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 1yiz_1_B DATA FIRST_RESID 12 DATA SEQUENCE KFDLPKRYQG STKSVWVEYI QLAAQYKPLN LGQGFPDYHA PKYALNALAA DATA SEQUENCE AANSPDPLAN QYTRGFGHPR LVQALSKLYS QLVDRTINPM TEVLVTVGAY DATA SEQUENCE EALYATIQGH VDEGDEVIII EPFFDCYEPM VKAAGGIPRF IPLKPNKTGG DATA SEQUENCE TISSADWVLD NNELEALFNE KTKMIIINTP HNPLGKVMDR AELEVVANLC DATA SEQUENCE KKWNVLCVSD EVYEHMVFEP FEHIRICTLP GMWERTITIG SAGXTFSLTG DATA SEQUENCE WKIGWAYGPE ALLKNLQMVH QNCVYTCATP IQEAIAVGFE TELKRLKSPE DATA SEQUENCE CYFNSISGEL MAKRDYMASF LAEVGMNPTV PQGGYFMVAD WSSLDSKVDL DATA SEQUENCE TQETDARKDY RFTKWMTKSV GLQGIPPSAF YSEPNKHLGE DFVRYCFFKK DATA SEQUENCE DENLQKAAEI LRKWKGSS 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.523 176.600 -0.128 0.000 0.988 12 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 12 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 13 F N -0.923 119.037 119.950 0.016 0.000 2.364 13 F HA 0.759 5.292 4.527 0.011 0.000 0.316 13 F C -0.081 175.734 175.800 0.024 0.000 1.133 13 F CA -0.752 57.260 58.000 0.019 0.000 1.051 13 F CB 0.773 39.785 39.000 0.020 0.000 1.342 13 F HN -0.034 nan 8.300 nan 0.000 0.507 14 D N 0.647 121.266 120.400 0.366 0.000 2.879 14 D HA 0.325 4.980 4.640 0.026 0.000 0.236 14 D C -1.057 175.333 176.300 0.151 0.000 1.171 14 D CA -0.538 53.596 54.000 0.222 0.000 0.868 14 D CB 2.121 43.001 40.800 0.134 0.000 1.598 14 D HN 0.557 nan 8.370 nan 0.000 0.497 15 L N 0.939 122.248 121.223 0.143 0.000 2.407 15 L HA 0.492 4.848 4.340 0.026 0.000 0.261 15 L C -2.139 174.798 176.870 0.111 0.000 1.108 15 L CA -1.807 53.098 54.840 0.109 0.000 0.995 15 L CB -0.110 42.030 42.059 0.134 0.000 1.349 15 L HN 0.147 nan 8.230 nan 0.000 0.423 16 P HA -0.015 nan 4.420 nan 0.000 0.259 16 P C 0.936 178.251 177.300 0.025 0.000 1.307 16 P CA 0.509 63.638 63.100 0.048 0.000 0.768 16 P CB 0.094 31.815 31.700 0.034 0.000 1.199 17 K N 0.901 121.324 120.400 0.038 0.000 2.630 17 K HA 0.033 4.368 4.320 0.026 0.000 0.204 17 K C 0.130 176.634 176.600 -0.161 0.000 1.024 17 K CA -0.026 56.246 56.287 -0.024 0.000 1.157 17 K CB -0.448 32.088 32.500 0.060 0.000 0.899 17 K HN -0.183 nan 8.250 nan 0.000 0.501 18 R N -0.375 120.074 120.500 -0.084 0.000 3.332 18 R HA -0.211 4.144 4.340 0.026 0.000 0.263 18 R C -1.159 175.040 176.300 -0.169 0.000 1.053 18 R CA 0.557 56.589 56.100 -0.113 0.000 0.705 18 R CB -2.558 27.648 30.300 -0.158 0.000 1.166 18 R HN 0.263 nan 8.270 nan 0.000 0.427 19 Y N 0.942 121.277 120.300 0.059 0.000 2.631 19 Y HA 0.140 4.703 4.550 0.022 0.000 0.361 19 Y C 1.250 177.189 175.900 0.065 0.000 0.941 19 Y CA -0.845 57.296 58.100 0.068 0.000 1.327 19 Y CB 0.420 38.921 38.460 0.069 0.000 1.299 19 Y HN 0.175 nan 8.280 nan 0.000 0.578 20 Q N -0.195 119.716 119.800 0.185 0.000 2.249 20 Q HA 0.510 4.865 4.340 0.026 0.000 0.226 20 Q C 0.963 177.038 176.000 0.124 0.000 0.983 20 Q CA 0.416 56.297 55.803 0.130 0.000 0.930 20 Q CB 1.039 29.830 28.738 0.087 0.000 1.193 20 Q HN 0.562 nan 8.270 nan 0.000 0.508 21 G N 1.828 110.682 108.800 0.090 0.000 2.629 21 G HA2 -0.456 3.519 3.960 0.026 0.000 0.335 21 G HA3 -0.456 3.519 3.960 0.026 0.000 0.335 21 G C 0.376 175.324 174.900 0.081 0.000 1.347 21 G CA 2.618 47.760 45.100 0.070 0.000 0.979 21 G HN 2.357 nan 8.290 nan 0.000 0.534 22 S N -2.841 112.902 115.700 0.071 0.000 3.462 22 S HA -0.289 4.197 4.470 0.026 0.000 0.370 22 S C 1.442 176.082 174.600 0.066 0.000 1.028 22 S CA 2.241 60.486 58.200 0.076 0.000 1.119 22 S CB -2.296 60.978 63.200 0.123 0.000 0.906 22 S HN 2.142 nan 8.310 nan 0.000 0.471 23 T N 1.407 115.990 114.554 0.047 0.000 2.701 23 T HA -0.191 4.175 4.350 0.026 0.000 0.265 23 T C 0.797 175.520 174.700 0.038 0.000 1.032 23 T CA 2.080 64.203 62.100 0.038 0.000 1.158 23 T CB -0.517 68.366 68.868 0.024 0.000 0.854 23 T HN 1.150 nan 8.240 nan 0.000 0.463 24 K N 0.732 121.156 120.400 0.041 0.000 2.561 24 K HA 0.499 4.834 4.320 0.026 0.000 0.254 24 K C -0.659 175.970 176.600 0.048 0.000 0.942 24 K CA -0.779 55.538 56.287 0.049 0.000 0.818 24 K CB 1.709 34.237 32.500 0.046 0.000 1.306 24 K HN 0.098 nan 8.250 nan 0.000 0.435 25 S N 0.890 116.631 115.700 0.069 0.000 2.589 25 S HA 0.040 4.525 4.470 0.026 0.000 0.265 25 S C 1.551 176.113 174.600 -0.065 0.000 1.342 25 S CA -0.340 57.879 58.200 0.030 0.000 1.005 25 S CB 0.764 64.062 63.200 0.162 0.000 0.909 25 S HN 0.472 nan 8.310 nan 0.000 0.555 26 V N 0.029 119.752 119.914 -0.318 0.000 2.380 26 V HA -0.236 3.899 4.120 0.026 0.000 0.251 26 V C 2.017 177.898 176.094 -0.355 0.000 1.063 26 V CA 1.986 64.012 62.300 -0.457 0.000 1.055 26 V CB -1.752 29.463 31.823 -1.013 0.000 0.657 26 V HN 0.956 nan 8.190 nan 0.000 0.455 27 W N 0.834 122.179 121.300 0.074 0.000 2.380 27 W HA -0.055 4.620 4.660 0.025 0.000 0.317 27 W C 2.589 179.182 176.519 0.124 0.000 1.196 27 W CA 1.503 58.917 57.345 0.114 0.000 1.307 27 W CB -1.316 28.209 29.460 0.109 0.000 1.157 27 W HN 0.189 nan 8.180 nan 0.000 0.483 28 V N -0.538 119.553 119.914 0.295 0.000 2.568 28 V HA -0.294 3.842 4.120 0.026 0.000 0.253 28 V C 1.836 178.012 176.094 0.137 0.000 1.072 28 V CA 2.342 64.751 62.300 0.182 0.000 1.084 28 V CB -1.140 30.759 31.823 0.126 0.000 0.676 28 V HN 0.395 nan 8.190 nan 0.000 0.469 29 E N -0.259 120.019 120.200 0.131 0.000 2.015 29 E HA -0.186 4.179 4.350 0.026 0.000 0.191 29 E C 2.092 178.729 176.600 0.061 0.000 0.991 29 E CA 1.638 58.092 56.400 0.090 0.000 0.802 29 E CB -0.350 29.427 29.700 0.127 0.000 0.759 29 E HN 0.718 nan 8.360 nan 0.000 0.447 30 Y N -0.453 119.851 120.300 0.006 0.000 2.420 30 Y HA -0.030 4.535 4.550 0.025 0.000 0.292 30 Y C 2.008 177.964 175.900 0.092 0.000 1.119 30 Y CA 0.121 58.229 58.100 0.014 0.000 1.229 30 Y CB 0.264 38.696 38.460 -0.047 0.000 1.026 30 Y HN 0.133 nan 8.280 nan 0.000 0.554 31 I N 0.236 120.976 120.570 0.283 0.000 2.454 31 I HA -0.299 3.886 4.170 0.026 0.000 0.254 31 I C 2.453 178.657 176.117 0.146 0.000 1.156 31 I CA 1.456 62.896 61.300 0.232 0.000 1.433 31 I CB -0.461 37.679 38.000 0.233 0.000 1.082 31 I HN 0.288 nan 8.210 nan 0.000 0.432 32 Q N 0.061 119.924 119.800 0.105 0.000 2.163 32 Q HA -0.152 4.204 4.340 0.026 0.000 0.198 32 Q C 2.183 178.220 176.000 0.062 0.000 0.954 32 Q CA 1.165 57.009 55.803 0.069 0.000 0.851 32 Q CB -0.304 28.463 28.738 0.048 0.000 0.928 32 Q HN 0.391 nan 8.270 nan 0.000 0.459 33 L N 0.618 121.851 121.223 0.017 0.000 2.079 33 L HA -0.054 4.301 4.340 0.026 0.000 0.210 33 L C 2.219 179.147 176.870 0.097 0.000 1.081 33 L CA 2.080 56.929 54.840 0.015 0.000 0.752 33 L CB -0.680 41.254 42.059 -0.209 0.000 0.896 33 L HN 0.365 nan 8.230 nan 0.000 0.433 34 A N -0.991 121.887 122.820 0.097 0.000 1.968 34 A HA 0.062 4.398 4.320 0.026 0.000 0.217 34 A C 2.337 179.987 177.584 0.110 0.000 1.169 34 A CA 1.180 53.288 52.037 0.119 0.000 0.638 34 A CB -0.841 18.250 19.000 0.151 0.000 0.812 34 A HN 0.488 nan 8.150 nan 0.000 0.446 35 A N -1.078 121.800 122.820 0.097 0.000 2.119 35 A HA -0.037 4.298 4.320 0.026 0.000 0.216 35 A C 2.024 179.639 177.584 0.051 0.000 1.152 35 A CA 1.448 53.526 52.037 0.068 0.000 0.708 35 A CB -0.260 18.775 19.000 0.058 0.000 0.805 35 A HN 0.663 nan 8.150 nan 0.000 0.460 36 Q N -2.116 117.732 119.800 0.080 0.000 2.274 36 Q HA 0.007 4.362 4.340 0.026 0.000 0.198 36 Q C 1.028 177.015 176.000 -0.021 0.000 0.955 36 Q CA 0.737 56.561 55.803 0.035 0.000 0.859 36 Q CB 0.080 28.881 28.738 0.105 0.000 0.956 36 Q HN 0.647 nan 8.270 nan 0.000 0.516 37 Y N 1.049 121.332 120.300 -0.030 0.000 2.457 37 Y HA 0.246 4.811 4.550 0.025 0.000 0.263 37 Y C -0.093 175.788 175.900 -0.033 0.000 1.164 37 Y CA 0.014 58.091 58.100 -0.040 0.000 1.274 37 Y CB 0.645 39.069 38.460 -0.061 0.000 1.097 37 Y HN -0.037 nan 8.280 nan 0.000 0.523 38 K N 1.320 121.789 120.400 0.114 0.000 3.834 38 K HA -0.195 4.140 4.320 0.026 0.000 0.276 38 K C -2.678 173.955 176.600 0.056 0.000 0.850 38 K CA 0.260 56.589 56.287 0.070 0.000 0.704 38 K CB -1.215 31.307 32.500 0.036 0.000 1.644 38 K HN 0.335 nan 8.250 nan 0.000 0.440 39 P HA 0.158 nan 4.420 nan 0.000 0.297 39 P C -0.187 177.120 177.300 0.013 0.000 1.307 39 P CA -0.991 62.118 63.100 0.015 0.000 0.773 39 P CB 0.500 32.192 31.700 -0.013 0.000 1.265 40 L N 0.973 122.188 121.223 -0.014 0.000 2.530 40 L HA 0.140 4.495 4.340 0.026 0.000 0.273 40 L C 0.234 177.110 176.870 0.011 0.000 1.141 40 L CA 0.349 55.184 54.840 -0.007 0.000 0.905 40 L CB -1.535 40.504 42.059 -0.034 0.000 1.202 40 L HN 0.297 nan 8.230 nan 0.000 0.473 41 N N 4.447 123.161 118.700 0.024 0.000 2.482 41 N HA 0.131 4.887 4.740 0.026 0.000 0.242 41 N C 0.201 175.709 175.510 -0.002 0.000 1.100 41 N CA -0.493 52.578 53.050 0.036 0.000 0.946 41 N CB 0.400 38.925 38.487 0.063 0.000 1.227 41 N HN 0.641 nan 8.380 nan 0.000 0.508 42 L N 3.135 124.401 121.223 0.072 0.000 2.769 42 L HA 0.370 4.726 4.340 0.026 0.000 0.240 42 L C 1.432 178.429 176.870 0.212 0.000 1.163 42 L CA 0.073 54.997 54.840 0.139 0.000 0.962 42 L CB 0.435 42.625 42.059 0.219 0.000 1.258 42 L HN 0.589 nan 8.230 nan 0.000 0.513 43 G N -0.864 108.031 108.800 0.159 0.000 2.542 43 G HA2 0.065 4.041 3.960 0.026 0.000 0.211 43 G HA3 0.065 4.041 3.960 0.026 0.000 0.211 43 G C 0.773 175.835 174.900 0.269 0.000 1.702 43 G CA 0.765 45.982 45.100 0.194 0.000 0.935 43 G HN 0.369 nan 8.290 nan 0.000 0.509 44 Q N -0.092 119.900 119.800 0.321 0.000 2.643 44 Q HA -0.035 4.320 4.340 0.026 0.000 0.343 44 Q C 1.262 177.498 176.000 0.393 0.000 0.795 44 Q CA 2.424 58.459 55.803 0.388 0.000 1.005 44 Q CB -1.563 27.371 28.738 0.327 0.000 1.081 44 Q HN 2.012 nan 8.270 nan 0.000 0.785 45 G N -0.049 108.876 108.800 0.208 0.000 2.441 45 G HA2 0.384 4.360 3.960 0.026 0.000 0.233 45 G HA3 0.384 4.360 3.960 0.026 0.000 0.233 45 G C -0.642 174.317 174.900 0.099 0.000 1.703 45 G CA -0.512 44.755 45.100 0.278 0.000 1.020 45 G HN 1.039 nan 8.290 nan 0.000 0.600 46 F N -1.566 118.258 119.950 -0.209 0.000 2.741 46 F HA 0.882 5.424 4.527 0.025 0.000 0.311 46 F C -2.892 172.581 175.800 -0.545 0.000 1.149 46 F CA -2.755 55.072 58.000 -0.289 0.000 0.930 46 F CB 0.851 39.749 39.000 -0.171 0.000 1.312 46 F HN 0.068 nan 8.300 nan 0.000 0.450 47 P HA 0.158 nan 4.420 nan 0.000 0.275 47 P C -0.515 176.499 177.300 -0.478 0.000 1.228 47 P CA 0.114 62.466 63.100 -1.246 0.000 0.786 47 P CB 1.378 31.959 31.700 -1.864 0.000 0.927 48 D N 0.455 120.647 120.400 -0.348 0.000 2.340 48 D HA 0.071 4.726 4.640 0.026 0.000 0.220 48 D C 0.106 176.462 176.300 0.095 0.000 1.039 48 D CA 0.506 54.500 54.000 -0.010 0.000 0.866 48 D CB -0.220 40.638 40.800 0.096 0.000 0.913 48 D HN 0.445 nan 8.370 nan 0.000 0.523 49 Y N -3.337 116.853 120.300 -0.184 0.000 2.689 49 Y HA 0.424 4.989 4.550 0.026 0.000 0.333 49 Y C -0.090 175.708 175.900 -0.170 0.000 1.190 49 Y CA -1.443 56.578 58.100 -0.130 0.000 1.063 49 Y CB 0.532 38.968 38.460 -0.041 0.000 1.294 49 Y HN -0.254 nan 8.280 nan 0.000 0.466 50 H N 1.153 120.258 119.070 0.059 0.000 2.848 50 H HA 0.423 4.995 4.556 0.026 0.000 0.341 50 H C 0.116 175.370 175.328 -0.123 0.000 1.060 50 H CA 0.729 56.747 56.048 -0.050 0.000 1.444 50 H CB 1.430 31.192 29.762 0.001 0.000 1.446 50 H HN 0.893 nan 8.280 nan 0.000 0.583 51 A N 5.311 128.062 122.820 -0.116 0.000 2.296 51 A HA 0.262 4.597 4.320 0.026 0.000 0.264 51 A C -2.004 175.425 177.584 -0.259 0.000 1.097 51 A CA -1.425 50.477 52.037 -0.226 0.000 0.811 51 A CB -0.438 18.367 19.000 -0.325 0.000 1.072 51 A HN 0.474 nan 8.150 nan 0.000 0.495 52 P HA 0.001 nan 4.420 nan 0.000 0.260 52 P C 0.142 177.146 177.300 -0.493 0.000 1.172 52 P CA 0.247 63.008 63.100 -0.565 0.000 0.760 52 P CB 0.330 31.388 31.700 -1.071 0.000 0.773 53 K N 3.417 123.674 120.400 -0.239 0.000 2.103 53 K HA -0.171 4.164 4.320 0.026 0.000 0.207 53 K C 1.816 178.349 176.600 -0.112 0.000 1.048 53 K CA 1.725 57.937 56.287 -0.126 0.000 0.930 53 K CB -1.282 31.198 32.500 -0.034 0.000 0.716 53 K HN 0.616 nan 8.250 nan 0.000 0.444 54 Y N -1.353 118.912 120.300 -0.058 0.000 2.256 54 Y HA -0.027 4.539 4.550 0.026 0.000 0.288 54 Y C 1.932 177.803 175.900 -0.047 0.000 1.155 54 Y CA 0.891 58.962 58.100 -0.049 0.000 1.203 54 Y CB -0.925 37.499 38.460 -0.059 0.000 0.980 54 Y HN -0.034 nan 8.280 nan 0.000 0.530 55 A N 1.464 123.998 122.820 -0.477 0.000 1.874 55 A HA 0.002 4.338 4.320 0.026 0.000 0.214 55 A C 2.226 179.848 177.584 0.064 0.000 1.189 55 A CA 1.476 53.337 52.037 -0.294 0.000 0.615 55 A CB -1.070 17.524 19.000 -0.676 0.000 0.830 55 A HN 0.511 nan 8.150 nan 0.000 0.443 56 L N -0.007 121.209 121.223 -0.010 0.000 2.046 56 L HA -0.212 4.143 4.340 0.026 0.000 0.208 56 L C 2.268 179.207 176.870 0.115 0.000 1.077 56 L CA 1.296 56.222 54.840 0.144 0.000 0.747 56 L CB -0.743 41.355 42.059 0.065 0.000 0.896 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 N N 0.378 119.113 118.700 0.059 0.000 2.149 57 N HA -0.167 4.588 4.740 0.026 0.000 0.188 57 N C 1.871 177.416 175.510 0.059 0.000 1.019 57 N CA 1.597 54.678 53.050 0.052 0.000 0.857 57 N CB -0.351 38.165 38.487 0.049 0.000 0.997 57 N HN 0.355 nan 8.380 nan 0.000 0.426 58 A N 0.494 123.364 122.820 0.082 0.000 1.930 58 A HA -0.048 4.287 4.320 0.026 0.000 0.217 58 A C 2.189 179.791 177.584 0.030 0.000 1.175 58 A CA 0.809 52.889 52.037 0.071 0.000 0.627 58 A CB -0.541 18.519 19.000 0.100 0.000 0.815 58 A HN 0.236 nan 8.150 nan 0.000 0.443 59 L N -0.301 120.944 121.223 0.036 0.000 2.056 59 L HA 0.036 4.392 4.340 0.026 0.000 0.207 59 L C 2.641 179.472 176.870 -0.065 0.000 1.078 59 L CA 2.036 56.814 54.840 -0.103 0.000 0.749 59 L CB -0.811 41.117 42.059 -0.218 0.000 0.901 59 L HN 0.316 nan 8.230 nan 0.000 0.433 60 A N -0.357 122.459 122.820 -0.007 0.000 1.940 60 A HA -0.142 4.194 4.320 0.026 0.000 0.219 60 A C 2.443 180.018 177.584 -0.014 0.000 1.176 60 A CA 1.842 53.873 52.037 -0.010 0.000 0.631 60 A CB -1.156 17.851 19.000 0.010 0.000 0.814 60 A HN 0.571 nan 8.150 nan 0.000 0.446 61 A N -0.355 122.464 122.820 -0.003 0.000 1.933 61 A HA 0.197 4.533 4.320 0.026 0.000 0.218 61 A C 2.449 180.027 177.584 -0.011 0.000 1.175 61 A CA 1.949 53.986 52.037 -0.000 0.000 0.628 61 A CB -0.826 18.183 19.000 0.014 0.000 0.814 61 A HN 0.999 nan 8.150 nan 0.000 0.444 62 A N -0.180 122.623 122.820 -0.028 0.000 1.897 62 A HA 0.260 4.596 4.320 0.026 0.000 0.215 62 A C 2.486 180.039 177.584 -0.052 0.000 1.181 62 A CA 1.734 53.746 52.037 -0.041 0.000 0.620 62 A CB -0.971 17.986 19.000 -0.071 0.000 0.821 62 A HN 1.006 nan 8.150 nan 0.000 0.443 63 A N 0.206 122.988 122.820 -0.063 0.000 1.940 63 A HA -0.168 4.167 4.320 0.026 0.000 0.219 63 A C 1.647 179.207 177.584 -0.039 0.000 1.176 63 A CA 1.730 53.732 52.037 -0.059 0.000 0.631 63 A CB -0.470 18.493 19.000 -0.061 0.000 0.814 63 A HN 0.502 nan 8.150 nan 0.000 0.446 64 N N -0.022 118.661 118.700 -0.028 0.000 2.322 64 N HA 0.049 4.804 4.740 0.026 0.000 0.194 64 N C 0.373 175.876 175.510 -0.013 0.000 1.126 64 N CA 0.428 53.467 53.050 -0.018 0.000 0.845 64 N CB 0.039 38.519 38.487 -0.012 0.000 0.976 64 N HN 0.369 nan 8.380 nan 0.000 0.475 65 S N 1.997 117.689 115.700 -0.014 0.000 2.560 65 S HA 0.116 4.602 4.470 0.026 0.000 0.284 65 S C -1.087 173.510 174.600 -0.005 0.000 1.327 65 S CA -0.946 57.251 58.200 -0.005 0.000 1.055 65 S CB 0.913 64.112 63.200 -0.002 0.000 0.868 65 S HN 0.107 nan 8.310 nan 0.000 0.506 66 P HA 0.076 nan 4.420 nan 0.000 0.237 66 P C -0.198 177.104 177.300 0.002 0.000 1.178 66 P CA 0.302 63.402 63.100 -0.000 0.000 0.766 66 P CB -0.160 31.542 31.700 0.002 0.000 0.876 67 D N 1.458 121.861 120.400 0.006 0.000 2.316 67 D HA 0.091 4.746 4.640 0.026 0.000 0.245 67 D C -1.443 174.860 176.300 0.005 0.000 1.171 67 D CA -2.447 51.559 54.000 0.010 0.000 0.856 67 D CB 1.134 41.947 40.800 0.021 0.000 1.090 67 D HN -0.010 nan 8.370 nan 0.000 0.476 68 P HA -0.053 nan 4.420 nan 0.000 0.230 68 P C 1.096 178.395 177.300 -0.001 0.000 1.158 68 P CA 0.188 63.286 63.100 -0.004 0.000 0.769 68 P CB 0.401 32.099 31.700 -0.004 0.000 0.807 69 L N -0.667 120.564 121.223 0.014 0.000 2.509 69 L HA 0.180 4.535 4.340 0.026 0.000 0.222 69 L C 2.435 179.319 176.870 0.024 0.000 1.123 69 L CA 0.630 55.487 54.840 0.028 0.000 0.856 69 L CB -1.551 40.540 42.059 0.052 0.000 0.985 69 L HN -0.080 nan 8.230 nan 0.000 0.456 70 A N -0.656 122.170 122.820 0.010 0.000 2.066 70 A HA -0.077 4.258 4.320 0.026 0.000 0.218 70 A C 1.694 179.248 177.584 -0.051 0.000 1.157 70 A CA 1.237 53.270 52.037 -0.006 0.000 0.670 70 A CB -0.279 18.718 19.000 -0.004 0.000 0.804 70 A HN 0.487 nan 8.150 nan 0.000 0.453 71 N N -0.292 118.378 118.700 -0.051 0.000 2.282 71 N HA 0.101 4.857 4.740 0.026 0.000 0.240 71 N C -0.502 174.955 175.510 -0.089 0.000 1.182 71 N CA 0.040 53.045 53.050 -0.075 0.000 0.874 71 N CB 0.602 39.046 38.487 -0.073 0.000 1.126 71 N HN 0.433 nan 8.380 nan 0.000 0.516 72 Q N -0.179 119.580 119.800 -0.068 0.000 2.486 72 Q HA 0.302 4.658 4.340 0.026 0.000 0.274 72 Q C -0.382 175.617 176.000 -0.002 0.000 1.076 72 Q CA -0.717 55.029 55.803 -0.095 0.000 0.872 72 Q CB 0.556 29.257 28.738 -0.062 0.000 1.383 72 Q HN 0.071 nan 8.270 nan 0.000 0.478 73 Y N 0.688 121.000 120.300 0.020 0.000 2.895 73 Y HA -0.010 4.556 4.550 0.026 0.000 0.334 73 Y C 1.110 177.046 175.900 0.060 0.000 1.261 73 Y CA 0.790 58.920 58.100 0.049 0.000 1.560 73 Y CB -0.034 38.465 38.460 0.066 0.000 1.253 73 Y HN 0.377 nan 8.280 nan 0.000 0.582 74 T N 3.738 118.441 114.554 0.248 0.000 2.905 74 T HA 0.418 4.783 4.350 0.026 0.000 0.283 74 T C -0.073 174.729 174.700 0.169 0.000 1.031 74 T CA -1.049 61.172 62.100 0.201 0.000 1.002 74 T CB 0.776 69.755 68.868 0.185 0.000 1.200 74 T HN 0.453 nan 8.240 nan 0.000 0.560 75 R N 0.850 121.437 120.500 0.146 0.000 2.585 75 R HA 0.086 4.441 4.340 0.026 0.000 0.275 75 R C 1.629 177.927 176.300 -0.003 0.000 1.018 75 R CA 0.709 56.836 56.100 0.044 0.000 1.072 75 R CB 0.157 30.471 30.300 0.023 0.000 0.953 75 R HN 0.928 nan 8.270 nan 0.000 0.419 76 G N 3.631 112.314 108.800 -0.195 0.000 2.476 76 G HA2 -0.272 3.703 3.960 0.026 0.000 0.218 76 G HA3 -0.272 3.703 3.960 0.026 0.000 0.218 76 G C 0.930 175.857 174.900 0.046 0.000 1.164 76 G CA 0.488 45.371 45.100 -0.361 0.000 0.768 76 G HN 0.552 nan 8.290 nan 0.000 0.560 77 F N 1.463 121.346 119.950 -0.111 0.000 2.802 77 F HA 0.385 4.928 4.527 0.025 0.000 0.300 77 F C 1.485 177.231 175.800 -0.090 0.000 1.168 77 F CA -0.038 57.875 58.000 -0.145 0.000 1.433 77 F CB -0.471 38.477 39.000 -0.085 0.000 1.115 77 F HN 0.350 nan 8.300 nan 0.000 0.582 78 G N -1.090 107.806 108.800 0.159 0.000 2.306 78 G HA2 0.020 3.996 3.960 0.026 0.000 0.340 78 G HA3 0.020 3.996 3.960 0.026 0.000 0.340 78 G C -1.390 173.624 174.900 0.191 0.000 1.630 78 G CA -1.260 43.939 45.100 0.166 0.000 0.937 78 G HN 0.103 nan 8.290 nan 0.000 0.693 79 H N 3.242 122.370 119.070 0.097 0.000 3.125 79 H HA 0.225 4.796 4.556 0.026 0.000 0.310 79 H C -1.078 174.291 175.328 0.069 0.000 0.980 79 H CA -0.319 55.778 56.048 0.083 0.000 1.422 79 H CB 1.126 30.944 29.762 0.093 0.000 1.432 79 H HN 0.195 nan 8.280 nan 0.000 0.577 80 P HA -0.196 nan 4.420 nan 0.000 0.215 80 P C 1.555 178.748 177.300 -0.179 0.000 1.157 80 P CA 1.713 64.729 63.100 -0.140 0.000 0.874 80 P CB 0.171 31.789 31.700 -0.137 0.000 0.790 81 R N -0.607 119.680 120.500 -0.354 0.000 2.105 81 R HA -0.107 4.249 4.340 0.026 0.000 0.239 81 R C 2.311 178.587 176.300 -0.039 0.000 1.135 81 R CA 1.131 57.123 56.100 -0.179 0.000 0.967 81 R CB -0.945 29.235 30.300 -0.200 0.000 0.861 81 R HN 0.161 nan 8.270 nan 0.000 0.442 82 L N -0.038 121.201 121.223 0.026 0.000 2.027 82 L HA -0.140 4.215 4.340 0.026 0.000 0.206 82 L C 2.180 179.058 176.870 0.013 0.000 1.074 82 L CA 1.218 56.130 54.840 0.120 0.000 0.745 82 L CB -0.273 41.930 42.059 0.240 0.000 0.898 82 L HN 0.145 nan 8.230 nan 0.000 0.433 83 V N -0.011 119.911 119.914 0.013 0.000 2.407 83 V HA -0.340 3.795 4.120 0.026 0.000 0.248 83 V C 2.474 178.532 176.094 -0.059 0.000 1.055 83 V CA 1.827 64.116 62.300 -0.019 0.000 1.049 83 V CB -0.257 31.581 31.823 0.026 0.000 0.662 83 V HN 0.556 nan 8.190 nan 0.000 0.455 84 Q N -0.715 119.054 119.800 -0.051 0.000 2.050 84 Q HA -0.171 4.184 4.340 0.026 0.000 0.202 84 Q C 2.387 178.337 176.000 -0.083 0.000 0.980 84 Q CA 1.858 57.627 55.803 -0.057 0.000 0.840 84 Q CB -0.410 28.301 28.738 -0.045 0.000 0.898 84 Q HN 0.698 nan 8.270 nan 0.000 0.424 85 A N 0.530 123.300 122.820 -0.084 0.000 1.877 85 A HA -0.189 4.147 4.320 0.026 0.000 0.216 85 A C 1.968 179.361 177.584 -0.318 0.000 1.186 85 A CA 1.134 53.101 52.037 -0.116 0.000 0.620 85 A CB -0.597 18.407 19.000 0.006 0.000 0.822 85 A HN 0.262 nan 8.150 nan 0.000 0.443 86 L N 0.017 120.991 121.223 -0.414 0.000 2.012 86 L HA -0.140 4.216 4.340 0.026 0.000 0.210 86 L C 2.888 179.588 176.870 -0.283 0.000 1.073 86 L CA 2.308 56.824 54.840 -0.540 0.000 0.748 86 L CB -1.238 40.529 42.059 -0.487 0.000 0.891 86 L HN 0.498 nan 8.230 nan 0.000 0.431 87 S N -0.891 114.699 115.700 -0.184 0.000 2.370 87 S HA -0.293 4.192 4.470 0.026 0.000 0.226 87 S C 2.200 176.719 174.600 -0.135 0.000 1.033 87 S CA 1.887 60.014 58.200 -0.123 0.000 1.011 87 S CB -0.139 63.015 63.200 -0.077 0.000 0.852 87 S HN 0.390 nan 8.310 nan 0.000 0.457 88 K N 0.392 120.708 120.400 -0.141 0.000 2.057 88 K HA 0.017 4.352 4.320 0.026 0.000 0.207 88 K C 2.192 178.698 176.600 -0.155 0.000 1.049 88 K CA 1.411 57.626 56.287 -0.119 0.000 0.931 88 K CB -0.359 32.089 32.500 -0.087 0.000 0.714 88 K HN 0.408 nan 8.250 nan 0.000 0.440 89 L N -0.315 120.758 121.223 -0.250 0.000 1.988 89 L HA -0.184 4.171 4.340 0.026 0.000 0.207 89 L C 1.909 178.530 176.870 -0.414 0.000 1.071 89 L CA 1.693 56.322 54.840 -0.352 0.000 0.744 89 L CB -0.324 41.385 42.059 -0.585 0.000 0.893 89 L HN 0.302 nan 8.230 nan 0.000 0.433 90 Y N -0.399 119.722 120.300 -0.298 0.000 2.439 90 Y HA -0.115 4.451 4.550 0.026 0.000 0.292 90 Y C 2.859 178.594 175.900 -0.275 0.000 1.130 90 Y CA 0.995 58.885 58.100 -0.350 0.000 1.254 90 Y CB -0.376 37.648 38.460 -0.727 0.000 1.000 90 Y HN 0.185 nan 8.280 nan 0.000 0.554 91 S N -0.302 115.324 115.700 -0.123 0.000 2.382 91 S HA -0.223 4.263 4.470 0.026 0.000 0.228 91 S C 1.924 176.461 174.600 -0.104 0.000 1.027 91 S CA 1.274 59.399 58.200 -0.124 0.000 0.991 91 S CB -0.211 62.921 63.200 -0.113 0.000 0.823 91 S HN 0.556 nan 8.310 nan 0.000 0.469 92 Q N 0.337 120.079 119.800 -0.096 0.000 2.079 92 Q HA 0.028 4.384 4.340 0.026 0.000 0.200 92 Q C 2.083 178.056 176.000 -0.045 0.000 0.974 92 Q CA 1.007 56.769 55.803 -0.068 0.000 0.840 92 Q CB -0.263 28.437 28.738 -0.063 0.000 0.898 92 Q HN 0.478 nan 8.270 nan 0.000 0.430 93 L N -0.445 120.754 121.223 -0.041 0.000 2.240 93 L HA -0.054 4.301 4.340 0.026 0.000 0.211 93 L C 2.110 179.013 176.870 0.055 0.000 1.106 93 L CA 0.337 55.191 54.840 0.022 0.000 0.793 93 L CB -0.003 42.085 42.059 0.048 0.000 0.927 93 L HN 0.069 nan 8.230 nan 0.000 0.446 94 V N -0.966 118.961 119.914 0.022 0.000 3.650 94 V HA 0.007 4.142 4.120 0.026 0.000 0.271 94 V C 0.408 176.459 176.094 -0.073 0.000 1.281 94 V CA 0.630 62.938 62.300 0.013 0.000 1.120 94 V CB -0.207 31.619 31.823 0.005 0.000 0.856 94 V HN 0.675 nan 8.190 nan 0.000 0.443 95 D N 1.449 121.801 120.400 -0.079 0.000 2.746 95 D HA -0.214 4.442 4.640 0.026 0.000 0.236 95 D C 0.096 176.302 176.300 -0.157 0.000 1.129 95 D CA 1.435 55.379 54.000 -0.093 0.000 0.691 95 D CB -0.711 40.051 40.800 -0.062 0.000 1.077 95 D HN 0.867 nan 8.370 nan 0.000 0.432 96 R N -2.024 118.352 120.500 -0.207 0.000 2.664 96 R HA 0.552 4.908 4.340 0.026 0.000 0.266 96 R C -1.377 174.782 176.300 -0.235 0.000 1.046 96 R CA -0.837 55.097 56.100 -0.278 0.000 0.885 96 R CB 0.778 30.773 30.300 -0.508 0.000 1.254 96 R HN -0.079 nan 8.270 nan 0.000 0.465 97 T N 4.559 118.998 114.554 -0.193 0.000 2.782 97 T HA 0.249 4.615 4.350 0.026 0.000 0.298 97 T C 0.515 175.145 174.700 -0.117 0.000 0.944 97 T CA -0.514 61.509 62.100 -0.129 0.000 1.001 97 T CB -0.358 68.459 68.868 -0.085 0.000 0.932 97 T HN 0.439 nan 8.240 nan 0.000 0.524 98 I N 1.676 122.186 120.570 -0.100 0.000 2.395 98 I HA 0.418 4.603 4.170 0.026 0.000 0.289 98 I C 0.230 176.359 176.117 0.021 0.000 1.023 98 I CA -0.761 60.536 61.300 -0.005 0.000 1.350 98 I CB 0.794 38.817 38.000 0.039 0.000 1.409 98 I HN 0.274 nan 8.210 nan 0.000 0.507 99 N N 8.993 127.732 118.700 0.065 0.000 2.452 99 N HA 0.186 4.941 4.740 0.026 0.000 0.266 99 N C -1.684 173.857 175.510 0.051 0.000 1.175 99 N CA -1.768 51.312 53.050 0.051 0.000 0.945 99 N CB 1.285 39.811 38.487 0.066 0.000 1.063 99 N HN 0.513 nan 8.380 nan 0.000 0.472 100 P HA -0.067 nan 4.420 nan 0.000 0.223 100 P C 1.117 178.444 177.300 0.047 0.000 1.151 100 P CA 0.961 64.073 63.100 0.020 0.000 0.787 100 P CB 0.381 32.079 31.700 -0.004 0.000 0.788 101 M N -1.749 117.887 119.600 0.059 0.000 2.486 101 M HA 0.088 4.583 4.480 0.026 0.000 0.264 101 M C 1.782 178.150 176.300 0.113 0.000 1.125 101 M CA 1.231 56.585 55.300 0.090 0.000 1.144 101 M CB -1.273 31.374 32.600 0.078 0.000 1.353 101 M HN -0.043 nan 8.290 nan 0.000 0.466 102 T N -0.655 113.950 114.554 0.084 0.000 2.975 102 T HA 0.164 4.530 4.350 0.026 0.000 0.261 102 T C 0.867 175.597 174.700 0.049 0.000 0.984 102 T CA 0.254 62.395 62.100 0.068 0.000 0.911 102 T CB 0.449 69.360 68.868 0.072 0.000 1.127 102 T HN 0.314 nan 8.240 nan 0.000 0.514 103 E N 0.603 120.852 120.200 0.082 0.000 2.624 103 E HA 0.366 4.731 4.350 0.026 0.000 0.210 103 E C -0.671 176.004 176.600 0.125 0.000 0.997 103 E CA -0.172 56.299 56.400 0.117 0.000 0.999 103 E CB 1.817 31.655 29.700 0.231 0.000 1.040 103 E HN 0.231 nan 8.360 nan 0.000 0.469 104 V N 0.991 120.951 119.914 0.076 0.000 2.888 104 V HA 0.540 4.675 4.120 0.026 0.000 0.309 104 V C -2.131 173.984 176.094 0.035 0.000 1.114 104 V CA -1.018 61.335 62.300 0.087 0.000 0.940 104 V CB 2.155 34.023 31.823 0.076 0.000 1.021 104 V HN 0.097 nan 8.190 nan 0.000 0.426 105 L N 6.373 127.618 121.223 0.038 0.000 2.409 105 L HA 0.779 5.134 4.340 0.026 0.000 0.272 105 L C -0.931 175.974 176.870 0.058 0.000 0.980 105 L CA -0.150 54.668 54.840 -0.035 0.000 0.826 105 L CB 2.126 44.088 42.059 -0.162 0.000 1.268 105 L HN 0.552 nan 8.230 nan 0.000 0.407 106 V N 3.643 123.588 119.914 0.052 0.000 2.509 106 V HA 0.748 4.883 4.120 0.026 0.000 0.284 106 V C 0.433 176.576 176.094 0.081 0.000 1.047 106 V CA 0.125 62.525 62.300 0.167 0.000 0.952 106 V CB 1.431 33.386 31.823 0.221 0.000 0.988 106 V HN 0.965 nan 8.190 nan 0.000 0.469 107 T N 0.505 115.170 114.554 0.184 0.000 2.838 107 T HA 0.547 4.913 4.350 0.026 0.000 0.292 107 T C -0.539 174.295 174.700 0.223 0.000 1.113 107 T CA -0.762 61.465 62.100 0.212 0.000 1.008 107 T CB 1.605 70.580 68.868 0.178 0.000 1.259 107 T HN 0.178 nan 8.240 nan 0.000 0.520 108 V N 2.256 122.301 119.914 0.219 0.000 2.229 108 V HA 0.537 4.672 4.120 0.026 0.000 0.245 108 V C 1.388 177.576 176.094 0.157 0.000 1.243 108 V CA 0.807 63.210 62.300 0.171 0.000 1.176 108 V CB -1.180 30.724 31.823 0.134 0.000 1.323 108 V HN 1.494 nan 8.190 nan 0.000 0.499 109 G N 4.029 112.914 108.800 0.141 0.000 2.860 109 G HA2 0.057 4.033 3.960 0.026 0.000 0.553 109 G HA3 0.057 4.033 3.960 0.026 0.000 0.553 109 G C 0.746 175.672 174.900 0.044 0.000 1.439 109 G CA -0.127 45.029 45.100 0.093 0.000 0.879 109 G HN 1.171 nan 8.290 nan 0.000 0.545 110 A N -0.715 122.068 122.820 -0.062 0.000 2.125 110 A HA 0.113 4.449 4.320 0.026 0.000 0.219 110 A C 1.937 179.531 177.584 0.017 0.000 1.156 110 A CA 2.401 54.363 52.037 -0.125 0.000 0.671 110 A CB -0.384 18.448 19.000 -0.281 0.000 0.794 110 A HN 1.040 nan 8.150 nan 0.000 0.459 111 Y N -0.132 120.189 120.300 0.035 0.000 2.070 111 Y HA -0.222 4.343 4.550 0.024 0.000 0.280 111 Y C 2.576 178.575 175.900 0.165 0.000 1.148 111 Y CA 2.269 60.453 58.100 0.140 0.000 1.125 111 Y CB 0.009 38.547 38.460 0.130 0.000 0.975 111 Y HN 0.428 nan 8.280 nan 0.000 0.492 112 E N -0.158 120.236 120.200 0.322 0.000 2.274 112 E HA -0.155 4.211 4.350 0.026 0.000 0.194 112 E C 2.130 178.883 176.600 0.255 0.000 0.996 112 E CA 0.696 57.272 56.400 0.293 0.000 0.840 112 E CB -0.061 29.782 29.700 0.238 0.000 0.772 112 E HN 0.495 nan 8.360 nan 0.000 0.491 113 A N 1.088 124.000 122.820 0.153 0.000 1.873 113 A HA -0.135 4.201 4.320 0.026 0.000 0.215 113 A C 2.211 179.829 177.584 0.057 0.000 1.186 113 A CA 0.888 52.969 52.037 0.073 0.000 0.616 113 A CB -0.601 18.387 19.000 -0.021 0.000 0.823 113 A HN 0.266 nan 8.150 nan 0.000 0.442 114 L N -2.177 119.084 121.223 0.063 0.000 2.046 114 L HA -0.209 4.146 4.340 0.026 0.000 0.208 114 L C 2.574 179.505 176.870 0.102 0.000 1.077 114 L CA 1.859 56.729 54.840 0.049 0.000 0.747 114 L CB -0.615 41.490 42.059 0.076 0.000 0.896 114 L HN 0.592 nan 8.230 nan 0.000 0.432 115 Y N 0.457 120.805 120.300 0.080 0.000 2.145 115 Y HA -0.298 4.266 4.550 0.023 0.000 0.286 115 Y C 2.479 178.418 175.900 0.065 0.000 1.145 115 Y CA 1.443 59.603 58.100 0.100 0.000 1.148 115 Y CB -0.300 38.256 38.460 0.160 0.000 0.981 115 Y HN 0.113 nan 8.280 nan 0.000 0.507 116 A N -0.855 122.056 122.820 0.150 0.000 1.933 116 A HA -0.184 4.151 4.320 0.026 0.000 0.218 116 A C 2.212 179.758 177.584 -0.063 0.000 1.175 116 A CA 2.273 54.338 52.037 0.046 0.000 0.628 116 A CB -1.293 17.780 19.000 0.122 0.000 0.814 116 A HN 0.520 nan 8.150 nan 0.000 0.444 117 T N 0.197 114.730 114.554 -0.035 0.000 2.701 117 T HA -0.065 4.301 4.350 0.026 0.000 0.263 117 T C 1.830 176.500 174.700 -0.049 0.000 1.040 117 T CA 1.537 63.624 62.100 -0.022 0.000 1.147 117 T CB -0.366 68.474 68.868 -0.047 0.000 0.865 117 T HN 0.414 nan 8.240 nan 0.000 0.426 118 I N 0.934 121.438 120.570 -0.109 0.000 2.202 118 I HA -0.159 4.027 4.170 0.026 0.000 0.242 118 I C 2.884 178.889 176.117 -0.187 0.000 1.091 118 I CA 1.037 62.256 61.300 -0.135 0.000 1.368 118 I CB -0.330 37.592 38.000 -0.129 0.000 1.058 118 I HN 0.151 nan 8.210 nan 0.000 0.410 119 Q N 0.387 120.000 119.800 -0.311 0.000 2.170 119 Q HA -0.122 4.233 4.340 0.026 0.000 0.203 119 Q C 2.218 178.080 176.000 -0.231 0.000 0.976 119 Q CA 1.710 57.316 55.803 -0.330 0.000 0.858 119 Q CB -0.470 27.955 28.738 -0.521 0.000 0.907 119 Q HN 0.612 nan 8.270 nan 0.000 0.433 120 G N -1.330 107.330 108.800 -0.234 0.000 2.777 120 G HA2 -0.107 3.868 3.960 0.026 0.000 0.211 120 G HA3 -0.107 3.868 3.960 0.026 0.000 0.211 120 G C 0.971 175.586 174.900 -0.475 0.000 1.149 120 G CA 0.081 44.990 45.100 -0.319 0.000 0.785 120 G HN 0.320 nan 8.290 nan 0.000 0.536 121 H N -1.296 117.700 119.070 -0.124 0.000 3.398 121 H HA 0.225 4.796 4.556 0.025 0.000 0.260 121 H C -0.201 175.057 175.328 -0.116 0.000 1.189 121 H CA -0.044 55.936 56.048 -0.114 0.000 1.145 121 H CB 1.307 30.996 29.762 -0.122 0.000 1.599 121 H HN 0.209 nan 8.280 nan 0.000 0.615 122 V N -0.231 119.655 119.914 -0.047 0.000 2.531 122 V HA 0.519 4.655 4.120 0.026 0.000 0.301 122 V C -0.800 175.244 176.094 -0.084 0.000 1.034 122 V CA -0.660 61.598 62.300 -0.070 0.000 0.865 122 V CB 2.935 34.700 31.823 -0.097 0.000 0.995 122 V HN -0.074 nan 8.190 nan 0.000 0.424 123 D N 3.102 123.460 120.400 -0.071 0.000 2.442 123 D HA 0.349 5.004 4.640 0.026 0.000 0.254 123 D C -0.089 176.170 176.300 -0.068 0.000 1.069 123 D CA -0.567 53.392 54.000 -0.067 0.000 1.017 123 D CB 2.082 42.850 40.800 -0.053 0.000 1.172 123 D HN 0.800 nan 8.370 nan 0.000 0.561 124 E N -0.423 119.741 120.200 -0.060 0.000 2.558 124 E HA 0.245 4.610 4.350 0.026 0.000 0.255 124 E C 0.594 177.160 176.600 -0.056 0.000 0.968 124 E CA 1.049 57.414 56.400 -0.057 0.000 0.939 124 E CB 0.287 29.959 29.700 -0.046 0.000 0.921 124 E HN 0.692 nan 8.360 nan 0.000 0.477 125 G N 4.082 112.844 108.800 -0.064 0.000 2.241 125 G HA2 -0.231 3.744 3.960 0.026 0.000 0.244 125 G HA3 -0.231 3.744 3.960 0.026 0.000 0.244 125 G C -0.041 174.810 174.900 -0.082 0.000 0.998 125 G CA 0.031 45.091 45.100 -0.065 0.000 0.621 125 G HN 0.595 nan 8.290 nan 0.000 0.519 126 D N 2.002 122.351 120.400 -0.086 0.000 2.458 126 D HA 0.378 5.034 4.640 0.026 0.000 0.243 126 D C 0.722 176.940 176.300 -0.137 0.000 1.146 126 D CA 0.520 54.459 54.000 -0.102 0.000 0.877 126 D CB 0.624 41.368 40.800 -0.093 0.000 1.176 126 D HN 0.564 nan 8.370 nan 0.000 0.461 127 E N 0.609 120.710 120.200 -0.165 0.000 2.266 127 E HA 0.409 4.775 4.350 0.026 0.000 0.277 127 E C -0.665 175.779 176.600 -0.259 0.000 1.018 127 E CA -0.741 55.529 56.400 -0.217 0.000 0.840 127 E CB 1.764 31.320 29.700 -0.241 0.000 1.082 127 E HN 0.083 nan 8.360 nan 0.000 0.395 128 V N 4.020 123.756 119.914 -0.296 0.000 2.483 128 V HA 0.243 4.378 4.120 0.026 0.000 0.297 128 V C -0.401 175.457 176.094 -0.393 0.000 1.027 128 V CA -0.872 61.237 62.300 -0.319 0.000 0.855 128 V CB 1.366 33.023 31.823 -0.277 0.000 0.995 128 V HN 0.564 nan 8.190 nan 0.000 0.424 129 I N 6.250 126.585 120.570 -0.393 0.000 2.395 129 I HA 0.610 4.796 4.170 0.026 0.000 0.289 129 I C -0.587 175.355 176.117 -0.291 0.000 1.023 129 I CA 0.509 61.582 61.300 -0.378 0.000 1.350 129 I CB 0.613 38.373 38.000 -0.399 0.000 1.409 129 I HN 0.536 nan 8.210 nan 0.000 0.507 130 I N 7.697 128.094 120.570 -0.289 0.000 2.465 130 I HA 0.399 4.584 4.170 0.026 0.000 0.291 130 I C -0.756 175.414 176.117 0.089 0.000 1.014 130 I CA -0.625 60.596 61.300 -0.132 0.000 1.093 130 I CB 1.847 39.688 38.000 -0.264 0.000 1.267 130 I HN 0.483 nan 8.210 nan 0.000 0.431 131 I N 5.517 126.199 120.570 0.187 0.000 2.331 131 I HA 0.218 4.403 4.170 0.026 0.000 0.292 131 I C 0.106 176.449 176.117 0.378 0.000 0.998 131 I CA -0.088 61.359 61.300 0.245 0.000 1.267 131 I CB 0.768 38.879 38.000 0.184 0.000 1.386 131 I HN 0.508 nan 8.210 nan 0.000 0.476 132 E N 7.662 128.068 120.200 0.344 0.000 2.277 132 E HA 0.348 4.714 4.350 0.026 0.000 0.274 132 E C -2.318 174.310 176.600 0.047 0.000 1.022 132 E CA -1.861 54.672 56.400 0.222 0.000 0.853 132 E CB 0.681 30.498 29.700 0.195 0.000 1.086 132 E HN 0.280 nan 8.360 nan 0.000 0.397 133 P HA 0.074 nan 4.420 nan 0.000 0.275 133 P C -1.080 176.169 177.300 -0.085 0.000 1.228 133 P CA -0.094 62.684 63.100 -0.538 0.000 0.786 133 P CB 0.235 31.588 31.700 -0.578 0.000 0.927 134 F N 0.239 120.134 119.950 -0.092 0.000 2.546 134 F HA 0.604 5.146 4.527 0.025 0.000 0.320 134 F C -0.371 175.343 175.800 -0.143 0.000 1.076 134 F CA -1.956 56.027 58.000 -0.029 0.000 0.928 134 F CB 0.548 39.660 39.000 0.185 0.000 1.189 134 F HN 0.093 nan 8.300 nan 0.000 0.465 135 F N 4.470 124.156 119.950 -0.439 0.000 2.612 135 F HA 0.027 4.571 4.527 0.027 0.000 0.389 135 F C 1.755 177.468 175.800 -0.146 0.000 1.055 135 F CA -0.394 57.336 58.000 -0.450 0.000 1.232 135 F CB 0.335 38.918 39.000 -0.694 0.000 1.044 135 F HN 0.742 nan 8.300 nan 0.000 0.560 136 D N 3.868 124.070 120.400 -0.330 0.000 2.263 136 D HA -0.234 4.421 4.640 0.026 0.000 0.208 136 D C 2.048 178.342 176.300 -0.009 0.000 0.971 136 D CA 1.407 55.336 54.000 -0.119 0.000 0.867 136 D CB -1.087 39.578 40.800 -0.224 0.000 0.929 136 D HN 0.629 nan 8.370 nan 0.000 0.492 137 C N -0.711 118.418 119.300 -0.284 0.000 2.500 137 C HA 0.041 4.517 4.460 0.026 0.000 0.273 137 C C 2.450 177.584 174.990 0.241 0.000 1.428 137 C CA -0.519 58.513 59.018 0.023 0.000 1.766 137 C CB -1.545 26.141 27.740 -0.089 0.000 1.817 137 C HN 0.080 nan 8.230 nan 0.000 0.543 138 Y N 2.274 122.686 120.300 0.186 0.000 2.070 138 Y HA -0.134 4.431 4.550 0.024 0.000 0.280 138 Y C 2.685 178.596 175.900 0.018 0.000 1.148 138 Y CA 1.866 60.018 58.100 0.087 0.000 1.125 138 Y CB -1.367 37.120 38.460 0.046 0.000 0.975 138 Y HN 0.519 nan 8.280 nan 0.000 0.492 139 E N 0.361 120.681 120.200 0.199 0.000 2.038 139 E HA -0.177 4.188 4.350 0.026 0.000 0.195 139 E C -0.647 176.048 176.600 0.158 0.000 1.000 139 E CA 1.683 58.165 56.400 0.137 0.000 0.803 139 E CB -0.887 28.965 29.700 0.252 0.000 0.750 139 E HN 0.232 nan 8.360 nan 0.000 0.448 140 P HA -0.173 nan 4.420 nan 0.000 0.218 140 P C 1.512 178.906 177.300 0.156 0.000 1.148 140 P CA 1.443 64.650 63.100 0.179 0.000 0.822 140 P CB -0.148 31.688 31.700 0.228 0.000 0.784 141 M N -0.176 119.532 119.600 0.179 0.000 2.099 141 M HA -0.116 4.379 4.480 0.026 0.000 0.262 141 M C 2.357 178.670 176.300 0.020 0.000 1.067 141 M CA 1.918 57.310 55.300 0.153 0.000 1.124 141 M CB -0.944 31.770 32.600 0.190 0.000 1.353 141 M HN -0.151 nan 8.290 nan 0.000 0.410 142 V N -1.412 118.501 119.914 -0.003 0.000 2.343 142 V HA -0.251 3.884 4.120 0.026 0.000 0.247 142 V C 1.995 178.044 176.094 -0.075 0.000 1.051 142 V CA 1.763 64.020 62.300 -0.071 0.000 1.036 142 V CB -1.082 30.674 31.823 -0.110 0.000 0.654 142 V HN 0.409 nan 8.190 nan 0.000 0.451 143 K N 1.250 121.626 120.400 -0.040 0.000 2.026 143 K HA -0.030 4.305 4.320 0.026 0.000 0.208 143 K C 2.443 178.973 176.600 -0.117 0.000 1.048 143 K CA 1.660 57.915 56.287 -0.052 0.000 0.929 143 K CB -0.639 31.860 32.500 -0.002 0.000 0.713 143 K HN 0.588 nan 8.250 nan 0.000 0.439 144 A N 1.159 123.881 122.820 -0.163 0.000 2.070 144 A HA -0.080 4.255 4.320 0.026 0.000 0.220 144 A C 2.131 179.574 177.584 -0.234 0.000 1.159 144 A CA 1.723 53.552 52.037 -0.347 0.000 0.656 144 A CB -0.425 18.325 19.000 -0.416 0.000 0.800 144 A HN 0.347 nan 8.150 nan 0.000 0.453 145 A N -2.084 120.641 122.820 -0.158 0.000 2.251 145 A HA 0.425 4.761 4.320 0.026 0.000 0.209 145 A C 1.780 179.293 177.584 -0.117 0.000 1.187 145 A CA 1.147 53.099 52.037 -0.142 0.000 0.823 145 A CB -0.707 18.203 19.000 -0.150 0.000 0.846 145 A HN 1.805 nan 8.150 nan 0.000 0.486 146 G N -1.763 106.970 108.800 -0.112 0.000 2.176 146 G HA2 -0.057 3.918 3.960 0.026 0.000 0.253 146 G HA3 -0.057 3.918 3.960 0.026 0.000 0.253 146 G C 0.748 175.596 174.900 -0.087 0.000 0.979 146 G CA 0.301 45.347 45.100 -0.089 0.000 0.641 146 G HN 1.353 nan 8.290 nan 0.000 0.530 147 G N -0.577 108.163 108.800 -0.100 0.000 2.634 147 G HA2 0.557 4.532 3.960 0.026 0.000 0.255 147 G HA3 0.557 4.532 3.960 0.026 0.000 0.255 147 G C 0.055 174.886 174.900 -0.114 0.000 1.205 147 G CA -0.536 44.497 45.100 -0.112 0.000 0.884 147 G HN 0.746 nan 8.290 nan 0.000 0.549 148 I N 2.416 122.903 120.570 -0.139 0.000 2.405 148 I HA 0.242 4.427 4.170 0.026 0.000 0.280 148 I C -2.089 173.888 176.117 -0.233 0.000 1.027 148 I CA -2.007 59.204 61.300 -0.148 0.000 1.161 148 I CB 2.100 40.023 38.000 -0.127 0.000 1.300 148 I HN 0.252 nan 8.210 nan 0.000 0.463 149 P HA 0.204 nan 4.420 nan 0.000 0.275 149 P C -1.016 175.864 177.300 -0.700 0.000 1.227 149 P CA -0.284 62.475 63.100 -0.569 0.000 0.781 149 P CB 0.671 31.968 31.700 -0.671 0.000 0.906 150 R N 2.617 122.666 120.500 -0.751 0.000 2.480 150 R HA 0.598 4.953 4.340 0.026 0.000 0.306 150 R C -0.600 175.346 176.300 -0.590 0.000 0.958 150 R CA -0.581 55.192 56.100 -0.545 0.000 0.861 150 R CB 1.145 31.244 30.300 -0.334 0.000 1.171 150 R HN 0.323 nan 8.270 nan 0.000 0.445 151 F N 2.707 122.634 119.950 -0.038 0.000 2.492 151 F HA 0.588 5.128 4.527 0.022 0.000 0.327 151 F C 0.355 176.183 175.800 0.048 0.000 1.079 151 F CA -0.999 57.009 58.000 0.013 0.000 0.967 151 F CB 1.543 40.591 39.000 0.080 0.000 1.169 151 F HN 0.212 nan 8.300 nan 0.000 0.472 152 I N 3.966 124.691 120.570 0.257 0.000 2.500 152 I HA 0.323 4.509 4.170 0.026 0.000 0.286 152 I C -2.765 173.488 176.117 0.227 0.000 1.063 152 I CA -2.067 59.350 61.300 0.194 0.000 1.062 152 I CB 2.350 40.427 38.000 0.128 0.000 1.223 152 I HN 0.255 nan 8.210 nan 0.000 0.435 153 P HA 0.359 nan 4.420 nan 0.000 0.288 153 P C -0.794 176.626 177.300 0.199 0.000 1.267 153 P CA -0.499 62.758 63.100 0.263 0.000 0.815 153 P CB 1.603 33.496 31.700 0.322 0.000 0.989 154 L N 3.506 124.859 121.223 0.216 0.000 2.380 154 L HA 0.311 4.667 4.340 0.026 0.000 0.273 154 L C 1.053 178.067 176.870 0.239 0.000 1.138 154 L CA 0.131 55.097 54.840 0.211 0.000 0.832 154 L CB 0.115 42.295 42.059 0.202 0.000 1.124 154 L HN 0.358 nan 8.230 nan 0.000 0.454 155 K N 3.365 123.782 120.400 0.028 0.000 2.469 155 K HA 0.610 4.946 4.320 0.026 0.000 0.254 155 K C -2.902 173.368 176.600 -0.550 0.000 0.939 155 K CA -2.070 54.033 56.287 -0.307 0.000 0.812 155 K CB 2.017 34.411 32.500 -0.177 0.000 1.301 155 K HN 0.137 nan 8.250 nan 0.000 0.433 156 P HA 0.030 nan 4.420 nan 0.000 0.272 156 P C -0.838 176.239 177.300 -0.371 0.000 1.240 156 P CA -0.491 62.078 63.100 -0.886 0.000 0.791 156 P CB 0.348 31.446 31.700 -1.004 0.000 0.978 157 N N 1.748 120.319 118.700 -0.215 0.000 2.868 157 N HA 0.101 4.856 4.740 0.026 0.000 0.252 157 N C -0.384 175.075 175.510 -0.085 0.000 1.130 157 N CA 0.028 53.012 53.050 -0.110 0.000 1.026 157 N CB -0.513 37.943 38.487 -0.051 0.000 1.335 157 N HN 0.360 nan 8.380 nan 0.000 0.516 158 K N 0.221 120.565 120.400 -0.094 0.000 6.478 158 K HA -0.149 4.186 4.320 0.026 0.000 0.706 158 K C -0.941 175.630 176.600 -0.048 0.000 2.136 158 K CA 0.723 56.972 56.287 -0.063 0.000 1.616 158 K CB -0.528 31.950 32.500 -0.038 0.000 1.834 158 K HN 0.371 nan 8.250 nan 0.000 0.304 159 T N 2.272 116.799 114.554 -0.044 0.000 2.753 159 T HA 0.333 4.698 4.350 0.026 0.000 0.297 159 T C 1.335 176.034 174.700 -0.002 0.000 0.981 159 T CA -0.168 61.926 62.100 -0.009 0.000 0.956 159 T CB 1.661 70.536 68.868 0.012 0.000 0.936 159 T HN 0.645 nan 8.240 nan 0.000 0.463 160 G N 1.828 110.635 108.800 0.011 0.000 2.497 160 G HA2 0.458 4.433 3.960 0.026 0.000 0.210 160 G HA3 0.458 4.433 3.960 0.026 0.000 0.210 160 G C 0.816 175.726 174.900 0.017 0.000 1.177 160 G CA 0.484 45.589 45.100 0.009 0.000 0.822 160 G HN 0.844 nan 8.290 nan 0.000 0.550 161 G N -0.917 107.903 108.800 0.033 0.000 2.861 161 G HA2 0.345 4.321 3.960 0.026 0.000 0.160 161 G HA3 0.345 4.321 3.960 0.026 0.000 0.160 161 G C -0.501 174.439 174.900 0.067 0.000 1.570 161 G CA 0.414 45.539 45.100 0.042 0.000 0.925 161 G HN 0.223 nan 8.290 nan 0.000 0.754 162 T N 2.033 116.626 114.554 0.064 0.000 2.767 162 T HA 0.594 4.959 4.350 0.026 0.000 0.288 162 T C 0.165 174.919 174.700 0.091 0.000 0.963 162 T CA -0.035 62.112 62.100 0.080 0.000 1.019 162 T CB 0.988 69.889 68.868 0.055 0.000 0.923 162 T HN 0.567 nan 8.240 nan 0.000 0.468 163 I N -0.329 120.319 120.570 0.130 0.000 3.436 163 I HA 0.894 5.079 4.170 0.026 0.000 0.300 163 I C -0.053 176.159 176.117 0.157 0.000 1.131 163 I CA -1.135 60.250 61.300 0.142 0.000 1.001 163 I CB 1.980 40.082 38.000 0.170 0.000 1.305 163 I HN 0.514 nan 8.210 nan 0.000 0.494 164 S N 0.082 115.881 115.700 0.165 0.000 2.638 164 S HA 0.353 4.839 4.470 0.026 0.000 0.298 164 S C 0.908 175.612 174.600 0.174 0.000 1.111 164 S CA -0.018 58.268 58.200 0.143 0.000 1.027 164 S CB 1.503 64.782 63.200 0.131 0.000 1.064 164 S HN 0.862 nan 8.310 nan 0.000 0.525 165 S N 2.449 118.190 115.700 0.068 0.000 2.474 165 S HA -0.014 4.472 4.470 0.026 0.000 0.235 165 S C 1.858 176.499 174.600 0.069 0.000 0.997 165 S CA 0.748 58.963 58.200 0.025 0.000 0.949 165 S CB -0.801 62.337 63.200 -0.103 0.000 0.766 165 S HN 1.006 nan 8.310 nan 0.000 0.517 166 A N 2.058 124.889 122.820 0.018 0.000 2.067 166 A HA -0.059 4.276 4.320 0.026 0.000 0.219 166 A C 1.795 179.437 177.584 0.097 0.000 1.158 166 A CA 1.323 53.372 52.037 0.021 0.000 0.661 166 A CB -0.497 18.508 19.000 0.007 0.000 0.801 166 A HN 0.479 nan 8.150 nan 0.000 0.452 167 D N -1.578 118.916 120.400 0.157 0.000 2.312 167 D HA -0.059 4.597 4.640 0.026 0.000 0.211 167 D C -0.392 175.967 176.300 0.098 0.000 0.964 167 D CA 0.419 54.490 54.000 0.119 0.000 0.877 167 D CB -0.087 40.779 40.800 0.111 0.000 0.924 167 D HN 0.600 nan 8.370 nan 0.000 0.515 168 W N 1.927 123.205 121.300 -0.036 0.000 2.387 168 W HA 0.289 4.964 4.660 0.025 0.000 0.310 168 W C 0.306 176.790 176.519 -0.058 0.000 1.181 168 W CA -0.578 56.735 57.345 -0.053 0.000 1.333 168 W CB 0.392 29.797 29.460 -0.091 0.000 1.286 168 W HN -0.329 nan 8.180 nan 0.000 0.455 169 V N 3.380 123.344 119.914 0.082 0.000 3.040 169 V HA 0.757 4.892 4.120 0.026 0.000 0.312 169 V C -0.423 175.700 176.094 0.048 0.000 1.115 169 V CA -1.695 60.639 62.300 0.056 0.000 0.998 169 V CB 1.324 33.165 31.823 0.030 0.000 1.042 169 V HN 0.389 nan 8.190 nan 0.000 0.433 170 L N -0.394 120.859 121.223 0.051 0.000 2.387 170 L HA 0.701 5.056 4.340 0.026 0.000 0.266 170 L C -0.039 176.858 176.870 0.045 0.000 1.059 170 L CA -0.467 54.408 54.840 0.058 0.000 0.801 170 L CB 1.279 43.383 42.059 0.075 0.000 1.223 170 L HN 0.792 nan 8.230 nan 0.000 0.456 171 D N 0.930 121.358 120.400 0.047 0.000 2.316 171 D HA 0.107 4.762 4.640 0.026 0.000 0.245 171 D C 0.335 176.661 176.300 0.044 0.000 1.171 171 D CA -0.025 53.997 54.000 0.038 0.000 0.856 171 D CB 0.976 41.796 40.800 0.034 0.000 1.090 171 D HN 0.770 nan 8.370 nan 0.000 0.476 172 N N 3.124 121.846 118.700 0.036 0.000 2.149 172 N HA -0.164 4.591 4.740 0.026 0.000 0.188 172 N C 1.437 176.971 175.510 0.041 0.000 1.019 172 N CA 0.765 53.837 53.050 0.036 0.000 0.857 172 N CB 0.126 38.627 38.487 0.023 0.000 0.997 172 N HN 0.508 nan 8.380 nan 0.000 0.426 173 N N 0.866 119.588 118.700 0.037 0.000 2.188 173 N HA -0.164 4.592 4.740 0.026 0.000 0.184 173 N C 1.569 177.109 175.510 0.050 0.000 1.018 173 N CA 0.679 53.753 53.050 0.040 0.000 0.858 173 N CB 0.016 38.522 38.487 0.032 0.000 0.989 173 N HN 0.355 nan 8.380 nan 0.000 0.426 174 E N 1.215 121.445 120.200 0.050 0.000 2.153 174 E HA -0.137 4.228 4.350 0.026 0.000 0.194 174 E C 2.124 178.767 176.600 0.073 0.000 0.988 174 E CA 0.435 56.868 56.400 0.055 0.000 0.811 174 E CB 0.106 29.840 29.700 0.056 0.000 0.746 174 E HN 0.306 nan 8.360 nan 0.000 0.466 175 L N 0.907 122.184 121.223 0.089 0.000 2.005 175 L HA -0.183 4.172 4.340 0.026 0.000 0.207 175 L C 2.253 179.249 176.870 0.210 0.000 1.072 175 L CA 1.661 56.586 54.840 0.141 0.000 0.744 175 L CB -0.327 41.810 42.059 0.130 0.000 0.895 175 L HN 0.212 nan 8.230 nan 0.000 0.433 176 E N 0.206 120.486 120.200 0.134 0.000 2.110 176 E HA -0.213 4.152 4.350 0.026 0.000 0.193 176 E C 2.063 178.751 176.600 0.146 0.000 0.988 176 E CA 1.068 57.553 56.400 0.142 0.000 0.804 176 E CB -0.355 29.400 29.700 0.092 0.000 0.745 176 E HN 0.543 nan 8.360 nan 0.000 0.458 177 A N 1.485 124.359 122.820 0.091 0.000 1.986 177 A HA -0.167 4.169 4.320 0.026 0.000 0.220 177 A C 2.125 179.701 177.584 -0.013 0.000 1.171 177 A CA 1.156 53.217 52.037 0.041 0.000 0.640 177 A CB -0.402 18.618 19.000 0.033 0.000 0.811 177 A HN 0.164 nan 8.150 nan 0.000 0.451 178 L N -1.857 119.367 121.223 0.002 0.000 2.492 178 L HA 0.237 4.592 4.340 0.026 0.000 0.223 178 L C -0.074 176.624 176.870 -0.288 0.000 1.132 178 L CA 0.614 55.378 54.840 -0.126 0.000 0.850 178 L CB -0.624 41.355 42.059 -0.133 0.000 0.966 178 L HN 0.278 nan 8.230 nan 0.000 0.454 179 F N 1.384 121.097 119.950 -0.394 0.000 2.420 179 F HA 0.284 4.828 4.527 0.028 0.000 0.352 179 F C 0.900 175.913 175.800 -1.311 0.000 1.108 179 F CA -0.257 57.277 58.000 -0.776 0.000 1.162 179 F CB 0.345 38.859 39.000 -0.810 0.000 1.118 179 F HN 0.201 nan 8.300 nan 0.000 0.510 180 N N 1.025 119.035 118.700 -1.149 0.000 3.277 180 N HA 0.121 4.876 4.740 0.026 0.000 0.278 180 N C -0.029 175.185 175.510 -0.494 0.000 1.544 180 N CA -0.613 51.817 53.050 -1.033 0.000 0.869 180 N CB 1.024 39.230 38.487 -0.468 0.000 1.584 180 N HN 0.219 nan 8.380 nan 0.000 0.564 181 E N 0.160 120.298 120.200 -0.103 0.000 2.482 181 E HA 0.080 4.445 4.350 0.026 0.000 0.196 181 E C 0.691 177.297 176.600 0.010 0.000 1.047 181 E CA 0.719 57.187 56.400 0.112 0.000 0.869 181 E CB -0.039 29.758 29.700 0.162 0.000 0.836 181 E HN 0.450 nan 8.360 nan 0.000 0.520 182 K N -0.552 119.798 120.400 -0.083 0.000 2.356 182 K HA 0.089 4.424 4.320 0.026 0.000 0.195 182 K C 0.155 176.672 176.600 -0.139 0.000 1.037 182 K CA 0.152 56.382 56.287 -0.096 0.000 1.014 182 K CB 0.436 32.869 32.500 -0.111 0.000 0.815 182 K HN -0.073 nan 8.250 nan 0.000 0.507 183 T N 1.934 116.368 114.554 -0.201 0.000 2.793 183 T HA -0.013 4.352 4.350 0.026 0.000 0.289 183 T C 0.881 175.485 174.700 -0.160 0.000 0.956 183 T CA 0.549 62.488 62.100 -0.269 0.000 1.177 183 T CB 1.034 69.632 68.868 -0.449 0.000 0.897 183 T HN 0.065 nan 8.240 nan 0.000 0.533 184 K N 3.394 123.695 120.400 -0.165 0.000 2.287 184 K HA 0.353 4.688 4.320 0.026 0.000 0.199 184 K C 0.467 176.990 176.600 -0.128 0.000 1.061 184 K CA 0.440 56.660 56.287 -0.112 0.000 0.976 184 K CB 0.421 32.860 32.500 -0.101 0.000 0.898 184 K HN 0.684 nan 8.250 nan 0.000 0.492 185 M N 0.444 119.935 119.600 -0.182 0.000 2.520 185 M HA 0.409 4.905 4.480 0.026 0.000 0.283 185 M C -1.922 174.240 176.300 -0.231 0.000 1.237 185 M CA -0.934 54.256 55.300 -0.184 0.000 0.885 185 M CB 1.898 34.391 32.600 -0.179 0.000 1.727 185 M HN 0.040 nan 8.290 nan 0.000 0.468 186 I N 3.854 124.315 120.570 -0.181 0.000 2.582 186 I HA 0.562 4.747 4.170 0.026 0.000 0.292 186 I C -1.751 174.265 176.117 -0.168 0.000 1.066 186 I CA -0.829 60.366 61.300 -0.175 0.000 1.053 186 I CB 1.833 39.796 38.000 -0.061 0.000 1.241 186 I HN 0.755 nan 8.210 nan 0.000 0.421 187 I N 8.259 128.707 120.570 -0.203 0.000 2.339 187 I HA 0.423 4.608 4.170 0.026 0.000 0.290 187 I C -0.290 175.747 176.117 -0.134 0.000 0.994 187 I CA -0.679 60.463 61.300 -0.263 0.000 1.191 187 I CB 1.496 39.183 38.000 -0.522 0.000 1.343 187 I HN 0.474 nan 8.210 nan 0.000 0.458 188 I N 3.192 123.708 120.570 -0.090 0.000 2.693 188 I HA 0.562 4.748 4.170 0.026 0.000 0.303 188 I C -0.841 175.305 176.117 0.048 0.000 1.025 188 I CA -0.566 60.743 61.300 0.016 0.000 1.086 188 I CB 2.108 40.118 38.000 0.017 0.000 1.268 188 I HN 0.602 nan 8.210 nan 0.000 0.440 189 N N 3.330 122.120 118.700 0.151 0.000 2.540 189 N HA 0.457 5.212 4.740 0.026 0.000 0.275 189 N C -1.637 173.972 175.510 0.166 0.000 1.053 189 N CA -0.308 52.837 53.050 0.160 0.000 0.876 189 N CB 1.518 40.143 38.487 0.231 0.000 1.284 189 N HN 0.852 nan 8.380 nan 0.000 0.518 190 T N 1.969 116.594 114.554 0.118 0.000 2.928 190 T HA 0.396 4.762 4.350 0.026 0.000 0.296 190 T C -2.916 171.892 174.700 0.180 0.000 1.000 190 T CA -1.253 60.932 62.100 0.141 0.000 0.989 190 T CB 1.949 70.879 68.868 0.104 0.000 1.005 190 T HN 0.299 nan 8.240 nan 0.000 0.442 191 P HA 0.161 nan 4.420 nan 0.000 0.268 191 P C -0.461 176.915 177.300 0.127 0.000 1.205 191 P CA -0.255 62.903 63.100 0.096 0.000 0.771 191 P CB 0.225 31.922 31.700 -0.006 0.000 0.858 192 H N 2.361 121.424 119.070 -0.012 0.000 2.683 192 H HA 0.213 4.784 4.556 0.025 0.000 0.339 192 H C 0.021 175.301 175.328 -0.079 0.000 1.081 192 H CA 0.113 56.145 56.048 -0.028 0.000 1.432 192 H CB 0.252 29.973 29.762 -0.067 0.000 1.462 192 H HN 0.331 nan 8.280 nan 0.000 0.557 193 N N 5.147 123.474 118.700 -0.623 0.000 2.392 193 N HA 0.204 4.959 4.740 0.026 0.000 0.283 193 N C -2.258 172.659 175.510 -0.988 0.000 1.003 193 N CA -2.123 50.594 53.050 -0.555 0.000 0.892 193 N CB 1.608 39.959 38.487 -0.227 0.000 1.193 193 N HN 0.467 nan 8.380 nan 0.000 0.487 194 P HA 0.108 nan 4.420 nan 0.000 0.267 194 P C 0.817 177.973 177.300 -0.241 0.000 1.289 194 P CA -0.119 62.662 63.100 -0.531 0.000 0.866 194 P CB 0.503 31.837 31.700 -0.610 0.000 1.309 195 L N -0.009 121.170 121.223 -0.073 0.000 2.240 195 L HA 0.263 4.618 4.340 0.026 0.000 0.211 195 L C 1.920 178.738 176.870 -0.087 0.000 1.106 195 L CA 1.835 56.562 54.840 -0.187 0.000 0.793 195 L CB -1.668 40.174 42.059 -0.362 0.000 0.927 195 L HN 0.242 nan 8.230 nan 0.000 0.446 196 G N -0.569 108.225 108.800 -0.009 0.000 2.157 196 G HA2 -0.347 3.628 3.960 0.026 0.000 0.248 196 G HA3 -0.347 3.628 3.960 0.026 0.000 0.248 196 G C 0.627 175.504 174.900 -0.038 0.000 0.979 196 G CA 0.454 45.539 45.100 -0.025 0.000 0.650 196 G HN 0.374 nan 8.290 nan 0.000 0.529 197 K N 0.369 120.749 120.400 -0.034 0.000 2.401 197 K HA 0.453 4.788 4.320 0.026 0.000 0.278 197 K C 0.151 176.721 176.600 -0.050 0.000 1.018 197 K CA -0.112 56.123 56.287 -0.086 0.000 0.981 197 K CB 1.013 33.431 32.500 -0.137 0.000 0.933 197 K HN 0.412 nan 8.250 nan 0.000 0.477 198 V N 7.495 127.342 119.914 -0.111 0.000 2.311 198 V HA 0.255 4.391 4.120 0.026 0.000 0.275 198 V C -0.300 175.769 176.094 -0.043 0.000 1.022 198 V CA -0.714 61.550 62.300 -0.060 0.000 0.830 198 V CB 0.845 32.623 31.823 -0.075 0.000 1.012 198 V HN 0.857 nan 8.190 nan 0.000 0.452 199 M N 6.297 125.890 119.600 -0.012 0.000 2.269 199 M HA 0.179 4.675 4.480 0.026 0.000 0.350 199 M C 0.339 176.637 176.300 -0.003 0.000 1.429 199 M CA 0.112 55.408 55.300 -0.008 0.000 1.063 199 M CB 0.061 32.660 32.600 -0.003 0.000 1.841 199 M HN 0.824 nan 8.290 nan 0.000 0.455 200 D N 2.563 122.970 120.400 0.013 0.000 2.447 200 D HA 0.138 4.794 4.640 0.026 0.000 0.265 200 D C 0.954 177.262 176.300 0.014 0.000 1.250 200 D CA -0.527 53.490 54.000 0.030 0.000 1.046 200 D CB 0.554 41.387 40.800 0.054 0.000 1.095 200 D HN 0.292 nan 8.370 nan 0.000 0.555 201 R N -0.195 120.317 120.500 0.019 0.000 2.083 201 R HA -0.081 4.274 4.340 0.026 0.000 0.237 201 R C 2.055 178.360 176.300 0.008 0.000 1.137 201 R CA 1.817 57.923 56.100 0.010 0.000 0.951 201 R CB -1.503 28.806 30.300 0.015 0.000 0.851 201 R HN 0.668 nan 8.270 nan 0.000 0.434 202 A N 0.863 123.691 122.820 0.013 0.000 1.908 202 A HA -0.192 4.143 4.320 0.026 0.000 0.218 202 A C 2.091 179.680 177.584 0.007 0.000 1.181 202 A CA 1.800 53.843 52.037 0.010 0.000 0.627 202 A CB -0.452 18.557 19.000 0.016 0.000 0.818 202 A HN 0.473 nan 8.150 nan 0.000 0.445 203 E N -0.333 119.873 120.200 0.011 0.000 2.110 203 E HA -0.130 4.236 4.350 0.026 0.000 0.193 203 E C 1.963 178.566 176.600 0.006 0.000 0.988 203 E CA 1.098 57.504 56.400 0.010 0.000 0.804 203 E CB -0.267 29.441 29.700 0.013 0.000 0.745 203 E HN 0.639 nan 8.360 nan 0.000 0.458 204 L N 0.797 122.020 121.223 0.000 0.000 2.056 204 L HA -0.187 4.168 4.340 0.026 0.000 0.207 204 L C 2.341 179.207 176.870 -0.007 0.000 1.078 204 L CA 1.200 56.037 54.840 -0.005 0.000 0.749 204 L CB -0.297 41.753 42.059 -0.014 0.000 0.901 204 L HN 0.113 nan 8.230 nan 0.000 0.433 205 E N -0.357 119.839 120.200 -0.007 0.000 2.110 205 E HA -0.191 4.174 4.350 0.026 0.000 0.193 205 E C 2.276 178.861 176.600 -0.025 0.000 0.988 205 E CA 1.264 57.656 56.400 -0.013 0.000 0.804 205 E CB -0.039 29.655 29.700 -0.010 0.000 0.745 205 E HN 0.248 nan 8.360 nan 0.000 0.458 206 V N 1.176 121.077 119.914 -0.021 0.000 2.282 206 V HA -0.268 3.867 4.120 0.026 0.000 0.249 206 V C 2.547 178.606 176.094 -0.058 0.000 1.057 206 V CA 1.972 64.252 62.300 -0.033 0.000 1.032 206 V CB -0.671 31.145 31.823 -0.013 0.000 0.645 206 V HN 0.339 nan 8.190 nan 0.000 0.447 207 V N -0.703 119.195 119.914 -0.027 0.000 2.548 207 V HA -0.011 4.125 4.120 0.026 0.000 0.249 207 V C 2.390 178.460 176.094 -0.040 0.000 1.055 207 V CA 1.777 64.065 62.300 -0.020 0.000 1.065 207 V CB -0.760 31.093 31.823 0.050 0.000 0.681 207 V HN 0.380 nan 8.190 nan 0.000 0.462 208 A N 1.357 124.160 122.820 -0.029 0.000 1.877 208 A HA -0.173 4.162 4.320 0.026 0.000 0.216 208 A C 2.069 179.624 177.584 -0.049 0.000 1.186 208 A CA 2.004 54.026 52.037 -0.025 0.000 0.620 208 A CB -0.953 18.039 19.000 -0.013 0.000 0.822 208 A HN 0.634 nan 8.150 nan 0.000 0.443 209 N N 0.268 118.927 118.700 -0.068 0.000 2.104 209 N HA -0.140 4.615 4.740 0.026 0.000 0.190 209 N C 1.629 177.058 175.510 -0.135 0.000 1.024 209 N CA 1.507 54.504 53.050 -0.088 0.000 0.853 209 N CB -0.549 37.888 38.487 -0.083 0.000 1.008 209 N HN 0.503 nan 8.380 nan 0.000 0.424 210 L N 0.173 121.258 121.223 -0.230 0.000 2.093 210 L HA -0.109 4.246 4.340 0.026 0.000 0.208 210 L C 2.414 179.165 176.870 -0.199 0.000 1.085 210 L CA 0.740 55.321 54.840 -0.432 0.000 0.755 210 L CB -0.288 41.054 42.059 -1.195 0.000 0.904 210 L HN 0.184 nan 8.230 nan 0.000 0.435 211 C N -0.298 118.968 119.300 -0.057 0.000 2.440 211 C HA -0.131 4.344 4.460 0.026 0.000 0.278 211 C C 2.765 177.800 174.990 0.075 0.000 1.295 211 C CA 0.655 59.750 59.018 0.128 0.000 1.738 211 C CB -0.654 27.140 27.740 0.091 0.000 1.987 211 C HN 0.422 nan 8.230 nan 0.000 0.492 212 K N 0.631 121.030 120.400 -0.001 0.000 2.103 212 K HA -0.066 4.269 4.320 0.026 0.000 0.204 212 K C 2.162 178.725 176.600 -0.061 0.000 1.052 212 K CA 0.868 57.140 56.287 -0.025 0.000 0.945 212 K CB -0.056 32.420 32.500 -0.039 0.000 0.722 212 K HN 0.418 nan 8.250 nan 0.000 0.443 213 K N -0.328 120.002 120.400 -0.117 0.000 2.103 213 K HA -0.119 4.216 4.320 0.026 0.000 0.204 213 K C 1.484 177.891 176.600 -0.323 0.000 1.052 213 K CA 1.157 57.278 56.287 -0.278 0.000 0.945 213 K CB -0.047 32.201 32.500 -0.419 0.000 0.722 213 K HN 0.300 nan 8.250 nan 0.000 0.443 214 W N 1.035 122.341 121.300 0.011 0.000 3.220 214 W HA 0.123 4.799 4.660 0.028 0.000 0.328 214 W C 0.119 176.674 176.519 0.059 0.000 1.205 214 W CA -0.605 56.785 57.345 0.076 0.000 1.773 214 W CB -0.055 29.543 29.460 0.231 0.000 1.086 214 W HN 0.170 nan 8.180 nan 0.000 0.622 215 N N 0.903 119.713 118.700 0.184 0.000 2.727 215 N HA -0.188 4.567 4.740 0.026 0.000 0.251 215 N C -0.782 174.796 175.510 0.112 0.000 1.040 215 N CA 1.099 54.212 53.050 0.105 0.000 0.712 215 N CB -1.160 37.368 38.487 0.068 0.000 0.912 215 N HN 0.096 nan 8.380 nan 0.000 0.545 216 V N -1.527 118.477 119.914 0.150 0.000 2.850 216 V HA 0.653 4.788 4.120 0.026 0.000 0.315 216 V C 0.598 176.696 176.094 0.007 0.000 1.064 216 V CA -1.177 61.175 62.300 0.087 0.000 0.979 216 V CB 2.040 33.955 31.823 0.153 0.000 1.039 216 V HN 0.220 nan 8.190 nan 0.000 0.452 217 L N 3.870 125.049 121.223 -0.075 0.000 2.319 217 L HA 0.410 4.766 4.340 0.026 0.000 0.280 217 L C -0.164 176.627 176.870 -0.132 0.000 1.099 217 L CA -0.118 54.630 54.840 -0.154 0.000 0.828 217 L CB 0.826 42.730 42.059 -0.258 0.000 1.150 217 L HN 1.077 nan 8.230 nan 0.000 0.442 218 C N 6.069 125.291 119.300 -0.130 0.000 2.307 218 C HA 0.532 5.008 4.460 0.026 0.000 0.340 218 C C 0.124 175.010 174.990 -0.173 0.000 1.275 218 C CA -0.515 58.433 59.018 -0.116 0.000 1.811 218 C CB 0.628 28.325 27.740 -0.071 0.000 2.372 218 C HN 0.582 nan 8.230 nan 0.000 0.531 219 V N 6.393 126.197 119.914 -0.183 0.000 2.347 219 V HA 0.415 4.550 4.120 0.026 0.000 0.280 219 V C 0.317 176.293 176.094 -0.195 0.000 1.021 219 V CA 0.070 62.241 62.300 -0.215 0.000 0.847 219 V CB 1.504 33.183 31.823 -0.240 0.000 0.990 219 V HN 0.920 nan 8.190 nan 0.000 0.444 220 S N 3.471 119.056 115.700 -0.190 0.000 2.520 220 S HA 0.242 4.727 4.470 0.026 0.000 0.324 220 S C -0.435 174.073 174.600 -0.152 0.000 1.069 220 S CA -0.653 57.463 58.200 -0.141 0.000 1.121 220 S CB 0.435 63.568 63.200 -0.112 0.000 0.971 220 S HN 0.812 nan 8.310 nan 0.000 0.463 221 D N 4.058 124.388 120.400 -0.118 0.000 2.374 221 D HA 0.122 4.778 4.640 0.026 0.000 0.240 221 D C 0.037 176.270 176.300 -0.112 0.000 1.229 221 D CA 0.037 53.963 54.000 -0.122 0.000 0.895 221 D CB 0.503 41.285 40.800 -0.031 0.000 1.046 221 D HN 0.639 nan 8.370 nan 0.000 0.498 222 E N 2.826 122.931 120.200 -0.158 0.000 2.939 222 E HA 0.050 4.416 4.350 0.026 0.000 0.215 222 E C 1.723 178.140 176.600 -0.306 0.000 1.025 222 E CA -0.123 56.198 56.400 -0.132 0.000 1.259 222 E CB 0.785 30.500 29.700 0.025 0.000 1.228 222 E HN 0.386 nan 8.360 nan 0.000 0.443 223 V N -1.862 117.774 119.914 -0.463 0.000 2.469 223 V HA -0.250 3.885 4.120 0.026 0.000 0.251 223 V C 1.217 176.895 176.094 -0.694 0.000 1.064 223 V CA 1.324 63.235 62.300 -0.647 0.000 1.066 223 V CB -0.815 30.481 31.823 -0.878 0.000 0.667 223 V HN 0.316 nan 8.190 nan 0.000 0.461 224 Y N 2.355 122.454 120.300 -0.335 0.000 2.537 224 Y HA 0.279 4.844 4.550 0.025 0.000 0.303 224 Y C 2.215 177.841 175.900 -0.456 0.000 1.176 224 Y CA -0.267 57.596 58.100 -0.394 0.000 1.273 224 Y CB -1.082 37.125 38.460 -0.422 0.000 1.110 224 Y HN 0.542 nan 8.280 nan 0.000 0.518 225 E N -0.689 119.196 120.200 -0.525 0.000 2.171 225 E HA -0.274 4.091 4.350 0.026 0.000 0.197 225 E C 0.432 176.609 176.600 -0.706 0.000 0.997 225 E CA 2.065 57.903 56.400 -0.936 0.000 0.810 225 E CB -0.544 28.568 29.700 -0.980 0.000 0.738 225 E HN 0.649 nan 8.360 nan 0.000 0.467 226 H N -0.395 118.504 119.070 -0.284 0.000 2.539 226 H HA 0.281 4.852 4.556 0.026 0.000 0.269 226 H C 0.691 175.883 175.328 -0.227 0.000 0.980 226 H CA 0.097 56.017 56.048 -0.215 0.000 1.152 226 H CB 0.263 29.911 29.762 -0.191 0.000 1.407 226 H HN 0.118 nan 8.280 nan 0.000 0.564 227 M N 0.979 120.447 119.600 -0.219 0.000 2.771 227 M HA 0.184 4.679 4.480 0.026 0.000 0.341 227 M C -0.655 175.293 176.300 -0.585 0.000 1.226 227 M CA -0.171 54.901 55.300 -0.379 0.000 0.955 227 M CB 1.064 33.410 32.600 -0.424 0.000 1.318 227 M HN -0.066 nan 8.290 nan 0.000 0.514 228 V N 1.095 120.796 119.914 -0.354 0.000 2.546 228 V HA 0.290 4.426 4.120 0.026 0.000 0.284 228 V C -0.114 175.834 176.094 -0.242 0.000 1.050 228 V CA -0.224 61.906 62.300 -0.282 0.000 0.981 228 V CB 0.616 32.435 31.823 -0.008 0.000 0.990 228 V HN 0.230 nan 8.190 nan 0.000 0.474 229 F N 2.096 122.160 119.950 0.189 0.000 2.384 229 F HA 0.395 4.937 4.527 0.026 0.000 0.338 229 F C 0.938 176.859 175.800 0.203 0.000 1.103 229 F CA -0.818 57.294 58.000 0.188 0.000 1.157 229 F CB 0.624 39.743 39.000 0.199 0.000 1.167 229 F HN 0.392 nan 8.300 nan 0.000 0.529 230 E N 3.252 123.607 120.200 0.259 0.000 2.437 230 E HA 0.009 4.374 4.350 0.026 0.000 0.263 230 E C -1.603 174.917 176.600 -0.133 0.000 1.030 230 E CA -1.493 54.936 56.400 0.050 0.000 0.934 230 E CB 0.196 29.914 29.700 0.031 0.000 0.943 230 E HN 0.278 nan 8.360 nan 0.000 0.444 231 P HA 0.120 nan 4.420 nan 0.000 0.258 231 P C -0.305 176.771 177.300 -0.374 0.000 1.416 231 P CA 0.024 62.897 63.100 -0.377 0.000 0.927 231 P CB 0.005 31.479 31.700 -0.376 0.000 1.444 232 F N 1.445 121.445 119.950 0.084 0.000 2.399 232 F HA 0.400 4.943 4.527 0.026 0.000 0.313 232 F C 1.277 177.114 175.800 0.062 0.000 1.202 232 F CA -0.517 57.526 58.000 0.071 0.000 1.192 232 F CB 0.500 39.550 39.000 0.083 0.000 1.256 232 F HN -0.119 nan 8.300 nan 0.000 0.558 233 E N -0.222 120.137 120.200 0.264 0.000 2.321 233 E HA 0.145 4.510 4.350 0.026 0.000 0.278 233 E C -1.654 175.041 176.600 0.159 0.000 0.902 233 E CA -0.887 55.615 56.400 0.170 0.000 0.758 233 E CB 1.330 31.100 29.700 0.116 0.000 1.213 233 E HN 0.748 nan 8.360 nan 0.000 0.426 234 H N 5.389 124.493 119.070 0.057 0.000 2.767 234 H HA 0.285 4.856 4.556 0.025 0.000 0.316 234 H C -0.805 174.551 175.328 0.047 0.000 1.059 234 H CA 0.104 56.172 56.048 0.034 0.000 1.461 234 H CB 0.519 30.281 29.762 0.000 0.000 1.475 234 H HN 0.478 nan 8.280 nan 0.000 0.531 235 I N 5.983 126.316 120.570 -0.396 0.000 2.378 235 I HA 0.250 4.436 4.170 0.026 0.000 0.291 235 I C 0.199 176.062 176.117 -0.424 0.000 0.992 235 I CA -0.746 60.388 61.300 -0.278 0.000 1.154 235 I CB 1.576 39.508 38.000 -0.114 0.000 1.315 235 I HN 0.444 nan 8.210 nan 0.000 0.448 236 R N 4.761 125.135 120.500 -0.209 0.000 2.248 236 R HA 0.229 4.584 4.340 0.026 0.000 0.328 236 R C 1.169 177.466 176.300 -0.006 0.000 1.067 236 R CA -0.180 55.884 56.100 -0.059 0.000 0.924 236 R CB 0.889 31.278 30.300 0.148 0.000 1.013 236 R HN 0.663 nan 8.270 nan 0.000 0.454 237 I N 3.349 123.907 120.570 -0.020 0.000 2.567 237 I HA -0.307 3.878 4.170 0.026 0.000 0.257 237 I C 2.033 178.179 176.117 0.050 0.000 1.184 237 I CA 1.233 62.535 61.300 0.002 0.000 1.451 237 I CB 0.080 38.071 38.000 -0.015 0.000 1.089 237 I HN 0.826 nan 8.210 nan 0.000 0.441 238 C N -0.541 118.816 119.300 0.096 0.000 2.466 238 C HA 0.015 4.490 4.460 0.026 0.000 0.283 238 C C 2.523 177.673 174.990 0.267 0.000 1.472 238 C CA 0.676 59.813 59.018 0.198 0.000 1.765 238 C CB -2.483 25.435 27.740 0.296 0.000 1.724 238 C HN 0.657 nan 8.230 nan 0.000 0.560 239 T N -2.031 112.623 114.554 0.167 0.000 3.060 239 T HA 0.304 4.670 4.350 0.026 0.000 0.249 239 T C 0.541 175.288 174.700 0.079 0.000 1.079 239 T CA -0.134 62.038 62.100 0.121 0.000 1.013 239 T CB -0.212 68.706 68.868 0.083 0.000 0.975 239 T HN 0.536 nan 8.240 nan 0.000 0.518 240 L N 1.652 122.918 121.223 0.071 0.000 2.452 240 L HA 0.232 4.587 4.340 0.026 0.000 0.267 240 L C -0.919 175.982 176.870 0.052 0.000 1.188 240 L CA -1.648 53.219 54.840 0.045 0.000 0.821 240 L CB 0.306 42.382 42.059 0.028 0.000 1.102 240 L HN -0.037 nan 8.230 nan 0.000 0.470 241 P HA -0.230 nan 4.420 nan 0.000 0.216 241 P C 0.793 178.120 177.300 0.046 0.000 1.062 241 P CA 1.793 64.910 63.100 0.029 0.000 0.995 241 P CB 0.117 31.825 31.700 0.013 0.000 0.762 242 G N -2.869 105.956 108.800 0.041 0.000 4.222 242 G HA2 0.196 4.172 3.960 0.026 0.000 0.301 242 G HA3 0.196 4.172 3.960 0.026 0.000 0.301 242 G C 0.833 175.769 174.900 0.060 0.000 1.171 242 G CA -0.123 45.008 45.100 0.052 0.000 0.937 242 G HN 0.042 nan 8.290 nan 0.000 0.557 243 M N -0.764 118.886 119.600 0.083 0.000 2.486 243 M HA 0.172 4.668 4.480 0.026 0.000 0.264 243 M C 1.986 178.338 176.300 0.087 0.000 1.125 243 M CA -0.104 55.233 55.300 0.062 0.000 1.144 243 M CB -0.665 31.967 32.600 0.053 0.000 1.353 243 M HN 0.647 nan 8.290 nan 0.000 0.466 244 W N 3.040 124.337 121.300 -0.004 0.000 2.318 244 W HA -0.281 4.395 4.660 0.027 0.000 0.313 244 W C 1.699 178.213 176.519 -0.009 0.000 1.221 244 W CA 2.419 59.767 57.345 0.005 0.000 1.266 244 W CB -0.209 29.263 29.460 0.020 0.000 1.150 244 W HN 0.500 nan 8.180 nan 0.000 0.496 245 E N 1.036 121.248 120.200 0.021 0.000 2.265 245 E HA -0.249 4.116 4.350 0.026 0.000 0.196 245 E C 1.542 178.034 176.600 -0.180 0.000 0.996 245 E CA 1.450 57.801 56.400 -0.082 0.000 0.832 245 E CB -0.506 29.212 29.700 0.029 0.000 0.756 245 E HN 0.439 nan 8.360 nan 0.000 0.491 246 R N 0.191 120.589 120.500 -0.170 0.000 2.668 246 R HA 0.265 4.620 4.340 0.026 0.000 0.435 246 R C -0.495 175.677 176.300 -0.213 0.000 1.059 246 R CA -0.312 55.682 56.100 -0.177 0.000 1.073 246 R CB 0.665 30.907 30.300 -0.097 0.000 1.401 246 R HN -0.034 nan 8.270 nan 0.000 0.590 247 T N 0.593 114.968 114.554 -0.299 0.000 2.900 247 T HA 0.611 4.976 4.350 0.026 0.000 0.295 247 T C -1.211 173.247 174.700 -0.404 0.000 1.044 247 T CA -0.618 61.307 62.100 -0.292 0.000 0.995 247 T CB 1.355 70.103 68.868 -0.199 0.000 1.072 247 T HN 0.260 nan 8.240 nan 0.000 0.473 248 I N 3.437 123.796 120.570 -0.350 0.000 2.436 248 I HA 0.401 4.586 4.170 0.026 0.000 0.289 248 I C -0.054 175.824 176.117 -0.398 0.000 1.010 248 I CA -0.541 60.532 61.300 -0.379 0.000 1.098 248 I CB 2.417 40.242 38.000 -0.293 0.000 1.266 248 I HN 0.555 nan 8.210 nan 0.000 0.434 249 T N 6.786 120.983 114.554 -0.594 0.000 2.823 249 T HA 0.689 5.054 4.350 0.026 0.000 0.279 249 T C -0.322 174.020 174.700 -0.597 0.000 0.998 249 T CA -0.378 61.327 62.100 -0.658 0.000 0.994 249 T CB 1.427 69.703 68.868 -0.986 0.000 0.960 249 T HN 0.238 nan 8.240 nan 0.000 0.448 250 I N 1.586 121.929 120.570 -0.378 0.000 2.569 250 I HA 0.713 4.898 4.170 0.026 0.000 0.296 250 I C 0.544 176.437 176.117 -0.373 0.000 1.028 250 I CA -0.629 60.475 61.300 -0.326 0.000 1.082 250 I CB 2.266 40.104 38.000 -0.271 0.000 1.264 250 I HN 0.767 nan 8.210 nan 0.000 0.429 251 G N 2.204 110.591 108.800 -0.689 0.000 2.818 251 G HA2 0.688 4.664 3.960 0.026 0.000 0.286 251 G HA3 0.688 4.664 3.960 0.026 0.000 0.286 251 G C -1.700 172.330 174.900 -1.449 0.000 1.364 251 G CA -0.550 44.015 45.100 -0.892 0.000 0.938 251 G HN 0.495 nan 8.290 nan 0.000 0.490 252 S N -1.533 113.466 115.700 -1.168 0.000 2.572 252 S HA 0.565 5.050 4.470 0.026 0.000 0.274 252 S C 0.906 175.306 174.600 -0.333 0.000 1.150 252 S CA 0.488 58.219 58.200 -0.781 0.000 0.944 252 S CB 1.503 64.451 63.200 -0.421 0.000 1.071 252 S HN 1.522 nan 8.310 nan 0.000 0.479 253 A N 4.142 126.992 122.820 0.050 0.000 1.929 253 A HA 0.357 4.692 4.320 0.026 0.000 0.216 253 A C 1.425 179.203 177.584 0.325 0.000 1.176 253 A CA 1.194 53.554 52.037 0.539 0.000 0.628 253 A CB -1.322 18.119 19.000 0.736 0.000 0.816 253 A HN 1.165 nan 8.150 nan 0.000 0.444 257 F N 2.353 122.448 119.950 0.242 0.000 2.654 257 F HA 0.473 5.015 4.527 0.025 0.000 0.303 257 F C 0.967 176.766 175.800 -0.001 0.000 1.099 257 F CA -0.234 57.832 58.000 0.109 0.000 1.270 257 F CB 0.384 39.299 39.000 -0.142 0.000 1.024 257 F HN -0.021 nan 8.300 nan 0.000 0.548 258 S N 1.129 116.987 115.700 0.264 0.000 3.682 258 S HA -0.207 4.278 4.470 0.026 0.000 0.354 258 S C -0.079 174.474 174.600 -0.079 0.000 1.034 258 S CA 0.336 58.660 58.200 0.206 0.000 1.084 258 S CB -1.919 61.491 63.200 0.351 0.000 0.903 258 S HN 0.376 nan 8.310 nan 0.000 0.470 259 L N 1.194 122.318 121.223 -0.165 0.000 2.594 259 L HA 0.233 4.589 4.340 0.026 0.000 0.245 259 L C 1.588 178.325 176.870 -0.221 0.000 1.460 259 L CA 0.060 54.635 54.840 -0.442 0.000 0.865 259 L CB 0.611 41.996 42.059 -1.124 0.000 1.131 259 L HN 0.490 nan 8.230 nan 0.000 0.506 260 T N -3.874 110.628 114.554 -0.086 0.000 2.881 260 T HA -0.129 4.236 4.350 0.026 0.000 0.270 260 T C 1.806 176.519 174.700 0.022 0.000 1.068 260 T CA 1.220 63.324 62.100 0.005 0.000 1.131 260 T CB -0.109 68.781 68.868 0.038 0.000 0.871 260 T HN 0.518 nan 8.240 nan 0.000 0.479 261 G N -0.629 108.174 108.800 0.006 0.000 2.679 261 G HA2 0.024 3.999 3.960 0.026 0.000 0.212 261 G HA3 0.024 3.999 3.960 0.026 0.000 0.212 261 G C 0.918 176.008 174.900 0.317 0.000 1.137 261 G CA -0.084 45.076 45.100 0.100 0.000 0.787 261 G HN 0.517 nan 8.290 nan 0.000 0.534 262 W N 0.027 121.328 121.300 0.001 0.000 2.737 262 W HA 0.311 4.986 4.660 0.025 0.000 0.262 262 W C 0.903 177.452 176.519 0.049 0.000 1.282 262 W CA -0.677 56.684 57.345 0.028 0.000 1.386 262 W CB 0.036 29.527 29.460 0.052 0.000 1.099 262 W HN 0.069 nan 8.180 nan 0.000 0.621 263 K N 0.285 120.843 120.400 0.263 0.000 3.689 263 K HA -0.187 4.148 4.320 0.026 0.000 0.276 263 K C -0.812 175.904 176.600 0.193 0.000 0.932 263 K CA 0.435 56.824 56.287 0.170 0.000 0.758 263 K CB -1.629 30.935 32.500 0.106 0.000 1.500 263 K HN -0.105 nan 8.250 nan 0.000 0.448 264 I N 0.704 121.417 120.570 0.239 0.000 2.512 264 I HA 0.479 4.664 4.170 0.026 0.000 0.287 264 I C 0.943 177.200 176.117 0.234 0.000 1.069 264 I CA -0.292 61.174 61.300 0.277 0.000 1.056 264 I CB 1.726 39.950 38.000 0.372 0.000 1.229 264 I HN 0.394 nan 8.210 nan 0.000 0.429 265 G N 5.037 113.935 108.800 0.164 0.000 3.176 265 G HA2 0.810 4.786 3.960 0.026 0.000 0.272 265 G HA3 0.810 4.786 3.960 0.026 0.000 0.272 265 G C -2.192 172.812 174.900 0.174 0.000 1.349 265 G CA -0.538 44.499 45.100 -0.106 0.000 0.953 265 G HN 0.615 nan 8.290 nan 0.000 0.559 266 W N -2.598 118.759 121.300 0.095 0.000 3.146 266 W HA 0.791 5.467 4.660 0.026 0.000 0.319 266 W C -0.669 175.840 176.519 -0.017 0.000 1.258 266 W CA -1.443 55.938 57.345 0.060 0.000 1.189 266 W CB 1.151 30.674 29.460 0.105 0.000 1.412 266 W HN 0.927 nan 8.180 nan 0.000 0.567 267 A N 2.193 125.141 122.820 0.213 0.000 2.365 267 A HA 0.913 5.248 4.320 0.026 0.000 0.318 267 A C -1.843 175.808 177.584 0.112 0.000 1.091 267 A CA -0.911 51.149 52.037 0.037 0.000 0.763 267 A CB 0.969 19.936 19.000 -0.056 0.000 1.248 267 A HN 1.206 nan 8.150 nan 0.000 0.442 268 Y N -0.317 119.968 120.300 -0.026 0.000 2.553 268 Y HA 0.894 5.459 4.550 0.026 0.000 0.347 268 Y C 0.118 175.925 175.900 -0.156 0.000 1.019 268 Y CA -0.736 57.338 58.100 -0.042 0.000 1.032 268 Y CB 1.214 39.661 38.460 -0.021 0.000 1.284 268 Y HN 1.576 nan 8.280 nan 0.000 0.466 269 G N 0.815 109.598 108.800 -0.029 0.000 2.327 269 G HA2 0.357 4.333 3.960 0.026 0.000 0.291 269 G HA3 0.357 4.333 3.960 0.026 0.000 0.291 269 G C -3.517 171.137 174.900 -0.410 0.000 1.290 269 G CA -1.195 43.539 45.100 -0.610 0.000 0.857 269 G HN 0.531 nan 8.290 nan 0.000 0.520 270 P HA 0.140 nan 4.420 nan 0.000 0.268 270 P C 0.881 178.143 177.300 -0.064 0.000 1.205 270 P CA 0.218 63.206 63.100 -0.187 0.000 0.771 270 P CB 0.778 32.313 31.700 -0.275 0.000 0.858 271 E N 2.677 122.901 120.200 0.040 0.000 2.187 271 E HA -0.255 4.111 4.350 0.026 0.000 0.199 271 E C 1.725 178.323 176.600 -0.004 0.000 1.004 271 E CA 1.711 58.126 56.400 0.025 0.000 0.813 271 E CB -0.878 28.855 29.700 0.054 0.000 0.736 271 E HN 0.522 nan 8.360 nan 0.000 0.468 272 A N 1.227 124.044 122.820 -0.006 0.000 1.930 272 A HA -0.095 4.241 4.320 0.026 0.000 0.217 272 A C 2.173 179.760 177.584 0.005 0.000 1.175 272 A CA 0.975 53.011 52.037 -0.002 0.000 0.627 272 A CB -0.211 18.788 19.000 -0.002 0.000 0.815 272 A HN 0.127 nan 8.150 nan 0.000 0.443 273 L N -0.587 120.619 121.223 -0.029 0.000 2.162 273 L HA 0.067 4.422 4.340 0.026 0.000 0.205 273 L C 2.287 179.218 176.870 0.101 0.000 1.086 273 L CA 0.933 55.793 54.840 0.034 0.000 0.778 273 L CB -0.862 41.096 42.059 -0.169 0.000 0.928 273 L HN 0.273 nan 8.230 nan 0.000 0.446 274 L N -0.547 120.660 121.223 -0.027 0.000 2.141 274 L HA -0.194 4.161 4.340 0.026 0.000 0.209 274 L C 2.404 179.201 176.870 -0.121 0.000 1.094 274 L CA 1.190 55.986 54.840 -0.074 0.000 0.763 274 L CB -0.607 41.399 42.059 -0.088 0.000 0.908 274 L HN 0.354 nan 8.230 nan 0.000 0.437 275 K N 0.168 120.512 120.400 -0.094 0.000 2.059 275 K HA -0.247 4.088 4.320 0.026 0.000 0.212 275 K C 1.753 178.271 176.600 -0.137 0.000 1.050 275 K CA 2.022 58.241 56.287 -0.113 0.000 0.927 275 K CB -0.086 32.384 32.500 -0.050 0.000 0.714 275 K HN 0.356 nan 8.250 nan 0.000 0.447 276 N N 0.655 119.261 118.700 -0.156 0.000 2.104 276 N HA -0.155 4.600 4.740 0.026 0.000 0.190 276 N C 1.605 176.987 175.510 -0.214 0.000 1.024 276 N CA 1.002 53.896 53.050 -0.260 0.000 0.853 276 N CB -0.260 37.853 38.487 -0.624 0.000 1.008 276 N HN 0.001 nan 8.380 nan 0.000 0.424 277 L N 1.170 122.288 121.223 -0.176 0.000 2.046 277 L HA -0.118 4.237 4.340 0.026 0.000 0.208 277 L C 2.241 179.041 176.870 -0.116 0.000 1.077 277 L CA 1.507 56.274 54.840 -0.121 0.000 0.747 277 L CB -0.803 41.199 42.059 -0.095 0.000 0.896 277 L HN 0.241 nan 8.230 nan 0.000 0.432 278 Q N -1.727 117.924 119.800 -0.247 0.000 2.096 278 Q HA -0.244 4.112 4.340 0.026 0.000 0.204 278 Q C 2.199 178.162 176.000 -0.061 0.000 0.982 278 Q CA 1.413 56.980 55.803 -0.394 0.000 0.850 278 Q CB -0.229 27.995 28.738 -0.857 0.000 0.901 278 Q HN 0.345 nan 8.270 nan 0.000 0.422 279 M N -0.217 119.362 119.600 -0.035 0.000 2.159 279 M HA -0.122 4.374 4.480 0.026 0.000 0.263 279 M C 2.184 178.527 176.300 0.071 0.000 1.063 279 M CA 1.115 56.444 55.300 0.049 0.000 1.110 279 M CB -0.714 31.889 32.600 0.005 0.000 1.374 279 M HN 0.067 nan 8.290 nan 0.000 0.411 280 V N -0.651 119.287 119.914 0.040 0.000 2.270 280 V HA -0.280 3.856 4.120 0.026 0.000 0.245 280 V C 2.559 178.748 176.094 0.157 0.000 1.043 280 V CA 1.923 64.268 62.300 0.075 0.000 1.014 280 V CB -1.076 30.760 31.823 0.020 0.000 0.645 280 V HN 0.501 nan 8.190 nan 0.000 0.447 281 H N 0.447 119.564 119.070 0.079 0.000 2.289 281 H HA -0.283 4.288 4.556 0.026 0.000 0.296 281 H C 2.404 177.809 175.328 0.129 0.000 1.091 281 H CA 2.587 58.699 56.048 0.107 0.000 1.274 281 H CB -0.128 29.670 29.762 0.060 0.000 1.364 281 H HN 0.517 nan 8.280 nan 0.000 0.490 282 Q N 0.052 119.976 119.800 0.207 0.000 2.152 282 Q HA -0.140 4.216 4.340 0.026 0.000 0.206 282 Q C 0.786 176.907 176.000 0.202 0.000 0.985 282 Q CA 1.646 57.577 55.803 0.214 0.000 0.863 282 Q CB 0.087 29.024 28.738 0.332 0.000 0.904 282 Q HN 0.453 nan 8.270 nan 0.000 0.422 283 N N -0.910 117.872 118.700 0.137 0.000 2.273 283 N HA 0.063 4.818 4.740 0.026 0.000 0.231 283 N C 0.298 175.860 175.510 0.087 0.000 1.134 283 N CA 0.107 53.224 53.050 0.112 0.000 0.856 283 N CB 0.654 39.201 38.487 0.100 0.000 1.068 283 N HN 0.250 nan 8.380 nan 0.000 0.510 284 C N -1.514 117.820 119.300 0.056 0.000 2.485 284 C HA 0.331 4.806 4.460 0.026 0.000 0.445 284 C C 1.652 176.636 174.990 -0.009 0.000 1.404 284 C CA 0.210 59.256 59.018 0.046 0.000 2.577 284 C CB -0.052 27.748 27.740 0.100 0.000 2.780 284 C HN 0.111 nan 8.230 nan 0.000 0.574 285 V N -0.987 118.872 119.914 -0.092 0.000 3.426 285 V HA 0.256 4.391 4.120 0.026 0.000 0.279 285 V C 0.836 176.916 176.094 -0.023 0.000 1.544 285 V CA 0.739 63.002 62.300 -0.062 0.000 1.017 285 V CB -0.068 31.715 31.823 -0.068 0.000 0.821 285 V HN 0.587 nan 8.190 nan 0.000 0.432 286 Y N 1.273 121.400 120.300 -0.288 0.000 2.740 286 Y HA -0.404 4.160 4.550 0.025 0.000 0.482 286 Y C 0.702 176.580 175.900 -0.036 0.000 1.156 286 Y CA 2.163 60.163 58.100 -0.167 0.000 2.839 286 Y CB -0.959 37.434 38.460 -0.113 0.000 0.979 286 Y HN 0.399 nan 8.280 nan 0.000 0.561 287 T N -0.122 114.467 114.554 0.058 0.000 2.864 287 T HA 0.663 5.028 4.350 0.026 0.000 0.299 287 T C -0.961 173.855 174.700 0.193 0.000 1.166 287 T CA -0.127 62.064 62.100 0.151 0.000 1.007 287 T CB 2.324 71.307 68.868 0.191 0.000 1.219 287 T HN 0.390 nan 8.240 nan 0.000 0.506 288 C N 1.368 120.794 119.300 0.210 0.000 2.486 288 C HA 0.883 5.359 4.460 0.026 0.000 0.348 288 C C 1.068 176.127 174.990 0.115 0.000 1.203 288 C CA -1.037 58.086 59.018 0.174 0.000 1.911 288 C CB 0.795 28.657 27.740 0.204 0.000 2.340 288 C HN 1.121 nan 8.230 nan 0.000 0.511 289 A N 1.515 124.377 122.820 0.070 0.000 2.566 289 A HA 0.294 4.630 4.320 0.026 0.000 0.245 289 A C 1.182 178.732 177.584 -0.057 0.000 1.056 289 A CA 0.595 52.632 52.037 0.001 0.000 0.757 289 A CB -0.081 18.895 19.000 -0.040 0.000 0.979 289 A HN 0.982 nan 8.150 nan 0.000 0.508 290 T N 4.312 118.805 114.554 -0.101 0.000 2.732 290 T HA -0.027 4.338 4.350 0.026 0.000 0.261 290 T C -0.611 173.923 174.700 -0.277 0.000 1.040 290 T CA 1.780 63.735 62.100 -0.241 0.000 1.145 290 T CB -0.844 67.905 68.868 -0.199 0.000 0.866 290 T HN 0.677 nan 8.240 nan 0.000 0.427 291 P HA 0.034 nan 4.420 nan 0.000 0.218 291 P C 1.502 178.657 177.300 -0.242 0.000 1.149 291 P CA 0.989 63.972 63.100 -0.194 0.000 0.817 291 P CB -0.252 31.341 31.700 -0.178 0.000 0.785 292 I N -0.319 120.081 120.570 -0.282 0.000 2.252 292 I HA -0.214 3.972 4.170 0.026 0.000 0.245 292 I C 2.762 178.806 176.117 -0.121 0.000 1.102 292 I CA 1.363 62.437 61.300 -0.377 0.000 1.385 292 I CB -0.806 36.981 38.000 -0.356 0.000 1.064 292 I HN -0.017 nan 8.210 nan 0.000 0.414 293 Q N 0.486 120.265 119.800 -0.035 0.000 2.096 293 Q HA -0.288 4.067 4.340 0.026 0.000 0.204 293 Q C 2.097 178.208 176.000 0.185 0.000 0.982 293 Q CA 1.934 57.805 55.803 0.112 0.000 0.850 293 Q CB -0.131 28.660 28.738 0.089 0.000 0.901 293 Q HN 0.395 nan 8.270 nan 0.000 0.422 294 E N 0.697 120.942 120.200 0.075 0.000 2.051 294 E HA -0.182 4.183 4.350 0.026 0.000 0.192 294 E C 1.767 178.438 176.600 0.119 0.000 0.991 294 E CA 1.472 57.981 56.400 0.182 0.000 0.799 294 E CB -0.223 29.537 29.700 0.100 0.000 0.748 294 E HN 0.330 nan 8.360 nan 0.000 0.449 295 A N 0.443 123.281 122.820 0.029 0.000 1.902 295 A HA -0.129 4.206 4.320 0.026 0.000 0.217 295 A C 2.328 179.987 177.584 0.125 0.000 1.181 295 A CA 1.563 53.633 52.037 0.055 0.000 0.623 295 A CB -0.706 18.263 19.000 -0.052 0.000 0.818 295 A HN 0.379 nan 8.150 nan 0.000 0.443 296 I N -0.273 120.405 120.570 0.181 0.000 2.394 296 I HA -0.242 3.944 4.170 0.026 0.000 0.251 296 I C 2.888 179.120 176.117 0.191 0.000 1.136 296 I CA 0.863 62.239 61.300 0.127 0.000 1.425 296 I CB -0.265 37.948 38.000 0.355 0.000 1.079 296 I HN 0.351 nan 8.210 nan 0.000 0.425 297 A N 0.474 123.455 122.820 0.268 0.000 1.902 297 A HA -0.138 4.197 4.320 0.026 0.000 0.217 297 A C 2.438 180.151 177.584 0.215 0.000 1.181 297 A CA 1.627 53.839 52.037 0.291 0.000 0.623 297 A CB -0.907 18.229 19.000 0.226 0.000 0.818 297 A HN 0.223 nan 8.150 nan 0.000 0.443 298 V N -0.017 119.981 119.914 0.140 0.000 2.343 298 V HA -0.187 3.948 4.120 0.026 0.000 0.247 298 V C 2.811 178.955 176.094 0.083 0.000 1.051 298 V CA 1.940 64.299 62.300 0.099 0.000 1.036 298 V CB -1.449 30.425 31.823 0.086 0.000 0.654 298 V HN 0.617 nan 8.190 nan 0.000 0.451 299 G N -0.742 108.075 108.800 0.027 0.000 2.446 299 G HA2 -0.253 3.723 3.960 0.026 0.000 0.217 299 G HA3 -0.253 3.723 3.960 0.026 0.000 0.217 299 G C 1.462 176.417 174.900 0.092 0.000 1.168 299 G CA 0.871 45.958 45.100 -0.022 0.000 0.771 299 G HN 0.435 nan 8.290 nan 0.000 0.551 300 F N 1.099 121.196 119.950 0.245 0.000 2.134 300 F HA 0.051 4.594 4.527 0.025 0.000 0.299 300 F C 2.759 178.644 175.800 0.142 0.000 1.097 300 F CA 1.458 59.664 58.000 0.344 0.000 1.264 300 F CB -0.381 38.780 39.000 0.267 0.000 1.001 300 F HN 0.205 nan 8.300 nan 0.000 0.479 301 E N -0.679 119.674 120.200 0.255 0.000 2.118 301 E HA -0.182 4.184 4.350 0.026 0.000 0.195 301 E C 2.125 178.740 176.600 0.025 0.000 0.992 301 E CA 1.756 58.225 56.400 0.114 0.000 0.804 301 E CB -0.286 29.460 29.700 0.076 0.000 0.741 301 E HN 0.313 nan 8.360 nan 0.000 0.458 302 T N 1.095 115.625 114.554 -0.041 0.000 2.708 302 T HA -0.141 4.224 4.350 0.026 0.000 0.266 302 T C 1.573 176.138 174.700 -0.224 0.000 1.037 302 T CA 1.104 63.083 62.100 -0.202 0.000 1.146 302 T CB -0.092 68.494 68.868 -0.469 0.000 0.865 302 T HN 0.104 nan 8.240 nan 0.000 0.435 303 E N 0.928 121.012 120.200 -0.193 0.000 2.158 303 E HA 0.095 4.460 4.350 0.026 0.000 0.191 303 E C 2.267 178.809 176.600 -0.096 0.000 0.982 303 E CA 0.369 56.603 56.400 -0.276 0.000 0.823 303 E CB -0.387 28.938 29.700 -0.625 0.000 0.766 303 E HN 0.449 nan 8.360 nan 0.000 0.468 304 L N 0.667 121.914 121.223 0.039 0.000 2.261 304 L HA -0.172 4.183 4.340 0.026 0.000 0.216 304 L C 2.137 179.008 176.870 0.001 0.000 1.114 304 L CA 1.117 55.991 54.840 0.056 0.000 0.777 304 L CB -0.126 41.978 42.059 0.075 0.000 0.910 304 L HN 0.018 nan 8.230 nan 0.000 0.440 305 K N 0.265 120.646 120.400 -0.032 0.000 2.365 305 K HA -0.035 4.300 4.320 0.026 0.000 0.197 305 K C 0.681 177.253 176.600 -0.047 0.000 1.042 305 K CA 0.540 56.804 56.287 -0.039 0.000 0.987 305 K CB 0.241 32.710 32.500 -0.051 0.000 0.779 305 K HN 0.327 nan 8.250 nan 0.000 0.484 306 R N -0.158 120.302 120.500 -0.067 0.000 2.688 306 R HA 0.236 4.592 4.340 0.026 0.000 0.396 306 R C 0.587 176.853 176.300 -0.057 0.000 1.081 306 R CA -0.175 55.887 56.100 -0.063 0.000 1.093 306 R CB -0.667 29.582 30.300 -0.085 0.000 1.338 306 R HN -0.077 nan 8.270 nan 0.000 0.613 307 L N 0.724 121.932 121.223 -0.025 0.000 2.187 307 L HA -0.190 4.165 4.340 0.026 0.000 0.213 307 L C 1.033 177.916 176.870 0.022 0.000 1.100 307 L CA 1.447 56.295 54.840 0.014 0.000 0.765 307 L CB 0.023 42.112 42.059 0.049 0.000 0.904 307 L HN 0.352 nan 8.230 nan 0.000 0.437 308 K N -1.875 118.530 120.400 0.009 0.000 2.358 308 K HA 0.131 4.466 4.320 0.026 0.000 0.197 308 K C 0.659 177.264 176.600 0.008 0.000 1.025 308 K CA -0.057 56.240 56.287 0.016 0.000 1.104 308 K CB -0.025 32.483 32.500 0.014 0.000 0.855 308 K HN -0.037 nan 8.250 nan 0.000 0.531 309 S N 1.791 117.487 115.700 -0.007 0.000 2.576 309 S HA 0.217 4.702 4.470 0.026 0.000 0.276 309 S C -1.702 172.899 174.600 0.002 0.000 1.339 309 S CA -1.270 56.926 58.200 -0.007 0.000 1.039 309 S CB 0.687 63.875 63.200 -0.021 0.000 0.902 309 S HN -0.006 nan 8.310 nan 0.000 0.516 310 P HA 0.053 nan 4.420 nan 0.000 0.230 310 P C 0.684 178.002 177.300 0.031 0.000 1.158 310 P CA 0.635 63.749 63.100 0.024 0.000 0.769 310 P CB 0.135 31.851 31.700 0.027 0.000 0.807 311 E N -1.369 118.844 120.200 0.021 0.000 2.447 311 E HA -0.009 4.357 4.350 0.026 0.000 0.195 311 E C 0.374 176.992 176.600 0.030 0.000 1.028 311 E CA -0.036 56.387 56.400 0.037 0.000 0.876 311 E CB -0.459 29.255 29.700 0.024 0.000 0.885 311 E HN 0.162 nan 8.360 nan 0.000 0.500 312 C N 1.468 120.755 119.300 -0.021 0.000 2.638 312 C HA -0.030 4.446 4.460 0.026 0.000 0.410 312 C C 1.799 176.764 174.990 -0.042 0.000 1.404 312 C CA -0.268 58.690 59.018 -0.099 0.000 1.651 312 C CB -1.249 26.412 27.740 -0.132 0.000 2.495 312 C HN 0.463 nan 8.230 nan 0.000 0.606 313 Y N 3.981 124.159 120.300 -0.204 0.000 2.333 313 Y HA -0.055 4.511 4.550 0.025 0.000 0.290 313 Y C 1.745 177.653 175.900 0.014 0.000 1.144 313 Y CA 1.686 59.758 58.100 -0.047 0.000 1.228 313 Y CB -0.195 38.305 38.460 0.067 0.000 0.985 313 Y HN 0.851 nan 8.280 nan 0.000 0.542 314 F N -0.438 119.415 119.950 -0.161 0.000 2.451 314 F HA -0.191 4.352 4.527 0.026 0.000 0.299 314 F C 1.467 177.155 175.800 -0.188 0.000 1.101 314 F CA 0.164 57.949 58.000 -0.358 0.000 1.436 314 F CB -0.082 38.627 39.000 -0.485 0.000 1.074 314 F HN 0.162 nan 8.300 nan 0.000 0.553 315 N N -0.636 118.082 118.700 0.029 0.000 2.397 315 N HA -0.044 4.711 4.740 0.026 0.000 0.190 315 N C 1.831 177.341 175.510 -0.000 0.000 1.099 315 N CA 1.062 54.128 53.050 0.027 0.000 0.876 315 N CB -0.010 38.498 38.487 0.036 0.000 1.143 315 N HN 0.159 nan 8.380 nan 0.000 0.468 316 S N 0.527 116.210 115.700 -0.028 0.000 2.458 316 S HA 0.113 4.599 4.470 0.026 0.000 0.223 316 S C 1.939 176.511 174.600 -0.047 0.000 1.019 316 S CA -0.183 58.019 58.200 0.004 0.000 0.937 316 S CB -0.184 63.062 63.200 0.076 0.000 0.788 316 S HN 0.204 nan 8.310 nan 0.000 0.511 317 I N 2.876 123.300 120.570 -0.244 0.000 2.208 317 I HA -0.237 3.948 4.170 0.026 0.000 0.245 317 I C 2.623 178.691 176.117 -0.082 0.000 1.097 317 I CA 1.784 62.916 61.300 -0.281 0.000 1.363 317 I CB -0.350 37.316 38.000 -0.558 0.000 1.051 317 I HN 0.566 nan 8.210 nan 0.000 0.413 318 S N 0.273 115.938 115.700 -0.057 0.000 2.368 318 S HA -0.092 4.394 4.470 0.026 0.000 0.224 318 S C 2.212 176.967 174.600 0.259 0.000 1.029 318 S CA 0.937 59.172 58.200 0.059 0.000 0.988 318 S CB -1.390 61.779 63.200 -0.052 0.000 0.838 318 S HN 0.537 nan 8.310 nan 0.000 0.462 319 G N 1.177 110.070 108.800 0.154 0.000 2.432 319 G HA2 -0.194 3.781 3.960 0.026 0.000 0.219 319 G HA3 -0.194 3.781 3.960 0.026 0.000 0.219 319 G C 1.369 176.355 174.900 0.143 0.000 1.135 319 G CA 0.870 46.058 45.100 0.147 0.000 0.767 319 G HN 0.707 nan 8.290 nan 0.000 0.550 320 E N -0.485 119.803 120.200 0.147 0.000 2.077 320 E HA -0.090 4.276 4.350 0.026 0.000 0.193 320 E C 2.286 179.012 176.600 0.210 0.000 0.989 320 E CA 0.580 57.084 56.400 0.174 0.000 0.800 320 E CB -0.090 29.739 29.700 0.216 0.000 0.746 320 E HN 0.289 nan 8.360 nan 0.000 0.452 321 L N 0.545 121.925 121.223 0.261 0.000 2.179 321 L HA -0.031 4.324 4.340 0.026 0.000 0.208 321 L C 2.457 179.473 176.870 0.244 0.000 1.096 321 L CA 1.487 56.555 54.840 0.380 0.000 0.779 321 L CB -0.792 41.572 42.059 0.508 0.000 0.922 321 L HN 0.351 nan 8.230 nan 0.000 0.443 322 M N -0.425 119.262 119.600 0.145 0.000 2.082 322 M HA -0.238 4.257 4.480 0.026 0.000 0.258 322 M C 2.228 178.386 176.300 -0.238 0.000 1.069 322 M CA 2.358 57.479 55.300 -0.299 0.000 1.102 322 M CB -0.264 32.279 32.600 -0.095 0.000 1.336 322 M HN 0.119 nan 8.290 nan 0.000 0.404 323 A N 0.468 123.244 122.820 -0.073 0.000 1.908 323 A HA -0.204 4.132 4.320 0.026 0.000 0.218 323 A C 2.132 179.677 177.584 -0.066 0.000 1.181 323 A CA 2.204 54.207 52.037 -0.056 0.000 0.627 323 A CB -0.755 18.240 19.000 -0.009 0.000 0.818 323 A HN 0.684 nan 8.150 nan 0.000 0.445 324 K N -0.860 119.521 120.400 -0.033 0.000 2.057 324 K HA -0.153 4.182 4.320 0.026 0.000 0.207 324 K C 2.394 178.779 176.600 -0.358 0.000 1.049 324 K CA 1.199 57.487 56.287 0.002 0.000 0.931 324 K CB -0.224 32.425 32.500 0.249 0.000 0.714 324 K HN 0.411 nan 8.250 nan 0.000 0.440 325 R N 1.681 121.694 120.500 -0.811 0.000 2.083 325 R HA -0.183 4.172 4.340 0.026 0.000 0.237 325 R C 1.100 176.993 176.300 -0.679 0.000 1.137 325 R CA 2.062 57.312 56.100 -1.415 0.000 0.951 325 R CB -0.333 29.221 30.300 -1.244 0.000 0.851 325 R HN 0.146 nan 8.270 nan 0.000 0.434 326 D N -0.390 119.769 120.400 -0.401 0.000 2.117 326 D HA -0.156 4.499 4.640 0.026 0.000 0.198 326 D C 1.678 177.888 176.300 -0.151 0.000 0.982 326 D CA 0.982 54.843 54.000 -0.231 0.000 0.828 326 D CB -0.550 40.163 40.800 -0.145 0.000 0.967 326 D HN 0.251 nan 8.370 nan 0.000 0.464 327 Y N 1.066 121.242 120.300 -0.206 0.000 2.097 327 Y HA -0.242 4.323 4.550 0.025 0.000 0.282 327 Y C 2.408 178.167 175.900 -0.235 0.000 1.152 327 Y CA 1.763 59.802 58.100 -0.101 0.000 1.136 327 Y CB -0.382 38.080 38.460 0.002 0.000 0.975 327 Y HN -0.095 nan 8.280 nan 0.000 0.498 328 M N -0.430 118.914 119.600 -0.428 0.000 2.117 328 M HA -0.153 4.343 4.480 0.026 0.000 0.262 328 M C 2.250 178.021 176.300 -0.882 0.000 1.065 328 M CA 2.017 56.684 55.300 -1.055 0.000 1.114 328 M CB -0.280 32.013 32.600 -0.511 0.000 1.361 328 M HN 0.344 nan 8.290 nan 0.000 0.408 329 A N -0.835 121.704 122.820 -0.467 0.000 1.940 329 A HA -0.175 4.160 4.320 0.026 0.000 0.219 329 A C 2.189 179.630 177.584 -0.240 0.000 1.176 329 A CA 2.182 54.055 52.037 -0.273 0.000 0.631 329 A CB -1.012 17.879 19.000 -0.181 0.000 0.814 329 A HN 0.606 nan 8.150 nan 0.000 0.446 330 S N -0.763 114.773 115.700 -0.273 0.000 2.357 330 S HA -0.093 4.393 4.470 0.026 0.000 0.221 330 S C 1.756 176.285 174.600 -0.119 0.000 1.031 330 S CA 1.444 59.548 58.200 -0.160 0.000 0.982 330 S CB -0.556 62.565 63.200 -0.132 0.000 0.853 330 S HN 0.772 nan 8.310 nan 0.000 0.458 331 F N 0.500 120.315 119.950 -0.225 0.000 2.456 331 F HA 0.255 4.797 4.527 0.025 0.000 0.298 331 F C 1.725 177.490 175.800 -0.058 0.000 1.104 331 F CA 0.352 58.244 58.000 -0.180 0.000 1.435 331 F CB -0.357 38.463 39.000 -0.300 0.000 1.078 331 F HN 0.105 nan 8.300 nan 0.000 0.546 332 L N 0.921 122.096 121.223 -0.080 0.000 2.072 332 L HA -0.029 4.326 4.340 0.026 0.000 0.205 332 L C 3.011 179.953 176.870 0.119 0.000 1.079 332 L CA 1.027 55.916 54.840 0.081 0.000 0.752 332 L CB -0.890 41.172 42.059 0.006 0.000 0.906 332 L HN 0.337 nan 8.230 nan 0.000 0.436 333 A N 0.799 123.648 122.820 0.049 0.000 1.933 333 A HA -0.233 4.102 4.320 0.026 0.000 0.218 333 A C 2.149 179.781 177.584 0.079 0.000 1.175 333 A CA 1.776 53.851 52.037 0.062 0.000 0.628 333 A CB -0.506 18.510 19.000 0.026 0.000 0.814 333 A HN 0.638 nan 8.150 nan 0.000 0.444 334 E N -0.600 119.649 120.200 0.081 0.000 2.150 334 E HA -0.086 4.279 4.350 0.026 0.000 0.193 334 E C 1.602 178.270 176.600 0.113 0.000 0.985 334 E CA 1.264 57.714 56.400 0.083 0.000 0.814 334 E CB -0.444 29.301 29.700 0.074 0.000 0.752 334 E HN 0.260 nan 8.360 nan 0.000 0.466 335 V N 0.302 120.314 119.914 0.163 0.000 3.041 335 V HA 0.130 4.265 4.120 0.026 0.000 0.260 335 V C 1.368 177.584 176.094 0.203 0.000 1.105 335 V CA 1.615 64.039 62.300 0.207 0.000 1.125 335 V CB 0.049 32.053 31.823 0.302 0.000 0.730 335 V HN 0.656 nan 8.190 nan 0.000 0.479 336 G N -1.078 107.824 108.800 0.171 0.000 2.227 336 G HA2 -0.173 3.803 3.960 0.026 0.000 0.168 336 G HA3 -0.173 3.803 3.960 0.026 0.000 0.168 336 G C 0.135 175.128 174.900 0.155 0.000 1.006 336 G CA 0.091 45.278 45.100 0.145 0.000 0.684 336 G HN 0.393 nan 8.290 nan 0.000 0.489 337 M N 0.655 120.372 119.600 0.196 0.000 2.202 337 M HA 0.368 4.863 4.480 0.026 0.000 0.316 337 M C -0.138 176.234 176.300 0.120 0.000 1.138 337 M CA -0.153 55.258 55.300 0.186 0.000 1.151 337 M CB 0.390 33.153 32.600 0.273 0.000 1.422 337 M HN 0.005 nan 8.290 nan 0.000 0.471 338 N N 2.581 121.338 118.700 0.094 0.000 2.707 338 N HA 0.386 5.142 4.740 0.026 0.000 0.235 338 N C -2.582 173.021 175.510 0.155 0.000 1.028 338 N CA -1.244 51.862 53.050 0.094 0.000 0.906 338 N CB 0.494 39.013 38.487 0.053 0.000 1.131 338 N HN 0.296 nan 8.380 nan 0.000 0.509 339 P HA 0.175 nan 4.420 nan 0.000 0.277 339 P C -0.478 176.933 177.300 0.185 0.000 1.240 339 P CA -0.245 62.958 63.100 0.171 0.000 0.798 339 P CB 1.082 32.841 31.700 0.098 0.000 0.979 340 T N 1.866 116.542 114.554 0.204 0.000 2.762 340 T HA 0.215 4.581 4.350 0.026 0.000 0.303 340 T C 0.230 174.992 174.700 0.104 0.000 0.977 340 T CA -0.320 61.889 62.100 0.182 0.000 0.961 340 T CB -0.040 68.909 68.868 0.136 0.000 0.944 340 T HN 0.083 nan 8.240 nan 0.000 0.481 341 V N 8.467 128.435 119.914 0.091 0.000 2.446 341 V HA 0.174 4.309 4.120 0.026 0.000 0.276 341 V C -1.634 174.503 176.094 0.071 0.000 1.030 341 V CA -1.575 60.759 62.300 0.056 0.000 1.033 341 V CB -0.085 31.759 31.823 0.035 0.000 0.993 341 V HN 0.662 nan 8.190 nan 0.000 0.477 342 P HA 0.190 nan 4.420 nan 0.000 0.275 342 P C -0.128 177.293 177.300 0.203 0.000 1.227 342 P CA -0.328 62.853 63.100 0.134 0.000 0.781 342 P CB 1.031 32.881 31.700 0.250 0.000 0.906 343 Q N 0.676 120.495 119.800 0.031 0.000 2.432 343 Q HA 0.253 4.608 4.340 0.026 0.000 0.205 343 Q C 0.991 177.088 176.000 0.163 0.000 0.945 343 Q CA 0.454 56.212 55.803 -0.074 0.000 0.924 343 Q CB 0.216 28.462 28.738 -0.819 0.000 1.016 343 Q HN 0.676 nan 8.270 nan 0.000 0.503 344 G N -1.488 107.362 108.800 0.083 0.000 2.601 344 G HA2 0.523 4.499 3.960 0.026 0.000 0.291 344 G HA3 0.523 4.499 3.960 0.026 0.000 0.291 344 G C -0.681 174.081 174.900 -0.231 0.000 1.456 344 G CA -0.231 44.704 45.100 -0.274 0.000 0.804 344 G HN 0.238 nan 8.290 nan 0.000 0.499 345 G N -0.991 107.507 108.800 -0.503 0.000 2.725 345 G HA2 0.271 4.247 3.960 0.026 0.000 0.220 345 G HA3 0.271 4.247 3.960 0.026 0.000 0.220 345 G C 0.070 174.672 174.900 -0.497 0.000 1.357 345 G CA 0.720 45.393 45.100 -0.712 0.000 0.866 345 G HN 2.288 nan 8.290 nan 0.000 0.548 346 Y N -2.088 117.689 120.300 -0.872 0.000 2.715 346 Y HA 0.777 5.342 4.550 0.025 0.000 0.255 346 Y C -0.021 174.968 175.900 -1.517 0.000 1.139 346 Y CA -2.489 54.789 58.100 -1.371 0.000 1.151 346 Y CB -0.528 37.270 38.460 -1.103 0.000 1.201 346 Y HN 0.384 nan 8.280 nan 0.000 0.556 347 F N 2.396 122.093 119.950 -0.421 0.000 2.492 347 F HA 0.701 5.244 4.527 0.026 0.000 0.327 347 F C -0.114 175.739 175.800 0.088 0.000 1.079 347 F CA -2.060 55.848 58.000 -0.154 0.000 0.967 347 F CB 2.160 41.058 39.000 -0.170 0.000 1.169 347 F HN 0.042 nan 8.300 nan 0.000 0.472 348 M N 3.169 123.020 119.600 0.418 0.000 2.213 348 M HA 0.591 5.086 4.480 0.026 0.000 0.286 348 M C -2.100 174.338 176.300 0.229 0.000 1.008 348 M CA -0.486 55.022 55.300 0.346 0.000 0.937 348 M CB 1.454 34.314 32.600 0.433 0.000 1.600 348 M HN 0.290 nan 8.290 nan 0.000 0.450 349 V N 4.168 124.152 119.914 0.118 0.000 2.509 349 V HA 0.901 5.037 4.120 0.026 0.000 0.284 349 V C -0.047 176.198 176.094 0.251 0.000 1.047 349 V CA -0.281 62.085 62.300 0.110 0.000 0.952 349 V CB 1.314 33.087 31.823 -0.083 0.000 0.988 349 V HN 0.926 nan 8.190 nan 0.000 0.469 350 A N 3.188 126.215 122.820 0.346 0.000 2.475 350 A HA 0.633 4.968 4.320 0.026 0.000 0.301 350 A C -1.015 176.745 177.584 0.294 0.000 1.059 350 A CA -0.605 51.643 52.037 0.352 0.000 0.710 350 A CB 1.582 20.775 19.000 0.322 0.000 1.288 350 A HN 0.698 nan 8.150 nan 0.000 0.408 351 D N 3.355 123.788 120.400 0.054 0.000 2.365 351 D HA 0.275 4.930 4.640 0.026 0.000 0.237 351 D C 0.041 176.189 176.300 -0.253 0.000 1.190 351 D CA -0.186 53.514 54.000 -0.499 0.000 0.867 351 D CB 0.277 40.705 40.800 -0.619 0.000 1.050 351 D HN 0.479 nan 8.370 nan 0.000 0.491 352 W N 2.583 123.724 121.300 -0.265 0.000 2.237 352 W HA 0.526 5.201 4.660 0.025 0.000 0.335 352 W C -0.635 175.764 176.519 -0.199 0.000 1.230 352 W CA -1.081 56.159 57.345 -0.175 0.000 1.253 352 W CB 0.130 29.381 29.460 -0.348 0.000 1.129 352 W HN 0.191 nan 8.180 nan 0.000 0.590 353 S N 0.730 116.560 115.700 0.216 0.000 2.557 353 S HA 0.515 5.001 4.470 0.026 0.000 0.291 353 S C -0.090 174.664 174.600 0.256 0.000 1.116 353 S CA -0.344 57.914 58.200 0.097 0.000 0.992 353 S CB 1.710 64.936 63.200 0.043 0.000 1.028 353 S HN 0.520 nan 8.310 nan 0.000 0.484 354 S N 2.695 118.509 115.700 0.189 0.000 1.707 354 S HA 0.155 4.640 4.470 0.026 0.000 0.180 354 S C 0.020 174.694 174.600 0.123 0.000 0.716 354 S CA -0.147 58.172 58.200 0.200 0.000 1.700 354 S CB -0.215 63.196 63.200 0.352 0.000 1.074 354 S HN 0.638 nan 8.310 nan 0.000 0.418 355 L N 0.721 121.995 121.223 0.086 0.000 3.689 355 L HA 0.354 4.710 4.340 0.026 0.000 0.344 355 L C 0.516 177.344 176.870 -0.071 0.000 1.221 355 L CA -0.006 54.848 54.840 0.022 0.000 1.171 355 L CB 0.303 42.405 42.059 0.072 0.000 1.540 355 L HN -0.053 nan 8.230 nan 0.000 0.631 356 D N 0.653 120.971 120.400 -0.136 0.000 2.088 356 D HA -0.142 4.513 4.640 0.026 0.000 0.191 356 D C 1.823 178.050 176.300 -0.123 0.000 0.992 356 D CA 1.767 55.645 54.000 -0.203 0.000 0.831 356 D CB 0.063 40.713 40.800 -0.250 0.000 0.973 356 D HN 0.029 nan 8.370 nan 0.000 0.447 357 S N -1.601 114.049 115.700 -0.083 0.000 2.733 357 S HA 0.165 4.651 4.470 0.026 0.000 0.247 357 S C 0.249 174.827 174.600 -0.036 0.000 1.043 357 S CA -0.279 57.887 58.200 -0.057 0.000 1.066 357 S CB 0.542 63.710 63.200 -0.053 0.000 1.045 357 S HN -0.031 nan 8.310 nan 0.000 0.586 358 K N 3.022 123.404 120.400 -0.029 0.000 2.961 358 K HA 0.232 4.567 4.320 0.026 0.000 0.187 358 K C -0.346 176.248 176.600 -0.010 0.000 1.110 358 K CA -0.144 56.134 56.287 -0.014 0.000 0.968 358 K CB 0.849 33.346 32.500 -0.006 0.000 1.287 358 K HN 0.186 nan 8.250 nan 0.000 0.578 359 V N 0.172 120.077 119.914 -0.015 0.000 2.655 359 V HA -0.141 3.994 4.120 0.026 0.000 0.273 359 V C 0.660 176.751 176.094 -0.005 0.000 0.957 359 V CA 0.500 62.793 62.300 -0.011 0.000 1.167 359 V CB -0.532 31.282 31.823 -0.015 0.000 0.923 359 V HN 0.383 nan 8.190 nan 0.000 0.462 360 D N 3.341 123.742 120.400 0.001 0.000 2.970 360 D HA 0.366 5.022 4.640 0.026 0.000 0.236 360 D C 0.733 177.030 176.300 -0.004 0.000 1.415 360 D CA -0.443 53.555 54.000 -0.002 0.000 1.279 360 D CB 0.185 40.984 40.800 -0.001 0.000 0.932 360 D HN 0.485 nan 8.370 nan 0.000 0.216 361 L N 1.252 122.471 121.223 -0.007 0.000 2.499 361 L HA 0.159 4.514 4.340 0.026 0.000 0.281 361 L C 0.464 177.331 176.870 -0.005 0.000 1.234 361 L CA 0.277 55.107 54.840 -0.017 0.000 0.839 361 L CB 0.632 42.665 42.059 -0.044 0.000 1.104 361 L HN 0.439 nan 8.230 nan 0.000 0.500 362 T N 0.333 114.882 114.554 -0.009 0.000 2.922 362 T HA 0.552 4.918 4.350 0.026 0.000 0.281 362 T C -0.519 174.181 174.700 0.001 0.000 1.005 362 T CA -0.829 61.270 62.100 -0.001 0.000 0.982 362 T CB 1.738 70.604 68.868 -0.002 0.000 1.158 362 T HN 0.480 nan 8.240 nan 0.000 0.566 363 Q N 0.339 120.144 119.800 0.009 0.000 3.712 363 Q HA 0.160 4.515 4.340 0.026 0.000 0.242 363 Q C 0.851 176.857 176.000 0.011 0.000 0.837 363 Q CA -0.390 55.420 55.803 0.013 0.000 0.826 363 Q CB 0.888 29.644 28.738 0.030 0.000 1.529 363 Q HN 0.773 nan 8.270 nan 0.000 0.405 364 E N -0.677 119.526 120.200 0.005 0.000 2.219 364 E HA -0.223 4.142 4.350 0.026 0.000 0.198 364 E C 0.646 177.249 176.600 0.004 0.000 0.998 364 E CA 1.999 58.401 56.400 0.003 0.000 0.818 364 E CB -0.437 29.264 29.700 0.001 0.000 0.741 364 E HN 0.411 nan 8.360 nan 0.000 0.477 365 T N 0.892 115.450 114.554 0.006 0.000 2.685 365 T HA -0.228 4.137 4.350 0.026 0.000 0.268 365 T C 0.274 174.976 174.700 0.003 0.000 1.034 365 T CA 1.429 63.532 62.100 0.005 0.000 1.149 365 T CB -0.629 68.245 68.868 0.010 0.000 0.860 365 T HN 0.200 nan 8.240 nan 0.000 0.449 366 D N 0.720 121.125 120.400 0.009 0.000 3.508 366 D HA -0.034 4.621 4.640 0.026 0.000 0.232 366 D C -0.302 175.998 176.300 -0.001 0.000 1.131 366 D CA 0.892 54.897 54.000 0.008 0.000 1.040 366 D CB -1.116 39.685 40.800 0.001 0.000 0.879 366 D HN 0.685 nan 8.370 nan 0.000 0.407 367 A N 4.197 127.022 122.820 0.008 0.000 3.330 367 A HA 0.427 4.763 4.320 0.026 0.000 0.256 367 A C 0.224 177.814 177.584 0.009 0.000 1.185 367 A CA -0.033 51.993 52.037 -0.019 0.000 0.940 367 A CB 0.605 19.582 19.000 -0.038 0.000 1.397 367 A HN 0.659 nan 8.150 nan 0.000 0.678 368 R N 0.719 121.241 120.500 0.036 0.000 1.694 368 R HA -0.188 4.168 4.340 0.026 0.000 0.360 368 R C -0.112 176.302 176.300 0.191 0.000 1.272 368 R CA 1.328 57.488 56.100 0.099 0.000 1.254 368 R CB -1.276 29.080 30.300 0.093 0.000 3.513 368 R HN 0.622 nan 8.270 nan 0.000 0.481 369 K N 3.072 123.600 120.400 0.213 0.000 2.044 369 K HA -0.217 4.118 4.320 0.026 0.000 0.210 369 K C 1.481 178.331 176.600 0.417 0.000 1.049 369 K CA 2.207 58.683 56.287 0.315 0.000 0.927 369 K CB -0.344 32.383 32.500 0.378 0.000 0.713 369 K HN 0.844 nan 8.250 nan 0.000 0.443 370 D N 0.459 121.134 120.400 0.458 0.000 2.228 370 D HA -0.222 4.433 4.640 0.026 0.000 0.203 370 D C 1.785 178.257 176.300 0.287 0.000 0.988 370 D CA 1.276 55.542 54.000 0.444 0.000 0.864 370 D CB -0.518 40.512 40.800 0.383 0.000 0.928 370 D HN 0.308 nan 8.370 nan 0.000 0.469 371 Y N 1.483 121.882 120.300 0.164 0.000 2.286 371 Y HA -0.002 4.565 4.550 0.027 0.000 0.293 371 Y C 2.732 178.715 175.900 0.138 0.000 1.124 371 Y CA 1.646 59.831 58.100 0.141 0.000 1.178 371 Y CB -0.006 38.510 38.460 0.093 0.000 1.010 371 Y HN 0.044 nan 8.280 nan 0.000 0.536 372 R N -1.337 119.331 120.500 0.279 0.000 2.093 372 R HA -0.127 4.229 4.340 0.026 0.000 0.224 372 R C 2.073 178.475 176.300 0.171 0.000 1.101 372 R CA 1.463 57.672 56.100 0.182 0.000 0.979 372 R CB -1.324 29.056 30.300 0.133 0.000 0.877 372 R HN 0.296 nan 8.270 nan 0.000 0.441 373 F N 2.413 122.340 119.950 -0.039 0.000 2.075 373 F HA -0.154 4.388 4.527 0.025 0.000 0.297 373 F C 2.413 178.186 175.800 -0.044 0.000 1.113 373 F CA 2.101 59.999 58.000 -0.170 0.000 1.218 373 F CB -0.600 37.949 39.000 -0.752 0.000 0.984 373 F HN -0.054 nan 8.300 nan 0.000 0.472 374 T N 0.182 114.729 114.554 -0.012 0.000 2.746 374 T HA -0.185 4.180 4.350 0.026 0.000 0.267 374 T C 2.043 176.698 174.700 -0.076 0.000 1.039 374 T CA 1.793 63.838 62.100 -0.093 0.000 1.142 374 T CB -0.191 68.676 68.868 -0.001 0.000 0.866 374 T HN 0.239 nan 8.240 nan 0.000 0.444 375 K N -0.551 119.847 120.400 -0.003 0.000 2.025 375 K HA -0.099 4.237 4.320 0.026 0.000 0.207 375 K C 1.964 178.478 176.600 -0.144 0.000 1.049 375 K CA 1.509 57.733 56.287 -0.105 0.000 0.933 375 K CB -0.352 32.099 32.500 -0.081 0.000 0.714 375 K HN 0.444 nan 8.250 nan 0.000 0.438 376 W N 1.727 122.882 121.300 -0.241 0.000 2.308 376 W HA -0.265 4.410 4.660 0.025 0.000 0.301 376 W C 1.726 178.062 176.519 -0.305 0.000 1.220 376 W CA 1.565 58.768 57.345 -0.237 0.000 1.240 376 W CB -0.073 29.278 29.460 -0.183 0.000 1.142 376 W HN -0.012 nan 8.180 nan 0.000 0.521 377 M N -0.010 119.283 119.600 -0.512 0.000 2.077 377 M HA -0.149 4.346 4.480 0.026 0.000 0.261 377 M C 2.349 178.309 176.300 -0.565 0.000 1.070 377 M CA 2.464 57.286 55.300 -0.796 0.000 1.125 377 M CB -2.102 30.051 32.600 -0.746 0.000 1.339 377 M HN 0.270 nan 8.290 nan 0.000 0.409 378 T N -0.535 113.789 114.554 -0.382 0.000 2.962 378 T HA -0.114 4.252 4.350 0.026 0.000 0.270 378 T C 1.544 176.049 174.700 -0.324 0.000 1.088 378 T CA 1.249 63.178 62.100 -0.286 0.000 1.127 378 T CB -0.234 68.522 68.868 -0.186 0.000 0.883 378 T HN 0.576 nan 8.240 nan 0.000 0.493 379 K N 0.414 120.540 120.400 -0.456 0.000 2.323 379 K HA 0.241 4.576 4.320 0.026 0.000 0.197 379 K C 2.059 178.529 176.600 -0.217 0.000 1.043 379 K CA 0.726 56.763 56.287 -0.416 0.000 0.997 379 K CB 0.168 32.263 32.500 -0.674 0.000 0.807 379 K HN 0.329 nan 8.250 nan 0.000 0.497 380 S N 0.663 116.108 115.700 -0.424 0.000 2.506 380 S HA 0.069 4.555 4.470 0.026 0.000 0.230 380 S C 1.655 176.044 174.600 -0.352 0.000 1.066 380 S CA 0.175 58.129 58.200 -0.410 0.000 0.940 380 S CB 0.518 63.269 63.200 -0.748 0.000 0.818 380 S HN 0.081 nan 8.310 nan 0.000 0.518 381 V N 0.754 120.384 119.914 -0.474 0.000 3.605 381 V HA 0.403 4.538 4.120 0.026 0.000 0.284 381 V C 1.299 177.229 176.094 -0.274 0.000 1.386 381 V CA 0.436 62.514 62.300 -0.371 0.000 1.053 381 V CB -0.127 31.358 31.823 -0.564 0.000 0.857 381 V HN 0.599 nan 8.190 nan 0.000 0.436 382 G N 1.495 110.143 108.800 -0.253 0.000 2.225 382 G HA2 -0.223 3.752 3.960 0.026 0.000 0.264 382 G HA3 -0.223 3.752 3.960 0.026 0.000 0.264 382 G C -0.436 174.374 174.900 -0.149 0.000 1.060 382 G CA 0.511 45.518 45.100 -0.154 0.000 0.833 382 G HN 0.403 nan 8.290 nan 0.000 0.498 383 L N 0.038 121.138 121.223 -0.205 0.000 2.372 383 L HA 0.758 5.113 4.340 0.026 0.000 0.273 383 L C -0.215 176.596 176.870 -0.099 0.000 0.989 383 L CA -1.244 53.499 54.840 -0.162 0.000 0.841 383 L CB 1.864 43.779 42.059 -0.239 0.000 1.225 383 L HN 0.283 nan 8.230 nan 0.000 0.414 384 Q N 2.889 122.692 119.800 0.004 0.000 2.303 384 Q HA 0.719 5.074 4.340 0.026 0.000 0.257 384 Q C -0.325 175.795 176.000 0.200 0.000 0.941 384 Q CA -0.197 55.648 55.803 0.071 0.000 0.931 384 Q CB 1.470 30.261 28.738 0.089 0.000 1.215 384 Q HN 0.865 nan 8.270 nan 0.000 0.437 385 G N 2.777 111.682 108.800 0.175 0.000 2.685 385 G HA2 0.670 4.645 3.960 0.026 0.000 0.298 385 G HA3 0.670 4.645 3.960 0.026 0.000 0.298 385 G C -1.085 173.743 174.900 -0.120 0.000 1.277 385 G CA -0.911 44.221 45.100 0.053 0.000 0.986 385 G HN 0.769 nan 8.290 nan 0.000 0.487 386 I N -1.901 118.521 120.570 -0.248 0.000 2.603 386 I HA 0.637 4.823 4.170 0.026 0.000 0.300 386 I C -2.646 173.218 176.117 -0.422 0.000 1.017 386 I CA -3.124 57.891 61.300 -0.476 0.000 1.098 386 I CB 2.647 40.379 38.000 -0.446 0.000 1.279 386 I HN 0.172 nan 8.210 nan 0.000 0.437 387 P HA 0.309 nan 4.420 nan 0.000 0.286 387 P C -2.430 174.691 177.300 -0.298 0.000 1.321 387 P CA -1.710 61.143 63.100 -0.411 0.000 0.790 387 P CB 0.993 32.215 31.700 -0.797 0.000 0.897 388 P HA -0.141 nan 4.420 nan 0.000 0.225 388 P C 1.719 179.148 177.300 0.215 0.000 1.148 388 P CA 1.284 64.505 63.100 0.201 0.000 0.779 388 P CB -0.195 31.655 31.700 0.250 0.000 0.780 389 S N -0.295 115.501 115.700 0.159 0.000 2.442 389 S HA -0.140 4.345 4.470 0.026 0.000 0.236 389 S C 1.988 176.621 174.600 0.055 0.000 1.007 389 S CA 1.021 59.343 58.200 0.203 0.000 0.965 389 S CB -1.294 62.010 63.200 0.173 0.000 0.773 389 S HN 0.128 nan 8.310 nan 0.000 0.504 390 A N 0.491 123.183 122.820 -0.212 0.000 2.125 390 A HA 0.202 4.537 4.320 0.026 0.000 0.219 390 A C 1.229 178.287 177.584 -0.876 0.000 1.156 390 A CA 0.691 52.398 52.037 -0.550 0.000 0.671 390 A CB -0.821 17.624 19.000 -0.925 0.000 0.794 390 A HN 0.673 nan 8.150 nan 0.000 0.459 391 F N -2.252 117.454 119.950 -0.407 0.000 2.750 391 F HA 0.373 4.915 4.527 0.026 0.000 0.297 391 F C -0.301 174.779 175.800 -1.200 0.000 1.138 391 F CA -0.489 56.979 58.000 -0.887 0.000 1.346 391 F CB 0.111 38.684 39.000 -0.712 0.000 0.965 391 F HN 0.080 nan 8.300 nan 0.000 0.514 392 Y N -0.368 119.641 120.300 -0.485 0.000 2.499 392 Y HA 0.369 4.934 4.550 0.024 0.000 0.347 392 Y C 0.608 176.423 175.900 -0.142 0.000 0.987 392 Y CA -1.670 56.301 58.100 -0.215 0.000 1.044 392 Y CB 1.657 40.068 38.460 -0.082 0.000 1.245 392 Y HN -0.044 nan 8.280 nan 0.000 0.461 393 S N 0.777 116.452 115.700 -0.041 0.000 2.573 393 S HA -0.003 4.482 4.470 0.026 0.000 0.277 393 S C 0.848 175.381 174.600 -0.112 0.000 1.346 393 S CA -0.199 57.771 58.200 -0.384 0.000 1.034 393 S CB 0.715 63.200 63.200 -1.192 0.000 0.879 393 S HN 0.831 nan 8.310 nan 0.000 0.528 394 E N 1.599 121.754 120.200 -0.075 0.000 2.086 394 E HA -0.192 4.173 4.350 0.026 0.000 0.205 394 E C -0.907 175.685 176.600 -0.013 0.000 1.027 394 E CA 1.352 57.738 56.400 -0.024 0.000 0.830 394 E CB -1.924 27.773 29.700 -0.005 0.000 0.751 394 E HN 0.637 nan 8.360 nan 0.000 0.456 395 P HA -0.008 nan 4.420 nan 0.000 0.237 395 P C 0.220 177.531 177.300 0.018 0.000 1.178 395 P CA 0.899 64.004 63.100 0.009 0.000 0.766 395 P CB 0.178 31.894 31.700 0.026 0.000 0.876 396 N N -0.921 117.794 118.700 0.025 0.000 2.187 396 N HA 0.103 4.859 4.740 0.026 0.000 0.212 396 N C 1.178 176.644 175.510 -0.073 0.000 1.152 396 N CA -0.001 53.076 53.050 0.044 0.000 0.872 396 N CB 0.029 38.608 38.487 0.152 0.000 1.025 396 N HN 0.068 nan 8.380 nan 0.000 0.514 397 K N 0.204 120.580 120.400 -0.039 0.000 2.063 397 K HA -0.196 4.139 4.320 0.026 0.000 0.208 397 K C 1.775 178.263 176.600 -0.187 0.000 1.048 397 K CA 1.128 57.358 56.287 -0.096 0.000 0.928 397 K CB -0.232 32.261 32.500 -0.011 0.000 0.713 397 K HN 0.386 nan 8.250 nan 0.000 0.442 398 H N 1.118 120.090 119.070 -0.164 0.000 2.431 398 H HA -0.168 4.403 4.556 0.025 0.000 0.297 398 H C 1.732 176.955 175.328 -0.175 0.000 1.115 398 H CA 1.320 57.292 56.048 -0.128 0.000 1.277 398 H CB 0.007 29.716 29.762 -0.088 0.000 1.372 398 H HN 0.033 nan 8.280 nan 0.000 0.516 399 L N 0.938 121.891 121.223 -0.450 0.000 2.127 399 L HA -0.075 4.281 4.340 0.026 0.000 0.211 399 L C 2.772 179.367 176.870 -0.457 0.000 1.089 399 L CA 1.980 56.513 54.840 -0.512 0.000 0.757 399 L CB -0.961 40.781 42.059 -0.528 0.000 0.899 399 L HN 0.516 nan 8.230 nan 0.000 0.434 400 G N -2.298 106.160 108.800 -0.570 0.000 3.337 400 G HA2 0.049 4.025 3.960 0.026 0.000 0.246 400 G HA3 0.049 4.025 3.960 0.026 0.000 0.246 400 G C 1.210 176.190 174.900 0.134 0.000 1.131 400 G CA -0.230 44.831 45.100 -0.065 0.000 0.773 400 G HN 0.348 nan 8.290 nan 0.000 0.544 401 E N 0.514 120.704 120.200 -0.017 0.000 2.285 401 E HA -0.046 4.319 4.350 0.026 0.000 0.194 401 E C 0.782 177.371 176.600 -0.019 0.000 0.997 401 E CA 0.470 56.894 56.400 0.040 0.000 0.845 401 E CB 0.247 29.928 29.700 -0.033 0.000 0.782 401 E HN 0.190 nan 8.360 nan 0.000 0.491 402 D N -0.521 119.718 120.400 -0.270 0.000 2.328 402 D HA 0.098 4.754 4.640 0.026 0.000 0.221 402 D C -0.279 175.390 176.300 -1.052 0.000 1.072 402 D CA 0.331 53.767 54.000 -0.941 0.000 0.850 402 D CB 0.104 40.342 40.800 -0.936 0.000 0.922 402 D HN -0.003 nan 8.370 nan 0.000 0.516 403 F N -0.498 119.384 119.950 -0.113 0.000 2.631 403 F HA 0.551 5.093 4.527 0.025 0.000 0.350 403 F C 0.161 176.158 175.800 0.328 0.000 1.080 403 F CA -1.191 56.867 58.000 0.097 0.000 1.026 403 F CB 1.677 40.741 39.000 0.107 0.000 1.347 403 F HN -0.382 nan 8.300 nan 0.000 0.501 404 V N 1.207 121.374 119.914 0.421 0.000 3.048 404 V HA 0.521 4.656 4.120 0.026 0.000 0.303 404 V C -1.632 174.409 176.094 -0.089 0.000 1.214 404 V CA -0.672 61.697 62.300 0.114 0.000 0.984 404 V CB 2.185 34.024 31.823 0.028 0.000 1.054 404 V HN 0.795 nan 8.190 nan 0.000 0.430 405 R N 4.176 124.546 120.500 -0.218 0.000 2.514 405 R HA 0.639 4.994 4.340 0.026 0.000 0.301 405 R C -2.108 174.058 176.300 -0.224 0.000 0.962 405 R CA -0.374 55.627 56.100 -0.164 0.000 0.882 405 R CB 1.661 31.880 30.300 -0.136 0.000 1.143 405 R HN 0.739 nan 8.270 nan 0.000 0.452 406 Y N 1.607 122.028 120.300 0.201 0.000 2.499 406 Y HA 0.383 4.949 4.550 0.026 0.000 0.347 406 Y C -0.258 175.839 175.900 0.327 0.000 0.987 406 Y CA -1.002 57.239 58.100 0.234 0.000 1.044 406 Y CB 1.820 40.420 38.460 0.233 0.000 1.245 406 Y HN 0.559 nan 8.280 nan 0.000 0.461 407 C N 4.539 124.108 119.300 0.449 0.000 2.329 407 C HA 0.566 5.042 4.460 0.026 0.000 0.329 407 C C 0.409 175.492 174.990 0.156 0.000 1.275 407 C CA -0.768 58.379 59.018 0.215 0.000 1.726 407 C CB -1.630 26.171 27.740 0.102 0.000 2.291 407 C HN 0.767 nan 8.230 nan 0.000 0.514 408 F N 3.013 123.062 119.950 0.165 0.000 2.708 408 F HA 0.375 4.917 4.527 0.026 0.000 0.300 408 F C 0.136 176.065 175.800 0.215 0.000 1.118 408 F CA -1.332 56.773 58.000 0.175 0.000 1.307 408 F CB -0.809 38.285 39.000 0.158 0.000 0.986 408 F HN 0.555 nan 8.300 nan 0.000 0.522 409 F N 3.657 123.511 119.950 -0.159 0.000 2.669 409 F HA 0.324 4.866 4.527 0.025 0.000 0.353 409 F C -0.236 175.567 175.800 0.005 0.000 1.192 409 F CA -0.591 57.320 58.000 -0.148 0.000 1.317 409 F CB -0.235 38.378 39.000 -0.644 0.000 1.652 409 F HN -0.124 nan 8.300 nan 0.000 0.608 410 K N 2.151 122.765 120.400 0.357 0.000 2.443 410 K HA 0.298 4.633 4.320 0.026 0.000 0.251 410 K C -0.642 176.109 176.600 0.252 0.000 0.972 410 K CA -1.026 55.412 56.287 0.253 0.000 0.833 410 K CB 1.902 34.486 32.500 0.140 0.000 1.317 410 K HN 0.201 nan 8.250 nan 0.000 0.441 411 K N 1.188 121.655 120.400 0.112 0.000 2.469 411 K HA -0.062 4.274 4.320 0.026 0.000 0.274 411 K C 0.286 176.846 176.600 -0.067 0.000 0.983 411 K CA 0.195 56.390 56.287 -0.153 0.000 0.974 411 K CB 0.482 32.891 32.500 -0.151 0.000 0.913 411 K HN 0.385 nan 8.250 nan 0.000 0.493 412 D N 2.393 122.718 120.400 -0.126 0.000 2.149 412 D HA -0.214 4.441 4.640 0.026 0.000 0.198 412 D C 1.614 177.850 176.300 -0.108 0.000 0.990 412 D CA 1.618 55.538 54.000 -0.135 0.000 0.839 412 D CB 0.124 40.813 40.800 -0.184 0.000 0.948 412 D HN 0.700 nan 8.370 nan 0.000 0.460 413 E N 0.571 120.721 120.200 -0.083 0.000 2.160 413 E HA -0.196 4.170 4.350 0.026 0.000 0.195 413 E C 1.381 177.964 176.600 -0.028 0.000 0.991 413 E CA 1.138 57.505 56.400 -0.055 0.000 0.810 413 E CB -0.468 29.206 29.700 -0.045 0.000 0.742 413 E HN 0.330 nan 8.360 nan 0.000 0.466 414 N N 0.443 119.137 118.700 -0.010 0.000 2.333 414 N HA 0.044 4.800 4.740 0.026 0.000 0.178 414 N C 1.864 177.398 175.510 0.040 0.000 1.018 414 N CA 0.462 53.519 53.050 0.011 0.000 0.882 414 N CB 0.050 38.552 38.487 0.025 0.000 0.984 414 N HN 0.087 nan 8.380 nan 0.000 0.434 415 L N 0.987 122.264 121.223 0.090 0.000 2.046 415 L HA -0.232 4.124 4.340 0.026 0.000 0.208 415 L C 2.650 179.655 176.870 0.225 0.000 1.077 415 L CA 1.250 56.235 54.840 0.242 0.000 0.747 415 L CB -0.591 41.659 42.059 0.319 0.000 0.896 415 L HN 0.304 nan 8.230 nan 0.000 0.432 416 Q N 0.614 120.484 119.800 0.116 0.000 2.124 416 Q HA -0.266 4.090 4.340 0.026 0.000 0.202 416 Q C 1.996 177.964 176.000 -0.053 0.000 0.977 416 Q CA 1.844 57.706 55.803 0.100 0.000 0.850 416 Q CB -0.372 28.385 28.738 0.032 0.000 0.901 416 Q HN 0.286 nan 8.270 nan 0.000 0.429 417 K N 0.297 120.663 120.400 -0.056 0.000 2.032 417 K HA -0.154 4.181 4.320 0.026 0.000 0.209 417 K C 2.120 178.623 176.600 -0.162 0.000 1.048 417 K CA 1.543 57.779 56.287 -0.085 0.000 0.927 417 K CB -0.502 31.966 32.500 -0.054 0.000 0.712 417 K HN 0.357 nan 8.250 nan 0.000 0.441 418 A N 0.874 123.572 122.820 -0.204 0.000 1.883 418 A HA -0.152 4.184 4.320 0.026 0.000 0.217 418 A C 2.323 179.543 177.584 -0.607 0.000 1.186 418 A CA 2.041 53.883 52.037 -0.326 0.000 0.624 418 A CB -0.959 17.908 19.000 -0.223 0.000 0.822 418 A HN 0.475 nan 8.150 nan 0.000 0.444 419 A N -0.281 121.943 122.820 -0.994 0.000 1.978 419 A HA -0.200 4.136 4.320 0.026 0.000 0.220 419 A C 2.089 179.436 177.584 -0.396 0.000 1.170 419 A CA 1.883 53.289 52.037 -1.053 0.000 0.636 419 A CB -0.457 17.979 19.000 -0.941 0.000 0.810 419 A HN 0.679 nan 8.150 nan 0.000 0.448 420 E N 0.992 121.039 120.200 -0.255 0.000 2.046 420 E HA -0.176 4.189 4.350 0.026 0.000 0.190 420 E C 1.983 178.529 176.600 -0.089 0.000 0.982 420 E CA 1.640 57.967 56.400 -0.123 0.000 0.800 420 E CB -0.403 29.247 29.700 -0.083 0.000 0.756 420 E HN 0.763 nan 8.360 nan 0.000 0.449 421 I N -1.028 119.470 120.570 -0.119 0.000 2.493 421 I HA -0.175 4.010 4.170 0.026 0.000 0.254 421 I C 2.113 178.218 176.117 -0.019 0.000 1.160 421 I CA 0.562 61.815 61.300 -0.079 0.000 1.445 421 I CB -0.310 37.612 38.000 -0.131 0.000 1.086 421 I HN 0.034 nan 8.210 nan 0.000 0.433 422 L N 1.120 122.310 121.223 -0.055 0.000 2.131 422 L HA -0.012 4.343 4.340 0.026 0.000 0.206 422 L C 2.697 179.684 176.870 0.195 0.000 1.087 422 L CA 1.525 56.423 54.840 0.098 0.000 0.767 422 L CB -1.241 40.852 42.059 0.057 0.000 0.917 422 L HN 0.215 nan 8.230 nan 0.000 0.441 423 R N -0.180 120.362 120.500 0.071 0.000 2.115 423 R HA -0.125 4.230 4.340 0.026 0.000 0.230 423 R C 2.278 178.627 176.300 0.082 0.000 1.111 423 R CA 1.114 57.257 56.100 0.072 0.000 0.976 423 R CB -0.146 30.165 30.300 0.018 0.000 0.870 423 R HN 0.248 nan 8.270 nan 0.000 0.445 424 K N -1.010 119.442 120.400 0.086 0.000 2.021 424 K HA -0.169 4.167 4.320 0.026 0.000 0.205 424 K C 1.833 178.514 176.600 0.135 0.000 1.047 424 K CA 1.328 57.664 56.287 0.082 0.000 0.943 424 K CB -0.516 32.017 32.500 0.056 0.000 0.725 424 K HN 0.200 nan 8.250 nan 0.000 0.439 425 W N 3.145 124.433 121.300 -0.020 0.000 2.290 425 W HA -0.250 4.425 4.660 0.026 0.000 0.311 425 W C 1.721 178.266 176.519 0.044 0.000 1.238 425 W CA 2.031 59.376 57.345 -0.001 0.000 1.255 425 W CB -0.113 29.334 29.460 -0.022 0.000 1.145 425 W HN 0.058 nan 8.180 nan 0.000 0.506 426 K N -0.592 119.833 120.400 0.041 0.000 2.916 426 K HA 0.376 4.712 4.320 0.026 0.000 0.183 426 K C 0.141 176.707 176.600 -0.058 0.000 1.138 426 K CA 1.024 57.255 56.287 -0.093 0.000 1.346 426 K CB -0.540 31.977 32.500 0.030 0.000 1.866 426 K HN 0.042 nan 8.250 nan 0.000 0.503 427 G N -0.069 108.721 108.800 -0.016 0.000 2.691 427 G HA2 0.255 4.230 3.960 0.026 0.000 0.298 427 G HA3 0.255 4.230 3.960 0.026 0.000 0.298 427 G C -0.304 174.599 174.900 0.006 0.000 1.471 427 G CA -0.147 44.947 45.100 -0.009 0.000 0.912 427 G HN 0.507 nan 8.290 nan 0.000 0.553 428 S N 0.879 116.584 115.700 0.008 0.000 2.318 428 S HA 0.730 5.215 4.470 0.026 0.000 0.164 428 S C 1.195 175.800 174.600 0.009 0.000 1.172 428 S CA 1.008 59.215 58.200 0.012 0.000 1.658 428 S CB -0.574 62.633 63.200 0.012 0.000 0.690 428 S HN 2.589 nan 8.310 nan 0.000 0.397 429 S N 0.000 115.704 115.700 0.007 0.000 2.498 429 S HA 0.000 4.485 4.470 0.026 0.000 0.327 429 S CA 0.000 58.204 58.200 0.006 0.000 1.107 429 S CB 0.000 63.202 63.200 0.004 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517