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 3pg5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTISFFNNKG GVGKTTLSTN VAHYFALQGK RVLYVDCDPQ CNATQLXLTE DATA SEQUENCE EQTESIYLXX XXDEVAERNS LAKTVYAIFV PLREGESQIA AEITPXRSER DATA SEQUENCE FGVDVLPGHP ALSQIEDLXS DSWQSALGRQ TGPFRRIHWA GQLAHAXERD DATA SEQUENCE DRYDVIFFDV GPSLGPFNRT VLLGCDAFVT PTATDLFSFH AFGNLARWFD DATA SEQUENCE AWVTQYAEIH EGNXAEWKKY SADVEAKTRP LRLGGFDGEG LRYLGYTTLX DATA SEQUENCE XXXXXXXXXX XXXXXXERFR GRFAAEAERI SNSLSKHSNS TLLGHVPXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAYAEKINSV AANVYKALFP DATA SEQUENCE NE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.263 176.300 -0.062 0.000 0.893 2 R CA 0.000 56.003 56.100 -0.162 0.000 0.921 2 R CB 0.000 30.067 30.300 -0.389 0.000 0.687 3 T N -1.316 113.204 114.554 -0.057 0.000 2.841 3 T HA 0.715 5.066 4.350 0.002 0.000 0.285 3 T C -0.336 174.319 174.700 -0.075 0.000 0.991 3 T CA -0.729 61.356 62.100 -0.024 0.000 0.966 3 T CB 1.332 70.310 68.868 0.183 0.000 0.962 3 T HN 0.392 nan 8.240 nan 0.000 0.438 4 I N 1.523 121.944 120.570 -0.247 0.000 2.957 4 I HA 0.887 5.058 4.170 0.002 0.000 0.310 4 I C -0.758 175.269 176.117 -0.151 0.000 1.063 4 I CA -0.472 60.657 61.300 -0.285 0.000 1.033 4 I CB 2.367 40.004 38.000 -0.605 0.000 1.230 4 I HN 0.941 nan 8.210 nan 0.000 0.447 5 S N 3.928 119.617 115.700 -0.018 0.000 2.543 5 S HA 0.586 5.057 4.470 0.002 0.000 0.274 5 S C -1.773 172.948 174.600 0.202 0.000 1.149 5 S CA -0.459 57.867 58.200 0.210 0.000 0.866 5 S CB 0.497 63.867 63.200 0.284 0.000 1.111 5 S HN 0.288 nan 8.310 nan 0.000 0.457 6 F N 4.011 124.141 119.950 0.299 0.000 2.318 6 F HA 0.457 4.984 4.527 0.002 0.000 0.356 6 F C -0.143 175.872 175.800 0.357 0.000 1.109 6 F CA -0.684 57.518 58.000 0.336 0.000 1.234 6 F CB 0.374 39.529 39.000 0.258 0.000 1.545 6 F HN 0.543 nan 8.300 nan 0.000 0.534 7 F N 3.220 123.426 119.950 0.427 0.000 2.382 7 F HA 0.422 4.950 4.527 0.002 0.000 0.331 7 F C 0.089 176.101 175.800 0.353 0.000 1.121 7 F CA -0.277 57.928 58.000 0.343 0.000 1.183 7 F CB 0.662 39.852 39.000 0.316 0.000 1.207 7 F HN 0.457 nan 8.300 nan 0.000 0.555 8 N N 3.829 122.447 118.700 -0.138 0.000 2.827 8 N HA 0.012 4.753 4.740 0.002 0.000 0.248 8 N C -0.685 174.721 175.510 -0.173 0.000 1.074 8 N CA -0.510 52.594 53.050 0.089 0.000 1.042 8 N CB 1.122 39.700 38.487 0.152 0.000 1.684 8 N HN 0.866 nan 8.380 nan 0.000 0.542 9 N N 2.105 120.813 118.700 0.013 0.000 2.080 9 N HA -0.114 4.627 4.740 0.002 0.000 0.189 9 N C 1.289 176.760 175.510 -0.064 0.000 1.036 9 N CA 0.680 53.681 53.050 -0.082 0.000 0.846 9 N CB 0.185 38.649 38.487 -0.038 0.000 1.015 9 N HN 0.425 nan 8.380 nan 0.000 0.423 10 K N 0.636 121.052 120.400 0.027 0.000 2.034 10 K HA -0.094 4.227 4.320 0.002 0.000 0.214 10 K C 0.866 177.465 176.600 -0.001 0.000 1.051 10 K CA 1.260 57.572 56.287 0.041 0.000 0.931 10 K CB -1.150 31.410 32.500 0.100 0.000 0.715 10 K HN 0.486 nan 8.250 nan 0.000 0.446 11 G N -0.317 108.477 108.800 -0.010 0.000 2.797 11 G HA2 0.037 3.998 3.960 0.002 0.000 0.686 11 G HA3 0.037 3.998 3.960 0.002 0.000 0.686 11 G C 0.115 175.015 174.900 -0.001 0.000 1.452 11 G CA 0.269 45.351 45.100 -0.031 0.000 0.986 11 G HN 0.676 nan 8.290 nan 0.000 0.595 12 G N -1.363 107.440 108.800 0.005 0.000 2.325 12 G HA2 0.582 4.543 3.960 0.002 0.000 0.295 12 G HA3 0.582 4.543 3.960 0.002 0.000 0.295 12 G C 0.600 175.508 174.900 0.015 0.000 1.274 12 G CA 0.635 45.741 45.100 0.011 0.000 0.857 12 G HN 1.997 nan 8.290 nan 0.000 0.499 13 V N 0.804 120.727 119.914 0.014 0.000 2.951 13 V HA 0.251 4.372 4.120 0.002 0.000 0.255 13 V C 2.375 178.483 176.094 0.022 0.000 1.088 13 V CA 3.030 65.338 62.300 0.012 0.000 1.109 13 V CB -0.257 31.570 31.823 0.006 0.000 0.724 13 V HN 1.225 nan 8.190 nan 0.000 0.471 14 G N -0.686 108.134 108.800 0.033 0.000 2.430 14 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 14 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 14 G C 1.568 176.494 174.900 0.045 0.000 1.146 14 G CA 0.805 45.933 45.100 0.046 0.000 0.793 14 G HN 0.512 nan 8.290 nan 0.000 0.537 15 K N 0.033 120.465 120.400 0.054 0.000 2.097 15 K HA -0.058 4.263 4.320 0.002 0.000 0.205 15 K C 2.248 178.865 176.600 0.030 0.000 1.050 15 K CA 1.559 57.890 56.287 0.072 0.000 0.938 15 K CB -0.151 32.408 32.500 0.100 0.000 0.718 15 K HN 0.234 nan 8.250 nan 0.000 0.442 16 T N 0.060 114.628 114.554 0.024 0.000 3.023 16 T HA -0.030 4.321 4.350 0.002 0.000 0.266 16 T C 1.495 176.168 174.700 -0.045 0.000 1.093 16 T CA 1.371 63.477 62.100 0.011 0.000 1.129 16 T CB 0.019 68.897 68.868 0.016 0.000 0.899 16 T HN 0.315 nan 8.240 nan 0.000 0.491 17 T N 1.915 116.451 114.554 -0.030 0.000 2.937 17 T HA 0.226 4.577 4.350 0.002 0.000 0.260 17 T C 1.879 176.547 174.700 -0.053 0.000 1.051 17 T CA 0.275 62.360 62.100 -0.024 0.000 1.141 17 T CB -0.174 68.716 68.868 0.037 0.000 0.879 17 T HN 0.196 nan 8.240 nan 0.000 0.459 18 L N 0.683 121.859 121.223 -0.079 0.000 2.056 18 L HA -0.095 4.246 4.340 0.002 0.000 0.207 18 L C 2.761 179.414 176.870 -0.362 0.000 1.078 18 L CA 1.129 55.879 54.840 -0.150 0.000 0.749 18 L CB -0.396 41.593 42.059 -0.117 0.000 0.901 18 L HN 0.263 nan 8.230 nan 0.000 0.433 19 S N -0.718 114.701 115.700 -0.469 0.000 2.351 19 S HA -0.243 4.228 4.470 0.002 0.000 0.220 19 S C 2.014 176.473 174.600 -0.234 0.000 1.035 19 S CA 2.356 60.241 58.200 -0.526 0.000 1.031 19 S CB -0.474 62.655 63.200 -0.118 0.000 0.928 19 S HN 0.728 nan 8.310 nan 0.000 0.433 20 T N -0.457 113.961 114.554 -0.227 0.000 2.759 20 T HA -0.062 4.289 4.350 0.002 0.000 0.269 20 T C 1.631 176.169 174.700 -0.270 0.000 1.042 20 T CA 1.760 63.578 62.100 -0.469 0.000 1.140 20 T CB -0.822 67.563 68.868 -0.804 0.000 0.864 20 T HN 0.438 nan 8.240 nan 0.000 0.455 21 N N 0.721 119.372 118.700 -0.083 0.000 2.171 21 N HA 0.012 4.753 4.740 0.002 0.000 0.184 21 N C 1.839 177.439 175.510 0.150 0.000 1.021 21 N CA 0.961 54.071 53.050 0.100 0.000 0.854 21 N CB -0.359 38.168 38.487 0.067 0.000 0.994 21 N HN 0.241 nan 8.380 nan 0.000 0.426 22 V N 0.828 120.776 119.914 0.058 0.000 2.343 22 V HA -0.207 3.914 4.120 0.002 0.000 0.247 22 V C 2.270 178.482 176.094 0.197 0.000 1.051 22 V CA 1.841 64.287 62.300 0.243 0.000 1.036 22 V CB -1.068 30.954 31.823 0.332 0.000 0.654 22 V HN 0.352 nan 8.190 nan 0.000 0.451 23 A N -0.150 122.464 122.820 -0.343 0.000 1.917 23 A HA -0.347 3.974 4.320 0.002 0.000 0.219 23 A C 2.129 179.672 177.584 -0.068 0.000 1.182 23 A CA 2.569 54.142 52.037 -0.773 0.000 0.633 23 A CB -0.929 17.501 19.000 -0.950 0.000 0.819 23 A HN 0.770 nan 8.150 nan 0.000 0.448 24 H N -2.266 116.815 119.070 0.020 0.000 2.352 24 H HA -0.224 4.333 4.556 0.002 0.000 0.299 24 H C 1.831 177.277 175.328 0.197 0.000 1.097 24 H CA 2.252 58.401 56.048 0.169 0.000 1.311 24 H CB -0.496 29.442 29.762 0.294 0.000 1.377 24 H HN 0.590 nan 8.280 nan 0.000 0.504 25 Y N -0.354 120.015 120.300 0.116 0.000 2.145 25 Y HA -0.233 4.318 4.550 0.002 0.000 0.286 25 Y C 1.749 177.680 175.900 0.051 0.000 1.145 25 Y CA 1.750 59.879 58.100 0.049 0.000 1.148 25 Y CB -0.547 38.014 38.460 0.167 0.000 0.981 25 Y HN 0.193 nan 8.280 nan 0.000 0.507 26 F N 0.080 120.051 119.950 0.035 0.000 2.202 26 F HA -0.194 4.334 4.527 0.002 0.000 0.301 26 F C 2.520 178.233 175.800 -0.144 0.000 1.082 26 F CA 1.121 59.114 58.000 -0.012 0.000 1.313 26 F CB -1.125 38.086 39.000 0.352 0.000 1.024 26 F HN 0.190 nan 8.300 nan 0.000 0.495 27 A N -0.103 122.755 122.820 0.063 0.000 1.930 27 A HA -0.106 4.215 4.320 0.002 0.000 0.217 27 A C 2.256 179.730 177.584 -0.184 0.000 1.175 27 A CA 1.210 53.225 52.037 -0.036 0.000 0.627 27 A CB -0.980 17.997 19.000 -0.038 0.000 0.815 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.554 120.466 121.223 -0.338 0.000 2.141 28 L HA -0.153 4.188 4.340 0.002 0.000 0.209 28 L C 1.713 178.352 176.870 -0.385 0.000 1.094 28 L CA 0.708 55.327 54.840 -0.368 0.000 0.763 28 L CB -0.416 41.383 42.059 -0.434 0.000 0.908 28 L HN 0.369 nan 8.230 nan 0.000 0.437 29 Q N 0.901 120.385 119.800 -0.526 0.000 2.344 29 Q HA 0.104 4.445 4.340 0.002 0.000 0.212 29 Q C 0.808 176.627 176.000 -0.302 0.000 0.943 29 Q CA 0.585 56.069 55.803 -0.530 0.000 0.955 29 Q CB -0.268 27.902 28.738 -0.946 0.000 1.000 29 Q HN 0.483 nan 8.270 nan 0.000 0.488 30 G N 1.830 110.504 108.800 -0.209 0.000 2.374 30 G HA2 -0.282 3.679 3.960 0.002 0.000 0.289 30 G HA3 -0.282 3.679 3.960 0.002 0.000 0.289 30 G C -0.487 174.361 174.900 -0.087 0.000 1.004 30 G CA 0.217 45.242 45.100 -0.124 0.000 1.292 30 G HN 0.238 nan 8.290 nan 0.000 0.502 31 K N 0.335 120.715 120.400 -0.033 0.000 2.553 31 K HA 0.259 4.580 4.320 0.002 0.000 0.250 31 K C 0.278 176.948 176.600 0.116 0.000 0.953 31 K CA -1.017 55.297 56.287 0.044 0.000 0.800 31 K CB 1.912 34.468 32.500 0.092 0.000 1.243 31 K HN 0.382 nan 8.250 nan 0.000 0.435 32 R N 1.887 122.459 120.500 0.120 0.000 2.343 32 R HA 0.168 4.509 4.340 0.002 0.000 0.326 32 R C -0.164 176.342 176.300 0.344 0.000 1.055 32 R CA -0.311 55.888 56.100 0.165 0.000 0.961 32 R CB 0.037 30.359 30.300 0.037 0.000 0.978 32 R HN 0.151 nan 8.270 nan 0.000 0.443 33 V N 4.978 125.109 119.914 0.362 0.000 2.483 33 V HA 0.304 4.425 4.120 0.002 0.000 0.295 33 V C -0.388 175.864 176.094 0.263 0.000 1.035 33 V CA -0.986 61.525 62.300 0.351 0.000 0.896 33 V CB 1.727 33.712 31.823 0.270 0.000 0.986 33 V HN 0.471 nan 8.190 nan 0.000 0.447 34 L N 4.883 126.109 121.223 0.006 0.000 2.333 34 L HA 0.574 4.915 4.340 0.002 0.000 0.280 34 L C -1.353 175.455 176.870 -0.104 0.000 1.004 34 L CA -0.468 54.141 54.840 -0.385 0.000 0.820 34 L CB 1.331 42.774 42.059 -1.027 0.000 1.247 34 L HN 0.630 nan 8.230 nan 0.000 0.416 35 Y N 4.810 125.014 120.300 -0.160 0.000 2.345 35 Y HA 0.615 5.166 4.550 0.002 0.000 0.331 35 Y C -0.854 175.005 175.900 -0.068 0.000 0.959 35 Y CA -0.672 57.377 58.100 -0.086 0.000 1.204 35 Y CB 1.502 39.898 38.460 -0.106 0.000 1.135 35 Y HN 0.387 nan 8.280 nan 0.000 0.477 36 V N 5.565 125.452 119.914 -0.045 0.000 2.350 36 V HA 0.154 4.275 4.120 0.002 0.000 0.276 36 V C -0.415 175.827 176.094 0.247 0.000 1.028 36 V CA -0.795 61.567 62.300 0.104 0.000 0.860 36 V CB 1.215 33.068 31.823 0.050 0.000 0.990 36 V HN 0.626 nan 8.190 nan 0.000 0.453 37 D N 3.833 124.425 120.400 0.320 0.000 2.422 37 D HA 0.214 4.855 4.640 0.002 0.000 0.227 37 D C 0.451 176.941 176.300 0.317 0.000 1.190 37 D CA -0.263 53.931 54.000 0.324 0.000 0.905 37 D CB 0.681 41.641 40.800 0.266 0.000 1.034 37 D HN 0.617 nan 8.370 nan 0.000 0.507 38 C N 3.068 122.585 119.300 0.362 0.000 2.525 38 C HA 0.234 4.695 4.460 0.002 0.000 0.313 38 C C 0.496 175.683 174.990 0.328 0.000 1.311 38 C CA -0.804 58.465 59.018 0.418 0.000 1.725 38 C CB -1.363 26.728 27.740 0.586 0.000 1.926 38 C HN 0.482 nan 8.230 nan 0.000 0.595 39 D N 0.962 121.495 120.400 0.222 0.000 2.193 39 D HA 0.262 4.903 4.640 0.002 0.000 0.244 39 D C -1.789 174.555 176.300 0.073 0.000 1.064 39 D CA -2.129 51.953 54.000 0.136 0.000 0.845 39 D CB 1.914 42.779 40.800 0.108 0.000 1.148 39 D HN -0.079 nan 8.370 nan 0.000 0.464 40 P HA -0.123 nan 4.420 nan 0.000 0.218 40 P C 1.080 178.367 177.300 -0.021 0.000 1.148 40 P CA 0.984 64.074 63.100 -0.017 0.000 0.822 40 P CB 0.316 31.977 31.700 -0.065 0.000 0.784 41 Q N -1.589 118.200 119.800 -0.019 0.000 2.364 41 Q HA -0.065 4.276 4.340 0.002 0.000 0.207 41 Q C 0.715 176.695 176.000 -0.033 0.000 0.970 41 Q CA 0.711 56.494 55.803 -0.034 0.000 0.888 41 Q CB -1.147 27.576 28.738 -0.025 0.000 0.951 41 Q HN 0.221 nan 8.270 nan 0.000 0.469 42 C N 2.240 121.542 119.300 0.002 0.000 3.899 42 C HA -0.130 4.331 4.460 0.002 0.000 0.297 42 C C 1.366 176.356 174.990 0.001 0.000 1.371 42 C CA 0.046 59.073 59.018 0.015 0.000 2.088 42 C CB -2.575 25.146 27.740 -0.032 0.000 1.346 42 C HN 0.487 nan 8.230 nan 0.000 0.658 43 N N 1.060 119.767 118.700 0.013 0.000 2.220 43 N HA 0.011 4.752 4.740 0.002 0.000 0.182 43 N C 1.984 177.484 175.510 -0.017 0.000 1.023 43 N CA 1.440 54.488 53.050 -0.004 0.000 0.856 43 N CB -0.224 38.264 38.487 0.002 0.000 0.997 43 N HN 0.762 nan 8.380 nan 0.000 0.429 44 A N 0.664 123.482 122.820 -0.002 0.000 1.972 44 A HA -0.081 4.240 4.320 0.002 0.000 0.219 44 A C 2.343 179.851 177.584 -0.125 0.000 1.169 44 A CA 1.668 53.647 52.037 -0.096 0.000 0.635 44 A CB -0.869 18.126 19.000 -0.008 0.000 0.810 44 A HN 0.246 nan 8.150 nan 0.000 0.446 45 T N 0.545 115.090 114.554 -0.016 0.000 2.701 45 T HA -0.149 4.202 4.350 0.002 0.000 0.263 45 T C 1.891 176.603 174.700 0.020 0.000 1.040 45 T CA 1.579 63.690 62.100 0.018 0.000 1.147 45 T CB -0.304 68.623 68.868 0.098 0.000 0.865 45 T HN 0.855 nan 8.240 nan 0.000 0.426 46 Q N 0.864 120.672 119.800 0.014 0.000 2.491 46 Q HA 0.183 4.524 4.340 0.002 0.000 0.214 46 Q C 0.524 176.530 176.000 0.010 0.000 0.970 46 Q CA 0.125 55.937 55.803 0.015 0.000 0.960 46 Q CB -0.297 28.433 28.738 -0.013 0.000 0.996 46 Q HN 0.370 nan 8.270 nan 0.000 0.524 50 T N -3.002 111.576 114.554 0.041 0.000 2.868 50 T HA 0.139 4.490 4.350 0.002 0.000 0.292 50 T C 0.859 175.578 174.700 0.032 0.000 1.028 50 T CA -0.177 61.940 62.100 0.028 0.000 1.059 50 T CB 1.718 70.597 68.868 0.017 0.000 0.991 50 T HN 0.821 nan 8.240 nan 0.000 0.531 51 E N 0.128 120.343 120.200 0.025 0.000 2.209 51 E HA -0.198 4.153 4.350 0.002 0.000 0.196 51 E C 1.943 178.560 176.600 0.029 0.000 0.993 51 E CA 1.018 57.436 56.400 0.029 0.000 0.819 51 E CB 0.034 29.745 29.700 0.018 0.000 0.745 51 E HN 0.704 nan 8.360 nan 0.000 0.477 52 E N 0.525 120.737 120.200 0.019 0.000 2.023 52 E HA -0.238 4.113 4.350 0.002 0.000 0.196 52 E C 2.114 178.722 176.600 0.013 0.000 1.003 52 E CA 1.480 57.888 56.400 0.014 0.000 0.809 52 E CB -0.160 29.545 29.700 0.009 0.000 0.755 52 E HN 0.465 nan 8.360 nan 0.000 0.449 53 Q N -0.302 119.507 119.800 0.015 0.000 2.124 53 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 53 Q C 2.250 178.252 176.000 0.003 0.000 0.977 53 Q CA 1.665 57.472 55.803 0.007 0.000 0.850 53 Q CB -0.243 28.506 28.738 0.019 0.000 0.901 53 Q HN 0.202 nan 8.270 nan 0.000 0.429 54 T N 1.743 116.325 114.554 0.046 0.000 2.569 54 T HA -0.195 4.156 4.350 0.002 0.000 0.263 54 T C 1.484 176.252 174.700 0.113 0.000 1.074 54 T CA 1.767 63.937 62.100 0.118 0.000 1.176 54 T CB -0.318 68.634 68.868 0.141 0.000 0.863 54 T HN 0.577 nan 8.240 nan 0.000 0.410 55 E N 0.996 121.248 120.200 0.087 0.000 2.533 55 E HA 0.007 4.358 4.350 0.002 0.000 0.201 55 E C 1.892 178.497 176.600 0.008 0.000 1.097 55 E CA 0.730 57.174 56.400 0.073 0.000 0.887 55 E CB -0.097 29.632 29.700 0.049 0.000 0.855 55 E HN 0.359 nan 8.360 nan 0.000 0.540 56 S N 0.068 115.748 115.700 -0.034 0.000 2.458 56 S HA 0.075 4.546 4.470 0.002 0.000 0.223 56 S C 1.675 176.198 174.600 -0.127 0.000 1.019 56 S CA 0.105 58.269 58.200 -0.060 0.000 0.937 56 S CB -0.043 63.129 63.200 -0.047 0.000 0.788 56 S HN 0.410 nan 8.310 nan 0.000 0.511 57 I N -0.548 119.859 120.570 -0.271 0.000 2.729 57 I HA 0.111 4.282 4.170 0.002 0.000 0.256 57 I C 0.400 176.224 176.117 -0.488 0.000 1.115 57 I CA 0.427 61.445 61.300 -0.471 0.000 1.446 57 I CB -0.132 37.374 38.000 -0.823 0.000 1.176 57 I HN 0.217 nan 8.210 nan 0.000 0.446 58 Y N 3.204 123.484 120.300 -0.034 0.000 2.881 58 Y HA 0.322 4.873 4.550 0.002 0.000 0.369 58 Y C 0.611 176.489 175.900 -0.036 0.000 1.066 58 Y CA -1.292 56.775 58.100 -0.056 0.000 1.616 58 Y CB -1.266 37.137 38.460 -0.095 0.000 1.436 58 Y HN 0.063 nan 8.280 nan 0.000 0.505 65 E N 0.922 121.124 120.200 0.003 0.000 3.388 65 E HA 0.125 4.476 4.350 0.002 0.000 0.390 65 E C 1.845 178.447 176.600 0.003 0.000 0.432 65 E CA 0.445 56.846 56.400 0.002 0.000 2.109 65 E CB 0.044 29.744 29.700 0.000 0.000 2.195 65 E HN 0.083 nan 8.360 nan 0.000 0.488 66 V N 1.589 121.504 119.914 0.002 0.000 2.688 66 V HA -0.208 3.913 4.120 0.002 0.000 0.256 66 V C 2.125 178.222 176.094 0.004 0.000 1.084 66 V CA 2.494 64.795 62.300 0.002 0.000 1.103 66 V CB -0.778 31.047 31.823 0.002 0.000 0.688 66 V HN 0.537 nan 8.190 nan 0.000 0.480 67 A N -0.601 122.223 122.820 0.005 0.000 2.178 67 A HA -0.181 4.140 4.320 0.002 0.000 0.218 67 A C 2.225 179.815 177.584 0.010 0.000 1.157 67 A CA 1.544 53.586 52.037 0.007 0.000 0.689 67 A CB -0.461 18.543 19.000 0.005 0.000 0.787 67 A HN 0.653 nan 8.150 nan 0.000 0.465 68 E N 0.680 120.888 120.200 0.014 0.000 2.158 68 E HA -0.156 4.195 4.350 0.002 0.000 0.191 68 E C 1.974 178.593 176.600 0.031 0.000 0.982 68 E CA 0.715 57.132 56.400 0.028 0.000 0.823 68 E CB -0.285 29.431 29.700 0.028 0.000 0.766 68 E HN 0.667 nan 8.360 nan 0.000 0.468 69 R N 0.648 121.154 120.500 0.010 0.000 2.377 69 R HA -0.051 4.290 4.340 0.002 0.000 0.207 69 R C 1.830 178.134 176.300 0.006 0.000 1.075 69 R CA 0.751 56.847 56.100 -0.007 0.000 1.035 69 R CB -0.161 30.132 30.300 -0.012 0.000 0.857 69 R HN 0.038 nan 8.270 nan 0.000 0.475 70 N N 0.017 118.726 118.700 0.014 0.000 2.409 70 N HA -0.098 4.643 4.740 0.002 0.000 0.179 70 N C 1.366 176.884 175.510 0.014 0.000 1.032 70 N CA 1.279 54.337 53.050 0.012 0.000 0.898 70 N CB 0.186 38.675 38.487 0.004 0.000 0.971 70 N HN 0.369 nan 8.380 nan 0.000 0.441 71 S N -0.076 115.642 115.700 0.029 0.000 2.414 71 S HA -0.028 4.443 4.470 0.002 0.000 0.227 71 S C 1.968 176.640 174.600 0.120 0.000 1.022 71 S CA 0.265 58.488 58.200 0.038 0.000 0.958 71 S CB -0.343 62.901 63.200 0.074 0.000 0.797 71 S HN 0.074 nan 8.310 nan 0.000 0.493 72 L N 1.685 122.945 121.223 0.061 0.000 2.261 72 L HA 0.137 4.478 4.340 0.002 0.000 0.216 72 L C 2.630 179.572 176.870 0.120 0.000 1.114 72 L CA 1.351 56.163 54.840 -0.048 0.000 0.777 72 L CB -0.944 40.964 42.059 -0.253 0.000 0.910 72 L HN 0.555 nan 8.230 nan 0.000 0.440 73 A N -1.857 121.018 122.820 0.092 0.000 2.169 73 A HA 0.034 4.355 4.320 0.002 0.000 0.210 73 A C 2.060 179.694 177.584 0.082 0.000 1.168 73 A CA 0.236 52.331 52.037 0.097 0.000 0.813 73 A CB -0.065 18.975 19.000 0.067 0.000 0.861 73 A HN 0.308 nan 8.150 nan 0.000 0.481 74 K N 0.250 120.687 120.400 0.063 0.000 2.374 74 K HA 0.076 4.397 4.320 0.002 0.000 0.196 74 K C 0.749 177.384 176.600 0.059 0.000 1.023 74 K CA 0.856 57.163 56.287 0.034 0.000 1.103 74 K CB 0.357 32.837 32.500 -0.032 0.000 0.848 74 K HN 0.638 nan 8.250 nan 0.000 0.528 75 T N -3.564 111.067 114.554 0.128 0.000 2.797 75 T HA 0.149 4.500 4.350 0.002 0.000 0.267 75 T C 1.129 175.958 174.700 0.214 0.000 0.986 75 T CA -0.771 61.440 62.100 0.185 0.000 0.999 75 T CB 0.834 69.883 68.868 0.302 0.000 1.508 75 T HN -0.203 nan 8.240 nan 0.000 0.595 76 V N -0.177 119.892 119.914 0.258 0.000 2.719 76 V HA 0.019 4.140 4.120 0.002 0.000 0.252 76 V C 2.064 178.354 176.094 0.328 0.000 1.065 76 V CA 1.311 63.773 62.300 0.270 0.000 1.086 76 V CB -1.397 30.610 31.823 0.306 0.000 0.700 76 V HN 0.810 nan 8.190 nan 0.000 0.467 77 Y N 1.335 121.741 120.300 0.177 0.000 2.298 77 Y HA -0.289 4.261 4.550 0.001 0.000 0.287 77 Y C 2.251 178.253 175.900 0.170 0.000 1.164 77 Y CA 1.693 59.868 58.100 0.126 0.000 1.229 77 Y CB -0.398 38.003 38.460 -0.098 0.000 0.977 77 Y HN 0.329 nan 8.280 nan 0.000 0.538 78 A N 1.104 124.093 122.820 0.281 0.000 1.883 78 A HA -0.241 4.080 4.320 0.002 0.000 0.217 78 A C 2.211 179.825 177.584 0.050 0.000 1.186 78 A CA 2.047 54.186 52.037 0.169 0.000 0.624 78 A CB -1.464 17.619 19.000 0.139 0.000 0.822 78 A HN 0.747 nan 8.150 nan 0.000 0.444 79 I N -4.661 115.900 120.570 -0.014 0.000 2.850 79 I HA -0.094 4.077 4.170 0.002 0.000 0.266 79 I C 1.632 177.538 176.117 -0.352 0.000 1.257 79 I CA 1.384 62.575 61.300 -0.182 0.000 1.465 79 I CB -0.361 37.480 38.000 -0.264 0.000 1.091 79 I HN 0.164 nan 8.210 nan 0.000 0.467 80 F N 0.360 120.185 119.950 -0.209 0.000 2.714 80 F HA 0.164 4.692 4.527 0.001 0.000 0.294 80 F C 2.276 177.922 175.800 -0.257 0.000 1.120 80 F CA 0.269 58.097 58.000 -0.287 0.000 1.398 80 F CB -0.302 38.405 39.000 -0.488 0.000 1.120 80 F HN -0.151 nan 8.300 nan 0.000 0.589 81 V N 2.429 122.306 119.914 -0.061 0.000 2.250 81 V HA -0.296 3.825 4.120 0.002 0.000 0.250 81 V C -0.007 176.087 176.094 -0.001 0.000 1.060 81 V CA 2.469 64.755 62.300 -0.024 0.000 1.030 81 V CB -1.831 30.019 31.823 0.045 0.000 0.643 81 V HN 0.185 nan 8.190 nan 0.000 0.445 82 P HA -0.164 nan 4.420 nan 0.000 0.215 82 P C 1.926 179.234 177.300 0.013 0.000 1.153 82 P CA 1.625 64.731 63.100 0.010 0.000 0.853 82 P CB -0.110 31.596 31.700 0.009 0.000 0.788 83 L N -0.987 120.245 121.223 0.015 0.000 2.191 83 L HA -0.111 4.230 4.340 0.002 0.000 0.212 83 L C 3.066 179.953 176.870 0.030 0.000 1.103 83 L CA 1.278 56.140 54.840 0.037 0.000 0.769 83 L CB -0.667 41.440 42.059 0.081 0.000 0.908 83 L HN -0.052 nan 8.230 nan 0.000 0.438 84 R N 0.504 121.011 120.500 0.011 0.000 2.093 84 R HA -0.098 4.243 4.340 0.002 0.000 0.224 84 R C 1.889 178.191 176.300 0.003 0.000 1.101 84 R CA 0.927 57.023 56.100 -0.007 0.000 0.979 84 R CB 0.039 30.317 30.300 -0.038 0.000 0.877 84 R HN 0.296 nan 8.270 nan 0.000 0.441 85 E N -1.263 118.942 120.200 0.009 0.000 2.516 85 E HA 0.027 4.378 4.350 0.002 0.000 0.199 85 E C 0.652 177.258 176.600 0.010 0.000 1.069 85 E CA 0.534 56.941 56.400 0.012 0.000 0.876 85 E CB 0.378 30.088 29.700 0.017 0.000 0.843 85 E HN 0.653 nan 8.360 nan 0.000 0.530 86 G N 1.530 110.336 108.800 0.010 0.000 2.339 86 G HA2 -0.280 3.681 3.960 0.002 0.000 0.209 86 G HA3 -0.280 3.681 3.960 0.002 0.000 0.209 86 G C 0.278 175.183 174.900 0.010 0.000 1.015 86 G CA 0.014 45.119 45.100 0.007 0.000 0.635 86 G HN 0.347 nan 8.290 nan 0.000 0.499 87 E N 0.647 120.855 120.200 0.015 0.000 2.447 87 E HA 0.477 4.828 4.350 0.002 0.000 0.259 87 E C 0.447 177.061 176.600 0.023 0.000 1.196 87 E CA 0.604 57.015 56.400 0.019 0.000 0.995 87 E CB 0.277 29.990 29.700 0.022 0.000 0.974 87 E HN 0.193 nan 8.360 nan 0.000 0.465 88 S N 1.338 117.055 115.700 0.028 0.000 2.741 88 S HA 0.169 4.640 4.470 0.002 0.000 0.247 88 S C -0.814 173.814 174.600 0.046 0.000 1.050 88 S CA -0.321 57.899 58.200 0.033 0.000 1.025 88 S CB 0.500 63.712 63.200 0.020 0.000 0.897 88 S HN 0.360 nan 8.310 nan 0.000 0.508 89 Q N 1.587 121.412 119.800 0.042 0.000 2.269 89 Q HA 0.416 4.757 4.340 0.002 0.000 0.263 89 Q C -0.287 175.729 176.000 0.026 0.000 0.983 89 Q CA -0.598 55.231 55.803 0.043 0.000 0.777 89 Q CB 1.912 30.679 28.738 0.048 0.000 1.273 89 Q HN 0.526 nan 8.270 nan 0.000 0.440 90 I N -0.490 120.090 120.570 0.017 0.000 3.543 90 I HA 0.283 4.454 4.170 0.002 0.000 0.262 90 I C 0.180 176.293 176.117 -0.006 0.000 1.301 90 I CA -0.184 61.096 61.300 -0.033 0.000 1.242 90 I CB 0.441 38.409 38.000 -0.055 0.000 1.402 90 I HN 0.500 nan 8.210 nan 0.000 0.671 91 A N 2.438 125.244 122.820 -0.024 0.000 2.366 91 A HA 0.686 5.007 4.320 0.002 0.000 0.322 91 A C 1.082 178.685 177.584 0.032 0.000 1.397 91 A CA -0.138 51.906 52.037 0.012 0.000 0.984 91 A CB 0.193 19.200 19.000 0.011 0.000 1.149 91 A HN 1.049 nan 8.150 nan 0.000 0.540 92 A N 2.558 125.410 122.820 0.053 0.000 1.972 92 A HA -0.070 4.251 4.320 0.002 0.000 0.219 92 A C 1.281 178.909 177.584 0.075 0.000 1.169 92 A CA 1.234 53.315 52.037 0.074 0.000 0.635 92 A CB -0.323 18.727 19.000 0.084 0.000 0.810 92 A HN 0.829 nan 8.150 nan 0.000 0.446 93 E N 1.341 121.578 120.200 0.063 0.000 1.954 93 E HA 0.143 4.494 4.350 0.002 0.000 0.272 93 E C -0.078 176.563 176.600 0.068 0.000 1.170 93 E CA 0.046 56.484 56.400 0.063 0.000 1.101 93 E CB -1.107 28.624 29.700 0.052 0.000 1.076 93 E HN 0.723 nan 8.360 nan 0.000 0.449 94 I N -1.463 119.158 120.570 0.083 0.000 2.750 94 I HA 0.556 4.727 4.170 0.002 0.000 0.308 94 I C -0.328 175.849 176.117 0.099 0.000 1.016 94 I CA -0.934 60.419 61.300 0.089 0.000 1.098 94 I CB 2.552 40.610 38.000 0.097 0.000 1.279 94 I HN 0.025 nan 8.210 nan 0.000 0.454 95 T N 5.109 119.719 114.554 0.093 0.000 3.133 95 T HA 0.471 4.822 4.350 0.002 0.000 0.368 95 T C -1.974 172.782 174.700 0.093 0.000 1.190 95 T CA -0.959 61.197 62.100 0.093 0.000 1.282 95 T CB 0.138 69.049 68.868 0.071 0.000 1.042 95 T HN 0.778 nan 8.240 nan 0.000 0.536 99 S N 2.840 118.600 115.700 0.101 0.000 2.434 99 S HA 0.182 4.653 4.470 0.002 0.000 0.318 99 S C 0.560 175.223 174.600 0.106 0.000 1.062 99 S CA -0.436 57.834 58.200 0.118 0.000 1.116 99 S CB 0.757 64.063 63.200 0.176 0.000 0.977 99 S HN 0.678 nan 8.310 nan 0.000 0.480 100 E N 3.469 123.705 120.200 0.059 0.000 2.070 100 E HA -0.208 4.143 4.350 0.002 0.000 0.197 100 E C 2.085 178.680 176.600 -0.009 0.000 1.004 100 E CA 0.957 57.373 56.400 0.026 0.000 0.805 100 E CB -0.038 29.665 29.700 0.005 0.000 0.744 100 E HN 0.548 nan 8.360 nan 0.000 0.451 101 R N 0.353 120.811 120.500 -0.070 0.000 2.113 101 R HA -0.160 4.181 4.340 0.002 0.000 0.231 101 R C 2.179 178.294 176.300 -0.308 0.000 1.129 101 R CA 1.766 57.696 56.100 -0.284 0.000 0.915 101 R CB -0.966 29.022 30.300 -0.520 0.000 0.837 101 R HN 0.175 nan 8.270 nan 0.000 0.430 102 F N -0.085 119.863 119.950 -0.003 0.000 2.661 102 F HA 0.192 4.720 4.527 0.002 0.000 0.298 102 F C 1.589 177.521 175.800 0.221 0.000 1.137 102 F CA 0.797 58.872 58.000 0.126 0.000 1.454 102 F CB -0.348 38.651 39.000 -0.002 0.000 1.103 102 F HN 0.431 nan 8.300 nan 0.000 0.577 103 G N 1.338 110.285 108.800 0.245 0.000 2.305 103 G HA2 -0.144 3.817 3.960 0.002 0.000 0.287 103 G HA3 -0.144 3.817 3.960 0.002 0.000 0.287 103 G C -0.228 174.765 174.900 0.155 0.000 1.036 103 G CA 0.348 45.544 45.100 0.160 0.000 0.887 103 G HN 0.657 nan 8.290 nan 0.000 0.505 104 V N -3.145 116.872 119.914 0.172 0.000 2.612 104 V HA 0.637 4.758 4.120 0.002 0.000 0.301 104 V C -0.196 175.986 176.094 0.146 0.000 1.059 104 V CA -1.727 60.667 62.300 0.157 0.000 0.886 104 V CB 1.841 33.735 31.823 0.119 0.000 1.007 104 V HN 0.074 nan 8.190 nan 0.000 0.426 105 D N 2.807 123.327 120.400 0.200 0.000 2.493 105 D HA 0.356 4.997 4.640 0.002 0.000 0.240 105 D C -0.049 176.303 176.300 0.087 0.000 1.142 105 D CA 0.769 54.876 54.000 0.178 0.000 0.872 105 D CB 1.635 42.639 40.800 0.341 0.000 1.173 105 D HN 0.828 nan 8.370 nan 0.000 0.467 106 V N 4.163 124.122 119.914 0.075 0.000 2.604 106 V HA 0.421 4.542 4.120 0.002 0.000 0.305 106 V C -1.005 175.138 176.094 0.081 0.000 1.043 106 V CA -0.931 61.414 62.300 0.075 0.000 0.888 106 V CB 1.666 33.498 31.823 0.015 0.000 0.995 106 V HN 0.498 nan 8.190 nan 0.000 0.429 107 L N 9.675 130.959 121.223 0.101 0.000 2.270 107 L HA 0.513 4.854 4.340 0.002 0.000 0.286 107 L C -1.961 175.001 176.870 0.153 0.000 1.059 107 L CA -1.841 53.068 54.840 0.113 0.000 0.839 107 L CB 1.670 43.795 42.059 0.111 0.000 1.221 107 L HN 0.601 nan 8.230 nan 0.000 0.431 108 P HA -0.020 nan 4.420 nan 0.000 0.264 108 P C 0.025 177.459 177.300 0.223 0.000 1.179 108 P CA 0.105 63.303 63.100 0.163 0.000 0.763 108 P CB 0.843 32.611 31.700 0.113 0.000 0.806 109 G N 1.408 110.353 108.800 0.242 0.000 2.535 109 G HA2 0.318 4.279 3.960 0.002 0.000 0.282 109 G HA3 0.318 4.279 3.960 0.002 0.000 0.282 109 G C -0.804 174.293 174.900 0.329 0.000 1.350 109 G CA 0.048 45.303 45.100 0.257 0.000 1.039 109 G HN 0.772 nan 8.290 nan 0.000 0.509 110 H N -0.586 118.573 119.070 0.148 0.000 3.155 110 H HA 0.200 4.757 4.556 0.002 0.000 0.328 110 H C -2.246 173.086 175.328 0.006 0.000 1.059 110 H CA -1.086 55.032 56.048 0.117 0.000 1.378 110 H CB 2.681 32.532 29.762 0.147 0.000 1.998 110 H HN 0.245 nan 8.280 nan 0.000 0.480 111 P HA -0.054 nan 4.420 nan 0.000 0.234 111 P C 0.754 178.133 177.300 0.131 0.000 1.162 111 P CA 0.967 64.103 63.100 0.059 0.000 0.759 111 P CB -0.024 31.633 31.700 -0.073 0.000 0.813 112 A N -0.453 122.578 122.820 0.350 0.000 2.238 112 A HA 0.095 4.416 4.320 0.002 0.000 0.208 112 A C 2.024 179.589 177.584 -0.030 0.000 1.177 112 A CA 0.033 52.062 52.037 -0.013 0.000 0.804 112 A CB -1.130 17.541 19.000 -0.549 0.000 0.823 112 A HN 0.150 nan 8.150 nan 0.000 0.482 113 L N 0.659 121.861 121.223 -0.034 0.000 2.549 113 L HA -0.137 4.204 4.340 0.002 0.000 0.229 113 L C 2.599 179.253 176.870 -0.360 0.000 1.158 113 L CA 1.013 55.709 54.840 -0.240 0.000 0.842 113 L CB -0.326 41.557 42.059 -0.293 0.000 0.952 113 L HN 0.624 nan 8.230 nan 0.000 0.452 114 S N -1.001 114.571 115.700 -0.212 0.000 2.419 114 S HA -0.225 4.246 4.470 0.002 0.000 0.233 114 S C 1.742 176.215 174.600 -0.212 0.000 1.016 114 S CA 0.764 58.839 58.200 -0.209 0.000 0.974 114 S CB -0.207 62.918 63.200 -0.125 0.000 0.786 114 S HN 0.548 nan 8.310 nan 0.000 0.492 115 Q N 0.163 119.862 119.800 -0.168 0.000 2.245 115 Q HA 0.148 4.489 4.340 0.002 0.000 0.201 115 Q C 1.769 177.624 176.000 -0.241 0.000 0.955 115 Q CA 0.661 56.382 55.803 -0.138 0.000 0.870 115 Q CB -0.190 28.531 28.738 -0.029 0.000 0.945 115 Q HN 0.495 nan 8.270 nan 0.000 0.461 116 I N 1.050 121.370 120.570 -0.416 0.000 2.761 116 I HA -0.135 4.036 4.170 0.002 0.000 0.261 116 I C 1.725 177.510 176.117 -0.552 0.000 1.198 116 I CA 1.165 62.083 61.300 -0.636 0.000 1.482 116 I CB -0.790 36.525 38.000 -1.142 0.000 1.100 116 I HN 0.252 nan 8.210 nan 0.000 0.445 117 E N 0.853 120.717 120.200 -0.561 0.000 2.268 117 E HA -0.200 4.151 4.350 0.002 0.000 0.195 117 E C 1.199 177.706 176.600 -0.156 0.000 0.995 117 E CA 1.041 57.211 56.400 -0.383 0.000 0.836 117 E CB 0.037 29.522 29.700 -0.358 0.000 0.763 117 E HN 0.501 nan 8.360 nan 0.000 0.491 118 D N 0.210 120.517 120.400 -0.155 0.000 2.213 118 D HA -0.005 4.636 4.640 0.002 0.000 0.205 118 D C 0.728 176.998 176.300 -0.051 0.000 0.961 118 D CA 0.118 54.069 54.000 -0.081 0.000 0.853 118 D CB 0.122 40.875 40.800 -0.078 0.000 0.967 118 D HN -0.002 nan 8.370 nan 0.000 0.496 122 D N 1.338 121.793 120.400 0.091 0.000 2.178 122 D HA 0.016 4.657 4.640 0.002 0.000 0.202 122 D C 1.606 177.963 176.300 0.095 0.000 0.974 122 D CA 1.437 55.483 54.000 0.076 0.000 0.841 122 D CB 0.083 40.907 40.800 0.039 0.000 0.953 122 D HN 0.422 nan 8.370 nan 0.000 0.478 123 S N -0.179 115.593 115.700 0.120 0.000 2.345 123 S HA -0.091 4.380 4.470 0.002 0.000 0.219 123 S C 1.612 176.299 174.600 0.146 0.000 1.031 123 S CA 0.382 58.651 58.200 0.114 0.000 0.984 123 S CB -0.362 62.913 63.200 0.125 0.000 0.874 123 S HN 0.479 nan 8.310 nan 0.000 0.451 124 W N 2.644 123.963 121.300 0.031 0.000 2.338 124 W HA -0.226 4.435 4.660 0.002 0.000 0.304 124 W C 2.204 178.751 176.519 0.047 0.000 1.212 124 W CA 2.141 59.510 57.345 0.040 0.000 1.264 124 W CB -0.633 28.845 29.460 0.030 0.000 1.142 124 W HN 0.374 nan 8.180 nan 0.000 0.512 125 Q N 0.793 120.754 119.800 0.268 0.000 2.002 125 Q HA -0.189 4.152 4.340 0.002 0.000 0.204 125 Q C 2.345 178.376 176.000 0.052 0.000 0.988 125 Q CA 3.409 59.310 55.803 0.163 0.000 0.843 125 Q CB -0.882 27.933 28.738 0.129 0.000 0.908 125 Q HN 0.035 nan 8.270 nan 0.000 0.420 126 S N 0.382 116.105 115.700 0.037 0.000 2.383 126 S HA -0.163 4.308 4.470 0.002 0.000 0.229 126 S C 1.976 176.557 174.600 -0.032 0.000 1.030 126 S CA 1.002 59.202 58.200 0.001 0.000 1.002 126 S CB -0.737 62.465 63.200 0.003 0.000 0.829 126 S HN 0.604 nan 8.310 nan 0.000 0.467 127 A N 1.297 124.089 122.820 -0.048 0.000 1.978 127 A HA -0.038 4.283 4.320 0.002 0.000 0.220 127 A C 2.079 179.586 177.584 -0.127 0.000 1.170 127 A CA 1.110 53.104 52.037 -0.072 0.000 0.636 127 A CB -0.694 18.235 19.000 -0.117 0.000 0.810 127 A HN 0.467 nan 8.150 nan 0.000 0.448 128 L N -0.853 120.284 121.223 -0.143 0.000 2.131 128 L HA -0.111 4.230 4.340 0.002 0.000 0.210 128 L C 2.434 179.259 176.870 -0.075 0.000 1.092 128 L CA 0.945 55.717 54.840 -0.115 0.000 0.759 128 L CB -0.386 41.643 42.059 -0.049 0.000 0.903 128 L HN 0.495 nan 8.230 nan 0.000 0.435 129 G N -1.067 107.699 108.800 -0.057 0.000 3.061 129 G HA2 -0.036 3.925 3.960 0.002 0.000 0.208 129 G HA3 -0.036 3.925 3.960 0.002 0.000 0.208 129 G C 0.587 175.446 174.900 -0.069 0.000 1.175 129 G CA -0.354 44.716 45.100 -0.049 0.000 0.812 129 G HN 0.346 nan 8.290 nan 0.000 0.523 130 R N -1.481 118.961 120.500 -0.097 0.000 3.332 130 R HA -0.156 4.185 4.340 0.002 0.000 0.263 130 R C -0.150 176.074 176.300 -0.127 0.000 1.053 130 R CA 0.385 56.408 56.100 -0.129 0.000 0.705 130 R CB -1.403 28.833 30.300 -0.107 0.000 1.166 130 R HN 0.428 nan 8.270 nan 0.000 0.427 131 Q N 0.051 119.785 119.800 -0.110 0.000 2.456 131 Q HA 0.121 4.462 4.340 0.002 0.000 0.234 131 Q C 1.237 177.160 176.000 -0.127 0.000 1.061 131 Q CA 0.339 56.077 55.803 -0.109 0.000 0.896 131 Q CB 1.427 30.123 28.738 -0.070 0.000 1.233 131 Q HN 0.229 nan 8.270 nan 0.000 0.506 132 T N 1.245 115.659 114.554 -0.233 0.000 2.721 132 T HA -0.214 4.137 4.350 0.002 0.000 0.268 132 T C 1.452 175.987 174.700 -0.275 0.000 1.038 132 T CA 2.125 64.002 62.100 -0.372 0.000 1.145 132 T CB -0.261 68.165 68.868 -0.736 0.000 0.858 132 T HN 0.755 nan 8.240 nan 0.000 0.459 133 G N 2.334 111.003 108.800 -0.218 0.000 2.639 133 G HA2 -0.168 3.793 3.960 0.002 0.000 0.216 133 G HA3 -0.168 3.793 3.960 0.002 0.000 0.216 133 G C -0.240 174.622 174.900 -0.064 0.000 1.267 133 G CA 1.063 46.078 45.100 -0.143 0.000 0.801 133 G HN 0.548 nan 8.290 nan 0.000 0.592 134 P HA -0.080 nan 4.420 nan 0.000 0.228 134 P C 1.553 178.863 177.300 0.016 0.000 1.151 134 P CA 0.646 63.749 63.100 0.004 0.000 0.770 134 P CB -0.100 31.607 31.700 0.011 0.000 0.786 135 F N 3.618 123.495 119.950 -0.122 0.000 2.075 135 F HA -0.172 4.356 4.527 0.002 0.000 0.297 135 F C 2.087 177.891 175.800 0.007 0.000 1.113 135 F CA 1.660 59.596 58.000 -0.107 0.000 1.218 135 F CB -0.645 38.268 39.000 -0.145 0.000 0.984 135 F HN -0.170 nan 8.300 nan 0.000 0.472 136 R N -0.066 120.323 120.500 -0.185 0.000 2.328 136 R HA 0.135 4.476 4.340 0.002 0.000 0.200 136 R C 1.812 178.084 176.300 -0.046 0.000 0.983 136 R CA 0.505 56.507 56.100 -0.163 0.000 1.062 136 R CB -0.502 29.794 30.300 -0.006 0.000 0.956 136 R HN 0.277 nan 8.270 nan 0.000 0.479 137 R N 0.993 121.463 120.500 -0.050 0.000 2.156 137 R HA 0.159 4.500 4.340 0.002 0.000 0.207 137 R C 2.077 178.435 176.300 0.098 0.000 1.040 137 R CA 0.726 56.857 56.100 0.051 0.000 1.013 137 R CB -0.020 30.320 30.300 0.066 0.000 0.931 137 R HN 0.415 nan 8.270 nan 0.000 0.465 138 I N -1.357 119.170 120.570 -0.072 0.000 2.916 138 I HA -0.120 4.050 4.170 0.002 0.000 0.267 138 I C 0.543 176.481 176.117 -0.298 0.000 1.263 138 I CA 1.304 62.562 61.300 -0.070 0.000 1.471 138 I CB -0.257 37.643 38.000 -0.166 0.000 1.089 138 I HN 0.081 nan 8.210 nan 0.000 0.468 139 H N 1.637 120.624 119.070 -0.140 0.000 2.610 139 H HA 0.048 4.605 4.556 0.002 0.000 0.302 139 H C 1.315 176.503 175.328 -0.234 0.000 1.063 139 H CA 0.006 55.900 56.048 -0.258 0.000 1.159 139 H CB -0.330 29.276 29.762 -0.259 0.000 1.427 139 H HN 0.743 nan 8.280 nan 0.000 0.553 140 W N 0.623 121.904 121.300 -0.032 0.000 2.374 140 W HA -0.115 4.546 4.660 0.002 0.000 0.288 140 W C 1.551 178.033 176.519 -0.063 0.000 1.218 140 W CA 0.894 58.204 57.345 -0.058 0.000 1.245 140 W CB -0.934 28.481 29.460 -0.075 0.000 1.126 140 W HN 0.127 nan 8.180 nan 0.000 0.545 141 A N 2.536 124.444 122.820 -1.521 0.000 1.841 141 A HA -0.079 4.242 4.320 0.002 0.000 0.216 141 A C 2.466 179.785 177.584 -0.443 0.000 1.199 141 A CA 2.958 54.136 52.037 -1.430 0.000 0.621 141 A CB -1.693 16.252 19.000 -1.759 0.000 0.835 141 A HN 0.382 nan 8.150 nan 0.000 0.445 142 G N -1.452 107.149 108.800 -0.331 0.000 2.432 142 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 142 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 142 G C 1.585 176.498 174.900 0.021 0.000 1.135 142 G CA 1.060 46.111 45.100 -0.081 0.000 0.767 142 G HN 0.625 nan 8.290 nan 0.000 0.550 143 Q N -0.832 118.967 119.800 -0.002 0.000 2.170 143 Q HA -0.073 4.268 4.340 0.002 0.000 0.203 143 Q C 2.356 178.439 176.000 0.138 0.000 0.976 143 Q CA 1.064 56.906 55.803 0.064 0.000 0.858 143 Q CB -0.140 28.637 28.738 0.065 0.000 0.907 143 Q HN 0.475 nan 8.270 nan 0.000 0.433 144 L N -0.250 121.063 121.223 0.149 0.000 2.068 144 L HA 0.064 4.405 4.340 0.002 0.000 0.204 144 L C 2.079 179.062 176.870 0.188 0.000 1.076 144 L CA 2.037 56.989 54.840 0.187 0.000 0.753 144 L CB -0.921 41.296 42.059 0.263 0.000 0.910 144 L HN 0.111 nan 8.230 nan 0.000 0.439 145 A N -1.113 121.829 122.820 0.204 0.000 1.940 145 A HA -0.306 4.015 4.320 0.002 0.000 0.219 145 A C 2.437 180.128 177.584 0.179 0.000 1.176 145 A CA 1.910 54.058 52.037 0.185 0.000 0.631 145 A CB -1.196 17.922 19.000 0.198 0.000 0.814 145 A HN 0.770 nan 8.150 nan 0.000 0.446 146 H N 0.013 119.135 119.070 0.088 0.000 2.395 146 H HA 0.214 4.771 4.556 0.002 0.000 0.299 146 H C 1.389 176.766 175.328 0.081 0.000 1.070 146 H CA 0.931 57.025 56.048 0.077 0.000 1.356 146 H CB -0.316 29.480 29.762 0.057 0.000 1.401 146 H HN 0.470 nan 8.280 nan 0.000 0.524 150 R N 1.288 121.704 120.500 -0.140 0.000 2.075 150 R HA 0.006 4.347 4.340 0.002 0.000 0.232 150 R C 0.875 177.144 176.300 -0.052 0.000 1.126 150 R CA 2.126 58.138 56.100 -0.146 0.000 0.963 150 R CB 0.016 30.174 30.300 -0.236 0.000 0.858 150 R HN 0.125 nan 8.270 nan 0.000 0.435 151 D N -0.141 120.247 120.400 -0.020 0.000 2.328 151 D HA -0.015 4.626 4.640 0.002 0.000 0.226 151 D C -0.388 175.908 176.300 -0.006 0.000 1.066 151 D CA 0.372 54.372 54.000 -0.001 0.000 0.861 151 D CB -0.169 40.643 40.800 0.021 0.000 0.912 151 D HN 0.220 nan 8.370 nan 0.000 0.521 152 D N 0.190 120.587 120.400 -0.005 0.000 2.686 152 D HA -0.239 4.402 4.640 0.002 0.000 0.235 152 D C 0.926 177.199 176.300 -0.045 0.000 1.160 152 D CA 0.464 54.459 54.000 -0.008 0.000 0.645 152 D CB -0.365 40.428 40.800 -0.012 0.000 1.039 152 D HN 0.189 nan 8.370 nan 0.000 0.423 153 R N -0.737 119.735 120.500 -0.047 0.000 2.189 153 R HA 0.163 4.504 4.340 0.002 0.000 0.203 153 R C 0.016 175.987 176.300 -0.548 0.000 1.012 153 R CA 0.737 56.697 56.100 -0.235 0.000 1.015 153 R CB 0.474 30.707 30.300 -0.112 0.000 0.938 153 R HN 0.318 nan 8.270 nan 0.000 0.472 154 Y N -1.242 119.090 120.300 0.053 0.000 2.588 154 Y HA 0.193 4.744 4.550 0.002 0.000 0.343 154 Y C 0.147 176.098 175.900 0.084 0.000 1.065 154 Y CA -1.128 57.014 58.100 0.071 0.000 1.038 154 Y CB 1.759 40.264 38.460 0.075 0.000 1.297 154 Y HN -0.210 nan 8.280 nan 0.000 0.467 155 D N 0.246 120.804 120.400 0.263 0.000 2.380 155 D HA 0.179 4.820 4.640 0.002 0.000 0.212 155 D C -0.442 176.039 176.300 0.302 0.000 1.021 155 D CA 0.976 55.117 54.000 0.235 0.000 0.884 155 D CB 1.106 42.023 40.800 0.194 0.000 1.001 155 D HN 0.132 nan 8.370 nan 0.000 0.506 156 V N 1.273 121.383 119.914 0.326 0.000 2.888 156 V HA 0.411 4.532 4.120 0.002 0.000 0.309 156 V C -0.697 175.500 176.094 0.173 0.000 1.114 156 V CA -0.783 61.691 62.300 0.290 0.000 0.940 156 V CB 3.132 35.241 31.823 0.477 0.000 1.021 156 V HN -0.114 nan 8.190 nan 0.000 0.426 157 I N 3.516 124.078 120.570 -0.013 0.000 2.447 157 I HA 0.479 4.650 4.170 0.002 0.000 0.287 157 I C -1.377 174.519 176.117 -0.367 0.000 1.023 157 I CA -0.295 60.888 61.300 -0.196 0.000 1.083 157 I CB 1.941 39.721 38.000 -0.368 0.000 1.245 157 I HN 0.421 nan 8.210 nan 0.000 0.434 158 F N 5.888 125.545 119.950 -0.489 0.000 2.385 158 F HA 0.404 4.932 4.527 0.002 0.000 0.360 158 F C -0.209 175.167 175.800 -0.707 0.000 1.122 158 F CA -0.383 57.295 58.000 -0.536 0.000 1.090 158 F CB 0.761 39.349 39.000 -0.686 0.000 1.150 158 F HN 0.195 nan 8.300 nan 0.000 0.472 159 F N 2.874 122.753 119.950 -0.118 0.000 2.350 159 F HA 0.153 4.681 4.527 0.002 0.000 0.365 159 F C 0.591 176.396 175.800 0.009 0.000 1.122 159 F CA -0.851 57.125 58.000 -0.040 0.000 1.139 159 F CB 0.414 39.413 39.000 -0.002 0.000 1.220 159 F HN 0.348 nan 8.300 nan 0.000 0.499 160 D N 5.046 125.525 120.400 0.130 0.000 2.380 160 D HA 0.296 4.937 4.640 0.002 0.000 0.230 160 D C -0.382 176.070 176.300 0.254 0.000 1.154 160 D CA -0.051 54.072 54.000 0.206 0.000 0.859 160 D CB 1.053 42.035 40.800 0.302 0.000 1.045 160 D HN 0.295 nan 8.370 nan 0.000 0.495 161 V N 1.569 121.613 119.914 0.218 0.000 3.234 161 V HA 0.830 4.951 4.120 0.002 0.000 0.317 161 V C 1.126 177.252 176.094 0.054 0.000 1.081 161 V CA -0.861 61.534 62.300 0.158 0.000 1.037 161 V CB 1.180 33.077 31.823 0.123 0.000 1.148 161 V HN 0.461 nan 8.190 nan 0.000 0.453 162 G N -0.443 108.366 108.800 0.015 0.000 2.568 162 G HA2 0.547 4.508 3.960 0.002 0.000 0.293 162 G HA3 0.547 4.508 3.960 0.002 0.000 0.293 162 G C -1.447 173.341 174.900 -0.188 0.000 1.347 162 G CA -0.729 44.343 45.100 -0.047 0.000 1.039 162 G HN 0.632 nan 8.290 nan 0.000 0.523 163 P HA -0.026 nan 4.420 nan 0.000 0.219 163 P C 1.210 178.354 177.300 -0.261 0.000 1.150 163 P CA 0.663 63.635 63.100 -0.213 0.000 0.814 163 P CB 0.015 31.641 31.700 -0.124 0.000 0.787 164 S N 0.871 116.458 115.700 -0.188 0.000 2.559 164 S HA 0.060 4.531 4.470 0.002 0.000 0.282 164 S C 0.668 175.124 174.600 -0.240 0.000 1.336 164 S CA -0.277 57.815 58.200 -0.180 0.000 1.037 164 S CB -0.504 62.635 63.200 -0.101 0.000 0.853 164 S HN 0.195 nan 8.310 nan 0.000 0.523 165 L N 1.966 123.007 121.223 -0.303 0.000 2.861 165 L HA 0.705 5.046 4.340 0.002 0.000 0.290 165 L C 0.255 176.908 176.870 -0.362 0.000 1.346 165 L CA -0.926 53.625 54.840 -0.482 0.000 0.779 165 L CB 0.019 41.432 42.059 -1.077 0.000 1.143 165 L HN 0.685 nan 8.230 nan 0.000 0.548 166 G N 0.287 108.979 108.800 -0.179 0.000 2.828 166 G HA2 0.545 4.506 3.960 0.002 0.000 0.244 166 G HA3 0.545 4.506 3.960 0.002 0.000 0.244 166 G C -2.024 172.749 174.900 -0.213 0.000 1.365 166 G CA -1.309 43.706 45.100 -0.142 0.000 1.041 166 G HN 0.109 nan 8.290 nan 0.000 0.560 167 P HA -0.192 nan 4.420 nan 0.000 0.217 167 P C 1.531 178.705 177.300 -0.209 0.000 1.158 167 P CA 1.101 63.980 63.100 -0.368 0.000 0.887 167 P CB 0.015 31.628 31.700 -0.146 0.000 0.792 168 F N 0.869 120.717 119.950 -0.170 0.000 2.014 168 F HA -0.216 4.312 4.527 0.002 0.000 0.295 168 F C 1.842 177.607 175.800 -0.058 0.000 1.145 168 F CA 1.835 59.791 58.000 -0.073 0.000 1.178 168 F CB -1.308 37.642 39.000 -0.083 0.000 0.972 168 F HN -0.190 nan 8.300 nan 0.000 0.476 169 N N 0.020 118.652 118.700 -0.113 0.000 2.258 169 N HA -0.201 4.540 4.740 0.002 0.000 0.187 169 N C 1.822 177.118 175.510 -0.358 0.000 1.012 169 N CA 1.375 54.331 53.050 -0.157 0.000 0.870 169 N CB -0.270 38.294 38.487 0.128 0.000 0.977 169 N HN 0.230 nan 8.380 nan 0.000 0.434 170 R N -0.270 119.896 120.500 -0.557 0.000 2.070 170 R HA -0.072 4.269 4.340 0.002 0.000 0.233 170 R C 2.203 178.039 176.300 -0.774 0.000 1.137 170 R CA 1.795 57.254 56.100 -1.068 0.000 0.945 170 R CB -0.739 28.701 30.300 -1.433 0.000 0.845 170 R HN 0.458 nan 8.270 nan 0.000 0.430 171 T N -2.073 112.198 114.554 -0.472 0.000 3.025 171 T HA -0.050 4.301 4.350 0.002 0.000 0.270 171 T C 1.700 176.063 174.700 -0.562 0.000 1.126 171 T CA 1.026 62.935 62.100 -0.318 0.000 1.105 171 T CB -0.145 68.739 68.868 0.027 0.000 0.884 171 T HN -0.013 nan 8.240 nan 0.000 0.522 172 V N 0.732 120.303 119.914 -0.572 0.000 2.599 172 V HA 0.076 4.197 4.120 0.002 0.000 0.245 172 V C 2.558 178.275 176.094 -0.628 0.000 1.046 172 V CA 0.588 62.477 62.300 -0.686 0.000 1.065 172 V CB -0.305 31.266 31.823 -0.421 0.000 0.703 172 V HN 0.374 nan 8.190 nan 0.000 0.464 173 L N -0.241 120.689 121.223 -0.487 0.000 2.093 173 L HA -0.082 4.259 4.340 0.002 0.000 0.208 173 L C 2.288 178.988 176.870 -0.282 0.000 1.085 173 L CA 1.821 56.443 54.840 -0.363 0.000 0.755 173 L CB -1.255 40.562 42.059 -0.403 0.000 0.904 173 L HN 0.317 nan 8.230 nan 0.000 0.435 174 L N -0.564 120.460 121.223 -0.332 0.000 2.351 174 L HA -0.158 4.183 4.340 0.002 0.000 0.220 174 L C 2.069 178.792 176.870 -0.246 0.000 1.127 174 L CA 1.028 55.710 54.840 -0.264 0.000 0.786 174 L CB -0.767 41.099 42.059 -0.322 0.000 0.914 174 L HN 0.355 nan 8.230 nan 0.000 0.443 175 G N -1.982 106.569 108.800 -0.415 0.000 3.126 175 G HA2 0.062 4.023 3.960 0.002 0.000 0.224 175 G HA3 0.062 4.023 3.960 0.002 0.000 0.224 175 G C 0.244 175.039 174.900 -0.174 0.000 1.142 175 G CA -0.220 44.651 45.100 -0.381 0.000 0.759 175 G HN 0.240 nan 8.290 nan 0.000 0.550 176 C N 1.134 120.351 119.300 -0.138 0.000 2.401 176 C HA 0.383 4.844 4.460 0.002 0.000 0.365 176 C C 1.036 176.079 174.990 0.089 0.000 1.250 176 C CA -0.678 58.357 59.018 0.029 0.000 2.131 176 C CB 1.432 29.197 27.740 0.041 0.000 2.445 176 C HN 0.423 nan 8.230 nan 0.000 0.550 177 D N 0.717 121.191 120.400 0.124 0.000 2.271 177 D HA 0.192 4.833 4.640 0.002 0.000 0.206 177 D C 0.635 177.043 176.300 0.180 0.000 0.967 177 D CA 0.877 54.987 54.000 0.183 0.000 0.867 177 D CB 0.473 41.392 40.800 0.198 0.000 0.960 177 D HN 0.729 nan 8.370 nan 0.000 0.509 178 A N 0.041 122.956 122.820 0.159 0.000 2.581 178 A HA 0.633 4.954 4.320 0.002 0.000 0.290 178 A C -1.796 175.958 177.584 0.284 0.000 1.119 178 A CA -0.817 51.333 52.037 0.188 0.000 0.670 178 A CB 1.244 20.259 19.000 0.025 0.000 1.280 178 A HN 0.067 nan 8.150 nan 0.000 0.425 179 F N -1.939 118.003 119.950 -0.012 0.000 2.725 179 F HA 0.707 5.235 4.527 0.002 0.000 0.309 179 F C -1.556 174.204 175.800 -0.066 0.000 1.132 179 F CA -1.084 56.887 58.000 -0.049 0.000 0.957 179 F CB 0.518 39.592 39.000 0.122 0.000 1.286 179 F HN 0.494 nan 8.300 nan 0.000 0.440 180 V N 1.080 120.802 119.914 -0.320 0.000 2.881 180 V HA 0.815 4.936 4.120 0.002 0.000 0.316 180 V C -0.394 175.808 176.094 0.180 0.000 1.070 180 V CA -0.382 61.748 62.300 -0.283 0.000 0.976 180 V CB 2.207 33.757 31.823 -0.455 0.000 1.038 180 V HN 1.041 nan 8.190 nan 0.000 0.446 181 T N 1.046 115.810 114.554 0.350 0.000 2.991 181 T HA 0.481 4.832 4.350 0.002 0.000 0.347 181 T C -2.763 172.211 174.700 0.456 0.000 1.122 181 T CA -1.834 60.596 62.100 0.549 0.000 1.062 181 T CB 1.478 70.794 68.868 0.747 0.000 1.043 181 T HN 0.503 nan 8.240 nan 0.000 0.491 182 P HA 0.370 nan 4.420 nan 0.000 0.286 182 P C -0.306 177.108 177.300 0.190 0.000 1.269 182 P CA 0.025 63.279 63.100 0.256 0.000 0.787 182 P CB 1.753 33.614 31.700 0.268 0.000 0.920 183 T N 1.113 115.694 114.554 0.045 0.000 2.762 183 T HA 0.632 4.983 4.350 0.002 0.000 0.272 183 T C 0.829 175.504 174.700 -0.041 0.000 0.982 183 T CA 0.027 62.116 62.100 -0.019 0.000 1.013 183 T CB 1.046 69.724 68.868 -0.316 0.000 1.309 183 T HN 0.250 nan 8.240 nan 0.000 0.572 184 A N -0.644 122.176 122.820 -0.001 0.000 2.138 184 A HA 0.434 4.755 4.320 0.002 0.000 0.203 184 A C 1.169 178.803 177.584 0.085 0.000 1.286 184 A CA 1.251 53.320 52.037 0.054 0.000 0.929 184 A CB -0.185 18.881 19.000 0.111 0.000 0.975 184 A HN 1.120 nan 8.150 nan 0.000 0.480 185 T N 0.169 114.813 114.554 0.150 0.000 6.445 185 T HA -0.201 4.150 4.350 0.002 0.000 0.280 185 T C 0.216 175.164 174.700 0.414 0.000 2.174 185 T CA 1.530 63.865 62.100 0.392 0.000 3.648 185 T CB -2.206 66.810 68.868 0.246 0.000 1.091 185 T HN 0.979 nan 8.240 nan 0.000 1.002 186 D N 1.252 121.828 120.400 0.293 0.000 2.414 186 D HA 0.504 5.145 4.640 0.002 0.000 0.251 186 D C 1.668 178.071 176.300 0.172 0.000 1.252 186 D CA -0.807 53.356 54.000 0.272 0.000 0.999 186 D CB 0.311 41.252 40.800 0.235 0.000 1.093 186 D HN 0.033 nan 8.370 nan 0.000 0.515 187 L N -0.330 121.023 121.223 0.218 0.000 1.955 187 L HA -0.154 4.187 4.340 0.002 0.000 0.213 187 L C 2.066 178.995 176.870 0.099 0.000 1.072 187 L CA 1.776 56.670 54.840 0.089 0.000 0.755 187 L CB -0.991 41.193 42.059 0.210 0.000 0.888 187 L HN 0.566 nan 8.230 nan 0.000 0.432 188 F N 0.202 120.213 119.950 0.101 0.000 2.161 188 F HA -0.213 4.315 4.527 0.002 0.000 0.300 188 F C 3.111 178.985 175.800 0.122 0.000 1.089 188 F CA 1.650 59.722 58.000 0.121 0.000 1.282 188 F CB -0.826 38.232 39.000 0.097 0.000 1.010 188 F HN 0.178 nan 8.300 nan 0.000 0.485 189 S N -0.278 115.611 115.700 0.314 0.000 2.356 189 S HA -0.261 4.210 4.470 0.002 0.000 0.223 189 S C 2.072 176.837 174.600 0.276 0.000 1.032 189 S CA 1.502 59.862 58.200 0.266 0.000 1.005 189 S CB -0.676 62.680 63.200 0.260 0.000 0.867 189 S HN 0.398 nan 8.310 nan 0.000 0.449 190 F N 1.737 121.732 119.950 0.075 0.000 2.146 190 F HA -0.045 4.483 4.527 0.002 0.000 0.298 190 F C 2.195 177.971 175.800 -0.041 0.000 1.096 190 F CA 2.225 60.160 58.000 -0.109 0.000 1.275 190 F CB -0.880 37.577 39.000 -0.906 0.000 1.008 190 F HN 0.409 nan 8.300 nan 0.000 0.480 191 H N 0.478 119.342 119.070 -0.344 0.000 2.426 191 H HA -0.101 4.456 4.556 0.002 0.000 0.298 191 H C 1.996 177.151 175.328 -0.290 0.000 1.107 191 H CA 1.519 57.340 56.048 -0.378 0.000 1.298 191 H CB -0.448 29.181 29.762 -0.221 0.000 1.377 191 H HN 0.343 nan 8.280 nan 0.000 0.519 192 A N -0.395 122.310 122.820 -0.192 0.000 1.898 192 A HA -0.060 4.261 4.320 0.002 0.000 0.214 192 A C 2.294 179.812 177.584 -0.110 0.000 1.183 192 A CA 0.952 52.897 52.037 -0.154 0.000 0.622 192 A CB -1.119 17.894 19.000 0.022 0.000 0.824 192 A HN 0.513 nan 8.150 nan 0.000 0.444 193 F N 1.324 121.173 119.950 -0.167 0.000 2.269 193 F HA -0.020 4.508 4.527 0.002 0.000 0.301 193 F C 2.119 177.805 175.800 -0.190 0.000 1.082 193 F CA 1.214 59.175 58.000 -0.065 0.000 1.360 193 F CB -0.232 38.859 39.000 0.151 0.000 1.041 193 F HN 0.210 nan 8.300 nan 0.000 0.512 194 G N -0.239 108.344 108.800 -0.362 0.000 2.395 194 G HA2 -0.319 3.642 3.960 0.002 0.000 0.214 194 G HA3 -0.319 3.642 3.960 0.002 0.000 0.214 194 G C 1.393 176.137 174.900 -0.260 0.000 1.177 194 G CA 0.723 45.593 45.100 -0.383 0.000 0.794 194 G HN 0.421 nan 8.290 nan 0.000 0.532 195 N N -0.117 118.416 118.700 -0.279 0.000 2.289 195 N HA -0.054 4.687 4.740 0.002 0.000 0.184 195 N C 2.013 177.487 175.510 -0.060 0.000 1.016 195 N CA 0.692 53.636 53.050 -0.178 0.000 0.872 195 N CB -0.177 38.161 38.487 -0.248 0.000 0.973 195 N HN 0.235 nan 8.380 nan 0.000 0.433 196 L N 0.301 121.466 121.223 -0.096 0.000 2.027 196 L HA 0.074 4.415 4.340 0.002 0.000 0.206 196 L C 2.170 179.160 176.870 0.201 0.000 1.074 196 L CA 1.857 56.731 54.840 0.057 0.000 0.745 196 L CB -1.068 40.964 42.059 -0.045 0.000 0.898 196 L HN 0.206 nan 8.230 nan 0.000 0.433 197 A N -0.519 122.252 122.820 -0.082 0.000 1.883 197 A HA -0.275 4.046 4.320 0.002 0.000 0.217 197 A C 2.374 180.014 177.584 0.093 0.000 1.186 197 A CA 1.994 53.998 52.037 -0.055 0.000 0.624 197 A CB -0.601 18.295 19.000 -0.174 0.000 0.822 197 A HN 0.430 nan 8.150 nan 0.000 0.444 198 R N -1.696 118.844 120.500 0.067 0.000 2.103 198 R HA -0.203 4.138 4.340 0.002 0.000 0.242 198 R C 1.787 178.190 176.300 0.172 0.000 1.142 198 R CA 1.830 57.981 56.100 0.085 0.000 0.960 198 R CB -0.712 29.619 30.300 0.053 0.000 0.858 198 R HN 0.819 nan 8.270 nan 0.000 0.439 199 W N 0.073 121.394 121.300 0.036 0.000 2.335 199 W HA -0.190 4.471 4.660 0.002 0.000 0.311 199 W C 1.471 178.072 176.519 0.137 0.000 1.213 199 W CA 1.402 58.776 57.345 0.048 0.000 1.274 199 W CB -0.577 28.875 29.460 -0.014 0.000 1.148 199 W HN 0.009 nan 8.180 nan 0.000 0.498 200 F N 1.181 121.151 119.950 0.033 0.000 2.010 200 F HA -0.259 4.269 4.527 0.002 0.000 0.296 200 F C 2.419 177.948 175.800 -0.452 0.000 1.146 200 F CA 2.574 60.410 58.000 -0.274 0.000 1.181 200 F CB -1.384 37.526 39.000 -0.150 0.000 0.965 200 F HN -0.177 nan 8.300 nan 0.000 0.480 201 D N -0.380 120.000 120.400 -0.033 0.000 2.200 201 D HA -0.285 4.356 4.640 0.002 0.000 0.192 201 D C 2.070 178.258 176.300 -0.187 0.000 1.008 201 D CA 1.631 55.560 54.000 -0.119 0.000 0.872 201 D CB -0.244 40.527 40.800 -0.048 0.000 0.923 201 D HN 0.271 nan 8.370 nan 0.000 0.447 202 A N 0.583 123.309 122.820 -0.156 0.000 1.835 202 A HA -0.153 4.168 4.320 0.002 0.000 0.215 202 A C 2.242 179.725 177.584 -0.167 0.000 1.199 202 A CA 1.819 53.784 52.037 -0.121 0.000 0.615 202 A CB -1.449 17.526 19.000 -0.041 0.000 0.838 202 A HN 0.671 nan 8.150 nan 0.000 0.444 203 W N 0.296 121.334 121.300 -0.438 0.000 2.402 203 W HA -0.021 4.640 4.660 0.002 0.000 0.286 203 W C 1.347 177.763 176.519 -0.172 0.000 1.221 203 W CA 1.334 58.459 57.345 -0.367 0.000 1.257 203 W CB -1.095 27.893 29.460 -0.787 0.000 1.120 203 W HN 0.119 nan 8.180 nan 0.000 0.551 204 V N 2.315 121.395 119.914 -1.391 0.000 2.407 204 V HA -0.305 3.816 4.120 0.002 0.000 0.248 204 V C 2.558 178.399 176.094 -0.421 0.000 1.055 204 V CA 2.768 64.364 62.300 -1.173 0.000 1.049 204 V CB -1.296 29.963 31.823 -0.940 0.000 0.662 204 V HN 0.219 nan 8.190 nan 0.000 0.455 205 T N -1.117 113.265 114.554 -0.286 0.000 2.857 205 T HA -0.226 4.125 4.350 0.002 0.000 0.266 205 T C 1.900 176.564 174.700 -0.060 0.000 1.048 205 T CA 1.575 63.591 62.100 -0.140 0.000 1.139 205 T CB -0.156 68.648 68.868 -0.107 0.000 0.874 205 T HN 0.514 nan 8.240 nan 0.000 0.455 206 Q N -0.487 119.319 119.800 0.011 0.000 2.124 206 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 206 Q C 2.033 178.107 176.000 0.123 0.000 0.977 206 Q CA 1.387 57.256 55.803 0.111 0.000 0.850 206 Q CB -0.174 28.721 28.738 0.261 0.000 0.901 206 Q HN 0.736 nan 8.270 nan 0.000 0.429 207 Y N -0.011 120.325 120.300 0.060 0.000 2.184 207 Y HA -0.152 4.399 4.550 0.002 0.000 0.290 207 Y C 2.133 178.041 175.900 0.012 0.000 1.129 207 Y CA 1.353 59.481 58.100 0.047 0.000 1.144 207 Y CB -0.327 38.209 38.460 0.126 0.000 0.995 207 Y HN 0.204 nan 8.280 nan 0.000 0.513 208 A N 0.613 123.342 122.820 -0.152 0.000 1.958 208 A HA -0.304 4.017 4.320 0.002 0.000 0.221 208 A C 1.955 179.408 177.584 -0.218 0.000 1.178 208 A CA 2.365 54.263 52.037 -0.232 0.000 0.642 208 A CB -0.721 18.191 19.000 -0.146 0.000 0.816 208 A HN 0.731 nan 8.150 nan 0.000 0.453 209 E N -0.571 119.536 120.200 -0.154 0.000 2.051 209 E HA -0.077 4.274 4.350 0.002 0.000 0.189 209 E C 1.902 178.407 176.600 -0.158 0.000 0.979 209 E CA 0.780 57.104 56.400 -0.127 0.000 0.803 209 E CB -0.244 29.406 29.700 -0.083 0.000 0.761 209 E HN 0.506 nan 8.360 nan 0.000 0.451 210 I N 1.770 122.228 120.570 -0.186 0.000 2.145 210 I HA -0.325 3.846 4.170 0.002 0.000 0.244 210 I C 2.505 178.504 176.117 -0.197 0.000 1.075 210 I CA 1.729 62.912 61.300 -0.194 0.000 1.332 210 I CB -1.366 36.516 38.000 -0.197 0.000 1.033 210 I HN 0.292 nan 8.210 nan 0.000 0.410 211 H N 1.227 120.064 119.070 -0.388 0.000 2.253 211 H HA -0.194 4.363 4.556 0.002 0.000 0.299 211 H C 2.214 177.387 175.328 -0.257 0.000 1.064 211 H CA 2.240 58.118 56.048 -0.283 0.000 1.264 211 H CB -0.248 29.239 29.762 -0.458 0.000 1.371 211 H HN 0.420 nan 8.280 nan 0.000 0.493 212 E N -0.273 119.963 120.200 0.059 0.000 2.048 212 E HA -0.170 4.181 4.350 0.002 0.000 0.202 212 E C 2.409 178.962 176.600 -0.078 0.000 1.021 212 E CA 1.599 57.997 56.400 -0.003 0.000 0.825 212 E CB -0.648 29.007 29.700 -0.075 0.000 0.756 212 E HN 0.581 nan 8.360 nan 0.000 0.454 213 G N 0.153 108.877 108.800 -0.126 0.000 2.448 213 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 213 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 213 G C 0.673 175.448 174.900 -0.208 0.000 1.127 213 G CA 0.667 45.682 45.100 -0.143 0.000 0.766 213 G HN 0.226 nan 8.290 nan 0.000 0.552 217 E N -0.318 119.886 120.200 0.007 0.000 2.046 217 E HA -0.119 4.232 4.350 0.002 0.000 0.190 217 E C 1.565 178.289 176.600 0.208 0.000 0.982 217 E CA 1.846 58.287 56.400 0.069 0.000 0.800 217 E CB -0.218 29.485 29.700 0.005 0.000 0.756 217 E HN 0.633 nan 8.360 nan 0.000 0.449 218 W N 1.644 122.918 121.300 -0.044 0.000 2.332 218 W HA -0.158 4.503 4.660 0.001 0.000 0.321 218 W C 1.996 178.533 176.519 0.030 0.000 1.219 218 W CA 1.834 59.181 57.345 0.004 0.000 1.277 218 W CB -0.961 28.469 29.460 -0.050 0.000 1.161 218 W HN 0.058 nan 8.180 nan 0.000 0.476 219 K N 0.255 120.743 120.400 0.146 0.000 2.144 219 K HA -0.258 4.063 4.320 0.002 0.000 0.209 219 K C 1.898 178.490 176.600 -0.014 0.000 1.047 219 K CA 2.560 58.837 56.287 -0.017 0.000 0.927 219 K CB -0.454 32.022 32.500 -0.041 0.000 0.716 219 K HN 0.256 nan 8.250 nan 0.000 0.454 220 K N -1.443 118.955 120.400 -0.003 0.000 2.505 220 K HA -0.078 4.243 4.320 0.002 0.000 0.192 220 K C 0.308 176.729 176.600 -0.300 0.000 1.025 220 K CA 0.988 57.189 56.287 -0.143 0.000 1.086 220 K CB 0.210 32.600 32.500 -0.184 0.000 0.840 220 K HN 0.194 nan 8.250 nan 0.000 0.514 221 Y N -0.210 120.129 120.300 0.064 0.000 2.672 221 Y HA 0.260 4.811 4.550 0.002 0.000 0.252 221 Y C -0.104 175.843 175.900 0.080 0.000 1.132 221 Y CA -0.656 57.492 58.100 0.081 0.000 1.228 221 Y CB 1.735 40.265 38.460 0.118 0.000 1.310 221 Y HN 0.153 nan 8.280 nan 0.000 0.549 222 S N -1.147 114.628 115.700 0.126 0.000 2.578 222 S HA 0.691 5.162 4.470 0.002 0.000 0.272 222 S C -0.230 174.325 174.600 -0.074 0.000 1.145 222 S CA 0.138 58.356 58.200 0.030 0.000 0.835 222 S CB 0.974 64.183 63.200 0.015 0.000 1.104 222 S HN 0.074 nan 8.310 nan 0.000 0.458 223 A N 1.175 123.944 122.820 -0.084 0.000 2.127 223 A HA 0.319 4.640 4.320 0.002 0.000 0.204 223 A C 1.025 178.527 177.584 -0.136 0.000 1.243 223 A CA 0.570 52.547 52.037 -0.101 0.000 0.887 223 A CB -0.216 18.747 19.000 -0.063 0.000 0.933 223 A HN 0.692 nan 8.150 nan 0.000 0.479 224 D N -0.054 120.262 120.400 -0.141 0.000 2.324 224 D HA 0.011 4.652 4.640 0.002 0.000 0.235 224 D C 1.445 177.581 176.300 -0.274 0.000 1.095 224 D CA 0.605 54.514 54.000 -0.152 0.000 0.871 224 D CB 0.188 40.932 40.800 -0.093 0.000 0.906 224 D HN 0.098 nan 8.370 nan 0.000 0.522 225 V N 0.057 119.720 119.914 -0.419 0.000 2.594 225 V HA -0.185 3.936 4.120 0.002 0.000 0.253 225 V C 1.944 177.733 176.094 -0.508 0.000 1.069 225 V CA 1.619 63.462 62.300 -0.760 0.000 1.082 225 V CB -0.070 31.235 31.823 -0.862 0.000 0.680 225 V HN 0.037 nan 8.190 nan 0.000 0.469 226 E N 0.025 120.049 120.200 -0.293 0.000 2.347 226 E HA 0.017 4.368 4.350 0.002 0.000 0.196 226 E C 1.884 178.392 176.600 -0.152 0.000 1.008 226 E CA 1.260 57.548 56.400 -0.187 0.000 0.852 226 E CB -0.166 29.460 29.700 -0.125 0.000 0.783 226 E HN 0.710 nan 8.360 nan 0.000 0.505 227 A N -0.082 122.640 122.820 -0.162 0.000 1.993 227 A HA 0.075 4.396 4.320 0.002 0.000 0.207 227 A C 1.699 179.218 177.584 -0.108 0.000 1.224 227 A CA 0.344 52.318 52.037 -0.105 0.000 0.749 227 A CB 0.056 19.012 19.000 -0.074 0.000 0.884 227 A HN 0.069 nan 8.150 nan 0.000 0.467 228 K N -0.404 119.897 120.400 -0.165 0.000 2.442 228 K HA -0.039 4.282 4.320 0.002 0.000 0.198 228 K C 1.399 177.974 176.600 -0.041 0.000 1.042 228 K CA 1.321 57.556 56.287 -0.087 0.000 0.958 228 K CB -0.092 32.346 32.500 -0.102 0.000 0.766 228 K HN 0.373 nan 8.250 nan 0.000 0.474 229 T N 0.154 114.630 114.554 -0.130 0.000 3.040 229 T HA 0.063 4.414 4.350 0.002 0.000 0.250 229 T C 1.576 176.224 174.700 -0.087 0.000 1.058 229 T CA -0.023 62.049 62.100 -0.047 0.000 0.988 229 T CB 0.092 68.915 68.868 -0.076 0.000 0.993 229 T HN 0.145 nan 8.240 nan 0.000 0.519 230 R N 1.539 121.974 120.500 -0.108 0.000 2.066 230 R HA 0.014 4.355 4.340 0.002 0.000 0.232 230 R C -0.586 175.520 176.300 -0.322 0.000 1.131 230 R CA 1.417 57.438 56.100 -0.131 0.000 0.955 230 R CB -0.927 29.334 30.300 -0.066 0.000 0.851 230 R HN 0.335 nan 8.270 nan 0.000 0.432 231 P HA -0.146 nan 4.420 nan 0.000 0.218 231 P C 0.074 177.096 177.300 -0.464 0.000 1.146 231 P CA 1.238 63.887 63.100 -0.752 0.000 0.813 231 P CB -0.233 31.291 31.700 -0.293 0.000 0.778 232 L N -1.237 119.838 121.223 -0.247 0.000 2.315 232 L HA 0.450 4.791 4.340 0.002 0.000 0.278 232 L C 0.528 177.296 176.870 -0.170 0.000 1.088 232 L CA -0.968 53.764 54.840 -0.179 0.000 0.899 232 L CB -0.092 41.836 42.059 -0.219 0.000 1.277 232 L HN -0.343 nan 8.230 nan 0.000 0.431 233 R N 3.022 123.477 120.500 -0.074 0.000 4.375 233 R HA 0.010 4.351 4.340 0.002 0.000 0.207 233 R C -0.335 175.950 176.300 -0.026 0.000 0.768 233 R CA 0.248 56.348 56.100 0.000 0.000 0.936 233 R CB -0.557 29.793 30.300 0.083 0.000 0.967 233 R HN 0.616 nan 8.270 nan 0.000 0.358 234 L N 1.352 122.543 121.223 -0.053 0.000 2.410 234 L HA 0.082 4.423 4.340 0.002 0.000 0.273 234 L C 1.629 178.534 176.870 0.057 0.000 1.152 234 L CA 0.675 55.513 54.840 -0.003 0.000 0.855 234 L CB 0.997 43.071 42.059 0.026 0.000 1.129 234 L HN 0.855 nan 8.230 nan 0.000 0.463 235 G N 2.051 110.911 108.800 0.100 0.000 2.184 235 G HA2 -0.137 3.824 3.960 0.002 0.000 0.264 235 G HA3 -0.137 3.824 3.960 0.002 0.000 0.264 235 G C 0.670 175.566 174.900 -0.007 0.000 0.975 235 G CA 0.218 45.342 45.100 0.040 0.000 0.642 235 G HN 1.488 nan 8.290 nan 0.000 0.536 236 G N -0.996 107.825 108.800 0.035 0.000 2.482 236 G HA2 0.183 4.144 3.960 0.002 0.000 0.214 236 G HA3 0.183 4.144 3.960 0.002 0.000 0.214 236 G C 0.574 175.542 174.900 0.114 0.000 1.271 236 G CA 0.940 46.096 45.100 0.093 0.000 0.944 236 G HN 1.659 nan 8.290 nan 0.000 0.568 237 F N 0.403 120.356 119.950 0.005 0.000 2.367 237 F HA 0.281 4.809 4.527 0.002 0.000 0.298 237 F C 1.752 177.555 175.800 0.006 0.000 1.094 237 F CA 1.633 59.641 58.000 0.014 0.000 1.409 237 F CB -0.186 38.818 39.000 0.007 0.000 1.064 237 F HN 0.391 nan 8.300 nan 0.000 0.528 238 D N -1.321 118.513 120.400 -0.943 0.000 2.469 238 D HA 0.221 4.862 4.640 0.002 0.000 0.215 238 D C 1.778 177.839 176.300 -0.399 0.000 1.154 238 D CA 0.189 53.754 54.000 -0.725 0.000 0.832 238 D CB -0.138 40.016 40.800 -1.075 0.000 1.008 238 D HN 0.414 nan 8.370 nan 0.000 0.506 239 G N 0.866 109.495 108.800 -0.286 0.000 2.166 239 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 239 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 239 G C 0.803 175.587 174.900 -0.194 0.000 0.986 239 G CA 0.451 45.452 45.100 -0.165 0.000 0.683 239 G HN 0.359 nan 8.290 nan 0.000 0.527 240 E N 0.454 120.472 120.200 -0.303 0.000 2.489 240 E HA 0.366 4.717 4.350 0.002 0.000 0.193 240 E C 1.704 178.179 176.600 -0.209 0.000 1.057 240 E CA 1.000 57.208 56.400 -0.320 0.000 0.866 240 E CB -0.095 29.236 29.700 -0.615 0.000 0.916 240 E HN 1.711 nan 8.360 nan 0.000 0.500 241 G N 1.312 110.038 108.800 -0.123 0.000 2.698 241 G HA2 -0.264 3.697 3.960 0.002 0.000 0.225 241 G HA3 -0.264 3.697 3.960 0.002 0.000 0.225 241 G C -0.609 174.295 174.900 0.007 0.000 1.345 241 G CA -0.366 44.715 45.100 -0.030 0.000 0.871 241 G HN 0.197 nan 8.290 nan 0.000 0.540 242 L N 0.630 121.886 121.223 0.055 0.000 2.453 242 L HA 0.641 4.982 4.340 0.002 0.000 0.272 242 L C 0.955 177.938 176.870 0.189 0.000 1.182 242 L CA 0.450 55.372 54.840 0.137 0.000 0.858 242 L CB 0.678 42.822 42.059 0.143 0.000 1.120 242 L HN 0.861 nan 8.230 nan 0.000 0.474 243 R N 4.176 124.826 120.500 0.250 0.000 2.494 243 R HA 0.268 4.609 4.340 0.002 0.000 0.305 243 R C -1.700 174.725 176.300 0.208 0.000 0.959 243 R CA -0.756 55.468 56.100 0.207 0.000 0.864 243 R CB 0.918 31.302 30.300 0.139 0.000 1.159 243 R HN 0.651 nan 8.270 nan 0.000 0.446 244 Y N 5.161 125.419 120.300 -0.069 0.000 2.404 244 Y HA 0.197 4.748 4.550 0.002 0.000 0.344 244 Y C 0.024 175.731 175.900 -0.322 0.000 0.995 244 Y CA -0.664 57.166 58.100 -0.450 0.000 1.201 244 Y CB 1.118 39.371 38.460 -0.344 0.000 1.151 244 Y HN 0.740 nan 8.280 nan 0.000 0.517 245 L N 5.060 125.870 121.223 -0.688 0.000 2.509 245 L HA 0.337 4.678 4.340 0.002 0.000 0.222 245 L C 1.175 177.635 176.870 -0.683 0.000 1.123 245 L CA 1.173 55.696 54.840 -0.529 0.000 0.856 245 L CB -0.691 41.154 42.059 -0.356 0.000 0.985 245 L HN 1.002 nan 8.230 nan 0.000 0.456 246 G N -1.941 106.066 108.800 -1.321 0.000 2.318 246 G HA2 -0.035 3.926 3.960 0.002 0.000 0.367 246 G HA3 -0.035 3.926 3.960 0.002 0.000 0.367 246 G C -1.366 173.286 174.900 -0.414 0.000 1.260 246 G CA -0.316 44.241 45.100 -0.905 0.000 1.055 246 G HN 0.119 nan 8.290 nan 0.000 0.484 247 Y N -2.248 117.937 120.300 -0.191 0.000 2.665 247 Y HA 0.913 5.464 4.550 0.002 0.000 0.336 247 Y C -0.126 175.729 175.900 -0.074 0.000 1.085 247 Y CA -0.818 57.270 58.100 -0.020 0.000 1.096 247 Y CB 1.459 39.964 38.460 0.076 0.000 1.301 247 Y HN 0.780 nan 8.280 nan 0.000 0.493 248 T N 1.178 115.759 114.554 0.044 0.000 2.933 248 T HA 0.532 4.883 4.350 0.002 0.000 0.305 248 T C -1.090 173.552 174.700 -0.096 0.000 1.092 248 T CA -0.792 61.252 62.100 -0.093 0.000 1.008 248 T CB 1.512 70.397 68.868 0.030 0.000 1.102 248 T HN 0.907 nan 8.240 nan 0.000 0.469 249 T N 1.772 116.174 114.554 -0.254 0.000 2.859 249 T HA 0.865 5.216 4.350 0.002 0.000 0.281 249 T C -0.243 174.401 174.700 -0.093 0.000 1.005 249 T CA -0.817 61.139 62.100 -0.242 0.000 1.025 249 T CB 0.759 69.405 68.868 -0.370 0.000 0.977 249 T HN 0.388 nan 8.240 nan 0.000 0.458 269 R N 0.101 120.557 120.500 -0.072 0.000 2.276 269 R HA 0.090 4.431 4.340 0.002 0.000 0.203 269 R C 0.720 176.595 176.300 -0.707 0.000 1.017 269 R CA 0.762 56.602 56.100 -0.434 0.000 1.010 269 R CB 0.069 29.956 30.300 -0.689 0.000 0.900 269 R HN 0.107 nan 8.270 nan 0.000 0.469 270 F N -0.913 118.970 119.950 -0.112 0.000 2.683 270 F HA 0.319 4.847 4.527 0.002 0.000 0.306 270 F C 1.721 177.476 175.800 -0.075 0.000 1.102 270 F CA -0.544 57.275 58.000 -0.302 0.000 1.244 270 F CB 0.081 38.638 39.000 -0.738 0.000 1.029 270 F HN -0.135 nan 8.300 nan 0.000 0.545 271 R N 1.119 121.733 120.500 0.189 0.000 2.198 271 R HA -0.210 4.131 4.340 0.002 0.000 0.258 271 R C 2.091 178.512 176.300 0.202 0.000 1.173 271 R CA 2.050 58.289 56.100 0.233 0.000 0.991 271 R CB -0.577 29.814 30.300 0.151 0.000 0.879 271 R HN 0.450 nan 8.270 nan 0.000 0.460 272 G N -0.681 108.182 108.800 0.106 0.000 2.490 272 G HA2 -0.097 3.864 3.960 0.002 0.000 0.211 272 G HA3 -0.097 3.864 3.960 0.002 0.000 0.211 272 G C 1.284 176.240 174.900 0.094 0.000 1.159 272 G CA 0.050 45.208 45.100 0.096 0.000 0.819 272 G HN 0.236 nan 8.290 nan 0.000 0.539 273 R N -0.753 119.752 120.500 0.008 0.000 2.127 273 R HA -0.036 4.305 4.340 0.002 0.000 0.238 273 R C 2.169 178.544 176.300 0.124 0.000 1.134 273 R CA 0.997 57.091 56.100 -0.010 0.000 0.975 273 R CB -0.331 29.767 30.300 -0.337 0.000 0.865 273 R HN 0.345 nan 8.270 nan 0.000 0.447 274 F N 0.179 120.211 119.950 0.137 0.000 2.053 274 F HA -0.055 4.473 4.527 0.002 0.000 0.292 274 F C 2.525 178.263 175.800 -0.104 0.000 1.125 274 F CA 1.268 59.260 58.000 -0.013 0.000 1.193 274 F CB -0.927 37.938 39.000 -0.225 0.000 0.996 274 F HN -0.008 nan 8.300 nan 0.000 0.470 275 A N -0.298 122.641 122.820 0.199 0.000 2.131 275 A HA -0.048 4.273 4.320 0.002 0.000 0.220 275 A C 2.265 179.971 177.584 0.203 0.000 1.158 275 A CA 1.675 53.850 52.037 0.229 0.000 0.665 275 A CB -1.199 17.988 19.000 0.311 0.000 0.795 275 A HN 0.346 nan 8.150 nan 0.000 0.460 276 A N -0.566 122.366 122.820 0.187 0.000 1.878 276 A HA 0.017 4.338 4.320 0.002 0.000 0.213 276 A C 1.948 179.637 177.584 0.176 0.000 1.192 276 A CA 1.615 53.750 52.037 0.164 0.000 0.619 276 A CB -0.344 18.742 19.000 0.143 0.000 0.837 276 A HN 0.458 nan 8.150 nan 0.000 0.446 277 E N -0.035 120.308 120.200 0.237 0.000 2.152 277 E HA 0.060 4.411 4.350 0.002 0.000 0.192 277 E C 1.982 178.709 176.600 0.211 0.000 0.983 277 E CA 0.998 57.532 56.400 0.223 0.000 0.818 277 E CB -0.284 29.596 29.700 0.300 0.000 0.758 277 E HN 0.495 nan 8.360 nan 0.000 0.467 278 A N 0.917 123.926 122.820 0.315 0.000 1.940 278 A HA -0.231 4.090 4.320 0.002 0.000 0.219 278 A C 2.086 179.817 177.584 0.244 0.000 1.176 278 A CA 1.585 53.821 52.037 0.331 0.000 0.631 278 A CB -0.480 18.693 19.000 0.289 0.000 0.814 278 A HN 0.186 nan 8.150 nan 0.000 0.446 279 E N -0.193 120.124 120.200 0.195 0.000 2.077 279 E HA -0.157 4.194 4.350 0.002 0.000 0.193 279 E C 2.279 178.920 176.600 0.069 0.000 0.989 279 E CA 0.809 57.296 56.400 0.145 0.000 0.800 279 E CB -0.262 29.513 29.700 0.124 0.000 0.746 279 E HN 0.591 nan 8.360 nan 0.000 0.452 280 R N 0.161 120.685 120.500 0.040 0.000 2.105 280 R HA -0.106 4.234 4.340 0.002 0.000 0.239 280 R C 2.518 178.768 176.300 -0.082 0.000 1.135 280 R CA 1.039 57.133 56.100 -0.010 0.000 0.967 280 R CB -0.284 30.010 30.300 -0.009 0.000 0.861 280 R HN 0.226 nan 8.270 nan 0.000 0.442 281 I N -0.305 120.159 120.570 -0.177 0.000 2.133 281 I HA -0.287 3.884 4.170 0.002 0.000 0.238 281 I C 2.606 178.531 176.117 -0.320 0.000 1.074 281 I CA 1.132 62.184 61.300 -0.414 0.000 1.342 281 I CB -0.421 37.081 38.000 -0.830 0.000 1.053 281 I HN 0.152 nan 8.210 nan 0.000 0.404 282 S N 0.968 116.590 115.700 -0.131 0.000 2.365 282 S HA -0.260 4.211 4.470 0.002 0.000 0.225 282 S C 1.770 176.396 174.600 0.043 0.000 1.039 282 S CA 2.358 60.627 58.200 0.115 0.000 1.033 282 S CB -0.382 62.984 63.200 0.277 0.000 0.887 282 S HN 0.390 nan 8.310 nan 0.000 0.447 283 N N 0.656 119.370 118.700 0.022 0.000 2.120 283 N HA -0.041 4.700 4.740 0.002 0.000 0.188 283 N C 1.905 177.405 175.510 -0.017 0.000 1.024 283 N CA 1.318 54.375 53.050 0.012 0.000 0.852 283 N CB -0.521 37.974 38.487 0.013 0.000 1.003 283 N HN 0.382 nan 8.380 nan 0.000 0.424 284 S N -0.658 115.013 115.700 -0.049 0.000 2.400 284 S HA -0.058 4.413 4.470 0.002 0.000 0.232 284 S C 0.930 175.487 174.600 -0.072 0.000 1.025 284 S CA 0.756 58.915 58.200 -0.069 0.000 0.993 284 S CB -0.079 63.070 63.200 -0.085 0.000 0.808 284 S HN 0.051 nan 8.310 nan 0.000 0.478 285 L N 0.815 122.011 121.223 -0.045 0.000 2.826 285 L HA 0.429 4.770 4.340 0.002 0.000 0.160 285 L C 1.297 178.170 176.870 0.005 0.000 1.810 285 L CA 0.599 55.432 54.840 -0.012 0.000 2.452 285 L CB -0.524 41.575 42.059 0.065 0.000 2.919 285 L HN 0.304 nan 8.230 nan 0.000 0.622 286 S N -0.580 115.141 115.700 0.035 0.000 2.617 286 S HA 0.101 4.572 4.470 0.002 0.000 0.259 286 S C 0.883 175.530 174.600 0.078 0.000 1.301 286 S CA 0.233 58.451 58.200 0.031 0.000 0.984 286 S CB 0.400 63.600 63.200 0.000 0.000 0.954 286 S HN 0.543 nan 8.310 nan 0.000 0.572 287 K N -0.087 120.387 120.400 0.123 0.000 2.076 287 K HA -0.014 4.307 4.320 0.002 0.000 0.204 287 K C 1.467 178.189 176.600 0.203 0.000 1.051 287 K CA 1.150 57.529 56.287 0.153 0.000 0.949 287 K CB -0.734 31.858 32.500 0.154 0.000 0.726 287 K HN 0.691 nan 8.250 nan 0.000 0.443 288 H N 1.440 120.515 119.070 0.010 0.000 2.568 288 H HA 0.121 4.678 4.556 0.002 0.000 0.281 288 H C -0.023 175.318 175.328 0.021 0.000 1.028 288 H CA 0.024 56.080 56.048 0.014 0.000 1.199 288 H CB -0.355 29.418 29.762 0.018 0.000 1.352 288 H HN 0.074 nan 8.280 nan 0.000 0.605 289 S N 1.557 117.352 115.700 0.158 0.000 2.481 289 S HA 0.027 4.498 4.470 0.002 0.000 0.282 289 S C 0.510 175.155 174.600 0.074 0.000 1.243 289 S CA -0.358 57.912 58.200 0.117 0.000 1.078 289 S CB 0.091 63.381 63.200 0.151 0.000 0.916 289 S HN 0.344 nan 8.310 nan 0.000 0.495 290 N N 1.521 120.222 118.700 0.002 0.000 2.430 290 N HA 0.259 5.000 4.740 0.002 0.000 0.292 290 N C 0.211 175.672 175.510 -0.081 0.000 1.051 290 N CA -0.311 52.719 53.050 -0.033 0.000 0.917 290 N CB 1.570 40.026 38.487 -0.051 0.000 1.164 290 N HN 0.547 nan 8.380 nan 0.000 0.484 291 S N 0.039 115.750 115.700 0.017 0.000 2.588 291 S HA 0.086 4.557 4.470 0.002 0.000 0.245 291 S C 0.715 175.375 174.600 0.100 0.000 1.021 291 S CA -0.550 57.706 58.200 0.093 0.000 1.006 291 S CB -0.662 62.695 63.200 0.261 0.000 0.830 291 S HN 0.585 nan 8.310 nan 0.000 0.468 292 T N 0.225 114.759 114.554 -0.035 0.000 2.681 292 T HA 0.381 4.732 4.350 0.002 0.000 0.333 292 T C 0.085 174.648 174.700 -0.228 0.000 1.049 292 T CA -0.596 61.465 62.100 -0.065 0.000 1.002 292 T CB 0.199 69.013 68.868 -0.090 0.000 1.161 292 T HN 0.458 nan 8.240 nan 0.000 0.519 293 L N 1.467 122.495 121.223 -0.325 0.000 2.377 293 L HA 0.283 4.624 4.340 0.002 0.000 0.270 293 L C 0.623 177.281 176.870 -0.354 0.000 0.991 293 L CA -1.104 53.345 54.840 -0.651 0.000 0.851 293 L CB 0.977 42.664 42.059 -0.620 0.000 1.218 293 L HN 0.552 nan 8.230 nan 0.000 0.420 294 L N 4.100 125.128 121.223 -0.325 0.000 2.353 294 L HA 0.220 4.561 4.340 0.002 0.000 0.220 294 L C 1.142 177.954 176.870 -0.096 0.000 1.133 294 L CA 1.393 56.138 54.840 -0.158 0.000 0.798 294 L CB -2.145 39.854 42.059 -0.100 0.000 0.922 294 L HN 0.856 nan 8.230 nan 0.000 0.445 295 G N -2.092 106.629 108.800 -0.133 0.000 2.346 295 G HA2 0.051 4.012 3.960 0.002 0.000 0.294 295 G HA3 0.051 4.012 3.960 0.002 0.000 0.294 295 G C -1.455 173.432 174.900 -0.020 0.000 1.294 295 G CA -0.856 44.257 45.100 0.023 0.000 0.962 295 G HN 0.240 nan 8.290 nan 0.000 0.508 296 H N -1.762 117.288 119.070 -0.034 0.000 2.621 296 H HA 0.765 5.322 4.556 0.002 0.000 0.360 296 H C -0.279 175.059 175.328 0.016 0.000 1.163 296 H CA -0.638 55.408 56.048 -0.004 0.000 1.194 296 H CB 2.075 31.842 29.762 0.008 0.000 1.649 296 H HN 0.505 nan 8.280 nan 0.000 0.532 297 V N 3.832 123.839 119.914 0.155 0.000 2.524 297 V HA 0.315 4.436 4.120 0.002 0.000 0.297 297 V C -2.096 174.110 176.094 0.187 0.000 1.035 297 V CA -1.388 60.999 62.300 0.144 0.000 0.867 297 V CB 1.481 33.369 31.823 0.108 0.000 1.004 297 V HN 0.736 nan 8.190 nan 0.000 0.426 334 Y N -1.288 119.018 120.300 0.010 0.000 2.623 334 Y HA 0.501 5.052 4.550 0.002 0.000 0.274 334 Y C 1.767 177.678 175.900 0.018 0.000 1.126 334 Y CA 0.960 59.068 58.100 0.013 0.000 1.061 334 Y CB -0.394 38.072 38.460 0.010 0.000 1.370 334 Y HN 0.395 nan 8.280 nan 0.000 0.537 335 A N 2.373 125.106 122.820 -0.144 0.000 2.272 335 A HA -0.105 4.216 4.320 0.002 0.000 0.213 335 A C 1.882 179.372 177.584 -0.157 0.000 1.183 335 A CA 1.523 53.422 52.037 -0.229 0.000 0.719 335 A CB -0.762 18.198 19.000 -0.067 0.000 0.771 335 A HN 0.707 nan 8.150 nan 0.000 0.484 336 E N 0.186 120.325 120.200 -0.102 0.000 2.106 336 E HA -0.213 4.138 4.350 0.002 0.000 0.192 336 E C 1.430 177.982 176.600 -0.080 0.000 0.984 336 E CA 1.391 57.757 56.400 -0.057 0.000 0.806 336 E CB -0.278 29.414 29.700 -0.012 0.000 0.750 336 E HN 0.373 nan 8.360 nan 0.000 0.458 337 K N 0.975 121.305 120.400 -0.116 0.000 2.067 337 K HA 0.206 4.527 4.320 0.002 0.000 0.203 337 K C 2.222 178.743 176.600 -0.131 0.000 1.048 337 K CA 0.601 56.834 56.287 -0.090 0.000 0.954 337 K CB -0.307 32.171 32.500 -0.037 0.000 0.737 337 K HN 0.127 nan 8.250 nan 0.000 0.444 338 I N 1.034 121.455 120.570 -0.249 0.000 2.208 338 I HA -0.341 3.830 4.170 0.002 0.000 0.245 338 I C 1.774 177.790 176.117 -0.168 0.000 1.097 338 I CA 1.308 62.484 61.300 -0.208 0.000 1.363 338 I CB -0.321 37.501 38.000 -0.296 0.000 1.051 338 I HN 0.317 nan 8.210 nan 0.000 0.413 339 N N 0.174 118.772 118.700 -0.169 0.000 2.104 339 N HA -0.177 4.564 4.740 0.002 0.000 0.190 339 N C 1.926 177.303 175.510 -0.222 0.000 1.024 339 N CA 1.587 54.517 53.050 -0.201 0.000 0.853 339 N CB 0.029 38.460 38.487 -0.094 0.000 1.008 339 N HN 0.259 nan 8.380 nan 0.000 0.424 340 S N 0.311 115.935 115.700 -0.126 0.000 2.370 340 S HA -0.115 4.356 4.470 0.002 0.000 0.226 340 S C 2.188 176.741 174.600 -0.079 0.000 1.033 340 S CA 1.045 59.195 58.200 -0.082 0.000 1.011 340 S CB -0.342 62.833 63.200 -0.042 0.000 0.852 340 S HN 0.137 nan 8.310 nan 0.000 0.457 341 V N 2.276 122.149 119.914 -0.068 0.000 2.255 341 V HA -0.126 3.995 4.120 0.002 0.000 0.243 341 V C 2.771 178.865 176.094 0.001 0.000 1.038 341 V CA 1.521 63.816 62.300 -0.010 0.000 1.008 341 V CB -1.538 30.303 31.823 0.031 0.000 0.645 341 V HN 0.529 nan 8.190 nan 0.000 0.449 342 A N 0.475 123.244 122.820 -0.085 0.000 1.903 342 A HA -0.278 4.043 4.320 0.002 0.000 0.219 342 A C 2.414 179.881 177.584 -0.194 0.000 1.191 342 A CA 2.888 54.865 52.037 -0.100 0.000 0.638 342 A CB -1.057 17.688 19.000 -0.424 0.000 0.823 342 A HN 0.668 nan 8.150 nan 0.000 0.451 343 A N -0.236 122.299 122.820 -0.475 0.000 1.933 343 A HA -0.214 4.106 4.320 0.002 0.000 0.218 343 A C 1.907 179.556 177.584 0.109 0.000 1.175 343 A CA 1.695 53.647 52.037 -0.140 0.000 0.628 343 A CB -0.830 18.098 19.000 -0.120 0.000 0.814 343 A HN 0.768 nan 8.150 nan 0.000 0.444 344 N N -0.286 118.447 118.700 0.054 0.000 2.216 344 N HA -0.078 4.663 4.740 0.002 0.000 0.183 344 N C 1.457 177.035 175.510 0.113 0.000 1.017 344 N CA 1.151 54.241 53.050 0.067 0.000 0.861 344 N CB -0.131 38.367 38.487 0.018 0.000 0.986 344 N HN 0.271 nan 8.380 nan 0.000 0.428 345 V N 0.526 120.555 119.914 0.192 0.000 2.626 345 V HA -0.214 3.907 4.120 0.002 0.000 0.252 345 V C 1.782 178.104 176.094 0.381 0.000 1.067 345 V CA 1.306 63.773 62.300 0.279 0.000 1.081 345 V CB -0.644 31.449 31.823 0.450 0.000 0.686 345 V HN 0.359 nan 8.190 nan 0.000 0.468 346 Y N 1.241 121.676 120.300 0.226 0.000 2.220 346 Y HA -0.114 4.437 4.550 0.002 0.000 0.291 346 Y C 2.442 178.413 175.900 0.119 0.000 1.129 346 Y CA 1.567 59.698 58.100 0.052 0.000 1.161 346 Y CB -0.118 38.315 38.460 -0.045 0.000 0.997 346 Y HN 0.127 nan 8.280 nan 0.000 0.522 347 K N -0.229 120.220 120.400 0.083 0.000 2.147 347 K HA -0.111 4.210 4.320 0.002 0.000 0.205 347 K C 2.229 178.800 176.600 -0.049 0.000 1.049 347 K CA 1.064 57.348 56.287 -0.005 0.000 0.936 347 K CB -0.260 32.278 32.500 0.064 0.000 0.722 347 K HN 0.375 nan 8.250 nan 0.000 0.446 348 A N 0.948 123.754 122.820 -0.024 0.000 1.968 348 A HA -0.063 4.258 4.320 0.002 0.000 0.217 348 A C 1.951 179.471 177.584 -0.107 0.000 1.169 348 A CA 0.811 52.819 52.037 -0.049 0.000 0.638 348 A CB -0.213 18.762 19.000 -0.041 0.000 0.812 348 A HN 0.132 nan 8.150 nan 0.000 0.446 349 L N -1.861 119.275 121.223 -0.144 0.000 2.270 349 L HA 0.190 4.531 4.340 0.002 0.000 0.210 349 L C -0.215 176.189 176.870 -0.776 0.000 1.104 349 L CA 1.406 56.026 54.840 -0.367 0.000 0.804 349 L CB -0.412 41.547 42.059 -0.166 0.000 0.937 349 L HN 0.401 nan 8.230 nan 0.000 0.450 350 F N 0.466 120.213 119.950 -0.339 0.000 2.622 350 F HA 0.300 4.828 4.527 0.002 0.000 0.338 350 F C -1.276 174.366 175.800 -0.265 0.000 1.334 350 F CA -1.331 56.456 58.000 -0.356 0.000 1.179 350 F CB 0.415 39.055 39.000 -0.599 0.000 1.471 350 F HN -0.106 nan 8.300 nan 0.000 0.576 351 P HA -0.217 nan 4.420 nan 0.000 0.218 351 P C 0.207 177.513 177.300 0.010 0.000 1.148 351 P CA 1.100 64.189 63.100 -0.018 0.000 0.822 351 P CB 0.254 31.948 31.700 -0.010 0.000 0.784 352 N N 1.298 120.018 118.700 0.032 0.000 2.475 352 N HA -0.022 4.719 4.740 0.002 0.000 0.267 352 N C 0.444 175.977 175.510 0.039 0.000 1.169 352 N CA 0.017 53.092 53.050 0.042 0.000 0.947 352 N CB 0.618 39.140 38.487 0.059 0.000 1.061 352 N HN -0.049 nan 8.380 nan 0.000 0.466 353 E N 0.000 120.218 120.200 0.031 0.000 2.725 353 E HA 0.000 4.351 4.350 0.002 0.000 0.291 353 E CA 0.000 56.418 56.400 0.030 0.000 0.976 353 E CB 0.000 29.715 29.700 0.025 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440