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 1pvg_1_B DATA FIRST_RESID 8 DATA SEQUENCE ASDKYQKISQ LEHILKRPDT YIGSVETQEQ LQWIYDEETD CXIEKNVTIV DATA SEQUENCE PGLFKIFDEI LVNAADNKVR DPSXKRIDVN IHAEEHTIEV KNDGKGIPIE DATA SEQUENCE IHNKENIYIP EXIFGHLLTS SNYDDDEKKV TGGRNGYGAK LCNIFSTEFI DATA SEQUENCE LETADLNVGQ KYVQKWENNX SICHPPKITS YKKGPSYTKV TFKPDLTRFG DATA SEQUENCE XKELDNDILG VXRRRVYDIN GSVRDINVYL NGKSLKIRNF KNYVELYLKS DATA SEQUENCE LEXXXXXXXX XXXXXXXXIP TILYERINNR WEVAFAVSDI SFQQISFVNS DATA SEQUENCE IATTXGGTHV NYITDQIVKK ISEILKKXXX XSVKSFQIKN NXFIFINCLI DATA SEQUENCE ENPAFTSQTK EQLTTRVKDF GSRCEIPLEY INKIXKTDLA TRXFEIAD 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.671 177.584 0.145 0.000 1.274 8 A CA 0.000 52.096 52.037 0.098 0.000 0.836 8 A CB 0.000 19.092 19.000 0.154 0.000 0.831 9 S N 0.971 116.738 115.700 0.111 0.000 2.370 9 S HA -0.162 4.303 4.470 -0.008 0.000 0.226 9 S C 1.456 176.111 174.600 0.093 0.000 1.033 9 S CA 1.691 59.964 58.200 0.122 0.000 1.011 9 S CB -0.316 62.927 63.200 0.071 0.000 0.852 9 S HN 0.629 nan 8.310 nan 0.000 0.457 10 D N 0.828 121.247 120.400 0.032 0.000 2.218 10 D HA -0.081 4.554 4.640 -0.008 0.000 0.204 10 D C 1.824 178.089 176.300 -0.059 0.000 0.976 10 D CA 0.826 54.824 54.000 -0.004 0.000 0.853 10 D CB -0.156 40.635 40.800 -0.015 0.000 0.939 10 D HN 0.348 nan 8.370 nan 0.000 0.481 11 K N -0.592 119.722 120.400 -0.144 0.000 2.097 11 K HA -0.121 4.194 4.320 -0.008 0.000 0.206 11 K C -0.028 176.276 176.600 -0.492 0.000 1.049 11 K CA 0.879 56.929 56.287 -0.395 0.000 0.933 11 K CB 0.152 32.249 32.500 -0.673 0.000 0.717 11 K HN 0.114 nan 8.250 nan 0.000 0.442 12 Y N 0.339 120.644 120.300 0.007 0.000 2.377 12 Y HA 0.370 4.915 4.550 -0.008 0.000 0.339 12 Y C -0.481 175.424 175.900 0.008 0.000 1.011 12 Y CA -0.951 57.154 58.100 0.008 0.000 1.093 12 Y CB 1.837 40.300 38.460 0.005 0.000 1.201 12 Y HN -0.130 nan 8.280 nan 0.000 0.455 13 Q N 2.129 122.019 119.800 0.150 0.000 2.375 13 Q HA 0.402 4.737 4.340 -0.008 0.000 0.271 13 Q C -1.280 174.768 176.000 0.080 0.000 1.074 13 Q CA -1.274 54.583 55.803 0.090 0.000 0.808 13 Q CB 3.220 31.992 28.738 0.057 0.000 1.327 13 Q HN 0.545 nan 8.270 nan 0.000 0.441 14 K N 3.296 123.731 120.400 0.058 0.000 2.185 14 K HA 0.575 4.890 4.320 -0.008 0.000 0.269 14 K C -0.858 175.764 176.600 0.037 0.000 0.987 14 K CA -0.398 55.913 56.287 0.041 0.000 0.865 14 K CB 0.752 33.269 32.500 0.029 0.000 1.090 14 K HN 0.633 nan 8.250 nan 0.000 0.450 15 I N 0.027 120.620 120.570 0.038 0.000 2.957 15 I HA 0.508 4.673 4.170 -0.008 0.000 0.310 15 I C -0.158 175.982 176.117 0.038 0.000 1.063 15 I CA -0.973 60.353 61.300 0.043 0.000 1.033 15 I CB 2.062 40.103 38.000 0.068 0.000 1.230 15 I HN 0.631 nan 8.210 nan 0.000 0.447 16 S N 2.473 118.194 115.700 0.035 0.000 2.617 16 S HA 0.218 4.683 4.470 -0.008 0.000 0.269 16 S C 0.741 175.373 174.600 0.053 0.000 1.292 16 S CA -0.364 57.855 58.200 0.031 0.000 1.010 16 S CB 1.597 64.804 63.200 0.012 0.000 0.944 16 S HN 0.867 nan 8.310 nan 0.000 0.536 17 Q N 0.192 120.023 119.800 0.052 0.000 2.096 17 Q HA -0.153 4.182 4.340 -0.008 0.000 0.208 17 Q C 1.963 177.977 176.000 0.023 0.000 0.993 17 Q CA 2.004 57.852 55.803 0.077 0.000 0.862 17 Q CB -0.495 28.290 28.738 0.079 0.000 0.915 17 Q HN 0.778 nan 8.270 nan 0.000 0.416 18 L N 0.212 121.421 121.223 -0.024 0.000 2.056 18 L HA -0.199 4.136 4.340 -0.008 0.000 0.207 18 L C 2.220 179.031 176.870 -0.099 0.000 1.078 18 L CA 1.204 55.988 54.840 -0.093 0.000 0.749 18 L CB -0.320 41.682 42.059 -0.094 0.000 0.901 18 L HN 0.238 nan 8.230 nan 0.000 0.433 19 E N -1.098 119.079 120.200 -0.037 0.000 2.110 19 E HA -0.271 4.074 4.350 -0.008 0.000 0.193 19 E C 2.054 178.662 176.600 0.013 0.000 0.988 19 E CA 1.039 57.426 56.400 -0.022 0.000 0.804 19 E CB -0.196 29.510 29.700 0.009 0.000 0.745 19 E HN 0.526 nan 8.360 nan 0.000 0.458 20 H N 0.660 119.714 119.070 -0.027 0.000 2.423 20 H HA -0.043 4.508 4.556 -0.008 0.000 0.297 20 H C 2.103 177.448 175.328 0.028 0.000 1.075 20 H CA 0.960 57.028 56.048 0.032 0.000 1.342 20 H CB 0.159 29.976 29.762 0.092 0.000 1.395 20 H HN 0.134 nan 8.280 nan 0.000 0.530 21 I N 0.601 121.035 120.570 -0.226 0.000 2.179 21 I HA -0.305 3.860 4.170 -0.008 0.000 0.242 21 I C 2.535 178.555 176.117 -0.161 0.000 1.088 21 I CA 0.930 61.974 61.300 -0.425 0.000 1.357 21 I CB -0.174 37.463 38.000 -0.605 0.000 1.051 21 I HN 0.202 nan 8.210 nan 0.000 0.409 22 L N 0.387 121.486 121.223 -0.207 0.000 2.093 22 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 22 L C 2.612 179.447 176.870 -0.059 0.000 1.085 22 L CA 1.296 56.024 54.840 -0.185 0.000 0.755 22 L CB -0.512 41.401 42.059 -0.244 0.000 0.904 22 L HN 0.201 nan 8.230 nan 0.000 0.435 23 K N 0.456 120.816 120.400 -0.068 0.000 2.025 23 K HA -0.074 4.241 4.320 -0.008 0.000 0.207 23 K C 0.603 177.179 176.600 -0.039 0.000 1.049 23 K CA 1.083 57.347 56.287 -0.037 0.000 0.933 23 K CB 0.287 32.781 32.500 -0.011 0.000 0.714 23 K HN 0.136 nan 8.250 nan 0.000 0.438 24 R N 0.541 120.967 120.500 -0.124 0.000 2.724 24 R HA 0.184 4.519 4.340 -0.008 0.000 0.284 24 R C -2.403 173.909 176.300 0.021 0.000 1.481 24 R CA -1.426 54.607 56.100 -0.110 0.000 1.652 24 R CB 1.340 31.484 30.300 -0.261 0.000 1.175 24 R HN 0.162 nan 8.270 nan 0.000 0.613 25 P HA -0.085 nan 4.420 nan 0.000 0.222 25 P C 0.257 177.647 177.300 0.150 0.000 1.147 25 P CA 0.991 64.228 63.100 0.229 0.000 0.790 25 P CB 0.381 32.183 31.700 0.171 0.000 0.780 26 D N -0.780 119.656 120.400 0.060 0.000 2.116 26 D HA -0.166 4.469 4.640 -0.008 0.000 0.193 26 D C 1.921 178.191 176.300 -0.050 0.000 0.998 26 D CA 2.146 56.149 54.000 0.005 0.000 0.836 26 D CB -0.813 39.986 40.800 -0.001 0.000 0.951 26 D HN 0.255 nan 8.370 nan 0.000 0.449 27 T N -2.446 112.023 114.554 -0.143 0.000 3.085 27 T HA -0.088 4.257 4.350 -0.008 0.000 0.263 27 T C 1.485 175.951 174.700 -0.390 0.000 1.127 27 T CA 0.629 62.559 62.100 -0.285 0.000 1.103 27 T CB -0.342 68.304 68.868 -0.370 0.000 0.921 27 T HN 0.209 nan 8.240 nan 0.000 0.510 28 Y N 1.585 121.827 120.300 -0.096 0.000 2.301 28 Y HA 0.395 4.940 4.550 -0.008 0.000 0.295 28 Y C 2.195 178.022 175.900 -0.121 0.000 1.126 28 Y CA 0.251 58.267 58.100 -0.141 0.000 1.154 28 Y CB 0.073 38.457 38.460 -0.126 0.000 1.075 28 Y HN 0.335 nan 8.280 nan 0.000 0.534 29 I N -3.554 117.040 120.570 0.040 0.000 4.338 29 I HA 0.710 4.875 4.170 -0.008 0.000 0.329 29 I C 0.792 176.869 176.117 -0.066 0.000 1.378 29 I CA 0.208 61.471 61.300 -0.062 0.000 1.170 29 I CB 0.629 38.512 38.000 -0.196 0.000 1.206 29 I HN 0.163 nan 8.210 nan 0.000 0.432 30 G N 1.676 110.453 108.800 -0.039 0.000 2.660 30 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.247 30 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.247 30 G C -0.457 174.442 174.900 -0.002 0.000 1.328 30 G CA -0.160 44.927 45.100 -0.022 0.000 0.884 30 G HN 0.433 nan 8.290 nan 0.000 0.531 31 S N -1.054 114.656 115.700 0.017 0.000 2.549 31 S HA 0.340 4.805 4.470 -0.008 0.000 0.286 31 S C 1.612 176.255 174.600 0.072 0.000 1.314 31 S CA 0.496 58.720 58.200 0.039 0.000 1.062 31 S CB 0.837 64.060 63.200 0.038 0.000 0.865 31 S HN 2.035 nan 8.310 nan 0.000 0.498 32 V N 1.755 121.733 119.914 0.107 0.000 3.421 32 V HA 0.470 4.585 4.120 -0.008 0.000 0.316 32 V C 0.230 176.423 176.094 0.165 0.000 1.347 32 V CA -0.232 62.194 62.300 0.209 0.000 1.183 32 V CB -0.678 31.270 31.823 0.209 0.000 1.092 32 V HN 0.663 nan 8.190 nan 0.000 0.433 33 E N 1.616 121.877 120.200 0.101 0.000 2.222 33 E HA 0.392 4.737 4.350 -0.008 0.000 0.267 33 E C 0.127 176.764 176.600 0.063 0.000 0.963 33 E CA -0.051 56.395 56.400 0.077 0.000 0.837 33 E CB 1.826 31.558 29.700 0.052 0.000 1.183 33 E HN 0.489 nan 8.360 nan 0.000 0.403 34 T N 0.405 114.989 114.554 0.051 0.000 2.916 34 T HA 0.145 4.490 4.350 -0.008 0.000 0.303 34 T C 0.028 174.743 174.700 0.024 0.000 1.025 34 T CA -0.627 61.493 62.100 0.034 0.000 1.142 34 T CB 0.593 69.477 68.868 0.026 0.000 0.947 34 T HN 0.156 nan 8.240 nan 0.000 0.544 35 Q N 2.252 122.063 119.800 0.018 0.000 2.353 35 Q HA 0.342 4.677 4.340 -0.008 0.000 0.268 35 Q C -0.615 175.388 176.000 0.004 0.000 1.045 35 Q CA -0.572 55.240 55.803 0.015 0.000 0.811 35 Q CB 2.390 31.142 28.738 0.023 0.000 1.305 35 Q HN 0.792 nan 8.270 nan 0.000 0.447 36 E N 2.180 122.379 120.200 -0.001 0.000 2.180 36 E HA 0.206 4.551 4.350 -0.008 0.000 0.283 36 E C -0.561 176.031 176.600 -0.013 0.000 1.061 36 E CA 0.008 56.401 56.400 -0.012 0.000 0.861 36 E CB 0.878 30.569 29.700 -0.014 0.000 1.056 36 E HN 0.270 nan 8.360 nan 0.000 0.407 37 Q N 2.019 121.806 119.800 -0.021 0.000 2.397 37 Q HA 0.358 4.693 4.340 -0.008 0.000 0.275 37 Q C -1.243 174.729 176.000 -0.047 0.000 1.090 37 Q CA -1.190 54.601 55.803 -0.020 0.000 0.809 37 Q CB 2.339 31.079 28.738 0.004 0.000 1.362 37 Q HN 0.310 nan 8.270 nan 0.000 0.431 38 L N 2.659 123.845 121.223 -0.062 0.000 2.278 38 L HA 0.259 4.594 4.340 -0.008 0.000 0.287 38 L C -0.945 175.855 176.870 -0.116 0.000 1.072 38 L CA 0.574 55.344 54.840 -0.117 0.000 0.819 38 L CB 0.592 42.564 42.059 -0.145 0.000 1.176 38 L HN 0.483 nan 8.230 nan 0.000 0.435 39 Q N 3.767 123.485 119.800 -0.136 0.000 2.397 39 Q HA 0.260 4.595 4.340 -0.008 0.000 0.275 39 Q C -1.555 174.389 176.000 -0.093 0.000 1.090 39 Q CA -0.478 55.299 55.803 -0.042 0.000 0.809 39 Q CB 1.806 30.554 28.738 0.018 0.000 1.362 39 Q HN 0.592 nan 8.270 nan 0.000 0.431 40 W N 3.605 124.983 121.300 0.130 0.000 2.287 40 W HA 0.439 5.094 4.660 -0.009 0.000 0.313 40 W C 0.599 177.166 176.519 0.080 0.000 1.267 40 W CA -0.274 57.151 57.345 0.132 0.000 1.201 40 W CB 0.392 30.023 29.460 0.286 0.000 1.196 40 W HN 0.421 nan 8.180 nan 0.000 0.536 41 I N 0.499 121.206 120.570 0.228 0.000 2.828 41 I HA 0.484 4.649 4.170 -0.008 0.000 0.302 41 I C -1.501 174.654 176.117 0.064 0.000 1.101 41 I CA -1.677 59.701 61.300 0.130 0.000 1.031 41 I CB 1.928 39.955 38.000 0.044 0.000 1.231 41 I HN 0.348 nan 8.210 nan 0.000 0.427 42 Y N 2.723 122.949 120.300 -0.124 0.000 2.365 42 Y HA 0.335 4.880 4.550 -0.008 0.000 0.340 42 Y C -0.363 175.423 175.900 -0.190 0.000 1.016 42 Y CA -0.074 57.850 58.100 -0.292 0.000 1.196 42 Y CB 0.847 38.890 38.460 -0.695 0.000 1.167 42 Y HN 0.718 nan 8.280 nan 0.000 0.509 43 D N 4.893 124.927 120.400 -0.610 0.000 2.347 43 D HA 0.213 4.848 4.640 -0.008 0.000 0.235 43 D C 1.027 177.024 176.300 -0.504 0.000 1.149 43 D CA 0.588 54.344 54.000 -0.405 0.000 0.850 43 D CB 1.166 41.789 40.800 -0.296 0.000 1.061 43 D HN 0.830 nan 8.370 nan 0.000 0.487 44 E N 2.816 122.914 120.200 -0.169 0.000 2.204 44 E HA -0.133 4.213 4.350 -0.008 0.000 0.194 44 E C 1.796 178.369 176.600 -0.046 0.000 0.989 44 E CA 1.711 58.111 56.400 0.001 0.000 0.824 44 E CB -1.040 28.733 29.700 0.121 0.000 0.756 44 E HN 0.715 nan 8.360 nan 0.000 0.477 45 E N -0.622 119.530 120.200 -0.080 0.000 2.158 45 E HA 0.121 4.466 4.350 -0.008 0.000 0.191 45 E C 2.246 178.794 176.600 -0.087 0.000 0.982 45 E CA 1.724 58.086 56.400 -0.062 0.000 0.823 45 E CB -0.988 28.680 29.700 -0.053 0.000 0.766 45 E HN 0.754 nan 8.360 nan 0.000 0.468 46 T N -1.794 112.671 114.554 -0.149 0.000 3.054 46 T HA 0.408 4.753 4.350 -0.008 0.000 0.255 46 T C 1.351 175.930 174.700 -0.203 0.000 1.035 46 T CA 1.486 63.495 62.100 -0.153 0.000 0.941 46 T CB -0.575 68.201 68.868 -0.153 0.000 1.026 46 T HN 1.145 nan 8.240 nan 0.000 0.533 47 D N -0.260 119.968 120.400 -0.287 0.000 2.723 47 D HA 0.051 4.686 4.640 -0.008 0.000 0.236 47 D C 0.968 177.013 176.300 -0.424 0.000 1.138 47 D CA 1.348 55.176 54.000 -0.287 0.000 0.676 47 D CB -2.422 38.364 40.800 -0.023 0.000 1.069 47 D HN 1.762 nan 8.370 nan 0.000 0.430 51 E N 5.905 125.858 120.200 -0.412 0.000 2.259 51 E HA 0.327 4.672 4.350 -0.008 0.000 0.281 51 E C -0.912 175.474 176.600 -0.356 0.000 1.037 51 E CA -0.210 55.749 56.400 -0.735 0.000 0.854 51 E CB 1.264 30.282 29.700 -1.136 0.000 1.051 51 E HN 0.285 nan 8.360 nan 0.000 0.409 52 K N 3.382 123.616 120.400 -0.276 0.000 2.464 52 K HA 0.286 4.601 4.320 -0.008 0.000 0.253 52 K C -1.093 175.420 176.600 -0.145 0.000 0.933 52 K CA -0.911 55.276 56.287 -0.167 0.000 0.801 52 K CB 1.231 33.664 32.500 -0.113 0.000 1.271 52 K HN 0.476 nan 8.250 nan 0.000 0.430 53 N N 2.645 121.278 118.700 -0.113 0.000 2.405 53 N HA 0.100 4.835 4.740 -0.008 0.000 0.260 53 N C -0.301 175.166 175.510 -0.070 0.000 1.152 53 N CA 0.033 53.031 53.050 -0.087 0.000 0.948 53 N CB 0.915 39.359 38.487 -0.072 0.000 1.111 53 N HN 0.352 nan 8.380 nan 0.000 0.485 54 V N 0.092 119.967 119.914 -0.065 0.000 3.046 54 V HA 0.693 4.808 4.120 -0.008 0.000 0.316 54 V C 0.139 176.207 176.094 -0.044 0.000 1.104 54 V CA -0.716 61.550 62.300 -0.057 0.000 1.006 54 V CB 2.022 33.804 31.823 -0.068 0.000 1.058 54 V HN 0.394 nan 8.190 nan 0.000 0.440 55 T N 4.298 118.828 114.554 -0.039 0.000 2.791 55 T HA 0.780 5.125 4.350 -0.008 0.000 0.288 55 T C -0.339 174.341 174.700 -0.034 0.000 0.999 55 T CA -0.065 62.019 62.100 -0.028 0.000 0.952 55 T CB 0.643 69.501 68.868 -0.018 0.000 0.938 55 T HN 1.006 nan 8.240 nan 0.000 0.444 56 I N -0.614 119.938 120.570 -0.030 0.000 3.074 56 I HA 0.818 4.983 4.170 -0.008 0.000 0.310 56 I C -1.064 175.044 176.117 -0.014 0.000 1.153 56 I CA -1.544 59.731 61.300 -0.042 0.000 0.993 56 I CB 1.976 39.925 38.000 -0.084 0.000 1.237 56 I HN 0.192 nan 8.210 nan 0.000 0.443 57 V N 4.166 124.063 119.914 -0.030 0.000 2.318 57 V HA 0.278 4.393 4.120 -0.008 0.000 0.271 57 V C -1.598 174.474 176.094 -0.037 0.000 1.030 57 V CA -1.193 61.094 62.300 -0.022 0.000 0.844 57 V CB 0.703 32.509 31.823 -0.029 0.000 1.015 57 V HN 0.718 nan 8.190 nan 0.000 0.460 58 P HA -0.158 nan 4.420 nan 0.000 0.216 58 P C 1.729 179.026 177.300 -0.006 0.000 1.154 58 P CA 1.738 64.879 63.100 0.067 0.000 0.865 58 P CB 0.215 31.946 31.700 0.052 0.000 0.789 59 G N -0.375 108.377 108.800 -0.079 0.000 2.442 59 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.219 59 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.219 59 G C 1.459 176.128 174.900 -0.386 0.000 1.141 59 G CA 0.602 45.611 45.100 -0.152 0.000 0.763 59 G HN 0.237 nan 8.290 nan 0.000 0.554 60 L N -0.516 120.243 121.223 -0.773 0.000 2.027 60 L HA 0.170 4.505 4.340 -0.008 0.000 0.206 60 L C 2.369 179.182 176.870 -0.096 0.000 1.074 60 L CA 1.374 55.714 54.840 -0.833 0.000 0.745 60 L CB -0.692 40.804 42.059 -0.937 0.000 0.898 60 L HN 0.158 nan 8.230 nan 0.000 0.433 61 F N 0.871 120.729 119.950 -0.155 0.000 2.126 61 F HA -0.226 4.296 4.527 -0.009 0.000 0.299 61 F C 2.470 178.333 175.800 0.105 0.000 1.096 61 F CA 2.015 60.039 58.000 0.040 0.000 1.255 61 F CB -0.569 38.452 39.000 0.034 0.000 0.997 61 F HN 0.190 nan 8.300 nan 0.000 0.479 62 K N 1.263 121.668 120.400 0.009 0.000 2.057 62 K HA -0.114 4.201 4.320 -0.008 0.000 0.206 62 K C 2.071 178.640 176.600 -0.053 0.000 1.050 62 K CA 1.923 58.138 56.287 -0.119 0.000 0.935 62 K CB -0.949 31.478 32.500 -0.121 0.000 0.715 62 K HN 0.503 nan 8.250 nan 0.000 0.439 63 I N -1.669 118.902 120.570 0.003 0.000 2.361 63 I HA -0.121 4.044 4.170 -0.008 0.000 0.251 63 I C 2.108 178.248 176.117 0.037 0.000 1.133 63 I CA 1.217 62.522 61.300 0.009 0.000 1.413 63 I CB -0.494 37.544 38.000 0.063 0.000 1.073 63 I HN 0.021 nan 8.210 nan 0.000 0.424 64 F N 2.785 122.785 119.950 0.084 0.000 2.084 64 F HA -0.184 4.337 4.527 -0.009 0.000 0.296 64 F C 2.074 177.934 175.800 0.101 0.000 1.111 64 F CA 2.017 60.161 58.000 0.239 0.000 1.224 64 F CB -0.682 38.541 39.000 0.372 0.000 0.991 64 F HN 0.195 nan 8.300 nan 0.000 0.471 65 D N -0.014 120.297 120.400 -0.149 0.000 2.158 65 D HA -0.212 4.423 4.640 -0.008 0.000 0.197 65 D C 2.011 178.160 176.300 -0.251 0.000 0.995 65 D CA 1.649 55.450 54.000 -0.331 0.000 0.846 65 D CB -0.161 40.424 40.800 -0.359 0.000 0.941 65 D HN 0.341 nan 8.370 nan 0.000 0.456 66 E N -0.079 120.022 120.200 -0.165 0.000 2.085 66 E HA -0.150 4.195 4.350 -0.008 0.000 0.194 66 E C 2.258 178.797 176.600 -0.100 0.000 0.994 66 E CA 0.622 56.949 56.400 -0.122 0.000 0.801 66 E CB -0.140 29.510 29.700 -0.083 0.000 0.743 66 E HN 0.459 nan 8.360 nan 0.000 0.453 67 I N 1.007 121.521 120.570 -0.093 0.000 2.353 67 I HA -0.179 3.986 4.170 -0.008 0.000 0.248 67 I C 2.565 178.638 176.117 -0.073 0.000 1.119 67 I CA 0.676 61.968 61.300 -0.014 0.000 1.417 67 I CB -1.173 36.875 38.000 0.080 0.000 1.078 67 I HN 0.091 nan 8.210 nan 0.000 0.421 68 L N 0.179 121.262 121.223 -0.235 0.000 1.989 68 L HA -0.225 4.110 4.340 -0.008 0.000 0.211 68 L C 2.659 179.438 176.870 -0.153 0.000 1.071 68 L CA 1.370 56.054 54.840 -0.260 0.000 0.749 68 L CB -0.454 41.321 42.059 -0.473 0.000 0.890 68 L HN 0.055 nan 8.230 nan 0.000 0.431 69 V N -0.058 119.765 119.914 -0.153 0.000 2.515 69 V HA -0.249 3.866 4.120 -0.008 0.000 0.250 69 V C 2.176 178.223 176.094 -0.079 0.000 1.058 69 V CA 1.516 63.748 62.300 -0.113 0.000 1.064 69 V CB -0.719 31.030 31.823 -0.123 0.000 0.675 69 V HN 0.483 nan 8.190 nan 0.000 0.461 70 N N 0.738 119.401 118.700 -0.061 0.000 2.104 70 N HA -0.147 4.588 4.740 -0.008 0.000 0.190 70 N C 1.885 177.393 175.510 -0.004 0.000 1.024 70 N CA 1.729 54.763 53.050 -0.027 0.000 0.853 70 N CB -0.473 38.022 38.487 0.014 0.000 1.008 70 N HN 0.506 nan 8.380 nan 0.000 0.424 71 A N 0.770 123.588 122.820 -0.003 0.000 1.873 71 A HA 0.072 4.387 4.320 -0.008 0.000 0.215 71 A C 2.343 179.919 177.584 -0.013 0.000 1.186 71 A CA 1.852 53.894 52.037 0.009 0.000 0.616 71 A CB -0.862 18.144 19.000 0.011 0.000 0.823 71 A HN 0.305 nan 8.150 nan 0.000 0.442 72 A N -0.058 122.738 122.820 -0.040 0.000 1.933 72 A HA -0.177 4.138 4.320 -0.008 0.000 0.218 72 A C 1.717 179.273 177.584 -0.046 0.000 1.175 72 A CA 1.862 53.868 52.037 -0.052 0.000 0.628 72 A CB -0.565 18.389 19.000 -0.078 0.000 0.814 72 A HN 0.449 nan 8.150 nan 0.000 0.444 73 D N -0.265 120.109 120.400 -0.044 0.000 2.178 73 D HA -0.144 4.491 4.640 -0.008 0.000 0.201 73 D C 1.702 177.986 176.300 -0.028 0.000 0.980 73 D CA 0.866 54.841 54.000 -0.041 0.000 0.842 73 D CB -0.454 40.318 40.800 -0.047 0.000 0.948 73 D HN 0.564 nan 8.370 nan 0.000 0.472 74 N N 0.541 119.232 118.700 -0.014 0.000 2.453 74 N HA -0.168 4.567 4.740 -0.008 0.000 0.183 74 N C 1.598 177.106 175.510 -0.004 0.000 1.041 74 N CA 0.593 53.641 53.050 -0.002 0.000 0.900 74 N CB 0.176 38.673 38.487 0.017 0.000 0.961 74 N HN -0.042 nan 8.380 nan 0.000 0.443 75 K N 0.688 121.081 120.400 -0.012 0.000 2.155 75 K HA 0.023 4.338 4.320 -0.008 0.000 0.203 75 K C 1.781 178.370 176.600 -0.018 0.000 1.052 75 K CA 0.702 56.981 56.287 -0.013 0.000 0.948 75 K CB -0.237 32.250 32.500 -0.021 0.000 0.728 75 K HN -0.082 nan 8.250 nan 0.000 0.448 76 V N 1.151 121.050 119.914 -0.025 0.000 2.358 76 V HA -0.173 3.942 4.120 -0.008 0.000 0.246 76 V C 2.585 178.667 176.094 -0.019 0.000 1.047 76 V CA 2.147 64.431 62.300 -0.026 0.000 1.035 76 V CB -0.548 31.254 31.823 -0.034 0.000 0.658 76 V HN 0.417 nan 8.190 nan 0.000 0.452 77 R N 0.298 120.788 120.500 -0.017 0.000 2.092 77 R HA -0.121 4.214 4.340 -0.008 0.000 0.231 77 R C 0.483 176.779 176.300 -0.006 0.000 1.119 77 R CA 1.802 57.894 56.100 -0.013 0.000 0.970 77 R CB 0.047 30.339 30.300 -0.014 0.000 0.864 77 R HN 0.498 nan 8.270 nan 0.000 0.440 78 D N -0.471 119.927 120.400 -0.002 0.000 2.375 78 D HA 0.236 4.871 4.640 -0.008 0.000 0.259 78 D C -2.171 174.131 176.300 0.004 0.000 1.235 78 D CA -2.472 51.530 54.000 0.003 0.000 0.924 78 D CB 1.897 42.702 40.800 0.009 0.000 1.143 78 D HN -0.069 nan 8.370 nan 0.000 0.529 79 P HA -0.076 nan 4.420 nan 0.000 0.226 79 P C 0.380 177.684 177.300 0.007 0.000 1.146 79 P CA 0.675 63.776 63.100 0.001 0.000 0.773 79 P CB 0.135 31.835 31.700 0.000 0.000 0.772 83 R N 0.467 121.005 120.500 0.064 0.000 2.626 83 R HA 0.574 4.909 4.340 -0.008 0.000 0.274 83 R C -1.342 175.006 176.300 0.080 0.000 1.031 83 R CA -0.617 55.545 56.100 0.102 0.000 0.898 83 R CB 1.272 31.668 30.300 0.160 0.000 1.222 83 R HN -0.088 nan 8.270 nan 0.000 0.455 84 I N 2.366 122.993 120.570 0.096 0.000 2.404 84 I HA 0.285 4.450 4.170 -0.008 0.000 0.293 84 I C -0.974 175.213 176.117 0.117 0.000 0.992 84 I CA -0.796 60.549 61.300 0.075 0.000 1.149 84 I CB 2.153 40.174 38.000 0.035 0.000 1.315 84 I HN 0.659 nan 8.210 nan 0.000 0.446 85 D N 5.516 125.961 120.400 0.074 0.000 2.344 85 D HA 0.443 5.078 4.640 -0.008 0.000 0.239 85 D C -0.934 175.407 176.300 0.068 0.000 1.064 85 D CA -0.205 53.836 54.000 0.069 0.000 0.829 85 D CB 2.226 43.016 40.800 -0.017 0.000 1.129 85 D HN 0.031 nan 8.370 nan 0.000 0.506 86 V N 3.474 123.437 119.914 0.082 0.000 2.417 86 V HA 0.430 4.545 4.120 -0.008 0.000 0.291 86 V C -0.483 175.627 176.094 0.025 0.000 1.024 86 V CA -0.829 61.531 62.300 0.101 0.000 0.861 86 V CB 1.457 33.390 31.823 0.184 0.000 0.985 86 V HN 0.521 nan 8.190 nan 0.000 0.436 87 N N 5.102 123.776 118.700 -0.044 0.000 2.491 87 N HA 0.543 5.278 4.740 -0.008 0.000 0.274 87 N C -1.002 174.287 175.510 -0.368 0.000 1.023 87 N CA -0.274 52.647 53.050 -0.215 0.000 0.902 87 N CB 2.498 40.836 38.487 -0.249 0.000 1.267 87 N HN 0.540 nan 8.380 nan 0.000 0.503 88 I N 2.909 123.270 120.570 -0.349 0.000 2.328 88 I HA 0.145 4.310 4.170 -0.008 0.000 0.287 88 I C -0.050 175.861 176.117 -0.343 0.000 1.012 88 I CA -0.573 60.530 61.300 -0.328 0.000 1.195 88 I CB 0.630 38.494 38.000 -0.228 0.000 1.350 88 I HN 0.246 nan 8.210 nan 0.000 0.464 89 H N 6.685 125.700 119.070 -0.091 0.000 2.821 89 H HA 0.301 4.853 4.556 -0.007 0.000 0.262 89 H C 0.966 176.250 175.328 -0.074 0.000 1.402 89 H CA -0.266 55.735 56.048 -0.078 0.000 1.293 89 H CB 0.967 30.675 29.762 -0.089 0.000 1.533 89 H HN 0.799 nan 8.280 nan 0.000 0.528 90 A N 3.451 126.290 122.820 0.031 0.000 1.873 90 A HA -0.262 4.053 4.320 -0.008 0.000 0.218 90 A C 2.065 179.675 177.584 0.043 0.000 1.193 90 A CA 1.727 53.775 52.037 0.018 0.000 0.629 90 A CB -0.010 18.993 19.000 0.005 0.000 0.826 90 A HN 0.533 nan 8.150 nan 0.000 0.447 91 E N 0.937 121.159 120.200 0.036 0.000 2.118 91 E HA -0.169 4.176 4.350 -0.008 0.000 0.195 91 E C 1.310 177.913 176.600 0.004 0.000 0.992 91 E CA 1.444 57.861 56.400 0.028 0.000 0.804 91 E CB -0.283 29.423 29.700 0.011 0.000 0.741 91 E HN 0.720 nan 8.360 nan 0.000 0.458 92 E N 1.276 121.439 120.200 -0.062 0.000 2.444 92 E HA -0.021 4.324 4.350 -0.008 0.000 0.191 92 E C -0.211 176.061 176.600 -0.547 0.000 1.041 92 E CA 0.298 56.549 56.400 -0.249 0.000 0.883 92 E CB -0.670 28.903 29.700 -0.212 0.000 1.024 92 E HN 0.596 nan 8.360 nan 0.000 0.470 93 H N -0.196 118.886 119.070 0.021 0.000 2.484 93 H HA -0.141 4.411 4.556 -0.007 0.000 0.321 93 H C -1.035 174.279 175.328 -0.023 0.000 1.065 93 H CA 0.981 57.033 56.048 0.007 0.000 1.118 93 H CB -2.836 26.950 29.762 0.039 0.000 1.511 93 H HN -0.133 nan 8.280 nan 0.000 0.403 94 T N 1.921 116.432 114.554 -0.072 0.000 2.807 94 T HA 0.696 5.041 4.350 -0.008 0.000 0.279 94 T C 0.789 175.384 174.700 -0.174 0.000 0.993 94 T CA -0.641 61.399 62.100 -0.100 0.000 0.970 94 T CB 1.890 70.736 68.868 -0.038 0.000 0.950 94 T HN 0.336 nan 8.240 nan 0.000 0.441 95 I N 2.359 122.686 120.570 -0.406 0.000 2.436 95 I HA 0.418 4.583 4.170 -0.008 0.000 0.289 95 I C 0.000 175.943 176.117 -0.290 0.000 1.010 95 I CA -0.682 60.339 61.300 -0.465 0.000 1.098 95 I CB 2.021 39.553 38.000 -0.781 0.000 1.266 95 I HN 0.539 nan 8.210 nan 0.000 0.434 96 E N 6.140 126.281 120.200 -0.098 0.000 2.187 96 E HA 0.621 4.966 4.350 -0.008 0.000 0.268 96 E C -1.775 174.884 176.600 0.098 0.000 0.896 96 E CA -0.623 55.785 56.400 0.014 0.000 0.766 96 E CB 2.234 31.937 29.700 0.005 0.000 1.142 96 E HN 0.365 nan 8.360 nan 0.000 0.408 97 V N 4.974 124.976 119.914 0.147 0.000 2.483 97 V HA 0.399 4.514 4.120 -0.008 0.000 0.297 97 V C -0.367 175.788 176.094 0.101 0.000 1.027 97 V CA -0.787 61.600 62.300 0.145 0.000 0.855 97 V CB 1.653 33.587 31.823 0.185 0.000 0.995 97 V HN 0.585 nan 8.190 nan 0.000 0.424 98 K N 5.057 125.502 120.400 0.076 0.000 2.324 98 K HA 0.598 4.913 4.320 -0.008 0.000 0.253 98 K C -1.003 175.639 176.600 0.069 0.000 0.932 98 K CA -0.621 55.709 56.287 0.072 0.000 0.799 98 K CB 1.696 34.209 32.500 0.023 0.000 1.154 98 K HN 0.942 nan 8.250 nan 0.000 0.425 99 N N 2.156 120.912 118.700 0.093 0.000 2.262 99 N HA 0.213 4.948 4.740 -0.008 0.000 0.295 99 N C -1.260 174.315 175.510 0.108 0.000 1.161 99 N CA -0.656 52.442 53.050 0.080 0.000 0.767 99 N CB 2.021 40.548 38.487 0.066 0.000 1.499 99 N HN 0.605 nan 8.380 nan 0.000 0.476 100 D N 0.091 120.542 120.400 0.084 0.000 2.530 100 D HA 0.565 5.200 4.640 -0.008 0.000 0.282 100 D C 0.983 177.328 176.300 0.075 0.000 1.204 100 D CA 0.389 54.450 54.000 0.100 0.000 1.093 100 D CB -0.165 40.679 40.800 0.074 0.000 1.154 100 D HN 0.869 nan 8.370 nan 0.000 0.593 101 G N -0.602 108.238 108.800 0.067 0.000 2.750 101 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.228 101 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.228 101 G C -0.630 174.295 174.900 0.042 0.000 1.367 101 G CA -0.118 45.011 45.100 0.047 0.000 0.871 101 G HN 0.731 nan 8.290 nan 0.000 0.560 102 K N 0.764 121.179 120.400 0.025 0.000 2.484 102 K HA 0.371 4.686 4.320 -0.008 0.000 0.280 102 K C 1.303 177.902 176.600 -0.002 0.000 1.013 102 K CA 0.589 56.882 56.287 0.010 0.000 1.029 102 K CB 0.406 32.910 32.500 0.006 0.000 0.902 102 K HN 0.894 nan 8.250 nan 0.000 0.481 103 G N 2.434 111.212 108.800 -0.037 0.000 2.494 103 G HA2 0.267 4.222 3.960 -0.008 0.000 0.270 103 G HA3 0.267 4.222 3.960 -0.008 0.000 0.270 103 G C -0.107 174.766 174.900 -0.044 0.000 1.423 103 G CA -0.777 44.279 45.100 -0.073 0.000 1.055 103 G HN 0.457 nan 8.290 nan 0.000 0.536 104 I N 1.175 121.711 120.570 -0.056 0.000 2.371 104 I HA 0.215 4.380 4.170 -0.008 0.000 0.290 104 I C -2.169 173.906 176.117 -0.070 0.000 1.028 104 I CA -2.254 59.032 61.300 -0.024 0.000 1.345 104 I CB 0.740 38.757 38.000 0.027 0.000 1.407 104 I HN 0.095 nan 8.210 nan 0.000 0.501 105 P HA 0.051 nan 4.420 nan 0.000 0.258 105 P C -0.008 177.269 177.300 -0.039 0.000 1.172 105 P CA 0.374 63.458 63.100 -0.027 0.000 0.762 105 P CB 0.181 31.881 31.700 -0.001 0.000 0.764 106 I N 4.327 124.877 120.570 -0.035 0.000 2.227 106 I HA 0.128 4.293 4.170 -0.008 0.000 0.297 106 I C 0.802 177.031 176.117 0.186 0.000 1.173 106 I CA 0.550 61.854 61.300 0.006 0.000 1.356 106 I CB -0.469 37.521 38.000 -0.016 0.000 1.485 106 I HN 0.288 nan 8.210 nan 0.000 0.604 107 E N 4.167 124.501 120.200 0.223 0.000 2.356 107 E HA 0.501 4.846 4.350 -0.008 0.000 0.275 107 E C -0.866 175.729 176.600 -0.009 0.000 0.904 107 E CA -0.915 55.557 56.400 0.119 0.000 0.757 107 E CB 2.874 32.593 29.700 0.032 0.000 1.232 107 E HN 0.274 nan 8.360 nan 0.000 0.442 108 I N 2.482 122.898 120.570 -0.256 0.000 2.471 108 I HA 0.030 4.195 4.170 -0.008 0.000 0.286 108 I C 0.618 176.674 176.117 -0.101 0.000 1.079 108 I CA -0.140 60.970 61.300 -0.317 0.000 1.398 108 I CB 0.272 38.031 38.000 -0.402 0.000 1.403 108 I HN 0.390 nan 8.210 nan 0.000 0.530 109 H N 6.646 125.649 119.070 -0.112 0.000 2.928 109 H HA 0.028 4.579 4.556 -0.009 0.000 0.338 109 H C 0.720 176.007 175.328 -0.068 0.000 1.047 109 H CA 0.226 56.232 56.048 -0.069 0.000 1.435 109 H CB 0.913 30.642 29.762 -0.055 0.000 1.428 109 H HN 0.605 nan 8.280 nan 0.000 0.590 110 N N 4.032 122.533 118.700 -0.331 0.000 2.061 110 N HA -0.166 4.569 4.740 -0.008 0.000 0.193 110 N C 1.404 176.918 175.510 0.007 0.000 1.030 110 N CA 1.677 54.631 53.050 -0.160 0.000 0.856 110 N CB 0.103 38.459 38.487 -0.219 0.000 1.023 110 N HN 0.569 nan 8.380 nan 0.000 0.424 111 K N 0.055 120.574 120.400 0.197 0.000 2.141 111 K HA 0.148 4.463 4.320 -0.008 0.000 0.202 111 K C 1.550 178.225 176.600 0.126 0.000 1.045 111 K CA 0.552 56.945 56.287 0.177 0.000 0.971 111 K CB 0.226 32.849 32.500 0.206 0.000 0.795 111 K HN 0.011 nan 8.250 nan 0.000 0.459 112 E N 0.887 121.183 120.200 0.159 0.000 2.371 112 E HA 0.017 4.362 4.350 -0.008 0.000 0.194 112 E C -0.267 176.326 176.600 -0.012 0.000 1.012 112 E CA 0.244 56.626 56.400 -0.030 0.000 0.860 112 E CB -0.120 29.449 29.700 -0.218 0.000 0.811 112 E HN 0.253 nan 8.360 nan 0.000 0.502 113 N N 0.691 119.409 118.700 0.030 0.000 2.725 113 N HA -0.203 4.532 4.740 -0.008 0.000 0.249 113 N C 0.125 175.617 175.510 -0.029 0.000 1.103 113 N CA 1.195 54.239 53.050 -0.010 0.000 0.707 113 N CB -2.050 36.432 38.487 -0.009 0.000 1.043 113 N HN 0.393 nan 8.380 nan 0.000 0.553 114 I N -5.071 115.485 120.570 -0.022 0.000 3.042 114 I HA 0.503 4.668 4.170 -0.008 0.000 0.310 114 I C 0.027 176.150 176.117 0.010 0.000 1.117 114 I CA -1.330 59.974 61.300 0.008 0.000 1.003 114 I CB 0.886 38.925 38.000 0.064 0.000 1.228 114 I HN -0.259 nan 8.210 nan 0.000 0.443 115 Y N 2.045 122.421 120.300 0.125 0.000 2.712 115 Y HA 0.126 4.672 4.550 -0.007 0.000 0.333 115 Y C 1.409 177.362 175.900 0.088 0.000 1.225 115 Y CA 0.482 58.652 58.100 0.116 0.000 1.499 115 Y CB 0.468 39.053 38.460 0.208 0.000 1.288 115 Y HN 0.497 nan 8.280 nan 0.000 0.575 116 I N 4.326 125.015 120.570 0.198 0.000 2.208 116 I HA -0.250 3.915 4.170 -0.008 0.000 0.245 116 I C -0.733 175.476 176.117 0.153 0.000 1.097 116 I CA 1.079 62.462 61.300 0.138 0.000 1.363 116 I CB -1.178 36.890 38.000 0.113 0.000 1.051 116 I HN 0.583 nan 8.210 nan 0.000 0.413 117 P HA -0.185 nan 4.420 nan 0.000 0.215 117 P C 0.718 178.345 177.300 0.544 0.000 1.153 117 P CA 1.193 64.430 63.100 0.229 0.000 0.853 117 P CB -0.038 31.477 31.700 -0.308 0.000 0.788 121 F N 2.264 122.214 119.950 -0.001 0.000 2.724 121 F HA 0.567 5.090 4.527 -0.007 0.000 0.306 121 F C 2.008 177.451 175.800 -0.595 0.000 1.100 121 F CA 0.845 58.705 58.000 -0.235 0.000 1.255 121 F CB 1.412 40.355 39.000 -0.096 0.000 1.072 121 F HN 0.165 nan 8.300 nan 0.000 0.589 122 G N -1.903 106.862 108.800 -0.058 0.000 3.274 122 G HA2 0.153 4.108 3.960 -0.008 0.000 0.250 122 G HA3 0.153 4.108 3.960 -0.008 0.000 0.250 122 G C -0.672 174.177 174.900 -0.086 0.000 1.024 122 G CA 0.113 45.161 45.100 -0.086 0.000 0.840 122 G HN 0.224 nan 8.290 nan 0.000 0.522 123 H N -0.362 118.683 119.070 -0.042 0.000 2.667 123 H HA 0.490 5.041 4.556 -0.009 0.000 0.353 123 H C -0.128 175.141 175.328 -0.098 0.000 1.072 123 H CA -0.681 55.342 56.048 -0.042 0.000 1.214 123 H CB 1.876 31.633 29.762 -0.009 0.000 1.600 123 H HN -0.062 nan 8.280 nan 0.000 0.527 124 L N 3.706 124.925 121.223 -0.006 0.000 2.483 124 L HA 0.022 4.357 4.340 -0.008 0.000 0.275 124 L C 0.401 177.213 176.870 -0.098 0.000 1.220 124 L CA -0.076 54.728 54.840 -0.060 0.000 0.833 124 L CB 0.217 42.277 42.059 0.003 0.000 1.102 124 L HN 0.720 nan 8.230 nan 0.000 0.490 125 L N 1.097 122.161 121.223 -0.264 0.000 3.533 125 L HA -0.179 4.156 4.340 -0.008 0.000 0.477 125 L C -0.320 176.578 176.870 0.047 0.000 1.306 125 L CA 0.245 54.983 54.840 -0.170 0.000 0.850 125 L CB -2.076 39.894 42.059 -0.148 0.000 1.654 125 L HN 0.874 nan 8.230 nan 0.000 0.863 126 T N -3.080 111.435 114.554 -0.065 0.000 2.848 126 T HA 0.773 5.118 4.350 -0.008 0.000 0.285 126 T C -0.293 174.216 174.700 -0.318 0.000 0.995 126 T CA -0.317 61.724 62.100 -0.099 0.000 0.970 126 T CB 2.675 71.474 68.868 -0.116 0.000 0.976 126 T HN 0.239 nan 8.240 nan 0.000 0.441 127 S N 0.583 116.010 115.700 -0.455 0.000 2.565 127 S HA 0.512 4.977 4.470 -0.008 0.000 0.274 127 S C 0.489 174.821 174.600 -0.447 0.000 1.144 127 S CA -0.126 57.688 58.200 -0.643 0.000 0.849 127 S CB 1.315 63.748 63.200 -1.278 0.000 1.103 127 S HN 1.172 nan 8.310 nan 0.000 0.455 128 S N 1.891 117.404 115.700 -0.312 0.000 2.577 128 S HA 0.224 4.689 4.470 -0.008 0.000 0.219 128 S C 0.392 174.893 174.600 -0.165 0.000 0.962 128 S CA 0.021 58.114 58.200 -0.179 0.000 0.921 128 S CB -0.665 62.468 63.200 -0.111 0.000 0.789 128 S HN 0.641 nan 8.310 nan 0.000 0.497 129 N N -0.055 118.481 118.700 -0.274 0.000 2.238 129 N HA 0.286 5.021 4.740 -0.008 0.000 0.222 129 N C -0.222 175.263 175.510 -0.041 0.000 1.133 129 N CA -0.105 52.851 53.050 -0.156 0.000 0.854 129 N CB 0.171 38.566 38.487 -0.153 0.000 1.041 129 N HN 0.239 nan 8.380 nan 0.000 0.510 130 Y N 0.317 120.603 120.300 -0.024 0.000 2.523 130 Y HA 0.109 4.654 4.550 -0.008 0.000 0.279 130 Y C 0.597 176.490 175.900 -0.012 0.000 1.139 130 Y CA -0.108 57.979 58.100 -0.021 0.000 1.296 130 Y CB 0.036 38.477 38.460 -0.032 0.000 1.045 130 Y HN 0.019 nan 8.280 nan 0.000 0.538 131 D N 0.332 120.809 120.400 0.129 0.000 2.467 131 D HA 0.096 4.731 4.640 -0.008 0.000 0.220 131 D C -0.157 176.174 176.300 0.051 0.000 1.103 131 D CA 0.001 54.046 54.000 0.074 0.000 0.886 131 D CB 0.419 41.250 40.800 0.052 0.000 1.025 131 D HN 0.001 nan 8.370 nan 0.000 0.514 132 D N 2.210 122.639 120.400 0.049 0.000 2.328 132 D HA -0.027 4.608 4.640 -0.008 0.000 0.226 132 D C 0.899 177.214 176.300 0.024 0.000 1.066 132 D CA 0.022 54.044 54.000 0.036 0.000 0.861 132 D CB 0.443 41.266 40.800 0.039 0.000 0.912 132 D HN 0.408 nan 8.370 nan 0.000 0.521 133 D N 0.669 121.082 120.400 0.021 0.000 2.149 133 D HA -0.132 4.503 4.640 -0.008 0.000 0.198 133 D C 0.860 177.168 176.300 0.013 0.000 0.990 133 D CA 0.865 54.873 54.000 0.015 0.000 0.839 133 D CB 0.090 40.899 40.800 0.014 0.000 0.948 133 D HN 0.345 nan 8.370 nan 0.000 0.460 134 E N 1.136 121.345 120.200 0.014 0.000 2.259 134 E HA 0.036 4.381 4.350 -0.008 0.000 0.281 134 E C -0.458 176.148 176.600 0.011 0.000 1.027 134 E CA -0.569 55.837 56.400 0.011 0.000 0.838 134 E CB 0.553 30.258 29.700 0.008 0.000 1.066 134 E HN -0.241 nan 8.360 nan 0.000 0.401 135 K N 4.329 124.734 120.400 0.009 0.000 2.284 135 K HA 0.253 4.568 4.320 -0.008 0.000 0.287 135 K C -0.557 176.045 176.600 0.003 0.000 1.081 135 K CA -0.076 56.217 56.287 0.009 0.000 0.910 135 K CB 0.816 33.324 32.500 0.014 0.000 1.088 135 K HN 0.373 nan 8.250 nan 0.000 0.478 136 K N 0.611 121.010 120.400 -0.001 0.000 2.259 136 K HA 0.330 4.645 4.320 -0.008 0.000 0.249 136 K C 0.679 177.268 176.600 -0.019 0.000 0.942 136 K CA -0.801 55.480 56.287 -0.009 0.000 0.816 136 K CB 1.900 34.395 32.500 -0.010 0.000 1.155 136 K HN 0.238 nan 8.250 nan 0.000 0.428 137 V N -1.952 117.945 119.914 -0.029 0.000 3.121 137 V HA 0.096 4.211 4.120 -0.008 0.000 0.344 137 V C 0.493 176.559 176.094 -0.047 0.000 1.390 137 V CA -0.529 61.742 62.300 -0.048 0.000 1.177 137 V CB 0.276 32.061 31.823 -0.065 0.000 1.163 137 V HN 0.762 nan 8.190 nan 0.000 0.484 138 T N 0.810 115.343 114.554 -0.034 0.000 2.898 138 T HA 0.441 4.786 4.350 -0.008 0.000 0.301 138 T C 1.499 176.188 174.700 -0.019 0.000 1.049 138 T CA 0.774 62.853 62.100 -0.034 0.000 1.095 138 T CB 1.291 70.137 68.868 -0.036 0.000 0.976 138 T HN 0.532 nan 8.240 nan 0.000 0.539 139 G N 2.508 111.290 108.800 -0.029 0.000 2.430 139 G HA2 0.211 4.166 3.960 -0.008 0.000 0.216 139 G HA3 0.211 4.166 3.960 -0.008 0.000 0.216 139 G C 0.785 175.676 174.900 -0.015 0.000 1.146 139 G CA 0.331 45.421 45.100 -0.018 0.000 0.793 139 G HN 0.992 nan 8.290 nan 0.000 0.537 140 G N -0.568 108.209 108.800 -0.038 0.000 2.406 140 G HA2 0.450 4.405 3.960 -0.008 0.000 0.251 140 G HA3 0.450 4.405 3.960 -0.008 0.000 0.251 140 G C 0.580 175.467 174.900 -0.022 0.000 1.271 140 G CA -0.441 44.628 45.100 -0.052 0.000 0.859 140 G HN 0.125 nan 8.290 nan 0.000 0.540 141 R N 1.447 121.949 120.500 0.004 0.000 2.622 141 R HA 0.107 4.442 4.340 -0.008 0.000 0.180 141 R C 0.901 177.246 176.300 0.076 0.000 0.813 141 R CA 0.016 56.153 56.100 0.061 0.000 1.049 141 R CB 0.131 30.522 30.300 0.151 0.000 1.438 141 R HN 0.505 nan 8.270 nan 0.000 0.636 142 N N 0.094 118.849 118.700 0.092 0.000 2.197 142 N HA 0.087 4.822 4.740 -0.008 0.000 0.201 142 N C 0.478 176.036 175.510 0.080 0.000 1.148 142 N CA 0.932 54.108 53.050 0.210 0.000 0.883 142 N CB 1.513 40.184 38.487 0.307 0.000 1.012 142 N HN 0.392 nan 8.380 nan 0.000 0.507 143 G N 0.772 109.491 108.800 -0.135 0.000 2.182 143 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.248 143 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.248 143 G C 0.275 175.011 174.900 -0.274 0.000 1.042 143 G CA 0.357 45.292 45.100 -0.276 0.000 0.775 143 G HN 0.449 nan 8.290 nan 0.000 0.501 144 Y N -0.915 119.363 120.300 -0.036 0.000 2.609 144 Y HA 0.272 4.817 4.550 -0.009 0.000 0.281 144 Y C 2.867 178.720 175.900 -0.080 0.000 1.132 144 Y CA 0.741 58.825 58.100 -0.026 0.000 1.264 144 Y CB -0.133 38.363 38.460 0.060 0.000 1.325 144 Y HN 0.256 nan 8.280 nan 0.000 0.514 145 G N 0.719 109.564 108.800 0.075 0.000 2.574 145 G HA2 -0.391 3.564 3.960 -0.008 0.000 0.220 145 G HA3 -0.391 3.564 3.960 -0.008 0.000 0.220 145 G C 1.820 176.691 174.900 -0.049 0.000 1.173 145 G CA 1.493 46.594 45.100 0.001 0.000 0.772 145 G HN 0.442 nan 8.290 nan 0.000 0.585 146 A N 0.260 123.014 122.820 -0.111 0.000 1.930 146 A HA 0.046 4.361 4.320 -0.008 0.000 0.217 146 A C 2.350 179.785 177.584 -0.249 0.000 1.175 146 A CA 2.227 54.195 52.037 -0.115 0.000 0.627 146 A CB -0.289 18.568 19.000 -0.239 0.000 0.815 146 A HN 0.328 nan 8.150 nan 0.000 0.443 147 K N -0.067 120.182 120.400 -0.252 0.000 2.097 147 K HA 0.104 4.419 4.320 -0.008 0.000 0.205 147 K C 1.719 178.189 176.600 -0.216 0.000 1.050 147 K CA 0.832 56.935 56.287 -0.306 0.000 0.938 147 K CB -0.430 31.952 32.500 -0.197 0.000 0.718 147 K HN 0.491 nan 8.250 nan 0.000 0.442 148 L N -0.054 121.135 121.223 -0.057 0.000 2.046 148 L HA -0.281 4.055 4.340 -0.008 0.000 0.208 148 L C 2.525 179.471 176.870 0.127 0.000 1.077 148 L CA 1.091 55.978 54.840 0.079 0.000 0.747 148 L CB -0.557 41.573 42.059 0.119 0.000 0.896 148 L HN 0.367 nan 8.230 nan 0.000 0.432 149 C N 0.247 119.529 119.300 -0.030 0.000 2.432 149 C HA -0.178 4.277 4.460 -0.008 0.000 0.277 149 C C 2.807 177.738 174.990 -0.098 0.000 1.249 149 C CA 1.347 60.330 59.018 -0.058 0.000 1.725 149 C CB -0.963 26.680 27.740 -0.160 0.000 2.028 149 C HN 0.596 nan 8.230 nan 0.000 0.477 150 N N 0.826 119.217 118.700 -0.514 0.000 2.043 150 N HA -0.107 4.628 4.740 -0.008 0.000 0.193 150 N C 1.559 176.900 175.510 -0.281 0.000 1.037 150 N CA 2.159 54.767 53.050 -0.736 0.000 0.851 150 N CB -0.600 37.137 38.487 -1.250 0.000 1.027 150 N HN 0.630 nan 8.380 nan 0.000 0.422 151 I N -0.538 119.869 120.570 -0.273 0.000 2.264 151 I HA -0.248 3.917 4.170 -0.008 0.000 0.248 151 I C 0.743 176.642 176.117 -0.363 0.000 1.111 151 I CA 1.016 62.123 61.300 -0.322 0.000 1.382 151 I CB -0.260 37.495 38.000 -0.407 0.000 1.060 151 I HN 0.013 nan 8.210 nan 0.000 0.418 152 F N 0.469 120.402 119.950 -0.028 0.000 2.798 152 F HA 0.215 4.736 4.527 -0.009 0.000 0.291 152 F C 0.672 176.570 175.800 0.164 0.000 1.174 152 F CA -0.016 58.006 58.000 0.037 0.000 1.392 152 F CB -0.119 38.974 39.000 0.156 0.000 0.966 152 F HN -0.182 nan 8.300 nan 0.000 0.509 153 S N -0.975 114.873 115.700 0.247 0.000 2.526 153 S HA 0.222 4.687 4.470 -0.008 0.000 0.293 153 S C 1.115 175.859 174.600 0.240 0.000 1.092 153 S CA -0.510 57.896 58.200 0.344 0.000 0.980 153 S CB 1.630 65.127 63.200 0.496 0.000 1.048 153 S HN 0.366 nan 8.310 nan 0.000 0.483 154 T N -0.815 113.887 114.554 0.248 0.000 2.951 154 T HA 0.075 4.420 4.350 -0.008 0.000 0.268 154 T C 0.399 175.243 174.700 0.239 0.000 1.073 154 T CA 0.763 62.981 62.100 0.197 0.000 1.134 154 T CB -0.022 68.957 68.868 0.185 0.000 0.884 154 T HN 0.639 nan 8.240 nan 0.000 0.479 155 E N -0.796 119.591 120.200 0.312 0.000 2.335 155 E HA 0.536 4.881 4.350 -0.008 0.000 0.280 155 E C -2.295 174.579 176.600 0.457 0.000 0.918 155 E CA -0.972 55.629 56.400 0.336 0.000 0.765 155 E CB 1.898 31.746 29.700 0.246 0.000 1.218 155 E HN 0.258 nan 8.360 nan 0.000 0.425 156 F N 5.379 125.523 119.950 0.323 0.000 2.585 156 F HA 0.541 5.064 4.527 -0.007 0.000 0.319 156 F C -1.751 174.287 175.800 0.398 0.000 1.165 156 F CA -0.442 57.767 58.000 0.348 0.000 0.949 156 F CB 0.964 40.125 39.000 0.269 0.000 1.218 156 F HN 0.351 nan 8.300 nan 0.000 0.453 157 I N 7.147 127.679 120.570 -0.064 0.000 2.418 157 I HA 0.365 4.530 4.170 -0.008 0.000 0.287 157 I C -1.421 174.614 176.117 -0.137 0.000 1.008 157 I CA -1.038 60.282 61.300 0.033 0.000 1.104 157 I CB 1.934 39.942 38.000 0.014 0.000 1.264 157 I HN 0.436 nan 8.210 nan 0.000 0.438 158 L N 6.985 128.252 121.223 0.073 0.000 2.287 158 L HA 0.497 4.832 4.340 -0.008 0.000 0.287 158 L C -0.429 176.445 176.870 0.007 0.000 1.022 158 L CA 0.193 54.998 54.840 -0.058 0.000 0.814 158 L CB 1.190 43.222 42.059 -0.045 0.000 1.217 158 L HN 0.604 nan 8.230 nan 0.000 0.420 159 E N 3.035 123.212 120.200 -0.038 0.000 2.210 159 E HA 0.587 4.932 4.350 -0.008 0.000 0.266 159 E C -1.413 175.124 176.600 -0.104 0.000 0.883 159 E CA -0.462 55.933 56.400 -0.007 0.000 0.761 159 E CB 1.629 31.364 29.700 0.059 0.000 1.156 159 E HN 0.666 nan 8.360 nan 0.000 0.412 160 T N 1.682 116.114 114.554 -0.203 0.000 2.889 160 T HA 0.705 5.050 4.350 -0.008 0.000 0.315 160 T C -1.926 172.425 174.700 -0.582 0.000 1.291 160 T CA -0.328 61.515 62.100 -0.429 0.000 1.028 160 T CB 1.409 70.132 68.868 -0.243 0.000 1.235 160 T HN 0.483 nan 8.240 nan 0.000 0.491 161 A N 2.682 125.011 122.820 -0.819 0.000 2.343 161 A HA 0.686 5.002 4.320 -0.008 0.000 0.308 161 A C -1.234 176.112 177.584 -0.396 0.000 1.092 161 A CA -0.585 51.000 52.037 -0.754 0.000 0.751 161 A CB 1.400 19.621 19.000 -1.299 0.000 1.203 161 A HN 0.721 nan 8.150 nan 0.000 0.452 162 D N 2.305 122.569 120.400 -0.227 0.000 2.308 162 D HA 0.483 5.118 4.640 -0.008 0.000 0.242 162 D C 0.382 176.679 176.300 -0.006 0.000 1.059 162 D CA -0.475 53.469 54.000 -0.093 0.000 0.830 162 D CB 1.408 42.169 40.800 -0.066 0.000 1.161 162 D HN 0.162 nan 8.370 nan 0.000 0.494 163 L N 3.679 124.918 121.223 0.025 0.000 2.209 163 L HA 0.074 4.409 4.340 -0.008 0.000 0.207 163 L C 1.808 178.711 176.870 0.054 0.000 1.094 163 L CA 0.770 55.653 54.840 0.072 0.000 0.790 163 L CB -0.836 41.267 42.059 0.074 0.000 0.932 163 L HN 0.434 nan 8.230 nan 0.000 0.447 164 N N -0.913 117.807 118.700 0.034 0.000 2.223 164 N HA -0.126 4.609 4.740 -0.008 0.000 0.185 164 N C 1.814 177.345 175.510 0.035 0.000 1.016 164 N CA 1.084 54.151 53.050 0.029 0.000 0.863 164 N CB -0.118 38.381 38.487 0.019 0.000 0.983 164 N HN 0.200 nan 8.380 nan 0.000 0.429 165 V N -0.400 119.538 119.914 0.040 0.000 3.644 165 V HA 0.271 4.386 4.120 -0.008 0.000 0.267 165 V C 0.593 176.725 176.094 0.063 0.000 1.277 165 V CA 0.761 63.090 62.300 0.049 0.000 1.096 165 V CB -0.588 31.268 31.823 0.054 0.000 0.828 165 V HN 0.409 nan 8.190 nan 0.000 0.446 166 G N 1.437 110.284 108.800 0.079 0.000 2.333 166 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.296 166 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.296 166 G C -0.133 174.851 174.900 0.140 0.000 1.059 166 G CA 0.786 45.958 45.100 0.120 0.000 1.050 166 G HN 0.603 nan 8.290 nan 0.000 0.508 167 Q N -1.219 118.651 119.800 0.117 0.000 2.501 167 Q HA 0.644 4.979 4.340 -0.008 0.000 0.288 167 Q C -0.399 175.600 176.000 -0.002 0.000 1.051 167 Q CA -1.016 54.840 55.803 0.089 0.000 0.788 167 Q CB 2.246 31.018 28.738 0.057 0.000 1.469 167 Q HN 0.241 nan 8.270 nan 0.000 0.416 168 K N 1.116 121.519 120.400 0.004 0.000 2.316 168 K HA 0.446 4.761 4.320 -0.008 0.000 0.251 168 K C -1.990 174.595 176.600 -0.024 0.000 0.934 168 K CA -0.540 55.690 56.287 -0.095 0.000 0.802 168 K CB 1.356 33.843 32.500 -0.023 0.000 1.171 168 K HN 0.639 nan 8.250 nan 0.000 0.426 169 Y N 3.441 123.622 120.300 -0.199 0.000 2.329 169 Y HA 0.399 4.945 4.550 -0.007 0.000 0.328 169 Y C -1.649 174.160 175.900 -0.151 0.000 0.992 169 Y CA -0.706 57.282 58.100 -0.185 0.000 1.151 169 Y CB 1.358 39.698 38.460 -0.200 0.000 1.150 169 Y HN 0.201 nan 8.280 nan 0.000 0.450 170 V N 6.412 126.120 119.914 -0.343 0.000 2.487 170 V HA 0.458 4.573 4.120 -0.008 0.000 0.298 170 V C -0.903 174.969 176.094 -0.371 0.000 1.028 170 V CA -0.691 61.470 62.300 -0.232 0.000 0.860 170 V CB 1.651 33.391 31.823 -0.138 0.000 0.991 170 V HN 0.755 nan 8.190 nan 0.000 0.427 171 Q N 3.461 123.131 119.800 -0.217 0.000 2.285 171 Q HA 0.513 4.848 4.340 -0.008 0.000 0.269 171 Q C -1.085 174.847 176.000 -0.112 0.000 1.030 171 Q CA -0.701 54.939 55.803 -0.273 0.000 0.788 171 Q CB 2.264 30.805 28.738 -0.327 0.000 1.266 171 Q HN 0.735 nan 8.270 nan 0.000 0.438 172 K N 4.004 124.323 120.400 -0.136 0.000 2.235 172 K HA 0.354 4.669 4.320 -0.008 0.000 0.266 172 K C -1.277 175.401 176.600 0.129 0.000 0.980 172 K CA -0.486 55.854 56.287 0.088 0.000 0.849 172 K CB 0.939 33.458 32.500 0.031 0.000 1.098 172 K HN 0.518 nan 8.250 nan 0.000 0.445 173 W N 2.615 124.091 121.300 0.293 0.000 2.578 173 W HA 0.392 5.048 4.660 -0.008 0.000 0.353 173 W C -0.070 176.589 176.519 0.233 0.000 1.088 173 W CA -0.583 56.905 57.345 0.238 0.000 1.235 173 W CB 1.881 31.469 29.460 0.214 0.000 1.362 173 W HN 0.608 nan 8.180 nan 0.000 0.592 174 E N 0.098 120.522 120.200 0.374 0.000 2.408 174 E HA 0.144 4.489 4.350 -0.008 0.000 0.275 174 E C -0.825 175.877 176.600 0.171 0.000 0.935 174 E CA -0.800 55.758 56.400 0.263 0.000 0.775 174 E CB 2.118 31.958 29.700 0.233 0.000 1.277 174 E HN 0.449 nan 8.360 nan 0.000 0.455 175 N N 3.391 122.170 118.700 0.132 0.000 2.681 175 N HA -0.179 4.556 4.740 -0.008 0.000 0.259 175 N C -0.937 174.586 175.510 0.022 0.000 1.066 175 N CA 0.157 53.246 53.050 0.065 0.000 0.717 175 N CB -0.896 37.617 38.487 0.045 0.000 0.885 175 N HN 0.656 nan 8.380 nan 0.000 0.547 179 I N 2.890 123.488 120.570 0.046 0.000 2.362 179 I HA 0.526 4.691 4.170 -0.008 0.000 0.289 179 I C -0.353 175.728 176.117 -0.060 0.000 0.994 179 I CA -0.692 60.575 61.300 -0.055 0.000 1.158 179 I CB 1.010 38.953 38.000 -0.096 0.000 1.315 179 I HN 0.514 nan 8.210 nan 0.000 0.451 180 C N 7.580 126.761 119.300 -0.197 0.000 2.356 180 C HA 0.496 4.951 4.460 -0.008 0.000 0.324 180 C C 0.057 174.800 174.990 -0.412 0.000 1.167 180 C CA -0.412 58.382 59.018 -0.374 0.000 1.420 180 C CB -0.668 26.943 27.740 -0.215 0.000 2.036 180 C HN 0.789 nan 8.230 nan 0.000 0.435 181 H N 4.810 123.695 119.070 -0.308 0.000 2.652 181 H HA 0.324 4.876 4.556 -0.007 0.000 0.349 181 H C -2.038 173.127 175.328 -0.272 0.000 1.099 181 H CA -0.384 55.529 56.048 -0.225 0.000 1.417 181 H CB 0.439 30.092 29.762 -0.182 0.000 1.457 181 H HN 0.503 nan 8.280 nan 0.000 0.568 182 P HA -0.023 nan 4.420 nan 0.000 0.267 182 P C -2.416 174.771 177.300 -0.188 0.000 1.200 182 P CA -0.886 62.156 63.100 -0.097 0.000 0.772 182 P CB 0.027 31.700 31.700 -0.045 0.000 0.855 183 P HA 0.149 nan 4.420 nan 0.000 0.275 183 P C -0.615 176.430 177.300 -0.425 0.000 1.227 183 P CA -0.122 62.654 63.100 -0.540 0.000 0.781 183 P CB 0.719 31.853 31.700 -0.944 0.000 0.906 184 K N 3.506 123.659 120.400 -0.411 0.000 2.262 184 K HA 0.380 4.695 4.320 -0.008 0.000 0.282 184 K C -0.548 175.870 176.600 -0.303 0.000 1.066 184 K CA -0.538 55.584 56.287 -0.276 0.000 0.901 184 K CB 0.016 32.400 32.500 -0.192 0.000 1.089 184 K HN 0.460 nan 8.250 nan 0.000 0.476 185 I N 4.092 124.528 120.570 -0.224 0.000 2.362 185 I HA 0.223 4.388 4.170 -0.008 0.000 0.289 185 I C 0.200 176.280 176.117 -0.062 0.000 0.994 185 I CA -0.540 60.667 61.300 -0.154 0.000 1.158 185 I CB 1.933 39.841 38.000 -0.154 0.000 1.315 185 I HN 0.647 nan 8.210 nan 0.000 0.451 186 T N 0.686 115.227 114.554 -0.020 0.000 2.888 186 T HA 0.504 4.849 4.350 -0.008 0.000 0.288 186 T C -0.169 174.570 174.700 0.065 0.000 1.063 186 T CA -0.884 61.228 62.100 0.020 0.000 1.010 186 T CB 1.580 70.464 68.868 0.027 0.000 1.214 186 T HN 0.325 nan 8.240 nan 0.000 0.533 187 S N 0.574 116.318 115.700 0.073 0.000 2.565 187 S HA 0.452 4.917 4.470 -0.008 0.000 0.276 187 S C -1.370 173.327 174.600 0.161 0.000 1.326 187 S CA -0.490 57.767 58.200 0.094 0.000 1.045 187 S CB -0.145 63.087 63.200 0.053 0.000 0.918 187 S HN 0.663 nan 8.310 nan 0.000 0.505 188 Y N 2.325 122.634 120.300 0.016 0.000 2.317 188 Y HA 0.326 4.871 4.550 -0.009 0.000 0.325 188 Y C -0.393 175.522 175.900 0.024 0.000 1.066 188 Y CA -0.567 57.548 58.100 0.024 0.000 1.203 188 Y CB 0.760 39.235 38.460 0.025 0.000 1.127 188 Y HN 0.487 nan 8.280 nan 0.000 0.451 189 K N 4.381 124.620 120.400 -0.269 0.000 3.045 189 K HA 0.289 4.604 4.320 -0.008 0.000 0.211 189 K C -0.074 176.301 176.600 -0.375 0.000 1.141 189 K CA -0.268 55.886 56.287 -0.220 0.000 1.036 189 K CB 0.766 33.210 32.500 -0.094 0.000 0.851 189 K HN 0.508 nan 8.250 nan 0.000 0.462 190 K N 1.013 120.905 120.400 -0.847 0.000 2.655 190 K HA 0.528 4.843 4.320 -0.008 0.000 0.213 190 K C 0.808 177.231 176.600 -0.295 0.000 1.126 190 K CA -0.011 55.903 56.287 -0.622 0.000 1.076 190 K CB -0.146 31.922 32.500 -0.720 0.000 1.644 190 K HN 0.468 nan 8.250 nan 0.000 0.523 191 G N 1.842 110.580 108.800 -0.103 0.000 2.536 191 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.280 191 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.280 191 G C -2.033 172.969 174.900 0.170 0.000 1.152 191 G CA 0.005 45.128 45.100 0.037 0.000 0.970 191 G HN 0.845 nan 8.290 nan 0.000 0.549 192 P HA 0.520 nan 4.420 nan 0.000 0.279 192 P C 0.137 177.636 177.300 0.331 0.000 1.252 192 P CA 0.355 63.587 63.100 0.221 0.000 0.811 192 P CB 1.386 33.178 31.700 0.154 0.000 1.035 193 S N 1.360 117.182 115.700 0.204 0.000 2.603 193 S HA 0.586 5.051 4.470 -0.008 0.000 0.268 193 S C -0.345 174.370 174.600 0.191 0.000 1.317 193 S CA -0.116 58.146 58.200 0.103 0.000 1.012 193 S CB -0.128 63.088 63.200 0.026 0.000 0.926 193 S HN 0.676 nan 8.310 nan 0.000 0.539 194 Y N -2.879 117.393 120.300 -0.048 0.000 2.732 194 Y HA 0.641 5.186 4.550 -0.009 0.000 0.342 194 Y C -1.275 174.597 175.900 -0.046 0.000 1.203 194 Y CA -1.132 56.948 58.100 -0.034 0.000 1.092 194 Y CB 0.666 39.109 38.460 -0.027 0.000 1.345 194 Y HN 0.632 nan 8.280 nan 0.000 0.458 195 T N 2.654 117.277 114.554 0.116 0.000 2.861 195 T HA 0.484 4.829 4.350 -0.008 0.000 0.287 195 T C -1.576 173.231 174.700 0.179 0.000 1.003 195 T CA -0.917 61.211 62.100 0.046 0.000 0.977 195 T CB 1.516 70.402 68.868 0.031 0.000 0.996 195 T HN 0.668 nan 8.240 nan 0.000 0.448 196 K N 2.858 123.341 120.400 0.139 0.000 2.463 196 K HA 0.641 4.956 4.320 -0.008 0.000 0.255 196 K C -1.520 175.081 176.600 0.002 0.000 0.942 196 K CA -0.604 55.751 56.287 0.113 0.000 0.814 196 K CB 1.433 34.033 32.500 0.166 0.000 1.122 196 K HN 0.361 nan 8.250 nan 0.000 0.425 197 V N 3.453 123.367 119.914 0.001 0.000 2.384 197 V HA 0.348 4.463 4.120 -0.008 0.000 0.287 197 V C -0.541 175.543 176.094 -0.017 0.000 1.020 197 V CA -0.509 61.734 62.300 -0.095 0.000 0.850 197 V CB 1.679 33.490 31.823 -0.021 0.000 0.987 197 V HN 0.801 nan 8.190 nan 0.000 0.436 198 T N 6.593 121.077 114.554 -0.117 0.000 2.833 198 T HA 0.656 5.001 4.350 -0.008 0.000 0.297 198 T C -0.634 174.070 174.700 0.007 0.000 1.015 198 T CA -0.232 61.850 62.100 -0.028 0.000 0.963 198 T CB 0.454 69.308 68.868 -0.023 0.000 0.955 198 T HN 0.515 nan 8.240 nan 0.000 0.449 199 F N 0.129 120.061 119.950 -0.030 0.000 2.577 199 F HA 0.806 5.328 4.527 -0.008 0.000 0.318 199 F C -0.624 175.288 175.800 0.185 0.000 1.065 199 F CA -1.383 56.679 58.000 0.103 0.000 0.929 199 F CB 1.645 40.796 39.000 0.252 0.000 1.237 199 F HN 0.092 nan 8.300 nan 0.000 0.468 200 K N 3.330 123.939 120.400 0.349 0.000 2.521 200 K HA 0.398 4.713 4.320 -0.008 0.000 0.248 200 K C -2.838 174.039 176.600 0.461 0.000 0.978 200 K CA -1.897 54.587 56.287 0.328 0.000 0.947 200 K CB 1.632 34.333 32.500 0.335 0.000 1.165 200 K HN 0.303 nan 8.250 nan 0.000 0.445 201 P HA -0.095 nan 4.420 nan 0.000 0.266 201 P C -0.452 177.072 177.300 0.373 0.000 1.195 201 P CA -0.152 63.279 63.100 0.551 0.000 0.768 201 P CB 0.491 32.525 31.700 0.557 0.000 0.838 202 D N 2.899 123.500 120.400 0.336 0.000 2.541 202 D HA 0.018 4.653 4.640 -0.008 0.000 0.231 202 D C 1.175 177.551 176.300 0.126 0.000 1.163 202 D CA 0.260 54.344 54.000 0.140 0.000 1.077 202 D CB -0.541 40.277 40.800 0.030 0.000 1.110 202 D HN 0.260 nan 8.370 nan 0.000 0.499 203 L N 1.214 122.533 121.223 0.160 0.000 2.127 203 L HA -0.178 4.157 4.340 -0.008 0.000 0.211 203 L C 2.373 179.324 176.870 0.135 0.000 1.089 203 L CA 0.882 55.858 54.840 0.226 0.000 0.757 203 L CB -0.389 41.715 42.059 0.075 0.000 0.899 203 L HN 0.284 nan 8.230 nan 0.000 0.434 204 T N -0.721 113.852 114.554 0.032 0.000 2.720 204 T HA -0.238 4.107 4.350 -0.008 0.000 0.268 204 T C 2.057 176.743 174.700 -0.024 0.000 1.037 204 T CA 1.351 63.455 62.100 0.007 0.000 1.144 204 T CB -0.110 68.750 68.868 -0.012 0.000 0.864 204 T HN 0.227 nan 8.240 nan 0.000 0.444 205 R N -0.602 119.828 120.500 -0.117 0.000 2.193 205 R HA -0.013 4.322 4.340 -0.008 0.000 0.229 205 R C 0.980 177.114 176.300 -0.277 0.000 1.110 205 R CA 1.102 57.060 56.100 -0.236 0.000 0.988 205 R CB -0.125 29.954 30.300 -0.368 0.000 0.871 205 R HN 0.376 nan 8.270 nan 0.000 0.458 206 F N -0.187 119.816 119.950 0.090 0.000 2.664 206 F HA 0.349 4.870 4.527 -0.009 0.000 0.303 206 F C 1.248 177.072 175.800 0.040 0.000 1.092 206 F CA 0.293 58.330 58.000 0.062 0.000 1.305 206 F CB 0.225 39.261 39.000 0.060 0.000 1.054 206 F HN 0.109 nan 8.300 nan 0.000 0.565 210 E N 1.178 121.393 120.200 0.025 0.000 2.449 210 E HA 0.379 4.724 4.350 -0.008 0.000 0.278 210 E C -1.085 175.537 176.600 0.038 0.000 0.992 210 E CA -0.803 55.621 56.400 0.041 0.000 0.807 210 E CB 2.169 31.898 29.700 0.049 0.000 1.350 210 E HN 0.094 nan 8.360 nan 0.000 0.462 211 L N 2.823 124.073 121.223 0.046 0.000 2.385 211 L HA 0.093 4.428 4.340 -0.008 0.000 0.281 211 L C 0.496 177.365 176.870 -0.002 0.000 1.106 211 L CA -0.302 54.547 54.840 0.014 0.000 0.856 211 L CB -0.318 41.744 42.059 0.005 0.000 1.186 211 L HN 0.433 nan 8.230 nan 0.000 0.453 212 D N 1.922 122.313 120.400 -0.015 0.000 2.432 212 D HA 0.058 4.693 4.640 -0.008 0.000 0.258 212 D C 0.633 176.912 176.300 -0.035 0.000 1.146 212 D CA -0.672 53.317 54.000 -0.018 0.000 1.015 212 D CB 0.570 41.361 40.800 -0.015 0.000 1.107 212 D HN 0.146 nan 8.370 nan 0.000 0.529 213 N N -0.145 118.537 118.700 -0.031 0.000 2.223 213 N HA -0.130 4.605 4.740 -0.008 0.000 0.185 213 N C 0.815 176.294 175.510 -0.052 0.000 1.016 213 N CA 0.867 53.895 53.050 -0.036 0.000 0.863 213 N CB -0.260 38.211 38.487 -0.027 0.000 0.983 213 N HN 0.436 nan 8.380 nan 0.000 0.429 214 D N 0.564 120.929 120.400 -0.058 0.000 2.092 214 D HA -0.117 4.519 4.640 -0.008 0.000 0.193 214 D C 1.944 178.171 176.300 -0.121 0.000 0.994 214 D CA 0.577 54.530 54.000 -0.078 0.000 0.828 214 D CB -0.342 40.417 40.800 -0.068 0.000 0.963 214 D HN 0.178 nan 8.370 nan 0.000 0.450 215 I N 0.421 120.916 120.570 -0.126 0.000 2.315 215 I HA -0.147 4.018 4.170 -0.008 0.000 0.248 215 I C 2.048 178.049 176.117 -0.193 0.000 1.117 215 I CA 0.910 62.099 61.300 -0.184 0.000 1.404 215 I CB -0.142 37.774 38.000 -0.140 0.000 1.071 215 I HN -0.028 nan 8.210 nan 0.000 0.419 216 L N 0.026 121.171 121.223 -0.130 0.000 2.046 216 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 216 L C 2.587 179.405 176.870 -0.086 0.000 1.077 216 L CA 1.481 56.252 54.840 -0.114 0.000 0.747 216 L CB -1.584 40.432 42.059 -0.072 0.000 0.896 216 L HN 0.392 nan 8.230 nan 0.000 0.432 217 G N 0.264 109.021 108.800 -0.073 0.000 2.446 217 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.217 217 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.217 217 G C 0.925 175.804 174.900 -0.035 0.000 1.168 217 G CA 0.977 46.057 45.100 -0.033 0.000 0.771 217 G HN 0.253 nan 8.290 nan 0.000 0.551 221 R N 1.645 122.355 120.500 0.350 0.000 2.096 221 R HA -0.073 4.262 4.340 -0.008 0.000 0.235 221 R C 1.926 178.525 176.300 0.499 0.000 1.127 221 R CA 1.727 58.072 56.100 0.408 0.000 0.968 221 R CB -0.009 30.486 30.300 0.325 0.000 0.861 221 R HN -0.102 nan 8.270 nan 0.000 0.440 222 R N 0.226 121.044 120.500 0.529 0.000 2.127 222 R HA -0.087 4.248 4.340 -0.008 0.000 0.238 222 R C 2.029 178.536 176.300 0.346 0.000 1.134 222 R CA 1.434 57.846 56.100 0.520 0.000 0.975 222 R CB -0.544 30.175 30.300 0.697 0.000 0.865 222 R HN 0.107 nan 8.270 nan 0.000 0.447 223 V N -0.272 119.852 119.914 0.350 0.000 2.358 223 V HA -0.226 3.889 4.120 -0.008 0.000 0.246 223 V C 1.708 177.824 176.094 0.038 0.000 1.047 223 V CA 1.721 64.119 62.300 0.163 0.000 1.035 223 V CB -0.672 31.242 31.823 0.151 0.000 0.658 223 V HN 0.292 nan 8.190 nan 0.000 0.452 224 Y N 0.787 121.134 120.300 0.078 0.000 2.165 224 Y HA -0.241 4.304 4.550 -0.008 0.000 0.286 224 Y C 2.509 178.466 175.900 0.095 0.000 1.155 224 Y CA 1.765 59.901 58.100 0.061 0.000 1.164 224 Y CB -0.451 38.042 38.460 0.054 0.000 0.978 224 Y HN 0.297 nan 8.280 nan 0.000 0.513 225 D N 0.057 120.618 120.400 0.270 0.000 2.116 225 D HA -0.205 4.430 4.640 -0.008 0.000 0.193 225 D C 2.180 178.253 176.300 -0.379 0.000 0.998 225 D CA 1.383 55.309 54.000 -0.124 0.000 0.836 225 D CB -0.341 40.535 40.800 0.128 0.000 0.951 225 D HN 0.223 nan 8.370 nan 0.000 0.449 226 I N 0.787 121.252 120.570 -0.176 0.000 2.163 226 I HA -0.243 3.922 4.170 -0.008 0.000 0.243 226 I C 2.154 178.148 176.117 -0.205 0.000 1.085 226 I CA 1.050 62.230 61.300 -0.200 0.000 1.347 226 I CB -1.018 36.912 38.000 -0.116 0.000 1.044 226 I HN 0.114 nan 8.210 nan 0.000 0.408 227 N N 0.614 119.217 118.700 -0.161 0.000 2.166 227 N HA -0.140 4.595 4.740 -0.008 0.000 0.186 227 N C 2.011 177.449 175.510 -0.121 0.000 1.019 227 N CA 1.174 54.142 53.050 -0.136 0.000 0.856 227 N CB -0.095 38.303 38.487 -0.148 0.000 0.993 227 N HN 0.363 nan 8.380 nan 0.000 0.426 228 G N -0.556 108.140 108.800 -0.174 0.000 2.403 228 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.216 228 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.216 228 G C 1.554 176.370 174.900 -0.139 0.000 1.154 228 G CA 1.053 46.055 45.100 -0.163 0.000 0.784 228 G HN 0.474 nan 8.290 nan 0.000 0.538 229 S N -0.814 114.652 115.700 -0.389 0.000 2.470 229 S HA 0.241 4.706 4.470 -0.008 0.000 0.222 229 S C 0.643 175.094 174.600 -0.249 0.000 1.024 229 S CA -0.037 57.917 58.200 -0.409 0.000 0.931 229 S CB 0.215 62.963 63.200 -0.753 0.000 0.791 229 S HN -0.015 nan 8.310 nan 0.000 0.513 230 V N 3.951 123.747 119.914 -0.196 0.000 2.370 230 V HA 0.497 4.612 4.120 -0.008 0.000 0.279 230 V C 0.079 176.122 176.094 -0.085 0.000 1.029 230 V CA -0.928 61.293 62.300 -0.131 0.000 0.870 230 V CB 1.258 33.010 31.823 -0.118 0.000 0.984 230 V HN 0.330 nan 8.190 nan 0.000 0.451 231 R N 2.439 122.902 120.500 -0.062 0.000 2.560 231 R HA 0.267 4.603 4.340 -0.008 0.000 0.270 231 R C 0.437 176.720 176.300 -0.030 0.000 1.074 231 R CA -0.373 55.706 56.100 -0.035 0.000 1.140 231 R CB 0.178 30.467 30.300 -0.019 0.000 1.073 231 R HN 0.844 nan 8.270 nan 0.000 0.527 232 D N -0.114 120.274 120.400 -0.020 0.000 2.981 232 D HA -0.160 4.475 4.640 -0.008 0.000 0.223 232 D C -0.617 175.676 176.300 -0.011 0.000 1.151 232 D CA 1.118 55.111 54.000 -0.012 0.000 0.827 232 D CB -1.031 39.764 40.800 -0.007 0.000 1.101 232 D HN 0.555 nan 8.370 nan 0.000 0.426 233 I N -3.754 116.804 120.570 -0.021 0.000 2.785 233 I HA 0.571 4.736 4.170 -0.008 0.000 0.302 233 I C -0.230 175.872 176.117 -0.026 0.000 1.069 233 I CA -1.062 60.231 61.300 -0.013 0.000 1.045 233 I CB 1.995 39.985 38.000 -0.016 0.000 1.236 233 I HN -0.283 nan 8.210 nan 0.000 0.429 234 N N 3.478 122.181 118.700 0.005 0.000 2.438 234 N HA 0.490 5.225 4.740 -0.008 0.000 0.282 234 N C -0.969 174.515 175.510 -0.043 0.000 1.037 234 N CA -0.391 52.632 53.050 -0.045 0.000 0.942 234 N CB 2.482 41.003 38.487 0.057 0.000 1.136 234 N HN 0.439 nan 8.380 nan 0.000 0.481 235 V N 3.321 123.107 119.914 -0.213 0.000 2.409 235 V HA 0.367 4.482 4.120 -0.008 0.000 0.291 235 V C -0.911 174.994 176.094 -0.314 0.000 1.020 235 V CA -0.663 61.540 62.300 -0.160 0.000 0.848 235 V CB 0.328 32.045 31.823 -0.177 0.000 0.990 235 V HN 0.497 nan 8.190 nan 0.000 0.430 236 Y N 4.878 125.122 120.300 -0.094 0.000 2.352 236 Y HA 0.702 5.248 4.550 -0.007 0.000 0.339 236 Y C -0.259 175.589 175.900 -0.085 0.000 0.992 236 Y CA -0.833 57.214 58.100 -0.089 0.000 1.100 236 Y CB 1.994 40.419 38.460 -0.058 0.000 1.192 236 Y HN 0.508 nan 8.280 nan 0.000 0.458 237 L N 4.841 126.077 121.223 0.022 0.000 2.349 237 L HA 0.500 4.835 4.340 -0.008 0.000 0.278 237 L C -0.333 176.551 176.870 0.023 0.000 0.996 237 L CA -0.709 54.134 54.840 0.004 0.000 0.825 237 L CB 0.892 42.914 42.059 -0.062 0.000 1.243 237 L HN 0.726 nan 8.230 nan 0.000 0.412 238 N N 4.430 123.136 118.700 0.009 0.000 2.708 238 N HA -0.237 4.498 4.740 -0.008 0.000 0.251 238 N C 1.006 176.536 175.510 0.033 0.000 1.017 238 N CA 1.356 54.403 53.050 -0.004 0.000 0.742 238 N CB -1.165 37.315 38.487 -0.012 0.000 0.943 238 N HN 1.249 nan 8.380 nan 0.000 0.539 239 G N -1.212 107.627 108.800 0.065 0.000 2.217 239 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.246 239 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.246 239 G C -0.040 174.961 174.900 0.169 0.000 0.990 239 G CA 0.596 45.752 45.100 0.093 0.000 0.627 239 G HN 0.599 nan 8.290 nan 0.000 0.522 240 K N 1.471 121.941 120.400 0.116 0.000 2.248 240 K HA 0.536 4.851 4.320 -0.008 0.000 0.281 240 K C -0.005 176.566 176.600 -0.049 0.000 1.054 240 K CA -0.052 56.270 56.287 0.058 0.000 0.903 240 K CB 0.937 33.448 32.500 0.019 0.000 1.077 240 K HN 0.078 nan 8.250 nan 0.000 0.474 241 S N 4.692 120.291 115.700 -0.168 0.000 2.488 241 S HA 0.111 4.576 4.470 -0.008 0.000 0.278 241 S C 1.512 175.891 174.600 -0.367 0.000 1.259 241 S CA -0.460 57.390 58.200 -0.583 0.000 1.061 241 S CB 0.231 63.077 63.200 -0.590 0.000 0.910 241 S HN 0.632 nan 8.310 nan 0.000 0.491 242 L N 4.469 125.436 121.223 -0.428 0.000 2.156 242 L HA 0.092 4.427 4.340 -0.008 0.000 0.208 242 L C 1.288 178.015 176.870 -0.240 0.000 1.095 242 L CA 0.612 55.224 54.840 -0.381 0.000 0.770 242 L CB -0.425 41.274 42.059 -0.600 0.000 0.914 242 L HN 0.770 nan 8.230 nan 0.000 0.439 243 K N 0.582 120.836 120.400 -0.243 0.000 3.071 243 K HA -0.180 4.135 4.320 -0.008 0.000 0.265 243 K C -0.401 176.145 176.600 -0.090 0.000 1.060 243 K CA 0.165 56.360 56.287 -0.153 0.000 0.767 243 K CB -1.273 31.156 32.500 -0.119 0.000 1.241 243 K HN 0.176 nan 8.250 nan 0.000 0.486 244 I N 1.348 121.868 120.570 -0.084 0.000 2.517 244 I HA -0.010 4.155 4.170 -0.008 0.000 0.285 244 I C 1.799 177.896 176.117 -0.033 0.000 1.106 244 I CA 0.431 61.716 61.300 -0.025 0.000 1.402 244 I CB 0.736 38.755 38.000 0.032 0.000 1.399 244 I HN 0.127 nan 8.210 nan 0.000 0.535 245 R N 4.707 125.190 120.500 -0.028 0.000 2.127 245 R HA 0.013 4.348 4.340 -0.008 0.000 0.217 245 R C 0.043 176.335 176.300 -0.015 0.000 1.074 245 R CA 0.652 56.735 56.100 -0.028 0.000 0.991 245 R CB -0.152 30.131 30.300 -0.029 0.000 0.895 245 R HN 0.875 nan 8.270 nan 0.000 0.450 246 N N -2.909 115.786 118.700 -0.008 0.000 3.179 246 N HA -0.029 4.706 4.740 -0.008 0.000 0.250 246 N C -0.033 175.514 175.510 0.062 0.000 1.507 246 N CA -0.702 52.361 53.050 0.021 0.000 0.883 246 N CB -0.302 38.181 38.487 -0.005 0.000 1.435 246 N HN -0.226 nan 8.380 nan 0.000 0.532 247 F N 0.504 120.424 119.950 -0.050 0.000 2.234 247 F HA 0.146 4.667 4.527 -0.009 0.000 0.299 247 F C 2.085 177.826 175.800 -0.098 0.000 1.087 247 F CA 1.488 59.493 58.000 0.008 0.000 1.340 247 F CB -0.001 39.069 39.000 0.117 0.000 1.031 247 F HN 0.690 nan 8.300 nan 0.000 0.500 248 K N 0.144 120.256 120.400 -0.480 0.000 2.032 248 K HA -0.218 4.098 4.320 -0.008 0.000 0.209 248 K C 1.908 178.249 176.600 -0.433 0.000 1.048 248 K CA 1.712 57.523 56.287 -0.795 0.000 0.927 248 K CB -0.229 31.622 32.500 -1.080 0.000 0.712 248 K HN 0.209 nan 8.250 nan 0.000 0.441 249 N N 0.147 118.688 118.700 -0.265 0.000 2.149 249 N HA -0.208 4.527 4.740 -0.008 0.000 0.188 249 N C 1.626 177.051 175.510 -0.141 0.000 1.019 249 N CA 1.202 54.155 53.050 -0.162 0.000 0.857 249 N CB -0.522 37.915 38.487 -0.084 0.000 0.997 249 N HN 0.320 nan 8.380 nan 0.000 0.426 250 Y N 1.812 121.970 120.300 -0.238 0.000 2.145 250 Y HA -0.167 4.378 4.550 -0.008 0.000 0.286 250 Y C 2.209 177.961 175.900 -0.247 0.000 1.145 250 Y CA 1.287 59.273 58.100 -0.191 0.000 1.148 250 Y CB -0.450 37.912 38.460 -0.163 0.000 0.981 250 Y HN -0.189 nan 8.280 nan 0.000 0.507 251 V N 0.810 120.369 119.914 -0.591 0.000 2.490 251 V HA -0.277 3.838 4.120 -0.008 0.000 0.250 251 V C 1.987 177.741 176.094 -0.568 0.000 1.061 251 V CA 2.230 64.022 62.300 -0.847 0.000 1.064 251 V CB -0.619 30.532 31.823 -1.120 0.000 0.670 251 V HN 0.436 nan 8.190 nan 0.000 0.461 252 E N -0.102 119.853 120.200 -0.408 0.000 2.409 252 E HA -0.093 4.252 4.350 -0.008 0.000 0.198 252 E C 2.043 178.504 176.600 -0.232 0.000 1.024 252 E CA 0.495 56.728 56.400 -0.278 0.000 0.861 252 E CB -0.126 29.447 29.700 -0.212 0.000 0.788 252 E HN 0.554 nan 8.360 nan 0.000 0.521 253 L N -0.345 120.708 121.223 -0.283 0.000 2.275 253 L HA -0.159 4.176 4.340 -0.008 0.000 0.215 253 L C 1.392 178.019 176.870 -0.405 0.000 1.119 253 L CA 0.954 55.606 54.840 -0.313 0.000 0.790 253 L CB -0.212 41.626 42.059 -0.369 0.000 0.919 253 L HN 0.222 nan 8.230 nan 0.000 0.443 254 Y N -1.477 118.573 120.300 -0.417 0.000 2.490 254 Y HA -0.057 4.488 4.550 -0.008 0.000 0.281 254 Y C 1.974 177.732 175.900 -0.237 0.000 1.174 254 Y CA -0.188 57.678 58.100 -0.391 0.000 1.295 254 Y CB 0.132 38.240 38.460 -0.586 0.000 1.062 254 Y HN 0.068 nan 8.280 nan 0.000 0.522 255 L N 0.686 121.847 121.223 -0.103 0.000 2.017 255 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 255 L C 2.124 178.976 176.870 -0.030 0.000 1.073 255 L CA 1.888 56.681 54.840 -0.079 0.000 0.745 255 L CB -0.412 41.588 42.059 -0.099 0.000 0.894 255 L HN -0.034 nan 8.230 nan 0.000 0.432 256 K N -0.675 119.701 120.400 -0.040 0.000 2.063 256 K HA -0.162 4.153 4.320 -0.008 0.000 0.208 256 K C 2.360 178.976 176.600 0.027 0.000 1.048 256 K CA 1.577 57.852 56.287 -0.020 0.000 0.928 256 K CB -0.686 31.785 32.500 -0.049 0.000 0.713 256 K HN 0.531 nan 8.250 nan 0.000 0.442 257 S N 1.151 116.898 115.700 0.077 0.000 2.368 257 S HA -0.070 4.395 4.470 -0.008 0.000 0.224 257 S C 2.133 176.847 174.600 0.190 0.000 1.029 257 S CA 0.627 58.929 58.200 0.171 0.000 0.988 257 S CB -0.170 63.257 63.200 0.377 0.000 0.838 257 S HN 0.211 nan 8.310 nan 0.000 0.462 258 L N 1.184 122.517 121.223 0.183 0.000 2.083 258 L HA 0.090 4.425 4.340 -0.008 0.000 0.209 258 L C 1.875 178.799 176.870 0.091 0.000 1.083 258 L CA 1.346 56.278 54.840 0.154 0.000 0.752 258 L CB -0.867 41.248 42.059 0.093 0.000 0.899 258 L HN 0.585 nan 8.230 nan 0.000 0.433 277 P HA 0.414 nan 4.420 nan 0.000 0.269 277 P C 0.985 178.311 177.300 0.044 0.000 1.209 277 P CA -0.137 62.983 63.100 0.034 0.000 0.776 277 P CB 0.904 32.628 31.700 0.040 0.000 0.876 278 T N 0.321 114.889 114.554 0.024 0.000 2.857 278 T HA 0.084 4.429 4.350 -0.008 0.000 0.266 278 T C 0.893 175.598 174.700 0.008 0.000 1.048 278 T CA 0.863 62.974 62.100 0.017 0.000 1.139 278 T CB -0.187 68.678 68.868 -0.004 0.000 0.874 278 T HN 0.288 nan 8.240 nan 0.000 0.455 279 I N 1.317 121.885 120.570 -0.003 0.000 2.433 279 I HA 0.382 4.547 4.170 -0.008 0.000 0.292 279 I C -1.048 175.119 176.117 0.085 0.000 1.001 279 I CA -0.779 60.519 61.300 -0.003 0.000 1.119 279 I CB 2.261 40.181 38.000 -0.133 0.000 1.289 279 I HN -0.041 nan 8.210 nan 0.000 0.438 280 L N 6.888 128.219 121.223 0.181 0.000 2.276 280 L HA 0.413 4.748 4.340 -0.008 0.000 0.286 280 L C -0.971 176.127 176.870 0.380 0.000 1.024 280 L CA -0.613 54.358 54.840 0.218 0.000 0.826 280 L CB 0.946 43.055 42.059 0.084 0.000 1.211 280 L HN 0.486 nan 8.230 nan 0.000 0.422 281 Y N 3.559 123.993 120.300 0.223 0.000 2.409 281 Y HA 0.600 5.146 4.550 -0.008 0.000 0.339 281 Y C -0.583 175.478 175.900 0.267 0.000 1.033 281 Y CA -0.568 57.671 58.100 0.232 0.000 1.094 281 Y CB 1.673 40.192 38.460 0.098 0.000 1.210 281 Y HN 0.598 nan 8.280 nan 0.000 0.456 282 E N 5.168 124.977 120.200 -0.652 0.000 2.304 282 E HA 0.275 4.620 4.350 -0.008 0.000 0.277 282 E C -1.623 174.492 176.600 -0.808 0.000 0.898 282 E CA -1.008 55.009 56.400 -0.639 0.000 0.764 282 E CB 1.320 30.838 29.700 -0.302 0.000 1.216 282 E HN 0.797 nan 8.360 nan 0.000 0.419 283 R N 5.935 126.112 120.500 -0.537 0.000 2.248 283 R HA 0.162 4.497 4.340 -0.008 0.000 0.328 283 R C 0.776 177.009 176.300 -0.112 0.000 1.067 283 R CA -0.260 55.723 56.100 -0.195 0.000 0.924 283 R CB 0.343 30.661 30.300 0.030 0.000 1.013 283 R HN 0.587 nan 8.270 nan 0.000 0.454 284 I N 2.796 123.322 120.570 -0.073 0.000 2.400 284 I HA -0.054 4.111 4.170 -0.008 0.000 0.248 284 I C 0.441 176.570 176.117 0.019 0.000 1.109 284 I CA 0.907 62.175 61.300 -0.053 0.000 1.425 284 I CB -1.213 36.744 38.000 -0.072 0.000 1.094 284 I HN 0.688 nan 8.210 nan 0.000 0.425 285 N N -0.283 118.472 118.700 0.092 0.000 3.364 285 N HA 0.012 4.747 4.740 -0.008 0.000 0.294 285 N C 0.235 175.814 175.510 0.116 0.000 1.562 285 N CA -0.427 52.686 53.050 0.106 0.000 0.862 285 N CB -0.250 38.316 38.487 0.132 0.000 1.691 285 N HN -0.128 nan 8.380 nan 0.000 0.572 286 N N -0.304 118.455 118.700 0.097 0.000 2.519 286 N HA -0.129 4.606 4.740 -0.008 0.000 0.186 286 N C 0.234 175.768 175.510 0.039 0.000 1.062 286 N CA 1.013 54.102 53.050 0.064 0.000 0.910 286 N CB -0.077 38.440 38.487 0.049 0.000 0.958 286 N HN 0.580 nan 8.380 nan 0.000 0.445 287 R N -2.001 118.549 120.500 0.083 0.000 2.509 287 R HA 0.193 4.528 4.340 -0.008 0.000 0.297 287 R C -0.768 175.353 176.300 -0.298 0.000 0.951 287 R CA -0.169 55.886 56.100 -0.075 0.000 1.103 287 R CB 0.432 30.714 30.300 -0.031 0.000 1.283 287 R HN 0.107 nan 8.270 nan 0.000 0.534 288 W N 1.054 122.339 121.300 -0.026 0.000 2.968 288 W HA 0.356 5.012 4.660 -0.008 0.000 0.337 288 W C -0.720 175.763 176.519 -0.059 0.000 1.060 288 W CA -0.500 56.825 57.345 -0.034 0.000 1.240 288 W CB 1.556 31.012 29.460 -0.006 0.000 1.370 288 W HN -0.183 nan 8.180 nan 0.000 0.459 289 E N 2.122 122.396 120.200 0.123 0.000 2.248 289 E HA 0.646 4.991 4.350 -0.008 0.000 0.267 289 E C -1.030 175.674 176.600 0.174 0.000 0.877 289 E CA -1.228 55.222 56.400 0.084 0.000 0.759 289 E CB 2.771 32.582 29.700 0.185 0.000 1.182 289 E HN 0.242 nan 8.360 nan 0.000 0.418 290 V N -1.197 118.775 119.914 0.096 0.000 2.876 290 V HA 0.989 5.104 4.120 -0.008 0.000 0.312 290 V C -0.895 175.386 176.094 0.313 0.000 1.085 290 V CA -0.771 61.672 62.300 0.238 0.000 0.945 290 V CB 1.605 33.486 31.823 0.097 0.000 1.017 290 V HN 0.771 nan 8.190 nan 0.000 0.428 291 A N 3.518 126.651 122.820 0.521 0.000 2.454 291 A HA 0.958 5.273 4.320 -0.008 0.000 0.302 291 A C -1.475 176.481 177.584 0.619 0.000 1.079 291 A CA -0.596 51.744 52.037 0.504 0.000 0.731 291 A CB 1.911 21.053 19.000 0.235 0.000 1.299 291 A HN 1.688 nan 8.150 nan 0.000 0.413 292 F N 1.033 121.197 119.950 0.356 0.000 2.556 292 F HA 0.773 5.295 4.527 -0.008 0.000 0.314 292 F C -0.142 175.767 175.800 0.183 0.000 1.106 292 F CA -0.014 58.160 58.000 0.291 0.000 0.911 292 F CB 1.877 41.004 39.000 0.212 0.000 1.190 292 F HN 0.979 nan 8.300 nan 0.000 0.448 293 A N 3.905 126.292 122.820 -0.722 0.000 2.566 293 A HA 0.734 5.049 4.320 -0.008 0.000 0.292 293 A C -1.779 175.293 177.584 -0.854 0.000 1.112 293 A CA -0.807 50.880 52.037 -0.583 0.000 0.707 293 A CB 1.378 20.243 19.000 -0.226 0.000 1.302 293 A HN 0.600 nan 8.150 nan 0.000 0.409 294 V N 1.514 121.221 119.914 -0.344 0.000 2.555 294 V HA 0.436 4.551 4.120 -0.008 0.000 0.286 294 V C 0.977 177.072 176.094 0.002 0.000 1.044 294 V CA 0.116 62.342 62.300 -0.122 0.000 1.026 294 V CB 1.241 33.102 31.823 0.063 0.000 0.981 294 V HN 0.926 nan 8.190 nan 0.000 0.480 295 S N 2.310 118.031 115.700 0.036 0.000 2.585 295 S HA 0.210 4.675 4.470 -0.008 0.000 0.277 295 S C 0.753 175.392 174.600 0.065 0.000 1.241 295 S CA -0.434 57.806 58.200 0.066 0.000 1.041 295 S CB 1.431 64.628 63.200 -0.005 0.000 0.987 295 S HN 0.860 nan 8.310 nan 0.000 0.512 296 D N 2.083 122.521 120.400 0.063 0.000 2.120 296 D HA -0.003 4.632 4.640 -0.008 0.000 0.202 296 D C 1.524 177.848 176.300 0.039 0.000 0.972 296 D CA 2.003 56.036 54.000 0.054 0.000 0.837 296 D CB 0.017 40.850 40.800 0.056 0.000 0.989 296 D HN 0.700 nan 8.370 nan 0.000 0.469 297 I N -3.136 117.446 120.570 0.021 0.000 3.971 297 I HA 0.341 4.506 4.170 -0.008 0.000 0.303 297 I C 0.315 176.450 176.117 0.030 0.000 1.233 297 I CA -0.043 61.269 61.300 0.020 0.000 1.346 297 I CB 0.471 38.472 38.000 0.002 0.000 1.273 297 I HN -0.003 nan 8.210 nan 0.000 0.448 298 S N -0.387 115.322 115.700 0.015 0.000 2.636 298 S HA 0.495 4.960 4.470 -0.008 0.000 0.268 298 S C -0.814 173.810 174.600 0.040 0.000 1.159 298 S CA -0.795 57.436 58.200 0.051 0.000 0.815 298 S CB 0.705 63.929 63.200 0.040 0.000 1.130 298 S HN 0.228 nan 8.310 nan 0.000 0.471 299 F N 2.058 121.986 119.950 -0.037 0.000 2.623 299 F HA 0.365 4.887 4.527 -0.008 0.000 0.383 299 F C 0.268 175.965 175.800 -0.170 0.000 1.077 299 F CA 0.786 58.747 58.000 -0.065 0.000 1.268 299 F CB 0.118 39.106 39.000 -0.019 0.000 1.053 299 F HN 0.656 nan 8.300 nan 0.000 0.571 300 Q N 4.248 123.349 119.800 -1.165 0.000 2.372 300 Q HA 0.425 4.760 4.340 -0.008 0.000 0.273 300 Q C -1.476 173.655 176.000 -1.449 0.000 1.078 300 Q CA -1.150 53.874 55.803 -1.297 0.000 0.806 300 Q CB 2.555 30.338 28.738 -1.593 0.000 1.332 300 Q HN 0.688 nan 8.270 nan 0.000 0.435 301 Q N 1.037 120.243 119.800 -0.990 0.000 2.345 301 Q HA 0.714 5.049 4.340 -0.008 0.000 0.275 301 Q C -1.549 174.260 176.000 -0.319 0.000 1.063 301 Q CA -0.497 54.976 55.803 -0.551 0.000 0.819 301 Q CB 1.815 30.353 28.738 -0.333 0.000 1.356 301 Q HN 0.573 nan 8.270 nan 0.000 0.418 302 I N 2.426 122.835 120.570 -0.269 0.000 2.447 302 I HA 0.652 4.817 4.170 -0.008 0.000 0.287 302 I C -0.959 175.070 176.117 -0.147 0.000 1.023 302 I CA -0.465 60.712 61.300 -0.205 0.000 1.083 302 I CB 2.060 39.941 38.000 -0.200 0.000 1.245 302 I HN 0.910 nan 8.210 nan 0.000 0.434 303 S N 5.089 120.588 115.700 -0.335 0.000 2.564 303 S HA 0.788 5.253 4.470 -0.008 0.000 0.274 303 S C -1.101 173.155 174.600 -0.574 0.000 1.124 303 S CA -0.758 57.304 58.200 -0.229 0.000 0.869 303 S CB 1.845 65.049 63.200 0.006 0.000 1.105 303 S HN 0.281 nan 8.310 nan 0.000 0.472 304 F N 0.312 120.334 119.950 0.120 0.000 2.547 304 F HA 0.637 5.159 4.527 -0.008 0.000 0.316 304 F C -0.650 175.093 175.800 -0.095 0.000 1.121 304 F CA -0.962 57.042 58.000 0.007 0.000 0.911 304 F CB 2.310 41.269 39.000 -0.068 0.000 1.179 304 F HN 0.455 nan 8.300 nan 0.000 0.443 305 V N 3.357 123.298 119.914 0.046 0.000 2.378 305 V HA 0.296 4.411 4.120 -0.008 0.000 0.288 305 V C -0.514 175.550 176.094 -0.050 0.000 1.016 305 V CA -1.206 61.022 62.300 -0.121 0.000 0.840 305 V CB 1.268 32.979 31.823 -0.187 0.000 0.994 305 V HN 0.836 nan 8.190 nan 0.000 0.431 306 N N 3.910 122.540 118.700 -0.117 0.000 2.714 306 N HA -0.255 4.480 4.740 -0.008 0.000 0.252 306 N C 1.031 176.502 175.510 -0.063 0.000 1.014 306 N CA 1.587 54.583 53.050 -0.091 0.000 0.735 306 N CB -1.201 37.251 38.487 -0.058 0.000 0.924 306 N HN 1.466 nan 8.380 nan 0.000 0.540 307 S N -3.409 112.255 115.700 -0.059 0.000 2.691 307 S HA -0.296 4.169 4.470 -0.008 0.000 0.262 307 S C 0.207 174.830 174.600 0.038 0.000 1.284 307 S CA 1.055 59.214 58.200 -0.068 0.000 1.372 307 S CB -2.134 60.998 63.200 -0.114 0.000 1.693 307 S HN 0.489 nan 8.310 nan 0.000 0.647 308 I N 2.816 123.417 120.570 0.052 0.000 2.496 308 I HA 0.539 4.704 4.170 -0.008 0.000 0.285 308 I C 1.007 177.229 176.117 0.175 0.000 1.080 308 I CA 0.225 61.546 61.300 0.035 0.000 1.404 308 I CB 0.988 38.926 38.000 -0.103 0.000 1.403 308 I HN 0.503 nan 8.210 nan 0.000 0.539 309 A N 4.578 127.492 122.820 0.157 0.000 2.410 309 A HA 0.306 4.621 4.320 -0.008 0.000 0.292 309 A C 0.631 178.201 177.584 -0.022 0.000 1.232 309 A CA -0.460 51.620 52.037 0.072 0.000 0.893 309 A CB -0.595 18.489 19.000 0.141 0.000 1.131 309 A HN 0.776 nan 8.150 nan 0.000 0.530 310 T N 1.711 116.253 114.554 -0.020 0.000 3.688 310 T HA 0.357 4.702 4.350 -0.008 0.000 0.307 310 T C 0.765 175.498 174.700 0.055 0.000 1.382 310 T CA 0.019 62.172 62.100 0.088 0.000 1.136 310 T CB -1.054 67.981 68.868 0.278 0.000 1.207 310 T HN 0.784 nan 8.240 nan 0.000 0.854 314 G N -1.917 106.990 108.800 0.178 0.000 2.265 314 G HA2 0.401 4.356 3.960 -0.008 0.000 0.246 314 G HA3 0.401 4.356 3.960 -0.008 0.000 0.246 314 G C 1.128 176.195 174.900 0.279 0.000 1.299 314 G CA 0.995 46.245 45.100 0.251 0.000 1.117 314 G HN 1.943 nan 8.290 nan 0.000 0.485 315 T N -1.246 113.527 114.554 0.365 0.000 2.833 315 T HA -0.130 4.215 4.350 -0.008 0.000 0.269 315 T C 2.025 177.079 174.700 0.591 0.000 1.054 315 T CA 2.563 64.892 62.100 0.381 0.000 1.135 315 T CB -0.583 68.484 68.868 0.332 0.000 0.869 315 T HN 1.119 nan 8.240 nan 0.000 0.466 316 H N 1.362 120.692 119.070 0.432 0.000 2.363 316 H HA 0.126 4.677 4.556 -0.008 0.000 0.301 316 H C 2.184 177.789 175.328 0.461 0.000 1.074 316 H CA 1.094 57.452 56.048 0.517 0.000 1.354 316 H CB -1.301 28.590 29.762 0.215 0.000 1.397 316 H HN 0.336 nan 8.280 nan 0.000 0.516 317 V N 2.387 122.135 119.914 -0.277 0.000 2.295 317 V HA -0.272 3.843 4.120 -0.008 0.000 0.246 317 V C 2.211 178.361 176.094 0.092 0.000 1.049 317 V CA 2.027 64.266 62.300 -0.103 0.000 1.024 317 V CB -0.582 31.160 31.823 -0.135 0.000 0.648 317 V HN 0.379 nan 8.190 nan 0.000 0.447 318 N N -0.394 118.375 118.700 0.116 0.000 2.120 318 N HA -0.201 4.534 4.740 -0.008 0.000 0.188 318 N C 1.754 177.362 175.510 0.163 0.000 1.024 318 N CA 1.658 54.770 53.050 0.103 0.000 0.852 318 N CB -0.642 37.906 38.487 0.101 0.000 1.003 318 N HN 0.616 nan 8.380 nan 0.000 0.424 319 Y N 1.726 122.093 120.300 0.112 0.000 2.165 319 Y HA -0.148 4.397 4.550 -0.008 0.000 0.286 319 Y C 1.964 177.884 175.900 0.032 0.000 1.155 319 Y CA 1.195 59.346 58.100 0.084 0.000 1.164 319 Y CB -0.324 38.260 38.460 0.207 0.000 0.978 319 Y HN -0.073 nan 8.280 nan 0.000 0.513 320 I N -0.033 120.518 120.570 -0.032 0.000 2.193 320 I HA -0.223 3.942 4.170 -0.008 0.000 0.240 320 I C 2.601 178.694 176.117 -0.039 0.000 1.084 320 I CA 2.003 63.223 61.300 -0.133 0.000 1.365 320 I CB -1.961 36.063 38.000 0.042 0.000 1.064 320 I HN 0.378 nan 8.210 nan 0.000 0.410 321 T N -1.075 113.503 114.554 0.040 0.000 2.746 321 T HA -0.177 4.168 4.350 -0.008 0.000 0.267 321 T C 1.582 176.271 174.700 -0.019 0.000 1.039 321 T CA 1.460 63.581 62.100 0.035 0.000 1.142 321 T CB -0.491 68.365 68.868 -0.021 0.000 0.866 321 T HN 0.132 nan 8.240 nan 0.000 0.444 322 D N 1.484 121.868 120.400 -0.027 0.000 2.133 322 D HA -0.108 4.527 4.640 -0.008 0.000 0.195 322 D C 2.454 178.728 176.300 -0.043 0.000 0.997 322 D CA 1.289 55.272 54.000 -0.029 0.000 0.840 322 D CB -0.412 40.389 40.800 0.003 0.000 0.947 322 D HN 0.592 nan 8.370 nan 0.000 0.452 323 Q N -0.182 119.572 119.800 -0.077 0.000 2.050 323 Q HA -0.098 4.237 4.340 -0.008 0.000 0.202 323 Q C 2.494 178.456 176.000 -0.062 0.000 0.980 323 Q CA 0.875 56.621 55.803 -0.095 0.000 0.840 323 Q CB -0.053 28.576 28.738 -0.181 0.000 0.898 323 Q HN 0.357 nan 8.270 nan 0.000 0.424 324 I N -0.187 120.358 120.570 -0.041 0.000 2.202 324 I HA -0.240 3.925 4.170 -0.008 0.000 0.242 324 I C 2.208 178.305 176.117 -0.034 0.000 1.091 324 I CA 0.766 62.053 61.300 -0.023 0.000 1.368 324 I CB -0.204 37.810 38.000 0.024 0.000 1.058 324 I HN 0.038 nan 8.210 nan 0.000 0.410 325 V N 0.922 120.820 119.914 -0.027 0.000 2.343 325 V HA -0.308 3.807 4.120 -0.008 0.000 0.247 325 V C 2.509 178.573 176.094 -0.050 0.000 1.051 325 V CA 1.878 64.155 62.300 -0.039 0.000 1.036 325 V CB -0.679 31.119 31.823 -0.042 0.000 0.654 325 V HN 0.389 nan 8.190 nan 0.000 0.451 326 K N 0.346 120.719 120.400 -0.045 0.000 2.032 326 K HA -0.291 4.024 4.320 -0.008 0.000 0.209 326 K C 2.253 178.826 176.600 -0.046 0.000 1.048 326 K CA 2.065 58.327 56.287 -0.043 0.000 0.927 326 K CB -0.143 32.335 32.500 -0.037 0.000 0.712 326 K HN 0.276 nan 8.250 nan 0.000 0.441 327 K N 1.136 121.508 120.400 -0.047 0.000 2.057 327 K HA -0.043 4.272 4.320 -0.008 0.000 0.206 327 K C 1.791 178.358 176.600 -0.055 0.000 1.050 327 K CA 1.415 57.675 56.287 -0.045 0.000 0.935 327 K CB -0.267 32.207 32.500 -0.042 0.000 0.715 327 K HN 0.220 nan 8.250 nan 0.000 0.439 328 I N 0.417 120.946 120.570 -0.069 0.000 2.264 328 I HA -0.281 3.884 4.170 -0.008 0.000 0.248 328 I C 2.400 178.453 176.117 -0.106 0.000 1.111 328 I CA 1.397 62.642 61.300 -0.092 0.000 1.382 328 I CB -0.452 37.487 38.000 -0.101 0.000 1.060 328 I HN 0.257 nan 8.210 nan 0.000 0.418 329 S N 0.564 116.209 115.700 -0.091 0.000 2.370 329 S HA -0.229 4.236 4.470 -0.008 0.000 0.226 329 S C 1.887 176.442 174.600 -0.075 0.000 1.033 329 S CA 1.723 59.868 58.200 -0.092 0.000 1.011 329 S CB -0.217 62.938 63.200 -0.076 0.000 0.852 329 S HN 0.461 nan 8.310 nan 0.000 0.457 330 E N 0.540 120.707 120.200 -0.055 0.000 2.085 330 E HA -0.136 4.209 4.350 -0.008 0.000 0.194 330 E C 2.061 178.643 176.600 -0.031 0.000 0.994 330 E CA 1.595 57.973 56.400 -0.037 0.000 0.801 330 E CB -0.331 29.352 29.700 -0.028 0.000 0.743 330 E HN 0.580 nan 8.360 nan 0.000 0.453 331 I N 1.014 121.562 120.570 -0.037 0.000 2.163 331 I HA -0.290 3.875 4.170 -0.008 0.000 0.243 331 I C 2.343 178.452 176.117 -0.013 0.000 1.085 331 I CA 1.131 62.424 61.300 -0.010 0.000 1.347 331 I CB -0.271 37.723 38.000 -0.011 0.000 1.044 331 I HN 0.098 nan 8.210 nan 0.000 0.408 332 L N 0.366 121.524 121.223 -0.108 0.000 2.141 332 L HA -0.174 4.161 4.340 -0.008 0.000 0.209 332 L C 2.605 179.440 176.870 -0.059 0.000 1.094 332 L CA 1.118 55.858 54.840 -0.167 0.000 0.763 332 L CB -0.573 41.317 42.059 -0.282 0.000 0.908 332 L HN 0.209 nan 8.230 nan 0.000 0.437 333 K N 1.151 121.523 120.400 -0.046 0.000 2.097 333 K HA -0.122 4.193 4.320 -0.008 0.000 0.206 333 K C 0.908 177.511 176.600 0.005 0.000 1.049 333 K CA 1.558 57.831 56.287 -0.023 0.000 0.933 333 K CB 0.157 32.641 32.500 -0.026 0.000 0.717 333 K HN 0.248 nan 8.250 nan 0.000 0.442 340 V N 4.384 124.234 119.914 -0.106 0.000 2.357 340 V HA 0.423 4.538 4.120 -0.008 0.000 0.284 340 V C -0.322 175.660 176.094 -0.188 0.000 1.018 340 V CA -0.830 61.372 62.300 -0.163 0.000 0.841 340 V CB 1.269 32.981 31.823 -0.186 0.000 0.991 340 V HN 0.402 nan 8.190 nan 0.000 0.437 341 K N 2.509 122.745 120.400 -0.273 0.000 2.237 341 K HA 0.284 4.599 4.320 -0.008 0.000 0.270 341 K C 1.185 177.582 176.600 -0.339 0.000 1.015 341 K CA -0.268 55.849 56.287 -0.283 0.000 0.949 341 K CB 0.907 33.221 32.500 -0.309 0.000 0.976 341 K HN 0.630 nan 8.250 nan 0.000 0.472 342 S N 1.757 117.359 115.700 -0.163 0.000 2.387 342 S HA -0.208 4.257 4.470 -0.008 0.000 0.230 342 S C 1.644 176.186 174.600 -0.098 0.000 1.035 342 S CA 1.813 59.949 58.200 -0.107 0.000 1.014 342 S CB -0.397 62.783 63.200 -0.034 0.000 0.836 342 S HN 0.693 nan 8.310 nan 0.000 0.466 343 F N 2.070 121.997 119.950 -0.038 0.000 2.216 343 F HA -0.069 4.453 4.527 -0.008 0.000 0.300 343 F C 2.115 177.908 175.800 -0.013 0.000 1.085 343 F CA 0.968 58.948 58.000 -0.034 0.000 1.326 343 F CB -0.909 38.075 39.000 -0.026 0.000 1.027 343 F HN 0.091 nan 8.300 nan 0.000 0.497 344 Q N 1.150 120.559 119.800 -0.652 0.000 2.119 344 Q HA -0.095 4.240 4.340 -0.008 0.000 0.201 344 Q C 2.510 178.436 176.000 -0.124 0.000 0.972 344 Q CA 1.932 57.506 55.803 -0.381 0.000 0.847 344 Q CB -0.354 28.074 28.738 -0.516 0.000 0.903 344 Q HN 0.591 nan 8.270 nan 0.000 0.433 345 I N 0.725 121.218 120.570 -0.128 0.000 2.163 345 I HA -0.256 3.909 4.170 -0.008 0.000 0.240 345 I C 2.614 178.759 176.117 0.047 0.000 1.081 345 I CA 1.077 62.352 61.300 -0.043 0.000 1.353 345 I CB -0.325 37.633 38.000 -0.070 0.000 1.054 345 I HN 0.105 nan 8.210 nan 0.000 0.407 346 K N 1.035 121.454 120.400 0.032 0.000 2.063 346 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 346 K C 1.636 178.351 176.600 0.192 0.000 1.048 346 K CA 1.502 57.821 56.287 0.052 0.000 0.928 346 K CB -0.080 32.356 32.500 -0.106 0.000 0.713 346 K HN 0.293 nan 8.250 nan 0.000 0.442 347 N N 1.233 120.042 118.700 0.182 0.000 2.521 347 N HA -0.032 4.703 4.740 -0.008 0.000 0.188 347 N C -0.123 175.494 175.510 0.179 0.000 1.146 347 N CA 0.338 53.521 53.050 0.222 0.000 0.893 347 N CB 0.051 38.667 38.487 0.215 0.000 0.975 347 N HN 0.271 nan 8.380 nan 0.000 0.451 351 I N 6.143 126.800 120.570 0.144 0.000 2.412 351 I HA 0.555 4.720 4.170 -0.008 0.000 0.296 351 I C -1.463 174.664 176.117 0.016 0.000 0.987 351 I CA -0.316 61.116 61.300 0.220 0.000 1.180 351 I CB 1.107 39.320 38.000 0.354 0.000 1.340 351 I HN 0.374 nan 8.210 nan 0.000 0.455 352 F N 7.303 127.389 119.950 0.226 0.000 2.458 352 F HA 0.628 5.150 4.527 -0.008 0.000 0.336 352 F C -0.282 175.759 175.800 0.401 0.000 1.114 352 F CA -0.542 57.624 58.000 0.278 0.000 0.987 352 F CB 1.293 40.420 39.000 0.213 0.000 1.130 352 F HN 0.116 nan 8.300 nan 0.000 0.458 353 I N 2.739 123.627 120.570 0.530 0.000 2.534 353 I HA 0.294 4.459 4.170 -0.008 0.000 0.288 353 I C -1.091 175.123 176.117 0.161 0.000 1.077 353 I CA -0.694 60.819 61.300 0.355 0.000 1.051 353 I CB 2.179 40.352 38.000 0.290 0.000 1.234 353 I HN 0.466 nan 8.210 nan 0.000 0.425 354 N N 5.950 124.526 118.700 -0.207 0.000 2.483 354 N HA 0.653 5.388 4.740 -0.008 0.000 0.267 354 N C -1.154 174.128 175.510 -0.381 0.000 0.998 354 N CA -0.395 52.373 53.050 -0.470 0.000 0.918 354 N CB 1.355 39.059 38.487 -1.306 0.000 1.215 354 N HN 0.770 nan 8.380 nan 0.000 0.500 355 C N 2.170 121.220 119.300 -0.417 0.000 2.994 355 C HA 0.729 5.184 4.460 -0.008 0.000 0.304 355 C C -1.012 173.611 174.990 -0.611 0.000 1.273 355 C CA -1.220 57.335 59.018 -0.773 0.000 1.537 355 C CB 0.296 27.141 27.740 -1.493 0.000 2.001 355 C HN 0.541 nan 8.230 nan 0.000 0.471 356 L N 2.635 123.459 121.223 -0.664 0.000 2.333 356 L HA 0.672 5.007 4.340 -0.008 0.000 0.280 356 L C -0.595 176.024 176.870 -0.418 0.000 1.004 356 L CA -0.518 54.073 54.840 -0.414 0.000 0.820 356 L CB 1.412 43.314 42.059 -0.262 0.000 1.247 356 L HN 0.572 nan 8.230 nan 0.000 0.416 357 I N 2.198 122.573 120.570 -0.325 0.000 2.465 357 I HA 0.313 4.478 4.170 -0.008 0.000 0.291 357 I C 0.120 176.163 176.117 -0.122 0.000 1.014 357 I CA -0.591 60.550 61.300 -0.265 0.000 1.093 357 I CB 2.046 39.806 38.000 -0.401 0.000 1.267 357 I HN 0.634 nan 8.210 nan 0.000 0.431 358 E N 4.952 125.128 120.200 -0.040 0.000 2.344 358 E HA 0.076 4.421 4.350 -0.008 0.000 0.270 358 E C -0.255 176.338 176.600 -0.012 0.000 1.021 358 E CA -0.136 56.257 56.400 -0.011 0.000 0.887 358 E CB 0.232 29.946 29.700 0.023 0.000 0.997 358 E HN 0.343 nan 8.360 nan 0.000 0.429 359 N N 2.344 121.040 118.700 -0.008 0.000 2.700 359 N HA -0.134 4.601 4.740 -0.008 0.000 0.265 359 N C -2.489 173.008 175.510 -0.021 0.000 0.975 359 N CA 0.428 53.480 53.050 0.004 0.000 0.800 359 N CB -1.223 37.273 38.487 0.015 0.000 0.908 359 N HN 0.373 nan 8.380 nan 0.000 0.551 360 P HA 0.298 nan 4.420 nan 0.000 0.272 360 P C -0.548 176.592 177.300 -0.265 0.000 1.223 360 P CA -0.180 62.781 63.100 -0.232 0.000 0.784 360 P CB 0.964 32.459 31.700 -0.342 0.000 0.923 361 A N 2.022 124.586 122.820 -0.427 0.000 2.374 361 A HA 0.798 5.113 4.320 -0.008 0.000 0.317 361 A C -1.065 176.188 177.584 -0.550 0.000 1.094 361 A CA -0.516 51.354 52.037 -0.278 0.000 0.765 361 A CB 0.736 19.675 19.000 -0.100 0.000 1.268 361 A HN 0.404 nan 8.150 nan 0.000 0.438 362 F N -0.587 119.375 119.950 0.020 0.000 2.631 362 F HA 0.451 4.973 4.527 -0.008 0.000 0.328 362 F C 1.870 177.681 175.800 0.018 0.000 1.067 362 F CA 0.119 58.130 58.000 0.017 0.000 0.969 362 F CB 1.895 40.897 39.000 0.003 0.000 1.332 362 F HN 0.639 nan 8.300 nan 0.000 0.490 363 T N -2.846 111.838 114.554 0.218 0.000 2.915 363 T HA 0.077 4.422 4.350 -0.008 0.000 0.269 363 T C 0.528 175.278 174.700 0.083 0.000 1.071 363 T CA 1.095 63.265 62.100 0.116 0.000 1.132 363 T CB -0.348 68.575 68.868 0.091 0.000 0.878 363 T HN 0.618 nan 8.240 nan 0.000 0.479 364 S N -0.787 114.969 115.700 0.094 0.000 2.688 364 S HA 0.455 4.920 4.470 -0.008 0.000 0.275 364 S C 0.503 175.104 174.600 0.000 0.000 1.175 364 S CA -0.518 57.691 58.200 0.014 0.000 0.818 364 S CB 1.634 64.812 63.200 -0.036 0.000 1.157 364 S HN 0.006 nan 8.310 nan 0.000 0.482 365 Q N 1.153 120.920 119.800 -0.055 0.000 2.234 365 Q HA -0.063 4.272 4.340 -0.008 0.000 0.206 365 Q C 1.869 177.804 176.000 -0.108 0.000 0.980 365 Q CA 2.880 58.651 55.803 -0.054 0.000 0.869 365 Q CB -1.152 27.541 28.738 -0.075 0.000 0.912 365 Q HN 0.967 nan 8.270 nan 0.000 0.436 366 T N -2.270 112.216 114.554 -0.113 0.000 3.007 366 T HA -0.079 4.266 4.350 -0.008 0.000 0.270 366 T C 0.445 175.005 174.700 -0.234 0.000 1.107 366 T CA 0.780 62.795 62.100 -0.142 0.000 1.118 366 T CB -0.305 68.504 68.868 -0.098 0.000 0.889 366 T HN 0.475 nan 8.240 nan 0.000 0.506 367 K N 0.725 120.944 120.400 -0.301 0.000 3.071 367 K HA -0.216 4.099 4.320 -0.008 0.000 0.265 367 K C 0.526 176.918 176.600 -0.346 0.000 1.060 367 K CA 0.972 56.848 56.287 -0.686 0.000 0.767 367 K CB -1.508 30.200 32.500 -1.319 0.000 1.241 367 K HN 0.625 nan 8.250 nan 0.000 0.486 368 E N 0.493 120.645 120.200 -0.081 0.000 2.371 368 E HA -0.069 4.276 4.350 -0.008 0.000 0.194 368 E C 0.549 177.236 176.600 0.145 0.000 1.012 368 E CA 0.475 56.884 56.400 0.016 0.000 0.860 368 E CB 0.261 29.970 29.700 0.014 0.000 0.811 368 E HN 0.344 nan 8.360 nan 0.000 0.502 369 Q N 1.246 121.195 119.800 0.248 0.000 2.275 369 Q HA 0.266 4.601 4.340 -0.008 0.000 0.266 369 Q C -1.604 174.609 176.000 0.355 0.000 1.002 369 Q CA -0.677 55.296 55.803 0.283 0.000 0.761 369 Q CB 1.342 30.188 28.738 0.179 0.000 1.255 369 Q HN 0.038 nan 8.270 nan 0.000 0.446 370 L N 3.695 125.084 121.223 0.276 0.000 2.380 370 L HA 0.309 4.644 4.340 -0.008 0.000 0.273 370 L C 0.777 177.657 176.870 0.018 0.000 1.138 370 L CA 0.979 55.785 54.840 -0.056 0.000 0.832 370 L CB 1.181 43.112 42.059 -0.214 0.000 1.124 370 L HN 0.876 nan 8.230 nan 0.000 0.454 371 T N -1.463 113.036 114.554 -0.092 0.000 2.975 371 T HA 0.140 4.485 4.350 -0.008 0.000 0.257 371 T C 0.733 175.432 174.700 -0.002 0.000 1.003 371 T CA 0.044 62.140 62.100 -0.006 0.000 0.932 371 T CB -0.406 68.459 68.868 -0.005 0.000 1.087 371 T HN 0.563 nan 8.240 nan 0.000 0.512 372 T N 4.060 118.597 114.554 -0.028 0.000 2.905 372 T HA 0.134 4.479 4.350 -0.008 0.000 0.299 372 T C 0.392 175.143 174.700 0.085 0.000 1.024 372 T CA 0.086 62.213 62.100 0.044 0.000 1.151 372 T CB 0.236 69.159 68.868 0.092 0.000 0.987 372 T HN 0.381 nan 8.240 nan 0.000 0.535 373 R N 2.568 123.033 120.500 -0.058 0.000 2.590 373 R HA 0.126 4.461 4.340 -0.008 0.000 0.274 373 R C 1.620 177.563 176.300 -0.596 0.000 1.061 373 R CA -0.613 55.356 56.100 -0.219 0.000 1.081 373 R CB 0.267 30.463 30.300 -0.173 0.000 0.984 373 R HN 0.402 nan 8.270 nan 0.000 0.448 374 V N 3.525 122.843 119.914 -0.994 0.000 2.277 374 V HA -0.387 3.728 4.120 -0.008 0.000 0.253 374 V C 2.255 177.739 176.094 -1.016 0.000 1.067 374 V CA 2.517 63.758 62.300 -1.764 0.000 1.047 374 V CB -0.682 30.395 31.823 -1.245 0.000 0.649 374 V HN 0.844 nan 8.190 nan 0.000 0.447 375 K N -0.067 120.018 120.400 -0.526 0.000 2.360 375 K HA -0.168 4.147 4.320 -0.008 0.000 0.201 375 K C 0.978 177.476 176.600 -0.171 0.000 1.046 375 K CA 1.965 58.084 56.287 -0.281 0.000 0.945 375 K CB -0.207 32.181 32.500 -0.187 0.000 0.750 375 K HN 0.407 nan 8.250 nan 0.000 0.464 376 D N -0.288 120.009 120.400 -0.171 0.000 2.363 376 D HA 0.065 4.700 4.640 -0.008 0.000 0.214 376 D C 0.736 177.119 176.300 0.139 0.000 1.093 376 D CA -0.075 53.913 54.000 -0.020 0.000 0.837 376 D CB 0.091 40.880 40.800 -0.018 0.000 0.948 376 D HN 0.086 nan 8.370 nan 0.000 0.507 377 F N 1.184 121.120 119.950 -0.025 0.000 2.216 377 F HA 0.030 4.552 4.527 -0.008 0.000 0.300 377 F C 2.302 178.128 175.800 0.043 0.000 1.085 377 F CA 1.243 59.260 58.000 0.027 0.000 1.326 377 F CB -0.674 38.393 39.000 0.111 0.000 1.027 377 F HN 0.183 nan 8.300 nan 0.000 0.497 378 G N -0.307 108.632 108.800 0.232 0.000 2.175 378 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.244 378 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.244 378 G C 0.220 175.228 174.900 0.179 0.000 0.982 378 G CA 0.503 45.693 45.100 0.150 0.000 0.641 378 G HN 0.811 nan 8.290 nan 0.000 0.527 379 S N -1.874 113.992 115.700 0.277 0.000 2.615 379 S HA 0.814 5.279 4.470 -0.008 0.000 0.268 379 S C -0.840 173.955 174.600 0.325 0.000 1.146 379 S CA -0.882 57.499 58.200 0.302 0.000 0.818 379 S CB 1.955 65.402 63.200 0.411 0.000 1.111 379 S HN 0.604 nan 8.310 nan 0.000 0.465 380 R N -0.890 119.728 120.500 0.198 0.000 2.892 380 R HA 0.778 5.113 4.340 -0.008 0.000 0.265 380 R C -1.351 174.842 176.300 -0.178 0.000 1.025 380 R CA -0.796 55.352 56.100 0.080 0.000 0.982 380 R CB 1.895 32.230 30.300 0.058 0.000 1.185 380 R HN 0.777 nan 8.270 nan 0.000 0.484 381 C N 1.986 121.117 119.300 -0.282 0.000 3.287 381 C HA 0.296 4.751 4.460 -0.008 0.000 0.260 381 C C -0.968 173.756 174.990 -0.443 0.000 1.133 381 C CA -0.508 58.153 59.018 -0.595 0.000 1.402 381 C CB -0.341 26.585 27.740 -1.357 0.000 1.832 381 C HN 0.711 nan 8.230 nan 0.000 0.509 382 E N 3.934 123.990 120.200 -0.239 0.000 2.070 382 E HA 0.313 4.658 4.350 -0.008 0.000 0.282 382 E C 0.339 176.822 176.600 -0.196 0.000 1.104 382 E CA -0.188 56.094 56.400 -0.197 0.000 0.876 382 E CB 0.257 29.897 29.700 -0.100 0.000 1.055 382 E HN 0.576 nan 8.360 nan 0.000 0.401 383 I N 6.011 126.444 120.570 -0.227 0.000 2.587 383 I HA 0.050 4.215 4.170 -0.008 0.000 0.284 383 I C -1.795 174.268 176.117 -0.089 0.000 1.134 383 I CA -1.815 59.377 61.300 -0.180 0.000 1.410 383 I CB -0.237 37.674 38.000 -0.149 0.000 1.392 383 I HN 0.264 nan 8.210 nan 0.000 0.545 384 P HA 0.123 nan 4.420 nan 0.000 0.268 384 P C 1.147 178.468 177.300 0.034 0.000 1.205 384 P CA -0.299 62.796 63.100 -0.008 0.000 0.771 384 P CB 0.815 32.519 31.700 0.008 0.000 0.858 385 L N 1.371 122.603 121.223 0.015 0.000 2.079 385 L HA -0.187 4.148 4.340 -0.008 0.000 0.210 385 L C 2.058 178.943 176.870 0.024 0.000 1.081 385 L CA 1.466 56.314 54.840 0.013 0.000 0.752 385 L CB -0.523 41.536 42.059 -0.000 0.000 0.896 385 L HN 0.455 nan 8.230 nan 0.000 0.433 386 E N -0.624 119.598 120.200 0.037 0.000 2.153 386 E HA -0.244 4.101 4.350 -0.008 0.000 0.194 386 E C 1.901 178.531 176.600 0.049 0.000 0.988 386 E CA 1.157 57.578 56.400 0.035 0.000 0.811 386 E CB -0.224 29.499 29.700 0.039 0.000 0.746 386 E HN 0.518 nan 8.360 nan 0.000 0.466 387 Y N 0.897 121.170 120.300 -0.044 0.000 2.200 387 Y HA -0.115 4.430 4.550 -0.008 0.000 0.290 387 Y C 2.146 177.993 175.900 -0.089 0.000 1.137 387 Y CA 1.217 59.284 58.100 -0.054 0.000 1.163 387 Y CB -0.155 38.273 38.460 -0.054 0.000 0.988 387 Y HN -0.079 nan 8.280 nan 0.000 0.518 388 I N 0.203 120.770 120.570 -0.004 0.000 2.394 388 I HA -0.307 3.858 4.170 -0.008 0.000 0.251 388 I C 1.835 177.860 176.117 -0.153 0.000 1.136 388 I CA 1.033 62.262 61.300 -0.119 0.000 1.425 388 I CB -0.461 37.511 38.000 -0.046 0.000 1.079 388 I HN 0.243 nan 8.210 nan 0.000 0.425 389 N N 1.243 119.888 118.700 -0.092 0.000 2.104 389 N HA -0.184 4.551 4.740 -0.008 0.000 0.190 389 N C 1.734 177.179 175.510 -0.108 0.000 1.024 389 N CA 1.336 54.342 53.050 -0.073 0.000 0.853 389 N CB -0.184 38.282 38.487 -0.036 0.000 1.008 389 N HN 0.372 nan 8.380 nan 0.000 0.424 390 K N 0.164 120.463 120.400 -0.167 0.000 2.057 390 K HA 0.034 4.349 4.320 -0.008 0.000 0.206 390 K C 1.042 177.502 176.600 -0.234 0.000 1.050 390 K CA 0.366 56.542 56.287 -0.184 0.000 0.935 390 K CB 0.032 32.400 32.500 -0.221 0.000 0.715 390 K HN 0.143 nan 8.250 nan 0.000 0.439 394 T N -0.901 113.689 114.554 0.059 0.000 2.770 394 T HA 0.142 4.487 4.350 -0.008 0.000 0.281 394 T C 0.890 175.662 174.700 0.119 0.000 0.981 394 T CA -0.179 61.989 62.100 0.114 0.000 0.955 394 T CB 0.748 69.749 68.868 0.222 0.000 1.060 394 T HN -0.143 nan 8.240 nan 0.000 0.531 395 D N -0.329 120.147 120.400 0.127 0.000 2.311 395 D HA -0.061 4.574 4.640 -0.008 0.000 0.212 395 D C 1.856 178.229 176.300 0.122 0.000 0.972 395 D CA 0.472 54.539 54.000 0.112 0.000 0.887 395 D CB -0.302 40.557 40.800 0.098 0.000 0.915 395 D HN 0.496 nan 8.370 nan 0.000 0.497 396 L N 0.591 121.908 121.223 0.158 0.000 2.012 396 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 396 L C 2.231 179.148 176.870 0.078 0.000 1.073 396 L CA 1.759 56.686 54.840 0.144 0.000 0.748 396 L CB -0.185 42.007 42.059 0.221 0.000 0.891 396 L HN -0.010 nan 8.230 nan 0.000 0.431 397 A N -1.208 121.664 122.820 0.086 0.000 1.898 397 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 397 A C 2.227 179.941 177.584 0.216 0.000 1.181 397 A CA 2.161 54.262 52.037 0.106 0.000 0.620 397 A CB -1.102 18.013 19.000 0.191 0.000 0.819 397 A HN 0.520 nan 8.150 nan 0.000 0.442 398 T N 0.195 114.862 114.554 0.189 0.000 2.788 398 T HA -0.063 4.282 4.350 -0.008 0.000 0.268 398 T C 1.270 176.053 174.700 0.137 0.000 1.044 398 T CA 1.041 63.248 62.100 0.179 0.000 1.139 398 T CB -0.198 68.737 68.868 0.113 0.000 0.867 398 T HN 0.473 nan 8.240 nan 0.000 0.454 402 E N 0.636 120.922 120.200 0.142 0.000 2.170 402 E HA 0.046 4.391 4.350 -0.008 0.000 0.191 402 E C 1.947 178.575 176.600 0.047 0.000 0.981 402 E CA 1.184 57.635 56.400 0.086 0.000 0.830 402 E CB 0.246 29.986 29.700 0.066 0.000 0.775 402 E HN 0.370 nan 8.360 nan 0.000 0.470 403 I N 0.872 121.451 120.570 0.016 0.000 2.286 403 I HA -0.195 3.970 4.170 -0.008 0.000 0.245 403 I C 2.438 178.548 176.117 -0.011 0.000 1.104 403 I CA 0.824 62.117 61.300 -0.013 0.000 1.397 403 I CB -0.142 37.825 38.000 -0.055 0.000 1.072 403 I HN 0.073 nan 8.210 nan 0.000 0.417 404 A N -0.122 122.690 122.820 -0.013 0.000 1.855 404 A HA -0.083 4.232 4.320 -0.008 0.000 0.215 404 A C 1.193 178.807 177.584 0.050 0.000 1.191 404 A CA 1.257 53.297 52.037 0.005 0.000 0.613 404 A CB -0.329 18.667 19.000 -0.007 0.000 0.829 404 A HN 0.275 nan 8.150 nan 0.000 0.442 405 D N 0.000 120.457 120.400 0.095 0.000 6.856 405 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 405 D CA 0.000 54.050 54.000 0.084 0.000 0.868 405 D CB 0.000 40.867 40.800 0.111 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683