000 3.100 245 T HA 0.004 4.353 4.350 -0.001 0.000 0.253 245 T C 0.922 175.459 174.700 -0.272 0.000 1.118 245 T CA 0.330 62.040 62.100 -0.649 0.000 1.058 245 T CB -0.002 68.146 68.868 -1.200 0.000 0.953 245 T HN 0.260 nan 8.240 nan 0.000 0.515 246 E N 1.046 121.215 120.200 -0.052 0.000 2.403 246 E HA -0.165 4.185 4.350 -0.001 0.000 0.241 246 E C -0.691 175.982 176.600 0.122 0.000 1.201 246 E CA 0.997 57.451 56.400 0.089 0.000 0.721 246 E CB -1.887 27.910 29.700 0.163 0.000 1.245 246 E HN 0.791 nan 8.360 nan 0.000 0.392 247 T N -1.418 113.189 114.554 0.089 0.000 2.916 247 T HA 0.604 4.954 4.350 -0.001 0.000 0.292 247 T C -0.194 174.614 174.700 0.181 0.000 1.055 247 T CA -0.457 61.729 62.100 0.144 0.000 1.009 247 T CB 1.606 70.578 68.868 0.173 0.000 1.118 247 T HN 0.135 nan 8.240 nan 0.000 0.497 248 C N 2.871 122.269 119.300 0.163 0.000 2.347 248 C HA 0.437 4.896 4.460 -0.001 0.000 0.353 248 C C 0.795 175.861 174.990 0.126 0.000 1.273 248 C CA -0.657 58.449 59.018 0.145 0.000 1.861 248 C CB -1.185 26.625 27.740 0.117 0.000 2.420 248 C HN 0.994 nan 8.230 nan 0.000 0.542 249 N N 1.672 120.451 118.700 0.131 0.000 2.714 249 N HA -0.212 4.527 4.740 -0.001 0.000 0.253 249 N C 0.386 175.950 175.510 0.090 0.000 1.024 249 N CA 0.539 53.648 53.050 0.098 0.000 0.726 249 N CB -0.894 37.622 38.487 0.048 0.000 0.908 249 N HN 0.849 nan 8.380 nan 0.000 0.542 250 F N 1.633 121.580 119.950 -0.004 0.000 2.045 250 F HA -0.358 4.168 4.527 -0.001 0.000 0.297 250 F C 1.918 177.649 175.800 -0.115 0.000 1.114 250 F CA 2.661 60.629 58.000 -0.053 0.000 1.207 250 F CB -0.457 38.525 39.000 -0.031 0.000 0.964 250 F HN 0.298 nan 8.300 nan 0.000 0.486 251 N N 0.434 118.999 118.700 -0.226 0.000 2.007 251 N HA -0.193 4.547 4.740 -0.001 0.000 0.197 251 N C 1.721 177.048 175.510 -0.305 0.000 1.050 251 N CA 2.017 54.850 53.050 -0.360 0.000 0.856 251 N CB -0.874 37.480 38.487 -0.221 0.000 1.050 251 N HN 0.389 nan 8.380 nan 0.000 0.423 252 A N -1.278 121.437 122.820 -0.174 0.000 2.264 252 A HA 0.192 4.512 4.320 -0.001 0.000 0.207 252 A C 1.516 179.015 177.584 -0.141 0.000 1.196 252 A CA 1.690 53.646 52.037 -0.135 0.000 0.778 252 A CB -1.061 17.895 19.000 -0.075 0.000 0.779 252 A HN 0.564 nan 8.150 nan 0.000 0.483 253 T N -2.416 112.017 114.554 -0.203 0.000 3.262 253 T HA 0.673 5.022 4.350 -0.001 0.000 0.300 253 T C 0.309 174.871 174.700 -0.230 0.000 0.959 253 T CA 0.671 62.672 62.100 -0.164 0.000 0.936 253 T CB -0.093 68.720 68.868 -0.090 0.000 1.169 253 T HN 0.802 nan 8.240 nan 0.000 0.532 254 A N 1.307 123.896 122.820 -0.384 0.000 2.430 254 A HA 0.844 5.163 4.320 -0.001 0.000 0.300 254 A C -3.003 174.410 177.584 -0.285 0.000 1.124 254 A CA -1.728 50.064 52.037 -0.409 0.000 0.766 254 A CB 0.821 19.285 19.000 -0.893 0.000 1.328 254 A HN 0.070 nan 8.150 nan 0.000 0.424 255 P HA 0.188 nan 4.420 nan 0.000 0.270 255 P C -1.860 175.378 177.300 -0.103 0.000 1.242 255 P CA -0.940 62.104 63.100 -0.093 0.000 0.768 255 P CB 0.534 32.221 31.700 -0.022 0.000 0.820 256 P HA -0.261 nan 4.420 nan 0.000 0.218 256 P C 1.102 178.371 177.300 -0.052 0.000 1.146 256 P CA 1.942 64.977 63.100 -0.108 0.000 0.813 256 P CB -0.341 31.301 31.700 -0.098 0.000 0.778 257 D N 0.735 121.120 120.400 -0.025 0.000 2.116 257 D HA -0.217 4.423 4.640 -0.001 0.000 0.193 257 D C 2.040 178.365 176.300 0.042 0.000 0.998 257 D CA 1.782 55.785 54.000 0.005 0.000 0.836 257 D CB -1.050 39.756 40.800 0.010 0.000 0.951 257 D HN 0.167 nan 8.370 nan 0.000 0.449 258 L N -0.204 121.063 121.223 0.073 0.000 2.007 258 L HA 0.058 4.398 4.340 -0.001 0.000 0.205 258 L C 2.463 179.444 176.870 0.186 0.000 1.073 258 L CA 2.091 57.039 54.840 0.180 0.000 0.744 258 L CB -0.551 41.663 42.059 0.259 0.000 0.898 258 L HN 0.213 nan 8.230 nan 0.000 0.435 259 R N -0.484 120.061 120.500 0.076 0.000 2.276 259 R HA -0.198 4.141 4.340 -0.001 0.000 0.243 259 R C 1.854 178.122 176.300 -0.053 0.000 1.161 259 R CA 1.193 57.278 56.100 -0.025 0.000 1.007 259 R CB -0.242 29.912 30.300 -0.242 0.000 0.867 259 R HN 0.605 nan 8.270 nan 0.000 0.472 260 A N 0.587 123.404 122.820 -0.006 0.000 1.903 260 A HA -0.088 4.231 4.320 -0.001 0.000 0.213 260 A C 1.784 179.392 177.584 0.040 0.000 1.185 260 A CA 0.874 52.906 52.037 -0.008 0.000 0.628 260 A CB -0.123 18.872 19.000 -0.007 0.000 0.830 260 A HN 0.417 nan 8.150 nan 0.000 0.446 261 E N 0.048 120.313 120.200 0.108 0.000 2.106 261 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 261 E C 1.934 178.631 176.600 0.161 0.000 0.984 261 E CA 0.852 57.344 56.400 0.153 0.000 0.806 261 E CB -0.266 29.574 29.700 0.234 0.000 0.750 261 E HN 0.564 nan 8.360 nan 0.000 0.458 262 L N 0.687 122.024 121.223 0.190 0.000 1.961 262 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 262 L C 2.678 179.598 176.870 0.084 0.000 1.072 262 L CA 1.442 56.343 54.840 0.102 0.000 0.749 262 L CB -1.040 41.181 42.059 0.270 0.000 0.889 262 L HN 0.267 nan 8.230 nan 0.000 0.432 263 G N -0.197 108.664 108.800 0.102 0.000 2.606 263 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.221 263 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.221 263 G C 1.768 176.607 174.900 -0.102 0.000 1.152 263 G CA 2.037 47.072 45.100 -0.109 0.000 0.765 263 G HN 0.434 nan 8.290 nan 0.000 0.595 264 K N 0.418 120.807 120.400 -0.018 0.000 1.975 264 K HA -0.020 4.300 4.320 -0.001 0.000 0.210 264 K C 2.131 178.714 176.600 -0.028 0.000 1.041 264 K CA 1.615 57.910 56.287 0.014 0.000 0.942 264 K CB -1.338 31.170 32.500 0.013 0.000 0.729 264 K HN 0.243 nan 8.250 nan 0.000 0.439 265 D N 0.595 120.932 120.400 -0.106 0.000 2.220 265 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 265 D C 1.838 177.776 176.300 -0.605 0.000 1.001 265 D CA 1.388 55.177 54.000 -0.352 0.000 0.875 265 D CB 0.035 40.648 40.800 -0.313 0.000 0.921 265 D HN 0.425 nan 8.370 nan 0.000 0.454 266 L N -0.037 121.026 121.223 -0.267 0.000 2.131 266 L HA -0.138 4.201 4.340 -0.001 0.000 0.206 266 L C 2.784 179.716 176.870 0.103 0.000 1.087 266 L CA 1.136 55.931 54.840 -0.076 0.000 0.767 266 L CB -0.670 41.374 42.059 -0.025 0.000 0.917 266 L HN 0.026 nan 8.230 nan 0.000 0.441 267 Q N 0.555 120.479 119.800 0.206 0.000 2.515 267 Q HA -0.062 4.277 4.340 -0.001 0.000 0.214 267 Q C 0.708 176.738 176.000 0.051 0.000 0.971 267 Q CA 0.717 56.615 55.803 0.158 0.000 0.952 267 Q CB -0.610 28.296 28.738 0.281 0.000 0.999 267 Q HN 0.389 nan 8.270 nan 0.000 0.524 268 E N 0.238 120.437 120.200 -0.001 0.000 2.314 268 E HA 0.239 4.588 4.350 -0.001 0.000 0.262 268 E C -1.473 175.168 176.600 0.068 0.000 1.093 268 E CA -2.028 54.367 56.400 -0.008 0.000 0.908 268 E CB 1.408 31.045 29.700 -0.105 0.000 1.091 268 E HN 0.110 nan 8.360 nan 0.000 0.425 269 P HA -0.225 nan 4.420 nan 0.000 0.213 269 P C 0.434 177.806 177.300 0.120 0.000 1.170 269 P CA 1.735 64.880 63.100 0.075 0.000 0.898 269 P CB -0.100 31.628 31.700 0.047 0.000 0.787 270 E N -1.385 118.925 120.200 0.184 0.000 2.393 270 E HA -0.176 4.174 4.350 -0.001 0.000 0.201 270 E C 1.186 177.883 176.600 0.162 0.000 1.025 270 E CA 1.040 57.549 56.400 0.182 0.000 0.856 270 E CB -0.741 29.105 29.700 0.243 0.000 0.771 270 E HN 0.246 nan 8.360 nan 0.000 0.526 271 F N 0.478 120.390 119.950 -0.064 0.000 2.532 271 F HA 0.287 4.814 4.527 -0.001 0.000 0.278 271 F C 0.921 176.664 175.800 -0.094 0.000 0.975 271 F CA -0.091 57.869 58.000 -0.065 0.000 1.292 271 F CB 0.360 39.406 39.000 0.077 0.000 1.112 271 F HN -0.187 nan 8.300 nan 0.000 0.703 272 S N -0.954 114.867 115.700 0.203 0.000 2.661 272 S HA 0.854 5.324 4.470 -0.001 0.000 0.285 272 S C -0.965 173.653 174.600 0.031 0.000 1.138 272 S CA -0.702 57.555 58.200 0.096 0.000 0.855 272 S CB 1.976 65.263 63.200 0.146 0.000 1.136 272 S HN 0.171 nan 8.310 nan 0.000 0.484 273 A N 0.463 123.281 122.820 -0.004 0.000 2.386 273 A HA 0.831 5.151 4.320 -0.001 0.000 0.311 273 A C -0.395 177.171 177.584 -0.031 0.000 1.068 273 A CA -0.823 51.204 52.037 -0.017 0.000 0.743 273 A CB 0.890 19.875 19.000 -0.025 0.000 1.258 273 A HN 0.978 nan 8.150 nan 0.000 0.429 274 K N 0.701 121.080 120.400 -0.035 0.000 2.211 274 K HA 0.721 5.041 4.320 -0.001 0.000 0.275 274 K C 0.164 176.739 176.600 -0.041 0.000 1.024 274 K CA 0.216 56.472 56.287 -0.052 0.000 0.887 274 K CB 0.609 33.077 32.500 -0.054 0.000 1.084 274 K HN 1.548 nan 8.250 nan 0.000 0.463 275 K N 0.695 121.068 120.400 -0.045 0.000 2.750 275 K HA 0.762 5.082 4.320 -0.001 0.000 0.272 275 K C 1.161 177.739 176.600 -0.036 0.000 0.975 275 K CA 0.486 56.752 56.287 -0.035 0.000 1.410 275 K CB -0.843 31.637 32.500 -0.032 0.000 3.286 275 K HN 1.245 nan 8.250 nan 0.000 1.039 276 E N 0.883 121.063 120.200 -0.033 0.000 2.574 276 E HA 0.378 4.727 4.350 -0.001 0.000 0.306 276 E C 1.330 177.908 176.600 -0.036 0.000 1.166 276 E CA 0.800 57.182 56.400 -0.030 0.000 1.263 276 E CB -1.960 27.724 29.700 -0.028 0.000 1.078 276 E HN 2.141 nan 8.360 nan 0.000 0.481 277 G N -1.066 107.710 108.800 -0.040 0.000 2.196 277 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.268 277 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.268 277 G C 0.796 175.655 174.900 -0.069 0.000 0.975 277 G CA 1.410 46.481 45.100 -0.048 0.000 0.648 277 G HN 1.577 nan 8.290 nan 0.000 0.538 278 K N -0.142 120.218 120.400 -0.067 0.000 2.098 278 K HA 0.835 5.155 4.320 -0.001 0.000 0.261 278 K C 0.028 176.565 176.600 -0.106 0.000 0.987 278 K CA 0.083 56.320 56.287 -0.082 0.000 0.916 278 K CB 1.817 34.282 32.500 -0.057 0.000 1.039 278 K HN 0.924 nan 8.250 nan 0.000 0.455 279 V N 3.319 123.147 119.914 -0.144 0.000 2.313 279 V HA 0.345 4.465 4.120 -0.001 0.000 0.278 279 V C -0.496 175.549 176.094 -0.082 0.000 1.017 279 V CA -0.618 61.584 62.300 -0.163 0.000 0.823 279 V CB 0.557 32.169 31.823 -0.352 0.000 1.010 279 V HN 0.694 nan 8.190 nan 0.000 0.443 280 L N 5.459 126.661 121.223 -0.036 0.000 2.265 280 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 280 L C -0.384 176.515 176.870 0.048 0.000 1.033 280 L CA -0.438 54.406 54.840 0.007 0.000 0.814 280 L CB 1.212 43.264 42.059 -0.011 0.000 1.203 280 L HN 0.490 nan 8.230 nan 0.000 0.423 281 F N 3.870 123.759 119.950 -0.102 0.000 2.472 281 F HA 0.154 4.681 4.527 -0.001 0.000 0.364 281 F C 0.888 176.605 175.800 -0.139 0.000 1.090 281 F CA -0.625 57.285 58.000 -0.151 0.000 1.188 281 F CB 0.478 39.341 39.000 -0.228 0.000 1.105 281 F HN 0.458 nan 8.300 nan 0.000 0.536 282 N N 4.637 122.912 118.700 -0.708 0.000 2.412 282 N HA -0.094 4.645 4.740 -0.001 0.000 0.279 282 N C -0.088 175.080 175.510 -0.570 0.000 1.287 282 N CA 0.437 53.166 53.050 -0.536 0.000 0.948 282 N CB -0.231 37.988 38.487 -0.447 0.000 1.255 282 N HN 0.648 nan 8.380 nan 0.000 0.485 283 N N 2.047 120.639 118.700 -0.180 0.000 2.321 283 N HA 0.104 4.843 4.740 -0.001 0.000 0.242 283 N C -0.782 174.801 175.510 0.121 0.000 1.141 283 N CA -0.293 52.822 53.050 0.109 0.000 0.864 283 N CB 0.186 38.866 38.487 0.322 0.000 1.100 283 N HN 0.361 nan 8.380 nan 0.000 0.510 284 T N 0.787 115.355 114.554 0.022 0.000 2.923 284 T HA -0.009 4.340 4.350 -0.001 0.000 0.320 284 T C 0.188 174.923 174.700 0.059 0.000 1.074 284 T CA 0.551 62.676 62.100 0.042 0.000 1.131 284 T CB 0.366 69.236 68.868 0.003 0.000 1.058 284 T HN 0.134 nan 8.240 nan 0.000 0.535 285 L N 1.428 122.688 121.223 0.062 0.000 2.323 285 L HA 0.589 4.929 4.340 -0.001 0.000 0.265 285 L C 0.155 176.988 176.870 -0.061 0.000 1.012 285 L CA -0.895 53.920 54.840 -0.041 0.000 0.820 285 L CB 2.241 44.224 42.059 -0.125 0.000 1.334 285 L HN 0.512 nan 8.230 nan 0.000 0.427 286 S N 0.606 116.169 115.700 -0.230 0.000 2.502 286 S HA 0.683 5.152 4.470 -0.001 0.000 0.304 286 S C -1.142 173.223 174.600 -0.392 0.000 1.097 286 S CA -0.389 57.730 58.200 -0.135 0.000 1.045 286 S CB 1.010 64.174 63.200 -0.061 0.000 1.019 286 S HN 0.247 nan 8.310 nan 0.000 0.481 287 F N 3.004 122.900 119.950 -0.090 0.000 2.403 287 F HA 0.548 5.074 4.527 -0.001 0.000 0.355 287 F C -0.008 175.832 175.800 0.067 0.000 1.119 287 F CA -0.665 57.217 58.000 -0.196 0.000 1.007 287 F CB 0.731 39.285 39.000 -0.744 0.000 1.194 287 F HN 0.309 nan 8.300 nan 0.000 0.443 288 I N 4.160 124.834 120.570 0.174 0.000 2.377 288 I HA 0.523 4.692 4.170 -0.001 0.000 0.293 288 I C -0.749 175.520 176.117 0.254 0.000 0.987 288 I CA -1.029 60.402 61.300 0.218 0.000 1.185 288 I CB 1.719 39.761 38.000 0.070 0.000 1.341 288 I HN 0.175 nan 8.210 nan 0.000 0.455 289 V N 7.223 127.342 119.914 0.341 0.000 2.555 289 V HA 0.520 4.639 4.120 -0.001 0.000 0.302 289 V C -0.123 176.143 176.094 0.286 0.000 1.038 289 V CA -0.515 61.980 62.300 0.325 0.000 0.887 289 V CB 2.199 34.258 31.823 0.394 0.000 0.991 289 V HN 0.484 nan 8.190 nan 0.000 0.434 290 I N 3.525 124.242 120.570 0.245 0.000 2.465 290 I HA 0.454 4.623 4.170 -0.001 0.000 0.291 290 I C -0.180 176.078 176.117 0.235 0.000 1.014 290 I CA -0.734 60.704 61.300 0.230 0.000 1.093 290 I CB 2.005 40.120 38.000 0.191 0.000 1.267 290 I HN 0.522 nan 8.210 nan 0.000 0.431 291 E N 4.045 124.372 120.200 0.212 0.000 2.349 291 E HA 0.469 4.818 4.350 -0.001 0.000 0.265 291 E C -0.003 176.770 176.600 0.289 0.000 1.064 291 E CA -0.370 56.155 56.400 0.208 0.000 0.886 291 E CB 1.301 31.093 29.700 0.153 0.000 1.036 291 E HN 0.649 nan 8.360 nan 0.000 0.413 292 A N 0.000 122.952 122.820 0.221 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 292 A CA 0.000 52.133 52.037 0.160 0.000 0.836 292 A CB 0.000 19.023 19.000 0.039 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486