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 2gyy_1_D DATA FIRST_RESID 3 DATA SEQUENCE YTVAVVGATG AVGAQMIKML EESTLPIDKI RYLXXXXXXG KSLKFKDQDI DATA SEQUENCE TIEETTETAF EGVDIALFSA GSSTSAKYAP YAVKAGVVVV DNTSYFRQNP DATA SEQUENCE DVPLVVPEVN AHALDAHNGI IACPNCSTIQ MMVALEPVRQ KWGLDRIIVS DATA SEQUENCE TYQAVSGAGM GAILETQREL REVLNDGVKP CDLHAEILPS GGDKKHYPIA DATA SEQUENCE FNALPQIDVF TDNDYTYEEM KMTKETKKIM EDDSIAVSAT CVRIPVLSAH DATA SEQUENCE SESVYIETKE VAPIEEVKAA IAAFPGAVLE DDVAHQIYPQ AINAVGSRDT DATA SEQUENCE FVGRIRKDLD AEKGIHMWVV SDNLLKGAAW NSVQIAETLH ERGLVRPT 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.878 175.900 -0.037 0.000 1.272 3 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 3 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 4 T N 2.942 117.589 114.554 0.156 0.000 2.723 4 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 4 T C -0.565 174.161 174.700 0.044 0.000 0.925 4 T CA -0.351 61.781 62.100 0.054 0.000 1.030 4 T CB 0.009 68.898 68.868 0.036 0.000 0.905 4 T HN 0.320 nan 8.240 nan 0.000 0.502 5 V N 3.212 123.118 119.914 -0.014 0.000 2.435 5 V HA 0.756 4.876 4.120 -0.000 0.000 0.290 5 V C 0.238 176.305 176.094 -0.045 0.000 1.030 5 V CA -1.009 61.278 62.300 -0.022 0.000 0.881 5 V CB 1.493 33.293 31.823 -0.037 0.000 0.983 5 V HN 0.986 nan 8.190 nan 0.000 0.445 6 A N 4.450 127.279 122.820 0.014 0.000 2.317 6 A HA 0.836 5.156 4.320 -0.000 0.000 0.327 6 A C -0.745 176.868 177.584 0.049 0.000 1.178 6 A CA -0.541 51.508 52.037 0.019 0.000 0.817 6 A CB 1.493 20.520 19.000 0.045 0.000 1.189 6 A HN 0.681 nan 8.150 nan 0.000 0.489 7 V N 3.490 123.448 119.914 0.073 0.000 2.334 7 V HA 0.303 4.423 4.120 -0.000 0.000 0.281 7 V C -0.158 175.910 176.094 -0.044 0.000 1.016 7 V CA -0.524 61.803 62.300 0.045 0.000 0.832 7 V CB 1.075 32.951 31.823 0.087 0.000 0.999 7 V HN 0.621 nan 8.190 nan 0.000 0.439 8 V N 3.696 123.510 119.914 -0.166 0.000 2.498 8 V HA 0.670 4.790 4.120 -0.000 0.000 0.279 8 V C 1.172 177.166 176.094 -0.167 0.000 1.048 8 V CA 0.494 62.629 62.300 -0.276 0.000 0.967 8 V CB 0.811 32.217 31.823 -0.695 0.000 0.988 8 V HN 1.215 nan 8.190 nan 0.000 0.473 9 G N 3.936 112.661 108.800 -0.124 0.000 2.256 9 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.272 9 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.272 9 G C 0.758 175.601 174.900 -0.095 0.000 1.076 9 G CA 0.381 45.434 45.100 -0.078 0.000 0.882 9 G HN 1.381 nan 8.290 nan 0.000 0.497 10 A N -0.766 121.967 122.820 -0.145 0.000 2.066 10 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 10 A C 2.326 179.769 177.584 -0.234 0.000 1.157 10 A CA 2.535 54.418 52.037 -0.257 0.000 0.670 10 A CB -0.303 18.396 19.000 -0.503 0.000 0.804 10 A HN 1.279 nan 8.150 nan 0.000 0.453 11 T N -0.683 113.780 114.554 -0.152 0.000 2.951 11 T HA 0.190 4.540 4.350 -0.000 0.000 0.268 11 T C 1.146 175.802 174.700 -0.074 0.000 1.073 11 T CA 1.213 63.248 62.100 -0.108 0.000 1.134 11 T CB -0.532 68.293 68.868 -0.072 0.000 0.884 11 T HN 0.462 nan 8.240 nan 0.000 0.479 12 G N -0.348 108.415 108.800 -0.061 0.000 2.516 12 G HA2 0.501 4.461 3.960 -0.000 0.000 0.276 12 G HA3 0.501 4.461 3.960 -0.000 0.000 0.276 12 G C 1.284 176.168 174.900 -0.028 0.000 1.390 12 G CA 0.067 45.146 45.100 -0.034 0.000 1.050 12 G HN 0.344 nan 8.290 nan 0.000 0.519 13 A N -1.211 121.602 122.820 -0.012 0.000 1.855 13 A HA 0.039 4.358 4.320 -0.000 0.000 0.215 13 A C 2.538 180.122 177.584 -0.000 0.000 1.191 13 A CA 2.581 54.615 52.037 -0.005 0.000 0.613 13 A CB -0.967 18.036 19.000 0.004 0.000 0.829 13 A HN 1.351 nan 8.150 nan 0.000 0.442 14 V N -0.359 119.560 119.914 0.008 0.000 2.719 14 V HA 0.075 4.195 4.120 -0.000 0.000 0.252 14 V C 2.147 178.247 176.094 0.010 0.000 1.065 14 V CA 2.113 64.425 62.300 0.019 0.000 1.086 14 V CB -1.019 30.824 31.823 0.034 0.000 0.700 14 V HN 0.451 nan 8.190 nan 0.000 0.467 15 G N 0.194 108.986 108.800 -0.013 0.000 2.446 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 15 G C 1.767 176.629 174.900 -0.065 0.000 1.168 15 G CA 1.213 46.284 45.100 -0.049 0.000 0.771 15 G HN 0.900 nan 8.290 nan 0.000 0.551 16 A N -0.242 122.545 122.820 -0.054 0.000 1.930 16 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 16 A C 2.410 179.992 177.584 -0.003 0.000 1.175 16 A CA 1.892 53.902 52.037 -0.045 0.000 0.627 16 A CB -0.263 18.717 19.000 -0.034 0.000 0.815 16 A HN 0.320 nan 8.150 nan 0.000 0.443 17 Q N -0.938 118.870 119.800 0.014 0.000 2.172 17 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 17 Q C 2.038 178.081 176.000 0.071 0.000 0.964 17 Q CA 1.206 57.034 55.803 0.041 0.000 0.855 17 Q CB -0.473 28.293 28.738 0.046 0.000 0.918 17 Q HN 0.761 nan 8.270 nan 0.000 0.444 18 M N -0.160 119.477 119.600 0.063 0.000 2.159 18 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 18 M C 2.003 178.377 176.300 0.124 0.000 1.063 18 M CA 1.240 56.594 55.300 0.089 0.000 1.110 18 M CB -0.161 32.474 32.600 0.060 0.000 1.374 18 M HN 0.132 nan 8.290 nan 0.000 0.411 19 I N -0.326 120.304 120.570 0.100 0.000 2.179 19 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 19 I C 2.418 178.652 176.117 0.195 0.000 1.088 19 I CA 1.400 62.816 61.300 0.192 0.000 1.357 19 I CB -0.395 37.674 38.000 0.116 0.000 1.051 19 I HN 0.258 nan 8.210 nan 0.000 0.409 20 K N 0.439 120.904 120.400 0.108 0.000 2.097 20 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 20 K C 2.207 178.856 176.600 0.082 0.000 1.050 20 K CA 1.262 57.590 56.287 0.068 0.000 0.938 20 K CB 0.095 32.616 32.500 0.035 0.000 0.718 20 K HN 0.109 nan 8.250 nan 0.000 0.442 21 M N 0.467 120.143 119.600 0.126 0.000 2.229 21 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 21 M C 2.017 178.435 176.300 0.197 0.000 1.063 21 M CA 1.287 56.687 55.300 0.167 0.000 1.114 21 M CB -0.555 32.199 32.600 0.257 0.000 1.387 21 M HN 0.205 nan 8.290 nan 0.000 0.420 22 L N -0.332 121.028 121.223 0.228 0.000 2.093 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 22 L C 2.243 179.284 176.870 0.285 0.000 1.085 22 L CA 1.023 56.040 54.840 0.295 0.000 0.755 22 L CB -0.439 41.853 42.059 0.388 0.000 0.904 22 L HN 0.345 nan 8.230 nan 0.000 0.435 23 E N 0.058 120.347 120.200 0.149 0.000 2.153 23 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 23 E C 1.317 177.892 176.600 -0.041 0.000 0.988 23 E CA 1.037 57.372 56.400 -0.108 0.000 0.811 23 E CB 0.093 29.670 29.700 -0.205 0.000 0.746 23 E HN 0.529 nan 8.360 nan 0.000 0.466 24 E N 0.189 120.401 120.200 0.020 0.000 2.476 24 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 24 E C -0.032 176.601 176.600 0.055 0.000 1.029 24 E CA -0.308 56.098 56.400 0.010 0.000 0.896 24 E CB 0.909 30.596 29.700 -0.021 0.000 1.012 24 E HN -0.103 nan 8.360 nan 0.000 0.475 25 S N 0.300 116.066 115.700 0.109 0.000 2.603 25 S HA 0.062 4.532 4.470 -0.000 0.000 0.268 25 S C 1.332 176.002 174.600 0.116 0.000 1.317 25 S CA -0.124 58.166 58.200 0.150 0.000 1.012 25 S CB 0.899 64.210 63.200 0.184 0.000 0.926 25 S HN 0.290 nan 8.310 nan 0.000 0.539 26 T N 1.848 116.478 114.554 0.125 0.000 3.107 26 T HA 0.215 4.565 4.350 -0.000 0.000 0.249 26 T C 0.495 175.238 174.700 0.071 0.000 1.096 26 T CA -0.298 61.861 62.100 0.099 0.000 1.012 26 T CB -0.241 68.698 68.868 0.117 0.000 0.977 26 T HN 0.332 nan 8.240 nan 0.000 0.527 27 L N 4.316 125.583 121.223 0.073 0.000 2.499 27 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 27 L C -2.176 174.688 176.870 -0.010 0.000 1.195 27 L CA -1.869 52.976 54.840 0.008 0.000 0.882 27 L CB 0.207 42.312 42.059 0.077 0.000 1.133 27 L HN 0.024 nan 8.230 nan 0.000 0.483 28 P HA 0.215 nan 4.420 nan 0.000 0.279 28 P C -0.898 176.380 177.300 -0.037 0.000 1.318 28 P CA 0.148 63.182 63.100 -0.110 0.000 0.819 28 P CB 0.135 31.684 31.700 -0.250 0.000 0.927 29 I N 3.370 123.958 120.570 0.031 0.000 2.354 29 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 29 I C 0.796 176.929 176.117 0.026 0.000 1.007 29 I CA -0.356 60.976 61.300 0.054 0.000 1.167 29 I CB 1.541 39.597 38.000 0.094 0.000 1.320 29 I HN 0.101 nan 8.210 nan 0.000 0.458 30 D N 4.578 124.975 120.400 -0.005 0.000 2.183 30 D HA 0.100 4.740 4.640 -0.000 0.000 0.205 30 D C 0.403 176.689 176.300 -0.023 0.000 0.962 30 D CA 1.307 55.299 54.000 -0.013 0.000 0.849 30 D CB 0.379 41.162 40.800 -0.028 0.000 0.978 30 D HN 0.401 nan 8.370 nan 0.000 0.488 31 K N -0.335 120.034 120.400 -0.051 0.000 2.512 31 K HA 0.584 4.904 4.320 -0.000 0.000 0.263 31 K C -1.365 175.118 176.600 -0.194 0.000 0.966 31 K CA -0.808 55.416 56.287 -0.104 0.000 0.851 31 K CB 3.170 35.623 32.500 -0.080 0.000 1.395 31 K HN -0.155 nan 8.250 nan 0.000 0.440 32 I N 1.076 121.462 120.570 -0.307 0.000 2.619 32 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 32 I C -1.512 174.346 176.117 -0.433 0.000 1.100 32 I CA -0.414 60.619 61.300 -0.446 0.000 1.043 32 I CB 1.714 39.189 38.000 -0.876 0.000 1.239 32 I HN 0.495 nan 8.210 nan 0.000 0.420 33 R N 5.646 125.940 120.500 -0.344 0.000 2.750 33 R HA 0.575 4.915 4.340 -0.000 0.000 0.281 33 R C -1.827 174.378 176.300 -0.158 0.000 0.972 33 R CA -0.817 55.104 56.100 -0.297 0.000 0.912 33 R CB 1.913 32.105 30.300 -0.179 0.000 1.187 33 R HN 0.353 nan 8.270 nan 0.000 0.464 34 Y N 1.070 121.296 120.300 -0.123 0.000 2.364 34 Y HA 0.705 5.255 4.550 -0.000 0.000 0.340 34 Y C 0.585 176.401 175.900 -0.141 0.000 0.975 34 Y CA -0.899 57.133 58.100 -0.114 0.000 1.089 34 Y CB 1.525 39.939 38.460 -0.076 0.000 1.192 34 Y HN 0.454 nan 8.280 nan 0.000 0.454 43 K N 0.693 121.092 120.400 -0.001 0.000 2.583 43 K HA 0.632 4.952 4.320 -0.000 0.000 0.266 43 K C 0.085 176.701 176.600 0.027 0.000 1.037 43 K CA 0.311 56.603 56.287 0.009 0.000 0.996 43 K CB 0.764 33.269 32.500 0.007 0.000 1.307 43 K HN 0.386 nan 8.250 nan 0.000 0.502 44 S N -0.260 115.464 115.700 0.039 0.000 2.549 44 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 44 S C -0.943 173.715 174.600 0.096 0.000 1.109 44 S CA -1.001 57.242 58.200 0.072 0.000 0.905 44 S CB 0.957 64.187 63.200 0.050 0.000 1.081 44 S HN 0.416 nan 8.310 nan 0.000 0.477 45 L N 1.095 122.428 121.223 0.184 0.000 2.327 45 L HA 0.636 4.976 4.340 -0.000 0.000 0.258 45 L C -0.271 176.778 176.870 0.298 0.000 1.024 45 L CA -0.998 53.959 54.840 0.195 0.000 0.825 45 L CB 2.288 44.412 42.059 0.108 0.000 1.386 45 L HN 0.670 nan 8.230 nan 0.000 0.417 46 K N 0.580 121.121 120.400 0.236 0.000 2.087 46 K HA 0.485 4.805 4.320 -0.000 0.000 0.255 46 K C -1.459 175.362 176.600 0.367 0.000 0.988 46 K CA -0.292 56.130 56.287 0.225 0.000 0.915 46 K CB 1.259 33.828 32.500 0.114 0.000 1.043 46 K HN 0.327 nan 8.250 nan 0.000 0.457 47 F N 3.292 123.311 119.950 0.116 0.000 2.828 47 F HA 0.226 4.753 4.527 -0.000 0.000 0.355 47 F C 0.088 175.915 175.800 0.045 0.000 1.200 47 F CA -0.425 57.636 58.000 0.102 0.000 1.062 47 F CB 0.479 39.512 39.000 0.055 0.000 1.351 47 F HN 0.668 nan 8.300 nan 0.000 0.504 48 K N 1.797 121.972 120.400 -0.376 0.000 2.554 48 K HA -0.287 4.032 4.320 -0.000 0.000 0.167 48 K C 0.493 177.047 176.600 -0.076 0.000 0.814 48 K CA 2.536 58.675 56.287 -0.248 0.000 0.416 48 K CB -0.980 31.340 32.500 -0.301 0.000 0.752 48 K HN 0.715 nan 8.250 nan 0.000 0.770 49 D N -0.195 120.185 120.400 -0.034 0.000 2.407 49 D HA 0.028 4.667 4.640 -0.000 0.000 0.208 49 D C -0.143 176.177 176.300 0.032 0.000 1.083 49 D CA 0.107 54.108 54.000 0.001 0.000 0.844 49 D CB 0.430 41.226 40.800 -0.006 0.000 0.967 49 D HN 0.242 nan 8.370 nan 0.000 0.506 50 Q N 2.228 122.068 119.800 0.067 0.000 2.344 50 Q HA 0.056 4.396 4.340 -0.000 0.000 0.253 50 Q C -0.738 175.309 176.000 0.079 0.000 1.050 50 Q CA -0.043 55.804 55.803 0.075 0.000 0.912 50 Q CB 0.347 29.150 28.738 0.109 0.000 1.258 50 Q HN -0.145 nan 8.270 nan 0.000 0.443 51 D N 5.767 126.196 120.400 0.050 0.000 2.342 51 D HA 0.060 4.700 4.640 -0.000 0.000 0.260 51 D C 0.094 176.404 176.300 0.017 0.000 1.278 51 D CA 0.154 54.185 54.000 0.052 0.000 0.910 51 D CB 0.454 41.277 40.800 0.038 0.000 1.079 51 D HN 0.511 nan 8.370 nan 0.000 0.496 52 I N 1.784 122.356 120.570 0.003 0.000 2.662 52 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 52 I C 1.119 177.223 176.117 -0.022 0.000 1.046 52 I CA -0.084 61.148 61.300 -0.113 0.000 1.361 52 I CB 1.078 38.798 38.000 -0.466 0.000 1.429 52 I HN 0.054 nan 8.210 nan 0.000 0.558 53 T N 6.364 120.887 114.554 -0.052 0.000 2.767 53 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 53 T C 0.295 174.992 174.700 -0.005 0.000 0.973 53 T CA -0.369 61.724 62.100 -0.012 0.000 0.996 53 T CB 0.819 69.669 68.868 -0.030 0.000 0.927 53 T HN 0.231 nan 8.240 nan 0.000 0.456 54 I N 3.358 123.949 120.570 0.035 0.000 2.441 54 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 54 I C 0.624 176.725 176.117 -0.026 0.000 1.049 54 I CA -0.381 60.941 61.300 0.037 0.000 1.381 54 I CB 0.695 38.723 38.000 0.048 0.000 1.409 54 I HN 0.574 nan 8.210 nan 0.000 0.523 55 E N 4.350 124.514 120.200 -0.060 0.000 2.235 55 E HA 0.355 4.704 4.350 -0.000 0.000 0.265 55 E C -0.868 175.654 176.600 -0.130 0.000 0.940 55 E CA -0.923 55.417 56.400 -0.100 0.000 0.819 55 E CB 1.751 31.372 29.700 -0.133 0.000 1.206 55 E HN 0.494 nan 8.360 nan 0.000 0.409 56 E N 0.729 120.847 120.200 -0.137 0.000 2.373 56 E HA 0.083 4.433 4.350 -0.000 0.000 0.267 56 E C -0.798 175.649 176.600 -0.254 0.000 1.032 56 E CA -0.115 56.189 56.400 -0.160 0.000 0.889 56 E CB 0.758 30.383 29.700 -0.124 0.000 0.984 56 E HN 0.314 nan 8.360 nan 0.000 0.425 57 T N 3.718 118.081 114.554 -0.319 0.000 2.761 57 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 57 T C -0.056 174.231 174.700 -0.689 0.000 0.934 57 T CA -0.406 61.382 62.100 -0.520 0.000 1.091 57 T CB 0.757 69.311 68.868 -0.523 0.000 0.896 57 T HN 0.554 nan 8.240 nan 0.000 0.515 58 T N 0.335 114.554 114.554 -0.559 0.000 2.831 58 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 58 T C 0.921 175.557 174.700 -0.105 0.000 1.070 58 T CA -0.952 60.943 62.100 -0.341 0.000 1.010 58 T CB 1.449 70.215 68.868 -0.170 0.000 1.264 58 T HN 0.235 nan 8.240 nan 0.000 0.532 59 E N 0.407 120.613 120.200 0.010 0.000 2.085 59 E HA -0.030 4.319 4.350 -0.000 0.000 0.194 59 E C 1.624 178.310 176.600 0.144 0.000 0.994 59 E CA 1.702 58.071 56.400 -0.051 0.000 0.801 59 E CB -0.191 29.323 29.700 -0.309 0.000 0.743 59 E HN 0.735 nan 8.360 nan 0.000 0.453 60 T N -1.380 113.218 114.554 0.074 0.000 3.258 60 T HA 0.451 4.801 4.350 -0.000 0.000 0.263 60 T C 0.765 175.477 174.700 0.019 0.000 0.983 60 T CA 0.355 62.513 62.100 0.097 0.000 0.907 60 T CB -0.121 68.785 68.868 0.063 0.000 1.096 60 T HN 0.148 nan 8.240 nan 0.000 0.556 61 A N -0.124 122.653 122.820 -0.072 0.000 2.275 61 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 61 A C 0.842 178.177 177.584 -0.415 0.000 1.201 61 A CA 0.056 51.907 52.037 -0.310 0.000 0.843 61 A CB -0.345 18.336 19.000 -0.532 0.000 0.873 61 A HN 0.586 nan 8.150 nan 0.000 0.492 62 F N 0.269 120.239 119.950 0.033 0.000 2.639 62 F HA 0.291 4.817 4.527 -0.000 0.000 0.302 62 F C 0.367 176.194 175.800 0.044 0.000 1.097 62 F CA -0.515 57.515 58.000 0.050 0.000 1.294 62 F CB 0.230 39.293 39.000 0.106 0.000 1.027 62 F HN -0.003 nan 8.300 nan 0.000 0.550 63 E N 0.114 120.399 120.200 0.142 0.000 2.413 63 E HA 0.352 4.702 4.350 -0.000 0.000 0.263 63 E C 1.342 177.984 176.600 0.070 0.000 1.015 63 E CA 0.930 57.389 56.400 0.099 0.000 0.916 63 E CB 0.387 30.124 29.700 0.060 0.000 0.947 63 E HN 0.372 nan 8.360 nan 0.000 0.440 64 G N 1.701 110.544 108.800 0.070 0.000 2.284 64 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 64 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 64 G C 0.320 175.261 174.900 0.070 0.000 0.997 64 G CA 0.315 45.448 45.100 0.055 0.000 0.621 64 G HN 0.469 nan 8.290 nan 0.000 0.534 65 V N 1.910 121.883 119.914 0.098 0.000 2.572 65 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 65 V C 1.167 177.323 176.094 0.103 0.000 1.039 65 V CA 0.692 63.059 62.300 0.112 0.000 1.055 65 V CB 1.446 33.386 31.823 0.194 0.000 0.969 65 V HN 0.332 nan 8.190 nan 0.000 0.482 66 D N 3.371 123.822 120.400 0.085 0.000 2.269 66 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 66 D C 0.360 176.638 176.300 -0.037 0.000 0.962 66 D CA 1.095 55.129 54.000 0.057 0.000 0.884 66 D CB 0.790 41.683 40.800 0.154 0.000 1.023 66 D HN 0.410 nan 8.370 nan 0.000 0.484 67 I N 0.589 121.130 120.570 -0.047 0.000 2.498 67 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 67 I C -0.908 175.229 176.117 0.034 0.000 1.032 67 I CA -0.930 60.327 61.300 -0.071 0.000 1.073 67 I CB 2.426 40.322 38.000 -0.173 0.000 1.251 67 I HN -0.196 nan 8.210 nan 0.000 0.426 68 A N 6.772 129.644 122.820 0.086 0.000 2.332 68 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 68 A C -1.229 176.496 177.584 0.234 0.000 1.153 68 A CA -0.459 51.700 52.037 0.204 0.000 0.764 68 A CB 0.845 20.078 19.000 0.388 0.000 1.174 68 A HN 0.481 nan 8.150 nan 0.000 0.467 69 L N 3.267 124.593 121.223 0.172 0.000 2.261 69 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 69 L C -0.589 176.411 176.870 0.216 0.000 1.059 69 L CA -0.115 54.832 54.840 0.179 0.000 0.816 69 L CB -0.497 41.619 42.059 0.095 0.000 1.191 69 L HN 0.558 nan 8.230 nan 0.000 0.431 70 F N 1.653 121.638 119.950 0.059 0.000 2.384 70 F HA 0.505 5.032 4.527 -0.000 0.000 0.338 70 F C 1.005 176.848 175.800 0.071 0.000 1.103 70 F CA -0.223 57.829 58.000 0.087 0.000 1.157 70 F CB 1.674 40.737 39.000 0.105 0.000 1.167 70 F HN 0.437 nan 8.300 nan 0.000 0.529 71 S N 1.792 117.596 115.700 0.175 0.000 2.751 71 S HA 0.525 4.995 4.470 -0.000 0.000 0.148 71 S C -0.380 174.267 174.600 0.079 0.000 1.057 71 S CA 0.127 58.402 58.200 0.125 0.000 1.103 71 S CB -0.345 62.902 63.200 0.079 0.000 1.709 71 S HN 0.810 nan 8.310 nan 0.000 0.484 72 A N 1.005 123.891 122.820 0.109 0.000 2.605 72 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 72 A C 0.869 178.507 177.584 0.090 0.000 1.055 72 A CA 0.127 52.209 52.037 0.074 0.000 0.969 72 A CB -0.168 18.861 19.000 0.049 0.000 1.236 72 A HN 1.883 nan 8.150 nan 0.000 0.534 73 G N -0.508 108.349 108.800 0.095 0.000 2.650 73 G HA2 0.124 4.083 3.960 -0.000 0.000 0.686 73 G HA3 0.124 4.083 3.960 -0.000 0.000 0.686 73 G C 0.662 175.599 174.900 0.063 0.000 1.205 73 G CA 0.163 45.301 45.100 0.063 0.000 0.781 73 G HN 1.359 nan 8.290 nan 0.000 0.648 74 S N -0.370 115.338 115.700 0.013 0.000 2.447 74 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 74 S C 2.450 176.933 174.600 -0.196 0.000 1.006 74 S CA 2.146 60.319 58.200 -0.045 0.000 0.957 74 S CB -0.004 63.192 63.200 -0.007 0.000 0.773 74 S HN 1.793 nan 8.310 nan 0.000 0.507 75 S N 1.412 117.035 115.700 -0.127 0.000 2.368 75 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 75 S C 1.884 176.424 174.600 -0.100 0.000 1.029 75 S CA 1.699 59.803 58.200 -0.159 0.000 0.988 75 S CB -1.047 62.103 63.200 -0.084 0.000 0.838 75 S HN 0.698 nan 8.310 nan 0.000 0.462 76 T N 1.096 115.686 114.554 0.060 0.000 2.915 76 T HA 0.029 4.379 4.350 -0.000 0.000 0.269 76 T C 2.007 176.941 174.700 0.390 0.000 1.071 76 T CA 1.351 63.614 62.100 0.272 0.000 1.132 76 T CB -0.266 68.786 68.868 0.306 0.000 0.878 76 T HN 0.355 nan 8.240 nan 0.000 0.479 77 S N 1.206 117.054 115.700 0.247 0.000 2.362 77 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 77 S C 2.617 177.283 174.600 0.110 0.000 1.032 77 S CA 0.692 59.033 58.200 0.235 0.000 0.973 77 S CB -0.430 62.898 63.200 0.214 0.000 0.849 77 S HN 0.557 nan 8.310 nan 0.000 0.465 78 A N 2.027 124.660 122.820 -0.312 0.000 1.908 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 78 A C 2.025 179.516 177.584 -0.155 0.000 1.181 78 A CA 1.484 53.200 52.037 -0.536 0.000 0.627 78 A CB -0.387 17.802 19.000 -1.351 0.000 0.818 78 A HN 0.421 nan 8.150 nan 0.000 0.445 79 K N -2.203 118.054 120.400 -0.238 0.000 2.116 79 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 79 K C 1.452 177.936 176.600 -0.193 0.000 1.052 79 K CA 1.480 57.563 56.287 -0.339 0.000 0.952 79 K CB -0.139 31.909 32.500 -0.753 0.000 0.729 79 K HN 0.634 nan 8.250 nan 0.000 0.446 80 Y N -0.753 119.696 120.300 0.248 0.000 2.535 80 Y HA 0.271 4.821 4.550 -0.000 0.000 0.264 80 Y C 2.040 178.056 175.900 0.193 0.000 1.087 80 Y CA -0.216 58.090 58.100 0.342 0.000 1.285 80 Y CB -0.222 38.533 38.460 0.492 0.000 1.200 80 Y HN -0.048 nan 8.280 nan 0.000 0.514 81 A N 1.089 123.953 122.820 0.073 0.000 1.902 81 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 81 A C -0.312 177.105 177.584 -0.277 0.000 1.181 81 A CA 1.554 53.325 52.037 -0.443 0.000 0.623 81 A CB -1.667 16.884 19.000 -0.748 0.000 0.818 81 A HN 0.240 nan 8.150 nan 0.000 0.443 82 P HA -0.115 nan 4.420 nan 0.000 0.220 82 P C 0.691 177.897 177.300 -0.155 0.000 1.148 82 P CA 0.994 64.011 63.100 -0.138 0.000 0.803 82 P CB -0.165 31.496 31.700 -0.065 0.000 0.782 83 Y N -0.490 119.799 120.300 -0.019 0.000 2.337 83 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 83 Y C 2.579 178.472 175.900 -0.011 0.000 1.123 83 Y CA 0.837 58.967 58.100 0.048 0.000 1.201 83 Y CB -0.987 37.584 38.460 0.186 0.000 1.011 83 Y HN -0.097 nan 8.280 nan 0.000 0.545 84 A N -0.281 122.470 122.820 -0.114 0.000 1.877 84 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 84 A C 2.303 179.796 177.584 -0.152 0.000 1.186 84 A CA 1.967 53.776 52.037 -0.380 0.000 0.620 84 A CB -1.161 17.230 19.000 -1.015 0.000 0.822 84 A HN 0.228 nan 8.150 nan 0.000 0.443 85 V N -0.252 119.553 119.914 -0.182 0.000 2.407 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 85 V C 2.455 178.503 176.094 -0.076 0.000 1.055 85 V CA 2.348 64.563 62.300 -0.141 0.000 1.049 85 V CB -0.535 31.175 31.823 -0.188 0.000 0.662 85 V HN 0.457 nan 8.190 nan 0.000 0.455 86 K N 0.370 120.731 120.400 -0.066 0.000 2.366 86 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 86 K C 1.754 178.367 176.600 0.022 0.000 1.044 86 K CA 0.865 57.130 56.287 -0.036 0.000 0.973 86 K CB -0.292 32.165 32.500 -0.073 0.000 0.767 86 K HN 0.444 nan 8.250 nan 0.000 0.475 87 A N -0.345 122.510 122.820 0.059 0.000 2.278 87 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 87 A C 1.016 178.645 177.584 0.074 0.000 1.213 87 A CA 0.498 52.593 52.037 0.098 0.000 0.840 87 A CB -0.588 18.522 19.000 0.183 0.000 0.866 87 A HN 0.300 nan 8.150 nan 0.000 0.489 88 G N -0.945 107.876 108.800 0.036 0.000 2.182 88 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 88 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 88 G C 0.025 174.945 174.900 0.034 0.000 1.042 88 G CA 0.167 45.286 45.100 0.031 0.000 0.775 88 G HN 0.765 nan 8.290 nan 0.000 0.501 89 V N -0.307 119.617 119.914 0.015 0.000 2.716 89 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 89 V C 0.863 176.926 176.094 -0.051 0.000 1.053 89 V CA -0.843 61.458 62.300 0.002 0.000 0.984 89 V CB 2.015 33.844 31.823 0.011 0.000 1.021 89 V HN 0.265 nan 8.190 nan 0.000 0.467 90 V N 3.966 123.835 119.914 -0.075 0.000 2.370 90 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 90 V C -0.077 175.921 176.094 -0.160 0.000 1.029 90 V CA -0.433 61.773 62.300 -0.156 0.000 0.870 90 V CB 1.464 33.165 31.823 -0.203 0.000 0.984 90 V HN 0.587 nan 8.190 nan 0.000 0.451 91 V N 5.743 125.533 119.914 -0.207 0.000 2.435 91 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 91 V C -0.065 175.925 176.094 -0.173 0.000 1.030 91 V CA -0.558 61.641 62.300 -0.168 0.000 0.881 91 V CB 2.011 33.636 31.823 -0.330 0.000 0.983 91 V HN 0.615 nan 8.190 nan 0.000 0.445 92 V N 3.763 123.639 119.914 -0.065 0.000 2.294 92 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 92 V C -0.338 175.777 176.094 0.034 0.000 1.027 92 V CA -0.472 61.797 62.300 -0.052 0.000 0.823 92 V CB 1.306 33.104 31.823 -0.043 0.000 1.030 92 V HN 0.927 nan 8.190 nan 0.000 0.457 93 D N 3.602 124.003 120.400 0.001 0.000 2.232 93 D HA 0.171 4.811 4.640 -0.000 0.000 0.242 93 D C 0.784 177.151 176.300 0.112 0.000 1.093 93 D CA -0.097 53.956 54.000 0.088 0.000 0.845 93 D CB 1.130 41.959 40.800 0.049 0.000 1.124 93 D HN 0.383 nan 8.370 nan 0.000 0.467 94 N N 2.460 121.249 118.700 0.148 0.000 2.336 94 N HA -0.019 4.721 4.740 -0.000 0.000 0.189 94 N C -0.026 175.550 175.510 0.109 0.000 1.113 94 N CA 0.129 53.245 53.050 0.109 0.000 0.858 94 N CB 0.376 38.925 38.487 0.103 0.000 0.970 94 N HN 0.624 nan 8.380 nan 0.000 0.471 95 T N -3.251 111.384 114.554 0.135 0.000 2.884 95 T HA 0.294 4.644 4.350 -0.000 0.000 0.277 95 T C 1.170 175.932 174.700 0.103 0.000 0.976 95 T CA -0.518 61.651 62.100 0.116 0.000 0.956 95 T CB 1.383 70.329 68.868 0.130 0.000 1.113 95 T HN -0.160 nan 8.240 nan 0.000 0.554 96 S N -0.831 114.917 115.700 0.079 0.000 2.496 96 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 96 S C 1.297 175.915 174.600 0.030 0.000 0.996 96 S CA -0.107 58.127 58.200 0.056 0.000 0.927 96 S CB -0.733 62.491 63.200 0.040 0.000 0.774 96 S HN 0.668 nan 8.310 nan 0.000 0.524 97 Y N 1.542 121.766 120.300 -0.127 0.000 2.128 97 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 97 Y C 1.226 176.911 175.900 -0.359 0.000 1.154 97 Y CA 1.391 59.304 58.100 -0.312 0.000 1.149 97 Y CB -0.291 37.845 38.460 -0.540 0.000 0.976 97 Y HN 0.279 nan 8.280 nan 0.000 0.505 98 F N -0.744 119.212 119.950 0.011 0.000 2.765 98 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 98 F C 1.946 177.699 175.800 -0.077 0.000 1.111 98 F CA -0.104 57.854 58.000 -0.070 0.000 1.359 98 F CB -0.039 38.949 39.000 -0.019 0.000 1.097 98 F HN -0.145 nan 8.300 nan 0.000 0.577 99 R N 0.006 120.545 120.500 0.064 0.000 2.092 99 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 99 R C 1.368 177.672 176.300 0.006 0.000 1.119 99 R CA 0.935 57.057 56.100 0.037 0.000 0.970 99 R CB -0.166 30.149 30.300 0.025 0.000 0.864 99 R HN 0.225 nan 8.270 nan 0.000 0.440 100 Q N 0.368 120.150 119.800 -0.029 0.000 2.246 100 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 100 Q C -0.332 175.645 176.000 -0.038 0.000 0.883 100 Q CA -0.062 55.719 55.803 -0.037 0.000 0.952 100 Q CB 0.044 28.751 28.738 -0.052 0.000 1.078 100 Q HN 0.119 nan 8.270 nan 0.000 0.493 101 N N 2.256 120.946 118.700 -0.018 0.000 2.452 101 N HA 0.046 4.786 4.740 -0.000 0.000 0.266 101 N C -1.853 173.659 175.510 0.003 0.000 1.175 101 N CA -1.626 51.425 53.050 0.001 0.000 0.945 101 N CB 1.411 39.939 38.487 0.068 0.000 1.063 101 N HN -0.140 nan 8.380 nan 0.000 0.472 102 P HA -0.078 nan 4.420 nan 0.000 0.218 102 P C 0.012 177.310 177.300 -0.004 0.000 1.148 102 P CA 1.151 64.248 63.100 -0.005 0.000 0.822 102 P CB 0.314 32.009 31.700 -0.008 0.000 0.784 103 D N -1.176 119.222 120.400 -0.003 0.000 2.336 103 D HA 0.045 4.684 4.640 -0.000 0.000 0.229 103 D C 0.016 176.307 176.300 -0.015 0.000 1.061 103 D CA 0.487 54.481 54.000 -0.010 0.000 0.875 103 D CB 0.193 40.984 40.800 -0.016 0.000 0.904 103 D HN 0.064 nan 8.370 nan 0.000 0.525 104 V N 2.119 122.029 119.914 -0.007 0.000 2.443 104 V HA 0.248 4.368 4.120 -0.000 0.000 0.293 104 V C -2.359 173.729 176.094 -0.010 0.000 1.021 104 V CA -1.899 60.391 62.300 -0.017 0.000 0.848 104 V CB 2.331 34.153 31.823 -0.001 0.000 0.998 104 V HN -0.180 nan 8.190 nan 0.000 0.424 105 P HA 0.211 nan 4.420 nan 0.000 0.268 105 P C -0.836 176.444 177.300 -0.032 0.000 1.204 105 P CA -0.218 62.869 63.100 -0.022 0.000 0.768 105 P CB 0.668 32.356 31.700 -0.019 0.000 0.842 106 L N 5.396 126.599 121.223 -0.033 0.000 2.318 106 L HA 0.458 4.798 4.340 -0.000 0.000 0.277 106 L C -1.218 175.624 176.870 -0.046 0.000 1.008 106 L CA -0.347 54.476 54.840 -0.028 0.000 0.846 106 L CB 1.152 43.204 42.059 -0.013 0.000 1.220 106 L HN 0.050 nan 8.230 nan 0.000 0.423 107 V N 5.466 125.346 119.914 -0.057 0.000 2.588 107 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 107 V C -0.619 175.430 176.094 -0.074 0.000 1.042 107 V CA -0.727 61.526 62.300 -0.079 0.000 0.877 107 V CB 2.179 33.943 31.823 -0.099 0.000 0.996 107 V HN 0.391 nan 8.190 nan 0.000 0.425 108 V N 6.914 126.789 119.914 -0.065 0.000 2.334 108 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 108 V C -1.698 174.357 176.094 -0.066 0.000 1.016 108 V CA -1.522 60.742 62.300 -0.059 0.000 0.832 108 V CB 1.727 33.544 31.823 -0.011 0.000 0.999 108 V HN 0.698 nan 8.190 nan 0.000 0.439 109 P HA -0.137 nan 4.420 nan 0.000 0.217 109 P C 1.141 178.403 177.300 -0.062 0.000 1.148 109 P CA 1.086 64.124 63.100 -0.104 0.000 0.828 109 P CB 0.416 32.022 31.700 -0.157 0.000 0.783 110 E N -1.486 118.693 120.200 -0.035 0.000 2.347 110 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 110 E C 1.650 178.325 176.600 0.124 0.000 1.008 110 E CA 0.640 57.024 56.400 -0.027 0.000 0.852 110 E CB -0.357 29.314 29.700 -0.048 0.000 0.783 110 E HN 0.130 nan 8.360 nan 0.000 0.505 111 V N 1.044 121.028 119.914 0.117 0.000 2.721 111 V HA 0.022 4.142 4.120 -0.000 0.000 0.236 111 V C 0.616 176.744 176.094 0.057 0.000 1.116 111 V CA 0.936 63.321 62.300 0.140 0.000 1.148 111 V CB -0.011 31.873 31.823 0.102 0.000 0.886 111 V HN 0.347 nan 8.190 nan 0.000 0.490 112 N N 0.348 119.014 118.700 -0.057 0.000 2.610 112 N HA 0.311 5.051 4.740 -0.000 0.000 0.307 112 N C 0.602 175.889 175.510 -0.370 0.000 1.813 112 N CA 0.426 53.311 53.050 -0.274 0.000 0.901 112 N CB 0.706 39.035 38.487 -0.264 0.000 1.354 112 N HN 0.226 nan 8.380 nan 0.000 0.491 113 A N 0.906 123.612 122.820 -0.190 0.000 1.978 113 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 113 A C 1.886 179.394 177.584 -0.128 0.000 1.170 113 A CA 1.897 53.857 52.037 -0.128 0.000 0.636 113 A CB -1.148 17.822 19.000 -0.049 0.000 0.810 113 A HN 0.775 nan 8.150 nan 0.000 0.448 114 H N -1.354 117.715 119.070 -0.002 0.000 2.422 114 H HA 0.172 4.728 4.556 -0.000 0.000 0.298 114 H C 1.850 177.178 175.328 -0.001 0.000 1.098 114 H CA 1.364 57.410 56.048 -0.003 0.000 1.315 114 H CB -0.802 28.957 29.762 -0.004 0.000 1.382 114 H HN 0.339 nan 8.280 nan 0.000 0.523 115 A N 1.455 124.052 122.820 -0.373 0.000 2.076 115 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 115 A C 2.330 179.892 177.584 -0.037 0.000 1.160 115 A CA 1.374 53.332 52.037 -0.131 0.000 0.653 115 A CB -0.917 17.954 19.000 -0.214 0.000 0.801 115 A HN 0.495 nan 8.150 nan 0.000 0.455 116 L N -0.631 120.571 121.223 -0.035 0.000 2.191 116 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 116 L C 1.649 178.586 176.870 0.112 0.000 1.103 116 L CA 1.105 55.977 54.840 0.053 0.000 0.769 116 L CB -0.578 41.498 42.059 0.029 0.000 0.908 116 L HN 0.245 nan 8.230 nan 0.000 0.438 117 D N 0.515 120.939 120.400 0.039 0.000 2.218 117 D HA -0.118 4.521 4.640 -0.000 0.000 0.204 117 D C 1.874 178.125 176.300 -0.083 0.000 0.976 117 D CA 1.281 55.274 54.000 -0.012 0.000 0.853 117 D CB 0.048 40.853 40.800 0.008 0.000 0.939 117 D HN 0.307 nan 8.370 nan 0.000 0.481 118 A N 0.693 123.487 122.820 -0.044 0.000 2.379 118 A HA 0.025 4.345 4.320 -0.000 0.000 0.236 118 A C 0.633 178.173 177.584 -0.073 0.000 1.272 118 A CA -0.414 51.584 52.037 -0.065 0.000 0.886 118 A CB -0.831 18.159 19.000 -0.016 0.000 0.962 118 A HN 0.396 nan 8.150 nan 0.000 0.504 119 H N -0.774 118.270 119.070 -0.044 0.000 2.836 119 H HA 0.196 4.752 4.556 -0.000 0.000 0.368 119 H C -0.873 174.414 175.328 -0.067 0.000 1.164 119 H CA 0.170 56.181 56.048 -0.063 0.000 1.425 119 H CB 0.603 30.320 29.762 -0.075 0.000 1.414 119 H HN 0.147 nan 8.280 nan 0.000 0.614 120 N N 0.951 119.726 118.700 0.124 0.000 2.416 120 N HA 0.161 4.901 4.740 -0.000 0.000 0.267 120 N C 0.992 176.531 175.510 0.049 0.000 1.294 120 N CA 0.544 53.617 53.050 0.038 0.000 0.891 120 N CB 1.278 39.749 38.487 -0.026 0.000 1.238 120 N HN 0.954 nan 8.380 nan 0.000 0.508 121 G N 0.570 109.485 108.800 0.192 0.000 2.218 121 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 121 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 121 G C -0.066 174.707 174.900 -0.212 0.000 0.994 121 G CA -0.379 44.712 45.100 -0.017 0.000 0.637 121 G HN 0.283 nan 8.290 nan 0.000 0.505 122 I N 1.048 121.474 120.570 -0.239 0.000 2.498 122 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 122 I C -0.705 175.264 176.117 -0.246 0.000 1.032 122 I CA -1.131 59.967 61.300 -0.336 0.000 1.073 122 I CB 1.865 39.542 38.000 -0.537 0.000 1.251 122 I HN -0.040 nan 8.210 nan 0.000 0.426 123 I N 5.330 125.760 120.570 -0.234 0.000 2.436 123 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 123 I C 0.159 176.214 176.117 -0.103 0.000 1.010 123 I CA -0.240 60.966 61.300 -0.157 0.000 1.098 123 I CB 1.986 39.875 38.000 -0.185 0.000 1.266 123 I HN 0.571 nan 8.210 nan 0.000 0.434 124 A N 4.764 127.554 122.820 -0.049 0.000 2.289 124 A HA 0.482 4.802 4.320 -0.000 0.000 0.298 124 A C -0.157 177.420 177.584 -0.011 0.000 1.208 124 A CA -0.454 51.584 52.037 0.002 0.000 0.845 124 A CB 0.634 19.663 19.000 0.049 0.000 1.125 124 A HN 0.887 nan 8.150 nan 0.000 0.517 125 C N 5.675 124.976 119.300 0.001 0.000 2.576 125 C HA 0.580 5.040 4.460 -0.000 0.000 0.401 125 C C -1.976 173.023 174.990 0.016 0.000 1.314 125 C CA -1.689 57.326 59.018 -0.005 0.000 1.855 125 C CB -0.290 27.450 27.740 0.000 0.000 2.537 125 C HN 0.726 nan 8.230 nan 0.000 0.578 126 P HA 0.096 nan 4.420 nan 0.000 0.277 126 P C -0.360 176.963 177.300 0.038 0.000 1.276 126 P CA -0.294 62.819 63.100 0.023 0.000 0.788 126 P CB 0.340 32.048 31.700 0.013 0.000 1.114 127 N N -0.280 118.447 118.700 0.045 0.000 2.492 127 N HA -0.045 4.695 4.740 -0.000 0.000 0.260 127 N C 1.283 176.838 175.510 0.076 0.000 1.215 127 N CA -0.220 52.867 53.050 0.061 0.000 0.923 127 N CB 0.478 38.999 38.487 0.056 0.000 1.092 127 N HN 0.473 nan 8.380 nan 0.000 0.448 128 C N 1.287 120.652 119.300 0.108 0.000 2.398 128 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 128 C C 2.782 177.879 174.990 0.178 0.000 1.222 128 C CA 1.051 60.153 59.018 0.140 0.000 1.746 128 C CB -1.712 26.133 27.740 0.175 0.000 2.039 128 C HN 0.794 nan 8.230 nan 0.000 0.470 129 S N 1.031 116.839 115.700 0.181 0.000 2.402 129 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 129 S C 1.568 176.212 174.600 0.073 0.000 1.021 129 S CA 1.944 60.219 58.200 0.125 0.000 0.974 129 S CB -1.269 61.938 63.200 0.011 0.000 0.800 129 S HN 0.711 nan 8.310 nan 0.000 0.484 130 T N 2.890 117.479 114.554 0.059 0.000 2.737 130 T HA 0.149 4.499 4.350 -0.000 0.000 0.265 130 T C 1.753 176.478 174.700 0.041 0.000 1.038 130 T CA 1.296 63.420 62.100 0.040 0.000 1.144 130 T CB -0.480 68.407 68.868 0.031 0.000 0.866 130 T HN 0.351 nan 8.240 nan 0.000 0.434 131 I N 1.860 122.459 120.570 0.049 0.000 2.127 131 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 131 I C 2.982 179.131 176.117 0.053 0.000 1.075 131 I CA 1.684 63.010 61.300 0.043 0.000 1.334 131 I CB -0.547 37.478 38.000 0.042 0.000 1.040 131 I HN 0.415 nan 8.210 nan 0.000 0.405 132 Q N 0.776 120.614 119.800 0.063 0.000 2.170 132 Q HA -0.259 4.081 4.340 -0.000 0.000 0.203 132 Q C 2.268 178.293 176.000 0.041 0.000 0.976 132 Q CA 1.670 57.509 55.803 0.060 0.000 0.858 132 Q CB -0.469 28.308 28.738 0.066 0.000 0.907 132 Q HN 0.529 nan 8.270 nan 0.000 0.433 133 M N -0.177 119.442 119.600 0.032 0.000 2.175 133 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 133 M C 1.770 178.075 176.300 0.008 0.000 1.063 133 M CA 1.195 56.505 55.300 0.016 0.000 1.119 133 M CB 0.124 32.734 32.600 0.015 0.000 1.377 133 M HN 0.279 nan 8.290 nan 0.000 0.415 134 M N -0.660 118.950 119.600 0.017 0.000 2.175 134 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 134 M C 2.087 178.395 176.300 0.013 0.000 1.063 134 M CA 1.196 56.502 55.300 0.010 0.000 1.119 134 M CB -1.206 31.407 32.600 0.022 0.000 1.377 134 M HN 0.182 nan 8.290 nan 0.000 0.415 135 V N 0.461 120.411 119.914 0.059 0.000 2.358 135 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 135 V C 2.683 178.794 176.094 0.027 0.000 1.047 135 V CA 1.773 64.153 62.300 0.133 0.000 1.035 135 V CB -1.284 30.633 31.823 0.156 0.000 0.658 135 V HN 0.469 nan 8.190 nan 0.000 0.452 136 A N -0.583 122.238 122.820 0.001 0.000 1.929 136 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 136 A C 2.140 179.668 177.584 -0.094 0.000 1.176 136 A CA 1.450 53.472 52.037 -0.025 0.000 0.628 136 A CB -0.328 18.677 19.000 0.008 0.000 0.816 136 A HN 0.499 nan 8.150 nan 0.000 0.444 137 L N -1.197 119.968 121.223 -0.097 0.000 2.416 137 L HA 0.005 4.345 4.340 -0.000 0.000 0.216 137 L C 2.405 179.178 176.870 -0.162 0.000 1.098 137 L CA 0.904 55.686 54.840 -0.098 0.000 0.840 137 L CB -0.239 41.786 42.059 -0.057 0.000 0.981 137 L HN 0.424 nan 8.230 nan 0.000 0.462 138 E N 1.579 121.624 120.200 -0.258 0.000 2.058 138 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 138 E C -0.706 175.628 176.600 -0.444 0.000 0.997 138 E CA 1.660 57.870 56.400 -0.315 0.000 0.801 138 E CB -1.031 28.495 29.700 -0.289 0.000 0.746 138 E HN 0.247 nan 8.360 nan 0.000 0.450 139 P HA -0.104 nan 4.420 nan 0.000 0.220 139 P C 1.372 178.591 177.300 -0.135 0.000 1.148 139 P CA 1.003 63.806 63.100 -0.495 0.000 0.803 139 P CB 0.065 31.456 31.700 -0.516 0.000 0.782 140 V N 0.814 120.704 119.914 -0.041 0.000 2.323 140 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 140 V C 2.958 179.138 176.094 0.145 0.000 1.041 140 V CA 1.535 63.956 62.300 0.201 0.000 1.025 140 V CB -1.172 30.733 31.823 0.137 0.000 0.656 140 V HN 0.053 nan 8.190 nan 0.000 0.451 141 R N 0.819 121.326 120.500 0.011 0.000 2.091 141 R HA -0.248 4.091 4.340 -0.000 0.000 0.238 141 R C 2.430 178.705 176.300 -0.043 0.000 1.136 141 R CA 2.239 58.337 56.100 -0.003 0.000 0.959 141 R CB -0.270 30.011 30.300 -0.032 0.000 0.856 141 R HN 0.813 nan 8.270 nan 0.000 0.437 142 Q N -0.453 119.291 119.800 -0.092 0.000 2.369 142 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 142 Q C 1.185 177.050 176.000 -0.224 0.000 0.963 142 Q CA 1.111 56.844 55.803 -0.117 0.000 0.894 142 Q CB 0.129 28.820 28.738 -0.078 0.000 0.965 142 Q HN 0.281 nan 8.270 nan 0.000 0.475 143 K N -0.871 119.299 120.400 -0.383 0.000 2.313 143 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 143 K C 0.796 176.890 176.600 -0.843 0.000 1.061 143 K CA 0.371 56.163 56.287 -0.826 0.000 0.980 143 K CB 0.600 32.132 32.500 -1.613 0.000 0.888 143 K HN 0.307 nan 8.250 nan 0.000 0.502 144 W N 1.042 122.324 121.300 -0.031 0.000 2.304 144 W HA 0.290 4.950 4.660 -0.000 0.000 0.326 144 W C 0.281 176.777 176.519 -0.037 0.000 0.920 144 W CA 0.053 57.380 57.345 -0.030 0.000 1.518 144 W CB 0.212 29.652 29.460 -0.032 0.000 1.112 144 W HN 0.133 nan 8.180 nan 0.000 0.528 145 G N 2.203 111.068 108.800 0.109 0.000 2.880 145 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.617 145 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.617 145 G C -1.285 173.647 174.900 0.053 0.000 1.493 145 G CA -0.634 44.500 45.100 0.057 0.000 0.916 145 G HN 0.091 nan 8.290 nan 0.000 0.553 146 L N 0.722 121.954 121.223 0.015 0.000 2.404 146 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 146 L C 0.818 177.679 176.870 -0.015 0.000 0.980 146 L CA -0.538 54.297 54.840 -0.009 0.000 0.836 146 L CB 1.850 43.897 42.059 -0.019 0.000 1.238 146 L HN 0.855 nan 8.230 nan 0.000 0.408 147 D N 2.477 122.863 120.400 -0.024 0.000 2.202 147 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 147 D C 0.567 176.854 176.300 -0.022 0.000 0.967 147 D CA 0.885 54.874 54.000 -0.018 0.000 0.871 147 D CB 0.607 41.398 40.800 -0.015 0.000 1.020 147 D HN 0.547 nan 8.370 nan 0.000 0.474 148 R N -0.875 119.600 120.500 -0.041 0.000 2.781 148 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 148 R C -1.507 174.758 176.300 -0.058 0.000 1.025 148 R CA -0.860 55.223 56.100 -0.027 0.000 0.914 148 R CB 0.958 31.266 30.300 0.013 0.000 1.236 148 R HN 0.011 nan 8.270 nan 0.000 0.465 149 I N 1.731 122.294 120.570 -0.013 0.000 2.569 149 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 149 I C -0.804 175.359 176.117 0.076 0.000 1.088 149 I CA -0.968 60.331 61.300 -0.002 0.000 1.047 149 I CB 2.389 40.385 38.000 -0.007 0.000 1.237 149 I HN 0.467 nan 8.210 nan 0.000 0.421 150 I N 6.440 127.099 120.570 0.149 0.000 2.436 150 I HA 0.512 4.682 4.170 -0.000 0.000 0.289 150 I C -0.891 175.318 176.117 0.153 0.000 1.010 150 I CA -0.885 60.514 61.300 0.166 0.000 1.098 150 I CB 2.277 40.400 38.000 0.204 0.000 1.266 150 I HN 0.229 nan 8.210 nan 0.000 0.434 151 V N 5.384 125.371 119.914 0.121 0.000 2.638 151 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 151 V C -0.721 175.440 176.094 0.112 0.000 1.052 151 V CA -0.009 62.362 62.300 0.117 0.000 0.885 151 V CB 2.338 34.210 31.823 0.081 0.000 0.999 151 V HN 0.738 nan 8.190 nan 0.000 0.424 152 S N 4.131 119.917 115.700 0.144 0.000 2.498 152 S HA 0.645 5.115 4.470 -0.000 0.000 0.317 152 S C -0.153 174.533 174.600 0.144 0.000 1.090 152 S CA -0.376 57.888 58.200 0.107 0.000 1.089 152 S CB 1.528 64.800 63.200 0.121 0.000 0.997 152 S HN 1.092 nan 8.310 nan 0.000 0.470 153 T N 0.592 115.158 114.554 0.020 0.000 2.943 153 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 153 T C -0.991 173.687 174.700 -0.037 0.000 1.015 153 T CA -0.572 61.564 62.100 0.060 0.000 1.042 153 T CB 0.607 69.451 68.868 -0.039 0.000 1.055 153 T HN 0.526 nan 8.240 nan 0.000 0.500 154 Y N 0.665 120.937 120.300 -0.045 0.000 2.705 154 Y HA 0.363 4.913 4.550 -0.000 0.000 0.355 154 Y C 0.460 176.352 175.900 -0.013 0.000 1.039 154 Y CA -1.023 57.085 58.100 0.014 0.000 1.233 154 Y CB 1.105 39.631 38.460 0.109 0.000 1.103 154 Y HN 0.570 nan 8.280 nan 0.000 0.624 155 Q N 1.786 121.598 119.800 0.021 0.000 2.256 155 Q HA 0.727 5.067 4.340 -0.000 0.000 0.257 155 Q C -0.287 175.783 176.000 0.117 0.000 0.936 155 Q CA -0.884 54.863 55.803 -0.094 0.000 0.903 155 Q CB 2.096 30.578 28.738 -0.426 0.000 1.263 155 Q HN 0.713 nan 8.270 nan 0.000 0.440 156 A N 1.351 124.386 122.820 0.357 0.000 2.351 156 A HA 0.208 4.528 4.320 -0.000 0.000 0.257 156 A C 1.062 178.756 177.584 0.184 0.000 1.087 156 A CA -0.352 51.825 52.037 0.234 0.000 0.798 156 A CB 0.336 19.451 19.000 0.192 0.000 1.033 156 A HN 0.748 nan 8.150 nan 0.000 0.488 157 V N 0.127 120.102 119.914 0.102 0.000 3.041 157 V HA -0.102 4.018 4.120 -0.000 0.000 0.260 157 V C 1.890 178.025 176.094 0.068 0.000 1.105 157 V CA 2.025 64.368 62.300 0.072 0.000 1.125 157 V CB -1.238 30.609 31.823 0.040 0.000 0.730 157 V HN 1.060 nan 8.190 nan 0.000 0.479 158 S N 1.302 117.041 115.700 0.066 0.000 2.447 158 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 158 S C 1.990 176.624 174.600 0.056 0.000 1.006 158 S CA 1.065 59.290 58.200 0.042 0.000 0.957 158 S CB -0.890 62.321 63.200 0.018 0.000 0.773 158 S HN 0.768 nan 8.310 nan 0.000 0.507 159 G N 1.021 109.886 108.800 0.109 0.000 2.498 159 G HA2 0.161 4.121 3.960 -0.000 0.000 0.219 159 G HA3 0.161 4.121 3.960 -0.000 0.000 0.219 159 G C 1.157 176.109 174.900 0.087 0.000 1.119 159 G CA 0.503 45.683 45.100 0.134 0.000 0.766 159 G HN 0.810 nan 8.290 nan 0.000 0.552 160 A N -0.586 122.273 122.820 0.066 0.000 2.423 160 A HA 0.613 4.933 4.320 -0.000 0.000 0.246 160 A C 1.230 178.831 177.584 0.028 0.000 1.278 160 A CA 0.997 53.058 52.037 0.041 0.000 0.903 160 A CB -0.296 18.725 19.000 0.035 0.000 0.997 160 A HN 1.687 nan 8.150 nan 0.000 0.510 161 G N -1.726 107.091 108.800 0.028 0.000 2.655 161 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.680 161 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.680 161 G C 0.395 175.301 174.900 0.010 0.000 1.302 161 G CA 0.024 45.134 45.100 0.017 0.000 0.872 161 G HN 0.692 nan 8.290 nan 0.000 0.540 162 M N 1.144 120.745 119.600 0.003 0.000 2.117 162 M HA 0.089 4.569 4.480 -0.000 0.000 0.262 162 M C 2.543 178.841 176.300 -0.002 0.000 1.065 162 M CA 3.345 58.645 55.300 -0.001 0.000 1.114 162 M CB -1.207 31.389 32.600 -0.006 0.000 1.361 162 M HN 1.455 nan 8.290 nan 0.000 0.408 163 G N -0.649 108.148 108.800 -0.006 0.000 2.469 163 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 163 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 163 G C 1.562 176.456 174.900 -0.010 0.000 1.150 163 G CA 1.308 46.402 45.100 -0.011 0.000 0.763 163 G HN 0.700 nan 8.290 nan 0.000 0.561 164 A N 0.536 123.354 122.820 -0.003 0.000 1.930 164 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 164 A C 2.406 179.993 177.584 0.005 0.000 1.175 164 A CA 1.224 53.263 52.037 0.002 0.000 0.627 164 A CB -0.304 18.705 19.000 0.014 0.000 0.815 164 A HN 0.389 nan 8.150 nan 0.000 0.443 165 I N -0.301 120.273 120.570 0.007 0.000 2.127 165 I HA -0.283 3.886 4.170 -0.000 0.000 0.241 165 I C 2.356 178.474 176.117 0.002 0.000 1.075 165 I CA 1.325 62.629 61.300 0.006 0.000 1.334 165 I CB -0.360 37.643 38.000 0.006 0.000 1.040 165 I HN 0.280 nan 8.210 nan 0.000 0.405 166 L N 0.249 121.472 121.223 0.000 0.000 2.083 166 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 166 L C 2.594 179.465 176.870 0.002 0.000 1.083 166 L CA 1.395 56.236 54.840 0.001 0.000 0.752 166 L CB -0.593 41.466 42.059 -0.001 0.000 0.899 166 L HN 0.332 nan 8.230 nan 0.000 0.433 167 E N -0.126 120.072 120.200 -0.002 0.000 2.072 167 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 167 E C 1.950 178.552 176.600 0.002 0.000 0.985 167 E CA 1.743 58.142 56.400 -0.003 0.000 0.801 167 E CB 0.084 29.774 29.700 -0.016 0.000 0.750 167 E HN 0.338 nan 8.360 nan 0.000 0.452 168 T N 0.711 115.264 114.554 -0.001 0.000 2.777 168 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 168 T C 1.802 176.494 174.700 -0.013 0.000 1.040 168 T CA 1.446 63.541 62.100 -0.009 0.000 1.141 168 T CB -0.152 68.709 68.868 -0.012 0.000 0.868 168 T HN 0.274 nan 8.240 nan 0.000 0.444 169 Q N 0.342 120.139 119.800 -0.005 0.000 2.119 169 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 169 Q C 2.525 178.531 176.000 0.012 0.000 0.972 169 Q CA 0.993 56.796 55.803 -0.001 0.000 0.847 169 Q CB -0.126 28.613 28.738 0.003 0.000 0.903 169 Q HN 0.395 nan 8.270 nan 0.000 0.433 170 R N 1.235 121.745 120.500 0.016 0.000 2.073 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 170 R C 1.757 178.081 176.300 0.041 0.000 1.134 170 R CA 1.635 57.751 56.100 0.027 0.000 0.952 170 R CB 0.024 30.340 30.300 0.027 0.000 0.850 170 R HN 0.262 nan 8.270 nan 0.000 0.433 171 E N 0.276 120.499 120.200 0.040 0.000 2.077 171 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 171 E C 1.992 178.642 176.600 0.083 0.000 0.989 171 E CA 1.017 57.454 56.400 0.062 0.000 0.800 171 E CB -0.028 29.703 29.700 0.053 0.000 0.746 171 E HN 0.192 nan 8.360 nan 0.000 0.452 172 L N 0.974 122.224 121.223 0.044 0.000 2.042 172 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 172 L C 2.224 179.160 176.870 0.109 0.000 1.076 172 L CA 1.648 56.521 54.840 0.055 0.000 0.749 172 L CB -0.753 41.283 42.059 -0.038 0.000 0.893 172 L HN 0.060 nan 8.230 nan 0.000 0.432 173 R N -0.659 119.883 120.500 0.071 0.000 2.092 173 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 173 R C 2.080 178.424 176.300 0.074 0.000 1.119 173 R CA 1.119 57.259 56.100 0.067 0.000 0.970 173 R CB -0.145 30.182 30.300 0.045 0.000 0.864 173 R HN 0.480 nan 8.270 nan 0.000 0.440 174 E N -0.020 120.226 120.200 0.077 0.000 2.110 174 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 174 E C 1.951 178.602 176.600 0.084 0.000 0.988 174 E CA 1.204 57.648 56.400 0.073 0.000 0.804 174 E CB 0.146 29.890 29.700 0.073 0.000 0.745 174 E HN 0.106 nan 8.360 nan 0.000 0.458 175 V N 0.931 120.921 119.914 0.126 0.000 2.302 175 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 175 V C 2.194 178.344 176.094 0.094 0.000 1.036 175 V CA 1.378 63.755 62.300 0.128 0.000 1.020 175 V CB -0.294 31.685 31.823 0.260 0.000 0.657 175 V HN 0.228 nan 8.190 nan 0.000 0.453 176 L N 0.150 121.454 121.223 0.136 0.000 2.179 176 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 176 L C 2.168 179.077 176.870 0.064 0.000 1.096 176 L CA 1.036 55.939 54.840 0.106 0.000 0.779 176 L CB -0.398 41.750 42.059 0.149 0.000 0.922 176 L HN 0.367 nan 8.230 nan 0.000 0.443 177 N N -0.938 117.798 118.700 0.060 0.000 2.439 177 N HA -0.049 4.691 4.740 -0.000 0.000 0.176 177 N C 0.821 176.351 175.510 0.033 0.000 1.029 177 N CA 0.792 53.868 53.050 0.042 0.000 0.886 177 N CB 0.173 38.684 38.487 0.040 0.000 1.057 177 N HN 0.203 nan 8.380 nan 0.000 0.437 178 D N -0.679 119.743 120.400 0.037 0.000 2.398 178 D HA 0.209 4.849 4.640 -0.000 0.000 0.210 178 D C 0.829 177.144 176.300 0.025 0.000 1.094 178 D CA 0.203 54.221 54.000 0.029 0.000 0.839 178 D CB 0.582 41.401 40.800 0.032 0.000 0.963 178 D HN 0.245 nan 8.370 nan 0.000 0.506 179 G N 1.209 110.024 108.800 0.025 0.000 2.160 179 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 179 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 179 G C 0.424 175.332 174.900 0.013 0.000 1.008 179 G CA 0.220 45.327 45.100 0.012 0.000 0.724 179 G HN 0.284 nan 8.290 nan 0.000 0.514 180 V N 0.777 120.709 119.914 0.029 0.000 2.637 180 V HA 0.224 4.344 4.120 -0.000 0.000 0.296 180 V C 1.130 177.242 176.094 0.030 0.000 1.046 180 V CA 0.077 62.399 62.300 0.035 0.000 1.066 180 V CB 1.159 33.014 31.823 0.054 0.000 0.968 180 V HN 0.371 nan 8.190 nan 0.000 0.483 181 K N 5.844 126.257 120.400 0.022 0.000 2.270 181 K HA 0.204 4.524 4.320 -0.000 0.000 0.276 181 K C -1.659 174.967 176.600 0.044 0.000 1.023 181 K CA -1.338 54.955 56.287 0.010 0.000 0.955 181 K CB 0.670 33.173 32.500 0.005 0.000 0.975 181 K HN 0.351 nan 8.250 nan 0.000 0.471 182 P HA -0.186 nan 4.420 nan 0.000 0.217 182 P C 0.632 177.988 177.300 0.094 0.000 1.148 182 P CA 1.173 64.340 63.100 0.112 0.000 0.828 182 P CB 0.175 31.956 31.700 0.135 0.000 0.783 183 C N -1.118 118.221 119.300 0.064 0.000 2.448 183 C HA -0.027 4.433 4.460 -0.000 0.000 0.280 183 C C 1.785 176.818 174.990 0.073 0.000 1.398 183 C CA 0.787 59.842 59.018 0.062 0.000 1.774 183 C CB -1.544 26.219 27.740 0.039 0.000 1.888 183 C HN 0.285 nan 8.230 nan 0.000 0.519 184 D N 0.492 120.934 120.400 0.070 0.000 2.339 184 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 184 D C 0.543 176.902 176.300 0.099 0.000 1.050 184 D CA 0.231 54.276 54.000 0.075 0.000 0.856 184 D CB -0.052 40.781 40.800 0.056 0.000 0.922 184 D HN 0.443 nan 8.370 nan 0.000 0.518 185 L N 0.884 122.171 121.223 0.108 0.000 2.456 185 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 185 L C 0.883 177.847 176.870 0.156 0.000 1.189 185 L CA 0.191 55.106 54.840 0.124 0.000 0.846 185 L CB 0.604 42.731 42.059 0.114 0.000 1.111 185 L HN 0.080 nan 8.230 nan 0.000 0.475 186 H N 2.763 121.868 119.070 0.058 0.000 2.488 186 H HA 0.577 5.133 4.556 -0.000 0.000 0.322 186 H C -0.964 174.390 175.328 0.044 0.000 1.078 186 H CA -0.702 55.377 56.048 0.051 0.000 1.260 186 H CB 1.518 31.300 29.762 0.033 0.000 1.425 186 H HN 0.712 nan 8.280 nan 0.000 0.471 187 A N 4.038 126.630 122.820 -0.380 0.000 2.340 187 A HA 0.335 4.655 4.320 -0.000 0.000 0.331 187 A C 0.249 177.539 177.584 -0.489 0.000 1.140 187 A CA -0.640 51.228 52.037 -0.283 0.000 0.801 187 A CB 1.146 20.099 19.000 -0.078 0.000 1.234 187 A HN 0.936 nan 8.150 nan 0.000 0.469 188 E N 1.281 121.246 120.200 -0.393 0.000 2.541 188 E HA 0.222 4.572 4.350 -0.000 0.000 0.219 188 E C 0.427 176.559 176.600 -0.779 0.000 0.922 188 E CA 0.296 56.358 56.400 -0.564 0.000 1.095 188 E CB 0.542 30.070 29.700 -0.287 0.000 1.112 188 E HN 0.720 nan 8.360 nan 0.000 0.516 189 I N 0.338 120.685 120.570 -0.373 0.000 3.623 189 I HA 0.091 4.261 4.170 -0.000 0.000 0.253 189 I C 0.558 176.713 176.117 0.064 0.000 1.144 189 I CA -0.111 61.093 61.300 -0.160 0.000 1.461 189 I CB 0.485 38.433 38.000 -0.086 0.000 1.575 189 I HN -0.101 nan 8.210 nan 0.000 0.445 190 L N 3.363 124.612 121.223 0.044 0.000 2.439 190 L HA 0.124 4.464 4.340 -0.000 0.000 0.269 190 L C -1.413 175.517 176.870 0.101 0.000 1.179 190 L CA -1.139 53.746 54.840 0.075 0.000 0.828 190 L CB 0.171 42.262 42.059 0.055 0.000 1.106 190 L HN 0.004 nan 8.230 nan 0.000 0.467 191 P HA -0.062 nan 4.420 nan 0.000 0.225 191 P C 0.202 177.527 177.300 0.041 0.000 1.156 191 P CA 0.617 63.759 63.100 0.070 0.000 0.787 191 P CB 0.598 32.353 31.700 0.092 0.000 0.802 192 S N -1.156 114.571 115.700 0.046 0.000 2.689 192 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 192 S C 1.233 175.882 174.600 0.082 0.000 1.176 192 S CA -0.291 57.928 58.200 0.032 0.000 1.014 192 S CB 0.540 63.735 63.200 -0.009 0.000 1.071 192 S HN 0.050 nan 8.310 nan 0.000 0.478 193 G N 3.035 111.881 108.800 0.076 0.000 2.475 193 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 193 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 193 G C 1.159 176.127 174.900 0.114 0.000 1.125 193 G CA 0.957 46.114 45.100 0.095 0.000 0.755 193 G HN 0.941 nan 8.290 nan 0.000 0.565 194 G N -1.052 107.778 108.800 0.050 0.000 3.042 194 G HA2 0.209 4.169 3.960 -0.000 0.000 0.212 194 G HA3 0.209 4.169 3.960 -0.000 0.000 0.212 194 G C 0.148 175.053 174.900 0.009 0.000 1.166 194 G CA 0.044 45.159 45.100 0.024 0.000 0.767 194 G HN 0.299 nan 8.290 nan 0.000 0.546 195 D N -0.293 120.098 120.400 -0.014 0.000 2.432 195 D HA 0.305 4.945 4.640 -0.000 0.000 0.258 195 D C 1.308 177.499 176.300 -0.182 0.000 1.146 195 D CA -0.483 53.473 54.000 -0.073 0.000 1.015 195 D CB 1.224 41.980 40.800 -0.074 0.000 1.107 195 D HN -0.063 nan 8.370 nan 0.000 0.529 196 K N 0.136 120.427 120.400 -0.181 0.000 2.116 196 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 196 K C 0.296 176.671 176.600 -0.375 0.000 1.052 196 K CA 0.819 56.994 56.287 -0.185 0.000 0.952 196 K CB 0.241 32.687 32.500 -0.091 0.000 0.729 196 K HN 0.146 nan 8.250 nan 0.000 0.446 197 K N 0.468 120.551 120.400 -0.528 0.000 2.259 197 K HA 0.337 4.657 4.320 -0.000 0.000 0.249 197 K C -1.205 174.773 176.600 -1.036 0.000 0.942 197 K CA -0.571 55.326 56.287 -0.649 0.000 0.816 197 K CB 1.863 34.094 32.500 -0.447 0.000 1.155 197 K HN 0.017 nan 8.250 nan 0.000 0.428 198 H N 0.630 119.365 119.070 -0.558 0.000 2.600 198 H HA 0.407 4.963 4.556 -0.000 0.000 0.357 198 H C -1.348 173.679 175.328 -0.502 0.000 1.106 198 H CA -0.658 55.104 56.048 -0.476 0.000 1.193 198 H CB 1.057 30.655 29.762 -0.273 0.000 1.594 198 H HN 0.370 nan 8.280 nan 0.000 0.526 199 Y N 0.881 121.226 120.300 0.075 0.000 2.536 199 Y HA 0.367 4.917 4.550 -0.000 0.000 0.347 199 Y C -2.443 173.477 175.900 0.033 0.000 1.000 199 Y CA -3.286 54.839 58.100 0.041 0.000 1.051 199 Y CB 1.015 39.496 38.460 0.034 0.000 1.259 199 Y HN 0.529 nan 8.280 nan 0.000 0.468 200 P HA 0.064 nan 4.420 nan 0.000 0.268 200 P C 0.384 177.751 177.300 0.113 0.000 1.205 200 P CA 0.165 63.342 63.100 0.128 0.000 0.771 200 P CB 0.956 32.731 31.700 0.125 0.000 0.858 201 I N 2.865 123.478 120.570 0.073 0.000 3.265 201 I HA 0.198 4.368 4.170 -0.000 0.000 0.282 201 I C 0.577 176.698 176.117 0.008 0.000 1.207 201 I CA 0.104 61.431 61.300 0.044 0.000 1.449 201 I CB -0.536 37.480 38.000 0.027 0.000 1.121 201 I HN 0.282 nan 8.210 nan 0.000 0.442 202 A N 0.447 123.268 122.820 0.001 0.000 2.561 202 A HA 0.143 4.463 4.320 -0.000 0.000 0.251 202 A C 0.187 177.793 177.584 0.037 0.000 1.062 202 A CA 0.156 52.139 52.037 -0.090 0.000 0.761 202 A CB -1.249 17.772 19.000 0.035 0.000 0.986 202 A HN 0.467 nan 8.150 nan 0.000 0.510 203 F N -0.082 119.891 119.950 0.038 0.000 3.093 203 F HA -0.207 4.320 4.527 0.000 0.000 0.287 203 F C 0.474 176.292 175.800 0.029 0.000 0.882 203 F CA 1.419 59.440 58.000 0.033 0.000 1.063 203 F CB -1.915 37.102 39.000 0.028 0.000 1.097 203 F HN 0.768 nan 8.300 nan 0.000 0.604 204 N N 0.187 118.948 118.700 0.102 0.000 2.571 204 N HA 0.845 5.585 4.740 -0.000 0.000 0.273 204 N C -1.305 174.231 175.510 0.043 0.000 1.340 204 N CA -0.252 52.843 53.050 0.076 0.000 0.789 204 N CB 1.997 40.527 38.487 0.071 0.000 1.514 204 N HN 0.154 nan 8.380 nan 0.000 0.499 205 A N 1.661 124.497 122.820 0.027 0.000 2.457 205 A HA 0.558 4.877 4.320 -0.000 0.000 0.283 205 A C -1.361 176.219 177.584 -0.005 0.000 1.166 205 A CA -0.487 51.554 52.037 0.006 0.000 0.740 205 A CB 0.045 19.041 19.000 -0.006 0.000 1.181 205 A HN 0.525 nan 8.150 nan 0.000 0.446 206 L N 4.691 125.917 121.223 0.005 0.000 2.255 206 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 206 L C -1.774 175.096 176.870 0.001 0.000 1.046 206 L CA -1.737 53.116 54.840 0.021 0.000 0.816 206 L CB 1.851 43.952 42.059 0.070 0.000 1.197 206 L HN 0.498 nan 8.230 nan 0.000 0.427 207 P HA 0.024 nan 4.420 nan 0.000 0.220 207 P C -0.698 176.606 177.300 0.008 0.000 1.778 207 P CA 0.062 63.154 63.100 -0.013 0.000 0.912 207 P CB 0.203 31.899 31.700 -0.006 0.000 1.861 208 Q N 1.249 121.037 119.800 -0.019 0.000 2.313 208 Q HA 0.442 4.782 4.340 -0.000 0.000 0.255 208 Q C -1.755 174.190 176.000 -0.090 0.000 0.944 208 Q CA -0.505 55.241 55.803 -0.095 0.000 0.881 208 Q CB 1.796 30.527 28.738 -0.012 0.000 1.375 208 Q HN 0.165 nan 8.270 nan 0.000 0.422 209 I N 3.372 123.860 120.570 -0.137 0.000 2.533 209 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 209 I C -0.134 175.923 176.117 -0.101 0.000 1.056 209 I CA -0.503 60.744 61.300 -0.089 0.000 1.057 209 I CB 1.841 39.797 38.000 -0.073 0.000 1.240 209 I HN 0.814 nan 8.210 nan 0.000 0.423 210 D N 2.018 122.381 120.400 -0.063 0.000 4.556 210 D HA -0.173 4.467 4.640 -0.000 0.000 0.303 210 D C -0.779 175.471 176.300 -0.084 0.000 2.368 210 D CA 0.986 54.957 54.000 -0.049 0.000 1.145 210 D CB 0.267 41.071 40.800 0.007 0.000 1.097 210 D HN 0.365 nan 8.370 nan 0.000 1.280 211 V N -1.663 118.244 119.914 -0.012 0.000 3.109 211 V HA 0.716 4.836 4.120 -0.000 0.000 0.317 211 V C 0.610 176.763 176.094 0.098 0.000 1.074 211 V CA -0.735 61.591 62.300 0.044 0.000 1.033 211 V CB 0.810 32.691 31.823 0.096 0.000 1.111 211 V HN 0.373 nan 8.190 nan 0.000 0.458 212 F N 1.379 121.438 119.950 0.180 0.000 2.389 212 F HA 0.538 5.064 4.527 -0.000 0.000 0.337 212 F C 1.291 177.157 175.800 0.110 0.000 1.112 212 F CA 0.497 58.572 58.000 0.124 0.000 1.192 212 F CB 1.490 40.527 39.000 0.063 0.000 1.185 212 F HN 0.925 nan 8.300 nan 0.000 0.552 213 T N -2.206 112.421 114.554 0.122 0.000 2.884 213 T HA 0.219 4.569 4.350 -0.000 0.000 0.277 213 T C 0.611 175.342 174.700 0.052 0.000 0.976 213 T CA -0.828 61.220 62.100 -0.086 0.000 0.956 213 T CB 0.977 69.628 68.868 -0.362 0.000 1.113 213 T HN 0.456 nan 8.240 nan 0.000 0.554 214 D N 0.143 120.546 120.400 0.005 0.000 2.312 214 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 214 D C 1.568 177.891 176.300 0.039 0.000 0.964 214 D CA 0.939 54.955 54.000 0.027 0.000 0.877 214 D CB -0.375 40.431 40.800 0.010 0.000 0.924 214 D HN 0.848 nan 8.370 nan 0.000 0.515 215 N N -0.061 118.675 118.700 0.059 0.000 2.268 215 N HA -0.058 4.682 4.740 -0.000 0.000 0.204 215 N C -0.423 175.202 175.510 0.192 0.000 1.124 215 N CA -0.061 53.054 53.050 0.108 0.000 0.838 215 N CB 0.439 38.980 38.487 0.091 0.000 0.994 215 N HN -0.299 nan 8.380 nan 0.000 0.489 216 D N -1.311 119.188 120.400 0.165 0.000 2.946 216 D HA -0.205 4.435 4.640 -0.000 0.000 0.202 216 D C -0.888 175.546 176.300 0.222 0.000 1.068 216 D CA 1.016 55.107 54.000 0.152 0.000 1.011 216 D CB -1.577 39.228 40.800 0.010 0.000 1.105 216 D HN 0.499 nan 8.370 nan 0.000 0.425 217 Y N 0.775 121.152 120.300 0.130 0.000 2.307 217 Y HA 0.353 4.903 4.550 -0.000 0.000 0.324 217 Y C 1.818 177.742 175.900 0.039 0.000 1.238 217 Y CA -0.040 58.110 58.100 0.084 0.000 1.280 217 Y CB 0.898 39.359 38.460 0.002 0.000 1.248 217 Y HN -0.117 nan 8.280 nan 0.000 0.508 218 T N -1.866 112.707 114.554 0.032 0.000 2.849 218 T HA 0.076 4.426 4.350 -0.000 0.000 0.284 218 T C 0.671 175.351 174.700 -0.034 0.000 1.004 218 T CA -0.330 61.666 62.100 -0.172 0.000 1.021 218 T CB 0.442 69.082 68.868 -0.379 0.000 1.013 218 T HN 0.610 nan 8.240 nan 0.000 0.527 219 Y N 0.094 120.350 120.300 -0.073 0.000 2.207 219 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 219 Y C 2.776 178.658 175.900 -0.030 0.000 1.156 219 Y CA 1.924 60.005 58.100 -0.031 0.000 1.182 219 Y CB -0.291 38.151 38.460 -0.031 0.000 0.979 219 Y HN 0.836 nan 8.280 nan 0.000 0.521 220 E N 0.494 120.752 120.200 0.096 0.000 2.077 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 220 E C 1.804 178.424 176.600 0.033 0.000 0.989 220 E CA 1.769 58.194 56.400 0.042 0.000 0.800 220 E CB -0.056 29.639 29.700 -0.007 0.000 0.746 220 E HN 0.510 nan 8.360 nan 0.000 0.452 221 E N -0.708 119.515 120.200 0.038 0.000 2.072 221 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 221 E C 1.915 178.540 176.600 0.041 0.000 0.985 221 E CA 1.257 57.706 56.400 0.081 0.000 0.801 221 E CB -0.069 29.753 29.700 0.203 0.000 0.750 221 E HN 0.291 nan 8.360 nan 0.000 0.452 222 M N 0.663 120.265 119.600 0.003 0.000 2.296 222 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 222 M C 1.783 178.061 176.300 -0.036 0.000 1.064 222 M CA 1.319 56.577 55.300 -0.070 0.000 1.109 222 M CB -0.504 32.019 32.600 -0.129 0.000 1.396 222 M HN -0.004 nan 8.290 nan 0.000 0.430 223 K N -0.158 120.248 120.400 0.009 0.000 2.057 223 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 223 K C 2.046 178.652 176.600 0.010 0.000 1.050 223 K CA 1.121 57.422 56.287 0.023 0.000 0.935 223 K CB -0.098 32.433 32.500 0.053 0.000 0.715 223 K HN 0.309 nan 8.250 nan 0.000 0.439 224 M N 0.210 119.817 119.600 0.011 0.000 2.159 224 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 224 M C 2.134 178.430 176.300 -0.006 0.000 1.063 224 M CA 1.552 56.858 55.300 0.009 0.000 1.110 224 M CB -0.534 32.076 32.600 0.017 0.000 1.374 224 M HN 0.140 nan 8.290 nan 0.000 0.411 225 T N 0.740 115.279 114.554 -0.025 0.000 2.643 225 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 225 T C 1.811 176.487 174.700 -0.041 0.000 1.045 225 T CA 1.315 63.387 62.100 -0.048 0.000 1.155 225 T CB -0.117 68.692 68.868 -0.099 0.000 0.863 225 T HN 0.379 nan 8.240 nan 0.000 0.420 226 K N 0.738 121.114 120.400 -0.041 0.000 2.167 226 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 226 K C 2.398 178.986 176.600 -0.020 0.000 1.052 226 K CA 0.874 57.140 56.287 -0.035 0.000 0.956 226 K CB -0.011 32.466 32.500 -0.038 0.000 0.735 226 K HN 0.424 nan 8.250 nan 0.000 0.451 227 E N 0.354 120.548 120.200 -0.011 0.000 2.107 227 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 227 E C 1.890 178.488 176.600 -0.004 0.000 0.982 227 E CA 1.189 57.587 56.400 -0.004 0.000 0.809 227 E CB -0.011 29.692 29.700 0.006 0.000 0.756 227 E HN 0.184 nan 8.360 nan 0.000 0.459 228 T N 1.355 115.905 114.554 -0.006 0.000 2.684 228 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 228 T C 1.693 176.389 174.700 -0.007 0.000 1.036 228 T CA 1.346 63.443 62.100 -0.006 0.000 1.148 228 T CB -0.123 68.740 68.868 -0.008 0.000 0.863 228 T HN 0.098 nan 8.240 nan 0.000 0.436 229 K N 0.627 121.020 120.400 -0.012 0.000 2.097 229 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 229 K C 2.367 178.964 176.600 -0.006 0.000 1.049 229 K CA 1.159 57.439 56.287 -0.012 0.000 0.933 229 K CB -0.077 32.411 32.500 -0.019 0.000 0.717 229 K HN 0.255 nan 8.250 nan 0.000 0.442 230 K N 1.078 121.474 120.400 -0.006 0.000 2.098 230 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 230 K C 1.961 178.562 176.600 0.000 0.000 1.051 230 K CA 0.656 56.941 56.287 -0.003 0.000 0.957 230 K CB 0.099 32.595 32.500 -0.007 0.000 0.738 230 K HN -0.019 nan 8.250 nan 0.000 0.447 231 I N 0.718 121.286 120.570 -0.003 0.000 2.252 231 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 231 I C 2.247 178.369 176.117 0.008 0.000 1.102 231 I CA 1.306 62.602 61.300 -0.007 0.000 1.385 231 I CB -0.033 37.964 38.000 -0.006 0.000 1.064 231 I HN 0.204 nan 8.210 nan 0.000 0.414 232 M N -0.345 119.263 119.600 0.013 0.000 2.556 232 M HA 0.019 4.499 4.480 -0.000 0.000 0.245 232 M C -0.150 176.170 176.300 0.032 0.000 1.128 232 M CA 0.543 55.857 55.300 0.023 0.000 1.069 232 M CB 0.117 32.722 32.600 0.008 0.000 1.469 232 M HN 0.081 nan 8.290 nan 0.000 0.494 233 E N 1.628 121.846 120.200 0.029 0.000 2.271 233 E HA -0.216 4.134 4.350 -0.000 0.000 0.223 233 E C -0.551 176.059 176.600 0.016 0.000 1.223 233 E CA 0.324 56.743 56.400 0.031 0.000 0.704 233 E CB -1.507 28.231 29.700 0.063 0.000 1.194 233 E HN 0.328 nan 8.360 nan 0.000 0.375 234 D N -0.051 120.353 120.400 0.006 0.000 2.354 234 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 234 D C -0.156 176.141 176.300 -0.006 0.000 1.361 234 D CA -0.532 53.468 54.000 -0.000 0.000 0.992 234 D CB 0.978 41.778 40.800 -0.001 0.000 1.409 234 D HN -0.136 nan 8.370 nan 0.000 0.573 235 D N 0.790 121.184 120.400 -0.009 0.000 2.348 235 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 235 D C 1.556 177.847 176.300 -0.015 0.000 0.970 235 D CA 0.493 54.485 54.000 -0.014 0.000 0.889 235 D CB 0.349 41.140 40.800 -0.015 0.000 0.912 235 D HN 0.246 nan 8.370 nan 0.000 0.524 236 S N -0.366 115.327 115.700 -0.011 0.000 2.515 236 S HA 0.053 4.522 4.470 -0.000 0.000 0.231 236 S C 0.849 175.443 174.600 -0.011 0.000 0.987 236 S CA -0.162 58.032 58.200 -0.010 0.000 0.936 236 S CB -0.109 63.087 63.200 -0.007 0.000 0.766 236 S HN 0.154 nan 8.310 nan 0.000 0.528 237 I N 2.777 123.340 120.570 -0.013 0.000 2.421 237 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 237 I C 0.516 176.623 176.117 -0.017 0.000 1.089 237 I CA -0.593 60.698 61.300 -0.014 0.000 1.354 237 I CB 0.605 38.596 38.000 -0.015 0.000 1.413 237 I HN 0.138 nan 8.210 nan 0.000 0.513 238 A N 7.352 130.164 122.820 -0.013 0.000 2.451 238 A HA 0.513 4.833 4.320 -0.000 0.000 0.266 238 A C -0.200 177.378 177.584 -0.009 0.000 1.119 238 A CA -0.167 51.862 52.037 -0.012 0.000 0.786 238 A CB 0.221 19.221 19.000 0.001 0.000 1.061 238 A HN 0.522 nan 8.150 nan 0.000 0.503 239 V N 2.851 122.753 119.914 -0.020 0.000 2.525 239 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 239 V C -0.026 176.055 176.094 -0.021 0.000 1.034 239 V CA -0.390 61.903 62.300 -0.010 0.000 0.863 239 V CB 1.815 33.627 31.823 -0.017 0.000 0.999 239 V HN 0.868 nan 8.190 nan 0.000 0.423 240 S N 2.801 118.518 115.700 0.029 0.000 2.521 240 S HA 0.919 5.389 4.470 -0.000 0.000 0.295 240 S C -0.294 174.387 174.600 0.136 0.000 1.098 240 S CA -0.399 57.845 58.200 0.073 0.000 0.999 240 S CB 1.958 65.237 63.200 0.131 0.000 1.034 240 S HN 1.135 nan 8.310 nan 0.000 0.483 241 A N 1.955 124.898 122.820 0.206 0.000 2.435 241 A HA 0.824 5.144 4.320 -0.000 0.000 0.304 241 A C -0.721 176.962 177.584 0.164 0.000 1.064 241 A CA -0.705 51.425 52.037 0.155 0.000 0.727 241 A CB 1.503 20.562 19.000 0.098 0.000 1.284 241 A HN 0.571 nan 8.150 nan 0.000 0.415 242 T N 1.421 116.019 114.554 0.074 0.000 2.833 242 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 242 T C -0.810 173.877 174.700 -0.023 0.000 1.015 242 T CA -0.134 61.972 62.100 0.010 0.000 0.963 242 T CB 0.260 69.120 68.868 -0.013 0.000 0.955 242 T HN 0.666 nan 8.240 nan 0.000 0.449 243 C N 4.105 123.380 119.300 -0.041 0.000 2.281 243 C HA 0.771 5.231 4.460 -0.000 0.000 0.325 243 C C 0.194 175.127 174.990 -0.095 0.000 1.282 243 C CA -0.772 58.204 59.018 -0.071 0.000 1.640 243 C CB -0.164 27.538 27.740 -0.064 0.000 2.288 243 C HN 0.678 nan 8.230 nan 0.000 0.507 244 V N 3.817 123.657 119.914 -0.123 0.000 2.588 244 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 244 V C -0.178 175.858 176.094 -0.097 0.000 1.042 244 V CA -0.694 61.533 62.300 -0.122 0.000 0.877 244 V CB 1.864 33.571 31.823 -0.194 0.000 0.996 244 V HN 0.768 nan 8.190 nan 0.000 0.425 245 R N 4.036 124.504 120.500 -0.053 0.000 2.297 245 R HA 0.736 5.076 4.340 -0.000 0.000 0.308 245 R C -0.547 175.755 176.300 0.004 0.000 1.029 245 R CA -0.178 55.912 56.100 -0.017 0.000 0.929 245 R CB 0.772 31.075 30.300 0.004 0.000 1.046 245 R HN 0.821 nan 8.270 nan 0.000 0.461 246 I N 0.311 120.902 120.570 0.035 0.000 3.108 246 I HA 0.653 4.823 4.170 -0.000 0.000 0.312 246 I C -2.205 173.936 176.117 0.040 0.000 1.095 246 I CA -3.319 58.011 61.300 0.050 0.000 1.000 246 I CB 2.701 40.766 38.000 0.107 0.000 1.229 246 I HN 0.454 nan 8.210 nan 0.000 0.454 247 P HA 0.237 nan 4.420 nan 0.000 0.230 247 P C -0.919 176.375 177.300 -0.009 0.000 1.791 247 P CA 0.076 63.154 63.100 -0.036 0.000 1.020 247 P CB -0.033 31.586 31.700 -0.135 0.000 1.977 248 V N 2.806 122.739 119.914 0.032 0.000 2.588 248 V HA 0.219 4.339 4.120 -0.000 0.000 0.304 248 V C 1.419 177.540 176.094 0.046 0.000 1.042 248 V CA -0.501 61.828 62.300 0.048 0.000 0.877 248 V CB 2.326 34.205 31.823 0.093 0.000 0.996 248 V HN 0.210 nan 8.190 nan 0.000 0.425 249 L N 1.746 122.987 121.223 0.029 0.000 2.095 249 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 249 L C 0.856 177.744 176.870 0.029 0.000 1.080 249 L CA 1.195 56.050 54.840 0.025 0.000 0.759 249 L CB 0.054 42.120 42.059 0.011 0.000 0.914 249 L HN 0.608 nan 8.230 nan 0.000 0.439 250 S N -1.483 114.232 115.700 0.025 0.000 2.549 250 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 250 S C -0.947 173.658 174.600 0.008 0.000 1.109 250 S CA -0.196 58.006 58.200 0.003 0.000 0.905 250 S CB 2.137 65.334 63.200 -0.006 0.000 1.081 250 S HN 0.352 nan 8.310 nan 0.000 0.477 251 A N 2.232 125.026 122.820 -0.044 0.000 2.435 251 A HA -0.045 4.275 4.320 -0.000 0.000 0.686 251 A C -0.743 176.876 177.584 0.059 0.000 0.138 251 A CA -0.409 51.609 52.037 -0.031 0.000 0.026 251 A CB -1.862 17.150 19.000 0.021 0.000 3.973 251 A HN 0.931 nan 8.150 nan 0.000 0.548 252 H N 1.117 120.203 119.070 0.025 0.000 2.525 252 H HA 0.628 5.184 4.556 -0.000 0.000 0.339 252 H C 0.567 175.850 175.328 -0.075 0.000 1.109 252 H CA 0.180 56.231 56.048 0.004 0.000 1.352 252 H CB 1.281 31.047 29.762 0.007 0.000 1.461 252 H HN 0.735 nan 8.280 nan 0.000 0.533 253 S N 1.878 117.581 115.700 0.005 0.000 2.536 253 S HA 0.340 4.810 4.470 -0.000 0.000 0.298 253 S C -0.601 173.754 174.600 -0.410 0.000 1.083 253 S CA -0.995 56.955 58.200 -0.417 0.000 0.995 253 S CB 1.926 64.818 63.200 -0.513 0.000 1.058 253 S HN 0.612 nan 8.310 nan 0.000 0.488 254 E N 0.847 120.606 120.200 -0.736 0.000 2.278 254 E HA 0.306 4.656 4.350 -0.000 0.000 0.272 254 E C -1.417 175.049 176.600 -0.223 0.000 0.890 254 E CA -0.377 55.862 56.400 -0.269 0.000 0.770 254 E CB 2.022 31.653 29.700 -0.115 0.000 1.212 254 E HN 0.432 nan 8.360 nan 0.000 0.415 255 S N 2.540 118.372 115.700 0.220 0.000 2.416 255 S HA 0.306 4.776 4.470 -0.000 0.000 0.287 255 S C -0.530 174.230 174.600 0.267 0.000 1.139 255 S CA -0.488 57.957 58.200 0.408 0.000 1.058 255 S CB 0.141 63.673 63.200 0.554 0.000 0.967 255 S HN 0.278 nan 8.310 nan 0.000 0.495 256 V N 6.942 126.988 119.914 0.220 0.000 2.417 256 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 256 V C -0.758 175.423 176.094 0.146 0.000 1.024 256 V CA -0.836 61.552 62.300 0.146 0.000 0.861 256 V CB 1.165 33.033 31.823 0.077 0.000 0.985 256 V HN 0.844 nan 8.190 nan 0.000 0.436 257 Y N 6.768 127.041 120.300 -0.044 0.000 2.352 257 Y HA 0.794 5.344 4.550 -0.000 0.000 0.339 257 Y C -0.276 175.546 175.900 -0.131 0.000 0.992 257 Y CA -1.119 56.854 58.100 -0.212 0.000 1.100 257 Y CB 1.511 39.801 38.460 -0.283 0.000 1.192 257 Y HN 0.686 nan 8.280 nan 0.000 0.458 258 I N 1.788 121.862 120.570 -0.827 0.000 2.785 258 I HA 0.684 4.854 4.170 -0.000 0.000 0.302 258 I C -1.432 174.163 176.117 -0.870 0.000 1.069 258 I CA -1.046 59.867 61.300 -0.645 0.000 1.045 258 I CB 2.655 40.475 38.000 -0.299 0.000 1.236 258 I HN 0.587 nan 8.210 nan 0.000 0.429 259 E N 3.074 122.984 120.200 -0.483 0.000 2.176 259 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 259 E C -0.637 175.874 176.600 -0.148 0.000 0.893 259 E CA -0.743 55.487 56.400 -0.283 0.000 0.761 259 E CB 2.166 31.780 29.700 -0.144 0.000 1.133 259 E HN 0.797 nan 8.360 nan 0.000 0.409 260 T N -0.119 114.371 114.554 -0.107 0.000 2.847 260 T HA 0.251 4.601 4.350 -0.000 0.000 0.279 260 T C 0.938 175.640 174.700 0.004 0.000 0.984 260 T CA -0.642 61.443 62.100 -0.025 0.000 0.988 260 T CB 1.354 70.226 68.868 0.006 0.000 1.040 260 T HN 0.328 nan 8.240 nan 0.000 0.528 261 K N 0.018 120.445 120.400 0.044 0.000 2.186 261 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 261 K C 0.173 176.809 176.600 0.060 0.000 1.052 261 K CA 0.855 57.167 56.287 0.042 0.000 0.965 261 K CB 0.130 32.654 32.500 0.041 0.000 0.746 261 K HN 0.594 nan 8.250 nan 0.000 0.457 262 E N -0.121 120.144 120.200 0.108 0.000 2.312 262 E HA 0.212 4.562 4.350 -0.000 0.000 0.267 262 E C -1.234 175.413 176.600 0.078 0.000 0.894 262 E CA -0.663 55.811 56.400 0.123 0.000 0.773 262 E CB 2.295 32.117 29.700 0.203 0.000 1.241 262 E HN -0.241 nan 8.360 nan 0.000 0.432 263 V N 1.731 121.656 119.914 0.018 0.000 2.540 263 V HA 0.276 4.396 4.120 -0.000 0.000 0.297 263 V C -0.004 175.922 176.094 -0.281 0.000 1.024 263 V CA 0.198 62.442 62.300 -0.092 0.000 1.105 263 V CB 0.320 32.109 31.823 -0.056 0.000 0.938 263 V HN 0.731 nan 8.190 nan 0.000 0.482 264 A N 8.177 130.660 122.820 -0.563 0.000 2.273 264 A HA 0.718 5.038 4.320 -0.000 0.000 0.320 264 A C -2.372 174.754 177.584 -0.764 0.000 1.358 264 A CA -1.739 49.522 52.037 -1.294 0.000 0.910 264 A CB 0.389 18.471 19.000 -1.530 0.000 1.159 264 A HN 0.679 nan 8.150 nan 0.000 0.526 265 P HA 0.011 nan 4.420 nan 0.000 0.264 265 P C 1.006 178.147 177.300 -0.265 0.000 1.193 265 P CA -0.270 62.675 63.100 -0.259 0.000 0.763 265 P CB 0.480 32.118 31.700 -0.103 0.000 0.810 266 I N 2.450 122.923 120.570 -0.162 0.000 2.226 266 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 266 I C 1.994 178.077 176.117 -0.056 0.000 1.100 266 I CA 1.614 62.846 61.300 -0.113 0.000 1.374 266 I CB -1.072 36.894 38.000 -0.056 0.000 1.057 266 I HN 0.555 nan 8.210 nan 0.000 0.413 267 E N 0.753 120.937 120.200 -0.026 0.000 2.085 267 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 267 E C 2.036 178.663 176.600 0.045 0.000 0.994 267 E CA 1.438 57.848 56.400 0.017 0.000 0.801 267 E CB 0.084 29.799 29.700 0.025 0.000 0.743 267 E HN 0.537 nan 8.360 nan 0.000 0.453 268 E N -0.312 119.916 120.200 0.047 0.000 2.152 268 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 268 E C 2.153 178.890 176.600 0.229 0.000 0.983 268 E CA 0.729 57.231 56.400 0.170 0.000 0.818 268 E CB 0.209 30.082 29.700 0.289 0.000 0.758 268 E HN 0.105 nan 8.360 nan 0.000 0.467 269 V N 1.730 121.644 119.914 0.001 0.000 2.307 269 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 269 V C 2.109 178.263 176.094 0.101 0.000 1.045 269 V CA 1.748 64.063 62.300 0.025 0.000 1.024 269 V CB -0.350 31.375 31.823 -0.163 0.000 0.651 269 V HN 0.176 nan 8.190 nan 0.000 0.449 270 K N 0.268 120.709 120.400 0.068 0.000 2.032 270 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 270 K C 2.295 178.959 176.600 0.106 0.000 1.048 270 K CA 1.627 57.964 56.287 0.083 0.000 0.927 270 K CB -0.455 32.087 32.500 0.069 0.000 0.712 270 K HN 0.481 nan 8.250 nan 0.000 0.441 271 A N 1.353 124.243 122.820 0.117 0.000 1.898 271 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 271 A C 2.361 180.028 177.584 0.138 0.000 1.181 271 A CA 1.784 53.892 52.037 0.120 0.000 0.620 271 A CB -0.692 18.378 19.000 0.117 0.000 0.819 271 A HN 0.340 nan 8.150 nan 0.000 0.442 272 A N -0.170 122.757 122.820 0.179 0.000 1.902 272 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 272 A C 2.114 179.796 177.584 0.163 0.000 1.181 272 A CA 1.522 53.663 52.037 0.173 0.000 0.623 272 A CB -0.569 18.565 19.000 0.223 0.000 0.818 272 A HN 0.491 nan 8.150 nan 0.000 0.443 273 I N -0.368 120.287 120.570 0.142 0.000 2.252 273 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 273 I C 2.944 179.157 176.117 0.161 0.000 1.102 273 I CA 0.975 62.354 61.300 0.130 0.000 1.385 273 I CB -0.252 37.806 38.000 0.097 0.000 1.064 273 I HN 0.350 nan 8.210 nan 0.000 0.414 274 A N 0.563 123.462 122.820 0.132 0.000 1.933 274 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 274 A C 2.408 180.060 177.584 0.112 0.000 1.175 274 A CA 1.828 53.931 52.037 0.111 0.000 0.628 274 A CB -0.700 18.357 19.000 0.095 0.000 0.814 274 A HN 0.435 nan 8.150 nan 0.000 0.444 275 A N -1.967 120.932 122.820 0.132 0.000 2.169 275 A HA 0.324 4.644 4.320 -0.000 0.000 0.212 275 A C 0.631 178.299 177.584 0.141 0.000 1.153 275 A CA -0.107 52.000 52.037 0.115 0.000 0.756 275 A CB -0.367 18.697 19.000 0.108 0.000 0.813 275 A HN 0.424 nan 8.150 nan 0.000 0.471 276 F N 1.476 121.441 119.950 0.025 0.000 2.427 276 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 276 F C -2.344 173.465 175.800 0.014 0.000 1.100 276 F CA -2.925 55.087 58.000 0.020 0.000 1.191 276 F CB 0.756 39.771 39.000 0.025 0.000 1.128 276 F HN -0.061 nan 8.300 nan 0.000 0.533 277 P HA 0.199 nan 4.420 nan 0.000 0.264 277 P C 0.443 177.598 177.300 -0.240 0.000 1.193 277 P CA 1.157 64.039 63.100 -0.363 0.000 0.763 277 P CB 0.578 32.028 31.700 -0.416 0.000 0.810 278 G N 1.786 110.549 108.800 -0.062 0.000 2.217 278 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.246 278 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.246 278 G C 0.284 175.192 174.900 0.014 0.000 0.990 278 G CA 0.032 45.145 45.100 0.021 0.000 0.627 278 G HN 0.883 nan 8.290 nan 0.000 0.522 279 A N -0.268 122.590 122.820 0.063 0.000 2.317 279 A HA 0.833 5.153 4.320 -0.000 0.000 0.327 279 A C -0.363 177.200 177.584 -0.034 0.000 1.178 279 A CA -0.210 51.851 52.037 0.040 0.000 0.817 279 A CB 2.138 21.255 19.000 0.195 0.000 1.189 279 A HN 1.136 nan 8.150 nan 0.000 0.489 280 V N 3.235 123.068 119.914 -0.136 0.000 2.444 280 V HA 0.281 4.401 4.120 -0.000 0.000 0.294 280 V C -0.505 175.631 176.094 0.069 0.000 1.022 280 V CA -0.502 61.753 62.300 -0.075 0.000 0.850 280 V CB 1.413 33.095 31.823 -0.235 0.000 0.992 280 V HN 0.847 nan 8.190 nan 0.000 0.426 281 L N 4.748 126.036 121.223 0.109 0.000 2.369 281 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 281 L C 0.285 177.261 176.870 0.177 0.000 1.108 281 L CA 0.821 55.745 54.840 0.141 0.000 0.852 281 L CB 0.440 42.568 42.059 0.116 0.000 1.169 281 L HN 0.774 nan 8.230 nan 0.000 0.452 282 E N 3.720 124.051 120.200 0.218 0.000 2.683 282 E HA 0.252 4.602 4.350 -0.000 0.000 0.224 282 E C -1.466 175.239 176.600 0.175 0.000 1.046 282 E CA -0.174 56.348 56.400 0.203 0.000 0.811 282 E CB 0.352 30.208 29.700 0.260 0.000 1.296 282 E HN 0.525 nan 8.360 nan 0.000 0.421 283 D N 2.824 123.305 120.400 0.134 0.000 2.337 283 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 283 D C -1.764 174.593 176.300 0.095 0.000 1.331 283 D CA -0.371 53.707 54.000 0.129 0.000 0.967 283 D CB 0.892 41.772 40.800 0.133 0.000 1.382 283 D HN 0.261 nan 8.370 nan 0.000 0.549 284 D N 3.109 123.556 120.400 0.078 0.000 2.527 284 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 284 D C 1.348 177.669 176.300 0.037 0.000 1.285 284 D CA -0.440 53.601 54.000 0.067 0.000 0.886 284 D CB 0.874 41.736 40.800 0.103 0.000 1.402 284 D HN 0.094 nan 8.370 nan 0.000 0.528 285 V N 1.222 121.157 119.914 0.035 0.000 2.759 285 V HA 0.023 4.143 4.120 -0.000 0.000 0.256 285 V C 2.137 178.208 176.094 -0.038 0.000 1.080 285 V CA 1.644 63.965 62.300 0.036 0.000 1.101 285 V CB -0.765 31.090 31.823 0.053 0.000 0.698 285 V HN 0.380 nan 8.190 nan 0.000 0.477 286 A N -0.133 122.618 122.820 -0.116 0.000 1.972 286 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 286 A C 1.863 179.176 177.584 -0.451 0.000 1.169 286 A CA 1.808 53.675 52.037 -0.282 0.000 0.635 286 A CB -0.782 17.998 19.000 -0.366 0.000 0.810 286 A HN 0.793 nan 8.150 nan 0.000 0.446 287 H N -0.997 118.059 119.070 -0.023 0.000 2.469 287 H HA 0.256 4.812 4.556 -0.000 0.000 0.286 287 H C -0.295 174.977 175.328 -0.094 0.000 1.106 287 H CA 0.149 56.170 56.048 -0.046 0.000 1.055 287 H CB -0.190 29.546 29.762 -0.043 0.000 1.618 287 H HN 0.659 nan 8.280 nan 0.000 0.559 288 Q N 0.709 120.489 119.800 -0.034 0.000 2.435 288 Q HA -0.156 4.184 4.340 -0.000 0.000 0.312 288 Q C -0.451 175.239 176.000 -0.516 0.000 1.333 288 Q CA 0.382 56.102 55.803 -0.139 0.000 0.883 288 Q CB -0.968 27.725 28.738 -0.074 0.000 1.170 288 Q HN 0.350 nan 8.270 nan 0.000 0.443 289 I N 1.662 122.037 120.570 -0.326 0.000 2.304 289 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 289 I C 0.045 176.014 176.117 -0.247 0.000 1.018 289 I CA -0.256 60.837 61.300 -0.344 0.000 1.260 289 I CB -0.056 37.892 38.000 -0.087 0.000 1.390 289 I HN 0.141 nan 8.210 nan 0.000 0.475 290 Y N 4.745 125.078 120.300 0.055 0.000 2.624 290 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 290 Y C -3.077 172.906 175.900 0.138 0.000 1.155 290 Y CA -3.493 54.664 58.100 0.096 0.000 1.046 290 Y CB 0.167 38.643 38.460 0.026 0.000 1.316 290 Y HN 0.279 nan 8.280 nan 0.000 0.457 291 P HA 0.169 nan 4.420 nan 0.000 0.266 291 P C -1.214 176.353 177.300 0.446 0.000 1.195 291 P CA 0.212 63.536 63.100 0.373 0.000 0.768 291 P CB 0.482 32.423 31.700 0.401 0.000 0.838 292 Q N 1.082 121.005 119.800 0.205 0.000 2.305 292 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 292 Q C 0.734 176.781 176.000 0.078 0.000 1.046 292 Q CA -0.750 55.174 55.803 0.202 0.000 0.798 292 Q CB 2.172 30.994 28.738 0.141 0.000 1.286 292 Q HN 0.367 nan 8.270 nan 0.000 0.435 293 A N 3.059 125.948 122.820 0.115 0.000 1.903 293 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 293 A C 1.761 179.359 177.584 0.023 0.000 1.191 293 A CA 2.297 54.374 52.037 0.066 0.000 0.638 293 A CB -0.921 18.136 19.000 0.094 0.000 0.823 293 A HN 0.874 nan 8.150 nan 0.000 0.451 294 I N -3.212 117.373 120.570 0.026 0.000 2.493 294 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 294 I C 1.464 177.560 176.117 -0.035 0.000 1.160 294 I CA 1.926 63.228 61.300 0.003 0.000 1.445 294 I CB -0.494 37.514 38.000 0.014 0.000 1.086 294 I HN 0.104 nan 8.210 nan 0.000 0.433 295 N N 1.837 120.490 118.700 -0.077 0.000 2.415 295 N HA 0.103 4.843 4.740 -0.000 0.000 0.176 295 N C 1.930 177.296 175.510 -0.239 0.000 1.042 295 N CA 1.308 54.263 53.050 -0.158 0.000 0.902 295 N CB 0.053 38.410 38.487 -0.216 0.000 0.986 295 N HN 0.531 nan 8.380 nan 0.000 0.447 296 A N 0.686 123.376 122.820 -0.216 0.000 2.016 296 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 296 A C 0.966 178.569 177.584 0.031 0.000 1.162 296 A CA 0.095 52.060 52.037 -0.119 0.000 0.662 296 A CB -0.210 18.805 19.000 0.026 0.000 0.812 296 A HN 0.014 nan 8.150 nan 0.000 0.450 297 V N 0.351 120.265 119.914 -0.001 0.000 2.617 297 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 297 V C 1.652 177.754 176.094 0.013 0.000 1.040 297 V CA 1.428 63.735 62.300 0.011 0.000 1.149 297 V CB 0.027 31.850 31.823 0.000 0.000 0.914 297 V HN 1.140 nan 8.190 nan 0.000 0.487 298 G N 3.692 112.502 108.800 0.018 0.000 2.176 298 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 298 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 298 G C 0.351 175.255 174.900 0.006 0.000 0.979 298 G CA 0.285 45.389 45.100 0.006 0.000 0.641 298 G HN 1.112 nan 8.290 nan 0.000 0.530 299 S N -0.889 114.842 115.700 0.051 0.000 2.549 299 S HA 0.671 5.141 4.470 -0.000 0.000 0.297 299 S C 1.395 176.004 174.600 0.016 0.000 1.115 299 S CA -0.255 57.983 58.200 0.063 0.000 1.059 299 S CB 1.301 64.646 63.200 0.242 0.000 1.046 299 S HN 0.326 nan 8.310 nan 0.000 0.506 300 R N 1.392 121.810 120.500 -0.136 0.000 2.236 300 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 300 R C -0.171 176.091 176.300 -0.063 0.000 1.036 300 R CA 0.427 56.377 56.100 -0.250 0.000 1.001 300 R CB -0.032 29.773 30.300 -0.825 0.000 0.896 300 R HN 0.619 nan 8.270 nan 0.000 0.464 301 D N 0.363 120.697 120.400 -0.109 0.000 2.358 301 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 301 D C -0.166 175.940 176.300 -0.322 0.000 1.163 301 D CA 0.530 54.356 54.000 -0.290 0.000 0.945 301 D CB 1.307 41.736 40.800 -0.620 0.000 1.152 301 D HN -0.154 nan 8.370 nan 0.000 0.451 302 T N 1.185 115.526 114.554 -0.355 0.000 2.779 302 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 302 T C -0.430 174.073 174.700 -0.328 0.000 0.987 302 T CA -0.459 61.531 62.100 -0.183 0.000 0.966 302 T CB 0.286 69.146 68.868 -0.014 0.000 0.933 302 T HN 0.063 nan 8.240 nan 0.000 0.442 303 F N 2.150 122.135 119.950 0.059 0.000 2.427 303 F HA 0.628 5.155 4.527 -0.000 0.000 0.346 303 F C -0.018 175.828 175.800 0.076 0.000 1.120 303 F CA -0.928 57.117 58.000 0.074 0.000 1.033 303 F CB 1.479 40.526 39.000 0.078 0.000 1.126 303 F HN 0.169 nan 8.300 nan 0.000 0.462 304 V N 2.400 122.463 119.914 0.248 0.000 2.588 304 V HA 0.953 5.073 4.120 -0.000 0.000 0.304 304 V C 0.013 176.249 176.094 0.237 0.000 1.042 304 V CA -0.525 61.895 62.300 0.199 0.000 0.877 304 V CB 1.228 33.129 31.823 0.130 0.000 0.996 304 V HN 0.985 nan 8.190 nan 0.000 0.425 305 G N 2.289 111.256 108.800 0.278 0.000 2.753 305 G HA2 0.559 4.519 3.960 -0.000 0.000 0.303 305 G HA3 0.559 4.519 3.960 -0.000 0.000 0.303 305 G C -0.423 174.639 174.900 0.270 0.000 1.242 305 G CA -0.789 44.473 45.100 0.269 0.000 0.810 305 G HN 0.388 nan 8.290 nan 0.000 0.515 306 R N -1.179 119.453 120.500 0.221 0.000 3.610 306 R HA -0.164 4.176 4.340 -0.000 0.000 0.274 306 R C 0.192 176.578 176.300 0.143 0.000 1.123 306 R CA 0.542 56.729 56.100 0.145 0.000 0.747 306 R CB -2.324 28.031 30.300 0.091 0.000 1.149 306 R HN 0.536 nan 8.270 nan 0.000 0.471 307 I N 2.322 122.972 120.570 0.133 0.000 2.452 307 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 307 I C 1.237 177.404 176.117 0.082 0.000 1.079 307 I CA 0.417 61.782 61.300 0.109 0.000 1.387 307 I CB 0.397 38.447 38.000 0.084 0.000 1.404 307 I HN 0.120 nan 8.210 nan 0.000 0.522 308 R N 4.502 125.059 120.500 0.095 0.000 2.690 308 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 308 R C -1.538 174.829 176.300 0.112 0.000 1.037 308 R CA -1.200 54.946 56.100 0.075 0.000 0.877 308 R CB 1.222 31.555 30.300 0.056 0.000 1.255 308 R HN 0.303 nan 8.270 nan 0.000 0.467 309 K N 0.977 121.421 120.400 0.074 0.000 2.295 309 K HA 0.036 4.356 4.320 -0.000 0.000 0.270 309 K C -0.366 176.339 176.600 0.176 0.000 1.011 309 K CA -0.086 56.256 56.287 0.091 0.000 0.953 309 K CB 0.501 33.023 32.500 0.037 0.000 0.956 309 K HN 0.530 nan 8.250 nan 0.000 0.477 310 D N 1.243 121.803 120.400 0.268 0.000 2.382 310 D HA -0.037 4.603 4.640 -0.000 0.000 0.240 310 D C 0.869 177.248 176.300 0.133 0.000 1.146 310 D CA 0.045 54.235 54.000 0.316 0.000 0.897 310 D CB 0.676 41.728 40.800 0.420 0.000 1.197 310 D HN 0.351 nan 8.370 nan 0.000 0.432 311 L N 1.687 122.954 121.223 0.073 0.000 2.376 311 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 311 L C 0.951 177.841 176.870 0.034 0.000 1.133 311 L CA 0.795 55.652 54.840 0.028 0.000 0.816 311 L CB -0.197 41.857 42.059 -0.007 0.000 0.933 311 L HN 0.536 nan 8.230 nan 0.000 0.449 312 D N -0.684 119.749 120.400 0.054 0.000 2.409 312 D HA 0.135 4.775 4.640 -0.000 0.000 0.301 312 D C 0.809 177.145 176.300 0.059 0.000 1.095 312 D CA 0.202 54.228 54.000 0.044 0.000 0.929 312 D CB 0.515 41.334 40.800 0.032 0.000 1.623 312 D HN 0.094 nan 8.370 nan 0.000 0.506 313 A N 2.204 125.081 122.820 0.095 0.000 2.444 313 A HA 0.053 4.373 4.320 -0.000 0.000 0.273 313 A C 1.280 178.912 177.584 0.079 0.000 1.136 313 A CA 0.048 52.148 52.037 0.105 0.000 0.799 313 A CB 0.622 19.732 19.000 0.184 0.000 1.081 313 A HN 0.157 nan 8.150 nan 0.000 0.509 314 E N 2.536 122.764 120.200 0.046 0.000 2.086 314 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 314 E C 0.912 177.513 176.600 0.002 0.000 1.012 314 E CA 1.914 58.327 56.400 0.021 0.000 0.812 314 E CB -0.027 29.682 29.700 0.015 0.000 0.743 314 E HN 0.751 nan 8.360 nan 0.000 0.453 315 K N -0.199 120.202 120.400 0.000 0.000 2.372 315 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 315 K C 0.208 176.759 176.600 -0.081 0.000 1.022 315 K CA 0.103 56.365 56.287 -0.042 0.000 1.125 315 K CB 1.302 33.783 32.500 -0.032 0.000 0.855 315 K HN 0.044 nan 8.250 nan 0.000 0.524 316 G N 1.336 110.125 108.800 -0.019 0.000 2.390 316 G HA2 0.507 4.467 3.960 -0.000 0.000 0.270 316 G HA3 0.507 4.467 3.960 -0.000 0.000 0.270 316 G C -0.530 174.344 174.900 -0.042 0.000 1.211 316 G CA -0.342 44.724 45.100 -0.057 0.000 0.842 316 G HN 0.070 nan 8.290 nan 0.000 0.519 317 I N 1.164 121.591 120.570 -0.239 0.000 2.569 317 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 317 I C -0.899 175.153 176.117 -0.108 0.000 1.088 317 I CA -0.894 60.357 61.300 -0.081 0.000 1.047 317 I CB 2.500 40.425 38.000 -0.125 0.000 1.237 317 I HN 0.480 nan 8.210 nan 0.000 0.421 318 H N 6.247 125.397 119.070 0.134 0.000 2.533 318 H HA 0.820 5.375 4.556 -0.000 0.000 0.343 318 H C -0.266 175.139 175.328 0.128 0.000 1.160 318 H CA -0.506 55.653 56.048 0.184 0.000 1.218 318 H CB 1.708 31.583 29.762 0.188 0.000 1.566 318 H HN 0.539 nan 8.280 nan 0.000 0.522 319 M N 0.200 119.959 119.600 0.266 0.000 3.008 319 M HA 0.376 4.856 4.480 -0.000 0.000 0.271 319 M C -1.946 174.555 176.300 0.335 0.000 1.265 319 M CA -0.939 54.507 55.300 0.243 0.000 0.817 319 M CB 3.084 35.778 32.600 0.156 0.000 1.638 319 M HN 0.638 nan 8.290 nan 0.000 0.479 320 W N 2.246 123.592 121.300 0.076 0.000 2.715 320 W HA 0.708 5.367 4.660 -0.000 0.000 0.331 320 W C -2.717 173.852 176.519 0.084 0.000 1.031 320 W CA -0.661 56.716 57.345 0.053 0.000 1.237 320 W CB 1.906 31.372 29.460 0.012 0.000 1.378 320 W HN 0.596 nan 8.180 nan 0.000 0.454 321 V N 6.510 126.223 119.914 -0.336 0.000 2.487 321 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 321 V C -0.480 175.411 176.094 -0.338 0.000 1.028 321 V CA -0.764 61.416 62.300 -0.200 0.000 0.860 321 V CB 1.626 33.400 31.823 -0.081 0.000 0.991 321 V HN 0.298 nan 8.190 nan 0.000 0.427 322 V N 3.171 123.019 119.914 -0.109 0.000 2.638 322 V HA 0.800 4.920 4.120 -0.000 0.000 0.306 322 V C -0.340 175.844 176.094 0.149 0.000 1.052 322 V CA -0.234 62.044 62.300 -0.037 0.000 0.885 322 V CB 2.128 33.953 31.823 0.003 0.000 0.999 322 V HN 0.889 nan 8.190 nan 0.000 0.424 323 S N 1.712 117.480 115.700 0.112 0.000 2.550 323 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 323 S C -1.568 173.070 174.600 0.064 0.000 1.145 323 S CA -0.616 57.671 58.200 0.145 0.000 0.852 323 S CB 1.836 65.100 63.200 0.108 0.000 1.119 323 S HN 0.899 nan 8.310 nan 0.000 0.465 324 D N 2.399 122.845 120.400 0.077 0.000 2.412 324 D HA 0.047 4.686 4.640 -0.000 0.000 0.257 324 D C 1.348 177.616 176.300 -0.053 0.000 1.217 324 D CA 0.094 54.099 54.000 0.008 0.000 0.897 324 D CB 0.498 41.324 40.800 0.043 0.000 1.132 324 D HN 0.664 nan 8.370 nan 0.000 0.493 325 N N 4.381 122.955 118.700 -0.210 0.000 2.459 325 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 325 N C 1.562 177.002 175.510 -0.118 0.000 1.046 325 N CA 0.452 53.313 53.050 -0.316 0.000 0.904 325 N CB -0.044 37.878 38.487 -0.942 0.000 0.964 325 N HN 0.480 nan 8.380 nan 0.000 0.444 326 L N -0.179 121.009 121.223 -0.059 0.000 2.477 326 L HA 0.194 4.534 4.340 -0.000 0.000 0.220 326 L C 1.980 178.883 176.870 0.054 0.000 1.106 326 L CA 0.136 54.977 54.840 0.003 0.000 0.851 326 L CB -0.022 42.039 42.059 0.003 0.000 0.994 326 L HN 0.061 nan 8.230 nan 0.000 0.462 327 L N -0.641 120.626 121.223 0.074 0.000 2.562 327 L HA 0.048 4.388 4.340 -0.000 0.000 0.188 327 L C 2.283 179.301 176.870 0.248 0.000 1.342 327 L CA 0.212 55.147 54.840 0.158 0.000 1.104 327 L CB -0.525 41.601 42.059 0.112 0.000 1.257 327 L HN -0.064 nan 8.230 nan 0.000 0.632 328 K N 1.004 121.564 120.400 0.266 0.000 2.147 328 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 328 K C 1.718 178.393 176.600 0.125 0.000 1.049 328 K CA 1.433 57.891 56.287 0.285 0.000 0.936 328 K CB -0.758 31.905 32.500 0.272 0.000 0.722 328 K HN 0.393 nan 8.250 nan 0.000 0.446 329 G N -1.296 107.554 108.800 0.084 0.000 2.471 329 G HA2 0.037 3.997 3.960 -0.000 0.000 0.219 329 G HA3 0.037 3.997 3.960 -0.000 0.000 0.219 329 G C 0.988 175.919 174.900 0.052 0.000 1.125 329 G CA 0.961 46.093 45.100 0.052 0.000 0.775 329 G HN 0.486 nan 8.290 nan 0.000 0.548 330 A N -0.477 122.379 122.820 0.060 0.000 1.677 330 A HA 0.720 5.039 4.320 -0.000 0.000 0.149 330 A C 2.219 179.842 177.584 0.066 0.000 1.624 330 A CA 1.219 53.290 52.037 0.056 0.000 1.596 330 A CB -0.949 18.082 19.000 0.053 0.000 1.396 330 A HN 0.667 nan 8.150 nan 0.000 1.088 331 A N -0.894 121.984 122.820 0.096 0.000 1.877 331 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 331 A C 2.118 179.806 177.584 0.174 0.000 1.186 331 A CA 1.674 53.781 52.037 0.117 0.000 0.620 331 A CB -1.093 17.978 19.000 0.118 0.000 0.822 331 A HN 0.932 nan 8.150 nan 0.000 0.443 332 W N 0.942 122.254 121.300 0.021 0.000 2.381 332 W HA -0.168 4.492 4.660 -0.000 0.000 0.301 332 W C 1.965 178.495 176.519 0.019 0.000 1.205 332 W CA 1.450 58.807 57.345 0.021 0.000 1.285 332 W CB -0.275 29.194 29.460 0.016 0.000 1.133 332 W HN 0.509 nan 8.180 nan 0.000 0.521 333 N N 0.369 118.924 118.700 -0.241 0.000 2.223 333 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 333 N C 1.699 177.037 175.510 -0.287 0.000 1.016 333 N CA 1.828 54.651 53.050 -0.377 0.000 0.863 333 N CB -0.271 38.118 38.487 -0.164 0.000 0.983 333 N HN 0.044 nan 8.380 nan 0.000 0.429 334 S N -0.016 115.600 115.700 -0.139 0.000 2.371 334 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 334 S C 2.074 176.613 174.600 -0.101 0.000 1.029 334 S CA 0.586 58.735 58.200 -0.085 0.000 0.978 334 S CB -0.102 63.096 63.200 -0.004 0.000 0.833 334 S HN 0.146 nan 8.310 nan 0.000 0.466 335 V N 1.797 121.666 119.914 -0.075 0.000 2.548 335 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 335 V C 2.497 178.498 176.094 -0.155 0.000 1.055 335 V CA 1.579 63.865 62.300 -0.023 0.000 1.065 335 V CB -0.579 31.336 31.823 0.153 0.000 0.681 335 V HN 0.484 nan 8.190 nan 0.000 0.462 336 Q N -0.269 119.238 119.800 -0.488 0.000 2.119 336 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 336 Q C 2.255 178.059 176.000 -0.328 0.000 0.972 336 Q CA 1.642 57.052 55.803 -0.655 0.000 0.847 336 Q CB -0.104 27.843 28.738 -1.319 0.000 0.903 336 Q HN 0.616 nan 8.270 nan 0.000 0.433 337 I N 0.632 121.038 120.570 -0.274 0.000 2.208 337 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 337 I C 2.386 178.429 176.117 -0.124 0.000 1.097 337 I CA 1.106 62.301 61.300 -0.174 0.000 1.363 337 I CB -0.345 37.563 38.000 -0.153 0.000 1.051 337 I HN 0.267 nan 8.210 nan 0.000 0.413 338 A N 0.227 122.982 122.820 -0.109 0.000 1.902 338 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 338 A C 2.192 179.764 177.584 -0.020 0.000 1.181 338 A CA 1.636 53.626 52.037 -0.079 0.000 0.623 338 A CB -0.547 18.416 19.000 -0.062 0.000 0.818 338 A HN 0.442 nan 8.150 nan 0.000 0.443 339 E N -0.862 119.340 120.200 0.003 0.000 2.106 339 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 339 E C 1.979 178.636 176.600 0.096 0.000 0.984 339 E CA 1.542 57.996 56.400 0.090 0.000 0.806 339 E CB -0.203 29.551 29.700 0.090 0.000 0.750 339 E HN 0.622 nan 8.360 nan 0.000 0.458 340 T N 1.290 115.849 114.554 0.008 0.000 2.812 340 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 340 T C 1.970 176.674 174.700 0.007 0.000 1.042 340 T CA 0.525 62.621 62.100 -0.006 0.000 1.140 340 T CB -0.116 68.719 68.868 -0.054 0.000 0.870 340 T HN 0.060 nan 8.240 nan 0.000 0.445 341 L N 0.586 121.809 121.223 -0.001 0.000 2.012 341 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 341 L C 2.709 179.615 176.870 0.060 0.000 1.073 341 L CA 1.745 56.592 54.840 0.011 0.000 0.748 341 L CB -0.753 41.275 42.059 -0.052 0.000 0.891 341 L HN 0.463 nan 8.230 nan 0.000 0.431 342 H N 0.673 119.750 119.070 0.012 0.000 2.319 342 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 342 H C 1.932 177.320 175.328 0.101 0.000 1.092 342 H CA 2.071 58.183 56.048 0.108 0.000 1.302 342 H CB 0.208 30.087 29.762 0.195 0.000 1.373 342 H HN 0.439 nan 8.280 nan 0.000 0.497 343 E N 0.075 120.199 120.200 -0.127 0.000 2.268 343 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 343 E C 2.054 178.582 176.600 -0.119 0.000 0.995 343 E CA 0.440 56.732 56.400 -0.181 0.000 0.836 343 E CB 0.162 29.846 29.700 -0.027 0.000 0.763 343 E HN 0.447 nan 8.360 nan 0.000 0.491 344 R N -0.624 119.839 120.500 -0.062 0.000 2.334 344 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 344 R C 0.812 177.099 176.300 -0.022 0.000 0.905 344 R CA 0.452 56.534 56.100 -0.030 0.000 1.064 344 R CB 0.773 31.071 30.300 -0.004 0.000 1.046 344 R HN 0.180 nan 8.270 nan 0.000 0.508 345 G N 1.316 110.096 108.800 -0.034 0.000 2.160 345 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 345 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 345 G C 0.438 175.364 174.900 0.043 0.000 1.008 345 G CA 0.026 45.126 45.100 0.001 0.000 0.724 345 G HN 0.310 nan 8.290 nan 0.000 0.514 346 L N -0.124 121.139 121.223 0.066 0.000 2.700 346 L HA 0.254 4.594 4.340 -0.000 0.000 0.234 346 L C 0.988 177.957 176.870 0.166 0.000 1.156 346 L CA -0.206 54.707 54.840 0.122 0.000 0.946 346 L CB 0.716 42.881 42.059 0.177 0.000 1.216 346 L HN 0.093 nan 8.230 nan 0.000 0.493 347 V N 3.264 123.242 119.914 0.106 0.000 2.153 347 V HA 0.210 4.330 4.120 -0.000 0.000 0.250 347 V C 0.285 176.441 176.094 0.104 0.000 1.334 347 V CA -0.210 62.117 62.300 0.045 0.000 1.249 347 V CB -0.781 30.990 31.823 -0.086 0.000 1.371 347 V HN 0.402 nan 8.190 nan 0.000 0.498 348 R N 4.064 124.627 120.500 0.104 0.000 2.740 348 R HA 0.652 4.992 4.340 -0.000 0.000 0.273 348 R C -3.388 172.960 176.300 0.080 0.000 0.998 348 R CA -1.964 54.189 56.100 0.089 0.000 0.900 348 R CB 1.417 31.757 30.300 0.067 0.000 1.223 348 R HN 0.195 nan 8.270 nan 0.000 0.466 349 P HA 0.199 nan 4.420 nan 0.000 0.272 349 P C -0.500 176.815 177.300 0.026 0.000 1.223 349 P CA -0.086 63.038 63.100 0.039 0.000 0.784 349 P CB 0.673 32.393 31.700 0.033 0.000 0.923 350 T N 0.000 114.562 114.554 0.014 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 350 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658