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 3f5m_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSKLVKAHRA MLNSVTQEDL KVDRLPGADY PNPSKKXXXX XXXXXKTDYI DATA SEQUENCE MYNPRPRXXX XXENPVSVSP LLCELAAARS RIHFNPTETT IGIVTCGGIC DATA SEQUENCE PGLNDVIRSI TLTGINVYNV KRVIGFRFGY WGLSKKGSQT AIELHRGRVT DATA SEQUENCE NIHHYGGTIL GSSRGPQDPK EMVDTLERLG VNILFTVGGD GTQRGALVIS DATA SEQUENCE QEAKRRGVDI SVFGVPKTID NDLSFSHRTF GFQTAVEKAV QAIRAAYAEA DATA SEQUENCE VSANYGVGVV KLMGRDSGFI AAQAAVASAQ ANICLVPENP ISEQEVMSLL DATA SEQUENCE ERRFCHSRSC VIIVAEGFGQ DWGRXXXXYD ASGNKKLIDI GVILTEKVKA DATA SEQUENCE FLKANKSRYP DSTVKYIDPS YMIRACPPSA NDALFCATLA TLAVHEAMAG DATA SEQUENCE ATGCIIAMRH NNYILVPIKV ATSVRRVLDL RGQLWRQVRE ITVDLGSDVR DATA SEQUENCE LARKLEIRRE LEAINRNRDR LHEELA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.817 174.700 0.195 0.000 1.109 10 T CA 0.000 62.171 62.100 0.118 0.000 1.349 10 T CB 0.000 68.951 68.868 0.138 0.000 0.612 11 S N 0.486 116.273 115.700 0.146 0.000 2.739 11 S HA 0.863 5.291 4.470 -0.070 0.000 0.306 11 S C -0.839 173.829 174.600 0.113 0.000 1.115 11 S CA -0.583 57.748 58.200 0.218 0.000 0.985 11 S CB 2.713 66.004 63.200 0.151 0.000 1.133 11 S HN 0.704 nan 8.310 nan 0.000 0.541 12 K N 0.511 120.980 120.400 0.114 0.000 2.562 12 K HA 0.473 4.751 4.320 -0.070 0.000 0.267 12 K C -1.799 174.833 176.600 0.052 0.000 0.938 12 K CA -0.817 55.502 56.287 0.053 0.000 0.840 12 K CB 1.128 33.640 32.500 0.020 0.000 1.390 12 K HN 0.537 nan 8.250 nan 0.000 0.428 13 L N 2.662 123.904 121.223 0.030 0.000 2.399 13 L HA 0.656 4.955 4.340 -0.070 0.000 0.265 13 L C -0.295 176.585 176.870 0.017 0.000 1.089 13 L CA -0.807 54.048 54.840 0.025 0.000 0.802 13 L CB 1.410 43.475 42.059 0.010 0.000 1.180 13 L HN 0.544 nan 8.230 nan 0.000 0.454 14 V N 0.942 120.867 119.914 0.019 0.000 3.147 14 V HA 0.262 4.340 4.120 -0.070 0.000 0.299 14 V C -0.289 175.807 176.094 0.002 0.000 1.302 14 V CA -1.197 61.102 62.300 -0.001 0.000 1.015 14 V CB 2.886 34.699 31.823 -0.017 0.000 1.086 14 V HN 0.733 nan 8.190 nan 0.000 0.437 15 K N 2.450 122.837 120.400 -0.022 0.000 2.401 15 K HA 0.601 4.879 4.320 -0.070 0.000 0.278 15 K C 0.178 176.760 176.600 -0.030 0.000 1.018 15 K CA 0.162 56.440 56.287 -0.016 0.000 0.981 15 K CB 1.043 33.526 32.500 -0.029 0.000 0.933 15 K HN 0.936 nan 8.250 nan 0.000 0.477 16 A N 3.519 126.356 122.820 0.028 0.000 2.462 16 A HA 0.085 4.364 4.320 -0.070 0.000 0.243 16 A C 0.167 177.795 177.584 0.072 0.000 1.076 16 A CA -0.161 51.931 52.037 0.092 0.000 0.773 16 A CB 0.041 19.110 19.000 0.115 0.000 1.010 16 A HN 0.980 nan 8.150 nan 0.000 0.493 17 H N 0.438 119.522 119.070 0.023 0.000 2.492 17 H HA -0.053 4.462 4.556 -0.069 0.000 0.296 17 H C 1.126 176.469 175.328 0.026 0.000 1.095 17 H CA 1.983 58.044 56.048 0.022 0.000 1.281 17 H CB 0.066 29.842 29.762 0.023 0.000 1.374 17 H HN 0.556 nan 8.280 nan 0.000 0.545 18 R N 0.240 120.830 120.500 0.151 0.000 2.648 18 R HA 0.435 4.733 4.340 -0.070 0.000 0.341 18 R C -0.813 175.526 176.300 0.064 0.000 1.154 18 R CA -0.045 56.111 56.100 0.093 0.000 1.228 18 R CB 0.172 30.525 30.300 0.088 0.000 1.311 18 R HN 0.229 nan 8.270 nan 0.000 0.659 19 A N 0.809 123.662 122.820 0.054 0.000 2.531 19 A HA 0.068 4.347 4.320 -0.070 0.000 0.236 19 A C 0.974 178.574 177.584 0.027 0.000 1.062 19 A CA 0.329 52.390 52.037 0.040 0.000 0.760 19 A CB 0.203 19.221 19.000 0.031 0.000 0.995 19 A HN 0.598 nan 8.150 nan 0.000 0.501 20 M N 1.298 120.910 119.600 0.021 0.000 2.466 20 M HA 0.174 4.612 4.480 -0.070 0.000 0.265 20 M C -0.122 176.180 176.300 0.004 0.000 1.122 20 M CA 0.929 56.235 55.300 0.009 0.000 1.157 20 M CB -0.111 32.490 32.600 0.003 0.000 1.352 20 M HN 0.570 nan 8.290 nan 0.000 0.464 21 L N -0.299 120.927 121.223 0.005 0.000 2.334 21 L HA 0.332 4.630 4.340 -0.070 0.000 0.273 21 L C 0.396 177.271 176.870 0.008 0.000 1.013 21 L CA -0.321 54.520 54.840 0.002 0.000 0.816 21 L CB 1.506 43.563 42.059 -0.004 0.000 1.278 21 L HN 0.139 nan 8.230 nan 0.000 0.431 22 N N -0.438 118.265 118.700 0.004 0.000 2.388 22 N HA 0.016 4.715 4.740 -0.070 0.000 0.176 22 N C 0.081 175.594 175.510 0.005 0.000 1.062 22 N CA 0.019 53.072 53.050 0.005 0.000 0.895 22 N CB 0.731 39.219 38.487 0.002 0.000 1.018 22 N HN 0.503 nan 8.380 nan 0.000 0.456 23 S N 0.012 115.714 115.700 0.003 0.000 2.570 23 S HA 0.549 4.978 4.470 -0.070 0.000 0.286 23 S C -1.231 173.368 174.600 -0.001 0.000 1.099 23 S CA -0.594 57.607 58.200 0.002 0.000 0.913 23 S CB 1.620 64.819 63.200 -0.001 0.000 1.085 23 S HN -0.199 nan 8.310 nan 0.000 0.480 24 V N 3.393 123.306 119.914 -0.001 0.000 2.448 24 V HA 0.677 4.755 4.120 -0.070 0.000 0.295 24 V C 0.390 176.473 176.094 -0.019 0.000 1.025 24 V CA -0.470 61.825 62.300 -0.008 0.000 0.859 24 V CB 1.356 33.189 31.823 0.016 0.000 0.988 24 V HN 1.040 nan 8.190 nan 0.000 0.431 25 T N 1.097 115.637 114.554 -0.024 0.000 2.926 25 T HA 0.391 4.699 4.350 -0.070 0.000 0.289 25 T C 0.612 175.298 174.700 -0.025 0.000 1.054 25 T CA -0.477 61.610 62.100 -0.021 0.000 1.015 25 T CB 1.896 70.754 68.868 -0.017 0.000 1.167 25 T HN 0.331 nan 8.240 nan 0.000 0.526 26 Q N 0.216 120.006 119.800 -0.018 0.000 2.135 26 Q HA -0.127 4.171 4.340 -0.070 0.000 0.204 26 Q C 1.957 177.949 176.000 -0.013 0.000 0.981 26 Q CA 2.133 57.928 55.803 -0.014 0.000 0.856 26 Q CB -0.522 28.204 28.738 -0.019 0.000 0.902 26 Q HN 0.837 nan 8.270 nan 0.000 0.425 27 E N 0.065 120.255 120.200 -0.016 0.000 2.072 27 E HA -0.136 4.173 4.350 -0.070 0.000 0.191 27 E C 1.371 177.957 176.600 -0.024 0.000 0.985 27 E CA 1.352 57.744 56.400 -0.014 0.000 0.801 27 E CB -0.185 29.507 29.700 -0.014 0.000 0.750 27 E HN 0.412 nan 8.360 nan 0.000 0.452 28 D N -0.239 120.140 120.400 -0.034 0.000 2.190 28 D HA -0.174 4.424 4.640 -0.070 0.000 0.200 28 D C 1.394 177.646 176.300 -0.080 0.000 0.992 28 D CA 0.754 54.721 54.000 -0.054 0.000 0.854 28 D CB 0.029 40.795 40.800 -0.057 0.000 0.936 28 D HN 0.185 nan 8.370 nan 0.000 0.462 29 L N 0.550 121.732 121.223 -0.069 0.000 2.492 29 L HA 0.055 4.353 4.340 -0.070 0.000 0.223 29 L C 0.698 177.550 176.870 -0.030 0.000 1.132 29 L CA 0.643 55.431 54.840 -0.086 0.000 0.850 29 L CB -0.279 41.749 42.059 -0.051 0.000 0.966 29 L HN -0.186 nan 8.230 nan 0.000 0.454 30 K N -0.339 120.058 120.400 -0.005 0.000 2.350 30 K HA 0.227 4.505 4.320 -0.070 0.000 0.279 30 K C -0.426 176.169 176.600 -0.008 0.000 1.027 30 K CA -0.293 56.011 56.287 0.028 0.000 0.969 30 K CB 1.363 33.884 32.500 0.035 0.000 0.954 30 K HN -0.212 nan 8.250 nan 0.000 0.474 31 V N 3.374 123.287 119.914 -0.001 0.000 2.432 31 V HA -0.012 4.066 4.120 -0.070 0.000 0.275 31 V C 0.137 176.218 176.094 -0.021 0.000 1.043 31 V CA -0.541 61.742 62.300 -0.029 0.000 0.925 31 V CB 1.263 33.069 31.823 -0.029 0.000 0.985 31 V HN 0.725 nan 8.190 nan 0.000 0.466 32 D N 4.737 125.114 120.400 -0.038 0.000 2.414 32 D HA 0.189 4.787 4.640 -0.070 0.000 0.242 32 D C -0.066 176.213 176.300 -0.036 0.000 1.129 32 D CA 0.167 54.145 54.000 -0.036 0.000 0.885 32 D CB 0.502 41.276 40.800 -0.045 0.000 1.198 32 D HN 0.362 nan 8.370 nan 0.000 0.437 33 R N 3.245 123.719 120.500 -0.043 0.000 2.532 33 R HA 0.274 4.572 4.340 -0.070 0.000 0.297 33 R C -0.781 175.443 176.300 -0.127 0.000 0.984 33 R CA -1.156 54.902 56.100 -0.070 0.000 0.884 33 R CB 1.244 31.520 30.300 -0.039 0.000 1.182 33 R HN 0.384 nan 8.270 nan 0.000 0.442 34 L N 4.989 126.055 121.223 -0.262 0.000 2.578 34 L HA 0.033 4.332 4.340 -0.070 0.000 0.279 34 L C -1.645 175.092 176.870 -0.223 0.000 1.227 34 L CA -1.101 53.499 54.840 -0.399 0.000 0.900 34 L CB -0.406 41.017 42.059 -1.060 0.000 1.144 34 L HN 0.361 nan 8.230 nan 0.000 0.496 35 P HA 0.163 nan 4.420 nan 0.000 0.260 35 P C 0.233 177.622 177.300 0.148 0.000 1.185 35 P CA 0.444 63.572 63.100 0.046 0.000 0.763 35 P CB 0.405 32.130 31.700 0.042 0.000 0.776 36 G N 2.192 111.052 108.800 0.099 0.000 2.716 36 G HA2 0.259 4.177 3.960 -0.070 0.000 0.686 36 G HA3 0.259 4.177 3.960 -0.070 0.000 0.686 36 G C -0.797 174.162 174.900 0.098 0.000 1.337 36 G CA -0.344 44.797 45.100 0.068 0.000 0.829 36 G HN 0.748 nan 8.290 nan 0.000 0.599 37 A N 0.913 123.746 122.820 0.023 0.000 2.872 37 A HA 0.675 4.953 4.320 -0.070 0.000 0.305 37 A C 0.313 177.884 177.584 -0.021 0.000 1.171 37 A CA 0.488 52.548 52.037 0.039 0.000 0.782 37 A CB 0.728 19.770 19.000 0.070 0.000 1.329 37 A HN 0.547 nan 8.150 nan 0.000 0.432 38 D N 0.071 120.400 120.400 -0.118 0.000 2.366 38 D HA 0.116 4.714 4.640 -0.070 0.000 0.205 38 D C -0.181 175.914 176.300 -0.343 0.000 1.022 38 D CA 1.068 54.894 54.000 -0.290 0.000 0.868 38 D CB 0.240 40.755 40.800 -0.476 0.000 0.953 38 D HN 0.644 nan 8.370 nan 0.000 0.514 39 Y N 0.975 121.268 120.300 -0.011 0.000 2.335 39 Y HA 0.366 4.875 4.550 -0.069 0.000 0.323 39 Y C -1.949 173.976 175.900 0.041 0.000 1.224 39 Y CA -2.432 55.679 58.100 0.019 0.000 1.241 39 Y CB 0.505 38.986 38.460 0.036 0.000 1.235 39 Y HN -0.214 nan 8.280 nan 0.000 0.492 40 P HA 0.075 nan 4.420 nan 0.000 0.279 40 P C -0.903 176.486 177.300 0.149 0.000 1.252 40 P CA -0.644 62.531 63.100 0.125 0.000 0.811 40 P CB 0.705 32.454 31.700 0.081 0.000 1.035 41 N N 2.104 120.873 118.700 0.115 0.000 2.420 41 N HA 0.179 4.877 4.740 -0.070 0.000 0.249 41 N C -1.788 173.726 175.510 0.008 0.000 1.033 41 N CA -2.358 50.759 53.050 0.113 0.000 0.944 41 N CB 0.234 38.791 38.487 0.117 0.000 1.113 41 N HN 0.112 nan 8.380 nan 0.000 0.502 42 P HA -0.141 nan 4.420 nan 0.000 0.218 42 P C 1.385 178.604 177.300 -0.135 0.000 1.148 42 P CA 0.949 64.000 63.100 -0.082 0.000 0.822 42 P CB 0.327 31.964 31.700 -0.105 0.000 0.784 43 S N -0.461 115.097 115.700 -0.237 0.000 2.359 43 S HA -0.129 4.300 4.470 -0.070 0.000 0.224 43 S C 1.262 175.799 174.600 -0.106 0.000 1.035 43 S CA 1.166 59.247 58.200 -0.198 0.000 1.018 43 S CB -0.704 62.351 63.200 -0.242 0.000 0.876 43 S HN 0.030 nan 8.310 nan 0.000 0.448 44 K N 1.928 122.280 120.400 -0.080 0.000 3.141 44 K HA 0.200 4.479 4.320 -0.070 0.000 0.248 44 K C 0.042 176.624 176.600 -0.030 0.000 1.282 44 K CA -0.173 56.084 56.287 -0.050 0.000 1.251 44 K CB 0.333 32.809 32.500 -0.041 0.000 1.533 44 K HN 0.269 nan 8.250 nan 0.000 0.409 56 T N -0.161 114.406 114.554 0.022 0.000 2.870 56 T HA 0.243 4.552 4.350 -0.070 0.000 0.300 56 T C -0.352 174.302 174.700 -0.076 0.000 0.989 56 T CA -0.374 61.678 62.100 -0.080 0.000 1.139 56 T CB 0.315 69.077 68.868 -0.177 0.000 0.920 56 T HN 0.415 nan 8.240 nan 0.000 0.537 57 D N 2.135 122.451 120.400 -0.139 0.000 2.217 57 D HA 0.416 5.014 4.640 -0.070 0.000 0.248 57 D C -0.432 175.752 176.300 -0.193 0.000 1.008 57 D CA -0.164 53.823 54.000 -0.023 0.000 0.914 57 D CB 1.135 41.948 40.800 0.022 0.000 1.182 57 D HN 0.657 nan 8.370 nan 0.000 0.451 58 Y N -0.448 119.889 120.300 0.062 0.000 2.662 58 Y HA 0.599 5.107 4.550 -0.069 0.000 0.335 58 Y C -0.092 175.856 175.900 0.080 0.000 1.066 58 Y CA -1.092 57.051 58.100 0.073 0.000 1.116 58 Y CB 2.438 40.939 38.460 0.067 0.000 1.308 58 Y HN 0.154 nan 8.280 nan 0.000 0.502 59 I N 1.259 121.995 120.570 0.276 0.000 2.802 59 I HA 0.372 4.500 4.170 -0.070 0.000 0.298 59 I C -1.283 174.958 176.117 0.206 0.000 1.176 59 I CA -1.071 60.346 61.300 0.196 0.000 1.025 59 I CB 1.919 40.018 38.000 0.165 0.000 1.243 59 I HN 0.613 nan 8.210 nan 0.000 0.424 60 M N 5.717 125.405 119.600 0.146 0.000 2.238 60 M HA 0.044 4.482 4.480 -0.070 0.000 0.350 60 M C 0.429 176.844 176.300 0.191 0.000 1.321 60 M CA 0.332 55.719 55.300 0.145 0.000 1.097 60 M CB 0.512 33.153 32.600 0.069 0.000 1.713 60 M HN 0.647 nan 8.290 nan 0.000 0.455 61 Y N 3.096 123.480 120.300 0.140 0.000 2.207 61 Y HA -0.153 4.355 4.550 -0.070 0.000 0.287 61 Y C 0.594 176.584 175.900 0.151 0.000 1.156 61 Y CA 1.475 59.675 58.100 0.167 0.000 1.182 61 Y CB 0.208 38.769 38.460 0.168 0.000 0.979 61 Y HN 0.653 nan 8.280 nan 0.000 0.521 62 N N -0.151 118.546 118.700 -0.006 0.000 2.480 62 N HA 0.243 4.941 4.740 -0.070 0.000 0.289 62 N C -2.862 172.600 175.510 -0.079 0.000 1.073 62 N CA -2.353 50.628 53.050 -0.115 0.000 0.885 62 N CB 1.901 40.358 38.487 -0.051 0.000 1.421 62 N HN -0.120 nan 8.380 nan 0.000 0.503 63 P HA 0.248 nan 4.420 nan 0.000 0.257 63 P C -0.343 176.901 177.300 -0.093 0.000 1.325 63 P CA 0.105 63.117 63.100 -0.148 0.000 0.850 63 P CB 0.197 31.738 31.700 -0.267 0.000 1.324 64 R N 1.558 122.017 120.500 -0.067 0.000 2.357 64 R HA 0.370 4.668 4.340 -0.070 0.000 0.296 64 R C -2.292 173.997 176.300 -0.018 0.000 1.052 64 R CA -1.752 54.325 56.100 -0.038 0.000 0.988 64 R CB 0.047 30.331 30.300 -0.027 0.000 1.025 64 R HN 0.081 nan 8.270 nan 0.000 0.469 65 P HA 0.230 nan 4.420 nan 0.000 0.284 65 P C -0.935 176.366 177.300 0.001 0.000 1.258 65 P CA -0.673 62.424 63.100 -0.005 0.000 0.824 65 P CB 1.045 32.741 31.700 -0.006 0.000 1.038 73 N N 1.453 120.155 118.700 0.004 0.000 2.356 73 N HA 0.101 4.799 4.740 -0.070 0.000 0.252 73 N C -2.097 173.415 175.510 0.004 0.000 1.241 73 N CA -0.653 52.400 53.050 0.004 0.000 0.861 73 N CB 0.050 38.540 38.487 0.006 0.000 1.075 73 N HN 0.321 nan 8.380 nan 0.000 0.461 74 P HA 0.045 nan 4.420 nan 0.000 0.268 74 P C -0.836 176.466 177.300 0.003 0.000 1.205 74 P CA -0.017 63.084 63.100 0.001 0.000 0.771 74 P CB 0.686 32.384 31.700 -0.003 0.000 0.858 75 V N 2.287 122.204 119.914 0.005 0.000 2.448 75 V HA 0.260 4.339 4.120 -0.070 0.000 0.295 75 V C 0.560 176.660 176.094 0.011 0.000 1.025 75 V CA -0.632 61.673 62.300 0.008 0.000 0.859 75 V CB 1.624 33.452 31.823 0.008 0.000 0.988 75 V HN 0.655 nan 8.190 nan 0.000 0.431 76 S N 3.144 118.854 115.700 0.016 0.000 2.563 76 S HA 0.059 4.487 4.470 -0.070 0.000 0.284 76 S C 1.010 175.628 174.600 0.029 0.000 1.331 76 S CA -0.003 58.211 58.200 0.023 0.000 1.047 76 S CB 1.243 64.467 63.200 0.040 0.000 0.859 76 S HN 0.631 nan 8.310 nan 0.000 0.514 77 V N 3.827 123.759 119.914 0.031 0.000 3.444 77 V HA 0.141 4.220 4.120 -0.070 0.000 0.271 77 V C 0.798 176.925 176.094 0.056 0.000 1.188 77 V CA 1.400 63.721 62.300 0.035 0.000 1.168 77 V CB -0.310 31.530 31.823 0.029 0.000 0.810 77 V HN 0.809 nan 8.190 nan 0.000 0.500 78 S N -0.968 114.778 115.700 0.076 0.000 2.569 78 S HA 0.593 5.021 4.470 -0.070 0.000 0.280 78 S C -2.289 172.365 174.600 0.090 0.000 1.111 78 S CA -1.030 57.233 58.200 0.105 0.000 0.887 78 S CB 2.185 65.505 63.200 0.200 0.000 1.095 78 S HN 0.113 nan 8.310 nan 0.000 0.476 79 P HA 0.280 nan 4.420 nan 0.000 0.251 79 P C -0.244 177.089 177.300 0.055 0.000 1.223 79 P CA 0.077 63.204 63.100 0.046 0.000 0.796 79 P CB -0.047 31.668 31.700 0.024 0.000 1.068 80 L N 0.469 121.750 121.223 0.097 0.000 2.349 80 L HA 0.271 4.569 4.340 -0.070 0.000 0.275 80 L C 0.368 177.347 176.870 0.182 0.000 1.115 80 L CA -0.303 54.604 54.840 0.111 0.000 0.820 80 L CB 0.451 42.541 42.059 0.052 0.000 1.135 80 L HN -0.130 nan 8.230 nan 0.000 0.445 81 L N 2.477 123.791 121.223 0.152 0.000 2.354 81 L HA 0.559 4.857 4.340 -0.070 0.000 0.269 81 L C -0.886 176.156 176.870 0.288 0.000 1.005 81 L CA -0.598 54.365 54.840 0.206 0.000 0.819 81 L CB 2.412 44.517 42.059 0.077 0.000 1.311 81 L HN 0.655 nan 8.230 nan 0.000 0.423 82 C N 0.840 120.343 119.300 0.339 0.000 2.456 82 C HA 0.346 4.764 4.460 -0.070 0.000 0.325 82 C C 0.233 175.364 174.990 0.236 0.000 1.217 82 C CA -0.885 58.301 59.018 0.280 0.000 1.687 82 C CB 1.395 29.300 27.740 0.274 0.000 2.270 82 C HN 0.743 nan 8.230 nan 0.000 0.499 83 E N 1.711 121.966 120.200 0.090 0.000 2.344 83 E HA 0.309 4.617 4.350 -0.070 0.000 0.270 83 E C -0.946 175.612 176.600 -0.069 0.000 1.021 83 E CA -0.214 56.079 56.400 -0.180 0.000 0.887 83 E CB 0.527 30.107 29.700 -0.200 0.000 0.997 83 E HN 0.546 nan 8.360 nan 0.000 0.429 84 L N 3.553 124.713 121.223 -0.105 0.000 2.331 84 L HA 0.294 4.593 4.340 -0.070 0.000 0.278 84 L C 0.315 177.201 176.870 0.027 0.000 1.106 84 L CA -0.533 54.313 54.840 0.011 0.000 0.824 84 L CB 1.151 43.224 42.059 0.023 0.000 1.142 84 L HN 0.615 nan 8.230 nan 0.000 0.443 85 A N 3.400 126.284 122.820 0.107 0.000 2.401 85 A HA 0.757 5.035 4.320 -0.070 0.000 0.259 85 A C -0.019 177.617 177.584 0.088 0.000 1.103 85 A CA 0.129 52.240 52.037 0.122 0.000 0.789 85 A CB 0.530 19.643 19.000 0.188 0.000 1.035 85 A HN 0.860 nan 8.150 nan 0.000 0.491 86 A N 1.060 123.918 122.820 0.063 0.000 2.597 86 A HA 0.732 5.010 4.320 -0.070 0.000 0.292 86 A C -0.111 177.455 177.584 -0.030 0.000 1.057 86 A CA -0.096 51.950 52.037 0.015 0.000 0.674 86 A CB 0.162 19.160 19.000 -0.003 0.000 1.278 86 A HN 2.462 nan 8.150 nan 0.000 0.416 87 A N 1.510 124.204 122.820 -0.211 0.000 2.511 87 A HA 0.566 4.844 4.320 -0.070 0.000 0.242 87 A C 0.197 177.691 177.584 -0.151 0.000 1.069 87 A CA 0.134 51.904 52.037 -0.445 0.000 0.763 87 A CB -0.028 18.435 19.000 -0.895 0.000 1.001 87 A HN 0.657 nan 8.150 nan 0.000 0.498 88 R N 2.311 122.787 120.500 -0.040 0.000 2.637 88 R HA 0.401 4.700 4.340 -0.070 0.000 0.291 88 R C 0.976 177.299 176.300 0.038 0.000 0.963 88 R CA -0.573 55.536 56.100 0.015 0.000 0.901 88 R CB 1.245 31.576 30.300 0.052 0.000 1.160 88 R HN 0.771 nan 8.270 nan 0.000 0.457 89 S N 1.571 117.287 115.700 0.026 0.000 2.365 89 S HA -0.084 4.345 4.470 -0.070 0.000 0.225 89 S C 0.636 175.272 174.600 0.060 0.000 1.039 89 S CA 1.406 59.625 58.200 0.032 0.000 1.033 89 S CB 0.103 63.316 63.200 0.022 0.000 0.887 89 S HN 0.296 nan 8.310 nan 0.000 0.447 90 R N 0.860 121.401 120.500 0.068 0.000 2.589 90 R HA 0.583 4.881 4.340 -0.070 0.000 0.293 90 R C -0.183 176.191 176.300 0.124 0.000 0.963 90 R CA -0.372 55.782 56.100 0.088 0.000 0.905 90 R CB 1.246 31.580 30.300 0.057 0.000 1.144 90 R HN 0.378 nan 8.270 nan 0.000 0.459 91 I N -1.829 118.845 120.570 0.173 0.000 2.957 91 I HA 0.303 4.431 4.170 -0.070 0.000 0.310 91 I C 1.022 177.269 176.117 0.218 0.000 1.063 91 I CA -0.879 60.541 61.300 0.200 0.000 1.033 91 I CB 2.282 40.429 38.000 0.244 0.000 1.230 91 I HN 0.596 nan 8.210 nan 0.000 0.447 92 H N 2.470 121.562 119.070 0.036 0.000 2.451 92 H HA 0.294 4.808 4.556 -0.070 0.000 0.294 92 H C -0.312 174.934 175.328 -0.137 0.000 1.028 92 H CA 0.500 56.484 56.048 -0.107 0.000 1.349 92 H CB 0.311 29.854 29.762 -0.366 0.000 1.444 92 H HN 0.493 nan 8.280 nan 0.000 0.538 93 F N 1.817 121.837 119.950 0.116 0.000 2.379 93 F HA 0.200 4.686 4.527 -0.068 0.000 0.332 93 F C 1.082 176.636 175.800 -0.410 0.000 1.096 93 F CA -0.635 57.312 58.000 -0.088 0.000 1.105 93 F CB 0.573 39.562 39.000 -0.019 0.000 1.189 93 F HN 0.049 nan 8.300 nan 0.000 0.515 94 N N 4.125 122.502 118.700 -0.538 0.000 2.402 94 N HA 0.087 4.785 4.740 -0.070 0.000 0.259 94 N C -1.936 173.402 175.510 -0.285 0.000 1.167 94 N CA -1.367 51.139 53.050 -0.906 0.000 0.949 94 N CB 0.888 38.839 38.487 -0.894 0.000 1.212 94 N HN 0.195 nan 8.380 nan 0.000 0.493 95 P HA -0.249 nan 4.420 nan 0.000 0.214 95 P C 1.150 178.448 177.300 -0.003 0.000 1.164 95 P CA 2.202 65.320 63.100 0.029 0.000 0.942 95 P CB -0.252 31.522 31.700 0.123 0.000 0.791 96 T N -3.696 110.848 114.554 -0.017 0.000 3.155 96 T HA -0.024 4.284 4.350 -0.070 0.000 0.264 96 T C 1.030 175.715 174.700 -0.025 0.000 1.160 96 T CA 0.790 62.885 62.100 -0.010 0.000 1.075 96 T CB -0.485 68.383 68.868 -0.001 0.000 0.921 96 T HN 0.154 nan 8.240 nan 0.000 0.533 97 E N 1.060 121.230 120.200 -0.049 0.000 2.641 97 E HA 0.095 4.403 4.350 -0.070 0.000 0.224 97 E C 0.756 177.325 176.600 -0.051 0.000 0.951 97 E CA 0.082 56.456 56.400 -0.043 0.000 1.102 97 E CB 0.969 30.643 29.700 -0.043 0.000 1.091 97 E HN 0.637 nan 8.360 nan 0.000 0.507 98 T N 0.290 114.802 114.554 -0.070 0.000 2.897 98 T HA 0.302 4.610 4.350 -0.070 0.000 0.294 98 T C 0.128 174.756 174.700 -0.120 0.000 1.004 98 T CA -0.023 62.002 62.100 -0.125 0.000 1.106 98 T CB 1.388 70.134 68.868 -0.203 0.000 0.949 98 T HN -0.273 nan 8.240 nan 0.000 0.520 99 T N 5.066 119.534 114.554 -0.143 0.000 2.779 99 T HA 0.527 4.836 4.350 -0.070 0.000 0.280 99 T C -0.085 174.533 174.700 -0.138 0.000 0.987 99 T CA -0.493 61.544 62.100 -0.106 0.000 0.966 99 T CB 0.357 69.185 68.868 -0.067 0.000 0.933 99 T HN 0.617 nan 8.240 nan 0.000 0.442 100 I N 2.297 122.810 120.570 -0.094 0.000 2.437 100 I HA 0.638 4.767 4.170 -0.070 0.000 0.298 100 I C 0.795 176.911 176.117 -0.002 0.000 0.984 100 I CA -0.634 60.630 61.300 -0.060 0.000 1.214 100 I CB 1.724 39.739 38.000 0.025 0.000 1.365 100 I HN 0.669 nan 8.210 nan 0.000 0.469 101 G N 6.222 115.060 108.800 0.062 0.000 2.482 101 G HA2 0.814 4.732 3.960 -0.070 0.000 0.317 101 G HA3 0.814 4.732 3.960 -0.070 0.000 0.317 101 G C -1.058 173.992 174.900 0.249 0.000 1.241 101 G CA -0.478 44.718 45.100 0.160 0.000 0.967 101 G HN 0.470 nan 8.290 nan 0.000 0.482 102 I N 0.818 121.525 120.570 0.229 0.000 2.582 102 I HA 0.552 4.680 4.170 -0.070 0.000 0.292 102 I C -0.815 175.464 176.117 0.271 0.000 1.066 102 I CA -1.219 60.222 61.300 0.236 0.000 1.053 102 I CB 2.266 40.329 38.000 0.104 0.000 1.241 102 I HN 0.324 nan 8.210 nan 0.000 0.421 103 V N 4.680 124.733 119.914 0.231 0.000 2.789 103 V HA 0.703 4.781 4.120 -0.070 0.000 0.311 103 V C -0.530 175.600 176.094 0.060 0.000 1.073 103 V CA -0.121 62.277 62.300 0.163 0.000 0.921 103 V CB 2.570 34.480 31.823 0.144 0.000 1.009 103 V HN 0.881 nan 8.190 nan 0.000 0.426 104 T N 3.205 117.773 114.554 0.025 0.000 2.792 104 T HA 0.756 5.065 4.350 -0.070 0.000 0.280 104 T C -0.470 174.211 174.700 -0.031 0.000 0.990 104 T CA -0.534 61.573 62.100 0.011 0.000 0.960 104 T CB 0.799 69.692 68.868 0.041 0.000 0.939 104 T HN 0.820 nan 8.240 nan 0.000 0.439 105 C N 1.717 120.979 119.300 -0.065 0.000 2.913 105 C HA 1.049 5.468 4.460 -0.070 0.000 0.322 105 C C 1.359 176.342 174.990 -0.011 0.000 1.292 105 C CA 0.269 59.231 59.018 -0.093 0.000 1.649 105 C CB 0.870 28.430 27.740 -0.300 0.000 2.139 105 C HN 1.613 nan 8.230 nan 0.000 0.475 106 G N 0.444 109.251 108.800 0.013 0.000 2.645 106 G HA2 0.319 4.237 3.960 -0.070 0.000 0.239 106 G HA3 0.319 4.237 3.960 -0.070 0.000 0.239 106 G C 0.133 175.066 174.900 0.054 0.000 1.331 106 G CA -0.074 45.050 45.100 0.040 0.000 0.890 106 G HN 1.654 nan 8.290 nan 0.000 0.572 107 G N -0.694 108.142 108.800 0.060 0.000 2.699 107 G HA2 0.616 4.534 3.960 -0.070 0.000 0.246 107 G HA3 0.616 4.534 3.960 -0.070 0.000 0.246 107 G C 0.668 175.617 174.900 0.082 0.000 1.219 107 G CA 0.197 45.341 45.100 0.073 0.000 0.866 107 G HN 1.691 nan 8.290 nan 0.000 0.572 108 I N -2.413 118.213 120.570 0.094 0.000 2.664 108 I HA 0.721 4.849 4.170 -0.070 0.000 0.308 108 I C -0.174 176.013 176.117 0.116 0.000 0.984 108 I CA -1.030 60.334 61.300 0.106 0.000 1.213 108 I CB 1.744 39.803 38.000 0.097 0.000 1.379 108 I HN 0.572 nan 8.210 nan 0.000 0.501 109 C N 4.461 123.848 119.300 0.145 0.000 3.090 109 C HA 0.601 5.019 4.460 -0.070 0.000 0.347 109 C C -2.905 172.222 174.990 0.227 0.000 1.147 109 C CA -1.217 57.891 59.018 0.150 0.000 1.305 109 C CB 1.970 29.763 27.740 0.088 0.000 1.692 109 C HN 0.718 nan 8.230 nan 0.000 0.506 110 P HA 0.367 nan 4.420 nan 0.000 0.263 110 P C 0.769 178.274 177.300 0.341 0.000 1.195 110 P CA 2.174 65.399 63.100 0.209 0.000 0.762 110 P CB 0.470 32.262 31.700 0.154 0.000 0.799 111 G N 2.136 111.067 108.800 0.219 0.000 2.211 111 G HA2 -0.242 3.677 3.960 -0.070 0.000 0.201 111 G HA3 -0.242 3.677 3.960 -0.070 0.000 0.201 111 G C 0.723 175.534 174.900 -0.148 0.000 0.997 111 G CA -0.206 44.939 45.100 0.074 0.000 0.652 111 G HN 0.412 nan 8.290 nan 0.000 0.500 112 L N 1.672 122.932 121.223 0.062 0.000 2.013 112 L HA -0.026 4.272 4.340 -0.070 0.000 0.212 112 L C 2.446 179.276 176.870 -0.067 0.000 1.073 112 L CA 2.546 57.389 54.840 0.004 0.000 0.753 112 L CB -0.832 41.293 42.059 0.110 0.000 0.890 112 L HN 0.391 nan 8.230 nan 0.000 0.432 113 N N -0.839 117.852 118.700 -0.015 0.000 2.331 113 N HA -0.133 4.566 4.740 -0.070 0.000 0.180 113 N C 1.502 176.986 175.510 -0.043 0.000 1.019 113 N CA 0.871 53.917 53.050 -0.006 0.000 0.881 113 N CB -0.163 38.366 38.487 0.069 0.000 0.972 113 N HN 0.434 nan 8.380 nan 0.000 0.435 114 D N 0.425 120.778 120.400 -0.080 0.000 2.117 114 D HA -0.059 4.540 4.640 -0.070 0.000 0.198 114 D C 1.898 178.064 176.300 -0.224 0.000 0.982 114 D CA 0.644 54.568 54.000 -0.127 0.000 0.828 114 D CB 0.395 41.123 40.800 -0.120 0.000 0.967 114 D HN -0.014 nan 8.370 nan 0.000 0.464 115 V N 1.645 121.369 119.914 -0.316 0.000 2.261 115 V HA -0.237 3.841 4.120 -0.070 0.000 0.246 115 V C 2.581 178.521 176.094 -0.256 0.000 1.047 115 V CA 1.176 63.263 62.300 -0.356 0.000 1.015 115 V CB -0.367 31.181 31.823 -0.458 0.000 0.642 115 V HN 0.168 nan 8.190 nan 0.000 0.446 116 I N -0.273 120.188 120.570 -0.182 0.000 2.151 116 I HA -0.313 3.815 4.170 -0.070 0.000 0.243 116 I C 2.772 178.801 176.117 -0.147 0.000 1.080 116 I CA 2.132 63.349 61.300 -0.138 0.000 1.339 116 I CB -0.453 37.494 38.000 -0.088 0.000 1.039 116 I HN 0.238 nan 8.210 nan 0.000 0.409 117 R N 0.570 120.991 120.500 -0.131 0.000 2.081 117 R HA -0.151 4.148 4.340 -0.070 0.000 0.235 117 R C 2.380 178.579 176.300 -0.168 0.000 1.131 117 R CA 1.963 57.987 56.100 -0.125 0.000 0.960 117 R CB -0.087 30.153 30.300 -0.100 0.000 0.856 117 R HN 0.233 nan 8.270 nan 0.000 0.436 118 S N 0.687 116.262 115.700 -0.208 0.000 2.371 118 S HA -0.048 4.381 4.470 -0.070 0.000 0.224 118 S C 1.912 176.355 174.600 -0.263 0.000 1.029 118 S CA 1.142 59.203 58.200 -0.232 0.000 0.978 118 S CB -0.149 62.898 63.200 -0.256 0.000 0.833 118 S HN 0.281 nan 8.310 nan 0.000 0.466 119 I N 1.627 122.006 120.570 -0.320 0.000 2.118 119 I HA -0.252 3.876 4.170 -0.070 0.000 0.241 119 I C 2.563 178.535 176.117 -0.241 0.000 1.070 119 I CA 1.343 62.405 61.300 -0.397 0.000 1.327 119 I CB -1.092 36.607 38.000 -0.502 0.000 1.034 119 I HN 0.279 nan 8.210 nan 0.000 0.405 120 T N 1.519 115.969 114.554 -0.174 0.000 2.635 120 T HA -0.186 4.122 4.350 -0.070 0.000 0.267 120 T C 1.947 176.592 174.700 -0.092 0.000 1.040 120 T CA 1.490 63.523 62.100 -0.112 0.000 1.156 120 T CB -0.455 68.352 68.868 -0.102 0.000 0.863 120 T HN 0.249 nan 8.240 nan 0.000 0.430 121 L N 0.619 121.777 121.223 -0.107 0.000 2.093 121 L HA -0.101 4.197 4.340 -0.070 0.000 0.208 121 L C 2.908 179.729 176.870 -0.081 0.000 1.085 121 L CA 1.193 55.981 54.840 -0.087 0.000 0.755 121 L CB -1.075 40.923 42.059 -0.101 0.000 0.904 121 L HN 0.330 nan 8.230 nan 0.000 0.435 122 T N -0.380 114.104 114.554 -0.115 0.000 2.777 122 T HA -0.101 4.207 4.350 -0.070 0.000 0.266 122 T C 1.870 176.577 174.700 0.011 0.000 1.040 122 T CA 1.247 63.289 62.100 -0.096 0.000 1.141 122 T CB -0.500 68.250 68.868 -0.197 0.000 0.868 122 T HN 0.541 nan 8.240 nan 0.000 0.444 123 G N 1.400 110.190 108.800 -0.017 0.000 2.433 123 G HA2 -0.133 3.785 3.960 -0.070 0.000 0.216 123 G HA3 -0.133 3.785 3.960 -0.070 0.000 0.216 123 G C 1.526 176.462 174.900 0.060 0.000 1.186 123 G CA 0.540 45.664 45.100 0.041 0.000 0.779 123 G HN 0.475 nan 8.290 nan 0.000 0.543 124 I N 0.621 121.198 120.570 0.011 0.000 2.286 124 I HA -0.091 4.038 4.170 -0.070 0.000 0.245 124 I C 2.432 178.552 176.117 0.004 0.000 1.104 124 I CA 0.782 62.088 61.300 0.009 0.000 1.397 124 I CB -0.126 37.873 38.000 -0.001 0.000 1.072 124 I HN 0.071 nan 8.210 nan 0.000 0.417 125 N N 0.159 118.852 118.700 -0.012 0.000 2.251 125 N HA -0.055 4.643 4.740 -0.070 0.000 0.181 125 N C 1.797 177.281 175.510 -0.043 0.000 1.019 125 N CA 1.048 54.082 53.050 -0.028 0.000 0.862 125 N CB -0.186 38.276 38.487 -0.041 0.000 0.992 125 N HN 0.106 nan 8.380 nan 0.000 0.429 126 V N -0.528 119.358 119.914 -0.045 0.000 2.500 126 V HA -0.043 4.035 4.120 -0.070 0.000 0.243 126 V C 1.209 177.141 176.094 -0.269 0.000 1.039 126 V CA 1.160 63.370 62.300 -0.151 0.000 1.053 126 V CB -0.410 31.317 31.823 -0.159 0.000 0.695 126 V HN 0.206 nan 8.190 nan 0.000 0.463 127 Y N -0.600 119.693 120.300 -0.011 0.000 2.458 127 Y HA 0.293 4.801 4.550 -0.070 0.000 0.254 127 Y C 1.371 177.265 175.900 -0.010 0.000 1.120 127 Y CA 0.212 58.313 58.100 0.002 0.000 1.282 127 Y CB -0.095 38.369 38.460 0.007 0.000 1.109 127 Y HN 0.322 nan 8.280 nan 0.000 0.526 128 N N 1.033 119.786 118.700 0.088 0.000 2.740 128 N HA -0.174 4.525 4.740 -0.070 0.000 0.248 128 N C -0.210 175.328 175.510 0.047 0.000 1.062 128 N CA 0.028 53.103 53.050 0.043 0.000 0.704 128 N CB -0.796 37.702 38.487 0.018 0.000 0.968 128 N HN 0.154 nan 8.380 nan 0.000 0.547 129 V N -1.669 118.280 119.914 0.058 0.000 3.332 129 V HA -0.020 4.058 4.120 -0.070 0.000 0.305 129 V C 1.732 177.825 176.094 -0.001 0.000 1.114 129 V CA 0.577 62.890 62.300 0.022 0.000 1.194 129 V CB 0.950 32.773 31.823 -0.001 0.000 1.027 129 V HN 0.303 nan 8.190 nan 0.000 0.492 130 K N 1.820 122.209 120.400 -0.018 0.000 1.985 130 K HA -0.051 4.227 4.320 -0.070 0.000 0.210 130 K C 1.035 177.624 176.600 -0.018 0.000 1.047 130 K CA 2.002 58.277 56.287 -0.019 0.000 0.932 130 K CB 0.069 32.553 32.500 -0.026 0.000 0.716 130 K HN 0.960 nan 8.250 nan 0.000 0.439 131 R N -1.639 118.844 120.500 -0.027 0.000 2.710 131 R HA 0.426 4.725 4.340 -0.070 0.000 0.270 131 R C -1.707 174.569 176.300 -0.039 0.000 1.021 131 R CA -1.048 55.036 56.100 -0.026 0.000 0.889 131 R CB 1.654 31.937 30.300 -0.028 0.000 1.243 131 R HN -0.147 nan 8.270 nan 0.000 0.464 132 V N 2.705 122.594 119.914 -0.042 0.000 2.448 132 V HA 0.500 4.579 4.120 -0.070 0.000 0.295 132 V C -0.238 175.791 176.094 -0.110 0.000 1.025 132 V CA -0.672 61.592 62.300 -0.061 0.000 0.859 132 V CB 1.557 33.349 31.823 -0.051 0.000 0.988 132 V HN 0.596 nan 8.190 nan 0.000 0.431 133 I N 3.330 123.804 120.570 -0.161 0.000 2.404 133 I HA 0.637 4.765 4.170 -0.070 0.000 0.293 133 I C 0.702 176.585 176.117 -0.391 0.000 0.992 133 I CA -0.297 60.812 61.300 -0.318 0.000 1.149 133 I CB 1.968 39.694 38.000 -0.457 0.000 1.315 133 I HN 0.730 nan 8.210 nan 0.000 0.446 134 G N 5.688 114.257 108.800 -0.384 0.000 2.335 134 G HA2 0.604 4.523 3.960 -0.070 0.000 0.316 134 G HA3 0.604 4.523 3.960 -0.070 0.000 0.316 134 G C -1.052 173.623 174.900 -0.375 0.000 1.129 134 G CA -0.246 44.682 45.100 -0.286 0.000 0.899 134 G HN 0.281 nan 8.290 nan 0.000 0.448 135 F N 2.137 122.082 119.950 -0.008 0.000 2.408 135 F HA 0.474 4.956 4.527 -0.074 0.000 0.344 135 F C 0.936 176.736 175.800 -0.002 0.000 1.112 135 F CA -0.873 57.136 58.000 0.015 0.000 1.096 135 F CB 1.441 40.472 39.000 0.051 0.000 1.129 135 F HN 0.109 nan 8.300 nan 0.000 0.486 136 R N 2.537 123.159 120.500 0.203 0.000 2.441 136 R HA 0.280 4.578 4.340 -0.070 0.000 0.284 136 R C -0.551 175.864 176.300 0.191 0.000 1.070 136 R CA -0.840 55.241 56.100 -0.032 0.000 1.047 136 R CB -0.064 30.199 30.300 -0.061 0.000 1.016 136 R HN 0.669 nan 8.270 nan 0.000 0.477 137 F N 0.381 120.450 119.950 0.199 0.000 2.969 137 F HA -0.260 4.248 4.527 -0.031 0.000 0.273 137 F C 1.383 177.301 175.800 0.197 0.000 0.986 137 F CA 1.359 59.442 58.000 0.138 0.000 0.926 137 F CB -2.203 36.796 39.000 -0.001 0.000 0.887 137 F HN 1.027 nan 8.300 nan 0.000 0.816 138 G N -0.601 108.333 108.800 0.223 0.000 2.564 138 G HA2 -0.387 3.531 3.960 -0.070 0.000 0.273 138 G HA3 -0.387 3.531 3.960 -0.070 0.000 0.273 138 G C 0.463 175.477 174.900 0.191 0.000 1.242 138 G CA 0.345 45.504 45.100 0.098 0.000 0.951 138 G HN 0.354 nan 8.290 nan 0.000 0.564 139 Y N -0.463 119.947 120.300 0.183 0.000 2.352 139 Y HA 0.083 4.590 4.550 -0.071 0.000 0.292 139 Y C 2.547 178.529 175.900 0.137 0.000 1.136 139 Y CA 1.355 59.516 58.100 0.103 0.000 1.227 139 Y CB -0.636 37.863 38.460 0.065 0.000 0.991 139 Y HN 0.593 nan 8.280 nan 0.000 0.545 140 W N 0.855 122.277 121.300 0.205 0.000 2.313 140 W HA -0.204 4.434 4.660 -0.036 0.000 0.293 140 W C 2.233 178.845 176.519 0.154 0.000 1.216 140 W CA 1.978 59.416 57.345 0.155 0.000 1.223 140 W CB -0.521 29.033 29.460 0.156 0.000 1.138 140 W HN 0.036 nan 8.180 nan 0.000 0.535 141 G N -0.317 108.708 108.800 0.375 0.000 2.744 141 G HA2 -0.087 3.832 3.960 -0.070 0.000 0.211 141 G HA3 -0.087 3.832 3.960 -0.070 0.000 0.211 141 G C 0.926 175.825 174.900 -0.002 0.000 1.143 141 G CA 0.514 45.743 45.100 0.215 0.000 0.788 141 G HN 0.238 nan 8.290 nan 0.000 0.534 142 L N 1.237 122.375 121.223 -0.142 0.000 2.616 142 L HA 0.250 4.548 4.340 -0.070 0.000 0.229 142 L C 1.761 178.486 176.870 -0.243 0.000 1.110 142 L CA 0.116 54.761 54.840 -0.324 0.000 0.884 142 L CB 0.337 42.172 42.059 -0.373 0.000 1.115 142 L HN 0.202 nan 8.230 nan 0.000 0.481 143 S N -1.407 114.132 115.700 -0.268 0.000 2.600 143 S HA 0.050 4.478 4.470 -0.070 0.000 0.265 143 S C 1.360 175.804 174.600 -0.260 0.000 1.325 143 S CA -0.395 57.644 58.200 -0.268 0.000 1.002 143 S CB 0.886 63.884 63.200 -0.336 0.000 0.921 143 S HN 0.208 nan 8.310 nan 0.000 0.554 144 K N 1.122 121.412 120.400 -0.184 0.000 2.020 144 K HA -0.213 4.066 4.320 -0.070 0.000 0.212 144 K C 2.194 178.692 176.600 -0.169 0.000 1.050 144 K CA 1.842 58.047 56.287 -0.136 0.000 0.929 144 K CB -0.373 32.073 32.500 -0.089 0.000 0.714 144 K HN 0.751 nan 8.250 nan 0.000 0.443 145 K N -0.427 119.844 120.400 -0.215 0.000 1.985 145 K HA -0.128 4.150 4.320 -0.070 0.000 0.210 145 K C 2.129 178.489 176.600 -0.400 0.000 1.047 145 K CA 1.805 57.960 56.287 -0.220 0.000 0.932 145 K CB -0.505 31.906 32.500 -0.148 0.000 0.716 145 K HN 0.314 nan 8.250 nan 0.000 0.439 146 G N 0.476 108.748 108.800 -0.881 0.000 2.442 146 G HA2 -0.307 3.611 3.960 -0.070 0.000 0.219 146 G HA3 -0.307 3.611 3.960 -0.070 0.000 0.219 146 G C 1.501 176.146 174.900 -0.425 0.000 1.141 146 G CA 1.303 45.608 45.100 -1.325 0.000 0.763 146 G HN 0.530 nan 8.290 nan 0.000 0.554 147 S N 1.223 116.782 115.700 -0.235 0.000 2.440 147 S HA -0.263 4.165 4.470 -0.070 0.000 0.240 147 S C 2.204 176.819 174.600 0.025 0.000 1.014 147 S CA 1.792 59.986 58.200 -0.010 0.000 0.980 147 S CB -0.526 62.669 63.200 -0.007 0.000 0.775 147 S HN 0.779 nan 8.310 nan 0.000 0.499 148 Q N 1.597 121.387 119.800 -0.016 0.000 2.364 148 Q HA -0.077 4.222 4.340 -0.070 0.000 0.207 148 Q C 1.796 177.832 176.000 0.060 0.000 0.970 148 Q CA 1.539 57.357 55.803 0.024 0.000 0.888 148 Q CB -1.071 27.681 28.738 0.024 0.000 0.951 148 Q HN 0.745 nan 8.270 nan 0.000 0.469 149 T N -2.681 111.930 114.554 0.095 0.000 3.086 149 T HA 0.505 4.813 4.350 -0.070 0.000 0.250 149 T C 0.758 175.509 174.700 0.085 0.000 1.074 149 T CA -0.079 62.105 62.100 0.139 0.000 0.988 149 T CB 0.165 69.210 68.868 0.295 0.000 0.988 149 T HN 0.404 nan 8.240 nan 0.000 0.530 150 A N 2.243 125.098 122.820 0.057 0.000 2.531 150 A HA 0.556 4.835 4.320 -0.070 0.000 0.236 150 A C 0.469 177.994 177.584 -0.098 0.000 1.062 150 A CA -0.513 51.487 52.037 -0.061 0.000 0.760 150 A CB -0.388 18.536 19.000 -0.127 0.000 0.995 150 A HN 0.889 nan 8.150 nan 0.000 0.501 151 I N -1.321 119.151 120.570 -0.163 0.000 2.846 151 I HA 0.689 4.817 4.170 -0.070 0.000 0.307 151 I C -0.263 175.755 176.117 -0.164 0.000 1.053 151 I CA -0.843 60.380 61.300 -0.127 0.000 1.050 151 I CB 2.049 39.981 38.000 -0.113 0.000 1.239 151 I HN 0.698 nan 8.210 nan 0.000 0.439 152 E N 4.233 124.370 120.200 -0.105 0.000 2.174 152 E HA 0.458 4.766 4.350 -0.070 0.000 0.282 152 E C -1.441 175.085 176.600 -0.123 0.000 0.992 152 E CA -0.754 55.594 56.400 -0.086 0.000 0.803 152 E CB 1.447 31.146 29.700 -0.001 0.000 1.090 152 E HN 0.596 nan 8.360 nan 0.000 0.396 153 L N 5.671 126.804 121.223 -0.150 0.000 2.276 153 L HA 0.371 4.669 4.340 -0.070 0.000 0.286 153 L C -0.298 176.489 176.870 -0.139 0.000 1.061 153 L CA -0.533 54.176 54.840 -0.219 0.000 0.807 153 L CB 0.431 42.392 42.059 -0.163 0.000 1.177 153 L HN 0.663 nan 8.230 nan 0.000 0.429 154 H N 0.047 119.087 119.070 -0.050 0.000 2.949 154 H HA 0.524 5.038 4.556 -0.069 0.000 0.356 154 H C 0.412 175.719 175.328 -0.034 0.000 1.212 154 H CA -1.257 54.766 56.048 -0.041 0.000 1.136 154 H CB 0.766 30.506 29.762 -0.036 0.000 1.869 154 H HN 0.273 nan 8.280 nan 0.000 0.556 155 R N 0.493 121.080 120.500 0.146 0.000 2.159 155 R HA -0.210 4.089 4.340 -0.070 0.000 0.249 155 R C 2.119 178.485 176.300 0.111 0.000 1.136 155 R CA 2.124 58.273 56.100 0.082 0.000 0.951 155 R CB -1.017 29.318 30.300 0.059 0.000 0.876 155 R HN 0.856 nan 8.270 nan 0.000 0.440 156 G N 0.654 109.610 108.800 0.261 0.000 2.448 156 G HA2 -0.302 3.617 3.960 -0.070 0.000 0.219 156 G HA3 -0.302 3.617 3.960 -0.070 0.000 0.219 156 G C 1.552 176.506 174.900 0.090 0.000 1.127 156 G CA 0.777 46.000 45.100 0.205 0.000 0.766 156 G HN 0.220 nan 8.290 nan 0.000 0.552 157 R N 0.123 120.570 120.500 -0.088 0.000 2.119 157 R HA 0.047 4.346 4.340 -0.070 0.000 0.222 157 R C 2.332 178.570 176.300 -0.103 0.000 1.088 157 R CA 1.443 57.415 56.100 -0.214 0.000 0.984 157 R CB -0.115 29.874 30.300 -0.519 0.000 0.884 157 R HN 0.360 nan 8.270 nan 0.000 0.447 158 V N -3.566 116.307 119.914 -0.068 0.000 3.578 158 V HA 0.205 4.283 4.120 -0.070 0.000 0.290 158 V C 1.299 177.423 176.094 0.050 0.000 1.376 158 V CA 0.560 62.846 62.300 -0.023 0.000 1.083 158 V CB 0.306 32.094 31.823 -0.059 0.000 0.911 158 V HN 0.077 nan 8.190 nan 0.000 0.433 159 T N 2.307 116.900 114.554 0.064 0.000 2.685 159 T HA -0.189 4.119 4.350 -0.070 0.000 0.268 159 T C 1.431 176.287 174.700 0.259 0.000 1.034 159 T CA 2.624 64.790 62.100 0.110 0.000 1.149 159 T CB -0.331 68.597 68.868 0.099 0.000 0.860 159 T HN 0.575 nan 8.240 nan 0.000 0.449 160 N N 0.082 118.958 118.700 0.293 0.000 2.197 160 N HA 0.254 4.952 4.740 -0.070 0.000 0.228 160 N C 1.403 177.192 175.510 0.464 0.000 1.212 160 N CA -0.110 53.193 53.050 0.421 0.000 0.883 160 N CB 0.125 38.778 38.487 0.277 0.000 1.107 160 N HN 0.556 nan 8.380 nan 0.000 0.519 161 I N -1.100 119.698 120.570 0.380 0.000 2.676 161 I HA -0.128 4.000 4.170 -0.070 0.000 0.259 161 I C 1.738 178.049 176.117 0.322 0.000 1.194 161 I CA 1.078 62.586 61.300 0.345 0.000 1.473 161 I CB -0.621 37.467 38.000 0.146 0.000 1.096 161 I HN 0.092 nan 8.210 nan 0.000 0.443 162 H N -0.432 118.679 119.070 0.069 0.000 2.543 162 H HA -0.093 4.421 4.556 -0.070 0.000 0.286 162 H C 1.328 176.536 175.328 -0.199 0.000 1.037 162 H CA 1.437 57.433 56.048 -0.087 0.000 1.250 162 H CB -0.964 28.690 29.762 -0.179 0.000 1.373 162 H HN 0.487 nan 8.280 nan 0.000 0.580 163 H N -0.849 117.949 119.070 -0.452 0.000 2.539 163 H HA 0.158 4.672 4.556 -0.070 0.000 0.267 163 H C -0.603 174.278 175.328 -0.745 0.000 0.982 163 H CA 0.167 55.812 56.048 -0.671 0.000 1.146 163 H CB 0.192 29.419 29.762 -0.892 0.000 1.382 163 H HN 0.406 nan 8.280 nan 0.000 0.577 164 Y N -0.673 119.636 120.300 0.014 0.000 2.485 164 Y HA 0.509 5.019 4.550 -0.067 0.000 0.345 164 Y C 0.996 176.908 175.900 0.021 0.000 0.998 164 Y CA -1.292 56.821 58.100 0.021 0.000 1.059 164 Y CB 1.398 39.869 38.460 0.019 0.000 1.234 164 Y HN 0.026 nan 8.280 nan 0.000 0.461 165 G N 0.119 109.018 108.800 0.166 0.000 2.588 165 G HA2 0.484 4.402 3.960 -0.070 0.000 0.281 165 G HA3 0.484 4.402 3.960 -0.070 0.000 0.281 165 G C 0.349 175.322 174.900 0.123 0.000 1.236 165 G CA 0.087 45.259 45.100 0.121 0.000 0.969 165 G HN 1.190 nan 8.290 nan 0.000 0.504 166 G N -1.639 107.222 108.800 0.101 0.000 2.642 166 G HA2 0.239 4.158 3.960 -0.070 0.000 0.231 166 G HA3 0.239 4.158 3.960 -0.070 0.000 0.231 166 G C 0.159 175.104 174.900 0.074 0.000 1.338 166 G CA 0.731 45.880 45.100 0.082 0.000 0.883 166 G HN 1.945 nan 8.290 nan 0.000 0.570 167 T N -0.819 113.763 114.554 0.048 0.000 2.928 167 T HA 0.570 4.878 4.350 -0.070 0.000 0.296 167 T C 1.769 176.456 174.700 -0.022 0.000 1.000 167 T CA 0.299 62.412 62.100 0.021 0.000 0.989 167 T CB 0.901 69.783 68.868 0.025 0.000 1.005 167 T HN 1.674 nan 8.240 nan 0.000 0.442 168 I N 2.676 123.220 120.570 -0.043 0.000 2.454 168 I HA 0.019 4.148 4.170 -0.070 0.000 0.254 168 I C 1.207 177.239 176.117 -0.141 0.000 1.156 168 I CA 1.080 62.328 61.300 -0.086 0.000 1.433 168 I CB -0.289 37.656 38.000 -0.093 0.000 1.082 168 I HN 0.434 nan 8.210 nan 0.000 0.432 169 L N 1.741 122.883 121.223 -0.136 0.000 2.217 169 L HA 0.299 4.597 4.340 -0.070 0.000 0.211 169 L C 1.357 178.016 176.870 -0.352 0.000 1.107 169 L CA 1.260 55.983 54.840 -0.195 0.000 0.783 169 L CB -1.697 40.302 42.059 -0.100 0.000 0.919 169 L HN 0.675 nan 8.230 nan 0.000 0.442 170 G N -1.115 107.551 108.800 -0.223 0.000 2.781 170 G HA2 -0.041 3.877 3.960 -0.070 0.000 0.683 170 G HA3 -0.041 3.877 3.960 -0.070 0.000 0.683 170 G C -0.361 174.552 174.900 0.021 0.000 1.390 170 G CA -0.116 44.891 45.100 -0.155 0.000 0.850 170 G HN 0.464 nan 8.290 nan 0.000 0.557 171 S N -1.168 114.659 115.700 0.213 0.000 2.685 171 S HA 1.000 5.428 4.470 -0.070 0.000 0.282 171 S C -0.001 174.721 174.600 0.205 0.000 1.159 171 S CA 1.101 59.400 58.200 0.165 0.000 0.833 171 S CB 1.675 64.931 63.200 0.093 0.000 1.151 171 S HN 2.686 nan 8.310 nan 0.000 0.485 172 S N 0.908 116.686 115.700 0.130 0.000 2.615 172 S HA 0.769 5.197 4.470 -0.070 0.000 0.269 172 S C -1.463 173.186 174.600 0.081 0.000 1.161 172 S CA -0.946 57.310 58.200 0.093 0.000 0.817 172 S CB 1.583 64.852 63.200 0.116 0.000 1.131 172 S HN 0.840 nan 8.310 nan 0.000 0.467 173 R N -0.386 120.155 120.500 0.068 0.000 2.778 173 R HA 0.822 5.120 4.340 -0.070 0.000 0.277 173 R C 0.084 176.443 176.300 0.098 0.000 0.977 173 R CA 0.959 57.105 56.100 0.077 0.000 0.950 173 R CB 1.598 31.930 30.300 0.054 0.000 1.165 173 R HN 1.888 nan 8.270 nan 0.000 0.474 174 G N 2.669 111.537 108.800 0.113 0.000 2.712 174 G HA2 -0.113 3.805 3.960 -0.070 0.000 0.686 174 G HA3 -0.113 3.805 3.960 -0.070 0.000 0.686 174 G C -2.797 172.193 174.900 0.151 0.000 1.181 174 G CA -1.167 44.003 45.100 0.115 0.000 0.762 174 G HN 0.493 nan 8.290 nan 0.000 0.641 175 P HA 0.535 nan 4.420 nan 0.000 0.276 175 P C -0.467 176.891 177.300 0.097 0.000 1.252 175 P CA -0.375 62.786 63.100 0.103 0.000 0.802 175 P CB 0.842 32.573 31.700 0.052 0.000 1.035 176 Q N -0.099 119.727 119.800 0.043 0.000 2.496 176 Q HA 0.284 4.583 4.340 -0.070 0.000 0.286 176 Q C -0.937 175.031 176.000 -0.054 0.000 1.103 176 Q CA -0.643 55.165 55.803 0.008 0.000 0.813 176 Q CB 1.281 30.024 28.738 0.008 0.000 1.444 176 Q HN 0.410 nan 8.270 nan 0.000 0.443 177 D N 1.590 121.955 120.400 -0.058 0.000 2.339 177 D HA 0.131 4.729 4.640 -0.070 0.000 0.256 177 D C -1.711 174.528 176.300 -0.102 0.000 1.214 177 D CA -1.688 52.270 54.000 -0.069 0.000 0.877 177 D CB 1.127 41.895 40.800 -0.054 0.000 1.111 177 D HN 0.047 nan 8.370 nan 0.000 0.478 178 P HA -0.112 nan 4.420 nan 0.000 0.219 178 P C 0.879 178.114 177.300 -0.108 0.000 1.146 178 P CA 1.217 64.237 63.100 -0.134 0.000 0.808 178 P CB 0.359 31.989 31.700 -0.116 0.000 0.779 179 K N -0.280 120.070 120.400 -0.083 0.000 2.062 179 K HA -0.087 4.191 4.320 -0.070 0.000 0.205 179 K C 2.069 178.624 176.600 -0.075 0.000 1.051 179 K CA 1.053 57.298 56.287 -0.069 0.000 0.941 179 K CB -0.236 32.233 32.500 -0.052 0.000 0.719 179 K HN 0.201 nan 8.250 nan 0.000 0.440 180 E N 0.563 120.714 120.200 -0.082 0.000 2.058 180 E HA -0.200 4.108 4.350 -0.070 0.000 0.194 180 E C 2.078 178.609 176.600 -0.115 0.000 0.997 180 E CA 1.319 57.664 56.400 -0.091 0.000 0.801 180 E CB -0.102 29.540 29.700 -0.096 0.000 0.746 180 E HN 0.308 nan 8.360 nan 0.000 0.450 181 M N 0.513 120.029 119.600 -0.140 0.000 2.117 181 M HA -0.154 4.284 4.480 -0.070 0.000 0.262 181 M C 2.490 178.693 176.300 -0.162 0.000 1.065 181 M CA 1.203 56.394 55.300 -0.182 0.000 1.114 181 M CB -0.275 32.192 32.600 -0.221 0.000 1.361 181 M HN 0.011 nan 8.290 nan 0.000 0.408 182 V N 0.253 120.093 119.914 -0.124 0.000 2.453 182 V HA -0.227 3.851 4.120 -0.070 0.000 0.247 182 V C 1.702 177.755 176.094 -0.069 0.000 1.048 182 V CA 1.606 63.851 62.300 -0.092 0.000 1.049 182 V CB -0.788 30.991 31.823 -0.073 0.000 0.672 182 V HN 0.364 nan 8.190 nan 0.000 0.457 183 D N 0.384 120.744 120.400 -0.067 0.000 2.133 183 D HA -0.179 4.419 4.640 -0.070 0.000 0.192 183 D C 2.288 178.563 176.300 -0.043 0.000 1.001 183 D CA 2.143 56.113 54.000 -0.049 0.000 0.844 183 D CB -0.507 40.262 40.800 -0.051 0.000 0.944 183 D HN 0.386 nan 8.370 nan 0.000 0.447 184 T N 1.074 115.588 114.554 -0.067 0.000 2.708 184 T HA -0.092 4.216 4.350 -0.070 0.000 0.266 184 T C 2.237 176.933 174.700 -0.006 0.000 1.037 184 T CA 0.638 62.711 62.100 -0.046 0.000 1.146 184 T CB -0.374 68.427 68.868 -0.111 0.000 0.865 184 T HN 0.129 nan 8.240 nan 0.000 0.435 185 L N 0.633 121.826 121.223 -0.049 0.000 2.079 185 L HA -0.141 4.158 4.340 -0.070 0.000 0.210 185 L C 2.789 179.671 176.870 0.020 0.000 1.081 185 L CA 1.481 56.320 54.840 -0.003 0.000 0.752 185 L CB -0.581 41.451 42.059 -0.045 0.000 0.896 185 L HN 0.347 nan 8.230 nan 0.000 0.433 186 E N -0.115 120.086 120.200 0.001 0.000 2.028 186 E HA -0.237 4.072 4.350 -0.070 0.000 0.190 186 E C 2.282 178.891 176.600 0.015 0.000 0.984 186 E CA 0.888 57.292 56.400 0.008 0.000 0.800 186 E CB -0.101 29.598 29.700 -0.002 0.000 0.758 186 E HN 0.333 nan 8.360 nan 0.000 0.448 187 R N 0.588 121.096 120.500 0.014 0.000 2.127 187 R HA -0.166 4.132 4.340 -0.070 0.000 0.238 187 R C 1.724 178.042 176.300 0.029 0.000 1.134 187 R CA 1.101 57.212 56.100 0.017 0.000 0.975 187 R CB 0.025 30.333 30.300 0.013 0.000 0.865 187 R HN 0.075 nan 8.270 nan 0.000 0.447 188 L N -0.368 120.885 121.223 0.049 0.000 2.567 188 L HA 0.299 4.598 4.340 -0.070 0.000 0.225 188 L C 1.119 178.011 176.870 0.037 0.000 1.119 188 L CA 1.372 56.246 54.840 0.057 0.000 0.871 188 L CB 0.304 42.435 42.059 0.119 0.000 1.036 188 L HN 0.513 nan 8.230 nan 0.000 0.459 189 G N -0.297 108.521 108.800 0.031 0.000 2.149 189 G HA2 -0.226 3.693 3.960 -0.070 0.000 0.235 189 G HA3 -0.226 3.693 3.960 -0.070 0.000 0.235 189 G C 0.235 175.136 174.900 0.001 0.000 1.018 189 G CA 0.177 45.285 45.100 0.014 0.000 0.728 189 G HN 0.094 nan 8.290 nan 0.000 0.508 190 V N 0.003 119.928 119.914 0.018 0.000 2.572 190 V HA 0.221 4.299 4.120 -0.070 0.000 0.291 190 V C 1.338 177.392 176.094 -0.066 0.000 1.039 190 V CA 1.087 63.383 62.300 -0.007 0.000 1.055 190 V CB 1.250 33.114 31.823 0.069 0.000 0.969 190 V HN 0.483 nan 8.190 nan 0.000 0.482 191 N N 3.328 121.917 118.700 -0.186 0.000 2.407 191 N HA 0.368 5.066 4.740 -0.070 0.000 0.182 191 N C -0.256 174.952 175.510 -0.502 0.000 1.079 191 N CA 0.106 52.954 53.050 -0.337 0.000 0.882 191 N CB 0.572 38.700 38.487 -0.597 0.000 1.106 191 N HN 0.577 nan 8.380 nan 0.000 0.461 192 I N 1.324 121.621 120.570 -0.455 0.000 2.478 192 I HA 0.258 4.386 4.170 -0.070 0.000 0.287 192 I C -1.285 174.632 176.117 -0.333 0.000 1.042 192 I CA -0.519 60.499 61.300 -0.470 0.000 1.067 192 I CB 2.665 40.251 38.000 -0.690 0.000 1.233 192 I HN -0.060 nan 8.210 nan 0.000 0.431 193 L N 6.405 127.478 121.223 -0.250 0.000 2.265 193 L HA 0.509 4.807 4.340 -0.070 0.000 0.289 193 L C -1.178 175.588 176.870 -0.172 0.000 1.033 193 L CA -0.506 54.276 54.840 -0.097 0.000 0.814 193 L CB 0.843 42.902 42.059 -0.001 0.000 1.203 193 L HN 0.435 nan 8.230 nan 0.000 0.423 194 F N 2.176 122.184 119.950 0.097 0.000 2.421 194 F HA 0.220 4.704 4.527 -0.071 0.000 0.358 194 F C 0.880 176.756 175.800 0.127 0.000 1.115 194 F CA -0.490 57.579 58.000 0.115 0.000 1.160 194 F CB 1.424 40.450 39.000 0.045 0.000 1.123 194 F HN 0.375 nan 8.300 nan 0.000 0.508 195 T N 1.139 115.878 114.554 0.308 0.000 2.753 195 T HA 0.599 4.907 4.350 -0.070 0.000 0.297 195 T C -0.490 174.328 174.700 0.196 0.000 0.981 195 T CA -0.794 61.433 62.100 0.212 0.000 0.956 195 T CB 0.579 69.575 68.868 0.214 0.000 0.936 195 T HN 0.217 nan 8.240 nan 0.000 0.463 196 V N 3.592 123.593 119.914 0.146 0.000 2.350 196 V HA 0.858 4.936 4.120 -0.070 0.000 0.276 196 V C 0.894 177.057 176.094 0.114 0.000 1.028 196 V CA 0.119 62.513 62.300 0.157 0.000 0.860 196 V CB 0.366 32.275 31.823 0.142 0.000 0.990 196 V HN 1.373 nan 8.190 nan 0.000 0.453 197 G N 3.227 112.106 108.800 0.131 0.000 2.333 197 G HA2 0.524 4.443 3.960 -0.070 0.000 0.288 197 G HA3 0.524 4.443 3.960 -0.070 0.000 0.288 197 G C -0.242 174.699 174.900 0.068 0.000 1.286 197 G CA -0.051 45.096 45.100 0.079 0.000 0.865 197 G HN 0.914 nan 8.290 nan 0.000 0.506 198 G N -1.148 107.681 108.800 0.048 0.000 2.574 198 G HA2 0.430 4.349 3.960 -0.070 0.000 0.248 198 G HA3 0.430 4.349 3.960 -0.070 0.000 0.248 198 G C 0.748 175.680 174.900 0.054 0.000 1.422 198 G CA 1.067 46.192 45.100 0.042 0.000 1.051 198 G HN 0.731 nan 8.290 nan 0.000 0.560 199 D N -0.717 119.711 120.400 0.048 0.000 2.126 199 D HA -0.101 4.497 4.640 -0.070 0.000 0.190 199 D C 2.508 178.848 176.300 0.066 0.000 1.001 199 D CA 2.371 56.403 54.000 0.052 0.000 0.841 199 D CB -0.635 40.191 40.800 0.044 0.000 0.949 199 D HN 0.361 nan 8.370 nan 0.000 0.446 200 G N -1.077 107.765 108.800 0.070 0.000 2.459 200 G HA2 -0.308 3.610 3.960 -0.070 0.000 0.217 200 G HA3 -0.308 3.610 3.960 -0.070 0.000 0.217 200 G C 1.726 176.709 174.900 0.139 0.000 1.183 200 G CA 1.734 46.890 45.100 0.094 0.000 0.776 200 G HN 0.339 nan 8.290 nan 0.000 0.552 201 T N 1.042 115.674 114.554 0.130 0.000 2.665 201 T HA -0.152 4.157 4.350 -0.070 0.000 0.268 201 T C 2.477 177.304 174.700 0.212 0.000 1.035 201 T CA 1.628 63.832 62.100 0.173 0.000 1.151 201 T CB -0.197 68.702 68.868 0.052 0.000 0.862 201 T HN 0.215 nan 8.240 nan 0.000 0.438 202 Q N 0.833 120.710 119.800 0.128 0.000 2.123 202 Q HA 0.083 4.381 4.340 -0.070 0.000 0.199 202 Q C 2.461 178.507 176.000 0.077 0.000 0.966 202 Q CA 1.011 56.873 55.803 0.098 0.000 0.845 202 Q CB -0.376 28.396 28.738 0.057 0.000 0.907 202 Q HN 0.538 nan 8.270 nan 0.000 0.439 203 R N 0.083 120.628 120.500 0.074 0.000 2.091 203 R HA -0.111 4.187 4.340 -0.070 0.000 0.238 203 R C 2.379 178.704 176.300 0.042 0.000 1.136 203 R CA 1.350 57.480 56.100 0.050 0.000 0.959 203 R CB -0.694 29.636 30.300 0.050 0.000 0.856 203 R HN 0.364 nan 8.270 nan 0.000 0.437 204 G N 0.629 109.482 108.800 0.088 0.000 2.422 204 G HA2 -0.271 3.648 3.960 -0.070 0.000 0.218 204 G HA3 -0.271 3.648 3.960 -0.070 0.000 0.218 204 G C 1.533 176.402 174.900 -0.052 0.000 1.146 204 G CA 0.805 45.905 45.100 -0.001 0.000 0.769 204 G HN 0.423 nan 8.290 nan 0.000 0.547 205 A N 0.605 123.472 122.820 0.077 0.000 1.902 205 A HA 0.099 4.377 4.320 -0.070 0.000 0.217 205 A C 2.425 180.002 177.584 -0.011 0.000 1.181 205 A CA 1.181 53.251 52.037 0.055 0.000 0.623 205 A CB -0.427 18.632 19.000 0.100 0.000 0.818 205 A HN 0.346 nan 8.150 nan 0.000 0.443 206 L N -0.474 120.742 121.223 -0.012 0.000 2.012 206 L HA -0.204 4.094 4.340 -0.070 0.000 0.210 206 L C 2.603 179.447 176.870 -0.044 0.000 1.073 206 L CA 1.431 56.253 54.840 -0.029 0.000 0.748 206 L CB -0.643 41.402 42.059 -0.023 0.000 0.891 206 L HN 0.275 nan 8.230 nan 0.000 0.431 207 V N 0.327 120.208 119.914 -0.055 0.000 2.255 207 V HA -0.344 3.734 4.120 -0.070 0.000 0.247 207 V C 2.328 178.368 176.094 -0.089 0.000 1.051 207 V CA 2.122 64.378 62.300 -0.073 0.000 1.018 207 V CB -0.350 31.418 31.823 -0.091 0.000 0.641 207 V HN 0.317 nan 8.190 nan 0.000 0.445 208 I N 0.083 120.581 120.570 -0.120 0.000 2.163 208 I HA -0.284 3.844 4.170 -0.070 0.000 0.243 208 I C 2.752 178.824 176.117 -0.076 0.000 1.085 208 I CA 1.982 63.208 61.300 -0.123 0.000 1.347 208 I CB -0.496 37.413 38.000 -0.152 0.000 1.044 208 I HN 0.385 nan 8.210 nan 0.000 0.408 209 S N 0.046 115.712 115.700 -0.057 0.000 2.370 209 S HA -0.303 4.125 4.470 -0.070 0.000 0.226 209 S C 2.066 176.643 174.600 -0.037 0.000 1.033 209 S CA 1.876 60.052 58.200 -0.040 0.000 1.011 209 S CB -0.241 62.939 63.200 -0.034 0.000 0.852 209 S HN 0.449 nan 8.310 nan 0.000 0.457 210 Q N 0.177 119.952 119.800 -0.042 0.000 2.020 210 Q HA -0.169 4.129 4.340 -0.070 0.000 0.202 210 Q C 2.158 178.136 176.000 -0.036 0.000 0.982 210 Q CA 1.960 57.741 55.803 -0.036 0.000 0.838 210 Q CB -0.285 28.431 28.738 -0.037 0.000 0.899 210 Q HN 0.657 nan 8.270 nan 0.000 0.423 211 E N 0.105 120.277 120.200 -0.046 0.000 2.118 211 E HA -0.184 4.124 4.350 -0.070 0.000 0.195 211 E C 1.556 178.134 176.600 -0.036 0.000 0.992 211 E CA 1.546 57.919 56.400 -0.045 0.000 0.804 211 E CB -0.306 29.358 29.700 -0.060 0.000 0.741 211 E HN 0.416 nan 8.360 nan 0.000 0.458 212 A N 0.563 123.361 122.820 -0.036 0.000 1.969 212 A HA -0.158 4.120 4.320 -0.070 0.000 0.218 212 A C 2.017 179.594 177.584 -0.011 0.000 1.169 212 A CA 1.583 53.607 52.037 -0.022 0.000 0.635 212 A CB -0.347 18.642 19.000 -0.019 0.000 0.810 212 A HN 0.225 nan 8.150 nan 0.000 0.445 213 K N -0.466 119.925 120.400 -0.015 0.000 2.001 213 K HA -0.084 4.194 4.320 -0.070 0.000 0.208 213 K C 2.166 178.760 176.600 -0.010 0.000 1.048 213 K CA 1.207 57.488 56.287 -0.011 0.000 0.932 213 K CB -0.251 32.240 32.500 -0.015 0.000 0.715 213 K HN 0.336 nan 8.250 nan 0.000 0.437 214 R N 0.872 121.363 120.500 -0.015 0.000 2.174 214 R HA -0.173 4.125 4.340 -0.070 0.000 0.253 214 R C 1.978 178.272 176.300 -0.011 0.000 1.165 214 R CA 1.480 57.571 56.100 -0.014 0.000 0.984 214 R CB -0.246 30.043 30.300 -0.019 0.000 0.873 214 R HN 0.251 nan 8.270 nan 0.000 0.456 215 R N -0.629 119.865 120.500 -0.010 0.000 2.317 215 R HA 0.102 4.400 4.340 -0.070 0.000 0.208 215 R C 0.917 177.218 176.300 0.002 0.000 0.914 215 R CA 0.487 56.584 56.100 -0.006 0.000 1.060 215 R CB 0.564 30.859 30.300 -0.008 0.000 1.015 215 R HN 0.295 nan 8.270 nan 0.000 0.498 216 G N 1.766 110.569 108.800 0.005 0.000 2.273 216 G HA2 -0.248 3.670 3.960 -0.070 0.000 0.280 216 G HA3 -0.248 3.670 3.960 -0.070 0.000 0.280 216 G C 0.068 174.982 174.900 0.024 0.000 1.047 216 G CA 0.191 45.299 45.100 0.013 0.000 0.869 216 G HN 0.141 nan 8.290 nan 0.000 0.502 217 V N -0.382 119.547 119.914 0.024 0.000 2.465 217 V HA 0.386 4.464 4.120 -0.070 0.000 0.279 217 V C 0.688 176.823 176.094 0.068 0.000 1.045 217 V CA -0.596 61.728 62.300 0.040 0.000 0.938 217 V CB 1.805 33.644 31.823 0.026 0.000 0.986 217 V HN 0.325 nan 8.190 nan 0.000 0.467 218 D N 4.664 125.130 120.400 0.109 0.000 2.498 218 D HA 0.310 4.908 4.640 -0.070 0.000 0.229 218 D C -0.436 176.027 176.300 0.271 0.000 1.188 218 D CA 0.322 54.436 54.000 0.190 0.000 1.028 218 D CB -0.383 40.558 40.800 0.235 0.000 1.087 218 D HN 0.475 nan 8.370 nan 0.000 0.510 219 I N 1.228 121.911 120.570 0.188 0.000 2.534 219 I HA 0.146 4.274 4.170 -0.070 0.000 0.288 219 I C -0.194 176.005 176.117 0.137 0.000 1.077 219 I CA -0.989 60.403 61.300 0.153 0.000 1.051 219 I CB 2.060 40.089 38.000 0.048 0.000 1.234 219 I HN 0.056 nan 8.210 nan 0.000 0.425 220 S N 5.572 121.371 115.700 0.166 0.000 2.499 220 S HA 0.607 5.035 4.470 -0.070 0.000 0.279 220 S C -0.694 173.888 174.600 -0.030 0.000 1.219 220 S CA -0.398 57.854 58.200 0.087 0.000 1.062 220 S CB 1.009 64.309 63.200 0.166 0.000 0.978 220 S HN 0.347 nan 8.310 nan 0.000 0.489 221 V N 6.367 126.277 119.914 -0.007 0.000 2.350 221 V HA 0.511 4.590 4.120 -0.070 0.000 0.285 221 V C -0.820 175.294 176.094 0.034 0.000 1.014 221 V CA -0.660 61.633 62.300 -0.012 0.000 0.831 221 V CB 0.560 32.379 31.823 -0.007 0.000 1.000 221 V HN 0.860 nan 8.190 nan 0.000 0.433 222 F N 3.170 123.054 119.950 -0.110 0.000 2.482 222 F HA 0.816 5.301 4.527 -0.071 0.000 0.331 222 F C 0.625 176.506 175.800 0.135 0.000 1.115 222 F CA -0.547 57.454 58.000 0.002 0.000 0.955 222 F CB 1.858 40.842 39.000 -0.027 0.000 1.136 222 F HN 0.535 nan 8.300 nan 0.000 0.452 223 G N 4.432 113.292 108.800 0.100 0.000 2.332 223 G HA2 0.525 4.443 3.960 -0.070 0.000 0.310 223 G HA3 0.525 4.443 3.960 -0.070 0.000 0.310 223 G C -1.634 173.455 174.900 0.316 0.000 1.123 223 G CA -0.563 44.656 45.100 0.199 0.000 0.873 223 G HN 0.524 nan 8.290 nan 0.000 0.460 224 V N 5.035 125.148 119.914 0.332 0.000 2.333 224 V HA 0.257 4.335 4.120 -0.070 0.000 0.274 224 V C -2.006 174.254 176.094 0.276 0.000 1.028 224 V CA -1.627 60.850 62.300 0.295 0.000 0.851 224 V CB 1.531 33.487 31.823 0.222 0.000 1.000 224 V HN 0.578 nan 8.190 nan 0.000 0.456 225 P HA 0.202 nan 4.420 nan 0.000 0.271 225 P C -0.637 176.714 177.300 0.084 0.000 1.220 225 P CA -0.203 62.982 63.100 0.141 0.000 0.768 225 P CB 0.508 32.269 31.700 0.101 0.000 0.848 226 K N 2.314 122.713 120.400 -0.002 0.000 2.559 226 K HA 0.490 4.769 4.320 -0.070 0.000 0.249 226 K C -1.354 175.155 176.600 -0.151 0.000 0.958 226 K CA -0.296 55.872 56.287 -0.198 0.000 0.901 226 K CB 0.833 33.338 32.500 0.010 0.000 1.124 226 K HN 0.398 nan 8.250 nan 0.000 0.437 227 T N 4.508 118.930 114.554 -0.219 0.000 3.335 227 T HA 0.214 4.523 4.350 -0.070 0.000 0.321 227 T C 0.643 175.295 174.700 -0.080 0.000 0.960 227 T CA -0.698 61.345 62.100 -0.096 0.000 1.034 227 T CB 0.731 69.576 68.868 -0.038 0.000 1.040 227 T HN 0.687 nan 8.240 nan 0.000 0.454 228 I N 2.935 123.491 120.570 -0.022 0.000 2.756 228 I HA -0.022 4.107 4.170 -0.070 0.000 0.262 228 I C 0.975 177.204 176.117 0.187 0.000 1.225 228 I CA 1.227 62.564 61.300 0.062 0.000 1.472 228 I CB 0.284 38.323 38.000 0.065 0.000 1.094 228 I HN 0.639 nan 8.210 nan 0.000 0.454 229 D N 0.906 121.388 120.400 0.137 0.000 2.317 229 D HA -0.130 4.468 4.640 -0.070 0.000 0.211 229 D C 0.872 177.252 176.300 0.134 0.000 0.966 229 D CA 0.512 54.630 54.000 0.195 0.000 0.876 229 D CB -0.342 40.541 40.800 0.138 0.000 0.927 229 D HN 0.398 nan 8.370 nan 0.000 0.519 230 N N 0.884 119.547 118.700 -0.061 0.000 2.754 230 N HA -0.178 4.521 4.740 -0.070 0.000 0.248 230 N C -0.644 174.710 175.510 -0.260 0.000 1.093 230 N CA 0.551 53.370 53.050 -0.385 0.000 0.699 230 N CB -0.369 37.382 38.487 -1.227 0.000 1.016 230 N HN 0.227 nan 8.380 nan 0.000 0.552 231 D N -0.271 120.121 120.400 -0.013 0.000 2.424 231 D HA 0.078 4.676 4.640 -0.070 0.000 0.220 231 D C 0.549 176.882 176.300 0.056 0.000 1.150 231 D CA -0.342 53.727 54.000 0.115 0.000 0.831 231 D CB -0.054 40.859 40.800 0.188 0.000 0.981 231 D HN 0.314 nan 8.370 nan 0.000 0.500 232 L N 2.170 123.390 121.223 -0.006 0.000 2.416 232 L HA 0.257 4.556 4.340 -0.070 0.000 0.272 232 L C 0.395 177.287 176.870 0.036 0.000 1.161 232 L CA -0.252 54.603 54.840 0.025 0.000 0.845 232 L CB 0.997 43.063 42.059 0.013 0.000 1.119 232 L HN 0.113 nan 8.230 nan 0.000 0.464 233 S N 3.296 119.060 115.700 0.107 0.000 2.614 233 S HA 0.407 4.836 4.470 -0.070 0.000 0.265 233 S C 0.313 175.061 174.600 0.248 0.000 1.303 233 S CA -0.182 58.103 58.200 0.143 0.000 1.000 233 S CB 0.046 63.393 63.200 0.246 0.000 0.935 233 S HN 0.638 nan 8.310 nan 0.000 0.551 234 F N -1.026 118.925 119.950 0.002 0.000 3.093 234 F HA -0.154 4.331 4.527 -0.070 0.000 0.287 234 F C 0.677 176.385 175.800 -0.154 0.000 0.882 234 F CA 1.092 59.081 58.000 -0.018 0.000 1.063 234 F CB -1.862 37.158 39.000 0.035 0.000 1.097 234 F HN 0.766 nan 8.300 nan 0.000 0.604 235 S N -1.862 113.748 115.700 -0.150 0.000 2.543 235 S HA 0.521 4.949 4.470 -0.070 0.000 0.271 235 S C 0.073 174.487 174.600 -0.310 0.000 1.148 235 S CA -0.605 57.471 58.200 -0.207 0.000 0.914 235 S CB 0.902 64.069 63.200 -0.055 0.000 1.096 235 S HN 0.308 nan 8.310 nan 0.000 0.471 236 H N 1.973 120.912 119.070 -0.218 0.000 2.622 236 H HA 0.412 4.926 4.556 -0.070 0.000 0.269 236 H C 0.714 175.839 175.328 -0.338 0.000 0.977 236 H CA -0.148 55.718 56.048 -0.304 0.000 1.179 236 H CB 0.612 30.200 29.762 -0.291 0.000 1.458 236 H HN 0.391 nan 8.280 nan 0.000 0.531 237 R N 1.366 121.772 120.500 -0.156 0.000 2.572 237 R HA 0.144 4.442 4.340 -0.070 0.000 0.273 237 R C -1.567 174.740 176.300 0.011 0.000 1.168 237 R CA -0.390 55.588 56.100 -0.204 0.000 1.021 237 R CB 1.179 31.283 30.300 -0.328 0.000 1.249 237 R HN 0.157 nan 8.270 nan 0.000 0.423 238 T N 1.323 115.887 114.554 0.015 0.000 2.888 238 T HA 0.496 4.805 4.350 -0.070 0.000 0.284 238 T C 0.317 175.211 174.700 0.324 0.000 1.017 238 T CA -0.836 61.387 62.100 0.205 0.000 1.022 238 T CB 0.827 69.683 68.868 -0.019 0.000 1.013 238 T HN 0.383 nan 8.240 nan 0.000 0.465 239 F N 0.841 121.096 119.950 0.508 0.000 2.595 239 F HA 0.481 4.965 4.527 -0.071 0.000 0.359 239 F C 1.383 177.346 175.800 0.271 0.000 1.147 239 F CA 0.457 58.729 58.000 0.453 0.000 1.341 239 F CB -0.437 38.754 39.000 0.319 0.000 1.104 239 F HN 1.077 nan 8.300 nan 0.000 0.603 240 G N 3.156 112.217 108.800 0.434 0.000 2.336 240 G HA2 -0.407 3.511 3.960 -0.070 0.000 0.233 240 G HA3 -0.407 3.511 3.960 -0.070 0.000 0.233 240 G C 0.725 175.722 174.900 0.162 0.000 1.053 240 G CA 0.393 45.644 45.100 0.251 0.000 0.625 240 G HN 0.933 nan 8.290 nan 0.000 0.511 241 F N 1.716 121.682 119.950 0.026 0.000 2.069 241 F HA -0.056 4.429 4.527 -0.070 0.000 0.298 241 F C 2.869 178.668 175.800 -0.000 0.000 1.113 241 F CA 2.818 60.816 58.000 -0.004 0.000 1.214 241 F CB -0.172 38.803 39.000 -0.041 0.000 0.978 241 F HN 0.334 nan 8.300 nan 0.000 0.474 242 Q N -0.505 119.232 119.800 -0.105 0.000 2.124 242 Q HA -0.170 4.128 4.340 -0.070 0.000 0.202 242 Q C 2.089 177.983 176.000 -0.177 0.000 0.977 242 Q CA 2.064 57.738 55.803 -0.214 0.000 0.850 242 Q CB -0.424 28.279 28.738 -0.058 0.000 0.901 242 Q HN 0.426 nan 8.270 nan 0.000 0.429 243 T N 0.929 115.440 114.554 -0.072 0.000 2.746 243 T HA -0.159 4.150 4.350 -0.070 0.000 0.267 243 T C 1.935 176.585 174.700 -0.083 0.000 1.039 243 T CA 1.207 63.280 62.100 -0.044 0.000 1.142 243 T CB -0.303 68.580 68.868 0.025 0.000 0.866 243 T HN 0.402 nan 8.240 nan 0.000 0.444 244 A N 1.158 123.913 122.820 -0.109 0.000 1.908 244 A HA -0.100 4.178 4.320 -0.070 0.000 0.218 244 A C 2.593 180.072 177.584 -0.176 0.000 1.181 244 A CA 1.663 53.630 52.037 -0.116 0.000 0.627 244 A CB -1.137 17.807 19.000 -0.094 0.000 0.818 244 A HN 0.364 nan 8.150 nan 0.000 0.445 245 V N 0.278 120.002 119.914 -0.317 0.000 2.287 245 V HA -0.247 3.832 4.120 -0.070 0.000 0.248 245 V C 2.579 178.577 176.094 -0.160 0.000 1.053 245 V CA 2.147 64.278 62.300 -0.281 0.000 1.027 245 V CB -0.827 30.747 31.823 -0.414 0.000 0.646 245 V HN 0.518 nan 8.190 nan 0.000 0.447 246 E N 0.251 120.370 120.200 -0.135 0.000 2.033 246 E HA -0.222 4.086 4.350 -0.070 0.000 0.199 246 E C 2.305 178.865 176.600 -0.067 0.000 1.011 246 E CA 1.244 57.593 56.400 -0.085 0.000 0.815 246 E CB -0.395 29.267 29.700 -0.064 0.000 0.755 246 E HN 0.432 nan 8.360 nan 0.000 0.451 247 K N 0.566 120.929 120.400 -0.062 0.000 2.032 247 K HA -0.057 4.221 4.320 -0.070 0.000 0.209 247 K C 2.139 178.710 176.600 -0.048 0.000 1.048 247 K CA 1.173 57.434 56.287 -0.045 0.000 0.927 247 K CB -0.729 31.752 32.500 -0.032 0.000 0.712 247 K HN 0.132 nan 8.250 nan 0.000 0.441 248 A N 1.063 123.846 122.820 -0.061 0.000 1.917 248 A HA -0.176 4.102 4.320 -0.070 0.000 0.219 248 A C 2.532 180.086 177.584 -0.050 0.000 1.182 248 A CA 2.086 54.090 52.037 -0.055 0.000 0.633 248 A CB -0.836 18.127 19.000 -0.062 0.000 0.819 248 A HN 0.095 nan 8.150 nan 0.000 0.448 249 V N 0.083 119.963 119.914 -0.057 0.000 2.407 249 V HA -0.308 3.770 4.120 -0.070 0.000 0.248 249 V C 2.732 178.802 176.094 -0.041 0.000 1.055 249 V CA 2.327 64.596 62.300 -0.051 0.000 1.049 249 V CB -0.716 31.071 31.823 -0.059 0.000 0.662 249 V HN 0.826 nan 8.190 nan 0.000 0.455 250 Q N 0.009 119.786 119.800 -0.038 0.000 2.079 250 Q HA -0.198 4.100 4.340 -0.070 0.000 0.200 250 Q C 2.249 178.236 176.000 -0.021 0.000 0.974 250 Q CA 1.889 57.676 55.803 -0.027 0.000 0.840 250 Q CB -0.262 28.461 28.738 -0.026 0.000 0.898 250 Q HN 0.611 nan 8.270 nan 0.000 0.430 251 A N 1.086 123.889 122.820 -0.029 0.000 1.908 251 A HA -0.183 4.096 4.320 -0.070 0.000 0.218 251 A C 2.010 179.584 177.584 -0.016 0.000 1.181 251 A CA 1.502 53.520 52.037 -0.032 0.000 0.627 251 A CB -0.722 18.250 19.000 -0.047 0.000 0.818 251 A HN 0.505 nan 8.150 nan 0.000 0.445 252 I N -0.893 119.668 120.570 -0.014 0.000 2.286 252 I HA -0.261 3.868 4.170 -0.070 0.000 0.248 252 I C 2.708 178.851 176.117 0.043 0.000 1.115 252 I CA 1.170 62.474 61.300 0.007 0.000 1.392 252 I CB -0.338 37.655 38.000 -0.011 0.000 1.065 252 I HN 0.300 nan 8.210 nan 0.000 0.418 253 R N 0.763 121.277 120.500 0.024 0.000 2.096 253 R HA -0.110 4.188 4.340 -0.070 0.000 0.235 253 R C 2.432 178.795 176.300 0.104 0.000 1.127 253 R CA 1.399 57.532 56.100 0.055 0.000 0.968 253 R CB -0.426 29.881 30.300 0.011 0.000 0.861 253 R HN 0.369 nan 8.270 nan 0.000 0.440 254 A N 1.555 124.407 122.820 0.053 0.000 1.855 254 A HA -0.081 4.197 4.320 -0.070 0.000 0.215 254 A C 2.443 180.054 177.584 0.044 0.000 1.191 254 A CA 1.579 53.639 52.037 0.038 0.000 0.613 254 A CB -0.704 18.300 19.000 0.006 0.000 0.829 254 A HN 0.355 nan 8.150 nan 0.000 0.442 255 A N -1.420 121.425 122.820 0.042 0.000 1.917 255 A HA -0.219 4.059 4.320 -0.070 0.000 0.219 255 A C 2.171 179.791 177.584 0.060 0.000 1.182 255 A CA 1.924 53.986 52.037 0.041 0.000 0.633 255 A CB -0.916 18.108 19.000 0.039 0.000 0.819 255 A HN 0.813 nan 8.150 nan 0.000 0.448 256 Y N 0.348 120.642 120.300 -0.011 0.000 2.200 256 Y HA -0.037 4.471 4.550 -0.070 0.000 0.290 256 Y C 2.634 178.531 175.900 -0.004 0.000 1.137 256 Y CA 1.316 59.412 58.100 -0.007 0.000 1.163 256 Y CB -0.436 38.017 38.460 -0.012 0.000 0.988 256 Y HN 0.319 nan 8.280 nan 0.000 0.518 257 A N 0.080 122.934 122.820 0.056 0.000 1.908 257 A HA -0.249 4.029 4.320 -0.070 0.000 0.218 257 A C 2.067 179.591 177.584 -0.099 0.000 1.181 257 A CA 2.047 54.069 52.037 -0.024 0.000 0.627 257 A CB -0.832 18.197 19.000 0.048 0.000 0.818 257 A HN 0.574 nan 8.150 nan 0.000 0.445 258 E N -0.350 119.814 120.200 -0.061 0.000 2.106 258 E HA -0.015 4.293 4.350 -0.070 0.000 0.192 258 E C 2.109 178.659 176.600 -0.083 0.000 0.984 258 E CA 1.239 57.608 56.400 -0.053 0.000 0.806 258 E CB -0.306 29.384 29.700 -0.018 0.000 0.750 258 E HN 0.538 nan 8.360 nan 0.000 0.458 259 A N -0.129 122.617 122.820 -0.123 0.000 1.898 259 A HA -0.115 4.163 4.320 -0.070 0.000 0.216 259 A C 2.372 179.841 177.584 -0.190 0.000 1.181 259 A CA 1.344 53.307 52.037 -0.123 0.000 0.620 259 A CB -0.602 18.330 19.000 -0.113 0.000 0.819 259 A HN 0.188 nan 8.150 nan 0.000 0.442 260 V N 0.289 119.998 119.914 -0.342 0.000 2.720 260 V HA -0.156 3.923 4.120 -0.070 0.000 0.256 260 V C 2.187 178.172 176.094 -0.182 0.000 1.082 260 V CA 2.064 64.172 62.300 -0.321 0.000 1.101 260 V CB -0.454 31.082 31.823 -0.478 0.000 0.693 260 V HN 0.518 nan 8.190 nan 0.000 0.479 261 S N -0.373 115.242 115.700 -0.142 0.000 2.593 261 S HA 0.483 4.911 4.470 -0.070 0.000 0.217 261 S C 0.582 175.134 174.600 -0.080 0.000 0.966 261 S CA 0.574 58.719 58.200 -0.092 0.000 0.914 261 S CB 0.090 63.250 63.200 -0.066 0.000 0.776 261 S HN 0.575 nan 8.310 nan 0.000 0.523 262 A N 1.675 124.438 122.820 -0.096 0.000 2.398 262 A HA 0.484 4.762 4.320 -0.070 0.000 0.301 262 A C -0.420 177.082 177.584 -0.137 0.000 1.041 262 A CA -0.739 51.248 52.037 -0.082 0.000 0.711 262 A CB 0.706 19.681 19.000 -0.042 0.000 1.240 262 A HN 0.308 nan 8.150 nan 0.000 0.420 263 N N 1.575 120.181 118.700 -0.157 0.000 2.440 263 N HA 0.158 4.856 4.740 -0.070 0.000 0.265 263 N C -0.891 174.446 175.510 -0.289 0.000 1.239 263 N CA 0.224 53.093 53.050 -0.302 0.000 0.909 263 N CB -0.062 38.311 38.487 -0.191 0.000 1.066 263 N HN 0.583 nan 8.380 nan 0.000 0.474 264 Y N -0.722 119.380 120.300 -0.331 0.000 3.027 264 Y HA -0.204 4.304 4.550 -0.070 0.000 0.195 264 Y C 0.811 176.619 175.900 -0.154 0.000 1.381 264 Y CA 0.598 58.308 58.100 -0.651 0.000 1.015 264 Y CB -1.902 36.054 38.460 -0.839 0.000 1.329 264 Y HN 0.551 nan 8.280 nan 0.000 0.462 265 G N -0.056 108.770 108.800 0.043 0.000 2.332 265 G HA2 0.585 4.503 3.960 -0.070 0.000 0.310 265 G HA3 0.585 4.503 3.960 -0.070 0.000 0.310 265 G C -0.809 174.210 174.900 0.199 0.000 1.123 265 G CA -0.584 44.574 45.100 0.098 0.000 0.873 265 G HN 0.213 nan 8.290 nan 0.000 0.460 266 V N 1.718 121.728 119.914 0.159 0.000 2.409 266 V HA 0.682 4.761 4.120 -0.070 0.000 0.291 266 V C 0.658 176.789 176.094 0.063 0.000 1.020 266 V CA -0.637 61.724 62.300 0.102 0.000 0.848 266 V CB 1.646 33.522 31.823 0.089 0.000 0.990 266 V HN 0.919 nan 8.190 nan 0.000 0.430 267 G N 3.709 112.532 108.800 0.039 0.000 2.347 267 G HA2 0.562 4.480 3.960 -0.070 0.000 0.314 267 G HA3 0.562 4.480 3.960 -0.070 0.000 0.314 267 G C -0.821 174.111 174.900 0.053 0.000 1.126 267 G CA -0.335 44.792 45.100 0.045 0.000 0.929 267 G HN 0.532 nan 8.290 nan 0.000 0.441 268 V N 3.234 123.206 119.914 0.097 0.000 2.370 268 V HA 0.521 4.599 4.120 -0.070 0.000 0.283 268 V C -0.176 176.021 176.094 0.172 0.000 1.023 268 V CA -0.798 61.582 62.300 0.133 0.000 0.857 268 V CB 1.357 33.288 31.823 0.181 0.000 0.985 268 V HN 0.538 nan 8.190 nan 0.000 0.443 269 V N 5.989 125.957 119.914 0.089 0.000 2.531 269 V HA 0.573 4.651 4.120 -0.070 0.000 0.301 269 V C -0.293 175.827 176.094 0.043 0.000 1.034 269 V CA -0.733 61.582 62.300 0.024 0.000 0.865 269 V CB 1.746 33.553 31.823 -0.025 0.000 0.995 269 V HN 0.935 nan 8.190 nan 0.000 0.424 270 K N 6.354 126.789 120.400 0.058 0.000 2.172 270 K HA 0.688 4.966 4.320 -0.070 0.000 0.276 270 K C -1.235 175.362 176.600 -0.004 0.000 1.013 270 K CA -0.519 55.806 56.287 0.063 0.000 0.913 270 K CB 1.204 33.796 32.500 0.154 0.000 1.055 270 K HN 0.775 nan 8.250 nan 0.000 0.461 271 L N 3.450 124.672 121.223 -0.003 0.000 2.235 271 L HA 0.346 4.644 4.340 -0.070 0.000 0.260 271 L C 1.397 178.269 176.870 0.005 0.000 1.025 271 L CA -1.208 53.628 54.840 -0.007 0.000 0.836 271 L CB 1.281 43.340 42.059 -0.000 0.000 1.395 271 L HN 0.673 nan 8.230 nan 0.000 0.443 272 M N 0.174 119.785 119.600 0.018 0.000 2.319 272 M HA 0.014 4.452 4.480 -0.070 0.000 0.265 272 M C 1.108 177.430 176.300 0.035 0.000 1.068 272 M CA 0.475 55.790 55.300 0.025 0.000 1.118 272 M CB -0.910 31.717 32.600 0.045 0.000 1.395 272 M HN 0.757 nan 8.290 nan 0.000 0.435 273 G N 1.257 110.085 108.800 0.047 0.000 2.298 273 G HA2 -0.036 3.882 3.960 -0.070 0.000 0.284 273 G HA3 -0.036 3.882 3.960 -0.070 0.000 0.284 273 G C 0.949 175.859 174.900 0.016 0.000 1.013 273 G CA 0.108 45.235 45.100 0.044 0.000 1.365 273 G HN 0.447 nan 8.290 nan 0.000 0.415 274 R N 1.630 122.139 120.500 0.015 0.000 2.062 274 R HA -0.027 4.271 4.340 -0.070 0.000 0.229 274 R C 0.906 177.197 176.300 -0.016 0.000 1.128 274 R CA 1.548 57.643 56.100 -0.009 0.000 0.960 274 R CB 0.229 30.519 30.300 -0.017 0.000 0.855 274 R HN 0.484 nan 8.270 nan 0.000 0.432 275 D N -0.867 119.532 120.400 -0.000 0.000 2.500 275 D HA 0.105 4.704 4.640 -0.070 0.000 0.217 275 D C -0.471 175.822 176.300 -0.012 0.000 1.159 275 D CA 0.285 54.295 54.000 0.017 0.000 0.828 275 D CB 1.226 42.064 40.800 0.063 0.000 1.039 275 D HN 0.218 nan 8.370 nan 0.000 0.512 276 S N -1.775 113.901 115.700 -0.040 0.000 2.625 276 S HA 0.608 5.037 4.470 -0.070 0.000 0.271 276 S C 0.354 174.852 174.600 -0.170 0.000 1.161 276 S CA -0.710 57.394 58.200 -0.160 0.000 0.820 276 S CB 1.879 64.991 63.200 -0.148 0.000 1.137 276 S HN -0.098 nan 8.310 nan 0.000 0.470 277 G N -0.402 108.191 108.800 -0.344 0.000 3.993 277 G HA2 0.413 4.331 3.960 -0.070 0.000 0.294 277 G HA3 0.413 4.331 3.960 -0.070 0.000 0.294 277 G C 0.059 174.906 174.900 -0.089 0.000 1.043 277 G CA -0.468 44.527 45.100 -0.175 0.000 0.839 277 G HN 0.467 nan 8.290 nan 0.000 0.516 278 F N 1.056 121.073 119.950 0.113 0.000 2.095 278 F HA 0.007 4.492 4.527 -0.070 0.000 0.298 278 F C 2.540 178.532 175.800 0.320 0.000 1.104 278 F CA 1.040 59.153 58.000 0.187 0.000 1.232 278 F CB -0.364 38.681 39.000 0.074 0.000 0.987 278 F HN 0.150 nan 8.300 nan 0.000 0.475 279 I N -0.133 120.747 120.570 0.516 0.000 2.142 279 I HA -0.335 3.793 4.170 -0.070 0.000 0.240 279 I C 2.696 178.901 176.117 0.145 0.000 1.078 279 I CA 1.294 62.764 61.300 0.282 0.000 1.343 279 I CB -0.945 37.165 38.000 0.183 0.000 1.046 279 I HN 0.121 nan 8.210 nan 0.000 0.405 280 A N 0.875 123.770 122.820 0.124 0.000 1.892 280 A HA -0.279 3.999 4.320 -0.070 0.000 0.218 280 A C 2.523 180.169 177.584 0.103 0.000 1.188 280 A CA 2.472 54.557 52.037 0.080 0.000 0.631 280 A CB -1.021 18.016 19.000 0.062 0.000 0.822 280 A HN 0.483 nan 8.150 nan 0.000 0.447 281 A N -1.172 121.750 122.820 0.170 0.000 1.855 281 A HA -0.177 4.101 4.320 -0.070 0.000 0.215 281 A C 2.159 179.820 177.584 0.130 0.000 1.191 281 A CA 1.566 53.718 52.037 0.193 0.000 0.613 281 A CB -0.633 18.550 19.000 0.306 0.000 0.829 281 A HN 0.638 nan 8.150 nan 0.000 0.442 282 Q N -0.625 119.279 119.800 0.172 0.000 2.061 282 Q HA -0.175 4.123 4.340 -0.070 0.000 0.204 282 Q C 2.457 178.473 176.000 0.027 0.000 0.984 282 Q CA 1.523 57.395 55.803 0.115 0.000 0.846 282 Q CB -0.408 28.424 28.738 0.158 0.000 0.902 282 Q HN 0.676 nan 8.270 nan 0.000 0.421 283 A N 1.243 124.068 122.820 0.008 0.000 1.902 283 A HA -0.125 4.153 4.320 -0.070 0.000 0.217 283 A C 2.354 179.922 177.584 -0.027 0.000 1.181 283 A CA 1.603 53.623 52.037 -0.028 0.000 0.623 283 A CB -0.767 18.212 19.000 -0.035 0.000 0.818 283 A HN 0.406 nan 8.150 nan 0.000 0.443 284 A N -0.550 122.261 122.820 -0.015 0.000 1.892 284 A HA -0.087 4.192 4.320 -0.070 0.000 0.218 284 A C 2.266 179.816 177.584 -0.056 0.000 1.188 284 A CA 2.155 54.168 52.037 -0.040 0.000 0.631 284 A CB -0.982 17.988 19.000 -0.050 0.000 0.822 284 A HN 0.429 nan 8.150 nan 0.000 0.447 285 V N -0.495 119.391 119.914 -0.047 0.000 2.346 285 V HA -0.134 3.944 4.120 -0.070 0.000 0.244 285 V C 3.059 179.123 176.094 -0.050 0.000 1.037 285 V CA 1.674 63.942 62.300 -0.054 0.000 1.029 285 V CB -1.286 30.513 31.823 -0.039 0.000 0.663 285 V HN 0.625 nan 8.190 nan 0.000 0.454 286 A N 0.905 123.701 122.820 -0.040 0.000 1.917 286 A HA -0.276 4.002 4.320 -0.070 0.000 0.219 286 A C 2.525 180.073 177.584 -0.061 0.000 1.182 286 A CA 2.701 54.710 52.037 -0.047 0.000 0.633 286 A CB -0.801 18.170 19.000 -0.048 0.000 0.819 286 A HN 0.703 nan 8.150 nan 0.000 0.448 287 S N -1.721 113.938 115.700 -0.068 0.000 2.461 287 S HA 0.310 4.738 4.470 -0.070 0.000 0.228 287 S C 1.380 175.914 174.600 -0.111 0.000 1.005 287 S CA 1.256 59.403 58.200 -0.087 0.000 0.942 287 S CB -0.367 62.785 63.200 -0.080 0.000 0.776 287 S HN 2.111 nan 8.310 nan 0.000 0.514 288 A N -0.028 122.735 122.820 -0.096 0.000 2.945 288 A HA -0.278 4.000 4.320 -0.070 0.000 0.263 288 A C 1.287 178.796 177.584 -0.126 0.000 1.293 288 A CA 1.619 53.594 52.037 -0.103 0.000 0.944 288 A CB -2.403 16.534 19.000 -0.106 0.000 1.093 288 A HN 0.692 nan 8.150 nan 0.000 0.786 289 Q N -1.513 118.212 119.800 -0.124 0.000 2.245 289 Q HA 0.496 4.795 4.340 -0.070 0.000 0.236 289 Q C 0.751 176.744 176.000 -0.012 0.000 0.842 289 Q CA 0.480 56.206 55.803 -0.129 0.000 0.945 289 Q CB 0.794 29.388 28.738 -0.240 0.000 1.122 289 Q HN 1.128 nan 8.270 nan 0.000 0.506 290 A N 1.080 123.881 122.820 -0.031 0.000 2.409 290 A HA 0.188 4.467 4.320 -0.070 0.000 0.262 290 A C 0.341 177.909 177.584 -0.027 0.000 1.113 290 A CA -0.339 51.684 52.037 -0.023 0.000 0.790 290 A CB 0.281 19.253 19.000 -0.048 0.000 1.046 290 A HN 0.221 nan 8.150 nan 0.000 0.496 291 N N 1.014 119.702 118.700 -0.019 0.000 2.432 291 N HA 0.162 4.860 4.740 -0.070 0.000 0.174 291 N C -0.214 175.259 175.510 -0.062 0.000 1.037 291 N CA 0.894 53.926 53.050 -0.029 0.000 0.892 291 N CB 0.334 38.806 38.487 -0.024 0.000 1.049 291 N HN 0.667 nan 8.380 nan 0.000 0.442 292 I N 0.291 120.816 120.570 -0.075 0.000 2.533 292 I HA 0.235 4.364 4.170 -0.070 0.000 0.290 292 I C -1.032 175.029 176.117 -0.094 0.000 1.056 292 I CA -0.712 60.534 61.300 -0.090 0.000 1.057 292 I CB 2.965 40.902 38.000 -0.105 0.000 1.240 292 I HN -0.117 nan 8.210 nan 0.000 0.423 293 C N 7.887 127.136 119.300 -0.084 0.000 2.344 293 C HA 0.607 5.025 4.460 -0.070 0.000 0.326 293 C C -0.934 174.056 174.990 0.001 0.000 1.201 293 C CA -0.440 58.551 59.018 -0.045 0.000 1.410 293 C CB 0.049 27.762 27.740 -0.046 0.000 2.070 293 C HN 0.537 nan 8.230 nan 0.000 0.445 294 L N 7.498 128.603 121.223 -0.197 0.000 2.262 294 L HA 0.635 4.933 4.340 -0.070 0.000 0.288 294 L C 0.335 177.028 176.870 -0.295 0.000 1.035 294 L CA 0.138 54.664 54.840 -0.523 0.000 0.820 294 L CB 1.160 42.470 42.059 -1.249 0.000 1.204 294 L HN 0.652 nan 8.230 nan 0.000 0.424 295 V N 2.446 122.305 119.914 -0.090 0.000 3.046 295 V HA 0.673 4.751 4.120 -0.070 0.000 0.316 295 V C -2.321 173.817 176.094 0.073 0.000 1.104 295 V CA -1.717 60.564 62.300 -0.031 0.000 1.006 295 V CB 1.943 33.669 31.823 -0.162 0.000 1.058 295 V HN 0.432 nan 8.190 nan 0.000 0.440 296 P HA 0.041 nan 4.420 nan 0.000 0.222 296 P C 1.116 178.362 177.300 -0.089 0.000 1.153 296 P CA 0.987 64.076 63.100 -0.018 0.000 0.798 296 P CB 0.260 31.933 31.700 -0.045 0.000 0.796 297 E N -0.753 119.336 120.200 -0.185 0.000 2.265 297 E HA -0.109 4.199 4.350 -0.070 0.000 0.196 297 E C 0.913 177.378 176.600 -0.225 0.000 0.996 297 E CA 0.780 57.034 56.400 -0.243 0.000 0.832 297 E CB -0.594 28.871 29.700 -0.391 0.000 0.756 297 E HN 0.274 nan 8.360 nan 0.000 0.491 298 N N 0.333 118.924 118.700 -0.181 0.000 2.765 298 N HA 0.146 4.845 4.740 -0.070 0.000 0.277 298 N C -2.777 172.789 175.510 0.095 0.000 1.750 298 N CA -1.729 51.262 53.050 -0.099 0.000 0.827 298 N CB 0.621 38.986 38.487 -0.205 0.000 1.200 298 N HN -0.159 nan 8.380 nan 0.000 0.494 299 P HA 0.116 nan 4.420 nan 0.000 0.265 299 P C -0.305 177.082 177.300 0.145 0.000 1.222 299 P CA 0.275 63.392 63.100 0.029 0.000 0.767 299 P CB 0.306 31.969 31.700 -0.062 0.000 0.801 300 I N -0.504 120.260 120.570 0.323 0.000 3.108 300 I HA 0.682 4.810 4.170 -0.070 0.000 0.312 300 I C -0.011 176.378 176.117 0.454 0.000 1.095 300 I CA -1.333 60.165 61.300 0.329 0.000 1.000 300 I CB 2.288 40.476 38.000 0.313 0.000 1.229 300 I HN 0.187 nan 8.210 nan 0.000 0.454 301 S N 0.609 116.453 115.700 0.240 0.000 2.632 301 S HA 0.184 4.612 4.470 -0.070 0.000 0.271 301 S C 0.893 175.449 174.600 -0.074 0.000 1.260 301 S CA -0.033 58.173 58.200 0.011 0.000 1.010 301 S CB 1.600 64.743 63.200 -0.094 0.000 0.965 301 S HN 0.938 nan 8.310 nan 0.000 0.534 302 E N 0.980 120.744 120.200 -0.727 0.000 2.097 302 E HA -0.333 3.975 4.350 -0.070 0.000 0.196 302 E C 1.608 178.058 176.600 -0.251 0.000 1.000 302 E CA 1.824 57.801 56.400 -0.705 0.000 0.804 302 E CB -0.328 28.819 29.700 -0.921 0.000 0.740 302 E HN 0.777 nan 8.360 nan 0.000 0.454 303 Q N 0.654 120.329 119.800 -0.208 0.000 2.124 303 Q HA -0.148 4.151 4.340 -0.070 0.000 0.202 303 Q C 1.998 177.948 176.000 -0.083 0.000 0.977 303 Q CA 1.920 57.648 55.803 -0.125 0.000 0.850 303 Q CB -0.060 28.627 28.738 -0.086 0.000 0.901 303 Q HN 0.460 nan 8.270 nan 0.000 0.429 304 E N -0.121 120.063 120.200 -0.027 0.000 2.047 304 E HA -0.133 4.175 4.350 -0.070 0.000 0.191 304 E C 2.082 178.686 176.600 0.006 0.000 0.987 304 E CA 1.359 57.768 56.400 0.015 0.000 0.799 304 E CB -0.114 29.629 29.700 0.072 0.000 0.752 304 E HN 0.140 nan 8.360 nan 0.000 0.449 305 V N 1.717 121.664 119.914 0.054 0.000 2.252 305 V HA -0.313 3.765 4.120 -0.070 0.000 0.249 305 V C 2.392 178.398 176.094 -0.147 0.000 1.056 305 V CA 1.689 64.002 62.300 0.022 0.000 1.022 305 V CB -0.456 31.475 31.823 0.179 0.000 0.641 305 V HN 0.315 nan 8.190 nan 0.000 0.445 306 M N -0.058 119.383 119.600 -0.265 0.000 2.149 306 M HA -0.149 4.289 4.480 -0.070 0.000 0.261 306 M C 2.458 178.480 176.300 -0.464 0.000 1.064 306 M CA 2.076 56.993 55.300 -0.638 0.000 1.102 306 M CB -1.760 30.288 32.600 -0.919 0.000 1.369 306 M HN 0.496 nan 8.290 nan 0.000 0.408 307 S N 0.294 115.865 115.700 -0.216 0.000 2.368 307 S HA -0.029 4.399 4.470 -0.070 0.000 0.224 307 S C 2.015 176.578 174.600 -0.062 0.000 1.029 307 S CA 0.758 58.906 58.200 -0.087 0.000 0.988 307 S CB -0.097 63.085 63.200 -0.029 0.000 0.838 307 S HN 0.462 nan 8.310 nan 0.000 0.462 308 L N 0.962 122.140 121.223 -0.074 0.000 2.042 308 L HA -0.103 4.195 4.340 -0.070 0.000 0.210 308 L C 2.512 179.308 176.870 -0.122 0.000 1.076 308 L CA 0.997 55.798 54.840 -0.065 0.000 0.749 308 L CB -0.593 41.432 42.059 -0.056 0.000 0.893 308 L HN 0.366 nan 8.230 nan 0.000 0.432 309 L N 0.129 121.225 121.223 -0.211 0.000 2.017 309 L HA -0.238 4.060 4.340 -0.070 0.000 0.208 309 L C 2.400 179.106 176.870 -0.273 0.000 1.073 309 L CA 1.843 56.472 54.840 -0.351 0.000 0.745 309 L CB -0.665 41.144 42.059 -0.416 0.000 0.894 309 L HN 0.242 nan 8.230 nan 0.000 0.432 310 E N -0.674 119.497 120.200 -0.048 0.000 2.070 310 E HA -0.292 4.016 4.350 -0.070 0.000 0.197 310 E C 2.326 179.021 176.600 0.157 0.000 1.004 310 E CA 1.627 58.148 56.400 0.200 0.000 0.805 310 E CB -0.056 29.801 29.700 0.263 0.000 0.744 310 E HN 0.461 nan 8.360 nan 0.000 0.451 311 R N -0.159 120.388 120.500 0.078 0.000 2.096 311 R HA -0.147 4.151 4.340 -0.070 0.000 0.235 311 R C 2.447 178.776 176.300 0.048 0.000 1.127 311 R CA 1.429 57.591 56.100 0.105 0.000 0.968 311 R CB -0.202 30.157 30.300 0.098 0.000 0.861 311 R HN -0.026 nan 8.270 nan 0.000 0.440 312 R N 0.755 121.207 120.500 -0.080 0.000 2.073 312 R HA -0.065 4.233 4.340 -0.070 0.000 0.234 312 R C 1.527 177.687 176.300 -0.234 0.000 1.134 312 R CA 1.652 57.596 56.100 -0.261 0.000 0.952 312 R CB -0.704 29.435 30.300 -0.268 0.000 0.850 312 R HN 0.247 nan 8.270 nan 0.000 0.433 313 F N -1.032 118.861 119.950 -0.095 0.000 2.771 313 F HA -0.113 4.372 4.527 -0.070 0.000 0.299 313 F C 1.882 177.763 175.800 0.136 0.000 1.177 313 F CA -0.362 57.673 58.000 0.059 0.000 1.450 313 F CB 0.068 39.107 39.000 0.065 0.000 1.114 313 F HN 0.196 nan 8.300 nan 0.000 0.587 314 C N -0.368 119.058 119.300 0.210 0.000 2.485 314 C HA -0.084 4.334 4.460 -0.070 0.000 0.277 314 C C 2.180 177.298 174.990 0.213 0.000 1.376 314 C CA 0.945 60.094 59.018 0.219 0.000 1.759 314 C CB -0.999 26.877 27.740 0.227 0.000 1.970 314 C HN 0.550 nan 8.230 nan 0.000 0.509 315 H N -2.871 116.312 119.070 0.189 0.000 3.233 315 H HA 0.309 4.824 4.556 -0.070 0.000 0.263 315 H C 0.194 175.598 175.328 0.127 0.000 1.168 315 H CA 0.302 56.429 56.048 0.132 0.000 1.159 315 H CB 0.143 29.962 29.762 0.094 0.000 1.593 315 H HN 0.277 nan 8.280 nan 0.000 0.580 316 S N 0.447 116.134 115.700 -0.021 0.000 2.556 316 S HA 0.427 4.856 4.470 -0.070 0.000 0.271 316 S C 0.152 174.781 174.600 0.049 0.000 1.135 316 S CA -0.768 57.454 58.200 0.037 0.000 0.858 316 S CB 2.001 65.218 63.200 0.028 0.000 1.114 316 S HN 0.395 nan 8.310 nan 0.000 0.468 317 R N 1.149 121.587 120.500 -0.104 0.000 2.359 317 R HA 0.330 4.628 4.340 -0.070 0.000 0.231 317 R C -0.392 175.810 176.300 -0.163 0.000 0.913 317 R CA 0.078 55.939 56.100 -0.399 0.000 1.075 317 R CB 0.458 30.456 30.300 -0.505 0.000 1.087 317 R HN 0.406 nan 8.270 nan 0.000 0.515 318 S N -0.374 115.386 115.700 0.100 0.000 2.549 318 S HA 0.414 4.842 4.470 -0.070 0.000 0.280 318 S C -1.356 173.349 174.600 0.175 0.000 1.109 318 S CA -0.776 57.504 58.200 0.134 0.000 0.905 318 S CB 2.702 65.866 63.200 -0.060 0.000 1.081 318 S HN 0.199 nan 8.310 nan 0.000 0.477 319 C N 2.870 122.233 119.300 0.105 0.000 2.642 319 C HA 0.696 5.114 4.460 -0.070 0.000 0.344 319 C C -1.133 173.847 174.990 -0.017 0.000 1.110 319 C CA -0.197 58.800 59.018 -0.037 0.000 1.298 319 C CB -0.037 27.529 27.740 -0.291 0.000 1.827 319 C HN 0.734 nan 8.230 nan 0.000 0.467 320 V N 7.381 127.301 119.914 0.009 0.000 2.398 320 V HA 0.518 4.597 4.120 -0.070 0.000 0.286 320 V C -0.042 176.043 176.094 -0.016 0.000 1.026 320 V CA -0.216 62.099 62.300 0.024 0.000 0.868 320 V CB 1.499 33.376 31.823 0.089 0.000 0.982 320 V HN 0.733 nan 8.190 nan 0.000 0.443 321 I N 5.894 126.451 120.570 -0.022 0.000 2.382 321 I HA 0.409 4.537 4.170 -0.070 0.000 0.286 321 I C -0.805 175.288 176.117 -0.041 0.000 1.002 321 I CA -0.550 60.718 61.300 -0.052 0.000 1.135 321 I CB 1.786 39.745 38.000 -0.068 0.000 1.288 321 I HN 0.411 nan 8.210 nan 0.000 0.448 322 I N 7.285 127.821 120.570 -0.057 0.000 2.395 322 I HA 0.286 4.414 4.170 -0.070 0.000 0.289 322 I C -0.102 175.952 176.117 -0.105 0.000 1.023 322 I CA -0.265 61.004 61.300 -0.052 0.000 1.350 322 I CB 1.524 39.502 38.000 -0.036 0.000 1.409 322 I HN 0.215 nan 8.210 nan 0.000 0.507 323 V N 6.823 126.683 119.914 -0.090 0.000 2.577 323 V HA 0.836 4.914 4.120 -0.070 0.000 0.303 323 V C -0.128 175.928 176.094 -0.064 0.000 1.042 323 V CA -0.553 61.653 62.300 -0.156 0.000 0.872 323 V CB 1.622 33.336 31.823 -0.181 0.000 0.998 323 V HN 0.871 nan 8.190 nan 0.000 0.423 324 A N 4.469 127.256 122.820 -0.054 0.000 2.371 324 A HA 0.436 4.714 4.320 -0.070 0.000 0.257 324 A C 1.097 178.691 177.584 0.017 0.000 1.089 324 A CA 0.298 52.334 52.037 -0.002 0.000 0.794 324 A CB 0.376 19.380 19.000 0.006 0.000 1.029 324 A HN 1.113 nan 8.150 nan 0.000 0.488 325 E N 2.011 122.216 120.200 0.009 0.000 2.265 325 E HA -0.115 4.193 4.350 -0.070 0.000 0.196 325 E C 1.153 177.745 176.600 -0.015 0.000 0.996 325 E CA 1.190 57.589 56.400 -0.001 0.000 0.832 325 E CB -0.206 29.490 29.700 -0.008 0.000 0.756 325 E HN 0.671 nan 8.360 nan 0.000 0.491 326 G N 0.701 109.497 108.800 -0.007 0.000 2.985 326 G HA2 0.006 3.924 3.960 -0.070 0.000 0.209 326 G HA3 0.006 3.924 3.960 -0.070 0.000 0.209 326 G C 0.073 174.946 174.900 -0.044 0.000 1.165 326 G CA -0.571 44.510 45.100 -0.032 0.000 0.776 326 G HN 0.254 nan 8.290 nan 0.000 0.541 327 F N 1.066 120.909 119.950 -0.179 0.000 2.444 327 F HA 0.435 4.920 4.527 -0.070 0.000 0.331 327 F C 1.363 176.927 175.800 -0.394 0.000 1.167 327 F CA 0.645 58.491 58.000 -0.258 0.000 1.262 327 F CB 1.041 39.882 39.000 -0.266 0.000 1.196 327 F HN 0.165 nan 8.300 nan 0.000 0.583 328 G N 3.687 111.532 108.800 -1.592 0.000 2.321 328 G HA2 -0.312 3.606 3.960 -0.070 0.000 0.287 328 G HA3 -0.312 3.606 3.960 -0.070 0.000 0.287 328 G C 0.751 175.245 174.900 -0.677 0.000 1.018 328 G CA 0.595 44.693 45.100 -1.669 0.000 0.855 328 G HN 0.629 nan 8.290 nan 0.000 0.507 329 Q N 0.240 119.808 119.800 -0.387 0.000 2.369 329 Q HA -0.018 4.280 4.340 -0.070 0.000 0.206 329 Q C 1.949 177.906 176.000 -0.072 0.000 0.963 329 Q CA 1.508 57.207 55.803 -0.172 0.000 0.894 329 Q CB -0.037 28.623 28.738 -0.130 0.000 0.965 329 Q HN 0.912 nan 8.270 nan 0.000 0.475 330 D N -2.153 118.218 120.400 -0.048 0.000 2.319 330 D HA -0.094 4.504 4.640 -0.070 0.000 0.230 330 D C 0.545 176.978 176.300 0.222 0.000 1.094 330 D CA -0.108 53.931 54.000 0.064 0.000 0.856 330 D CB -0.319 40.509 40.800 0.046 0.000 0.915 330 D HN 0.168 nan 8.370 nan 0.000 0.517 331 W N 1.798 123.022 121.300 -0.127 0.000 3.290 331 W HA 0.439 5.057 4.660 -0.069 0.000 0.287 331 W C 1.185 177.668 176.519 -0.060 0.000 1.288 331 W CA -0.155 57.134 57.345 -0.094 0.000 1.725 331 W CB 0.602 30.005 29.460 -0.096 0.000 1.103 331 W HN 0.093 nan 8.180 nan 0.000 0.670 332 G N -0.398 108.487 108.800 0.143 0.000 2.554 332 G HA2 0.413 4.331 3.960 -0.070 0.000 0.306 332 G HA3 0.413 4.331 3.960 -0.070 0.000 0.306 332 G C -0.611 174.312 174.900 0.039 0.000 1.320 332 G CA -1.052 44.093 45.100 0.075 0.000 0.800 332 G HN -0.076 nan 8.290 nan 0.000 0.481 339 D N 0.401 120.901 120.400 0.167 0.000 2.478 339 D HA 0.547 5.145 4.640 -0.070 0.000 0.263 339 D C 1.001 177.366 176.300 0.109 0.000 1.153 339 D CA -0.091 53.973 54.000 0.106 0.000 1.038 339 D CB 1.044 41.887 40.800 0.072 0.000 1.120 339 D HN 0.658 nan 8.370 nan 0.000 0.564 340 A N -0.201 122.665 122.820 0.077 0.000 2.076 340 A HA -0.105 4.174 4.320 -0.070 0.000 0.220 340 A C 1.971 179.602 177.584 0.078 0.000 1.160 340 A CA 1.511 53.590 52.037 0.069 0.000 0.653 340 A CB -0.678 18.355 19.000 0.055 0.000 0.801 340 A HN 0.448 nan 8.150 nan 0.000 0.455 341 S N -2.323 113.430 115.700 0.088 0.000 2.524 341 S HA 0.370 4.798 4.470 -0.070 0.000 0.216 341 S C 1.389 176.047 174.600 0.096 0.000 0.987 341 S CA 0.802 59.057 58.200 0.092 0.000 0.909 341 S CB 0.333 63.588 63.200 0.091 0.000 0.781 341 S HN 1.562 nan 8.310 nan 0.000 0.521 342 G N 2.001 110.875 108.800 0.124 0.000 2.163 342 G HA2 -0.191 3.727 3.960 -0.070 0.000 0.213 342 G HA3 -0.191 3.727 3.960 -0.070 0.000 0.213 342 G C -0.280 174.786 174.900 0.276 0.000 0.991 342 G CA -0.606 44.594 45.100 0.167 0.000 0.653 342 G HN 0.402 nan 8.290 nan 0.000 0.518 343 N N 1.128 119.933 118.700 0.176 0.000 2.518 343 N HA 0.240 4.938 4.740 -0.070 0.000 0.266 343 N C 0.267 175.788 175.510 0.018 0.000 1.196 343 N CA 0.139 53.246 53.050 0.095 0.000 0.947 343 N CB 0.735 39.245 38.487 0.039 0.000 1.098 343 N HN 0.106 nan 8.380 nan 0.000 0.450 344 K N 2.166 122.483 120.400 -0.138 0.000 2.383 344 K HA 0.065 4.343 4.320 -0.070 0.000 0.286 344 K C 0.117 176.557 176.600 -0.266 0.000 1.051 344 K CA 0.064 56.089 56.287 -0.437 0.000 0.974 344 K CB 0.517 32.800 32.500 -0.362 0.000 0.968 344 K HN 0.333 nan 8.250 nan 0.000 0.475 345 K N 3.371 123.607 120.400 -0.272 0.000 2.401 345 K HA 0.132 4.410 4.320 -0.070 0.000 0.278 345 K C 0.252 176.773 176.600 -0.131 0.000 1.018 345 K CA -0.150 56.053 56.287 -0.140 0.000 0.981 345 K CB 0.517 32.963 32.500 -0.090 0.000 0.933 345 K HN 0.356 nan 8.250 nan 0.000 0.477 346 L N 4.652 125.823 121.223 -0.086 0.000 2.418 346 L HA 0.349 4.648 4.340 -0.070 0.000 0.265 346 L C 0.682 177.519 176.870 -0.056 0.000 1.143 346 L CA -0.778 54.017 54.840 -0.075 0.000 0.809 346 L CB 0.472 42.494 42.059 -0.060 0.000 1.124 346 L HN 0.568 nan 8.230 nan 0.000 0.456 347 I N -1.613 118.925 120.570 -0.054 0.000 2.529 347 I HA 0.156 4.284 4.170 -0.070 0.000 0.284 347 I C 0.050 176.145 176.117 -0.036 0.000 1.082 347 I CA -0.428 60.851 61.300 -0.035 0.000 1.406 347 I CB 0.847 38.832 38.000 -0.025 0.000 1.405 347 I HN 0.509 nan 8.210 nan 0.000 0.548 348 D N 5.525 125.911 120.400 -0.023 0.000 2.357 348 D HA 0.001 4.599 4.640 -0.070 0.000 0.265 348 D C 0.684 176.954 176.300 -0.049 0.000 1.334 348 D CA 0.055 54.041 54.000 -0.023 0.000 0.984 348 D CB 0.611 41.408 40.800 -0.005 0.000 1.077 348 D HN 0.666 nan 8.370 nan 0.000 0.514 349 I N 3.858 124.391 120.570 -0.062 0.000 2.546 349 I HA 0.013 4.141 4.170 -0.070 0.000 0.255 349 I C 2.081 178.129 176.117 -0.115 0.000 1.163 349 I CA 1.017 62.260 61.300 -0.095 0.000 1.457 349 I CB -0.340 37.587 38.000 -0.121 0.000 1.092 349 I HN 0.467 nan 8.210 nan 0.000 0.434 350 G N -0.143 108.595 108.800 -0.104 0.000 2.459 350 G HA2 -0.208 3.710 3.960 -0.070 0.000 0.217 350 G HA3 -0.208 3.710 3.960 -0.070 0.000 0.217 350 G C 1.691 176.168 174.900 -0.704 0.000 1.183 350 G CA 1.185 46.134 45.100 -0.252 0.000 0.776 350 G HN 0.324 nan 8.290 nan 0.000 0.552 351 V N 0.904 120.531 119.914 -0.479 0.000 2.358 351 V HA -0.099 3.979 4.120 -0.070 0.000 0.246 351 V C 2.797 178.763 176.094 -0.213 0.000 1.047 351 V CA 1.477 63.538 62.300 -0.398 0.000 1.035 351 V CB -0.319 31.411 31.823 -0.155 0.000 0.658 351 V HN 0.380 nan 8.190 nan 0.000 0.452 352 I N -0.492 120.013 120.570 -0.108 0.000 2.179 352 I HA -0.240 3.888 4.170 -0.070 0.000 0.242 352 I C 2.377 178.528 176.117 0.057 0.000 1.088 352 I CA 1.444 62.748 61.300 0.006 0.000 1.357 352 I CB -0.370 37.673 38.000 0.072 0.000 1.051 352 I HN 0.308 nan 8.210 nan 0.000 0.409 353 L N 0.287 121.526 121.223 0.027 0.000 2.046 353 L HA -0.200 4.098 4.340 -0.070 0.000 0.208 353 L C 2.430 179.319 176.870 0.032 0.000 1.077 353 L CA 2.113 57.014 54.840 0.101 0.000 0.747 353 L CB -0.919 41.143 42.059 0.005 0.000 0.896 353 L HN 0.168 nan 8.230 nan 0.000 0.432 354 T N -0.572 113.921 114.554 -0.101 0.000 2.746 354 T HA -0.190 4.118 4.350 -0.070 0.000 0.267 354 T C 1.715 176.410 174.700 -0.008 0.000 1.039 354 T CA 1.815 63.863 62.100 -0.087 0.000 1.142 354 T CB -0.225 68.506 68.868 -0.228 0.000 0.866 354 T HN 0.477 nan 8.240 nan 0.000 0.444 355 E N 0.686 120.880 120.200 -0.011 0.000 2.047 355 E HA -0.108 4.200 4.350 -0.070 0.000 0.191 355 E C 2.446 179.086 176.600 0.067 0.000 0.987 355 E CA 0.779 57.195 56.400 0.027 0.000 0.799 355 E CB 0.024 29.735 29.700 0.019 0.000 0.752 355 E HN 0.254 nan 8.360 nan 0.000 0.449 356 K N 0.482 120.936 120.400 0.091 0.000 2.113 356 K HA -0.144 4.134 4.320 -0.070 0.000 0.208 356 K C 2.177 178.857 176.600 0.134 0.000 1.047 356 K CA 0.907 57.260 56.287 0.110 0.000 0.928 356 K CB -0.517 32.068 32.500 0.140 0.000 0.716 356 K HN 0.101 nan 8.250 nan 0.000 0.446 357 V N 1.480 121.468 119.914 0.122 0.000 2.453 357 V HA -0.183 3.895 4.120 -0.070 0.000 0.247 357 V C 2.298 178.504 176.094 0.187 0.000 1.048 357 V CA 1.465 63.853 62.300 0.146 0.000 1.049 357 V CB -0.339 31.535 31.823 0.085 0.000 0.672 357 V HN 0.298 nan 8.190 nan 0.000 0.457 358 K N 0.435 120.911 120.400 0.127 0.000 2.009 358 K HA -0.183 4.095 4.320 -0.070 0.000 0.210 358 K C 2.356 179.024 176.600 0.114 0.000 1.049 358 K CA 1.647 58.000 56.287 0.110 0.000 0.929 358 K CB -0.562 31.982 32.500 0.074 0.000 0.714 358 K HN 0.443 nan 8.250 nan 0.000 0.440 359 A N 1.189 124.076 122.820 0.111 0.000 1.884 359 A HA -0.254 4.024 4.320 -0.070 0.000 0.219 359 A C 2.074 179.736 177.584 0.130 0.000 1.197 359 A CA 1.843 53.940 52.037 0.101 0.000 0.637 359 A CB -0.972 18.084 19.000 0.093 0.000 0.827 359 A HN 0.442 nan 8.150 nan 0.000 0.450 360 F N 0.358 120.335 119.950 0.045 0.000 2.102 360 F HA -0.141 4.344 4.527 -0.070 0.000 0.298 360 F C 1.885 177.747 175.800 0.103 0.000 1.105 360 F CA 1.953 59.990 58.000 0.062 0.000 1.239 360 F CB -0.153 38.880 39.000 0.056 0.000 0.991 360 F HN 0.149 nan 8.300 nan 0.000 0.474 361 L N 0.011 121.283 121.223 0.082 0.000 2.217 361 L HA -0.130 4.168 4.340 -0.070 0.000 0.211 361 L C 2.421 179.288 176.870 -0.005 0.000 1.107 361 L CA 1.128 55.985 54.840 0.028 0.000 0.783 361 L CB -0.646 41.500 42.059 0.145 0.000 0.919 361 L HN 0.115 nan 8.230 nan 0.000 0.442 362 K N 0.845 121.247 120.400 0.004 0.000 2.025 362 K HA -0.102 4.177 4.320 -0.070 0.000 0.207 362 K C 2.014 178.584 176.600 -0.051 0.000 1.049 362 K CA 1.240 57.523 56.287 -0.007 0.000 0.933 362 K CB -0.109 32.400 32.500 0.014 0.000 0.714 362 K HN 0.229 nan 8.250 nan 0.000 0.438 363 A N 0.739 123.513 122.820 -0.077 0.000 2.248 363 A HA -0.049 4.229 4.320 -0.070 0.000 0.210 363 A C 0.713 178.195 177.584 -0.170 0.000 1.174 363 A CA 0.916 52.892 52.037 -0.101 0.000 0.750 363 A CB -0.177 18.777 19.000 -0.077 0.000 0.780 363 A HN 0.359 nan 8.150 nan 0.000 0.478 364 N N -0.800 117.774 118.700 -0.211 0.000 2.451 364 N HA 0.106 4.804 4.740 -0.070 0.000 0.271 364 N C 0.340 175.732 175.510 -0.197 0.000 1.410 364 N CA -0.116 52.780 53.050 -0.257 0.000 0.884 364 N CB 0.523 38.767 38.487 -0.405 0.000 1.332 364 N HN 0.397 nan 8.380 nan 0.000 0.498 365 K N 0.445 120.774 120.400 -0.119 0.000 2.173 365 K HA -0.165 4.113 4.320 -0.070 0.000 0.207 365 K C 1.998 178.519 176.600 -0.130 0.000 1.046 365 K CA 1.183 57.420 56.287 -0.083 0.000 0.929 365 K CB 0.096 32.564 32.500 -0.053 0.000 0.720 365 K HN 0.082 nan 8.250 nan 0.000 0.453 366 S N 1.177 116.777 115.700 -0.167 0.000 2.378 366 S HA -0.254 4.175 4.470 -0.070 0.000 0.221 366 S C 2.054 176.492 174.600 -0.270 0.000 1.037 366 S CA 1.722 59.813 58.200 -0.182 0.000 1.069 366 S CB -0.192 62.903 63.200 -0.174 0.000 1.006 366 S HN 0.319 nan 8.310 nan 0.000 0.423 367 R N -0.747 119.483 120.500 -0.449 0.000 2.096 367 R HA -0.049 4.249 4.340 -0.070 0.000 0.235 367 R C -0.203 175.597 176.300 -0.834 0.000 1.127 367 R CA 1.249 56.931 56.100 -0.697 0.000 0.968 367 R CB -0.149 29.531 30.300 -1.034 0.000 0.861 367 R HN 0.548 nan 8.270 nan 0.000 0.440 368 Y N -0.273 119.811 120.300 -0.361 0.000 2.712 368 Y HA 0.350 4.858 4.550 -0.069 0.000 0.328 368 Y C -1.950 173.808 175.900 -0.237 0.000 0.995 368 Y CA -3.543 54.241 58.100 -0.525 0.000 1.283 368 Y CB 1.198 39.328 38.460 -0.551 0.000 1.092 368 Y HN 0.031 nan 8.280 nan 0.000 0.519 369 P HA -0.162 nan 4.420 nan 0.000 0.205 369 P C 0.357 177.684 177.300 0.045 0.000 1.181 369 P CA 1.482 64.585 63.100 0.005 0.000 0.933 369 P CB 0.417 32.139 31.700 0.038 0.000 0.775 370 D N -1.294 119.165 120.400 0.098 0.000 2.387 370 D HA 0.420 5.019 4.640 -0.070 0.000 0.251 370 D C -0.157 176.223 176.300 0.132 0.000 1.141 370 D CA 0.195 54.250 54.000 0.091 0.000 0.987 370 D CB 0.878 41.721 40.800 0.071 0.000 1.116 370 D HN 0.127 nan 8.370 nan 0.000 0.491 371 S N -0.817 114.939 115.700 0.094 0.000 2.756 371 S HA 0.331 4.759 4.470 -0.070 0.000 0.295 371 S C -1.462 173.186 174.600 0.081 0.000 0.945 371 S CA -0.958 57.303 58.200 0.101 0.000 0.838 371 S CB 0.511 63.772 63.200 0.102 0.000 1.042 371 S HN 0.289 nan 8.310 nan 0.000 0.467 372 T N 1.692 116.297 114.554 0.086 0.000 2.912 372 T HA 0.695 5.004 4.350 -0.070 0.000 0.299 372 T C -0.994 173.761 174.700 0.092 0.000 1.052 372 T CA -0.813 61.331 62.100 0.073 0.000 0.996 372 T CB 1.724 70.619 68.868 0.045 0.000 1.070 372 T HN 1.052 nan 8.240 nan 0.000 0.465 373 V N 3.499 123.465 119.914 0.086 0.000 2.444 373 V HA 0.517 4.595 4.120 -0.070 0.000 0.294 373 V C -0.502 175.646 176.094 0.090 0.000 1.022 373 V CA -0.905 61.450 62.300 0.092 0.000 0.850 373 V CB 1.513 33.392 31.823 0.094 0.000 0.992 373 V HN 0.692 nan 8.190 nan 0.000 0.426 374 K N 4.334 124.789 120.400 0.091 0.000 2.292 374 K HA 0.466 4.744 4.320 -0.070 0.000 0.257 374 K C -1.239 175.451 176.600 0.150 0.000 0.940 374 K CA -0.548 55.797 56.287 0.097 0.000 0.811 374 K CB 2.802 35.334 32.500 0.052 0.000 1.120 374 K HN 0.766 nan 8.250 nan 0.000 0.428 375 Y N 3.207 123.513 120.300 0.011 0.000 2.352 375 Y HA 0.514 5.022 4.550 -0.070 0.000 0.339 375 Y C -0.763 175.136 175.900 -0.001 0.000 0.992 375 Y CA -0.951 57.152 58.100 0.005 0.000 1.100 375 Y CB 1.031 39.496 38.460 0.008 0.000 1.192 375 Y HN 0.478 nan 8.280 nan 0.000 0.458 376 I N 5.956 126.214 120.570 -0.520 0.000 2.389 376 I HA 0.198 4.327 4.170 -0.070 0.000 0.288 376 I C -1.176 174.488 176.117 -0.755 0.000 0.999 376 I CA -0.675 60.308 61.300 -0.529 0.000 1.129 376 I CB 1.641 39.509 38.000 -0.221 0.000 1.288 376 I HN 0.610 nan 8.210 nan 0.000 0.444 377 D N 9.130 129.115 120.400 -0.691 0.000 2.479 377 D HA 0.266 4.864 4.640 -0.070 0.000 0.247 377 D C -1.726 174.422 176.300 -0.252 0.000 1.119 377 D CA -1.931 51.802 54.000 -0.444 0.000 0.922 377 D CB 1.136 41.719 40.800 -0.361 0.000 1.014 377 D HN 0.255 nan 8.370 nan 0.000 0.510 378 P HA 0.100 nan 4.420 nan 0.000 0.255 378 P C 0.825 178.056 177.300 -0.115 0.000 1.427 378 P CA -0.119 62.907 63.100 -0.122 0.000 0.863 378 P CB 0.509 32.155 31.700 -0.091 0.000 1.444 379 S N 0.354 115.935 115.700 -0.198 0.000 2.365 379 S HA -0.195 4.233 4.470 -0.070 0.000 0.221 379 S C 1.540 176.060 174.600 -0.133 0.000 1.037 379 S CA 1.466 59.528 58.200 -0.228 0.000 1.060 379 S CB -1.035 61.925 63.200 -0.400 0.000 0.974 379 S HN 0.218 nan 8.310 nan 0.000 0.427 380 Y N 1.481 121.782 120.300 0.002 0.000 2.274 380 Y HA 0.048 4.561 4.550 -0.062 0.000 0.290 380 Y C 2.369 178.275 175.900 0.010 0.000 1.145 380 Y CA 0.346 58.452 58.100 0.010 0.000 1.203 380 Y CB -0.835 37.632 38.460 0.010 0.000 0.984 380 Y HN 0.236 nan 8.280 nan 0.000 0.533 381 M N -1.077 118.598 119.600 0.124 0.000 2.296 381 M HA -0.158 4.280 4.480 -0.070 0.000 0.265 381 M C 1.893 178.223 176.300 0.050 0.000 1.064 381 M CA 1.492 56.836 55.300 0.073 0.000 1.109 381 M CB -0.431 32.189 32.600 0.034 0.000 1.396 381 M HN 0.263 nan 8.290 nan 0.000 0.430 382 I N -0.019 120.573 120.570 0.036 0.000 2.233 382 I HA -0.237 3.891 4.170 -0.070 0.000 0.243 382 I C 2.422 178.572 176.117 0.056 0.000 1.093 382 I CA 1.272 62.587 61.300 0.025 0.000 1.380 382 I CB -0.289 37.711 38.000 0.000 0.000 1.067 382 I HN 0.272 nan 8.210 nan 0.000 0.413 383 R N 0.952 121.504 120.500 0.087 0.000 2.153 383 R HA 0.092 4.390 4.340 -0.070 0.000 0.218 383 R C 1.552 177.920 176.300 0.113 0.000 1.072 383 R CA 1.056 57.220 56.100 0.107 0.000 0.990 383 R CB -0.182 30.202 30.300 0.139 0.000 0.889 383 R HN 0.242 nan 8.270 nan 0.000 0.452 384 A N 0.942 123.830 122.820 0.114 0.000 2.577 384 A HA 0.171 4.450 4.320 -0.070 0.000 0.280 384 A C 0.402 178.036 177.584 0.083 0.000 1.331 384 A CA -0.590 51.506 52.037 0.098 0.000 0.935 384 A CB -0.313 18.742 19.000 0.093 0.000 1.082 384 A HN 0.468 nan 8.150 nan 0.000 0.525 385 C N -1.895 117.450 119.300 0.075 0.000 2.562 385 C HA 0.886 5.304 4.460 -0.070 0.000 0.332 385 C C -3.017 172.006 174.990 0.054 0.000 1.201 385 C CA -2.475 56.576 59.018 0.056 0.000 1.803 385 C CB 1.650 29.413 27.740 0.039 0.000 2.328 385 C HN 0.264 nan 8.230 nan 0.000 0.500 386 P HA 0.406 nan 4.420 nan 0.000 0.274 386 P C -2.654 174.658 177.300 0.020 0.000 1.237 386 P CA -0.979 62.130 63.100 0.015 0.000 0.793 386 P CB -0.299 31.377 31.700 -0.041 0.000 0.977 387 P HA 0.060 nan 4.420 nan 0.000 0.271 387 P C 0.046 177.359 177.300 0.022 0.000 1.216 387 P CA -0.143 62.987 63.100 0.050 0.000 0.776 387 P CB 0.131 31.871 31.700 0.067 0.000 0.881 388 S N 1.795 117.513 115.700 0.030 0.000 2.563 388 S HA 0.117 4.545 4.470 -0.070 0.000 0.269 388 S C 1.557 176.173 174.600 0.027 0.000 1.364 388 S CA 0.146 58.357 58.200 0.018 0.000 1.010 388 S CB 0.042 63.251 63.200 0.014 0.000 0.877 388 S HN 0.522 nan 8.310 nan 0.000 0.549 389 A N 2.294 125.125 122.820 0.018 0.000 1.908 389 A HA -0.165 4.113 4.320 -0.070 0.000 0.218 389 A C 2.237 179.849 177.584 0.047 0.000 1.181 389 A CA 1.740 53.792 52.037 0.025 0.000 0.627 389 A CB -1.180 17.831 19.000 0.019 0.000 0.818 389 A HN 0.927 nan 8.150 nan 0.000 0.445 390 N N -0.142 118.588 118.700 0.050 0.000 2.166 390 N HA -0.145 4.553 4.740 -0.070 0.000 0.186 390 N C 1.060 176.647 175.510 0.128 0.000 1.019 390 N CA 1.536 54.629 53.050 0.072 0.000 0.856 390 N CB -0.311 38.201 38.487 0.041 0.000 0.993 390 N HN 0.409 nan 8.380 nan 0.000 0.426 391 D N 1.058 121.535 120.400 0.127 0.000 2.144 391 D HA -0.029 4.570 4.640 -0.070 0.000 0.200 391 D C 1.872 178.300 176.300 0.214 0.000 0.978 391 D CA 0.634 54.764 54.000 0.217 0.000 0.833 391 D CB -0.135 40.781 40.800 0.193 0.000 0.961 391 D HN 0.192 nan 8.370 nan 0.000 0.470 392 A N 0.731 123.620 122.820 0.116 0.000 1.877 392 A HA -0.164 4.114 4.320 -0.070 0.000 0.216 392 A C 2.170 179.785 177.584 0.052 0.000 1.186 392 A CA 1.195 53.266 52.037 0.056 0.000 0.620 392 A CB -0.851 18.166 19.000 0.029 0.000 0.822 392 A HN 0.288 nan 8.150 nan 0.000 0.443 393 L N -1.349 119.926 121.223 0.086 0.000 2.042 393 L HA -0.146 4.152 4.340 -0.070 0.000 0.210 393 L C 2.200 179.157 176.870 0.145 0.000 1.076 393 L CA 2.338 57.230 54.840 0.088 0.000 0.749 393 L CB -0.745 41.378 42.059 0.107 0.000 0.893 393 L HN 0.465 nan 8.230 nan 0.000 0.432 394 F N -0.864 119.127 119.950 0.067 0.000 2.084 394 F HA -0.271 4.214 4.527 -0.070 0.000 0.296 394 F C 2.550 178.403 175.800 0.089 0.000 1.111 394 F CA 1.828 59.907 58.000 0.131 0.000 1.224 394 F CB -0.448 38.653 39.000 0.169 0.000 0.991 394 F HN 0.174 nan 8.300 nan 0.000 0.471 395 C N 0.767 120.049 119.300 -0.029 0.000 2.393 395 C HA -0.257 4.161 4.460 -0.070 0.000 0.276 395 C C 3.145 177.968 174.990 -0.279 0.000 1.215 395 C CA 1.387 60.251 59.018 -0.257 0.000 1.743 395 C CB -1.817 25.761 27.740 -0.269 0.000 2.044 395 C HN 0.670 nan 8.230 nan 0.000 0.464 396 A N -0.097 122.606 122.820 -0.194 0.000 1.908 396 A HA -0.199 4.079 4.320 -0.070 0.000 0.218 396 A C 2.171 179.617 177.584 -0.230 0.000 1.181 396 A CA 2.627 54.541 52.037 -0.205 0.000 0.627 396 A CB -1.101 17.808 19.000 -0.152 0.000 0.818 396 A HN 0.616 nan 8.150 nan 0.000 0.445 397 T N 0.420 114.844 114.554 -0.216 0.000 2.708 397 T HA -0.083 4.225 4.350 -0.070 0.000 0.266 397 T C 1.852 176.298 174.700 -0.423 0.000 1.037 397 T CA 1.417 63.336 62.100 -0.303 0.000 1.146 397 T CB -0.411 68.303 68.868 -0.257 0.000 0.865 397 T HN 0.352 nan 8.240 nan 0.000 0.435 398 L N 0.767 121.752 121.223 -0.396 0.000 1.989 398 L HA -0.172 4.126 4.340 -0.070 0.000 0.211 398 L C 3.064 179.771 176.870 -0.271 0.000 1.071 398 L CA 1.500 56.167 54.840 -0.289 0.000 0.749 398 L CB -0.694 41.209 42.059 -0.259 0.000 0.890 398 L HN 0.267 nan 8.230 nan 0.000 0.431 399 A N -0.935 121.690 122.820 -0.324 0.000 1.902 399 A HA -0.212 4.066 4.320 -0.070 0.000 0.217 399 A C 2.342 179.669 177.584 -0.429 0.000 1.181 399 A CA 2.370 54.170 52.037 -0.395 0.000 0.623 399 A CB -0.900 17.866 19.000 -0.389 0.000 0.818 399 A HN 0.400 nan 8.150 nan 0.000 0.443 400 T N 0.310 114.648 114.554 -0.360 0.000 2.674 400 T HA -0.081 4.227 4.350 -0.070 0.000 0.265 400 T C 1.806 176.271 174.700 -0.392 0.000 1.039 400 T CA 1.555 63.432 62.100 -0.372 0.000 1.150 400 T CB -0.372 68.326 68.868 -0.282 0.000 0.864 400 T HN 0.366 nan 8.240 nan 0.000 0.427 401 L N 0.685 121.749 121.223 -0.264 0.000 2.141 401 L HA -0.044 4.254 4.340 -0.070 0.000 0.209 401 L C 2.957 179.731 176.870 -0.161 0.000 1.094 401 L CA 0.987 55.762 54.840 -0.108 0.000 0.763 401 L CB -0.586 41.398 42.059 -0.125 0.000 0.908 401 L HN 0.229 nan 8.230 nan 0.000 0.437 402 A N -0.358 122.280 122.820 -0.304 0.000 1.933 402 A HA -0.149 4.129 4.320 -0.070 0.000 0.218 402 A C 2.317 179.554 177.584 -0.578 0.000 1.175 402 A CA 1.818 53.496 52.037 -0.598 0.000 0.628 402 A CB -0.727 17.948 19.000 -0.541 0.000 0.814 402 A HN 0.205 nan 8.150 nan 0.000 0.444 403 V N -0.719 118.929 119.914 -0.443 0.000 2.379 403 V HA -0.252 3.826 4.120 -0.070 0.000 0.245 403 V C 2.246 178.210 176.094 -0.217 0.000 1.044 403 V CA 2.185 64.336 62.300 -0.249 0.000 1.036 403 V CB -1.139 30.484 31.823 -0.333 0.000 0.664 403 V HN 0.734 nan 8.190 nan 0.000 0.453 404 H N -0.185 118.813 119.070 -0.121 0.000 2.290 404 H HA -0.148 4.366 4.556 -0.069 0.000 0.298 404 H C 2.530 177.833 175.328 -0.042 0.000 1.087 404 H CA 1.652 57.688 56.048 -0.020 0.000 1.291 404 H CB 0.173 29.967 29.762 0.054 0.000 1.369 404 H HN 0.340 nan 8.280 nan 0.000 0.492 405 E N 0.450 120.701 120.200 0.084 0.000 2.072 405 E HA -0.116 4.193 4.350 -0.070 0.000 0.191 405 E C 2.489 179.159 176.600 0.117 0.000 0.985 405 E CA 0.857 57.331 56.400 0.124 0.000 0.801 405 E CB -0.324 29.526 29.700 0.249 0.000 0.750 405 E HN 0.485 nan 8.360 nan 0.000 0.452 406 A N 1.347 124.150 122.820 -0.027 0.000 1.933 406 A HA -0.159 4.119 4.320 -0.070 0.000 0.218 406 A C 2.194 179.871 177.584 0.154 0.000 1.175 406 A CA 1.344 53.416 52.037 0.058 0.000 0.628 406 A CB -0.355 18.538 19.000 -0.178 0.000 0.814 406 A HN 0.114 nan 8.150 nan 0.000 0.444 407 M N -0.182 119.431 119.600 0.021 0.000 2.108 407 M HA -0.138 4.300 4.480 -0.070 0.000 0.261 407 M C 2.063 178.486 176.300 0.204 0.000 1.066 407 M CA 1.554 56.894 55.300 0.067 0.000 1.107 407 M CB -1.452 30.899 32.600 -0.414 0.000 1.356 407 M HN 0.446 nan 8.290 nan 0.000 0.406 408 A N -0.385 122.515 122.820 0.133 0.000 2.281 408 A HA 0.416 4.694 4.320 -0.070 0.000 0.231 408 A C 1.474 179.103 177.584 0.076 0.000 1.317 408 A CA 0.669 52.780 52.037 0.124 0.000 0.959 408 A CB -1.418 17.648 19.000 0.111 0.000 0.900 408 A HN 0.733 nan 8.150 nan 0.000 0.497 409 G N -1.695 107.135 108.800 0.049 0.000 2.179 409 G HA2 0.017 3.935 3.960 -0.070 0.000 0.257 409 G HA3 0.017 3.935 3.960 -0.070 0.000 0.257 409 G C 0.448 175.324 174.900 -0.040 0.000 1.010 409 G CA 0.459 45.465 45.100 -0.158 0.000 0.736 409 G HN 1.699 nan 8.290 nan 0.000 0.513 410 A N -0.660 122.227 122.820 0.110 0.000 2.388 410 A HA 0.826 5.104 4.320 -0.070 0.000 0.257 410 A C 0.561 178.251 177.584 0.176 0.000 1.095 410 A CA 1.126 53.254 52.037 0.150 0.000 0.791 410 A CB 1.076 20.242 19.000 0.278 0.000 1.029 410 A HN 1.573 nan 8.150 nan 0.000 0.489 411 T N -0.209 114.368 114.554 0.039 0.000 2.840 411 T HA 0.531 4.839 4.350 -0.070 0.000 0.317 411 T C 0.531 175.181 174.700 -0.083 0.000 1.401 411 T CA 0.820 62.917 62.100 -0.005 0.000 1.028 411 T CB 0.805 69.672 68.868 -0.003 0.000 1.317 411 T HN 2.508 nan 8.240 nan 0.000 0.495 412 G N 0.978 109.719 108.800 -0.099 0.000 2.148 412 G HA2 -0.221 3.698 3.960 -0.070 0.000 0.254 412 G HA3 -0.221 3.698 3.960 -0.070 0.000 0.254 412 G C 0.621 175.426 174.900 -0.159 0.000 0.981 412 G CA 0.625 45.663 45.100 -0.104 0.000 0.670 412 G HN 1.789 nan 8.290 nan 0.000 0.528 413 C N -1.014 118.119 119.300 -0.278 0.000 3.044 413 C HA 0.948 5.367 4.460 -0.070 0.000 0.315 413 C C 0.370 175.048 174.990 -0.520 0.000 1.320 413 C CA -1.244 57.566 59.018 -0.348 0.000 1.582 413 C CB 1.376 28.911 27.740 -0.341 0.000 2.039 413 C HN 1.139 nan 8.230 nan 0.000 0.466 414 I N -0.504 119.849 120.570 -0.361 0.000 2.910 414 I HA 0.735 4.864 4.170 -0.070 0.000 0.310 414 I C -0.578 175.447 176.117 -0.153 0.000 1.043 414 I CA -0.937 60.205 61.300 -0.264 0.000 1.053 414 I CB 1.452 39.412 38.000 -0.065 0.000 1.242 414 I HN 0.874 nan 8.210 nan 0.000 0.452 415 I N 2.795 123.431 120.570 0.110 0.000 2.428 415 I HA 0.814 4.943 4.170 -0.070 0.000 0.296 415 I C -0.131 176.098 176.117 0.188 0.000 0.985 415 I CA -0.093 61.351 61.300 0.241 0.000 1.260 415 I CB 1.222 39.464 38.000 0.403 0.000 1.389 415 I HN 0.976 nan 8.210 nan 0.000 0.484 416 A N 7.723 130.651 122.820 0.179 0.000 2.567 416 A HA 0.727 5.005 4.320 -0.070 0.000 0.289 416 A C -1.390 176.241 177.584 0.078 0.000 1.177 416 A CA -0.773 51.344 52.037 0.133 0.000 0.694 416 A CB 1.874 20.929 19.000 0.091 0.000 1.292 416 A HN 0.661 nan 8.150 nan 0.000 0.425 417 M N 0.951 120.552 119.600 0.001 0.000 2.204 417 M HA 0.485 4.923 4.480 -0.070 0.000 0.293 417 M C -1.259 174.927 176.300 -0.192 0.000 0.994 417 M CA -0.175 55.030 55.300 -0.158 0.000 0.925 417 M CB 1.580 34.064 32.600 -0.193 0.000 1.577 417 M HN 0.811 nan 8.290 nan 0.000 0.439 418 R N 1.937 122.309 120.500 -0.213 0.000 2.686 418 R HA 0.422 4.720 4.340 -0.070 0.000 0.283 418 R C -0.767 175.468 176.300 -0.108 0.000 0.978 418 R CA -0.647 55.203 56.100 -0.416 0.000 0.897 418 R CB 1.414 31.445 30.300 -0.447 0.000 1.192 418 R HN 0.895 nan 8.270 nan 0.000 0.457 419 H N 1.623 120.803 119.070 0.183 0.000 2.626 419 H HA -0.225 4.289 4.556 -0.069 0.000 0.317 419 H C -0.218 175.144 175.328 0.056 0.000 1.140 419 H CA 0.690 56.819 56.048 0.135 0.000 1.134 419 H CB -1.192 28.620 29.762 0.083 0.000 1.486 419 H HN 0.818 nan 8.280 nan 0.000 0.417 420 N N -1.331 117.431 118.700 0.103 0.000 2.741 420 N HA -0.210 4.488 4.740 -0.070 0.000 0.251 420 N C -0.996 174.539 175.510 0.041 0.000 1.112 420 N CA 1.505 54.584 53.050 0.050 0.000 0.750 420 N CB -0.565 37.967 38.487 0.074 0.000 1.119 420 N HN 0.700 nan 8.380 nan 0.000 0.561 421 N N -1.170 117.534 118.700 0.007 0.000 2.240 421 N HA 0.434 5.132 4.740 -0.070 0.000 0.302 421 N C -1.313 174.158 175.510 -0.065 0.000 1.106 421 N CA -0.588 52.493 53.050 0.051 0.000 0.778 421 N CB 1.028 39.586 38.487 0.118 0.000 1.431 421 N HN 0.052 nan 8.380 nan 0.000 0.479 422 Y N 1.629 121.995 120.300 0.111 0.000 2.313 422 Y HA 0.461 4.969 4.550 -0.070 0.000 0.332 422 Y C 0.445 176.399 175.900 0.091 0.000 1.071 422 Y CA -0.576 57.585 58.100 0.102 0.000 1.169 422 Y CB 0.502 39.015 38.460 0.089 0.000 1.192 422 Y HN 0.305 nan 8.280 nan 0.000 0.487 423 I N 0.827 121.520 120.570 0.205 0.000 2.934 423 I HA 0.607 4.735 4.170 -0.070 0.000 0.306 423 I C -1.528 174.668 176.117 0.131 0.000 1.110 423 I CA -1.271 60.116 61.300 0.145 0.000 1.019 423 I CB 2.327 40.401 38.000 0.123 0.000 1.227 423 I HN 0.360 nan 8.210 nan 0.000 0.434 424 L N 4.000 125.271 121.223 0.081 0.000 2.309 424 L HA 0.691 4.989 4.340 -0.070 0.000 0.282 424 L C -0.847 176.001 176.870 -0.038 0.000 1.036 424 L CA -0.980 53.880 54.840 0.033 0.000 0.806 424 L CB 1.843 43.923 42.059 0.036 0.000 1.220 424 L HN 0.418 nan 8.230 nan 0.000 0.429 425 V N 3.515 123.369 119.914 -0.101 0.000 2.612 425 V HA 0.296 4.374 4.120 -0.070 0.000 0.301 425 V C -2.397 173.577 176.094 -0.199 0.000 1.059 425 V CA -1.731 60.459 62.300 -0.184 0.000 0.886 425 V CB 2.126 33.819 31.823 -0.217 0.000 1.007 425 V HN 0.590 nan 8.190 nan 0.000 0.426 426 P HA 0.239 nan 4.420 nan 0.000 0.265 426 P C 1.102 178.310 177.300 -0.154 0.000 1.193 426 P CA 0.250 63.250 63.100 -0.166 0.000 0.765 426 P CB 0.728 32.340 31.700 -0.146 0.000 0.823 427 I N 2.599 123.096 120.570 -0.121 0.000 2.264 427 I HA -0.315 3.813 4.170 -0.070 0.000 0.248 427 I C 2.115 178.194 176.117 -0.063 0.000 1.111 427 I CA 1.664 62.915 61.300 -0.082 0.000 1.382 427 I CB -0.406 37.559 38.000 -0.058 0.000 1.060 427 I HN 0.441 nan 8.210 nan 0.000 0.418 428 K N 0.283 120.643 120.400 -0.067 0.000 2.074 428 K HA -0.174 4.104 4.320 -0.070 0.000 0.209 428 K C 2.104 178.671 176.600 -0.055 0.000 1.048 428 K CA 1.529 57.786 56.287 -0.050 0.000 0.926 428 K CB -0.403 32.068 32.500 -0.050 0.000 0.713 428 K HN 0.218 nan 8.250 nan 0.000 0.444 429 V N 1.394 121.244 119.914 -0.107 0.000 2.270 429 V HA -0.246 3.832 4.120 -0.070 0.000 0.245 429 V C 2.464 178.518 176.094 -0.067 0.000 1.043 429 V CA 2.054 64.272 62.300 -0.136 0.000 1.014 429 V CB -0.773 30.834 31.823 -0.360 0.000 0.645 429 V HN 0.357 nan 8.190 nan 0.000 0.447 430 A N 0.803 123.565 122.820 -0.097 0.000 1.902 430 A HA -0.222 4.057 4.320 -0.070 0.000 0.217 430 A C 2.336 179.955 177.584 0.058 0.000 1.181 430 A CA 2.445 54.486 52.037 0.007 0.000 0.623 430 A CB -1.006 17.981 19.000 -0.022 0.000 0.818 430 A HN 0.647 nan 8.150 nan 0.000 0.443 431 T N -3.548 111.023 114.554 0.029 0.000 3.160 431 T HA 0.126 4.434 4.350 -0.070 0.000 0.257 431 T C 1.437 176.172 174.700 0.059 0.000 1.147 431 T CA 1.157 63.285 62.100 0.047 0.000 1.064 431 T CB 0.083 68.971 68.868 0.034 0.000 0.949 431 T HN 0.206 nan 8.240 nan 0.000 0.526 432 S N 0.460 116.196 115.700 0.061 0.000 2.492 432 S HA 0.336 4.764 4.470 -0.070 0.000 0.218 432 S C 0.697 175.346 174.600 0.081 0.000 1.016 432 S CA -0.083 58.154 58.200 0.062 0.000 0.916 432 S CB 0.270 63.497 63.200 0.045 0.000 0.791 432 S HN 0.637 nan 8.310 nan 0.000 0.513 433 V N 0.944 120.927 119.914 0.115 0.000 3.040 433 V HA 0.788 4.867 4.120 -0.070 0.000 0.312 433 V C -0.874 175.291 176.094 0.118 0.000 1.115 433 V CA -1.522 60.846 62.300 0.113 0.000 0.998 433 V CB 1.910 33.811 31.823 0.130 0.000 1.042 433 V HN 0.363 nan 8.190 nan 0.000 0.433 434 R N 0.898 121.456 120.500 0.097 0.000 2.725 434 R HA 0.734 5.032 4.340 -0.070 0.000 0.277 434 R C -0.741 175.617 176.300 0.097 0.000 0.987 434 R CA -0.947 55.216 56.100 0.105 0.000 0.901 434 R CB 2.395 32.769 30.300 0.123 0.000 1.207 434 R HN 0.769 nan 8.270 nan 0.000 0.463 435 R N 1.394 121.965 120.500 0.118 0.000 2.441 435 R HA 0.484 4.782 4.340 -0.070 0.000 0.284 435 R C -1.042 175.423 176.300 0.276 0.000 1.070 435 R CA -0.389 55.813 56.100 0.170 0.000 1.047 435 R CB 1.302 31.668 30.300 0.111 0.000 1.016 435 R HN 0.467 nan 8.270 nan 0.000 0.477 436 V N 4.755 124.820 119.914 0.252 0.000 3.087 436 V HA 0.253 4.331 4.120 -0.070 0.000 0.306 436 V C -0.381 175.657 176.094 -0.093 0.000 1.187 436 V CA -0.968 61.336 62.300 0.007 0.000 0.999 436 V CB 2.362 34.162 31.823 -0.039 0.000 1.049 436 V HN 0.689 nan 8.190 nan 0.000 0.431 437 L N 3.261 124.163 121.223 -0.536 0.000 2.525 437 L HA 0.126 4.424 4.340 -0.070 0.000 0.278 437 L C 0.179 176.948 176.870 -0.168 0.000 1.218 437 L CA 0.529 55.136 54.840 -0.388 0.000 0.878 437 L CB 0.249 42.001 42.059 -0.511 0.000 1.127 437 L HN 0.646 nan 8.230 nan 0.000 0.492 438 D N 3.934 124.312 120.400 -0.036 0.000 2.359 438 D HA 0.144 4.742 4.640 -0.070 0.000 0.230 438 D C 0.899 177.186 176.300 -0.023 0.000 1.118 438 D CA -0.294 53.691 54.000 -0.026 0.000 0.844 438 D CB 1.313 42.133 40.800 0.034 0.000 1.059 438 D HN 0.400 nan 8.370 nan 0.000 0.493 439 L N 3.531 124.684 121.223 -0.116 0.000 2.456 439 L HA -0.061 4.237 4.340 -0.070 0.000 0.224 439 L C 1.935 178.898 176.870 0.155 0.000 1.148 439 L CA 0.545 55.324 54.840 -0.102 0.000 0.825 439 L CB -0.135 41.774 42.059 -0.251 0.000 0.937 439 L HN 0.215 nan 8.230 nan 0.000 0.450 440 R N 0.218 120.773 120.500 0.092 0.000 2.334 440 R HA 0.229 4.527 4.340 -0.070 0.000 0.216 440 R C 0.872 177.232 176.300 0.099 0.000 0.905 440 R CA 0.220 56.378 56.100 0.097 0.000 1.064 440 R CB -0.279 30.053 30.300 0.054 0.000 1.046 440 R HN 0.153 nan 8.270 nan 0.000 0.508 441 G N 0.564 109.437 108.800 0.121 0.000 2.537 441 G HA2 0.041 3.959 3.960 -0.070 0.000 0.273 441 G HA3 0.041 3.959 3.960 -0.070 0.000 0.273 441 G C 0.528 175.497 174.900 0.116 0.000 1.189 441 G CA -0.404 44.760 45.100 0.108 0.000 0.881 441 G HN -0.073 nan 8.290 nan 0.000 0.535 442 Q N -0.583 119.263 119.800 0.076 0.000 2.096 442 Q HA -0.131 4.167 4.340 -0.070 0.000 0.204 442 Q C 2.574 178.611 176.000 0.062 0.000 0.982 442 Q CA 0.945 56.780 55.803 0.053 0.000 0.850 442 Q CB -0.423 28.332 28.738 0.028 0.000 0.901 442 Q HN 0.515 nan 8.270 nan 0.000 0.422 443 L N -0.178 121.107 121.223 0.104 0.000 1.961 443 L HA -0.156 4.143 4.340 -0.070 0.000 0.210 443 L C 2.050 178.995 176.870 0.126 0.000 1.072 443 L CA 1.940 56.853 54.840 0.121 0.000 0.749 443 L CB -1.068 41.107 42.059 0.193 0.000 0.889 443 L HN 0.417 nan 8.230 nan 0.000 0.432 444 W N 0.748 122.058 121.300 0.017 0.000 2.350 444 W HA -0.231 4.387 4.660 -0.070 0.000 0.289 444 W C 2.489 179.007 176.519 -0.002 0.000 1.215 444 W CA 1.681 59.026 57.345 -0.000 0.000 1.236 444 W CB -0.040 29.413 29.460 -0.011 0.000 1.130 444 W HN 0.254 nan 8.180 nan 0.000 0.541 445 R N -0.049 120.459 120.500 0.013 0.000 2.120 445 R HA -0.191 4.107 4.340 -0.070 0.000 0.234 445 R C 2.271 178.479 176.300 -0.154 0.000 1.123 445 R CA 1.628 57.687 56.100 -0.069 0.000 0.975 445 R CB -0.613 29.689 30.300 0.004 0.000 0.866 445 R HN 0.339 nan 8.270 nan 0.000 0.446 446 Q N 0.015 119.737 119.800 -0.131 0.000 2.123 446 Q HA -0.086 4.212 4.340 -0.070 0.000 0.199 446 Q C 2.180 178.039 176.000 -0.234 0.000 0.966 446 Q CA 1.192 56.911 55.803 -0.139 0.000 0.845 446 Q CB 0.155 28.845 28.738 -0.080 0.000 0.907 446 Q HN 0.175 nan 8.270 nan 0.000 0.439 447 V N 1.180 120.862 119.914 -0.387 0.000 2.343 447 V HA -0.287 3.791 4.120 -0.070 0.000 0.247 447 V C 2.185 177.939 176.094 -0.567 0.000 1.051 447 V CA 1.808 63.769 62.300 -0.566 0.000 1.036 447 V CB -0.594 30.602 31.823 -1.045 0.000 0.654 447 V HN 0.336 nan 8.190 nan 0.000 0.451 448 R N 0.050 120.172 120.500 -0.629 0.000 2.083 448 R HA -0.233 4.065 4.340 -0.070 0.000 0.237 448 R C 2.356 178.529 176.300 -0.210 0.000 1.137 448 R CA 1.873 57.748 56.100 -0.374 0.000 0.951 448 R CB -0.555 29.584 30.300 -0.268 0.000 0.851 448 R HN 0.666 nan 8.270 nan 0.000 0.434 449 E N 1.566 121.660 120.200 -0.178 0.000 2.033 449 E HA -0.227 4.081 4.350 -0.070 0.000 0.199 449 E C 2.081 178.618 176.600 -0.106 0.000 1.011 449 E CA 1.957 58.288 56.400 -0.116 0.000 0.815 449 E CB -0.151 29.492 29.700 -0.095 0.000 0.755 449 E HN 0.497 nan 8.360 nan 0.000 0.451 450 I N -0.107 120.389 120.570 -0.125 0.000 2.761 450 I HA 0.003 4.131 4.170 -0.070 0.000 0.261 450 I C 1.082 177.149 176.117 -0.084 0.000 1.198 450 I CA 0.672 61.915 61.300 -0.096 0.000 1.482 450 I CB -0.552 37.389 38.000 -0.099 0.000 1.100 450 I HN -0.029 nan 8.210 nan 0.000 0.445 451 T N 0.025 114.509 114.554 -0.116 0.000 2.918 451 T HA 0.490 4.798 4.350 -0.070 0.000 0.283 451 T C 0.284 174.956 174.700 -0.046 0.000 1.001 451 T CA -0.629 61.417 62.100 -0.090 0.000 1.041 451 T CB 1.821 70.605 68.868 -0.139 0.000 1.028 451 T HN 0.034 nan 8.240 nan 0.000 0.511 452 V N 2.538 122.446 119.914 -0.011 0.000 2.872 452 V HA 0.037 4.116 4.120 -0.070 0.000 0.302 452 V C 0.094 176.190 176.094 0.003 0.000 1.166 452 V CA 0.429 62.745 62.300 0.027 0.000 1.298 452 V CB -0.338 31.496 31.823 0.018 0.000 0.894 452 V HN 0.915 nan 8.190 nan 0.000 0.509 453 D N 3.398 123.810 120.400 0.020 0.000 2.362 453 D HA 0.417 5.015 4.640 -0.070 0.000 0.247 453 D C 0.763 177.080 176.300 0.029 0.000 1.050 453 D CA -0.644 53.363 54.000 0.012 0.000 0.839 453 D CB 2.011 42.811 40.800 0.000 0.000 1.283 453 D HN 0.263 nan 8.370 nan 0.000 0.477 454 L N 0.916 122.156 121.223 0.029 0.000 2.017 454 L HA -0.023 4.275 4.340 -0.070 0.000 0.208 454 L C 1.898 178.788 176.870 0.032 0.000 1.073 454 L CA 1.309 56.169 54.840 0.034 0.000 0.745 454 L CB -0.144 41.937 42.059 0.036 0.000 0.894 454 L HN 0.497 nan 8.230 nan 0.000 0.432 455 G N -0.123 108.694 108.800 0.028 0.000 3.452 455 G HA2 0.103 4.021 3.960 -0.070 0.000 0.258 455 G HA3 0.103 4.021 3.960 -0.070 0.000 0.258 455 G C 0.009 174.921 174.900 0.019 0.000 1.305 455 G CA 0.157 45.272 45.100 0.024 0.000 1.514 455 G HN 0.351 nan 8.290 nan 0.000 0.593 456 S N -0.727 114.986 115.700 0.022 0.000 2.532 456 S HA 0.348 4.776 4.470 -0.070 0.000 0.299 456 S C -0.865 173.750 174.600 0.025 0.000 1.105 456 S CA -0.907 57.304 58.200 0.017 0.000 1.018 456 S CB 2.383 65.589 63.200 0.010 0.000 1.021 456 S HN 0.058 nan 8.310 nan 0.000 0.483 457 D N 2.848 123.261 120.400 0.021 0.000 2.402 457 D HA 0.013 4.612 4.640 -0.070 0.000 0.268 457 D C 1.365 177.685 176.300 0.033 0.000 1.294 457 D CA 0.086 54.102 54.000 0.026 0.000 0.945 457 D CB 0.474 41.286 40.800 0.019 0.000 1.112 457 D HN 0.338 nan 8.370 nan 0.000 0.517 458 V N 5.452 125.396 119.914 0.049 0.000 2.277 458 V HA -0.311 3.767 4.120 -0.070 0.000 0.253 458 V C 2.586 178.717 176.094 0.062 0.000 1.067 458 V CA 2.444 64.787 62.300 0.072 0.000 1.047 458 V CB -0.493 31.385 31.823 0.092 0.000 0.649 458 V HN 0.637 nan 8.190 nan 0.000 0.447 459 R N -0.430 120.100 120.500 0.049 0.000 2.092 459 R HA -0.125 4.173 4.340 -0.070 0.000 0.226 459 R C 2.354 178.671 176.300 0.028 0.000 1.140 459 R CA 1.969 58.093 56.100 0.041 0.000 0.910 459 R CB -0.456 29.864 30.300 0.034 0.000 0.822 459 R HN 0.434 nan 8.270 nan 0.000 0.433 460 L N 0.673 121.908 121.223 0.019 0.000 2.187 460 L HA -0.171 4.127 4.340 -0.070 0.000 0.213 460 L C 2.669 179.540 176.870 0.001 0.000 1.100 460 L CA 1.117 55.963 54.840 0.010 0.000 0.765 460 L CB -0.485 41.579 42.059 0.008 0.000 0.904 460 L HN 0.448 nan 8.230 nan 0.000 0.437 461 A N 0.352 123.171 122.820 -0.002 0.000 1.873 461 A HA -0.246 4.032 4.320 -0.070 0.000 0.215 461 A C 2.421 179.978 177.584 -0.044 0.000 1.186 461 A CA 1.836 53.857 52.037 -0.026 0.000 0.616 461 A CB -0.487 18.495 19.000 -0.030 0.000 0.823 461 A HN 0.380 nan 8.150 nan 0.000 0.442 462 R N -0.077 120.410 120.500 -0.022 0.000 2.115 462 R HA -0.068 4.230 4.340 -0.070 0.000 0.226 462 R C 2.182 178.482 176.300 -0.001 0.000 1.100 462 R CA 1.615 57.706 56.100 -0.016 0.000 0.980 462 R CB -0.240 30.087 30.300 0.045 0.000 0.875 462 R HN 0.521 nan 8.270 nan 0.000 0.445 463 K N 0.607 121.011 120.400 0.007 0.000 2.097 463 K HA -0.115 4.163 4.320 -0.070 0.000 0.206 463 K C 1.592 178.192 176.600 -0.000 0.000 1.049 463 K CA 1.405 57.697 56.287 0.008 0.000 0.933 463 K CB -0.026 32.480 32.500 0.010 0.000 0.717 463 K HN 0.281 nan 8.250 nan 0.000 0.442 464 L N 0.373 121.591 121.223 -0.009 0.000 2.554 464 L HA 0.035 4.333 4.340 -0.070 0.000 0.226 464 L C 2.263 179.121 176.870 -0.020 0.000 1.137 464 L CA 0.224 55.056 54.840 -0.013 0.000 0.863 464 L CB -0.165 41.885 42.059 -0.015 0.000 0.985 464 L HN 0.326 nan 8.230 nan 0.000 0.451 465 E N 1.684 121.867 120.200 -0.027 0.000 2.011 465 E HA -0.156 4.152 4.350 -0.070 0.000 0.191 465 E C 2.239 178.833 176.600 -0.010 0.000 0.979 465 E CA 1.004 57.385 56.400 -0.031 0.000 0.822 465 E CB -0.003 29.665 29.700 -0.055 0.000 0.782 465 E HN 0.463 nan 8.360 nan 0.000 0.459 466 I N -0.713 119.858 120.570 0.002 0.000 2.502 466 I HA -0.242 3.886 4.170 -0.070 0.000 0.258 466 I C 2.263 178.384 176.117 0.008 0.000 1.172 466 I CA 1.116 62.423 61.300 0.011 0.000 1.430 466 I CB -0.601 37.411 38.000 0.020 0.000 1.086 466 I HN 0.074 nan 8.210 nan 0.000 0.440 467 R N 1.383 121.885 120.500 0.004 0.000 2.062 467 R HA -0.016 4.283 4.340 -0.070 0.000 0.229 467 R C 2.520 178.821 176.300 0.001 0.000 1.128 467 R CA 1.069 57.171 56.100 0.003 0.000 0.960 467 R CB -0.311 29.991 30.300 0.002 0.000 0.855 467 R HN 0.382 nan 8.270 nan 0.000 0.432 468 R N 0.814 121.312 120.500 -0.003 0.000 2.153 468 R HA -0.212 4.086 4.340 -0.070 0.000 0.252 468 R C 2.122 178.422 176.300 -0.000 0.000 1.158 468 R CA 1.865 57.963 56.100 -0.004 0.000 0.975 468 R CB -0.187 30.107 30.300 -0.009 0.000 0.871 468 R HN 0.414 nan 8.270 nan 0.000 0.450 469 E N 0.395 120.596 120.200 0.002 0.000 2.028 469 E HA -0.140 4.169 4.350 -0.070 0.000 0.190 469 E C 2.134 178.739 176.600 0.008 0.000 0.984 469 E CA 0.908 57.312 56.400 0.006 0.000 0.800 469 E CB -0.116 29.591 29.700 0.010 0.000 0.758 469 E HN 0.246 nan 8.360 nan 0.000 0.448 470 L N 1.273 122.501 121.223 0.009 0.000 2.051 470 L HA -0.289 4.010 4.340 -0.070 0.000 0.214 470 L C 2.673 179.548 176.870 0.009 0.000 1.076 470 L CA 1.422 56.268 54.840 0.010 0.000 0.758 470 L CB -0.494 41.570 42.059 0.010 0.000 0.890 470 L HN 0.262 nan 8.230 nan 0.000 0.433 471 E N 0.184 120.388 120.200 0.007 0.000 2.007 471 E HA -0.321 3.988 4.350 -0.070 0.000 0.203 471 E C 2.184 178.789 176.600 0.007 0.000 1.020 471 E CA 1.451 57.854 56.400 0.006 0.000 0.845 471 E CB -0.152 29.550 29.700 0.003 0.000 0.779 471 E HN 0.405 nan 8.360 nan 0.000 0.466 472 A N 1.991 124.814 122.820 0.005 0.000 1.923 472 A HA -0.303 3.975 4.320 -0.070 0.000 0.222 472 A C 2.360 179.949 177.584 0.008 0.000 1.258 472 A CA 2.742 54.782 52.037 0.005 0.000 0.670 472 A CB -1.515 17.487 19.000 0.004 0.000 0.834 472 A HN 0.680 nan 8.150 nan 0.000 0.470 473 I N -2.516 118.059 120.570 0.009 0.000 2.361 473 I HA -0.235 3.893 4.170 -0.070 0.000 0.251 473 I C 1.803 177.929 176.117 0.015 0.000 1.133 473 I CA 2.563 63.869 61.300 0.011 0.000 1.413 473 I CB -0.658 37.349 38.000 0.011 0.000 1.073 473 I HN 0.317 nan 8.210 nan 0.000 0.424 474 N N 1.230 119.940 118.700 0.017 0.000 2.171 474 N HA -0.163 4.535 4.740 -0.070 0.000 0.184 474 N C 1.939 177.464 175.510 0.025 0.000 1.021 474 N CA 1.233 54.297 53.050 0.024 0.000 0.854 474 N CB -0.193 38.306 38.487 0.020 0.000 0.994 474 N HN 0.283 nan 8.380 nan 0.000 0.426 475 R N 1.569 122.080 120.500 0.017 0.000 2.096 475 R HA -0.105 4.193 4.340 -0.070 0.000 0.240 475 R C 1.571 177.882 176.300 0.018 0.000 1.139 475 R CA 1.645 57.754 56.100 0.016 0.000 0.952 475 R CB -0.710 29.596 30.300 0.010 0.000 0.854 475 R HN 0.205 nan 8.270 nan 0.000 0.436 476 N N 0.285 118.993 118.700 0.014 0.000 2.036 476 N HA -0.177 4.521 4.740 -0.070 0.000 0.195 476 N C 1.694 177.212 175.510 0.013 0.000 1.037 476 N CA 1.349 54.404 53.050 0.009 0.000 0.855 476 N CB -0.372 38.117 38.487 0.003 0.000 1.033 476 N HN 0.186 nan 8.380 nan 0.000 0.423 477 R N 1.031 121.546 120.500 0.026 0.000 2.096 477 R HA -0.092 4.206 4.340 -0.070 0.000 0.235 477 R C 1.000 177.360 176.300 0.100 0.000 1.127 477 R CA 1.262 57.389 56.100 0.045 0.000 0.968 477 R CB -0.427 29.916 30.300 0.071 0.000 0.861 477 R HN 0.280 nan 8.270 nan 0.000 0.440 478 D N -0.420 120.033 120.400 0.089 0.000 2.077 478 D HA -0.167 4.431 4.640 -0.070 0.000 0.196 478 D C 1.868 178.219 176.300 0.085 0.000 0.986 478 D CA 1.526 55.586 54.000 0.100 0.000 0.829 478 D CB -0.336 40.497 40.800 0.055 0.000 0.983 478 D HN 0.111 nan 8.370 nan 0.000 0.453 479 R N 0.770 121.297 120.500 0.045 0.000 2.165 479 R HA -0.172 4.127 4.340 -0.070 0.000 0.254 479 R C 1.819 178.134 176.300 0.025 0.000 1.153 479 R CA 1.470 57.587 56.100 0.029 0.000 0.971 479 R CB -0.754 29.555 30.300 0.014 0.000 0.878 479 R HN 0.263 nan 8.270 nan 0.000 0.449 480 L N -1.052 120.177 121.223 0.009 0.000 2.270 480 L HA -0.002 4.297 4.340 -0.070 0.000 0.210 480 L C 2.473 179.316 176.870 -0.045 0.000 1.104 480 L CA 0.600 55.420 54.840 -0.033 0.000 0.804 480 L CB -0.532 41.485 42.059 -0.071 0.000 0.937 480 L HN 0.305 nan 8.230 nan 0.000 0.450 481 H N 0.899 119.969 119.070 -0.000 0.000 2.326 481 H HA -0.117 4.397 4.556 -0.070 0.000 0.301 481 H C 1.594 176.922 175.328 -0.000 0.000 1.081 481 H CA 1.372 57.420 56.048 0.000 0.000 1.334 481 H CB 0.104 29.866 29.762 0.000 0.000 1.385 481 H HN 0.380 nan 8.280 nan 0.000 0.504 482 E N 0.379 120.660 120.200 0.135 0.000 2.526 482 E HA -0.138 4.170 4.350 -0.070 0.000 0.205 482 E C 1.678 178.305 176.600 0.045 0.000 1.104 482 E CA 0.319 56.761 56.400 0.070 0.000 0.899 482 E CB 0.154 29.883 29.700 0.049 0.000 0.838 482 E HN 0.555 nan 8.360 nan 0.000 0.564 483 E N -0.038 120.185 120.200 0.039 0.000 2.162 483 E HA -0.007 4.302 4.350 -0.070 0.000 0.193 483 E C 0.354 176.964 176.600 0.017 0.000 0.953 483 E CA -0.248 56.162 56.400 0.017 0.000 0.849 483 E CB 0.388 30.088 29.700 -0.001 0.000 0.810 483 E HN 0.046 nan 8.360 nan 0.000 0.470 484 L N 2.191 123.429 121.223 0.025 0.000 2.615 484 L HA 0.114 4.413 4.340 -0.070 0.000 0.271 484 L C 0.082 176.970 176.870 0.030 0.000 1.183 484 L CA 1.269 56.125 54.840 0.027 0.000 0.933 484 L CB -1.217 40.868 42.059 0.044 0.000 1.199 484 L HN 0.364 nan 8.230 nan 0.000 0.487 485 A N 0.000 122.832 122.820 0.019 0.000 2.254 485 A HA 0.000 4.278 4.320 -0.070 0.000 0.244 485 A CA 0.000 52.047 52.037 0.016 0.000 0.836 485 A CB 0.000 19.011 19.000 0.019 0.000 0.831 485 A HN 0.000 nan 8.150 nan 0.000 0.486