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 2zqj_1_C DATA FIRST_RESID 6 DATA SEQUENCE PHDKSLDNSL TLLKEGYLFI KNRTERYNSD LFQARLLGKN FICMTGAEAA DATA SEQUENCE KVFYDTDRFQ RQNALPKRVQ KSLFGVNAIQ GMDGSAHIHR KMLFLSLMTP DATA SEQUENCE PHQKRLAELM TEEWKAAVTR WEKADEVVLF EEAKEILCRV ACYWAGVPLK DATA SEQUENCE ETEVKERADD FIDMVDAFGA VGPRHWKGRR ARPRAEEWIE VMIEDARAGL DATA SEQUENCE LKTTSGTALH EMAFHTQEDG SQLDSRMAAI ELINVLRPIV AISYFLVFSA DATA SEQUENCE LALHEHPKYK EWLRSGNSRE REMFVQEVRR YYPFGPFLGA LVKKDFVWNN DATA SEQUENCE CEFKKGTSVL LDLYGTNHDP RLWDHPDEFR PERFAEREEN LFDMIPQGGG DATA SEQUENCE HAEKGHRCPG EGITIEVMKA SLDFLVHQIE YDVPEQSLHY SLARMPSLPE DATA SEQUENCE SGFVMSGIRR K 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.411 177.300 0.184 0.000 1.155 6 P CA 0.000 63.126 63.100 0.043 0.000 0.800 6 P CB 0.000 31.609 31.700 -0.152 0.000 0.726 7 H N 0.798 119.898 119.070 0.050 0.000 3.394 7 H HA 0.189 4.735 4.556 -0.015 0.000 0.354 7 H C -1.435 173.952 175.328 0.098 0.000 1.495 7 H CA -0.472 55.642 56.048 0.109 0.000 1.652 7 H CB 0.328 30.119 29.762 0.049 0.000 2.204 7 H HN 0.307 nan 8.280 nan 0.000 0.494 8 D N 4.508 125.080 120.400 0.288 0.000 2.426 8 D HA 0.000 4.631 4.640 -0.015 0.000 0.261 8 D C 0.457 176.938 176.300 0.301 0.000 1.245 8 D CA 0.193 54.339 54.000 0.242 0.000 0.917 8 D CB 0.799 41.688 40.800 0.149 0.000 1.123 8 D HN 0.173 nan 8.370 nan 0.000 0.508 9 K N 2.066 122.592 120.400 0.210 0.000 2.449 9 K HA 0.142 4.452 4.320 -0.015 0.000 0.237 9 K C -0.325 176.349 176.600 0.124 0.000 1.265 9 K CA -0.205 56.175 56.287 0.155 0.000 1.193 9 K CB -0.923 31.611 32.500 0.057 0.000 1.515 9 K HN 0.386 nan 8.250 nan 0.000 0.259 10 S N -0.309 115.483 115.700 0.152 0.000 2.543 10 S HA 0.302 4.762 4.470 -0.015 0.000 0.273 10 S C 0.123 174.794 174.600 0.117 0.000 1.152 10 S CA -0.962 57.305 58.200 0.112 0.000 0.910 10 S CB 1.377 64.636 63.200 0.099 0.000 1.105 10 S HN 0.138 nan 8.310 nan 0.000 0.465 11 L N 1.692 122.967 121.223 0.087 0.000 2.354 11 L HA 0.181 4.511 4.340 -0.015 0.000 0.212 11 L C 1.191 178.089 176.870 0.047 0.000 1.091 11 L CA 1.571 56.456 54.840 0.075 0.000 0.828 11 L CB -0.738 41.358 42.059 0.062 0.000 0.973 11 L HN 1.041 nan 8.230 nan 0.000 0.461 12 D N -1.807 118.614 120.400 0.036 0.000 2.400 12 D HA -0.104 4.527 4.640 -0.015 0.000 0.243 12 D C 1.071 177.364 176.300 -0.012 0.000 1.184 12 D CA -0.007 53.997 54.000 0.007 0.000 0.853 12 D CB -0.930 39.875 40.800 0.008 0.000 0.944 12 D HN 0.330 nan 8.370 nan 0.000 0.501 13 N N -0.011 118.694 118.700 0.007 0.000 2.104 13 N HA -0.179 4.552 4.740 -0.015 0.000 0.190 13 N C 1.507 176.872 175.510 -0.242 0.000 1.024 13 N CA 1.327 54.372 53.050 -0.009 0.000 0.853 13 N CB 0.080 38.639 38.487 0.119 0.000 1.008 13 N HN 0.064 nan 8.380 nan 0.000 0.424 14 S N 1.014 116.589 115.700 -0.208 0.000 2.380 14 S HA -0.161 4.300 4.470 -0.015 0.000 0.229 14 S C 1.926 176.381 174.600 -0.241 0.000 1.043 14 S CA 1.001 59.044 58.200 -0.262 0.000 1.038 14 S CB -0.355 62.746 63.200 -0.164 0.000 0.872 14 S HN 0.272 nan 8.310 nan 0.000 0.456 15 L N 0.787 121.919 121.223 -0.152 0.000 2.046 15 L HA -0.129 4.202 4.340 -0.015 0.000 0.208 15 L C 2.697 179.488 176.870 -0.132 0.000 1.077 15 L CA 1.360 56.132 54.840 -0.113 0.000 0.747 15 L CB -1.212 40.812 42.059 -0.058 0.000 0.896 15 L HN 0.350 nan 8.230 nan 0.000 0.432 16 T N 0.380 114.850 114.554 -0.140 0.000 2.708 16 T HA -0.243 4.097 4.350 -0.015 0.000 0.266 16 T C 1.920 176.466 174.700 -0.256 0.000 1.037 16 T CA 1.317 63.363 62.100 -0.091 0.000 1.146 16 T CB -0.426 68.483 68.868 0.068 0.000 0.865 16 T HN 0.282 nan 8.240 nan 0.000 0.435 17 L N 0.485 121.260 121.223 -0.747 0.000 2.197 17 L HA -0.142 4.189 4.340 -0.015 0.000 0.215 17 L C 2.023 178.703 176.870 -0.317 0.000 1.095 17 L CA 1.430 55.683 54.840 -0.978 0.000 0.764 17 L CB -0.322 41.133 42.059 -1.007 0.000 0.897 17 L HN 0.296 nan 8.230 nan 0.000 0.436 18 L N -0.837 120.255 121.223 -0.218 0.000 2.071 18 L HA -0.108 4.223 4.340 -0.015 0.000 0.201 18 L C 2.612 179.445 176.870 -0.061 0.000 1.076 18 L CA 0.655 55.425 54.840 -0.116 0.000 0.755 18 L CB -0.752 41.246 42.059 -0.102 0.000 0.915 18 L HN 0.130 nan 8.230 nan 0.000 0.445 19 K N 0.683 121.057 120.400 -0.044 0.000 2.293 19 K HA -0.213 4.097 4.320 -0.015 0.000 0.204 19 K C 1.619 178.238 176.600 0.032 0.000 1.045 19 K CA 1.482 57.769 56.287 -0.001 0.000 0.933 19 K CB -0.193 32.313 32.500 0.011 0.000 0.736 19 K HN 0.543 nan 8.250 nan 0.000 0.463 20 E N -1.167 119.068 120.200 0.058 0.000 2.399 20 E HA 0.104 4.445 4.350 -0.015 0.000 0.205 20 E C 1.185 177.850 176.600 0.109 0.000 0.906 20 E CA 0.310 56.781 56.400 0.118 0.000 0.998 20 E CB 0.432 30.272 29.700 0.233 0.000 1.002 20 E HN 0.283 nan 8.360 nan 0.000 0.501 21 G N 1.737 110.573 108.800 0.059 0.000 2.634 21 G HA2 -0.403 3.548 3.960 -0.015 0.000 0.318 21 G HA3 -0.403 3.548 3.960 -0.015 0.000 0.318 21 G C 0.632 175.551 174.900 0.031 0.000 1.207 21 G CA 0.882 45.957 45.100 -0.041 0.000 0.987 21 G HN 0.360 nan 8.290 nan 0.000 0.547 22 Y N 0.082 120.370 120.300 -0.021 0.000 2.639 22 Y HA 0.259 4.799 4.550 -0.016 0.000 0.297 22 Y C 2.562 178.518 175.900 0.094 0.000 1.151 22 Y CA 0.896 58.933 58.100 -0.105 0.000 1.335 22 Y CB -0.004 38.082 38.460 -0.623 0.000 0.994 22 Y HN 0.224 nan 8.280 nan 0.000 0.548 23 L N -2.158 119.223 121.223 0.264 0.000 2.693 23 L HA 0.090 4.420 4.340 -0.015 0.000 0.235 23 L C 1.566 178.581 176.870 0.242 0.000 1.127 23 L CA 0.242 55.238 54.840 0.260 0.000 0.914 23 L CB -0.527 41.641 42.059 0.182 0.000 1.193 23 L HN 0.157 nan 8.230 nan 0.000 0.502 24 F N 0.870 120.915 119.950 0.158 0.000 2.171 24 F HA -0.232 4.286 4.527 -0.015 0.000 0.300 24 F C 1.994 177.904 175.800 0.183 0.000 1.090 24 F CA 1.934 60.010 58.000 0.125 0.000 1.293 24 F CB 0.040 39.108 39.000 0.115 0.000 1.013 24 F HN 0.181 nan 8.300 nan 0.000 0.486 25 I N -0.319 120.365 120.570 0.189 0.000 2.277 25 I HA -0.060 4.101 4.170 -0.015 0.000 0.243 25 I C 2.151 178.351 176.117 0.138 0.000 1.094 25 I CA 1.394 62.790 61.300 0.159 0.000 1.393 25 I CB -1.636 36.488 38.000 0.206 0.000 1.078 25 I HN -0.033 nan 8.210 nan 0.000 0.417 26 K N 0.587 121.080 120.400 0.156 0.000 2.555 26 K HA -0.045 4.265 4.320 -0.015 0.000 0.193 26 K C 0.756 177.385 176.600 0.047 0.000 1.032 26 K CA 0.676 57.035 56.287 0.120 0.000 1.004 26 K CB -0.127 32.477 32.500 0.173 0.000 0.804 26 K HN 0.305 nan 8.250 nan 0.000 0.496 27 N N -0.162 118.522 118.700 -0.027 0.000 2.205 27 N HA 0.106 4.837 4.740 -0.015 0.000 0.201 27 N C 0.508 175.857 175.510 -0.268 0.000 1.128 27 N CA 0.120 53.113 53.050 -0.096 0.000 0.867 27 N CB 0.676 39.127 38.487 -0.059 0.000 0.996 27 N HN 0.132 nan 8.380 nan 0.000 0.503 28 R N -1.207 119.061 120.500 -0.387 0.000 2.320 28 R HA 0.099 4.430 4.340 -0.015 0.000 0.193 28 R C 1.658 177.606 176.300 -0.587 0.000 0.885 28 R CA 0.995 56.594 56.100 -0.835 0.000 1.085 28 R CB -0.158 29.191 30.300 -1.585 0.000 1.253 28 R HN 0.192 nan 8.270 nan 0.000 0.636 29 T N -0.307 114.201 114.554 -0.076 0.000 2.822 29 T HA -0.140 4.200 4.350 -0.015 0.000 0.270 29 T C 1.424 176.159 174.700 0.059 0.000 1.064 29 T CA 1.457 63.637 62.100 0.133 0.000 1.131 29 T CB -0.067 68.910 68.868 0.181 0.000 0.858 29 T HN 0.055 nan 8.240 nan 0.000 0.483 30 E N 0.758 120.949 120.200 -0.016 0.000 2.102 30 E HA 0.220 4.561 4.350 -0.015 0.000 0.190 30 E C 2.268 178.877 176.600 0.016 0.000 0.971 30 E CA 0.307 56.716 56.400 0.014 0.000 0.821 30 E CB -0.279 29.427 29.700 0.009 0.000 0.777 30 E HN 0.379 nan 8.360 nan 0.000 0.460 31 R N -0.366 120.092 120.500 -0.070 0.000 2.341 31 R HA -0.071 4.260 4.340 -0.015 0.000 0.213 31 R C 0.534 177.015 176.300 0.302 0.000 1.082 31 R CA 0.926 57.034 56.100 0.014 0.000 1.017 31 R CB 0.091 30.320 30.300 -0.118 0.000 0.860 31 R HN 0.389 nan 8.270 nan 0.000 0.473 32 Y N -1.712 118.575 120.300 -0.022 0.000 2.588 32 Y HA 0.137 4.678 4.550 -0.015 0.000 0.247 32 Y C 0.240 176.158 175.900 0.030 0.000 1.157 32 Y CA -0.863 57.238 58.100 0.002 0.000 1.215 32 Y CB 0.591 39.062 38.460 0.017 0.000 1.245 32 Y HN 0.061 nan 8.280 nan 0.000 0.534 33 N N 1.036 119.842 118.700 0.177 0.000 2.644 33 N HA -0.222 4.509 4.740 -0.015 0.000 0.248 33 N C 0.058 175.643 175.510 0.125 0.000 1.150 33 N CA 1.263 54.382 53.050 0.116 0.000 0.727 33 N CB -0.584 37.952 38.487 0.083 0.000 1.091 33 N HN 0.252 nan 8.380 nan 0.000 0.556 34 S N -1.512 114.296 115.700 0.179 0.000 2.768 34 S HA 0.424 4.885 4.470 -0.015 0.000 0.300 34 S C 0.336 175.044 174.600 0.180 0.000 1.122 34 S CA -0.626 57.680 58.200 0.177 0.000 0.995 34 S CB 0.882 64.220 63.200 0.229 0.000 1.195 34 S HN 0.168 nan 8.310 nan 0.000 0.547 35 D N 0.405 120.918 120.400 0.188 0.000 2.441 35 D HA 0.235 4.865 4.640 -0.015 0.000 0.210 35 D C -0.317 176.119 176.300 0.228 0.000 1.102 35 D CA 0.338 54.466 54.000 0.212 0.000 0.840 35 D CB 0.397 41.346 40.800 0.248 0.000 0.990 35 D HN 0.518 nan 8.370 nan 0.000 0.505 36 L N -1.257 120.098 121.223 0.219 0.000 2.753 36 L HA 0.450 4.781 4.340 -0.015 0.000 0.259 36 L C -0.991 175.955 176.870 0.126 0.000 0.958 36 L CA -1.165 53.745 54.840 0.117 0.000 0.955 36 L CB 0.410 42.624 42.059 0.260 0.000 1.317 36 L HN -0.290 nan 8.230 nan 0.000 0.436 37 F N 0.386 120.400 119.950 0.106 0.000 2.461 37 F HA 0.748 5.266 4.527 -0.016 0.000 0.332 37 F C -0.031 175.798 175.800 0.048 0.000 1.073 37 F CA -0.946 57.133 58.000 0.131 0.000 1.017 37 F CB 0.738 39.863 39.000 0.207 0.000 1.301 37 F HN 0.544 nan 8.300 nan 0.000 0.492 38 Q N 0.930 120.953 119.800 0.371 0.000 2.271 38 Q HA 0.720 5.051 4.340 -0.015 0.000 0.258 38 Q C -1.087 174.998 176.000 0.142 0.000 0.936 38 Q CA -1.056 54.794 55.803 0.078 0.000 0.909 38 Q CB 1.925 30.563 28.738 -0.167 0.000 1.253 38 Q HN 0.955 nan 8.270 nan 0.000 0.440 39 A N 2.310 125.195 122.820 0.108 0.000 2.572 39 A HA 0.686 4.996 4.320 -0.015 0.000 0.295 39 A C -1.416 176.251 177.584 0.137 0.000 1.072 39 A CA -0.779 51.371 52.037 0.190 0.000 0.691 39 A CB 1.651 20.925 19.000 0.457 0.000 1.291 39 A HN 0.639 nan 8.150 nan 0.000 0.404 40 R N 1.280 121.859 120.500 0.130 0.000 2.233 40 R HA 0.673 5.003 4.340 -0.015 0.000 0.334 40 R C -1.719 174.628 176.300 0.079 0.000 1.037 40 R CA 0.031 56.210 56.100 0.131 0.000 0.920 40 R CB -0.400 29.969 30.300 0.115 0.000 1.137 40 R HN 0.592 nan 8.270 nan 0.000 0.492 41 L N 4.434 125.701 121.223 0.074 0.000 2.362 41 L HA 0.455 4.786 4.340 -0.015 0.000 0.271 41 L C 0.102 176.940 176.870 -0.053 0.000 1.002 41 L CA -1.246 53.486 54.840 -0.180 0.000 0.818 41 L CB 1.856 43.508 42.059 -0.677 0.000 1.298 41 L HN 0.461 nan 8.230 nan 0.000 0.420 42 L N 3.054 124.223 121.223 -0.090 0.000 3.781 42 L HA -0.236 4.095 4.340 -0.015 0.000 0.426 42 L C 1.079 178.002 176.870 0.088 0.000 1.197 42 L CA 1.189 56.031 54.840 0.004 0.000 0.907 42 L CB -1.893 40.186 42.059 0.035 0.000 1.812 42 L HN 1.201 nan 8.230 nan 0.000 0.956 43 G N 0.199 109.044 108.800 0.075 0.000 2.338 43 G HA2 -0.299 3.651 3.960 -0.015 0.000 0.296 43 G HA3 -0.299 3.651 3.960 -0.015 0.000 0.296 43 G C 0.276 175.244 174.900 0.113 0.000 1.040 43 G CA 0.992 46.140 45.100 0.081 0.000 1.004 43 G HN 0.370 nan 8.290 nan 0.000 0.509 44 K N -0.830 119.677 120.400 0.178 0.000 2.587 44 K HA 0.215 4.525 4.320 -0.015 0.000 0.276 44 K C -0.536 176.168 176.600 0.173 0.000 0.956 44 K CA -1.074 55.298 56.287 0.143 0.000 0.857 44 K CB 0.932 33.506 32.500 0.123 0.000 1.431 44 K HN 0.094 nan 8.250 nan 0.000 0.420 45 N N 1.424 120.136 118.700 0.020 0.000 2.468 45 N HA 0.211 4.942 4.740 -0.015 0.000 0.265 45 N C -0.646 174.790 175.510 -0.122 0.000 1.199 45 N CA 0.537 53.586 53.050 -0.002 0.000 0.928 45 N CB -0.057 38.402 38.487 -0.047 0.000 1.059 45 N HN 0.280 nan 8.380 nan 0.000 0.467 46 F N 1.025 120.945 119.950 -0.050 0.000 2.593 46 F HA 0.563 5.081 4.527 -0.015 0.000 0.320 46 F C 0.223 175.955 175.800 -0.112 0.000 1.060 46 F CA -0.822 57.140 58.000 -0.063 0.000 0.940 46 F CB 1.626 40.595 39.000 -0.052 0.000 1.268 46 F HN 0.190 nan 8.300 nan 0.000 0.475 47 I N 2.712 123.320 120.570 0.063 0.000 2.521 47 I HA 0.220 4.381 4.170 -0.015 0.000 0.277 47 I C -1.298 174.756 176.117 -0.105 0.000 1.054 47 I CA -0.352 60.896 61.300 -0.088 0.000 1.117 47 I CB 1.044 38.910 38.000 -0.222 0.000 1.217 47 I HN 0.417 nan 8.210 nan 0.000 0.469 48 C N 7.471 126.564 119.300 -0.345 0.000 2.499 48 C HA 0.550 5.001 4.460 -0.015 0.000 0.386 48 C C 0.520 175.215 174.990 -0.492 0.000 1.293 48 C CA -0.525 58.182 59.018 -0.518 0.000 1.884 48 C CB -0.671 26.509 27.740 -0.933 0.000 2.509 48 C HN 0.709 nan 8.230 nan 0.000 0.566 49 M N 2.614 122.070 119.600 -0.240 0.000 2.518 49 M HA 0.735 5.206 4.480 -0.015 0.000 0.300 49 M C -0.640 175.619 176.300 -0.070 0.000 1.175 49 M CA -0.132 55.110 55.300 -0.097 0.000 0.890 49 M CB 2.141 34.758 32.600 0.028 0.000 1.710 49 M HN 0.520 nan 8.290 nan 0.000 0.453 50 T N 0.229 114.796 114.554 0.022 0.000 2.645 50 T HA 0.895 5.236 4.350 -0.015 0.000 0.273 50 T C -0.293 174.466 174.700 0.100 0.000 0.960 50 T CA 0.420 62.549 62.100 0.048 0.000 1.051 50 T CB 1.480 70.394 68.868 0.077 0.000 1.366 50 T HN 1.777 nan 8.240 nan 0.000 0.536 51 G N -0.148 108.721 108.800 0.114 0.000 2.767 51 G HA2 0.266 4.217 3.960 -0.015 0.000 0.686 51 G HA3 0.266 4.217 3.960 -0.015 0.000 0.686 51 G C 0.782 175.763 174.900 0.136 0.000 1.213 51 G CA -0.097 45.089 45.100 0.142 0.000 0.803 51 G HN 1.283 nan 8.290 nan 0.000 0.603 52 A N 0.940 123.851 122.820 0.152 0.000 1.940 52 A HA -0.006 4.305 4.320 -0.015 0.000 0.219 52 A C 2.154 179.802 177.584 0.107 0.000 1.176 52 A CA 2.301 54.437 52.037 0.166 0.000 0.631 52 A CB -0.269 18.837 19.000 0.176 0.000 0.814 52 A HN 0.797 nan 8.150 nan 0.000 0.446 53 E N -0.180 120.091 120.200 0.117 0.000 2.204 53 E HA -0.108 4.233 4.350 -0.015 0.000 0.195 53 E C 2.246 178.859 176.600 0.021 0.000 0.990 53 E CA 1.063 57.531 56.400 0.113 0.000 0.821 53 E CB -0.411 29.454 29.700 0.274 0.000 0.750 53 E HN 0.602 nan 8.360 nan 0.000 0.477 54 A N 1.249 124.072 122.820 0.004 0.000 1.897 54 A HA -0.021 4.290 4.320 -0.015 0.000 0.215 54 A C 2.438 179.919 177.584 -0.172 0.000 1.181 54 A CA 1.671 53.554 52.037 -0.256 0.000 0.620 54 A CB -0.555 18.373 19.000 -0.120 0.000 0.821 54 A HN 0.259 nan 8.150 nan 0.000 0.443 55 A N 0.393 123.198 122.820 -0.024 0.000 1.896 55 A HA -0.296 4.015 4.320 -0.015 0.000 0.220 55 A C 2.104 179.718 177.584 0.051 0.000 1.206 55 A CA 2.236 54.367 52.037 0.156 0.000 0.647 55 A CB -0.640 18.551 19.000 0.319 0.000 0.828 55 A HN 0.574 nan 8.150 nan 0.000 0.455 56 K N -0.568 119.532 120.400 -0.500 0.000 2.044 56 K HA -0.154 4.157 4.320 -0.015 0.000 0.210 56 K C 1.928 178.347 176.600 -0.301 0.000 1.049 56 K CA 1.886 57.674 56.287 -0.832 0.000 0.927 56 K CB -0.622 31.344 32.500 -0.890 0.000 0.713 56 K HN 0.514 nan 8.250 nan 0.000 0.443 57 V N 0.104 119.847 119.914 -0.285 0.000 2.307 57 V HA -0.221 3.890 4.120 -0.015 0.000 0.245 57 V C 2.087 178.167 176.094 -0.023 0.000 1.045 57 V CA 1.535 63.696 62.300 -0.233 0.000 1.024 57 V CB -0.985 30.543 31.823 -0.492 0.000 0.651 57 V HN 0.142 nan 8.190 nan 0.000 0.449 58 F N 0.856 120.607 119.950 -0.332 0.000 2.120 58 F HA -0.232 4.286 4.527 -0.016 0.000 0.300 58 F C 2.100 177.604 175.800 -0.493 0.000 1.095 58 F CA 1.759 59.321 58.000 -0.731 0.000 1.249 58 F CB -0.362 38.297 39.000 -0.568 0.000 0.995 58 F HN 0.158 nan 8.300 nan 0.000 0.480 59 Y N -0.119 120.133 120.300 -0.081 0.000 2.466 59 Y HA 0.051 4.592 4.550 -0.016 0.000 0.272 59 Y C 0.784 176.666 175.900 -0.029 0.000 1.169 59 Y CA -0.008 58.070 58.100 -0.036 0.000 1.285 59 Y CB -0.582 37.983 38.460 0.175 0.000 1.078 59 Y HN -0.120 nan 8.280 nan 0.000 0.523 60 D N 0.990 121.426 120.400 0.060 0.000 2.581 60 D HA -0.110 4.521 4.640 -0.015 0.000 0.238 60 D C 1.463 177.746 176.300 -0.029 0.000 1.145 60 D CA 0.994 54.981 54.000 -0.022 0.000 0.866 60 D CB 1.086 41.789 40.800 -0.160 0.000 1.151 60 D HN 0.450 nan 8.370 nan 0.000 0.500 61 T N 1.085 115.633 114.554 -0.011 0.000 2.778 61 T HA -0.266 4.075 4.350 -0.015 0.000 0.269 61 T C 0.994 175.651 174.700 -0.070 0.000 1.050 61 T CA 1.694 63.783 62.100 -0.018 0.000 1.137 61 T CB 0.010 68.882 68.868 0.006 0.000 0.860 61 T HN 0.571 nan 8.240 nan 0.000 0.468 62 D N -0.375 119.950 120.400 -0.125 0.000 2.469 62 D HA 0.111 4.742 4.640 -0.015 0.000 0.215 62 D C 1.749 177.882 176.300 -0.279 0.000 1.154 62 D CA -0.347 53.557 54.000 -0.160 0.000 0.832 62 D CB -0.219 40.504 40.800 -0.128 0.000 1.008 62 D HN 0.368 nan 8.370 nan 0.000 0.506 63 R N -0.876 119.374 120.500 -0.417 0.000 2.308 63 R HA 0.274 4.604 4.340 -0.015 0.000 0.202 63 R C -0.388 175.349 176.300 -0.939 0.000 0.898 63 R CA 0.273 55.878 56.100 -0.825 0.000 1.046 63 R CB 0.632 30.090 30.300 -1.404 0.000 1.026 63 R HN 0.019 nan 8.270 nan 0.000 0.512 64 F N -0.088 119.699 119.950 -0.272 0.000 2.626 64 F HA 0.283 4.801 4.527 -0.015 0.000 0.311 64 F C -0.339 175.320 175.800 -0.234 0.000 1.088 64 F CA -1.006 56.840 58.000 -0.256 0.000 0.949 64 F CB 1.827 40.564 39.000 -0.439 0.000 1.322 64 F HN -0.188 nan 8.300 nan 0.000 0.461 65 Q N 0.662 120.460 119.800 -0.003 0.000 2.544 65 Q HA 0.666 4.997 4.340 -0.015 0.000 0.291 65 Q C -0.613 175.319 176.000 -0.113 0.000 1.068 65 Q CA -1.061 54.706 55.803 -0.060 0.000 0.785 65 Q CB 2.531 31.245 28.738 -0.039 0.000 1.481 65 Q HN 0.451 nan 8.270 nan 0.000 0.430 66 R N -0.077 120.350 120.500 -0.121 0.000 2.373 66 R HA 0.152 4.482 4.340 -0.015 0.000 0.221 66 R C -0.228 176.028 176.300 -0.072 0.000 0.893 66 R CA 0.170 56.163 56.100 -0.177 0.000 1.049 66 R CB 0.441 30.521 30.300 -0.367 0.000 1.119 66 R HN 0.706 nan 8.270 nan 0.000 0.535 67 Q N 1.841 121.624 119.800 -0.027 0.000 2.242 67 Q HA 0.005 4.335 4.340 -0.015 0.000 0.284 67 Q C -0.546 175.453 176.000 -0.002 0.000 1.130 67 Q CA 0.225 56.029 55.803 0.001 0.000 0.940 67 Q CB -0.161 28.582 28.738 0.008 0.000 1.146 67 Q HN 0.126 nan 8.270 nan 0.000 0.388 68 N N 0.945 119.651 118.700 0.009 0.000 2.780 68 N HA -0.241 4.490 4.740 -0.015 0.000 0.248 68 N C -0.326 175.192 175.510 0.013 0.000 1.102 68 N CA 0.853 53.912 53.050 0.015 0.000 0.697 68 N CB -0.959 37.535 38.487 0.011 0.000 1.028 68 N HN 0.735 nan 8.380 nan 0.000 0.554 69 A N -0.831 121.995 122.820 0.010 0.000 2.469 69 A HA 0.413 4.724 4.320 -0.015 0.000 0.245 69 A C 0.390 178.016 177.584 0.069 0.000 1.221 69 A CA -0.059 51.990 52.037 0.021 0.000 0.946 69 A CB 0.698 19.687 19.000 -0.019 0.000 1.049 69 A HN 0.241 nan 8.150 nan 0.000 0.529 70 L N 1.519 122.783 121.223 0.068 0.000 2.307 70 L HA 0.419 4.750 4.340 -0.015 0.000 0.284 70 L C -2.613 174.324 176.870 0.112 0.000 1.023 70 L CA -2.283 52.623 54.840 0.110 0.000 0.810 70 L CB 2.167 44.301 42.059 0.124 0.000 1.231 70 L HN 0.026 nan 8.230 nan 0.000 0.423 71 P HA 0.161 nan 4.420 nan 0.000 0.276 71 P C -0.147 177.206 177.300 0.087 0.000 1.230 71 P CA -0.428 62.727 63.100 0.092 0.000 0.776 71 P CB 0.867 32.612 31.700 0.075 0.000 0.888 72 K N 2.402 122.843 120.400 0.070 0.000 2.160 72 K HA -0.213 4.097 4.320 -0.015 0.000 0.206 72 K C 1.937 178.576 176.600 0.065 0.000 1.047 72 K CA 1.487 57.813 56.287 0.065 0.000 0.930 72 K CB -0.227 32.301 32.500 0.046 0.000 0.720 72 K HN 0.468 nan 8.250 nan 0.000 0.450 73 R N -0.157 120.377 120.500 0.057 0.000 2.152 73 R HA -0.071 4.259 4.340 -0.015 0.000 0.232 73 R C 1.498 177.871 176.300 0.121 0.000 1.117 73 R CA 1.538 57.685 56.100 0.079 0.000 0.981 73 R CB -0.465 29.829 30.300 -0.010 0.000 0.870 73 R HN -0.001 nan 8.270 nan 0.000 0.451 74 V N 1.151 121.118 119.914 0.090 0.000 2.725 74 V HA -0.068 4.043 4.120 -0.015 0.000 0.247 74 V C 2.226 178.356 176.094 0.060 0.000 1.058 74 V CA 1.207 63.548 62.300 0.069 0.000 1.080 74 V CB -0.313 31.560 31.823 0.083 0.000 0.713 74 V HN 0.301 nan 8.190 nan 0.000 0.465 75 Q N 0.352 120.228 119.800 0.128 0.000 2.172 75 Q HA -0.087 4.244 4.340 -0.015 0.000 0.200 75 Q C 1.607 177.665 176.000 0.097 0.000 0.964 75 Q CA 0.928 56.829 55.803 0.163 0.000 0.855 75 Q CB -0.087 28.739 28.738 0.147 0.000 0.918 75 Q HN 0.556 nan 8.270 nan 0.000 0.444 76 K N 0.050 120.485 120.400 0.058 0.000 2.504 76 K HA 0.048 4.359 4.320 -0.015 0.000 0.199 76 K C 1.144 177.730 176.600 -0.024 0.000 1.028 76 K CA 0.578 56.873 56.287 0.013 0.000 1.164 76 K CB 0.496 32.986 32.500 -0.018 0.000 0.877 76 K HN 0.136 nan 8.250 nan 0.000 0.508 77 S N -1.330 114.366 115.700 -0.006 0.000 3.102 77 S HA 0.018 4.479 4.470 -0.015 0.000 0.265 77 S C 1.084 175.661 174.600 -0.039 0.000 1.072 77 S CA -0.434 57.751 58.200 -0.026 0.000 0.946 77 S CB -0.047 63.153 63.200 0.000 0.000 0.901 77 S HN 0.160 nan 8.310 nan 0.000 0.437 78 L N -0.441 120.683 121.223 -0.166 0.000 2.701 78 L HA 0.633 4.963 4.340 -0.015 0.000 0.238 78 L C 0.270 176.859 176.870 -0.468 0.000 1.106 78 L CA 0.743 55.345 54.840 -0.397 0.000 0.898 78 L CB 0.327 41.943 42.059 -0.738 0.000 1.188 78 L HN 0.351 nan 8.230 nan 0.000 0.508 79 F N -0.355 119.637 119.950 0.070 0.000 2.883 79 F HA 0.653 5.171 4.527 -0.014 0.000 0.351 79 F C 1.141 176.980 175.800 0.066 0.000 0.970 79 F CA -0.202 57.831 58.000 0.056 0.000 1.130 79 F CB -0.310 38.710 39.000 0.034 0.000 1.015 79 F HN -0.096 nan 8.300 nan 0.000 0.585 80 G N 1.601 110.541 108.800 0.232 0.000 3.019 80 G HA2 -0.047 3.903 3.960 -0.015 0.000 0.686 80 G HA3 -0.047 3.903 3.960 -0.015 0.000 0.686 80 G C -0.729 174.265 174.900 0.157 0.000 1.056 80 G CA -0.812 44.384 45.100 0.160 0.000 0.774 80 G HN 0.106 nan 8.290 nan 0.000 0.583 81 V N 3.897 123.878 119.914 0.111 0.000 2.673 81 V HA 0.186 4.297 4.120 -0.015 0.000 0.303 81 V C 1.281 177.426 176.094 0.086 0.000 1.046 81 V CA 0.588 62.945 62.300 0.095 0.000 1.126 81 V CB 0.889 32.753 31.823 0.069 0.000 0.934 81 V HN 1.139 nan 8.190 nan 0.000 0.487 82 N N 1.807 120.556 118.700 0.082 0.000 2.708 82 N HA -0.175 4.556 4.740 -0.015 0.000 0.255 82 N C -0.201 175.354 175.510 0.076 0.000 1.046 82 N CA 1.046 54.139 53.050 0.072 0.000 0.715 82 N CB -0.460 38.063 38.487 0.060 0.000 0.895 82 N HN 1.017 nan 8.380 nan 0.000 0.545 83 A N -0.158 122.709 122.820 0.079 0.000 2.387 83 A HA 0.657 4.968 4.320 -0.015 0.000 0.298 83 A C 1.464 179.076 177.584 0.047 0.000 1.165 83 A CA -0.522 51.561 52.037 0.076 0.000 0.814 83 A CB 0.602 19.661 19.000 0.098 0.000 1.357 83 A HN 0.128 nan 8.150 nan 0.000 0.443 84 I N -0.510 120.077 120.570 0.028 0.000 2.707 84 I HA -0.276 3.885 4.170 -0.015 0.000 0.266 84 I C 1.854 177.987 176.117 0.026 0.000 1.215 84 I CA 1.791 63.067 61.300 -0.040 0.000 1.442 84 I CB -0.352 37.528 38.000 -0.199 0.000 1.108 84 I HN 0.691 nan 8.210 nan 0.000 0.464 85 Q N 0.031 119.780 119.800 -0.085 0.000 2.230 85 Q HA 0.116 4.447 4.340 -0.015 0.000 0.202 85 Q C 1.806 177.774 176.000 -0.054 0.000 0.963 85 Q CA 1.348 57.033 55.803 -0.196 0.000 0.866 85 Q CB -0.309 28.031 28.738 -0.663 0.000 0.931 85 Q HN 0.527 nan 8.270 nan 0.000 0.452 86 G N -1.124 107.698 108.800 0.037 0.000 4.044 86 G HA2 0.421 4.372 3.960 -0.015 0.000 0.297 86 G HA3 0.421 4.372 3.960 -0.015 0.000 0.297 86 G C -0.264 174.712 174.900 0.126 0.000 1.101 86 G CA -0.294 44.833 45.100 0.045 0.000 0.884 86 G HN 0.053 nan 8.290 nan 0.000 0.538 87 M N 0.205 119.974 119.600 0.282 0.000 2.705 87 M HA 0.531 5.002 4.480 -0.015 0.000 0.311 87 M C -0.781 175.685 176.300 0.278 0.000 1.214 87 M CA -0.599 54.869 55.300 0.281 0.000 0.920 87 M CB 2.126 34.896 32.600 0.282 0.000 1.687 87 M HN -0.048 nan 8.290 nan 0.000 0.481 88 D N -0.771 119.735 120.400 0.177 0.000 2.759 88 D HA 0.608 5.239 4.640 -0.015 0.000 0.321 88 D C -0.219 176.137 176.300 0.094 0.000 1.267 88 D CA 0.320 54.353 54.000 0.055 0.000 0.933 88 D CB 1.588 42.400 40.800 0.020 0.000 1.431 88 D HN 0.822 nan 8.370 nan 0.000 0.504 89 G N 0.201 109.027 108.800 0.043 0.000 2.562 89 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.250 89 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.250 89 G C 0.799 175.749 174.900 0.083 0.000 1.269 89 G CA 0.444 45.575 45.100 0.052 0.000 0.919 89 G HN 0.397 nan 8.290 nan 0.000 0.574 90 S N -0.049 115.694 115.700 0.071 0.000 2.377 90 S HA 0.171 4.631 4.470 -0.015 0.000 0.223 90 S C 2.870 177.544 174.600 0.123 0.000 1.030 90 S CA 1.803 60.052 58.200 0.082 0.000 0.970 90 S CB -0.656 62.569 63.200 0.041 0.000 0.830 90 S HN 1.694 nan 8.310 nan 0.000 0.473 91 A N 1.768 124.653 122.820 0.108 0.000 1.903 91 A HA -0.270 4.041 4.320 -0.015 0.000 0.219 91 A C 1.997 179.679 177.584 0.163 0.000 1.191 91 A CA 2.196 54.312 52.037 0.132 0.000 0.638 91 A CB -1.267 17.794 19.000 0.101 0.000 0.823 91 A HN 0.731 nan 8.150 nan 0.000 0.451 92 H N -0.324 118.783 119.070 0.062 0.000 2.423 92 H HA -0.055 4.492 4.556 -0.015 0.000 0.297 92 H C 1.743 177.076 175.328 0.009 0.000 1.075 92 H CA 1.616 57.675 56.048 0.018 0.000 1.342 92 H CB -0.111 29.625 29.762 -0.044 0.000 1.395 92 H HN 0.360 nan 8.280 nan 0.000 0.530 93 I N 0.652 121.344 120.570 0.204 0.000 2.546 93 I HA -0.169 3.992 4.170 -0.015 0.000 0.255 93 I C 2.309 178.496 176.117 0.116 0.000 1.163 93 I CA 0.921 62.316 61.300 0.158 0.000 1.457 93 I CB -1.309 36.782 38.000 0.153 0.000 1.092 93 I HN 0.315 nan 8.210 nan 0.000 0.434 94 H N 1.005 120.102 119.070 0.046 0.000 2.395 94 H HA -0.091 4.456 4.556 -0.015 0.000 0.299 94 H C 2.325 177.722 175.328 0.116 0.000 1.070 94 H CA 1.664 57.759 56.048 0.079 0.000 1.356 94 H CB 0.153 29.963 29.762 0.080 0.000 1.401 94 H HN 0.006 nan 8.280 nan 0.000 0.524 95 R N 0.594 121.117 120.500 0.038 0.000 2.062 95 R HA -0.033 4.297 4.340 -0.015 0.000 0.229 95 R C 2.152 178.463 176.300 0.019 0.000 1.128 95 R CA 1.458 57.542 56.100 -0.027 0.000 0.960 95 R CB -0.252 30.058 30.300 0.016 0.000 0.855 95 R HN 0.079 nan 8.270 nan 0.000 0.432 96 K N 0.003 120.343 120.400 -0.101 0.000 2.074 96 K HA -0.126 4.184 4.320 -0.015 0.000 0.209 96 K C 1.816 178.454 176.600 0.063 0.000 1.048 96 K CA 1.806 58.059 56.287 -0.057 0.000 0.926 96 K CB -0.229 32.155 32.500 -0.193 0.000 0.713 96 K HN 0.114 nan 8.250 nan 0.000 0.444 97 M N 0.218 119.820 119.600 0.002 0.000 2.082 97 M HA -0.161 4.310 4.480 -0.015 0.000 0.258 97 M C 2.134 178.421 176.300 -0.023 0.000 1.071 97 M CA 1.430 56.730 55.300 -0.000 0.000 1.103 97 M CB -1.416 31.170 32.600 -0.024 0.000 1.307 97 M HN 0.305 nan 8.290 nan 0.000 0.409 98 L N -0.010 121.132 121.223 -0.136 0.000 2.103 98 L HA -0.239 4.092 4.340 -0.015 0.000 0.215 98 L C 2.092 178.810 176.870 -0.254 0.000 1.080 98 L CA 1.935 56.605 54.840 -0.283 0.000 0.764 98 L CB -0.792 40.820 42.059 -0.745 0.000 0.890 98 L HN 0.109 nan 8.230 nan 0.000 0.435 99 F N -0.861 118.991 119.950 -0.163 0.000 2.074 99 F HA -0.113 4.404 4.527 -0.016 0.000 0.293 99 F C 2.222 177.995 175.800 -0.045 0.000 1.116 99 F CA 1.537 59.473 58.000 -0.105 0.000 1.212 99 F CB -0.604 38.332 39.000 -0.107 0.000 0.998 99 F HN -0.070 nan 8.300 nan 0.000 0.471 100 L N -0.019 121.312 121.223 0.179 0.000 2.349 100 L HA -0.210 4.120 4.340 -0.015 0.000 0.220 100 L C 2.386 179.324 176.870 0.113 0.000 1.130 100 L CA 1.341 56.254 54.840 0.121 0.000 0.791 100 L CB -0.741 41.371 42.059 0.087 0.000 0.918 100 L HN 0.255 nan 8.230 nan 0.000 0.444 101 S N -0.923 114.827 115.700 0.084 0.000 2.496 101 S HA 0.007 4.468 4.470 -0.015 0.000 0.224 101 S C 1.597 176.299 174.600 0.171 0.000 0.996 101 S CA 0.296 58.558 58.200 0.104 0.000 0.927 101 S CB -0.130 63.102 63.200 0.052 0.000 0.774 101 S HN 0.443 nan 8.310 nan 0.000 0.524 102 L N -0.177 121.090 121.223 0.073 0.000 2.607 102 L HA 0.429 4.760 4.340 -0.015 0.000 0.228 102 L C 1.490 178.322 176.870 -0.064 0.000 1.123 102 L CA 0.243 55.006 54.840 -0.128 0.000 0.890 102 L CB -0.120 41.860 42.059 -0.132 0.000 1.103 102 L HN 0.336 nan 8.230 nan 0.000 0.468 103 M N -0.990 118.723 119.600 0.190 0.000 2.414 103 M HA 0.135 4.606 4.480 -0.015 0.000 0.357 103 M C 0.754 177.188 176.300 0.223 0.000 1.059 103 M CA -0.161 55.257 55.300 0.196 0.000 0.959 103 M CB 0.659 33.331 32.600 0.119 0.000 1.522 103 M HN 0.108 nan 8.290 nan 0.000 0.551 104 T N -1.474 113.253 114.554 0.288 0.000 2.616 104 T HA 0.087 4.428 4.350 -0.015 0.000 0.327 104 T C -1.877 172.894 174.700 0.117 0.000 1.049 104 T CA -0.778 61.417 62.100 0.159 0.000 1.022 104 T CB 0.004 68.940 68.868 0.112 0.000 1.009 104 T HN -0.070 nan 8.240 nan 0.000 0.535 105 P HA -0.040 nan 4.420 nan 0.000 0.215 105 P C -1.444 175.870 177.300 0.023 0.000 1.157 105 P CA 1.428 64.550 63.100 0.038 0.000 0.874 105 P CB -1.216 30.497 31.700 0.022 0.000 0.790 106 P HA -0.211 nan 4.420 nan 0.000 0.215 106 P C 1.551 178.833 177.300 -0.030 0.000 1.157 106 P CA 1.597 64.655 63.100 -0.070 0.000 0.874 106 P CB -0.548 31.052 31.700 -0.168 0.000 0.790 107 H N -0.479 118.656 119.070 0.107 0.000 2.352 107 H HA -0.112 4.434 4.556 -0.015 0.000 0.299 107 H C 2.034 177.364 175.328 0.003 0.000 1.097 107 H CA 1.453 57.596 56.048 0.160 0.000 1.311 107 H CB -0.662 29.248 29.762 0.248 0.000 1.377 107 H HN 0.316 nan 8.280 nan 0.000 0.504 108 Q N 0.499 120.362 119.800 0.104 0.000 2.096 108 Q HA -0.155 4.176 4.340 -0.015 0.000 0.204 108 Q C 2.285 178.284 176.000 -0.002 0.000 0.982 108 Q CA 1.423 57.233 55.803 0.012 0.000 0.850 108 Q CB 0.089 28.843 28.738 0.026 0.000 0.901 108 Q HN 0.169 nan 8.270 nan 0.000 0.422 109 K N 0.397 120.810 120.400 0.020 0.000 2.001 109 K HA -0.146 4.165 4.320 -0.015 0.000 0.208 109 K C 1.948 178.561 176.600 0.023 0.000 1.048 109 K CA 1.221 57.518 56.287 0.017 0.000 0.932 109 K CB -0.143 32.366 32.500 0.016 0.000 0.715 109 K HN -0.059 nan 8.250 nan 0.000 0.437 110 R N 0.904 121.435 120.500 0.053 0.000 2.091 110 R HA -0.042 4.289 4.340 -0.015 0.000 0.238 110 R C 1.891 178.214 176.300 0.039 0.000 1.136 110 R CA 1.552 57.707 56.100 0.090 0.000 0.959 110 R CB -0.791 29.633 30.300 0.207 0.000 0.856 110 R HN 0.219 nan 8.270 nan 0.000 0.437 111 L N -0.399 120.772 121.223 -0.088 0.000 2.156 111 L HA 0.019 4.350 4.340 -0.015 0.000 0.208 111 L C 2.365 179.171 176.870 -0.107 0.000 1.095 111 L CA 1.188 55.894 54.840 -0.223 0.000 0.770 111 L CB -0.429 41.331 42.059 -0.497 0.000 0.914 111 L HN 0.353 nan 8.230 nan 0.000 0.439 112 A N -0.468 122.319 122.820 -0.055 0.000 2.016 112 A HA -0.144 4.167 4.320 -0.015 0.000 0.217 112 A C 2.098 179.688 177.584 0.011 0.000 1.162 112 A CA 1.042 53.074 52.037 -0.007 0.000 0.662 112 A CB -0.217 18.789 19.000 0.010 0.000 0.812 112 A HN 0.397 nan 8.150 nan 0.000 0.450 113 E N -0.004 120.202 120.200 0.011 0.000 2.072 113 E HA -0.090 4.251 4.350 -0.015 0.000 0.191 113 E C 1.833 178.441 176.600 0.013 0.000 0.985 113 E CA 1.075 57.488 56.400 0.022 0.000 0.801 113 E CB -0.236 29.485 29.700 0.035 0.000 0.750 113 E HN 0.618 nan 8.360 nan 0.000 0.452 114 L N 0.194 121.426 121.223 0.015 0.000 2.093 114 L HA -0.142 4.189 4.340 -0.015 0.000 0.208 114 L C 2.460 179.275 176.870 -0.091 0.000 1.085 114 L CA 0.514 55.357 54.840 0.005 0.000 0.755 114 L CB -0.302 41.801 42.059 0.073 0.000 0.904 114 L HN 0.226 nan 8.230 nan 0.000 0.435 115 M N -0.558 118.980 119.600 -0.104 0.000 2.213 115 M HA -0.155 4.315 4.480 -0.015 0.000 0.263 115 M C 2.261 178.433 176.300 -0.214 0.000 1.062 115 M CA 1.765 56.938 55.300 -0.212 0.000 1.105 115 M CB -1.255 31.309 32.600 -0.060 0.000 1.385 115 M HN 0.232 nan 8.290 nan 0.000 0.417 116 T N 0.543 115.086 114.554 -0.019 0.000 2.851 116 T HA -0.116 4.225 4.350 -0.015 0.000 0.262 116 T C 1.502 176.181 174.700 -0.035 0.000 1.043 116 T CA 1.510 63.646 62.100 0.060 0.000 1.140 116 T CB -0.157 68.759 68.868 0.080 0.000 0.872 116 T HN 0.553 nan 8.240 nan 0.000 0.446 117 E N 1.422 121.582 120.200 -0.067 0.000 2.267 117 E HA -0.140 4.201 4.350 -0.015 0.000 0.197 117 E C 1.999 178.502 176.600 -0.160 0.000 0.998 117 E CA 0.943 57.294 56.400 -0.082 0.000 0.830 117 E CB -0.114 29.549 29.700 -0.061 0.000 0.751 117 E HN 0.260 nan 8.360 nan 0.000 0.491 118 E N 0.341 120.381 120.200 -0.266 0.000 2.060 118 E HA -0.061 4.280 4.350 -0.015 0.000 0.189 118 E C 1.663 177.971 176.600 -0.487 0.000 0.974 118 E CA 0.752 56.908 56.400 -0.407 0.000 0.808 118 E CB -0.329 29.031 29.700 -0.568 0.000 0.768 118 E HN 0.474 nan 8.360 nan 0.000 0.453 119 W N 1.661 122.671 121.300 -0.483 0.000 2.358 119 W HA -0.162 4.488 4.660 -0.015 0.000 0.303 119 W C 2.457 178.517 176.519 -0.765 0.000 1.208 119 W CA 0.774 57.549 57.345 -0.949 0.000 1.274 119 W CB 0.026 28.766 29.460 -1.201 0.000 1.138 119 W HN 0.048 nan 8.180 nan 0.000 0.515 120 K N 0.086 120.410 120.400 -0.127 0.000 2.002 120 K HA -0.136 4.175 4.320 -0.015 0.000 0.209 120 K C 2.269 178.810 176.600 -0.097 0.000 1.048 120 K CA 1.450 57.727 56.287 -0.017 0.000 0.930 120 K CB -0.751 31.759 32.500 0.016 0.000 0.714 120 K HN 0.080 nan 8.250 nan 0.000 0.438 121 A N 1.598 124.329 122.820 -0.147 0.000 1.986 121 A HA -0.195 4.116 4.320 -0.015 0.000 0.220 121 A C 2.337 179.799 177.584 -0.203 0.000 1.171 121 A CA 2.020 53.969 52.037 -0.148 0.000 0.640 121 A CB -0.723 18.182 19.000 -0.157 0.000 0.811 121 A HN 0.376 nan 8.150 nan 0.000 0.451 122 A N -0.672 121.934 122.820 -0.356 0.000 2.014 122 A HA 0.100 4.411 4.320 -0.015 0.000 0.218 122 A C 2.035 179.225 177.584 -0.657 0.000 1.163 122 A CA 1.359 53.026 52.037 -0.617 0.000 0.652 122 A CB -0.717 17.680 19.000 -1.006 0.000 0.808 122 A HN 0.439 nan 8.150 nan 0.000 0.449 123 V N 0.047 119.756 119.914 -0.341 0.000 2.828 123 V HA -0.211 3.900 4.120 -0.015 0.000 0.260 123 V C 2.500 178.623 176.094 0.047 0.000 1.101 123 V CA 2.297 64.568 62.300 -0.048 0.000 1.123 123 V CB -1.248 30.631 31.823 0.093 0.000 0.704 123 V HN 0.610 nan 8.190 nan 0.000 0.493 124 T N 0.708 115.260 114.554 -0.003 0.000 2.814 124 T HA -0.091 4.249 4.350 -0.015 0.000 0.254 124 T C 1.939 176.694 174.700 0.091 0.000 1.037 124 T CA 1.315 63.441 62.100 0.044 0.000 1.143 124 T CB -0.186 68.690 68.868 0.013 0.000 0.866 124 T HN 0.663 nan 8.240 nan 0.000 0.431 125 R N -0.263 120.290 120.500 0.088 0.000 2.235 125 R HA -0.015 4.316 4.340 -0.015 0.000 0.213 125 R C 1.809 178.309 176.300 0.334 0.000 1.059 125 R CA 0.703 56.902 56.100 0.166 0.000 0.997 125 R CB -0.401 29.988 30.300 0.148 0.000 0.884 125 R HN 0.328 nan 8.270 nan 0.000 0.462 126 W N 2.157 123.502 121.300 0.075 0.000 2.452 126 W HA 0.100 4.751 4.660 -0.016 0.000 0.313 126 W C 1.977 178.533 176.519 0.062 0.000 1.176 126 W CA 0.393 57.785 57.345 0.079 0.000 1.350 126 W CB -0.817 28.716 29.460 0.121 0.000 1.148 126 W HN 0.116 nan 8.180 nan 0.000 0.498 127 E N 0.237 120.624 120.200 0.310 0.000 2.284 127 E HA -0.239 4.102 4.350 -0.015 0.000 0.200 127 E C 1.822 178.498 176.600 0.128 0.000 1.008 127 E CA 1.475 57.986 56.400 0.185 0.000 0.829 127 E CB -0.133 29.652 29.700 0.143 0.000 0.744 127 E HN 0.373 nan 8.360 nan 0.000 0.491 128 K N 0.309 120.788 120.400 0.130 0.000 2.098 128 K HA 0.084 4.395 4.320 -0.015 0.000 0.203 128 K C 1.040 177.681 176.600 0.068 0.000 1.051 128 K CA 0.445 56.784 56.287 0.087 0.000 0.957 128 K CB 0.119 32.668 32.500 0.081 0.000 0.738 128 K HN -0.036 nan 8.250 nan 0.000 0.447 129 A N 1.925 124.792 122.820 0.078 0.000 2.366 129 A HA -0.020 4.291 4.320 -0.015 0.000 0.249 129 A C 0.571 178.158 177.584 0.006 0.000 1.084 129 A CA -0.204 51.854 52.037 0.034 0.000 0.794 129 A CB 0.428 19.442 19.000 0.024 0.000 1.034 129 A HN 0.138 nan 8.150 nan 0.000 0.491 130 D N 0.002 120.393 120.400 -0.015 0.000 2.128 130 D HA -0.007 4.624 4.640 -0.015 0.000 0.213 130 D C 0.446 176.708 176.300 -0.062 0.000 0.983 130 D CA 1.258 55.241 54.000 -0.027 0.000 0.889 130 D CB 0.021 40.805 40.800 -0.026 0.000 1.018 130 D HN 0.698 nan 8.370 nan 0.000 0.448 131 E N -0.694 119.457 120.200 -0.083 0.000 2.232 131 E HA 0.538 4.879 4.350 -0.015 0.000 0.265 131 E C -0.944 175.549 176.600 -0.180 0.000 1.001 131 E CA -0.839 55.485 56.400 -0.127 0.000 0.870 131 E CB 2.899 32.533 29.700 -0.110 0.000 1.175 131 E HN -0.105 nan 8.360 nan 0.000 0.407 132 V N 1.712 121.476 119.914 -0.250 0.000 2.610 132 V HA 0.086 4.197 4.120 -0.015 0.000 0.298 132 V C -0.647 175.290 176.094 -0.262 0.000 1.067 132 V CA -0.836 61.267 62.300 -0.329 0.000 0.894 132 V CB 1.950 33.371 31.823 -0.669 0.000 1.015 132 V HN 0.419 nan 8.190 nan 0.000 0.432 133 V N 5.990 125.810 119.914 -0.156 0.000 2.387 133 V HA 0.138 4.248 4.120 -0.015 0.000 0.260 133 V C 1.498 177.575 176.094 -0.029 0.000 1.054 133 V CA 0.129 62.383 62.300 -0.077 0.000 0.967 133 V CB 0.992 32.799 31.823 -0.026 0.000 1.036 133 V HN 0.843 nan 8.190 nan 0.000 0.481 134 L N 3.677 124.904 121.223 0.006 0.000 2.081 134 L HA -0.179 4.152 4.340 -0.015 0.000 0.212 134 L C 2.049 178.998 176.870 0.132 0.000 1.080 134 L CA 2.042 56.926 54.840 0.074 0.000 0.754 134 L CB -0.231 41.908 42.059 0.132 0.000 0.893 134 L HN 0.679 nan 8.230 nan 0.000 0.433 135 F N 1.156 121.074 119.950 -0.052 0.000 2.046 135 F HA -0.267 4.250 4.527 -0.017 0.000 0.297 135 F C 2.603 178.373 175.800 -0.051 0.000 1.123 135 F CA 1.869 59.805 58.000 -0.105 0.000 1.199 135 F CB -0.263 38.621 39.000 -0.194 0.000 0.972 135 F HN 0.093 nan 8.300 nan 0.000 0.474 136 E N 0.266 120.505 120.200 0.064 0.000 2.070 136 E HA -0.221 4.120 4.350 -0.015 0.000 0.197 136 E C 2.107 178.696 176.600 -0.017 0.000 1.004 136 E CA 1.450 57.842 56.400 -0.013 0.000 0.805 136 E CB -0.645 29.076 29.700 0.035 0.000 0.744 136 E HN 0.470 nan 8.360 nan 0.000 0.451 137 E N 0.535 120.772 120.200 0.063 0.000 2.118 137 E HA -0.143 4.198 4.350 -0.015 0.000 0.195 137 E C 1.920 178.599 176.600 0.131 0.000 0.992 137 E CA 1.157 57.659 56.400 0.169 0.000 0.804 137 E CB -0.264 29.649 29.700 0.356 0.000 0.741 137 E HN 0.269 nan 8.360 nan 0.000 0.458 138 A N 1.191 124.078 122.820 0.110 0.000 1.898 138 A HA -0.139 4.172 4.320 -0.015 0.000 0.214 138 A C 2.062 179.573 177.584 -0.122 0.000 1.183 138 A CA 1.292 53.361 52.037 0.053 0.000 0.622 138 A CB -0.266 18.803 19.000 0.115 0.000 0.824 138 A HN 0.120 nan 8.150 nan 0.000 0.444 139 K N -0.014 120.246 120.400 -0.234 0.000 2.052 139 K HA -0.244 4.067 4.320 -0.015 0.000 0.215 139 K C 2.022 178.562 176.600 -0.100 0.000 1.053 139 K CA 2.109 58.261 56.287 -0.226 0.000 0.934 139 K CB -0.254 32.084 32.500 -0.269 0.000 0.717 139 K HN 0.628 nan 8.250 nan 0.000 0.450 140 E N 0.493 120.643 120.200 -0.083 0.000 2.028 140 E HA -0.147 4.194 4.350 -0.015 0.000 0.191 140 E C 2.157 178.700 176.600 -0.095 0.000 0.988 140 E CA 1.114 57.479 56.400 -0.059 0.000 0.799 140 E CB -0.120 29.553 29.700 -0.044 0.000 0.755 140 E HN 0.271 nan 8.360 nan 0.000 0.447 141 I N 1.079 121.545 120.570 -0.174 0.000 2.264 141 I HA -0.271 3.890 4.170 -0.015 0.000 0.248 141 I C 2.271 178.244 176.117 -0.241 0.000 1.111 141 I CA 0.601 61.721 61.300 -0.299 0.000 1.382 141 I CB -0.202 37.428 38.000 -0.617 0.000 1.060 141 I HN 0.167 nan 8.210 nan 0.000 0.418 142 L N 0.277 121.393 121.223 -0.178 0.000 2.005 142 L HA -0.238 4.092 4.340 -0.015 0.000 0.207 142 L C 2.768 179.616 176.870 -0.036 0.000 1.072 142 L CA 1.721 56.496 54.840 -0.109 0.000 0.744 142 L CB -1.448 40.568 42.059 -0.073 0.000 0.895 142 L HN 0.449 nan 8.230 nan 0.000 0.433 143 C N -0.070 119.236 119.300 0.010 0.000 2.425 143 C HA -0.163 4.288 4.460 -0.015 0.000 0.277 143 C C 3.092 178.156 174.990 0.125 0.000 1.280 143 C CA 0.636 59.725 59.018 0.118 0.000 1.744 143 C CB -0.650 27.203 27.740 0.188 0.000 1.989 143 C HN 0.436 nan 8.230 nan 0.000 0.491 144 R N 0.051 120.580 120.500 0.047 0.000 2.070 144 R HA -0.089 4.242 4.340 -0.015 0.000 0.233 144 R C 2.177 178.530 176.300 0.089 0.000 1.137 144 R CA 2.063 58.190 56.100 0.045 0.000 0.945 144 R CB -0.535 29.738 30.300 -0.045 0.000 0.845 144 R HN 0.493 nan 8.270 nan 0.000 0.430 145 V N 1.092 121.027 119.914 0.035 0.000 2.407 145 V HA -0.230 3.881 4.120 -0.015 0.000 0.248 145 V C 2.487 178.703 176.094 0.204 0.000 1.055 145 V CA 1.771 64.131 62.300 0.099 0.000 1.049 145 V CB -0.675 31.131 31.823 -0.028 0.000 0.662 145 V HN 0.474 nan 8.190 nan 0.000 0.455 146 A N -0.548 122.359 122.820 0.145 0.000 1.859 146 A HA -0.299 4.011 4.320 -0.015 0.000 0.217 146 A C 2.402 180.198 177.584 0.353 0.000 1.198 146 A CA 2.515 54.681 52.037 0.215 0.000 0.629 146 A CB -1.295 17.764 19.000 0.098 0.000 0.830 146 A HN 0.593 nan 8.150 nan 0.000 0.446 147 C N -2.447 117.025 119.300 0.287 0.000 2.432 147 C HA -0.094 4.356 4.460 -0.015 0.000 0.277 147 C C 2.530 177.668 174.990 0.247 0.000 1.249 147 C CA 0.980 60.157 59.018 0.265 0.000 1.725 147 C CB -1.664 26.263 27.740 0.312 0.000 2.028 147 C HN 0.696 nan 8.230 nan 0.000 0.477 148 Y N 0.545 120.932 120.300 0.145 0.000 2.081 148 Y HA -0.276 4.264 4.550 -0.015 0.000 0.280 148 Y C 2.416 178.386 175.900 0.117 0.000 1.163 148 Y CA 1.979 60.144 58.100 0.108 0.000 1.135 148 Y CB -0.934 37.583 38.460 0.094 0.000 0.970 148 Y HN 0.574 nan 8.280 nan 0.000 0.498 149 W N 0.819 122.081 121.300 -0.064 0.000 2.392 149 W HA -0.102 4.548 4.660 -0.016 0.000 0.279 149 W C 2.030 178.474 176.519 -0.124 0.000 1.225 149 W CA 2.254 59.512 57.345 -0.145 0.000 1.233 149 W CB -0.435 29.008 29.460 -0.028 0.000 1.122 149 W HN 0.115 nan 8.180 nan 0.000 0.561 150 A N 0.332 122.961 122.820 -0.319 0.000 2.169 150 A HA 0.336 4.647 4.320 -0.015 0.000 0.212 150 A C 1.877 179.226 177.584 -0.392 0.000 1.153 150 A CA 1.096 52.777 52.037 -0.593 0.000 0.756 150 A CB -1.094 17.783 19.000 -0.204 0.000 0.813 150 A HN 0.973 nan 8.150 nan 0.000 0.471 151 G N -1.391 107.244 108.800 -0.274 0.000 2.137 151 G HA2 -0.163 3.788 3.960 -0.015 0.000 0.237 151 G HA3 -0.163 3.788 3.960 -0.015 0.000 0.237 151 G C -0.004 174.843 174.900 -0.089 0.000 1.002 151 G CA 0.150 45.133 45.100 -0.194 0.000 0.702 151 G HN 0.825 nan 8.290 nan 0.000 0.515 152 V N 1.218 121.110 119.914 -0.036 0.000 2.370 152 V HA 0.418 4.529 4.120 -0.015 0.000 0.279 152 V C -1.595 174.566 176.094 0.112 0.000 1.029 152 V CA -1.746 60.554 62.300 0.000 0.000 0.870 152 V CB 1.640 33.443 31.823 -0.032 0.000 0.984 152 V HN 0.121 nan 8.190 nan 0.000 0.451 153 P HA 0.176 nan 4.420 nan 0.000 0.262 153 P C -0.916 176.541 177.300 0.262 0.000 1.199 153 P CA 0.070 63.270 63.100 0.167 0.000 0.763 153 P CB 0.370 32.149 31.700 0.132 0.000 0.790 154 L N 3.986 125.339 121.223 0.216 0.000 2.476 154 L HA 0.388 4.719 4.340 -0.015 0.000 0.269 154 L C -0.395 176.535 176.870 0.099 0.000 0.965 154 L CA -0.558 54.404 54.840 0.203 0.000 0.845 154 L CB 1.452 43.652 42.059 0.235 0.000 1.259 154 L HN 0.156 nan 8.230 nan 0.000 0.403 155 K N 2.259 122.691 120.400 0.053 0.000 2.117 155 K HA 0.226 4.537 4.320 -0.015 0.000 0.240 155 K C 0.276 176.870 176.600 -0.010 0.000 1.031 155 K CA -0.403 55.893 56.287 0.014 0.000 0.909 155 K CB 0.929 33.427 32.500 -0.003 0.000 1.097 155 K HN 0.577 nan 8.250 nan 0.000 0.492 156 E N 0.403 120.591 120.200 -0.019 0.000 2.170 156 E HA -0.103 4.238 4.350 -0.015 0.000 0.191 156 E C 1.540 178.118 176.600 -0.037 0.000 0.981 156 E CA 1.544 57.928 56.400 -0.028 0.000 0.830 156 E CB -0.062 29.622 29.700 -0.026 0.000 0.775 156 E HN 0.733 nan 8.360 nan 0.000 0.470 157 T N -2.334 112.196 114.554 -0.040 0.000 3.055 157 T HA 0.052 4.393 4.350 -0.015 0.000 0.265 157 T C 1.632 176.286 174.700 -0.076 0.000 1.111 157 T CA 0.788 62.858 62.100 -0.050 0.000 1.118 157 T CB -0.010 68.831 68.868 -0.045 0.000 0.909 157 T HN 0.101 nan 8.240 nan 0.000 0.501 158 E N 0.714 120.860 120.200 -0.089 0.000 2.042 158 E HA 0.009 4.349 4.350 -0.015 0.000 0.189 158 E C 2.283 178.798 176.600 -0.141 0.000 0.974 158 E CA 0.698 57.008 56.400 -0.151 0.000 0.806 158 E CB -0.199 29.395 29.700 -0.176 0.000 0.769 158 E HN 0.267 nan 8.360 nan 0.000 0.451 159 V N 1.940 121.805 119.914 -0.082 0.000 2.277 159 V HA -0.439 3.671 4.120 -0.015 0.000 0.255 159 V C 2.144 178.201 176.094 -0.061 0.000 1.059 159 V CA 2.640 64.910 62.300 -0.049 0.000 1.096 159 V CB -0.825 30.979 31.823 -0.032 0.000 0.741 159 V HN 0.207 nan 8.190 nan 0.000 0.476 160 K N 0.523 120.886 120.400 -0.060 0.000 2.020 160 K HA -0.232 4.078 4.320 -0.015 0.000 0.212 160 K C 2.156 178.708 176.600 -0.080 0.000 1.050 160 K CA 2.158 58.412 56.287 -0.055 0.000 0.929 160 K CB -0.608 31.865 32.500 -0.046 0.000 0.714 160 K HN 0.904 nan 8.250 nan 0.000 0.443 161 E N 0.314 120.444 120.200 -0.116 0.000 2.110 161 E HA -0.190 4.151 4.350 -0.015 0.000 0.193 161 E C 1.831 178.297 176.600 -0.222 0.000 0.988 161 E CA 0.819 57.129 56.400 -0.151 0.000 0.804 161 E CB -0.059 29.539 29.700 -0.169 0.000 0.745 161 E HN 0.017 nan 8.360 nan 0.000 0.458 162 R N 0.831 121.160 120.500 -0.285 0.000 2.075 162 R HA 0.063 4.394 4.340 -0.015 0.000 0.232 162 R C 2.355 178.500 176.300 -0.258 0.000 1.126 162 R CA 1.440 57.287 56.100 -0.422 0.000 0.963 162 R CB -0.999 29.025 30.300 -0.459 0.000 0.858 162 R HN 0.383 nan 8.270 nan 0.000 0.435 163 A N 1.044 123.839 122.820 -0.042 0.000 2.119 163 A HA -0.093 4.218 4.320 -0.015 0.000 0.217 163 A C 1.399 179.024 177.584 0.068 0.000 1.153 163 A CA 1.249 53.356 52.037 0.118 0.000 0.692 163 A CB -0.144 18.901 19.000 0.075 0.000 0.799 163 A HN 0.106 nan 8.150 nan 0.000 0.458 164 D N 0.194 120.582 120.400 -0.019 0.000 2.162 164 D HA -0.069 4.562 4.640 -0.015 0.000 0.203 164 D C 1.102 177.407 176.300 0.008 0.000 0.967 164 D CA 1.039 55.039 54.000 0.001 0.000 0.840 164 D CB -0.210 40.573 40.800 -0.028 0.000 0.972 164 D HN 0.323 nan 8.370 nan 0.000 0.482 165 D N -0.314 120.036 120.400 -0.082 0.000 2.144 165 D HA -0.096 4.535 4.640 -0.015 0.000 0.200 165 D C 1.845 178.162 176.300 0.028 0.000 0.978 165 D CA 0.469 54.419 54.000 -0.085 0.000 0.833 165 D CB -0.285 40.386 40.800 -0.216 0.000 0.961 165 D HN 0.150 nan 8.370 nan 0.000 0.470 166 F N 0.776 120.779 119.950 0.089 0.000 2.102 166 F HA -0.101 4.419 4.527 -0.012 0.000 0.298 166 F C 2.286 178.163 175.800 0.129 0.000 1.105 166 F CA 0.449 58.519 58.000 0.116 0.000 1.239 166 F CB -0.538 38.535 39.000 0.122 0.000 0.991 166 F HN -0.031 nan 8.300 nan 0.000 0.474 167 I N -0.204 120.557 120.570 0.318 0.000 2.493 167 I HA -0.204 3.957 4.170 -0.015 0.000 0.254 167 I C 1.755 178.023 176.117 0.250 0.000 1.160 167 I CA 1.220 62.698 61.300 0.298 0.000 1.445 167 I CB -1.182 36.962 38.000 0.239 0.000 1.086 167 I HN 0.080 nan 8.210 nan 0.000 0.433 168 D N 0.215 120.719 120.400 0.174 0.000 2.224 168 D HA -0.066 4.565 4.640 -0.015 0.000 0.205 168 D C 2.378 178.742 176.300 0.107 0.000 0.965 168 D CA 0.804 54.876 54.000 0.120 0.000 0.852 168 D CB 0.073 40.916 40.800 0.072 0.000 0.947 168 D HN 0.234 nan 8.370 nan 0.000 0.494 169 M N -0.411 119.270 119.600 0.134 0.000 2.123 169 M HA -0.114 4.357 4.480 -0.015 0.000 0.263 169 M C 2.169 178.542 176.300 0.122 0.000 1.069 169 M CA 0.787 56.153 55.300 0.109 0.000 1.133 169 M CB 0.017 32.705 32.600 0.146 0.000 1.356 169 M HN -0.104 nan 8.290 nan 0.000 0.415 170 V N 0.292 120.318 119.914 0.185 0.000 2.237 170 V HA -0.291 3.819 4.120 -0.015 0.000 0.245 170 V C 1.474 177.637 176.094 0.115 0.000 1.046 170 V CA 2.198 64.635 62.300 0.228 0.000 1.007 170 V CB -0.729 31.277 31.823 0.306 0.000 0.638 170 V HN 0.423 nan 8.190 nan 0.000 0.445 171 D N -0.514 119.963 120.400 0.128 0.000 2.400 171 D HA 0.023 4.654 4.640 -0.015 0.000 0.242 171 D C 1.304 177.526 176.300 -0.130 0.000 1.077 171 D CA 0.822 54.820 54.000 -0.003 0.000 0.943 171 D CB -0.022 40.861 40.800 0.138 0.000 0.882 171 D HN 0.442 nan 8.370 nan 0.000 0.529 172 A N -0.861 121.900 122.820 -0.099 0.000 2.419 172 A HA 0.114 4.425 4.320 -0.015 0.000 0.233 172 A C 1.400 178.997 177.584 0.022 0.000 1.217 172 A CA -0.315 51.709 52.037 -0.022 0.000 0.944 172 A CB -0.552 18.476 19.000 0.047 0.000 1.025 172 A HN 0.346 nan 8.150 nan 0.000 0.524 173 F N -0.064 119.894 119.950 0.014 0.000 2.202 173 F HA 0.182 4.700 4.527 -0.014 0.000 0.301 173 F C 1.114 176.880 175.800 -0.057 0.000 1.082 173 F CA 0.710 58.682 58.000 -0.046 0.000 1.313 173 F CB -0.783 38.130 39.000 -0.145 0.000 1.024 173 F HN 0.090 nan 8.300 nan 0.000 0.495 174 G N 0.152 108.903 108.800 -0.083 0.000 4.876 174 G HA2 0.675 4.626 3.960 -0.015 0.000 0.304 174 G HA3 0.675 4.626 3.960 -0.015 0.000 0.304 174 G C -0.864 173.958 174.900 -0.131 0.000 1.396 174 G CA 0.102 45.204 45.100 0.003 0.000 0.978 174 G HN 0.677 nan 8.290 nan 0.000 0.565 175 A N -0.120 122.630 122.820 -0.115 0.000 2.599 175 A HA 0.871 5.182 4.320 -0.015 0.000 0.290 175 A C -1.471 176.060 177.584 -0.088 0.000 1.101 175 A CA -0.558 51.425 52.037 -0.088 0.000 0.674 175 A CB 1.483 20.445 19.000 -0.063 0.000 1.277 175 A HN 0.743 nan 8.150 nan 0.000 0.419 176 V N 0.145 120.040 119.914 -0.031 0.000 2.864 176 V HA 0.864 4.974 4.120 -0.015 0.000 0.314 176 V C 1.004 177.161 176.094 0.105 0.000 1.073 176 V CA 0.564 62.866 62.300 0.003 0.000 0.956 176 V CB 0.903 32.715 31.823 -0.018 0.000 1.023 176 V HN 2.720 nan 8.190 nan 0.000 0.435 177 G N 4.180 113.102 108.800 0.202 0.000 2.488 177 G HA2 -0.144 3.807 3.960 -0.015 0.000 0.237 177 G HA3 -0.144 3.807 3.960 -0.015 0.000 0.237 177 G C -1.994 173.101 174.900 0.324 0.000 1.209 177 G CA 0.126 45.372 45.100 0.244 0.000 0.929 177 G HN 0.595 nan 8.290 nan 0.000 0.578 178 P HA -0.094 nan 4.420 nan 0.000 0.213 178 P C 1.860 179.266 177.300 0.176 0.000 1.170 178 P CA 2.114 65.306 63.100 0.154 0.000 0.902 178 P CB -0.166 31.572 31.700 0.063 0.000 0.789 179 R N -1.727 118.846 120.500 0.123 0.000 2.226 179 R HA -0.249 4.081 4.340 -0.015 0.000 0.246 179 R C 2.316 178.692 176.300 0.127 0.000 1.161 179 R CA 1.601 57.756 56.100 0.092 0.000 0.997 179 R CB -0.643 29.684 30.300 0.045 0.000 0.870 179 R HN 0.306 nan 8.270 nan 0.000 0.465 180 H N -1.796 117.317 119.070 0.070 0.000 2.388 180 H HA -0.001 4.547 4.556 -0.014 0.000 0.304 180 H C 1.345 176.694 175.328 0.036 0.000 1.049 180 H CA 1.488 57.548 56.048 0.019 0.000 1.371 180 H CB -0.434 29.318 29.762 -0.016 0.000 1.436 180 H HN 0.178 nan 8.280 nan 0.000 0.544 181 W N 2.072 123.303 121.300 -0.115 0.000 2.335 181 W HA -0.138 4.515 4.660 -0.012 0.000 0.311 181 W C 2.298 178.741 176.519 -0.127 0.000 1.213 181 W CA 1.710 58.961 57.345 -0.157 0.000 1.274 181 W CB -0.005 29.424 29.460 -0.052 0.000 1.148 181 W HN 0.169 nan 8.180 nan 0.000 0.498 182 K N -0.899 119.608 120.400 0.177 0.000 2.173 182 K HA -0.175 4.136 4.320 -0.015 0.000 0.207 182 K C 2.090 178.713 176.600 0.038 0.000 1.046 182 K CA 1.424 57.770 56.287 0.099 0.000 0.929 182 K CB -0.848 31.697 32.500 0.076 0.000 0.720 182 K HN 0.361 nan 8.250 nan 0.000 0.453 183 G N 0.439 109.224 108.800 -0.025 0.000 2.595 183 G HA2 -0.103 3.847 3.960 -0.015 0.000 0.213 183 G HA3 -0.103 3.847 3.960 -0.015 0.000 0.213 183 G C 1.466 176.295 174.900 -0.119 0.000 1.141 183 G CA -0.269 44.801 45.100 -0.049 0.000 0.806 183 G HN 0.065 nan 8.290 nan 0.000 0.530 184 R N 0.069 120.414 120.500 -0.259 0.000 2.235 184 R HA 0.112 4.443 4.340 -0.015 0.000 0.213 184 R C 2.354 178.577 176.300 -0.128 0.000 1.059 184 R CA 0.578 56.487 56.100 -0.318 0.000 0.997 184 R CB -0.012 29.887 30.300 -0.669 0.000 0.884 184 R HN 0.237 nan 8.270 nan 0.000 0.462 185 R N -0.747 119.741 120.500 -0.020 0.000 2.146 185 R HA 0.185 4.516 4.340 -0.015 0.000 0.206 185 R C 2.126 178.440 176.300 0.024 0.000 1.049 185 R CA 0.875 57.004 56.100 0.049 0.000 1.029 185 R CB -0.144 30.230 30.300 0.124 0.000 0.949 185 R HN 0.084 nan 8.270 nan 0.000 0.471 186 A N 1.167 123.994 122.820 0.012 0.000 1.858 186 A HA -0.212 4.098 4.320 -0.015 0.000 0.216 186 A C 2.040 179.632 177.584 0.014 0.000 1.190 186 A CA 1.660 53.697 52.037 0.001 0.000 0.617 186 A CB -0.523 18.479 19.000 0.003 0.000 0.827 186 A HN 0.243 nan 8.150 nan 0.000 0.443 187 R N 0.031 120.547 120.500 0.027 0.000 2.136 187 R HA -0.187 4.144 4.340 -0.015 0.000 0.242 187 R C -0.984 175.348 176.300 0.055 0.000 1.131 187 R CA 2.506 58.637 56.100 0.051 0.000 0.937 187 R CB -1.435 28.886 30.300 0.036 0.000 0.863 187 R HN 0.374 nan 8.270 nan 0.000 0.435 188 P HA -0.135 nan 4.420 nan 0.000 0.223 188 P C 0.537 177.870 177.300 0.055 0.000 1.144 188 P CA 1.330 64.456 63.100 0.043 0.000 0.783 188 P CB -0.041 31.678 31.700 0.031 0.000 0.771 189 R N -0.686 119.844 120.500 0.049 0.000 2.052 189 R HA 0.085 4.416 4.340 -0.015 0.000 0.224 189 R C 2.279 178.652 176.300 0.122 0.000 1.149 189 R CA 1.307 57.438 56.100 0.052 0.000 0.962 189 R CB -1.075 29.223 30.300 -0.002 0.000 0.856 189 R HN 0.095 nan 8.270 nan 0.000 0.433 190 A N 1.466 124.358 122.820 0.120 0.000 1.883 190 A HA -0.236 4.075 4.320 -0.015 0.000 0.217 190 A C 1.960 179.690 177.584 0.243 0.000 1.186 190 A CA 1.664 53.861 52.037 0.266 0.000 0.624 190 A CB -0.510 18.573 19.000 0.139 0.000 0.822 190 A HN 0.364 nan 8.150 nan 0.000 0.444 191 E N -0.907 119.380 120.200 0.145 0.000 2.058 191 E HA -0.238 4.103 4.350 -0.015 0.000 0.194 191 E C 2.136 178.781 176.600 0.074 0.000 0.997 191 E CA 1.358 57.813 56.400 0.091 0.000 0.801 191 E CB -0.133 29.612 29.700 0.075 0.000 0.746 191 E HN 0.804 nan 8.360 nan 0.000 0.450 192 E N 0.018 120.278 120.200 0.100 0.000 2.051 192 E HA -0.214 4.127 4.350 -0.015 0.000 0.192 192 E C 1.773 178.455 176.600 0.136 0.000 0.991 192 E CA 1.209 57.665 56.400 0.093 0.000 0.799 192 E CB -0.158 29.596 29.700 0.090 0.000 0.748 192 E HN 0.286 nan 8.360 nan 0.000 0.449 193 W N 1.772 123.064 121.300 -0.014 0.000 2.282 193 W HA -0.242 4.413 4.660 -0.009 0.000 0.325 193 W C 1.889 178.406 176.519 -0.003 0.000 1.211 193 W CA 1.379 58.715 57.345 -0.015 0.000 1.209 193 W CB -0.938 28.501 29.460 -0.035 0.000 1.185 193 W HN 0.039 nan 8.180 nan 0.000 0.454 194 I N 1.298 121.516 120.570 -0.588 0.000 2.236 194 I HA -0.334 3.827 4.170 -0.015 0.000 0.249 194 I C 2.411 178.334 176.117 -0.325 0.000 1.102 194 I CA 2.405 63.273 61.300 -0.719 0.000 1.365 194 I CB -1.675 35.989 38.000 -0.559 0.000 1.051 194 I HN 0.367 nan 8.210 nan 0.000 0.420 195 E N 1.064 121.165 120.200 -0.165 0.000 2.049 195 E HA -0.214 4.127 4.350 -0.015 0.000 0.198 195 E C 2.316 178.856 176.600 -0.099 0.000 1.007 195 E CA 2.168 58.504 56.400 -0.106 0.000 0.809 195 E CB 0.071 29.745 29.700 -0.044 0.000 0.749 195 E HN 0.269 nan 8.360 nan 0.000 0.450 196 V N 1.466 121.343 119.914 -0.061 0.000 2.313 196 V HA -0.369 3.741 4.120 -0.015 0.000 0.253 196 V C 2.515 178.570 176.094 -0.064 0.000 1.070 196 V CA 2.364 64.643 62.300 -0.036 0.000 1.057 196 V CB -0.609 31.223 31.823 0.015 0.000 0.653 196 V HN 0.393 nan 8.190 nan 0.000 0.450 197 M N -0.942 118.590 119.600 -0.113 0.000 2.065 197 M HA -0.182 4.289 4.480 -0.015 0.000 0.259 197 M C 2.238 178.460 176.300 -0.130 0.000 1.069 197 M CA 1.894 57.120 55.300 -0.122 0.000 1.110 197 M CB -0.627 31.857 32.600 -0.193 0.000 1.328 197 M HN 0.230 nan 8.290 nan 0.000 0.405 198 I N 0.810 121.279 120.570 -0.168 0.000 2.145 198 I HA -0.288 3.873 4.170 -0.015 0.000 0.244 198 I C 2.245 178.260 176.117 -0.171 0.000 1.075 198 I CA 1.916 63.094 61.300 -0.204 0.000 1.332 198 I CB -1.459 36.422 38.000 -0.199 0.000 1.033 198 I HN 0.431 nan 8.210 nan 0.000 0.410 199 E N 0.596 120.729 120.200 -0.111 0.000 2.051 199 E HA -0.235 4.106 4.350 -0.015 0.000 0.192 199 E C 1.666 178.236 176.600 -0.051 0.000 0.991 199 E CA 1.461 57.817 56.400 -0.074 0.000 0.799 199 E CB -0.177 29.496 29.700 -0.045 0.000 0.748 199 E HN 0.469 nan 8.360 nan 0.000 0.449 200 D N 0.179 120.554 120.400 -0.041 0.000 2.310 200 D HA -0.064 4.566 4.640 -0.015 0.000 0.212 200 D C 1.602 177.901 176.300 -0.001 0.000 0.965 200 D CA 0.889 54.881 54.000 -0.014 0.000 0.879 200 D CB -0.066 40.730 40.800 -0.007 0.000 0.921 200 D HN 0.182 nan 8.370 nan 0.000 0.510 201 A N 0.409 123.206 122.820 -0.038 0.000 1.930 201 A HA -0.051 4.260 4.320 -0.015 0.000 0.215 201 A C 2.027 179.673 177.584 0.103 0.000 1.176 201 A CA 0.630 52.669 52.037 0.003 0.000 0.632 201 A CB -0.159 18.759 19.000 -0.137 0.000 0.819 201 A HN 0.073 nan 8.150 nan 0.000 0.445 202 R N -0.514 119.978 120.500 -0.013 0.000 2.323 202 R HA 0.159 4.489 4.340 -0.015 0.000 0.198 202 R C 1.515 177.882 176.300 0.112 0.000 0.988 202 R CA 0.650 56.808 56.100 0.096 0.000 1.041 202 R CB -0.107 30.173 30.300 -0.033 0.000 0.926 202 R HN 0.470 nan 8.270 nan 0.000 0.476 203 A N -0.464 122.400 122.820 0.072 0.000 2.343 203 A HA 0.340 4.651 4.320 -0.015 0.000 0.223 203 A C 1.452 179.071 177.584 0.059 0.000 1.214 203 A CA 0.498 52.567 52.037 0.053 0.000 0.900 203 A CB 0.403 19.420 19.000 0.029 0.000 0.942 203 A HN 0.323 nan 8.150 nan 0.000 0.507 204 G N -0.340 108.511 108.800 0.085 0.000 2.205 204 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.261 204 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.261 204 G C 0.863 175.794 174.900 0.050 0.000 0.980 204 G CA 0.544 45.688 45.100 0.073 0.000 0.632 204 G HN 0.478 nan 8.290 nan 0.000 0.533 205 L N -0.676 120.571 121.223 0.041 0.000 2.549 205 L HA 0.306 4.636 4.340 -0.015 0.000 0.229 205 L C 0.959 177.847 176.870 0.030 0.000 1.158 205 L CA 0.638 55.495 54.840 0.029 0.000 0.842 205 L CB 0.030 42.103 42.059 0.023 0.000 0.952 205 L HN 0.349 nan 8.230 nan 0.000 0.452 206 L N -0.162 121.084 121.223 0.038 0.000 2.439 206 L HA 0.382 4.713 4.340 -0.015 0.000 0.270 206 L C -0.204 176.695 176.870 0.049 0.000 0.972 206 L CA -0.773 54.088 54.840 0.035 0.000 0.836 206 L CB 1.251 43.322 42.059 0.020 0.000 1.255 206 L HN -0.229 nan 8.230 nan 0.000 0.404 207 K N 2.621 123.043 120.400 0.037 0.000 2.484 207 K HA 0.442 4.753 4.320 -0.015 0.000 0.280 207 K C -0.264 176.360 176.600 0.040 0.000 1.013 207 K CA 0.835 57.142 56.287 0.033 0.000 1.029 207 K CB 0.307 32.817 32.500 0.017 0.000 0.902 207 K HN 0.832 nan 8.250 nan 0.000 0.481 208 T N -0.168 114.420 114.554 0.057 0.000 2.864 208 T HA 0.684 5.025 4.350 -0.015 0.000 0.289 208 T C -0.767 173.911 174.700 -0.036 0.000 1.082 208 T CA -0.970 61.175 62.100 0.075 0.000 1.009 208 T CB 1.705 70.751 68.868 0.296 0.000 1.234 208 T HN 0.371 nan 8.240 nan 0.000 0.526 209 T N 1.313 115.797 114.554 -0.116 0.000 3.071 209 T HA 0.536 4.877 4.350 -0.015 0.000 0.311 209 T C -0.102 174.351 174.700 -0.413 0.000 1.042 209 T CA -0.659 61.283 62.100 -0.263 0.000 1.028 209 T CB 1.615 70.373 68.868 -0.184 0.000 1.068 209 T HN 0.762 nan 8.240 nan 0.000 0.451 210 S N 1.198 116.497 115.700 -0.667 0.000 2.563 210 S HA 0.384 4.844 4.470 -0.015 0.000 0.269 210 S C 1.726 176.233 174.600 -0.156 0.000 1.364 210 S CA 0.994 58.871 58.200 -0.537 0.000 1.010 210 S CB 0.007 62.991 63.200 -0.360 0.000 0.877 210 S HN 1.371 nan 8.310 nan 0.000 0.549 211 G N 0.429 109.230 108.800 0.002 0.000 2.353 211 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.258 211 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.258 211 G C 0.375 175.256 174.900 -0.031 0.000 1.013 211 G CA 0.869 45.987 45.100 0.031 0.000 0.622 211 G HN 1.244 nan 8.290 nan 0.000 0.535 212 T N -1.385 113.087 114.554 -0.137 0.000 2.918 212 T HA 0.678 5.019 4.350 -0.015 0.000 0.302 212 T C 1.673 176.169 174.700 -0.341 0.000 1.045 212 T CA 0.516 62.410 62.100 -0.344 0.000 1.114 212 T CB 1.738 70.416 68.868 -0.317 0.000 0.965 212 T HN 1.486 nan 8.240 nan 0.000 0.540 213 A N 2.895 125.360 122.820 -0.592 0.000 1.986 213 A HA -0.027 4.284 4.320 -0.015 0.000 0.220 213 A C 2.185 179.594 177.584 -0.293 0.000 1.171 213 A CA 1.262 53.036 52.037 -0.438 0.000 0.640 213 A CB -0.841 17.862 19.000 -0.494 0.000 0.811 213 A HN 0.894 nan 8.150 nan 0.000 0.451 214 L N -1.266 119.799 121.223 -0.264 0.000 2.072 214 L HA -0.156 4.175 4.340 -0.015 0.000 0.205 214 L C 2.429 179.225 176.870 -0.122 0.000 1.079 214 L CA 2.712 57.438 54.840 -0.191 0.000 0.752 214 L CB -0.792 41.168 42.059 -0.166 0.000 0.906 214 L HN 0.686 nan 8.230 nan 0.000 0.436 215 H N 0.045 119.043 119.070 -0.120 0.000 2.357 215 H HA -0.135 4.412 4.556 -0.016 0.000 0.301 215 H C 2.076 177.454 175.328 0.083 0.000 1.082 215 H CA 1.848 57.926 56.048 0.049 0.000 1.342 215 H CB 0.315 30.106 29.762 0.049 0.000 1.389 215 H HN 0.252 nan 8.280 nan 0.000 0.511 216 E N -0.111 120.074 120.200 -0.025 0.000 2.106 216 E HA -0.122 4.219 4.350 -0.015 0.000 0.192 216 E C 2.235 178.737 176.600 -0.163 0.000 0.984 216 E CA 0.780 57.133 56.400 -0.078 0.000 0.806 216 E CB -0.287 29.361 29.700 -0.088 0.000 0.750 216 E HN 0.475 nan 8.360 nan 0.000 0.458 217 M N 0.699 120.152 119.600 -0.244 0.000 2.086 217 M HA -0.074 4.396 4.480 -0.015 0.000 0.261 217 M C 2.169 178.305 176.300 -0.273 0.000 1.067 217 M CA 1.668 56.798 55.300 -0.284 0.000 1.116 217 M CB -0.608 31.819 32.600 -0.290 0.000 1.348 217 M HN 0.123 nan 8.290 nan 0.000 0.407 218 A N -1.069 121.506 122.820 -0.407 0.000 1.933 218 A HA -0.109 4.202 4.320 -0.015 0.000 0.218 218 A C 1.262 178.394 177.584 -0.752 0.000 1.175 218 A CA 1.438 53.081 52.037 -0.657 0.000 0.628 218 A CB -0.862 17.544 19.000 -0.989 0.000 0.814 218 A HN 0.487 nan 8.150 nan 0.000 0.444 219 F N -0.874 118.958 119.950 -0.196 0.000 2.750 219 F HA 0.256 4.774 4.527 -0.015 0.000 0.297 219 F C 0.542 176.283 175.800 -0.098 0.000 1.138 219 F CA -1.049 56.844 58.000 -0.177 0.000 1.346 219 F CB -0.664 38.152 39.000 -0.305 0.000 0.965 219 F HN 0.270 nan 8.300 nan 0.000 0.514 220 H N 0.675 119.698 119.070 -0.078 0.000 2.886 220 H HA 0.182 4.729 4.556 -0.015 0.000 0.329 220 H C 0.140 175.464 175.328 -0.006 0.000 1.044 220 H CA 0.182 56.189 56.048 -0.068 0.000 1.456 220 H CB 0.798 30.484 29.762 -0.128 0.000 1.464 220 H HN 0.058 nan 8.280 nan 0.000 0.573 221 T N 5.167 119.470 114.554 -0.418 0.000 2.749 221 T HA 0.262 4.603 4.350 -0.015 0.000 0.287 221 T C -0.271 174.226 174.700 -0.337 0.000 0.970 221 T CA -0.740 61.198 62.100 -0.270 0.000 0.980 221 T CB 0.264 69.068 68.868 -0.106 0.000 0.924 221 T HN 0.744 nan 8.240 nan 0.000 0.456 222 Q N 2.957 122.653 119.800 -0.173 0.000 2.308 222 Q HA 0.306 4.637 4.340 -0.015 0.000 0.207 222 Q C 1.427 177.311 176.000 -0.193 0.000 1.035 222 Q CA -0.822 54.965 55.803 -0.027 0.000 1.008 222 Q CB 0.924 29.667 28.738 0.008 0.000 1.168 222 Q HN 0.704 nan 8.270 nan 0.000 0.565 223 E N 1.110 121.059 120.200 -0.417 0.000 2.068 223 E HA -0.298 4.043 4.350 -0.015 0.000 0.207 223 E C 1.325 177.808 176.600 -0.196 0.000 1.032 223 E CA 2.056 58.208 56.400 -0.414 0.000 0.839 223 E CB -0.185 29.341 29.700 -0.290 0.000 0.758 223 E HN 0.670 nan 8.360 nan 0.000 0.457 224 D N -1.165 119.163 120.400 -0.121 0.000 2.263 224 D HA -0.089 4.542 4.640 -0.015 0.000 0.208 224 D C 1.446 177.707 176.300 -0.066 0.000 0.971 224 D CA 1.314 55.269 54.000 -0.075 0.000 0.867 224 D CB -0.211 40.560 40.800 -0.049 0.000 0.929 224 D HN 0.422 nan 8.370 nan 0.000 0.492 225 G N -0.463 108.292 108.800 -0.075 0.000 2.278 225 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.210 225 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.210 225 G C 0.522 175.394 174.900 -0.046 0.000 1.000 225 G CA 0.269 45.335 45.100 -0.057 0.000 0.635 225 G HN 0.825 nan 8.290 nan 0.000 0.495 226 S N 0.459 116.136 115.700 -0.038 0.000 2.596 226 S HA 0.545 5.006 4.470 -0.015 0.000 0.260 226 S C 0.243 174.826 174.600 -0.029 0.000 1.336 226 S CA 0.686 58.871 58.200 -0.024 0.000 0.993 226 S CB 0.936 64.127 63.200 -0.015 0.000 0.923 226 S HN 1.190 nan 8.310 nan 0.000 0.567 227 Q N 0.278 120.070 119.800 -0.014 0.000 2.301 227 Q HA 0.628 4.958 4.340 -0.015 0.000 0.267 227 Q C -0.702 175.300 176.000 0.003 0.000 1.035 227 Q CA -1.087 54.709 55.803 -0.011 0.000 0.856 227 Q CB 0.884 29.616 28.738 -0.010 0.000 1.337 227 Q HN 0.666 nan 8.270 nan 0.000 0.450 228 L N 1.475 122.714 121.223 0.025 0.000 2.516 228 L HA -0.023 4.308 4.340 -0.015 0.000 0.288 228 L C 0.645 177.508 176.870 -0.012 0.000 1.246 228 L CA 0.077 54.930 54.840 0.023 0.000 0.844 228 L CB 0.034 42.109 42.059 0.027 0.000 1.106 228 L HN 0.766 nan 8.230 nan 0.000 0.509 229 D N 1.365 121.762 120.400 -0.005 0.000 2.417 229 D HA -0.038 4.593 4.640 -0.015 0.000 0.250 229 D C 1.260 177.540 176.300 -0.033 0.000 1.166 229 D CA 0.346 54.337 54.000 -0.015 0.000 0.881 229 D CB 1.261 42.060 40.800 -0.001 0.000 1.164 229 D HN 0.648 nan 8.370 nan 0.000 0.467 230 S N 4.292 119.962 115.700 -0.051 0.000 2.432 230 S HA -0.368 4.093 4.470 -0.015 0.000 0.243 230 S C 1.776 176.341 174.600 -0.059 0.000 1.069 230 S CA 1.589 59.745 58.200 -0.074 0.000 1.047 230 S CB -0.243 62.914 63.200 -0.072 0.000 0.854 230 S HN 0.630 nan 8.310 nan 0.000 0.474 231 R N 0.725 121.206 120.500 -0.031 0.000 2.075 231 R HA 0.216 4.547 4.340 -0.015 0.000 0.226 231 R C 2.247 178.542 176.300 -0.008 0.000 1.114 231 R CA 1.529 57.620 56.100 -0.015 0.000 0.972 231 R CB -0.813 29.488 30.300 0.001 0.000 0.869 231 R HN 0.454 nan 8.270 nan 0.000 0.437 232 M N 0.233 119.830 119.600 -0.004 0.000 2.175 232 M HA 0.150 4.621 4.480 -0.015 0.000 0.264 232 M C 1.869 178.162 176.300 -0.012 0.000 1.063 232 M CA 1.786 57.091 55.300 0.009 0.000 1.119 232 M CB -0.546 32.065 32.600 0.018 0.000 1.377 232 M HN 0.250 nan 8.290 nan 0.000 0.415 233 A N -0.544 122.247 122.820 -0.049 0.000 1.969 233 A HA 0.111 4.422 4.320 -0.015 0.000 0.218 233 A C 2.320 179.843 177.584 -0.101 0.000 1.169 233 A CA 1.802 53.781 52.037 -0.097 0.000 0.635 233 A CB -1.210 17.709 19.000 -0.137 0.000 0.810 233 A HN 0.584 nan 8.150 nan 0.000 0.445 234 A N 0.179 122.953 122.820 -0.077 0.000 1.841 234 A HA -0.041 4.270 4.320 -0.015 0.000 0.214 234 A C 2.059 179.635 177.584 -0.013 0.000 1.195 234 A CA 1.392 53.386 52.037 -0.072 0.000 0.611 234 A CB -0.664 18.300 19.000 -0.059 0.000 0.835 234 A HN 0.444 nan 8.150 nan 0.000 0.443 235 I N -0.100 120.484 120.570 0.023 0.000 2.315 235 I HA -0.248 3.913 4.170 -0.015 0.000 0.251 235 I C 2.189 178.365 176.117 0.098 0.000 1.125 235 I CA 1.293 62.638 61.300 0.076 0.000 1.392 235 I CB -0.245 37.804 38.000 0.081 0.000 1.065 235 I HN 0.334 nan 8.210 nan 0.000 0.424 236 E N -0.007 120.225 120.200 0.053 0.000 2.230 236 E HA -0.105 4.236 4.350 -0.015 0.000 0.192 236 E C 1.990 178.593 176.600 0.005 0.000 0.987 236 E CA 0.649 57.092 56.400 0.070 0.000 0.841 236 E CB -0.070 29.599 29.700 -0.052 0.000 0.783 236 E HN 0.321 nan 8.360 nan 0.000 0.481 237 L N 0.872 122.066 121.223 -0.048 0.000 2.095 237 L HA 0.032 4.363 4.340 -0.015 0.000 0.204 237 L C 2.051 178.934 176.870 0.021 0.000 1.080 237 L CA 1.179 55.975 54.840 -0.073 0.000 0.759 237 L CB -0.423 41.558 42.059 -0.130 0.000 0.914 237 L HN -0.004 nan 8.230 nan 0.000 0.439 238 I N 0.226 120.840 120.570 0.074 0.000 2.530 238 I HA -0.262 3.899 4.170 -0.015 0.000 0.257 238 I C 1.226 177.432 176.117 0.149 0.000 1.179 238 I CA 0.731 62.135 61.300 0.174 0.000 1.440 238 I CB -0.542 37.600 38.000 0.236 0.000 1.087 238 I HN 0.361 nan 8.210 nan 0.000 0.440 239 N N 0.065 118.869 118.700 0.173 0.000 2.521 239 N HA -0.004 4.727 4.740 -0.015 0.000 0.188 239 N C 1.314 176.947 175.510 0.205 0.000 1.146 239 N CA 0.580 53.758 53.050 0.213 0.000 0.893 239 N CB 0.617 39.280 38.487 0.294 0.000 0.975 239 N HN 0.251 nan 8.380 nan 0.000 0.451 240 V N -0.424 119.576 119.914 0.144 0.000 2.948 240 V HA 0.092 4.203 4.120 -0.015 0.000 0.234 240 V C 2.200 178.297 176.094 0.006 0.000 1.205 240 V CA 0.143 62.521 62.300 0.131 0.000 1.234 240 V CB -0.180 31.748 31.823 0.174 0.000 1.020 240 V HN 0.037 nan 8.190 nan 0.000 0.491 241 L N 0.409 121.591 121.223 -0.068 0.000 2.012 241 L HA -0.187 4.143 4.340 -0.015 0.000 0.210 241 L C 2.751 179.183 176.870 -0.730 0.000 1.073 241 L CA 2.124 56.781 54.840 -0.305 0.000 0.748 241 L CB -0.596 41.315 42.059 -0.247 0.000 0.891 241 L HN 0.292 nan 8.230 nan 0.000 0.431 242 R N 0.126 120.186 120.500 -0.733 0.000 2.073 242 R HA -0.155 4.176 4.340 -0.015 0.000 0.234 242 R C -0.315 175.863 176.300 -0.203 0.000 1.134 242 R CA 1.693 57.447 56.100 -0.576 0.000 0.952 242 R CB -1.082 29.198 30.300 -0.032 0.000 0.850 242 R HN 0.259 nan 8.270 nan 0.000 0.433 243 P HA -0.111 nan 4.420 nan 0.000 0.217 243 P C 1.135 178.414 177.300 -0.035 0.000 1.150 243 P CA 1.278 64.356 63.100 -0.037 0.000 0.832 243 P CB -0.039 31.650 31.700 -0.018 0.000 0.787 244 I N -1.393 119.128 120.570 -0.081 0.000 2.361 244 I HA -0.169 3.992 4.170 -0.015 0.000 0.251 244 I C 1.975 178.062 176.117 -0.050 0.000 1.133 244 I CA 1.161 62.415 61.300 -0.076 0.000 1.413 244 I CB -0.437 37.492 38.000 -0.119 0.000 1.073 244 I HN -0.162 nan 8.210 nan 0.000 0.424 245 V N 0.724 120.592 119.914 -0.078 0.000 2.591 245 V HA -0.093 4.018 4.120 -0.015 0.000 0.249 245 V C 2.543 178.673 176.094 0.060 0.000 1.053 245 V CA 1.508 63.794 62.300 -0.024 0.000 1.068 245 V CB -0.506 31.311 31.823 -0.010 0.000 0.689 245 V HN 0.452 nan 8.190 nan 0.000 0.462 246 A N -0.045 122.853 122.820 0.131 0.000 2.119 246 A HA -0.030 4.281 4.320 -0.015 0.000 0.217 246 A C 1.994 179.798 177.584 0.368 0.000 1.153 246 A CA 0.893 53.133 52.037 0.338 0.000 0.692 246 A CB -0.584 18.593 19.000 0.295 0.000 0.799 246 A HN 0.530 nan 8.150 nan 0.000 0.458 247 I N 0.037 120.723 120.570 0.193 0.000 2.953 247 I HA -0.220 3.941 4.170 -0.015 0.000 0.271 247 I C 2.323 178.561 176.117 0.202 0.000 1.286 247 I CA 0.599 62.015 61.300 0.194 0.000 1.449 247 I CB -0.359 37.731 38.000 0.151 0.000 1.086 247 I HN 0.226 nan 8.210 nan 0.000 0.483 248 S N 0.532 116.311 115.700 0.131 0.000 2.377 248 S HA -0.243 4.218 4.470 -0.015 0.000 0.224 248 S C 1.840 176.490 174.600 0.084 0.000 1.042 248 S CA 1.767 59.932 58.200 -0.058 0.000 1.086 248 S CB -0.400 62.455 63.200 -0.576 0.000 0.995 248 S HN 0.374 nan 8.310 nan 0.000 0.428 249 Y N 0.930 121.276 120.300 0.076 0.000 2.002 249 Y HA -0.230 4.311 4.550 -0.015 0.000 0.268 249 Y C 2.323 178.198 175.900 -0.042 0.000 1.177 249 Y CA 1.412 59.442 58.100 -0.117 0.000 1.111 249 Y CB -1.133 36.937 38.460 -0.650 0.000 0.952 249 Y HN 0.190 nan 8.280 nan 0.000 0.491 250 F N -0.815 119.232 119.950 0.160 0.000 2.147 250 F HA -0.257 4.262 4.527 -0.015 0.000 0.301 250 F C 2.159 178.022 175.800 0.104 0.000 1.084 250 F CA 0.970 59.091 58.000 0.202 0.000 1.268 250 F CB -1.368 37.779 39.000 0.244 0.000 1.009 250 F HN 0.074 nan 8.300 nan 0.000 0.486 251 L N -0.814 120.569 121.223 0.267 0.000 2.046 251 L HA -0.179 4.152 4.340 -0.015 0.000 0.208 251 L C 2.505 179.358 176.870 -0.027 0.000 1.077 251 L CA 1.067 55.986 54.840 0.132 0.000 0.747 251 L CB -1.222 40.930 42.059 0.155 0.000 0.896 251 L HN -0.095 nan 8.230 nan 0.000 0.432 252 V N -1.111 118.748 119.914 -0.092 0.000 2.295 252 V HA -0.302 3.809 4.120 -0.015 0.000 0.246 252 V C 2.338 178.163 176.094 -0.449 0.000 1.049 252 V CA 1.693 63.820 62.300 -0.288 0.000 1.024 252 V CB -0.655 30.967 31.823 -0.335 0.000 0.648 252 V HN 0.219 nan 8.190 nan 0.000 0.447 253 F N 0.481 120.231 119.950 -0.332 0.000 2.134 253 F HA -0.164 4.354 4.527 -0.014 0.000 0.299 253 F C 2.859 178.370 175.800 -0.481 0.000 1.097 253 F CA 1.682 59.292 58.000 -0.649 0.000 1.264 253 F CB -1.169 37.336 39.000 -0.825 0.000 1.001 253 F HN 0.117 nan 8.300 nan 0.000 0.479 254 S N -0.305 115.390 115.700 -0.008 0.000 2.400 254 S HA -0.174 4.287 4.470 -0.015 0.000 0.232 254 S C 2.057 176.685 174.600 0.045 0.000 1.025 254 S CA 1.152 59.430 58.200 0.129 0.000 0.993 254 S CB -0.428 62.868 63.200 0.161 0.000 0.808 254 S HN 0.284 nan 8.310 nan 0.000 0.478 255 A N 0.556 123.237 122.820 -0.231 0.000 2.218 255 A HA 0.350 4.661 4.320 -0.015 0.000 0.209 255 A C 1.878 179.080 177.584 -0.636 0.000 1.168 255 A CA 0.176 51.928 52.037 -0.475 0.000 0.804 255 A CB -0.281 18.212 19.000 -0.846 0.000 0.834 255 A HN 0.543 nan 8.150 nan 0.000 0.482 256 L N -1.045 119.945 121.223 -0.388 0.000 2.202 256 L HA 0.130 4.461 4.340 -0.015 0.000 0.205 256 L C 2.369 179.328 176.870 0.147 0.000 1.083 256 L CA 1.830 56.599 54.840 -0.119 0.000 0.790 256 L CB -0.966 40.990 42.059 -0.172 0.000 0.942 256 L HN 0.359 nan 8.230 nan 0.000 0.452 257 A N 0.232 123.100 122.820 0.080 0.000 1.832 257 A HA -0.210 4.101 4.320 -0.015 0.000 0.214 257 A C 2.059 179.829 177.584 0.311 0.000 1.200 257 A CA 1.397 53.430 52.037 -0.006 0.000 0.610 257 A CB -1.074 17.549 19.000 -0.629 0.000 0.842 257 A HN 0.361 nan 8.150 nan 0.000 0.444 258 L N -0.590 120.909 121.223 0.459 0.000 2.357 258 L HA -0.225 4.106 4.340 -0.015 0.000 0.220 258 L C 2.121 179.199 176.870 0.346 0.000 1.123 258 L CA 2.465 57.539 54.840 0.389 0.000 0.782 258 L CB -0.660 41.482 42.059 0.139 0.000 0.910 258 L HN 0.732 nan 8.230 nan 0.000 0.442 259 H N -1.906 117.329 119.070 0.274 0.000 2.406 259 H HA 0.029 4.576 4.556 -0.015 0.000 0.304 259 H C 2.139 177.620 175.328 0.255 0.000 1.042 259 H CA 1.263 57.481 56.048 0.283 0.000 1.360 259 H CB 0.312 30.318 29.762 0.407 0.000 1.448 259 H HN 0.226 nan 8.280 nan 0.000 0.553 260 E N -0.188 120.132 120.200 0.201 0.000 2.072 260 E HA -0.088 4.253 4.350 -0.015 0.000 0.191 260 E C 0.194 176.803 176.600 0.015 0.000 0.985 260 E CA 1.043 57.491 56.400 0.080 0.000 0.801 260 E CB 0.079 29.921 29.700 0.236 0.000 0.750 260 E HN 0.595 nan 8.360 nan 0.000 0.452 261 H N -0.806 118.354 119.070 0.149 0.000 2.508 261 H HA 0.203 4.749 4.556 -0.016 0.000 0.224 261 H C -1.956 173.508 175.328 0.227 0.000 1.723 261 H CA -2.181 54.005 56.048 0.229 0.000 1.251 261 H CB 0.365 30.420 29.762 0.488 0.000 1.627 261 H HN 0.146 nan 8.280 nan 0.000 0.543 262 P HA -0.334 nan 4.420 nan 0.000 0.218 262 P C 1.531 178.906 177.300 0.125 0.000 1.154 262 P CA 1.677 64.846 63.100 0.115 0.000 0.872 262 P CB 0.383 32.094 31.700 0.019 0.000 0.790 263 K N -0.654 119.783 120.400 0.062 0.000 2.023 263 K HA -0.255 4.056 4.320 -0.015 0.000 0.227 263 K C 1.897 178.513 176.600 0.026 0.000 1.054 263 K CA 2.160 58.417 56.287 -0.049 0.000 0.977 263 K CB -2.274 30.077 32.500 -0.248 0.000 0.733 263 K HN 0.228 nan 8.250 nan 0.000 0.451 264 Y N 1.999 122.462 120.300 0.273 0.000 2.446 264 Y HA -0.177 4.364 4.550 -0.015 0.000 0.287 264 Y C 2.636 178.721 175.900 0.307 0.000 1.159 264 Y CA 1.392 59.734 58.100 0.404 0.000 1.297 264 Y CB -0.624 38.217 38.460 0.635 0.000 0.974 264 Y HN 0.212 nan 8.280 nan 0.000 0.557 265 K N 1.010 121.586 120.400 0.294 0.000 2.044 265 K HA -0.260 4.051 4.320 -0.015 0.000 0.210 265 K C 2.026 178.674 176.600 0.079 0.000 1.049 265 K CA 2.036 58.402 56.287 0.131 0.000 0.927 265 K CB -0.258 32.285 32.500 0.071 0.000 0.713 265 K HN 0.247 nan 8.250 nan 0.000 0.443 266 E N -0.463 119.799 120.200 0.104 0.000 2.016 266 E HA -0.158 4.183 4.350 -0.015 0.000 0.190 266 E C 1.752 178.426 176.600 0.124 0.000 0.985 266 E CA 1.625 58.066 56.400 0.069 0.000 0.802 266 E CB -0.859 28.880 29.700 0.066 0.000 0.762 266 E HN 0.419 nan 8.360 nan 0.000 0.448 267 W N 1.272 122.600 121.300 0.047 0.000 2.244 267 W HA -0.326 4.324 4.660 -0.016 0.000 0.336 267 W C 1.892 178.461 176.519 0.084 0.000 1.352 267 W CA 2.885 60.282 57.345 0.087 0.000 1.343 267 W CB -0.887 28.683 29.460 0.184 0.000 1.111 267 W HN 0.220 nan 8.180 nan 0.000 0.481 268 L N -0.274 120.829 121.223 -0.200 0.000 2.056 268 L HA -0.155 4.176 4.340 -0.015 0.000 0.207 268 L C 2.819 179.556 176.870 -0.221 0.000 1.078 268 L CA 1.729 56.304 54.840 -0.441 0.000 0.749 268 L CB -1.035 40.855 42.059 -0.281 0.000 0.901 268 L HN 0.028 nan 8.230 nan 0.000 0.433 269 R N 0.647 121.037 120.500 -0.183 0.000 2.103 269 R HA -0.215 4.116 4.340 -0.015 0.000 0.234 269 R C 2.387 178.633 176.300 -0.089 0.000 1.132 269 R CA 2.358 58.298 56.100 -0.266 0.000 0.925 269 R CB -0.289 29.854 30.300 -0.261 0.000 0.842 269 R HN 0.430 nan 8.270 nan 0.000 0.430 270 S N -0.709 114.946 115.700 -0.074 0.000 2.562 270 S HA 0.106 4.567 4.470 -0.015 0.000 0.221 270 S C 1.385 175.948 174.600 -0.062 0.000 0.975 270 S CA 0.057 58.237 58.200 -0.033 0.000 0.918 270 S CB 0.161 63.359 63.200 -0.003 0.000 0.772 270 S HN 0.532 nan 8.310 nan 0.000 0.531 271 G N 1.936 110.633 108.800 -0.171 0.000 2.751 271 G HA2 0.258 4.209 3.960 -0.015 0.000 0.142 271 G HA3 0.258 4.209 3.960 -0.015 0.000 0.142 271 G C 0.205 175.011 174.900 -0.158 0.000 1.783 271 G CA 0.242 45.175 45.100 -0.277 0.000 1.018 271 G HN 0.573 nan 8.290 nan 0.000 0.474 272 N N -4.203 114.380 118.700 -0.195 0.000 3.687 272 N HA 0.071 4.802 4.740 -0.015 0.000 0.348 272 N C 1.037 176.472 175.510 -0.125 0.000 1.430 272 N CA 0.214 53.196 53.050 -0.113 0.000 0.697 272 N CB 0.444 38.889 38.487 -0.071 0.000 3.045 272 N HN 0.301 nan 8.380 nan 0.000 0.516 273 S N -0.366 115.284 115.700 -0.083 0.000 2.483 273 S HA 0.188 4.649 4.470 -0.015 0.000 0.221 273 S C 1.633 176.205 174.600 -0.047 0.000 1.030 273 S CA 0.371 58.531 58.200 -0.066 0.000 0.925 273 S CB -0.152 63.023 63.200 -0.042 0.000 0.795 273 S HN 0.433 nan 8.310 nan 0.000 0.511 274 R N 0.373 120.853 120.500 -0.033 0.000 2.148 274 R HA 0.015 4.346 4.340 -0.015 0.000 0.223 274 R C 1.580 177.890 176.300 0.017 0.000 1.088 274 R CA 1.264 57.371 56.100 0.012 0.000 0.985 274 R CB -0.001 30.321 30.300 0.036 0.000 0.880 274 R HN 0.294 nan 8.270 nan 0.000 0.451 275 E N -0.081 120.052 120.200 -0.112 0.000 2.107 275 E HA -0.088 4.252 4.350 -0.015 0.000 0.191 275 E C 1.935 178.417 176.600 -0.196 0.000 0.982 275 E CA 0.948 57.154 56.400 -0.324 0.000 0.809 275 E CB 0.043 29.156 29.700 -0.979 0.000 0.756 275 E HN 0.235 nan 8.360 nan 0.000 0.459 276 R N 0.787 121.205 120.500 -0.137 0.000 2.073 276 R HA -0.108 4.223 4.340 -0.015 0.000 0.234 276 R C 2.016 178.353 176.300 0.063 0.000 1.134 276 R CA 1.094 57.178 56.100 -0.028 0.000 0.952 276 R CB -0.408 29.867 30.300 -0.041 0.000 0.850 276 R HN 0.209 nan 8.270 nan 0.000 0.433 277 E N 0.931 121.153 120.200 0.036 0.000 2.086 277 E HA -0.233 4.108 4.350 -0.015 0.000 0.200 277 E C 2.062 178.656 176.600 -0.010 0.000 1.012 277 E CA 1.695 58.108 56.400 0.023 0.000 0.812 277 E CB -0.220 29.503 29.700 0.039 0.000 0.743 277 E HN 0.394 nan 8.360 nan 0.000 0.453 278 M N -0.717 118.940 119.600 0.094 0.000 2.086 278 M HA -0.150 4.321 4.480 -0.015 0.000 0.261 278 M C 2.276 178.545 176.300 -0.052 0.000 1.067 278 M CA 1.305 56.648 55.300 0.073 0.000 1.116 278 M CB -0.395 32.421 32.600 0.360 0.000 1.348 278 M HN 0.017 nan 8.290 nan 0.000 0.407 279 F N 0.648 120.616 119.950 0.030 0.000 2.113 279 F HA -0.178 4.339 4.527 -0.016 0.000 0.297 279 F C 2.155 177.931 175.800 -0.041 0.000 1.103 279 F CA 1.375 59.382 58.000 0.012 0.000 1.248 279 F CB -0.263 38.845 39.000 0.180 0.000 0.999 279 F HN -0.217 nan 8.300 nan 0.000 0.475 280 V N 0.311 120.326 119.914 0.169 0.000 2.255 280 V HA -0.343 3.768 4.120 -0.015 0.000 0.247 280 V C 2.447 178.424 176.094 -0.196 0.000 1.051 280 V CA 2.105 64.427 62.300 0.038 0.000 1.018 280 V CB -0.829 31.009 31.823 0.024 0.000 0.641 280 V HN 0.346 nan 8.190 nan 0.000 0.445 281 Q N -0.326 119.237 119.800 -0.395 0.000 2.181 281 Q HA -0.249 4.082 4.340 -0.015 0.000 0.205 281 Q C 2.228 177.728 176.000 -0.833 0.000 0.980 281 Q CA 1.740 57.095 55.803 -0.745 0.000 0.862 281 Q CB -0.320 27.634 28.738 -1.307 0.000 0.905 281 Q HN 0.721 nan 8.270 nan 0.000 0.429 282 E N 0.131 119.896 120.200 -0.725 0.000 2.427 282 E HA -0.054 4.287 4.350 -0.015 0.000 0.196 282 E C 1.603 178.149 176.600 -0.091 0.000 1.028 282 E CA 0.256 56.390 56.400 -0.444 0.000 0.864 282 E CB 0.241 29.454 29.700 -0.811 0.000 0.813 282 E HN 0.077 nan 8.360 nan 0.000 0.514 283 V N 0.016 119.894 119.914 -0.060 0.000 2.599 283 V HA 0.003 4.114 4.120 -0.015 0.000 0.245 283 V C 2.124 178.119 176.094 -0.165 0.000 1.046 283 V CA 1.269 63.642 62.300 0.120 0.000 1.065 283 V CB -0.286 31.590 31.823 0.088 0.000 0.703 283 V HN 0.173 nan 8.190 nan 0.000 0.464 284 R N 0.100 120.366 120.500 -0.390 0.000 2.092 284 R HA -0.075 4.255 4.340 -0.015 0.000 0.231 284 R C 2.506 178.697 176.300 -0.182 0.000 1.119 284 R CA 1.373 57.170 56.100 -0.505 0.000 0.970 284 R CB -0.251 29.840 30.300 -0.348 0.000 0.864 284 R HN 0.398 nan 8.270 nan 0.000 0.440 285 R N -0.193 120.220 120.500 -0.145 0.000 2.066 285 R HA -0.112 4.219 4.340 -0.015 0.000 0.224 285 R C 2.034 178.311 176.300 -0.039 0.000 1.122 285 R CA 1.079 57.104 56.100 -0.125 0.000 0.974 285 R CB -0.272 29.899 30.300 -0.214 0.000 0.871 285 R HN 0.188 nan 8.270 nan 0.000 0.435 286 Y N 0.241 120.467 120.300 -0.124 0.000 2.293 286 Y HA -0.056 4.485 4.550 -0.015 0.000 0.291 286 Y C -0.314 175.474 175.900 -0.186 0.000 1.137 286 Y CA 0.779 58.840 58.100 -0.064 0.000 1.202 286 Y CB -0.003 38.317 38.460 -0.233 0.000 0.990 286 Y HN -0.034 nan 8.280 nan 0.000 0.537 287 Y N 2.532 122.670 120.300 -0.271 0.000 2.334 287 Y HA 0.353 4.894 4.550 -0.015 0.000 0.328 287 Y C -1.902 173.760 175.900 -0.396 0.000 1.130 287 Y CA -3.510 54.236 58.100 -0.590 0.000 1.163 287 Y CB 0.319 38.239 38.460 -0.900 0.000 1.207 287 Y HN -0.021 nan 8.280 nan 0.000 0.471 288 P HA 0.123 nan 4.420 nan 0.000 0.274 288 P C -0.457 176.800 177.300 -0.072 0.000 1.231 288 P CA 0.484 63.288 63.100 -0.493 0.000 0.790 288 P CB 1.701 32.723 31.700 -1.130 0.000 0.951 289 F N 0.173 120.019 119.950 -0.172 0.000 1.870 289 F HA 0.185 4.702 4.527 -0.016 0.000 0.237 289 F C 0.138 176.068 175.800 0.217 0.000 1.280 289 F CA 0.774 58.846 58.000 0.119 0.000 1.195 289 F CB -0.661 38.386 39.000 0.078 0.000 2.094 289 F HN 0.380 nan 8.300 nan 0.000 0.105 290 G N 3.243 112.155 108.800 0.187 0.000 2.346 290 G HA2 0.403 4.354 3.960 -0.015 0.000 0.275 290 G HA3 0.403 4.354 3.960 -0.015 0.000 0.275 290 G C -2.225 172.727 174.900 0.087 0.000 1.190 290 G CA -0.382 44.697 45.100 -0.035 0.000 1.015 290 G HN 0.176 nan 8.290 nan 0.000 0.441 291 P HA 0.082 nan 4.420 nan 0.000 0.208 291 P C -0.042 176.984 177.300 -0.457 0.000 1.203 291 P CA 0.849 63.682 63.100 -0.445 0.000 0.920 291 P CB 0.159 31.033 31.700 -1.378 0.000 0.769 292 F N -3.796 116.163 119.950 0.016 0.000 2.923 292 F HA 0.611 5.129 4.527 -0.015 0.000 0.323 292 F C -1.254 174.496 175.800 -0.084 0.000 1.189 292 F CA -1.786 56.189 58.000 -0.043 0.000 0.930 292 F CB 0.232 39.203 39.000 -0.050 0.000 1.414 292 F HN -0.361 nan 8.300 nan 0.000 0.496 293 L N 0.573 121.883 121.223 0.145 0.000 2.401 293 L HA 0.834 5.164 4.340 -0.015 0.000 0.266 293 L C -0.094 176.867 176.870 0.152 0.000 0.991 293 L CA -0.926 53.975 54.840 0.103 0.000 0.818 293 L CB 2.232 44.324 42.059 0.055 0.000 1.321 293 L HN 1.003 nan 8.230 nan 0.000 0.413 294 G N 0.914 109.859 108.800 0.242 0.000 2.400 294 G HA2 0.825 4.776 3.960 -0.015 0.000 0.333 294 G HA3 0.825 4.776 3.960 -0.015 0.000 0.333 294 G C -1.138 173.888 174.900 0.210 0.000 1.143 294 G CA -0.180 45.082 45.100 0.270 0.000 0.914 294 G HN 0.798 nan 8.290 nan 0.000 0.480 295 A N 0.388 123.291 122.820 0.137 0.000 2.588 295 A HA 0.826 5.137 4.320 -0.015 0.000 0.290 295 A C -1.819 175.780 177.584 0.026 0.000 1.136 295 A CA -0.530 51.428 52.037 -0.133 0.000 0.681 295 A CB 1.654 20.180 19.000 -0.789 0.000 1.282 295 A HN 0.863 nan 8.150 nan 0.000 0.421 296 L N -0.268 120.995 121.223 0.068 0.000 2.301 296 L HA 0.693 5.024 4.340 -0.015 0.000 0.264 296 L C -0.559 176.441 176.870 0.216 0.000 1.016 296 L CA -0.561 54.346 54.840 0.111 0.000 0.821 296 L CB 2.219 44.284 42.059 0.010 0.000 1.346 296 L HN 0.521 nan 8.230 nan 0.000 0.429 297 V N 2.132 122.105 119.914 0.099 0.000 2.461 297 V HA 0.233 4.344 4.120 -0.015 0.000 0.275 297 V C 0.808 176.860 176.094 -0.069 0.000 1.047 297 V CA -0.500 61.771 62.300 -0.048 0.000 0.955 297 V CB 0.959 32.804 31.823 0.036 0.000 0.988 297 V HN 0.699 nan 8.190 nan 0.000 0.471 298 K N 3.706 124.017 120.400 -0.149 0.000 2.365 298 K HA 0.093 4.404 4.320 -0.015 0.000 0.197 298 K C 0.475 177.033 176.600 -0.070 0.000 1.042 298 K CA 0.813 57.038 56.287 -0.104 0.000 0.987 298 K CB 0.094 32.510 32.500 -0.140 0.000 0.779 298 K HN 0.869 nan 8.250 nan 0.000 0.484 299 K N -1.411 118.964 120.400 -0.043 0.000 2.772 299 K HA 0.179 4.489 4.320 -0.015 0.000 0.292 299 K C -1.814 174.861 176.600 0.125 0.000 1.049 299 K CA -0.907 55.388 56.287 0.013 0.000 0.846 299 K CB 0.232 32.721 32.500 -0.017 0.000 1.514 299 K HN -0.247 nan 8.250 nan 0.000 0.373 300 D N 0.918 121.381 120.400 0.105 0.000 2.372 300 D HA 0.528 5.159 4.640 -0.015 0.000 0.243 300 D C -0.514 175.936 176.300 0.250 0.000 1.121 300 D CA 0.639 54.710 54.000 0.118 0.000 0.898 300 D CB 0.280 41.108 40.800 0.047 0.000 1.202 300 D HN 0.465 nan 8.370 nan 0.000 0.428 301 F N -1.340 118.607 119.950 -0.005 0.000 2.858 301 F HA 0.648 5.166 4.527 -0.016 0.000 0.319 301 F C -1.930 173.925 175.800 0.092 0.000 1.166 301 F CA -1.145 56.848 58.000 -0.011 0.000 0.899 301 F CB 0.459 39.388 39.000 -0.119 0.000 1.332 301 F HN 0.153 nan 8.300 nan 0.000 0.461 302 V N 0.297 120.338 119.914 0.211 0.000 3.126 302 V HA 0.748 4.859 4.120 -0.015 0.000 0.314 302 V C -1.793 174.539 176.094 0.395 0.000 1.138 302 V CA -0.776 61.636 62.300 0.187 0.000 1.034 302 V CB 2.196 34.102 31.823 0.138 0.000 1.075 302 V HN 1.059 nan 8.190 nan 0.000 0.442 303 W N 2.847 124.238 121.300 0.152 0.000 4.150 303 W HA 0.355 5.006 4.660 -0.015 0.000 0.264 303 W C -0.098 176.523 176.519 0.169 0.000 1.296 303 W CA -0.364 57.079 57.345 0.164 0.000 1.270 303 W CB 0.769 30.336 29.460 0.178 0.000 1.214 303 W HN 0.720 nan 8.180 nan 0.000 0.538 304 N N 4.781 122.957 118.700 -0.873 0.000 2.716 304 N HA -0.330 4.401 4.740 -0.015 0.000 0.250 304 N C 0.201 175.534 175.510 -0.295 0.000 1.033 304 N CA 1.960 54.505 53.050 -0.842 0.000 0.727 304 N CB -1.053 36.463 38.487 -1.619 0.000 0.950 304 N HN 1.002 nan 8.380 nan 0.000 0.541 305 N N -0.957 117.659 118.700 -0.140 0.000 2.756 305 N HA -0.197 4.534 4.740 -0.015 0.000 0.248 305 N C -1.242 174.283 175.510 0.026 0.000 1.062 305 N CA 1.318 54.344 53.050 -0.040 0.000 0.696 305 N CB -1.512 36.942 38.487 -0.055 0.000 0.946 305 N HN 0.546 nan 8.380 nan 0.000 0.548 306 C N 0.773 120.140 119.300 0.112 0.000 2.686 306 C HA 0.639 5.090 4.460 -0.015 0.000 0.318 306 C C -0.522 174.583 174.990 0.191 0.000 1.160 306 C CA -0.818 58.291 59.018 0.151 0.000 1.396 306 C CB 1.619 29.520 27.740 0.268 0.000 1.924 306 C HN 0.513 nan 8.230 nan 0.000 0.471 307 E N 3.332 123.559 120.200 0.046 0.000 2.133 307 E HA 0.574 4.915 4.350 -0.015 0.000 0.274 307 E C -1.534 175.009 176.600 -0.095 0.000 0.930 307 E CA -0.407 56.008 56.400 0.024 0.000 0.770 307 E CB 0.696 30.391 29.700 -0.008 0.000 1.104 307 E HN 0.536 nan 8.360 nan 0.000 0.403 308 F N 4.260 123.941 119.950 -0.450 0.000 2.371 308 F HA 0.301 4.819 4.527 -0.016 0.000 0.363 308 F C 1.099 176.702 175.800 -0.328 0.000 1.122 308 F CA -0.634 57.072 58.000 -0.489 0.000 1.129 308 F CB 1.045 39.430 39.000 -1.024 0.000 1.173 308 F HN 0.467 nan 8.300 nan 0.000 0.489 309 K N 1.815 122.175 120.400 -0.067 0.000 2.592 309 K HA 0.094 4.405 4.320 -0.015 0.000 0.241 309 K C -0.188 176.405 176.600 -0.011 0.000 1.108 309 K CA 0.217 56.481 56.287 -0.038 0.000 1.213 309 K CB 0.215 32.688 32.500 -0.046 0.000 1.607 309 K HN 0.375 nan 8.250 nan 0.000 0.509 310 K N -1.253 119.138 120.400 -0.015 0.000 2.426 310 K HA 0.284 4.595 4.320 -0.015 0.000 0.254 310 K C -0.304 176.285 176.600 -0.019 0.000 0.936 310 K CA 0.405 56.686 56.287 -0.009 0.000 0.801 310 K CB 1.472 33.967 32.500 -0.010 0.000 1.139 310 K HN 0.681 nan 8.250 nan 0.000 0.424 311 G N 2.194 110.985 108.800 -0.015 0.000 2.270 311 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.268 311 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.268 311 G C 0.088 174.957 174.900 -0.052 0.000 0.982 311 G CA 0.822 45.906 45.100 -0.027 0.000 0.628 311 G HN 0.677 nan 8.290 nan 0.000 0.544 312 T N 2.707 117.232 114.554 -0.049 0.000 2.576 312 T HA 0.317 4.658 4.350 -0.015 0.000 0.251 312 T C 0.992 175.611 174.700 -0.135 0.000 1.050 312 T CA 0.869 62.907 62.100 -0.103 0.000 1.286 312 T CB 0.156 68.967 68.868 -0.095 0.000 1.028 312 T HN 0.628 nan 8.240 nan 0.000 0.509 313 S N 2.858 118.344 115.700 -0.357 0.000 2.546 313 S HA 0.313 4.774 4.470 -0.015 0.000 0.290 313 S C 0.551 174.836 174.600 -0.525 0.000 1.290 313 S CA -0.923 56.906 58.200 -0.619 0.000 1.069 313 S CB 0.249 62.631 63.200 -1.364 0.000 0.846 313 S HN 0.771 nan 8.310 nan 0.000 0.495 314 V N 1.950 121.818 119.914 -0.076 0.000 2.925 314 V HA 0.704 4.815 4.120 -0.015 0.000 0.311 314 V C -0.940 175.329 176.094 0.293 0.000 1.104 314 V CA -1.082 61.330 62.300 0.186 0.000 0.954 314 V CB 1.602 33.620 31.823 0.325 0.000 1.022 314 V HN 0.751 nan 8.190 nan 0.000 0.427 315 L N 4.245 125.577 121.223 0.182 0.000 2.322 315 L HA 0.628 4.958 4.340 -0.015 0.000 0.281 315 L C -0.794 175.938 176.870 -0.231 0.000 1.014 315 L CA -0.810 54.006 54.840 -0.040 0.000 0.815 315 L CB 1.830 43.737 42.059 -0.253 0.000 1.247 315 L HN 0.736 nan 8.230 nan 0.000 0.421 316 L N 2.920 123.850 121.223 -0.487 0.000 2.282 316 L HA 0.413 4.744 4.340 -0.015 0.000 0.288 316 L C -0.509 176.222 176.870 -0.232 0.000 1.033 316 L CA -0.099 54.368 54.840 -0.622 0.000 0.807 316 L CB 1.403 42.533 42.059 -1.549 0.000 1.209 316 L HN 0.447 nan 8.230 nan 0.000 0.423 317 D N 3.568 123.918 120.400 -0.083 0.000 2.325 317 D HA 0.212 4.842 4.640 -0.015 0.000 0.251 317 D C 0.585 176.938 176.300 0.088 0.000 1.196 317 D CA -0.090 53.974 54.000 0.106 0.000 0.866 317 D CB 0.918 41.795 40.800 0.130 0.000 1.101 317 D HN 0.542 nan 8.370 nan 0.000 0.476 318 L N 4.286 125.590 121.223 0.135 0.000 2.130 318 L HA 0.037 4.368 4.340 -0.015 0.000 0.200 318 L C 1.769 178.690 176.870 0.085 0.000 1.075 318 L CA 0.890 55.788 54.840 0.097 0.000 0.768 318 L CB -1.216 40.898 42.059 0.090 0.000 0.933 318 L HN 0.602 nan 8.230 nan 0.000 0.451 319 Y N 0.585 120.894 120.300 0.015 0.000 2.165 319 Y HA -0.202 4.339 4.550 -0.015 0.000 0.286 319 Y C 2.205 178.017 175.900 -0.147 0.000 1.155 319 Y CA 1.754 59.794 58.100 -0.101 0.000 1.164 319 Y CB -0.668 37.779 38.460 -0.022 0.000 0.978 319 Y HN 0.133 nan 8.280 nan 0.000 0.513 320 G N -1.665 107.059 108.800 -0.128 0.000 2.396 320 G HA2 -0.176 3.774 3.960 -0.015 0.000 0.214 320 G HA3 -0.176 3.774 3.960 -0.015 0.000 0.214 320 G C 1.642 176.516 174.900 -0.043 0.000 1.166 320 G CA 1.132 46.151 45.100 -0.136 0.000 0.793 320 G HN 0.414 nan 8.290 nan 0.000 0.533 321 T N 1.836 116.406 114.554 0.027 0.000 2.720 321 T HA -0.129 4.211 4.350 -0.015 0.000 0.268 321 T C 2.117 176.910 174.700 0.155 0.000 1.037 321 T CA 1.144 63.316 62.100 0.119 0.000 1.144 321 T CB -0.235 68.714 68.868 0.134 0.000 0.864 321 T HN 0.205 nan 8.240 nan 0.000 0.444 322 N N 0.777 119.468 118.700 -0.014 0.000 2.609 322 N HA -0.046 4.685 4.740 -0.015 0.000 0.190 322 N C 0.903 176.317 175.510 -0.159 0.000 1.157 322 N CA 0.757 53.706 53.050 -0.168 0.000 0.918 322 N CB -0.123 38.226 38.487 -0.230 0.000 0.978 322 N HN 0.640 nan 8.380 nan 0.000 0.448 323 H N -1.604 117.327 119.070 -0.231 0.000 3.078 323 H HA 0.083 4.629 4.556 -0.015 0.000 0.263 323 H C -0.538 174.818 175.328 0.047 0.000 1.177 323 H CA -0.640 55.307 56.048 -0.168 0.000 1.128 323 H CB 0.919 30.476 29.762 -0.342 0.000 1.623 323 H HN 0.012 nan 8.280 nan 0.000 0.592 324 D N 3.607 124.167 120.400 0.267 0.000 2.389 324 D HA -0.025 4.606 4.640 -0.015 0.000 0.263 324 D C -1.253 175.174 176.300 0.211 0.000 1.255 324 D CA -1.876 52.252 54.000 0.212 0.000 0.914 324 D CB 1.188 42.108 40.800 0.199 0.000 1.116 324 D HN 0.187 nan 8.370 nan 0.000 0.502 325 P HA -0.160 nan 4.420 nan 0.000 0.226 325 P C 0.779 178.101 177.300 0.036 0.000 1.146 325 P CA 0.757 63.903 63.100 0.077 0.000 0.773 325 P CB 0.240 31.962 31.700 0.037 0.000 0.772 326 R N -0.872 119.650 120.500 0.036 0.000 2.276 326 R HA 0.148 4.479 4.340 -0.015 0.000 0.203 326 R C 1.970 178.220 176.300 -0.084 0.000 1.017 326 R CA 0.631 56.727 56.100 -0.007 0.000 1.010 326 R CB -0.199 30.113 30.300 0.021 0.000 0.900 326 R HN 0.305 nan 8.270 nan 0.000 0.469 327 L N -2.496 118.652 121.223 -0.124 0.000 2.730 327 L HA 0.235 4.566 4.340 -0.015 0.000 0.236 327 L C -0.434 175.916 176.870 -0.867 0.000 1.061 327 L CA -0.161 54.382 54.840 -0.495 0.000 0.898 327 L CB 0.427 42.210 42.059 -0.459 0.000 1.270 327 L HN 0.045 nan 8.230 nan 0.000 0.500 328 W N 0.363 121.631 121.300 -0.053 0.000 2.756 328 W HA 0.411 5.062 4.660 -0.015 0.000 0.333 328 W C -0.746 175.737 176.519 -0.060 0.000 1.025 328 W CA -0.994 56.302 57.345 -0.082 0.000 1.246 328 W CB 0.650 30.050 29.460 -0.099 0.000 1.358 328 W HN -0.222 nan 8.180 nan 0.000 0.444 329 D N 0.629 121.091 120.400 0.104 0.000 2.372 329 D HA 0.125 4.756 4.640 -0.015 0.000 0.243 329 D C 0.455 176.866 176.300 0.185 0.000 1.121 329 D CA 0.543 54.612 54.000 0.114 0.000 0.898 329 D CB 0.529 41.393 40.800 0.107 0.000 1.202 329 D HN 0.537 nan 8.370 nan 0.000 0.428 330 H N 0.335 119.407 119.070 0.002 0.000 2.655 330 H HA -0.134 4.413 4.556 -0.015 0.000 0.313 330 H C -1.758 173.544 175.328 -0.043 0.000 1.141 330 H CA 0.754 56.793 56.048 -0.015 0.000 1.138 330 H CB -0.872 28.876 29.762 -0.022 0.000 1.446 330 H HN 0.496 nan 8.280 nan 0.000 0.415 331 P HA -0.147 nan 4.420 nan 0.000 0.221 331 P C 0.595 177.704 177.300 -0.318 0.000 1.145 331 P CA 1.442 64.472 63.100 -0.117 0.000 0.795 331 P CB 0.311 31.972 31.700 -0.065 0.000 0.775 332 D N -0.429 119.872 120.400 -0.165 0.000 2.325 332 D HA 0.059 4.690 4.640 -0.015 0.000 0.234 332 D C 0.188 176.556 176.300 0.113 0.000 1.122 332 D CA 0.530 54.516 54.000 -0.023 0.000 0.850 332 D CB -0.034 40.781 40.800 0.024 0.000 0.921 332 D HN 0.168 nan 8.370 nan 0.000 0.513 333 E N 0.262 120.457 120.200 -0.009 0.000 2.199 333 E HA 0.153 4.494 4.350 -0.015 0.000 0.265 333 E C -0.852 175.587 176.600 -0.270 0.000 0.882 333 E CA -0.902 55.475 56.400 -0.038 0.000 0.759 333 E CB 1.415 31.184 29.700 0.115 0.000 1.148 333 E HN 0.005 nan 8.360 nan 0.000 0.412 334 F N 4.266 123.846 119.950 -0.618 0.000 2.487 334 F HA 0.110 4.628 4.527 -0.015 0.000 0.364 334 F C 0.267 175.803 175.800 -0.440 0.000 1.126 334 F CA -0.002 57.493 58.000 -0.841 0.000 1.135 334 F CB 0.194 38.470 39.000 -1.207 0.000 1.127 334 F HN 0.067 nan 8.300 nan 0.000 0.559 335 R N 7.110 127.196 120.500 -0.690 0.000 2.629 335 R HA 0.191 4.522 4.340 -0.015 0.000 0.277 335 R C -2.127 173.828 176.300 -0.575 0.000 1.637 335 R CA -1.610 54.219 56.100 -0.452 0.000 1.663 335 R CB 0.450 30.626 30.300 -0.207 0.000 1.228 335 R HN 0.361 nan 8.270 nan 0.000 0.632 336 P HA -0.299 nan 4.420 nan 0.000 0.222 336 P C 1.303 178.451 177.300 -0.253 0.000 1.159 336 P CA 1.664 64.326 63.100 -0.730 0.000 0.920 336 P CB 0.296 31.437 31.700 -0.930 0.000 0.793 337 E N 0.838 120.849 120.200 -0.315 0.000 2.273 337 E HA -0.261 4.080 4.350 -0.015 0.000 0.198 337 E C 1.765 178.340 176.600 -0.041 0.000 1.002 337 E CA 1.479 57.791 56.400 -0.148 0.000 0.828 337 E CB -1.174 28.411 29.700 -0.191 0.000 0.747 337 E HN 0.454 nan 8.360 nan 0.000 0.491 338 R N 0.007 120.465 120.500 -0.069 0.000 2.303 338 R HA -0.080 4.250 4.340 -0.015 0.000 0.225 338 R C 1.119 177.354 176.300 -0.108 0.000 1.114 338 R CA 1.330 57.383 56.100 -0.079 0.000 1.007 338 R CB -0.559 29.685 30.300 -0.093 0.000 0.861 338 R HN 0.128 nan 8.270 nan 0.000 0.471 339 F N 0.739 120.683 119.950 -0.011 0.000 2.678 339 F HA 0.410 4.928 4.527 -0.015 0.000 0.305 339 F C 0.906 176.738 175.800 0.054 0.000 1.090 339 F CA -0.355 57.673 58.000 0.047 0.000 1.272 339 F CB 0.520 39.541 39.000 0.035 0.000 1.060 339 F HN 0.048 nan 8.300 nan 0.000 0.576 340 A N 1.595 124.523 122.820 0.180 0.000 2.544 340 A HA -0.054 4.257 4.320 -0.015 0.000 0.286 340 A C 0.876 178.528 177.584 0.113 0.000 1.274 340 A CA 0.373 52.500 52.037 0.150 0.000 0.943 340 A CB -0.910 18.149 19.000 0.098 0.000 1.032 340 A HN 0.331 nan 8.150 nan 0.000 0.560 341 E N 0.429 120.709 120.200 0.133 0.000 2.452 341 E HA -0.228 4.113 4.350 -0.015 0.000 0.155 341 E C 0.202 176.840 176.600 0.063 0.000 1.746 341 E CA 1.352 57.809 56.400 0.096 0.000 0.636 341 E CB -0.754 28.990 29.700 0.074 0.000 1.069 341 E HN 0.985 nan 8.360 nan 0.000 0.335 342 R N 1.056 121.598 120.500 0.069 0.000 2.797 342 R HA 0.639 4.970 4.340 -0.015 0.000 0.251 342 R C 0.518 176.824 176.300 0.010 0.000 1.107 342 R CA -0.836 55.267 56.100 0.005 0.000 1.084 342 R CB 0.754 31.018 30.300 -0.060 0.000 1.205 342 R HN 0.070 nan 8.270 nan 0.000 0.515 343 E N 0.454 120.635 120.200 -0.032 0.000 2.563 343 E HA -0.115 4.225 4.350 -0.015 0.000 0.260 343 E C -0.898 175.706 176.600 0.006 0.000 1.391 343 E CA 0.387 56.774 56.400 -0.021 0.000 1.079 343 E CB 0.452 30.121 29.700 -0.052 0.000 0.984 343 E HN 0.583 nan 8.360 nan 0.000 0.563 344 E N 1.331 121.537 120.200 0.009 0.000 2.580 344 E HA 0.164 4.505 4.350 -0.015 0.000 0.248 344 E C -1.520 175.080 176.600 0.001 0.000 1.018 344 E CA -0.496 55.919 56.400 0.024 0.000 0.775 344 E CB 0.343 30.062 29.700 0.031 0.000 1.378 344 E HN 0.354 nan 8.360 nan 0.000 0.401 345 N N 4.560 123.259 118.700 -0.001 0.000 2.469 345 N HA 0.192 4.923 4.740 -0.015 0.000 0.253 345 N C 0.316 175.770 175.510 -0.094 0.000 0.970 345 N CA -0.415 52.628 53.050 -0.012 0.000 0.940 345 N CB 0.928 39.429 38.487 0.023 0.000 1.128 345 N HN 0.561 nan 8.380 nan 0.000 0.503 346 L N 2.996 124.025 121.223 -0.323 0.000 2.821 346 L HA 0.076 4.407 4.340 -0.015 0.000 0.254 346 L C -0.102 176.140 176.870 -1.047 0.000 1.151 346 L CA 0.575 54.996 54.840 -0.697 0.000 0.937 346 L CB -0.675 40.790 42.059 -0.989 0.000 1.141 346 L HN 0.594 nan 8.230 nan 0.000 0.425 347 F N -2.444 117.497 119.950 -0.015 0.000 2.995 347 F HA 0.009 4.527 4.527 -0.015 0.000 0.382 347 F C 1.872 177.722 175.800 0.083 0.000 1.019 347 F CA -0.539 57.469 58.000 0.013 0.000 1.078 347 F CB 0.027 39.030 39.000 0.005 0.000 1.192 347 F HN 0.068 nan 8.300 nan 0.000 0.553 348 D N 0.986 121.528 120.400 0.237 0.000 2.137 348 D HA -0.058 4.573 4.640 -0.015 0.000 0.202 348 D C 0.948 177.533 176.300 0.475 0.000 0.970 348 D CA 0.865 55.027 54.000 0.271 0.000 0.837 348 D CB 0.209 41.053 40.800 0.073 0.000 0.981 348 D HN 0.311 nan 8.370 nan 0.000 0.475 349 M N 1.214 121.067 119.600 0.420 0.000 2.125 349 M HA 0.347 4.818 4.480 -0.015 0.000 0.321 349 M C -0.695 175.701 176.300 0.161 0.000 0.983 349 M CA -0.601 54.897 55.300 0.330 0.000 0.934 349 M CB 1.440 34.257 32.600 0.361 0.000 1.542 349 M HN 0.112 nan 8.290 nan 0.000 0.424 350 I N 2.851 123.495 120.570 0.123 0.000 3.241 350 I HA 0.415 4.576 4.170 -0.015 0.000 0.333 350 I C -1.958 174.213 176.117 0.089 0.000 1.534 350 I CA -1.331 60.023 61.300 0.090 0.000 0.979 350 I CB 0.233 38.304 38.000 0.119 0.000 1.497 350 I HN 0.393 nan 8.210 nan 0.000 0.530 351 P HA -0.189 nan 4.420 nan 0.000 0.218 351 P C 0.633 178.004 177.300 0.119 0.000 1.146 351 P CA 1.602 64.768 63.100 0.110 0.000 0.813 351 P CB 0.214 31.987 31.700 0.122 0.000 0.778 352 Q N -0.285 119.576 119.800 0.101 0.000 2.182 352 Q HA 0.462 4.793 4.340 -0.015 0.000 0.305 352 Q C 0.351 176.391 176.000 0.067 0.000 0.880 352 Q CA -0.155 55.693 55.803 0.074 0.000 1.131 352 Q CB 0.948 29.740 28.738 0.090 0.000 1.237 352 Q HN 0.191 nan 8.270 nan 0.000 0.447 353 G N -0.355 108.505 108.800 0.099 0.000 2.662 353 G HA2 0.037 3.988 3.960 -0.015 0.000 0.686 353 G HA3 0.037 3.988 3.960 -0.015 0.000 0.686 353 G C -0.433 174.471 174.900 0.007 0.000 1.271 353 G CA -0.692 44.504 45.100 0.160 0.000 0.816 353 G HN 0.397 nan 8.290 nan 0.000 0.608 354 G N -1.264 107.399 108.800 -0.228 0.000 2.816 354 G HA2 1.077 5.027 3.960 -0.015 0.000 0.288 354 G HA3 1.077 5.027 3.960 -0.015 0.000 0.288 354 G C 0.830 175.097 174.900 -1.056 0.000 1.334 354 G CA 1.035 45.777 45.100 -0.596 0.000 0.978 354 G HN 2.745 nan 8.290 nan 0.000 0.493 355 G N -1.009 107.198 108.800 -0.989 0.000 2.593 355 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.237 355 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.237 355 G C -0.469 174.084 174.900 -0.579 0.000 1.312 355 G CA -0.284 44.304 45.100 -0.854 0.000 0.896 355 G HN 1.004 nan 8.290 nan 0.000 0.574 356 H N 0.784 119.747 119.070 -0.180 0.000 2.604 356 H HA 0.520 5.067 4.556 -0.015 0.000 0.306 356 H C 1.459 176.756 175.328 -0.053 0.000 1.075 356 H CA 0.344 56.333 56.048 -0.098 0.000 1.357 356 H CB 1.084 30.825 29.762 -0.034 0.000 1.426 356 H HN 0.916 nan 8.280 nan 0.000 0.470 357 A N 3.915 126.775 122.820 0.066 0.000 2.070 357 A HA -0.150 4.161 4.320 -0.015 0.000 0.220 357 A C 1.995 179.624 177.584 0.076 0.000 1.159 357 A CA 0.992 53.061 52.037 0.053 0.000 0.656 357 A CB -0.038 18.983 19.000 0.035 0.000 0.800 357 A HN 0.625 nan 8.150 nan 0.000 0.453 358 E N 0.570 120.825 120.200 0.091 0.000 2.028 358 E HA -0.140 4.201 4.350 -0.015 0.000 0.191 358 E C 0.715 177.365 176.600 0.083 0.000 0.988 358 E CA 1.263 57.702 56.400 0.065 0.000 0.799 358 E CB -0.256 29.450 29.700 0.010 0.000 0.755 358 E HN 0.711 nan 8.360 nan 0.000 0.447 359 K N 0.360 120.835 120.400 0.126 0.000 2.832 359 K HA 0.418 4.729 4.320 -0.015 0.000 0.211 359 K C 0.276 176.953 176.600 0.128 0.000 1.112 359 K CA -0.162 56.199 56.287 0.122 0.000 1.108 359 K CB 1.397 33.983 32.500 0.144 0.000 0.899 359 K HN 0.049 nan 8.250 nan 0.000 0.464 360 G N -0.763 108.106 108.800 0.116 0.000 2.619 360 G HA2 0.111 4.062 3.960 -0.015 0.000 0.305 360 G HA3 0.111 4.062 3.960 -0.015 0.000 0.305 360 G C -0.745 174.224 174.900 0.115 0.000 1.330 360 G CA -0.589 44.601 45.100 0.151 0.000 0.789 360 G HN 0.246 nan 8.290 nan 0.000 0.487 361 H N -0.171 119.018 119.070 0.200 0.000 2.526 361 H HA 0.140 4.686 4.556 -0.016 0.000 0.274 361 H C 1.290 176.713 175.328 0.157 0.000 0.999 361 H CA -0.083 56.063 56.048 0.163 0.000 1.157 361 H CB 0.647 30.448 29.762 0.065 0.000 1.407 361 H HN 0.309 nan 8.280 nan 0.000 0.568 362 R N 1.087 121.732 120.500 0.242 0.000 2.537 362 R HA -0.043 4.287 4.340 -0.015 0.000 0.281 362 R C -0.099 176.231 176.300 0.051 0.000 0.988 362 R CA -0.027 56.138 56.100 0.109 0.000 1.077 362 R CB 0.049 30.331 30.300 -0.031 0.000 0.932 362 R HN 0.201 nan 8.270 nan 0.000 0.409 363 C N 8.260 127.582 119.300 0.036 0.000 2.419 363 C HA 0.054 4.505 4.460 -0.015 0.000 0.398 363 C C -1.061 173.931 174.990 0.003 0.000 1.498 363 C CA -1.167 57.852 59.018 0.001 0.000 1.494 363 C CB 0.034 27.780 27.740 0.010 0.000 2.485 363 C HN 0.770 nan 8.230 nan 0.000 0.608 364 P HA 0.199 nan 4.420 nan 0.000 0.268 364 P C 0.703 178.027 177.300 0.040 0.000 1.329 364 P CA 0.661 63.773 63.100 0.021 0.000 0.899 364 P CB 0.156 31.870 31.700 0.024 0.000 1.378 365 G N -0.117 108.700 108.800 0.027 0.000 3.393 365 G HA2 0.044 3.995 3.960 -0.015 0.000 0.255 365 G HA3 0.044 3.995 3.960 -0.015 0.000 0.255 365 G C 1.062 175.984 174.900 0.036 0.000 1.097 365 G CA -0.053 45.063 45.100 0.027 0.000 0.780 365 G HN 0.119 nan 8.290 nan 0.000 0.540 366 E N 0.614 120.841 120.200 0.045 0.000 2.023 366 E HA -0.107 4.233 4.350 -0.015 0.000 0.196 366 E C 2.696 179.329 176.600 0.055 0.000 1.003 366 E CA 1.065 57.500 56.400 0.060 0.000 0.809 366 E CB -0.183 29.548 29.700 0.051 0.000 0.755 366 E HN 0.336 nan 8.360 nan 0.000 0.449 367 G N 1.822 110.648 108.800 0.045 0.000 2.513 367 G HA2 -0.285 3.665 3.960 -0.015 0.000 0.219 367 G HA3 -0.285 3.665 3.960 -0.015 0.000 0.219 367 G C 1.511 176.429 174.900 0.030 0.000 1.160 367 G CA 0.986 46.110 45.100 0.040 0.000 0.767 367 G HN 0.083 nan 8.290 nan 0.000 0.571 368 I N 1.470 122.048 120.570 0.014 0.000 2.069 368 I HA -0.187 3.974 4.170 -0.015 0.000 0.237 368 I C 2.982 179.103 176.117 0.006 0.000 1.053 368 I CA 2.026 63.308 61.300 -0.030 0.000 1.311 368 I CB -1.697 36.256 38.000 -0.078 0.000 1.030 368 I HN 0.150 nan 8.210 nan 0.000 0.398 369 T N 1.469 116.051 114.554 0.047 0.000 2.822 369 T HA -0.128 4.213 4.350 -0.015 0.000 0.270 369 T C 1.948 176.727 174.700 0.132 0.000 1.064 369 T CA 1.014 63.184 62.100 0.116 0.000 1.131 369 T CB -0.048 68.927 68.868 0.179 0.000 0.858 369 T HN 0.103 nan 8.240 nan 0.000 0.483 370 I N 1.061 121.684 120.570 0.088 0.000 2.296 370 I HA 0.016 4.176 4.170 -0.015 0.000 0.242 370 I C 2.439 178.593 176.117 0.062 0.000 1.087 370 I CA 0.986 62.329 61.300 0.071 0.000 1.393 370 I CB -1.095 36.932 38.000 0.045 0.000 1.093 370 I HN 0.136 nan 8.210 nan 0.000 0.421 371 E N 0.868 121.095 120.200 0.044 0.000 2.209 371 E HA -0.135 4.206 4.350 -0.015 0.000 0.196 371 E C 2.376 179.006 176.600 0.049 0.000 0.993 371 E CA 0.832 57.253 56.400 0.035 0.000 0.819 371 E CB -0.320 29.390 29.700 0.017 0.000 0.745 371 E HN 0.309 nan 8.360 nan 0.000 0.477 372 V N 0.738 120.688 119.914 0.061 0.000 2.407 372 V HA -0.170 3.941 4.120 -0.015 0.000 0.245 372 V C 2.359 178.540 176.094 0.145 0.000 1.041 372 V CA 1.278 63.633 62.300 0.091 0.000 1.040 372 V CB -0.395 31.471 31.823 0.072 0.000 0.671 372 V HN 0.205 nan 8.190 nan 0.000 0.455 373 M N -0.384 119.302 119.600 0.144 0.000 2.059 373 M HA -0.197 4.274 4.480 -0.015 0.000 0.259 373 M C 2.344 178.711 176.300 0.112 0.000 1.072 373 M CA 2.001 57.392 55.300 0.153 0.000 1.117 373 M CB -0.551 32.144 32.600 0.158 0.000 1.320 373 M HN 0.189 nan 8.290 nan 0.000 0.408 374 K N 0.387 120.837 120.400 0.085 0.000 2.015 374 K HA -0.206 4.105 4.320 -0.015 0.000 0.216 374 K C 2.100 178.729 176.600 0.047 0.000 1.052 374 K CA 1.858 58.177 56.287 0.053 0.000 0.937 374 K CB -0.505 32.016 32.500 0.035 0.000 0.719 374 K HN 0.340 nan 8.250 nan 0.000 0.446 375 A N 0.952 123.812 122.820 0.067 0.000 1.877 375 A HA -0.193 4.118 4.320 -0.015 0.000 0.216 375 A C 2.218 179.870 177.584 0.115 0.000 1.186 375 A CA 2.107 54.193 52.037 0.082 0.000 0.620 375 A CB -0.800 18.260 19.000 0.099 0.000 0.822 375 A HN 0.323 nan 8.150 nan 0.000 0.443 376 S N -1.114 114.678 115.700 0.154 0.000 2.469 376 S HA -0.112 4.349 4.470 -0.015 0.000 0.238 376 S C 1.760 176.336 174.600 -0.040 0.000 0.998 376 S CA 1.384 59.636 58.200 0.086 0.000 0.957 376 S CB -0.455 62.900 63.200 0.259 0.000 0.764 376 S HN 0.460 nan 8.310 nan 0.000 0.514 377 L N 1.426 122.659 121.223 0.018 0.000 2.162 377 L HA 0.195 4.526 4.340 -0.015 0.000 0.205 377 L C 1.807 178.681 176.870 0.007 0.000 1.086 377 L CA 1.893 56.725 54.840 -0.014 0.000 0.778 377 L CB -0.919 41.130 42.059 -0.018 0.000 0.928 377 L HN 0.154 nan 8.230 nan 0.000 0.446 378 D N -1.227 119.194 120.400 0.034 0.000 2.158 378 D HA -0.296 4.334 4.640 -0.015 0.000 0.197 378 D C 1.967 178.344 176.300 0.128 0.000 0.995 378 D CA 1.389 55.423 54.000 0.057 0.000 0.846 378 D CB -0.148 40.633 40.800 -0.031 0.000 0.941 378 D HN 0.393 nan 8.370 nan 0.000 0.456 379 F N 0.477 120.372 119.950 -0.092 0.000 2.146 379 F HA -0.024 4.493 4.527 -0.015 0.000 0.298 379 F C 1.789 177.539 175.800 -0.084 0.000 1.096 379 F CA 1.073 58.986 58.000 -0.146 0.000 1.275 379 F CB -0.209 38.520 39.000 -0.452 0.000 1.008 379 F HN -0.020 nan 8.300 nan 0.000 0.480 380 L N -1.043 120.064 121.223 -0.194 0.000 2.217 380 L HA -0.140 4.191 4.340 -0.015 0.000 0.211 380 L C 1.974 178.810 176.870 -0.056 0.000 1.107 380 L CA 0.459 55.210 54.840 -0.149 0.000 0.783 380 L CB -0.414 41.628 42.059 -0.028 0.000 0.919 380 L HN 0.069 nan 8.230 nan 0.000 0.442 381 V N -1.170 118.711 119.914 -0.055 0.000 2.465 381 V HA -0.158 3.952 4.120 -0.015 0.000 0.230 381 V C 2.063 178.070 176.094 -0.145 0.000 1.084 381 V CA 1.038 63.270 62.300 -0.114 0.000 1.092 381 V CB -0.564 31.158 31.823 -0.169 0.000 0.730 381 V HN 0.330 nan 8.190 nan 0.000 0.491 382 H N -0.454 118.566 119.070 -0.084 0.000 2.524 382 H HA -0.032 4.515 4.556 -0.016 0.000 0.282 382 H C 1.909 177.202 175.328 -0.059 0.000 1.016 382 H CA 1.126 57.138 56.048 -0.060 0.000 1.270 382 H CB -0.085 29.654 29.762 -0.038 0.000 1.394 382 H HN 0.366 nan 8.280 nan 0.000 0.568 383 Q N 0.500 120.309 119.800 0.015 0.000 2.297 383 Q HA 0.223 4.554 4.340 -0.015 0.000 0.203 383 Q C 0.425 176.358 176.000 -0.112 0.000 0.931 383 Q CA 0.526 56.309 55.803 -0.033 0.000 0.885 383 Q CB 0.698 29.452 28.738 0.026 0.000 0.991 383 Q HN 0.605 nan 8.270 nan 0.000 0.498 384 I N -4.279 116.174 120.570 -0.195 0.000 3.352 384 I HA 0.617 4.778 4.170 -0.015 0.000 0.316 384 I C -1.216 174.912 176.117 0.019 0.000 1.214 384 I CA -1.187 60.070 61.300 -0.071 0.000 0.934 384 I CB 2.009 39.969 38.000 -0.066 0.000 1.310 384 I HN -0.327 nan 8.210 nan 0.000 0.475 385 E N 0.802 121.063 120.200 0.101 0.000 2.367 385 E HA 0.637 4.978 4.350 -0.015 0.000 0.273 385 E C -1.845 174.852 176.600 0.161 0.000 0.903 385 E CA -0.392 56.009 56.400 0.002 0.000 0.764 385 E CB 2.720 32.395 29.700 -0.042 0.000 1.252 385 E HN 0.750 nan 8.360 nan 0.000 0.446 386 Y N -1.889 118.408 120.300 -0.005 0.000 2.814 386 Y HA 0.474 5.015 4.550 -0.015 0.000 0.348 386 Y C -1.121 174.772 175.900 -0.013 0.000 1.245 386 Y CA -1.055 57.040 58.100 -0.009 0.000 1.086 386 Y CB 0.632 39.084 38.460 -0.013 0.000 1.373 386 Y HN 0.192 nan 8.280 nan 0.000 0.451 387 D N -0.204 120.268 120.400 0.120 0.000 2.624 387 D HA 0.693 5.324 4.640 -0.015 0.000 0.257 387 D C -1.092 175.220 176.300 0.020 0.000 1.167 387 D CA -0.506 53.508 54.000 0.024 0.000 1.086 387 D CB 2.075 42.874 40.800 -0.002 0.000 1.210 387 D HN 0.417 nan 8.370 nan 0.000 0.631 388 V N 1.874 121.743 119.914 -0.075 0.000 2.881 388 V HA 0.135 4.246 4.120 -0.015 0.000 0.254 388 V C -1.975 174.018 176.094 -0.168 0.000 0.880 388 V CA -1.050 61.108 62.300 -0.237 0.000 0.926 388 V CB 1.006 32.570 31.823 -0.432 0.000 1.033 388 V HN 0.433 nan 8.190 nan 0.000 0.501 389 P HA -0.112 nan 4.420 nan 0.000 0.283 389 P C 0.217 177.467 177.300 -0.083 0.000 1.388 389 P CA 0.139 63.182 63.100 -0.095 0.000 0.977 389 P CB 0.905 32.547 31.700 -0.097 0.000 1.287 390 E N -0.098 120.066 120.200 -0.061 0.000 2.122 390 E HA 0.046 4.387 4.350 -0.015 0.000 0.288 390 E C 0.078 176.648 176.600 -0.050 0.000 1.260 390 E CA -0.427 55.949 56.400 -0.041 0.000 1.344 390 E CB -0.588 29.096 29.700 -0.026 0.000 1.337 390 E HN 0.239 nan 8.360 nan 0.000 0.484 391 Q N 0.540 120.297 119.800 -0.073 0.000 2.266 391 Q HA 0.328 4.659 4.340 -0.015 0.000 0.261 391 Q C -0.436 175.545 176.000 -0.031 0.000 0.985 391 Q CA -0.964 54.794 55.803 -0.075 0.000 0.873 391 Q CB 1.723 30.376 28.738 -0.142 0.000 1.306 391 Q HN 0.117 nan 8.270 nan 0.000 0.447 392 S N 2.884 118.579 115.700 -0.008 0.000 2.430 392 S HA 0.186 4.646 4.470 -0.015 0.000 0.282 392 S C 0.068 174.710 174.600 0.070 0.000 1.186 392 S CA -0.563 57.662 58.200 0.041 0.000 1.060 392 S CB -0.333 62.894 63.200 0.044 0.000 0.966 392 S HN 0.645 nan 8.310 nan 0.000 0.501 393 L N 5.266 126.563 121.223 0.123 0.000 3.073 393 L HA 0.280 4.610 4.340 -0.015 0.000 0.242 393 L C 0.226 177.268 176.870 0.286 0.000 1.317 393 L CA -0.377 54.568 54.840 0.174 0.000 1.081 393 L CB -0.417 41.764 42.059 0.203 0.000 1.456 393 L HN 0.694 nan 8.230 nan 0.000 0.525 394 H N 0.759 119.928 119.070 0.164 0.000 2.487 394 H HA 0.372 4.919 4.556 -0.016 0.000 0.333 394 H C -1.025 174.472 175.328 0.281 0.000 1.114 394 H CA -0.469 55.706 56.048 0.210 0.000 1.310 394 H CB 0.927 30.753 29.762 0.107 0.000 1.462 394 H HN 0.157 nan 8.280 nan 0.000 0.516 395 Y N 1.345 121.257 120.300 -0.646 0.000 2.331 395 Y HA 0.545 5.085 4.550 -0.016 0.000 0.326 395 Y C -1.118 174.459 175.900 -0.538 0.000 1.020 395 Y CA -1.145 56.699 58.100 -0.428 0.000 1.136 395 Y CB 0.439 38.927 38.460 0.046 0.000 1.157 395 Y HN 0.502 nan 8.280 nan 0.000 0.444 396 S N 3.667 119.081 115.700 -0.477 0.000 2.601 396 S HA 0.337 4.798 4.470 -0.015 0.000 0.271 396 S C 0.485 175.028 174.600 -0.094 0.000 1.305 396 S CA -0.623 57.433 58.200 -0.240 0.000 1.022 396 S CB 0.857 64.049 63.200 -0.012 0.000 0.940 396 S HN 0.717 nan 8.310 nan 0.000 0.525 397 L N 1.459 122.642 121.223 -0.067 0.000 2.629 397 L HA 0.333 4.664 4.340 -0.015 0.000 0.230 397 L C 1.634 178.589 176.870 0.142 0.000 1.151 397 L CA 0.296 55.162 54.840 0.044 0.000 0.924 397 L CB -0.758 41.251 42.059 -0.084 0.000 1.137 397 L HN 0.792 nan 8.230 nan 0.000 0.457 398 A N -0.936 121.925 122.820 0.069 0.000 2.108 398 A HA 0.168 4.479 4.320 -0.015 0.000 0.206 398 A C 1.352 178.920 177.584 -0.025 0.000 1.212 398 A CA -0.138 51.909 52.037 0.016 0.000 0.843 398 A CB 0.080 19.094 19.000 0.022 0.000 0.902 398 A HN 0.242 nan 8.150 nan 0.000 0.477 399 R N 0.902 121.417 120.500 0.024 0.000 2.242 399 R HA 0.435 4.765 4.340 -0.015 0.000 0.334 399 R C -1.095 175.212 176.300 0.011 0.000 1.071 399 R CA 0.052 56.154 56.100 0.004 0.000 0.922 399 R CB 0.018 30.338 30.300 0.034 0.000 1.023 399 R HN 0.358 nan 8.270 nan 0.000 0.458 400 M N 7.727 127.237 119.600 -0.150 0.000 2.072 400 M HA 0.369 4.840 4.480 -0.015 0.000 0.331 400 M C -2.100 173.865 176.300 -0.558 0.000 1.004 400 M CA -1.974 53.189 55.300 -0.228 0.000 0.952 400 M CB 1.937 34.368 32.600 -0.283 0.000 1.511 400 M HN 0.367 nan 8.290 nan 0.000 0.422 401 P HA 0.310 nan 4.420 nan 0.000 0.282 401 P C -0.824 176.593 177.300 0.195 0.000 1.287 401 P CA -0.454 62.740 63.100 0.158 0.000 0.792 401 P CB 1.127 32.927 31.700 0.167 0.000 1.163 402 S N -0.593 115.303 115.700 0.326 0.000 2.638 402 S HA 0.832 5.293 4.470 -0.015 0.000 0.302 402 S C -0.926 173.846 174.600 0.287 0.000 1.096 402 S CA -0.645 57.741 58.200 0.309 0.000 0.953 402 S CB 1.186 64.628 63.200 0.404 0.000 1.107 402 S HN 0.503 nan 8.310 nan 0.000 0.503 403 L N 0.301 121.576 121.223 0.088 0.000 2.672 403 L HA 0.571 4.902 4.340 -0.015 0.000 0.256 403 L C -3.089 173.641 176.870 -0.233 0.000 0.946 403 L CA -1.173 53.471 54.840 -0.327 0.000 0.889 403 L CB 1.992 43.703 42.059 -0.580 0.000 1.441 403 L HN 0.547 nan 8.230 nan 0.000 0.418 404 P HA 0.201 nan 4.420 nan 0.000 0.268 404 P C -0.169 177.047 177.300 -0.140 0.000 1.205 404 P CA -0.034 63.007 63.100 -0.098 0.000 0.771 404 P CB 0.688 32.346 31.700 -0.070 0.000 0.858 405 E N 1.480 121.650 120.200 -0.049 0.000 2.012 405 E HA -0.241 4.100 4.350 -0.015 0.000 0.211 405 E C 1.980 178.520 176.600 -0.100 0.000 1.029 405 E CA 2.246 58.606 56.400 -0.067 0.000 0.867 405 E CB -0.659 29.041 29.700 0.001 0.000 0.790 405 E HN 0.582 nan 8.360 nan 0.000 0.482 406 S N -0.319 115.343 115.700 -0.063 0.000 2.428 406 S HA -0.193 4.268 4.470 -0.015 0.000 0.240 406 S C 1.722 176.269 174.600 -0.088 0.000 1.036 406 S CA 1.228 59.384 58.200 -0.074 0.000 1.009 406 S CB -0.627 62.526 63.200 -0.078 0.000 0.803 406 S HN 0.646 nan 8.310 nan 0.000 0.486 407 G N 0.035 108.768 108.800 -0.111 0.000 2.141 407 G HA2 -0.231 3.719 3.960 -0.015 0.000 0.242 407 G HA3 -0.231 3.719 3.960 -0.015 0.000 0.242 407 G C 0.208 175.138 174.900 0.050 0.000 0.982 407 G CA -0.248 44.785 45.100 -0.111 0.000 0.662 407 G HN 1.400 nan 8.290 nan 0.000 0.527 408 F N -1.433 118.425 119.950 -0.153 0.000 2.329 408 F HA -0.169 4.348 4.527 -0.016 0.000 0.418 408 F C 0.424 176.136 175.800 -0.145 0.000 1.164 408 F CA 0.258 58.172 58.000 -0.145 0.000 1.372 408 F CB -1.050 37.860 39.000 -0.150 0.000 2.058 408 F HN 0.445 nan 8.300 nan 0.000 0.769 409 V N 7.229 126.935 119.914 -0.347 0.000 2.614 409 V HA 0.270 4.381 4.120 -0.015 0.000 0.291 409 V C 0.799 176.643 176.094 -0.418 0.000 1.049 409 V CA 0.188 62.306 62.300 -0.304 0.000 1.038 409 V CB 1.614 33.299 31.823 -0.229 0.000 0.980 409 V HN 0.517 nan 8.190 nan 0.000 0.481 410 M N 4.526 123.933 119.600 -0.322 0.000 2.023 410 M HA 0.329 4.799 4.480 -0.015 0.000 0.325 410 M C -0.132 176.051 176.300 -0.195 0.000 0.963 410 M CA 0.198 55.330 55.300 -0.280 0.000 0.928 410 M CB 1.610 33.957 32.600 -0.421 0.000 1.429 410 M HN 0.674 nan 8.290 nan 0.000 0.404 411 S N 1.763 117.395 115.700 -0.113 0.000 2.687 411 S HA 0.704 5.164 4.470 -0.015 0.000 0.283 411 S C 1.109 175.706 174.600 -0.005 0.000 1.170 411 S CA 0.469 58.627 58.200 -0.071 0.000 1.008 411 S CB 1.219 64.376 63.200 -0.071 0.000 1.026 411 S HN 1.065 nan 8.310 nan 0.000 0.541 412 G N 2.318 111.119 108.800 0.001 0.000 2.321 412 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.287 412 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.287 412 G C 0.148 175.092 174.900 0.074 0.000 1.018 412 G CA 0.604 45.722 45.100 0.030 0.000 0.855 412 G HN 0.769 nan 8.290 nan 0.000 0.507 413 I N -0.560 120.064 120.570 0.089 0.000 2.752 413 I HA 0.263 4.423 4.170 -0.015 0.000 0.287 413 I C 1.059 177.269 176.117 0.155 0.000 1.188 413 I CA 0.540 61.939 61.300 0.165 0.000 1.427 413 I CB 0.447 38.540 38.000 0.155 0.000 1.365 413 I HN 0.179 nan 8.210 nan 0.000 0.585 414 R N 5.046 125.645 120.500 0.164 0.000 2.508 414 R HA 0.284 4.615 4.340 -0.015 0.000 0.283 414 R C -0.902 175.464 176.300 0.109 0.000 1.120 414 R CA -0.981 55.191 56.100 0.119 0.000 0.958 414 R CB 1.918 32.263 30.300 0.075 0.000 1.215 414 R HN 0.674 nan 8.270 nan 0.000 0.427 415 R N 1.917 122.481 120.500 0.107 0.000 2.827 415 R HA 0.390 4.721 4.340 -0.015 0.000 0.269 415 R C -0.361 175.970 176.300 0.051 0.000 1.048 415 R CA -0.285 55.864 56.100 0.081 0.000 1.173 415 R CB 0.855 31.206 30.300 0.084 0.000 1.070 415 R HN 0.595 nan 8.270 nan 0.000 0.498 416 K N 0.000 120.421 120.400 0.036 0.000 2.780 416 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 416 K CA 0.000 56.301 56.287 0.023 0.000 0.838 416 K CB 0.000 32.507 32.500 0.011 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543