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 1suz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI ATTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATXKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.548 174.600 -0.087 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 L N 1.628 122.668 121.223 -0.305 0.000 2.012 3 L HA 0.098 4.458 4.340 0.033 0.000 0.210 3 L C 2.638 179.322 176.870 -0.312 0.000 1.073 3 L CA 2.455 56.867 54.840 -0.714 0.000 0.748 3 L CB -0.760 40.989 42.059 -0.517 0.000 0.891 3 L HN 0.906 nan 8.230 nan 0.000 0.431 4 R N -0.513 119.879 120.500 -0.181 0.000 2.073 4 R HA -0.169 4.191 4.340 0.033 0.000 0.234 4 R C 2.436 178.534 176.300 -0.338 0.000 1.134 4 R CA 1.864 57.711 56.100 -0.422 0.000 0.952 4 R CB -0.427 29.532 30.300 -0.570 0.000 0.850 4 R HN 0.711 nan 8.270 nan 0.000 0.433 5 S N 0.107 115.680 115.700 -0.211 0.000 2.383 5 S HA -0.113 4.377 4.470 0.033 0.000 0.227 5 S C 1.467 175.999 174.600 -0.113 0.000 1.026 5 S CA 1.303 59.409 58.200 -0.156 0.000 0.981 5 S CB -0.193 62.950 63.200 -0.096 0.000 0.818 5 S HN 0.309 nan 8.310 nan 0.000 0.472 6 D N 1.329 121.677 120.400 -0.088 0.000 2.144 6 D HA 0.007 4.667 4.640 0.033 0.000 0.200 6 D C 1.854 178.120 176.300 -0.058 0.000 0.978 6 D CA 0.737 54.720 54.000 -0.029 0.000 0.833 6 D CB -0.469 40.367 40.800 0.061 0.000 0.961 6 D HN 0.343 nan 8.370 nan 0.000 0.470 7 L N 0.542 121.692 121.223 -0.121 0.000 1.994 7 L HA -0.090 4.270 4.340 0.033 0.000 0.208 7 L C 2.067 178.881 176.870 -0.094 0.000 1.071 7 L CA 1.256 56.033 54.840 -0.106 0.000 0.745 7 L CB -0.674 41.312 42.059 -0.122 0.000 0.892 7 L HN -0.037 nan 8.230 nan 0.000 0.431 8 I N -0.026 120.461 120.570 -0.138 0.000 2.315 8 I HA -0.232 3.958 4.170 0.033 0.000 0.248 8 I C 2.062 178.173 176.117 -0.011 0.000 1.117 8 I CA 1.253 62.495 61.300 -0.096 0.000 1.404 8 I CB -0.735 37.172 38.000 -0.154 0.000 1.071 8 I HN 0.354 nan 8.210 nan 0.000 0.419 9 N N 1.210 119.893 118.700 -0.027 0.000 2.120 9 N HA -0.112 4.648 4.740 0.033 0.000 0.188 9 N C 1.896 177.461 175.510 0.092 0.000 1.024 9 N CA 1.646 54.715 53.050 0.031 0.000 0.852 9 N CB -0.577 37.913 38.487 0.006 0.000 1.003 9 N HN 0.513 nan 8.380 nan 0.000 0.424 10 A N 0.764 123.611 122.820 0.045 0.000 1.930 10 A HA 0.005 4.344 4.320 0.033 0.000 0.217 10 A C 2.346 179.966 177.584 0.059 0.000 1.175 10 A CA 0.781 52.844 52.037 0.044 0.000 0.627 10 A CB -0.609 18.394 19.000 0.005 0.000 0.815 10 A HN 0.202 nan 8.150 nan 0.000 0.443 11 L N -2.314 118.942 121.223 0.056 0.000 2.056 11 L HA -0.165 4.195 4.340 0.033 0.000 0.207 11 L C 2.564 179.530 176.870 0.159 0.000 1.078 11 L CA 1.637 56.528 54.840 0.085 0.000 0.749 11 L CB -0.636 41.440 42.059 0.028 0.000 0.901 11 L HN 0.551 nan 8.230 nan 0.000 0.433 12 Y N 1.004 121.322 120.300 0.031 0.000 2.145 12 Y HA -0.329 4.240 4.550 0.033 0.000 0.286 12 Y C 2.359 178.309 175.900 0.083 0.000 1.145 12 Y CA 2.093 60.223 58.100 0.050 0.000 1.148 12 Y CB -0.191 38.284 38.460 0.025 0.000 0.981 12 Y HN 0.246 nan 8.280 nan 0.000 0.507 13 D N -0.389 120.120 120.400 0.183 0.000 2.097 13 D HA -0.207 4.453 4.640 0.033 0.000 0.195 13 D C 2.054 178.420 176.300 0.109 0.000 0.989 13 D CA 1.575 55.642 54.000 0.112 0.000 0.827 13 D CB -0.182 40.697 40.800 0.133 0.000 0.966 13 D HN 0.401 nan 8.370 nan 0.000 0.456 14 E N 0.019 120.316 120.200 0.162 0.000 2.077 14 E HA -0.203 4.167 4.350 0.033 0.000 0.193 14 E C 1.762 178.642 176.600 0.468 0.000 0.989 14 E CA 1.261 57.826 56.400 0.275 0.000 0.800 14 E CB -0.399 29.315 29.700 0.024 0.000 0.746 14 E HN 0.266 nan 8.360 nan 0.000 0.452 15 N N -0.304 118.626 118.700 0.382 0.000 2.166 15 N HA -0.197 4.563 4.740 0.033 0.000 0.186 15 N C 1.696 177.257 175.510 0.085 0.000 1.019 15 N CA 1.478 54.707 53.050 0.299 0.000 0.856 15 N CB -0.070 38.499 38.487 0.137 0.000 0.993 15 N HN 0.096 nan 8.380 nan 0.000 0.426 16 Q N -0.578 119.196 119.800 -0.044 0.000 2.172 16 Q HA 0.083 4.443 4.340 0.033 0.000 0.200 16 Q C 2.163 178.121 176.000 -0.070 0.000 0.964 16 Q CA 2.025 57.766 55.803 -0.103 0.000 0.855 16 Q CB -0.051 28.579 28.738 -0.180 0.000 0.918 16 Q HN 0.513 nan 8.270 nan 0.000 0.444 17 K N -0.939 119.419 120.400 -0.069 0.000 2.314 17 K HA 0.075 4.415 4.320 0.033 0.000 0.198 17 K C -0.158 176.095 176.600 -0.577 0.000 1.045 17 K CA 0.844 56.933 56.287 -0.331 0.000 0.988 17 K CB 0.149 32.370 32.500 -0.465 0.000 0.783 17 K HN 0.207 nan 8.250 nan 0.000 0.484 18 Y N -0.035 120.365 120.300 0.168 0.000 2.462 18 Y HA 0.498 5.068 4.550 0.033 0.000 0.346 18 Y C -1.023 174.967 175.900 0.150 0.000 0.976 18 Y CA -1.947 56.271 58.100 0.196 0.000 1.044 18 Y CB 2.268 40.925 38.460 0.329 0.000 1.230 18 Y HN 0.029 nan 8.280 nan 0.000 0.455 19 D N 1.879 122.432 120.400 0.256 0.000 2.462 19 D HA 0.331 4.991 4.640 0.033 0.000 0.245 19 D C -0.802 175.598 176.300 0.166 0.000 1.122 19 D CA -0.273 53.837 54.000 0.184 0.000 0.864 19 D CB 1.836 42.713 40.800 0.130 0.000 1.098 19 D HN 0.186 nan 8.370 nan 0.000 0.541 20 V N 1.994 121.961 119.914 0.088 0.000 2.673 20 V HA 0.026 4.166 4.120 0.033 0.000 0.303 20 V C 1.509 177.653 176.094 0.084 0.000 1.046 20 V CA 0.084 62.407 62.300 0.039 0.000 1.126 20 V CB 0.871 32.615 31.823 -0.133 0.000 0.934 20 V HN 0.899 nan 8.190 nan 0.000 0.487 21 C N 1.721 121.036 119.300 0.026 0.000 3.911 21 C HA 0.767 5.246 4.460 0.033 0.000 0.318 21 C C 0.631 175.596 174.990 -0.042 0.000 1.643 21 C CA 0.058 59.062 59.018 -0.023 0.000 1.845 21 C CB -0.699 27.000 27.740 -0.069 0.000 2.981 21 C HN 1.177 nan 8.230 nan 0.000 0.656 22 G N 1.196 109.988 108.800 -0.014 0.000 2.349 22 G HA2 0.503 4.483 3.960 0.033 0.000 0.294 22 G HA3 0.503 4.483 3.960 0.033 0.000 0.294 22 G C -1.606 173.317 174.900 0.038 0.000 1.380 22 G CA -0.248 44.860 45.100 0.014 0.000 0.811 22 G HN 0.918 nan 8.290 nan 0.000 0.519 23 I N -1.243 119.380 120.570 0.088 0.000 2.412 23 I HA 0.858 5.047 4.170 0.033 0.000 0.296 23 I C -0.460 175.750 176.117 0.155 0.000 0.987 23 I CA -1.109 60.241 61.300 0.082 0.000 1.180 23 I CB 1.967 39.991 38.000 0.040 0.000 1.340 23 I HN 0.584 nan 8.210 nan 0.000 0.455 24 I N 4.567 125.203 120.570 0.109 0.000 2.603 24 I HA 0.531 4.721 4.170 0.033 0.000 0.300 24 I C 0.205 176.395 176.117 0.122 0.000 1.017 24 I CA -0.269 61.109 61.300 0.131 0.000 1.098 24 I CB 2.057 40.104 38.000 0.077 0.000 1.279 24 I HN 0.948 nan 8.210 nan 0.000 0.437 25 S N 4.982 120.775 115.700 0.155 0.000 2.690 25 S HA 0.590 5.080 4.470 0.033 0.000 0.291 25 S C 0.894 175.538 174.600 0.074 0.000 1.138 25 S CA -0.141 58.130 58.200 0.118 0.000 1.013 25 S CB 1.694 65.004 63.200 0.184 0.000 1.053 25 S HN 0.820 nan 8.310 nan 0.000 0.539 26 A N 0.545 123.395 122.820 0.051 0.000 2.019 26 A HA -0.029 4.311 4.320 0.033 0.000 0.219 26 A C 1.623 179.229 177.584 0.036 0.000 1.164 26 A CA 1.515 53.573 52.037 0.035 0.000 0.644 26 A CB -0.950 18.064 19.000 0.024 0.000 0.805 26 A HN 0.859 nan 8.150 nan 0.000 0.449 27 E N -1.256 118.972 120.200 0.046 0.000 2.511 27 E HA 0.302 4.671 4.350 0.033 0.000 0.196 27 E C 1.236 177.859 176.600 0.038 0.000 1.066 27 E CA 0.718 57.142 56.400 0.039 0.000 0.871 27 E CB -0.228 29.498 29.700 0.043 0.000 0.863 27 E HN 0.749 nan 8.360 nan 0.000 0.520 28 G N 0.766 109.593 108.800 0.046 0.000 2.175 28 G HA2 -0.347 3.633 3.960 0.033 0.000 0.244 28 G HA3 -0.347 3.633 3.960 0.033 0.000 0.244 28 G C 0.286 175.208 174.900 0.036 0.000 0.982 28 G CA 0.183 45.307 45.100 0.039 0.000 0.641 28 G HN 0.267 nan 8.290 nan 0.000 0.527 29 K N 0.342 120.771 120.400 0.048 0.000 2.174 29 K HA 0.685 5.025 4.320 0.033 0.000 0.275 29 K C 0.002 176.602 176.600 0.000 0.000 1.015 29 K CA -0.592 55.682 56.287 -0.021 0.000 0.933 29 K CB 0.378 32.844 32.500 -0.057 0.000 1.025 29 K HN 0.229 nan 8.250 nan 0.000 0.463 30 I N 4.048 124.560 120.570 -0.095 0.000 2.474 30 I HA 0.246 4.436 4.170 0.033 0.000 0.294 30 I C -1.191 174.852 176.117 -0.123 0.000 1.005 30 I CA -0.995 60.313 61.300 0.013 0.000 1.113 30 I CB 1.276 39.315 38.000 0.064 0.000 1.289 30 I HN 0.508 nan 8.210 nan 0.000 0.436 31 Y N 5.798 126.142 120.300 0.074 0.000 2.328 31 Y HA 0.456 5.028 4.550 0.037 0.000 0.336 31 Y C -2.337 173.597 175.900 0.056 0.000 0.960 31 Y CA -2.893 55.250 58.100 0.072 0.000 1.134 31 Y CB 0.904 39.382 38.460 0.031 0.000 1.166 31 Y HN 0.335 nan 8.280 nan 0.000 0.464 32 P HA 0.075 nan 4.420 nan 0.000 0.271 32 P C -0.497 176.839 177.300 0.060 0.000 1.233 32 P CA -0.155 62.997 63.100 0.087 0.000 0.789 32 P CB 0.764 32.526 31.700 0.103 0.000 0.951 33 L N 0.575 121.802 121.223 0.005 0.000 2.399 33 L HA 0.534 4.894 4.340 0.033 0.000 0.266 33 L C 1.264 178.121 176.870 -0.022 0.000 1.114 33 L CA -0.400 54.427 54.840 -0.022 0.000 0.804 33 L CB 0.544 42.574 42.059 -0.049 0.000 1.146 33 L HN 0.427 nan 8.230 nan 0.000 0.451 34 G N -0.381 108.398 108.800 -0.034 0.000 2.488 34 G HA2 0.339 4.319 3.960 0.033 0.000 0.318 34 G HA3 0.339 4.319 3.960 0.033 0.000 0.318 34 G C 0.613 175.485 174.900 -0.047 0.000 1.188 34 G CA -0.070 45.012 45.100 -0.030 0.000 0.944 34 G HN 0.707 nan 8.290 nan 0.000 0.495 35 S N -0.635 115.043 115.700 -0.037 0.000 2.548 35 S HA 0.028 4.518 4.470 0.033 0.000 0.215 35 S C 0.517 175.091 174.600 -0.043 0.000 0.976 35 S CA 0.120 58.301 58.200 -0.032 0.000 0.908 35 S CB -0.268 62.920 63.200 -0.020 0.000 0.781 35 S HN 0.668 nan 8.310 nan 0.000 0.519 36 D N 1.609 121.979 120.400 -0.049 0.000 2.399 36 D HA 0.049 4.709 4.640 0.033 0.000 0.241 36 D C 0.563 176.858 176.300 -0.009 0.000 1.133 36 D CA 0.003 53.979 54.000 -0.040 0.000 0.890 36 D CB 0.575 41.359 40.800 -0.026 0.000 1.201 36 D HN 0.017 nan 8.370 nan 0.000 0.432 37 T N 1.170 115.752 114.554 0.046 0.000 2.803 37 T HA -0.202 4.168 4.350 0.033 0.000 0.269 37 T C 2.136 176.883 174.700 0.078 0.000 1.052 37 T CA 2.634 64.818 62.100 0.139 0.000 1.136 37 T CB -0.321 68.667 68.868 0.201 0.000 0.864 37 T HN 0.694 nan 8.240 nan 0.000 0.467 38 K N 1.017 121.440 120.400 0.039 0.000 2.097 38 K HA -0.019 4.321 4.320 0.033 0.000 0.206 38 K C 2.475 179.057 176.600 -0.031 0.000 1.049 38 K CA 1.483 57.782 56.287 0.019 0.000 0.933 38 K CB -1.332 31.175 32.500 0.012 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 V N 0.712 120.587 119.914 -0.065 0.000 2.270 39 V HA -0.174 3.966 4.120 0.033 0.000 0.245 39 V C 2.457 178.408 176.094 -0.238 0.000 1.043 39 V CA 1.356 63.581 62.300 -0.126 0.000 1.014 39 V CB -0.348 31.403 31.823 -0.120 0.000 0.645 39 V HN 0.442 nan 8.190 nan 0.000 0.447 40 L N 0.008 121.054 121.223 -0.294 0.000 2.093 40 L HA -0.089 4.271 4.340 0.033 0.000 0.208 40 L C 2.692 179.258 176.870 -0.506 0.000 1.085 40 L CA 1.979 56.447 54.840 -0.620 0.000 0.755 40 L CB -1.538 40.072 42.059 -0.748 0.000 0.904 40 L HN 0.393 nan 8.230 nan 0.000 0.435 41 S N -1.220 114.417 115.700 -0.105 0.000 2.359 41 S HA -0.211 4.279 4.470 0.033 0.000 0.224 41 S C 2.023 176.608 174.600 -0.026 0.000 1.035 41 S CA 2.062 60.296 58.200 0.056 0.000 1.018 41 S CB -0.103 63.168 63.200 0.118 0.000 0.876 41 S HN 0.512 nan 8.310 nan 0.000 0.448 42 T N 2.035 116.540 114.554 -0.082 0.000 2.708 42 T HA -0.055 4.315 4.350 0.033 0.000 0.266 42 T C 1.701 176.323 174.700 -0.130 0.000 1.037 42 T CA 1.569 63.627 62.100 -0.072 0.000 1.146 42 T CB -0.401 68.421 68.868 -0.076 0.000 0.865 42 T HN 0.274 nan 8.240 nan 0.000 0.435 43 I N 0.702 121.094 120.570 -0.297 0.000 2.179 43 I HA -0.084 4.106 4.170 0.033 0.000 0.242 43 I C 1.823 177.735 176.117 -0.342 0.000 1.088 43 I CA 1.216 62.290 61.300 -0.377 0.000 1.357 43 I CB -0.646 36.983 38.000 -0.618 0.000 1.051 43 I HN 0.167 nan 8.210 nan 0.000 0.409 44 F N 0.693 120.449 119.950 -0.323 0.000 2.293 44 F HA -0.122 4.424 4.527 0.032 0.000 0.300 44 F C 2.424 178.103 175.800 -0.203 0.000 1.086 44 F CA 0.967 58.658 58.000 -0.515 0.000 1.375 44 F CB -1.054 37.351 39.000 -0.991 0.000 1.045 44 F HN 0.201 nan 8.300 nan 0.000 0.516 45 E N 0.200 120.467 120.200 0.111 0.000 2.072 45 E HA -0.142 4.228 4.350 0.033 0.000 0.191 45 E C 2.316 179.036 176.600 0.200 0.000 0.985 45 E CA 0.946 57.468 56.400 0.203 0.000 0.801 45 E CB -0.339 29.466 29.700 0.175 0.000 0.750 45 E HN 0.368 nan 8.360 nan 0.000 0.452 46 L N 0.126 121.422 121.223 0.122 0.000 2.093 46 L HA -0.141 4.219 4.340 0.033 0.000 0.208 46 L C 2.423 179.375 176.870 0.138 0.000 1.085 46 L CA 0.744 55.651 54.840 0.112 0.000 0.755 46 L CB -0.350 41.739 42.059 0.052 0.000 0.904 46 L HN 0.122 nan 8.230 nan 0.000 0.435 47 F N 0.775 120.710 119.950 -0.025 0.000 2.134 47 F HA -0.227 4.318 4.527 0.030 0.000 0.299 47 F C 2.582 178.392 175.800 0.017 0.000 1.097 47 F CA 1.694 59.684 58.000 -0.016 0.000 1.264 47 F CB -0.142 38.850 39.000 -0.014 0.000 1.001 47 F HN -0.055 nan 8.300 nan 0.000 0.479 48 S N 0.294 116.086 115.700 0.153 0.000 2.406 48 S HA -0.112 4.378 4.470 0.033 0.000 0.228 48 S C 1.899 176.407 174.600 -0.153 0.000 1.020 48 S CA 0.810 59.030 58.200 0.033 0.000 0.965 48 S CB -0.276 63.028 63.200 0.174 0.000 0.798 48 S HN 0.381 nan 8.310 nan 0.000 0.488 49 R N 1.377 121.829 120.500 -0.079 0.000 2.112 49 R HA -0.128 4.232 4.340 0.033 0.000 0.242 49 R C -0.663 175.551 176.300 -0.145 0.000 1.137 49 R CA 1.832 57.865 56.100 -0.112 0.000 0.944 49 R CB -1.929 28.464 30.300 0.155 0.000 0.857 49 R HN 0.366 nan 8.270 nan 0.000 0.435 50 P HA -0.107 nan 4.420 nan 0.000 0.217 50 P C 1.141 178.354 177.300 -0.144 0.000 1.150 50 P CA 1.237 64.266 63.100 -0.118 0.000 0.832 50 P CB -0.035 31.581 31.700 -0.139 0.000 0.787 51 I N -1.215 119.240 120.570 -0.192 0.000 2.202 51 I HA -0.199 3.991 4.170 0.033 0.000 0.242 51 I C 2.302 178.327 176.117 -0.153 0.000 1.091 51 I CA 1.330 62.529 61.300 -0.167 0.000 1.368 51 I CB -0.652 37.239 38.000 -0.182 0.000 1.058 51 I HN -0.166 nan 8.210 nan 0.000 0.410 52 I N 0.902 121.335 120.570 -0.229 0.000 2.264 52 I HA -0.321 3.869 4.170 0.033 0.000 0.248 52 I C 2.324 178.344 176.117 -0.162 0.000 1.111 52 I CA 1.687 62.833 61.300 -0.256 0.000 1.382 52 I CB -0.537 37.131 38.000 -0.554 0.000 1.060 52 I HN 0.336 nan 8.210 nan 0.000 0.418 53 N N 1.169 119.788 118.700 -0.134 0.000 2.142 53 N HA -0.233 4.527 4.740 0.033 0.000 0.186 53 N C 1.871 177.367 175.510 -0.023 0.000 1.023 53 N CA 1.417 54.436 53.050 -0.052 0.000 0.852 53 N CB -0.092 38.379 38.487 -0.026 0.000 0.998 53 N HN 0.179 nan 8.380 nan 0.000 0.424 54 K N 0.073 120.452 120.400 -0.035 0.000 2.026 54 K HA -0.103 4.237 4.320 0.033 0.000 0.208 54 K C 1.632 178.247 176.600 0.025 0.000 1.048 54 K CA 1.202 57.482 56.287 -0.011 0.000 0.929 54 K CB -0.097 32.386 32.500 -0.028 0.000 0.713 54 K HN 0.155 nan 8.250 nan 0.000 0.439 55 I N 1.515 122.095 120.570 0.016 0.000 2.252 55 I HA -0.166 4.024 4.170 0.033 0.000 0.245 55 I C 2.609 178.804 176.117 0.130 0.000 1.102 55 I CA 1.317 62.660 61.300 0.072 0.000 1.385 55 I CB -1.633 36.370 38.000 0.005 0.000 1.064 55 I HN 0.243 nan 8.210 nan 0.000 0.414 56 A N 0.890 123.740 122.820 0.051 0.000 1.883 56 A HA -0.251 4.089 4.320 0.033 0.000 0.217 56 A C 2.363 180.070 177.584 0.205 0.000 1.186 56 A CA 1.991 54.081 52.037 0.089 0.000 0.624 56 A CB -0.764 18.256 19.000 0.033 0.000 0.822 56 A HN 0.566 nan 8.150 nan 0.000 0.444 57 E N 0.270 120.539 120.200 0.116 0.000 2.077 57 E HA -0.251 4.119 4.350 0.033 0.000 0.193 57 E C 2.113 178.766 176.600 0.089 0.000 0.989 57 E CA 2.110 58.559 56.400 0.082 0.000 0.800 57 E CB -0.356 29.367 29.700 0.038 0.000 0.746 57 E HN 0.516 nan 8.360 nan 0.000 0.452 58 K N 1.127 121.593 120.400 0.110 0.000 2.209 58 K HA -0.137 4.203 4.320 0.033 0.000 0.204 58 K C 1.760 178.341 176.600 -0.033 0.000 1.048 58 K CA 1.668 57.983 56.287 0.047 0.000 0.940 58 K CB -0.975 31.568 32.500 0.072 0.000 0.729 58 K HN 0.454 nan 8.250 nan 0.000 0.451 59 H N -1.592 117.549 119.070 0.119 0.000 2.549 59 H HA 0.250 4.826 4.556 0.034 0.000 0.279 59 H C 1.283 176.695 175.328 0.140 0.000 1.018 59 H CA 0.366 56.527 56.048 0.189 0.000 1.175 59 H CB 0.747 30.708 29.762 0.332 0.000 1.485 59 H HN 0.600 nan 8.280 nan 0.000 0.543 60 G N 0.941 109.817 108.800 0.127 0.000 2.143 60 G HA2 -0.291 3.689 3.960 0.033 0.000 0.249 60 G HA3 -0.291 3.689 3.960 0.033 0.000 0.249 60 G C -0.444 174.375 174.900 -0.136 0.000 0.981 60 G CA -0.104 44.976 45.100 -0.034 0.000 0.665 60 G HN 0.320 nan 8.290 nan 0.000 0.528 61 Y N -0.452 119.832 120.300 -0.027 0.000 2.310 61 Y HA 0.612 5.183 4.550 0.034 0.000 0.326 61 Y C 1.201 176.997 175.900 -0.174 0.000 1.151 61 Y CA 0.057 58.092 58.100 -0.108 0.000 1.195 61 Y CB 0.933 39.352 38.460 -0.069 0.000 1.210 61 Y HN 0.508 nan 8.280 nan 0.000 0.483 62 I N 2.631 123.070 120.570 -0.218 0.000 2.581 62 I HA 0.567 4.757 4.170 0.033 0.000 0.288 62 I C -0.372 175.640 176.117 -0.175 0.000 1.047 62 I CA -0.804 60.319 61.300 -0.294 0.000 1.374 62 I CB 0.571 38.170 38.000 -0.669 0.000 1.423 62 I HN 0.448 nan 8.210 nan 0.000 0.549 63 V N 5.179 125.069 119.914 -0.040 0.000 2.448 63 V HA 0.612 4.752 4.120 0.033 0.000 0.295 63 V C -0.157 176.010 176.094 0.121 0.000 1.025 63 V CA -0.626 61.720 62.300 0.077 0.000 0.859 63 V CB 1.287 33.180 31.823 0.117 0.000 0.988 63 V HN 0.995 nan 8.190 nan 0.000 0.431 64 E N 3.328 123.639 120.200 0.186 0.000 2.234 64 E HA 0.542 4.912 4.350 0.033 0.000 0.266 64 E C -1.000 175.678 176.600 0.130 0.000 0.877 64 E CA -0.565 55.949 56.400 0.189 0.000 0.758 64 E CB 2.017 31.906 29.700 0.315 0.000 1.170 64 E HN 0.766 nan 8.360 nan 0.000 0.415 65 E N 3.221 123.448 120.200 0.045 0.000 2.222 65 E HA 0.383 4.753 4.350 0.033 0.000 0.267 65 E C -2.368 174.203 176.600 -0.049 0.000 0.963 65 E CA -2.278 54.066 56.400 -0.095 0.000 0.837 65 E CB 1.423 31.033 29.700 -0.149 0.000 1.183 65 E HN 0.363 nan 8.360 nan 0.000 0.403 66 P HA 0.020 nan 4.420 nan 0.000 0.268 66 P C -0.005 177.261 177.300 -0.056 0.000 1.205 66 P CA 0.243 63.324 63.100 -0.031 0.000 0.771 66 P CB 0.506 32.201 31.700 -0.009 0.000 0.858 67 K N -0.166 120.193 120.400 -0.068 0.000 2.361 67 K HA 0.291 4.631 4.320 0.033 0.000 0.196 67 K C 1.188 177.711 176.600 -0.128 0.000 1.039 67 K CA 1.488 57.728 56.287 -0.080 0.000 1.001 67 K CB -0.811 31.647 32.500 -0.070 0.000 0.795 67 K HN 0.722 nan 8.250 nan 0.000 0.495 68 Q N 1.180 120.854 119.800 -0.210 0.000 2.365 68 Q HA 0.544 4.904 4.340 0.033 0.000 0.269 68 Q C -0.425 175.445 176.000 -0.216 0.000 1.061 68 Q CA -0.968 54.657 55.803 -0.298 0.000 0.816 68 Q CB 0.609 28.975 28.738 -0.620 0.000 1.325 68 Q HN 0.480 nan 8.270 nan 0.000 0.446 69 Q N 1.438 121.157 119.800 -0.136 0.000 2.421 69 Q HA 0.169 4.529 4.340 0.033 0.000 0.255 69 Q C -0.236 175.761 176.000 -0.005 0.000 1.013 69 Q CA 0.547 56.321 55.803 -0.050 0.000 0.895 69 Q CB 0.601 29.319 28.738 -0.033 0.000 1.271 69 Q HN 0.956 nan 8.270 nan 0.000 0.460 70 N N -0.511 118.238 118.700 0.081 0.000 2.965 70 N HA -0.162 4.598 4.740 0.033 0.000 0.232 70 N C -0.954 174.758 175.510 0.336 0.000 0.913 70 N CA 0.971 54.124 53.050 0.171 0.000 0.981 70 N CB -1.413 37.169 38.487 0.158 0.000 1.077 70 N HN 0.543 nan 8.380 nan 0.000 0.589 71 H N -0.205 118.902 119.070 0.062 0.000 2.476 71 H HA 0.428 5.002 4.556 0.029 0.000 0.328 71 H C -0.336 175.058 175.328 0.111 0.000 1.073 71 H CA -0.656 55.443 56.048 0.085 0.000 1.229 71 H CB 0.374 30.157 29.762 0.034 0.000 1.432 71 H HN 0.206 nan 8.280 nan 0.000 0.477 72 Y N 6.072 126.399 120.300 0.046 0.000 2.301 72 Y HA 0.381 4.946 4.550 0.026 0.000 0.325 72 Y C -2.650 173.177 175.900 -0.121 0.000 1.203 72 Y CA -1.955 56.126 58.100 -0.032 0.000 1.255 72 Y CB 1.094 39.526 38.460 -0.046 0.000 1.232 72 Y HN 0.484 nan 8.280 nan 0.000 0.501 73 P HA 0.271 nan 4.420 nan 0.000 0.288 73 P C -0.800 176.265 177.300 -0.392 0.000 1.297 73 P CA -0.284 62.246 63.100 -0.949 0.000 0.864 73 P CB 1.998 32.851 31.700 -1.412 0.000 1.237 74 D N -0.724 119.482 120.400 -0.323 0.000 2.149 74 D HA -0.067 4.593 4.640 0.033 0.000 0.198 74 D C -0.196 175.513 176.300 -0.985 0.000 0.990 74 D CA 1.924 55.593 54.000 -0.552 0.000 0.839 74 D CB -0.356 40.186 40.800 -0.430 0.000 0.948 74 D HN 0.321 nan 8.370 nan 0.000 0.460 75 F N -0.673 119.242 119.950 -0.058 0.000 2.573 75 F HA 0.367 4.914 4.527 0.034 0.000 0.316 75 F C -0.384 175.407 175.800 -0.015 0.000 1.148 75 F CA -0.995 56.998 58.000 -0.012 0.000 0.940 75 F CB 2.144 41.144 39.000 0.000 0.000 1.214 75 F HN -0.469 nan 8.300 nan 0.000 0.448 76 T N 4.808 119.490 114.554 0.213 0.000 2.758 76 T HA 0.662 5.032 4.350 0.033 0.000 0.285 76 T C -0.762 174.081 174.700 0.239 0.000 0.981 76 T CA -0.421 61.842 62.100 0.270 0.000 0.965 76 T CB 0.752 69.860 68.868 0.400 0.000 0.927 76 T HN 0.172 nan 8.240 nan 0.000 0.448 77 L N 4.800 126.112 121.223 0.150 0.000 2.329 77 L HA 0.721 5.081 4.340 0.033 0.000 0.279 77 L C -0.744 176.283 176.870 0.262 0.000 1.014 77 L CA -0.793 54.114 54.840 0.113 0.000 0.814 77 L CB 1.026 43.034 42.059 -0.085 0.000 1.257 77 L HN 0.741 nan 8.230 nan 0.000 0.424 78 Y N -0.288 120.137 120.300 0.209 0.000 2.565 78 Y HA 0.573 5.142 4.550 0.031 0.000 0.330 78 Y C -1.157 174.700 175.900 -0.072 0.000 1.150 78 Y CA -1.453 56.711 58.100 0.106 0.000 1.055 78 Y CB 1.085 39.451 38.460 -0.157 0.000 1.337 78 Y HN 0.378 nan 8.280 nan 0.000 0.457 79 K N 3.610 123.866 120.400 -0.240 0.000 2.205 79 K HA 0.293 4.633 4.320 0.033 0.000 0.279 79 K C -2.137 174.421 176.600 -0.071 0.000 1.027 79 K CA -1.747 54.309 56.287 -0.385 0.000 0.932 79 K CB 1.295 33.490 32.500 -0.508 0.000 1.032 79 K HN 0.427 nan 8.250 nan 0.000 0.466 80 P HA -0.229 nan 4.420 nan 0.000 0.216 80 P C 0.867 178.179 177.300 0.019 0.000 1.150 80 P CA 1.360 64.483 63.100 0.038 0.000 0.843 80 P CB 0.204 31.892 31.700 -0.021 0.000 0.787 81 S N -1.671 114.006 115.700 -0.038 0.000 2.607 81 S HA -0.010 4.480 4.470 0.033 0.000 0.224 81 S C 0.675 175.248 174.600 -0.045 0.000 0.969 81 S CA 0.430 58.604 58.200 -0.043 0.000 0.927 81 S CB -0.681 62.486 63.200 -0.056 0.000 0.772 81 S HN 0.250 nan 8.310 nan 0.000 0.533 82 E N 1.568 121.743 120.200 -0.043 0.000 4.129 82 E HA 0.176 4.546 4.350 0.033 0.000 0.222 82 E C -2.266 174.285 176.600 -0.081 0.000 1.179 82 E CA -1.588 54.779 56.400 -0.054 0.000 1.334 82 E CB 1.128 30.799 29.700 -0.049 0.000 1.202 82 E HN 0.329 nan 8.360 nan 0.000 0.428 83 P HA -0.118 nan 4.420 nan 0.000 0.228 83 P C 0.329 177.418 177.300 -0.351 0.000 1.151 83 P CA 0.903 63.819 63.100 -0.307 0.000 0.770 83 P CB 0.368 31.898 31.700 -0.284 0.000 0.786 84 N N -0.210 118.359 118.700 -0.218 0.000 2.235 84 N HA 0.080 4.840 4.740 0.033 0.000 0.209 84 N C 0.363 175.770 175.510 -0.172 0.000 1.122 84 N CA 0.226 53.157 53.050 -0.198 0.000 0.845 84 N CB 0.197 38.612 38.487 -0.120 0.000 1.004 84 N HN 0.220 nan 8.380 nan 0.000 0.499 85 K N 0.524 120.825 120.400 -0.165 0.000 3.202 85 K HA 0.219 4.559 4.320 0.033 0.000 0.206 85 K C -0.360 176.164 176.600 -0.127 0.000 1.142 85 K CA -0.222 55.999 56.287 -0.109 0.000 0.979 85 K CB 0.916 33.394 32.500 -0.037 0.000 0.863 85 K HN -0.042 nan 8.250 nan 0.000 0.479 86 K N 0.993 121.223 120.400 -0.283 0.000 2.258 86 K HA 0.293 4.633 4.320 0.033 0.000 0.264 86 K C 0.015 176.509 176.600 -0.176 0.000 1.007 86 K CA 0.069 56.166 56.287 -0.316 0.000 0.941 86 K CB 0.920 32.902 32.500 -0.863 0.000 0.966 86 K HN 0.118 nan 8.250 nan 0.000 0.480 87 I N 1.682 122.176 120.570 -0.126 0.000 2.406 87 I HA 0.268 4.458 4.170 0.033 0.000 0.290 87 I C -0.335 175.687 176.117 -0.159 0.000 0.999 87 I CA -0.705 60.396 61.300 -0.332 0.000 1.124 87 I CB 1.898 39.468 38.000 -0.716 0.000 1.289 87 I HN 0.591 nan 8.210 nan 0.000 0.441 88 A N 7.807 130.463 122.820 -0.273 0.000 2.312 88 A HA 0.869 5.209 4.320 0.033 0.000 0.326 88 A C -0.595 176.873 177.584 -0.195 0.000 1.172 88 A CA -0.429 51.446 52.037 -0.270 0.000 0.821 88 A CB 0.670 19.347 19.000 -0.538 0.000 1.166 88 A HN 0.686 nan 8.150 nan 0.000 0.493 89 I N 1.999 122.530 120.570 -0.064 0.000 2.478 89 I HA 0.298 4.488 4.170 0.033 0.000 0.287 89 I C -1.135 175.074 176.117 0.154 0.000 1.042 89 I CA -0.542 60.836 61.300 0.129 0.000 1.067 89 I CB 2.060 40.191 38.000 0.220 0.000 1.233 89 I HN 0.588 nan 8.210 nan 0.000 0.431 90 D N 6.217 126.729 120.400 0.187 0.000 2.269 90 D HA 0.527 5.187 4.640 0.033 0.000 0.244 90 D C -0.951 175.479 176.300 0.218 0.000 0.992 90 D CA -0.375 53.744 54.000 0.199 0.000 0.894 90 D CB 2.323 43.300 40.800 0.295 0.000 1.248 90 D HN 0.143 nan 8.370 nan 0.000 0.468 91 I N 1.644 122.352 120.570 0.231 0.000 2.378 91 I HA 0.548 4.738 4.170 0.033 0.000 0.291 91 I C -0.037 176.201 176.117 0.202 0.000 0.992 91 I CA -0.833 60.603 61.300 0.227 0.000 1.154 91 I CB 0.749 38.935 38.000 0.311 0.000 1.315 91 I HN 0.344 nan 8.210 nan 0.000 0.448 92 A N 4.916 127.818 122.820 0.135 0.000 2.371 92 A HA 0.895 5.235 4.320 0.033 0.000 0.311 92 A C -0.389 177.410 177.584 0.359 0.000 1.068 92 A CA -0.404 51.760 52.037 0.211 0.000 0.744 92 A CB 1.493 20.562 19.000 0.115 0.000 1.239 92 A HN 0.673 nan 8.150 nan 0.000 0.435 93 T N 0.676 115.528 114.554 0.498 0.000 2.906 93 T HA 0.820 5.190 4.350 0.033 0.000 0.295 93 T C -0.446 174.468 174.700 0.357 0.000 1.061 93 T CA -0.432 61.986 62.100 0.529 0.000 1.000 93 T CB 1.913 71.098 68.868 0.529 0.000 1.103 93 T HN 0.940 nan 8.240 nan 0.000 0.486 94 T N 0.907 115.563 114.554 0.170 0.000 2.769 94 T HA 0.651 5.021 4.350 0.033 0.000 0.306 94 T C -2.010 172.510 174.700 -0.299 0.000 1.400 94 T CA -0.731 61.296 62.100 -0.122 0.000 1.007 94 T CB 1.070 69.600 68.868 -0.563 0.000 1.392 94 T HN 0.627 nan 8.240 nan 0.000 0.500 95 Y N -0.455 119.547 120.300 -0.497 0.000 2.630 95 Y HA 0.876 5.443 4.550 0.027 0.000 0.337 95 Y C -0.341 175.336 175.900 -0.373 0.000 1.051 95 Y CA -0.863 56.791 58.100 -0.743 0.000 1.121 95 Y CB 1.720 39.751 38.460 -0.714 0.000 1.299 95 Y HN 0.614 nan 8.280 nan 0.000 0.498 96 T N 0.515 114.960 114.554 -0.182 0.000 2.900 96 T HA 0.322 4.691 4.350 0.033 0.000 0.295 96 T C -0.217 174.539 174.700 0.094 0.000 1.044 96 T CA -0.719 61.289 62.100 -0.153 0.000 0.995 96 T CB 1.303 70.110 68.868 -0.102 0.000 1.072 96 T HN 0.902 nan 8.240 nan 0.000 0.473 97 N N 1.028 119.764 118.700 0.060 0.000 2.395 97 N HA 0.122 4.882 4.740 0.033 0.000 0.175 97 N C 0.146 175.708 175.510 0.087 0.000 1.029 97 N CA 0.283 53.417 53.050 0.140 0.000 0.897 97 N CB 0.325 38.880 38.487 0.113 0.000 0.991 97 N HN 0.191 nan 8.380 nan 0.000 0.441 98 K N 1.250 121.681 120.400 0.052 0.000 2.427 98 K HA 0.265 4.605 4.320 0.033 0.000 0.252 98 K C -1.278 175.345 176.600 0.038 0.000 0.931 98 K CA -0.065 56.248 56.287 0.045 0.000 0.793 98 K CB 1.416 33.939 32.500 0.038 0.000 1.211 98 K HN 0.015 nan 8.250 nan 0.000 0.426 99 E N 0.456 120.679 120.200 0.038 0.000 2.442 99 E HA 0.170 4.540 4.350 0.033 0.000 0.262 99 E C 0.747 177.371 176.600 0.040 0.000 1.004 99 E CA 0.757 57.177 56.400 0.032 0.000 0.928 99 E CB -0.925 28.791 29.700 0.026 0.000 0.937 99 E HN 0.954 nan 8.360 nan 0.000 0.446 100 N N 1.043 119.774 118.700 0.051 0.000 2.800 100 N HA -0.202 4.558 4.740 0.033 0.000 0.250 100 N C 0.371 175.999 175.510 0.197 0.000 1.078 100 N CA 1.548 54.661 53.050 0.104 0.000 0.804 100 N CB -2.204 36.313 38.487 0.049 0.000 1.135 100 N HN 0.842 nan 8.380 nan 0.000 0.565 101 E N -0.139 120.136 120.200 0.125 0.000 2.369 101 E HA 0.301 4.671 4.350 0.033 0.000 0.255 101 E C 0.086 176.692 176.600 0.009 0.000 1.172 101 E CA -0.659 55.806 56.400 0.108 0.000 0.932 101 E CB 0.563 30.275 29.700 0.019 0.000 1.040 101 E HN 0.523 nan 8.360 nan 0.000 0.454 102 K N 1.259 121.513 120.400 -0.243 0.000 2.319 102 K HA 0.203 4.543 4.320 0.033 0.000 0.265 102 K C 0.132 176.591 176.600 -0.234 0.000 1.000 102 K CA 0.276 56.257 56.287 -0.510 0.000 0.943 102 K CB 0.275 32.278 32.500 -0.828 0.000 0.950 102 K HN 0.385 nan 8.250 nan 0.000 0.485 103 I N -3.076 117.410 120.570 -0.140 0.000 3.074 103 I HA 0.760 4.950 4.170 0.033 0.000 0.310 103 I C -1.065 175.111 176.117 0.098 0.000 1.153 103 I CA -1.121 60.131 61.300 -0.079 0.000 0.993 103 I CB 2.182 40.043 38.000 -0.233 0.000 1.237 103 I HN 0.455 nan 8.210 nan 0.000 0.443 104 K N 2.538 122.882 120.400 -0.094 0.000 2.523 104 K HA 0.787 5.127 4.320 0.033 0.000 0.257 104 K C -2.074 174.383 176.600 -0.238 0.000 0.932 104 K CA -0.470 55.855 56.287 0.065 0.000 0.812 104 K CB 1.655 34.253 32.500 0.164 0.000 1.326 104 K HN 0.558 nan 8.250 nan 0.000 0.433 105 F N 0.343 120.388 119.950 0.157 0.000 2.575 105 F HA 0.680 5.221 4.527 0.024 0.000 0.330 105 F C 1.204 177.075 175.800 0.118 0.000 1.056 105 F CA -0.711 57.358 58.000 0.114 0.000 0.964 105 F CB 2.723 41.794 39.000 0.118 0.000 1.258 105 F HN 0.555 nan 8.300 nan 0.000 0.484 106 T N -0.171 114.565 114.554 0.303 0.000 2.799 106 T HA 0.572 4.942 4.350 0.033 0.000 0.286 106 T C -0.187 174.629 174.700 0.194 0.000 0.973 106 T CA -0.621 61.591 62.100 0.187 0.000 1.035 106 T CB 0.704 69.659 68.868 0.145 0.000 0.932 106 T HN 0.571 nan 8.240 nan 0.000 0.469 107 L N 2.437 123.726 121.223 0.109 0.000 3.110 107 L HA 0.533 4.893 4.340 0.033 0.000 0.266 107 L C 1.167 178.073 176.870 0.059 0.000 1.257 107 L CA -0.490 54.413 54.840 0.104 0.000 1.038 107 L CB -0.524 41.588 42.059 0.088 0.000 1.395 107 L HN 1.231 nan 8.230 nan 0.000 0.566 108 G N -0.385 108.440 108.800 0.042 0.000 2.663 108 G HA2 -0.033 3.947 3.960 0.033 0.000 0.686 108 G HA3 -0.033 3.947 3.960 0.033 0.000 0.686 108 G C -0.035 174.789 174.900 -0.127 0.000 1.288 108 G CA -0.699 44.404 45.100 0.004 0.000 0.836 108 G HN 0.320 nan 8.290 nan 0.000 0.584 109 G N -0.917 107.770 108.800 -0.189 0.000 2.491 109 G HA2 0.563 4.543 3.960 0.033 0.000 0.242 109 G HA3 0.563 4.543 3.960 0.033 0.000 0.242 109 G C 0.596 175.257 174.900 -0.398 0.000 1.266 109 G CA 0.662 45.574 45.100 -0.312 0.000 0.844 109 G HN 1.795 nan 8.290 nan 0.000 0.571 110 Y N -1.344 118.777 120.300 -0.299 0.000 2.467 110 Y HA 0.289 4.860 4.550 0.035 0.000 0.250 110 Y C 1.736 177.499 175.900 -0.228 0.000 1.155 110 Y CA 0.208 58.145 58.100 -0.272 0.000 1.249 110 Y CB -0.019 38.442 38.460 0.002 0.000 1.146 110 Y HN 0.448 nan 8.280 nan 0.000 0.524 111 T N -2.794 111.537 114.554 -0.372 0.000 3.132 111 T HA 0.323 4.693 4.350 0.033 0.000 0.274 111 T C 0.809 175.349 174.700 -0.266 0.000 1.011 111 T CA 0.290 62.236 62.100 -0.257 0.000 0.899 111 T CB -0.312 68.400 68.868 -0.259 0.000 1.089 111 T HN 0.369 nan 8.240 nan 0.000 0.543 112 S N 1.679 117.143 115.700 -0.393 0.000 3.976 112 S HA 0.328 4.817 4.470 0.033 0.000 0.189 112 S C 1.402 175.784 174.600 -0.363 0.000 0.917 112 S CA -0.013 58.000 58.200 -0.311 0.000 1.552 112 S CB -1.011 62.054 63.200 -0.225 0.000 0.676 112 S HN 0.323 nan 8.310 nan 0.000 0.738 113 F N 2.590 122.396 119.950 -0.239 0.000 2.307 113 F HA 0.065 4.608 4.527 0.027 0.000 0.301 113 F C 2.085 177.561 175.800 -0.540 0.000 1.076 113 F CA 0.781 58.608 58.000 -0.288 0.000 1.383 113 F CB -1.135 37.732 39.000 -0.223 0.000 1.055 113 F HN 0.412 nan 8.300 nan 0.000 0.526 114 I N -0.825 119.099 120.570 -1.077 0.000 2.830 114 I HA -0.014 4.176 4.170 0.033 0.000 0.263 114 I C 2.100 177.948 176.117 -0.447 0.000 1.230 114 I CA 1.093 61.859 61.300 -0.890 0.000 1.480 114 I CB -0.329 37.191 38.000 -0.799 0.000 1.095 114 I HN 0.087 nan 8.210 nan 0.000 0.455 115 R N 0.378 120.687 120.500 -0.319 0.000 2.250 115 R HA 0.217 4.577 4.340 0.033 0.000 0.194 115 R C 0.369 176.617 176.300 -0.086 0.000 0.927 115 R CA 0.048 56.057 56.100 -0.152 0.000 1.052 115 R CB 0.130 30.363 30.300 -0.111 0.000 1.055 115 R HN 0.256 nan 8.270 nan 0.000 0.537 116 N N 1.228 119.873 118.700 -0.091 0.000 2.776 116 N HA 0.014 4.773 4.740 0.033 0.000 0.245 116 N C -0.181 175.352 175.510 0.037 0.000 1.121 116 N CA -0.059 52.980 53.050 -0.017 0.000 0.852 116 N CB 0.851 39.326 38.487 -0.021 0.000 1.142 116 N HN -0.040 nan 8.380 nan 0.000 0.514 117 N N 1.331 120.081 118.700 0.084 0.000 2.391 117 N HA -0.248 4.512 4.740 0.033 0.000 0.200 117 N C 0.904 176.552 175.510 0.230 0.000 0.993 117 N CA 2.687 55.855 53.050 0.197 0.000 0.917 117 N CB 0.278 38.884 38.487 0.198 0.000 0.966 117 N HN 0.623 nan 8.380 nan 0.000 0.458 118 T N -5.250 109.395 114.554 0.152 0.000 3.087 118 T HA 0.160 4.530 4.350 0.033 0.000 0.283 118 T C 0.269 175.012 174.700 0.072 0.000 0.956 118 T CA -0.574 61.599 62.100 0.123 0.000 0.894 118 T CB 0.070 68.991 68.868 0.087 0.000 1.160 118 T HN 0.037 nan 8.240 nan 0.000 0.532 119 K N 2.205 122.649 120.400 0.073 0.000 2.383 119 K HA 0.168 4.508 4.320 0.033 0.000 0.286 119 K C -0.417 176.193 176.600 0.017 0.000 1.051 119 K CA 0.011 56.313 56.287 0.024 0.000 0.974 119 K CB -0.031 32.471 32.500 0.004 0.000 0.968 119 K HN 0.193 nan 8.250 nan 0.000 0.475 120 N N 1.955 120.549 118.700 -0.175 0.000 2.727 120 N HA -0.249 4.510 4.740 0.033 0.000 0.249 120 N C -0.990 174.334 175.510 -0.309 0.000 1.048 120 N CA 0.938 53.735 53.050 -0.421 0.000 0.714 120 N CB -1.070 37.394 38.487 -0.038 0.000 0.959 120 N HN 0.573 nan 8.380 nan 0.000 0.544 121 I N -1.660 118.715 120.570 -0.325 0.000 2.686 121 I HA 0.310 4.499 4.170 0.033 0.000 0.295 121 I C 1.046 177.124 176.117 -0.065 0.000 1.114 121 I CA -0.960 60.254 61.300 -0.143 0.000 1.038 121 I CB 1.539 39.442 38.000 -0.160 0.000 1.238 121 I HN -0.169 nan 8.210 nan 0.000 0.420 122 V N 6.025 125.976 119.914 0.063 0.000 2.343 122 V HA -0.151 3.989 4.120 0.033 0.000 0.247 122 V C 0.013 176.017 176.094 -0.150 0.000 1.051 122 V CA 1.574 63.895 62.300 0.035 0.000 1.036 122 V CB -0.728 31.153 31.823 0.097 0.000 0.654 122 V HN 0.602 nan 8.190 nan 0.000 0.451 123 Y N -1.743 118.676 120.300 0.198 0.000 2.570 123 Y HA 0.507 5.076 4.550 0.033 0.000 0.345 123 Y C -2.430 173.605 175.900 0.224 0.000 1.014 123 Y CA -3.024 55.144 58.100 0.114 0.000 1.063 123 Y CB 1.255 39.652 38.460 -0.106 0.000 1.272 123 Y HN -0.057 nan 8.280 nan 0.000 0.477 124 P HA -0.054 nan 4.420 nan 0.000 0.265 124 P C 0.514 178.074 177.300 0.434 0.000 1.193 124 P CA 0.340 63.615 63.100 0.291 0.000 0.765 124 P CB 0.390 32.205 31.700 0.191 0.000 0.823 125 F N 4.128 124.257 119.950 0.299 0.000 2.115 125 F HA -0.274 4.272 4.527 0.032 0.000 0.300 125 F C 1.666 177.698 175.800 0.387 0.000 1.092 125 F CA 2.355 60.580 58.000 0.376 0.000 1.245 125 F CB -0.460 38.727 39.000 0.312 0.000 0.995 125 F HN 0.345 nan 8.300 nan 0.000 0.481 126 D N -0.521 120.054 120.400 0.293 0.000 2.378 126 D HA -0.185 4.475 4.640 0.033 0.000 0.222 126 D C 1.496 177.803 176.300 0.012 0.000 0.980 126 D CA 0.880 54.945 54.000 0.108 0.000 0.907 126 D CB -1.031 39.852 40.800 0.139 0.000 0.899 126 D HN 0.498 nan 8.370 nan 0.000 0.527 127 Q N -1.129 118.666 119.800 -0.009 0.000 2.403 127 Q HA 0.060 4.420 4.340 0.033 0.000 0.203 127 Q C -0.405 175.379 176.000 -0.359 0.000 0.932 127 Q CA 0.120 55.801 55.803 -0.203 0.000 0.945 127 Q CB 0.187 28.747 28.738 -0.298 0.000 1.045 127 Q HN 0.390 nan 8.270 nan 0.000 0.511 128 Y N 0.139 120.320 120.300 -0.199 0.000 2.342 128 Y HA 0.180 4.751 4.550 0.036 0.000 0.334 128 Y C 1.096 176.826 175.900 -0.284 0.000 1.067 128 Y CA -0.793 57.134 58.100 -0.290 0.000 1.128 128 Y CB 0.806 39.020 38.460 -0.411 0.000 1.200 128 Y HN 0.002 nan 8.280 nan 0.000 0.464 129 I N -0.639 119.867 120.570 -0.107 0.000 3.941 129 I HA 0.673 4.863 4.170 0.033 0.000 0.321 129 I C 0.425 176.502 176.117 -0.067 0.000 1.284 129 I CA 0.019 61.278 61.300 -0.069 0.000 1.226 129 I CB 0.435 38.410 38.000 -0.041 0.000 1.045 129 I HN 0.417 nan 8.210 nan 0.000 0.420 130 A N 0.633 123.311 122.820 -0.236 0.000 2.594 130 A HA 0.714 5.054 4.320 0.033 0.000 0.295 130 A C -1.449 175.787 177.584 -0.580 0.000 1.071 130 A CA -0.404 51.494 52.037 -0.232 0.000 0.685 130 A CB 1.014 19.849 19.000 -0.276 0.000 1.285 130 A HN 0.341 nan 8.150 nan 0.000 0.405 131 H N 1.009 120.096 119.070 0.028 0.000 3.078 131 H HA 0.302 4.877 4.556 0.032 0.000 0.319 131 H C -1.604 173.893 175.328 0.281 0.000 0.995 131 H CA -0.246 55.872 56.048 0.118 0.000 1.417 131 H CB 0.826 30.764 29.762 0.293 0.000 1.598 131 H HN 0.664 nan 8.280 nan 0.000 0.515 132 W N 3.288 124.677 121.300 0.149 0.000 2.570 132 W HA 0.407 5.084 4.660 0.029 0.000 0.337 132 W C -0.061 176.514 176.519 0.093 0.000 1.067 132 W CA -0.873 56.523 57.345 0.086 0.000 1.229 132 W CB 1.106 30.577 29.460 0.018 0.000 1.355 132 W HN 0.326 nan 8.180 nan 0.000 0.555 133 I N 4.320 125.065 120.570 0.292 0.000 2.378 133 I HA 0.334 4.524 4.170 0.033 0.000 0.291 133 I C -0.129 175.984 176.117 -0.006 0.000 0.992 133 I CA -1.227 60.160 61.300 0.145 0.000 1.154 133 I CB 1.138 39.200 38.000 0.104 0.000 1.315 133 I HN 0.198 nan 8.210 nan 0.000 0.448 134 I N 5.201 125.721 120.570 -0.083 0.000 2.312 134 I HA 0.365 4.555 4.170 0.033 0.000 0.290 134 I C 0.716 176.490 176.117 -0.572 0.000 1.008 134 I CA -0.242 60.882 61.300 -0.294 0.000 1.226 134 I CB 1.585 39.514 38.000 -0.118 0.000 1.371 134 I HN 0.628 nan 8.210 nan 0.000 0.468 135 G N 5.811 113.801 108.800 -1.349 0.000 2.343 135 G HA2 0.556 4.536 3.960 0.033 0.000 0.319 135 G HA3 0.556 4.536 3.960 0.033 0.000 0.319 135 G C -1.431 172.782 174.900 -1.145 0.000 1.126 135 G CA -0.217 43.870 45.100 -1.689 0.000 0.889 135 G HN 0.393 nan 8.290 nan 0.000 0.457 136 Y N 0.818 120.915 120.300 -0.339 0.000 2.393 136 Y HA 0.559 5.131 4.550 0.036 0.000 0.341 136 Y C 0.054 175.990 175.900 0.060 0.000 0.988 136 Y CA -0.678 57.280 58.100 -0.237 0.000 1.078 136 Y CB 2.801 40.945 38.460 -0.526 0.000 1.203 136 Y HN 0.366 nan 8.280 nan 0.000 0.453 137 V N 4.171 124.186 119.914 0.168 0.000 2.789 137 V HA 0.544 4.684 4.120 0.033 0.000 0.311 137 V C -1.259 174.895 176.094 0.100 0.000 1.073 137 V CA -1.120 61.244 62.300 0.107 0.000 0.921 137 V CB 1.689 33.569 31.823 0.095 0.000 1.009 137 V HN 0.682 nan 8.190 nan 0.000 0.426 138 Y N 0.361 120.707 120.300 0.077 0.000 2.625 138 Y HA 0.800 5.365 4.550 0.024 0.000 0.338 138 Y C -0.428 175.575 175.900 0.171 0.000 1.123 138 Y CA -1.176 56.992 58.100 0.112 0.000 1.046 138 Y CB 1.481 40.045 38.460 0.173 0.000 1.299 138 Y HN 0.387 nan 8.280 nan 0.000 0.464 139 T N 2.213 116.909 114.554 0.236 0.000 2.767 139 T HA 0.684 5.054 4.350 0.033 0.000 0.288 139 T C 0.360 175.252 174.700 0.321 0.000 0.963 139 T CA -0.397 61.810 62.100 0.178 0.000 1.019 139 T CB 0.587 69.537 68.868 0.136 0.000 0.923 139 T HN 1.005 nan 8.240 nan 0.000 0.468 140 R N 1.823 122.489 120.500 0.276 0.000 2.594 140 R HA 0.611 4.970 4.340 0.033 0.000 0.272 140 R C -0.410 175.979 176.300 0.148 0.000 1.074 140 R CA -0.394 55.855 56.100 0.248 0.000 1.105 140 R CB 0.015 30.323 30.300 0.013 0.000 1.008 140 R HN 0.589 nan 8.270 nan 0.000 0.472 141 V N 1.584 121.560 119.914 0.104 0.000 2.525 141 V HA 0.619 4.759 4.120 0.033 0.000 0.299 141 V C 0.496 176.595 176.094 0.009 0.000 1.034 141 V CA -1.028 61.295 62.300 0.038 0.000 0.863 141 V CB 1.482 33.304 31.823 -0.001 0.000 0.999 141 V HN 1.286 nan 8.190 nan 0.000 0.423 142 A N 3.823 126.645 122.820 0.004 0.000 2.565 142 A HA 0.394 4.734 4.320 0.033 0.000 0.237 142 A C 0.816 178.393 177.584 -0.012 0.000 1.053 142 A CA 0.550 52.584 52.037 -0.004 0.000 0.755 142 A CB -0.054 18.947 19.000 0.001 0.000 0.980 142 A HN 0.809 nan 8.150 nan 0.000 0.506 146 S N -0.090 115.637 115.700 0.045 0.000 2.465 146 S HA -0.152 4.338 4.470 0.033 0.000 0.241 146 S C 1.754 176.451 174.600 0.161 0.000 1.000 146 S CA 2.209 60.468 58.200 0.099 0.000 0.964 146 S CB -0.551 62.714 63.200 0.108 0.000 0.763 146 S HN 1.791 nan 8.310 nan 0.000 0.512 147 S N 0.715 116.473 115.700 0.096 0.000 2.603 147 S HA 0.278 4.768 4.470 0.033 0.000 0.220 147 S C 1.188 175.848 174.600 0.100 0.000 0.967 147 S CA -0.217 58.047 58.200 0.106 0.000 0.920 147 S CB -0.550 62.675 63.200 0.041 0.000 0.773 147 S HN 0.549 nan 8.310 nan 0.000 0.529 148 L N 1.818 123.080 121.223 0.064 0.000 2.653 148 L HA 0.252 4.612 4.340 0.033 0.000 0.231 148 L C 0.641 177.515 176.870 0.005 0.000 1.153 148 L CA -0.352 54.511 54.840 0.038 0.000 0.933 148 L CB -0.161 41.909 42.059 0.019 0.000 1.175 148 L HN 0.345 nan 8.230 nan 0.000 0.473 149 K N -2.304 118.082 120.400 -0.023 0.000 2.395 149 K HA 0.692 5.032 4.320 0.033 0.000 0.245 149 K C -0.078 176.393 176.600 -0.215 0.000 1.017 149 K CA -0.592 55.604 56.287 -0.152 0.000 0.852 149 K CB 1.058 33.400 32.500 -0.265 0.000 1.311 149 K HN 0.094 nan 8.250 nan 0.000 0.452 150 T N -1.769 112.591 114.554 -0.323 0.000 2.881 150 T HA 0.649 5.019 4.350 0.033 0.000 0.278 150 T C -0.570 173.835 174.700 -0.491 0.000 0.982 150 T CA -0.359 61.529 62.100 -0.354 0.000 0.989 150 T CB 0.140 68.716 68.868 -0.488 0.000 1.058 150 T HN 0.605 nan 8.240 nan 0.000 0.529 151 Y N -0.814 119.368 120.300 -0.198 0.000 2.638 151 Y HA 0.531 5.100 4.550 0.032 0.000 0.339 151 Y C 0.331 176.165 175.900 -0.110 0.000 1.084 151 Y CA -1.312 56.715 58.100 -0.120 0.000 1.068 151 Y CB 1.927 40.337 38.460 -0.083 0.000 1.294 151 Y HN 0.630 nan 8.280 nan 0.000 0.480 152 N N 0.359 119.123 118.700 0.107 0.000 2.432 152 N HA 0.386 5.146 4.740 0.033 0.000 0.292 152 N C 0.859 176.406 175.510 0.062 0.000 1.193 152 N CA -0.472 52.605 53.050 0.046 0.000 0.878 152 N CB 1.741 40.238 38.487 0.017 0.000 1.252 152 N HN 0.669 nan 8.380 nan 0.000 0.520 153 I N 0.913 121.506 120.570 0.038 0.000 2.315 153 I HA -0.336 3.854 4.170 0.033 0.000 0.251 153 I C 1.550 177.686 176.117 0.030 0.000 1.125 153 I CA 1.273 62.592 61.300 0.032 0.000 1.392 153 I CB -0.269 37.747 38.000 0.026 0.000 1.065 153 I HN 0.558 nan 8.210 nan 0.000 0.424 154 N N 0.596 119.315 118.700 0.031 0.000 2.571 154 N HA -0.159 4.601 4.740 0.033 0.000 0.189 154 N C 0.848 176.379 175.510 0.035 0.000 1.154 154 N CA 0.811 53.878 53.050 0.028 0.000 0.907 154 N CB -0.451 38.049 38.487 0.022 0.000 0.977 154 N HN 0.459 nan 8.380 nan 0.000 0.449 155 E N -0.243 119.990 120.200 0.055 0.000 2.558 155 E HA 0.224 4.594 4.350 0.033 0.000 0.205 155 E C 1.069 177.662 176.600 -0.012 0.000 1.006 155 E CA -0.271 56.171 56.400 0.070 0.000 0.961 155 E CB 0.205 30.035 29.700 0.216 0.000 1.044 155 E HN 0.217 nan 8.360 nan 0.000 0.465 156 L N 0.926 122.134 121.223 -0.024 0.000 2.021 156 L HA -0.298 4.062 4.340 0.033 0.000 0.215 156 L C 1.546 178.356 176.870 -0.099 0.000 1.074 156 L CA 1.860 56.661 54.840 -0.065 0.000 0.760 156 L CB -0.485 41.563 42.059 -0.018 0.000 0.889 156 L HN 0.269 nan 8.230 nan 0.000 0.433 157 N N -0.831 117.832 118.700 -0.063 0.000 2.520 157 N HA -0.143 4.617 4.740 0.033 0.000 0.185 157 N C 1.292 176.747 175.510 -0.092 0.000 1.068 157 N CA 0.565 53.577 53.050 -0.064 0.000 0.911 157 N CB 0.085 38.551 38.487 -0.035 0.000 0.961 157 N HN 0.445 nan 8.380 nan 0.000 0.446 158 E N 0.319 120.448 120.200 -0.118 0.000 2.452 158 E HA 0.111 4.481 4.350 0.033 0.000 0.197 158 E C 0.033 176.475 176.600 -0.262 0.000 1.022 158 E CA -0.051 56.277 56.400 -0.121 0.000 0.890 158 E CB 0.546 30.234 29.700 -0.020 0.000 0.918 158 E HN 0.378 nan 8.360 nan 0.000 0.496 159 I N 4.772 125.067 120.570 -0.459 0.000 2.598 159 I HA 0.037 4.227 4.170 0.033 0.000 0.284 159 I C -1.909 174.008 176.117 -0.334 0.000 1.140 159 I CA -1.612 59.289 61.300 -0.666 0.000 1.420 159 I CB 0.095 37.670 38.000 -0.708 0.000 1.387 159 I HN -0.177 nan 8.210 nan 0.000 0.553 160 P HA 0.161 nan 4.420 nan 0.000 0.276 160 P C -1.110 176.077 177.300 -0.188 0.000 1.230 160 P CA -0.384 62.618 63.100 -0.164 0.000 0.776 160 P CB 0.768 32.414 31.700 -0.088 0.000 0.888 161 K N 4.387 124.637 120.400 -0.250 0.000 2.183 161 K HA 0.282 4.622 4.320 0.033 0.000 0.274 161 K C -1.644 174.744 176.600 -0.353 0.000 1.009 161 K CA -1.702 54.358 56.287 -0.379 0.000 0.888 161 K CB 1.217 33.314 32.500 -0.672 0.000 1.078 161 K HN 0.354 nan 8.250 nan 0.000 0.459 162 P HA 0.003 nan 4.420 nan 0.000 0.249 162 P C -1.480 175.828 177.300 0.013 0.000 1.544 162 P CA 0.139 63.187 63.100 -0.087 0.000 0.932 162 P CB -0.193 31.491 31.700 -0.026 0.000 1.524 163 Y N -1.918 118.374 120.300 -0.013 0.000 2.670 163 Y HA 0.571 5.142 4.550 0.035 0.000 0.334 163 Y C 0.669 176.613 175.900 0.074 0.000 1.185 163 Y CA -1.220 56.928 58.100 0.081 0.000 1.053 163 Y CB 0.752 39.223 38.460 0.017 0.000 1.298 163 Y HN -0.215 nan 8.280 nan 0.000 0.459 164 K N -0.235 120.330 120.400 0.274 0.000 2.585 164 K HA 0.523 4.863 4.320 0.033 0.000 0.210 164 K C 0.180 176.884 176.600 0.174 0.000 1.504 164 K CA 0.253 56.612 56.287 0.120 0.000 1.029 164 K CB 1.060 33.587 32.500 0.044 0.000 1.332 164 K HN 0.970 nan 8.250 nan 0.000 0.569 165 G N 2.146 111.077 108.800 0.219 0.000 4.332 165 G HA2 0.400 4.380 3.960 0.033 0.000 0.321 165 G HA3 0.400 4.380 3.960 0.033 0.000 0.321 165 G C -0.848 174.116 174.900 0.107 0.000 1.439 165 G CA -0.419 44.754 45.100 0.121 0.000 0.900 165 G HN 0.023 nan 8.290 nan 0.000 0.515 166 V N 1.271 121.265 119.914 0.133 0.000 2.585 166 V HA 0.270 4.410 4.120 0.033 0.000 0.296 166 V C 0.319 176.370 176.094 -0.071 0.000 1.035 166 V CA 0.164 62.484 62.300 0.033 0.000 1.084 166 V CB 0.796 32.574 31.823 -0.076 0.000 0.953 166 V HN 0.454 nan 8.190 nan 0.000 0.483 167 K N 3.287 123.614 120.400 -0.121 0.000 2.375 167 K HA 0.803 5.143 4.320 0.033 0.000 0.249 167 K C -1.291 175.251 176.600 -0.097 0.000 0.942 167 K CA -0.748 55.412 56.287 -0.212 0.000 0.806 167 K CB 2.772 34.879 32.500 -0.655 0.000 1.227 167 K HN 0.434 nan 8.250 nan 0.000 0.430 168 V N 3.796 123.703 119.914 -0.011 0.000 2.876 168 V HA 0.754 4.894 4.120 0.033 0.000 0.312 168 V C -1.797 174.360 176.094 0.105 0.000 1.085 168 V CA -0.595 61.560 62.300 -0.240 0.000 0.945 168 V CB 1.354 32.867 31.823 -0.517 0.000 1.017 168 V HN 0.715 nan 8.190 nan 0.000 0.428 169 F N 5.514 125.387 119.950 -0.127 0.000 2.643 169 F HA 0.830 5.380 4.527 0.038 0.000 0.314 169 F C -1.850 173.813 175.800 -0.228 0.000 1.096 169 F CA -1.391 56.526 58.000 -0.139 0.000 0.953 169 F CB 1.795 40.669 39.000 -0.209 0.000 1.345 169 F HN 0.510 nan 8.300 nan 0.000 0.468 170 L N 3.229 124.517 121.223 0.109 0.000 2.404 170 L HA 0.637 4.997 4.340 0.033 0.000 0.272 170 L C -1.648 175.194 176.870 -0.048 0.000 0.980 170 L CA -0.181 54.625 54.840 -0.056 0.000 0.836 170 L CB 1.224 43.139 42.059 -0.240 0.000 1.238 170 L HN 1.023 nan 8.230 nan 0.000 0.408 171 Q N 2.540 122.357 119.800 0.027 0.000 2.462 171 Q HA 0.416 4.776 4.340 0.033 0.000 0.285 171 Q C -1.470 174.513 176.000 -0.029 0.000 1.035 171 Q CA -0.507 55.245 55.803 -0.085 0.000 0.799 171 Q CB 2.165 30.838 28.738 -0.108 0.000 1.452 171 Q HN 0.609 nan 8.270 nan 0.000 0.404 172 D N 1.998 122.336 120.400 -0.104 0.000 2.424 172 D HA 0.014 4.674 4.640 0.033 0.000 0.244 172 D C 0.457 176.714 176.300 -0.072 0.000 1.134 172 D CA 0.138 54.153 54.000 0.025 0.000 0.881 172 D CB 1.217 41.925 40.800 -0.153 0.000 1.191 172 D HN 0.571 nan 8.370 nan 0.000 0.445 173 K N 3.479 123.935 120.400 0.093 0.000 2.044 173 K HA -0.159 4.181 4.320 0.033 0.000 0.210 173 K C 2.182 178.596 176.600 -0.311 0.000 1.049 173 K CA 1.349 57.633 56.287 -0.005 0.000 0.927 173 K CB -0.116 32.461 32.500 0.128 0.000 0.713 173 K HN 0.700 nan 8.250 nan 0.000 0.443 174 W N 0.256 121.211 121.300 -0.575 0.000 2.374 174 W HA -0.119 4.560 4.660 0.032 0.000 0.288 174 W C 1.228 177.546 176.519 -0.335 0.000 1.218 174 W CA 0.475 57.236 57.345 -0.974 0.000 1.245 174 W CB -0.763 28.315 29.460 -0.637 0.000 1.126 174 W HN -0.116 nan 8.180 nan 0.000 0.545 175 V N 3.318 122.705 119.914 -0.879 0.000 2.358 175 V HA -0.289 3.851 4.120 0.033 0.000 0.246 175 V C 2.429 178.287 176.094 -0.394 0.000 1.047 175 V CA 2.409 64.157 62.300 -0.920 0.000 1.035 175 V CB -0.673 30.545 31.823 -1.009 0.000 0.658 175 V HN 0.352 nan 8.190 nan 0.000 0.452 176 I N -1.410 118.998 120.570 -0.271 0.000 3.883 176 I HA 0.480 4.670 4.170 0.033 0.000 0.326 176 I C 0.975 177.104 176.117 0.021 0.000 1.283 176 I CA -0.179 61.027 61.300 -0.156 0.000 1.161 176 I CB -0.282 37.711 38.000 -0.012 0.000 1.012 176 I HN 0.077 nan 8.210 nan 0.000 0.421 177 A N 1.594 124.465 122.820 0.086 0.000 2.425 177 A HA 0.648 4.988 4.320 0.033 0.000 0.249 177 A C 0.625 178.448 177.584 0.398 0.000 1.084 177 A CA 0.326 52.543 52.037 0.300 0.000 0.781 177 A CB 0.051 19.298 19.000 0.411 0.000 1.019 177 A HN 0.497 nan 8.150 nan 0.000 0.490 178 G N -0.270 108.755 108.800 0.375 0.000 2.795 178 G HA2 0.491 4.471 3.960 0.033 0.000 0.267 178 G HA3 0.491 4.471 3.960 0.033 0.000 0.267 178 G C -0.217 174.842 174.900 0.264 0.000 1.362 178 G CA 0.271 45.478 45.100 0.179 0.000 1.048 178 G HN 0.696 nan 8.290 nan 0.000 0.547 179 D N -1.457 118.948 120.400 0.008 0.000 2.469 179 D HA 0.169 4.829 4.640 0.033 0.000 0.215 179 D C 0.283 176.659 176.300 0.127 0.000 1.154 179 D CA -0.203 53.672 54.000 -0.208 0.000 0.832 179 D CB 0.561 41.075 40.800 -0.477 0.000 1.008 179 D HN 0.126 nan 8.370 nan 0.000 0.506 180 L N 1.294 122.693 121.223 0.293 0.000 2.362 180 L HA 0.695 5.055 4.340 0.033 0.000 0.275 180 L C -0.367 176.748 176.870 0.409 0.000 0.998 180 L CA -0.757 54.275 54.840 0.320 0.000 0.820 180 L CB 1.744 43.931 42.059 0.214 0.000 1.270 180 L HN 0.026 nan 8.230 nan 0.000 0.415 181 A N 2.953 126.035 122.820 0.437 0.000 2.555 181 A HA 0.326 4.666 4.320 0.033 0.000 0.233 181 A C 1.136 178.861 177.584 0.234 0.000 1.060 181 A CA 0.615 52.879 52.037 0.378 0.000 0.759 181 A CB 0.248 19.550 19.000 0.504 0.000 0.995 181 A HN 1.019 nan 8.150 nan 0.000 0.506 182 G N 0.104 108.997 108.800 0.155 0.000 2.838 182 G HA2 0.381 4.361 3.960 0.033 0.000 0.210 182 G HA3 0.381 4.361 3.960 0.033 0.000 0.210 182 G C 0.470 175.441 174.900 0.118 0.000 1.153 182 G CA 0.968 46.140 45.100 0.119 0.000 0.778 182 G HN 1.637 nan 8.290 nan 0.000 0.539 183 S N -2.535 113.254 115.700 0.148 0.000 2.588 183 S HA 0.658 5.148 4.470 0.033 0.000 0.269 183 S C 0.549 175.241 174.600 0.154 0.000 1.157 183 S CA 0.074 58.347 58.200 0.121 0.000 0.824 183 S CB 1.364 64.613 63.200 0.082 0.000 1.126 183 S HN 0.298 nan 8.310 nan 0.000 0.464 184 G N 1.645 110.514 108.800 0.115 0.000 2.695 184 G HA2 0.068 4.048 3.960 0.033 0.000 0.219 184 G HA3 0.068 4.048 3.960 0.033 0.000 0.219 184 G C 1.053 175.999 174.900 0.077 0.000 1.295 184 G CA 0.541 45.712 45.100 0.119 0.000 0.882 184 G HN 0.840 nan 8.290 nan 0.000 0.570 185 N N 1.257 119.985 118.700 0.045 0.000 2.443 185 N HA -0.086 4.673 4.740 0.033 0.000 0.184 185 N C 1.533 177.038 175.510 -0.008 0.000 1.037 185 N CA 1.994 55.055 53.050 0.018 0.000 0.896 185 N CB -0.852 37.645 38.487 0.017 0.000 0.959 185 N HN 0.387 nan 8.380 nan 0.000 0.442 186 T N -4.079 110.472 114.554 -0.006 0.000 3.134 186 T HA 0.094 4.464 4.350 0.033 0.000 0.260 186 T C 0.302 174.942 174.700 -0.100 0.000 1.027 186 T CA 0.106 62.182 62.100 -0.039 0.000 0.913 186 T CB -1.206 67.657 68.868 -0.008 0.000 1.046 186 T HN 0.357 nan 8.240 nan 0.000 0.553 187 T N 0.805 115.296 114.554 -0.105 0.000 3.290 187 T HA -0.249 4.121 4.350 0.033 0.000 0.422 187 T C -0.218 174.290 174.700 -0.319 0.000 0.771 187 T CA 0.380 62.309 62.100 -0.284 0.000 2.100 187 T CB -2.504 65.932 68.868 -0.720 0.000 1.676 187 T HN 0.692 nan 8.240 nan 0.000 0.613 188 N N 0.572 119.289 118.700 0.028 0.000 2.487 188 N HA 0.466 5.226 4.740 0.033 0.000 0.292 188 N C 0.588 176.123 175.510 0.041 0.000 1.108 188 N CA -0.877 52.185 53.050 0.021 0.000 0.956 188 N CB 0.925 39.426 38.487 0.024 0.000 1.176 188 N HN 0.474 nan 8.380 nan 0.000 0.484 189 I N 1.008 121.425 120.570 -0.254 0.000 2.648 189 I HA 0.055 4.245 4.170 0.033 0.000 0.284 189 I C 1.244 177.135 176.117 -0.377 0.000 1.153 189 I CA 0.062 60.813 61.300 -0.915 0.000 1.426 189 I CB 0.574 38.022 38.000 -0.920 0.000 1.381 189 I HN 0.439 nan 8.210 nan 0.000 0.571 190 G N 3.934 112.582 108.800 -0.252 0.000 2.389 190 G HA2 0.512 4.492 3.960 0.033 0.000 0.328 190 G HA3 0.512 4.492 3.960 0.033 0.000 0.328 190 G C -0.222 174.773 174.900 0.158 0.000 1.133 190 G CA -0.464 44.677 45.100 0.069 0.000 0.891 190 G HN 0.686 nan 8.290 nan 0.000 0.485 191 S N 0.839 116.693 115.700 0.258 0.000 2.671 191 S HA 0.573 5.063 4.470 0.033 0.000 0.272 191 S C 0.882 175.647 174.600 0.276 0.000 1.174 191 S CA -0.681 57.718 58.200 0.332 0.000 1.004 191 S CB 0.489 64.053 63.200 0.607 0.000 1.077 191 S HN 0.954 nan 8.310 nan 0.000 0.553 192 I N -1.101 119.572 120.570 0.172 0.000 3.060 192 I HA 0.326 4.516 4.170 0.033 0.000 0.285 192 I C 0.037 176.275 176.117 0.203 0.000 1.190 192 I CA -0.368 60.955 61.300 0.038 0.000 1.363 192 I CB 0.017 37.868 38.000 -0.247 0.000 1.396 192 I HN 0.772 nan 8.210 nan 0.000 0.607 193 H N 3.637 122.722 119.070 0.025 0.000 2.661 193 H HA 0.806 5.381 4.556 0.032 0.000 0.290 193 H C -0.823 174.485 175.328 -0.033 0.000 1.082 193 H CA -0.022 56.055 56.048 0.047 0.000 1.234 193 H CB 0.555 30.322 29.762 0.009 0.000 1.387 193 H HN 0.947 nan 8.280 nan 0.000 0.476 194 A N 4.136 126.845 122.820 -0.185 0.000 2.536 194 A HA 0.363 4.703 4.320 0.033 0.000 0.293 194 A C -1.221 176.290 177.584 -0.122 0.000 1.119 194 A CA -0.882 50.993 52.037 -0.270 0.000 0.654 194 A CB 0.936 19.751 19.000 -0.309 0.000 1.291 194 A HN 0.724 nan 8.150 nan 0.000 0.439 195 H N -0.258 118.834 119.070 0.037 0.000 2.607 195 H HA 0.180 4.757 4.556 0.034 0.000 0.367 195 H C 0.847 176.371 175.328 0.327 0.000 1.181 195 H CA 0.958 57.091 56.048 0.143 0.000 1.402 195 H CB 0.620 30.424 29.762 0.071 0.000 1.474 195 H HN 0.798 nan 8.280 nan 0.000 0.596 196 Y N 2.932 123.445 120.300 0.355 0.000 2.181 196 Y HA -0.349 4.220 4.550 0.031 0.000 0.284 196 Y C 2.385 178.438 175.900 0.255 0.000 1.179 196 Y CA 2.400 60.706 58.100 0.342 0.000 1.179 196 Y CB 0.030 38.622 38.460 0.220 0.000 0.973 196 Y HN 0.647 nan 8.280 nan 0.000 0.519 197 K N -0.713 119.792 120.400 0.175 0.000 2.152 197 K HA -0.191 4.148 4.320 0.033 0.000 0.206 197 K C 1.390 177.897 176.600 -0.155 0.000 1.048 197 K CA 1.896 58.161 56.287 -0.036 0.000 0.933 197 K CB -0.411 32.119 32.500 0.050 0.000 0.721 197 K HN 0.240 nan 8.250 nan 0.000 0.447 198 D N 0.405 120.734 120.400 -0.118 0.000 2.219 198 D HA -0.083 4.577 4.640 0.033 0.000 0.205 198 D C 1.587 177.595 176.300 -0.487 0.000 0.970 198 D CA 0.908 54.736 54.000 -0.286 0.000 0.851 198 D CB -0.189 40.411 40.800 -0.334 0.000 0.943 198 D HN 0.247 nan 8.370 nan 0.000 0.488 199 F N 0.415 120.061 119.950 -0.507 0.000 2.128 199 F HA -0.101 4.449 4.527 0.038 0.000 0.295 199 F C 2.521 177.811 175.800 -0.851 0.000 1.100 199 F CA 0.428 57.935 58.000 -0.821 0.000 1.260 199 F CB -0.706 37.453 39.000 -1.401 0.000 1.009 199 F HN -0.182 nan 8.300 nan 0.000 0.476 200 V N 0.042 119.586 119.914 -0.616 0.000 2.332 200 V HA -0.280 3.860 4.120 0.033 0.000 0.248 200 V C 1.959 177.851 176.094 -0.336 0.000 1.055 200 V CA 2.046 64.063 62.300 -0.472 0.000 1.038 200 V CB -0.595 30.970 31.823 -0.430 0.000 0.651 200 V HN 0.342 nan 8.190 nan 0.000 0.450 201 E N -0.332 119.685 120.200 -0.305 0.000 2.358 201 E HA 0.143 4.513 4.350 0.033 0.000 0.195 201 E C 1.556 178.000 176.600 -0.259 0.000 1.010 201 E CA 0.559 56.816 56.400 -0.239 0.000 0.856 201 E CB 0.050 29.636 29.700 -0.190 0.000 0.795 201 E HN 0.670 nan 8.360 nan 0.000 0.504 202 G N 0.856 109.455 108.800 -0.334 0.000 2.171 202 G HA2 -0.329 3.651 3.960 0.033 0.000 0.238 202 G HA3 -0.329 3.651 3.960 0.033 0.000 0.238 202 G C 0.373 175.082 174.900 -0.318 0.000 1.039 202 G CA 0.398 45.284 45.100 -0.357 0.000 0.759 202 G HN 0.351 nan 8.290 nan 0.000 0.501 203 K N 0.193 120.401 120.400 -0.319 0.000 2.278 203 K HA 0.711 5.051 4.320 0.033 0.000 0.237 203 K C 1.230 177.657 176.600 -0.288 0.000 1.229 203 K CA 0.950 57.081 56.287 -0.258 0.000 1.155 203 K CB 0.115 32.477 32.500 -0.229 0.000 1.590 203 K HN 1.518 nan 8.250 nan 0.000 0.290 204 G N -0.102 108.544 108.800 -0.257 0.000 2.606 204 G HA2 0.510 4.490 3.960 0.033 0.000 0.262 204 G HA3 0.510 4.490 3.960 0.033 0.000 0.262 204 G C 0.931 175.727 174.900 -0.173 0.000 1.394 204 G CA 0.069 45.032 45.100 -0.229 0.000 1.044 204 G HN 0.824 nan 8.290 nan 0.000 0.553 205 I N -3.783 116.664 120.570 -0.205 0.000 4.032 205 I HA 0.467 4.657 4.170 0.033 0.000 0.313 205 I C -0.102 175.845 176.117 -0.283 0.000 1.272 205 I CA -0.343 60.777 61.300 -0.300 0.000 1.307 205 I CB 0.215 37.928 38.000 -0.479 0.000 1.155 205 I HN 0.031 nan 8.210 nan 0.000 0.431 206 F N 2.758 122.778 119.950 0.117 0.000 2.418 206 F HA 0.242 4.788 4.527 0.031 0.000 0.341 206 F C 1.285 177.276 175.800 0.318 0.000 1.120 206 F CA -0.117 58.018 58.000 0.224 0.000 1.232 206 F CB 0.325 39.544 39.000 0.364 0.000 1.175 206 F HN -0.076 nan 8.300 nan 0.000 0.569 207 D N -0.137 120.530 120.400 0.446 0.000 2.305 207 D HA 0.014 4.674 4.640 0.033 0.000 0.206 207 D C 0.325 176.796 176.300 0.285 0.000 0.974 207 D CA 0.797 54.994 54.000 0.329 0.000 0.871 207 D CB 0.289 41.215 40.800 0.211 0.000 0.947 207 D HN 0.436 nan 8.370 nan 0.000 0.516 208 S N -1.654 114.112 115.700 0.110 0.000 2.596 208 S HA 0.259 4.749 4.470 0.033 0.000 0.270 208 S C 0.555 174.609 174.600 -0.910 0.000 1.155 208 S CA -0.844 57.063 58.200 -0.489 0.000 0.827 208 S CB 2.334 65.408 63.200 -0.210 0.000 1.130 208 S HN -0.104 nan 8.310 nan 0.000 0.467 209 E N 0.328 119.619 120.200 -1.514 0.000 2.150 209 E HA -0.161 4.209 4.350 0.033 0.000 0.193 209 E C 0.668 177.120 176.600 -0.246 0.000 0.985 209 E CA 1.478 57.234 56.400 -1.073 0.000 0.814 209 E CB -0.121 28.950 29.700 -1.048 0.000 0.752 209 E HN 0.655 nan 8.360 nan 0.000 0.466 210 D N 0.440 120.715 120.400 -0.208 0.000 2.144 210 D HA -0.174 4.486 4.640 0.033 0.000 0.200 210 D C 1.715 178.009 176.300 -0.010 0.000 0.978 210 D CA 0.856 54.827 54.000 -0.049 0.000 0.833 210 D CB -0.111 40.676 40.800 -0.021 0.000 0.961 210 D HN 0.360 nan 8.370 nan 0.000 0.470 211 E N -0.185 120.019 120.200 0.007 0.000 2.072 211 E HA -0.171 4.199 4.350 0.033 0.000 0.191 211 E C 2.058 178.558 176.600 -0.167 0.000 0.985 211 E CA 0.442 56.904 56.400 0.102 0.000 0.801 211 E CB -0.150 29.724 29.700 0.292 0.000 0.750 211 E HN 0.205 nan 8.360 nan 0.000 0.452 212 F N 1.449 121.060 119.950 -0.566 0.000 2.095 212 F HA -0.215 4.330 4.527 0.030 0.000 0.298 212 F C 1.839 177.381 175.800 -0.430 0.000 1.104 212 F CA 1.497 58.797 58.000 -1.168 0.000 1.232 212 F CB -0.461 38.177 39.000 -0.603 0.000 0.987 212 F HN -0.007 nan 8.300 nan 0.000 0.475 213 L N 0.173 121.100 121.223 -0.494 0.000 2.017 213 L HA -0.217 4.143 4.340 0.033 0.000 0.208 213 L C 2.287 178.993 176.870 -0.275 0.000 1.073 213 L CA 1.914 56.462 54.840 -0.486 0.000 0.745 213 L CB -0.862 41.138 42.059 -0.098 0.000 0.894 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 D N -1.040 119.282 120.400 -0.131 0.000 2.144 214 D HA -0.260 4.400 4.640 0.033 0.000 0.199 214 D C 2.031 178.283 176.300 -0.080 0.000 0.984 214 D CA 1.087 55.094 54.000 0.012 0.000 0.834 214 D CB -0.041 40.880 40.800 0.202 0.000 0.955 214 D HN 0.276 nan 8.370 nan 0.000 0.465 215 Y N -0.624 119.370 120.300 -0.509 0.000 2.114 215 Y HA -0.173 4.396 4.550 0.031 0.000 0.284 215 Y C 1.738 177.309 175.900 -0.548 0.000 1.143 215 Y CA 1.868 59.501 58.100 -0.780 0.000 1.135 215 Y CB -0.559 37.366 38.460 -0.892 0.000 0.980 215 Y HN 0.066 nan 8.280 nan 0.000 0.499 216 W N 0.188 121.348 121.300 -0.233 0.000 2.519 216 W HA 0.017 4.702 4.660 0.042 0.000 0.266 216 W C 2.381 178.761 176.519 -0.231 0.000 1.253 216 W CA 0.875 58.045 57.345 -0.291 0.000 1.274 216 W CB -0.166 29.027 29.460 -0.444 0.000 1.114 216 W HN -0.123 nan 8.180 nan 0.000 0.596 217 R N 0.070 120.533 120.500 -0.062 0.000 2.235 217 R HA -0.040 4.319 4.340 0.033 0.000 0.213 217 R C 0.941 177.235 176.300 -0.009 0.000 1.059 217 R CA 0.865 56.947 56.100 -0.030 0.000 0.997 217 R CB -0.193 30.087 30.300 -0.034 0.000 0.884 217 R HN 0.155 nan 8.270 nan 0.000 0.462 218 N N -0.859 117.807 118.700 -0.057 0.000 2.197 218 N HA -0.036 4.724 4.740 0.033 0.000 0.228 218 N C -1.097 174.181 175.510 -0.387 0.000 1.212 218 N CA -0.102 52.880 53.050 -0.113 0.000 0.883 218 N CB 0.741 39.239 38.487 0.018 0.000 1.107 218 N HN 0.093 nan 8.380 nan 0.000 0.519 219 Y N 2.824 122.782 120.300 -0.571 0.000 2.402 219 Y HA 0.058 4.628 4.550 0.033 0.000 0.333 219 Y C 0.560 176.142 175.900 -0.529 0.000 1.076 219 Y CA -0.114 57.481 58.100 -0.841 0.000 1.299 219 Y CB 0.456 38.327 38.460 -0.982 0.000 1.197 219 Y HN -0.082 nan 8.280 nan 0.000 0.517 220 E N 5.362 125.053 120.200 -0.848 0.000 2.392 220 E HA 0.082 4.452 4.350 0.033 0.000 0.259 220 E C 0.676 177.065 176.600 -0.351 0.000 1.108 220 E CA -0.137 55.971 56.400 -0.487 0.000 0.916 220 E CB 0.753 30.154 29.700 -0.497 0.000 0.989 220 E HN 0.807 nan 8.360 nan 0.000 0.432 221 R N 0.048 120.521 120.500 -0.044 0.000 2.235 221 R HA -0.014 4.346 4.340 0.033 0.000 0.213 221 R C 0.964 177.290 176.300 0.043 0.000 1.059 221 R CA 0.898 57.081 56.100 0.138 0.000 0.997 221 R CB 0.016 30.389 30.300 0.120 0.000 0.884 221 R HN 0.580 nan 8.270 nan 0.000 0.462 222 T N -5.356 109.148 114.554 -0.083 0.000 2.906 222 T HA 0.469 4.839 4.350 0.033 0.000 0.295 222 T C 1.101 175.720 174.700 -0.136 0.000 1.061 222 T CA -0.286 61.773 62.100 -0.069 0.000 1.000 222 T CB 1.873 70.713 68.868 -0.047 0.000 1.103 222 T HN 0.020 nan 8.240 nan 0.000 0.486 223 S N 0.471 116.120 115.700 -0.085 0.000 2.387 223 S HA -0.039 4.450 4.470 0.033 0.000 0.230 223 S C 2.375 176.911 174.600 -0.108 0.000 1.035 223 S CA 2.602 60.745 58.200 -0.094 0.000 1.014 223 S CB -1.460 61.716 63.200 -0.040 0.000 0.836 223 S HN 1.231 nan 8.310 nan 0.000 0.466 224 Q N 0.785 120.533 119.800 -0.086 0.000 2.030 224 Q HA -0.003 4.357 4.340 0.033 0.000 0.204 224 Q C 2.298 178.233 176.000 -0.108 0.000 0.986 224 Q CA 1.764 57.520 55.803 -0.078 0.000 0.843 224 Q CB -1.117 27.585 28.738 -0.059 0.000 0.904 224 Q HN 0.781 nan 8.270 nan 0.000 0.420 225 L N -0.498 120.641 121.223 -0.140 0.000 2.044 225 L HA -0.105 4.255 4.340 0.033 0.000 0.205 225 L C 2.909 179.626 176.870 -0.255 0.000 1.075 225 L CA 1.321 56.054 54.840 -0.178 0.000 0.747 225 L CB -0.398 41.548 42.059 -0.189 0.000 0.903 225 L HN 0.383 nan 8.230 nan 0.000 0.435 226 R N 0.388 120.690 120.500 -0.330 0.000 2.193 226 R HA -0.148 4.212 4.340 0.033 0.000 0.229 226 R C 2.294 178.438 176.300 -0.260 0.000 1.110 226 R CA 1.329 57.175 56.100 -0.423 0.000 0.988 226 R CB -0.981 29.007 30.300 -0.520 0.000 0.871 226 R HN 0.602 nan 8.270 nan 0.000 0.458 227 N N 1.190 119.788 118.700 -0.168 0.000 2.223 227 N HA -0.180 4.580 4.740 0.033 0.000 0.185 227 N C 1.598 177.059 175.510 -0.083 0.000 1.016 227 N CA 1.666 54.657 53.050 -0.098 0.000 0.863 227 N CB -0.901 37.545 38.487 -0.069 0.000 0.983 227 N HN 0.584 nan 8.380 nan 0.000 0.429 228 D N -0.998 119.338 120.400 -0.107 0.000 2.354 228 D HA 0.162 4.822 4.640 0.033 0.000 0.209 228 D C 1.689 177.944 176.300 -0.075 0.000 1.015 228 D CA 1.095 55.052 54.000 -0.071 0.000 0.867 228 D CB -0.009 40.753 40.800 -0.063 0.000 0.933 228 D HN 0.661 nan 8.370 nan 0.000 0.520 229 K N -1.720 118.570 120.400 -0.182 0.000 2.831 229 K HA 0.381 4.721 4.320 0.033 0.000 0.251 229 K C -0.856 175.619 176.600 -0.207 0.000 1.221 229 K CA 0.000 56.127 56.287 -0.266 0.000 0.976 229 K CB 0.980 33.147 32.500 -0.555 0.000 1.745 229 K HN 0.443 nan 8.250 nan 0.000 0.414 230 Y N -3.410 116.662 120.300 -0.381 0.000 2.552 230 Y HA 0.471 5.040 4.550 0.032 0.000 0.337 230 Y C -0.458 175.288 175.900 -0.257 0.000 1.094 230 Y CA -0.414 57.533 58.100 -0.255 0.000 1.028 230 Y CB 0.781 39.111 38.460 -0.217 0.000 1.321 230 Y HN 0.231 nan 8.280 nan 0.000 0.456 231 N N 0.855 119.616 118.700 0.102 0.000 2.166 231 N HA 0.344 5.104 4.740 0.033 0.000 0.213 231 N C -0.485 175.188 175.510 0.270 0.000 1.222 231 N CA 0.561 53.651 53.050 0.067 0.000 0.900 231 N CB 0.089 38.578 38.487 0.003 0.000 1.055 231 N HN 0.872 nan 8.380 nan 0.000 0.515 232 N N -2.021 116.891 118.700 0.354 0.000 3.106 232 N HA 0.357 5.117 4.740 0.033 0.000 0.253 232 N C 0.047 175.757 175.510 0.334 0.000 1.506 232 N CA -0.629 52.600 53.050 0.298 0.000 0.876 232 N CB 0.312 38.883 38.487 0.139 0.000 1.452 232 N HN -0.113 nan 8.380 nan 0.000 0.542 233 I N 0.124 120.744 120.570 0.085 0.000 2.286 233 I HA -0.080 4.110 4.170 0.033 0.000 0.248 233 I C 1.567 177.777 176.117 0.156 0.000 1.115 233 I CA 1.638 62.961 61.300 0.039 0.000 1.392 233 I CB -0.559 37.277 38.000 -0.273 0.000 1.065 233 I HN 0.632 nan 8.210 nan 0.000 0.418 234 S N 0.252 116.008 115.700 0.093 0.000 2.368 234 S HA -0.187 4.302 4.470 0.033 0.000 0.225 234 S C 1.850 176.518 174.600 0.114 0.000 1.030 234 S CA 1.537 59.788 58.200 0.084 0.000 0.999 234 S CB -0.349 62.879 63.200 0.047 0.000 0.844 234 S HN 0.562 nan 8.310 nan 0.000 0.459 235 E N -0.307 119.982 120.200 0.149 0.000 2.150 235 E HA -0.162 4.207 4.350 0.033 0.000 0.193 235 E C 1.818 178.520 176.600 0.170 0.000 0.985 235 E CA 1.050 57.549 56.400 0.166 0.000 0.814 235 E CB -0.222 29.593 29.700 0.192 0.000 0.752 235 E HN 0.679 nan 8.360 nan 0.000 0.466 236 Y N 1.901 122.171 120.300 -0.051 0.000 2.145 236 Y HA -0.194 4.377 4.550 0.035 0.000 0.286 236 Y C 2.127 178.043 175.900 0.026 0.000 1.145 236 Y CA 1.615 59.490 58.100 -0.375 0.000 1.148 236 Y CB -0.045 38.100 38.460 -0.524 0.000 0.981 236 Y HN -0.197 nan 8.280 nan 0.000 0.507 237 R N 0.046 120.534 120.500 -0.021 0.000 2.120 237 R HA -0.194 4.166 4.340 0.033 0.000 0.234 237 R C 2.077 178.371 176.300 -0.009 0.000 1.123 237 R CA 1.397 57.459 56.100 -0.065 0.000 0.975 237 R CB -0.500 29.854 30.300 0.090 0.000 0.866 237 R HN 0.380 nan 8.270 nan 0.000 0.446 238 N N 0.267 118.997 118.700 0.051 0.000 2.142 238 N HA -0.204 4.556 4.740 0.033 0.000 0.186 238 N C 1.363 176.960 175.510 0.145 0.000 1.023 238 N CA 1.142 54.247 53.050 0.091 0.000 0.852 238 N CB -0.268 38.270 38.487 0.084 0.000 0.998 238 N HN 0.282 nan 8.380 nan 0.000 0.424 239 W N 0.831 122.080 121.300 -0.085 0.000 2.363 239 W HA -0.021 4.660 4.660 0.035 0.000 0.296 239 W C 1.729 178.161 176.519 -0.145 0.000 1.212 239 W CA 0.894 58.193 57.345 -0.075 0.000 1.260 239 W CB -0.158 29.287 29.460 -0.025 0.000 1.131 239 W HN 0.008 nan 8.180 nan 0.000 0.530 240 I N -0.169 120.289 120.570 -0.186 0.000 2.202 240 I HA -0.296 3.894 4.170 0.033 0.000 0.242 240 I C 2.197 178.173 176.117 -0.235 0.000 1.091 240 I CA 1.546 62.633 61.300 -0.354 0.000 1.368 240 I CB -1.797 35.980 38.000 -0.370 0.000 1.058 240 I HN 0.072 nan 8.210 nan 0.000 0.410 241 Y N 2.178 122.365 120.300 -0.189 0.000 2.165 241 Y HA -0.226 4.343 4.550 0.033 0.000 0.286 241 Y C 2.749 178.567 175.900 -0.138 0.000 1.155 241 Y CA 1.776 59.799 58.100 -0.129 0.000 1.164 241 Y CB -0.167 38.246 38.460 -0.078 0.000 0.978 241 Y HN 0.057 nan 8.280 nan 0.000 0.513 242 R N -0.664 119.824 120.500 -0.021 0.000 2.235 242 R HA 0.049 4.408 4.340 0.033 0.000 0.213 242 R C 1.058 177.228 176.300 -0.217 0.000 1.059 242 R CA 0.929 56.983 56.100 -0.076 0.000 0.997 242 R CB -0.255 30.028 30.300 -0.029 0.000 0.884 242 R HN 0.530 nan 8.270 nan 0.000 0.462 243 G N 1.148 109.749 108.800 -0.333 0.000 2.181 243 G HA2 -0.235 3.745 3.960 0.033 0.000 0.152 243 G HA3 -0.235 3.745 3.960 0.033 0.000 0.152 243 G C -0.252 174.335 174.900 -0.523 0.000 1.026 243 G CA -0.264 44.622 45.100 -0.357 0.000 0.699 243 G HN 0.294 nan 8.290 nan 0.000 0.497 244 R N -1.277 118.676 120.500 -0.911 0.000 3.267 244 R HA -0.215 4.145 4.340 0.033 0.000 0.254 244 R C 0.611 176.244 176.300 -1.112 0.000 0.993 244 R CA 1.824 56.878 56.100 -1.743 0.000 0.670 244 R CB -1.864 27.715 30.300 -1.202 0.000 1.125 244 R HN 1.107 nan 8.270 nan 0.000 0.434 245 K N 0.000 119.924 120.400 -0.793 0.000 2.780 245 K HA 0.000 4.340 4.320 0.033 0.000 0.191 245 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 245 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543