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 1eo4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY 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 0.000 174.466 174.600 -0.223 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 L N 1.370 122.272 121.223 -0.535 0.000 2.046 3 L HA 0.195 4.551 4.340 0.026 0.000 0.208 3 L C 2.602 179.281 176.870 -0.320 0.000 1.077 3 L CA 2.231 56.574 54.840 -0.828 0.000 0.747 3 L CB -0.724 40.955 42.059 -0.634 0.000 0.896 3 L HN 0.852 nan 8.230 nan 0.000 0.432 4 R N -0.535 119.856 120.500 -0.181 0.000 2.073 4 R HA -0.153 4.203 4.340 0.026 0.000 0.234 4 R C 2.422 178.520 176.300 -0.336 0.000 1.134 4 R CA 1.724 57.599 56.100 -0.376 0.000 0.952 4 R CB -0.355 29.624 30.300 -0.534 0.000 0.850 4 R HN 0.696 nan 8.270 nan 0.000 0.433 5 S N 0.063 115.629 115.700 -0.222 0.000 2.383 5 S HA -0.103 4.383 4.470 0.026 0.000 0.227 5 S C 1.383 175.895 174.600 -0.146 0.000 1.026 5 S CA 1.317 59.413 58.200 -0.172 0.000 0.981 5 S CB -0.141 63.002 63.200 -0.095 0.000 0.818 5 S HN 0.300 nan 8.310 nan 0.000 0.472 6 D N 1.085 121.418 120.400 -0.113 0.000 2.183 6 D HA 0.082 4.738 4.640 0.026 0.000 0.203 6 D C 1.778 178.014 176.300 -0.106 0.000 0.969 6 D CA 0.433 54.401 54.000 -0.053 0.000 0.842 6 D CB -0.356 40.489 40.800 0.074 0.000 0.957 6 D HN 0.324 nan 8.370 nan 0.000 0.484 7 L N 0.630 121.752 121.223 -0.168 0.000 2.044 7 L HA 0.008 4.364 4.340 0.026 0.000 0.205 7 L C 2.052 178.769 176.870 -0.255 0.000 1.075 7 L CA 1.229 55.961 54.840 -0.180 0.000 0.747 7 L CB -0.470 41.492 42.059 -0.162 0.000 0.903 7 L HN -0.022 nan 8.230 nan 0.000 0.435 8 I N -0.101 120.262 120.570 -0.346 0.000 2.208 8 I HA -0.326 3.860 4.170 0.026 0.000 0.245 8 I C 2.055 177.807 176.117 -0.609 0.000 1.097 8 I CA 1.171 62.150 61.300 -0.535 0.000 1.363 8 I CB -0.555 37.123 38.000 -0.536 0.000 1.051 8 I HN 0.387 nan 8.210 nan 0.000 0.413 9 N N 1.258 119.767 118.700 -0.318 0.000 2.106 9 N HA -0.125 4.631 4.740 0.026 0.000 0.188 9 N C 1.954 177.426 175.510 -0.062 0.000 1.029 9 N CA 1.698 54.668 53.050 -0.135 0.000 0.848 9 N CB -0.507 37.951 38.487 -0.049 0.000 1.007 9 N HN 0.342 nan 8.380 nan 0.000 0.423 10 A N 1.442 124.214 122.820 -0.080 0.000 1.908 10 A HA -0.089 4.247 4.320 0.026 0.000 0.218 10 A C 2.429 179.997 177.584 -0.026 0.000 1.181 10 A CA 1.041 53.054 52.037 -0.040 0.000 0.627 10 A CB -0.831 18.134 19.000 -0.058 0.000 0.818 10 A HN 0.215 nan 8.150 nan 0.000 0.445 11 L N -1.866 119.302 121.223 -0.091 0.000 1.994 11 L HA -0.224 4.132 4.340 0.026 0.000 0.208 11 L C 2.665 179.610 176.870 0.124 0.000 1.071 11 L CA 1.532 56.351 54.840 -0.035 0.000 0.745 11 L CB -0.784 41.178 42.059 -0.161 0.000 0.892 11 L HN 0.420 nan 8.230 nan 0.000 0.431 12 Y N 0.482 120.786 120.300 0.007 0.000 2.128 12 Y HA -0.285 4.280 4.550 0.025 0.000 0.284 12 Y C 2.557 178.486 175.900 0.047 0.000 1.154 12 Y CA 0.968 59.083 58.100 0.024 0.000 1.149 12 Y CB -1.004 37.464 38.460 0.013 0.000 0.976 12 Y HN 0.282 nan 8.280 nan 0.000 0.505 13 D N -0.369 120.155 120.400 0.207 0.000 2.097 13 D HA -0.150 4.506 4.640 0.026 0.000 0.195 13 D C 2.150 178.540 176.300 0.150 0.000 0.989 13 D CA 1.429 55.509 54.000 0.134 0.000 0.827 13 D CB -0.316 40.539 40.800 0.092 0.000 0.966 13 D HN 0.308 nan 8.370 nan 0.000 0.456 14 E N 0.719 121.029 120.200 0.184 0.000 2.077 14 E HA -0.180 4.185 4.350 0.026 0.000 0.193 14 E C 1.716 178.600 176.600 0.474 0.000 0.989 14 E CA 1.108 57.678 56.400 0.282 0.000 0.800 14 E CB -0.249 29.493 29.700 0.070 0.000 0.746 14 E HN 0.099 nan 8.360 nan 0.000 0.452 15 N N -0.626 118.327 118.700 0.422 0.000 2.166 15 N HA -0.159 4.597 4.740 0.026 0.000 0.186 15 N C 1.609 177.231 175.510 0.186 0.000 1.019 15 N CA 1.294 54.556 53.050 0.353 0.000 0.856 15 N CB 0.044 38.676 38.487 0.241 0.000 0.993 15 N HN 0.121 nan 8.380 nan 0.000 0.426 16 Q N -0.293 119.586 119.800 0.130 0.000 2.172 16 Q HA -0.011 4.344 4.340 0.026 0.000 0.200 16 Q C 1.872 177.868 176.000 -0.006 0.000 0.964 16 Q CA 0.816 56.646 55.803 0.045 0.000 0.855 16 Q CB 0.050 28.802 28.738 0.024 0.000 0.918 16 Q HN 0.267 nan 8.270 nan 0.000 0.444 17 K N -0.663 119.710 120.400 -0.045 0.000 2.243 17 K HA 0.052 4.388 4.320 0.026 0.000 0.201 17 K C 0.133 176.427 176.600 -0.510 0.000 1.051 17 K CA 0.538 56.618 56.287 -0.346 0.000 0.970 17 K CB 0.134 32.293 32.500 -0.567 0.000 0.755 17 K HN 0.242 nan 8.250 nan 0.000 0.465 18 Y N 0.002 120.429 120.300 0.211 0.000 2.477 18 Y HA 0.479 5.045 4.550 0.026 0.000 0.347 18 Y C -0.582 175.417 175.900 0.165 0.000 0.981 18 Y CA -1.841 56.399 58.100 0.233 0.000 1.033 18 Y CB 1.698 40.377 38.460 0.364 0.000 1.245 18 Y HN -0.082 nan 8.280 nan 0.000 0.455 19 D N 2.360 122.937 120.400 0.297 0.000 2.462 19 D HA 0.303 4.959 4.640 0.026 0.000 0.245 19 D C -0.723 175.703 176.300 0.210 0.000 1.122 19 D CA -0.309 53.827 54.000 0.227 0.000 0.864 19 D CB 1.903 42.840 40.800 0.228 0.000 1.098 19 D HN 0.405 nan 8.370 nan 0.000 0.541 20 V N 0.514 120.510 119.914 0.136 0.000 2.585 20 V HA 0.128 4.264 4.120 0.026 0.000 0.296 20 V C 1.318 177.484 176.094 0.120 0.000 1.035 20 V CA -0.413 61.953 62.300 0.110 0.000 1.084 20 V CB 0.433 32.264 31.823 0.012 0.000 0.953 20 V HN 0.782 nan 8.190 nan 0.000 0.483 21 C N 1.464 120.792 119.300 0.047 0.000 3.882 21 C HA 0.830 5.306 4.460 0.026 0.000 0.340 21 C C 0.850 175.818 174.990 -0.036 0.000 1.563 21 C CA 0.133 59.133 59.018 -0.030 0.000 1.870 21 C CB -0.655 27.041 27.740 -0.072 0.000 2.795 21 C HN 1.585 nan 8.230 nan 0.000 0.692 22 G N 1.164 109.969 108.800 0.008 0.000 2.441 22 G HA2 0.534 4.509 3.960 0.026 0.000 0.294 22 G HA3 0.534 4.509 3.960 0.026 0.000 0.294 22 G C -1.525 173.415 174.900 0.065 0.000 1.393 22 G CA -0.365 44.758 45.100 0.037 0.000 0.796 22 G HN 0.819 nan 8.290 nan 0.000 0.494 23 I N -1.201 119.435 120.570 0.109 0.000 2.392 23 I HA 0.832 5.018 4.170 0.026 0.000 0.295 23 I C -0.530 175.691 176.117 0.175 0.000 0.985 23 I CA -1.037 60.323 61.300 0.101 0.000 1.221 23 I CB 1.922 39.953 38.000 0.052 0.000 1.366 23 I HN 0.518 nan 8.210 nan 0.000 0.467 24 I N 4.757 125.402 120.570 0.125 0.000 2.569 24 I HA 0.468 4.654 4.170 0.026 0.000 0.296 24 I C 0.162 176.348 176.117 0.115 0.000 1.028 24 I CA -0.247 61.138 61.300 0.141 0.000 1.082 24 I CB 2.022 40.077 38.000 0.091 0.000 1.264 24 I HN 0.935 nan 8.210 nan 0.000 0.429 25 S N 5.170 120.961 115.700 0.151 0.000 2.687 25 S HA 0.542 5.028 4.470 0.026 0.000 0.283 25 S C 0.983 175.627 174.600 0.072 0.000 1.170 25 S CA -0.198 58.065 58.200 0.104 0.000 1.008 25 S CB 1.713 65.007 63.200 0.156 0.000 1.026 25 S HN 0.793 nan 8.310 nan 0.000 0.541 26 A N 0.166 123.015 122.820 0.048 0.000 2.125 26 A HA -0.030 4.306 4.320 0.026 0.000 0.219 26 A C 1.537 179.144 177.584 0.039 0.000 1.156 26 A CA 1.333 53.391 52.037 0.036 0.000 0.671 26 A CB -0.810 18.205 19.000 0.024 0.000 0.794 26 A HN 0.838 nan 8.150 nan 0.000 0.459 27 E N -1.646 118.584 120.200 0.050 0.000 2.489 27 E HA 0.322 4.687 4.350 0.026 0.000 0.193 27 E C 1.297 177.925 176.600 0.046 0.000 1.057 27 E CA 0.718 57.145 56.400 0.045 0.000 0.866 27 E CB 0.023 29.753 29.700 0.050 0.000 0.916 27 E HN 0.684 nan 8.360 nan 0.000 0.500 28 G N 0.949 109.782 108.800 0.056 0.000 2.195 28 G HA2 -0.352 3.624 3.960 0.026 0.000 0.246 28 G HA3 -0.352 3.624 3.960 0.026 0.000 0.246 28 G C 0.369 175.300 174.900 0.051 0.000 0.984 28 G CA 0.192 45.322 45.100 0.049 0.000 0.633 28 G HN 0.251 nan 8.290 nan 0.000 0.525 29 K N 0.674 121.113 120.400 0.064 0.000 2.322 29 K HA 0.610 4.946 4.320 0.026 0.000 0.283 29 K C -0.012 176.618 176.600 0.050 0.000 1.042 29 K CA -0.449 55.844 56.287 0.011 0.000 0.958 29 K CB 0.210 32.706 32.500 -0.007 0.000 0.984 29 K HN 0.266 nan 8.250 nan 0.000 0.473 30 I N 4.779 125.319 120.570 -0.049 0.000 2.404 30 I HA 0.216 4.402 4.170 0.026 0.000 0.293 30 I C -1.034 175.035 176.117 -0.079 0.000 0.992 30 I CA -1.020 60.317 61.300 0.062 0.000 1.149 30 I CB 1.072 39.133 38.000 0.102 0.000 1.315 30 I HN 0.487 nan 8.210 nan 0.000 0.446 31 Y N 6.344 126.693 120.300 0.080 0.000 2.328 31 Y HA 0.457 5.025 4.550 0.029 0.000 0.337 31 Y C -2.264 173.681 175.900 0.074 0.000 1.008 31 Y CA -2.865 55.279 58.100 0.073 0.000 1.129 31 Y CB 0.563 39.041 38.460 0.030 0.000 1.185 31 Y HN 0.356 nan 8.280 nan 0.000 0.476 32 P HA 0.140 nan 4.420 nan 0.000 0.274 32 P C -0.588 176.751 177.300 0.064 0.000 1.260 32 P CA -0.314 62.854 63.100 0.112 0.000 0.793 32 P CB 0.768 32.547 31.700 0.131 0.000 1.048 33 L N -0.312 120.910 121.223 -0.002 0.000 2.375 33 L HA 0.598 4.953 4.340 0.026 0.000 0.268 33 L C 1.181 178.020 176.870 -0.051 0.000 1.058 33 L CA -0.588 54.228 54.840 -0.039 0.000 0.803 33 L CB 0.839 42.851 42.059 -0.077 0.000 1.212 33 L HN 0.417 nan 8.230 nan 0.000 0.451 34 G N -0.726 108.034 108.800 -0.066 0.000 2.522 34 G HA2 0.465 4.441 3.960 0.026 0.000 0.304 34 G HA3 0.465 4.441 3.960 0.026 0.000 0.304 34 G C 0.243 175.087 174.900 -0.094 0.000 1.210 34 G CA 0.159 45.221 45.100 -0.063 0.000 0.960 34 G HN 0.776 nan 8.290 nan 0.000 0.497 35 S N -0.246 115.414 115.700 -0.066 0.000 2.561 35 S HA 0.326 4.812 4.470 0.026 0.000 0.245 35 S C 0.526 175.110 174.600 -0.026 0.000 1.001 35 S CA -0.370 57.800 58.200 -0.050 0.000 1.002 35 S CB -0.351 62.850 63.200 0.000 0.000 0.805 35 S HN 0.684 nan 8.310 nan 0.000 0.458 36 D N -1.190 119.170 120.400 -0.066 0.000 2.299 36 D HA 0.255 4.911 4.640 0.026 0.000 0.243 36 D C 0.166 176.447 176.300 -0.031 0.000 0.982 36 D CA -0.394 53.586 54.000 -0.032 0.000 0.924 36 D CB 0.913 41.684 40.800 -0.049 0.000 1.238 36 D HN -0.114 nan 8.370 nan 0.000 0.484 37 T N 0.307 114.906 114.554 0.075 0.000 2.720 37 T HA -0.189 4.177 4.350 0.026 0.000 0.268 37 T C 2.161 176.876 174.700 0.025 0.000 1.037 37 T CA 2.816 65.001 62.100 0.141 0.000 1.144 37 T CB -0.428 68.570 68.868 0.217 0.000 0.864 37 T HN 0.681 nan 8.240 nan 0.000 0.444 38 K N 0.934 121.336 120.400 0.002 0.000 2.113 38 K HA -0.079 4.257 4.320 0.026 0.000 0.208 38 K C 2.450 179.013 176.600 -0.061 0.000 1.047 38 K CA 1.711 57.991 56.287 -0.013 0.000 0.928 38 K CB -1.347 31.146 32.500 -0.012 0.000 0.716 38 K HN 0.355 nan 8.250 nan 0.000 0.446 39 V N 0.663 120.513 119.914 -0.106 0.000 2.302 39 V HA -0.123 4.013 4.120 0.026 0.000 0.243 39 V C 2.443 178.371 176.094 -0.277 0.000 1.036 39 V CA 1.060 63.266 62.300 -0.156 0.000 1.020 39 V CB -0.238 31.495 31.823 -0.150 0.000 0.657 39 V HN 0.446 nan 8.190 nan 0.000 0.453 40 L N 1.121 122.094 121.223 -0.417 0.000 2.083 40 L HA -0.135 4.221 4.340 0.026 0.000 0.209 40 L C 2.807 179.233 176.870 -0.741 0.000 1.083 40 L CA 2.534 56.873 54.840 -0.835 0.000 0.752 40 L CB -1.808 39.540 42.059 -1.185 0.000 0.899 40 L HN 0.618 nan 8.230 nan 0.000 0.433 41 S N -1.709 113.844 115.700 -0.246 0.000 2.370 41 S HA -0.208 4.278 4.470 0.026 0.000 0.226 41 S C 1.977 176.553 174.600 -0.039 0.000 1.033 41 S CA 1.806 60.002 58.200 -0.005 0.000 1.011 41 S CB -0.963 62.296 63.200 0.099 0.000 0.852 41 S HN 0.402 nan 8.310 nan 0.000 0.457 42 T N 2.993 117.495 114.554 -0.086 0.000 2.746 42 T HA 0.033 4.399 4.350 0.026 0.000 0.267 42 T C 1.771 176.426 174.700 -0.075 0.000 1.039 42 T CA 1.477 63.545 62.100 -0.053 0.000 1.142 42 T CB -0.375 68.458 68.868 -0.058 0.000 0.866 42 T HN 0.311 nan 8.240 nan 0.000 0.444 43 I N 0.618 121.064 120.570 -0.207 0.000 2.202 43 I HA -0.053 4.133 4.170 0.026 0.000 0.242 43 I C 2.135 178.196 176.117 -0.094 0.000 1.091 43 I CA 1.278 62.462 61.300 -0.193 0.000 1.368 43 I CB -1.432 36.352 38.000 -0.360 0.000 1.058 43 I HN 0.170 nan 8.210 nan 0.000 0.410 44 F N 1.511 121.311 119.950 -0.249 0.000 2.161 44 F HA -0.192 4.354 4.527 0.032 0.000 0.300 44 F C 2.673 178.359 175.800 -0.191 0.000 1.089 44 F CA 1.401 59.108 58.000 -0.489 0.000 1.282 44 F CB -1.096 37.385 39.000 -0.864 0.000 1.010 44 F HN 0.268 nan 8.300 nan 0.000 0.485 45 E N 0.503 120.794 120.200 0.153 0.000 2.072 45 E HA -0.157 4.209 4.350 0.026 0.000 0.191 45 E C 2.155 178.900 176.600 0.241 0.000 0.985 45 E CA 0.965 57.505 56.400 0.234 0.000 0.801 45 E CB -0.243 29.586 29.700 0.215 0.000 0.750 45 E HN 0.396 nan 8.360 nan 0.000 0.452 46 L N 0.075 121.404 121.223 0.178 0.000 2.141 46 L HA -0.080 4.276 4.340 0.026 0.000 0.209 46 L C 2.364 179.342 176.870 0.181 0.000 1.094 46 L CA 0.663 55.599 54.840 0.161 0.000 0.763 46 L CB -0.404 41.718 42.059 0.104 0.000 0.908 46 L HN 0.227 nan 8.230 nan 0.000 0.437 47 F N 0.645 120.620 119.950 0.041 0.000 2.186 47 F HA -0.185 4.356 4.527 0.023 0.000 0.299 47 F C 2.535 178.365 175.800 0.049 0.000 1.090 47 F CA 1.540 59.561 58.000 0.035 0.000 1.307 47 F CB -0.083 38.941 39.000 0.039 0.000 1.019 47 F HN -0.072 nan 8.300 nan 0.000 0.489 48 S N 0.410 116.218 115.700 0.179 0.000 2.428 48 S HA -0.110 4.376 4.470 0.026 0.000 0.230 48 S C 1.863 176.390 174.600 -0.121 0.000 1.014 48 S CA 0.829 59.063 58.200 0.056 0.000 0.957 48 S CB -0.273 63.043 63.200 0.194 0.000 0.784 48 S HN 0.382 nan 8.310 nan 0.000 0.499 49 R N 1.623 122.111 120.500 -0.020 0.000 2.097 49 R HA -0.107 4.249 4.340 0.026 0.000 0.236 49 R C -0.569 175.669 176.300 -0.103 0.000 1.135 49 R CA 1.839 57.919 56.100 -0.034 0.000 0.934 49 R CB -1.900 28.535 30.300 0.224 0.000 0.846 49 R HN 0.392 nan 8.270 nan 0.000 0.431 50 P HA -0.112 nan 4.420 nan 0.000 0.220 50 P C 1.082 178.304 177.300 -0.130 0.000 1.148 50 P CA 1.260 64.303 63.100 -0.095 0.000 0.803 50 P CB -0.035 31.604 31.700 -0.102 0.000 0.782 51 I N -0.410 120.053 120.570 -0.179 0.000 2.353 51 I HA -0.118 4.067 4.170 0.026 0.000 0.248 51 I C 2.664 178.686 176.117 -0.158 0.000 1.119 51 I CA 0.562 61.765 61.300 -0.162 0.000 1.417 51 I CB -1.555 36.336 38.000 -0.181 0.000 1.078 51 I HN -0.078 nan 8.210 nan 0.000 0.421 52 I N 1.139 121.568 120.570 -0.235 0.000 2.226 52 I HA -0.317 3.868 4.170 0.026 0.000 0.245 52 I C 2.338 178.347 176.117 -0.180 0.000 1.100 52 I CA 1.661 62.794 61.300 -0.279 0.000 1.374 52 I CB -0.495 37.142 38.000 -0.606 0.000 1.057 52 I HN 0.290 nan 8.210 nan 0.000 0.413 53 N N 0.981 119.594 118.700 -0.146 0.000 2.188 53 N HA -0.217 4.539 4.740 0.026 0.000 0.184 53 N C 1.860 177.351 175.510 -0.032 0.000 1.018 53 N CA 1.212 54.230 53.050 -0.054 0.000 0.858 53 N CB 0.003 38.480 38.487 -0.017 0.000 0.989 53 N HN 0.160 nan 8.380 nan 0.000 0.426 54 K N 0.264 120.636 120.400 -0.046 0.000 1.973 54 K HA -0.104 4.232 4.320 0.026 0.000 0.212 54 K C 1.634 178.237 176.600 0.004 0.000 1.047 54 K CA 1.350 57.622 56.287 -0.024 0.000 0.937 54 K CB -0.132 32.345 32.500 -0.038 0.000 0.721 54 K HN 0.142 nan 8.250 nan 0.000 0.440 55 I N 1.505 122.075 120.570 -0.000 0.000 2.361 55 I HA -0.203 3.983 4.170 0.026 0.000 0.251 55 I C 2.514 178.698 176.117 0.113 0.000 1.133 55 I CA 1.339 62.676 61.300 0.060 0.000 1.413 55 I CB -1.690 36.313 38.000 0.005 0.000 1.073 55 I HN 0.249 nan 8.210 nan 0.000 0.424 56 A N 0.664 123.505 122.820 0.034 0.000 1.898 56 A HA -0.188 4.148 4.320 0.026 0.000 0.216 56 A C 2.274 179.943 177.584 0.143 0.000 1.181 56 A CA 1.389 53.462 52.037 0.060 0.000 0.620 56 A CB -0.528 18.485 19.000 0.021 0.000 0.819 56 A HN 0.472 nan 8.150 nan 0.000 0.442 57 E N -0.392 119.855 120.200 0.079 0.000 2.072 57 E HA -0.203 4.162 4.350 0.026 0.000 0.191 57 E C 2.050 178.683 176.600 0.056 0.000 0.985 57 E CA 1.300 57.733 56.400 0.054 0.000 0.801 57 E CB -0.168 29.544 29.700 0.019 0.000 0.750 57 E HN 0.673 nan 8.360 nan 0.000 0.452 58 K N 0.538 120.973 120.400 0.059 0.000 2.211 58 K HA -0.170 4.165 4.320 0.026 0.000 0.204 58 K C 1.273 177.806 176.600 -0.111 0.000 1.047 58 K CA 1.236 57.511 56.287 -0.020 0.000 0.935 58 K CB 0.051 32.546 32.500 -0.008 0.000 0.728 58 K HN 0.284 nan 8.250 nan 0.000 0.452 59 H N -1.456 117.665 119.070 0.083 0.000 2.594 59 H HA 0.129 4.701 4.556 0.027 0.000 0.279 59 H C 0.647 176.108 175.328 0.222 0.000 1.042 59 H CA 0.534 56.680 56.048 0.165 0.000 1.177 59 H CB 1.133 31.009 29.762 0.190 0.000 1.524 59 H HN 0.504 nan 8.280 nan 0.000 0.537 60 G N 1.035 109.951 108.800 0.194 0.000 2.147 60 G HA2 -0.292 3.684 3.960 0.026 0.000 0.244 60 G HA3 -0.292 3.684 3.960 0.026 0.000 0.244 60 G C -0.426 174.454 174.900 -0.034 0.000 1.005 60 G CA -0.098 45.030 45.100 0.046 0.000 0.713 60 G HN 0.401 nan 8.290 nan 0.000 0.515 61 Y N -0.560 119.710 120.300 -0.050 0.000 2.342 61 Y HA 0.632 5.198 4.550 0.027 0.000 0.334 61 Y C 1.312 177.097 175.900 -0.193 0.000 1.067 61 Y CA -1.120 56.902 58.100 -0.130 0.000 1.128 61 Y CB 1.042 39.448 38.460 -0.089 0.000 1.200 61 Y HN 0.126 nan 8.280 nan 0.000 0.464 62 I N 3.332 123.741 120.570 -0.267 0.000 2.581 62 I HA 0.213 4.399 4.170 0.026 0.000 0.288 62 I C -0.664 175.361 176.117 -0.154 0.000 1.047 62 I CA -0.491 60.619 61.300 -0.316 0.000 1.374 62 I CB 0.790 38.363 38.000 -0.712 0.000 1.423 62 I HN 0.222 nan 8.210 nan 0.000 0.549 63 V N 5.703 125.606 119.914 -0.018 0.000 2.495 63 V HA 0.391 4.526 4.120 0.026 0.000 0.298 63 V C -0.341 175.836 176.094 0.139 0.000 1.031 63 V CA -0.637 61.725 62.300 0.103 0.000 0.871 63 V CB 1.629 33.535 31.823 0.138 0.000 0.988 63 V HN 0.692 nan 8.190 nan 0.000 0.432 64 E N 3.117 123.434 120.200 0.195 0.000 2.256 64 E HA 0.519 4.885 4.350 0.026 0.000 0.268 64 E C -1.076 175.575 176.600 0.085 0.000 0.877 64 E CA -0.659 55.839 56.400 0.163 0.000 0.757 64 E CB 2.900 32.754 29.700 0.256 0.000 1.183 64 E HN 0.690 nan 8.360 nan 0.000 0.418 65 E N 2.170 122.367 120.200 -0.006 0.000 2.232 65 E HA 0.355 4.721 4.350 0.026 0.000 0.265 65 E C -2.379 174.161 176.600 -0.101 0.000 1.001 65 E CA -2.188 54.122 56.400 -0.149 0.000 0.870 65 E CB 1.021 30.600 29.700 -0.202 0.000 1.175 65 E HN 0.192 nan 8.360 nan 0.000 0.407 66 P HA 0.006 nan 4.420 nan 0.000 0.265 66 P C -0.006 177.239 177.300 -0.092 0.000 1.193 66 P CA 0.334 63.380 63.100 -0.089 0.000 0.765 66 P CB 0.552 32.220 31.700 -0.053 0.000 0.823 67 K N 0.541 120.875 120.400 -0.109 0.000 2.262 67 K HA 0.025 4.360 4.320 0.026 0.000 0.200 67 K C 1.130 177.659 176.600 -0.118 0.000 1.049 67 K CA 0.929 57.156 56.287 -0.099 0.000 0.979 67 K CB -0.268 32.172 32.500 -0.101 0.000 0.773 67 K HN 0.482 nan 8.250 nan 0.000 0.474 68 Q N 1.105 120.797 119.800 -0.181 0.000 2.245 68 Q HA 0.327 4.683 4.340 0.026 0.000 0.256 68 Q C -0.498 175.417 176.000 -0.140 0.000 0.942 68 Q CA -0.718 54.949 55.803 -0.228 0.000 0.896 68 Q CB 1.173 29.618 28.738 -0.487 0.000 1.272 68 Q HN 0.703 nan 8.270 nan 0.000 0.442 69 Q N 1.710 121.477 119.800 -0.054 0.000 2.443 69 Q HA 0.229 4.585 4.340 0.026 0.000 0.232 69 Q C -0.077 176.028 176.000 0.175 0.000 1.026 69 Q CA -0.074 55.750 55.803 0.035 0.000 0.924 69 Q CB 0.321 29.076 28.738 0.027 0.000 1.256 69 Q HN 0.905 nan 8.270 nan 0.000 0.519 70 N N 0.800 119.602 118.700 0.169 0.000 2.721 70 N HA -0.169 4.587 4.740 0.026 0.000 0.249 70 N C -1.618 174.059 175.510 0.279 0.000 1.072 70 N CA 1.017 54.185 53.050 0.197 0.000 0.710 70 N CB -1.344 37.232 38.487 0.147 0.000 0.993 70 N HN 0.449 nan 8.380 nan 0.000 0.547 71 H N -0.887 118.226 119.070 0.071 0.000 2.589 71 H HA 0.378 4.946 4.556 0.021 0.000 0.351 71 H C -0.517 174.881 175.328 0.117 0.000 1.074 71 H CA -0.664 55.444 56.048 0.100 0.000 1.203 71 H CB 0.715 30.506 29.762 0.049 0.000 1.558 71 H HN 0.224 nan 8.280 nan 0.000 0.522 72 Y N 5.562 125.887 120.300 0.042 0.000 2.304 72 Y HA 0.397 4.958 4.550 0.018 0.000 0.327 72 Y C -2.662 173.169 175.900 -0.115 0.000 1.209 72 Y CA -1.687 56.375 58.100 -0.063 0.000 1.299 72 Y CB 1.018 39.362 38.460 -0.194 0.000 1.249 72 Y HN 0.466 nan 8.280 nan 0.000 0.519 73 P HA 0.204 nan 4.420 nan 0.000 0.293 73 P C -0.622 176.479 177.300 -0.333 0.000 1.305 73 P CA -0.281 62.299 63.100 -0.868 0.000 0.874 73 P CB 1.743 32.657 31.700 -1.309 0.000 1.288 74 D N -0.592 119.667 120.400 -0.236 0.000 2.123 74 D HA -0.055 4.600 4.640 0.026 0.000 0.196 74 D C 0.140 175.949 176.300 -0.818 0.000 0.992 74 D CA 1.913 55.664 54.000 -0.414 0.000 0.833 74 D CB -0.229 40.453 40.800 -0.197 0.000 0.954 74 D HN 0.343 nan 8.370 nan 0.000 0.455 75 F N -0.418 119.507 119.950 -0.042 0.000 2.539 75 F HA 0.309 4.852 4.527 0.027 0.000 0.318 75 F C 0.036 175.835 175.800 -0.002 0.000 1.135 75 F CA -0.757 57.239 58.000 -0.006 0.000 0.915 75 F CB 2.210 41.213 39.000 0.006 0.000 1.176 75 F HN -0.499 nan 8.300 nan 0.000 0.440 76 T N 4.998 119.675 114.554 0.205 0.000 2.772 76 T HA 0.644 5.010 4.350 0.026 0.000 0.288 76 T C -0.735 174.110 174.700 0.243 0.000 0.994 76 T CA -0.422 61.824 62.100 0.243 0.000 0.951 76 T CB 0.550 69.622 68.868 0.339 0.000 0.933 76 T HN 0.152 nan 8.240 nan 0.000 0.447 77 L N 4.790 126.108 121.223 0.159 0.000 2.334 77 L HA 0.724 5.080 4.340 0.026 0.000 0.276 77 L C -0.729 176.325 176.870 0.306 0.000 1.014 77 L CA -0.888 54.056 54.840 0.172 0.000 0.815 77 L CB 1.014 43.076 42.059 0.005 0.000 1.268 77 L HN 0.723 nan 8.230 nan 0.000 0.428 78 Y N -0.575 119.814 120.300 0.148 0.000 2.521 78 Y HA 0.558 5.123 4.550 0.025 0.000 0.328 78 Y C -1.070 174.693 175.900 -0.229 0.000 1.151 78 Y CA -1.460 56.619 58.100 -0.035 0.000 1.054 78 Y CB 0.996 39.337 38.460 -0.200 0.000 1.338 78 Y HN 0.397 nan 8.280 nan 0.000 0.453 79 K N 4.691 124.836 120.400 -0.425 0.000 2.298 79 K HA 0.206 4.542 4.320 0.026 0.000 0.280 79 K C -1.867 174.612 176.600 -0.201 0.000 1.032 79 K CA -1.656 54.307 56.287 -0.541 0.000 0.958 79 K CB 1.019 33.150 32.500 -0.615 0.000 0.978 79 K HN 0.515 nan 8.250 nan 0.000 0.472 80 P HA -0.181 nan 4.420 nan 0.000 0.226 80 P C 0.584 177.865 177.300 -0.032 0.000 1.146 80 P CA 1.226 64.281 63.100 -0.075 0.000 0.773 80 P CB 0.286 31.920 31.700 -0.110 0.000 0.772 81 S N -1.229 114.430 115.700 -0.070 0.000 2.468 81 S HA 0.094 4.580 4.470 0.026 0.000 0.226 81 S C 1.388 175.958 174.600 -0.051 0.000 1.051 81 S CA 0.464 58.631 58.200 -0.056 0.000 0.943 81 S CB -0.779 62.381 63.200 -0.068 0.000 0.810 81 S HN 0.226 nan 8.310 nan 0.000 0.509 82 E N 2.572 122.734 120.200 -0.064 0.000 2.969 82 E HA 0.441 4.807 4.350 0.026 0.000 0.213 82 E C -1.984 174.568 176.600 -0.080 0.000 1.107 82 E CA -2.200 54.158 56.400 -0.070 0.000 1.007 82 E CB -0.053 29.602 29.700 -0.074 0.000 1.326 82 E HN 0.502 nan 8.360 nan 0.000 0.432 83 P HA -0.184 nan 4.420 nan 0.000 0.225 83 P C 0.199 177.260 177.300 -0.399 0.000 1.148 83 P CA 0.854 63.786 63.100 -0.280 0.000 0.779 83 P CB 0.083 31.598 31.700 -0.309 0.000 0.780 84 N N -0.249 118.297 118.700 -0.256 0.000 2.398 84 N HA 0.030 4.786 4.740 0.026 0.000 0.188 84 N C 0.271 175.645 175.510 -0.226 0.000 1.122 84 N CA 0.264 53.166 53.050 -0.248 0.000 0.866 84 N CB -0.054 38.341 38.487 -0.153 0.000 0.970 84 N HN 0.165 nan 8.380 nan 0.000 0.462 85 K N 1.023 121.298 120.400 -0.207 0.000 2.800 85 K HA 0.220 4.556 4.320 0.026 0.000 0.185 85 K C -0.723 175.771 176.600 -0.177 0.000 1.082 85 K CA -0.278 55.914 56.287 -0.158 0.000 0.978 85 K CB 0.826 33.279 32.500 -0.079 0.000 1.364 85 K HN 0.037 nan 8.250 nan 0.000 0.592 86 K N 1.450 121.644 120.400 -0.345 0.000 2.185 86 K HA 0.383 4.719 4.320 0.026 0.000 0.271 86 K C -0.072 176.354 176.600 -0.290 0.000 1.013 86 K CA -0.348 55.704 56.287 -0.392 0.000 0.943 86 K CB 1.235 33.192 32.500 -0.905 0.000 0.998 86 K HN 0.208 nan 8.250 nan 0.000 0.468 87 I N 1.850 122.295 120.570 -0.207 0.000 2.378 87 I HA 0.249 4.434 4.170 0.026 0.000 0.291 87 I C -0.275 175.723 176.117 -0.197 0.000 0.992 87 I CA -0.711 60.368 61.300 -0.369 0.000 1.154 87 I CB 1.844 39.419 38.000 -0.709 0.000 1.315 87 I HN 0.588 nan 8.210 nan 0.000 0.448 88 A N 8.157 130.842 122.820 -0.224 0.000 2.260 88 A HA 0.773 5.109 4.320 0.026 0.000 0.308 88 A C -0.459 177.042 177.584 -0.138 0.000 1.254 88 A CA -0.367 51.550 52.037 -0.201 0.000 0.874 88 A CB 0.254 18.964 19.000 -0.484 0.000 1.153 88 A HN 0.681 nan 8.150 nan 0.000 0.527 89 I N 2.086 122.647 120.570 -0.016 0.000 2.406 89 I HA 0.354 4.540 4.170 0.026 0.000 0.290 89 I C -1.043 175.187 176.117 0.189 0.000 0.999 89 I CA -0.456 60.938 61.300 0.156 0.000 1.124 89 I CB 2.101 40.223 38.000 0.203 0.000 1.289 89 I HN 0.625 nan 8.210 nan 0.000 0.441 90 D N 6.176 126.704 120.400 0.215 0.000 2.787 90 D HA 0.455 5.111 4.640 0.026 0.000 0.246 90 D C -0.773 175.666 176.300 0.232 0.000 1.150 90 D CA -0.400 53.736 54.000 0.228 0.000 0.864 90 D CB 1.740 42.722 40.800 0.303 0.000 1.481 90 D HN 0.153 nan 8.370 nan 0.000 0.509 91 I N 3.448 124.173 120.570 0.259 0.000 2.395 91 I HA 0.337 4.523 4.170 0.026 0.000 0.289 91 I C 0.222 176.478 176.117 0.231 0.000 1.023 91 I CA -0.456 60.994 61.300 0.250 0.000 1.350 91 I CB 0.697 38.903 38.000 0.343 0.000 1.409 91 I HN 0.227 nan 8.210 nan 0.000 0.507 92 K N 4.464 124.975 120.400 0.185 0.000 2.426 92 K HA 0.685 5.020 4.320 0.026 0.000 0.251 92 K C -0.712 176.126 176.600 0.396 0.000 0.941 92 K CA -0.661 55.779 56.287 0.255 0.000 0.808 92 K CB 2.731 35.344 32.500 0.188 0.000 1.265 92 K HN 0.524 nan 8.250 nan 0.000 0.432 93 T N 0.184 115.036 114.554 0.497 0.000 2.912 93 T HA 0.500 4.866 4.350 0.026 0.000 0.299 93 T C -0.698 174.231 174.700 0.382 0.000 1.052 93 T CA -0.547 61.880 62.100 0.545 0.000 0.996 93 T CB 2.216 71.410 68.868 0.542 0.000 1.070 93 T HN 0.541 nan 8.240 nan 0.000 0.465 94 T N 1.312 115.981 114.554 0.193 0.000 2.843 94 T HA 0.683 5.049 4.350 0.026 0.000 0.302 94 T C -1.820 172.807 174.700 -0.122 0.000 1.232 94 T CA -0.699 61.362 62.100 -0.066 0.000 1.009 94 T CB 1.029 69.560 68.868 -0.562 0.000 1.254 94 T HN 0.564 nan 8.240 nan 0.000 0.504 95 Y N 0.086 120.155 120.300 -0.386 0.000 2.602 95 Y HA 0.858 5.425 4.550 0.029 0.000 0.330 95 Y C -0.284 175.392 175.900 -0.375 0.000 1.114 95 Y CA -0.991 56.704 58.100 -0.674 0.000 1.182 95 Y CB 1.160 39.178 38.460 -0.737 0.000 1.305 95 Y HN 0.676 nan 8.280 nan 0.000 0.502 96 T N -0.677 113.595 114.554 -0.469 0.000 2.952 96 T HA 0.336 4.702 4.350 0.026 0.000 0.305 96 T C -0.881 173.729 174.700 -0.150 0.000 1.064 96 T CA -1.004 60.878 62.100 -0.363 0.000 1.008 96 T CB 1.091 69.841 68.868 -0.197 0.000 1.078 96 T HN 0.641 nan 8.240 nan 0.000 0.459 97 N N 1.221 119.851 118.700 -0.116 0.000 2.362 97 N HA 0.462 5.217 4.740 0.026 0.000 0.204 97 N C 0.300 175.812 175.510 0.003 0.000 1.166 97 N CA 0.186 53.245 53.050 0.015 0.000 0.831 97 N CB 0.180 38.690 38.487 0.038 0.000 1.008 97 N HN 1.121 nan 8.380 nan 0.000 0.472 103 I N -2.159 118.520 120.570 0.181 0.000 3.002 103 I HA 0.918 5.103 4.170 0.026 0.000 0.310 103 I C -1.048 175.216 176.117 0.245 0.000 1.087 103 I CA -0.820 60.535 61.300 0.092 0.000 1.017 103 I CB 2.146 40.066 38.000 -0.134 0.000 1.226 103 I HN 0.530 nan 8.210 nan 0.000 0.443 104 K N 2.825 123.218 120.400 -0.013 0.000 2.542 104 K HA 0.748 5.084 4.320 0.026 0.000 0.259 104 K C -2.110 174.421 176.600 -0.116 0.000 0.932 104 K CA -0.460 55.904 56.287 0.128 0.000 0.820 104 K CB 1.476 34.057 32.500 0.136 0.000 1.345 104 K HN 0.578 nan 8.250 nan 0.000 0.432 105 F N 0.677 120.729 119.950 0.170 0.000 2.579 105 F HA 0.652 5.189 4.527 0.017 0.000 0.324 105 F C 1.139 177.018 175.800 0.131 0.000 1.058 105 F CA -0.697 57.384 58.000 0.136 0.000 0.944 105 F CB 2.859 41.945 39.000 0.144 0.000 1.245 105 F HN 0.565 nan 8.300 nan 0.000 0.477 106 T N 0.172 114.906 114.554 0.301 0.000 2.845 106 T HA 0.538 4.904 4.350 0.026 0.000 0.288 106 T C -0.075 174.740 174.700 0.191 0.000 0.980 106 T CA -0.661 61.548 62.100 0.182 0.000 1.071 106 T CB 0.876 69.824 68.868 0.133 0.000 0.941 106 T HN 0.559 nan 8.240 nan 0.000 0.487 107 L N 2.335 123.621 121.223 0.106 0.000 3.062 107 L HA 0.510 4.865 4.340 0.026 0.000 0.255 107 L C 1.198 178.098 176.870 0.051 0.000 1.274 107 L CA -0.443 54.457 54.840 0.101 0.000 1.047 107 L CB -0.630 41.479 42.059 0.084 0.000 1.402 107 L HN 1.241 nan 8.230 nan 0.000 0.550 108 G N -0.398 108.422 108.800 0.034 0.000 2.707 108 G HA2 -0.058 3.917 3.960 0.026 0.000 0.686 108 G HA3 -0.058 3.917 3.960 0.026 0.000 0.686 108 G C -0.028 174.780 174.900 -0.154 0.000 1.315 108 G CA -0.663 44.427 45.100 -0.016 0.000 0.832 108 G HN 0.369 nan 8.290 nan 0.000 0.573 109 G N -1.163 107.484 108.800 -0.255 0.000 2.539 109 G HA2 0.611 4.587 3.960 0.026 0.000 0.258 109 G HA3 0.611 4.587 3.960 0.026 0.000 0.258 109 G C 0.518 175.166 174.900 -0.421 0.000 1.202 109 G CA 0.554 45.437 45.100 -0.361 0.000 0.851 109 G HN 1.827 nan 8.290 nan 0.000 0.556 110 Y N -2.009 118.091 120.300 -0.333 0.000 2.481 110 Y HA 0.305 4.872 4.550 0.029 0.000 0.247 110 Y C 1.637 177.403 175.900 -0.225 0.000 1.151 110 Y CA 0.229 58.165 58.100 -0.274 0.000 1.238 110 Y CB -0.031 38.406 38.460 -0.039 0.000 1.179 110 Y HN 0.433 nan 8.280 nan 0.000 0.524 111 T N -3.248 111.096 114.554 -0.349 0.000 3.040 111 T HA 0.274 4.640 4.350 0.026 0.000 0.266 111 T C 0.937 175.463 174.700 -0.290 0.000 1.005 111 T CA 0.335 62.282 62.100 -0.255 0.000 0.906 111 T CB -0.303 68.406 68.868 -0.264 0.000 1.082 111 T HN 0.327 nan 8.240 nan 0.000 0.531 112 S N 2.229 117.665 115.700 -0.441 0.000 3.145 112 S HA 0.278 4.764 4.470 0.026 0.000 0.174 112 S C 1.458 175.820 174.600 -0.398 0.000 0.981 112 S CA 0.086 58.045 58.200 -0.403 0.000 1.620 112 S CB -1.119 61.832 63.200 -0.415 0.000 0.569 112 S HN 0.339 nan 8.310 nan 0.000 0.523 113 F N 2.589 122.412 119.950 -0.213 0.000 2.236 113 F HA 0.014 4.552 4.527 0.019 0.000 0.302 113 F C 2.132 177.592 175.800 -0.566 0.000 1.073 113 F CA 0.820 58.673 58.000 -0.245 0.000 1.336 113 F CB -1.232 37.709 39.000 -0.099 0.000 1.040 113 F HN 0.401 nan 8.300 nan 0.000 0.507 114 I N -1.304 118.795 120.570 -0.784 0.000 3.111 114 I HA 0.077 4.262 4.170 0.026 0.000 0.272 114 I C 1.917 177.787 176.117 -0.412 0.000 1.268 114 I CA 0.835 61.663 61.300 -0.787 0.000 1.467 114 I CB -0.313 37.324 38.000 -0.605 0.000 1.087 114 I HN 0.103 nan 8.210 nan 0.000 0.467 115 R N 1.325 121.650 120.500 -0.292 0.000 2.316 115 R HA 0.272 4.627 4.340 0.026 0.000 0.201 115 R C 0.278 176.524 176.300 -0.090 0.000 0.888 115 R CA 0.704 56.714 56.100 -0.149 0.000 1.041 115 R CB 0.093 30.327 30.300 -0.111 0.000 1.115 115 R HN 0.546 nan 8.270 nan 0.000 0.559 116 N N 0.861 119.507 118.700 -0.091 0.000 2.480 116 N HA 0.081 4.836 4.740 0.026 0.000 0.289 116 N C -0.159 175.376 175.510 0.042 0.000 1.073 116 N CA -0.567 52.476 53.050 -0.012 0.000 0.885 116 N CB 1.245 39.727 38.487 -0.009 0.000 1.421 116 N HN -0.062 nan 8.380 nan 0.000 0.503 117 N N 0.387 119.147 118.700 0.100 0.000 2.258 117 N HA -0.126 4.629 4.740 0.026 0.000 0.187 117 N C 1.061 176.717 175.510 0.244 0.000 1.012 117 N CA 2.640 55.813 53.050 0.206 0.000 0.870 117 N CB 0.309 38.915 38.487 0.198 0.000 0.977 117 N HN 0.655 nan 8.380 nan 0.000 0.434 118 T N -1.323 113.336 114.554 0.175 0.000 3.132 118 T HA 0.132 4.498 4.350 0.026 0.000 0.274 118 T C 0.043 174.834 174.700 0.153 0.000 1.011 118 T CA -0.418 61.789 62.100 0.179 0.000 0.899 118 T CB 0.408 69.360 68.868 0.141 0.000 1.089 118 T HN 0.098 nan 8.240 nan 0.000 0.543 119 K N 2.373 122.850 120.400 0.129 0.000 2.284 119 K HA 0.228 4.564 4.320 0.026 0.000 0.287 119 K C -0.223 176.417 176.600 0.066 0.000 1.081 119 K CA -0.053 56.274 56.287 0.066 0.000 0.910 119 K CB -0.092 32.412 32.500 0.006 0.000 1.088 119 K HN 0.071 nan 8.250 nan 0.000 0.478 120 N N 1.999 120.630 118.700 -0.115 0.000 2.747 120 N HA -0.240 4.516 4.740 0.026 0.000 0.249 120 N C -1.097 174.383 175.510 -0.050 0.000 1.107 120 N CA 0.887 53.703 53.050 -0.390 0.000 0.707 120 N CB -1.050 37.348 38.487 -0.149 0.000 1.054 120 N HN 0.556 nan 8.380 nan 0.000 0.555 121 I N -1.217 119.425 120.570 0.120 0.000 2.647 121 I HA 0.304 4.490 4.170 0.026 0.000 0.295 121 I C 1.099 177.378 176.117 0.270 0.000 1.078 121 I CA -0.933 60.496 61.300 0.215 0.000 1.048 121 I CB 1.555 39.699 38.000 0.241 0.000 1.239 121 I HN -0.174 nan 8.210 nan 0.000 0.421 122 V N 6.204 126.240 119.914 0.203 0.000 2.407 122 V HA -0.131 4.005 4.120 0.026 0.000 0.248 122 V C -0.132 175.898 176.094 -0.107 0.000 1.055 122 V CA 1.481 63.804 62.300 0.038 0.000 1.049 122 V CB -0.912 30.895 31.823 -0.025 0.000 0.662 122 V HN 0.596 nan 8.190 nan 0.000 0.455 123 Y N -2.195 118.262 120.300 0.262 0.000 2.553 123 Y HA 0.511 5.077 4.550 0.027 0.000 0.347 123 Y C -2.545 173.547 175.900 0.319 0.000 1.019 123 Y CA -3.210 55.004 58.100 0.189 0.000 1.032 123 Y CB 1.403 39.862 38.460 -0.001 0.000 1.284 123 Y HN -0.112 nan 8.280 nan 0.000 0.466 124 P HA -0.095 nan 4.420 nan 0.000 0.263 124 P C 0.618 178.213 177.300 0.492 0.000 1.175 124 P CA 0.550 63.866 63.100 0.359 0.000 0.761 124 P CB 0.358 32.199 31.700 0.235 0.000 0.794 125 F N 4.158 124.314 119.950 0.343 0.000 2.202 125 F HA -0.243 4.298 4.527 0.024 0.000 0.301 125 F C 1.637 177.677 175.800 0.399 0.000 1.082 125 F CA 2.104 60.338 58.000 0.390 0.000 1.313 125 F CB -0.263 38.922 39.000 0.309 0.000 1.024 125 F HN 0.320 nan 8.300 nan 0.000 0.495 126 D N -0.542 120.064 120.400 0.344 0.000 2.371 126 D HA -0.169 4.487 4.640 0.026 0.000 0.221 126 D C 1.437 177.773 176.300 0.059 0.000 0.986 126 D CA 0.795 54.898 54.000 0.172 0.000 0.899 126 D CB -0.960 39.950 40.800 0.183 0.000 0.902 126 D HN 0.482 nan 8.370 nan 0.000 0.530 127 Q N -1.052 118.774 119.800 0.044 0.000 2.403 127 Q HA 0.055 4.411 4.340 0.026 0.000 0.203 127 Q C -0.406 175.406 176.000 -0.313 0.000 0.932 127 Q CA 0.111 55.813 55.803 -0.168 0.000 0.945 127 Q CB 0.181 28.741 28.738 -0.297 0.000 1.045 127 Q HN 0.379 nan 8.270 nan 0.000 0.511 128 Y N 0.527 120.703 120.300 -0.206 0.000 2.326 128 Y HA 0.166 4.734 4.550 0.029 0.000 0.337 128 Y C 1.153 176.885 175.900 -0.280 0.000 1.023 128 Y CA -0.742 57.170 58.100 -0.313 0.000 1.143 128 Y CB 0.718 38.889 38.460 -0.481 0.000 1.183 128 Y HN 0.030 nan 8.280 nan 0.000 0.485 129 I N -0.399 120.099 120.570 -0.120 0.000 3.941 129 I HA 0.633 4.819 4.170 0.026 0.000 0.321 129 I C 0.453 176.546 176.117 -0.040 0.000 1.284 129 I CA 0.035 61.299 61.300 -0.060 0.000 1.226 129 I CB 0.394 38.367 38.000 -0.046 0.000 1.045 129 I HN 0.430 nan 8.210 nan 0.000 0.420 130 A N 0.791 123.499 122.820 -0.187 0.000 2.574 130 A HA 0.677 5.012 4.320 0.026 0.000 0.297 130 A C -1.368 175.965 177.584 -0.419 0.000 1.062 130 A CA -0.398 51.548 52.037 -0.151 0.000 0.686 130 A CB 0.958 19.817 19.000 -0.235 0.000 1.285 130 A HN 0.357 nan 8.150 nan 0.000 0.403 131 H N 1.478 120.613 119.070 0.108 0.000 2.953 131 H HA 0.256 4.826 4.556 0.025 0.000 0.290 131 H C -1.481 174.064 175.328 0.362 0.000 1.113 131 H CA -0.273 55.882 56.048 0.179 0.000 1.454 131 H CB 0.680 30.612 29.762 0.284 0.000 1.525 131 H HN 0.666 nan 8.280 nan 0.000 0.505 132 W N 3.165 124.550 121.300 0.142 0.000 2.438 132 W HA 0.338 5.012 4.660 0.023 0.000 0.324 132 W C 0.043 176.620 176.519 0.097 0.000 1.119 132 W CA -0.849 56.547 57.345 0.083 0.000 1.221 132 W CB 0.801 30.268 29.460 0.012 0.000 1.253 132 W HN 0.338 nan 8.180 nan 0.000 0.555 133 I N 4.667 125.402 120.570 0.276 0.000 2.389 133 I HA 0.284 4.469 4.170 0.026 0.000 0.288 133 I C -0.199 175.928 176.117 0.016 0.000 0.999 133 I CA -1.380 60.014 61.300 0.156 0.000 1.129 133 I CB 0.978 39.058 38.000 0.134 0.000 1.288 133 I HN 0.221 nan 8.210 nan 0.000 0.444 134 I N 5.799 126.328 120.570 -0.068 0.000 2.287 134 I HA 0.310 4.495 4.170 0.026 0.000 0.290 134 I C 0.784 176.586 176.117 -0.524 0.000 1.069 134 I CA -0.202 60.931 61.300 -0.277 0.000 1.237 134 I CB 1.248 39.170 38.000 -0.130 0.000 1.418 134 I HN 0.614 nan 8.210 nan 0.000 0.481 135 G N 5.696 113.745 108.800 -1.252 0.000 2.343 135 G HA2 0.494 4.470 3.960 0.026 0.000 0.319 135 G HA3 0.494 4.470 3.960 0.026 0.000 0.319 135 G C -1.362 172.953 174.900 -0.975 0.000 1.126 135 G CA -0.206 44.039 45.100 -1.426 0.000 0.889 135 G HN 0.374 nan 8.290 nan 0.000 0.457 136 Y N 1.061 121.225 120.300 -0.227 0.000 2.352 136 Y HA 0.487 5.054 4.550 0.029 0.000 0.339 136 Y C 0.088 176.036 175.900 0.080 0.000 0.992 136 Y CA -0.575 57.422 58.100 -0.172 0.000 1.100 136 Y CB 2.612 40.864 38.460 -0.346 0.000 1.192 136 Y HN 0.374 nan 8.280 nan 0.000 0.458 137 V N 4.549 124.553 119.914 0.150 0.000 2.540 137 V HA 0.465 4.601 4.120 0.026 0.000 0.302 137 V C -1.162 174.992 176.094 0.099 0.000 1.035 137 V CA -1.192 61.171 62.300 0.106 0.000 0.873 137 V CB 1.089 32.937 31.823 0.041 0.000 0.992 137 V HN 0.636 nan 8.190 nan 0.000 0.428 138 Y N 0.768 121.132 120.300 0.106 0.000 2.477 138 Y HA 0.791 5.352 4.550 0.018 0.000 0.347 138 Y C -0.220 175.774 175.900 0.156 0.000 0.981 138 Y CA -0.954 57.228 58.100 0.137 0.000 1.033 138 Y CB 1.669 40.307 38.460 0.296 0.000 1.245 138 Y HN 0.460 nan 8.280 nan 0.000 0.455 139 T N 3.683 118.342 114.554 0.176 0.000 2.749 139 T HA 0.296 4.662 4.350 0.026 0.000 0.295 139 T C 0.151 175.031 174.700 0.300 0.000 0.936 139 T CA -0.672 61.500 62.100 0.120 0.000 1.060 139 T CB -0.017 68.914 68.868 0.105 0.000 0.904 139 T HN 0.637 nan 8.240 nan 0.000 0.500 140 R N 2.008 122.661 120.500 0.256 0.000 2.537 140 R HA 0.325 4.681 4.340 0.026 0.000 0.280 140 R C 0.934 177.361 176.300 0.212 0.000 1.058 140 R CA -0.687 55.618 56.100 0.342 0.000 1.057 140 R CB -0.111 30.352 30.300 0.272 0.000 0.973 140 R HN 0.675 nan 8.270 nan 0.000 0.438 148 L N -0.855 120.385 121.223 0.028 0.000 3.154 148 L HA 0.957 5.313 4.340 0.026 0.000 0.266 148 L C 0.399 177.244 176.870 -0.040 0.000 1.300 148 L CA 0.253 55.097 54.840 0.007 0.000 1.028 148 L CB -1.185 40.874 42.059 -0.000 0.000 1.412 148 L HN 1.313 nan 8.230 nan 0.000 0.564 149 K N -0.338 120.013 120.400 -0.082 0.000 2.400 149 K HA 0.908 5.244 4.320 0.026 0.000 0.246 149 K C 0.288 176.647 176.600 -0.400 0.000 0.995 149 K CA 0.066 56.198 56.287 -0.258 0.000 0.840 149 K CB 0.943 33.224 32.500 -0.364 0.000 1.293 149 K HN 0.922 nan 8.250 nan 0.000 0.445 150 T N -1.635 112.606 114.554 -0.521 0.000 2.944 150 T HA 0.818 5.184 4.350 0.026 0.000 0.284 150 T C -0.480 173.802 174.700 -0.697 0.000 1.010 150 T CA -0.489 61.294 62.100 -0.528 0.000 1.025 150 T CB 0.499 69.068 68.868 -0.498 0.000 1.079 150 T HN 0.520 nan 8.240 nan 0.000 0.516 151 Y N -0.038 120.148 120.300 -0.191 0.000 2.677 151 Y HA 0.558 5.123 4.550 0.025 0.000 0.334 151 Y C 0.036 175.876 175.900 -0.099 0.000 1.154 151 Y CA -1.237 56.795 58.100 -0.113 0.000 1.070 151 Y CB 1.819 40.232 38.460 -0.079 0.000 1.294 151 Y HN 1.015 nan 8.280 nan 0.000 0.475 152 N N -1.097 117.676 118.700 0.121 0.000 2.545 152 N HA 0.374 5.129 4.740 0.026 0.000 0.289 152 N C 0.141 175.689 175.510 0.064 0.000 1.279 152 N CA -0.754 52.331 53.050 0.058 0.000 0.824 152 N CB 0.865 39.368 38.487 0.027 0.000 1.395 152 N HN 0.451 nan 8.380 nan 0.000 0.526 153 I N -0.551 120.045 120.570 0.042 0.000 2.236 153 I HA -0.318 3.868 4.170 0.026 0.000 0.249 153 I C 2.186 178.321 176.117 0.029 0.000 1.102 153 I CA 2.164 63.485 61.300 0.034 0.000 1.365 153 I CB -2.280 35.737 38.000 0.030 0.000 1.051 153 I HN 0.842 nan 8.210 nan 0.000 0.420 154 N N 1.062 119.781 118.700 0.030 0.000 2.550 154 N HA -0.149 4.607 4.740 0.026 0.000 0.186 154 N C 1.511 177.037 175.510 0.027 0.000 1.110 154 N CA 0.940 54.005 53.050 0.026 0.000 0.912 154 N CB -0.618 37.883 38.487 0.023 0.000 0.968 154 N HN 0.633 nan 8.380 nan 0.000 0.448 155 E N -0.432 119.791 120.200 0.039 0.000 2.499 155 E HA 0.278 4.644 4.350 0.026 0.000 0.199 155 E C 1.059 177.627 176.600 -0.054 0.000 1.016 155 E CA -0.352 56.068 56.400 0.033 0.000 0.933 155 E CB 0.227 30.015 29.700 0.148 0.000 1.050 155 E HN 0.502 nan 8.360 nan 0.000 0.462 156 L N 0.859 122.056 121.223 -0.042 0.000 2.021 156 L HA -0.272 4.084 4.340 0.026 0.000 0.215 156 L C 1.647 178.459 176.870 -0.097 0.000 1.074 156 L CA 1.370 56.168 54.840 -0.070 0.000 0.760 156 L CB -0.451 41.599 42.059 -0.016 0.000 0.889 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 N N -0.127 118.537 118.700 -0.061 0.000 2.453 157 N HA -0.156 4.600 4.740 0.026 0.000 0.183 157 N C 1.289 176.747 175.510 -0.087 0.000 1.041 157 N CA 0.977 53.992 53.050 -0.057 0.000 0.900 157 N CB -0.073 38.397 38.487 -0.028 0.000 0.961 157 N HN 0.582 nan 8.380 nan 0.000 0.443 158 E N -0.161 119.968 120.200 -0.119 0.000 2.476 158 E HA 0.099 4.465 4.350 0.026 0.000 0.196 158 E C -0.252 176.188 176.600 -0.267 0.000 1.029 158 E CA -0.159 56.164 56.400 -0.128 0.000 0.896 158 E CB 0.156 29.827 29.700 -0.047 0.000 1.012 158 E HN 0.223 nan 8.360 nan 0.000 0.475 159 I N 4.338 124.662 120.570 -0.411 0.000 2.396 159 I HA 0.149 4.335 4.170 0.026 0.000 0.289 159 I C -1.882 174.045 176.117 -0.317 0.000 1.056 159 I CA -2.195 58.742 61.300 -0.606 0.000 1.365 159 I CB 0.492 38.131 38.000 -0.602 0.000 1.407 159 I HN -0.043 nan 8.210 nan 0.000 0.509 160 P HA 0.101 nan 4.420 nan 0.000 0.271 160 P C -0.915 176.255 177.300 -0.217 0.000 1.233 160 P CA -0.178 62.822 63.100 -0.168 0.000 0.764 160 P CB 0.483 32.129 31.700 -0.091 0.000 0.825 161 K N 5.108 125.332 120.400 -0.293 0.000 2.218 161 K HA 0.201 4.536 4.320 0.026 0.000 0.276 161 K C -1.456 174.858 176.600 -0.476 0.000 1.022 161 K CA -1.512 54.466 56.287 -0.515 0.000 0.946 161 K CB 0.639 32.650 32.500 -0.816 0.000 1.000 161 K HN 0.382 nan 8.250 nan 0.000 0.468 162 P HA -0.002 nan 4.420 nan 0.000 0.253 162 P C -1.524 175.741 177.300 -0.058 0.000 1.459 162 P CA 0.149 63.127 63.100 -0.204 0.000 0.908 162 P CB -0.135 31.482 31.700 -0.138 0.000 1.470 163 Y N -3.681 116.631 120.300 0.020 0.000 2.558 163 Y HA 0.478 5.042 4.550 0.023 0.000 0.333 163 Y C 0.723 176.677 175.900 0.090 0.000 1.125 163 Y CA -1.311 56.859 58.100 0.116 0.000 1.039 163 Y CB 0.520 39.065 38.460 0.142 0.000 1.331 163 Y HN -0.438 nan 8.280 nan 0.000 0.456 164 K N 2.032 122.611 120.400 0.297 0.000 2.128 164 K HA 0.438 4.774 4.320 0.026 0.000 0.202 164 K C 0.384 177.123 176.600 0.232 0.000 1.050 164 K CA 0.839 57.236 56.287 0.183 0.000 0.966 164 K CB 0.345 32.916 32.500 0.118 0.000 0.759 164 K HN 0.944 nan 8.250 nan 0.000 0.454 165 G N 0.354 109.304 108.800 0.250 0.000 2.742 165 G HA2 0.486 4.462 3.960 0.026 0.000 0.296 165 G HA3 0.486 4.462 3.960 0.026 0.000 0.296 165 G C -1.689 173.262 174.900 0.085 0.000 1.436 165 G CA -0.490 44.696 45.100 0.142 0.000 0.928 165 G HN -0.097 nan 8.290 nan 0.000 0.520 166 V N 1.093 120.985 119.914 -0.037 0.000 2.709 166 V HA 0.618 4.754 4.120 0.026 0.000 0.308 166 V C -0.349 175.643 176.094 -0.169 0.000 1.062 166 V CA -0.901 61.328 62.300 -0.119 0.000 0.901 166 V CB 2.116 33.749 31.823 -0.317 0.000 1.003 166 V HN 0.716 nan 8.190 nan 0.000 0.425 167 K N 2.266 122.536 120.400 -0.217 0.000 2.324 167 K HA 0.788 5.124 4.320 0.026 0.000 0.253 167 K C -1.512 174.966 176.600 -0.204 0.000 0.932 167 K CA -0.667 55.419 56.287 -0.333 0.000 0.799 167 K CB 2.758 34.754 32.500 -0.841 0.000 1.154 167 K HN 0.436 nan 8.250 nan 0.000 0.425 168 V N 4.559 124.419 119.914 -0.091 0.000 2.769 168 V HA 0.746 4.882 4.120 0.026 0.000 0.312 168 V C -1.634 174.589 176.094 0.214 0.000 1.061 168 V CA -0.568 61.591 62.300 -0.235 0.000 0.931 168 V CB 1.245 32.756 31.823 -0.520 0.000 1.010 168 V HN 0.694 nan 8.190 nan 0.000 0.433 169 F N 4.482 124.423 119.950 -0.014 0.000 2.645 169 F HA 0.770 5.316 4.527 0.031 0.000 0.310 169 F C -1.663 174.027 175.800 -0.183 0.000 1.102 169 F CA -1.544 56.457 58.000 0.002 0.000 0.952 169 F CB 1.754 40.749 39.000 -0.007 0.000 1.326 169 F HN 0.519 nan 8.300 nan 0.000 0.456 170 L N 3.047 124.343 121.223 0.122 0.000 2.372 170 L HA 0.669 5.025 4.340 0.026 0.000 0.274 170 L C -1.238 175.613 176.870 -0.032 0.000 0.988 170 L CA -0.305 54.509 54.840 -0.043 0.000 0.833 170 L CB 1.400 43.290 42.059 -0.281 0.000 1.236 170 L HN 0.915 nan 8.230 nan 0.000 0.410 171 Q N 2.333 122.168 119.800 0.057 0.000 2.544 171 Q HA 0.417 4.773 4.340 0.026 0.000 0.291 171 Q C -1.596 174.356 176.000 -0.081 0.000 1.068 171 Q CA -0.551 55.190 55.803 -0.103 0.000 0.785 171 Q CB 2.188 30.836 28.738 -0.150 0.000 1.481 171 Q HN 0.651 nan 8.270 nan 0.000 0.430 172 D N 0.974 121.282 120.400 -0.155 0.000 2.345 172 D HA 0.114 4.770 4.640 0.026 0.000 0.247 172 D C 0.539 176.784 176.300 -0.092 0.000 1.108 172 D CA -0.062 53.931 54.000 -0.012 0.000 0.894 172 D CB 0.971 41.730 40.800 -0.069 0.000 1.203 172 D HN 0.482 nan 8.370 nan 0.000 0.430 173 K N 2.812 123.256 120.400 0.072 0.000 2.001 173 K HA -0.164 4.172 4.320 0.026 0.000 0.214 173 K C 1.987 178.415 176.600 -0.287 0.000 1.050 173 K CA 1.392 57.668 56.287 -0.017 0.000 0.934 173 K CB -0.170 32.395 32.500 0.108 0.000 0.718 173 K HN 0.803 nan 8.250 nan 0.000 0.443 174 W N 0.956 121.926 121.300 -0.550 0.000 2.321 174 W HA -0.205 4.470 4.660 0.025 0.000 0.306 174 W C 1.367 177.729 176.519 -0.262 0.000 1.217 174 W CA 0.896 57.725 57.345 -0.860 0.000 1.257 174 W CB -1.045 28.088 29.460 -0.546 0.000 1.145 174 W HN -0.088 nan 8.180 nan 0.000 0.509 175 V N 3.250 122.502 119.914 -1.102 0.000 2.392 175 V HA -0.310 3.826 4.120 0.026 0.000 0.249 175 V C 2.438 178.251 176.094 -0.468 0.000 1.059 175 V CA 2.565 64.210 62.300 -1.092 0.000 1.051 175 V CB -0.831 30.328 31.823 -1.106 0.000 0.658 175 V HN 0.440 nan 8.190 nan 0.000 0.455 176 I N -1.679 118.703 120.570 -0.314 0.000 3.956 176 I HA 0.494 4.680 4.170 0.026 0.000 0.333 176 I C 1.067 177.168 176.117 -0.025 0.000 1.302 176 I CA -0.152 61.023 61.300 -0.208 0.000 1.122 176 I CB -0.214 37.738 38.000 -0.081 0.000 1.013 176 I HN 0.064 nan 8.210 nan 0.000 0.405 177 A N 1.880 124.738 122.820 0.064 0.000 2.498 177 A HA 0.590 4.926 4.320 0.026 0.000 0.239 177 A C 0.694 178.479 177.584 0.334 0.000 1.068 177 A CA 0.429 52.637 52.037 0.285 0.000 0.766 177 A CB -0.145 19.119 19.000 0.441 0.000 1.003 177 A HN 0.508 nan 8.150 nan 0.000 0.497 178 G N 0.014 109.000 108.800 0.309 0.000 2.671 178 G HA2 0.474 4.450 3.960 0.026 0.000 0.275 178 G HA3 0.474 4.450 3.960 0.026 0.000 0.275 178 G C 0.053 175.100 174.900 0.245 0.000 1.368 178 G CA 0.325 45.504 45.100 0.132 0.000 1.044 178 G HN 0.711 nan 8.290 nan 0.000 0.543 179 D N -1.758 118.660 120.400 0.030 0.000 2.441 179 D HA 0.095 4.751 4.640 0.026 0.000 0.210 179 D C 0.669 177.139 176.300 0.284 0.000 1.102 179 D CA -0.019 53.940 54.000 -0.070 0.000 0.840 179 D CB 0.120 40.656 40.800 -0.440 0.000 0.990 179 D HN 0.188 nan 8.370 nan 0.000 0.505 180 L N 0.951 122.376 121.223 0.336 0.000 2.331 180 L HA 0.679 5.035 4.340 0.026 0.000 0.275 180 L C 0.603 177.710 176.870 0.396 0.000 1.022 180 L CA -1.469 53.584 54.840 0.355 0.000 0.812 180 L CB 1.672 43.872 42.059 0.236 0.000 1.257 180 L HN -0.077 nan 8.230 nan 0.000 0.435 181 A N 1.468 124.518 122.820 0.382 0.000 2.492 181 A HA 0.355 4.691 4.320 0.026 0.000 0.236 181 A C 1.134 178.826 177.584 0.179 0.000 1.078 181 A CA 0.510 52.712 52.037 0.276 0.000 0.773 181 A CB 0.216 19.451 19.000 0.391 0.000 1.023 181 A HN 0.978 nan 8.150 nan 0.000 0.504 182 G N -0.629 108.234 108.800 0.105 0.000 2.796 182 G HA2 0.378 4.354 3.960 0.026 0.000 0.210 182 G HA3 0.378 4.354 3.960 0.026 0.000 0.210 182 G C 0.461 175.420 174.900 0.098 0.000 1.146 182 G CA 0.997 46.154 45.100 0.095 0.000 0.779 182 G HN 1.562 nan 8.290 nan 0.000 0.535 183 S N -2.207 113.560 115.700 0.113 0.000 2.570 183 S HA 0.665 5.151 4.470 0.026 0.000 0.270 183 S C 0.588 175.264 174.600 0.127 0.000 1.149 183 S CA 0.067 58.324 58.200 0.096 0.000 0.837 183 S CB 1.483 64.717 63.200 0.057 0.000 1.124 183 S HN 0.276 nan 8.310 nan 0.000 0.465 184 G N 1.728 110.588 108.800 0.100 0.000 2.695 184 G HA2 0.040 4.016 3.960 0.026 0.000 0.219 184 G HA3 0.040 4.016 3.960 0.026 0.000 0.219 184 G C 1.086 176.024 174.900 0.063 0.000 1.295 184 G CA 0.557 45.723 45.100 0.109 0.000 0.882 184 G HN 0.826 nan 8.290 nan 0.000 0.570 185 N N 1.265 119.984 118.700 0.032 0.000 2.364 185 N HA -0.090 4.666 4.740 0.026 0.000 0.183 185 N C 1.602 177.095 175.510 -0.029 0.000 1.022 185 N CA 2.027 55.080 53.050 0.003 0.000 0.883 185 N CB -0.914 37.575 38.487 0.004 0.000 0.965 185 N HN 0.383 nan 8.380 nan 0.000 0.438 186 T N -4.017 110.517 114.554 -0.032 0.000 3.145 186 T HA 0.079 4.445 4.350 0.026 0.000 0.255 186 T C 0.331 174.941 174.700 -0.149 0.000 1.039 186 T CA 0.146 62.203 62.100 -0.073 0.000 0.928 186 T CB -1.255 67.590 68.868 -0.039 0.000 1.029 186 T HN 0.366 nan 8.240 nan 0.000 0.554 187 T N 0.870 115.328 114.554 -0.160 0.000 3.290 187 T HA -0.243 4.123 4.350 0.026 0.000 0.422 187 T C -0.195 174.233 174.700 -0.452 0.000 0.771 187 T CA 0.368 62.230 62.100 -0.396 0.000 2.100 187 T CB -2.455 65.934 68.868 -0.799 0.000 1.676 187 T HN 0.676 nan 8.240 nan 0.000 0.613 188 N N 0.391 119.047 118.700 -0.073 0.000 2.466 188 N HA 0.538 5.294 4.740 0.026 0.000 0.294 188 N C 0.476 175.968 175.510 -0.029 0.000 1.129 188 N CA -0.886 52.131 53.050 -0.055 0.000 0.931 188 N CB 1.103 39.576 38.487 -0.024 0.000 1.193 188 N HN 0.445 nan 8.380 nan 0.000 0.500 189 I N 0.596 120.989 120.570 -0.294 0.000 2.575 189 I HA 0.165 4.351 4.170 0.026 0.000 0.285 189 I C 1.181 177.114 176.117 -0.308 0.000 1.085 189 I CA -0.193 60.606 61.300 -0.835 0.000 1.403 189 I CB 0.899 38.322 38.000 -0.962 0.000 1.409 189 I HN 0.411 nan 8.210 nan 0.000 0.557 190 G N 3.417 112.107 108.800 -0.182 0.000 2.389 190 G HA2 0.497 4.473 3.960 0.026 0.000 0.328 190 G HA3 0.497 4.473 3.960 0.026 0.000 0.328 190 G C -0.210 174.781 174.900 0.152 0.000 1.133 190 G CA -0.448 44.693 45.100 0.068 0.000 0.891 190 G HN 0.691 nan 8.290 nan 0.000 0.485 191 S N 1.193 117.040 115.700 0.245 0.000 2.652 191 S HA 0.555 5.041 4.470 0.026 0.000 0.267 191 S C 0.923 175.674 174.600 0.251 0.000 1.201 191 S CA -0.652 57.736 58.200 0.313 0.000 0.996 191 S CB 0.431 63.986 63.200 0.592 0.000 1.054 191 S HN 0.883 nan 8.310 nan 0.000 0.561 192 I N -1.231 119.427 120.570 0.146 0.000 3.138 192 I HA 0.281 4.467 4.170 0.026 0.000 0.288 192 I C 0.498 176.729 176.117 0.190 0.000 1.148 192 I CA -0.608 60.710 61.300 0.030 0.000 1.315 192 I CB 0.246 38.111 38.000 -0.226 0.000 1.426 192 I HN 0.808 nan 8.210 nan 0.000 0.615 193 H N 2.655 121.734 119.070 0.016 0.000 2.691 193 H HA 0.696 5.268 4.556 0.026 0.000 0.281 193 H C -1.066 174.248 175.328 -0.024 0.000 1.121 193 H CA -0.559 55.524 56.048 0.058 0.000 1.254 193 H CB 0.667 30.442 29.762 0.021 0.000 1.390 193 H HN 0.876 nan 8.280 nan 0.000 0.491 194 A N 4.445 127.225 122.820 -0.068 0.000 2.552 194 A HA 0.375 4.711 4.320 0.026 0.000 0.288 194 A C -1.168 176.426 177.584 0.016 0.000 1.193 194 A CA -0.857 51.031 52.037 -0.249 0.000 0.713 194 A CB 1.228 20.005 19.000 -0.371 0.000 1.305 194 A HN 0.749 nan 8.150 nan 0.000 0.424 195 H N -0.142 118.953 119.070 0.042 0.000 2.615 195 H HA 0.173 4.744 4.556 0.025 0.000 0.363 195 H C 0.839 176.345 175.328 0.297 0.000 1.148 195 H CA 0.509 56.636 56.048 0.130 0.000 1.401 195 H CB 0.403 30.195 29.762 0.049 0.000 1.461 195 H HN 0.772 nan 8.280 nan 0.000 0.588 196 Y N 2.884 123.382 120.300 0.330 0.000 2.173 196 Y HA -0.381 4.184 4.550 0.025 0.000 0.282 196 Y C 2.294 178.323 175.900 0.215 0.000 1.192 196 Y CA 3.195 61.470 58.100 0.292 0.000 1.176 196 Y CB -0.378 38.184 38.460 0.169 0.000 0.969 196 Y HN 0.707 nan 8.280 nan 0.000 0.519 197 K N 0.078 120.505 120.400 0.046 0.000 2.147 197 K HA -0.173 4.163 4.320 0.026 0.000 0.205 197 K C 1.714 178.204 176.600 -0.183 0.000 1.049 197 K CA 1.912 58.120 56.287 -0.132 0.000 0.936 197 K CB -1.056 31.442 32.500 -0.002 0.000 0.722 197 K HN 0.572 nan 8.250 nan 0.000 0.446 198 D N -0.715 119.610 120.400 -0.125 0.000 2.178 198 D HA -0.009 4.646 4.640 0.026 0.000 0.202 198 D C 1.642 177.674 176.300 -0.447 0.000 0.974 198 D CA 0.816 54.653 54.000 -0.273 0.000 0.841 198 D CB -0.187 40.423 40.800 -0.317 0.000 0.953 198 D HN 0.516 nan 8.370 nan 0.000 0.478 199 F N 0.462 120.135 119.950 -0.461 0.000 2.163 199 F HA -0.113 4.433 4.527 0.031 0.000 0.297 199 F C 2.496 177.807 175.800 -0.816 0.000 1.094 199 F CA 0.404 57.944 58.000 -0.766 0.000 1.290 199 F CB -0.654 37.598 39.000 -1.246 0.000 1.017 199 F HN -0.182 nan 8.300 nan 0.000 0.483 200 V N 0.063 119.643 119.914 -0.557 0.000 2.261 200 V HA -0.280 3.856 4.120 0.026 0.000 0.246 200 V C 1.885 177.803 176.094 -0.294 0.000 1.047 200 V CA 2.072 64.124 62.300 -0.414 0.000 1.015 200 V CB -0.633 30.946 31.823 -0.408 0.000 0.642 200 V HN 0.323 nan 8.190 nan 0.000 0.446 201 E N -0.059 119.977 120.200 -0.272 0.000 2.482 201 E HA 0.168 4.534 4.350 0.026 0.000 0.196 201 E C 1.446 177.902 176.600 -0.240 0.000 1.047 201 E CA 0.505 56.777 56.400 -0.213 0.000 0.869 201 E CB -0.022 29.576 29.700 -0.170 0.000 0.836 201 E HN 0.682 nan 8.360 nan 0.000 0.520 202 G N 2.039 110.648 108.800 -0.317 0.000 2.272 202 G HA2 -0.296 3.680 3.960 0.026 0.000 0.280 202 G HA3 -0.296 3.680 3.960 0.026 0.000 0.280 202 G C 0.012 174.723 174.900 -0.315 0.000 1.067 202 G CA 0.277 45.166 45.100 -0.351 0.000 0.902 202 G HN 0.059 nan 8.290 nan 0.000 0.500 203 K N 0.305 120.515 120.400 -0.316 0.000 2.278 203 K HA 0.525 4.861 4.320 0.026 0.000 0.237 203 K C 1.378 177.807 176.600 -0.285 0.000 1.229 203 K CA 0.204 56.337 56.287 -0.257 0.000 1.155 203 K CB 0.495 32.860 32.500 -0.226 0.000 1.590 203 K HN 0.989 nan 8.250 nan 0.000 0.290 204 G N 0.299 108.945 108.800 -0.257 0.000 2.509 204 G HA2 0.441 4.417 3.960 0.026 0.000 0.269 204 G HA3 0.441 4.417 3.960 0.026 0.000 0.269 204 G C 0.936 175.737 174.900 -0.164 0.000 1.416 204 G CA -0.287 44.679 45.100 -0.224 0.000 1.052 204 G HN 0.587 nan 8.290 nan 0.000 0.542 205 I N -4.289 116.175 120.570 -0.178 0.000 4.124 205 I HA 0.471 4.656 4.170 0.026 0.000 0.311 205 I C -0.132 175.871 176.117 -0.190 0.000 1.259 205 I CA -0.373 60.784 61.300 -0.238 0.000 1.315 205 I CB 0.303 38.072 38.000 -0.385 0.000 1.223 205 I HN 0.047 nan 8.210 nan 0.000 0.441 206 F N 3.264 123.279 119.950 0.107 0.000 2.484 206 F HA 0.121 4.663 4.527 0.024 0.000 0.360 206 F C 1.468 177.437 175.800 0.281 0.000 1.101 206 F CA -0.013 58.110 58.000 0.206 0.000 1.251 206 F CB 0.526 39.737 39.000 0.352 0.000 1.132 206 F HN 0.056 nan 8.300 nan 0.000 0.570 207 D N 0.580 121.230 120.400 0.417 0.000 2.224 207 D HA -0.040 4.615 4.640 0.026 0.000 0.205 207 D C 0.203 176.663 176.300 0.267 0.000 0.965 207 D CA 1.137 55.311 54.000 0.290 0.000 0.852 207 D CB 0.339 41.259 40.800 0.200 0.000 0.947 207 D HN 0.440 nan 8.370 nan 0.000 0.494 208 S N -2.214 113.587 115.700 0.170 0.000 2.611 208 S HA 0.175 4.661 4.470 0.026 0.000 0.268 208 S C 0.444 174.645 174.600 -0.666 0.000 1.156 208 S CA -0.779 57.219 58.200 -0.338 0.000 0.817 208 S CB 1.112 64.202 63.200 -0.184 0.000 1.122 208 S HN 0.037 nan 8.310 nan 0.000 0.466 209 E N 0.340 119.744 120.200 -1.325 0.000 2.204 209 E HA -0.161 4.205 4.350 0.026 0.000 0.194 209 E C 1.196 177.663 176.600 -0.222 0.000 0.989 209 E CA 1.544 57.385 56.400 -0.933 0.000 0.824 209 E CB -0.219 28.788 29.700 -1.155 0.000 0.756 209 E HN 0.715 nan 8.360 nan 0.000 0.477 210 D N 0.458 120.734 120.400 -0.207 0.000 2.097 210 D HA -0.207 4.449 4.640 0.026 0.000 0.197 210 D C 1.930 178.219 176.300 -0.018 0.000 0.984 210 D CA 1.374 55.340 54.000 -0.057 0.000 0.826 210 D CB -0.008 40.773 40.800 -0.032 0.000 0.973 210 D HN 0.241 nan 8.370 nan 0.000 0.460 211 E N -1.287 118.912 120.200 -0.001 0.000 2.077 211 E HA -0.182 4.184 4.350 0.026 0.000 0.193 211 E C 1.895 178.347 176.600 -0.247 0.000 0.989 211 E CA 0.721 57.160 56.400 0.064 0.000 0.800 211 E CB -0.277 29.569 29.700 0.244 0.000 0.746 211 E HN 0.423 nan 8.360 nan 0.000 0.452 212 F N 1.292 120.897 119.950 -0.575 0.000 2.046 212 F HA -0.205 4.336 4.527 0.023 0.000 0.297 212 F C 1.867 177.452 175.800 -0.360 0.000 1.123 212 F CA 1.463 58.849 58.000 -1.022 0.000 1.199 212 F CB -0.546 38.182 39.000 -0.453 0.000 0.972 212 F HN -0.019 nan 8.300 nan 0.000 0.474 213 L N 0.282 121.189 121.223 -0.527 0.000 2.012 213 L HA -0.259 4.097 4.340 0.026 0.000 0.210 213 L C 2.323 179.020 176.870 -0.288 0.000 1.073 213 L CA 2.100 56.654 54.840 -0.477 0.000 0.748 213 L CB -0.868 41.147 42.059 -0.074 0.000 0.891 213 L HN 0.259 nan 8.230 nan 0.000 0.431 214 D N -1.127 119.185 120.400 -0.147 0.000 2.117 214 D HA -0.278 4.378 4.640 0.026 0.000 0.197 214 D C 2.054 178.279 176.300 -0.125 0.000 0.987 214 D CA 1.187 55.177 54.000 -0.016 0.000 0.829 214 D CB -0.109 40.792 40.800 0.169 0.000 0.961 214 D HN 0.290 nan 8.370 nan 0.000 0.460 215 Y N -0.627 119.327 120.300 -0.575 0.000 2.128 215 Y HA -0.185 4.380 4.550 0.025 0.000 0.284 215 Y C 1.694 177.199 175.900 -0.659 0.000 1.154 215 Y CA 1.873 59.431 58.100 -0.903 0.000 1.149 215 Y CB -0.513 37.317 38.460 -1.050 0.000 0.976 215 Y HN 0.097 nan 8.280 nan 0.000 0.505 216 W N 0.052 121.204 121.300 -0.247 0.000 2.584 216 W HA 0.043 4.725 4.660 0.036 0.000 0.264 216 W C 2.265 178.641 176.519 -0.238 0.000 1.264 216 W CA 0.661 57.825 57.345 -0.303 0.000 1.306 216 W CB -0.063 29.145 29.460 -0.419 0.000 1.110 216 W HN -0.141 nan 8.180 nan 0.000 0.606 217 R N 0.053 120.508 120.500 -0.074 0.000 2.276 217 R HA 0.014 4.370 4.340 0.026 0.000 0.203 217 R C 0.934 177.213 176.300 -0.034 0.000 1.017 217 R CA 0.735 56.813 56.100 -0.036 0.000 1.010 217 R CB -0.153 30.124 30.300 -0.039 0.000 0.900 217 R HN 0.180 nan 8.270 nan 0.000 0.469 218 N N -0.726 117.913 118.700 -0.101 0.000 2.170 218 N HA -0.037 4.719 4.740 0.026 0.000 0.222 218 N C -0.933 174.302 175.510 -0.459 0.000 1.218 218 N CA -0.095 52.848 53.050 -0.179 0.000 0.889 218 N CB 0.707 39.133 38.487 -0.102 0.000 1.083 218 N HN 0.093 nan 8.380 nan 0.000 0.520 219 Y N 3.049 122.973 120.300 -0.628 0.000 2.436 219 Y HA 0.029 4.596 4.550 0.028 0.000 0.336 219 Y C 0.581 176.163 175.900 -0.530 0.000 1.049 219 Y CA -0.040 57.530 58.100 -0.884 0.000 1.294 219 Y CB 0.425 38.275 38.460 -1.018 0.000 1.179 219 Y HN -0.088 nan 8.280 nan 0.000 0.520 220 E N 5.484 125.211 120.200 -0.790 0.000 2.374 220 E HA 0.090 4.456 4.350 0.026 0.000 0.260 220 E C 0.757 177.213 176.600 -0.239 0.000 1.101 220 E CA -0.175 55.971 56.400 -0.424 0.000 0.907 220 E CB 0.820 30.240 29.700 -0.466 0.000 1.014 220 E HN 0.815 nan 8.360 nan 0.000 0.427 221 R N 0.131 120.640 120.500 0.015 0.000 2.115 221 R HA -0.030 4.325 4.340 0.026 0.000 0.226 221 R C 1.143 177.491 176.300 0.080 0.000 1.100 221 R CA 1.181 57.386 56.100 0.175 0.000 0.980 221 R CB -0.120 30.252 30.300 0.119 0.000 0.875 221 R HN 0.592 nan 8.270 nan 0.000 0.445 222 T N -3.584 110.947 114.554 -0.038 0.000 2.908 222 T HA 0.281 4.647 4.350 0.026 0.000 0.290 222 T C 0.852 175.486 174.700 -0.109 0.000 1.034 222 T CA -0.891 61.186 62.100 -0.038 0.000 1.010 222 T CB 2.123 70.974 68.868 -0.027 0.000 1.068 222 T HN -0.153 nan 8.240 nan 0.000 0.481 223 S N 0.822 116.478 115.700 -0.074 0.000 2.402 223 S HA -0.158 4.328 4.470 0.026 0.000 0.233 223 S C 2.769 177.307 174.600 -0.103 0.000 1.030 223 S CA 1.991 60.135 58.200 -0.093 0.000 1.003 223 S CB -0.943 62.233 63.200 -0.040 0.000 0.813 223 S HN 0.940 nan 8.310 nan 0.000 0.477 224 Q N 0.890 120.643 119.800 -0.079 0.000 2.061 224 Q HA 0.026 4.382 4.340 0.026 0.000 0.204 224 Q C 2.609 178.547 176.000 -0.102 0.000 0.984 224 Q CA 1.985 57.745 55.803 -0.072 0.000 0.846 224 Q CB -1.816 26.891 28.738 -0.052 0.000 0.902 224 Q HN 0.685 nan 8.270 nan 0.000 0.421 225 L N 0.632 121.777 121.223 -0.131 0.000 2.027 225 L HA -0.022 4.334 4.340 0.026 0.000 0.206 225 L C 2.729 179.447 176.870 -0.252 0.000 1.074 225 L CA 2.329 57.067 54.840 -0.170 0.000 0.745 225 L CB -1.452 40.501 42.059 -0.176 0.000 0.898 225 L HN 0.622 nan 8.230 nan 0.000 0.433 226 R N -0.025 120.277 120.500 -0.331 0.000 2.105 226 R HA -0.155 4.201 4.340 0.026 0.000 0.239 226 R C 2.085 178.211 176.300 -0.291 0.000 1.135 226 R CA 1.483 57.310 56.100 -0.456 0.000 0.967 226 R CB -0.571 29.404 30.300 -0.542 0.000 0.861 226 R HN 0.753 nan 8.270 nan 0.000 0.442 227 N N 0.196 118.788 118.700 -0.179 0.000 2.519 227 N HA -0.145 4.611 4.740 0.026 0.000 0.186 227 N C 1.152 176.618 175.510 -0.073 0.000 1.062 227 N CA 1.383 54.373 53.050 -0.100 0.000 0.910 227 N CB -0.010 38.438 38.487 -0.064 0.000 0.958 227 N HN 0.500 nan 8.380 nan 0.000 0.445 228 D N 0.395 120.734 120.400 -0.101 0.000 2.366 228 D HA 0.085 4.741 4.640 0.026 0.000 0.205 228 D C 1.736 178.013 176.300 -0.039 0.000 1.022 228 D CA 0.385 54.353 54.000 -0.053 0.000 0.868 228 D CB 0.295 41.062 40.800 -0.055 0.000 0.953 228 D HN 0.224 nan 8.370 nan 0.000 0.514 229 K N -1.857 118.451 120.400 -0.154 0.000 2.446 229 K HA 0.407 4.743 4.320 0.026 0.000 0.238 229 K C -0.613 175.941 176.600 -0.077 0.000 1.193 229 K CA 0.196 56.352 56.287 -0.218 0.000 0.782 229 K CB 1.109 33.215 32.500 -0.656 0.000 1.506 229 K HN 0.525 nan 8.250 nan 0.000 0.417 230 Y N -1.714 118.396 120.300 -0.317 0.000 2.573 230 Y HA 0.406 4.971 4.550 0.026 0.000 0.328 230 Y C -0.726 175.021 175.900 -0.254 0.000 1.170 230 Y CA -1.090 56.893 58.100 -0.194 0.000 1.078 230 Y CB 0.549 38.936 38.460 -0.122 0.000 1.341 230 Y HN -0.006 nan 8.280 nan 0.000 0.459 231 N N 1.228 119.978 118.700 0.083 0.000 2.181 231 N HA 0.085 4.841 4.740 0.026 0.000 0.207 231 N C -0.977 174.698 175.510 0.276 0.000 1.182 231 N CA 0.312 53.390 53.050 0.047 0.000 0.893 231 N CB 0.584 39.079 38.487 0.013 0.000 1.032 231 N HN 0.869 nan 8.380 nan 0.000 0.513 232 N N -0.949 117.970 118.700 0.364 0.000 3.106 232 N HA 0.144 4.900 4.740 0.026 0.000 0.253 232 N C 0.365 176.099 175.510 0.373 0.000 1.506 232 N CA -0.710 52.542 53.050 0.336 0.000 0.876 232 N CB 0.602 39.191 38.487 0.170 0.000 1.452 232 N HN -0.276 nan 8.380 nan 0.000 0.542 233 I N 0.324 120.976 120.570 0.136 0.000 2.163 233 I HA -0.182 4.004 4.170 0.026 0.000 0.243 233 I C 1.586 177.824 176.117 0.201 0.000 1.085 233 I CA 1.804 63.164 61.300 0.100 0.000 1.347 233 I CB -0.560 37.338 38.000 -0.169 0.000 1.044 233 I HN 0.636 nan 8.210 nan 0.000 0.408 234 S N 0.105 115.880 115.700 0.125 0.000 2.368 234 S HA -0.195 4.291 4.470 0.026 0.000 0.225 234 S C 1.858 176.538 174.600 0.133 0.000 1.030 234 S CA 1.512 59.775 58.200 0.106 0.000 0.999 234 S CB -0.439 62.800 63.200 0.066 0.000 0.844 234 S HN 0.558 nan 8.310 nan 0.000 0.459 235 E N -0.117 120.188 120.200 0.174 0.000 2.150 235 E HA -0.152 4.214 4.350 0.026 0.000 0.193 235 E C 1.839 178.566 176.600 0.213 0.000 0.985 235 E CA 1.023 57.542 56.400 0.198 0.000 0.814 235 E CB -0.204 29.628 29.700 0.221 0.000 0.752 235 E HN 0.716 nan 8.360 nan 0.000 0.466 236 Y N 1.675 121.959 120.300 -0.028 0.000 2.242 236 Y HA -0.113 4.454 4.550 0.028 0.000 0.291 236 Y C 2.033 177.939 175.900 0.010 0.000 1.137 236 Y CA 1.347 59.198 58.100 -0.415 0.000 1.181 236 Y CB -0.011 38.039 38.460 -0.684 0.000 0.989 236 Y HN -0.201 nan 8.280 nan 0.000 0.527 237 R N 0.317 120.782 120.500 -0.058 0.000 2.096 237 R HA -0.180 4.176 4.340 0.026 0.000 0.235 237 R C 2.292 178.556 176.300 -0.061 0.000 1.127 237 R CA 1.365 57.390 56.100 -0.125 0.000 0.968 237 R CB -0.484 29.841 30.300 0.041 0.000 0.861 237 R HN 0.448 nan 8.270 nan 0.000 0.440 238 N N -0.021 118.705 118.700 0.044 0.000 2.188 238 N HA -0.186 4.569 4.740 0.026 0.000 0.184 238 N C 1.559 177.159 175.510 0.151 0.000 1.018 238 N CA 0.959 54.077 53.050 0.114 0.000 0.858 238 N CB -0.038 38.523 38.487 0.123 0.000 0.989 238 N HN 0.267 nan 8.380 nan 0.000 0.426 239 W N 1.996 123.258 121.300 -0.063 0.000 2.358 239 W HA -0.057 4.620 4.660 0.029 0.000 0.303 239 W C 1.977 178.411 176.519 -0.141 0.000 1.208 239 W CA 0.754 58.063 57.345 -0.059 0.000 1.274 239 W CB -0.301 29.159 29.460 -0.001 0.000 1.138 239 W HN -0.035 nan 8.180 nan 0.000 0.515 240 I N 0.225 120.595 120.570 -0.332 0.000 2.127 240 I HA -0.325 3.861 4.170 0.026 0.000 0.241 240 I C 2.348 178.273 176.117 -0.320 0.000 1.075 240 I CA 1.950 62.971 61.300 -0.465 0.000 1.334 240 I CB -1.982 35.796 38.000 -0.370 0.000 1.040 240 I HN 0.157 nan 8.210 nan 0.000 0.405 241 Y N 2.567 122.718 120.300 -0.248 0.000 2.165 241 Y HA -0.198 4.367 4.550 0.026 0.000 0.286 241 Y C 2.579 178.370 175.900 -0.182 0.000 1.155 241 Y CA 1.621 59.617 58.100 -0.174 0.000 1.164 241 Y CB -0.441 37.954 38.460 -0.109 0.000 0.978 241 Y HN 0.049 nan 8.280 nan 0.000 0.513 242 R N 0.288 120.551 120.500 -0.395 0.000 2.357 242 R HA 0.057 4.413 4.340 0.026 0.000 0.202 242 R C 1.196 177.221 176.300 -0.459 0.000 1.047 242 R CA 0.757 56.585 56.100 -0.453 0.000 1.034 242 R CB -0.551 29.640 30.300 -0.182 0.000 0.875 242 R HN 0.637 nan 8.270 nan 0.000 0.473 243 G N 1.524 110.023 108.800 -0.503 0.000 2.140 243 G HA2 -0.318 3.657 3.960 0.026 0.000 0.211 243 G HA3 -0.318 3.657 3.960 0.026 0.000 0.211 243 G C -0.118 174.455 174.900 -0.546 0.000 1.013 243 G CA -0.125 44.710 45.100 -0.441 0.000 0.705 243 G HN 0.392 nan 8.290 nan 0.000 0.508 244 R N -1.570 118.353 120.500 -0.962 0.000 3.332 244 R HA -0.216 4.140 4.340 0.026 0.000 0.263 244 R C 0.639 176.533 176.300 -0.677 0.000 1.053 244 R CA 1.872 57.034 56.100 -1.563 0.000 0.705 244 R CB -1.860 27.830 30.300 -1.016 0.000 1.166 244 R HN 1.178 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.107 120.400 -0.489 0.000 2.780 245 K HA 0.000 4.336 4.320 0.026 0.000 0.191 245 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 245 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543