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 2g6x_1_A DATA FIRST_RESID 3 DATA SEQUENCE AMEIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINNGG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVMGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNDLDG DATA SEQUENCE SFTRTFSLRD GGYYSSVVDS HMHFKSAIHP SILQNGGPMF AFRRVEEDHS DATA SEQUENCE NTELGIVEYQ HAFKTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.646 177.584 0.103 0.000 1.274 3 A CA 0.000 52.086 52.037 0.081 0.000 0.836 3 A CB 0.000 19.021 19.000 0.036 0.000 0.831 4 M N 0.620 120.305 119.600 0.141 0.000 2.464 4 M HA 0.494 4.974 4.480 0.001 0.000 0.308 4 M C -1.040 175.310 176.300 0.084 0.000 1.127 4 M CA -0.237 55.158 55.300 0.159 0.000 0.913 4 M CB 1.961 34.745 32.600 0.307 0.000 1.689 4 M HN 0.769 nan 8.290 nan 0.000 0.445 5 E N 4.030 124.263 120.200 0.055 0.000 2.331 5 E HA 0.397 4.747 4.350 0.001 0.000 0.272 5 E C -1.129 175.456 176.600 -0.026 0.000 1.036 5 E CA -0.201 56.196 56.400 -0.006 0.000 0.864 5 E CB 1.288 30.987 29.700 -0.002 0.000 1.035 5 E HN 0.544 nan 8.360 nan 0.000 0.408 6 I N 2.280 122.772 120.570 -0.131 0.000 2.378 6 I HA 0.237 4.407 4.170 0.001 0.000 0.291 6 I C -0.112 175.914 176.117 -0.151 0.000 0.992 6 I CA -0.482 60.682 61.300 -0.226 0.000 1.154 6 I CB 1.356 39.038 38.000 -0.529 0.000 1.315 6 I HN 0.388 nan 8.210 nan 0.000 0.448 7 E N 4.761 124.915 120.200 -0.077 0.000 2.171 7 E HA 0.519 4.869 4.350 0.001 0.000 0.271 7 E C -1.530 175.067 176.600 -0.005 0.000 0.916 7 E CA -0.548 55.826 56.400 -0.043 0.000 0.774 7 E CB 2.486 32.168 29.700 -0.030 0.000 1.128 7 E HN 0.552 nan 8.360 nan 0.000 0.403 8 C N 3.744 123.023 119.300 -0.034 0.000 2.535 8 C HA 0.610 5.070 4.460 0.001 0.000 0.319 8 C C -1.184 173.713 174.990 -0.155 0.000 1.171 8 C CA -0.537 58.426 59.018 -0.092 0.000 1.394 8 C CB 0.680 28.445 27.740 0.042 0.000 1.990 8 C HN 0.908 nan 8.230 nan 0.000 0.466 9 R N 5.044 125.382 120.500 -0.270 0.000 2.628 9 R HA 0.836 5.176 4.340 0.001 0.000 0.288 9 R C -1.755 174.420 176.300 -0.208 0.000 0.980 9 R CA -0.540 55.455 56.100 -0.175 0.000 0.891 9 R CB 1.163 31.384 30.300 -0.132 0.000 1.188 9 R HN 0.796 nan 8.270 nan 0.000 0.450 10 I N 3.557 124.093 120.570 -0.057 0.000 2.478 10 I HA 0.311 4.481 4.170 0.001 0.000 0.287 10 I C -0.647 175.536 176.117 0.110 0.000 1.042 10 I CA -0.637 60.699 61.300 0.060 0.000 1.067 10 I CB 2.403 40.511 38.000 0.181 0.000 1.233 10 I HN 0.734 nan 8.210 nan 0.000 0.431 11 T N 1.728 116.298 114.554 0.027 0.000 2.893 11 T HA 0.951 5.301 4.350 0.001 0.000 0.293 11 T C -0.296 174.220 174.700 -0.308 0.000 1.027 11 T CA -0.675 61.355 62.100 -0.117 0.000 0.988 11 T CB 2.400 71.202 68.868 -0.111 0.000 1.043 11 T HN 0.947 nan 8.240 nan 0.000 0.461 12 G N 1.002 109.329 108.800 -0.789 0.000 2.335 12 G HA2 0.613 4.573 3.960 0.001 0.000 0.291 12 G HA3 0.613 4.573 3.960 0.001 0.000 0.291 12 G C -0.989 173.258 174.900 -1.089 0.000 1.261 12 G CA -0.188 44.421 45.100 -0.818 0.000 0.871 12 G HN 1.567 nan 8.290 nan 0.000 0.491 13 T N -2.176 112.023 114.554 -0.591 0.000 2.952 13 T HA 0.678 5.028 4.350 0.001 0.000 0.305 13 T C -1.335 173.406 174.700 0.068 0.000 1.064 13 T CA -0.509 61.468 62.100 -0.205 0.000 1.008 13 T CB 1.936 70.742 68.868 -0.104 0.000 1.078 13 T HN 1.149 nan 8.240 nan 0.000 0.459 14 L N 3.134 124.482 121.223 0.208 0.000 2.342 14 L HA 0.575 4.915 4.340 0.001 0.000 0.276 14 L C -0.493 176.471 176.870 0.156 0.000 0.997 14 L CA -0.242 54.663 54.840 0.108 0.000 0.838 14 L CB 0.810 42.713 42.059 -0.261 0.000 1.224 14 L HN 0.863 nan 8.230 nan 0.000 0.416 15 N N 4.208 123.017 118.700 0.182 0.000 2.705 15 N HA -0.212 4.528 4.740 0.001 0.000 0.255 15 N C 0.994 176.573 175.510 0.115 0.000 1.008 15 N CA 1.402 54.561 53.050 0.181 0.000 0.742 15 N CB -0.995 37.644 38.487 0.253 0.000 0.906 15 N HN 1.124 nan 8.380 nan 0.000 0.541 16 G N -3.051 105.800 108.800 0.085 0.000 2.328 16 G HA2 -0.364 3.596 3.960 0.001 0.000 0.256 16 G HA3 -0.364 3.596 3.960 0.001 0.000 0.256 16 G C 0.180 175.114 174.900 0.056 0.000 1.014 16 G CA 0.399 45.531 45.100 0.053 0.000 0.620 16 G HN 0.608 nan 8.290 nan 0.000 0.530 17 V N 1.891 121.869 119.914 0.106 0.000 2.470 17 V HA 0.360 4.480 4.120 0.001 0.000 0.276 17 V C 0.807 176.985 176.094 0.140 0.000 1.040 17 V CA -0.175 62.204 62.300 0.132 0.000 1.008 17 V CB 1.334 33.273 31.823 0.193 0.000 0.990 17 V HN 0.446 nan 8.190 nan 0.000 0.477 18 E N 4.288 124.526 120.200 0.064 0.000 2.373 18 E HA 0.454 4.804 4.350 0.001 0.000 0.267 18 E C -0.709 175.959 176.600 0.112 0.000 1.032 18 E CA -0.000 56.389 56.400 -0.018 0.000 0.889 18 E CB 0.762 30.434 29.700 -0.047 0.000 0.984 18 E HN 0.591 nan 8.360 nan 0.000 0.425 19 F N -0.246 119.748 119.950 0.073 0.000 2.613 19 F HA 0.633 5.160 4.527 0.000 0.000 0.310 19 F C -0.976 174.846 175.800 0.037 0.000 1.085 19 F CA -1.083 56.959 58.000 0.070 0.000 0.945 19 F CB 1.521 40.605 39.000 0.140 0.000 1.298 19 F HN 0.330 nan 8.300 nan 0.000 0.455 20 E N 2.385 122.760 120.200 0.292 0.000 2.335 20 E HA 0.646 4.996 4.350 0.001 0.000 0.280 20 E C -2.417 174.273 176.600 0.149 0.000 0.918 20 E CA -0.764 55.746 56.400 0.183 0.000 0.765 20 E CB 2.547 32.278 29.700 0.051 0.000 1.218 20 E HN 0.797 nan 8.360 nan 0.000 0.425 21 L N 3.025 124.320 121.223 0.120 0.000 2.401 21 L HA 0.630 4.970 4.340 0.001 0.000 0.266 21 L C -0.923 175.958 176.870 0.019 0.000 0.991 21 L CA -0.869 54.004 54.840 0.055 0.000 0.818 21 L CB 2.081 44.167 42.059 0.046 0.000 1.321 21 L HN 0.424 nan 8.230 nan 0.000 0.413 22 V N -0.918 118.995 119.914 -0.000 0.000 2.841 22 V HA 1.112 5.232 4.120 0.001 0.000 0.310 22 V C -0.157 175.927 176.094 -0.017 0.000 1.090 22 V CA -0.182 62.107 62.300 -0.018 0.000 0.930 22 V CB 1.201 33.011 31.823 -0.020 0.000 1.014 22 V HN 0.972 nan 8.190 nan 0.000 0.425 23 G N 0.552 109.337 108.800 -0.024 0.000 2.325 23 G HA2 0.877 4.838 3.960 0.001 0.000 0.295 23 G HA3 0.877 4.838 3.960 0.001 0.000 0.295 23 G C -0.427 174.453 174.900 -0.033 0.000 1.274 23 G CA 0.428 45.515 45.100 -0.021 0.000 0.857 23 G HN 2.086 nan 8.290 nan 0.000 0.499 24 G N -2.551 106.224 108.800 -0.042 0.000 2.320 24 G HA2 0.855 4.816 3.960 0.001 0.000 0.296 24 G HA3 0.855 4.816 3.960 0.001 0.000 0.296 24 G C -0.143 174.696 174.900 -0.102 0.000 1.306 24 G CA 1.078 46.130 45.100 -0.079 0.000 0.836 24 G HN 2.292 nan 8.290 nan 0.000 0.517 25 G N -1.442 107.267 108.800 -0.153 0.000 2.512 25 G HA2 0.627 4.588 3.960 0.001 0.000 0.186 25 G HA3 0.627 4.588 3.960 0.001 0.000 0.186 25 G C -1.613 173.170 174.900 -0.195 0.000 1.189 25 G CA -0.088 44.919 45.100 -0.155 0.000 0.994 25 G HN 0.762 nan 8.290 nan 0.000 0.506 26 E N -1.312 118.743 120.200 -0.243 0.000 2.408 26 E HA 0.594 4.944 4.350 0.001 0.000 0.275 26 E C -0.728 175.616 176.600 -0.426 0.000 0.935 26 E CA -0.805 55.447 56.400 -0.247 0.000 0.775 26 E CB 2.665 32.283 29.700 -0.137 0.000 1.277 26 E HN 0.907 nan 8.360 nan 0.000 0.455 27 G N -0.106 108.407 108.800 -0.478 0.000 2.692 27 G HA2 0.529 4.489 3.960 0.001 0.000 0.291 27 G HA3 0.529 4.489 3.960 0.001 0.000 0.291 27 G C -1.298 173.599 174.900 -0.005 0.000 1.423 27 G CA -0.470 44.295 45.100 -0.559 0.000 0.843 27 G HN 0.255 nan 8.290 nan 0.000 0.486 28 T N 2.572 117.192 114.554 0.110 0.000 2.912 28 T HA 0.408 4.758 4.350 0.001 0.000 0.326 28 T C -1.881 173.007 174.700 0.312 0.000 1.080 28 T CA -1.019 61.214 62.100 0.222 0.000 1.000 28 T CB 2.215 71.158 68.868 0.126 0.000 1.008 28 T HN 0.195 nan 8.240 nan 0.000 0.473 29 P HA -0.064 nan 4.420 nan 0.000 0.218 29 P C 1.563 178.988 177.300 0.209 0.000 1.149 29 P CA 0.708 63.976 63.100 0.280 0.000 0.817 29 P CB 0.363 32.142 31.700 0.131 0.000 0.785 30 E N -0.303 120.000 120.200 0.173 0.000 2.204 30 E HA -0.156 4.194 4.350 0.001 0.000 0.194 30 E C 1.759 178.466 176.600 0.178 0.000 0.989 30 E CA 1.035 57.527 56.400 0.153 0.000 0.824 30 E CB -0.158 29.613 29.700 0.120 0.000 0.756 30 E HN 0.442 nan 8.360 nan 0.000 0.477 31 Q N -1.031 118.884 119.800 0.191 0.000 2.392 31 Q HA 0.111 4.451 4.340 0.001 0.000 0.203 31 Q C 0.758 176.919 176.000 0.269 0.000 0.917 31 Q CA 0.388 56.326 55.803 0.224 0.000 0.939 31 Q CB 0.638 29.496 28.738 0.200 0.000 1.063 31 Q HN 0.301 nan 8.270 nan 0.000 0.516 32 G N 2.297 111.230 108.800 0.221 0.000 2.305 32 G HA2 -0.335 3.626 3.960 0.001 0.000 0.287 32 G HA3 -0.335 3.626 3.960 0.001 0.000 0.287 32 G C -0.162 174.794 174.900 0.092 0.000 1.036 32 G CA 0.775 45.952 45.100 0.128 0.000 0.887 32 G HN 0.269 nan 8.290 nan 0.000 0.505 33 R N -0.698 119.858 120.500 0.094 0.000 2.686 33 R HA 0.809 5.149 4.340 0.001 0.000 0.283 33 R C 0.103 176.285 176.300 -0.196 0.000 0.978 33 R CA -0.873 55.144 56.100 -0.139 0.000 0.897 33 R CB 0.993 31.243 30.300 -0.083 0.000 1.192 33 R HN 0.589 nan 8.270 nan 0.000 0.457 34 M N 0.177 119.579 119.600 -0.331 0.000 2.622 34 M HA 0.562 5.043 4.480 0.001 0.000 0.276 34 M C -1.231 174.877 176.300 -0.321 0.000 1.265 34 M CA -0.771 54.267 55.300 -0.437 0.000 0.850 34 M CB 2.342 34.531 32.600 -0.685 0.000 1.720 34 M HN 0.572 nan 8.290 nan 0.000 0.465 35 T N -1.101 113.274 114.554 -0.297 0.000 2.906 35 T HA 0.809 5.159 4.350 0.001 0.000 0.295 35 T C -1.234 173.370 174.700 -0.159 0.000 1.061 35 T CA -0.660 61.332 62.100 -0.180 0.000 1.000 35 T CB 1.745 70.528 68.868 -0.143 0.000 1.103 35 T HN 0.878 nan 8.240 nan 0.000 0.486 36 N N 0.521 119.179 118.700 -0.070 0.000 2.493 36 N HA 0.359 5.099 4.740 0.001 0.000 0.279 36 N C -1.985 173.531 175.510 0.010 0.000 1.082 36 N CA -0.539 52.490 53.050 -0.035 0.000 0.963 36 N CB 2.052 40.569 38.487 0.050 0.000 1.627 36 N HN 0.746 nan 8.380 nan 0.000 0.499 37 K N 2.554 122.953 120.400 -0.002 0.000 2.397 37 K HA 0.640 4.960 4.320 0.001 0.000 0.253 37 K C -0.849 175.756 176.600 0.008 0.000 0.932 37 K CA -0.401 55.892 56.287 0.010 0.000 0.795 37 K CB 2.009 34.505 32.500 -0.006 0.000 1.159 37 K HN 0.489 nan 8.250 nan 0.000 0.424 38 M N 1.637 121.245 119.600 0.014 0.000 2.520 38 M HA 0.388 4.868 4.480 0.001 0.000 0.283 38 M C -1.344 174.948 176.300 -0.014 0.000 1.237 38 M CA -0.790 54.511 55.300 0.002 0.000 0.885 38 M CB 2.772 35.382 32.600 0.016 0.000 1.727 38 M HN 0.198 nan 8.290 nan 0.000 0.468 39 K N 1.267 121.656 120.400 -0.017 0.000 2.323 39 K HA 0.431 4.752 4.320 0.001 0.000 0.259 39 K C -0.705 175.881 176.600 -0.023 0.000 0.947 39 K CA -0.433 55.839 56.287 -0.025 0.000 0.819 39 K CB 2.240 34.729 32.500 -0.019 0.000 1.109 39 K HN 0.716 nan 8.250 nan 0.000 0.429 40 S N 1.366 117.043 115.700 -0.038 0.000 2.537 40 S HA -0.008 4.462 4.470 0.001 0.000 0.286 40 S C 1.015 175.611 174.600 -0.007 0.000 1.299 40 S CA -0.044 58.143 58.200 -0.022 0.000 1.067 40 S CB 0.314 63.483 63.200 -0.051 0.000 0.864 40 S HN 0.680 nan 8.310 nan 0.000 0.494 41 T N 1.503 116.064 114.554 0.012 0.000 3.186 41 T HA 0.397 4.747 4.350 0.001 0.000 0.257 41 T C 0.339 175.045 174.700 0.011 0.000 1.029 41 T CA -0.345 61.759 62.100 0.007 0.000 0.916 41 T CB -0.273 68.599 68.868 0.006 0.000 1.041 41 T HN 0.715 nan 8.240 nan 0.000 0.562 42 K N 0.823 121.233 120.400 0.017 0.000 2.932 42 K HA 0.499 4.819 4.320 0.001 0.000 0.194 42 K C 0.456 177.064 176.600 0.014 0.000 1.132 42 K CA -0.373 55.927 56.287 0.022 0.000 1.071 42 K CB 1.058 33.584 32.500 0.043 0.000 0.727 42 K HN 0.449 nan 8.250 nan 0.000 0.441 43 G N 1.308 110.106 108.800 -0.004 0.000 2.655 43 G HA2 -0.055 3.906 3.960 0.001 0.000 0.680 43 G HA3 -0.055 3.906 3.960 0.001 0.000 0.680 43 G C -0.571 174.304 174.900 -0.042 0.000 1.302 43 G CA -0.705 44.385 45.100 -0.017 0.000 0.872 43 G HN 0.297 nan 8.290 nan 0.000 0.540 44 A N 0.164 122.953 122.820 -0.052 0.000 2.553 44 A HA 0.466 4.786 4.320 0.001 0.000 0.258 44 A C 1.316 178.828 177.584 -0.120 0.000 1.069 44 A CA 0.519 52.503 52.037 -0.087 0.000 0.767 44 A CB -0.450 18.507 19.000 -0.072 0.000 0.997 44 A HN 1.413 nan 8.150 nan 0.000 0.512 45 L N 2.463 123.554 121.223 -0.220 0.000 2.581 45 L HA -0.081 4.259 4.340 0.001 0.000 0.299 45 L C 1.750 178.433 176.870 -0.312 0.000 1.261 45 L CA 0.803 55.407 54.840 -0.393 0.000 0.866 45 L CB 0.136 41.725 42.059 -0.783 0.000 1.113 45 L HN 0.933 nan 8.230 nan 0.000 0.514 46 T N -1.026 113.412 114.554 -0.192 0.000 3.169 46 T HA 0.236 4.587 4.350 0.001 0.000 0.250 46 T C -0.160 174.691 174.700 0.251 0.000 1.111 46 T CA -0.177 61.969 62.100 0.077 0.000 1.010 46 T CB -0.569 68.447 68.868 0.247 0.000 0.984 46 T HN 0.434 nan 8.240 nan 0.000 0.537 47 F N -1.963 117.992 119.950 0.008 0.000 2.741 47 F HA 0.720 5.247 4.527 0.001 0.000 0.313 47 F C -0.304 175.392 175.800 -0.173 0.000 1.153 47 F CA -1.916 56.026 58.000 -0.098 0.000 0.931 47 F CB 1.073 39.906 39.000 -0.278 0.000 1.335 47 F HN -0.193 nan 8.300 nan 0.000 0.460 48 S N 2.732 118.400 115.700 -0.054 0.000 2.563 48 S HA 0.160 4.630 4.470 0.001 0.000 0.294 48 S C -1.210 173.333 174.600 -0.095 0.000 1.279 48 S CA -0.703 57.461 58.200 -0.060 0.000 1.069 48 S CB 0.481 63.644 63.200 -0.062 0.000 0.828 48 S HN 0.598 nan 8.310 nan 0.000 0.497 49 P HA -0.065 nan 4.420 nan 0.000 0.229 49 P C 0.649 177.756 177.300 -0.321 0.000 1.160 49 P CA 0.932 63.789 63.100 -0.404 0.000 0.777 49 P CB -0.091 31.262 31.700 -0.580 0.000 0.814 50 Y N 0.098 120.409 120.300 0.019 0.000 2.315 50 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 50 Y C 2.440 178.521 175.900 0.302 0.000 1.154 50 Y CA 0.691 58.950 58.100 0.265 0.000 1.229 50 Y CB -1.297 37.293 38.460 0.217 0.000 0.980 50 Y HN -0.102 nan 8.280 nan 0.000 0.540 51 L N -0.417 120.953 121.223 0.246 0.000 2.265 51 L HA -0.150 4.190 4.340 0.001 0.000 0.215 51 L C 1.350 178.472 176.870 0.421 0.000 1.117 51 L CA 1.671 56.685 54.840 0.291 0.000 0.782 51 L CB -0.278 41.827 42.059 0.077 0.000 0.914 51 L HN 0.227 nan 8.230 nan 0.000 0.441 52 L N -2.234 119.157 121.223 0.280 0.000 2.693 52 L HA 0.163 4.504 4.340 0.001 0.000 0.235 52 L C 2.057 179.133 176.870 0.344 0.000 1.127 52 L CA -0.059 54.942 54.840 0.269 0.000 0.914 52 L CB -0.158 41.950 42.059 0.082 0.000 1.193 52 L HN 0.007 nan 8.230 nan 0.000 0.502 53 S N 0.092 116.049 115.700 0.428 0.000 2.359 53 S HA -0.241 4.230 4.470 0.001 0.000 0.224 53 S C 1.813 176.675 174.600 0.437 0.000 1.035 53 S CA 2.044 60.497 58.200 0.423 0.000 1.018 53 S CB -0.483 62.987 63.200 0.451 0.000 0.876 53 S HN 0.730 nan 8.310 nan 0.000 0.448 54 H N -0.250 118.997 119.070 0.295 0.000 2.561 54 H HA 0.183 4.739 4.556 0.000 0.000 0.278 54 H C 1.426 176.957 175.328 0.338 0.000 1.014 54 H CA 0.695 56.911 56.048 0.281 0.000 1.211 54 H CB -0.124 29.808 29.762 0.283 0.000 1.365 54 H HN 0.211 nan 8.280 nan 0.000 0.594 55 V N 0.770 120.830 119.914 0.243 0.000 2.685 55 V HA -0.024 4.096 4.120 0.001 0.000 0.244 55 V C 1.432 177.822 176.094 0.494 0.000 1.054 55 V CA 0.562 63.033 62.300 0.285 0.000 1.076 55 V CB -0.148 31.762 31.823 0.145 0.000 0.725 55 V HN 0.298 nan 8.190 nan 0.000 0.467 61 Y N -0.268 119.991 120.300 -0.069 0.000 2.571 61 Y HA -0.102 4.449 4.550 0.001 0.000 0.294 61 Y C 2.114 177.912 175.900 -0.170 0.000 1.141 61 Y CA 0.798 58.715 58.100 -0.306 0.000 1.308 61 Y CB -1.103 36.724 38.460 -1.055 0.000 1.002 61 Y HN 0.567 nan 8.280 nan 0.000 0.551 62 H N -1.409 117.706 119.070 0.075 0.000 2.431 62 H HA -0.200 4.356 4.556 0.001 0.000 0.297 62 H C 0.587 175.734 175.328 -0.303 0.000 1.115 62 H CA 1.568 57.504 56.048 -0.186 0.000 1.277 62 H CB -0.922 28.541 29.762 -0.499 0.000 1.372 62 H HN 0.209 nan 8.280 nan 0.000 0.516 63 F N 1.036 121.177 119.950 0.318 0.000 2.980 63 F HA 0.398 4.926 4.527 0.001 0.000 0.299 63 F C 1.148 177.037 175.800 0.148 0.000 1.211 63 F CA -0.198 57.923 58.000 0.201 0.000 1.328 63 F CB 0.292 39.381 39.000 0.149 0.000 1.154 63 F HN 0.098 nan 8.300 nan 0.000 0.528 64 G N -0.126 108.833 108.800 0.265 0.000 2.495 64 G HA2 0.503 4.463 3.960 0.001 0.000 0.318 64 G HA3 0.503 4.463 3.960 0.001 0.000 0.318 64 G C -0.503 174.574 174.900 0.296 0.000 1.257 64 G CA -0.769 44.468 45.100 0.227 0.000 0.962 64 G HN 0.117 nan 8.290 nan 0.000 0.483 65 T N -1.100 113.592 114.554 0.231 0.000 2.910 65 T HA 0.565 4.916 4.350 0.001 0.000 0.293 65 T C -0.735 174.142 174.700 0.295 0.000 1.015 65 T CA -0.252 62.026 62.100 0.297 0.000 1.094 65 T CB 1.210 70.274 68.868 0.327 0.000 0.968 65 T HN 0.306 nan 8.240 nan 0.000 0.521 66 Y N 1.660 122.032 120.300 0.120 0.000 2.509 66 Y HA 0.533 5.083 4.550 0.000 0.000 0.341 66 Y C -1.938 174.038 175.900 0.127 0.000 1.038 66 Y CA -2.327 55.832 58.100 0.098 0.000 1.089 66 Y CB 1.620 40.117 38.460 0.063 0.000 1.241 66 Y HN 0.598 nan 8.280 nan 0.000 0.468 67 P HA 0.025 nan 4.420 nan 0.000 0.272 67 P C -0.335 177.153 177.300 0.313 0.000 1.230 67 P CA -0.304 62.916 63.100 0.200 0.000 0.788 67 P CB 0.901 32.669 31.700 0.112 0.000 0.949 68 S N 0.491 116.321 115.700 0.216 0.000 2.673 68 S HA 0.235 4.705 4.470 0.001 0.000 0.308 68 S C 1.442 176.140 174.600 0.163 0.000 1.246 68 S CA 1.295 59.589 58.200 0.157 0.000 1.077 68 S CB -1.548 61.716 63.200 0.106 0.000 0.814 68 S HN 0.905 nan 8.310 nan 0.000 0.503 69 G N 3.751 112.579 108.800 0.047 0.000 2.201 69 G HA2 -0.197 3.763 3.960 0.001 0.000 0.212 69 G HA3 -0.197 3.763 3.960 0.001 0.000 0.212 69 G C -0.300 174.384 174.900 -0.360 0.000 0.994 69 G CA 0.028 45.023 45.100 -0.175 0.000 0.644 69 G HN 0.700 nan 8.290 nan 0.000 0.508 70 Y N 0.341 120.663 120.300 0.037 0.000 2.477 70 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 70 Y C -0.240 175.615 175.900 -0.075 0.000 0.981 70 Y CA -1.085 57.034 58.100 0.031 0.000 1.033 70 Y CB 1.871 40.418 38.460 0.145 0.000 1.245 70 Y HN -0.059 nan 8.280 nan 0.000 0.455 71 E N 1.785 121.863 120.200 -0.202 0.000 2.179 71 E HA 0.124 4.474 4.350 0.001 0.000 0.275 71 E C -0.750 175.449 176.600 -0.668 0.000 0.945 71 E CA -0.877 55.224 56.400 -0.498 0.000 0.792 71 E CB 1.336 30.365 29.700 -1.119 0.000 1.125 71 E HN 0.499 nan 8.360 nan 0.000 0.397 72 N N 4.917 123.178 118.700 -0.732 0.000 2.386 72 N HA -0.040 4.700 4.740 0.001 0.000 0.273 72 N C -1.712 173.401 175.510 -0.662 0.000 1.331 72 N CA -0.811 51.605 53.050 -1.058 0.000 0.891 72 N CB 0.729 38.963 38.487 -0.422 0.000 1.139 72 N HN 0.146 nan 8.380 nan 0.000 0.487 73 P HA -0.030 nan 4.420 nan 0.000 0.227 73 P C 1.118 178.182 177.300 -0.393 0.000 1.161 73 P CA 0.705 63.463 63.100 -0.569 0.000 0.788 73 P CB 0.032 31.248 31.700 -0.806 0.000 0.822 74 F N 0.125 119.960 119.950 -0.192 0.000 2.102 74 F HA -0.114 4.413 4.527 0.000 0.000 0.298 74 F C 2.398 178.121 175.800 -0.128 0.000 1.105 74 F CA 0.948 58.730 58.000 -0.364 0.000 1.239 74 F CB -1.820 36.858 39.000 -0.535 0.000 0.991 74 F HN -0.159 nan 8.300 nan 0.000 0.474 75 L N -0.260 120.981 121.223 0.029 0.000 2.056 75 L HA -0.207 4.133 4.340 0.001 0.000 0.207 75 L C 2.510 179.372 176.870 -0.014 0.000 1.078 75 L CA 1.914 56.766 54.840 0.020 0.000 0.749 75 L CB -1.034 41.006 42.059 -0.032 0.000 0.901 75 L HN 0.271 nan 8.230 nan 0.000 0.433 76 H N -0.625 118.371 119.070 -0.124 0.000 2.457 76 H HA 0.003 4.560 4.556 0.001 0.000 0.294 76 H C 1.925 177.231 175.328 -0.035 0.000 1.064 76 H CA 1.247 57.233 56.048 -0.105 0.000 1.330 76 H CB 0.002 29.674 29.762 -0.150 0.000 1.395 76 H HN 0.372 nan 8.280 nan 0.000 0.541 77 A N 0.537 123.315 122.820 -0.070 0.000 2.172 77 A HA -0.013 4.307 4.320 0.001 0.000 0.216 77 A C 2.317 179.826 177.584 -0.125 0.000 1.154 77 A CA 0.908 52.936 52.037 -0.015 0.000 0.701 77 A CB -0.798 18.395 19.000 0.323 0.000 0.789 77 A HN 0.559 nan 8.150 nan 0.000 0.465 78 I N 0.171 120.577 120.570 -0.273 0.000 2.127 78 I HA -0.249 3.921 4.170 0.001 0.000 0.241 78 I C 0.930 176.849 176.117 -0.330 0.000 1.075 78 I CA 1.176 62.121 61.300 -0.591 0.000 1.334 78 I CB -0.296 37.337 38.000 -0.611 0.000 1.040 78 I HN 0.290 nan 8.210 nan 0.000 0.405 79 N N 1.658 120.218 118.700 -0.233 0.000 2.327 79 N HA 0.041 4.781 4.740 0.001 0.000 0.231 79 N C 0.002 175.443 175.510 -0.115 0.000 1.130 79 N CA 0.224 53.190 53.050 -0.141 0.000 0.845 79 N CB -0.358 38.062 38.487 -0.112 0.000 1.073 79 N HN 0.665 nan 8.380 nan 0.000 0.496 80 N N -2.388 116.249 118.700 -0.106 0.000 2.261 80 N HA 0.137 4.878 4.740 0.001 0.000 0.241 80 N C 0.648 176.169 175.510 0.018 0.000 1.374 80 N CA 0.008 53.024 53.050 -0.056 0.000 0.802 80 N CB 0.838 39.257 38.487 -0.114 0.000 1.339 80 N HN -0.020 nan 8.380 nan 0.000 0.498 81 G N -0.284 108.549 108.800 0.055 0.000 2.192 81 G HA2 0.139 4.099 3.960 0.001 0.000 0.193 81 G HA3 0.139 4.099 3.960 0.001 0.000 0.193 81 G C 0.698 175.693 174.900 0.159 0.000 0.999 81 G CA -0.033 45.130 45.100 0.105 0.000 0.659 81 G HN 1.115 nan 8.290 nan 0.000 0.503 82 G N -0.613 108.295 108.800 0.179 0.000 2.562 82 G HA2 0.379 4.339 3.960 0.001 0.000 0.250 82 G HA3 0.379 4.339 3.960 0.001 0.000 0.250 82 G C -0.114 174.927 174.900 0.234 0.000 1.269 82 G CA 0.823 46.083 45.100 0.266 0.000 0.919 82 G HN 2.344 nan 8.290 nan 0.000 0.574 83 Y N -2.449 117.863 120.300 0.020 0.000 2.662 83 Y HA 0.710 5.261 4.550 0.001 0.000 0.334 83 Y C -0.111 175.787 175.900 -0.003 0.000 1.185 83 Y CA -0.162 57.794 58.100 -0.240 0.000 1.074 83 Y CB 0.790 38.679 38.460 -0.952 0.000 1.330 83 Y HN 1.619 nan 8.280 nan 0.000 0.458 84 T N 0.017 114.572 114.554 0.001 0.000 2.942 84 T HA 0.554 4.904 4.350 0.001 0.000 0.289 84 T C -1.366 173.452 174.700 0.196 0.000 1.044 84 T CA -0.816 61.310 62.100 0.043 0.000 1.023 84 T CB 2.064 70.985 68.868 0.089 0.000 1.123 84 T HN 0.976 nan 8.240 nan 0.000 0.512 85 N N 0.045 118.841 118.700 0.161 0.000 2.260 85 N HA 0.438 5.179 4.740 0.001 0.000 0.293 85 N C -1.635 173.992 175.510 0.194 0.000 1.058 85 N CA -0.586 52.558 53.050 0.156 0.000 0.824 85 N CB 2.068 40.528 38.487 -0.044 0.000 1.551 85 N HN 0.713 nan 8.380 nan 0.000 0.475 86 T N 2.883 117.520 114.554 0.139 0.000 2.841 86 T HA 0.456 4.806 4.350 0.001 0.000 0.285 86 T C -0.600 174.070 174.700 -0.050 0.000 0.991 86 T CA -0.576 61.545 62.100 0.035 0.000 0.966 86 T CB 1.117 70.029 68.868 0.074 0.000 0.962 86 T HN 0.378 nan 8.240 nan 0.000 0.438 87 R N 2.319 122.745 120.500 -0.124 0.000 2.562 87 R HA 0.616 4.956 4.340 0.001 0.000 0.298 87 R C -1.059 175.108 176.300 -0.220 0.000 0.961 87 R CA -0.971 55.052 56.100 -0.129 0.000 0.881 87 R CB 1.870 32.184 30.300 0.023 0.000 1.159 87 R HN 0.423 nan 8.270 nan 0.000 0.450 88 I N 2.178 122.650 120.570 -0.163 0.000 2.339 88 I HA 0.182 4.352 4.170 0.001 0.000 0.290 88 I C -0.049 176.030 176.117 -0.062 0.000 0.994 88 I CA -0.139 61.121 61.300 -0.066 0.000 1.191 88 I CB 1.531 39.537 38.000 0.010 0.000 1.343 88 I HN 0.393 nan 8.210 nan 0.000 0.458 89 E N 6.303 126.518 120.200 0.025 0.000 2.187 89 E HA 0.519 4.869 4.350 0.001 0.000 0.268 89 E C -1.035 175.579 176.600 0.024 0.000 0.896 89 E CA -1.036 55.363 56.400 -0.002 0.000 0.766 89 E CB 1.830 31.630 29.700 0.167 0.000 1.142 89 E HN 0.368 nan 8.360 nan 0.000 0.408 90 K N 2.713 123.026 120.400 -0.146 0.000 2.394 90 K HA 0.319 4.639 4.320 0.001 0.000 0.260 90 K C -1.168 175.301 176.600 -0.218 0.000 0.967 90 K CA -0.591 55.643 56.287 -0.088 0.000 0.855 90 K CB 0.984 33.435 32.500 -0.081 0.000 1.101 90 K HN 0.373 nan 8.250 nan 0.000 0.433 91 Y N 1.356 121.610 120.300 -0.077 0.000 2.307 91 Y HA -0.003 4.547 4.550 0.001 0.000 0.324 91 Y C 1.742 177.599 175.900 -0.072 0.000 1.238 91 Y CA -0.528 57.524 58.100 -0.080 0.000 1.280 91 Y CB 0.926 39.435 38.460 0.083 0.000 1.248 91 Y HN 0.658 nan 8.280 nan 0.000 0.508 92 E N -0.475 119.735 120.200 0.017 0.000 2.338 92 E HA -0.181 4.169 4.350 0.001 0.000 0.197 92 E C 0.230 176.915 176.600 0.142 0.000 1.007 92 E CA 1.436 57.869 56.400 0.055 0.000 0.849 92 E CB -0.164 29.569 29.700 0.053 0.000 0.774 92 E HN 0.738 nan 8.360 nan 0.000 0.506 93 D N -0.464 120.082 120.400 0.244 0.000 2.340 93 D HA 0.122 4.762 4.640 0.001 0.000 0.217 93 D C 1.308 177.673 176.300 0.108 0.000 1.081 93 D CA 0.410 54.539 54.000 0.214 0.000 0.842 93 D CB 0.611 41.601 40.800 0.317 0.000 0.934 93 D HN 0.312 nan 8.370 nan 0.000 0.511 94 G N -0.759 108.068 108.800 0.045 0.000 2.213 94 G HA2 -0.141 3.819 3.960 0.001 0.000 0.226 94 G HA3 -0.141 3.819 3.960 0.001 0.000 0.226 94 G C 0.700 175.484 174.900 -0.194 0.000 0.992 94 G CA -0.130 44.946 45.100 -0.040 0.000 0.632 94 G HN 0.748 nan 8.290 nan 0.000 0.511 95 G N -0.567 107.970 108.800 -0.438 0.000 2.544 95 G HA2 0.559 4.519 3.960 0.001 0.000 0.242 95 G HA3 0.559 4.519 3.960 0.001 0.000 0.242 95 G C -0.278 174.176 174.900 -0.744 0.000 1.247 95 G CA 0.532 44.883 45.100 -1.248 0.000 0.840 95 G HN 1.063 nan 8.290 nan 0.000 0.578 96 V N 2.079 121.656 119.914 -0.562 0.000 2.588 96 V HA 0.421 4.541 4.120 0.001 0.000 0.304 96 V C -0.621 175.556 176.094 0.138 0.000 1.042 96 V CA -0.698 61.569 62.300 -0.055 0.000 0.877 96 V CB 1.751 33.564 31.823 -0.017 0.000 0.996 96 V HN 0.602 nan 8.190 nan 0.000 0.425 97 L N 4.654 126.063 121.223 0.310 0.000 2.325 97 L HA 0.553 4.894 4.340 0.001 0.000 0.281 97 L C -0.407 176.594 176.870 0.219 0.000 1.004 97 L CA -0.110 54.920 54.840 0.316 0.000 0.823 97 L CB 1.288 43.611 42.059 0.440 0.000 1.236 97 L HN 0.703 nan 8.230 nan 0.000 0.415 98 H N 4.850 123.972 119.070 0.088 0.000 2.476 98 H HA 0.656 5.212 4.556 0.000 0.000 0.328 98 H C -1.659 173.661 175.328 -0.013 0.000 1.073 98 H CA -0.481 55.589 56.048 0.037 0.000 1.229 98 H CB 1.571 31.345 29.762 0.021 0.000 1.432 98 H HN 0.373 nan 8.280 nan 0.000 0.477 99 V N 4.342 124.022 119.914 -0.390 0.000 2.638 99 V HA 0.292 4.413 4.120 0.001 0.000 0.306 99 V C -0.367 175.458 176.094 -0.449 0.000 1.052 99 V CA -0.802 61.282 62.300 -0.360 0.000 0.885 99 V CB 1.835 33.430 31.823 -0.381 0.000 0.999 99 V HN 0.803 nan 8.190 nan 0.000 0.424 100 S N 4.104 119.544 115.700 -0.433 0.000 2.482 100 S HA 0.833 5.303 4.470 0.001 0.000 0.303 100 S C -1.035 173.227 174.600 -0.563 0.000 1.091 100 S CA -0.441 57.576 58.200 -0.305 0.000 1.057 100 S CB 1.355 64.493 63.200 -0.104 0.000 1.031 100 S HN 0.466 nan 8.310 nan 0.000 0.485 101 F N 1.929 121.678 119.950 -0.333 0.000 2.477 101 F HA 0.563 5.090 4.527 0.000 0.000 0.335 101 F C 0.613 176.123 175.800 -0.485 0.000 1.130 101 F CA -0.455 57.166 58.000 -0.631 0.000 0.948 101 F CB 1.875 40.358 39.000 -0.863 0.000 1.154 101 F HN 0.618 nan 8.300 nan 0.000 0.439 102 S N 2.694 118.201 115.700 -0.322 0.000 2.568 102 S HA 0.836 5.306 4.470 0.001 0.000 0.293 102 S C -1.520 172.747 174.600 -0.554 0.000 1.089 102 S CA -0.620 57.373 58.200 -0.344 0.000 0.945 102 S CB 1.601 64.722 63.200 -0.131 0.000 1.077 102 S HN 0.467 nan 8.310 nan 0.000 0.485 103 Y N -0.189 120.037 120.300 -0.125 0.000 2.545 103 Y HA 0.703 5.253 4.550 0.000 0.000 0.348 103 Y C 0.408 176.060 175.900 -0.413 0.000 1.002 103 Y CA -1.107 56.838 58.100 -0.259 0.000 1.039 103 Y CB 2.000 40.268 38.460 -0.320 0.000 1.271 103 Y HN 0.582 nan 8.280 nan 0.000 0.467 104 R N 1.242 121.508 120.500 -0.391 0.000 2.673 104 R HA 0.518 4.858 4.340 0.001 0.000 0.281 104 R C -2.006 173.982 176.300 -0.520 0.000 0.991 104 R CA -1.097 54.796 56.100 -0.344 0.000 0.896 104 R CB 2.236 32.456 30.300 -0.133 0.000 1.201 104 R HN 0.709 nan 8.270 nan 0.000 0.457 105 Y N 0.321 120.666 120.300 0.075 0.000 2.468 105 Y HA 0.421 4.971 4.550 0.000 0.000 0.342 105 Y C 0.085 176.009 175.900 0.040 0.000 1.021 105 Y CA -0.854 57.279 58.100 0.055 0.000 1.079 105 Y CB 2.279 40.766 38.460 0.045 0.000 1.226 105 Y HN 0.452 nan 8.280 nan 0.000 0.460 106 E N 0.713 121.024 120.200 0.186 0.000 2.312 106 E HA 0.736 5.087 4.350 0.001 0.000 0.267 106 E C -1.166 175.497 176.600 0.105 0.000 0.894 106 E CA -1.029 55.437 56.400 0.111 0.000 0.773 106 E CB 1.662 31.405 29.700 0.072 0.000 1.241 106 E HN 0.735 nan 8.360 nan 0.000 0.432 107 A N 1.687 124.550 122.820 0.073 0.000 2.537 107 A HA 0.408 4.728 4.320 0.001 0.000 0.260 107 A C 1.149 178.769 177.584 0.059 0.000 1.082 107 A CA 1.100 53.172 52.037 0.058 0.000 0.765 107 A CB -1.090 17.935 19.000 0.041 0.000 1.019 107 A HN 0.971 nan 8.150 nan 0.000 0.507 108 G N 1.594 110.433 108.800 0.065 0.000 2.175 108 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 108 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 108 G C 0.306 175.253 174.900 0.078 0.000 0.982 108 G CA 0.540 45.679 45.100 0.065 0.000 0.641 108 G HN 1.206 nan 8.290 nan 0.000 0.527 109 R N -0.531 120.027 120.500 0.096 0.000 2.673 109 R HA 0.679 5.019 4.340 0.001 0.000 0.281 109 R C -1.535 174.855 176.300 0.149 0.000 0.991 109 R CA -0.475 55.683 56.100 0.096 0.000 0.896 109 R CB 2.287 32.623 30.300 0.060 0.000 1.201 109 R HN 0.480 nan 8.270 nan 0.000 0.457 110 V N 5.847 125.843 119.914 0.137 0.000 2.495 110 V HA 0.542 4.662 4.120 0.001 0.000 0.298 110 V C -1.007 175.152 176.094 0.108 0.000 1.031 110 V CA -0.740 61.644 62.300 0.139 0.000 0.871 110 V CB 1.624 33.546 31.823 0.164 0.000 0.988 110 V HN 0.695 nan 8.190 nan 0.000 0.432 111 I N 6.525 127.124 120.570 0.048 0.000 2.362 111 I HA 0.672 4.842 4.170 0.001 0.000 0.289 111 I C 0.702 176.880 176.117 0.102 0.000 0.994 111 I CA 0.125 61.461 61.300 0.060 0.000 1.158 111 I CB 1.706 39.691 38.000 -0.026 0.000 1.315 111 I HN 0.709 nan 8.210 nan 0.000 0.451 112 G N 3.336 112.219 108.800 0.139 0.000 2.388 112 G HA2 0.497 4.457 3.960 0.001 0.000 0.330 112 G HA3 0.497 4.457 3.960 0.001 0.000 0.330 112 G C -1.444 173.128 174.900 -0.546 0.000 1.142 112 G CA -0.247 44.738 45.100 -0.193 0.000 0.908 112 G HN 0.463 nan 8.290 nan 0.000 0.473 113 D N 1.209 121.375 120.400 -0.390 0.000 2.471 113 D HA 0.450 5.091 4.640 0.001 0.000 0.245 113 D C -0.833 175.443 176.300 -0.041 0.000 1.116 113 D CA -0.239 53.583 54.000 -0.297 0.000 0.853 113 D CB 0.795 41.498 40.800 -0.162 0.000 1.123 113 D HN 0.223 nan 8.370 nan 0.000 0.540 114 F N 2.001 121.804 119.950 -0.245 0.000 2.532 114 F HA 0.449 4.977 4.527 0.001 0.000 0.321 114 F C 0.626 176.260 175.800 -0.277 0.000 1.089 114 F CA -1.178 56.600 58.000 -0.371 0.000 0.926 114 F CB 2.196 40.933 39.000 -0.439 0.000 1.168 114 F HN -0.180 nan 8.300 nan 0.000 0.459 115 K N 2.154 122.488 120.400 -0.109 0.000 2.292 115 K HA 0.653 4.974 4.320 0.001 0.000 0.257 115 K C -1.314 175.223 176.600 -0.104 0.000 0.940 115 K CA -0.723 55.508 56.287 -0.095 0.000 0.811 115 K CB 2.718 35.172 32.500 -0.078 0.000 1.120 115 K HN 0.285 nan 8.250 nan 0.000 0.428 116 V N 3.662 123.548 119.914 -0.046 0.000 2.555 116 V HA 0.471 4.591 4.120 0.001 0.000 0.302 116 V C -0.745 175.357 176.094 0.013 0.000 1.038 116 V CA -0.811 61.508 62.300 0.031 0.000 0.887 116 V CB 1.651 33.613 31.823 0.233 0.000 0.991 116 V HN 0.790 nan 8.190 nan 0.000 0.434 117 M N 3.973 123.623 119.600 0.083 0.000 2.053 117 M HA 0.698 5.178 4.480 0.001 0.000 0.297 117 M C -0.096 176.286 176.300 0.137 0.000 0.921 117 M CA -0.192 55.154 55.300 0.077 0.000 0.918 117 M CB 1.273 33.896 32.600 0.037 0.000 1.499 117 M HN 0.786 nan 8.290 nan 0.000 0.422 118 G N 2.788 111.675 108.800 0.145 0.000 2.370 118 G HA2 0.654 4.615 3.960 0.001 0.000 0.317 118 G HA3 0.654 4.615 3.960 0.001 0.000 0.317 118 G C -0.720 174.311 174.900 0.217 0.000 1.162 118 G CA -0.344 44.892 45.100 0.227 0.000 0.922 118 G HN 0.676 nan 8.290 nan 0.000 0.454 119 T N -1.101 113.565 114.554 0.186 0.000 2.896 119 T HA 0.646 4.996 4.350 0.001 0.000 0.297 119 T C 0.826 175.528 174.700 0.004 0.000 1.108 119 T CA 0.091 62.261 62.100 0.116 0.000 1.004 119 T CB 1.764 70.662 68.868 0.049 0.000 1.159 119 T HN 2.027 nan 8.240 nan 0.000 0.499 120 G N 0.372 109.196 108.800 0.040 0.000 2.143 120 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 120 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 120 G C -0.214 174.646 174.900 -0.067 0.000 0.991 120 G CA -0.294 44.784 45.100 -0.037 0.000 0.689 120 G HN 0.751 nan 8.290 nan 0.000 0.522 121 F N 2.553 122.559 119.950 0.093 0.000 2.445 121 F HA 0.412 4.939 4.527 0.001 0.000 0.359 121 F C -0.580 175.343 175.800 0.206 0.000 1.101 121 F CA -1.844 56.217 58.000 0.102 0.000 1.177 121 F CB 0.952 39.940 39.000 -0.020 0.000 1.110 121 F HN -0.051 nan 8.300 nan 0.000 0.522 122 P HA 0.032 nan 4.420 nan 0.000 0.273 122 P C 0.319 177.826 177.300 0.346 0.000 1.250 122 P CA -0.139 63.109 63.100 0.248 0.000 0.793 122 P CB 0.915 32.713 31.700 0.163 0.000 1.011 123 E N 0.068 120.389 120.200 0.202 0.000 2.077 123 E HA -0.199 4.151 4.350 0.001 0.000 0.193 123 E C 0.913 177.633 176.600 0.199 0.000 0.989 123 E CA 1.456 57.932 56.400 0.126 0.000 0.800 123 E CB -0.182 29.532 29.700 0.023 0.000 0.746 123 E HN 0.576 nan 8.360 nan 0.000 0.452 124 D N 0.155 120.652 120.400 0.162 0.000 2.344 124 D HA -0.038 4.603 4.640 0.001 0.000 0.242 124 D C 0.062 176.443 176.300 0.136 0.000 1.159 124 D CA 0.011 54.090 54.000 0.132 0.000 0.859 124 D CB -0.061 40.788 40.800 0.083 0.000 0.925 124 D HN -0.165 nan 8.370 nan 0.000 0.510 125 S N -0.052 115.777 115.700 0.216 0.000 2.562 125 S HA 0.066 4.537 4.470 0.001 0.000 0.281 125 S C 1.669 176.196 174.600 -0.121 0.000 1.333 125 S CA -0.213 58.024 58.200 0.061 0.000 1.052 125 S CB 1.109 64.311 63.200 0.003 0.000 0.884 125 S HN 0.245 nan 8.310 nan 0.000 0.506 126 V N 5.592 125.323 119.914 -0.306 0.000 2.982 126 V HA -0.138 3.982 4.120 0.001 0.000 0.265 126 V C 1.545 177.362 176.094 -0.462 0.000 1.122 126 V CA 2.123 64.181 62.300 -0.403 0.000 1.143 126 V CB -1.372 30.130 31.823 -0.536 0.000 0.726 126 V HN 0.897 nan 8.190 nan 0.000 0.507 127 I N -3.792 116.427 120.570 -0.583 0.000 2.928 127 I HA 0.101 4.271 4.170 0.001 0.000 0.266 127 I C 1.761 177.547 176.117 -0.552 0.000 1.234 127 I CA 1.274 62.187 61.300 -0.644 0.000 1.483 127 I CB -0.594 36.879 38.000 -0.879 0.000 1.097 127 I HN 0.180 nan 8.210 nan 0.000 0.455 128 F N 2.192 122.072 119.950 -0.116 0.000 2.692 128 F HA 0.241 4.768 4.527 0.001 0.000 0.303 128 F C 1.442 177.202 175.800 -0.067 0.000 1.114 128 F CA -0.131 57.831 58.000 -0.062 0.000 1.361 128 F CB -0.988 37.995 39.000 -0.030 0.000 1.063 128 F HN 0.180 nan 8.300 nan 0.000 0.550 129 T N -3.210 111.344 114.554 -0.001 0.000 2.876 129 T HA 0.274 4.624 4.350 0.001 0.000 0.277 129 T C 0.627 175.301 174.700 -0.044 0.000 0.997 129 T CA -0.390 61.699 62.100 -0.019 0.000 0.966 129 T CB 1.449 70.289 68.868 -0.047 0.000 1.312 129 T HN 0.074 nan 8.240 nan 0.000 0.598 130 D N -1.456 118.919 120.400 -0.042 0.000 2.388 130 D HA 0.167 4.807 4.640 0.001 0.000 0.221 130 D C 1.171 177.423 176.300 -0.080 0.000 1.133 130 D CA -0.302 53.673 54.000 -0.042 0.000 0.831 130 D CB -0.068 40.722 40.800 -0.017 0.000 0.962 130 D HN 0.565 nan 8.370 nan 0.000 0.502 131 K N 0.235 120.570 120.400 -0.108 0.000 2.147 131 K HA 0.038 4.358 4.320 0.001 0.000 0.205 131 K C 0.752 177.255 176.600 -0.162 0.000 1.049 131 K CA 0.512 56.726 56.287 -0.123 0.000 0.936 131 K CB 0.103 32.529 32.500 -0.123 0.000 0.722 131 K HN 0.263 nan 8.250 nan 0.000 0.446 132 I N 2.546 122.980 120.570 -0.226 0.000 2.505 132 I HA -0.066 4.104 4.170 0.001 0.000 0.287 132 I C 1.451 177.281 176.117 -0.477 0.000 1.104 132 I CA 0.140 61.255 61.300 -0.308 0.000 1.387 132 I CB 0.569 38.325 38.000 -0.407 0.000 1.404 132 I HN 0.155 nan 8.210 nan 0.000 0.528 133 I N 4.267 124.604 120.570 -0.389 0.000 3.939 133 I HA 0.286 4.456 4.170 0.001 0.000 0.313 133 I C 0.685 176.534 176.117 -0.447 0.000 1.274 133 I CA -0.033 61.026 61.300 -0.401 0.000 1.301 133 I CB 0.153 38.051 38.000 -0.171 0.000 1.105 133 I HN 0.608 nan 8.210 nan 0.000 0.427 134 R N 0.478 120.819 120.500 -0.265 0.000 2.690 134 R HA 0.446 4.786 4.340 0.001 0.000 0.269 134 R C -1.510 174.940 176.300 0.249 0.000 1.037 134 R CA -0.596 55.508 56.100 0.006 0.000 0.877 134 R CB 0.988 31.337 30.300 0.081 0.000 1.255 134 R HN -0.084 nan 8.270 nan 0.000 0.467 135 S N 1.580 117.510 115.700 0.383 0.000 2.528 135 S HA 0.231 4.702 4.470 0.001 0.000 0.277 135 S C -0.313 174.312 174.600 0.041 0.000 1.297 135 S CA -0.571 57.716 58.200 0.145 0.000 1.052 135 S CB 0.401 63.671 63.200 0.115 0.000 0.917 135 S HN 0.434 nan 8.310 nan 0.000 0.492 136 N N 1.367 120.039 118.700 -0.047 0.000 2.458 136 N HA 0.485 5.225 4.740 0.001 0.000 0.271 136 N C 0.059 175.530 175.510 -0.065 0.000 1.210 136 N CA -0.466 52.585 53.050 0.003 0.000 0.978 136 N CB 0.876 39.405 38.487 0.070 0.000 1.206 136 N HN 0.664 nan 8.380 nan 0.000 0.536 137 A N 0.050 122.841 122.820 -0.047 0.000 2.406 137 A HA 0.441 4.761 4.320 0.001 0.000 0.243 137 A C 0.454 177.927 177.584 -0.186 0.000 1.082 137 A CA 0.019 51.952 52.037 -0.173 0.000 0.786 137 A CB -0.162 18.787 19.000 -0.085 0.000 1.029 137 A HN 0.704 nan 8.150 nan 0.000 0.495 138 T N -2.008 112.340 114.554 -0.343 0.000 2.906 138 T HA 0.621 4.971 4.350 0.001 0.000 0.295 138 T C -0.927 173.648 174.700 -0.210 0.000 1.075 138 T CA -0.703 61.247 62.100 -0.250 0.000 1.005 138 T CB 1.408 70.037 68.868 -0.398 0.000 1.136 138 T HN 0.699 nan 8.240 nan 0.000 0.498 139 V N 1.858 121.759 119.914 -0.022 0.000 2.376 139 V HA 0.442 4.563 4.120 0.001 0.000 0.287 139 V C 0.137 176.288 176.094 0.094 0.000 1.015 139 V CA -0.762 61.591 62.300 0.088 0.000 0.834 139 V CB 1.076 33.046 31.823 0.245 0.000 1.001 139 V HN 1.043 nan 8.190 nan 0.000 0.428 140 E N 3.807 124.006 120.200 -0.001 0.000 2.313 140 E HA 0.179 4.529 4.350 0.001 0.000 0.276 140 E C -0.497 176.239 176.600 0.226 0.000 1.031 140 E CA -0.596 55.889 56.400 0.141 0.000 0.857 140 E CB 0.669 30.360 29.700 -0.014 0.000 1.040 140 E HN 0.761 nan 8.360 nan 0.000 0.408 141 H N 6.001 125.189 119.070 0.197 0.000 2.668 141 H HA 0.236 4.792 4.556 0.000 0.000 0.303 141 H C -1.165 174.190 175.328 0.044 0.000 1.074 141 H CA -0.197 55.919 56.048 0.113 0.000 1.406 141 H CB 0.198 30.072 29.762 0.186 0.000 1.442 141 H HN 0.451 nan 8.280 nan 0.000 0.482 142 L N 7.750 128.859 121.223 -0.189 0.000 2.305 142 L HA 0.278 4.618 4.340 0.001 0.000 0.284 142 L C -0.033 176.796 176.870 -0.068 0.000 1.013 142 L CA -0.710 54.104 54.840 -0.043 0.000 0.819 142 L CB 1.213 43.248 42.059 -0.041 0.000 1.227 142 L HN 0.706 nan 8.230 nan 0.000 0.417 143 H N 2.475 121.532 119.070 -0.021 0.000 2.961 143 H HA 0.578 5.135 4.556 0.001 0.000 0.371 143 H C -3.155 172.183 175.328 0.018 0.000 1.190 143 H CA -2.826 53.198 56.048 -0.040 0.000 1.138 143 H CB 2.015 31.781 29.762 0.007 0.000 1.816 143 H HN 0.193 nan 8.280 nan 0.000 0.551 144 P HA 0.131 nan 4.420 nan 0.000 0.271 144 P C -0.087 177.164 177.300 -0.081 0.000 1.218 144 P CA -0.392 62.656 63.100 -0.087 0.000 0.780 144 P CB 0.811 32.480 31.700 -0.052 0.000 0.901 145 M N 2.654 122.214 119.600 -0.067 0.000 2.182 145 M HA 0.442 4.922 4.480 0.001 0.000 0.285 145 M C 0.143 176.452 176.300 0.015 0.000 0.956 145 M CA 0.212 55.504 55.300 -0.014 0.000 0.878 145 M CB -0.416 32.175 32.600 -0.015 0.000 1.373 145 M HN 0.689 nan 8.290 nan 0.000 0.393 146 G N 2.835 111.644 108.800 0.015 0.000 2.697 146 G HA2 -0.256 3.704 3.960 0.001 0.000 0.240 146 G HA3 -0.256 3.704 3.960 0.001 0.000 0.240 146 G C -0.185 174.704 174.900 -0.018 0.000 1.346 146 G CA 0.045 45.150 45.100 0.008 0.000 0.887 146 G HN 0.678 nan 8.290 nan 0.000 0.569 147 D N 0.288 120.675 120.400 -0.022 0.000 2.323 147 D HA 0.039 4.680 4.640 0.001 0.000 0.209 147 D C 1.948 178.195 176.300 -0.088 0.000 0.973 147 D CA 1.049 55.012 54.000 -0.063 0.000 0.874 147 D CB -0.026 40.744 40.800 -0.050 0.000 0.930 147 D HN 0.349 nan 8.370 nan 0.000 0.521 148 N N 0.174 118.858 118.700 -0.027 0.000 2.187 148 N HA 0.090 4.830 4.740 0.001 0.000 0.212 148 N C -0.808 174.738 175.510 0.060 0.000 1.152 148 N CA 0.021 53.055 53.050 -0.028 0.000 0.872 148 N CB 1.195 39.669 38.487 -0.022 0.000 1.025 148 N HN -0.005 nan 8.380 nan 0.000 0.514 149 D N 0.256 120.714 120.400 0.097 0.000 2.857 149 D HA 0.354 4.994 4.640 0.001 0.000 0.227 149 D C -0.801 175.578 176.300 0.131 0.000 1.192 149 D CA -0.373 53.756 54.000 0.215 0.000 0.857 149 D CB 2.516 43.446 40.800 0.217 0.000 1.645 149 D HN -0.129 nan 8.370 nan 0.000 0.482 150 L N 0.983 122.339 121.223 0.222 0.000 2.354 150 L HA 0.447 4.787 4.340 0.001 0.000 0.269 150 L C -0.668 176.286 176.870 0.140 0.000 1.005 150 L CA -0.829 54.080 54.840 0.115 0.000 0.819 150 L CB 2.271 44.445 42.059 0.192 0.000 1.311 150 L HN 0.215 nan 8.230 nan 0.000 0.423 151 D N 0.465 120.864 120.400 -0.001 0.000 2.375 151 D HA 0.611 5.251 4.640 0.001 0.000 0.247 151 D C -0.412 175.955 176.300 0.111 0.000 1.061 151 D CA 0.019 54.056 54.000 0.061 0.000 0.834 151 D CB 2.076 42.787 40.800 -0.149 0.000 1.247 151 D HN 0.622 nan 8.370 nan 0.000 0.489 152 G N 0.728 109.617 108.800 0.148 0.000 2.482 152 G HA2 0.546 4.506 3.960 0.001 0.000 0.317 152 G HA3 0.546 4.506 3.960 0.001 0.000 0.317 152 G C -1.218 173.764 174.900 0.137 0.000 1.241 152 G CA -0.579 44.634 45.100 0.188 0.000 0.967 152 G HN 0.342 nan 8.290 nan 0.000 0.482 153 S N 0.077 115.892 115.700 0.192 0.000 2.546 153 S HA 0.835 5.305 4.470 0.001 0.000 0.272 153 S C -1.320 173.394 174.600 0.191 0.000 1.140 153 S CA -0.795 57.443 58.200 0.062 0.000 0.920 153 S CB 0.779 64.000 63.200 0.035 0.000 1.083 153 S HN 1.270 nan 8.310 nan 0.000 0.476 154 F N -0.093 119.866 119.950 0.014 0.000 2.654 154 F HA 0.685 5.212 4.527 0.000 0.000 0.308 154 F C -0.461 175.313 175.800 -0.043 0.000 1.108 154 F CA -0.872 57.129 58.000 0.002 0.000 0.957 154 F CB 0.884 39.884 39.000 0.000 0.000 1.309 154 F HN 0.347 nan 8.300 nan 0.000 0.446 155 T N 2.096 116.723 114.554 0.121 0.000 2.909 155 T HA 0.600 4.950 4.350 0.001 0.000 0.289 155 T C -0.786 173.986 174.700 0.119 0.000 1.005 155 T CA -0.458 61.653 62.100 0.018 0.000 1.084 155 T CB 1.009 69.870 68.868 -0.012 0.000 0.975 155 T HN 0.828 nan 8.240 nan 0.000 0.509 156 R N 1.370 121.863 120.500 -0.012 0.000 2.515 156 R HA 0.512 4.852 4.340 0.001 0.000 0.278 156 R C -0.875 175.306 176.300 -0.199 0.000 1.107 156 R CA -0.572 55.498 56.100 -0.049 0.000 0.945 156 R CB 1.284 31.606 30.300 0.036 0.000 1.219 156 R HN 0.826 nan 8.270 nan 0.000 0.434 157 T N 0.260 114.694 114.554 -0.199 0.000 2.930 157 T HA 0.681 5.031 4.350 0.001 0.000 0.290 157 T C -0.698 173.869 174.700 -0.221 0.000 1.052 157 T CA -0.617 61.428 62.100 -0.093 0.000 1.017 157 T CB 1.103 70.024 68.868 0.088 0.000 1.137 157 T HN 0.246 nan 8.240 nan 0.000 0.511 158 F N 0.247 120.333 119.950 0.227 0.000 2.561 158 F HA 0.640 5.168 4.527 0.001 0.000 0.321 158 F C 0.678 176.563 175.800 0.143 0.000 1.065 158 F CA -0.988 57.124 58.000 0.187 0.000 0.934 158 F CB 2.383 41.511 39.000 0.213 0.000 1.215 158 F HN 0.542 nan 8.300 nan 0.000 0.471 159 S N 2.499 118.307 115.700 0.181 0.000 2.525 159 S HA 0.640 5.110 4.470 0.001 0.000 0.278 159 S C -0.407 174.152 174.600 -0.069 0.000 1.234 159 S CA -0.611 57.533 58.200 -0.093 0.000 1.058 159 S CB 0.444 63.578 63.200 -0.111 0.000 0.983 159 S HN 0.352 nan 8.310 nan 0.000 0.495 160 L N 3.087 124.232 121.223 -0.130 0.000 2.334 160 L HA 0.511 4.852 4.340 0.001 0.000 0.270 160 L C 1.768 178.574 176.870 -0.108 0.000 1.018 160 L CA -0.943 53.838 54.840 -0.098 0.000 0.811 160 L CB 0.733 42.758 42.059 -0.057 0.000 1.271 160 L HN 0.620 nan 8.230 nan 0.000 0.443 161 R N 0.235 120.681 120.500 -0.091 0.000 2.113 161 R HA -0.227 4.114 4.340 0.001 0.000 0.244 161 R C 1.207 177.471 176.300 -0.059 0.000 1.142 161 R CA 1.986 58.044 56.100 -0.071 0.000 0.953 161 R CB -0.260 30.003 30.300 -0.060 0.000 0.860 161 R HN 0.728 nan 8.270 nan 0.000 0.438 162 D N -0.753 119.616 120.400 -0.052 0.000 3.248 162 D HA -0.220 4.420 4.640 0.001 0.000 0.190 162 D C 1.168 177.438 176.300 -0.049 0.000 1.167 162 D CA 1.868 55.843 54.000 -0.042 0.000 0.914 162 D CB -0.396 40.382 40.800 -0.036 0.000 0.880 162 D HN 0.552 nan 8.370 nan 0.000 0.498 163 G N -1.477 107.272 108.800 -0.085 0.000 2.499 163 G HA2 0.270 4.230 3.960 0.001 0.000 0.232 163 G HA3 0.270 4.230 3.960 0.001 0.000 0.232 163 G C 0.409 175.205 174.900 -0.173 0.000 1.251 163 G CA 0.122 45.152 45.100 -0.116 0.000 0.917 163 G HN 1.282 nan 8.290 nan 0.000 0.580 164 G N -2.426 106.284 108.800 -0.150 0.000 2.757 164 G HA2 0.319 4.279 3.960 0.001 0.000 0.686 164 G HA3 0.319 4.279 3.960 0.001 0.000 0.686 164 G C -0.655 174.129 174.900 -0.194 0.000 1.452 164 G CA 0.573 45.636 45.100 -0.061 0.000 0.922 164 G HN 1.906 nan 8.290 nan 0.000 0.588 165 Y N -0.517 119.854 120.300 0.118 0.000 2.562 165 Y HA 0.620 5.171 4.550 0.001 0.000 0.345 165 Y C -0.250 175.808 175.900 0.264 0.000 1.045 165 Y CA -0.836 57.363 58.100 0.165 0.000 1.028 165 Y CB 2.277 40.808 38.460 0.118 0.000 1.297 165 Y HN 0.832 nan 8.280 nan 0.000 0.463 166 Y N 2.424 122.928 120.300 0.340 0.000 2.364 166 Y HA 0.665 5.216 4.550 0.001 0.000 0.340 166 Y C -0.540 175.585 175.900 0.374 0.000 0.975 166 Y CA -1.323 56.968 58.100 0.318 0.000 1.089 166 Y CB 1.418 40.062 38.460 0.306 0.000 1.192 166 Y HN 0.560 nan 8.280 nan 0.000 0.454 167 S N 3.141 118.794 115.700 -0.078 0.000 2.638 167 S HA 0.965 5.435 4.470 0.001 0.000 0.302 167 S C -0.757 173.636 174.600 -0.344 0.000 1.096 167 S CA -0.374 57.735 58.200 -0.151 0.000 0.953 167 S CB 1.709 64.868 63.200 -0.068 0.000 1.107 167 S HN 0.915 nan 8.310 nan 0.000 0.503 168 S N -0.379 115.110 115.700 -0.353 0.000 2.625 168 S HA 0.785 5.256 4.470 0.001 0.000 0.271 168 S C -1.435 172.951 174.600 -0.357 0.000 1.161 168 S CA -0.812 57.087 58.200 -0.501 0.000 0.820 168 S CB 1.064 63.641 63.200 -1.038 0.000 1.137 168 S HN 0.890 nan 8.310 nan 0.000 0.470 169 V N 1.190 120.889 119.914 -0.359 0.000 2.540 169 V HA 0.674 4.794 4.120 0.001 0.000 0.302 169 V C -0.967 174.905 176.094 -0.370 0.000 1.035 169 V CA -0.571 61.550 62.300 -0.298 0.000 0.873 169 V CB 1.717 33.422 31.823 -0.197 0.000 0.992 169 V HN 0.847 nan 8.190 nan 0.000 0.428 170 V N 3.673 123.273 119.914 -0.525 0.000 2.487 170 V HA 0.563 4.683 4.120 0.001 0.000 0.298 170 V C -0.789 175.003 176.094 -0.503 0.000 1.028 170 V CA -0.653 61.277 62.300 -0.616 0.000 0.860 170 V CB 1.894 33.061 31.823 -1.092 0.000 0.991 170 V HN 0.823 nan 8.190 nan 0.000 0.427 171 D N 2.662 122.873 120.400 -0.315 0.000 2.362 171 D HA 0.680 5.320 4.640 0.001 0.000 0.247 171 D C -0.706 175.409 176.300 -0.309 0.000 1.050 171 D CA -0.145 53.702 54.000 -0.256 0.000 0.839 171 D CB 2.454 43.140 40.800 -0.190 0.000 1.283 171 D HN 0.571 nan 8.370 nan 0.000 0.477 172 S N 0.803 116.335 115.700 -0.281 0.000 2.570 172 S HA 0.572 5.042 4.470 0.001 0.000 0.286 172 S C -1.016 173.449 174.600 -0.225 0.000 1.099 172 S CA -0.842 57.219 58.200 -0.231 0.000 0.913 172 S CB 1.793 65.012 63.200 0.032 0.000 1.085 172 S HN 0.417 nan 8.310 nan 0.000 0.480 173 H N 0.443 119.580 119.070 0.112 0.000 3.018 173 H HA 0.468 5.024 4.556 0.000 0.000 0.334 173 H C -1.253 174.177 175.328 0.171 0.000 0.983 173 H CA -0.534 55.592 56.048 0.130 0.000 1.363 173 H CB 1.183 31.009 29.762 0.105 0.000 1.668 173 H HN 0.366 nan 8.280 nan 0.000 0.513 174 M N 2.642 122.441 119.600 0.331 0.000 2.167 174 M HA 0.240 4.720 4.480 0.001 0.000 0.333 174 M C -0.834 175.650 176.300 0.308 0.000 1.030 174 M CA -0.491 54.987 55.300 0.297 0.000 0.963 174 M CB 1.260 34.060 32.600 0.335 0.000 1.589 174 M HN 0.590 nan 8.290 nan 0.000 0.431 175 H N 2.412 121.573 119.070 0.150 0.000 2.459 175 H HA 0.595 5.151 4.556 0.000 0.000 0.332 175 H C -1.833 173.560 175.328 0.110 0.000 1.094 175 H CA -0.449 55.702 56.048 0.172 0.000 1.224 175 H CB 0.840 30.681 29.762 0.133 0.000 1.449 175 H HN 0.514 nan 8.280 nan 0.000 0.484 176 F N 4.106 123.725 119.950 -0.552 0.000 2.443 176 F HA 0.253 4.780 4.527 0.001 0.000 0.335 176 F C 1.386 177.003 175.800 -0.304 0.000 1.104 176 F CA -0.771 57.084 58.000 -0.242 0.000 1.013 176 F CB 1.545 40.449 39.000 -0.161 0.000 1.136 176 F HN 0.487 nan 8.300 nan 0.000 0.470 177 K N 0.834 121.296 120.400 0.104 0.000 2.001 177 K HA 0.043 4.363 4.320 0.001 0.000 0.208 177 K C 0.506 177.160 176.600 0.090 0.000 1.048 177 K CA 0.840 57.190 56.287 0.105 0.000 0.932 177 K CB 0.014 32.588 32.500 0.123 0.000 0.715 177 K HN 0.582 nan 8.250 nan 0.000 0.437 178 S N -0.348 115.413 115.700 0.102 0.000 2.758 178 S HA 0.562 5.033 4.470 0.001 0.000 0.292 178 S C -0.507 174.113 174.600 0.032 0.000 1.131 178 S CA -0.607 57.629 58.200 0.060 0.000 0.997 178 S CB 1.487 64.715 63.200 0.047 0.000 1.111 178 S HN 0.350 nan 8.310 nan 0.000 0.552 179 A N 0.872 123.686 122.820 -0.011 0.000 2.498 179 A HA 0.361 4.681 4.320 0.001 0.000 0.239 179 A C 0.137 177.633 177.584 -0.146 0.000 1.068 179 A CA -0.239 51.751 52.037 -0.079 0.000 0.766 179 A CB -0.616 18.339 19.000 -0.075 0.000 1.003 179 A HN 0.694 nan 8.150 nan 0.000 0.497 180 I N 2.844 123.216 120.570 -0.330 0.000 2.845 180 I HA -0.090 4.081 4.170 0.001 0.000 0.296 180 I C 1.421 177.360 176.117 -0.296 0.000 1.216 180 I CA 0.291 61.262 61.300 -0.549 0.000 1.438 180 I CB 0.193 37.755 38.000 -0.729 0.000 1.342 180 I HN 0.695 nan 8.210 nan 0.000 0.577 181 H N 9.273 128.142 119.070 -0.334 0.000 3.209 181 H HA -0.067 4.489 4.556 0.000 0.000 0.297 181 H C -1.487 173.662 175.328 -0.299 0.000 0.936 181 H CA -0.601 55.216 56.048 -0.385 0.000 1.392 181 H CB 0.884 30.334 29.762 -0.520 0.000 1.349 181 H HN 0.388 nan 8.280 nan 0.000 0.568 182 P HA -0.193 nan 4.420 nan 0.000 0.218 182 P C 1.464 178.621 177.300 -0.240 0.000 1.146 182 P CA 1.725 64.580 63.100 -0.408 0.000 0.813 182 P CB 0.034 31.488 31.700 -0.410 0.000 0.778 183 S N -0.976 114.640 115.700 -0.139 0.000 2.419 183 S HA -0.110 4.360 4.470 0.001 0.000 0.233 183 S C 1.907 176.585 174.600 0.130 0.000 1.016 183 S CA 0.894 59.099 58.200 0.009 0.000 0.974 183 S CB -1.048 62.206 63.200 0.090 0.000 0.786 183 S HN -0.042 nan 8.310 nan 0.000 0.492 184 I N 1.410 122.025 120.570 0.074 0.000 2.494 184 I HA 0.136 4.306 4.170 0.001 0.000 0.250 184 I C 2.402 178.500 176.117 -0.032 0.000 1.112 184 I CA 0.596 61.913 61.300 0.028 0.000 1.438 184 I CB -1.318 36.613 38.000 -0.116 0.000 1.111 184 I HN 0.320 nan 8.210 nan 0.000 0.431 185 L N 0.752 121.922 121.223 -0.089 0.000 2.109 185 L HA -0.162 4.178 4.340 0.001 0.000 0.207 185 L C 2.486 179.325 176.870 -0.052 0.000 1.086 185 L CA 1.116 55.902 54.840 -0.089 0.000 0.760 185 L CB -0.496 41.488 42.059 -0.126 0.000 0.910 185 L HN 0.411 nan 8.230 nan 0.000 0.437 186 Q N -0.159 119.612 119.800 -0.048 0.000 2.403 186 Q HA -0.120 4.220 4.340 0.001 0.000 0.203 186 Q C 1.377 177.380 176.000 0.005 0.000 0.932 186 Q CA 0.561 56.341 55.803 -0.038 0.000 0.945 186 Q CB -0.320 28.377 28.738 -0.070 0.000 1.045 186 Q HN 0.565 nan 8.270 nan 0.000 0.511 187 N N 0.953 119.683 118.700 0.050 0.000 2.058 187 N HA -0.152 4.588 4.740 0.001 0.000 0.191 187 N C 1.116 176.650 175.510 0.039 0.000 1.037 187 N CA 1.704 54.816 53.050 0.103 0.000 0.848 187 N CB -0.162 38.404 38.487 0.132 0.000 1.021 187 N HN 0.489 nan 8.380 nan 0.000 0.422 188 G N -0.549 108.256 108.800 0.008 0.000 2.184 188 G HA2 -0.189 3.771 3.960 0.001 0.000 0.264 188 G HA3 -0.189 3.771 3.960 0.001 0.000 0.264 188 G C 0.112 175.003 174.900 -0.015 0.000 0.975 188 G CA 0.654 45.754 45.100 0.000 0.000 0.642 188 G HN 0.801 nan 8.290 nan 0.000 0.536 189 G N -0.709 108.064 108.800 -0.044 0.000 2.798 189 G HA2 0.843 4.803 3.960 0.001 0.000 0.286 189 G HA3 0.843 4.803 3.960 0.001 0.000 0.286 189 G C -2.651 172.131 174.900 -0.196 0.000 1.389 189 G CA -0.383 44.663 45.100 -0.090 0.000 0.894 189 G HN 0.271 nan 8.290 nan 0.000 0.488 190 P HA 0.373 nan 4.420 nan 0.000 0.274 190 P C -0.767 176.076 177.300 -0.763 0.000 1.260 190 P CA -0.213 62.510 63.100 -0.628 0.000 0.793 190 P CB 1.222 32.185 31.700 -1.229 0.000 1.048 191 M N 0.486 119.635 119.600 -0.751 0.000 2.508 191 M HA 0.526 5.006 4.480 0.001 0.000 0.327 191 M C -1.529 174.187 176.300 -0.973 0.000 1.160 191 M CA -0.652 54.179 55.300 -0.780 0.000 0.980 191 M CB 0.882 33.230 32.600 -0.420 0.000 1.693 191 M HN 0.147 nan 8.290 nan 0.000 0.452 192 F N 2.368 121.900 119.950 -0.697 0.000 2.480 192 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 192 F C -0.058 175.346 175.800 -0.661 0.000 1.091 192 F CA -0.843 56.703 58.000 -0.756 0.000 0.972 192 F CB 1.895 40.117 39.000 -1.297 0.000 1.150 192 F HN 0.678 nan 8.300 nan 0.000 0.467 193 A N 3.992 126.709 122.820 -0.172 0.000 2.323 193 A HA 0.535 4.855 4.320 0.001 0.000 0.305 193 A C -1.422 176.164 177.584 0.003 0.000 1.275 193 A CA -0.462 51.494 52.037 -0.136 0.000 0.804 193 A CB 0.083 18.939 19.000 -0.240 0.000 1.152 193 A HN 0.672 nan 8.150 nan 0.000 0.487 194 F N 3.339 123.332 119.950 0.071 0.000 2.410 194 F HA 0.698 5.225 4.527 0.000 0.000 0.348 194 F C 0.313 176.129 175.800 0.026 0.000 1.106 194 F CA -0.103 57.968 58.000 0.120 0.000 1.163 194 F CB 0.750 39.901 39.000 0.251 0.000 1.129 194 F HN 0.564 nan 8.300 nan 0.000 0.516 195 R N 5.682 125.637 120.500 -0.908 0.000 2.673 195 R HA 0.556 4.897 4.340 0.001 0.000 0.281 195 R C -1.248 174.596 176.300 -0.759 0.000 0.991 195 R CA -1.179 54.559 56.100 -0.604 0.000 0.896 195 R CB 2.701 32.765 30.300 -0.393 0.000 1.201 195 R HN 0.847 nan 8.270 nan 0.000 0.457 196 R N -0.090 120.203 120.500 -0.345 0.000 2.707 196 R HA 0.642 4.982 4.340 0.001 0.000 0.272 196 R C -1.163 175.168 176.300 0.050 0.000 1.011 196 R CA -0.897 55.117 56.100 -0.143 0.000 0.893 196 R CB 1.663 31.951 30.300 -0.019 0.000 1.233 196 R HN 0.359 nan 8.270 nan 0.000 0.464 197 V N -1.667 118.288 119.914 0.068 0.000 2.769 197 V HA 0.608 4.728 4.120 0.001 0.000 0.312 197 V C -0.644 175.524 176.094 0.123 0.000 1.061 197 V CA -0.940 61.421 62.300 0.100 0.000 0.931 197 V CB 1.893 33.777 31.823 0.102 0.000 1.010 197 V HN 0.898 nan 8.190 nan 0.000 0.433 198 E N 2.243 122.510 120.200 0.112 0.000 2.114 198 E HA 0.537 4.887 4.350 0.001 0.000 0.266 198 E C -1.115 175.487 176.600 0.002 0.000 0.896 198 E CA -0.369 56.083 56.400 0.086 0.000 0.750 198 E CB 1.932 31.709 29.700 0.127 0.000 1.121 198 E HN 0.842 nan 8.360 nan 0.000 0.413 199 E N 1.869 122.033 120.200 -0.060 0.000 2.212 199 E HA 0.343 4.694 4.350 0.001 0.000 0.268 199 E C -1.104 175.287 176.600 -0.348 0.000 0.902 199 E CA -0.783 55.417 56.400 -0.333 0.000 0.779 199 E CB 1.611 31.018 29.700 -0.488 0.000 1.172 199 E HN 0.199 nan 8.360 nan 0.000 0.409 200 D N 1.704 121.829 120.400 -0.459 0.000 2.364 200 D HA 0.173 4.813 4.640 0.001 0.000 0.251 200 D C -1.466 174.748 176.300 -0.142 0.000 1.282 200 D CA -0.462 53.422 54.000 -0.193 0.000 0.927 200 D CB 0.171 40.928 40.800 -0.072 0.000 1.267 200 D HN 0.342 nan 8.370 nan 0.000 0.531 201 H N 0.336 119.326 119.070 -0.132 0.000 2.569 201 H HA 0.666 5.223 4.556 0.000 0.000 0.357 201 H C 0.275 175.533 175.328 -0.117 0.000 1.153 201 H CA -0.603 55.322 56.048 -0.204 0.000 1.193 201 H CB 1.968 31.440 29.762 -0.485 0.000 1.602 201 H HN 0.389 nan 8.280 nan 0.000 0.523 202 S N 0.824 116.540 115.700 0.027 0.000 2.795 202 S HA 0.231 4.702 4.470 0.001 0.000 0.308 202 S C 0.690 175.238 174.600 -0.086 0.000 1.098 202 S CA -0.793 57.399 58.200 -0.013 0.000 0.934 202 S CB 1.019 64.210 63.200 -0.015 0.000 1.300 202 S HN 0.460 nan 8.310 nan 0.000 0.566 203 N N 0.772 119.419 118.700 -0.088 0.000 2.512 203 N HA 0.066 4.807 4.740 0.001 0.000 0.183 203 N C 1.268 176.682 175.510 -0.160 0.000 1.073 203 N CA 1.327 54.290 53.050 -0.146 0.000 0.911 203 N CB 0.018 38.427 38.487 -0.131 0.000 0.964 203 N HN 0.834 nan 8.380 nan 0.000 0.447 204 T N -4.034 110.451 114.554 -0.114 0.000 2.966 204 T HA 0.252 4.602 4.350 0.001 0.000 0.254 204 T C 0.074 174.726 174.700 -0.080 0.000 0.961 204 T CA -0.253 61.788 62.100 -0.098 0.000 0.915 204 T CB 0.435 69.264 68.868 -0.065 0.000 1.186 204 T HN -0.108 nan 8.240 nan 0.000 0.505 205 E N 0.768 120.928 120.200 -0.067 0.000 2.199 205 E HA 0.643 4.994 4.350 0.001 0.000 0.265 205 E C -1.846 174.739 176.600 -0.026 0.000 0.882 205 E CA -0.729 55.646 56.400 -0.041 0.000 0.759 205 E CB 2.072 31.761 29.700 -0.018 0.000 1.148 205 E HN 0.178 nan 8.360 nan 0.000 0.412 206 L N 1.874 123.091 121.223 -0.011 0.000 2.365 206 L HA 0.723 5.063 4.340 0.001 0.000 0.273 206 L C 0.047 177.005 176.870 0.146 0.000 1.000 206 L CA -0.392 54.487 54.840 0.067 0.000 0.819 206 L CB 2.201 44.151 42.059 -0.182 0.000 1.284 206 L HN 0.582 nan 8.230 nan 0.000 0.418 207 G N 2.774 111.712 108.800 0.229 0.000 2.682 207 G HA2 0.757 4.717 3.960 0.001 0.000 0.300 207 G HA3 0.757 4.717 3.960 0.001 0.000 0.300 207 G C -1.432 173.491 174.900 0.039 0.000 1.391 207 G CA -0.485 44.672 45.100 0.094 0.000 0.990 207 G HN 0.650 nan 8.290 nan 0.000 0.501 208 I N -0.883 119.717 120.570 0.050 0.000 2.608 208 I HA 0.807 4.978 4.170 0.001 0.000 0.295 208 I C -0.941 175.163 176.117 -0.021 0.000 1.049 208 I CA -1.350 59.967 61.300 0.027 0.000 1.063 208 I CB 2.463 40.525 38.000 0.102 0.000 1.248 208 I HN 0.210 nan 8.210 nan 0.000 0.424 209 V N 4.290 124.180 119.914 -0.039 0.000 2.398 209 V HA 0.513 4.633 4.120 0.001 0.000 0.286 209 V C -0.212 175.789 176.094 -0.155 0.000 1.026 209 V CA -0.350 61.875 62.300 -0.126 0.000 0.868 209 V CB 1.347 33.118 31.823 -0.087 0.000 0.982 209 V HN 0.906 nan 8.190 nan 0.000 0.443 210 E N 3.245 123.277 120.200 -0.280 0.000 2.266 210 E HA 0.570 4.920 4.350 0.001 0.000 0.268 210 E C -2.018 174.329 176.600 -0.423 0.000 0.879 210 E CA -0.669 55.617 56.400 -0.191 0.000 0.762 210 E CB 2.009 31.694 29.700 -0.025 0.000 1.199 210 E HN 0.626 nan 8.360 nan 0.000 0.422 211 Y N 1.848 122.166 120.300 0.030 0.000 2.341 211 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 211 Y C -0.308 175.530 175.900 -0.103 0.000 0.965 211 Y CA -0.670 57.431 58.100 0.001 0.000 1.108 211 Y CB 2.127 40.688 38.460 0.168 0.000 1.180 211 Y HN 0.379 nan 8.280 nan 0.000 0.458 212 Q N 3.886 123.592 119.800 -0.156 0.000 2.310 212 Q HA 0.413 4.754 4.340 0.001 0.000 0.270 212 Q C -1.536 174.261 176.000 -0.339 0.000 1.025 212 Q CA -0.765 54.948 55.803 -0.149 0.000 0.772 212 Q CB 2.052 30.771 28.738 -0.032 0.000 1.253 212 Q HN 0.646 nan 8.270 nan 0.000 0.450 213 H N 0.872 120.087 119.070 0.243 0.000 2.906 213 H HA 0.486 5.042 4.556 0.000 0.000 0.324 213 H C -0.857 174.553 175.328 0.135 0.000 0.973 213 H CA -0.482 55.683 56.048 0.194 0.000 1.321 213 H CB 1.537 31.425 29.762 0.210 0.000 1.535 213 H HN 0.725 nan 8.280 nan 0.000 0.518 214 A N 3.734 126.522 122.820 -0.054 0.000 2.302 214 A HA 0.729 5.049 4.320 0.001 0.000 0.285 214 A C -0.605 176.910 177.584 -0.114 0.000 1.105 214 A CA -0.386 51.441 52.037 -0.350 0.000 0.816 214 A CB 0.245 18.456 19.000 -1.315 0.000 1.067 214 A HN 0.605 nan 8.150 nan 0.000 0.489 215 F N -1.417 118.414 119.950 -0.199 0.000 2.678 215 F HA 0.589 5.116 4.527 0.000 0.000 0.308 215 F C 0.193 175.954 175.800 -0.065 0.000 1.118 215 F CA -0.959 56.972 58.000 -0.116 0.000 0.959 215 F CB 1.453 40.428 39.000 -0.043 0.000 1.305 215 F HN 0.479 nan 8.300 nan 0.000 0.443 216 K N -0.059 120.346 120.400 0.008 0.000 2.168 216 K HA 0.157 4.477 4.320 0.001 0.000 0.201 216 K C 0.058 176.871 176.600 0.355 0.000 1.049 216 K CA 1.442 57.744 56.287 0.025 0.000 0.974 216 K CB 0.367 32.813 32.500 -0.090 0.000 0.792 216 K HN 0.879 nan 8.250 nan 0.000 0.463 217 T N 0.021 114.822 114.554 0.412 0.000 2.909 217 T HA 0.431 4.781 4.350 0.001 0.000 0.299 217 T C -2.705 172.083 174.700 0.146 0.000 1.073 217 T CA -1.767 60.520 62.100 0.312 0.000 0.999 217 T CB 2.369 71.313 68.868 0.126 0.000 1.098 217 T HN -0.139 nan 8.240 nan 0.000 0.477 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 62.826 63.100 -0.457 0.000 0.800 218 P CB 0.000 31.346 31.700 -0.589 0.000 0.726