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 3g5a_1_C DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIXXXXXX XXXXXXXXFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE RIKKK 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.019 176.094 -0.124 0.000 1.182 0 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 0 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 1 M N 3.494 123.011 119.600 -0.138 0.000 2.528 1 M HA 0.630 5.111 4.480 0.001 0.000 0.321 1 M C -0.071 176.175 176.300 -0.089 0.000 1.153 1 M CA -0.692 54.537 55.300 -0.118 0.000 0.951 1 M CB 2.707 35.223 32.600 -0.140 0.000 1.705 1 M HN 0.570 nan 8.290 nan 0.000 0.451 2 R N 0.832 121.287 120.500 -0.075 0.000 2.594 2 R HA 0.100 4.441 4.340 0.001 0.000 0.272 2 R C 1.034 177.282 176.300 -0.085 0.000 1.074 2 R CA -0.477 55.589 56.100 -0.056 0.000 1.105 2 R CB 0.529 30.809 30.300 -0.035 0.000 1.008 2 R HN 0.550 nan 8.270 nan 0.000 0.472 3 L N 3.052 124.240 121.223 -0.060 0.000 2.042 3 L HA -0.105 4.235 4.340 0.001 0.000 0.210 3 L C 2.015 178.660 176.870 -0.374 0.000 1.076 3 L CA 2.421 57.199 54.840 -0.102 0.000 0.749 3 L CB -0.982 41.104 42.059 0.045 0.000 0.893 3 L HN 0.895 nan 8.230 nan 0.000 0.432 4 G N -1.159 107.369 108.800 -0.453 0.000 2.440 4 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 4 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 4 G C 1.283 175.929 174.900 -0.424 0.000 1.154 4 G CA 0.928 45.618 45.100 -0.683 0.000 0.767 4 G HN 0.442 nan 8.290 nan 0.000 0.552 5 D N 0.952 121.194 120.400 -0.264 0.000 2.117 5 D HA -0.013 4.628 4.640 0.001 0.000 0.198 5 D C 2.829 178.963 176.300 -0.278 0.000 0.982 5 D CA 1.215 55.062 54.000 -0.254 0.000 0.828 5 D CB -0.511 40.198 40.800 -0.151 0.000 0.967 5 D HN 0.308 nan 8.370 nan 0.000 0.464 6 A N 1.092 123.782 122.820 -0.216 0.000 1.902 6 A HA -0.046 4.275 4.320 0.001 0.000 0.217 6 A C 2.317 179.797 177.584 -0.173 0.000 1.181 6 A CA 2.236 54.192 52.037 -0.135 0.000 0.623 6 A CB -0.715 18.269 19.000 -0.027 0.000 0.818 6 A HN 0.236 nan 8.150 nan 0.000 0.443 7 A N -0.326 122.337 122.820 -0.262 0.000 1.902 7 A HA -0.178 4.143 4.320 0.001 0.000 0.217 7 A C 2.031 179.436 177.584 -0.298 0.000 1.181 7 A CA 1.863 53.804 52.037 -0.160 0.000 0.623 7 A CB -0.577 18.349 19.000 -0.124 0.000 0.818 7 A HN 0.681 nan 8.150 nan 0.000 0.443 8 E N -0.481 119.220 120.200 -0.832 0.000 2.058 8 E HA -0.226 4.125 4.350 0.001 0.000 0.194 8 E C 1.914 178.198 176.600 -0.526 0.000 0.997 8 E CA 1.438 57.045 56.400 -1.322 0.000 0.801 8 E CB -0.271 28.488 29.700 -1.567 0.000 0.746 8 E HN 0.426 nan 8.360 nan 0.000 0.450 9 L N 0.911 121.932 121.223 -0.336 0.000 2.021 9 L HA -0.253 4.087 4.340 0.001 0.000 0.215 9 L C 2.320 179.095 176.870 -0.159 0.000 1.074 9 L CA 2.031 56.768 54.840 -0.172 0.000 0.760 9 L CB -0.833 41.150 42.059 -0.126 0.000 0.889 9 L HN 0.365 nan 8.230 nan 0.000 0.433 10 C N -1.530 117.709 119.300 -0.102 0.000 2.446 10 C HA -0.163 4.298 4.460 0.001 0.000 0.277 10 C C 2.560 177.566 174.990 0.026 0.000 1.275 10 C CA 0.748 59.754 59.018 -0.021 0.000 1.727 10 C CB -1.248 26.510 27.740 0.030 0.000 2.010 10 C HN 0.733 nan 8.230 nan 0.000 0.486 11 Y N 2.868 123.130 120.300 -0.064 0.000 2.128 11 Y HA -0.180 4.370 4.550 0.001 0.000 0.284 11 Y C 2.278 178.176 175.900 -0.003 0.000 1.154 11 Y CA 1.980 60.093 58.100 0.022 0.000 1.149 11 Y CB -0.566 37.927 38.460 0.055 0.000 0.976 11 Y HN 0.320 nan 8.280 nan 0.000 0.505 12 N N 0.599 119.191 118.700 -0.179 0.000 2.106 12 N HA -0.145 4.596 4.740 0.001 0.000 0.188 12 N C 1.854 177.135 175.510 -0.382 0.000 1.029 12 N CA 1.843 54.765 53.050 -0.213 0.000 0.848 12 N CB -0.812 37.653 38.487 -0.035 0.000 1.007 12 N HN 0.557 nan 8.380 nan 0.000 0.423 13 L N -0.416 120.409 121.223 -0.662 0.000 2.093 13 L HA 0.072 4.413 4.340 0.001 0.000 0.208 13 L C 1.928 178.770 176.870 -0.046 0.000 1.085 13 L CA 1.604 55.989 54.840 -0.760 0.000 0.755 13 L CB -1.498 40.073 42.059 -0.813 0.000 0.904 13 L HN -0.094 nan 8.230 nan 0.000 0.435 14 T N -0.446 114.128 114.554 0.033 0.000 2.777 14 T HA -0.095 4.256 4.350 0.001 0.000 0.266 14 T C 2.020 176.798 174.700 0.129 0.000 1.040 14 T CA 1.606 63.857 62.100 0.252 0.000 1.141 14 T CB -0.327 68.669 68.868 0.214 0.000 0.868 14 T HN 0.473 nan 8.240 nan 0.000 0.444 15 S N 1.107 116.746 115.700 -0.102 0.000 2.368 15 S HA -0.099 4.371 4.470 0.001 0.000 0.224 15 S C 2.375 177.003 174.600 0.047 0.000 1.029 15 S CA 1.156 59.293 58.200 -0.105 0.000 0.988 15 S CB -0.457 62.554 63.200 -0.315 0.000 0.838 15 S HN 0.506 nan 8.310 nan 0.000 0.462 16 S N 0.162 115.929 115.700 0.111 0.000 2.356 16 S HA -0.166 4.305 4.470 0.001 0.000 0.223 16 S C 1.685 176.396 174.600 0.185 0.000 1.032 16 S CA 1.208 59.556 58.200 0.247 0.000 1.005 16 S CB -0.559 62.925 63.200 0.473 0.000 0.867 16 S HN 0.609 nan 8.310 nan 0.000 0.449 17 Y N 1.669 121.992 120.300 0.037 0.000 2.128 17 Y HA -0.079 4.472 4.550 0.001 0.000 0.284 17 Y C 2.021 177.875 175.900 -0.076 0.000 1.154 17 Y CA 1.932 59.909 58.100 -0.206 0.000 1.149 17 Y CB -0.285 38.175 38.460 -0.000 0.000 0.976 17 Y HN 0.248 nan 8.280 nan 0.000 0.505 18 L N -0.207 121.135 121.223 0.198 0.000 2.265 18 L HA -0.237 4.104 4.340 0.001 0.000 0.215 18 L C 1.927 178.802 176.870 0.007 0.000 1.117 18 L CA 1.281 56.188 54.840 0.112 0.000 0.782 18 L CB -0.390 41.733 42.059 0.106 0.000 0.914 18 L HN 0.351 nan 8.230 nan 0.000 0.441 19 Q N -0.364 119.435 119.800 -0.002 0.000 2.425 19 Q HA 0.139 4.480 4.340 0.001 0.000 0.204 19 Q C 0.377 176.334 176.000 -0.071 0.000 0.933 19 Q CA -0.097 55.699 55.803 -0.012 0.000 0.939 19 Q CB 0.322 29.083 28.738 0.038 0.000 1.044 19 Q HN 0.454 nan 8.270 nan 0.000 0.513 20 I N 1.520 121.983 120.570 -0.178 0.000 2.775 20 I HA -0.084 4.087 4.170 0.001 0.000 0.290 20 I C 0.279 176.231 176.117 -0.274 0.000 1.203 20 I CA -0.272 60.851 61.300 -0.295 0.000 1.433 20 I CB 0.559 38.197 38.000 -0.605 0.000 1.354 20 I HN 0.040 nan 8.210 nan 0.000 0.579 21 A N 6.563 129.231 122.820 -0.255 0.000 2.415 21 A HA 0.660 4.981 4.320 0.001 0.000 0.309 21 A C 0.167 177.588 177.584 -0.272 0.000 1.356 21 A CA -0.274 51.641 52.037 -0.203 0.000 0.998 21 A CB -0.250 18.668 19.000 -0.136 0.000 1.145 21 A HN 0.806 nan 8.150 nan 0.000 0.545 22 A N 2.882 125.557 122.820 -0.242 0.000 2.350 22 A HA 0.693 5.014 4.320 0.001 0.000 0.324 22 A C -0.009 177.480 177.584 -0.159 0.000 1.118 22 A CA -0.685 51.204 52.037 -0.247 0.000 0.783 22 A CB 0.631 19.474 19.000 -0.261 0.000 1.236 22 A HN 0.688 nan 8.150 nan 0.000 0.457 23 E N 0.862 120.978 120.200 -0.141 0.000 2.404 23 E HA 0.081 4.432 4.350 0.001 0.000 0.261 23 E C 1.420 177.971 176.600 -0.082 0.000 1.074 23 E CA 0.724 57.066 56.400 -0.098 0.000 0.917 23 E CB 0.882 30.531 29.700 -0.085 0.000 0.965 23 E HN 0.758 nan 8.360 nan 0.000 0.433 24 S N 0.993 116.655 115.700 -0.064 0.000 2.399 24 S HA -0.184 4.287 4.470 0.001 0.000 0.231 24 S C 0.900 175.471 174.600 -0.049 0.000 1.022 24 S CA 1.266 59.434 58.200 -0.054 0.000 0.983 24 S CB -0.120 63.053 63.200 -0.045 0.000 0.803 24 S HN 0.529 nan 8.310 nan 0.000 0.480 25 D N 2.326 122.698 120.400 -0.047 0.000 2.325 25 D HA 0.105 4.746 4.640 0.001 0.000 0.234 25 D C 0.585 176.860 176.300 -0.041 0.000 1.122 25 D CA 0.130 54.106 54.000 -0.040 0.000 0.850 25 D CB -0.475 40.304 40.800 -0.036 0.000 0.921 25 D HN 0.504 nan 8.370 nan 0.000 0.513 26 S N -0.909 114.761 115.700 -0.050 0.000 2.654 26 S HA 0.388 4.858 4.470 0.001 0.000 0.283 26 S C 1.367 175.956 174.600 -0.019 0.000 1.180 26 S CA -0.891 57.281 58.200 -0.048 0.000 1.021 26 S CB 1.263 64.415 63.200 -0.080 0.000 1.018 26 S HN 0.033 nan 8.310 nan 0.000 0.532 27 I N 1.099 121.677 120.570 0.012 0.000 2.208 27 I HA -0.182 3.989 4.170 0.001 0.000 0.245 27 I C 2.139 178.317 176.117 0.102 0.000 1.097 27 I CA 1.394 62.741 61.300 0.080 0.000 1.363 27 I CB -0.452 37.651 38.000 0.171 0.000 1.051 27 I HN 0.673 nan 8.210 nan 0.000 0.413 28 I N 0.773 121.390 120.570 0.079 0.000 2.163 28 I HA -0.328 3.843 4.170 0.001 0.000 0.243 28 I C 2.809 178.942 176.117 0.026 0.000 1.085 28 I CA 1.518 62.859 61.300 0.068 0.000 1.347 28 I CB -0.509 37.395 38.000 -0.160 0.000 1.044 28 I HN 0.206 nan 8.210 nan 0.000 0.408 29 A N -0.140 122.653 122.820 -0.045 0.000 1.908 29 A HA -0.303 4.018 4.320 0.001 0.000 0.218 29 A C 2.321 179.882 177.584 -0.038 0.000 1.181 29 A CA 1.927 53.934 52.037 -0.051 0.000 0.627 29 A CB -0.762 18.198 19.000 -0.068 0.000 0.818 29 A HN 0.521 nan 8.150 nan 0.000 0.445 30 Q N -0.880 118.897 119.800 -0.038 0.000 2.084 30 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 30 Q C 2.022 177.936 176.000 -0.143 0.000 0.978 30 Q CA 2.081 57.840 55.803 -0.074 0.000 0.844 30 Q CB -0.235 28.468 28.738 -0.057 0.000 0.898 30 Q HN 0.653 nan 8.270 nan 0.000 0.426 31 T N 0.790 115.283 114.554 -0.101 0.000 2.777 31 T HA -0.161 4.190 4.350 0.001 0.000 0.266 31 T C 1.675 176.253 174.700 -0.204 0.000 1.040 31 T CA 1.437 63.389 62.100 -0.246 0.000 1.141 31 T CB -0.159 68.707 68.868 -0.003 0.000 0.868 31 T HN 0.399 nan 8.240 nan 0.000 0.444 32 Q N 0.735 120.567 119.800 0.053 0.000 2.096 32 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 32 Q C 2.621 178.596 176.000 -0.041 0.000 0.982 32 Q CA 1.302 57.146 55.803 0.069 0.000 0.850 32 Q CB -0.204 28.581 28.738 0.078 0.000 0.901 32 Q HN 0.483 nan 8.270 nan 0.000 0.422 33 R N 0.299 120.751 120.500 -0.081 0.000 2.081 33 R HA -0.109 4.231 4.340 0.001 0.000 0.235 33 R C 2.346 178.567 176.300 -0.130 0.000 1.131 33 R CA 1.141 57.184 56.100 -0.093 0.000 0.960 33 R CB -0.480 29.765 30.300 -0.092 0.000 0.856 33 R HN 0.220 nan 8.270 nan 0.000 0.436 34 A N 1.606 124.268 122.820 -0.262 0.000 1.883 34 A HA -0.169 4.152 4.320 0.001 0.000 0.217 34 A C 2.205 179.757 177.584 -0.053 0.000 1.186 34 A CA 1.340 53.153 52.037 -0.372 0.000 0.624 34 A CB -0.556 17.649 19.000 -1.325 0.000 0.822 34 A HN 0.177 nan 8.150 nan 0.000 0.444 35 I N 0.208 120.710 120.570 -0.113 0.000 2.118 35 I HA -0.328 3.843 4.170 0.001 0.000 0.241 35 I C 2.204 178.384 176.117 0.104 0.000 1.070 35 I CA 1.539 62.903 61.300 0.107 0.000 1.327 35 I CB -0.496 37.487 38.000 -0.028 0.000 1.034 35 I HN 0.314 nan 8.210 nan 0.000 0.405 36 N N 0.213 118.937 118.700 0.040 0.000 2.166 36 N HA -0.135 4.606 4.740 0.001 0.000 0.186 36 N C 1.862 177.385 175.510 0.022 0.000 1.019 36 N CA 1.822 54.891 53.050 0.031 0.000 0.856 36 N CB -0.594 37.897 38.487 0.006 0.000 0.993 36 N HN 0.356 nan 8.380 nan 0.000 0.426 37 T N 0.260 114.812 114.554 -0.003 0.000 2.777 37 T HA -0.074 4.277 4.350 0.001 0.000 0.266 37 T C 1.924 176.653 174.700 0.048 0.000 1.040 37 T CA 1.472 63.525 62.100 -0.079 0.000 1.141 37 T CB -0.519 68.115 68.868 -0.391 0.000 0.868 37 T HN 0.275 nan 8.240 nan 0.000 0.444 38 T N 2.010 116.720 114.554 0.261 0.000 2.684 38 T HA -0.096 4.254 4.350 0.001 0.000 0.267 38 T C 2.033 176.786 174.700 0.088 0.000 1.036 38 T CA 1.202 63.459 62.100 0.262 0.000 1.148 38 T CB -0.192 68.875 68.868 0.332 0.000 0.863 38 T HN 0.424 nan 8.240 nan 0.000 0.436 39 K N 0.806 121.249 120.400 0.072 0.000 2.057 39 K HA -0.049 4.272 4.320 0.001 0.000 0.207 39 K C 2.768 179.357 176.600 -0.019 0.000 1.049 39 K CA 1.318 57.622 56.287 0.028 0.000 0.931 39 K CB -0.297 32.243 32.500 0.066 0.000 0.714 39 K HN 0.180 nan 8.250 nan 0.000 0.440 40 S N 1.118 116.814 115.700 -0.006 0.000 2.356 40 S HA -0.126 4.345 4.470 0.001 0.000 0.223 40 S C 1.961 176.526 174.600 -0.058 0.000 1.032 40 S CA 1.023 59.207 58.200 -0.026 0.000 1.005 40 S CB -0.238 62.949 63.200 -0.022 0.000 0.867 40 S HN 0.197 nan 8.310 nan 0.000 0.449 41 I N 1.125 121.667 120.570 -0.047 0.000 2.163 41 I HA -0.216 3.954 4.170 0.001 0.000 0.243 41 I C 2.279 178.306 176.117 -0.150 0.000 1.085 41 I CA 1.262 62.528 61.300 -0.056 0.000 1.347 41 I CB -0.369 37.632 38.000 0.002 0.000 1.044 41 I HN 0.327 nan 8.210 nan 0.000 0.408 42 L N 0.167 121.249 121.223 -0.235 0.000 1.988 42 L HA -0.192 4.149 4.340 0.001 0.000 0.207 42 L C 2.491 178.887 176.870 -0.789 0.000 1.071 42 L CA 1.556 56.041 54.840 -0.592 0.000 0.744 42 L CB -0.448 41.249 42.059 -0.602 0.000 0.893 42 L HN 0.152 nan 8.230 nan 0.000 0.433 43 I N -0.066 120.250 120.570 -0.423 0.000 2.252 43 I HA -0.232 3.939 4.170 0.001 0.000 0.245 43 I C 2.016 178.072 176.117 -0.101 0.000 1.102 43 I CA 1.096 62.269 61.300 -0.211 0.000 1.385 43 I CB -0.310 37.708 38.000 0.030 0.000 1.064 43 I HN 0.348 nan 8.210 nan 0.000 0.414 44 N N 0.366 119.014 118.700 -0.086 0.000 2.368 44 N HA -0.058 4.683 4.740 0.001 0.000 0.176 44 N C 1.465 176.942 175.510 -0.056 0.000 1.021 44 N CA 0.963 53.991 53.050 -0.037 0.000 0.888 44 N CB 0.037 38.509 38.487 -0.025 0.000 0.995 44 N HN 0.449 nan 8.380 nan 0.000 0.437 45 E N -0.861 119.288 120.200 -0.085 0.000 2.434 45 E HA 0.159 4.510 4.350 0.001 0.000 0.207 45 E C 0.920 177.494 176.600 -0.043 0.000 0.929 45 E CA 0.463 56.828 56.400 -0.059 0.000 1.001 45 E CB 0.468 30.149 29.700 -0.031 0.000 1.016 45 E HN 0.145 nan 8.360 nan 0.000 0.502 46 T N 0.551 115.055 114.554 -0.084 0.000 2.990 46 T HA 0.028 4.379 4.350 0.001 0.000 0.237 46 T C 1.351 176.125 174.700 0.123 0.000 1.009 46 T CA 0.259 62.391 62.100 0.053 0.000 1.195 46 T CB -0.292 68.548 68.868 -0.046 0.000 0.885 46 T HN -0.027 nan 8.240 nan 0.000 0.424 47 F N 1.849 121.726 119.950 -0.122 0.000 2.154 47 F HA 0.037 4.565 4.527 0.001 0.000 0.301 47 F C -0.640 175.059 175.800 -0.167 0.000 1.087 47 F CA 0.210 58.037 58.000 -0.287 0.000 1.274 47 F CB -2.355 36.076 39.000 -0.948 0.000 1.009 47 F HN 0.229 nan 8.300 nan 0.000 0.485 48 P HA -0.136 nan 4.420 nan 0.000 0.222 48 P C 1.245 178.484 177.300 -0.102 0.000 1.147 48 P CA 1.707 64.824 63.100 0.028 0.000 0.790 48 P CB -0.039 31.663 31.700 0.003 0.000 0.780 49 K N -2.556 117.701 120.400 -0.238 0.000 2.168 49 K HA 0.047 4.368 4.320 0.001 0.000 0.201 49 K C 0.461 176.657 176.600 -0.674 0.000 1.049 49 K CA 0.601 56.498 56.287 -0.650 0.000 0.974 49 K CB 0.192 31.928 32.500 -1.273 0.000 0.792 49 K HN 0.128 nan 8.250 nan 0.000 0.463 50 W N 1.288 122.616 121.300 0.048 0.000 2.656 50 W HA 0.302 4.962 4.660 0.001 0.000 0.327 50 W C -0.241 176.344 176.519 0.110 0.000 1.041 50 W CA -1.278 56.114 57.345 0.078 0.000 1.229 50 W CB 1.440 30.952 29.460 0.087 0.000 1.397 50 W HN -0.122 nan 8.180 nan 0.000 0.479 51 S N 4.418 120.280 115.700 0.270 0.000 2.488 51 S HA 0.140 4.610 4.470 0.001 0.000 0.278 51 S C -0.959 173.734 174.600 0.155 0.000 1.259 51 S CA -0.891 57.411 58.200 0.170 0.000 1.061 51 S CB 0.740 64.011 63.200 0.120 0.000 0.910 51 S HN 0.204 nan 8.310 nan 0.000 0.491 52 P HA 0.075 nan 4.420 nan 0.000 0.245 52 P C 0.702 178.003 177.300 0.001 0.000 1.212 52 P CA 0.455 63.575 63.100 0.034 0.000 0.774 52 P CB 0.047 31.547 31.700 -0.333 0.000 0.999 53 L N -0.430 120.771 121.223 -0.037 0.000 2.537 53 L HA 0.154 4.495 4.340 0.001 0.000 0.224 53 L C 1.280 178.125 176.870 -0.042 0.000 1.065 53 L CA 0.515 55.293 54.840 -0.102 0.000 0.860 53 L CB -0.435 41.494 42.059 -0.218 0.000 1.086 53 L HN 0.048 nan 8.230 nan 0.000 0.482 54 N N -0.248 118.455 118.700 0.006 0.000 2.234 54 N HA 0.163 4.903 4.740 0.001 0.000 0.227 54 N C 1.046 176.577 175.510 0.036 0.000 1.151 54 N CA 0.447 53.509 53.050 0.019 0.000 0.865 54 N CB 0.839 39.344 38.487 0.030 0.000 1.066 54 N HN 0.157 nan 8.380 nan 0.000 0.515 55 G N 0.353 109.172 108.800 0.032 0.000 2.176 55 G HA2 -0.344 3.617 3.960 0.001 0.000 0.253 55 G HA3 -0.344 3.617 3.960 0.001 0.000 0.253 55 G C 0.748 175.675 174.900 0.046 0.000 0.979 55 G CA 0.375 45.482 45.100 0.011 0.000 0.641 55 G HN 0.415 nan 8.290 nan 0.000 0.530 56 E N -0.356 119.903 120.200 0.098 0.000 2.160 56 E HA -0.014 4.337 4.350 0.001 0.000 0.195 56 E C 1.025 177.696 176.600 0.118 0.000 0.991 56 E CA 0.903 57.392 56.400 0.147 0.000 0.810 56 E CB 0.060 29.904 29.700 0.241 0.000 0.742 56 E HN 0.679 nan 8.360 nan 0.000 0.466 57 I N 0.722 121.370 120.570 0.130 0.000 2.378 57 I HA 0.154 4.325 4.170 0.001 0.000 0.291 57 I C -0.178 175.987 176.117 0.080 0.000 0.992 57 I CA -0.437 60.929 61.300 0.110 0.000 1.154 57 I CB 1.968 40.119 38.000 0.250 0.000 1.315 57 I HN -0.174 nan 8.210 nan 0.000 0.448 58 S N 5.104 120.825 115.700 0.034 0.000 2.568 58 S HA 0.540 5.010 4.470 0.001 0.000 0.302 58 S C -0.876 173.717 174.600 -0.011 0.000 1.082 58 S CA -0.490 57.737 58.200 0.045 0.000 1.009 58 S CB 1.691 64.974 63.200 0.138 0.000 1.069 58 S HN 0.413 nan 8.310 nan 0.000 0.500 59 F N 2.279 122.147 119.950 -0.137 0.000 2.404 59 F HA 0.442 4.970 4.527 0.002 0.000 0.354 59 F C 0.412 176.177 175.800 -0.059 0.000 1.122 59 F CA -0.305 57.580 58.000 -0.192 0.000 1.080 59 F CB 1.000 39.811 39.000 -0.314 0.000 1.131 59 F HN 0.458 nan 8.300 nan 0.000 0.471 60 S N 6.377 121.940 115.700 -0.229 0.000 2.448 60 S HA 0.266 4.737 4.470 0.001 0.000 0.279 60 S C -1.370 173.374 174.600 0.239 0.000 1.195 60 S CA -0.147 58.075 58.200 0.036 0.000 1.051 60 S CB -0.138 63.053 63.200 -0.016 0.000 0.948 60 S HN 0.578 nan 8.310 nan 0.000 0.493 61 Y N 5.552 126.006 120.300 0.255 0.000 2.373 61 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 61 Y C 0.045 176.071 175.900 0.210 0.000 0.979 61 Y CA -1.068 57.205 58.100 0.287 0.000 1.080 61 Y CB 1.164 39.796 38.460 0.287 0.000 1.190 61 Y HN 0.744 nan 8.280 nan 0.000 0.446 62 N N 2.776 121.281 118.700 -0.325 0.000 2.305 62 N HA 0.230 4.971 4.740 0.001 0.000 0.248 62 N C 0.938 176.127 175.510 -0.536 0.000 1.290 62 N CA 0.230 53.058 53.050 -0.370 0.000 0.873 62 N CB 0.660 39.204 38.487 0.096 0.000 1.261 62 N HN 0.983 nan 8.380 nan 0.000 0.504 63 G N -0.874 107.313 108.800 -1.020 0.000 2.184 63 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 63 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 63 G C 0.506 175.393 174.900 -0.021 0.000 0.975 63 G CA 0.239 45.118 45.100 -0.368 0.000 0.642 63 G HN 0.809 nan 8.290 nan 0.000 0.536 64 G N -0.076 108.694 108.800 -0.050 0.000 2.634 64 G HA2 0.494 4.455 3.960 0.001 0.000 0.255 64 G HA3 0.494 4.455 3.960 0.001 0.000 0.255 64 G C 1.075 176.063 174.900 0.147 0.000 1.205 64 G CA 0.511 45.680 45.100 0.115 0.000 0.884 64 G HN 0.816 nan 8.290 nan 0.000 0.549 65 K N -0.669 119.808 120.400 0.128 0.000 2.097 65 K HA -0.102 4.219 4.320 0.001 0.000 0.206 65 K C 1.106 177.634 176.600 -0.120 0.000 1.049 65 K CA 1.740 57.959 56.287 -0.114 0.000 0.933 65 K CB -0.081 32.060 32.500 -0.598 0.000 0.717 65 K HN 0.424 nan 8.250 nan 0.000 0.442 66 D N 1.775 122.103 120.400 -0.121 0.000 2.091 66 D HA -0.115 4.526 4.640 0.001 0.000 0.199 66 D C 2.445 178.699 176.300 -0.077 0.000 0.980 66 D CA 1.731 55.639 54.000 -0.153 0.000 0.831 66 D CB -0.441 40.270 40.800 -0.148 0.000 0.987 66 D HN 0.537 nan 8.370 nan 0.000 0.460 67 C N 0.561 119.884 119.300 0.038 0.000 2.432 67 C HA -0.013 4.448 4.460 0.001 0.000 0.280 67 C C 2.631 177.825 174.990 0.340 0.000 1.353 67 C CA 0.204 59.349 59.018 0.213 0.000 1.766 67 C CB -1.248 26.669 27.740 0.294 0.000 1.924 67 C HN 0.248 nan 8.230 nan 0.000 0.509 68 Q N 1.158 121.123 119.800 0.274 0.000 2.046 68 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 68 Q C 2.399 178.451 176.000 0.087 0.000 0.975 68 Q CA 2.209 58.175 55.803 0.272 0.000 0.836 68 Q CB -0.099 28.846 28.738 0.344 0.000 0.896 68 Q HN 0.604 nan 8.270 nan 0.000 0.428 69 V N 1.190 121.113 119.914 0.016 0.000 2.282 69 V HA -0.283 3.838 4.120 0.001 0.000 0.249 69 V C 2.341 178.349 176.094 -0.145 0.000 1.057 69 V CA 1.713 63.977 62.300 -0.060 0.000 1.032 69 V CB -0.636 31.019 31.823 -0.280 0.000 0.645 69 V HN 0.439 nan 8.190 nan 0.000 0.447 70 L N -0.525 120.619 121.223 -0.133 0.000 2.083 70 L HA -0.121 4.220 4.340 0.001 0.000 0.209 70 L C 2.143 179.123 176.870 0.183 0.000 1.083 70 L CA 1.782 56.604 54.840 -0.030 0.000 0.752 70 L CB -0.732 41.337 42.059 0.017 0.000 0.899 70 L HN 0.299 nan 8.230 nan 0.000 0.433 71 L N -0.814 120.474 121.223 0.108 0.000 2.017 71 L HA -0.199 4.142 4.340 0.001 0.000 0.208 71 L C 2.310 179.055 176.870 -0.209 0.000 1.073 71 L CA 1.861 56.497 54.840 -0.340 0.000 0.745 71 L CB -0.615 41.018 42.059 -0.709 0.000 0.894 71 L HN 0.296 nan 8.230 nan 0.000 0.432 72 L N -1.454 119.689 121.223 -0.133 0.000 2.083 72 L HA -0.232 4.109 4.340 0.001 0.000 0.209 72 L C 2.489 179.416 176.870 0.095 0.000 1.083 72 L CA 1.176 56.001 54.840 -0.025 0.000 0.752 72 L CB -0.662 41.463 42.059 0.111 0.000 0.899 72 L HN 0.303 nan 8.230 nan 0.000 0.433 73 L N -1.764 119.506 121.223 0.078 0.000 2.109 73 L HA -0.219 4.122 4.340 0.001 0.000 0.207 73 L C 2.621 179.591 176.870 0.167 0.000 1.086 73 L CA 1.162 56.043 54.840 0.068 0.000 0.760 73 L CB -0.582 41.428 42.059 -0.083 0.000 0.910 73 L HN 0.151 nan 8.230 nan 0.000 0.437 74 Y N 0.744 121.099 120.300 0.092 0.000 2.145 74 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 74 Y C 2.391 178.424 175.900 0.222 0.000 1.145 74 Y CA 1.532 59.750 58.100 0.197 0.000 1.148 74 Y CB -0.049 38.567 38.460 0.260 0.000 0.981 74 Y HN -0.015 nan 8.280 nan 0.000 0.507 75 L N -1.012 120.368 121.223 0.261 0.000 2.046 75 L HA -0.239 4.102 4.340 0.001 0.000 0.208 75 L C 2.797 179.824 176.870 0.262 0.000 1.077 75 L CA 1.596 56.563 54.840 0.212 0.000 0.747 75 L CB -0.920 41.172 42.059 0.056 0.000 0.896 75 L HN 0.256 nan 8.230 nan 0.000 0.432 76 S N -0.554 115.293 115.700 0.244 0.000 2.359 76 S HA -0.235 4.236 4.470 0.001 0.000 0.224 76 S C 2.155 177.011 174.600 0.427 0.000 1.035 76 S CA 1.730 60.142 58.200 0.353 0.000 1.018 76 S CB -0.431 62.940 63.200 0.284 0.000 0.876 76 S HN 0.521 nan 8.310 nan 0.000 0.448 77 C N 1.138 120.620 119.300 0.304 0.000 2.422 77 C HA 0.119 4.580 4.460 0.001 0.000 0.279 77 C C 2.582 177.800 174.990 0.379 0.000 1.305 77 C CA 0.469 59.667 59.018 0.301 0.000 1.757 77 C CB -1.621 26.214 27.740 0.158 0.000 1.962 77 C HN 0.596 nan 8.230 nan 0.000 0.499 78 L N -0.515 120.904 121.223 0.327 0.000 2.017 78 L HA -0.197 4.144 4.340 0.001 0.000 0.208 78 L C 2.708 179.902 176.870 0.539 0.000 1.073 78 L CA 1.768 56.817 54.840 0.349 0.000 0.745 78 L CB -0.669 41.626 42.059 0.394 0.000 0.894 78 L HN 0.644 nan 8.230 nan 0.000 0.432 79 W N 1.522 123.050 121.300 0.380 0.000 2.333 79 W HA -0.281 4.380 4.660 0.001 0.000 0.316 79 W C 2.386 178.931 176.519 0.042 0.000 1.215 79 W CA 2.222 59.730 57.345 0.272 0.000 1.278 79 W CB -0.144 29.385 29.460 0.114 0.000 1.154 79 W HN 0.299 nan 8.180 nan 0.000 0.486 80 E N -0.659 119.621 120.200 0.133 0.000 2.070 80 E HA -0.342 4.008 4.350 0.001 0.000 0.197 80 E C 2.196 178.766 176.600 -0.049 0.000 1.004 80 E CA 1.947 58.324 56.400 -0.039 0.000 0.805 80 E CB -0.977 28.853 29.700 0.216 0.000 0.744 80 E HN 0.270 nan 8.360 nan 0.000 0.451 81 Y N -0.626 119.596 120.300 -0.130 0.000 2.181 81 Y HA -0.249 4.302 4.550 0.001 0.000 0.288 81 Y C 1.537 177.085 175.900 -0.586 0.000 1.146 81 Y CA 1.955 59.845 58.100 -0.350 0.000 1.164 81 Y CB -0.152 38.034 38.460 -0.457 0.000 0.982 81 Y HN 0.180 nan 8.280 nan 0.000 0.515 82 Y N -1.138 119.068 120.300 -0.156 0.000 2.389 82 Y HA 0.114 4.665 4.550 0.001 0.000 0.292 82 Y C 0.757 176.408 175.900 -0.415 0.000 1.117 82 Y CA 0.048 57.954 58.100 -0.324 0.000 1.195 82 Y CB 0.235 38.477 38.460 -0.362 0.000 1.076 82 Y HN -0.180 nan 8.280 nan 0.000 0.548 99 P HA 0.197 nan 4.420 nan 0.000 0.255 99 P C -0.873 176.181 177.300 -0.410 0.000 1.301 99 P CA 0.353 63.168 63.100 -0.475 0.000 0.817 99 P CB 0.451 31.776 31.700 -0.625 0.000 1.259 100 L N 0.505 121.531 121.223 -0.329 0.000 2.401 100 L HA 0.406 4.747 4.340 0.001 0.000 0.266 100 L C 1.100 178.091 176.870 0.201 0.000 0.991 100 L CA -0.045 54.764 54.840 -0.052 0.000 0.818 100 L CB 2.223 44.251 42.059 -0.053 0.000 1.321 100 L HN -0.173 nan 8.230 nan 0.000 0.413 101 T N -1.191 113.435 114.554 0.120 0.000 2.971 101 T HA 0.397 4.748 4.350 0.001 0.000 0.252 101 T C 0.368 175.125 174.700 0.096 0.000 1.022 101 T CA -0.024 62.151 62.100 0.125 0.000 0.980 101 T CB 0.202 69.117 68.868 0.078 0.000 1.044 101 T HN 0.324 nan 8.240 nan 0.000 0.501 102 K N 0.855 121.306 120.400 0.085 0.000 2.498 102 K HA 0.513 4.834 4.320 0.001 0.000 0.254 102 K C -1.843 174.798 176.600 0.068 0.000 0.933 102 K CA -0.796 55.529 56.287 0.064 0.000 0.806 102 K CB 2.733 35.261 32.500 0.046 0.000 1.301 102 K HN 0.128 nan 8.250 nan 0.000 0.432 103 L N 4.129 125.385 121.223 0.055 0.000 2.261 103 L HA 0.327 4.668 4.340 0.001 0.000 0.289 103 L C -2.449 174.435 176.870 0.023 0.000 1.059 103 L CA -1.587 53.284 54.840 0.052 0.000 0.816 103 L CB 0.792 42.862 42.059 0.017 0.000 1.191 103 L HN 0.276 nan 8.230 nan 0.000 0.431 104 P HA 0.154 nan 4.420 nan 0.000 0.262 104 P C -1.180 176.142 177.300 0.037 0.000 1.199 104 P CA 0.195 63.284 63.100 -0.018 0.000 0.763 104 P CB 0.513 32.167 31.700 -0.076 0.000 0.790 105 T N 2.483 117.079 114.554 0.070 0.000 2.912 105 T HA 0.447 4.797 4.350 0.001 0.000 0.299 105 T C -1.041 173.757 174.700 0.164 0.000 1.052 105 T CA -0.535 61.645 62.100 0.133 0.000 0.996 105 T CB 1.705 70.638 68.868 0.109 0.000 1.070 105 T HN 0.133 nan 8.240 nan 0.000 0.465 106 V N 4.452 124.432 119.914 0.110 0.000 2.531 106 V HA 0.829 4.950 4.120 0.001 0.000 0.301 106 V C -1.841 174.358 176.094 0.175 0.000 1.034 106 V CA -0.841 61.446 62.300 -0.022 0.000 0.865 106 V CB 1.208 32.581 31.823 -0.750 0.000 0.995 106 V HN 0.790 nan 8.190 nan 0.000 0.424 107 F N 8.382 128.361 119.950 0.049 0.000 2.507 107 F HA 0.662 5.190 4.527 0.001 0.000 0.328 107 F C -0.866 174.901 175.800 -0.056 0.000 1.136 107 F CA -1.614 56.408 58.000 0.036 0.000 0.930 107 F CB 1.525 40.575 39.000 0.083 0.000 1.166 107 F HN 0.344 nan 8.300 nan 0.000 0.436 108 I N 5.394 125.670 120.570 -0.491 0.000 2.301 108 I HA 0.177 4.348 4.170 0.001 0.000 0.292 108 I C 0.137 175.512 176.117 -1.237 0.000 1.046 108 I CA -0.274 60.593 61.300 -0.721 0.000 1.282 108 I CB 0.246 37.989 38.000 -0.428 0.000 1.409 108 I HN 0.509 nan 8.210 nan 0.000 0.484 109 D N 5.878 125.491 120.400 -1.313 0.000 2.283 109 D HA 0.383 5.024 4.640 0.001 0.000 0.248 109 D C -0.671 175.113 176.300 -0.859 0.000 1.072 109 D CA 0.082 53.418 54.000 -1.106 0.000 0.929 109 D CB 0.766 41.159 40.800 -0.679 0.000 1.182 109 D HN 0.467 nan 8.370 nan 0.000 0.433 110 H N -0.593 118.397 119.070 -0.133 0.000 2.961 110 H HA 0.169 4.726 4.556 0.001 0.000 0.371 110 H C 0.137 175.448 175.328 -0.029 0.000 1.190 110 H CA -0.723 55.287 56.048 -0.063 0.000 1.138 110 H CB 1.624 31.370 29.762 -0.026 0.000 1.816 110 H HN 0.283 nan 8.280 nan 0.000 0.551 111 D N -0.031 120.423 120.400 0.090 0.000 2.350 111 D HA -0.142 4.498 4.640 0.001 0.000 0.216 111 D C 0.548 176.859 176.300 0.018 0.000 0.968 111 D CA 0.709 54.728 54.000 0.033 0.000 0.894 111 D CB 0.060 40.868 40.800 0.013 0.000 0.909 111 D HN 0.659 nan 8.370 nan 0.000 0.520 112 D N -0.814 119.603 120.400 0.028 0.000 2.538 112 D HA 0.037 4.678 4.640 0.001 0.000 0.231 112 D C -0.292 175.966 176.300 -0.070 0.000 1.229 112 D CA -0.456 53.518 54.000 -0.045 0.000 0.828 112 D CB -0.677 40.086 40.800 -0.063 0.000 1.035 112 D HN -0.164 nan 8.370 nan 0.000 0.495 113 T N 0.994 115.567 114.554 0.032 0.000 2.901 113 T HA 0.166 4.517 4.350 0.001 0.000 0.301 113 T C 0.231 174.944 174.700 0.021 0.000 1.012 113 T CA -0.241 61.913 62.100 0.089 0.000 1.135 113 T CB 0.207 69.217 68.868 0.238 0.000 0.936 113 T HN -0.041 nan 8.240 nan 0.000 0.539 114 F N 2.432 122.376 119.950 -0.010 0.000 2.607 114 F HA 0.095 4.623 4.527 0.001 0.000 0.374 114 F C 1.668 177.441 175.800 -0.046 0.000 1.104 114 F CA -0.088 57.871 58.000 -0.069 0.000 1.296 114 F CB 0.571 39.469 39.000 -0.171 0.000 1.085 114 F HN 0.472 nan 8.300 nan 0.000 0.584 115 K N 1.384 121.872 120.400 0.147 0.000 2.097 115 K HA -0.140 4.181 4.320 0.001 0.000 0.206 115 K C 1.828 178.467 176.600 0.066 0.000 1.049 115 K CA 1.990 58.327 56.287 0.083 0.000 0.933 115 K CB -0.579 31.951 32.500 0.050 0.000 0.717 115 K HN 0.707 nan 8.250 nan 0.000 0.442 116 T N 1.313 115.893 114.554 0.042 0.000 2.720 116 T HA -0.156 4.195 4.350 0.001 0.000 0.268 116 T C 1.559 176.256 174.700 -0.005 0.000 1.037 116 T CA 1.403 63.484 62.100 -0.031 0.000 1.144 116 T CB -0.279 68.485 68.868 -0.174 0.000 0.864 116 T HN 0.089 nan 8.240 nan 0.000 0.444 117 L N 1.352 122.569 121.223 -0.010 0.000 2.017 117 L HA -0.041 4.300 4.340 0.001 0.000 0.208 117 L C 2.475 179.361 176.870 0.026 0.000 1.073 117 L CA 1.704 56.546 54.840 0.003 0.000 0.745 117 L CB -0.674 41.387 42.059 0.002 0.000 0.894 117 L HN 0.131 nan 8.230 nan 0.000 0.432 118 E N -0.108 120.120 120.200 0.048 0.000 2.049 118 E HA -0.254 4.096 4.350 0.001 0.000 0.198 118 E C 1.952 178.571 176.600 0.032 0.000 1.007 118 E CA 1.589 58.014 56.400 0.042 0.000 0.809 118 E CB -0.676 29.080 29.700 0.092 0.000 0.749 118 E HN 0.540 nan 8.360 nan 0.000 0.450 119 N N 0.476 119.210 118.700 0.055 0.000 2.104 119 N HA -0.160 4.581 4.740 0.001 0.000 0.190 119 N C 1.663 177.218 175.510 0.075 0.000 1.024 119 N CA 0.798 53.881 53.050 0.055 0.000 0.853 119 N CB -0.643 37.879 38.487 0.059 0.000 1.008 119 N HN 0.129 nan 8.380 nan 0.000 0.424 120 F N 1.377 121.302 119.950 -0.041 0.000 2.113 120 F HA 0.027 4.555 4.527 0.001 0.000 0.297 120 F C 2.075 177.877 175.800 0.002 0.000 1.103 120 F CA 0.844 58.833 58.000 -0.019 0.000 1.248 120 F CB -0.290 38.692 39.000 -0.029 0.000 0.999 120 F HN -0.081 nan 8.300 nan 0.000 0.475 121 I N 0.319 120.891 120.570 0.003 0.000 2.163 121 I HA -0.328 3.843 4.170 0.001 0.000 0.243 121 I C 2.306 178.393 176.117 -0.049 0.000 1.085 121 I CA 1.887 63.143 61.300 -0.074 0.000 1.347 121 I CB -0.590 37.185 38.000 -0.374 0.000 1.044 121 I HN 0.199 nan 8.210 nan 0.000 0.408 122 E N 0.318 120.487 120.200 -0.052 0.000 2.051 122 E HA -0.220 4.130 4.350 0.001 0.000 0.192 122 E C 2.183 178.737 176.600 -0.077 0.000 0.991 122 E CA 1.093 57.473 56.400 -0.032 0.000 0.799 122 E CB -0.040 29.656 29.700 -0.007 0.000 0.748 122 E HN 0.402 nan 8.360 nan 0.000 0.449 123 E N 0.003 120.130 120.200 -0.121 0.000 2.072 123 E HA -0.127 4.223 4.350 0.001 0.000 0.191 123 E C 2.381 178.818 176.600 -0.271 0.000 0.985 123 E CA 1.720 58.017 56.400 -0.170 0.000 0.801 123 E CB -0.498 29.109 29.700 -0.155 0.000 0.750 123 E HN 0.406 nan 8.360 nan 0.000 0.452 124 T N -0.463 113.862 114.554 -0.381 0.000 2.915 124 T HA -0.120 4.231 4.350 0.001 0.000 0.269 124 T C 2.128 176.688 174.700 -0.234 0.000 1.071 124 T CA 1.525 63.374 62.100 -0.418 0.000 1.132 124 T CB -0.332 68.299 68.868 -0.394 0.000 0.878 124 T HN 0.150 nan 8.240 nan 0.000 0.479 125 S N 2.248 117.877 115.700 -0.118 0.000 2.382 125 S HA -0.008 4.462 4.470 0.001 0.000 0.228 125 S C 2.090 176.632 174.600 -0.096 0.000 1.027 125 S CA 0.825 58.982 58.200 -0.073 0.000 0.991 125 S CB -0.960 62.237 63.200 -0.004 0.000 0.823 125 S HN 0.549 nan 8.310 nan 0.000 0.469 126 L N 1.066 122.214 121.223 -0.124 0.000 2.027 126 L HA -0.036 4.304 4.340 0.001 0.000 0.206 126 L C 3.129 179.887 176.870 -0.186 0.000 1.074 126 L CA 1.849 56.614 54.840 -0.125 0.000 0.745 126 L CB -0.681 41.310 42.059 -0.114 0.000 0.898 126 L HN 0.369 nan 8.230 nan 0.000 0.433 127 R N 0.023 120.336 120.500 -0.311 0.000 2.083 127 R HA -0.212 4.129 4.340 0.001 0.000 0.237 127 R C 1.860 177.893 176.300 -0.445 0.000 1.137 127 R CA 1.891 57.716 56.100 -0.459 0.000 0.951 127 R CB -0.245 29.608 30.300 -0.745 0.000 0.851 127 R HN 0.266 nan 8.270 nan 0.000 0.434 128 Y N 0.354 120.548 120.300 -0.177 0.000 2.461 128 Y HA 0.315 4.866 4.550 0.001 0.000 0.277 128 Y C 0.448 176.256 175.900 -0.153 0.000 1.182 128 Y CA -0.033 57.955 58.100 -0.187 0.000 1.276 128 Y CB 0.371 38.676 38.460 -0.259 0.000 1.087 128 Y HN -0.017 nan 8.280 nan 0.000 0.519 129 S N 0.850 116.534 115.700 -0.027 0.000 3.711 129 S HA -0.173 4.298 4.470 0.001 0.000 0.374 129 S C -0.048 174.550 174.600 -0.005 0.000 0.969 129 S CA 0.057 58.248 58.200 -0.016 0.000 1.198 129 S CB -1.830 61.366 63.200 -0.005 0.000 0.903 129 S HN 0.339 nan 8.310 nan 0.000 0.493 130 L N 0.986 122.195 121.223 -0.024 0.000 2.395 130 L HA 0.432 4.772 4.340 0.001 0.000 0.269 130 L C 0.876 177.754 176.870 0.014 0.000 1.133 130 L CA -0.207 54.616 54.840 -0.030 0.000 0.812 130 L CB 1.210 43.224 42.059 -0.075 0.000 1.125 130 L HN 0.326 nan 8.230 nan 0.000 0.452 131 S N 3.468 119.188 115.700 0.033 0.000 2.543 131 S HA 0.311 4.781 4.470 0.001 0.000 0.299 131 S C -0.555 174.110 174.600 0.108 0.000 1.125 131 S CA -0.735 57.503 58.200 0.065 0.000 1.098 131 S CB -0.053 63.178 63.200 0.053 0.000 1.063 131 S HN 0.390 nan 8.310 nan 0.000 0.493 132 L N 6.744 128.044 121.223 0.129 0.000 2.315 132 L HA 0.445 4.785 4.340 0.001 0.000 0.283 132 L C -0.660 176.366 176.870 0.259 0.000 1.089 132 L CA -0.324 54.629 54.840 0.187 0.000 0.833 132 L CB 0.308 42.464 42.059 0.161 0.000 1.170 132 L HN 0.693 nan 8.230 nan 0.000 0.442 133 Y N 4.808 125.229 120.300 0.201 0.000 2.313 133 Y HA 0.449 5.000 4.550 0.001 0.000 0.332 133 Y C -0.273 175.722 175.900 0.158 0.000 1.071 133 Y CA -0.264 57.989 58.100 0.255 0.000 1.169 133 Y CB 0.851 39.598 38.460 0.479 0.000 1.192 133 Y HN 0.657 nan 8.280 nan 0.000 0.487 134 E N 3.780 123.795 120.200 -0.309 0.000 2.210 134 E HA 0.269 4.620 4.350 0.001 0.000 0.266 134 E C -0.951 175.317 176.600 -0.552 0.000 0.883 134 E CA -0.791 55.458 56.400 -0.252 0.000 0.761 134 E CB 1.521 31.163 29.700 -0.096 0.000 1.156 134 E HN 0.798 nan 8.360 nan 0.000 0.412 135 S N 2.086 117.562 115.700 -0.373 0.000 2.624 135 S HA 0.118 4.589 4.470 0.001 0.000 0.263 135 S C 0.040 174.460 174.600 -0.300 0.000 1.287 135 S CA -0.827 57.197 58.200 -0.294 0.000 0.990 135 S CB 1.131 64.193 63.200 -0.230 0.000 0.950 135 S HN 0.494 nan 8.310 nan 0.000 0.561 136 D N -0.116 120.153 120.400 -0.217 0.000 2.325 136 D HA 0.211 4.852 4.640 0.001 0.000 0.251 136 D C 1.294 177.483 176.300 -0.184 0.000 1.196 136 D CA -0.713 53.183 54.000 -0.172 0.000 0.866 136 D CB 0.943 41.673 40.800 -0.117 0.000 1.101 136 D HN 0.636 nan 8.370 nan 0.000 0.476 137 R N 2.234 122.629 120.500 -0.174 0.000 2.189 137 R HA -0.003 4.338 4.340 0.001 0.000 0.223 137 R C 0.317 176.565 176.300 -0.087 0.000 1.092 137 R CA 1.115 57.120 56.100 -0.159 0.000 0.989 137 R CB -0.046 30.188 30.300 -0.110 0.000 0.876 137 R HN 0.231 nan 8.270 nan 0.000 0.457 138 D N 0.340 120.697 120.400 -0.071 0.000 2.340 138 D HA 0.035 4.676 4.640 0.001 0.000 0.217 138 D C -0.462 175.812 176.300 -0.044 0.000 1.081 138 D CA 0.214 54.187 54.000 -0.045 0.000 0.842 138 D CB 0.276 41.054 40.800 -0.037 0.000 0.934 138 D HN 0.279 nan 8.370 nan 0.000 0.511 139 K N 0.879 121.243 120.400 -0.060 0.000 2.227 139 K HA 0.217 4.537 4.320 0.001 0.000 0.280 139 K C -0.775 175.803 176.600 -0.037 0.000 1.041 139 K CA -0.473 55.784 56.287 -0.050 0.000 0.905 139 K CB 1.331 33.794 32.500 -0.061 0.000 1.068 139 K HN -0.095 nan 8.250 nan 0.000 0.470 140 C N 6.672 125.959 119.300 -0.022 0.000 2.227 140 C HA 0.331 4.792 4.460 0.001 0.000 0.333 140 C C -0.861 174.123 174.990 -0.009 0.000 1.145 140 C CA -0.051 58.963 59.018 -0.006 0.000 1.643 140 C CB -1.677 26.059 27.740 -0.006 0.000 2.185 140 C HN 0.961 nan 8.230 nan 0.000 0.497 141 E N 3.093 123.292 120.200 -0.001 0.000 2.407 141 E HA 0.477 4.828 4.350 0.001 0.000 0.279 141 E C -0.700 175.901 176.600 0.002 0.000 1.012 141 E CA -0.648 55.743 56.400 -0.014 0.000 0.800 141 E CB 0.970 30.649 29.700 -0.035 0.000 1.276 141 E HN 0.480 nan 8.360 nan 0.000 0.452 142 T N -0.988 113.550 114.554 -0.027 0.000 2.788 142 T HA 0.148 4.499 4.350 0.001 0.000 0.287 142 T C 1.477 176.158 174.700 -0.032 0.000 1.007 142 T CA -0.658 61.425 62.100 -0.028 0.000 1.005 142 T CB 0.559 69.373 68.868 -0.089 0.000 1.012 142 T HN 0.520 nan 8.240 nan 0.000 0.530 143 M N 0.952 120.562 119.600 0.016 0.000 2.117 143 M HA -0.060 4.420 4.480 0.001 0.000 0.262 143 M C 2.848 179.026 176.300 -0.204 0.000 1.065 143 M CA 2.068 57.424 55.300 0.093 0.000 1.114 143 M CB -1.956 30.857 32.600 0.355 0.000 1.361 143 M HN 0.954 nan 8.290 nan 0.000 0.408 144 A N 0.338 122.704 122.820 -0.756 0.000 1.892 144 A HA -0.216 4.105 4.320 0.001 0.000 0.218 144 A C 2.030 179.363 177.584 -0.418 0.000 1.188 144 A CA 2.091 53.411 52.037 -1.195 0.000 0.631 144 A CB -0.824 17.410 19.000 -1.277 0.000 0.822 144 A HN 0.592 nan 8.150 nan 0.000 0.447 145 E N -0.486 119.566 120.200 -0.246 0.000 2.110 145 E HA -0.064 4.287 4.350 0.001 0.000 0.193 145 E C 2.310 178.875 176.600 -0.059 0.000 0.988 145 E CA 0.921 57.253 56.400 -0.112 0.000 0.804 145 E CB -0.286 29.362 29.700 -0.086 0.000 0.745 145 E HN 0.634 nan 8.360 nan 0.000 0.458 146 A N 0.547 123.318 122.820 -0.082 0.000 1.902 146 A HA -0.153 4.168 4.320 0.001 0.000 0.217 146 A C 1.836 179.352 177.584 -0.113 0.000 1.181 146 A CA 1.074 53.044 52.037 -0.111 0.000 0.623 146 A CB -0.656 18.224 19.000 -0.201 0.000 0.818 146 A HN 0.182 nan 8.150 nan 0.000 0.443 147 F N -0.155 119.790 119.950 -0.007 0.000 2.293 147 F HA -0.054 4.473 4.527 0.001 0.000 0.300 147 F C 2.318 178.216 175.800 0.163 0.000 1.086 147 F CA 1.483 59.551 58.000 0.112 0.000 1.375 147 F CB -0.159 38.988 39.000 0.245 0.000 1.045 147 F HN 0.288 nan 8.300 nan 0.000 0.516 148 E N 0.199 120.532 120.200 0.221 0.000 2.077 148 E HA -0.152 4.199 4.350 0.001 0.000 0.193 148 E C 2.094 178.756 176.600 0.103 0.000 0.989 148 E CA 2.060 58.552 56.400 0.153 0.000 0.800 148 E CB -0.616 29.125 29.700 0.067 0.000 0.746 148 E HN 0.213 nan 8.360 nan 0.000 0.452 149 T N 0.465 115.065 114.554 0.078 0.000 2.746 149 T HA -0.142 4.209 4.350 0.001 0.000 0.267 149 T C 1.507 176.240 174.700 0.056 0.000 1.039 149 T CA 1.294 63.433 62.100 0.064 0.000 1.142 149 T CB -0.598 68.316 68.868 0.077 0.000 0.866 149 T HN 0.293 nan 8.240 nan 0.000 0.444 150 F N 1.894 121.767 119.950 -0.127 0.000 2.095 150 F HA -0.068 4.460 4.527 0.001 0.000 0.298 150 F C 1.891 177.606 175.800 -0.142 0.000 1.104 150 F CA 1.215 58.990 58.000 -0.375 0.000 1.232 150 F CB -0.487 38.187 39.000 -0.543 0.000 0.987 150 F HN 0.050 nan 8.300 nan 0.000 0.475 151 L N -0.192 120.985 121.223 -0.076 0.000 2.201 151 L HA -0.201 4.140 4.340 0.001 0.000 0.212 151 L C 2.435 179.233 176.870 -0.119 0.000 1.105 151 L CA 1.223 55.995 54.840 -0.112 0.000 0.775 151 L CB -0.843 41.278 42.059 0.103 0.000 0.913 151 L HN 0.301 nan 8.230 nan 0.000 0.440 152 Q N -0.555 119.192 119.800 -0.088 0.000 2.084 152 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 152 Q C 2.342 178.233 176.000 -0.181 0.000 0.978 152 Q CA 1.367 57.115 55.803 -0.092 0.000 0.844 152 Q CB -0.070 28.639 28.738 -0.048 0.000 0.898 152 Q HN 0.352 nan 8.270 nan 0.000 0.426 153 V N -0.218 119.526 119.914 -0.283 0.000 2.358 153 V HA -0.156 3.965 4.120 0.001 0.000 0.246 153 V C 0.527 176.165 176.094 -0.761 0.000 1.047 153 V CA 1.312 63.317 62.300 -0.493 0.000 1.035 153 V CB -0.149 31.386 31.823 -0.480 0.000 0.658 153 V HN 0.194 nan 8.190 nan 0.000 0.452 154 F N 0.957 120.647 119.950 -0.434 0.000 2.449 154 F HA 0.403 4.931 4.527 0.001 0.000 0.344 154 F C -1.531 174.095 175.800 -0.291 0.000 1.180 154 F CA -2.408 55.358 58.000 -0.391 0.000 1.209 154 F CB 0.833 39.476 39.000 -0.595 0.000 1.440 154 F HN 0.054 nan 8.300 nan 0.000 0.526 155 P HA -0.179 nan 4.420 nan 0.000 0.230 155 P C 1.091 178.412 177.300 0.035 0.000 1.158 155 P CA 1.159 64.253 63.100 -0.010 0.000 0.769 155 P CB 0.245 31.938 31.700 -0.011 0.000 0.807 156 E N 0.026 120.258 120.200 0.053 0.000 2.358 156 E HA -0.036 4.315 4.350 0.001 0.000 0.195 156 E C -0.036 176.611 176.600 0.079 0.000 1.010 156 E CA 0.489 56.934 56.400 0.074 0.000 0.856 156 E CB -1.377 28.371 29.700 0.080 0.000 0.795 156 E HN 0.060 nan 8.360 nan 0.000 0.504 157 T N 2.292 116.872 114.554 0.044 0.000 2.793 157 T HA 0.094 4.445 4.350 0.001 0.000 0.289 157 T C 0.547 175.295 174.700 0.080 0.000 0.956 157 T CA 0.228 62.350 62.100 0.037 0.000 1.177 157 T CB 0.905 69.770 68.868 -0.006 0.000 0.897 157 T HN 0.154 nan 8.240 nan 0.000 0.533 158 K N 1.369 121.822 120.400 0.088 0.000 2.348 158 K HA 0.448 4.769 4.320 0.001 0.000 0.194 158 K C 0.658 177.242 176.600 -0.027 0.000 1.052 158 K CA 0.028 56.386 56.287 0.119 0.000 1.004 158 K CB 0.727 33.389 32.500 0.270 0.000 0.873 158 K HN 0.649 nan 8.250 nan 0.000 0.523 159 A N 1.030 123.750 122.820 -0.167 0.000 2.574 159 A HA 0.662 4.983 4.320 0.001 0.000 0.297 159 A C -1.513 175.964 177.584 -0.179 0.000 1.062 159 A CA -0.702 51.180 52.037 -0.258 0.000 0.686 159 A CB 1.195 19.716 19.000 -0.798 0.000 1.285 159 A HN 0.077 nan 8.150 nan 0.000 0.403 160 I N 1.751 122.233 120.570 -0.148 0.000 2.499 160 I HA 0.359 4.529 4.170 0.001 0.000 0.288 160 I C -0.609 175.381 176.117 -0.211 0.000 1.048 160 I CA -1.060 60.107 61.300 -0.222 0.000 1.062 160 I CB 2.083 39.819 38.000 -0.440 0.000 1.238 160 I HN 0.361 nan 8.210 nan 0.000 0.426 161 V N 7.068 126.795 119.914 -0.312 0.000 2.583 161 V HA 0.356 4.477 4.120 0.001 0.000 0.287 161 V C 0.081 175.844 176.094 -0.552 0.000 1.051 161 V CA 0.011 62.044 62.300 -0.444 0.000 1.010 161 V CB 1.123 32.538 31.823 -0.680 0.000 0.988 161 V HN 0.443 nan 8.190 nan 0.000 0.478 162 I N 2.920 123.248 120.570 -0.404 0.000 2.533 162 I HA 0.446 4.617 4.170 0.001 0.000 0.290 162 I C 0.925 176.882 176.117 -0.266 0.000 1.056 162 I CA -0.462 60.653 61.300 -0.308 0.000 1.057 162 I CB 2.015 39.889 38.000 -0.210 0.000 1.240 162 I HN 0.664 nan 8.210 nan 0.000 0.423 163 G N 6.512 115.182 108.800 -0.217 0.000 3.530 163 G HA2 0.263 4.224 3.960 0.001 0.000 0.269 163 G HA3 0.263 4.224 3.960 0.001 0.000 0.269 163 G C 0.017 174.829 174.900 -0.146 0.000 1.314 163 G CA 0.023 45.019 45.100 -0.174 0.000 1.441 163 G HN 0.532 nan 8.290 nan 0.000 0.595 164 I N -0.197 120.286 120.570 -0.144 0.000 2.532 164 I HA 0.558 4.728 4.170 0.001 0.000 0.292 164 I C -0.025 176.005 176.117 -0.145 0.000 1.014 164 I CA -1.052 60.180 61.300 -0.114 0.000 1.340 164 I CB 0.903 38.846 38.000 -0.094 0.000 1.422 164 I HN 0.077 nan 8.210 nan 0.000 0.528 165 R N 4.631 125.064 120.500 -0.112 0.000 2.740 165 R HA 0.351 4.692 4.340 0.001 0.000 0.282 165 R C 0.698 176.956 176.300 -0.069 0.000 0.969 165 R CA -0.789 55.242 56.100 -0.115 0.000 0.918 165 R CB 1.177 31.440 30.300 -0.062 0.000 1.175 165 R HN 0.627 nan 8.270 nan 0.000 0.464 166 H N 0.609 119.678 119.070 -0.002 0.000 2.394 166 H HA -0.149 4.407 4.556 0.001 0.000 0.297 166 H C 1.701 177.009 175.328 -0.033 0.000 1.113 166 H CA 2.430 58.471 56.048 -0.013 0.000 1.277 166 H CB -0.061 29.699 29.762 -0.003 0.000 1.370 166 H HN 0.686 nan 8.280 nan 0.000 0.506 167 T N -1.209 113.400 114.554 0.091 0.000 3.051 167 T HA -0.065 4.286 4.350 0.001 0.000 0.269 167 T C 0.535 175.231 174.700 -0.007 0.000 1.127 167 T CA 0.189 62.305 62.100 0.028 0.000 1.107 167 T CB -0.063 68.819 68.868 0.023 0.000 0.898 167 T HN 0.044 nan 8.240 nan 0.000 0.517 168 D N 3.110 123.504 120.400 -0.009 0.000 2.362 168 D HA 0.268 4.909 4.640 0.001 0.000 0.242 168 D C -2.448 173.802 176.300 -0.083 0.000 1.132 168 D CA -1.926 52.056 54.000 -0.030 0.000 0.907 168 D CB 0.437 41.230 40.800 -0.011 0.000 1.195 168 D HN 0.146 nan 8.370 nan 0.000 0.429 169 P HA -0.058 nan 4.420 nan 0.000 0.261 169 P C -0.092 176.965 177.300 -0.404 0.000 1.173 169 P CA 0.202 63.022 63.100 -0.468 0.000 0.760 169 P CB 0.020 31.398 31.700 -0.538 0.000 0.783 170 F N 0.708 120.676 119.950 0.030 0.000 2.953 170 F HA -0.201 4.326 4.527 0.001 0.000 0.292 170 F C 1.598 177.418 175.800 0.034 0.000 0.747 170 F CA 1.084 59.105 58.000 0.035 0.000 1.222 170 F CB -2.598 36.418 39.000 0.026 0.000 1.457 170 F HN 0.466 nan 8.300 nan 0.000 0.383 171 G N -0.322 108.532 108.800 0.090 0.000 2.623 171 G HA2 -0.066 3.895 3.960 0.001 0.000 0.214 171 G HA3 -0.066 3.895 3.960 0.001 0.000 0.214 171 G C 1.261 176.272 174.900 0.186 0.000 1.138 171 G CA 0.650 45.817 45.100 0.111 0.000 0.794 171 G HN 0.551 nan 8.290 nan 0.000 0.535 172 E N 0.280 120.504 120.200 0.040 0.000 2.058 172 E HA -0.211 4.140 4.350 0.001 0.000 0.194 172 E C 1.543 178.009 176.600 -0.223 0.000 0.997 172 E CA 0.990 57.292 56.400 -0.163 0.000 0.801 172 E CB -0.131 29.341 29.700 -0.380 0.000 0.746 172 E HN 0.509 nan 8.360 nan 0.000 0.450 173 H N -0.382 118.742 119.070 0.090 0.000 2.551 173 H HA 0.199 4.756 4.556 0.001 0.000 0.271 173 H C 0.279 175.671 175.328 0.108 0.000 0.984 173 H CA -0.068 56.020 56.048 0.066 0.000 1.164 173 H CB 0.127 29.915 29.762 0.043 0.000 1.437 173 H HN 0.164 nan 8.280 nan 0.000 0.550 174 L N 1.383 122.757 121.223 0.251 0.000 2.467 174 L HA 0.112 4.452 4.340 0.001 0.000 0.270 174 L C 0.369 177.358 176.870 0.198 0.000 1.205 174 L CA 0.533 55.472 54.840 0.166 0.000 0.828 174 L CB 0.599 42.700 42.059 0.069 0.000 1.101 174 L HN -0.033 nan 8.230 nan 0.000 0.479 175 K N 1.874 122.332 120.400 0.097 0.000 2.340 175 K HA 0.340 4.660 4.320 0.001 0.000 0.244 175 K C -1.877 174.751 176.600 0.047 0.000 0.973 175 K CA -1.533 54.812 56.287 0.096 0.000 0.828 175 K CB 1.899 34.453 32.500 0.090 0.000 1.226 175 K HN 0.127 nan 8.250 nan 0.000 0.437 176 P HA -0.087 nan 4.420 nan 0.000 0.218 176 P C -0.452 176.872 177.300 0.041 0.000 1.148 176 P CA 1.201 64.323 63.100 0.037 0.000 0.822 176 P CB 0.276 32.008 31.700 0.053 0.000 0.784 177 I N -0.440 120.177 120.570 0.077 0.000 2.478 177 I HA 0.313 4.483 4.170 0.001 0.000 0.287 177 I C -0.526 175.700 176.117 0.182 0.000 1.042 177 I CA -0.635 60.741 61.300 0.126 0.000 1.067 177 I CB 1.868 39.967 38.000 0.164 0.000 1.233 177 I HN -0.099 nan 8.210 nan 0.000 0.431 178 Q N 4.993 124.913 119.800 0.200 0.000 2.479 178 Q HA 0.481 4.822 4.340 0.001 0.000 0.276 178 Q C -1.734 174.229 176.000 -0.061 0.000 0.989 178 Q CA -1.277 54.602 55.803 0.127 0.000 0.864 178 Q CB 1.944 30.689 28.738 0.012 0.000 1.444 178 Q HN 0.367 nan 8.270 nan 0.000 0.388 179 K N 1.509 121.726 120.400 -0.306 0.000 2.380 179 K HA 0.146 4.467 4.320 0.001 0.000 0.267 179 K C 0.192 176.525 176.600 -0.446 0.000 0.990 179 K CA 0.573 56.529 56.287 -0.552 0.000 0.946 179 K CB 0.368 32.531 32.500 -0.562 0.000 0.937 179 K HN 0.771 nan 8.250 nan 0.000 0.491 180 T N -0.279 113.912 114.554 -0.606 0.000 2.791 180 T HA -0.013 4.337 4.350 0.001 0.000 0.323 180 T C 0.286 174.756 174.700 -0.384 0.000 1.082 180 T CA -0.752 60.962 62.100 -0.644 0.000 1.084 180 T CB 0.416 68.769 68.868 -0.858 0.000 0.992 180 T HN 0.356 nan 8.240 nan 0.000 0.547 181 D N 0.254 120.462 120.400 -0.320 0.000 2.384 181 D HA 0.355 4.996 4.640 0.001 0.000 0.244 181 D C 1.567 177.839 176.300 -0.047 0.000 1.251 181 D CA -0.014 53.896 54.000 -0.151 0.000 0.961 181 D CB 0.413 41.147 40.800 -0.110 0.000 1.116 181 D HN 0.697 nan 8.370 nan 0.000 0.484 182 A N 1.278 124.083 122.820 -0.025 0.000 1.978 182 A HA -0.218 4.102 4.320 0.001 0.000 0.220 182 A C 1.433 179.040 177.584 0.039 0.000 1.170 182 A CA 1.521 53.557 52.037 -0.002 0.000 0.636 182 A CB -0.566 18.427 19.000 -0.010 0.000 0.810 182 A HN 0.638 nan 8.150 nan 0.000 0.448 183 N N -2.289 116.460 118.700 0.082 0.000 2.398 183 N HA 0.008 4.749 4.740 0.001 0.000 0.188 183 N C -0.176 175.387 175.510 0.089 0.000 1.122 183 N CA -0.088 53.008 53.050 0.076 0.000 0.866 183 N CB -0.206 38.321 38.487 0.068 0.000 0.970 183 N HN 0.572 nan 8.380 nan 0.000 0.462 184 W N 1.786 123.038 121.300 -0.079 0.000 2.576 184 W HA 0.520 5.180 4.660 0.001 0.000 0.360 184 W C -1.888 174.600 176.519 -0.053 0.000 1.109 184 W CA -1.752 55.549 57.345 -0.074 0.000 1.237 184 W CB 0.514 29.863 29.460 -0.185 0.000 1.369 184 W HN -0.184 nan 8.180 nan 0.000 0.609 185 P HA -0.065 nan 4.420 nan 0.000 0.267 185 P C -0.538 176.868 177.300 0.177 0.000 1.200 185 P CA 0.126 63.374 63.100 0.247 0.000 0.772 185 P CB 0.731 32.676 31.700 0.407 0.000 0.855 186 D N 2.367 122.848 120.400 0.134 0.000 2.352 186 D HA 0.346 4.987 4.640 0.001 0.000 0.245 186 D C -0.693 175.691 176.300 0.140 0.000 1.224 186 D CA 0.014 54.025 54.000 0.019 0.000 0.879 186 D CB -0.709 40.108 40.800 0.028 0.000 1.057 186 D HN 0.256 nan 8.370 nan 0.000 0.491 187 F N 1.359 121.278 119.950 -0.053 0.000 2.779 187 F HA 0.457 4.985 4.527 0.002 0.000 0.316 187 F C -1.712 173.957 175.800 -0.217 0.000 1.164 187 F CA -1.471 56.483 58.000 -0.076 0.000 0.924 187 F CB 0.636 39.628 39.000 -0.014 0.000 1.348 187 F HN -0.038 nan 8.300 nan 0.000 0.467 188 Y N 1.794 122.109 120.300 0.024 0.000 2.336 188 Y HA 0.491 5.042 4.550 0.002 0.000 0.335 188 Y C 0.537 176.391 175.900 -0.078 0.000 1.046 188 Y CA -0.220 57.781 58.100 -0.165 0.000 1.198 188 Y CB 0.941 39.143 38.460 -0.430 0.000 1.182 188 Y HN 0.352 nan 8.280 nan 0.000 0.502 189 R N 4.546 125.020 120.500 -0.044 0.000 2.347 189 R HA 0.355 4.696 4.340 0.001 0.000 0.304 189 R C -1.189 175.077 176.300 -0.057 0.000 1.072 189 R CA -0.301 55.760 56.100 -0.064 0.000 0.980 189 R CB 0.380 30.566 30.300 -0.191 0.000 0.986 189 R HN 0.585 nan 8.270 nan 0.000 0.448 190 L N 4.049 125.215 121.223 -0.095 0.000 2.294 190 L HA 0.314 4.655 4.340 0.001 0.000 0.283 190 L C -0.110 176.696 176.870 -0.106 0.000 1.015 190 L CA -0.306 54.480 54.840 -0.090 0.000 0.831 190 L CB 1.431 43.434 42.059 -0.093 0.000 1.217 190 L HN 0.507 nan 8.230 nan 0.000 0.420 191 Q N 4.531 124.285 119.800 -0.076 0.000 2.907 191 Q HA 0.255 4.596 4.340 0.001 0.000 0.262 191 Q C -2.066 173.896 176.000 -0.062 0.000 0.997 191 Q CA -1.519 54.224 55.803 -0.101 0.000 0.797 191 Q CB 1.709 30.381 28.738 -0.111 0.000 1.228 191 Q HN 0.372 nan 8.270 nan 0.000 0.466 192 P HA 0.010 nan 4.420 nan 0.000 0.257 192 P C 0.239 177.546 177.300 0.012 0.000 1.281 192 P CA 0.153 63.267 63.100 0.023 0.000 0.826 192 P CB 0.346 32.057 31.700 0.019 0.000 1.237 193 L N -1.312 119.825 121.223 -0.144 0.000 2.808 193 L HA 0.278 4.619 4.340 0.001 0.000 0.246 193 L C 1.590 178.323 176.870 -0.228 0.000 1.153 193 L CA 0.356 54.997 54.840 -0.330 0.000 0.956 193 L CB -0.531 41.242 42.059 -0.478 0.000 1.270 193 L HN -0.194 nan 8.230 nan 0.000 0.528 194 L N -0.128 121.003 121.223 -0.153 0.000 2.127 194 L HA -0.215 4.126 4.340 0.001 0.000 0.211 194 L C 2.306 179.093 176.870 -0.138 0.000 1.089 194 L CA 1.431 56.088 54.840 -0.305 0.000 0.757 194 L CB -0.697 41.013 42.059 -0.581 0.000 0.899 194 L HN 0.549 nan 8.230 nan 0.000 0.434 195 H N -3.306 115.823 119.070 0.099 0.000 2.539 195 H HA -0.030 4.527 4.556 0.001 0.000 0.267 195 H C 0.008 175.396 175.328 0.100 0.000 0.982 195 H CA -0.539 55.595 56.048 0.142 0.000 1.146 195 H CB -0.550 29.262 29.762 0.084 0.000 1.382 195 H HN 0.172 nan 8.280 nan 0.000 0.577 196 W N 2.988 124.064 121.300 -0.374 0.000 2.238 196 W HA 0.248 4.908 4.660 0.001 0.000 0.321 196 W C -0.013 176.424 176.519 -0.136 0.000 1.293 196 W CA -0.140 57.049 57.345 -0.260 0.000 1.204 196 W CB 0.335 29.596 29.460 -0.332 0.000 1.167 196 W HN 0.113 nan 8.180 nan 0.000 0.553 197 N N 1.683 120.423 118.700 0.067 0.000 2.459 197 N HA 0.276 5.017 4.740 0.001 0.000 0.288 197 N C 0.854 176.390 175.510 0.043 0.000 1.186 197 N CA -0.871 52.208 53.050 0.048 0.000 0.917 197 N CB 1.291 39.798 38.487 0.032 0.000 1.219 197 N HN 0.355 nan 8.380 nan 0.000 0.525 198 L N 1.808 123.037 121.223 0.009 0.000 2.043 198 L HA -0.167 4.174 4.340 0.001 0.000 0.212 198 L C 1.924 178.783 176.870 -0.018 0.000 1.075 198 L CA 1.917 56.707 54.840 -0.083 0.000 0.752 198 L CB -0.943 41.114 42.059 -0.004 0.000 0.891 198 L HN 0.765 nan 8.230 nan 0.000 0.432 199 A N -0.524 122.412 122.820 0.194 0.000 1.940 199 A HA -0.269 4.051 4.320 0.001 0.000 0.219 199 A C 2.029 179.795 177.584 0.303 0.000 1.176 199 A CA 2.157 54.440 52.037 0.409 0.000 0.631 199 A CB -1.039 18.177 19.000 0.360 0.000 0.814 199 A HN 0.730 nan 8.150 nan 0.000 0.446 200 N N 0.067 118.858 118.700 0.152 0.000 2.142 200 N HA -0.080 4.661 4.740 0.001 0.000 0.186 200 N C 1.504 177.179 175.510 0.276 0.000 1.023 200 N CA 1.314 54.426 53.050 0.103 0.000 0.852 200 N CB -0.213 38.148 38.487 -0.211 0.000 0.998 200 N HN 0.347 nan 8.380 nan 0.000 0.424 201 I N 0.447 121.144 120.570 0.210 0.000 2.127 201 I HA -0.270 3.901 4.170 0.001 0.000 0.241 201 I C 1.861 177.939 176.117 -0.065 0.000 1.075 201 I CA 1.535 62.846 61.300 0.018 0.000 1.334 201 I CB -1.268 36.532 38.000 -0.334 0.000 1.040 201 I HN 0.350 nan 8.210 nan 0.000 0.405 202 W N 0.783 122.000 121.300 -0.139 0.000 2.358 202 W HA -0.211 4.450 4.660 0.001 0.000 0.303 202 W C 3.118 179.268 176.519 -0.616 0.000 1.208 202 W CA 0.984 58.054 57.345 -0.458 0.000 1.274 202 W CB -0.637 28.377 29.460 -0.744 0.000 1.138 202 W HN 0.053 nan 8.180 nan 0.000 0.515 203 S N 0.311 115.838 115.700 -0.290 0.000 2.353 203 S HA -0.288 4.183 4.470 0.001 0.000 0.222 203 S C 1.730 176.492 174.600 0.270 0.000 1.035 203 S CA 1.786 60.022 58.200 0.059 0.000 1.025 203 S CB -0.725 62.726 63.200 0.418 0.000 0.902 203 S HN 0.240 nan 8.310 nan 0.000 0.440 204 F N 1.331 121.312 119.950 0.052 0.000 2.113 204 F HA 0.061 4.589 4.527 0.001 0.000 0.297 204 F C 1.900 177.738 175.800 0.064 0.000 1.103 204 F CA 1.243 59.201 58.000 -0.069 0.000 1.248 204 F CB -0.570 38.357 39.000 -0.122 0.000 0.999 204 F HN 0.279 nan 8.300 nan 0.000 0.475 205 L N 0.169 121.437 121.223 0.076 0.000 2.056 205 L HA -0.140 4.201 4.340 0.001 0.000 0.207 205 L C 2.077 178.895 176.870 -0.086 0.000 1.078 205 L CA 1.700 56.530 54.840 -0.016 0.000 0.749 205 L CB -0.874 41.215 42.059 0.050 0.000 0.901 205 L HN 0.206 nan 8.230 nan 0.000 0.433 206 L N -2.137 119.024 121.223 -0.103 0.000 2.056 206 L HA -0.249 4.092 4.340 0.001 0.000 0.207 206 L C 2.465 179.287 176.870 -0.080 0.000 1.078 206 L CA 1.450 56.177 54.840 -0.188 0.000 0.749 206 L CB -0.809 41.070 42.059 -0.299 0.000 0.901 206 L HN 0.299 nan 8.230 nan 0.000 0.433 207 Y N 0.910 121.173 120.300 -0.061 0.000 2.256 207 Y HA -0.315 4.236 4.550 0.001 0.000 0.288 207 Y C 2.886 178.732 175.900 -0.090 0.000 1.155 207 Y CA 1.485 59.592 58.100 0.010 0.000 1.203 207 Y CB -0.212 38.406 38.460 0.263 0.000 0.980 207 Y HN 0.288 nan 8.280 nan 0.000 0.530 208 S N -0.023 115.554 115.700 -0.206 0.000 2.419 208 S HA -0.226 4.245 4.470 0.001 0.000 0.233 208 S C 1.378 175.885 174.600 -0.156 0.000 1.016 208 S CA 1.072 59.119 58.200 -0.255 0.000 0.974 208 S CB -0.608 62.414 63.200 -0.297 0.000 0.786 208 S HN 0.703 nan 8.310 nan 0.000 0.492 209 N N 0.936 119.527 118.700 -0.182 0.000 2.714 209 N HA -0.139 4.602 4.740 0.001 0.000 0.250 209 N C -1.070 174.459 175.510 0.031 0.000 1.117 209 N CA 1.012 53.957 53.050 -0.176 0.000 0.719 209 N CB -1.429 36.804 38.487 -0.422 0.000 1.081 209 N HN 0.621 nan 8.380 nan 0.000 0.557 210 E N 0.365 120.621 120.200 0.094 0.000 2.277 210 E HA 0.405 4.756 4.350 0.001 0.000 0.274 210 E C -2.119 174.592 176.600 0.187 0.000 1.022 210 E CA -1.566 54.952 56.400 0.197 0.000 0.853 210 E CB 0.584 30.424 29.700 0.233 0.000 1.086 210 E HN 0.218 nan 8.360 nan 0.000 0.397 211 P HA 0.148 nan 4.420 nan 0.000 0.271 211 P C -0.139 177.431 177.300 0.450 0.000 1.216 211 P CA 0.054 63.318 63.100 0.272 0.000 0.771 211 P CB 0.308 32.154 31.700 0.244 0.000 0.864 212 I N 1.018 121.787 120.570 0.331 0.000 2.797 212 I HA 0.453 4.624 4.170 0.001 0.000 0.307 212 I C -0.186 175.841 176.117 -0.150 0.000 1.033 212 I CA -1.319 60.111 61.300 0.218 0.000 1.071 212 I CB 1.947 40.078 38.000 0.220 0.000 1.255 212 I HN 0.302 nan 8.210 nan 0.000 0.445 213 C N 5.347 124.164 119.300 -0.804 0.000 2.517 213 C HA 0.048 4.509 4.460 0.001 0.000 0.403 213 C C 1.739 176.567 174.990 -0.270 0.000 1.467 213 C CA 0.024 58.474 59.018 -0.946 0.000 1.542 213 C CB -0.655 26.490 27.740 -0.991 0.000 2.482 213 C HN 0.927 nan 8.230 nan 0.000 0.610 214 E N 3.500 123.614 120.200 -0.143 0.000 2.409 214 E HA -0.115 4.236 4.350 0.001 0.000 0.198 214 E C 1.894 178.525 176.600 0.051 0.000 1.024 214 E CA 0.817 57.257 56.400 0.067 0.000 0.861 214 E CB -0.050 29.733 29.700 0.137 0.000 0.788 214 E HN 0.837 nan 8.360 nan 0.000 0.521 215 L N -0.196 120.851 121.223 -0.293 0.000 2.079 215 L HA -0.233 4.108 4.340 0.001 0.000 0.210 215 L C 2.211 179.052 176.870 -0.049 0.000 1.081 215 L CA 1.265 55.838 54.840 -0.444 0.000 0.752 215 L CB -0.601 40.776 42.059 -1.137 0.000 0.896 215 L HN 0.147 nan 8.230 nan 0.000 0.433 216 Y N -0.405 119.970 120.300 0.126 0.000 2.224 216 Y HA -0.239 4.312 4.550 0.001 0.000 0.289 216 Y C 2.761 178.681 175.900 0.033 0.000 1.146 216 Y CA 1.140 59.373 58.100 0.222 0.000 1.182 216 Y CB -0.597 38.122 38.460 0.432 0.000 0.983 216 Y HN 0.071 nan 8.280 nan 0.000 0.524 217 R N -0.161 120.493 120.500 0.257 0.000 2.127 217 R HA -0.172 4.169 4.340 0.001 0.000 0.238 217 R C 1.097 177.295 176.300 -0.170 0.000 1.134 217 R CA 1.532 57.629 56.100 -0.005 0.000 0.975 217 R CB -0.970 29.444 30.300 0.189 0.000 0.865 217 R HN 0.427 nan 8.270 nan 0.000 0.447 218 Y N -1.351 118.965 120.300 0.026 0.000 2.461 218 Y HA 0.259 4.810 4.550 0.001 0.000 0.277 218 Y C 1.367 177.255 175.900 -0.021 0.000 1.182 218 Y CA 0.453 58.580 58.100 0.045 0.000 1.276 218 Y CB 0.833 39.356 38.460 0.105 0.000 1.087 218 Y HN 0.336 nan 8.280 nan 0.000 0.519 219 G N -0.959 107.857 108.800 0.027 0.000 2.184 219 G HA2 -0.246 3.715 3.960 0.001 0.000 0.206 219 G HA3 -0.246 3.715 3.960 0.001 0.000 0.206 219 G C -0.020 174.792 174.900 -0.147 0.000 0.995 219 G CA -0.723 44.309 45.100 -0.113 0.000 0.651 219 G HN 0.174 nan 8.290 nan 0.000 0.511 220 F N 1.399 121.323 119.950 -0.043 0.000 2.418 220 F HA 0.480 5.008 4.527 0.001 0.000 0.341 220 F C 1.835 177.819 175.800 0.308 0.000 1.120 220 F CA 1.074 59.090 58.000 0.027 0.000 1.232 220 F CB 1.573 40.495 39.000 -0.130 0.000 1.175 220 F HN 0.096 nan 8.300 nan 0.000 0.569 221 T N -3.021 111.829 114.554 0.493 0.000 2.986 221 T HA 0.209 4.559 4.350 0.001 0.000 0.264 221 T C 0.163 175.146 174.700 0.473 0.000 0.964 221 T CA -0.116 62.326 62.100 0.570 0.000 0.895 221 T CB 0.307 69.427 68.868 0.419 0.000 1.163 221 T HN 0.421 nan 8.240 nan 0.000 0.517 222 S N 0.675 116.622 115.700 0.412 0.000 2.572 222 S HA 0.660 5.131 4.470 0.001 0.000 0.274 222 S C -1.615 173.152 174.600 0.278 0.000 1.150 222 S CA -0.850 57.531 58.200 0.302 0.000 0.944 222 S CB 0.943 64.267 63.200 0.206 0.000 1.071 222 S HN 0.396 nan 8.310 nan 0.000 0.479 223 L N 4.859 126.204 121.223 0.202 0.000 2.283 223 L HA 0.582 4.922 4.340 0.001 0.000 0.281 223 L C 1.060 178.047 176.870 0.195 0.000 1.033 223 L CA -0.601 54.312 54.840 0.123 0.000 0.848 223 L CB 0.851 42.873 42.059 -0.061 0.000 1.226 223 L HN 0.786 nan 8.230 nan 0.000 0.429 224 G N 2.453 111.409 108.800 0.261 0.000 2.695 224 G HA2 0.213 4.174 3.960 0.001 0.000 0.213 224 G HA3 0.213 4.174 3.960 0.001 0.000 0.213 224 G C -0.153 174.871 174.900 0.205 0.000 1.406 224 G CA -0.614 44.605 45.100 0.198 0.000 1.049 224 G HN 0.676 nan 8.290 nan 0.000 0.573 225 N N -1.542 117.199 118.700 0.070 0.000 2.381 225 N HA 0.158 4.899 4.740 0.001 0.000 0.254 225 N C 1.353 176.676 175.510 -0.312 0.000 1.264 225 N CA 0.302 53.304 53.050 -0.080 0.000 0.942 225 N CB 1.007 39.446 38.487 -0.080 0.000 1.190 225 N HN 0.517 nan 8.380 nan 0.000 0.495 226 V N -3.693 115.836 119.914 -0.643 0.000 2.594 226 V HA -0.134 3.987 4.120 0.001 0.000 0.253 226 V C 1.979 177.834 176.094 -0.399 0.000 1.069 226 V CA 1.762 63.460 62.300 -1.003 0.000 1.082 226 V CB -0.982 30.411 31.823 -0.716 0.000 0.680 226 V HN 0.789 nan 8.190 nan 0.000 0.469 227 E N 1.782 121.857 120.200 -0.208 0.000 2.051 227 E HA -0.200 4.150 4.350 0.001 0.000 0.189 227 E C 2.295 178.885 176.600 -0.017 0.000 0.979 227 E CA 1.684 58.034 56.400 -0.084 0.000 0.803 227 E CB -0.010 29.654 29.700 -0.060 0.000 0.761 227 E HN 0.953 nan 8.360 nan 0.000 0.451 228 E N -0.248 119.953 120.200 0.002 0.000 2.385 228 E HA 0.010 4.361 4.350 0.001 0.000 0.194 228 E C -0.055 176.612 176.600 0.111 0.000 1.013 228 E CA 0.348 56.778 56.400 0.050 0.000 0.866 228 E CB 0.065 29.793 29.700 0.047 0.000 0.832 228 E HN -0.117 nan 8.360 nan 0.000 0.500 229 T N 2.069 116.738 114.554 0.192 0.000 2.767 229 T HA 0.501 4.852 4.350 0.001 0.000 0.288 229 T C -0.323 174.613 174.700 0.393 0.000 0.963 229 T CA -0.486 61.824 62.100 0.350 0.000 1.019 229 T CB 1.156 70.380 68.868 0.593 0.000 0.923 229 T HN 0.083 nan 8.240 nan 0.000 0.468 230 L N 3.988 125.310 121.223 0.165 0.000 2.301 230 L HA 0.557 4.898 4.340 0.001 0.000 0.264 230 L C -2.436 174.038 176.870 -0.661 0.000 1.016 230 L CA -3.052 51.709 54.840 -0.131 0.000 0.821 230 L CB 1.718 43.718 42.059 -0.098 0.000 1.346 230 L HN 0.314 nan 8.230 nan 0.000 0.429 231 P HA -0.044 nan 4.420 nan 0.000 0.268 231 P C -0.833 176.073 177.300 -0.657 0.000 1.208 231 P CA -0.187 62.114 63.100 -1.333 0.000 0.777 231 P CB 0.311 30.945 31.700 -1.777 0.000 0.875 232 N N 3.721 122.205 118.700 -0.361 0.000 2.452 232 N HA -0.004 4.737 4.740 0.001 0.000 0.266 232 N C -1.275 174.273 175.510 0.064 0.000 1.209 232 N CA -1.418 51.605 53.050 -0.045 0.000 0.929 232 N CB 0.361 38.910 38.487 0.104 0.000 1.063 232 N HN 0.251 nan 8.380 nan 0.000 0.472 233 P HA -0.136 nan 4.420 nan 0.000 0.220 233 P C 0.632 177.913 177.300 -0.031 0.000 1.148 233 P CA 1.323 64.442 63.100 0.031 0.000 0.803 233 P CB 0.095 31.725 31.700 -0.118 0.000 0.782 234 H N -0.593 118.546 119.070 0.114 0.000 2.546 234 H HA 0.121 4.678 4.556 0.001 0.000 0.277 234 H C 1.784 177.185 175.328 0.123 0.000 1.004 234 H CA 0.727 56.833 56.048 0.097 0.000 1.231 234 H CB -0.077 29.734 29.762 0.081 0.000 1.382 234 H HN 0.250 nan 8.280 nan 0.000 0.580 235 L N 0.255 121.643 121.223 0.276 0.000 2.640 235 L HA 0.131 4.471 4.340 0.001 0.000 0.230 235 L C 1.205 178.257 176.870 0.304 0.000 1.123 235 L CA -0.131 54.899 54.840 0.317 0.000 0.900 235 L CB 0.285 42.518 42.059 0.291 0.000 1.146 235 L HN -0.074 nan 8.230 nan 0.000 0.484 236 R N 2.374 122.959 120.500 0.141 0.000 2.537 236 R HA -0.003 4.338 4.340 0.001 0.000 0.281 236 R C -0.154 176.029 176.300 -0.195 0.000 0.988 236 R CA 0.328 56.233 56.100 -0.325 0.000 1.077 236 R CB 0.435 30.566 30.300 -0.282 0.000 0.932 236 R HN 0.084 nan 8.270 nan 0.000 0.409 237 K N 3.356 123.538 120.400 -0.364 0.000 2.249 237 K HA 0.074 4.395 4.320 0.001 0.000 0.280 237 K C -0.555 175.930 176.600 -0.193 0.000 1.033 237 K CA -0.229 55.888 56.287 -0.283 0.000 0.946 237 K CB 0.809 33.037 32.500 -0.453 0.000 1.005 237 K HN 0.645 nan 8.250 nan 0.000 0.469 238 D N 0.325 120.665 120.400 -0.101 0.000 2.610 238 D HA 0.185 4.826 4.640 0.001 0.000 0.271 238 D C -0.065 176.204 176.300 -0.051 0.000 1.174 238 D CA -0.867 53.085 54.000 -0.079 0.000 0.949 238 D CB 0.898 41.665 40.800 -0.056 0.000 1.430 238 D HN 0.181 nan 8.370 nan 0.000 0.467 239 K N -0.793 119.582 120.400 -0.043 0.000 2.356 239 K HA 0.072 4.393 4.320 0.001 0.000 0.195 239 K C 0.863 177.454 176.600 -0.015 0.000 1.037 239 K CA 0.327 56.596 56.287 -0.030 0.000 1.014 239 K CB -0.004 32.476 32.500 -0.033 0.000 0.815 239 K HN 0.467 nan 8.250 nan 0.000 0.507 240 N N 0.295 118.988 118.700 -0.012 0.000 2.294 240 N HA -0.052 4.689 4.740 0.001 0.000 0.186 240 N C 0.559 176.071 175.510 0.003 0.000 1.107 240 N CA -0.019 53.028 53.050 -0.006 0.000 0.884 240 N CB 0.188 38.670 38.487 -0.008 0.000 1.030 240 N HN -0.058 nan 8.380 nan 0.000 0.482 241 S N 0.017 115.721 115.700 0.008 0.000 2.693 241 S HA 0.367 4.838 4.470 0.001 0.000 0.276 241 S C 0.037 174.650 174.600 0.022 0.000 1.192 241 S CA -0.569 57.640 58.200 0.016 0.000 0.994 241 S CB 0.676 63.889 63.200 0.020 0.000 1.012 241 S HN 0.086 nan 8.310 nan 0.000 0.550 242 T N 3.614 118.180 114.554 0.021 0.000 2.829 242 T HA 0.240 4.590 4.350 0.001 0.000 0.293 242 T C -2.258 172.457 174.700 0.026 0.000 0.970 242 T CA -0.302 61.810 62.100 0.020 0.000 1.168 242 T CB -0.544 68.332 68.868 0.013 0.000 0.911 242 T HN 0.485 nan 8.240 nan 0.000 0.535 243 P HA 0.086 nan 4.420 nan 0.000 0.264 243 P C -0.085 177.203 177.300 -0.020 0.000 1.183 243 P CA -0.109 63.029 63.100 0.063 0.000 0.763 243 P CB 0.349 32.095 31.700 0.077 0.000 0.807 244 L N 3.139 124.249 121.223 -0.189 0.000 2.439 244 L HA 0.233 4.574 4.340 0.001 0.000 0.269 244 L C 0.964 177.796 176.870 -0.063 0.000 1.179 244 L CA 0.046 54.719 54.840 -0.278 0.000 0.828 244 L CB 0.224 41.855 42.059 -0.713 0.000 1.106 244 L HN 0.322 nan 8.230 nan 0.000 0.467 245 K N 1.866 122.287 120.400 0.035 0.000 2.259 245 K HA 0.483 4.804 4.320 0.001 0.000 0.249 245 K C -1.126 175.443 176.600 -0.051 0.000 0.942 245 K CA -0.924 55.406 56.287 0.071 0.000 0.816 245 K CB 2.112 34.615 32.500 0.006 0.000 1.155 245 K HN 0.193 nan 8.250 nan 0.000 0.428 246 L N 3.047 124.192 121.223 -0.130 0.000 2.281 246 L HA 0.198 4.539 4.340 0.001 0.000 0.285 246 L C 0.359 177.030 176.870 -0.333 0.000 1.074 246 L CA 0.339 54.927 54.840 -0.419 0.000 0.817 246 L CB 0.457 42.341 42.059 -0.291 0.000 1.168 246 L HN 0.598 nan 8.230 nan 0.000 0.434 247 N N 4.073 122.428 118.700 -0.574 0.000 2.461 247 N HA -0.008 4.733 4.740 0.001 0.000 0.188 247 N C -0.172 174.833 175.510 -0.841 0.000 1.134 247 N CA 0.750 53.333 53.050 -0.780 0.000 0.878 247 N CB 0.213 38.103 38.487 -0.995 0.000 0.972 247 N HN 0.547 nan 8.380 nan 0.000 0.456 248 F N 0.404 120.363 119.950 0.015 0.000 2.805 248 F HA 0.327 4.855 4.527 0.001 0.000 0.317 248 F C 1.490 177.335 175.800 0.075 0.000 1.146 248 F CA -0.781 57.263 58.000 0.073 0.000 1.265 248 F CB 0.099 39.129 39.000 0.050 0.000 0.992 248 F HN -0.139 nan 8.300 nan 0.000 0.511 249 E N -0.002 120.286 120.200 0.148 0.000 2.085 249 E HA -0.283 4.068 4.350 0.001 0.000 0.194 249 E C 1.606 178.300 176.600 0.157 0.000 0.994 249 E CA 1.930 58.406 56.400 0.126 0.000 0.801 249 E CB -0.220 29.534 29.700 0.089 0.000 0.743 249 E HN 0.627 nan 8.360 nan 0.000 0.453 250 W N 1.958 123.298 121.300 0.066 0.000 2.355 250 W HA -0.199 4.462 4.660 0.001 0.000 0.309 250 W C 1.958 178.546 176.519 0.114 0.000 1.206 250 W CA 1.886 59.272 57.345 0.069 0.000 1.284 250 W CB 0.086 29.574 29.460 0.047 0.000 1.145 250 W HN -0.028 nan 8.180 nan 0.000 0.502 251 E N 0.146 120.640 120.200 0.490 0.000 2.085 251 E HA -0.234 4.117 4.350 0.001 0.000 0.194 251 E C 2.019 178.684 176.600 0.110 0.000 0.994 251 E CA 2.160 58.831 56.400 0.452 0.000 0.801 251 E CB -0.555 29.455 29.700 0.515 0.000 0.743 251 E HN 0.352 nan 8.360 nan 0.000 0.453 252 I N 0.783 121.373 120.570 0.033 0.000 2.233 252 I HA -0.224 3.947 4.170 0.001 0.000 0.243 252 I C 2.122 178.148 176.117 -0.152 0.000 1.093 252 I CA 1.161 62.416 61.300 -0.075 0.000 1.380 252 I CB -0.206 37.770 38.000 -0.040 0.000 1.067 252 I HN 0.092 nan 8.210 nan 0.000 0.413 253 E N 0.742 120.834 120.200 -0.180 0.000 2.150 253 E HA -0.179 4.172 4.350 0.001 0.000 0.193 253 E C 0.746 177.120 176.600 -0.377 0.000 0.985 253 E CA 1.141 57.393 56.400 -0.247 0.000 0.814 253 E CB -0.161 29.399 29.700 -0.232 0.000 0.752 253 E HN 0.560 nan 8.360 nan 0.000 0.466 254 N N 0.536 118.900 118.700 -0.561 0.000 2.275 254 N HA 0.017 4.757 4.740 0.001 0.000 0.236 254 N C -0.374 174.862 175.510 -0.457 0.000 1.154 254 N CA -0.245 52.396 53.050 -0.682 0.000 0.866 254 N CB 0.478 38.035 38.487 -1.551 0.000 1.093 254 N HN 0.076 nan 8.380 nan 0.000 0.515 255 R N 0.443 120.697 120.500 -0.411 0.000 2.756 255 R HA -0.049 4.291 4.340 0.001 0.000 0.264 255 R C -0.536 175.383 176.300 -0.635 0.000 1.026 255 R CA -0.175 55.586 56.100 -0.565 0.000 1.121 255 R CB 0.133 30.207 30.300 -0.376 0.000 0.999 255 R HN 0.141 nan 8.270 nan 0.000 0.449 256 Y N 2.330 122.038 120.300 -0.987 0.000 2.745 256 Y HA -0.043 4.508 4.550 0.001 0.000 0.335 256 Y C -0.129 175.471 175.900 -0.499 0.000 1.212 256 Y CA 0.818 58.534 58.100 -0.640 0.000 1.535 256 Y CB 0.413 38.568 38.460 -0.509 0.000 1.220 256 Y HN 0.505 nan 8.280 nan 0.000 0.531 257 K N 5.811 125.684 120.400 -0.877 0.000 2.297 257 K HA 0.146 4.467 4.320 0.001 0.000 0.286 257 K C -0.731 175.569 176.600 -0.500 0.000 1.053 257 K CA -0.485 55.440 56.287 -0.604 0.000 0.940 257 K CB 0.362 32.607 32.500 -0.426 0.000 1.019 257 K HN 0.589 nan 8.250 nan 0.000 0.475 258 H N 1.542 120.477 119.070 -0.224 0.000 2.481 258 H HA 0.113 4.669 4.556 0.001 0.000 0.339 258 H C 0.263 175.528 175.328 -0.105 0.000 1.131 258 H CA -0.889 55.093 56.048 -0.110 0.000 1.301 258 H CB 1.007 30.740 29.762 -0.048 0.000 1.476 258 H HN 0.664 nan 8.280 nan 0.000 0.529 259 N N 0.662 119.399 118.700 0.062 0.000 2.495 259 N HA -0.003 4.738 4.740 0.001 0.000 0.294 259 N C 0.974 176.487 175.510 0.005 0.000 1.276 259 N CA -0.525 52.531 53.050 0.009 0.000 0.973 259 N CB 0.689 39.173 38.487 -0.005 0.000 1.143 259 N HN 0.350 nan 8.380 nan 0.000 0.589 260 E N -0.499 119.695 120.200 -0.011 0.000 2.097 260 E HA -0.121 4.229 4.350 0.001 0.000 0.196 260 E C 1.749 178.328 176.600 -0.034 0.000 1.000 260 E CA 0.893 57.281 56.400 -0.019 0.000 0.804 260 E CB -0.459 29.230 29.700 -0.018 0.000 0.740 260 E HN 0.454 nan 8.360 nan 0.000 0.454 261 V N 0.738 120.628 119.914 -0.040 0.000 2.255 261 V HA -0.256 3.865 4.120 0.001 0.000 0.247 261 V C 2.418 178.455 176.094 -0.096 0.000 1.051 261 V CA 2.438 64.702 62.300 -0.060 0.000 1.018 261 V CB -0.918 30.871 31.823 -0.057 0.000 0.641 261 V HN 0.434 nan 8.190 nan 0.000 0.445 262 T N -3.458 111.023 114.554 -0.122 0.000 3.069 262 T HA 0.177 4.528 4.350 0.001 0.000 0.252 262 T C 0.560 175.052 174.700 -0.347 0.000 1.053 262 T CA -0.278 61.671 62.100 -0.251 0.000 0.964 262 T CB -0.193 68.492 68.868 -0.305 0.000 1.005 262 T HN 0.313 nan 8.240 nan 0.000 0.532 263 K N 1.964 122.292 120.400 -0.119 0.000 2.451 263 K HA 0.485 4.806 4.320 0.001 0.000 0.280 263 K C -0.285 176.301 176.600 -0.023 0.000 1.020 263 K CA -0.106 56.188 56.287 0.012 0.000 1.008 263 K CB 0.502 33.019 32.500 0.028 0.000 0.917 263 K HN 0.417 nan 8.250 nan 0.000 0.478 264 A N 3.593 126.447 122.820 0.057 0.000 2.304 264 A HA 0.180 4.501 4.320 0.001 0.000 0.314 264 A C -0.548 177.052 177.584 0.026 0.000 1.187 264 A CA -0.673 51.367 52.037 0.004 0.000 0.810 264 A CB 0.716 19.721 19.000 0.009 0.000 1.183 264 A HN 0.815 nan 8.150 nan 0.000 0.487 265 E N 3.129 123.329 120.200 0.000 0.000 2.360 265 E HA 0.325 4.676 4.350 0.001 0.000 0.269 265 E C -2.073 174.548 176.600 0.035 0.000 1.022 265 E CA -1.470 54.940 56.400 0.015 0.000 0.887 265 E CB 0.436 30.137 29.700 0.002 0.000 0.990 265 E HN 0.431 nan 8.360 nan 0.000 0.426 266 P HA 0.029 nan 4.420 nan 0.000 0.268 266 P C -0.833 176.526 177.300 0.098 0.000 1.208 266 P CA 0.344 63.502 63.100 0.096 0.000 0.777 266 P CB 0.428 32.189 31.700 0.100 0.000 0.875 267 I N 3.724 124.387 120.570 0.154 0.000 2.328 267 I HA 0.292 4.462 4.170 0.001 0.000 0.287 267 I C -1.901 174.315 176.117 0.166 0.000 1.012 267 I CA -2.203 59.192 61.300 0.158 0.000 1.195 267 I CB 1.548 39.690 38.000 0.237 0.000 1.350 267 I HN 0.236 nan 8.210 nan 0.000 0.464 268 P HA 0.247 nan 4.420 nan 0.000 0.278 268 P C -0.140 177.192 177.300 0.053 0.000 1.258 268 P CA -0.512 62.642 63.100 0.090 0.000 0.811 268 P CB 1.593 33.332 31.700 0.065 0.000 1.063 269 I N 0.649 121.227 120.570 0.014 0.000 2.815 269 I HA 0.065 4.236 4.170 0.001 0.000 0.291 269 I C 0.526 176.603 176.117 -0.067 0.000 1.209 269 I CA -0.110 61.136 61.300 -0.090 0.000 1.431 269 I CB 0.553 38.400 38.000 -0.255 0.000 1.351 269 I HN 0.432 nan 8.210 nan 0.000 0.585 270 A N 5.694 128.472 122.820 -0.070 0.000 2.407 270 A HA 0.093 4.414 4.320 0.001 0.000 0.248 270 A C 0.904 178.458 177.584 -0.050 0.000 1.082 270 A CA -0.316 51.700 52.037 -0.036 0.000 0.785 270 A CB 0.229 19.221 19.000 -0.013 0.000 1.020 270 A HN 0.869 nan 8.150 nan 0.000 0.489 271 D N 0.882 121.265 120.400 -0.027 0.000 2.104 271 D HA -0.204 4.437 4.640 0.001 0.000 0.194 271 D C 1.917 178.201 176.300 -0.026 0.000 0.994 271 D CA 2.033 56.017 54.000 -0.026 0.000 0.830 271 D CB -0.206 40.588 40.800 -0.010 0.000 0.959 271 D HN 0.897 nan 8.370 nan 0.000 0.452 272 E N 0.733 120.924 120.200 -0.014 0.000 2.160 272 E HA -0.194 4.157 4.350 0.001 0.000 0.195 272 E C 1.109 177.707 176.600 -0.003 0.000 0.991 272 E CA 1.130 57.527 56.400 -0.005 0.000 0.810 272 E CB -0.140 29.561 29.700 0.002 0.000 0.742 272 E HN 0.186 nan 8.360 nan 0.000 0.466 273 D N 1.156 121.547 120.400 -0.014 0.000 2.162 273 D HA -0.047 4.594 4.640 0.001 0.000 0.203 273 D C 2.133 178.382 176.300 -0.085 0.000 0.967 273 D CA 0.460 54.448 54.000 -0.020 0.000 0.840 273 D CB -0.190 40.575 40.800 -0.057 0.000 0.972 273 D HN 0.183 nan 8.370 nan 0.000 0.482 274 L N 0.773 121.916 121.223 -0.134 0.000 2.042 274 L HA -0.181 4.160 4.340 0.001 0.000 0.210 274 L C 2.340 179.171 176.870 -0.066 0.000 1.076 274 L CA 0.863 55.608 54.840 -0.159 0.000 0.749 274 L CB -0.071 41.910 42.059 -0.130 0.000 0.893 274 L HN -0.075 nan 8.230 nan 0.000 0.432 275 V N -0.257 119.635 119.914 -0.036 0.000 2.255 275 V HA -0.345 3.776 4.120 0.001 0.000 0.247 275 V C 2.476 178.564 176.094 -0.011 0.000 1.051 275 V CA 1.960 64.250 62.300 -0.016 0.000 1.018 275 V CB -0.568 31.250 31.823 -0.008 0.000 0.641 275 V HN 0.370 nan 8.190 nan 0.000 0.445 276 K N -0.062 120.342 120.400 0.007 0.000 2.034 276 K HA -0.210 4.111 4.320 0.001 0.000 0.214 276 K C 1.834 178.453 176.600 0.031 0.000 1.051 276 K CA 2.019 58.326 56.287 0.034 0.000 0.931 276 K CB -0.622 31.932 32.500 0.090 0.000 0.715 276 K HN 0.404 nan 8.250 nan 0.000 0.446 277 I N 0.698 121.289 120.570 0.036 0.000 2.226 277 I HA -0.263 3.908 4.170 0.001 0.000 0.245 277 I C 1.976 178.111 176.117 0.031 0.000 1.100 277 I CA 1.431 62.767 61.300 0.059 0.000 1.374 277 I CB -0.161 37.880 38.000 0.069 0.000 1.057 277 I HN 0.243 nan 8.210 nan 0.000 0.413 278 E N 0.289 120.489 120.200 -0.000 0.000 2.153 278 E HA -0.213 4.138 4.350 0.001 0.000 0.194 278 E C 1.731 178.230 176.600 -0.168 0.000 0.988 278 E CA 0.844 57.224 56.400 -0.033 0.000 0.811 278 E CB -0.181 29.514 29.700 -0.008 0.000 0.746 278 E HN 0.399 nan 8.360 nan 0.000 0.466 279 N N 0.570 119.174 118.700 -0.161 0.000 2.430 279 N HA -0.116 4.625 4.740 0.001 0.000 0.186 279 N C 1.557 176.824 175.510 -0.406 0.000 1.032 279 N CA 0.710 53.602 53.050 -0.264 0.000 0.893 279 N CB 0.024 38.451 38.487 -0.101 0.000 0.957 279 N HN 0.228 nan 8.380 nan 0.000 0.442 280 L N -0.541 120.536 121.223 -0.243 0.000 2.179 280 L HA -0.041 4.300 4.340 0.001 0.000 0.208 280 L C 0.123 176.951 176.870 -0.071 0.000 1.096 280 L CA 0.489 55.270 54.840 -0.099 0.000 0.779 280 L CB -0.403 41.693 42.059 0.061 0.000 0.922 280 L HN 0.279 nan 8.230 nan 0.000 0.443 281 H N -0.001 119.093 119.070 0.040 0.000 2.791 281 H HA -0.122 4.435 4.556 0.001 0.000 0.302 281 H C -0.312 174.998 175.328 -0.029 0.000 1.198 281 H CA 0.724 56.775 56.048 0.005 0.000 1.145 281 H CB -1.800 27.961 29.762 -0.000 0.000 1.385 281 H HN 0.475 nan 8.280 nan 0.000 0.409 282 E N 0.472 120.690 120.200 0.029 0.000 2.356 282 E HA 0.387 4.737 4.350 0.001 0.000 0.275 282 E C -0.505 175.971 176.600 -0.206 0.000 0.904 282 E CA -0.711 55.605 56.400 -0.139 0.000 0.757 282 E CB 2.673 32.233 29.700 -0.233 0.000 1.232 282 E HN 0.108 nan 8.360 nan 0.000 0.442 283 D N 0.366 120.557 120.400 -0.348 0.000 2.269 283 D HA 0.452 5.093 4.640 0.001 0.000 0.244 283 D C -1.379 174.568 176.300 -0.589 0.000 0.992 283 D CA -0.284 53.536 54.000 -0.301 0.000 0.894 283 D CB 0.822 41.492 40.800 -0.217 0.000 1.248 283 D HN 0.224 nan 8.370 nan 0.000 0.468 284 Y N 1.034 121.205 120.300 -0.215 0.000 2.462 284 Y HA 0.363 4.914 4.550 0.001 0.000 0.346 284 Y C -0.298 175.396 175.900 -0.344 0.000 0.976 284 Y CA -1.052 56.912 58.100 -0.227 0.000 1.044 284 Y CB 1.059 39.433 38.460 -0.144 0.000 1.230 284 Y HN 0.280 nan 8.280 nan 0.000 0.455 285 Y N 3.709 123.894 120.300 -0.190 0.000 2.550 285 Y HA 0.064 4.615 4.550 0.001 0.000 0.343 285 Y C -1.786 173.913 175.900 -0.336 0.000 1.245 285 Y CA -1.381 56.469 58.100 -0.417 0.000 1.462 285 Y CB -0.192 37.862 38.460 -0.678 0.000 1.340 285 Y HN 0.332 nan 8.280 nan 0.000 0.604 286 P HA -0.023 nan 4.420 nan 0.000 0.271 286 P C 0.635 177.531 177.300 -0.672 0.000 1.233 286 P CA 0.193 62.856 63.100 -0.729 0.000 0.789 286 P CB 0.706 31.447 31.700 -1.598 0.000 0.951 287 G N 0.475 108.921 108.800 -0.590 0.000 2.462 287 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 287 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 287 G C 0.999 175.522 174.900 -0.627 0.000 1.121 287 G CA 0.398 45.346 45.100 -0.252 0.000 0.758 287 G HN 0.711 nan 8.290 nan 0.000 0.559 288 W N -1.067 119.515 121.300 -1.197 0.000 2.961 288 W HA 0.263 4.923 4.660 0.001 0.000 0.240 288 W C 1.227 177.504 176.519 -0.403 0.000 1.305 288 W CA -0.409 56.033 57.345 -1.504 0.000 1.465 288 W CB -0.580 28.129 29.460 -1.251 0.000 1.135 288 W HN 0.111 nan 8.180 nan 0.000 0.688 289 Y N 0.869 121.009 120.300 -0.268 0.000 2.583 289 Y HA 0.119 4.669 4.550 0.001 0.000 0.293 289 Y C 0.919 176.811 175.900 -0.013 0.000 1.157 289 Y CA 0.109 58.141 58.100 -0.113 0.000 1.315 289 Y CB -0.402 37.910 38.460 -0.246 0.000 1.021 289 Y HN -0.064 nan 8.280 nan 0.000 0.536 290 L N 0.386 121.729 121.223 0.199 0.000 2.272 290 L HA 0.302 4.642 4.340 0.001 0.000 0.289 290 L C 0.618 177.747 176.870 0.432 0.000 1.032 290 L CA -0.326 54.681 54.840 0.279 0.000 0.810 290 L CB 1.050 43.291 42.059 0.303 0.000 1.205 290 L HN 0.034 nan 8.230 nan 0.000 0.422 291 V N -0.200 119.895 119.914 0.302 0.000 3.380 291 V HA 0.387 4.507 4.120 0.001 0.000 0.307 291 V C 0.023 176.232 176.094 0.191 0.000 1.434 291 V CA -0.274 62.224 62.300 0.330 0.000 1.075 291 V CB 0.393 32.384 31.823 0.281 0.000 0.954 291 V HN 0.718 nan 8.190 nan 0.000 0.444 292 D N 1.281 121.762 120.400 0.134 0.000 2.412 292 D HA 0.250 4.890 4.640 0.001 0.000 0.224 292 D C 0.633 176.968 176.300 0.059 0.000 1.093 292 D CA -0.016 54.022 54.000 0.063 0.000 0.850 292 D CB 1.472 42.274 40.800 0.004 0.000 1.046 292 D HN 0.309 nan 8.370 nan 0.000 0.507 293 D N 2.269 122.701 120.400 0.054 0.000 2.190 293 D HA -0.186 4.455 4.640 0.001 0.000 0.200 293 D C 1.435 177.748 176.300 0.022 0.000 0.992 293 D CA 1.196 55.220 54.000 0.039 0.000 0.854 293 D CB 0.303 41.120 40.800 0.028 0.000 0.936 293 D HN 0.409 nan 8.370 nan 0.000 0.462 294 K N -0.190 120.214 120.400 0.006 0.000 2.362 294 K HA 0.016 4.336 4.320 0.001 0.000 0.200 294 K C 1.243 177.838 176.600 -0.010 0.000 1.046 294 K CA 0.560 56.843 56.287 -0.006 0.000 0.952 294 K CB 0.176 32.665 32.500 -0.017 0.000 0.753 294 K HN 0.261 nan 8.250 nan 0.000 0.466 295 L N -0.320 120.891 121.223 -0.019 0.000 2.693 295 L HA 0.107 4.448 4.340 0.001 0.000 0.235 295 L C 1.872 178.782 176.870 0.066 0.000 1.127 295 L CA -0.048 54.774 54.840 -0.031 0.000 0.914 295 L CB 0.106 42.029 42.059 -0.227 0.000 1.193 295 L HN 0.146 nan 8.230 nan 0.000 0.502 296 E N 1.484 121.731 120.200 0.077 0.000 2.097 296 E HA -0.210 4.141 4.350 0.001 0.000 0.196 296 E C 1.485 178.164 176.600 0.132 0.000 1.000 296 E CA 1.340 57.810 56.400 0.118 0.000 0.804 296 E CB 0.235 29.985 29.700 0.083 0.000 0.740 296 E HN 0.387 nan 8.360 nan 0.000 0.454 297 R N -0.772 119.788 120.500 0.101 0.000 2.515 297 R HA 0.244 4.585 4.340 0.001 0.000 0.294 297 R C 1.360 177.725 176.300 0.107 0.000 1.021 297 R CA 0.298 56.460 56.100 0.104 0.000 1.081 297 R CB 0.662 31.006 30.300 0.073 0.000 1.263 297 R HN 0.077 nan 8.270 nan 0.000 0.557 298 A N 0.728 123.628 122.820 0.133 0.000 2.015 298 A HA -0.014 4.306 4.320 0.001 0.000 0.219 298 A C 1.584 179.231 177.584 0.105 0.000 1.163 298 A CA 1.103 53.231 52.037 0.152 0.000 0.646 298 A CB -0.167 19.007 19.000 0.291 0.000 0.806 298 A HN 0.351 nan 8.150 nan 0.000 0.448 299 G N 0.662 109.515 108.800 0.087 0.000 3.101 299 G HA2 0.435 4.396 3.960 0.001 0.000 0.272 299 G HA3 0.435 4.396 3.960 0.001 0.000 0.272 299 G C -0.063 174.873 174.900 0.060 0.000 0.801 299 G CA -0.437 44.679 45.100 0.026 0.000 1.978 299 G HN 0.150 nan 8.290 nan 0.000 0.591 300 R N 1.064 121.600 120.500 0.061 0.000 2.686 300 R HA 0.324 4.665 4.340 0.001 0.000 0.283 300 R C -0.159 176.171 176.300 0.051 0.000 0.978 300 R CA -1.148 54.994 56.100 0.070 0.000 0.897 300 R CB 1.709 32.053 30.300 0.072 0.000 1.192 300 R HN 0.134 nan 8.270 nan 0.000 0.457 301 I N 2.280 122.881 120.570 0.051 0.000 2.775 301 I HA -0.047 4.124 4.170 0.001 0.000 0.290 301 I C 1.091 177.229 176.117 0.035 0.000 1.203 301 I CA 0.364 61.688 61.300 0.039 0.000 1.433 301 I CB 0.042 38.063 38.000 0.036 0.000 1.354 301 I HN 0.253 nan 8.210 nan 0.000 0.579 302 K N 6.155 126.572 120.400 0.029 0.000 2.416 302 K HA 0.098 4.419 4.320 0.001 0.000 0.283 302 K C -0.184 176.431 176.600 0.026 0.000 1.037 302 K CA -0.083 56.220 56.287 0.027 0.000 0.995 302 K CB 0.596 33.111 32.500 0.024 0.000 0.938 302 K HN 0.398 nan 8.250 nan 0.000 0.475 303 K N 3.331 123.747 120.400 0.027 0.000 2.395 303 K HA 0.456 4.777 4.320 0.001 0.000 0.245 303 K C -0.735 175.879 176.600 0.024 0.000 1.017 303 K CA -0.776 55.526 56.287 0.025 0.000 0.852 303 K CB 1.817 34.334 32.500 0.028 0.000 1.311 303 K HN 0.702 nan 8.250 nan 0.000 0.452 304 K N 0.000 120.413 120.400 0.022 0.000 2.780 304 K HA 0.000 4.321 4.320 0.001 0.000 0.191 304 K CA 0.000 56.300 56.287 0.022 0.000 0.838 304 K CB 0.000 32.515 32.500 0.025 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543