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 2qk7_1_A DATA FIRST_RESID 11 DATA SEQUENCE AEIIKRTQDI TSKRLAICQN IQFDFVKDKK YNKDALVVKM QGFISSRTTY DATA SEQUENCE SDLXXXXXIK RMIWPFQYNI SLKTKDSNVD LINYLPKNKI DSADVSQKLG DATA SEQUENCE YNIGGNFQSA PSIGGSGSFN YSKTISYNQK NYVTEVESQN SKGVKWGVKA DATA SEQUENCE NSFVTPXXQV SAYDQYLFAQ DPTGPAARDY FVPDNQLPPL IQSGFNPSFI DATA SEQUENCE TTLSHEKGKG DKSEFEITYG RNMDATYAYV TXXRLAVDRK HDAFKNRNVT DATA SEQUENCE VKYEVNWKTH EVKIKSIT 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.610 177.584 0.044 0.000 1.274 11 A CA 0.000 52.082 52.037 0.075 0.000 0.836 11 A CB 0.000 19.070 19.000 0.117 0.000 0.831 12 E N 2.133 122.339 120.200 0.009 0.000 2.446 12 E HA 0.817 5.168 4.350 0.001 0.000 0.276 12 E C -1.306 175.260 176.600 -0.058 0.000 0.969 12 E CA -1.057 55.337 56.400 -0.011 0.000 0.800 12 E CB 1.584 31.276 29.700 -0.014 0.000 1.341 12 E HN 0.340 nan 8.360 nan 0.000 0.460 13 I N 1.835 122.380 120.570 -0.042 0.000 2.389 13 I HA 0.362 4.532 4.170 0.001 0.000 0.288 13 I C -0.702 175.417 176.117 0.003 0.000 0.999 13 I CA -0.836 60.429 61.300 -0.058 0.000 1.129 13 I CB 0.974 38.948 38.000 -0.043 0.000 1.288 13 I HN 0.575 nan 8.210 nan 0.000 0.444 14 I N 5.599 126.196 120.570 0.044 0.000 2.330 14 I HA 0.176 4.346 4.170 0.001 0.000 0.289 14 I C 0.289 176.543 176.117 0.227 0.000 1.001 14 I CA -0.316 61.042 61.300 0.097 0.000 1.193 14 I CB 1.148 39.148 38.000 0.001 0.000 1.345 14 I HN 0.290 nan 8.210 nan 0.000 0.461 15 K N 6.018 126.519 120.400 0.168 0.000 2.183 15 K HA 0.660 4.980 4.320 0.001 0.000 0.274 15 K C -0.204 176.516 176.600 0.199 0.000 1.009 15 K CA -0.887 55.505 56.287 0.175 0.000 0.888 15 K CB 1.495 34.070 32.500 0.125 0.000 1.078 15 K HN 0.424 nan 8.250 nan 0.000 0.459 16 R N 0.270 120.917 120.500 0.243 0.000 2.867 16 R HA 0.607 4.948 4.340 0.001 0.000 0.268 16 R C -0.056 176.387 176.300 0.238 0.000 1.014 16 R CA -0.780 55.469 56.100 0.249 0.000 0.946 16 R CB 1.839 32.335 30.300 0.326 0.000 1.208 16 R HN 0.913 nan 8.270 nan 0.000 0.477 17 T N -1.542 113.137 114.554 0.208 0.000 2.906 17 T HA 0.579 4.930 4.350 0.001 0.000 0.295 17 T C -0.619 174.219 174.700 0.230 0.000 1.075 17 T CA -0.923 61.274 62.100 0.162 0.000 1.005 17 T CB 2.444 71.360 68.868 0.079 0.000 1.136 17 T HN 0.173 nan 8.240 nan 0.000 0.498 18 Q N 1.409 121.336 119.800 0.212 0.000 2.285 18 Q HA 0.408 4.749 4.340 0.001 0.000 0.269 18 Q C -1.728 174.356 176.000 0.140 0.000 1.030 18 Q CA -0.520 55.432 55.803 0.249 0.000 0.788 18 Q CB 2.531 31.572 28.738 0.505 0.000 1.266 18 Q HN 0.778 nan 8.270 nan 0.000 0.438 19 D N 2.777 123.238 120.400 0.102 0.000 2.502 19 D HA 0.568 5.209 4.640 0.001 0.000 0.249 19 D C -0.541 175.790 176.300 0.052 0.000 1.092 19 D CA -0.343 53.694 54.000 0.061 0.000 0.839 19 D CB 2.300 43.124 40.800 0.041 0.000 1.264 19 D HN 0.410 nan 8.370 nan 0.000 0.511 20 I N 0.434 121.024 120.570 0.034 0.000 2.656 20 I HA 0.278 4.449 4.170 0.001 0.000 0.292 20 I C -1.174 174.943 176.117 0.000 0.000 1.144 20 I CA -0.070 61.234 61.300 0.007 0.000 1.038 20 I CB 2.187 40.179 38.000 -0.014 0.000 1.244 20 I HN 0.087 nan 8.210 nan 0.000 0.420 21 T N 4.842 119.399 114.554 0.005 0.000 2.797 21 T HA 0.307 4.658 4.350 0.001 0.000 0.279 21 T C -0.608 174.097 174.700 0.009 0.000 0.991 21 T CA -0.386 61.726 62.100 0.019 0.000 0.979 21 T CB 1.294 70.179 68.868 0.029 0.000 0.943 21 T HN 0.523 nan 8.240 nan 0.000 0.444 22 S N 2.101 117.811 115.700 0.017 0.000 2.410 22 S HA 0.454 4.925 4.470 0.001 0.000 0.304 22 S C 1.387 176.003 174.600 0.026 0.000 1.095 22 S CA -0.528 57.680 58.200 0.013 0.000 1.089 22 S CB 0.226 63.432 63.200 0.011 0.000 0.968 22 S HN 0.821 nan 8.310 nan 0.000 0.480 23 K N 4.267 124.678 120.400 0.018 0.000 2.025 23 K HA -0.052 4.269 4.320 0.001 0.000 0.207 23 K C 2.495 179.107 176.600 0.022 0.000 1.049 23 K CA 1.817 58.117 56.287 0.022 0.000 0.933 23 K CB -1.702 30.806 32.500 0.014 0.000 0.714 23 K HN 0.842 nan 8.250 nan 0.000 0.438 24 R N 0.767 121.275 120.500 0.013 0.000 2.096 24 R HA 0.085 4.426 4.340 0.001 0.000 0.240 24 R C 2.529 178.837 176.300 0.013 0.000 1.139 24 R CA 1.907 58.012 56.100 0.009 0.000 0.952 24 R CB -1.217 29.084 30.300 0.001 0.000 0.854 24 R HN 0.520 nan 8.270 nan 0.000 0.436 25 L N -1.139 120.096 121.223 0.019 0.000 2.477 25 L HA 0.357 4.698 4.340 0.001 0.000 0.220 25 L C 1.450 178.344 176.870 0.040 0.000 1.106 25 L CA 0.500 55.355 54.840 0.024 0.000 0.851 25 L CB 0.108 42.183 42.059 0.027 0.000 0.994 25 L HN 0.644 nan 8.230 nan 0.000 0.462 26 A N 0.975 123.828 122.820 0.054 0.000 2.739 26 A HA -0.209 4.112 4.320 0.001 0.000 0.296 26 A C -0.031 177.621 177.584 0.113 0.000 1.488 26 A CA 0.646 52.737 52.037 0.090 0.000 0.746 26 A CB -2.405 16.653 19.000 0.097 0.000 1.047 26 A HN 0.351 nan 8.150 nan 0.000 0.477 27 I N -0.927 119.706 120.570 0.105 0.000 2.509 27 I HA 0.417 4.588 4.170 0.001 0.000 0.293 27 I C 0.223 176.419 176.117 0.132 0.000 1.020 27 I CA -0.816 60.562 61.300 0.130 0.000 1.088 27 I CB 2.178 40.256 38.000 0.129 0.000 1.267 27 I HN 0.367 nan 8.210 nan 0.000 0.430 28 C N 4.398 123.808 119.300 0.184 0.000 2.298 28 C HA 0.353 4.814 4.460 0.001 0.000 0.323 28 C C 0.007 175.057 174.990 0.101 0.000 1.284 28 C CA -0.693 58.402 59.018 0.129 0.000 1.577 28 C CB 0.804 28.636 27.740 0.154 0.000 2.249 28 C HN 0.635 nan 8.230 nan 0.000 0.497 29 Q N 3.021 122.780 119.800 -0.070 0.000 2.377 29 Q HA 0.224 4.564 4.340 0.001 0.000 0.249 29 Q C -0.584 175.399 176.000 -0.028 0.000 1.005 29 Q CA 0.040 55.722 55.803 -0.202 0.000 0.912 29 Q CB 0.641 29.158 28.738 -0.368 0.000 1.223 29 Q HN 0.634 nan 8.270 nan 0.000 0.459 30 N N 4.124 122.842 118.700 0.030 0.000 2.527 30 N HA 0.294 5.035 4.740 0.001 0.000 0.236 30 N C -0.630 174.854 175.510 -0.043 0.000 0.999 30 N CA -0.133 52.922 53.050 0.008 0.000 0.935 30 N CB 1.044 39.541 38.487 0.017 0.000 1.132 30 N HN 0.424 nan 8.380 nan 0.000 0.511 31 I N 1.200 121.700 120.570 -0.117 0.000 2.460 31 I HA 0.309 4.480 4.170 0.001 0.000 0.298 31 I C 0.506 176.373 176.117 -0.418 0.000 0.989 31 I CA -0.585 60.511 61.300 -0.340 0.000 1.173 31 I CB 1.440 39.074 38.000 -0.610 0.000 1.338 31 I HN 0.177 nan 8.210 nan 0.000 0.456 32 Q N 4.466 123.996 119.800 -0.450 0.000 2.316 32 Q HA 0.575 4.916 4.340 0.001 0.000 0.264 32 Q C -1.638 174.073 176.000 -0.482 0.000 0.987 32 Q CA -0.360 55.247 55.803 -0.326 0.000 0.852 32 Q CB 2.332 30.991 28.738 -0.131 0.000 1.287 32 Q HN 0.409 nan 8.270 nan 0.000 0.448 33 F N 1.491 121.410 119.950 -0.051 0.000 2.499 33 F HA 0.321 4.849 4.527 0.002 0.000 0.333 33 F C -0.463 175.255 175.800 -0.138 0.000 1.138 33 F CA -0.977 56.932 58.000 -0.151 0.000 0.945 33 F CB 1.650 40.541 39.000 -0.182 0.000 1.181 33 F HN 0.328 nan 8.300 nan 0.000 0.435 34 D N 3.683 124.069 120.400 -0.023 0.000 2.381 34 D HA 0.299 4.939 4.640 0.001 0.000 0.235 34 D C -0.783 175.425 176.300 -0.153 0.000 1.068 34 D CA -0.253 53.736 54.000 -0.017 0.000 0.832 34 D CB 1.200 42.024 40.800 0.040 0.000 1.101 34 D HN 0.120 nan 8.370 nan 0.000 0.515 35 F N 1.201 121.150 119.950 -0.001 0.000 2.424 35 F HA 0.219 4.746 4.527 0.000 0.000 0.356 35 F C 0.739 176.462 175.800 -0.128 0.000 1.110 35 F CA -0.750 57.250 58.000 0.000 0.000 1.161 35 F CB 1.020 40.034 39.000 0.024 0.000 1.115 35 F HN -0.009 nan 8.300 nan 0.000 0.507 36 V N 5.104 125.019 119.914 0.001 0.000 2.356 36 V HA 0.111 4.232 4.120 0.001 0.000 0.258 36 V C 0.214 176.300 176.094 -0.015 0.000 1.065 36 V CA -0.698 61.496 62.300 -0.176 0.000 0.935 36 V CB 0.621 32.164 31.823 -0.466 0.000 1.061 36 V HN 0.577 nan 8.190 nan 0.000 0.484 37 K N 4.401 124.780 120.400 -0.035 0.000 2.299 37 K HA 0.323 4.643 4.320 0.001 0.000 0.268 37 K C -1.093 175.534 176.600 0.045 0.000 1.075 37 K CA -0.369 55.920 56.287 0.003 0.000 0.936 37 K CB 0.594 33.017 32.500 -0.129 0.000 1.228 37 K HN 0.663 nan 8.250 nan 0.000 0.454 38 D N 4.067 124.538 120.400 0.118 0.000 2.542 38 D HA 0.185 4.826 4.640 0.001 0.000 0.252 38 D C 0.333 176.738 176.300 0.175 0.000 1.222 38 D CA -0.456 53.651 54.000 0.178 0.000 0.895 38 D CB 1.661 42.653 40.800 0.318 0.000 1.207 38 D HN 0.359 nan 8.370 nan 0.000 0.558 39 K N 1.630 122.103 120.400 0.122 0.000 2.097 39 K HA -0.024 4.296 4.320 0.001 0.000 0.206 39 K C 1.200 177.866 176.600 0.110 0.000 1.049 39 K CA 0.981 57.327 56.287 0.097 0.000 0.933 39 K CB 0.256 32.798 32.500 0.069 0.000 0.717 39 K HN 0.313 nan 8.250 nan 0.000 0.442 40 K N 0.060 120.536 120.400 0.127 0.000 2.611 40 K HA -0.069 4.251 4.320 0.001 0.000 0.193 40 K C -0.488 176.242 176.600 0.216 0.000 1.026 40 K CA 0.240 56.603 56.287 0.126 0.000 1.063 40 K CB 0.044 32.594 32.500 0.084 0.000 0.839 40 K HN 0.070 nan 8.250 nan 0.000 0.505 41 Y N 0.259 120.603 120.300 0.073 0.000 2.373 41 Y HA 0.158 4.709 4.550 0.002 0.000 0.336 41 Y C 1.005 176.946 175.900 0.067 0.000 0.979 41 Y CA -1.139 57.014 58.100 0.089 0.000 1.080 41 Y CB 0.269 38.823 38.460 0.157 0.000 1.190 41 Y HN 0.061 nan 8.280 nan 0.000 0.446 42 N N 5.306 124.066 118.700 0.100 0.000 2.060 42 N HA -0.173 4.568 4.740 0.001 0.000 0.195 42 N C 0.418 175.736 175.510 -0.320 0.000 1.028 42 N CA 2.256 55.252 53.050 -0.089 0.000 0.861 42 N CB -0.483 38.002 38.487 -0.003 0.000 1.029 42 N HN 0.587 nan 8.380 nan 0.000 0.428 43 K N 0.125 120.072 120.400 -0.755 0.000 2.211 43 K HA 0.355 4.675 4.320 0.001 0.000 0.237 43 K C -1.316 174.942 176.600 -0.570 0.000 1.002 43 K CA -0.774 55.131 56.287 -0.637 0.000 0.885 43 K CB 1.080 33.262 32.500 -0.529 0.000 1.136 43 K HN 0.313 nan 8.250 nan 0.000 0.448 44 D N 0.605 120.821 120.400 -0.307 0.000 2.341 44 D HA 0.304 4.945 4.640 0.001 0.000 0.245 44 D C -0.558 175.714 176.300 -0.047 0.000 1.106 44 D CA 0.041 53.986 54.000 -0.092 0.000 0.905 44 D CB 1.422 42.192 40.800 -0.050 0.000 1.202 44 D HN 0.541 nan 8.370 nan 0.000 0.426 45 A N 1.680 124.629 122.820 0.215 0.000 2.393 45 A HA 0.532 4.853 4.320 0.001 0.000 0.306 45 A C -1.315 176.444 177.584 0.292 0.000 1.050 45 A CA -0.709 51.502 52.037 0.289 0.000 0.724 45 A CB 1.402 20.678 19.000 0.459 0.000 1.248 45 A HN 0.380 nan 8.150 nan 0.000 0.424 46 L N 3.241 124.591 121.223 0.211 0.000 2.343 46 L HA 0.622 4.963 4.340 0.001 0.000 0.278 46 L C -1.040 175.796 176.870 -0.057 0.000 0.996 46 L CA -0.316 54.480 54.840 -0.073 0.000 0.831 46 L CB 1.679 43.587 42.059 -0.251 0.000 1.232 46 L HN 0.419 nan 8.230 nan 0.000 0.413 47 V N 6.016 125.902 119.914 -0.047 0.000 2.406 47 V HA 0.413 4.533 4.120 0.001 0.000 0.272 47 V C -0.098 175.985 176.094 -0.019 0.000 1.043 47 V CA -0.530 61.780 62.300 0.016 0.000 0.915 47 V CB 1.366 33.277 31.823 0.147 0.000 0.988 47 V HN 0.512 nan 8.190 nan 0.000 0.466 48 V N 5.564 125.456 119.914 -0.037 0.000 2.384 48 V HA 0.423 4.544 4.120 0.001 0.000 0.287 48 V C 0.041 176.082 176.094 -0.088 0.000 1.020 48 V CA -0.779 61.453 62.300 -0.114 0.000 0.850 48 V CB 1.530 33.296 31.823 -0.096 0.000 0.987 48 V HN 0.855 nan 8.190 nan 0.000 0.436 49 K N 5.435 125.740 120.400 -0.158 0.000 2.265 49 K HA 0.656 4.977 4.320 0.001 0.000 0.267 49 K C -0.845 175.693 176.600 -0.104 0.000 0.994 49 K CA -0.585 55.649 56.287 -0.088 0.000 0.860 49 K CB 1.129 33.587 32.500 -0.069 0.000 1.099 49 K HN 0.653 nan 8.250 nan 0.000 0.448 50 M N 4.270 123.873 119.600 0.005 0.000 2.061 50 M HA 0.246 4.727 4.480 0.001 0.000 0.346 50 M C -0.403 175.961 176.300 0.107 0.000 1.112 50 M CA -0.269 55.096 55.300 0.107 0.000 1.021 50 M CB 1.648 34.392 32.600 0.240 0.000 1.530 50 M HN 0.536 nan 8.290 nan 0.000 0.437 51 Q N 1.150 121.015 119.800 0.108 0.000 3.146 51 Q HA 0.896 5.237 4.340 0.001 0.000 0.318 51 Q C 0.124 176.219 176.000 0.159 0.000 0.992 51 Q CA -0.770 55.062 55.803 0.049 0.000 0.809 51 Q CB 2.503 31.228 28.738 -0.022 0.000 1.490 51 Q HN 0.879 nan 8.270 nan 0.000 0.493 52 G N 0.358 109.214 108.800 0.093 0.000 2.358 52 G HA2 -0.039 3.922 3.960 0.001 0.000 0.198 52 G HA3 -0.039 3.922 3.960 0.001 0.000 0.198 52 G C -1.863 173.165 174.900 0.213 0.000 1.220 52 G CA -0.272 44.930 45.100 0.171 0.000 1.187 52 G HN 0.536 nan 8.290 nan 0.000 0.544 53 F N -0.011 119.970 119.950 0.050 0.000 2.672 53 F HA 0.737 5.264 4.527 0.001 0.000 0.311 53 F C -1.360 174.477 175.800 0.060 0.000 1.113 53 F CA -1.036 56.949 58.000 -0.027 0.000 0.996 53 F CB 1.345 40.330 39.000 -0.025 0.000 1.286 53 F HN 0.542 nan 8.300 nan 0.000 0.441 54 I N 4.492 124.656 120.570 -0.677 0.000 2.439 54 I HA 0.260 4.431 4.170 0.001 0.000 0.283 54 I C -0.131 175.535 176.117 -0.751 0.000 1.023 54 I CA -0.740 60.315 61.300 -0.407 0.000 1.100 54 I CB 1.728 39.715 38.000 -0.022 0.000 1.238 54 I HN 0.566 nan 8.210 nan 0.000 0.445 55 S N 2.948 118.309 115.700 -0.565 0.000 2.568 55 S HA 0.036 4.507 4.470 0.001 0.000 0.282 55 S C 1.492 176.064 174.600 -0.047 0.000 1.338 55 S CA 0.164 58.168 58.200 -0.327 0.000 1.045 55 S CB 0.845 64.059 63.200 0.024 0.000 0.873 55 S HN 0.783 nan 8.310 nan 0.000 0.516 56 S N 4.273 119.996 115.700 0.038 0.000 2.387 56 S HA 0.024 4.495 4.470 0.001 0.000 0.226 56 S C 0.860 175.467 174.600 0.012 0.000 1.026 56 S CA 0.384 58.643 58.200 0.097 0.000 0.972 56 S CB -0.396 62.878 63.200 0.123 0.000 0.814 56 S HN 0.823 nan 8.310 nan 0.000 0.477 57 R N 1.585 122.092 120.500 0.011 0.000 3.422 57 R HA -0.098 4.243 4.340 0.001 0.000 0.267 57 R C -0.963 175.291 176.300 -0.077 0.000 1.074 57 R CA 0.929 57.016 56.100 -0.023 0.000 0.718 57 R CB -2.963 27.317 30.300 -0.032 0.000 1.157 57 R HN 0.584 nan 8.270 nan 0.000 0.440 58 T N 1.586 116.087 114.554 -0.089 0.000 2.737 58 T HA 0.238 4.589 4.350 0.001 0.000 0.296 58 T C 0.777 175.277 174.700 -0.333 0.000 0.922 58 T CA 0.352 62.325 62.100 -0.211 0.000 1.079 58 T CB 0.956 69.707 68.868 -0.195 0.000 0.892 58 T HN 0.343 nan 8.240 nan 0.000 0.514 59 T N 1.355 115.654 114.554 -0.425 0.000 2.856 59 T HA 0.622 4.973 4.350 0.001 0.000 0.283 59 T C -1.030 173.271 174.700 -0.665 0.000 1.008 59 T CA -0.875 60.990 62.100 -0.392 0.000 0.997 59 T CB 0.883 69.644 68.868 -0.179 0.000 0.992 59 T HN 0.418 nan 8.240 nan 0.000 0.454 60 Y N 1.746 121.989 120.300 -0.096 0.000 2.388 60 Y HA 0.569 5.120 4.550 0.001 0.000 0.328 60 Y C 0.870 176.758 175.900 -0.020 0.000 0.963 60 Y CA -0.771 57.272 58.100 -0.095 0.000 1.240 60 Y CB 1.438 39.868 38.460 -0.050 0.000 1.118 60 Y HN 1.022 nan 8.280 nan 0.000 0.484 61 S N 0.636 116.387 115.700 0.086 0.000 2.745 61 S HA 0.673 5.144 4.470 0.001 0.000 0.306 61 S C -1.121 173.530 174.600 0.085 0.000 1.137 61 S CA -1.041 57.205 58.200 0.076 0.000 0.900 61 S CB 2.088 65.305 63.200 0.029 0.000 1.176 61 S HN 0.368 nan 8.310 nan 0.000 0.520 62 D N 0.443 120.880 120.400 0.061 0.000 2.268 62 D HA 0.512 5.152 4.640 0.001 0.000 0.249 62 D C 0.141 176.468 176.300 0.044 0.000 1.008 62 D CA -0.521 53.505 54.000 0.044 0.000 0.939 62 D CB 0.759 41.575 40.800 0.027 0.000 1.170 62 D HN 0.441 nan 8.370 nan 0.000 0.468 70 K N 4.410 124.735 120.400 -0.124 0.000 2.270 70 K HA 0.650 4.971 4.320 0.001 0.000 0.276 70 K C -0.246 176.543 176.600 0.315 0.000 1.023 70 K CA -0.329 55.992 56.287 0.056 0.000 0.955 70 K CB 1.546 34.038 32.500 -0.014 0.000 0.975 70 K HN 0.677 nan 8.250 nan 0.000 0.471 71 R N 2.405 123.047 120.500 0.237 0.000 2.437 71 R HA 0.530 4.870 4.340 0.001 0.000 0.310 71 R C -0.733 175.474 176.300 -0.156 0.000 0.955 71 R CA -0.564 55.576 56.100 0.068 0.000 0.851 71 R CB 1.114 31.380 30.300 -0.057 0.000 1.161 71 R HN 0.833 nan 8.270 nan 0.000 0.446 72 M N 6.263 125.595 119.600 -0.447 0.000 2.047 72 M HA 0.425 4.906 4.480 0.001 0.000 0.342 72 M C -1.035 175.076 176.300 -0.316 0.000 1.058 72 M CA -0.289 54.585 55.300 -0.710 0.000 0.991 72 M CB 1.087 32.915 32.600 -1.286 0.000 1.474 72 M HN 0.642 nan 8.290 nan 0.000 0.419 73 I N 5.636 126.008 120.570 -0.330 0.000 2.472 73 I HA 0.781 4.952 4.170 0.001 0.000 0.290 73 I C -0.741 175.302 176.117 -0.124 0.000 1.016 73 I CA -0.366 60.792 61.300 -0.236 0.000 1.348 73 I CB 0.648 38.508 38.000 -0.234 0.000 1.417 73 I HN 1.008 nan 8.210 nan 0.000 0.521 74 W N 4.250 125.404 121.300 -0.242 0.000 3.419 74 W HA 0.613 5.274 4.660 0.001 0.000 0.298 74 W C -3.515 172.942 176.519 -0.104 0.000 1.260 74 W CA -2.426 54.800 57.345 -0.197 0.000 1.199 74 W CB 1.031 30.359 29.460 -0.219 0.000 1.349 74 W HN 0.458 nan 8.180 nan 0.000 0.557 75 P HA 0.131 nan 4.420 nan 0.000 0.287 75 P C 0.076 177.434 177.300 0.097 0.000 1.307 75 P CA 0.133 63.168 63.100 -0.109 0.000 0.777 75 P CB 0.850 32.318 31.700 -0.388 0.000 0.883 76 F N 3.360 123.160 119.950 -0.249 0.000 2.262 76 F HA 0.117 4.644 4.527 0.001 0.000 0.292 76 F C 0.982 176.796 175.800 0.023 0.000 1.081 76 F CA 0.960 58.866 58.000 -0.157 0.000 1.355 76 F CB 0.610 39.346 39.000 -0.440 0.000 1.069 76 F HN 0.273 nan 8.300 nan 0.000 0.506 77 Q N -0.340 119.459 119.800 -0.001 0.000 2.359 77 Q HA 0.284 4.625 4.340 0.001 0.000 0.274 77 Q C -1.996 173.886 176.000 -0.196 0.000 1.074 77 Q CA -0.814 54.988 55.803 -0.000 0.000 0.810 77 Q CB 1.650 30.458 28.738 0.117 0.000 1.342 77 Q HN 0.181 nan 8.270 nan 0.000 0.427 78 Y N 1.627 121.898 120.300 -0.049 0.000 2.323 78 Y HA 0.390 4.940 4.550 0.001 0.000 0.331 78 Y C -0.311 175.548 175.900 -0.069 0.000 1.092 78 Y CA -0.339 57.703 58.100 -0.096 0.000 1.150 78 Y CB 1.555 39.885 38.460 -0.217 0.000 1.200 78 Y HN 0.604 nan 8.280 nan 0.000 0.472 79 N N 3.693 122.455 118.700 0.104 0.000 2.361 79 N HA 0.669 5.410 4.740 0.001 0.000 0.302 79 N C -1.621 173.891 175.510 0.004 0.000 1.074 79 N CA -0.642 52.440 53.050 0.053 0.000 0.850 79 N CB 1.744 40.261 38.487 0.050 0.000 1.228 79 N HN 0.306 nan 8.380 nan 0.000 0.491 80 I N 0.984 121.532 120.570 -0.037 0.000 2.607 80 I HA 0.438 4.609 4.170 0.001 0.000 0.290 80 I C -0.632 175.559 176.117 0.123 0.000 1.129 80 I CA -0.642 60.616 61.300 -0.069 0.000 1.042 80 I CB 1.190 38.864 38.000 -0.544 0.000 1.242 80 I HN 0.675 nan 8.210 nan 0.000 0.421 81 S N 6.042 121.853 115.700 0.185 0.000 2.550 81 S HA 0.850 5.320 4.470 0.001 0.000 0.270 81 S C -1.379 173.343 174.600 0.204 0.000 1.145 81 S CA -0.806 57.483 58.200 0.147 0.000 0.852 81 S CB 2.856 66.089 63.200 0.055 0.000 1.119 81 S HN 0.649 nan 8.310 nan 0.000 0.465 82 L N 0.970 122.283 121.223 0.150 0.000 2.408 82 L HA 0.783 5.124 4.340 0.001 0.000 0.268 82 L C -1.556 175.380 176.870 0.110 0.000 0.986 82 L CA -0.397 54.560 54.840 0.195 0.000 0.820 82 L CB 1.728 43.916 42.059 0.214 0.000 1.303 82 L HN 0.936 nan 8.230 nan 0.000 0.411 83 K N 2.562 123.061 120.400 0.165 0.000 2.523 83 K HA 0.573 4.894 4.320 0.001 0.000 0.257 83 K C -1.403 175.309 176.600 0.187 0.000 0.932 83 K CA -0.731 55.627 56.287 0.118 0.000 0.812 83 K CB 2.452 34.999 32.500 0.077 0.000 1.326 83 K HN 0.522 nan 8.250 nan 0.000 0.433 84 T N 0.160 114.803 114.554 0.149 0.000 2.916 84 T HA 0.391 4.742 4.350 0.001 0.000 0.292 84 T C -0.303 174.462 174.700 0.109 0.000 1.064 84 T CA -0.535 61.669 62.100 0.172 0.000 1.011 84 T CB 1.351 70.345 68.868 0.210 0.000 1.152 84 T HN 0.584 nan 8.240 nan 0.000 0.510 85 K N 0.824 121.287 120.400 0.104 0.000 2.402 85 K HA 0.231 4.551 4.320 0.001 0.000 0.204 85 K C -0.618 176.028 176.600 0.077 0.000 1.056 85 K CA -0.301 56.030 56.287 0.073 0.000 1.069 85 K CB 0.531 33.064 32.500 0.056 0.000 0.888 85 K HN 0.535 nan 8.250 nan 0.000 0.546 86 D N -0.023 120.440 120.400 0.105 0.000 2.348 86 D HA 0.068 4.709 4.640 0.001 0.000 0.249 86 D C 0.726 177.086 176.300 0.099 0.000 1.110 86 D CA -0.003 54.062 54.000 0.109 0.000 0.967 86 D CB 1.551 42.442 40.800 0.151 0.000 1.139 86 D HN -0.080 nan 8.370 nan 0.000 0.466 87 S N -0.675 115.078 115.700 0.088 0.000 2.539 87 S HA 0.022 4.492 4.470 0.001 0.000 0.221 87 S C 1.277 175.920 174.600 0.072 0.000 0.987 87 S CA -0.445 57.794 58.200 0.066 0.000 0.929 87 S CB -0.236 62.990 63.200 0.044 0.000 0.832 87 S HN 0.436 nan 8.310 nan 0.000 0.492 88 N N 1.237 120.010 118.700 0.122 0.000 2.272 88 N HA -0.034 4.707 4.740 0.001 0.000 0.185 88 N C 0.321 175.944 175.510 0.189 0.000 1.014 88 N CA 1.247 54.405 53.050 0.181 0.000 0.870 88 N CB 0.074 38.739 38.487 0.297 0.000 0.975 88 N HN 0.521 nan 8.380 nan 0.000 0.433 89 V N 0.232 120.250 119.914 0.174 0.000 2.733 89 V HA 0.390 4.511 4.120 0.001 0.000 0.306 89 V C -1.633 174.528 176.094 0.113 0.000 1.084 89 V CA -0.918 61.496 62.300 0.191 0.000 0.905 89 V CB 2.101 34.115 31.823 0.319 0.000 1.010 89 V HN -0.100 nan 8.190 nan 0.000 0.424 90 D N 4.371 124.816 120.400 0.075 0.000 2.527 90 D HA 0.658 5.299 4.640 0.001 0.000 0.233 90 D C -0.717 175.607 176.300 0.041 0.000 1.063 90 D CA -0.235 53.796 54.000 0.051 0.000 0.880 90 D CB 2.817 43.637 40.800 0.034 0.000 1.457 90 D HN 0.609 nan 8.370 nan 0.000 0.475 91 L N 1.666 122.907 121.223 0.029 0.000 2.380 91 L HA 0.348 4.689 4.340 0.001 0.000 0.273 91 L C 1.505 178.395 176.870 0.033 0.000 1.138 91 L CA -0.325 54.529 54.840 0.024 0.000 0.832 91 L CB 0.567 42.643 42.059 0.028 0.000 1.124 91 L HN 0.491 nan 8.230 nan 0.000 0.454 92 I N -0.517 120.052 120.570 -0.002 0.000 4.187 92 I HA 0.221 4.392 4.170 0.001 0.000 0.326 92 I C 0.356 176.446 176.117 -0.045 0.000 1.302 92 I CA -0.178 61.110 61.300 -0.020 0.000 1.196 92 I CB 0.336 38.313 38.000 -0.038 0.000 1.095 92 I HN 0.807 nan 8.210 nan 0.000 0.411 93 N N 0.799 119.476 118.700 -0.039 0.000 3.046 93 N HA 0.340 5.080 4.740 0.001 0.000 0.243 93 N C -1.707 173.869 175.510 0.109 0.000 1.452 93 N CA -0.545 52.470 53.050 -0.058 0.000 0.882 93 N CB 1.768 40.157 38.487 -0.164 0.000 1.425 93 N HN 0.196 nan 8.380 nan 0.000 0.517 94 Y N -1.827 118.524 120.300 0.085 0.000 2.592 94 Y HA 0.726 5.276 4.550 0.001 0.000 0.334 94 Y C -2.149 173.959 175.900 0.346 0.000 1.136 94 Y CA -1.126 57.123 58.100 0.248 0.000 1.042 94 Y CB 1.479 40.067 38.460 0.213 0.000 1.325 94 Y HN 0.522 nan 8.280 nan 0.000 0.457 95 L N 3.148 124.710 121.223 0.564 0.000 2.455 95 L HA 0.568 4.908 4.340 0.001 0.000 0.264 95 L C -2.812 174.286 176.870 0.380 0.000 0.968 95 L CA -2.264 52.785 54.840 0.348 0.000 0.827 95 L CB 3.169 45.290 42.059 0.102 0.000 1.317 95 L HN 0.421 nan 8.230 nan 0.000 0.407 96 P HA 0.044 nan 4.420 nan 0.000 0.266 96 P C -0.124 177.554 177.300 0.629 0.000 1.195 96 P CA -0.125 63.216 63.100 0.402 0.000 0.768 96 P CB 0.945 32.843 31.700 0.329 0.000 0.838 97 K N 1.628 122.188 120.400 0.267 0.000 2.262 97 K HA 0.059 4.380 4.320 0.001 0.000 0.200 97 K C -0.065 176.686 176.600 0.251 0.000 1.049 97 K CA 0.816 57.154 56.287 0.086 0.000 0.979 97 K CB 0.184 32.598 32.500 -0.144 0.000 0.773 97 K HN 0.489 nan 8.250 nan 0.000 0.474 98 N N 0.390 119.224 118.700 0.224 0.000 2.229 98 N HA 0.095 4.836 4.740 0.001 0.000 0.298 98 N C -1.628 174.009 175.510 0.211 0.000 1.114 98 N CA -0.739 52.423 53.050 0.188 0.000 0.776 98 N CB 2.188 40.742 38.487 0.112 0.000 1.501 98 N HN -0.090 nan 8.380 nan 0.000 0.474 99 K N 1.550 122.062 120.400 0.187 0.000 2.579 99 K HA -0.011 4.310 4.320 0.001 0.000 0.277 99 K C -0.942 175.743 176.600 0.141 0.000 0.985 99 K CA 0.765 57.155 56.287 0.172 0.000 1.088 99 K CB 0.166 32.743 32.500 0.128 0.000 0.836 99 K HN 0.553 nan 8.250 nan 0.000 0.487 100 I N 2.932 123.588 120.570 0.143 0.000 2.743 100 I HA 0.133 4.304 4.170 0.001 0.000 0.292 100 I C -1.312 174.858 176.117 0.088 0.000 1.343 100 I CA -0.591 60.764 61.300 0.093 0.000 1.038 100 I CB 1.969 40.010 38.000 0.067 0.000 1.311 100 I HN 0.790 nan 8.210 nan 0.000 0.426 101 D N 3.356 123.788 120.400 0.054 0.000 2.474 101 D HA 0.095 4.736 4.640 0.001 0.000 0.213 101 D C 0.528 176.841 176.300 0.023 0.000 1.120 101 D CA 0.308 54.335 54.000 0.045 0.000 0.836 101 D CB 0.669 41.490 40.800 0.034 0.000 1.019 101 D HN 0.518 nan 8.370 nan 0.000 0.507 102 S N 0.136 115.838 115.700 0.004 0.000 2.576 102 S HA 0.479 4.950 4.470 0.001 0.000 0.276 102 S C 1.558 176.149 174.600 -0.016 0.000 1.339 102 S CA -0.217 57.975 58.200 -0.014 0.000 1.039 102 S CB 2.018 65.198 63.200 -0.033 0.000 0.902 102 S HN 0.095 nan 8.310 nan 0.000 0.516 103 A N 1.203 124.018 122.820 -0.009 0.000 1.908 103 A HA -0.071 4.250 4.320 0.001 0.000 0.218 103 A C 1.071 178.642 177.584 -0.023 0.000 1.181 103 A CA 1.607 53.647 52.037 0.006 0.000 0.627 103 A CB -0.644 18.362 19.000 0.009 0.000 0.818 103 A HN 0.888 nan 8.150 nan 0.000 0.445 104 D N 0.058 120.420 120.400 -0.064 0.000 2.317 104 D HA 0.398 5.038 4.640 0.001 0.000 0.234 104 D C -1.210 174.967 176.300 -0.206 0.000 1.112 104 D CA -0.178 53.752 54.000 -0.117 0.000 0.840 104 D CB 1.233 41.982 40.800 -0.085 0.000 1.078 104 D HN -0.047 nan 8.370 nan 0.000 0.486 105 V N 3.520 123.197 119.914 -0.395 0.000 2.313 105 V HA 0.371 4.492 4.120 0.001 0.000 0.278 105 V C -0.114 175.691 176.094 -0.481 0.000 1.017 105 V CA -0.567 61.402 62.300 -0.552 0.000 0.823 105 V CB 1.180 32.356 31.823 -1.079 0.000 1.010 105 V HN 0.527 nan 8.190 nan 0.000 0.443 106 S N 5.371 120.900 115.700 -0.285 0.000 2.707 106 S HA 0.684 5.155 4.470 0.001 0.000 0.303 106 S C -0.693 173.814 174.600 -0.155 0.000 1.132 106 S CA -0.744 57.332 58.200 -0.206 0.000 1.046 106 S CB 1.607 64.719 63.200 -0.146 0.000 1.004 106 S HN 0.785 nan 8.310 nan 0.000 0.483 107 Q N 1.446 121.159 119.800 -0.145 0.000 2.626 107 Q HA 0.591 4.932 4.340 0.001 0.000 0.300 107 Q C -1.378 174.567 176.000 -0.093 0.000 0.988 107 Q CA -1.069 54.672 55.803 -0.104 0.000 0.761 107 Q CB 2.738 31.416 28.738 -0.100 0.000 1.494 107 Q HN 0.486 nan 8.270 nan 0.000 0.439 108 K N 1.056 121.410 120.400 -0.078 0.000 2.535 108 K HA 0.450 4.771 4.320 0.001 0.000 0.251 108 K C -1.993 174.538 176.600 -0.116 0.000 0.942 108 K CA -0.605 55.626 56.287 -0.092 0.000 0.798 108 K CB 1.827 34.282 32.500 -0.074 0.000 1.267 108 K HN 0.470 nan 8.250 nan 0.000 0.434 109 L N 2.534 123.682 121.223 -0.125 0.000 2.322 109 L HA 0.728 5.069 4.340 0.001 0.000 0.279 109 L C -0.356 176.343 176.870 -0.285 0.000 1.036 109 L CA 0.250 55.014 54.840 -0.128 0.000 0.807 109 L CB 1.675 43.739 42.059 0.009 0.000 1.226 109 L HN 0.708 nan 8.230 nan 0.000 0.433 110 G N 2.844 111.327 108.800 -0.529 0.000 2.519 110 G HA2 0.497 4.458 3.960 0.001 0.000 0.307 110 G HA3 0.497 4.458 3.960 0.001 0.000 0.307 110 G C -2.326 172.354 174.900 -0.366 0.000 1.266 110 G CA -0.383 44.117 45.100 -0.999 0.000 0.970 110 G HN 0.584 nan 8.290 nan 0.000 0.481 111 Y N 1.432 121.622 120.300 -0.183 0.000 2.406 111 Y HA 0.554 5.104 4.550 0.001 0.000 0.340 111 Y C -0.939 174.984 175.900 0.038 0.000 0.975 111 Y CA -1.172 56.818 58.100 -0.185 0.000 1.056 111 Y CB 1.880 40.177 38.460 -0.270 0.000 1.210 111 Y HN 0.438 nan 8.280 nan 0.000 0.448 112 N N 5.928 124.221 118.700 -0.679 0.000 2.361 112 N HA 0.359 5.100 4.740 0.001 0.000 0.302 112 N C -0.747 174.194 175.510 -0.949 0.000 1.074 112 N CA -0.545 52.200 53.050 -0.509 0.000 0.850 112 N CB 1.963 40.320 38.487 -0.218 0.000 1.228 112 N HN 0.578 nan 8.380 nan 0.000 0.491 113 I N 1.061 121.380 120.570 -0.418 0.000 3.076 113 I HA -0.118 4.053 4.170 0.001 0.000 0.321 113 I C 1.575 177.513 176.117 -0.299 0.000 1.216 113 I CA 1.337 62.503 61.300 -0.222 0.000 1.460 113 I CB -1.080 36.894 38.000 -0.044 0.000 1.313 113 I HN 0.891 nan 8.210 nan 0.000 0.546 114 G N 4.170 112.842 108.800 -0.214 0.000 2.148 114 G HA2 0.064 4.025 3.960 0.001 0.000 0.157 114 G HA3 0.064 4.025 3.960 0.001 0.000 0.157 114 G C 0.813 175.504 174.900 -0.348 0.000 1.012 114 G CA -0.052 44.937 45.100 -0.185 0.000 0.677 114 G HN 1.691 nan 8.290 nan 0.000 0.506 115 G N -0.924 107.466 108.800 -0.684 0.000 2.221 115 G HA2 -0.248 3.713 3.960 0.001 0.000 0.265 115 G HA3 -0.248 3.713 3.960 0.001 0.000 0.265 115 G C -0.088 174.393 174.900 -0.698 0.000 1.041 115 G CA 0.584 44.913 45.100 -1.285 0.000 0.807 115 G HN 1.353 nan 8.290 nan 0.000 0.502 116 N N -0.255 117.957 118.700 -0.814 0.000 2.501 116 N HA 0.620 5.361 4.740 0.001 0.000 0.245 116 N C -0.612 174.627 175.510 -0.452 0.000 0.974 116 N CA -0.399 52.372 53.050 -0.465 0.000 0.941 116 N CB 0.825 39.110 38.487 -0.337 0.000 1.122 116 N HN 0.179 nan 8.380 nan 0.000 0.507 117 F N 1.355 121.275 119.950 -0.050 0.000 2.436 117 F HA 0.413 4.940 4.527 0.001 0.000 0.340 117 F C 0.637 176.422 175.800 -0.026 0.000 1.113 117 F CA -0.540 57.472 58.000 0.021 0.000 1.022 117 F CB 1.287 40.338 39.000 0.084 0.000 1.128 117 F HN 0.207 nan 8.300 nan 0.000 0.466 118 Q N 1.350 121.195 119.800 0.075 0.000 2.484 118 Q HA 0.677 5.018 4.340 0.001 0.000 0.285 118 Q C -1.168 174.781 176.000 -0.084 0.000 1.097 118 Q CA -1.256 54.567 55.803 0.033 0.000 0.802 118 Q CB 2.547 31.351 28.738 0.110 0.000 1.444 118 Q HN 0.664 nan 8.270 nan 0.000 0.429 119 S N -0.528 115.147 115.700 -0.041 0.000 2.638 119 S HA 0.928 5.399 4.470 0.001 0.000 0.302 119 S C -1.082 173.503 174.600 -0.025 0.000 1.096 119 S CA -0.720 57.439 58.200 -0.068 0.000 0.953 119 S CB 2.008 65.175 63.200 -0.056 0.000 1.107 119 S HN 0.755 nan 8.310 nan 0.000 0.503 120 A N 1.559 124.363 122.820 -0.027 0.000 2.435 120 A HA 0.833 5.153 4.320 0.001 0.000 0.304 120 A C -2.621 174.953 177.584 -0.017 0.000 1.064 120 A CA -1.988 50.051 52.037 0.003 0.000 0.727 120 A CB 1.374 20.394 19.000 0.034 0.000 1.284 120 A HN 0.683 nan 8.150 nan 0.000 0.415 121 P HA 0.099 nan 4.420 nan 0.000 0.253 121 P C -0.046 177.232 177.300 -0.037 0.000 1.508 121 P CA 0.565 63.650 63.100 -0.025 0.000 0.883 121 P CB -0.120 31.573 31.700 -0.012 0.000 1.519 122 S N -1.648 114.032 115.700 -0.034 0.000 2.656 122 S HA 0.485 4.956 4.470 0.001 0.000 0.273 122 S C 0.293 174.870 174.600 -0.038 0.000 1.168 122 S CA -0.740 57.436 58.200 -0.040 0.000 0.817 122 S CB 0.741 63.925 63.200 -0.026 0.000 1.146 122 S HN -0.136 nan 8.310 nan 0.000 0.475 123 I N 0.598 121.144 120.570 -0.041 0.000 3.136 123 I HA 0.316 4.487 4.170 0.001 0.000 0.262 123 I C 1.658 177.766 176.117 -0.016 0.000 1.132 123 I CA 0.180 61.460 61.300 -0.034 0.000 1.450 123 I CB -0.543 37.427 38.000 -0.051 0.000 1.315 123 I HN 0.835 nan 8.210 nan 0.000 0.460 124 G N 0.131 108.919 108.800 -0.021 0.000 2.432 124 G HA2 0.330 4.291 3.960 0.001 0.000 0.239 124 G HA3 0.330 4.291 3.960 0.001 0.000 0.239 124 G C 1.011 175.908 174.900 -0.005 0.000 1.291 124 G CA 0.375 45.467 45.100 -0.013 0.000 0.863 124 G HN 0.664 nan 8.290 nan 0.000 0.560 125 G N 0.383 109.183 108.800 -0.001 0.000 2.168 125 G HA2 -0.248 3.713 3.960 0.001 0.000 0.257 125 G HA3 -0.248 3.713 3.960 0.001 0.000 0.257 125 G C 1.241 176.152 174.900 0.019 0.000 0.997 125 G CA 1.188 46.290 45.100 0.003 0.000 0.708 125 G HN 1.838 nan 8.290 nan 0.000 0.520 126 S N -0.519 115.204 115.700 0.038 0.000 2.605 126 S HA 0.529 4.999 4.470 0.001 0.000 0.217 126 S C 1.563 176.252 174.600 0.149 0.000 0.958 126 S CA 0.800 59.052 58.200 0.087 0.000 0.919 126 S CB 0.488 63.739 63.200 0.086 0.000 0.780 126 S HN 2.424 nan 8.310 nan 0.000 0.507 127 G N 0.614 109.451 108.800 0.061 0.000 2.757 127 G HA2 -0.041 3.919 3.960 0.001 0.000 0.638 127 G HA3 -0.041 3.919 3.960 0.001 0.000 0.638 127 G C -0.644 174.213 174.900 -0.073 0.000 1.344 127 G CA -0.497 44.582 45.100 -0.034 0.000 0.855 127 G HN 0.672 nan 8.290 nan 0.000 0.537 128 S N -0.351 115.154 115.700 -0.326 0.000 2.503 128 S HA 0.883 5.354 4.470 0.001 0.000 0.301 128 S C -0.837 173.413 174.600 -0.584 0.000 1.087 128 S CA -0.388 57.665 58.200 -0.245 0.000 1.042 128 S CB 1.413 64.517 63.200 -0.159 0.000 1.043 128 S HN 0.636 nan 8.310 nan 0.000 0.489 129 F N 0.985 120.923 119.950 -0.020 0.000 2.629 129 F HA 0.465 4.993 4.527 0.001 0.000 0.316 129 F C 1.413 177.226 175.800 0.022 0.000 1.081 129 F CA -1.118 56.877 58.000 -0.010 0.000 0.954 129 F CB 1.085 40.087 39.000 0.003 0.000 1.337 129 F HN 0.359 nan 8.300 nan 0.000 0.474 130 N N 0.232 119.075 118.700 0.238 0.000 2.149 130 N HA -0.204 4.536 4.740 0.001 0.000 0.188 130 N C -0.525 175.169 175.510 0.306 0.000 1.019 130 N CA 1.503 54.681 53.050 0.213 0.000 0.857 130 N CB -0.069 38.535 38.487 0.194 0.000 0.997 130 N HN 0.583 nan 8.380 nan 0.000 0.426 131 Y N -0.097 120.337 120.300 0.224 0.000 2.504 131 Y HA 0.455 5.006 4.550 0.002 0.000 0.344 131 Y C -1.029 174.962 175.900 0.152 0.000 1.023 131 Y CA -1.056 57.145 58.100 0.169 0.000 1.020 131 Y CB 1.462 40.010 38.460 0.148 0.000 1.282 131 Y HN -0.028 nan 8.280 nan 0.000 0.454 132 S N 3.903 119.146 115.700 -0.762 0.000 2.651 132 S HA 0.822 5.293 4.470 0.001 0.000 0.279 132 S C -1.779 172.334 174.600 -0.813 0.000 1.148 132 S CA -1.064 56.742 58.200 -0.657 0.000 0.837 132 S CB 2.398 65.464 63.200 -0.224 0.000 1.138 132 S HN 0.598 nan 8.310 nan 0.000 0.478 133 K N 1.117 121.261 120.400 -0.427 0.000 2.535 133 K HA 0.624 4.945 4.320 0.001 0.000 0.251 133 K C -0.792 175.722 176.600 -0.143 0.000 0.942 133 K CA -0.115 56.026 56.287 -0.244 0.000 0.798 133 K CB 1.920 34.357 32.500 -0.104 0.000 1.267 133 K HN 1.014 nan 8.250 nan 0.000 0.434 134 T N 1.031 115.516 114.554 -0.116 0.000 2.952 134 T HA 0.792 5.143 4.350 0.001 0.000 0.286 134 T C 0.369 175.009 174.700 -0.101 0.000 1.024 134 T CA -0.907 61.131 62.100 -0.102 0.000 1.029 134 T CB 0.635 69.447 68.868 -0.093 0.000 1.094 134 T HN 0.520 nan 8.240 nan 0.000 0.515 135 I N -1.688 118.810 120.570 -0.120 0.000 2.646 135 I HA 0.846 5.017 4.170 0.001 0.000 0.299 135 I C -0.514 175.501 176.117 -0.171 0.000 1.036 135 I CA -0.921 60.290 61.300 -0.148 0.000 1.074 135 I CB 2.367 40.252 38.000 -0.193 0.000 1.258 135 I HN 0.681 nan 8.210 nan 0.000 0.430 136 S N 3.548 119.153 115.700 -0.158 0.000 2.603 136 S HA 0.713 5.184 4.470 0.001 0.000 0.274 136 S C -1.439 173.098 174.600 -0.104 0.000 1.168 136 S CA -0.504 57.588 58.200 -0.180 0.000 0.963 136 S CB 0.958 64.081 63.200 -0.129 0.000 1.078 136 S HN 0.779 nan 8.310 nan 0.000 0.477 137 Y N 1.835 122.022 120.300 -0.189 0.000 2.625 137 Y HA 0.662 5.213 4.550 0.001 0.000 0.338 137 Y C -0.856 175.009 175.900 -0.058 0.000 1.123 137 Y CA -1.211 56.795 58.100 -0.158 0.000 1.046 137 Y CB 0.835 39.155 38.460 -0.233 0.000 1.299 137 Y HN 0.494 nan 8.280 nan 0.000 0.464 138 N N 1.432 120.266 118.700 0.223 0.000 2.430 138 N HA 0.245 4.986 4.740 0.001 0.000 0.292 138 N C -1.106 174.585 175.510 0.301 0.000 1.051 138 N CA -0.389 52.765 53.050 0.173 0.000 0.917 138 N CB 1.643 40.181 38.487 0.085 0.000 1.164 138 N HN 0.957 nan 8.380 nan 0.000 0.484 139 Q N 1.303 121.227 119.800 0.205 0.000 2.141 139 Q HA 0.193 4.533 4.340 0.001 0.000 0.295 139 Q C -0.498 175.569 176.000 0.112 0.000 0.870 139 Q CA -0.606 55.282 55.803 0.140 0.000 1.096 139 Q CB 0.276 29.144 28.738 0.216 0.000 1.288 139 Q HN 0.321 nan 8.270 nan 0.000 0.418 140 K N 1.668 122.124 120.400 0.093 0.000 2.511 140 K HA -0.097 4.224 4.320 0.001 0.000 0.280 140 K C -0.393 176.279 176.600 0.120 0.000 1.008 140 K CA 1.421 57.756 56.287 0.079 0.000 1.050 140 K CB 0.101 32.642 32.500 0.069 0.000 0.889 140 K HN 0.611 nan 8.250 nan 0.000 0.484 141 N N 0.419 119.111 118.700 -0.014 0.000 2.900 141 N HA -0.261 4.479 4.740 0.001 0.000 0.240 141 N C -1.099 174.258 175.510 -0.256 0.000 0.953 141 N CA 1.527 54.398 53.050 -0.298 0.000 0.950 141 N CB -1.093 36.905 38.487 -0.815 0.000 1.102 141 N HN 0.426 nan 8.380 nan 0.000 0.593 142 Y N -0.679 119.511 120.300 -0.184 0.000 2.650 142 Y HA 0.829 5.379 4.550 0.001 0.000 0.331 142 Y C 0.362 176.225 175.900 -0.061 0.000 1.082 142 Y CA -0.977 57.045 58.100 -0.130 0.000 1.171 142 Y CB 1.392 39.794 38.460 -0.097 0.000 1.326 142 Y HN -0.213 nan 8.280 nan 0.000 0.513 143 V N 0.089 120.080 119.914 0.129 0.000 3.087 143 V HA 0.490 4.611 4.120 0.001 0.000 0.306 143 V C -0.924 175.267 176.094 0.160 0.000 1.187 143 V CA -0.831 61.538 62.300 0.114 0.000 0.999 143 V CB 2.610 34.472 31.823 0.064 0.000 1.049 143 V HN 0.807 nan 8.190 nan 0.000 0.431 144 T N 3.168 117.844 114.554 0.203 0.000 2.859 144 T HA 0.674 5.025 4.350 0.001 0.000 0.281 144 T C -0.778 174.087 174.700 0.276 0.000 1.005 144 T CA -0.452 61.817 62.100 0.282 0.000 1.025 144 T CB 1.655 70.774 68.868 0.417 0.000 0.977 144 T HN 0.698 nan 8.240 nan 0.000 0.458 145 E N 0.868 121.244 120.200 0.295 0.000 2.340 145 E HA 0.504 4.854 4.350 0.001 0.000 0.273 145 E C -0.883 175.862 176.600 0.242 0.000 0.891 145 E CA -0.649 55.890 56.400 0.232 0.000 0.757 145 E CB 1.936 31.735 29.700 0.163 0.000 1.231 145 E HN 0.310 nan 8.360 nan 0.000 0.439 146 V N 3.597 123.597 119.914 0.145 0.000 2.908 146 V HA 0.047 4.167 4.120 0.001 0.000 0.369 146 V C 0.674 176.686 176.094 -0.136 0.000 1.259 146 V CA -0.075 62.203 62.300 -0.035 0.000 1.406 146 V CB -0.450 31.387 31.823 0.024 0.000 1.475 146 V HN 0.755 nan 8.190 nan 0.000 0.587 147 E N 1.072 121.235 120.200 -0.062 0.000 2.482 147 E HA -0.233 4.118 4.350 0.001 0.000 0.215 147 E C 0.826 177.370 176.600 -0.094 0.000 1.103 147 E CA 1.339 57.710 56.400 -0.048 0.000 0.887 147 E CB -0.012 29.680 29.700 -0.013 0.000 0.802 147 E HN 0.577 nan 8.360 nan 0.000 0.544 148 S N -1.640 113.950 115.700 -0.182 0.000 2.697 148 S HA 0.390 4.861 4.470 0.001 0.000 0.313 148 S C -1.631 172.763 174.600 -0.343 0.000 0.954 148 S CA -0.085 58.000 58.200 -0.191 0.000 0.831 148 S CB 1.044 64.159 63.200 -0.142 0.000 1.030 148 S HN 0.234 nan 8.310 nan 0.000 0.466 149 Q N 0.989 120.599 119.800 -0.317 0.000 2.331 149 Q HA 0.892 5.232 4.340 0.001 0.000 0.272 149 Q C -0.420 175.460 176.000 -0.200 0.000 1.062 149 Q CA -0.176 55.371 55.803 -0.426 0.000 0.806 149 Q CB 0.803 29.180 28.738 -0.602 0.000 1.312 149 Q HN 1.910 nan 8.270 nan 0.000 0.431 150 N N -1.030 117.575 118.700 -0.160 0.000 3.387 150 N HA 0.688 5.429 4.740 0.001 0.000 0.322 150 N C 0.816 176.298 175.510 -0.046 0.000 1.588 150 N CA 0.207 53.214 53.050 -0.070 0.000 0.778 150 N CB 1.049 39.502 38.487 -0.056 0.000 1.883 150 N HN 1.106 nan 8.380 nan 0.000 0.628 151 S N -1.659 114.033 115.700 -0.014 0.000 2.593 151 S HA 0.096 4.567 4.470 0.001 0.000 0.217 151 S C 0.830 175.433 174.600 0.004 0.000 0.966 151 S CA 1.140 59.343 58.200 0.005 0.000 0.914 151 S CB -0.362 62.849 63.200 0.018 0.000 0.776 151 S HN 0.538 nan 8.310 nan 0.000 0.523 152 K N 0.013 120.408 120.400 -0.009 0.000 2.402 152 K HA 0.402 4.723 4.320 0.001 0.000 0.204 152 K C 0.320 176.917 176.600 -0.006 0.000 1.056 152 K CA 0.184 56.476 56.287 0.009 0.000 1.069 152 K CB 1.424 33.938 32.500 0.024 0.000 0.888 152 K HN 0.327 nan 8.250 nan 0.000 0.546 153 G N -0.277 108.487 108.800 -0.059 0.000 2.547 153 G HA2 0.441 4.402 3.960 0.001 0.000 0.291 153 G HA3 0.441 4.402 3.960 0.001 0.000 0.291 153 G C -2.134 172.631 174.900 -0.224 0.000 1.471 153 G CA -0.480 44.566 45.100 -0.091 0.000 0.798 153 G HN -0.070 nan 8.290 nan 0.000 0.504 154 V N -1.252 118.479 119.914 -0.305 0.000 2.932 154 V HA 0.987 5.107 4.120 0.001 0.000 0.307 154 V C -0.802 174.968 176.094 -0.540 0.000 1.147 154 V CA 0.247 62.185 62.300 -0.604 0.000 0.951 154 V CB 1.583 32.808 31.823 -0.997 0.000 1.031 154 V HN 1.799 nan 8.190 nan 0.000 0.426 155 K N 5.636 125.689 120.400 -0.579 0.000 2.482 155 K HA 0.751 5.072 4.320 0.001 0.000 0.251 155 K C -1.340 175.041 176.600 -0.365 0.000 0.936 155 K CA -0.569 55.523 56.287 -0.326 0.000 0.791 155 K CB 1.698 34.106 32.500 -0.154 0.000 1.213 155 K HN 0.804 nan 8.250 nan 0.000 0.428 156 W N 0.947 122.166 121.300 -0.135 0.000 2.689 156 W HA 0.706 5.368 4.660 0.002 0.000 0.340 156 W C 0.297 176.769 176.519 -0.077 0.000 1.060 156 W CA -1.280 56.014 57.345 -0.084 0.000 1.218 156 W CB 2.440 31.804 29.460 -0.159 0.000 1.410 156 W HN 0.964 nan 8.180 nan 0.000 0.528 157 G N 0.961 109.898 108.800 0.229 0.000 2.530 157 G HA2 0.553 4.513 3.960 0.001 0.000 0.316 157 G HA3 0.553 4.513 3.960 0.001 0.000 0.316 157 G C -1.741 173.256 174.900 0.163 0.000 1.298 157 G CA -0.489 44.703 45.100 0.153 0.000 0.948 157 G HN 0.188 nan 8.290 nan 0.000 0.486 158 V N 2.563 122.534 119.914 0.094 0.000 2.334 158 V HA 0.429 4.550 4.120 0.001 0.000 0.281 158 V C -0.007 176.195 176.094 0.181 0.000 1.016 158 V CA -0.701 61.630 62.300 0.051 0.000 0.832 158 V CB 1.004 32.611 31.823 -0.360 0.000 0.999 158 V HN 0.645 nan 8.190 nan 0.000 0.439 159 K N 3.181 123.674 120.400 0.156 0.000 2.292 159 K HA 0.749 5.070 4.320 0.001 0.000 0.257 159 K C 0.141 176.492 176.600 -0.415 0.000 0.940 159 K CA -0.563 55.684 56.287 -0.067 0.000 0.811 159 K CB 2.281 34.774 32.500 -0.013 0.000 1.120 159 K HN 0.789 nan 8.250 nan 0.000 0.428 160 A N 2.239 124.415 122.820 -1.074 0.000 2.587 160 A HA -0.095 4.226 4.320 0.001 0.000 0.235 160 A C 0.466 177.614 177.584 -0.727 0.000 1.044 160 A CA 0.609 51.811 52.037 -1.392 0.000 0.754 160 A CB -0.046 18.310 19.000 -1.073 0.000 0.968 160 A HN 1.058 nan 8.150 nan 0.000 0.509 161 N N -0.135 118.200 118.700 -0.609 0.000 2.804 161 N HA 0.112 4.852 4.740 0.001 0.000 0.250 161 N C 0.010 175.391 175.510 -0.216 0.000 1.024 161 N CA 0.822 53.700 53.050 -0.287 0.000 0.995 161 N CB 0.688 39.059 38.487 -0.193 0.000 1.690 161 N HN 0.808 nan 8.380 nan 0.000 0.515 162 S N -0.346 115.084 115.700 -0.450 0.000 2.542 162 S HA 0.561 5.031 4.470 0.001 0.000 0.276 162 S C -2.054 172.233 174.600 -0.522 0.000 1.148 162 S CA -0.636 57.414 58.200 -0.250 0.000 0.886 162 S CB 0.535 63.670 63.200 -0.109 0.000 1.109 162 S HN 0.119 nan 8.310 nan 0.000 0.458 163 F N 1.840 121.764 119.950 -0.043 0.000 2.563 163 F HA 0.776 5.304 4.527 0.001 0.000 0.316 163 F C 0.654 176.454 175.800 0.001 0.000 1.076 163 F CA -0.657 57.335 58.000 -0.013 0.000 0.921 163 F CB 1.721 40.685 39.000 -0.059 0.000 1.209 163 F HN 0.657 nan 8.300 nan 0.000 0.462 164 V N 1.520 121.548 119.914 0.191 0.000 2.407 164 V HA 0.708 4.829 4.120 0.001 0.000 0.278 164 V C -0.079 176.090 176.094 0.126 0.000 1.037 164 V CA -0.132 62.238 62.300 0.117 0.000 0.900 164 V CB 1.180 33.054 31.823 0.084 0.000 0.983 164 V HN 0.747 nan 8.190 nan 0.000 0.459 165 T N 5.208 119.813 114.554 0.086 0.000 2.924 165 T HA 0.756 5.107 4.350 0.001 0.000 0.291 165 T C -2.026 172.703 174.700 0.049 0.000 1.045 165 T CA -0.616 61.525 62.100 0.069 0.000 1.015 165 T CB 1.647 70.545 68.868 0.050 0.000 1.103 165 T HN 0.898 nan 8.240 nan 0.000 0.496 170 V N 2.360 122.319 119.914 0.075 0.000 2.668 170 V HA 0.655 4.776 4.120 0.001 0.000 0.304 170 V C -0.101 176.066 176.094 0.123 0.000 1.071 170 V CA -0.564 61.782 62.300 0.078 0.000 0.894 170 V CB 1.797 33.642 31.823 0.037 0.000 1.008 170 V HN 0.816 nan 8.190 nan 0.000 0.425 171 S N 3.356 119.129 115.700 0.122 0.000 2.573 171 S HA 0.352 4.823 4.470 0.001 0.000 0.277 171 S C 1.527 176.252 174.600 0.209 0.000 1.346 171 S CA 0.360 58.663 58.200 0.171 0.000 1.034 171 S CB 1.364 64.687 63.200 0.206 0.000 0.879 171 S HN 1.327 nan 8.310 nan 0.000 0.528 172 A N 3.297 126.254 122.820 0.230 0.000 2.121 172 A HA 0.066 4.387 4.320 0.001 0.000 0.218 172 A C 1.173 178.859 177.584 0.170 0.000 1.154 172 A CA 1.000 53.170 52.037 0.221 0.000 0.679 172 A CB -0.676 18.346 19.000 0.037 0.000 0.795 172 A HN 0.925 nan 8.150 nan 0.000 0.458 173 Y N -0.271 120.184 120.300 0.259 0.000 2.457 173 Y HA 0.129 4.680 4.550 0.001 0.000 0.263 173 Y C 0.689 176.660 175.900 0.119 0.000 1.164 173 Y CA -0.872 57.331 58.100 0.173 0.000 1.274 173 Y CB 0.181 38.684 38.460 0.072 0.000 1.097 173 Y HN 0.214 nan 8.280 nan 0.000 0.523 174 D N 1.984 122.517 120.400 0.223 0.000 2.434 174 D HA -0.091 4.550 4.640 0.001 0.000 0.252 174 D C 1.139 177.530 176.300 0.152 0.000 1.185 174 D CA 0.234 54.337 54.000 0.170 0.000 0.886 174 D CB 0.963 41.832 40.800 0.115 0.000 1.148 174 D HN 0.549 nan 8.370 nan 0.000 0.483 175 Q N 3.346 123.239 119.800 0.155 0.000 2.291 175 Q HA -0.206 4.135 4.340 0.001 0.000 0.205 175 Q C 0.645 176.595 176.000 -0.083 0.000 0.970 175 Q CA 1.351 57.169 55.803 0.025 0.000 0.876 175 Q CB -0.196 28.491 28.738 -0.084 0.000 0.935 175 Q HN 0.601 nan 8.270 nan 0.000 0.455 176 Y N 0.440 120.772 120.300 0.053 0.000 2.466 176 Y HA 0.190 4.740 4.550 0.001 0.000 0.272 176 Y C 0.496 176.377 175.900 -0.032 0.000 1.169 176 Y CA -0.918 57.200 58.100 0.031 0.000 1.285 176 Y CB 0.276 38.741 38.460 0.009 0.000 1.078 176 Y HN 0.119 nan 8.280 nan 0.000 0.523 177 L N 0.657 121.862 121.223 -0.030 0.000 2.640 177 L HA -0.136 4.205 4.340 0.001 0.000 0.280 177 L C 0.228 176.870 176.870 -0.379 0.000 1.229 177 L CA 0.784 55.368 54.840 -0.428 0.000 0.919 177 L CB -0.815 40.787 42.059 -0.762 0.000 1.168 177 L HN 0.550 nan 8.230 nan 0.000 0.496 178 F N 0.945 120.844 119.950 -0.085 0.000 2.571 178 F HA -0.316 4.212 4.527 0.001 0.000 0.515 178 F C 1.203 177.119 175.800 0.194 0.000 0.532 178 F CA 0.544 58.535 58.000 -0.014 0.000 1.158 178 F CB -1.812 37.091 39.000 -0.162 0.000 1.848 178 F HN 0.775 nan 8.300 nan 0.000 0.266 179 A N 0.899 123.884 122.820 0.276 0.000 2.386 179 A HA 0.594 4.915 4.320 0.001 0.000 0.248 179 A C 0.068 177.658 177.584 0.010 0.000 1.082 179 A CA 0.277 52.339 52.037 0.041 0.000 0.789 179 A CB 0.960 19.960 19.000 -0.001 0.000 1.025 179 A HN 0.392 nan 8.150 nan 0.000 0.490 180 Q N 0.375 120.120 119.800 -0.092 0.000 2.309 180 Q HA 0.179 4.520 4.340 0.001 0.000 0.273 180 Q C -1.648 174.269 176.000 -0.138 0.000 1.040 180 Q CA -0.823 54.935 55.803 -0.075 0.000 0.834 180 Q CB 1.796 30.497 28.738 -0.061 0.000 1.345 180 Q HN 0.813 nan 8.270 nan 0.000 0.414 181 D N 4.762 125.091 120.400 -0.118 0.000 2.502 181 D HA 0.063 4.704 4.640 0.001 0.000 0.249 181 D C -2.265 173.883 176.300 -0.253 0.000 1.188 181 D CA -0.486 53.417 54.000 -0.163 0.000 0.890 181 D CB 0.561 41.294 40.800 -0.111 0.000 1.140 181 D HN 0.158 nan 8.370 nan 0.000 0.505 182 P HA 0.017 nan 4.420 nan 0.000 0.267 182 P C 0.704 177.785 177.300 -0.365 0.000 1.205 182 P CA -0.100 62.587 63.100 -0.688 0.000 0.765 182 P CB 0.686 31.510 31.700 -1.461 0.000 0.828 183 T N 1.329 115.738 114.554 -0.243 0.000 3.148 183 T HA 0.306 4.656 4.350 0.001 0.000 0.253 183 T C 0.648 175.288 174.700 -0.100 0.000 1.134 183 T CA 0.841 62.861 62.100 -0.133 0.000 1.051 183 T CB -0.388 68.430 68.868 -0.084 0.000 0.959 183 T HN 0.663 nan 8.240 nan 0.000 0.525 184 G N 0.506 109.235 108.800 -0.119 0.000 2.430 184 G HA2 0.413 4.373 3.960 0.001 0.000 0.300 184 G HA3 0.413 4.373 3.960 0.001 0.000 0.300 184 G C -2.632 172.266 174.900 -0.004 0.000 1.330 184 G CA -0.731 44.344 45.100 -0.042 0.000 0.813 184 G HN -0.196 nan 8.290 nan 0.000 0.487 185 P HA 0.257 nan 4.420 nan 0.000 0.230 185 P C 0.931 178.381 177.300 0.250 0.000 1.168 185 P CA 1.039 64.242 63.100 0.170 0.000 0.793 185 P CB 0.305 32.069 31.700 0.108 0.000 0.851 186 A N 0.218 123.149 122.820 0.185 0.000 2.425 186 A HA 0.448 4.768 4.320 0.001 0.000 0.249 186 A C 1.792 179.551 177.584 0.291 0.000 1.084 186 A CA 0.323 52.469 52.037 0.182 0.000 0.781 186 A CB -0.023 19.045 19.000 0.113 0.000 1.019 186 A HN 0.153 nan 8.150 nan 0.000 0.490 187 A N 2.033 124.994 122.820 0.234 0.000 1.903 187 A HA -0.254 4.066 4.320 0.001 0.000 0.219 187 A C 2.120 179.952 177.584 0.414 0.000 1.191 187 A CA 2.457 54.659 52.037 0.276 0.000 0.638 187 A CB -0.524 18.605 19.000 0.216 0.000 0.823 187 A HN 0.980 nan 8.150 nan 0.000 0.451 188 R N 0.460 121.084 120.500 0.206 0.000 2.170 188 R HA -0.142 4.199 4.340 0.001 0.000 0.242 188 R C 0.937 177.273 176.300 0.059 0.000 1.145 188 R CA 1.967 58.028 56.100 -0.064 0.000 0.984 188 R CB -0.613 29.553 30.300 -0.224 0.000 0.869 188 R HN 0.593 nan 8.270 nan 0.000 0.455 189 D N -1.038 119.455 120.400 0.156 0.000 2.317 189 D HA -0.119 4.522 4.640 0.001 0.000 0.211 189 D C 0.554 176.854 176.300 0.000 0.000 0.966 189 D CA 0.767 54.803 54.000 0.060 0.000 0.876 189 D CB -0.068 40.743 40.800 0.018 0.000 0.927 189 D HN 0.346 nan 8.370 nan 0.000 0.519 190 Y N -0.488 119.797 120.300 -0.025 0.000 2.477 190 Y HA 0.160 4.710 4.550 0.001 0.000 0.303 190 Y C -0.052 175.528 175.900 -0.533 0.000 1.202 190 Y CA 0.174 58.117 58.100 -0.262 0.000 1.282 190 Y CB -0.406 37.834 38.460 -0.368 0.000 1.071 190 Y HN -0.218 nan 8.280 nan 0.000 0.510 191 F N -2.118 117.899 119.950 0.112 0.000 2.619 191 F HA 0.412 4.940 4.527 0.001 0.000 0.308 191 F C -0.324 175.476 175.800 -0.000 0.000 1.097 191 F CA -2.315 55.739 58.000 0.089 0.000 0.953 191 F CB 0.929 40.019 39.000 0.150 0.000 1.287 191 F HN -0.369 nan 8.300 nan 0.000 0.446 192 V N 0.903 120.950 119.914 0.222 0.000 2.901 192 V HA 0.275 4.396 4.120 0.001 0.000 0.307 192 V C -2.202 173.922 176.094 0.050 0.000 1.084 192 V CA -1.322 61.045 62.300 0.112 0.000 1.184 192 V CB -0.268 31.637 31.823 0.138 0.000 0.941 192 V HN 0.557 nan 8.190 nan 0.000 0.493 193 P HA 0.091 nan 4.420 nan 0.000 0.268 193 P C 0.263 177.566 177.300 0.005 0.000 1.208 193 P CA 0.063 63.161 63.100 -0.004 0.000 0.777 193 P CB 0.586 32.288 31.700 0.002 0.000 0.875 194 D N 1.721 122.117 120.400 -0.006 0.000 2.191 194 D HA -0.234 4.407 4.640 0.001 0.000 0.190 194 D C 1.273 177.589 176.300 0.028 0.000 1.007 194 D CA 2.096 56.103 54.000 0.011 0.000 0.865 194 D CB -0.856 39.952 40.800 0.013 0.000 0.929 194 D HN 0.619 nan 8.370 nan 0.000 0.447 195 N N -0.162 118.555 118.700 0.028 0.000 2.575 195 N HA -0.085 4.655 4.740 0.001 0.000 0.192 195 N C 1.208 176.750 175.510 0.053 0.000 1.200 195 N CA 0.357 53.430 53.050 0.038 0.000 0.897 195 N CB -0.004 38.500 38.487 0.030 0.000 0.990 195 N HN 0.214 nan 8.380 nan 0.000 0.449 196 Q N -0.320 119.515 119.800 0.059 0.000 2.246 196 Q HA 0.316 4.657 4.340 0.001 0.000 0.222 196 Q C -0.498 175.572 176.000 0.116 0.000 0.851 196 Q CA -0.155 55.700 55.803 0.088 0.000 0.945 196 Q CB 0.548 29.338 28.738 0.087 0.000 1.122 196 Q HN 0.396 nan 8.270 nan 0.000 0.508 197 L N 2.608 123.875 121.223 0.074 0.000 2.322 197 L HA 0.481 4.822 4.340 0.001 0.000 0.279 197 L C -2.111 174.831 176.870 0.121 0.000 1.036 197 L CA -2.015 52.861 54.840 0.060 0.000 0.807 197 L CB 1.070 43.081 42.059 -0.080 0.000 1.226 197 L HN 0.005 nan 8.230 nan 0.000 0.433 198 P HA 0.257 nan 4.420 nan 0.000 0.279 198 P C -2.430 174.964 177.300 0.156 0.000 1.252 198 P CA -1.784 61.443 63.100 0.211 0.000 0.811 198 P CB 0.660 32.559 31.700 0.332 0.000 1.035 199 P HA -0.128 nan 4.420 nan 0.000 0.217 199 P C 1.550 178.910 177.300 0.100 0.000 1.148 199 P CA 1.447 64.608 63.100 0.103 0.000 0.834 199 P CB -0.105 31.649 31.700 0.090 0.000 0.783 200 L N -2.024 119.239 121.223 0.067 0.000 2.376 200 L HA -0.075 4.266 4.340 0.001 0.000 0.219 200 L C 1.940 178.916 176.870 0.176 0.000 1.133 200 L CA 0.924 55.763 54.840 -0.001 0.000 0.816 200 L CB -0.573 41.200 42.059 -0.477 0.000 0.933 200 L HN 0.044 nan 8.230 nan 0.000 0.449 201 I N -0.841 119.837 120.570 0.181 0.000 2.685 201 I HA -0.104 4.067 4.170 0.001 0.000 0.251 201 I C 2.475 178.615 176.117 0.038 0.000 1.102 201 I CA 0.818 62.173 61.300 0.092 0.000 1.442 201 I CB -0.915 37.009 38.000 -0.126 0.000 1.194 201 I HN 0.272 nan 8.210 nan 0.000 0.448 202 Q N 0.553 120.382 119.800 0.048 0.000 2.172 202 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 202 Q C 2.115 178.174 176.000 0.098 0.000 0.964 202 Q CA 1.947 57.785 55.803 0.057 0.000 0.855 202 Q CB 0.393 29.165 28.738 0.057 0.000 0.918 202 Q HN 0.423 nan 8.270 nan 0.000 0.444 203 S N -2.122 113.660 115.700 0.136 0.000 3.313 203 S HA 0.473 4.944 4.470 0.001 0.000 0.247 203 S C 0.392 175.161 174.600 0.281 0.000 1.058 203 S CA 0.850 59.179 58.200 0.215 0.000 0.794 203 S CB 0.719 64.043 63.200 0.206 0.000 0.842 203 S HN 0.559 nan 8.310 nan 0.000 0.526 204 G N 0.520 109.433 108.800 0.189 0.000 2.350 204 G HA2 0.252 4.212 3.960 0.001 0.000 0.282 204 G HA3 0.252 4.212 3.960 0.001 0.000 0.282 204 G C -1.766 173.034 174.900 -0.167 0.000 1.314 204 G CA -0.529 44.540 45.100 -0.051 0.000 0.915 204 G HN 0.597 nan 8.290 nan 0.000 0.499 205 F N 1.041 120.506 119.950 -0.810 0.000 2.458 205 F HA 0.638 5.165 4.527 0.001 0.000 0.336 205 F C -0.041 175.491 175.800 -0.446 0.000 1.114 205 F CA -1.002 56.504 58.000 -0.823 0.000 0.987 205 F CB 1.490 39.469 39.000 -1.700 0.000 1.130 205 F HN 0.388 nan 8.300 nan 0.000 0.458 206 N N 7.932 126.269 118.700 -0.604 0.000 2.558 206 N HA 0.260 5.001 4.740 0.001 0.000 0.233 206 N C -2.579 172.269 175.510 -1.103 0.000 1.038 206 N CA -1.458 51.264 53.050 -0.545 0.000 0.934 206 N CB 0.710 39.083 38.487 -0.190 0.000 1.175 206 N HN 0.304 nan 8.380 nan 0.000 0.512 207 P HA 0.091 nan 4.420 nan 0.000 0.274 207 P C -0.694 176.307 177.300 -0.499 0.000 1.237 207 P CA -0.340 62.124 63.100 -1.060 0.000 0.793 207 P CB 1.291 32.613 31.700 -0.629 0.000 0.977 208 S N 1.400 116.782 115.700 -0.531 0.000 2.511 208 S HA 0.610 5.081 4.470 0.001 0.000 0.233 208 S C -1.619 172.596 174.600 -0.641 0.000 1.104 208 S CA -0.454 57.544 58.200 -0.336 0.000 1.129 208 S CB -0.770 62.329 63.200 -0.168 0.000 1.159 208 S HN 0.183 nan 8.310 nan 0.000 0.451 209 F N 2.869 122.661 119.950 -0.263 0.000 2.588 209 F HA 0.699 5.227 4.527 0.001 0.000 0.314 209 F C -0.006 175.686 175.800 -0.180 0.000 1.069 209 F CA -0.823 56.938 58.000 -0.397 0.000 0.931 209 F CB 1.633 40.124 39.000 -0.849 0.000 1.260 209 F HN 0.302 nan 8.300 nan 0.000 0.465 210 I N 0.893 121.527 120.570 0.108 0.000 2.689 210 I HA 0.614 4.785 4.170 0.001 0.000 0.299 210 I C -0.922 175.407 176.117 0.354 0.000 1.059 210 I CA -0.462 60.941 61.300 0.171 0.000 1.055 210 I CB 2.723 40.777 38.000 0.090 0.000 1.243 210 I HN 0.695 nan 8.210 nan 0.000 0.425 211 T N 0.190 114.890 114.554 0.242 0.000 2.993 211 T HA 0.496 4.847 4.350 0.001 0.000 0.312 211 T C -0.689 174.037 174.700 0.043 0.000 1.115 211 T CA -0.708 61.521 62.100 0.214 0.000 1.027 211 T CB 1.632 70.640 68.868 0.234 0.000 1.116 211 T HN 0.404 nan 8.240 nan 0.000 0.464 212 T N 3.827 118.360 114.554 -0.034 0.000 2.799 212 T HA 0.551 4.902 4.350 0.001 0.000 0.286 212 T C -0.060 174.591 174.700 -0.081 0.000 0.973 212 T CA -0.698 61.325 62.100 -0.128 0.000 1.035 212 T CB 0.500 69.132 68.868 -0.395 0.000 0.932 212 T HN 0.553 nan 8.240 nan 0.000 0.469 213 L N 3.503 124.706 121.223 -0.033 0.000 2.272 213 L HA 0.494 4.835 4.340 0.001 0.000 0.289 213 L C 0.614 177.568 176.870 0.140 0.000 1.032 213 L CA -0.724 54.148 54.840 0.055 0.000 0.810 213 L CB 1.257 43.350 42.059 0.057 0.000 1.205 213 L HN 0.715 nan 8.230 nan 0.000 0.422 214 S N 1.682 117.423 115.700 0.069 0.000 2.509 214 S HA 0.495 4.966 4.470 0.001 0.000 0.297 214 S C -0.754 173.763 174.600 -0.138 0.000 1.118 214 S CA -0.688 57.506 58.200 -0.010 0.000 1.074 214 S CB 1.674 64.889 63.200 0.026 0.000 1.038 214 S HN 0.708 nan 8.310 nan 0.000 0.498 215 H N 0.970 119.705 119.070 -0.559 0.000 3.018 215 H HA 0.425 4.982 4.556 0.002 0.000 0.334 215 H C -0.337 174.656 175.328 -0.558 0.000 0.983 215 H CA 0.112 55.721 56.048 -0.731 0.000 1.363 215 H CB 1.160 29.900 29.762 -1.703 0.000 1.668 215 H HN 0.986 nan 8.280 nan 0.000 0.513 216 E N 5.057 124.841 120.200 -0.694 0.000 2.493 216 E HA 0.051 4.402 4.350 0.001 0.000 0.255 216 E C -0.160 176.052 176.600 -0.647 0.000 0.999 216 E CA -0.182 55.902 56.400 -0.526 0.000 0.934 216 E CB -0.029 29.452 29.700 -0.365 0.000 0.940 216 E HN 0.615 nan 8.360 nan 0.000 0.473 217 K N 0.949 121.134 120.400 -0.359 0.000 2.485 217 K HA 0.326 4.646 4.320 0.001 0.000 0.277 217 K C 1.484 177.988 176.600 -0.160 0.000 0.990 217 K CA 0.849 57.017 56.287 -0.197 0.000 0.994 217 K CB 0.657 33.097 32.500 -0.101 0.000 0.906 217 K HN 1.073 nan 8.250 nan 0.000 0.488 218 G N 2.297 111.070 108.800 -0.044 0.000 2.284 218 G HA2 -0.377 3.583 3.960 0.001 0.000 0.261 218 G HA3 -0.377 3.583 3.960 0.001 0.000 0.261 218 G C 0.507 175.385 174.900 -0.036 0.000 0.997 218 G CA 0.573 45.662 45.100 -0.019 0.000 0.621 218 G HN 0.617 nan 8.290 nan 0.000 0.534 219 K N 1.293 121.589 120.400 -0.174 0.000 3.233 219 K HA 0.465 4.786 4.320 0.001 0.000 0.283 219 K C 0.875 177.524 176.600 0.082 0.000 1.209 219 K CA 0.744 56.947 56.287 -0.140 0.000 1.197 219 K CB -1.091 31.235 32.500 -0.289 0.000 1.431 219 K HN 1.709 nan 8.250 nan 0.000 0.326 220 G N 1.386 110.290 108.800 0.173 0.000 2.784 220 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 220 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 220 G C -0.432 174.670 174.900 0.336 0.000 1.156 220 G CA -0.665 44.582 45.100 0.244 0.000 0.757 220 G HN 0.388 nan 8.290 nan 0.000 0.642 221 D N 0.478 121.004 120.400 0.211 0.000 2.301 221 D HA 0.112 4.753 4.640 0.001 0.000 0.206 221 D C 1.155 177.560 176.300 0.176 0.000 0.979 221 D CA 1.165 55.271 54.000 0.177 0.000 0.874 221 D CB 0.292 41.137 40.800 0.075 0.000 0.968 221 D HN 0.535 nan 8.370 nan 0.000 0.510 222 K N -0.299 120.196 120.400 0.158 0.000 2.375 222 K HA 0.589 4.909 4.320 0.001 0.000 0.249 222 K C -0.776 175.911 176.600 0.145 0.000 0.942 222 K CA -0.552 55.765 56.287 0.051 0.000 0.806 222 K CB 2.967 35.470 32.500 0.006 0.000 1.227 222 K HN -0.217 nan 8.250 nan 0.000 0.430 223 S N 0.875 116.618 115.700 0.072 0.000 2.618 223 S HA 0.427 4.898 4.470 0.001 0.000 0.277 223 S C -1.730 172.940 174.600 0.116 0.000 1.138 223 S CA -0.712 57.611 58.200 0.206 0.000 0.844 223 S CB 1.444 64.933 63.200 0.482 0.000 1.127 223 S HN 0.554 nan 8.310 nan 0.000 0.474 224 E N 0.748 121.045 120.200 0.162 0.000 2.317 224 E HA 0.674 5.025 4.350 0.001 0.000 0.270 224 E C -1.527 175.200 176.600 0.212 0.000 0.885 224 E CA -0.654 55.787 56.400 0.068 0.000 0.760 224 E CB 1.958 31.658 29.700 0.001 0.000 1.227 224 E HN 0.494 nan 8.360 nan 0.000 0.434 225 F N -1.275 118.731 119.950 0.093 0.000 2.713 225 F HA 0.571 5.098 4.527 0.000 0.000 0.311 225 F C -1.208 174.698 175.800 0.176 0.000 1.141 225 F CA -0.998 57.074 58.000 0.121 0.000 0.939 225 F CB 1.319 40.392 39.000 0.121 0.000 1.325 225 F HN 0.184 nan 8.300 nan 0.000 0.453 226 E N 1.982 122.379 120.200 0.330 0.000 2.210 226 E HA 0.599 4.950 4.350 0.001 0.000 0.266 226 E C -1.330 175.487 176.600 0.362 0.000 0.883 226 E CA -0.794 55.751 56.400 0.242 0.000 0.761 226 E CB 3.116 32.894 29.700 0.129 0.000 1.156 226 E HN 0.568 nan 8.360 nan 0.000 0.412 227 I N 2.085 122.886 120.570 0.384 0.000 2.378 227 I HA 0.278 4.449 4.170 0.001 0.000 0.291 227 I C -0.316 175.936 176.117 0.226 0.000 0.992 227 I CA -0.391 61.119 61.300 0.350 0.000 1.154 227 I CB 1.841 40.087 38.000 0.410 0.000 1.315 227 I HN 0.330 nan 8.210 nan 0.000 0.448 228 T N 5.377 120.080 114.554 0.249 0.000 2.807 228 T HA 0.516 4.867 4.350 0.001 0.000 0.279 228 T C -0.870 174.071 174.700 0.401 0.000 0.993 228 T CA -0.475 61.758 62.100 0.221 0.000 0.970 228 T CB 0.855 69.812 68.868 0.149 0.000 0.950 228 T HN 0.261 nan 8.240 nan 0.000 0.441 229 Y N 0.936 121.274 120.300 0.063 0.000 2.409 229 Y HA 0.684 5.234 4.550 0.001 0.000 0.343 229 Y C 0.824 176.756 175.900 0.053 0.000 0.973 229 Y CA -0.930 57.205 58.100 0.058 0.000 1.064 229 Y CB 2.474 40.966 38.460 0.053 0.000 1.207 229 Y HN 0.940 nan 8.280 nan 0.000 0.452 230 G N 2.211 111.120 108.800 0.182 0.000 2.435 230 G HA2 0.624 4.585 3.960 0.001 0.000 0.296 230 G HA3 0.624 4.585 3.960 0.001 0.000 0.296 230 G C -1.979 172.959 174.900 0.064 0.000 1.240 230 G CA -1.200 43.967 45.100 0.112 0.000 0.872 230 G HN 0.671 nan 8.290 nan 0.000 0.480 231 R N -0.965 119.519 120.500 -0.027 0.000 2.692 231 R HA 0.621 4.962 4.340 0.001 0.000 0.269 231 R C -1.952 174.262 176.300 -0.142 0.000 1.030 231 R CA -1.114 54.897 56.100 -0.148 0.000 0.882 231 R CB 1.215 31.334 30.300 -0.300 0.000 1.250 231 R HN 0.338 nan 8.270 nan 0.000 0.465 232 N N 2.079 120.675 118.700 -0.173 0.000 2.417 232 N HA 0.350 5.090 4.740 0.001 0.000 0.274 232 N C -0.793 174.577 175.510 -0.233 0.000 0.987 232 N CA -0.593 52.354 53.050 -0.172 0.000 0.912 232 N CB 1.450 39.861 38.487 -0.128 0.000 1.177 232 N HN 0.464 nan 8.380 nan 0.000 0.490 233 M N 0.945 120.384 119.600 -0.269 0.000 2.300 233 M HA 0.390 4.871 4.480 0.001 0.000 0.348 233 M C -0.150 175.867 176.300 -0.471 0.000 1.151 233 M CA -0.570 54.523 55.300 -0.345 0.000 1.046 233 M CB 1.045 33.484 32.600 -0.268 0.000 1.647 233 M HN 0.279 nan 8.290 nan 0.000 0.451 234 D N 1.537 121.491 120.400 -0.742 0.000 2.437 234 D HA 0.792 5.433 4.640 0.001 0.000 0.259 234 D C -0.772 175.091 176.300 -0.729 0.000 1.118 234 D CA -0.167 53.334 54.000 -0.831 0.000 1.017 234 D CB 1.611 41.684 40.800 -1.212 0.000 1.120 234 D HN 0.704 nan 8.370 nan 0.000 0.541 235 A N 0.211 122.760 122.820 -0.451 0.000 2.381 235 A HA 0.606 4.927 4.320 0.001 0.000 0.299 235 A C -0.712 176.719 177.584 -0.254 0.000 1.049 235 A CA -0.624 51.184 52.037 -0.382 0.000 0.715 235 A CB 1.187 19.926 19.000 -0.435 0.000 1.222 235 A HN 0.351 nan 8.150 nan 0.000 0.428 236 T N 1.972 116.483 114.554 -0.071 0.000 2.823 236 T HA 0.610 4.961 4.350 0.001 0.000 0.279 236 T C -1.297 173.427 174.700 0.041 0.000 0.998 236 T CA 0.142 62.333 62.100 0.153 0.000 0.994 236 T CB 0.505 69.693 68.868 0.534 0.000 0.960 236 T HN 0.400 nan 8.240 nan 0.000 0.448 237 Y N 1.122 121.635 120.300 0.356 0.000 2.332 237 Y HA 0.615 5.165 4.550 0.001 0.000 0.326 237 Y C 0.161 176.239 175.900 0.296 0.000 0.978 237 Y CA -1.043 57.246 58.100 0.314 0.000 1.205 237 Y CB 1.314 39.890 38.460 0.194 0.000 1.131 237 Y HN 0.817 nan 8.280 nan 0.000 0.462 238 A N 3.803 126.849 122.820 0.377 0.000 2.356 238 A HA 0.959 5.280 4.320 0.001 0.000 0.323 238 A C -1.539 176.218 177.584 0.288 0.000 1.119 238 A CA -0.777 51.375 52.037 0.193 0.000 0.790 238 A CB 1.165 20.088 19.000 -0.128 0.000 1.273 238 A HN 0.817 nan 8.150 nan 0.000 0.452 239 Y N -1.977 118.389 120.300 0.110 0.000 2.638 239 Y HA 0.534 5.085 4.550 0.001 0.000 0.334 239 Y C -1.436 174.586 175.900 0.203 0.000 1.182 239 Y CA -1.380 56.804 58.100 0.141 0.000 1.102 239 Y CB 0.621 39.105 38.460 0.041 0.000 1.343 239 Y HN 0.396 nan 8.280 nan 0.000 0.463 240 V N 3.158 123.238 119.914 0.275 0.000 2.364 240 V HA 0.477 4.598 4.120 0.001 0.000 0.272 240 V C 0.029 176.218 176.094 0.159 0.000 1.036 240 V CA 0.055 62.423 62.300 0.114 0.000 0.880 240 V CB 0.941 32.833 31.823 0.115 0.000 0.991 240 V HN 0.982 nan 8.190 nan 0.000 0.460 245 L N 1.960 123.146 121.223 -0.061 0.000 2.367 245 L HA 0.843 5.184 4.340 0.001 0.000 0.275 245 L C 0.615 177.421 176.870 -0.107 0.000 1.129 245 L CA 0.255 55.045 54.840 -0.083 0.000 0.839 245 L CB 1.389 43.425 42.059 -0.037 0.000 1.133 245 L HN 1.246 nan 8.230 nan 0.000 0.453 246 A N 4.986 127.613 122.820 -0.323 0.000 2.340 246 A HA 0.835 5.156 4.320 0.001 0.000 0.331 246 A C -1.237 176.194 177.584 -0.255 0.000 1.140 246 A CA -0.556 51.295 52.037 -0.311 0.000 0.801 246 A CB 1.504 20.148 19.000 -0.594 0.000 1.234 246 A HN 0.596 nan 8.150 nan 0.000 0.469 247 V N 1.698 121.548 119.914 -0.106 0.000 2.612 247 V HA 0.377 4.497 4.120 0.001 0.000 0.301 247 V C -0.506 175.462 176.094 -0.210 0.000 1.059 247 V CA -0.687 61.524 62.300 -0.148 0.000 0.886 247 V CB 1.481 33.149 31.823 -0.258 0.000 1.007 247 V HN 0.908 nan 8.190 nan 0.000 0.426 248 D N 2.093 122.534 120.400 0.068 0.000 2.569 248 D HA 0.897 5.538 4.640 0.001 0.000 0.266 248 D C -0.413 176.015 176.300 0.214 0.000 1.164 248 D CA -0.652 53.406 54.000 0.096 0.000 1.071 248 D CB 2.528 43.406 40.800 0.130 0.000 1.183 248 D HN 0.756 nan 8.370 nan 0.000 0.613 249 R N 0.100 120.735 120.500 0.225 0.000 2.560 249 R HA 0.262 4.602 4.340 0.001 0.000 0.267 249 R C -1.672 174.749 176.300 0.202 0.000 1.150 249 R CA -0.641 55.596 56.100 0.229 0.000 0.997 249 R CB 1.291 31.684 30.300 0.155 0.000 1.250 249 R HN 0.224 nan 8.270 nan 0.000 0.433 250 K N 3.538 124.062 120.400 0.206 0.000 2.263 250 K HA 0.180 4.501 4.320 0.001 0.000 0.272 250 K C -1.103 175.489 176.600 -0.012 0.000 1.033 250 K CA -0.567 55.790 56.287 0.117 0.000 0.884 250 K CB 0.737 33.334 32.500 0.161 0.000 1.107 250 K HN 0.724 nan 8.250 nan 0.000 0.460 251 H N 3.610 122.601 119.070 -0.131 0.000 2.582 251 H HA 0.007 4.564 4.556 0.001 0.000 0.345 251 H C -0.432 174.755 175.328 -0.236 0.000 1.104 251 H CA 0.743 56.630 56.048 -0.269 0.000 1.390 251 H CB 0.795 30.402 29.762 -0.258 0.000 1.461 251 H HN 0.781 nan 8.280 nan 0.000 0.551 252 D N 2.558 122.503 120.400 -0.758 0.000 2.723 252 D HA -0.208 4.433 4.640 0.001 0.000 0.236 252 D C 1.206 177.347 176.300 -0.265 0.000 1.138 252 D CA 0.668 54.380 54.000 -0.481 0.000 0.676 252 D CB -1.124 39.465 40.800 -0.351 0.000 1.069 252 D HN 0.725 nan 8.370 nan 0.000 0.430 253 A N 0.260 122.925 122.820 -0.259 0.000 1.849 253 A HA 0.084 4.404 4.320 0.001 0.000 0.217 253 A C 1.377 178.877 177.584 -0.140 0.000 1.202 253 A CA 2.236 54.176 52.037 -0.161 0.000 0.629 253 A CB -0.537 18.360 19.000 -0.172 0.000 0.834 253 A HN 0.771 nan 8.150 nan 0.000 0.447 254 F N 0.190 120.038 119.950 -0.170 0.000 2.430 254 F HA 0.700 5.227 4.527 0.001 0.000 0.362 254 F C -0.155 175.556 175.800 -0.148 0.000 1.103 254 F CA -0.858 57.062 58.000 -0.134 0.000 1.045 254 F CB 0.104 39.032 39.000 -0.120 0.000 1.276 254 F HN 0.305 nan 8.300 nan 0.000 0.444 255 K N 2.299 122.624 120.400 -0.126 0.000 2.118 255 K HA 0.464 4.785 4.320 0.001 0.000 0.267 255 K C 0.088 176.641 176.600 -0.079 0.000 0.991 255 K CA -0.319 55.898 56.287 -0.117 0.000 0.916 255 K CB 0.724 33.158 32.500 -0.110 0.000 1.041 255 K HN 0.752 nan 8.250 nan 0.000 0.455 256 N N -0.015 118.645 118.700 -0.067 0.000 2.758 256 N HA -0.184 4.557 4.740 0.001 0.000 0.248 256 N C -0.860 174.631 175.510 -0.032 0.000 1.076 256 N CA 1.183 54.211 53.050 -0.038 0.000 0.696 256 N CB -1.557 36.915 38.487 -0.026 0.000 0.979 256 N HN 0.729 nan 8.380 nan 0.000 0.550 257 R N 0.771 121.244 120.500 -0.045 0.000 2.459 257 R HA 0.380 4.721 4.340 0.001 0.000 0.301 257 R C 0.310 176.609 176.300 -0.003 0.000 1.286 257 R CA 0.166 56.247 56.100 -0.033 0.000 1.046 257 R CB -0.732 29.537 30.300 -0.053 0.000 1.071 257 R HN 0.519 nan 8.270 nan 0.000 0.512 258 N N -0.392 118.315 118.700 0.011 0.000 2.262 258 N HA 0.613 5.354 4.740 0.001 0.000 0.295 258 N C -1.675 173.858 175.510 0.039 0.000 1.161 258 N CA -0.866 52.208 53.050 0.040 0.000 0.767 258 N CB 2.645 41.156 38.487 0.040 0.000 1.499 258 N HN 0.305 nan 8.380 nan 0.000 0.476 259 V N 0.924 120.874 119.914 0.060 0.000 2.604 259 V HA 0.562 4.682 4.120 0.001 0.000 0.305 259 V C -0.913 175.197 176.094 0.027 0.000 1.043 259 V CA 0.042 62.358 62.300 0.027 0.000 0.888 259 V CB 1.869 33.699 31.823 0.012 0.000 0.995 259 V HN 0.676 nan 8.190 nan 0.000 0.429 260 T N 5.656 120.208 114.554 -0.002 0.000 2.807 260 T HA 0.640 4.990 4.350 0.001 0.000 0.279 260 T C -0.896 173.766 174.700 -0.064 0.000 0.993 260 T CA -0.302 61.796 62.100 -0.003 0.000 0.970 260 T CB 1.502 70.372 68.868 0.004 0.000 0.950 260 T HN 0.541 nan 8.240 nan 0.000 0.441 261 V N 2.900 122.764 119.914 -0.084 0.000 2.444 261 V HA 0.520 4.641 4.120 0.001 0.000 0.294 261 V C 0.053 175.929 176.094 -0.364 0.000 1.022 261 V CA -0.913 61.229 62.300 -0.263 0.000 0.850 261 V CB 1.788 33.413 31.823 -0.330 0.000 0.992 261 V HN 0.657 nan 8.190 nan 0.000 0.426 262 K N 4.309 124.452 120.400 -0.428 0.000 2.183 262 K HA 0.636 4.957 4.320 0.001 0.000 0.274 262 K C -1.460 174.763 176.600 -0.628 0.000 1.009 262 K CA -0.334 55.728 56.287 -0.374 0.000 0.888 262 K CB 1.074 33.441 32.500 -0.223 0.000 1.078 262 K HN 0.583 nan 8.250 nan 0.000 0.459 263 Y N 0.966 120.946 120.300 -0.533 0.000 2.485 263 Y HA 0.410 4.960 4.550 0.001 0.000 0.345 263 Y C 0.350 175.876 175.900 -0.623 0.000 0.998 263 Y CA -0.871 56.838 58.100 -0.652 0.000 1.059 263 Y CB 2.125 39.944 38.460 -1.067 0.000 1.234 263 Y HN 0.672 nan 8.280 nan 0.000 0.461 264 E N 1.848 121.886 120.200 -0.270 0.000 2.158 264 E HA 0.491 4.842 4.350 0.001 0.000 0.271 264 E C -1.666 174.795 176.600 -0.232 0.000 0.911 264 E CA -0.769 55.498 56.400 -0.221 0.000 0.767 264 E CB 1.781 31.390 29.700 -0.152 0.000 1.120 264 E HN 0.507 nan 8.360 nan 0.000 0.405 265 V N 5.273 125.046 119.914 -0.235 0.000 2.439 265 V HA 0.337 4.457 4.120 0.001 0.000 0.282 265 V C -0.740 175.072 176.094 -0.469 0.000 1.039 265 V CA -0.623 61.456 62.300 -0.369 0.000 0.913 265 V CB 1.506 32.975 31.823 -0.590 0.000 0.983 265 V HN 0.698 nan 8.190 nan 0.000 0.460 266 N N 5.904 124.378 118.700 -0.376 0.000 2.546 266 N HA 0.202 4.943 4.740 0.001 0.000 0.238 266 N C 0.391 175.673 175.510 -0.381 0.000 0.984 266 N CA -0.301 52.553 53.050 -0.326 0.000 0.935 266 N CB 0.860 39.215 38.487 -0.219 0.000 1.122 266 N HN 0.882 nan 8.380 nan 0.000 0.510 267 W N 2.052 123.249 121.300 -0.171 0.000 2.363 267 W HA -0.165 4.497 4.660 0.002 0.000 0.296 267 W C 2.442 178.710 176.519 -0.417 0.000 1.212 267 W CA 0.321 57.535 57.345 -0.218 0.000 1.260 267 W CB -0.068 29.211 29.460 -0.301 0.000 1.131 267 W HN 0.351 nan 8.180 nan 0.000 0.530 268 K N 0.332 120.654 120.400 -0.130 0.000 2.031 268 K HA -0.103 4.218 4.320 0.001 0.000 0.205 268 K C 1.914 178.230 176.600 -0.473 0.000 1.049 268 K CA 1.860 58.014 56.287 -0.222 0.000 0.939 268 K CB -1.112 31.336 32.500 -0.087 0.000 0.717 268 K HN 0.361 nan 8.250 nan 0.000 0.438 269 T N -2.741 111.555 114.554 -0.429 0.000 3.086 269 T HA 0.118 4.469 4.350 0.001 0.000 0.250 269 T C -0.121 174.293 174.700 -0.477 0.000 1.074 269 T CA 0.122 61.992 62.100 -0.383 0.000 0.988 269 T CB -0.525 68.218 68.868 -0.208 0.000 0.988 269 T HN 0.588 nan 8.240 nan 0.000 0.530 270 H N 0.988 119.736 119.070 -0.535 0.000 2.677 270 H HA -0.101 4.455 4.556 0.001 0.000 0.321 270 H C -0.402 174.446 175.328 -0.800 0.000 1.171 270 H CA 0.985 56.277 56.048 -1.259 0.000 1.139 270 H CB -2.035 27.075 29.762 -1.087 0.000 1.515 270 H HN 0.685 nan 8.280 nan 0.000 0.423 271 E N -0.144 119.847 120.200 -0.348 0.000 2.312 271 E HA 0.662 5.013 4.350 0.001 0.000 0.267 271 E C -0.344 176.244 176.600 -0.021 0.000 0.894 271 E CA -1.107 55.244 56.400 -0.081 0.000 0.773 271 E CB 2.947 32.581 29.700 -0.110 0.000 1.241 271 E HN 0.035 nan 8.360 nan 0.000 0.432 272 V N 1.343 121.226 119.914 -0.052 0.000 2.525 272 V HA 0.348 4.468 4.120 0.001 0.000 0.299 272 V C -0.431 175.583 176.094 -0.133 0.000 1.034 272 V CA -0.929 61.232 62.300 -0.232 0.000 0.863 272 V CB 1.520 32.901 31.823 -0.736 0.000 0.999 272 V HN 0.333 nan 8.190 nan 0.000 0.423 273 K N 4.153 124.481 120.400 -0.120 0.000 2.259 273 K HA 0.704 5.025 4.320 0.001 0.000 0.249 273 K C -0.456 176.099 176.600 -0.075 0.000 0.942 273 K CA -0.616 55.630 56.287 -0.069 0.000 0.816 273 K CB 2.653 35.099 32.500 -0.090 0.000 1.155 273 K HN 0.665 nan 8.250 nan 0.000 0.428 274 I N 2.740 123.255 120.570 -0.092 0.000 2.474 274 I HA 0.197 4.368 4.170 0.001 0.000 0.287 274 I C 1.414 177.404 176.117 -0.211 0.000 1.048 274 I CA 0.220 61.375 61.300 -0.241 0.000 1.383 274 I CB 0.981 38.855 38.000 -0.210 0.000 1.412 274 I HN 0.631 nan 8.210 nan 0.000 0.531 275 K N 3.171 123.412 120.400 -0.264 0.000 2.329 275 K HA 0.172 4.493 4.320 0.001 0.000 0.198 275 K C 0.029 176.528 176.600 -0.169 0.000 1.085 275 K CA 0.380 56.555 56.287 -0.187 0.000 0.961 275 K CB 0.560 32.954 32.500 -0.177 0.000 0.971 275 K HN 0.779 nan 8.250 nan 0.000 0.502 276 S N -0.132 115.441 115.700 -0.212 0.000 2.567 276 S HA 0.498 4.969 4.470 0.001 0.000 0.270 276 S C -0.900 173.586 174.600 -0.189 0.000 1.152 276 S CA -1.059 57.042 58.200 -0.166 0.000 0.835 276 S CB 1.661 64.787 63.200 -0.123 0.000 1.115 276 S HN -0.054 nan 8.310 nan 0.000 0.459 277 I N 0.909 121.398 120.570 -0.136 0.000 2.468 277 I HA 0.675 4.846 4.170 0.001 0.000 0.285 277 I C 0.188 176.258 176.117 -0.078 0.000 1.039 277 I CA -0.494 60.735 61.300 -0.118 0.000 1.074 277 I CB 0.308 38.250 38.000 -0.098 0.000 1.228 277 I HN 0.946 nan 8.210 nan 0.000 0.436 278 T N 0.000 114.515 114.554 -0.065 0.000 3.816 278 T HA 0.000 4.351 4.350 0.001 0.000 0.228 278 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 278 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 278 T HN 0.000 nan 8.240 nan 0.000 0.658