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 1sx5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTAVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXKSSLKTY 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 0.000 174.468 174.600 -0.220 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 L N 1.616 122.533 121.223 -0.509 0.000 1.989 3 L HA 0.106 4.462 4.340 0.028 0.000 0.211 3 L C 2.682 179.352 176.870 -0.334 0.000 1.071 3 L CA 2.488 56.861 54.840 -0.778 0.000 0.749 3 L CB -0.817 40.895 42.059 -0.579 0.000 0.890 3 L HN 0.894 nan 8.230 nan 0.000 0.431 4 R N -0.466 119.903 120.500 -0.219 0.000 2.083 4 R HA -0.189 4.168 4.340 0.028 0.000 0.237 4 R C 2.412 178.479 176.300 -0.388 0.000 1.137 4 R CA 2.056 57.867 56.100 -0.482 0.000 0.951 4 R CB -0.476 29.460 30.300 -0.607 0.000 0.851 4 R HN 0.722 nan 8.270 nan 0.000 0.434 5 S N -0.006 115.542 115.700 -0.254 0.000 2.383 5 S HA -0.102 4.384 4.470 0.028 0.000 0.227 5 S C 1.430 175.924 174.600 -0.176 0.000 1.026 5 S CA 1.282 59.361 58.200 -0.203 0.000 0.981 5 S CB -0.132 62.998 63.200 -0.117 0.000 0.818 5 S HN 0.324 nan 8.310 nan 0.000 0.472 6 D N 1.112 121.434 120.400 -0.131 0.000 2.183 6 D HA 0.058 4.714 4.640 0.028 0.000 0.203 6 D C 1.791 178.017 176.300 -0.123 0.000 0.969 6 D CA 0.483 54.445 54.000 -0.064 0.000 0.842 6 D CB -0.331 40.512 40.800 0.072 0.000 0.957 6 D HN 0.344 nan 8.370 nan 0.000 0.484 7 L N 0.673 121.780 121.223 -0.192 0.000 2.044 7 L HA 0.012 4.369 4.340 0.028 0.000 0.205 7 L C 2.077 178.777 176.870 -0.283 0.000 1.075 7 L CA 1.184 55.899 54.840 -0.208 0.000 0.747 7 L CB -0.563 41.371 42.059 -0.209 0.000 0.903 7 L HN -0.049 nan 8.230 nan 0.000 0.435 8 I N 0.077 120.415 120.570 -0.386 0.000 2.163 8 I HA -0.355 3.832 4.170 0.028 0.000 0.243 8 I C 2.068 177.788 176.117 -0.661 0.000 1.085 8 I CA 1.374 62.319 61.300 -0.592 0.000 1.347 8 I CB -0.490 37.156 38.000 -0.592 0.000 1.044 8 I HN 0.389 nan 8.210 nan 0.000 0.408 9 N N 1.028 119.504 118.700 -0.374 0.000 2.120 9 N HA -0.126 4.631 4.740 0.028 0.000 0.188 9 N C 1.869 177.320 175.510 -0.099 0.000 1.024 9 N CA 1.651 54.582 53.050 -0.198 0.000 0.852 9 N CB -0.474 37.962 38.487 -0.084 0.000 1.003 9 N HN 0.367 nan 8.380 nan 0.000 0.424 10 A N 1.059 123.818 122.820 -0.102 0.000 1.898 10 A HA -0.021 4.316 4.320 0.028 0.000 0.216 10 A C 2.393 179.965 177.584 -0.021 0.000 1.181 10 A CA 0.831 52.842 52.037 -0.043 0.000 0.620 10 A CB -0.738 18.229 19.000 -0.056 0.000 0.819 10 A HN 0.198 nan 8.150 nan 0.000 0.442 11 L N -1.653 119.521 121.223 -0.082 0.000 2.012 11 L HA -0.223 4.133 4.340 0.028 0.000 0.210 11 L C 2.636 179.585 176.870 0.131 0.000 1.073 11 L CA 1.390 56.222 54.840 -0.014 0.000 0.748 11 L CB -0.640 41.337 42.059 -0.136 0.000 0.891 11 L HN 0.421 nan 8.230 nan 0.000 0.431 12 Y N -0.032 120.273 120.300 0.008 0.000 2.145 12 Y HA -0.301 4.265 4.550 0.026 0.000 0.286 12 Y C 2.478 178.410 175.900 0.053 0.000 1.145 12 Y CA 1.318 59.434 58.100 0.027 0.000 1.148 12 Y CB -0.978 37.492 38.460 0.015 0.000 0.981 12 Y HN 0.283 nan 8.280 nan 0.000 0.507 13 D N -0.309 120.219 120.400 0.213 0.000 2.104 13 D HA -0.202 4.455 4.640 0.028 0.000 0.194 13 D C 2.138 178.523 176.300 0.142 0.000 0.994 13 D CA 1.597 55.678 54.000 0.136 0.000 0.830 13 D CB -0.007 40.848 40.800 0.092 0.000 0.959 13 D HN 0.260 nan 8.370 nan 0.000 0.452 14 E N -0.016 120.296 120.200 0.188 0.000 2.051 14 E HA -0.197 4.170 4.350 0.028 0.000 0.192 14 E C 1.768 178.664 176.600 0.494 0.000 0.991 14 E CA 1.327 57.904 56.400 0.296 0.000 0.799 14 E CB -0.419 29.358 29.700 0.128 0.000 0.748 14 E HN 0.257 nan 8.360 nan 0.000 0.449 15 N N -0.409 118.586 118.700 0.491 0.000 2.104 15 N HA -0.201 4.555 4.740 0.028 0.000 0.190 15 N C 1.709 177.350 175.510 0.218 0.000 1.024 15 N CA 1.549 54.859 53.050 0.433 0.000 0.853 15 N CB -0.053 38.625 38.487 0.317 0.000 1.008 15 N HN 0.129 nan 8.380 nan 0.000 0.424 16 Q N -0.116 119.771 119.800 0.145 0.000 2.124 16 Q HA -0.071 4.286 4.340 0.028 0.000 0.202 16 Q C 2.011 177.994 176.000 -0.029 0.000 0.977 16 Q CA 1.124 56.955 55.803 0.047 0.000 0.850 16 Q CB -0.118 28.638 28.738 0.030 0.000 0.901 16 Q HN 0.337 nan 8.270 nan 0.000 0.429 17 K N -0.727 119.603 120.400 -0.117 0.000 2.186 17 K HA 0.027 4.363 4.320 0.028 0.000 0.202 17 K C 0.223 176.437 176.600 -0.643 0.000 1.052 17 K CA 0.566 56.571 56.287 -0.470 0.000 0.965 17 K CB 0.053 32.062 32.500 -0.818 0.000 0.746 17 K HN 0.244 nan 8.250 nan 0.000 0.457 18 Y N 0.435 120.873 120.300 0.230 0.000 2.446 18 Y HA 0.504 5.070 4.550 0.027 0.000 0.345 18 Y C -0.527 175.465 175.900 0.153 0.000 0.984 18 Y CA -2.097 56.144 58.100 0.236 0.000 1.058 18 Y CB 1.474 40.164 38.460 0.383 0.000 1.220 18 Y HN -0.058 nan 8.280 nan 0.000 0.455 19 D N 2.173 122.731 120.400 0.262 0.000 2.481 19 D HA 0.334 4.990 4.640 0.028 0.000 0.246 19 D C -0.693 175.704 176.300 0.160 0.000 1.109 19 D CA -0.414 53.692 54.000 0.176 0.000 0.845 19 D CB 2.115 43.003 40.800 0.146 0.000 1.160 19 D HN 0.388 nan 8.370 nan 0.000 0.534 20 V N 0.180 120.151 119.914 0.094 0.000 2.637 20 V HA 0.213 4.349 4.120 0.028 0.000 0.296 20 V C 1.232 177.383 176.094 0.094 0.000 1.046 20 V CA -0.501 61.835 62.300 0.059 0.000 1.066 20 V CB 0.603 32.374 31.823 -0.085 0.000 0.968 20 V HN 0.824 nan 8.190 nan 0.000 0.483 21 C N 1.440 120.759 119.300 0.031 0.000 3.785 21 C HA 0.845 5.321 4.460 0.028 0.000 0.312 21 C C 0.772 175.734 174.990 -0.046 0.000 1.566 21 C CA 0.078 59.081 59.018 -0.025 0.000 1.837 21 C CB -0.855 26.841 27.740 -0.073 0.000 2.826 21 C HN 1.700 nan 8.230 nan 0.000 0.667 22 G N 1.156 109.948 108.800 -0.014 0.000 2.322 22 G HA2 0.497 4.473 3.960 0.028 0.000 0.295 22 G HA3 0.497 4.473 3.960 0.028 0.000 0.295 22 G C -1.547 173.374 174.900 0.035 0.000 1.369 22 G CA -0.217 44.888 45.100 0.009 0.000 0.821 22 G HN 0.925 nan 8.290 nan 0.000 0.536 23 I N -1.553 119.065 120.570 0.080 0.000 2.607 23 I HA 0.884 5.070 4.170 0.028 0.000 0.305 23 I C -0.532 175.673 176.117 0.147 0.000 0.995 23 I CA -1.247 60.096 61.300 0.072 0.000 1.148 23 I CB 2.168 40.183 38.000 0.025 0.000 1.323 23 I HN 0.600 nan 8.210 nan 0.000 0.461 24 I N 3.841 124.475 120.570 0.107 0.000 2.569 24 I HA 0.474 4.660 4.170 0.028 0.000 0.296 24 I C 0.017 176.204 176.117 0.117 0.000 1.028 24 I CA -0.347 61.035 61.300 0.138 0.000 1.082 24 I CB 2.088 40.138 38.000 0.084 0.000 1.264 24 I HN 0.958 nan 8.210 nan 0.000 0.429 25 S N 5.242 121.042 115.700 0.167 0.000 2.646 25 S HA 0.501 4.988 4.470 0.028 0.000 0.276 25 S C 1.076 175.722 174.600 0.077 0.000 1.222 25 S CA -0.125 58.144 58.200 0.115 0.000 1.014 25 S CB 1.776 65.084 63.200 0.181 0.000 0.991 25 S HN 0.819 nan 8.310 nan 0.000 0.533 26 A N 0.981 123.830 122.820 0.048 0.000 2.084 26 A HA 0.029 4.366 4.320 0.028 0.000 0.221 26 A C 2.103 179.710 177.584 0.038 0.000 1.161 26 A CA 1.948 54.006 52.037 0.035 0.000 0.653 26 A CB -1.689 17.325 19.000 0.023 0.000 0.802 26 A HN 1.220 nan 8.150 nan 0.000 0.457 27 E N -1.499 118.731 120.200 0.051 0.000 2.502 27 E HA 0.337 4.704 4.350 0.028 0.000 0.194 27 E C 1.621 178.248 176.600 0.045 0.000 1.062 27 E CA 1.048 57.475 56.400 0.045 0.000 0.867 27 E CB -1.307 28.423 29.700 0.051 0.000 0.888 27 E HN 1.958 nan 8.360 nan 0.000 0.510 28 G N -0.365 108.468 108.800 0.054 0.000 2.159 28 G HA2 -0.252 3.725 3.960 0.028 0.000 0.256 28 G HA3 -0.252 3.725 3.960 0.028 0.000 0.256 28 G C 0.608 175.537 174.900 0.047 0.000 0.977 28 G CA 0.752 45.880 45.100 0.047 0.000 0.652 28 G HN 0.904 nan 8.290 nan 0.000 0.531 29 K N 0.146 120.585 120.400 0.065 0.000 2.205 29 K HA 0.761 5.098 4.320 0.028 0.000 0.279 29 K C 0.283 176.909 176.600 0.043 0.000 1.027 29 K CA -0.532 55.755 56.287 -0.000 0.000 0.932 29 K CB 0.639 33.105 32.500 -0.058 0.000 1.032 29 K HN 0.494 nan 8.250 nan 0.000 0.466 30 I N 4.098 124.650 120.570 -0.031 0.000 2.404 30 I HA 0.396 4.582 4.170 0.028 0.000 0.293 30 I C -0.860 175.237 176.117 -0.034 0.000 0.992 30 I CA -1.053 60.288 61.300 0.068 0.000 1.149 30 I CB 1.409 39.455 38.000 0.076 0.000 1.315 30 I HN 0.649 nan 8.210 nan 0.000 0.446 31 Y N 6.248 126.590 120.300 0.069 0.000 2.328 31 Y HA 0.433 5.001 4.550 0.031 0.000 0.337 31 Y C -2.277 173.647 175.900 0.040 0.000 0.966 31 Y CA -2.692 55.450 58.100 0.070 0.000 1.136 31 Y CB 0.972 39.453 38.460 0.034 0.000 1.170 31 Y HN 0.363 nan 8.280 nan 0.000 0.470 32 P HA 0.117 nan 4.420 nan 0.000 0.273 32 P C -0.657 176.670 177.300 0.044 0.000 1.250 32 P CA -0.357 62.772 63.100 0.048 0.000 0.793 32 P CB 0.795 32.516 31.700 0.034 0.000 1.011 33 L N 0.360 121.578 121.223 -0.008 0.000 2.350 33 L HA 0.511 4.867 4.340 0.028 0.000 0.275 33 L C 1.320 178.180 176.870 -0.017 0.000 1.099 33 L CA -0.287 54.541 54.840 -0.021 0.000 0.808 33 L CB 0.383 42.416 42.059 -0.043 0.000 1.149 33 L HN 0.444 nan 8.230 nan 0.000 0.442 34 G N 0.052 108.841 108.800 -0.019 0.000 2.537 34 G HA2 0.325 4.302 3.960 0.028 0.000 0.297 34 G HA3 0.325 4.302 3.960 0.028 0.000 0.297 34 G C 0.616 175.503 174.900 -0.023 0.000 1.310 34 G CA 0.068 45.160 45.100 -0.012 0.000 1.027 34 G HN 0.675 nan 8.290 nan 0.000 0.505 35 S N -1.502 114.191 115.700 -0.012 0.000 2.556 35 S HA 0.089 4.575 4.470 0.028 0.000 0.216 35 S C 0.398 174.994 174.600 -0.007 0.000 0.970 35 S CA 0.130 58.327 58.200 -0.005 0.000 0.912 35 S CB -0.080 63.122 63.200 0.004 0.000 0.790 35 S HN 0.531 nan 8.310 nan 0.000 0.504 36 D N 1.961 122.353 120.400 -0.013 0.000 2.472 36 D HA 0.155 4.811 4.640 0.028 0.000 0.237 36 D C 1.103 177.404 176.300 0.001 0.000 1.141 36 D CA 0.660 54.656 54.000 -0.007 0.000 0.875 36 D CB 0.891 41.685 40.800 -0.009 0.000 1.192 36 D HN 0.065 nan 8.370 nan 0.000 0.450 37 T N 2.671 117.242 114.554 0.028 0.000 2.685 37 T HA -0.263 4.104 4.350 0.028 0.000 0.268 37 T C 1.842 176.572 174.700 0.050 0.000 1.034 37 T CA 1.524 63.668 62.100 0.074 0.000 1.149 37 T CB -0.338 68.584 68.868 0.089 0.000 0.860 37 T HN 0.578 nan 8.240 nan 0.000 0.449 38 A N 0.836 123.670 122.820 0.023 0.000 1.940 38 A HA -0.088 4.249 4.320 0.028 0.000 0.219 38 A C 2.588 180.147 177.584 -0.041 0.000 1.176 38 A CA 1.539 53.579 52.037 0.005 0.000 0.631 38 A CB -0.990 18.011 19.000 0.001 0.000 0.814 38 A HN 0.395 nan 8.150 nan 0.000 0.446 39 V N 0.117 119.990 119.914 -0.069 0.000 2.295 39 V HA -0.217 3.920 4.120 0.028 0.000 0.246 39 V C 2.518 178.462 176.094 -0.249 0.000 1.049 39 V CA 1.663 63.884 62.300 -0.131 0.000 1.024 39 V CB -0.641 31.111 31.823 -0.118 0.000 0.648 39 V HN 0.509 nan 8.190 nan 0.000 0.447 40 L N -0.118 120.933 121.223 -0.287 0.000 2.072 40 L HA -0.095 4.262 4.340 0.028 0.000 0.205 40 L C 2.708 179.331 176.870 -0.411 0.000 1.079 40 L CA 2.172 56.675 54.840 -0.562 0.000 0.752 40 L CB -1.495 40.225 42.059 -0.564 0.000 0.906 40 L HN 0.478 nan 8.230 nan 0.000 0.436 41 S N 0.033 115.682 115.700 -0.086 0.000 2.353 41 S HA -0.211 4.275 4.470 0.028 0.000 0.222 41 S C 2.107 176.685 174.600 -0.036 0.000 1.035 41 S CA 2.451 60.676 58.200 0.043 0.000 1.025 41 S CB -0.220 63.035 63.200 0.090 0.000 0.902 41 S HN 0.647 nan 8.310 nan 0.000 0.440 42 T N 0.251 114.751 114.554 -0.089 0.000 2.746 42 T HA -0.049 4.318 4.350 0.028 0.000 0.267 42 T C 1.740 176.355 174.700 -0.141 0.000 1.039 42 T CA 1.287 63.338 62.100 -0.082 0.000 1.142 42 T CB -0.622 68.197 68.868 -0.082 0.000 0.866 42 T HN 0.293 nan 8.240 nan 0.000 0.444 43 I N 1.114 121.500 120.570 -0.308 0.000 2.179 43 I HA 0.022 4.208 4.170 0.028 0.000 0.242 43 I C 2.098 178.008 176.117 -0.345 0.000 1.088 43 I CA 0.237 61.304 61.300 -0.388 0.000 1.357 43 I CB -1.103 36.499 38.000 -0.663 0.000 1.051 43 I HN 0.133 nan 8.210 nan 0.000 0.409 44 F N 0.554 120.322 119.950 -0.303 0.000 2.234 44 F HA -0.139 4.406 4.527 0.029 0.000 0.299 44 F C 2.547 178.230 175.800 -0.196 0.000 1.087 44 F CA 1.165 58.858 58.000 -0.512 0.000 1.340 44 F CB -1.012 37.410 39.000 -0.963 0.000 1.031 44 F HN 0.226 nan 8.300 nan 0.000 0.500 45 E N 0.623 120.889 120.200 0.112 0.000 2.047 45 E HA -0.171 4.196 4.350 0.028 0.000 0.191 45 E C 2.261 178.999 176.600 0.230 0.000 0.987 45 E CA 1.031 57.559 56.400 0.213 0.000 0.799 45 E CB -0.183 29.611 29.700 0.156 0.000 0.752 45 E HN 0.350 nan 8.360 nan 0.000 0.449 46 L N 0.121 121.427 121.223 0.139 0.000 2.083 46 L HA -0.164 4.193 4.340 0.028 0.000 0.209 46 L C 2.503 179.476 176.870 0.171 0.000 1.083 46 L CA 0.938 55.859 54.840 0.136 0.000 0.752 46 L CB -0.551 41.550 42.059 0.069 0.000 0.899 46 L HN 0.225 nan 8.230 nan 0.000 0.433 47 F N 1.006 120.972 119.950 0.026 0.000 2.161 47 F HA -0.229 4.313 4.527 0.024 0.000 0.300 47 F C 2.543 178.391 175.800 0.080 0.000 1.089 47 F CA 1.720 59.747 58.000 0.044 0.000 1.282 47 F CB -0.170 38.863 39.000 0.055 0.000 1.010 47 F HN -0.043 nan 8.300 nan 0.000 0.485 48 S N 0.119 115.928 115.700 0.181 0.000 2.461 48 S HA -0.047 4.439 4.470 0.028 0.000 0.228 48 S C 1.933 176.466 174.600 -0.110 0.000 1.005 48 S CA 0.303 58.533 58.200 0.051 0.000 0.942 48 S CB -0.249 63.063 63.200 0.187 0.000 0.776 48 S HN 0.370 nan 8.310 nan 0.000 0.514 49 R N 1.376 121.895 120.500 0.032 0.000 2.094 49 R HA -0.105 4.251 4.340 0.028 0.000 0.239 49 R C -0.731 175.530 176.300 -0.066 0.000 1.137 49 R CA 1.685 57.818 56.100 0.055 0.000 0.943 49 R CB -1.833 28.613 30.300 0.244 0.000 0.850 49 R HN 0.350 nan 8.270 nan 0.000 0.433 50 P HA -0.084 nan 4.420 nan 0.000 0.219 50 P C 1.252 178.475 177.300 -0.129 0.000 1.150 50 P CA 1.151 64.192 63.100 -0.099 0.000 0.814 50 P CB -0.073 31.555 31.700 -0.119 0.000 0.787 51 I N -1.099 119.364 120.570 -0.178 0.000 2.179 51 I HA -0.228 3.959 4.170 0.028 0.000 0.242 51 I C 2.282 178.303 176.117 -0.160 0.000 1.088 51 I CA 1.534 62.737 61.300 -0.162 0.000 1.357 51 I CB -0.682 37.214 38.000 -0.175 0.000 1.051 51 I HN -0.131 nan 8.210 nan 0.000 0.409 52 I N 0.568 120.992 120.570 -0.243 0.000 2.315 52 I HA -0.286 3.901 4.170 0.028 0.000 0.248 52 I C 2.442 178.454 176.117 -0.175 0.000 1.117 52 I CA 1.303 62.430 61.300 -0.288 0.000 1.404 52 I CB -0.554 37.066 38.000 -0.633 0.000 1.071 52 I HN 0.364 nan 8.210 nan 0.000 0.419 53 N N 1.229 119.852 118.700 -0.128 0.000 2.216 53 N HA -0.203 4.553 4.740 0.028 0.000 0.183 53 N C 1.900 177.392 175.510 -0.029 0.000 1.017 53 N CA 1.086 54.108 53.050 -0.047 0.000 0.861 53 N CB 0.108 38.589 38.487 -0.010 0.000 0.986 53 N HN 0.337 nan 8.380 nan 0.000 0.428 54 K N 0.728 121.103 120.400 -0.042 0.000 2.026 54 K HA -0.075 4.261 4.320 0.028 0.000 0.208 54 K C 1.951 178.555 176.600 0.007 0.000 1.048 54 K CA 0.912 57.186 56.287 -0.021 0.000 0.929 54 K CB 0.035 32.515 32.500 -0.033 0.000 0.713 54 K HN 0.046 nan 8.250 nan 0.000 0.439 55 I N 1.456 122.026 120.570 -0.000 0.000 2.315 55 I HA -0.151 4.036 4.170 0.028 0.000 0.248 55 I C 2.559 178.752 176.117 0.126 0.000 1.117 55 I CA 1.245 62.583 61.300 0.063 0.000 1.404 55 I CB -1.539 36.463 38.000 0.002 0.000 1.071 55 I HN 0.241 nan 8.210 nan 0.000 0.419 56 A N 0.721 123.569 122.820 0.047 0.000 1.877 56 A HA -0.180 4.157 4.320 0.028 0.000 0.216 56 A C 2.187 179.870 177.584 0.165 0.000 1.186 56 A CA 1.426 53.513 52.037 0.084 0.000 0.620 56 A CB -0.428 18.587 19.000 0.026 0.000 0.822 56 A HN 0.340 nan 8.150 nan 0.000 0.443 57 E N -0.105 120.146 120.200 0.085 0.000 2.106 57 E HA -0.191 4.176 4.350 0.028 0.000 0.192 57 E C 1.961 178.595 176.600 0.056 0.000 0.984 57 E CA 1.347 57.781 56.400 0.057 0.000 0.806 57 E CB -0.374 29.337 29.700 0.018 0.000 0.750 57 E HN 0.782 nan 8.360 nan 0.000 0.458 58 K N 0.545 120.980 120.400 0.058 0.000 2.103 58 K HA -0.172 4.164 4.320 0.028 0.000 0.207 58 K C 1.414 177.958 176.600 -0.094 0.000 1.048 58 K CA 1.257 57.531 56.287 -0.022 0.000 0.930 58 K CB -0.075 32.407 32.500 -0.030 0.000 0.716 58 K HN 0.240 nan 8.250 nan 0.000 0.444 59 H N -1.157 117.971 119.070 0.097 0.000 2.526 59 H HA 0.099 4.672 4.556 0.028 0.000 0.274 59 H C 0.807 176.233 175.328 0.163 0.000 0.999 59 H CA 0.685 56.837 56.048 0.174 0.000 1.157 59 H CB 0.820 30.745 29.762 0.271 0.000 1.407 59 H HN 0.599 nan 8.280 nan 0.000 0.568 60 G N 0.773 109.651 108.800 0.130 0.000 2.143 60 G HA2 -0.293 3.684 3.960 0.028 0.000 0.249 60 G HA3 -0.293 3.684 3.960 0.028 0.000 0.249 60 G C -0.341 174.485 174.900 -0.123 0.000 0.981 60 G CA -0.110 44.976 45.100 -0.025 0.000 0.665 60 G HN 0.387 nan 8.290 nan 0.000 0.528 61 Y N -0.244 120.034 120.300 -0.036 0.000 2.334 61 Y HA 0.642 5.209 4.550 0.028 0.000 0.328 61 Y C 1.318 177.108 175.900 -0.183 0.000 1.130 61 Y CA -0.916 57.114 58.100 -0.117 0.000 1.163 61 Y CB 0.927 39.336 38.460 -0.085 0.000 1.207 61 Y HN 0.129 nan 8.280 nan 0.000 0.471 62 I N 3.002 123.436 120.570 -0.226 0.000 2.532 62 I HA 0.260 4.446 4.170 0.028 0.000 0.292 62 I C -0.692 175.305 176.117 -0.199 0.000 1.014 62 I CA -0.626 60.497 61.300 -0.295 0.000 1.340 62 I CB 0.984 38.619 38.000 -0.608 0.000 1.422 62 I HN 0.216 nan 8.210 nan 0.000 0.528 63 V N 5.151 125.024 119.914 -0.068 0.000 2.495 63 V HA 0.358 4.495 4.120 0.028 0.000 0.298 63 V C -0.325 175.823 176.094 0.089 0.000 1.031 63 V CA -0.531 61.797 62.300 0.047 0.000 0.871 63 V CB 1.664 33.548 31.823 0.102 0.000 0.988 63 V HN 0.733 nan 8.190 nan 0.000 0.432 64 E N 3.572 123.865 120.200 0.156 0.000 2.241 64 E HA 0.468 4.834 4.350 0.028 0.000 0.263 64 E C -0.860 175.808 176.600 0.114 0.000 0.882 64 E CA -0.534 55.965 56.400 0.166 0.000 0.769 64 E CB 1.747 31.618 29.700 0.285 0.000 1.185 64 E HN 0.757 nan 8.360 nan 0.000 0.415 65 E N 3.531 123.748 120.200 0.028 0.000 2.280 65 E HA 0.328 4.695 4.350 0.028 0.000 0.264 65 E C -2.307 174.256 176.600 -0.062 0.000 1.064 65 E CA -2.155 54.185 56.400 -0.100 0.000 0.900 65 E CB 1.048 30.654 29.700 -0.156 0.000 1.123 65 E HN 0.374 nan 8.360 nan 0.000 0.418 66 P HA 0.011 nan 4.420 nan 0.000 0.265 66 P C -0.125 177.127 177.300 -0.081 0.000 1.193 66 P CA 0.386 63.445 63.100 -0.068 0.000 0.765 66 P CB 0.465 32.141 31.700 -0.040 0.000 0.823 67 K N -0.070 120.268 120.400 -0.102 0.000 2.404 67 K HA 0.367 4.703 4.320 0.028 0.000 0.194 67 K C 0.980 177.506 176.600 -0.122 0.000 1.023 67 K CA 1.145 57.376 56.287 -0.094 0.000 1.094 67 K CB -0.664 31.783 32.500 -0.089 0.000 0.841 67 K HN 0.692 nan 8.250 nan 0.000 0.523 68 Q N 0.598 120.290 119.800 -0.179 0.000 2.372 68 Q HA 0.536 4.892 4.340 0.028 0.000 0.273 68 Q C -0.342 175.586 176.000 -0.120 0.000 1.078 68 Q CA -0.886 54.784 55.803 -0.222 0.000 0.806 68 Q CB 0.514 28.956 28.738 -0.494 0.000 1.332 68 Q HN 0.665 nan 8.270 nan 0.000 0.435 69 Q N 1.312 121.098 119.800 -0.023 0.000 2.471 69 Q HA 0.263 4.620 4.340 0.028 0.000 0.223 69 Q C 0.134 176.256 176.000 0.203 0.000 1.045 69 Q CA 0.313 56.151 55.803 0.059 0.000 0.956 69 Q CB 0.495 29.256 28.738 0.038 0.000 1.249 69 Q HN 1.175 nan 8.270 nan 0.000 0.549 70 N N -0.331 118.470 118.700 0.169 0.000 2.710 70 N HA -0.231 4.526 4.740 0.028 0.000 0.249 70 N C -1.725 173.908 175.510 0.204 0.000 1.059 70 N CA 1.159 54.311 53.050 0.170 0.000 0.720 70 N CB -1.906 36.642 38.487 0.103 0.000 0.983 70 N HN 0.569 nan 8.380 nan 0.000 0.544 71 H N -1.088 118.028 119.070 0.077 0.000 2.600 71 H HA 0.507 5.076 4.556 0.023 0.000 0.357 71 H C -0.837 174.563 175.328 0.120 0.000 1.106 71 H CA -0.779 55.335 56.048 0.109 0.000 1.193 71 H CB 0.781 30.578 29.762 0.060 0.000 1.594 71 H HN 0.301 nan 8.280 nan 0.000 0.526 72 Y N 5.293 125.636 120.300 0.071 0.000 2.307 72 Y HA 0.430 4.992 4.550 0.020 0.000 0.324 72 Y C -2.728 173.105 175.900 -0.112 0.000 1.238 72 Y CA -2.080 55.993 58.100 -0.045 0.000 1.280 72 Y CB 1.156 39.522 38.460 -0.157 0.000 1.248 72 Y HN 0.463 nan 8.280 nan 0.000 0.508 73 P HA 0.180 nan 4.420 nan 0.000 0.288 73 P C -0.549 176.518 177.300 -0.390 0.000 1.297 73 P CA -0.262 62.228 63.100 -1.016 0.000 0.864 73 P CB 1.682 32.602 31.700 -1.300 0.000 1.237 74 D N -0.511 119.715 120.400 -0.290 0.000 2.123 74 D HA -0.068 4.588 4.640 0.028 0.000 0.196 74 D C 0.122 175.975 176.300 -0.746 0.000 0.992 74 D CA 1.907 55.657 54.000 -0.416 0.000 0.833 74 D CB -0.154 40.483 40.800 -0.272 0.000 0.954 74 D HN 0.354 nan 8.370 nan 0.000 0.455 75 F N -0.702 119.202 119.950 -0.077 0.000 2.561 75 F HA 0.294 4.839 4.527 0.030 0.000 0.313 75 F C 0.005 175.787 175.800 -0.029 0.000 1.126 75 F CA -0.792 57.190 58.000 -0.029 0.000 0.918 75 F CB 2.234 41.225 39.000 -0.015 0.000 1.199 75 F HN -0.508 nan 8.300 nan 0.000 0.444 76 T N 4.556 119.236 114.554 0.210 0.000 2.779 76 T HA 0.678 5.045 4.350 0.028 0.000 0.280 76 T C -0.913 173.914 174.700 0.212 0.000 0.987 76 T CA -0.436 61.822 62.100 0.264 0.000 0.966 76 T CB 0.887 69.999 68.868 0.407 0.000 0.933 76 T HN 0.187 nan 8.240 nan 0.000 0.442 77 L N 4.710 126.011 121.223 0.129 0.000 2.346 77 L HA 0.707 5.063 4.340 0.028 0.000 0.276 77 L C -0.929 176.080 176.870 0.232 0.000 1.006 77 L CA -0.787 54.105 54.840 0.087 0.000 0.817 77 L CB 1.175 43.175 42.059 -0.099 0.000 1.272 77 L HN 0.753 nan 8.230 nan 0.000 0.421 78 Y N -0.012 120.411 120.300 0.205 0.000 2.521 78 Y HA 0.544 5.110 4.550 0.026 0.000 0.328 78 Y C -1.137 174.683 175.900 -0.133 0.000 1.151 78 Y CA -1.401 56.732 58.100 0.056 0.000 1.054 78 Y CB 1.025 39.375 38.460 -0.183 0.000 1.338 78 Y HN 0.375 nan 8.280 nan 0.000 0.453 79 K N 4.446 124.646 120.400 -0.333 0.000 2.298 79 K HA 0.220 4.556 4.320 0.028 0.000 0.280 79 K C -2.120 174.430 176.600 -0.084 0.000 1.032 79 K CA -1.525 54.497 56.287 -0.442 0.000 0.958 79 K CB 1.138 33.308 32.500 -0.550 0.000 0.978 79 K HN 0.436 nan 8.250 nan 0.000 0.472 80 P HA -0.274 nan 4.420 nan 0.000 0.216 80 P C 1.310 178.624 177.300 0.023 0.000 1.154 80 P CA 1.526 64.654 63.100 0.047 0.000 0.865 80 P CB 0.194 31.882 31.700 -0.020 0.000 0.789 81 S N -1.355 114.322 115.700 -0.038 0.000 2.383 81 S HA -0.082 4.404 4.470 0.028 0.000 0.227 81 S C 0.932 175.502 174.600 -0.051 0.000 1.026 81 S CA 0.882 59.055 58.200 -0.045 0.000 0.981 81 S CB -0.833 62.331 63.200 -0.059 0.000 0.818 81 S HN 0.026 nan 8.310 nan 0.000 0.472 82 E N 2.605 122.768 120.200 -0.061 0.000 2.373 82 E HA 0.293 4.659 4.350 0.028 0.000 0.233 82 E C -2.031 174.515 176.600 -0.092 0.000 1.035 82 E CA -1.374 54.983 56.400 -0.071 0.000 0.930 82 E CB 0.721 30.380 29.700 -0.068 0.000 1.278 82 E HN 0.660 nan 8.360 nan 0.000 0.452 83 P HA -0.096 nan 4.420 nan 0.000 0.221 83 P C 0.462 177.538 177.300 -0.373 0.000 1.150 83 P CA 0.847 63.751 63.100 -0.327 0.000 0.800 83 P CB 0.190 31.691 31.700 -0.331 0.000 0.787 84 N N -0.251 118.308 118.700 -0.236 0.000 2.449 84 N HA 0.023 4.779 4.740 0.028 0.000 0.191 84 N C 0.358 175.751 175.510 -0.196 0.000 1.161 84 N CA 0.244 53.166 53.050 -0.213 0.000 0.863 84 N CB -0.155 38.254 38.487 -0.129 0.000 0.980 84 N HN 0.153 nan 8.380 nan 0.000 0.458 85 K N 0.832 121.117 120.400 -0.193 0.000 3.122 85 K HA 0.196 4.533 4.320 0.028 0.000 0.193 85 K C -0.682 175.828 176.600 -0.150 0.000 1.141 85 K CA -0.230 55.973 56.287 -0.139 0.000 0.975 85 K CB 0.708 33.167 32.500 -0.068 0.000 1.173 85 K HN 0.051 nan 8.250 nan 0.000 0.546 86 K N 0.933 121.146 120.400 -0.311 0.000 2.126 86 K HA 0.384 4.721 4.320 0.028 0.000 0.257 86 K C -0.034 176.441 176.600 -0.208 0.000 1.007 86 K CA -0.298 55.791 56.287 -0.331 0.000 0.928 86 K CB 1.198 33.203 32.500 -0.825 0.000 1.013 86 K HN 0.122 nan 8.250 nan 0.000 0.473 87 I N 1.525 122.011 120.570 -0.140 0.000 2.406 87 I HA 0.253 4.439 4.170 0.028 0.000 0.290 87 I C -0.447 175.583 176.117 -0.145 0.000 0.999 87 I CA -0.740 60.371 61.300 -0.315 0.000 1.124 87 I CB 1.900 39.525 38.000 -0.624 0.000 1.289 87 I HN 0.609 nan 8.210 nan 0.000 0.441 88 A N 8.017 130.676 122.820 -0.268 0.000 2.290 88 A HA 0.823 5.160 4.320 0.028 0.000 0.310 88 A C -0.550 176.891 177.584 -0.239 0.000 1.202 88 A CA -0.356 51.485 52.037 -0.326 0.000 0.837 88 A CB 0.436 19.035 19.000 -0.668 0.000 1.139 88 A HN 0.684 nan 8.150 nan 0.000 0.509 89 I N 2.392 122.907 120.570 -0.090 0.000 2.447 89 I HA 0.315 4.502 4.170 0.028 0.000 0.287 89 I C -0.975 175.221 176.117 0.132 0.000 1.023 89 I CA -0.378 60.982 61.300 0.100 0.000 1.083 89 I CB 1.943 40.045 38.000 0.171 0.000 1.245 89 I HN 0.632 nan 8.210 nan 0.000 0.434 90 D N 6.968 127.458 120.400 0.151 0.000 2.498 90 D HA 0.403 5.059 4.640 0.028 0.000 0.247 90 D C -0.803 175.614 176.300 0.195 0.000 1.070 90 D CA -0.485 53.614 54.000 0.164 0.000 0.842 90 D CB 2.461 43.374 40.800 0.188 0.000 1.361 90 D HN 0.192 nan 8.370 nan 0.000 0.484 91 I N 2.895 123.605 120.570 0.234 0.000 2.428 91 I HA 0.295 4.481 4.170 0.028 0.000 0.289 91 I C 0.467 176.709 176.117 0.209 0.000 1.019 91 I CA -0.341 61.100 61.300 0.236 0.000 1.351 91 I CB 0.903 39.110 38.000 0.345 0.000 1.412 91 I HN 0.150 nan 8.210 nan 0.000 0.513 92 K N 4.101 124.603 120.400 0.170 0.000 2.477 92 K HA 0.679 5.016 4.320 0.028 0.000 0.255 92 K C -0.730 176.096 176.600 0.377 0.000 0.952 92 K CA -0.664 55.764 56.287 0.236 0.000 0.826 92 K CB 2.634 35.224 32.500 0.149 0.000 1.331 92 K HN 0.549 nan 8.250 nan 0.000 0.437 93 T N -0.060 114.790 114.554 0.493 0.000 2.903 93 T HA 0.620 4.987 4.350 0.028 0.000 0.299 93 T C -0.757 174.170 174.700 0.378 0.000 1.093 93 T CA -0.539 61.883 62.100 0.537 0.000 1.002 93 T CB 2.332 71.505 68.868 0.509 0.000 1.127 93 T HN 0.578 nan 8.240 nan 0.000 0.488 94 T N 0.782 115.435 114.554 0.166 0.000 2.739 94 T HA 0.661 5.027 4.350 0.028 0.000 0.303 94 T C -2.010 172.523 174.700 -0.279 0.000 1.389 94 T CA -0.706 61.304 62.100 -0.150 0.000 1.001 94 T CB 1.016 69.468 68.868 -0.693 0.000 1.436 94 T HN 0.610 nan 8.240 nan 0.000 0.500 95 Y N -0.267 119.758 120.300 -0.458 0.000 2.630 95 Y HA 0.885 5.449 4.550 0.022 0.000 0.337 95 Y C -0.050 175.622 175.900 -0.379 0.000 1.051 95 Y CA -0.598 57.084 58.100 -0.697 0.000 1.121 95 Y CB 1.256 39.301 38.460 -0.692 0.000 1.299 95 Y HN 0.812 nan 8.280 nan 0.000 0.498 96 T N -1.170 113.219 114.554 -0.275 0.000 2.804 96 T HA 0.646 5.012 4.350 0.028 0.000 0.290 96 T C -1.167 173.578 174.700 0.075 0.000 1.099 96 T CA -1.190 60.815 62.100 -0.159 0.000 1.011 96 T CB 1.803 70.603 68.868 -0.113 0.000 1.291 96 T HN 0.863 nan 8.240 nan 0.000 0.523 102 K N 3.865 124.125 120.400 -0.233 0.000 2.237 102 K HA 0.476 4.812 4.320 0.028 0.000 0.270 102 K C 0.354 176.808 176.600 -0.243 0.000 1.015 102 K CA -0.150 55.863 56.287 -0.456 0.000 0.949 102 K CB 0.658 32.616 32.500 -0.902 0.000 0.976 102 K HN 0.450 nan 8.250 nan 0.000 0.472 103 I N -1.866 118.612 120.570 -0.154 0.000 3.002 103 I HA 0.608 4.795 4.170 0.028 0.000 0.310 103 I C -1.091 175.061 176.117 0.060 0.000 1.087 103 I CA -1.072 60.151 61.300 -0.127 0.000 1.017 103 I CB 2.271 40.099 38.000 -0.286 0.000 1.226 103 I HN 0.467 nan 8.210 nan 0.000 0.443 104 K N 2.431 122.769 120.400 -0.104 0.000 2.527 104 K HA 0.630 4.966 4.320 0.028 0.000 0.260 104 K C -2.240 174.231 176.600 -0.215 0.000 0.937 104 K CA -0.457 55.872 56.287 0.070 0.000 0.826 104 K CB 2.270 34.866 32.500 0.160 0.000 1.359 104 K HN 0.592 nan 8.250 nan 0.000 0.434 105 F N 0.563 120.598 119.950 0.142 0.000 2.579 105 F HA 0.377 4.915 4.527 0.018 0.000 0.324 105 F C 0.232 176.100 175.800 0.113 0.000 1.058 105 F CA -0.718 57.347 58.000 0.108 0.000 0.944 105 F CB 2.236 41.309 39.000 0.122 0.000 1.245 105 F HN 0.447 nan 8.300 nan 0.000 0.477 106 T N 0.405 115.141 114.554 0.304 0.000 2.771 106 T HA 0.466 4.832 4.350 0.028 0.000 0.291 106 T C 0.134 174.952 174.700 0.197 0.000 0.954 106 T CA -0.597 61.616 62.100 0.190 0.000 1.045 106 T CB 0.539 69.490 68.868 0.138 0.000 0.917 106 T HN 0.563 nan 8.240 nan 0.000 0.484 107 L N 2.663 123.957 121.223 0.119 0.000 2.791 107 L HA 0.476 4.833 4.340 0.028 0.000 0.239 107 L C 1.334 178.253 176.870 0.082 0.000 1.203 107 L CA -0.318 54.591 54.840 0.115 0.000 1.002 107 L CB -0.844 41.271 42.059 0.092 0.000 1.295 107 L HN 1.212 nan 8.230 nan 0.000 0.504 108 G N -0.459 108.371 108.800 0.051 0.000 2.661 108 G HA2 -0.059 3.918 3.960 0.028 0.000 0.685 108 G HA3 -0.059 3.918 3.960 0.028 0.000 0.685 108 G C -0.021 174.793 174.900 -0.144 0.000 1.298 108 G CA -0.722 44.387 45.100 0.015 0.000 0.855 108 G HN 0.315 nan 8.290 nan 0.000 0.560 109 G N -1.159 107.494 108.800 -0.246 0.000 2.594 109 G HA2 0.580 4.556 3.960 0.028 0.000 0.243 109 G HA3 0.580 4.556 3.960 0.028 0.000 0.243 109 G C 0.575 175.216 174.900 -0.431 0.000 1.229 109 G CA 0.672 45.544 45.100 -0.380 0.000 0.843 109 G HN 1.810 nan 8.290 nan 0.000 0.578 110 Y N -1.927 118.185 120.300 -0.313 0.000 2.467 110 Y HA 0.287 4.856 4.550 0.031 0.000 0.250 110 Y C 1.718 177.478 175.900 -0.233 0.000 1.155 110 Y CA 0.227 58.165 58.100 -0.270 0.000 1.249 110 Y CB -0.157 38.281 38.460 -0.037 0.000 1.146 110 Y HN 0.437 nan 8.280 nan 0.000 0.524 111 T N -2.922 111.436 114.554 -0.327 0.000 3.084 111 T HA 0.292 4.658 4.350 0.028 0.000 0.270 111 T C 0.928 175.458 174.700 -0.284 0.000 1.008 111 T CA 0.301 62.265 62.100 -0.228 0.000 0.900 111 T CB -0.327 68.412 68.868 -0.215 0.000 1.084 111 T HN 0.358 nan 8.240 nan 0.000 0.538 112 S N 1.991 117.423 115.700 -0.447 0.000 3.224 112 S HA 0.271 4.757 4.470 0.028 0.000 0.171 112 S C 1.478 175.837 174.600 -0.402 0.000 0.846 112 S CA 0.086 58.048 58.200 -0.397 0.000 1.328 112 S CB -1.090 61.875 63.200 -0.391 0.000 0.614 112 S HN 0.341 nan 8.310 nan 0.000 0.578 113 F N 2.752 122.562 119.950 -0.234 0.000 2.250 113 F HA 0.113 4.652 4.527 0.020 0.000 0.301 113 F C 2.170 177.611 175.800 -0.599 0.000 1.077 113 F CA 0.638 58.469 58.000 -0.283 0.000 1.348 113 F CB -1.133 37.779 39.000 -0.146 0.000 1.040 113 F HN 0.407 nan 8.300 nan 0.000 0.509 114 I N -0.858 119.221 120.570 -0.817 0.000 2.830 114 I HA 0.015 4.202 4.170 0.028 0.000 0.263 114 I C 1.911 177.774 176.117 -0.422 0.000 1.230 114 I CA 1.027 61.871 61.300 -0.760 0.000 1.480 114 I CB -0.337 37.304 38.000 -0.599 0.000 1.095 114 I HN 0.122 nan 8.210 nan 0.000 0.455 115 R N 0.775 121.094 120.500 -0.303 0.000 2.307 115 R HA 0.312 4.669 4.340 0.028 0.000 0.200 115 R C -0.233 176.007 176.300 -0.101 0.000 0.893 115 R CA 0.096 56.101 56.100 -0.158 0.000 1.042 115 R CB 0.277 30.509 30.300 -0.114 0.000 1.059 115 R HN 0.420 nan 8.270 nan 0.000 0.530 116 N N 1.031 119.668 118.700 -0.105 0.000 2.558 116 N HA 0.100 4.857 4.740 0.028 0.000 0.285 116 N C -0.367 175.164 175.510 0.035 0.000 1.112 116 N CA -0.238 52.799 53.050 -0.023 0.000 0.857 116 N CB 1.499 39.976 38.487 -0.018 0.000 1.376 116 N HN 0.060 nan 8.380 nan 0.000 0.526 117 N N 0.924 119.675 118.700 0.085 0.000 2.182 117 N HA -0.189 4.567 4.740 0.028 0.000 0.192 117 N C 0.814 176.466 175.510 0.238 0.000 1.007 117 N CA 1.692 54.857 53.050 0.193 0.000 0.873 117 N CB 0.231 38.833 38.487 0.191 0.000 0.998 117 N HN 0.558 nan 8.380 nan 0.000 0.436 118 T N -2.991 111.665 114.554 0.171 0.000 3.132 118 T HA 0.222 4.589 4.350 0.028 0.000 0.274 118 T C 0.128 174.920 174.700 0.154 0.000 1.011 118 T CA -0.528 61.679 62.100 0.178 0.000 0.899 118 T CB 0.439 69.388 68.868 0.135 0.000 1.089 118 T HN -0.089 nan 8.240 nan 0.000 0.543 119 K N 2.555 123.034 120.400 0.132 0.000 2.285 119 K HA 0.361 4.698 4.320 0.028 0.000 0.286 119 K C 0.007 176.651 176.600 0.074 0.000 1.072 119 K CA -0.089 56.239 56.287 0.068 0.000 0.913 119 K CB -0.574 31.932 32.500 0.011 0.000 1.067 119 K HN 0.269 nan 8.250 nan 0.000 0.479 120 N N 1.899 120.526 118.700 -0.122 0.000 2.735 120 N HA -0.260 4.496 4.740 0.028 0.000 0.248 120 N C -0.899 174.587 175.510 -0.041 0.000 1.083 120 N CA 1.051 53.859 53.050 -0.404 0.000 0.703 120 N CB -1.151 37.237 38.487 -0.164 0.000 1.005 120 N HN 0.620 nan 8.380 nan 0.000 0.550 121 I N -1.388 119.272 120.570 0.150 0.000 2.686 121 I HA 0.296 4.482 4.170 0.028 0.000 0.295 121 I C 1.075 177.384 176.117 0.322 0.000 1.114 121 I CA -0.968 60.480 61.300 0.246 0.000 1.038 121 I CB 1.559 39.693 38.000 0.223 0.000 1.238 121 I HN -0.181 nan 8.210 nan 0.000 0.420 122 V N 5.961 126.032 119.914 0.261 0.000 2.307 122 V HA -0.149 3.988 4.120 0.028 0.000 0.245 122 V C 0.077 176.124 176.094 -0.078 0.000 1.045 122 V CA 1.532 63.887 62.300 0.091 0.000 1.024 122 V CB -0.745 31.125 31.823 0.079 0.000 0.651 122 V HN 0.592 nan 8.190 nan 0.000 0.449 123 Y N -1.724 118.750 120.300 0.291 0.000 2.562 123 Y HA 0.509 5.075 4.550 0.028 0.000 0.343 123 Y C -2.367 173.715 175.900 0.303 0.000 1.025 123 Y CA -3.017 55.190 58.100 0.179 0.000 1.082 123 Y CB 1.010 39.430 38.460 -0.066 0.000 1.264 123 Y HN -0.062 nan 8.280 nan 0.000 0.478 124 P HA -0.100 nan 4.420 nan 0.000 0.263 124 P C 0.428 178.010 177.300 0.471 0.000 1.175 124 P CA 0.588 63.891 63.100 0.338 0.000 0.761 124 P CB 0.315 32.145 31.700 0.216 0.000 0.794 125 F N 4.213 124.369 119.950 0.343 0.000 2.202 125 F HA -0.220 4.322 4.527 0.025 0.000 0.301 125 F C 1.570 177.604 175.800 0.390 0.000 1.082 125 F CA 1.912 60.161 58.000 0.415 0.000 1.313 125 F CB -0.235 38.953 39.000 0.312 0.000 1.024 125 F HN 0.309 nan 8.300 nan 0.000 0.495 126 D N -0.547 120.065 120.400 0.353 0.000 2.378 126 D HA -0.159 4.498 4.640 0.028 0.000 0.227 126 D C 1.384 177.714 176.300 0.050 0.000 1.012 126 D CA 0.712 54.817 54.000 0.176 0.000 0.905 126 D CB -0.914 39.995 40.800 0.182 0.000 0.895 126 D HN 0.486 nan 8.370 nan 0.000 0.532 127 Q N -1.062 118.744 119.800 0.010 0.000 2.392 127 Q HA 0.068 4.425 4.340 0.028 0.000 0.203 127 Q C -0.354 175.443 176.000 -0.339 0.000 0.917 127 Q CA 0.086 55.772 55.803 -0.194 0.000 0.939 127 Q CB 0.227 28.780 28.738 -0.309 0.000 1.063 127 Q HN 0.383 nan 8.270 nan 0.000 0.516 128 Y N 0.724 120.905 120.300 -0.198 0.000 2.320 128 Y HA 0.157 4.725 4.550 0.030 0.000 0.334 128 Y C 1.221 176.947 175.900 -0.291 0.000 1.055 128 Y CA -0.638 57.276 58.100 -0.309 0.000 1.143 128 Y CB 0.810 38.988 38.460 -0.469 0.000 1.193 128 Y HN 0.039 nan 8.280 nan 0.000 0.477 129 I N -0.422 120.070 120.570 -0.130 0.000 3.956 129 I HA 0.675 4.861 4.170 0.028 0.000 0.333 129 I C 0.258 176.321 176.117 -0.089 0.000 1.302 129 I CA 0.020 61.270 61.300 -0.083 0.000 1.122 129 I CB 0.336 38.301 38.000 -0.058 0.000 1.013 129 I HN 0.439 nan 8.210 nan 0.000 0.405 130 A N 0.813 123.475 122.820 -0.264 0.000 2.589 130 A HA 0.659 4.996 4.320 0.028 0.000 0.296 130 A C -1.481 175.772 177.584 -0.552 0.000 1.062 130 A CA -0.403 51.481 52.037 -0.254 0.000 0.686 130 A CB 0.955 19.730 19.000 -0.375 0.000 1.282 130 A HN 0.360 nan 8.150 nan 0.000 0.404 131 H N 1.350 120.421 119.070 0.002 0.000 2.970 131 H HA 0.331 4.903 4.556 0.026 0.000 0.315 131 H C -1.483 174.011 175.328 0.277 0.000 0.992 131 H CA -0.187 55.914 56.048 0.088 0.000 1.363 131 H CB 0.864 30.772 29.762 0.244 0.000 1.532 131 H HN 0.663 nan 8.280 nan 0.000 0.514 132 W N 3.245 124.610 121.300 0.108 0.000 2.570 132 W HA 0.395 5.069 4.660 0.024 0.000 0.337 132 W C -0.060 176.499 176.519 0.066 0.000 1.067 132 W CA -0.898 56.481 57.345 0.056 0.000 1.229 132 W CB 1.128 30.578 29.460 -0.016 0.000 1.355 132 W HN 0.334 nan 8.180 nan 0.000 0.555 133 I N 4.256 124.985 120.570 0.266 0.000 2.378 133 I HA 0.324 4.511 4.170 0.028 0.000 0.291 133 I C -0.201 175.897 176.117 -0.032 0.000 0.992 133 I CA -1.135 60.238 61.300 0.121 0.000 1.154 133 I CB 1.153 39.203 38.000 0.084 0.000 1.315 133 I HN 0.206 nan 8.210 nan 0.000 0.448 134 I N 5.427 125.929 120.570 -0.113 0.000 2.307 134 I HA 0.350 4.537 4.170 0.028 0.000 0.289 134 I C 0.667 176.452 176.117 -0.554 0.000 1.021 134 I CA -0.246 60.857 61.300 -0.328 0.000 1.224 134 I CB 1.583 39.488 38.000 -0.159 0.000 1.376 134 I HN 0.616 nan 8.210 nan 0.000 0.470 135 G N 5.818 113.863 108.800 -1.257 0.000 2.335 135 G HA2 0.527 4.503 3.960 0.028 0.000 0.316 135 G HA3 0.527 4.503 3.960 0.028 0.000 0.316 135 G C -1.393 172.937 174.900 -0.950 0.000 1.129 135 G CA -0.222 44.055 45.100 -1.371 0.000 0.899 135 G HN 0.374 nan 8.290 nan 0.000 0.448 136 Y N 1.161 121.318 120.300 -0.238 0.000 2.352 136 Y HA 0.518 5.086 4.550 0.031 0.000 0.339 136 Y C 0.147 176.068 175.900 0.035 0.000 0.992 136 Y CA -0.566 57.412 58.100 -0.203 0.000 1.100 136 Y CB 2.604 40.812 38.460 -0.420 0.000 1.192 136 Y HN 0.374 nan 8.280 nan 0.000 0.458 137 V N 4.465 124.449 119.914 0.117 0.000 2.656 137 V HA 0.540 4.676 4.120 0.028 0.000 0.307 137 V C -1.095 175.035 176.094 0.059 0.000 1.051 137 V CA -1.188 61.147 62.300 0.058 0.000 0.893 137 V CB 1.288 33.123 31.823 0.021 0.000 0.999 137 V HN 0.675 nan 8.190 nan 0.000 0.426 138 Y N 0.392 120.716 120.300 0.041 0.000 2.644 138 Y HA 0.824 5.385 4.550 0.019 0.000 0.338 138 Y C -0.352 175.637 175.900 0.148 0.000 1.119 138 Y CA -1.188 56.966 58.100 0.089 0.000 1.060 138 Y CB 1.515 40.075 38.460 0.167 0.000 1.294 138 Y HN 0.393 nan 8.280 nan 0.000 0.472 139 T N 2.332 117.035 114.554 0.247 0.000 2.767 139 T HA 0.422 4.789 4.350 0.028 0.000 0.288 139 T C -0.109 174.790 174.700 0.332 0.000 0.963 139 T CA -0.788 61.415 62.100 0.173 0.000 1.019 139 T CB 0.254 69.203 68.868 0.136 0.000 0.923 139 T HN 0.628 nan 8.240 nan 0.000 0.468 140 R N 2.136 122.781 120.500 0.242 0.000 2.543 140 R HA 0.576 4.932 4.340 0.028 0.000 0.277 140 R C 0.192 176.595 176.300 0.171 0.000 1.074 140 R CA -0.634 55.630 56.100 0.274 0.000 1.076 140 R CB 0.371 30.727 30.300 0.094 0.000 0.993 140 R HN 0.552 nan 8.270 nan 0.000 0.459 146 S N 2.172 117.883 115.700 0.020 0.000 3.570 146 S HA 0.192 4.678 4.470 0.028 0.000 0.259 146 S C 0.559 175.187 174.600 0.046 0.000 1.150 146 S CA 0.532 58.746 58.200 0.024 0.000 1.139 146 S CB -1.027 62.181 63.200 0.013 0.000 1.624 146 S HN 1.187 nan 8.310 nan 0.000 0.525 147 S N 1.312 117.048 115.700 0.059 0.000 2.624 147 S HA 0.270 4.756 4.470 0.028 0.000 0.246 147 S C 0.337 174.999 174.600 0.102 0.000 1.072 147 S CA -0.559 57.702 58.200 0.102 0.000 1.045 147 S CB -0.009 63.223 63.200 0.054 0.000 0.851 147 S HN 0.424 nan 8.310 nan 0.000 0.480 148 L N 2.588 123.852 121.223 0.068 0.000 2.978 148 L HA 0.460 4.817 4.340 0.028 0.000 0.239 148 L C 0.410 177.295 176.870 0.025 0.000 1.293 148 L CA 0.410 55.281 54.840 0.051 0.000 1.085 148 L CB -1.378 40.700 42.059 0.030 0.000 1.432 148 L HN 0.618 nan 8.230 nan 0.000 0.512 149 K N -1.669 118.744 120.400 0.021 0.000 2.480 149 K HA 0.640 4.976 4.320 0.028 0.000 0.258 149 K C -0.133 176.385 176.600 -0.136 0.000 0.990 149 K CA -0.765 55.464 56.287 -0.096 0.000 0.857 149 K CB 1.555 33.941 32.500 -0.189 0.000 1.384 149 K HN -0.055 nan 8.250 nan 0.000 0.446 150 T N -1.534 112.858 114.554 -0.269 0.000 2.847 150 T HA 0.452 4.819 4.350 0.028 0.000 0.279 150 T C -0.631 173.834 174.700 -0.392 0.000 0.984 150 T CA -0.292 61.626 62.100 -0.303 0.000 0.988 150 T CB 0.217 68.798 68.868 -0.478 0.000 1.040 150 T HN 0.467 nan 8.240 nan 0.000 0.528 151 Y N 0.147 120.336 120.300 -0.186 0.000 2.609 151 Y HA 0.523 5.089 4.550 0.027 0.000 0.342 151 Y C 0.159 176.001 175.900 -0.096 0.000 1.058 151 Y CA -1.263 56.771 58.100 -0.109 0.000 1.055 151 Y CB 1.846 40.261 38.460 -0.075 0.000 1.292 151 Y HN 1.009 nan 8.280 nan 0.000 0.476 152 N N -0.841 117.914 118.700 0.091 0.000 2.471 152 N HA 0.366 5.122 4.740 0.028 0.000 0.288 152 N C -0.059 175.490 175.510 0.064 0.000 1.220 152 N CA -0.632 52.444 53.050 0.044 0.000 0.893 152 N CB 0.888 39.382 38.487 0.011 0.000 1.256 152 N HN 0.444 nan 8.380 nan 0.000 0.534 153 I N -0.221 120.374 120.570 0.042 0.000 2.315 153 I HA -0.256 3.930 4.170 0.028 0.000 0.251 153 I C 2.550 178.690 176.117 0.039 0.000 1.125 153 I CA 2.041 63.364 61.300 0.039 0.000 1.392 153 I CB -1.406 36.612 38.000 0.030 0.000 1.065 153 I HN 0.835 nan 8.210 nan 0.000 0.424 154 N N 0.210 118.932 118.700 0.037 0.000 2.520 154 N HA -0.117 4.639 4.740 0.028 0.000 0.185 154 N C 1.503 177.041 175.510 0.046 0.000 1.068 154 N CA 1.265 54.336 53.050 0.034 0.000 0.911 154 N CB -0.681 37.822 38.487 0.026 0.000 0.961 154 N HN 0.623 nan 8.380 nan 0.000 0.446 155 E N -0.493 119.751 120.200 0.072 0.000 2.501 155 E HA 0.288 4.654 4.350 0.028 0.000 0.200 155 E C 1.063 177.693 176.600 0.049 0.000 1.016 155 E CA -0.365 56.097 56.400 0.104 0.000 0.921 155 E CB 0.258 30.095 29.700 0.229 0.000 1.034 155 E HN 0.476 nan 8.360 nan 0.000 0.468 156 L N 2.235 123.466 121.223 0.013 0.000 2.051 156 L HA -0.283 4.074 4.340 0.028 0.000 0.214 156 L C 2.242 179.067 176.870 -0.073 0.000 1.076 156 L CA 1.480 56.296 54.840 -0.039 0.000 0.758 156 L CB -0.635 41.421 42.059 -0.004 0.000 0.890 156 L HN 0.390 nan 8.230 nan 0.000 0.433 157 N N 0.415 119.093 118.700 -0.036 0.000 2.520 157 N HA -0.223 4.534 4.740 0.028 0.000 0.185 157 N C 1.416 176.889 175.510 -0.060 0.000 1.068 157 N CA 1.350 54.376 53.050 -0.040 0.000 0.911 157 N CB -0.197 38.283 38.487 -0.012 0.000 0.961 157 N HN 0.565 nan 8.380 nan 0.000 0.446 158 E N 0.587 120.745 120.200 -0.069 0.000 2.481 158 E HA 0.192 4.559 4.350 0.028 0.000 0.198 158 E C 0.015 176.503 176.600 -0.186 0.000 1.027 158 E CA -0.391 55.976 56.400 -0.055 0.000 0.900 158 E CB -0.045 29.692 29.700 0.062 0.000 0.993 158 E HN 0.293 nan 8.360 nan 0.000 0.482 159 I N 3.925 124.270 120.570 -0.375 0.000 2.452 159 I HA 0.203 4.389 4.170 0.028 0.000 0.287 159 I C -1.817 174.109 176.117 -0.319 0.000 1.079 159 I CA -2.148 58.783 61.300 -0.615 0.000 1.387 159 I CB 0.509 38.096 38.000 -0.687 0.000 1.404 159 I HN 0.094 nan 8.210 nan 0.000 0.522 160 P HA 0.194 nan 4.420 nan 0.000 0.271 160 P C -1.121 176.068 177.300 -0.185 0.000 1.218 160 P CA -0.383 62.623 63.100 -0.157 0.000 0.780 160 P CB 0.894 32.544 31.700 -0.082 0.000 0.901 161 K N 2.821 123.085 120.400 -0.226 0.000 2.203 161 K HA 0.375 4.711 4.320 0.028 0.000 0.251 161 K C -1.720 174.743 176.600 -0.230 0.000 0.944 161 K CA -1.685 54.412 56.287 -0.317 0.000 0.829 161 K CB 1.451 33.569 32.500 -0.635 0.000 1.125 161 K HN 0.317 nan 8.250 nan 0.000 0.430 162 P HA 0.017 nan 4.420 nan 0.000 0.256 162 P C -1.395 175.970 177.300 0.107 0.000 1.384 162 P CA 0.216 63.312 63.100 -0.008 0.000 0.879 162 P CB -0.074 31.634 31.700 0.013 0.000 1.403 163 Y N -1.004 119.300 120.300 0.007 0.000 2.670 163 Y HA 0.729 5.297 4.550 0.029 0.000 0.334 163 Y C -1.105 174.858 175.900 0.104 0.000 1.185 163 Y CA -1.646 56.521 58.100 0.111 0.000 1.053 163 Y CB 1.276 39.746 38.460 0.016 0.000 1.298 163 Y HN -0.153 nan 8.280 nan 0.000 0.459 164 K N -0.123 120.502 120.400 0.375 0.000 2.575 164 K HA 0.637 4.973 4.320 0.028 0.000 0.279 164 K C -0.087 176.683 176.600 0.282 0.000 0.969 164 K CA -0.969 55.453 56.287 0.225 0.000 0.868 164 K CB 1.649 34.191 32.500 0.072 0.000 1.457 164 K HN 1.838 nan 8.250 nan 0.000 0.426 165 G N 0.647 109.557 108.800 0.183 0.000 2.314 165 G HA2 -0.195 3.782 3.960 0.028 0.000 0.292 165 G HA3 -0.195 3.782 3.960 0.028 0.000 0.292 165 G C -0.137 174.813 174.900 0.083 0.000 1.059 165 G CA 0.079 45.239 45.100 0.100 0.000 0.982 165 G HN 0.422 nan 8.290 nan 0.000 0.505 166 V N 0.728 120.709 119.914 0.111 0.000 2.572 166 V HA 0.375 4.512 4.120 0.028 0.000 0.291 166 V C 0.742 176.777 176.094 -0.098 0.000 1.039 166 V CA 0.227 62.525 62.300 -0.003 0.000 1.055 166 V CB 1.234 32.991 31.823 -0.109 0.000 0.969 166 V HN 0.427 nan 8.190 nan 0.000 0.482 167 K N 3.237 123.533 120.400 -0.174 0.000 2.385 167 K HA 0.803 5.139 4.320 0.028 0.000 0.248 167 K C -1.341 175.154 176.600 -0.175 0.000 0.955 167 K CA -0.754 55.355 56.287 -0.296 0.000 0.816 167 K CB 2.873 34.914 32.500 -0.765 0.000 1.250 167 K HN 0.416 nan 8.250 nan 0.000 0.434 168 V N 3.550 123.427 119.914 -0.061 0.000 2.841 168 V HA 0.716 4.853 4.120 0.028 0.000 0.310 168 V C -1.839 174.368 176.094 0.189 0.000 1.090 168 V CA -0.687 61.484 62.300 -0.215 0.000 0.930 168 V CB 1.520 33.037 31.823 -0.510 0.000 1.014 168 V HN 0.729 nan 8.190 nan 0.000 0.425 169 F N 4.427 124.381 119.950 0.007 0.000 2.664 169 F HA 0.852 5.397 4.527 0.031 0.000 0.317 169 F C -1.580 174.117 175.800 -0.172 0.000 1.108 169 F CA -1.473 56.539 58.000 0.020 0.000 0.957 169 F CB 1.924 40.896 39.000 -0.048 0.000 1.365 169 F HN 0.541 nan 8.300 nan 0.000 0.475 170 L N 2.293 123.587 121.223 0.119 0.000 2.406 170 L HA 0.659 5.016 4.340 0.028 0.000 0.272 170 L C -1.408 175.456 176.870 -0.011 0.000 0.980 170 L CA -0.331 54.468 54.840 -0.067 0.000 0.831 170 L CB 1.657 43.530 42.059 -0.309 0.000 1.253 170 L HN 0.922 nan 8.230 nan 0.000 0.406 171 Q N 2.563 122.401 119.800 0.063 0.000 2.456 171 Q HA 0.381 4.737 4.340 0.028 0.000 0.284 171 Q C -1.622 174.346 176.000 -0.054 0.000 1.061 171 Q CA -0.578 55.183 55.803 -0.070 0.000 0.799 171 Q CB 2.295 30.985 28.738 -0.080 0.000 1.445 171 Q HN 0.587 nan 8.270 nan 0.000 0.411 172 D N 1.789 122.113 120.400 -0.127 0.000 2.414 172 D HA 0.007 4.664 4.640 0.028 0.000 0.242 172 D C 0.403 176.652 176.300 -0.085 0.000 1.129 172 D CA 0.099 54.103 54.000 0.007 0.000 0.885 172 D CB 1.135 41.881 40.800 -0.091 0.000 1.198 172 D HN 0.554 nan 8.370 nan 0.000 0.437 173 K N 3.072 123.516 120.400 0.072 0.000 2.063 173 K HA -0.135 4.201 4.320 0.028 0.000 0.208 173 K C 2.160 178.546 176.600 -0.357 0.000 1.048 173 K CA 1.126 57.393 56.287 -0.033 0.000 0.928 173 K CB -0.074 32.493 32.500 0.112 0.000 0.713 173 K HN 0.687 nan 8.250 nan 0.000 0.442 174 W N 0.435 121.404 121.300 -0.552 0.000 2.402 174 W HA -0.103 4.573 4.660 0.026 0.000 0.286 174 W C 1.277 177.586 176.519 -0.349 0.000 1.221 174 W CA 0.364 57.117 57.345 -0.986 0.000 1.257 174 W CB -0.832 28.282 29.460 -0.577 0.000 1.120 174 W HN -0.165 nan 8.180 nan 0.000 0.551 175 V N 3.451 122.738 119.914 -1.046 0.000 2.407 175 V HA -0.305 3.831 4.120 0.028 0.000 0.248 175 V C 2.461 178.290 176.094 -0.442 0.000 1.055 175 V CA 2.487 64.184 62.300 -1.006 0.000 1.049 175 V CB -0.729 30.458 31.823 -1.060 0.000 0.662 175 V HN 0.379 nan 8.190 nan 0.000 0.455 176 I N -1.540 118.846 120.570 -0.306 0.000 3.883 176 I HA 0.464 4.651 4.170 0.028 0.000 0.326 176 I C 1.016 177.128 176.117 -0.007 0.000 1.283 176 I CA -0.133 61.051 61.300 -0.193 0.000 1.161 176 I CB -0.248 37.727 38.000 -0.040 0.000 1.012 176 I HN 0.083 nan 8.210 nan 0.000 0.421 177 A N 1.740 124.599 122.820 0.064 0.000 2.425 177 A HA 0.629 4.965 4.320 0.028 0.000 0.249 177 A C 0.658 178.508 177.584 0.444 0.000 1.084 177 A CA 0.314 52.525 52.037 0.290 0.000 0.781 177 A CB 0.010 19.217 19.000 0.345 0.000 1.019 177 A HN 0.496 nan 8.150 nan 0.000 0.490 178 G N -0.045 108.998 108.800 0.404 0.000 2.671 178 G HA2 0.480 4.456 3.960 0.028 0.000 0.275 178 G HA3 0.480 4.456 3.960 0.028 0.000 0.275 178 G C -0.069 175.061 174.900 0.382 0.000 1.368 178 G CA 0.314 45.564 45.100 0.250 0.000 1.044 178 G HN 0.721 nan 8.290 nan 0.000 0.543 179 D N -1.607 118.854 120.400 0.102 0.000 2.469 179 D HA 0.133 4.790 4.640 0.028 0.000 0.215 179 D C 0.334 176.775 176.300 0.235 0.000 1.154 179 D CA -0.074 53.870 54.000 -0.093 0.000 0.832 179 D CB 0.097 40.637 40.800 -0.433 0.000 1.008 179 D HN 0.169 nan 8.370 nan 0.000 0.506 180 L N 0.976 122.415 121.223 0.360 0.000 2.346 180 L HA 0.680 5.036 4.340 0.028 0.000 0.276 180 L C 0.315 177.448 176.870 0.439 0.000 1.006 180 L CA -1.533 53.526 54.840 0.366 0.000 0.817 180 L CB 1.954 44.151 42.059 0.231 0.000 1.272 180 L HN -0.073 nan 8.230 nan 0.000 0.421 181 A N 1.805 124.898 122.820 0.455 0.000 2.561 181 A HA 0.261 4.597 4.320 0.028 0.000 0.234 181 A C 1.216 178.938 177.584 0.230 0.000 1.055 181 A CA 0.648 52.904 52.037 0.366 0.000 0.756 181 A CB 0.220 19.507 19.000 0.478 0.000 0.986 181 A HN 1.006 nan 8.150 nan 0.000 0.505 182 G N 0.443 109.329 108.800 0.142 0.000 2.683 182 G HA2 0.356 4.332 3.960 0.028 0.000 0.213 182 G HA3 0.356 4.332 3.960 0.028 0.000 0.213 182 G C 0.541 175.505 174.900 0.107 0.000 1.142 182 G CA 1.019 46.185 45.100 0.110 0.000 0.793 182 G HN 1.671 nan 8.290 nan 0.000 0.534 183 S N -2.399 113.375 115.700 0.123 0.000 2.565 183 S HA 0.649 5.135 4.470 0.028 0.000 0.269 183 S C 0.600 175.278 174.600 0.130 0.000 1.153 183 S CA 0.126 58.387 58.200 0.102 0.000 0.835 183 S CB 1.407 64.644 63.200 0.061 0.000 1.122 183 S HN 0.294 nan 8.310 nan 0.000 0.462 184 G N 1.810 110.671 108.800 0.101 0.000 2.655 184 G HA2 0.038 4.015 3.960 0.028 0.000 0.217 184 G HA3 0.038 4.015 3.960 0.028 0.000 0.217 184 G C 1.069 176.006 174.900 0.063 0.000 1.279 184 G CA 0.583 45.747 45.100 0.106 0.000 0.870 184 G HN 0.847 nan 8.290 nan 0.000 0.560 185 N N 1.190 119.911 118.700 0.035 0.000 2.443 185 N HA -0.083 4.674 4.740 0.028 0.000 0.184 185 N C 1.477 176.973 175.510 -0.024 0.000 1.037 185 N CA 1.913 54.968 53.050 0.009 0.000 0.896 185 N CB -0.899 37.593 38.487 0.009 0.000 0.959 185 N HN 0.374 nan 8.380 nan 0.000 0.442 186 T N -3.616 110.921 114.554 -0.028 0.000 3.214 186 T HA 0.107 4.473 4.350 0.028 0.000 0.264 186 T C 0.244 174.856 174.700 -0.147 0.000 1.012 186 T CA -0.023 62.035 62.100 -0.070 0.000 0.901 186 T CB -1.323 67.523 68.868 -0.036 0.000 1.070 186 T HN 0.339 nan 8.240 nan 0.000 0.561 187 T N 0.775 115.225 114.554 -0.173 0.000 3.107 187 T HA -0.255 4.111 4.350 0.028 0.000 0.431 187 T C -0.113 174.277 174.700 -0.518 0.000 0.773 187 T CA 0.413 62.261 62.100 -0.419 0.000 2.334 187 T CB -2.254 66.122 68.868 -0.821 0.000 1.592 187 T HN 0.688 nan 8.240 nan 0.000 0.542 188 N N 0.659 119.289 118.700 -0.118 0.000 2.509 188 N HA 0.442 5.199 4.740 0.028 0.000 0.287 188 N C 0.573 176.073 175.510 -0.018 0.000 1.121 188 N CA -0.888 52.115 53.050 -0.077 0.000 0.977 188 N CB 0.922 39.394 38.487 -0.025 0.000 1.167 188 N HN 0.461 nan 8.380 nan 0.000 0.476 189 I N 1.004 121.409 120.570 -0.274 0.000 2.648 189 I HA 0.054 4.240 4.170 0.028 0.000 0.284 189 I C 1.239 177.151 176.117 -0.342 0.000 1.153 189 I CA -0.011 60.772 61.300 -0.861 0.000 1.426 189 I CB 0.541 38.008 38.000 -0.889 0.000 1.381 189 I HN 0.446 nan 8.210 nan 0.000 0.571 190 G N 4.049 112.711 108.800 -0.230 0.000 2.371 190 G HA2 0.466 4.443 3.960 0.028 0.000 0.326 190 G HA3 0.466 4.443 3.960 0.028 0.000 0.326 190 G C -0.132 174.863 174.900 0.158 0.000 1.127 190 G CA -0.452 44.689 45.100 0.069 0.000 0.885 190 G HN 0.700 nan 8.290 nan 0.000 0.477 191 S N 1.623 117.472 115.700 0.248 0.000 2.661 191 S HA 0.530 5.016 4.470 0.028 0.000 0.265 191 S C 0.928 175.690 174.600 0.270 0.000 1.225 191 S CA -0.697 57.694 58.200 0.318 0.000 0.986 191 S CB 0.538 64.078 63.200 0.566 0.000 1.008 191 S HN 0.966 nan 8.310 nan 0.000 0.565 192 I N -0.910 119.756 120.570 0.160 0.000 3.112 192 I HA 0.193 4.379 4.170 0.028 0.000 0.284 192 I C 0.460 176.692 176.117 0.192 0.000 1.227 192 I CA -0.283 61.042 61.300 0.042 0.000 1.369 192 I CB 0.186 38.053 38.000 -0.222 0.000 1.376 192 I HN 0.800 nan 8.210 nan 0.000 0.608 193 H N 4.157 123.240 119.070 0.022 0.000 2.673 193 H HA 0.713 5.285 4.556 0.027 0.000 0.293 193 H C -1.025 174.277 175.328 -0.043 0.000 1.065 193 H CA -0.406 55.668 56.048 0.042 0.000 1.236 193 H CB 0.926 30.693 29.762 0.008 0.000 1.389 193 H HN 0.923 nan 8.280 nan 0.000 0.481 194 A N 4.086 126.799 122.820 -0.178 0.000 2.515 194 A HA 0.347 4.683 4.320 0.028 0.000 0.299 194 A C -1.499 175.988 177.584 -0.162 0.000 1.179 194 A CA -0.833 51.031 52.037 -0.288 0.000 0.656 194 A CB 1.031 19.836 19.000 -0.325 0.000 1.306 194 A HN 0.829 nan 8.150 nan 0.000 0.459 195 H N -0.800 118.285 119.070 0.026 0.000 2.505 195 H HA 0.361 4.934 4.556 0.028 0.000 0.351 195 H C 0.738 176.229 175.328 0.272 0.000 1.151 195 H CA 0.717 56.834 56.048 0.116 0.000 1.339 195 H CB 0.426 30.215 29.762 0.045 0.000 1.483 195 H HN 0.723 nan 8.280 nan 0.000 0.558 196 Y N 2.251 122.728 120.300 0.296 0.000 2.096 196 Y HA -0.390 4.175 4.550 0.025 0.000 0.278 196 Y C 2.412 178.430 175.900 0.196 0.000 1.192 196 Y CA 2.861 61.115 58.100 0.255 0.000 1.143 196 Y CB -0.622 37.926 38.460 0.147 0.000 0.963 196 Y HN 0.710 nan 8.280 nan 0.000 0.505 197 K N 0.270 120.700 120.400 0.050 0.000 2.113 197 K HA -0.206 4.130 4.320 0.028 0.000 0.208 197 K C 1.683 178.176 176.600 -0.178 0.000 1.047 197 K CA 2.051 58.271 56.287 -0.111 0.000 0.928 197 K CB -1.181 31.317 32.500 -0.003 0.000 0.716 197 K HN 0.662 nan 8.250 nan 0.000 0.446 198 D N -0.797 119.530 120.400 -0.122 0.000 2.178 198 D HA -0.033 4.624 4.640 0.028 0.000 0.202 198 D C 1.780 177.809 176.300 -0.452 0.000 0.974 198 D CA 0.951 54.793 54.000 -0.262 0.000 0.841 198 D CB -0.226 40.410 40.800 -0.273 0.000 0.953 198 D HN 0.514 nan 8.370 nan 0.000 0.478 199 F N 0.989 120.647 119.950 -0.487 0.000 2.113 199 F HA -0.144 4.402 4.527 0.032 0.000 0.297 199 F C 2.594 177.891 175.800 -0.839 0.000 1.103 199 F CA 0.514 58.035 58.000 -0.799 0.000 1.248 199 F CB -0.689 37.544 39.000 -1.279 0.000 0.999 199 F HN -0.198 nan 8.300 nan 0.000 0.475 200 V N 0.039 119.603 119.914 -0.584 0.000 2.287 200 V HA -0.288 3.849 4.120 0.028 0.000 0.248 200 V C 1.929 177.855 176.094 -0.280 0.000 1.053 200 V CA 2.089 64.145 62.300 -0.406 0.000 1.027 200 V CB -0.628 30.971 31.823 -0.373 0.000 0.646 200 V HN 0.349 nan 8.190 nan 0.000 0.447 201 E N -0.149 119.890 120.200 -0.268 0.000 2.427 201 E HA 0.139 4.505 4.350 0.028 0.000 0.196 201 E C 1.520 177.980 176.600 -0.233 0.000 1.028 201 E CA 0.538 56.813 56.400 -0.207 0.000 0.864 201 E CB -0.030 29.567 29.700 -0.172 0.000 0.813 201 E HN 0.679 nan 8.360 nan 0.000 0.514 202 G N 1.906 110.520 108.800 -0.310 0.000 2.225 202 G HA2 -0.280 3.696 3.960 0.028 0.000 0.264 202 G HA3 -0.280 3.696 3.960 0.028 0.000 0.264 202 G C -0.064 174.650 174.900 -0.310 0.000 1.060 202 G CA 0.238 45.134 45.100 -0.340 0.000 0.833 202 G HN 0.045 nan 8.290 nan 0.000 0.498 203 K N 0.288 120.502 120.400 -0.311 0.000 2.142 203 K HA 0.568 4.905 4.320 0.028 0.000 0.250 203 K C 1.166 177.598 176.600 -0.279 0.000 1.148 203 K CA 0.204 56.342 56.287 -0.249 0.000 1.040 203 K CB 0.755 33.129 32.500 -0.211 0.000 1.569 203 K HN 1.020 nan 8.250 nan 0.000 0.361 204 G N 0.223 108.875 108.800 -0.246 0.000 2.671 204 G HA2 0.528 4.505 3.960 0.028 0.000 0.275 204 G HA3 0.528 4.505 3.960 0.028 0.000 0.275 204 G C 0.870 175.679 174.900 -0.153 0.000 1.368 204 G CA -0.625 44.346 45.100 -0.216 0.000 1.044 204 G HN 0.594 nan 8.290 nan 0.000 0.543 205 I N -3.867 116.602 120.570 -0.169 0.000 4.032 205 I HA 0.476 4.662 4.170 0.028 0.000 0.313 205 I C -0.091 175.873 176.117 -0.254 0.000 1.272 205 I CA -0.316 60.834 61.300 -0.250 0.000 1.307 205 I CB 0.236 37.997 38.000 -0.397 0.000 1.155 205 I HN 0.042 nan 8.210 nan 0.000 0.431 206 F N 3.042 123.063 119.950 0.119 0.000 2.429 206 F HA 0.204 4.746 4.527 0.026 0.000 0.348 206 F C 1.279 177.262 175.800 0.306 0.000 1.109 206 F CA -0.012 58.122 58.000 0.223 0.000 1.232 206 F CB 0.340 39.572 39.000 0.386 0.000 1.157 206 F HN -0.053 nan 8.300 nan 0.000 0.564 207 D N 0.068 120.715 120.400 0.411 0.000 2.317 207 D HA 0.003 4.659 4.640 0.028 0.000 0.211 207 D C 0.406 176.866 176.300 0.268 0.000 0.966 207 D CA 0.867 55.046 54.000 0.298 0.000 0.876 207 D CB 0.209 41.127 40.800 0.197 0.000 0.927 207 D HN 0.429 nan 8.370 nan 0.000 0.519 208 S N -1.956 113.835 115.700 0.152 0.000 2.615 208 S HA 0.201 4.688 4.470 0.028 0.000 0.268 208 S C 0.515 174.650 174.600 -0.775 0.000 1.146 208 S CA -0.844 57.096 58.200 -0.433 0.000 0.818 208 S CB 1.847 64.934 63.200 -0.189 0.000 1.111 208 S HN -0.126 nan 8.310 nan 0.000 0.465 209 E N 0.524 119.879 120.200 -1.408 0.000 2.106 209 E HA -0.173 4.194 4.350 0.028 0.000 0.192 209 E C 1.276 177.742 176.600 -0.222 0.000 0.984 209 E CA 1.770 57.608 56.400 -0.937 0.000 0.806 209 E CB -0.252 28.883 29.700 -0.943 0.000 0.750 209 E HN 0.718 nan 8.360 nan 0.000 0.458 210 D N 0.217 120.498 120.400 -0.198 0.000 2.117 210 D HA -0.208 4.448 4.640 0.028 0.000 0.197 210 D C 1.892 178.189 176.300 -0.005 0.000 0.987 210 D CA 1.397 55.369 54.000 -0.047 0.000 0.829 210 D CB 0.000 40.790 40.800 -0.017 0.000 0.961 210 D HN 0.231 nan 8.370 nan 0.000 0.460 211 E N -1.297 118.917 120.200 0.023 0.000 2.077 211 E HA -0.182 4.184 4.350 0.028 0.000 0.193 211 E C 1.907 178.412 176.600 -0.158 0.000 0.989 211 E CA 0.731 57.199 56.400 0.114 0.000 0.800 211 E CB -0.269 29.624 29.700 0.321 0.000 0.746 211 E HN 0.418 nan 8.360 nan 0.000 0.452 212 F N 1.184 120.826 119.950 -0.513 0.000 2.102 212 F HA -0.180 4.362 4.527 0.024 0.000 0.298 212 F C 1.762 177.329 175.800 -0.389 0.000 1.105 212 F CA 1.402 58.740 58.000 -1.103 0.000 1.239 212 F CB -0.345 38.308 39.000 -0.578 0.000 0.991 212 F HN -0.023 nan 8.300 nan 0.000 0.474 213 L N 0.054 120.971 121.223 -0.509 0.000 2.056 213 L HA -0.162 4.194 4.340 0.028 0.000 0.207 213 L C 2.235 178.938 176.870 -0.278 0.000 1.078 213 L CA 1.754 56.296 54.840 -0.497 0.000 0.749 213 L CB -0.854 41.131 42.059 -0.123 0.000 0.901 213 L HN 0.169 nan 8.230 nan 0.000 0.433 214 D N -0.780 119.539 120.400 -0.135 0.000 2.117 214 D HA -0.272 4.385 4.640 0.028 0.000 0.197 214 D C 2.056 178.297 176.300 -0.098 0.000 0.987 214 D CA 1.162 55.163 54.000 0.002 0.000 0.829 214 D CB -0.064 40.852 40.800 0.193 0.000 0.961 214 D HN 0.255 nan 8.370 nan 0.000 0.460 215 Y N -0.538 119.436 120.300 -0.543 0.000 2.081 215 Y HA -0.221 4.345 4.550 0.026 0.000 0.280 215 Y C 1.764 177.327 175.900 -0.561 0.000 1.163 215 Y CA 1.978 59.584 58.100 -0.824 0.000 1.135 215 Y CB -0.578 37.307 38.460 -0.958 0.000 0.970 215 Y HN 0.105 nan 8.280 nan 0.000 0.498 216 W N 0.129 121.300 121.300 -0.214 0.000 2.519 216 W HA 0.019 4.700 4.660 0.036 0.000 0.266 216 W C 2.327 178.701 176.519 -0.243 0.000 1.253 216 W CA 0.747 57.922 57.345 -0.283 0.000 1.274 216 W CB -0.087 29.131 29.460 -0.403 0.000 1.114 216 W HN -0.113 nan 8.180 nan 0.000 0.596 217 R N 0.024 120.487 120.500 -0.062 0.000 2.235 217 R HA -0.017 4.339 4.340 0.028 0.000 0.213 217 R C 0.920 177.203 176.300 -0.028 0.000 1.059 217 R CA 0.804 56.883 56.100 -0.035 0.000 0.997 217 R CB -0.213 30.063 30.300 -0.041 0.000 0.884 217 R HN 0.188 nan 8.270 nan 0.000 0.462 218 N N -0.588 118.062 118.700 -0.083 0.000 2.197 218 N HA -0.028 4.729 4.740 0.028 0.000 0.228 218 N C -1.013 174.231 175.510 -0.443 0.000 1.212 218 N CA -0.101 52.854 53.050 -0.158 0.000 0.883 218 N CB 0.706 39.152 38.487 -0.069 0.000 1.107 218 N HN 0.092 nan 8.380 nan 0.000 0.519 219 Y N 2.823 122.754 120.300 -0.616 0.000 2.402 219 Y HA 0.045 4.612 4.550 0.028 0.000 0.333 219 Y C 0.606 176.149 175.900 -0.594 0.000 1.076 219 Y CA 0.025 57.583 58.100 -0.904 0.000 1.299 219 Y CB 0.460 38.329 38.460 -0.984 0.000 1.197 219 Y HN -0.066 nan 8.280 nan 0.000 0.517 220 E N 5.271 124.960 120.200 -0.852 0.000 2.349 220 E HA 0.145 4.512 4.350 0.028 0.000 0.262 220 E C 0.608 177.002 176.600 -0.344 0.000 1.088 220 E CA -0.363 55.755 56.400 -0.470 0.000 0.899 220 E CB 0.902 30.325 29.700 -0.462 0.000 1.044 220 E HN 0.797 nan 8.360 nan 0.000 0.420 221 R N -0.069 120.398 120.500 -0.055 0.000 2.236 221 R HA -0.002 4.355 4.340 0.028 0.000 0.208 221 R C 0.961 177.286 176.300 0.041 0.000 1.036 221 R CA 0.841 57.017 56.100 0.127 0.000 1.001 221 R CB 0.035 30.409 30.300 0.123 0.000 0.896 221 R HN 0.585 nan 8.270 nan 0.000 0.464 222 T N -4.913 109.590 114.554 -0.085 0.000 2.883 222 T HA 0.275 4.642 4.350 0.028 0.000 0.296 222 T C 0.744 175.359 174.700 -0.140 0.000 1.117 222 T CA -0.875 61.183 62.100 -0.070 0.000 1.006 222 T CB 2.005 70.845 68.868 -0.046 0.000 1.191 222 T HN -0.220 nan 8.240 nan 0.000 0.508 223 S N 0.357 116.002 115.700 -0.092 0.000 2.382 223 S HA -0.087 4.400 4.470 0.028 0.000 0.228 223 S C 2.795 177.330 174.600 -0.110 0.000 1.027 223 S CA 1.993 60.131 58.200 -0.104 0.000 0.991 223 S CB -0.903 62.267 63.200 -0.050 0.000 0.823 223 S HN 0.915 nan 8.310 nan 0.000 0.469 224 Q N 0.845 120.594 119.800 -0.084 0.000 2.061 224 Q HA -0.026 4.331 4.340 0.028 0.000 0.204 224 Q C 2.566 178.503 176.000 -0.104 0.000 0.984 224 Q CA 2.063 57.821 55.803 -0.076 0.000 0.846 224 Q CB -1.855 26.850 28.738 -0.055 0.000 0.902 224 Q HN 0.669 nan 8.270 nan 0.000 0.421 225 L N 0.537 121.680 121.223 -0.133 0.000 2.056 225 L HA -0.022 4.335 4.340 0.028 0.000 0.207 225 L C 2.701 179.421 176.870 -0.251 0.000 1.078 225 L CA 2.407 57.145 54.840 -0.170 0.000 0.749 225 L CB -1.332 40.620 42.059 -0.179 0.000 0.901 225 L HN 0.630 nan 8.230 nan 0.000 0.433 226 R N -0.301 120.010 120.500 -0.315 0.000 2.115 226 R HA -0.087 4.270 4.340 0.028 0.000 0.230 226 R C 2.049 178.190 176.300 -0.266 0.000 1.111 226 R CA 1.129 56.977 56.100 -0.421 0.000 0.976 226 R CB -0.366 29.624 30.300 -0.516 0.000 0.870 226 R HN 0.685 nan 8.270 nan 0.000 0.445 227 N N 0.960 119.559 118.700 -0.168 0.000 2.585 227 N HA -0.107 4.649 4.740 0.028 0.000 0.188 227 N C -0.058 175.411 175.510 -0.068 0.000 1.102 227 N CA 0.929 53.921 53.050 -0.097 0.000 0.920 227 N CB 0.137 38.585 38.487 -0.064 0.000 0.963 227 N HN 0.208 nan 8.380 nan 0.000 0.447 228 D N -0.609 119.738 120.400 -0.088 0.000 2.440 228 D HA 0.116 4.773 4.640 0.028 0.000 0.216 228 D C 1.042 177.322 176.300 -0.033 0.000 1.150 228 D CA 0.196 54.170 54.000 -0.043 0.000 0.832 228 D CB 1.013 41.789 40.800 -0.039 0.000 0.992 228 D HN 0.229 nan 8.370 nan 0.000 0.502 229 K N -0.492 119.844 120.400 -0.106 0.000 2.788 229 K HA 0.133 4.469 4.320 0.028 0.000 0.247 229 K C -1.088 175.471 176.600 -0.069 0.000 1.667 229 K CA -0.132 56.064 56.287 -0.151 0.000 0.923 229 K CB 1.055 33.281 32.500 -0.457 0.000 2.066 229 K HN 0.004 nan 8.250 nan 0.000 0.357 230 Y N -1.197 118.912 120.300 -0.318 0.000 2.565 230 Y HA 0.494 5.060 4.550 0.027 0.000 0.330 230 Y C -0.678 175.074 175.900 -0.246 0.000 1.150 230 Y CA -1.033 56.941 58.100 -0.209 0.000 1.055 230 Y CB 0.847 39.213 38.460 -0.156 0.000 1.337 230 Y HN 0.107 nan 8.280 nan 0.000 0.457 231 N N 1.243 120.006 118.700 0.105 0.000 2.181 231 N HA 0.084 4.841 4.740 0.028 0.000 0.207 231 N C -1.019 174.658 175.510 0.278 0.000 1.182 231 N CA 0.336 53.429 53.050 0.072 0.000 0.893 231 N CB 0.494 38.998 38.487 0.027 0.000 1.032 231 N HN 0.904 nan 8.380 nan 0.000 0.513 232 N N -1.102 117.815 118.700 0.361 0.000 3.277 232 N HA 0.117 4.874 4.740 0.028 0.000 0.278 232 N C 0.260 175.974 175.510 0.341 0.000 1.544 232 N CA -0.685 52.557 53.050 0.320 0.000 0.869 232 N CB 0.488 39.069 38.487 0.156 0.000 1.584 232 N HN -0.271 nan 8.380 nan 0.000 0.564 233 I N 0.151 120.779 120.570 0.096 0.000 2.315 233 I HA -0.043 4.143 4.170 0.028 0.000 0.248 233 I C 1.535 177.748 176.117 0.160 0.000 1.117 233 I CA 1.545 62.879 61.300 0.058 0.000 1.404 233 I CB -0.570 37.267 38.000 -0.272 0.000 1.071 233 I HN 0.623 nan 8.210 nan 0.000 0.419 234 S N 0.302 116.061 115.700 0.099 0.000 2.368 234 S HA -0.189 4.298 4.470 0.028 0.000 0.225 234 S C 1.827 176.497 174.600 0.117 0.000 1.030 234 S CA 1.564 59.816 58.200 0.088 0.000 0.999 234 S CB -0.362 62.871 63.200 0.055 0.000 0.844 234 S HN 0.566 nan 8.310 nan 0.000 0.459 235 E N -0.278 120.015 120.200 0.154 0.000 2.152 235 E HA -0.140 4.227 4.350 0.028 0.000 0.192 235 E C 1.792 178.501 176.600 0.182 0.000 0.983 235 E CA 0.917 57.422 56.400 0.175 0.000 0.818 235 E CB -0.198 29.620 29.700 0.196 0.000 0.758 235 E HN 0.696 nan 8.360 nan 0.000 0.467 236 Y N 1.830 122.110 120.300 -0.034 0.000 2.200 236 Y HA -0.114 4.454 4.550 0.029 0.000 0.290 236 Y C 2.031 177.945 175.900 0.024 0.000 1.137 236 Y CA 1.384 59.257 58.100 -0.379 0.000 1.163 236 Y CB 0.040 38.135 38.460 -0.608 0.000 0.988 236 Y HN -0.205 nan 8.280 nan 0.000 0.518 237 R N 0.276 120.755 120.500 -0.035 0.000 2.120 237 R HA -0.174 4.183 4.340 0.028 0.000 0.234 237 R C 2.287 178.566 176.300 -0.035 0.000 1.123 237 R CA 1.327 57.375 56.100 -0.088 0.000 0.975 237 R CB -0.483 29.854 30.300 0.062 0.000 0.866 237 R HN 0.483 nan 8.270 nan 0.000 0.446 238 N N 0.080 118.812 118.700 0.053 0.000 2.171 238 N HA -0.187 4.569 4.740 0.028 0.000 0.184 238 N C 1.636 177.245 175.510 0.165 0.000 1.021 238 N CA 0.945 54.073 53.050 0.130 0.000 0.854 238 N CB -0.070 38.491 38.487 0.125 0.000 0.994 238 N HN 0.260 nan 8.380 nan 0.000 0.426 239 W N 1.987 123.238 121.300 -0.082 0.000 2.342 239 W HA -0.110 4.568 4.660 0.030 0.000 0.297 239 W C 1.934 178.352 176.519 -0.168 0.000 1.213 239 W CA 0.833 58.125 57.345 -0.088 0.000 1.251 239 W CB -0.222 29.213 29.460 -0.042 0.000 1.136 239 W HN 0.013 nan 8.180 nan 0.000 0.526 240 I N 0.074 120.488 120.570 -0.261 0.000 2.142 240 I HA -0.301 3.885 4.170 0.028 0.000 0.240 240 I C 2.327 178.274 176.117 -0.284 0.000 1.078 240 I CA 1.829 62.882 61.300 -0.412 0.000 1.343 240 I CB -1.921 35.871 38.000 -0.346 0.000 1.046 240 I HN 0.158 nan 8.210 nan 0.000 0.405 241 Y N 2.630 122.803 120.300 -0.211 0.000 2.207 241 Y HA -0.202 4.364 4.550 0.027 0.000 0.287 241 Y C 2.581 178.386 175.900 -0.159 0.000 1.156 241 Y CA 1.621 59.632 58.100 -0.148 0.000 1.182 241 Y CB -0.409 37.997 38.460 -0.090 0.000 0.979 241 Y HN 0.062 nan 8.280 nan 0.000 0.521 242 R N 0.225 120.464 120.500 -0.434 0.000 2.328 242 R HA 0.064 4.420 4.340 0.028 0.000 0.207 242 R C 1.178 177.203 176.300 -0.458 0.000 1.056 242 R CA 0.809 56.631 56.100 -0.464 0.000 1.016 242 R CB -0.480 29.708 30.300 -0.188 0.000 0.872 242 R HN 0.606 nan 8.270 nan 0.000 0.471 243 G N 1.519 110.018 108.800 -0.501 0.000 2.167 243 G HA2 -0.290 3.687 3.960 0.028 0.000 0.194 243 G HA3 -0.290 3.687 3.960 0.028 0.000 0.194 243 G C -0.148 174.413 174.900 -0.566 0.000 1.027 243 G CA -0.180 44.650 45.100 -0.450 0.000 0.717 243 G HN 0.352 nan 8.290 nan 0.000 0.501 244 R N -1.452 118.457 120.500 -0.984 0.000 3.332 244 R HA -0.211 4.146 4.340 0.028 0.000 0.263 244 R C 0.649 176.457 176.300 -0.820 0.000 1.053 244 R CA 1.889 57.028 56.100 -1.601 0.000 0.705 244 R CB -1.813 27.885 30.300 -1.004 0.000 1.166 244 R HN 1.182 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.031 120.400 -0.615 0.000 2.780 245 K HA 0.000 4.337 4.320 0.028 0.000 0.191 245 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 245 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543