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 1ur8_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRKAVIGYYF IPTNQINNYT ETDTSVVPFP VSNITPAKAK QLTHINFSFL DATA SEQUENCE DINSNLECAW DPATNDAKAR DVVNRLTALK AHNPSLRIMF SIGGWYYSND DATA SEQUENCE LGVSHANYVN AVKTPASRAK FAQSCVRIMK DYGFDGVDID WEYPQAAEVD DATA SEQUENCE GFIAALQEIR TLLNQQTITD GRQALPYQLT IAGAGGAFFL SRYYSKLAQI DATA SEQUENCE VAPLDYINLM TYDLAGPWEK VTNHQAALFG DAAGPTFYNA LREANLGWSW DATA SEQUENCE EELTRAFPSP FSLTVDAAVQ QHLMMEGVPS AKIVMGVPFY GRAFKGVSGG DATA SEQUENCE NGGQYSSHST PGEDPYPSTD YWLVGCEECV RDKDPRIASY RQLEQMLQGN DATA SEQUENCE YGYQRLWNDK TKTPYLYHAQ NGLFVTYDDA ESFKYKAKYI KQQQLGGVMF DATA SEQUENCE WHLGQDNRNG DLLAALDRYF NAADYDDSQL DMGTGLRYTG VGPGNLPIMT DATA SEQUENCE APAYVPGTTY AQGALVSYQG YVWQTKWGYI TSAPGSDSAW LKVGRVA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.016 0.000 1.109 3 T CA 0.000 62.115 62.100 0.025 0.000 1.349 3 T CB 0.000 68.886 68.868 0.029 0.000 0.612 4 R N 2.896 123.408 120.500 0.021 0.000 2.623 4 R HA 0.264 4.605 4.340 0.000 0.000 0.271 4 R C -0.067 176.207 176.300 -0.043 0.000 1.043 4 R CA -0.247 55.857 56.100 0.007 0.000 1.083 4 R CB 0.417 30.734 30.300 0.028 0.000 0.974 4 R HN 0.346 nan 8.270 nan 0.000 0.436 5 K N 2.319 122.629 120.400 -0.151 0.000 2.218 5 K HA 0.200 4.520 4.320 0.000 0.000 0.276 5 K C -0.302 176.168 176.600 -0.218 0.000 1.022 5 K CA -0.156 55.934 56.287 -0.327 0.000 0.946 5 K CB 1.578 33.517 32.500 -0.935 0.000 1.000 5 K HN 0.723 nan 8.250 nan 0.000 0.468 6 A N 1.856 124.553 122.820 -0.204 0.000 2.386 6 A HA 0.371 4.691 4.320 0.000 0.000 0.248 6 A C -0.372 177.151 177.584 -0.101 0.000 1.082 6 A CA -0.423 51.519 52.037 -0.158 0.000 0.789 6 A CB 0.473 19.180 19.000 -0.489 0.000 1.025 6 A HN 0.357 nan 8.150 nan 0.000 0.490 7 V N 3.747 123.676 119.914 0.025 0.000 2.445 7 V HA 0.265 4.385 4.120 0.000 0.000 0.283 7 V C -0.673 175.450 176.094 0.048 0.000 1.014 7 V CA 0.064 62.437 62.300 0.121 0.000 0.852 7 V CB 0.851 32.813 31.823 0.231 0.000 1.021 7 V HN 0.704 nan 8.190 nan 0.000 0.435 8 I N 4.181 124.685 120.570 -0.110 0.000 2.330 8 I HA 0.559 4.729 4.170 0.000 0.000 0.286 8 I C 0.846 176.559 176.117 -0.673 0.000 1.025 8 I CA -0.244 60.877 61.300 -0.299 0.000 1.197 8 I CB 1.641 39.416 38.000 -0.375 0.000 1.358 8 I HN 0.649 nan 8.210 nan 0.000 0.467 9 G N 5.733 114.031 108.800 -0.837 0.000 2.347 9 G HA2 0.435 4.396 3.960 0.000 0.000 0.314 9 G HA3 0.435 4.396 3.960 0.000 0.000 0.314 9 G C -0.879 173.605 174.900 -0.694 0.000 1.126 9 G CA -0.273 43.926 45.100 -1.502 0.000 0.929 9 G HN 0.338 nan 8.290 nan 0.000 0.441 10 Y N 1.092 121.074 120.300 -0.531 0.000 2.480 10 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 10 Y C -0.100 175.630 175.900 -0.284 0.000 1.220 10 Y CA 0.465 58.402 58.100 -0.272 0.000 1.430 10 Y CB 0.993 39.398 38.460 -0.093 0.000 1.311 10 Y HN 0.534 nan 8.280 nan 0.000 0.575 11 Y N 5.059 125.208 120.300 -0.253 0.000 2.349 11 Y HA 0.339 4.889 4.550 0.000 0.000 0.324 11 Y C -1.868 173.803 175.900 -0.380 0.000 1.005 11 Y CA -1.950 56.032 58.100 -0.196 0.000 1.240 11 Y CB 0.294 38.739 38.460 -0.026 0.000 1.117 11 Y HN 0.485 nan 8.280 nan 0.000 0.463 12 F N 8.674 127.890 119.950 -1.223 0.000 2.391 12 F HA 0.558 5.085 4.527 0.000 0.000 0.359 12 F C -1.136 174.098 175.800 -0.944 0.000 1.122 12 F CA -1.432 55.850 58.000 -1.196 0.000 1.120 12 F CB 0.537 38.710 39.000 -1.378 0.000 1.142 12 F HN 0.506 nan 8.300 nan 0.000 0.483 13 I N 9.380 129.276 120.570 -1.123 0.000 2.476 13 I HA 0.435 4.605 4.170 0.000 0.000 0.281 13 I C -2.601 173.074 176.117 -0.737 0.000 1.040 13 I CA -2.569 58.246 61.300 -0.809 0.000 1.094 13 I CB 1.451 39.261 38.000 -0.316 0.000 1.219 13 I HN 0.394 nan 8.210 nan 0.000 0.450 14 P HA 0.115 nan 4.420 nan 0.000 0.268 14 P C 0.689 177.914 177.300 -0.125 0.000 1.208 14 P CA -0.045 62.747 63.100 -0.515 0.000 0.777 14 P CB 0.585 32.043 31.700 -0.403 0.000 0.875 15 T N 0.581 115.148 114.554 0.020 0.000 2.653 15 T HA -0.233 4.117 4.350 0.000 0.000 0.268 15 T C 1.623 176.367 174.700 0.074 0.000 1.035 15 T CA 2.128 64.300 62.100 0.119 0.000 1.154 15 T CB -0.813 68.155 68.868 0.168 0.000 0.862 15 T HN 0.532 nan 8.240 nan 0.000 0.441 16 N N 0.744 119.465 118.700 0.035 0.000 2.166 16 N HA -0.099 4.641 4.740 0.000 0.000 0.186 16 N C 1.958 177.492 175.510 0.040 0.000 1.019 16 N CA 1.285 54.355 53.050 0.033 0.000 0.856 16 N CB -0.151 38.345 38.487 0.015 0.000 0.993 16 N HN 0.495 nan 8.380 nan 0.000 0.426 17 Q N -0.516 119.300 119.800 0.026 0.000 2.172 17 Q HA 0.014 4.355 4.340 0.000 0.000 0.200 17 Q C 2.004 178.110 176.000 0.177 0.000 0.964 17 Q CA 0.846 56.692 55.803 0.072 0.000 0.855 17 Q CB 0.091 28.848 28.738 0.031 0.000 0.918 17 Q HN 0.490 nan 8.270 nan 0.000 0.444 18 I N 1.264 121.924 120.570 0.150 0.000 2.179 18 I HA -0.281 3.889 4.170 0.000 0.000 0.242 18 I C 1.577 177.773 176.117 0.132 0.000 1.088 18 I CA 0.873 62.270 61.300 0.162 0.000 1.357 18 I CB -0.271 37.811 38.000 0.136 0.000 1.051 18 I HN 0.201 nan 8.210 nan 0.000 0.409 19 N N 0.961 119.716 118.700 0.091 0.000 2.381 19 N HA -0.112 4.628 4.740 0.000 0.000 0.182 19 N C 0.711 176.266 175.510 0.074 0.000 1.025 19 N CA 0.963 54.052 53.050 0.064 0.000 0.888 19 N CB -0.326 38.191 38.487 0.049 0.000 0.965 19 N HN 0.426 nan 8.380 nan 0.000 0.438 20 N N -0.202 118.553 118.700 0.091 0.000 2.338 20 N HA -0.026 4.715 4.740 0.000 0.000 0.251 20 N C -0.632 174.931 175.510 0.088 0.000 1.199 20 N CA -0.292 52.799 53.050 0.069 0.000 0.879 20 N CB 0.297 38.807 38.487 0.038 0.000 1.159 20 N HN 0.182 nan 8.380 nan 0.000 0.514 21 Y N 2.296 122.609 120.300 0.023 0.000 2.810 21 Y HA -0.022 4.528 4.550 0.000 0.000 0.332 21 Y C 0.666 176.584 175.900 0.029 0.000 1.243 21 Y CA 0.878 59.000 58.100 0.037 0.000 1.537 21 Y CB 0.406 38.895 38.460 0.048 0.000 1.265 21 Y HN -0.081 nan 8.280 nan 0.000 0.572 22 T N 4.699 118.850 114.554 -0.672 0.000 2.885 22 T HA 0.322 4.672 4.350 0.000 0.000 0.322 22 T C -0.519 173.831 174.700 -0.582 0.000 1.387 22 T CA -0.717 61.110 62.100 -0.455 0.000 1.041 22 T CB 1.176 69.924 68.868 -0.200 0.000 1.287 22 T HN 0.730 nan 8.240 nan 0.000 0.491 23 E N 1.585 121.585 120.200 -0.333 0.000 2.558 23 E HA 0.161 4.511 4.350 0.000 0.000 0.205 23 E C 0.580 177.101 176.600 -0.132 0.000 1.006 23 E CA 0.039 56.304 56.400 -0.224 0.000 0.961 23 E CB 0.627 30.262 29.700 -0.109 0.000 1.044 23 E HN 0.726 nan 8.360 nan 0.000 0.465 24 T N -2.466 112.015 114.554 -0.122 0.000 3.170 24 T HA 0.122 4.473 4.350 0.000 0.000 0.288 24 T C -0.049 174.607 174.700 -0.073 0.000 0.992 24 T CA -0.456 61.596 62.100 -0.081 0.000 0.909 24 T CB 0.369 69.201 68.868 -0.060 0.000 1.133 24 T HN -0.154 nan 8.240 nan 0.000 0.530 25 D N 0.526 120.873 120.400 -0.088 0.000 2.364 25 D HA 0.298 4.939 4.640 0.000 0.000 0.251 25 D C 0.800 177.063 176.300 -0.062 0.000 1.282 25 D CA -0.244 53.716 54.000 -0.067 0.000 0.927 25 D CB 1.561 42.324 40.800 -0.062 0.000 1.267 25 D HN -0.066 nan 8.370 nan 0.000 0.531 26 T N 0.092 114.617 114.554 -0.049 0.000 2.897 26 T HA -0.129 4.222 4.350 0.000 0.000 0.271 26 T C 1.844 176.532 174.700 -0.019 0.000 1.084 26 T CA 1.776 63.858 62.100 -0.031 0.000 1.123 26 T CB 0.139 68.991 68.868 -0.026 0.000 0.865 26 T HN 0.459 nan 8.240 nan 0.000 0.496 27 S N 0.074 115.759 115.700 -0.024 0.000 2.461 27 S HA 0.020 4.490 4.470 0.000 0.000 0.228 27 S C 1.935 176.524 174.600 -0.019 0.000 1.005 27 S CA 0.338 58.526 58.200 -0.020 0.000 0.942 27 S CB -0.230 62.958 63.200 -0.020 0.000 0.776 27 S HN 0.326 nan 8.310 nan 0.000 0.514 28 V N 0.525 120.424 119.914 -0.026 0.000 2.521 28 V HA 0.265 4.386 4.120 0.000 0.000 0.239 28 V C 0.599 176.681 176.094 -0.021 0.000 1.053 28 V CA 0.542 62.827 62.300 -0.025 0.000 1.073 28 V CB 0.295 32.095 31.823 -0.038 0.000 0.746 28 V HN 0.412 nan 8.190 nan 0.000 0.476 29 V N 1.749 121.641 119.914 -0.037 0.000 2.327 29 V HA 0.287 4.407 4.120 0.000 0.000 0.272 29 V C -1.816 174.293 176.094 0.025 0.000 1.019 29 V CA -0.933 61.360 62.300 -0.011 0.000 0.814 29 V CB 1.102 32.860 31.823 -0.109 0.000 1.040 29 V HN 0.308 nan 8.190 nan 0.000 0.440 30 P HA -0.145 nan 4.420 nan 0.000 0.216 30 P C 0.252 177.665 177.300 0.187 0.000 1.150 30 P CA 1.539 64.702 63.100 0.105 0.000 0.843 30 P CB 0.172 31.942 31.700 0.117 0.000 0.787 31 F N 0.170 120.181 119.950 0.101 0.000 2.809 31 F HA 0.377 4.904 4.527 0.000 0.000 0.369 31 F C -2.566 173.396 175.800 0.270 0.000 1.225 31 F CA -2.806 55.296 58.000 0.170 0.000 1.201 31 F CB 1.102 40.230 39.000 0.213 0.000 1.527 31 F HN -0.192 nan 8.300 nan 0.000 0.565 32 P HA 0.059 nan 4.420 nan 0.000 0.274 32 P C 0.904 178.386 177.300 0.302 0.000 1.246 32 P CA -0.120 63.146 63.100 0.276 0.000 0.795 32 P CB 1.901 33.603 31.700 0.004 0.000 1.006 33 V N 1.046 121.207 119.914 0.411 0.000 2.594 33 V HA -0.218 3.902 4.120 0.000 0.000 0.253 33 V C 2.547 178.706 176.094 0.109 0.000 1.069 33 V CA 2.519 64.936 62.300 0.196 0.000 1.082 33 V CB -1.736 30.182 31.823 0.159 0.000 0.680 33 V HN 0.701 nan 8.190 nan 0.000 0.469 34 S N 0.645 116.407 115.700 0.103 0.000 2.469 34 S HA -0.197 4.273 4.470 0.000 0.000 0.238 34 S C 1.664 176.241 174.600 -0.037 0.000 0.998 34 S CA 1.399 59.618 58.200 0.032 0.000 0.957 34 S CB -0.640 62.570 63.200 0.017 0.000 0.764 34 S HN 0.582 nan 8.310 nan 0.000 0.514 35 N N 1.473 120.102 118.700 -0.118 0.000 2.381 35 N HA 0.137 4.877 4.740 0.000 0.000 0.182 35 N C 0.126 175.598 175.510 -0.063 0.000 1.025 35 N CA 0.607 53.511 53.050 -0.243 0.000 0.888 35 N CB -0.396 37.605 38.487 -0.810 0.000 0.965 35 N HN 0.558 nan 8.380 nan 0.000 0.438 36 I N 1.562 122.151 120.570 0.031 0.000 2.281 36 I HA 0.066 4.237 4.170 0.000 0.000 0.293 36 I C 0.702 176.845 176.117 0.043 0.000 1.085 36 I CA -0.449 60.899 61.300 0.080 0.000 1.257 36 I CB 0.307 38.369 38.000 0.104 0.000 1.430 36 I HN -0.003 nan 8.210 nan 0.000 0.489 37 T N 2.967 117.532 114.554 0.018 0.000 2.788 37 T HA 0.280 4.630 4.350 0.000 0.000 0.280 37 T C -1.788 172.881 174.700 -0.052 0.000 0.984 37 T CA -1.586 60.496 62.100 -0.030 0.000 0.972 37 T CB 1.155 69.998 68.868 -0.042 0.000 1.039 37 T HN 0.209 nan 8.240 nan 0.000 0.530 38 P HA 0.002 nan 4.420 nan 0.000 0.216 38 P C 1.596 178.854 177.300 -0.069 0.000 1.150 38 P CA 1.438 64.376 63.100 -0.270 0.000 0.837 38 P CB -0.318 31.032 31.700 -0.584 0.000 0.786 39 A N -0.033 122.754 122.820 -0.054 0.000 1.898 39 A HA -0.203 4.118 4.320 0.000 0.000 0.216 39 A C 2.071 179.669 177.584 0.023 0.000 1.181 39 A CA 1.614 53.645 52.037 -0.010 0.000 0.620 39 A CB -0.932 18.059 19.000 -0.014 0.000 0.819 39 A HN 0.138 nan 8.150 nan 0.000 0.442 40 K N -0.273 120.147 120.400 0.034 0.000 2.097 40 K HA 0.008 4.328 4.320 0.000 0.000 0.205 40 K C 2.247 178.902 176.600 0.091 0.000 1.050 40 K CA 0.943 57.273 56.287 0.072 0.000 0.938 40 K CB -0.291 32.265 32.500 0.094 0.000 0.718 40 K HN 0.428 nan 8.250 nan 0.000 0.442 41 A N 2.018 124.890 122.820 0.086 0.000 1.972 41 A HA -0.185 4.135 4.320 0.000 0.000 0.219 41 A C 1.784 179.423 177.584 0.091 0.000 1.169 41 A CA 1.447 53.545 52.037 0.102 0.000 0.635 41 A CB -0.254 18.831 19.000 0.142 0.000 0.810 41 A HN 0.201 nan 8.150 nan 0.000 0.446 42 K N -0.520 119.928 120.400 0.081 0.000 2.365 42 K HA -0.080 4.240 4.320 0.000 0.000 0.199 42 K C 1.804 178.447 176.600 0.073 0.000 1.045 42 K CA 1.088 57.417 56.287 0.070 0.000 0.962 42 K CB -0.068 32.467 32.500 0.058 0.000 0.759 42 K HN 0.614 nan 8.250 nan 0.000 0.469 43 Q N 0.160 120.010 119.800 0.084 0.000 2.451 43 Q HA 0.091 4.431 4.340 0.000 0.000 0.206 43 Q C -0.032 176.048 176.000 0.133 0.000 0.947 43 Q CA 0.307 56.169 55.803 0.098 0.000 0.937 43 Q CB 0.255 29.047 28.738 0.090 0.000 1.025 43 Q HN 0.204 nan 8.270 nan 0.000 0.511 44 L N -0.557 120.741 121.223 0.124 0.000 2.330 44 L HA 0.269 4.609 4.340 0.000 0.000 0.271 44 L C 1.127 178.042 176.870 0.076 0.000 1.013 44 L CA -0.303 54.612 54.840 0.126 0.000 0.816 44 L CB 1.728 43.857 42.059 0.116 0.000 1.287 44 L HN 0.010 nan 8.230 nan 0.000 0.435 45 T N -3.621 110.982 114.554 0.081 0.000 3.000 45 T HA 0.227 4.577 4.350 0.000 0.000 0.248 45 T C 0.247 174.837 174.700 -0.183 0.000 1.034 45 T CA 0.204 62.300 62.100 -0.006 0.000 1.060 45 T CB 0.047 68.965 68.868 0.084 0.000 0.983 45 T HN 0.532 nan 8.240 nan 0.000 0.482 46 H N -0.471 118.570 119.070 -0.047 0.000 2.894 46 H HA 0.690 5.246 4.556 0.000 0.000 0.367 46 H C -1.334 173.928 175.328 -0.109 0.000 1.144 46 H CA -0.916 55.093 56.048 -0.065 0.000 1.180 46 H CB 1.648 31.342 29.762 -0.113 0.000 1.758 46 H HN 0.150 nan 8.280 nan 0.000 0.541 47 I N 2.258 122.865 120.570 0.061 0.000 2.436 47 I HA 0.245 4.415 4.170 0.000 0.000 0.289 47 I C -0.594 175.530 176.117 0.011 0.000 1.010 47 I CA -0.825 60.475 61.300 -0.001 0.000 1.098 47 I CB 1.334 39.370 38.000 0.059 0.000 1.266 47 I HN 0.502 nan 8.210 nan 0.000 0.434 48 N N 6.588 125.188 118.700 -0.168 0.000 2.527 48 N HA 0.209 4.950 4.740 0.000 0.000 0.236 48 N C -0.629 174.869 175.510 -0.020 0.000 0.999 48 N CA -0.354 52.570 53.050 -0.209 0.000 0.935 48 N CB 0.703 38.717 38.487 -0.788 0.000 1.132 48 N HN 0.395 nan 8.380 nan 0.000 0.511 49 F N 1.910 121.909 119.950 0.082 0.000 2.578 49 F HA 0.112 4.640 4.527 0.000 0.000 0.376 49 F C 0.087 175.901 175.800 0.023 0.000 1.085 49 F CA 0.269 58.374 58.000 0.175 0.000 1.260 49 F CB 0.446 39.669 39.000 0.372 0.000 1.095 49 F HN 0.178 nan 8.300 nan 0.000 0.573 50 S N 6.341 121.468 115.700 -0.955 0.000 2.532 50 S HA 0.707 5.177 4.470 0.000 0.000 0.299 50 S C -1.314 172.889 174.600 -0.661 0.000 1.105 50 S CA -0.441 57.219 58.200 -0.899 0.000 1.018 50 S CB 1.124 63.542 63.200 -1.304 0.000 1.021 50 S HN 0.484 nan 8.310 nan 0.000 0.483 51 F N 1.268 121.249 119.950 0.052 0.000 2.599 51 F HA 0.638 5.165 4.527 0.000 0.000 0.311 51 F C -0.365 175.587 175.800 0.252 0.000 1.076 51 F CA -0.878 57.235 58.000 0.188 0.000 0.937 51 F CB 1.081 40.235 39.000 0.257 0.000 1.282 51 F HN 0.322 nan 8.300 nan 0.000 0.460 52 L N 0.900 122.351 121.223 0.379 0.000 2.397 52 L HA 0.585 4.925 4.340 0.000 0.000 0.266 52 L C -0.480 176.512 176.870 0.205 0.000 1.040 52 L CA -0.111 54.782 54.840 0.087 0.000 0.800 52 L CB 1.074 43.039 42.059 -0.156 0.000 1.324 52 L HN 0.631 nan 8.230 nan 0.000 0.469 53 D N -1.394 118.993 120.400 -0.022 0.000 2.744 53 D HA 0.520 5.160 4.640 0.000 0.000 0.304 53 D C -1.437 174.754 176.300 -0.181 0.000 1.179 53 D CA -0.354 53.555 54.000 -0.153 0.000 1.024 53 D CB 1.381 41.806 40.800 -0.627 0.000 1.453 53 D HN 0.240 nan 8.370 nan 0.000 0.529 54 I N 2.090 122.431 120.570 -0.381 0.000 2.406 54 I HA 0.317 4.487 4.170 0.000 0.000 0.290 54 I C -0.018 175.894 176.117 -0.343 0.000 0.999 54 I CA -0.884 60.154 61.300 -0.437 0.000 1.124 54 I CB 1.438 38.861 38.000 -0.962 0.000 1.289 54 I HN 0.346 nan 8.210 nan 0.000 0.441 55 N N 3.102 121.678 118.700 -0.207 0.000 2.495 55 N HA 0.136 4.876 4.740 0.000 0.000 0.294 55 N C 0.846 176.262 175.510 -0.157 0.000 1.276 55 N CA -0.527 52.429 53.050 -0.158 0.000 0.973 55 N CB 0.290 38.727 38.487 -0.083 0.000 1.143 55 N HN 0.518 nan 8.380 nan 0.000 0.589 56 S N -1.851 113.782 115.700 -0.111 0.000 2.481 56 S HA -0.114 4.356 4.470 0.000 0.000 0.231 56 S C 1.125 175.675 174.600 -0.083 0.000 0.996 56 S CA 0.718 58.858 58.200 -0.100 0.000 0.942 56 S CB -0.662 62.495 63.200 -0.071 0.000 0.768 56 S HN 0.653 nan 8.310 nan 0.000 0.520 57 N N 1.352 120.012 118.700 -0.067 0.000 2.461 57 N HA 0.174 4.914 4.740 0.000 0.000 0.188 57 N C 0.307 175.785 175.510 -0.053 0.000 1.134 57 N CA 0.167 53.189 53.050 -0.045 0.000 0.878 57 N CB -0.680 37.794 38.487 -0.022 0.000 0.972 57 N HN 0.521 nan 8.380 nan 0.000 0.456 58 L N -0.607 120.557 121.223 -0.098 0.000 3.730 58 L HA -0.245 4.095 4.340 0.000 0.000 0.410 58 L C -0.901 175.960 176.870 -0.015 0.000 1.234 58 L CA 0.539 55.301 54.840 -0.130 0.000 0.911 58 L CB -1.931 40.057 42.059 -0.119 0.000 1.942 58 L HN 0.297 nan 8.230 nan 0.000 0.860 59 E N -0.556 119.653 120.200 0.014 0.000 2.312 59 E HA 0.407 4.758 4.350 0.000 0.000 0.267 59 E C -0.389 176.280 176.600 0.116 0.000 0.894 59 E CA -0.781 55.694 56.400 0.126 0.000 0.773 59 E CB 2.768 32.505 29.700 0.061 0.000 1.241 59 E HN 0.278 nan 8.360 nan 0.000 0.432 60 C N 2.073 121.482 119.300 0.183 0.000 2.653 60 C HA 0.640 5.101 4.460 0.000 0.000 0.421 60 C C 0.044 175.053 174.990 0.031 0.000 1.334 60 C CA 0.238 59.334 59.018 0.129 0.000 1.885 60 C CB -1.531 26.274 27.740 0.108 0.000 2.645 60 C HN 0.669 nan 8.230 nan 0.000 0.601 61 A N 4.935 127.741 122.820 -0.022 0.000 2.601 61 A HA 0.663 4.983 4.320 0.000 0.000 0.291 61 A C -1.479 176.075 177.584 -0.050 0.000 1.075 61 A CA -0.681 51.352 52.037 -0.007 0.000 0.671 61 A CB 0.132 19.159 19.000 0.044 0.000 1.277 61 A HN 0.918 nan 8.150 nan 0.000 0.417 62 W N 0.873 122.156 121.300 -0.028 0.000 2.161 62 W HA 0.425 5.085 4.660 0.000 0.000 0.344 62 W C 0.596 177.129 176.519 0.024 0.000 1.262 62 W CA 0.959 58.312 57.345 0.013 0.000 1.270 62 W CB 0.488 29.936 29.460 -0.019 0.000 1.126 62 W HN 0.756 nan 8.180 nan 0.000 0.598 63 D N 2.288 122.886 120.400 0.331 0.000 2.458 63 D HA -0.004 4.637 4.640 0.000 0.000 0.243 63 D C -1.474 174.953 176.300 0.212 0.000 1.146 63 D CA -1.304 52.825 54.000 0.214 0.000 0.877 63 D CB 1.207 42.206 40.800 0.331 0.000 1.176 63 D HN -0.037 nan 8.370 nan 0.000 0.461 64 P HA -0.146 nan 4.420 nan 0.000 0.217 64 P C 0.769 178.128 177.300 0.098 0.000 1.148 64 P CA 1.824 64.986 63.100 0.103 0.000 0.834 64 P CB 0.067 31.809 31.700 0.069 0.000 0.783 65 A N -1.632 121.257 122.820 0.115 0.000 2.206 65 A HA 0.009 4.329 4.320 0.000 0.000 0.211 65 A C 0.957 178.596 177.584 0.092 0.000 1.158 65 A CA 0.727 52.823 52.037 0.098 0.000 0.761 65 A CB -1.275 17.791 19.000 0.110 0.000 0.801 65 A HN 0.137 nan 8.150 nan 0.000 0.473 66 T N 1.975 116.598 114.554 0.114 0.000 2.834 66 T HA 0.086 4.436 4.350 0.000 0.000 0.298 66 T C 0.278 174.967 174.700 -0.018 0.000 0.966 66 T CA -0.375 61.768 62.100 0.071 0.000 1.141 66 T CB 0.268 69.207 68.868 0.118 0.000 0.905 66 T HN 0.414 nan 8.240 nan 0.000 0.535 67 N N 2.622 121.297 118.700 -0.041 0.000 2.431 67 N HA -0.024 4.716 4.740 0.000 0.000 0.265 67 N C 0.733 176.154 175.510 -0.148 0.000 1.184 67 N CA -0.077 52.936 53.050 -0.062 0.000 0.943 67 N CB 1.109 39.574 38.487 -0.037 0.000 1.080 67 N HN 0.625 nan 8.380 nan 0.000 0.477 68 D N 3.731 124.043 120.400 -0.147 0.000 2.144 68 D HA -0.079 4.562 4.640 0.000 0.000 0.199 68 D C 1.656 177.842 176.300 -0.191 0.000 0.984 68 D CA 1.625 55.497 54.000 -0.212 0.000 0.834 68 D CB 0.245 40.975 40.800 -0.116 0.000 0.955 68 D HN 0.662 nan 8.370 nan 0.000 0.465 69 A N 0.474 123.217 122.820 -0.127 0.000 1.877 69 A HA -0.164 4.157 4.320 0.000 0.000 0.216 69 A C 2.108 179.616 177.584 -0.126 0.000 1.186 69 A CA 1.243 53.213 52.037 -0.111 0.000 0.620 69 A CB -0.394 18.562 19.000 -0.073 0.000 0.822 69 A HN 0.048 nan 8.150 nan 0.000 0.443 70 K N 0.059 120.389 120.400 -0.115 0.000 2.097 70 K HA -0.073 4.247 4.320 0.000 0.000 0.206 70 K C 2.241 178.724 176.600 -0.195 0.000 1.049 70 K CA 1.355 57.581 56.287 -0.102 0.000 0.933 70 K CB -0.854 31.622 32.500 -0.041 0.000 0.717 70 K HN 0.465 nan 8.250 nan 0.000 0.442 71 A N 1.593 124.224 122.820 -0.315 0.000 1.877 71 A HA -0.178 4.142 4.320 0.000 0.000 0.216 71 A C 2.248 179.594 177.584 -0.397 0.000 1.186 71 A CA 1.460 53.170 52.037 -0.545 0.000 0.620 71 A CB -0.415 17.842 19.000 -1.239 0.000 0.822 71 A HN 0.273 nan 8.150 nan 0.000 0.443 72 R N -0.678 119.669 120.500 -0.254 0.000 2.096 72 R HA -0.154 4.186 4.340 0.000 0.000 0.235 72 R C 1.971 178.171 176.300 -0.167 0.000 1.127 72 R CA 1.546 57.563 56.100 -0.139 0.000 0.968 72 R CB -0.423 29.793 30.300 -0.140 0.000 0.861 72 R HN 0.705 nan 8.270 nan 0.000 0.440 73 D N 0.083 120.383 120.400 -0.167 0.000 2.117 73 D HA -0.121 4.519 4.640 0.000 0.000 0.197 73 D C 1.712 177.888 176.300 -0.205 0.000 0.987 73 D CA 0.912 54.824 54.000 -0.146 0.000 0.829 73 D CB 0.204 40.942 40.800 -0.103 0.000 0.961 73 D HN -0.062 nan 8.370 nan 0.000 0.460 74 V N -0.242 119.493 119.914 -0.297 0.000 2.358 74 V HA -0.175 3.946 4.120 0.000 0.000 0.246 74 V C 2.537 178.518 176.094 -0.189 0.000 1.047 74 V CA 1.173 63.257 62.300 -0.361 0.000 1.035 74 V CB -0.197 31.416 31.823 -0.350 0.000 0.658 74 V HN 0.176 nan 8.190 nan 0.000 0.452 75 V N 0.695 120.476 119.914 -0.222 0.000 2.407 75 V HA -0.216 3.904 4.120 0.000 0.000 0.248 75 V C 2.304 178.279 176.094 -0.199 0.000 1.055 75 V CA 1.949 64.096 62.300 -0.255 0.000 1.049 75 V CB -0.859 30.732 31.823 -0.386 0.000 0.662 75 V HN 0.571 nan 8.190 nan 0.000 0.455 76 N N 0.453 119.051 118.700 -0.170 0.000 2.166 76 N HA -0.142 4.598 4.740 0.000 0.000 0.186 76 N C 1.950 177.410 175.510 -0.082 0.000 1.019 76 N CA 1.247 54.222 53.050 -0.126 0.000 0.856 76 N CB -0.353 38.070 38.487 -0.107 0.000 0.993 76 N HN 0.494 nan 8.380 nan 0.000 0.426 77 R N 0.366 120.824 120.500 -0.070 0.000 2.096 77 R HA 0.040 4.380 4.340 0.000 0.000 0.235 77 R C 2.187 178.481 176.300 -0.011 0.000 1.127 77 R CA 0.688 56.775 56.100 -0.022 0.000 0.968 77 R CB -0.261 30.040 30.300 0.002 0.000 0.861 77 R HN 0.210 nan 8.270 nan 0.000 0.440 78 L N -0.020 121.190 121.223 -0.022 0.000 2.044 78 L HA -0.132 4.208 4.340 0.000 0.000 0.205 78 L C 2.657 179.524 176.870 -0.005 0.000 1.075 78 L CA 1.690 56.531 54.840 0.003 0.000 0.747 78 L CB -0.746 41.349 42.059 0.059 0.000 0.903 78 L HN 0.345 nan 8.230 nan 0.000 0.435 79 T N -2.689 111.840 114.554 -0.042 0.000 2.962 79 T HA -0.063 4.288 4.350 0.000 0.000 0.270 79 T C 1.833 176.502 174.700 -0.052 0.000 1.088 79 T CA 0.788 62.861 62.100 -0.045 0.000 1.127 79 T CB -0.288 68.531 68.868 -0.082 0.000 0.883 79 T HN 0.289 nan 8.240 nan 0.000 0.493 80 A N 1.520 124.309 122.820 -0.052 0.000 2.067 80 A HA 0.230 4.550 4.320 0.000 0.000 0.219 80 A C 2.294 179.821 177.584 -0.094 0.000 1.158 80 A CA 0.838 52.834 52.037 -0.068 0.000 0.661 80 A CB -0.860 18.119 19.000 -0.035 0.000 0.801 80 A HN 0.577 nan 8.150 nan 0.000 0.452 81 L N -0.896 120.312 121.223 -0.025 0.000 2.265 81 L HA -0.176 4.165 4.340 0.000 0.000 0.215 81 L C 2.261 179.102 176.870 -0.049 0.000 1.117 81 L CA 1.236 56.093 54.840 0.029 0.000 0.782 81 L CB -0.357 41.744 42.059 0.070 0.000 0.914 81 L HN 0.341 nan 8.230 nan 0.000 0.441 82 K N 0.201 120.555 120.400 -0.078 0.000 2.280 82 K HA -0.096 4.224 4.320 0.000 0.000 0.202 82 K C 2.192 178.708 176.600 -0.140 0.000 1.047 82 K CA 1.035 57.276 56.287 -0.078 0.000 0.942 82 K CB -0.188 32.279 32.500 -0.055 0.000 0.739 82 K HN 0.293 nan 8.250 nan 0.000 0.457 83 A N 0.701 123.356 122.820 -0.276 0.000 2.070 83 A HA -0.164 4.156 4.320 0.000 0.000 0.220 83 A C 1.128 178.513 177.584 -0.332 0.000 1.159 83 A CA 1.296 53.132 52.037 -0.335 0.000 0.656 83 A CB -0.583 18.149 19.000 -0.447 0.000 0.800 83 A HN 0.416 nan 8.150 nan 0.000 0.453 84 H N -2.076 116.995 119.070 0.002 0.000 2.586 84 H HA 0.217 4.773 4.556 0.000 0.000 0.273 84 H C -0.125 175.207 175.328 0.007 0.000 0.997 84 H CA 0.284 56.335 56.048 0.005 0.000 1.177 84 H CB 0.326 30.093 29.762 0.009 0.000 1.471 84 H HN 0.426 nan 8.280 nan 0.000 0.538 85 N N 0.344 119.077 118.700 0.055 0.000 2.812 85 N HA 0.025 4.765 4.740 0.000 0.000 0.262 85 N C -2.405 173.105 175.510 -0.001 0.000 1.241 85 N CA -1.613 51.460 53.050 0.037 0.000 0.854 85 N CB 1.418 39.934 38.487 0.050 0.000 1.506 85 N HN -0.146 nan 8.380 nan 0.000 0.576 86 P HA -0.025 nan 4.420 nan 0.000 0.225 86 P C 0.454 177.737 177.300 -0.029 0.000 1.148 86 P CA 0.797 63.885 63.100 -0.020 0.000 0.779 86 P CB 0.502 32.194 31.700 -0.012 0.000 0.780 87 S N -0.729 114.955 115.700 -0.026 0.000 2.503 87 S HA 0.076 4.546 4.470 0.000 0.000 0.215 87 S C 0.849 175.395 174.600 -0.089 0.000 1.003 87 S CA -0.415 57.758 58.200 -0.045 0.000 0.910 87 S CB -0.475 62.710 63.200 -0.026 0.000 0.790 87 S HN 0.081 nan 8.310 nan 0.000 0.514 88 L N 3.301 124.484 121.223 -0.067 0.000 2.453 88 L HA 0.232 4.572 4.340 0.000 0.000 0.272 88 L C -0.011 176.801 176.870 -0.095 0.000 1.182 88 L CA 0.578 55.368 54.840 -0.084 0.000 0.858 88 L CB 0.198 42.243 42.059 -0.023 0.000 1.120 88 L HN 0.016 nan 8.230 nan 0.000 0.474 89 R N 5.728 126.140 120.500 -0.146 0.000 2.534 89 R HA 0.528 4.868 4.340 0.000 0.000 0.301 89 R C -1.181 175.160 176.300 0.069 0.000 0.961 89 R CA -0.943 55.129 56.100 -0.046 0.000 0.871 89 R CB 1.655 31.900 30.300 -0.093 0.000 1.170 89 R HN 0.480 nan 8.270 nan 0.000 0.446 90 I N 4.874 125.542 120.570 0.165 0.000 2.307 90 I HA 0.238 4.409 4.170 0.000 0.000 0.287 90 I C 0.326 176.711 176.117 0.447 0.000 1.054 90 I CA -0.220 61.245 61.300 0.276 0.000 1.218 90 I CB 0.577 38.733 38.000 0.260 0.000 1.398 90 I HN 0.514 nan 8.210 nan 0.000 0.475 91 M N 6.212 126.009 119.600 0.329 0.000 2.371 91 M HA 0.474 4.955 4.480 0.000 0.000 0.301 91 M C -0.303 176.088 176.300 0.151 0.000 1.173 91 M CA -0.455 54.989 55.300 0.239 0.000 1.020 91 M CB 1.246 33.895 32.600 0.082 0.000 1.490 91 M HN 0.370 nan 8.290 nan 0.000 0.485 92 F N -1.128 118.611 119.950 -0.351 0.000 2.551 92 F HA 0.725 5.252 4.527 0.000 0.000 0.316 92 F C -0.444 175.240 175.800 -0.194 0.000 1.089 92 F CA -1.110 56.558 58.000 -0.552 0.000 0.915 92 F CB 1.288 39.391 39.000 -1.494 0.000 1.186 92 F HN 0.474 nan 8.300 nan 0.000 0.456 93 S N 3.834 119.545 115.700 0.018 0.000 2.451 93 S HA 0.711 5.182 4.470 0.000 0.000 0.301 93 S C -0.765 174.040 174.600 0.342 0.000 1.116 93 S CA -0.667 57.621 58.200 0.147 0.000 1.093 93 S CB 0.432 63.885 63.200 0.422 0.000 1.017 93 S HN 0.625 nan 8.310 nan 0.000 0.482 94 I N 5.065 125.781 120.570 0.245 0.000 2.321 94 I HA 0.599 4.770 4.170 0.000 0.000 0.291 94 I C 1.078 177.385 176.117 0.317 0.000 0.998 94 I CA -0.026 61.458 61.300 0.307 0.000 1.227 94 I CB 0.786 38.936 38.000 0.250 0.000 1.368 94 I HN 0.988 nan 8.210 nan 0.000 0.466 95 G N 4.323 113.283 108.800 0.266 0.000 2.460 95 G HA2 0.315 4.276 3.960 0.000 0.000 0.208 95 G HA3 0.315 4.276 3.960 0.000 0.000 0.208 95 G C 0.030 174.440 174.900 -0.818 0.000 1.185 95 G CA 0.076 45.122 45.100 -0.090 0.000 1.262 95 G HN 1.451 nan 8.290 nan 0.000 0.522 96 G N -1.784 106.336 108.800 -1.134 0.000 2.699 96 G HA2 0.074 4.035 3.960 0.000 0.000 0.686 96 G HA3 0.074 4.035 3.960 0.000 0.000 0.686 96 G C 0.695 175.089 174.900 -0.843 0.000 1.301 96 G CA 0.498 44.620 45.100 -1.629 0.000 0.816 96 G HN 1.915 nan 8.290 nan 0.000 0.595 97 W N 0.484 121.320 121.300 -0.773 0.000 2.355 97 W HA -0.164 4.496 4.660 0.000 0.000 0.309 97 W C 2.044 178.314 176.519 -0.416 0.000 1.206 97 W CA 2.561 59.572 57.345 -0.557 0.000 1.284 97 W CB -0.335 28.837 29.460 -0.481 0.000 1.145 97 W HN 0.703 nan 8.180 nan 0.000 0.502 98 Y N 0.647 120.670 120.300 -0.461 0.000 2.097 98 Y HA -0.349 4.202 4.550 0.000 0.000 0.282 98 Y C 2.490 178.173 175.900 -0.362 0.000 1.152 98 Y CA 2.801 60.663 58.100 -0.396 0.000 1.136 98 Y CB -1.308 36.954 38.460 -0.330 0.000 0.975 98 Y HN -0.103 nan 8.280 nan 0.000 0.498 99 Y N -0.626 119.411 120.300 -0.438 0.000 2.220 99 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 99 Y C 2.884 178.424 175.900 -0.599 0.000 1.129 99 Y CA 1.201 59.033 58.100 -0.446 0.000 1.161 99 Y CB -1.137 37.202 38.460 -0.201 0.000 0.997 99 Y HN 0.296 nan 8.280 nan 0.000 0.522 100 S N -0.071 115.241 115.700 -0.647 0.000 2.524 100 S HA 0.063 4.533 4.470 0.000 0.000 0.215 100 S C 0.420 174.600 174.600 -0.701 0.000 0.986 100 S CA -0.338 57.303 58.200 -0.931 0.000 0.911 100 S CB -1.234 61.167 63.200 -1.332 0.000 0.805 100 S HN 0.513 nan 8.310 nan 0.000 0.501 101 N N 1.650 119.788 118.700 -0.938 0.000 2.340 101 N HA 0.055 4.795 4.740 0.000 0.000 0.236 101 N C 0.204 175.266 175.510 -0.747 0.000 1.296 101 N CA 0.140 52.529 53.050 -1.101 0.000 0.896 101 N CB 0.161 37.301 38.487 -2.244 0.000 1.127 101 N HN -0.162 nan 8.380 nan 0.000 0.442 102 D N -0.021 119.969 120.400 -0.683 0.000 2.172 102 D HA -0.132 4.508 4.640 0.000 0.000 0.196 102 D C 0.974 176.883 176.300 -0.650 0.000 0.999 102 D CA 1.441 54.911 54.000 -0.883 0.000 0.856 102 D CB -0.117 40.426 40.800 -0.427 0.000 0.934 102 D HN 0.433 nan 8.370 nan 0.000 0.453 103 L N -0.230 120.728 121.223 -0.442 0.000 2.700 103 L HA 0.307 4.647 4.340 0.000 0.000 0.234 103 L C 1.319 177.998 176.870 -0.317 0.000 1.156 103 L CA -0.140 54.525 54.840 -0.291 0.000 0.946 103 L CB 0.005 41.955 42.059 -0.180 0.000 1.216 103 L HN -0.161 nan 8.230 nan 0.000 0.493 104 G N -0.671 107.868 108.800 -0.435 0.000 2.636 104 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 104 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 104 G C 1.305 176.014 174.900 -0.317 0.000 1.216 104 G CA 0.150 44.968 45.100 -0.470 0.000 0.854 104 G HN 0.097 nan 8.290 nan 0.000 0.572 105 V N -1.739 117.957 119.914 -0.363 0.000 2.594 105 V HA -0.040 4.081 4.120 0.000 0.000 0.253 105 V C 1.765 177.778 176.094 -0.136 0.000 1.069 105 V CA 2.149 64.323 62.300 -0.210 0.000 1.082 105 V CB -0.262 31.453 31.823 -0.179 0.000 0.680 105 V HN 0.431 nan 8.190 nan 0.000 0.469 106 S N -1.274 114.347 115.700 -0.132 0.000 2.650 106 S HA 0.212 4.683 4.470 0.000 0.000 0.240 106 S C 1.421 176.007 174.600 -0.023 0.000 1.007 106 S CA 0.043 58.194 58.200 -0.080 0.000 0.984 106 S CB -0.539 62.620 63.200 -0.069 0.000 0.910 106 S HN 0.788 nan 8.310 nan 0.000 0.509 107 H N 2.570 121.525 119.070 -0.192 0.000 2.321 107 H HA -0.192 4.364 4.556 0.000 0.000 0.295 107 H C 2.168 177.401 175.328 -0.158 0.000 1.102 107 H CA 1.953 57.860 56.048 -0.235 0.000 1.266 107 H CB -0.133 29.476 29.762 -0.255 0.000 1.363 107 H HN 0.473 nan 8.280 nan 0.000 0.492 108 A N 1.155 123.870 122.820 -0.175 0.000 1.978 108 A HA -0.223 4.098 4.320 0.000 0.000 0.220 108 A C 2.219 179.631 177.584 -0.287 0.000 1.170 108 A CA 1.680 53.588 52.037 -0.214 0.000 0.636 108 A CB -0.386 18.554 19.000 -0.100 0.000 0.810 108 A HN 0.556 nan 8.150 nan 0.000 0.448 109 N N -1.036 117.490 118.700 -0.290 0.000 2.188 109 N HA -0.143 4.598 4.740 0.000 0.000 0.184 109 N C 1.433 176.559 175.510 -0.641 0.000 1.018 109 N CA 1.585 54.394 53.050 -0.402 0.000 0.858 109 N CB -0.597 37.644 38.487 -0.410 0.000 0.989 109 N HN 0.654 nan 8.380 nan 0.000 0.426 110 Y N 1.079 120.903 120.300 -0.793 0.000 2.133 110 Y HA -0.065 4.485 4.550 0.000 0.000 0.287 110 Y C 2.544 177.862 175.900 -0.971 0.000 1.134 110 Y CA 0.576 57.969 58.100 -1.177 0.000 1.133 110 Y CB -0.857 36.379 38.460 -2.040 0.000 0.987 110 Y HN -0.200 nan 8.280 nan 0.000 0.502 111 V N 0.726 120.262 119.914 -0.630 0.000 2.287 111 V HA -0.326 3.794 4.120 0.000 0.000 0.248 111 V C 1.935 177.937 176.094 -0.155 0.000 1.053 111 V CA 2.203 64.364 62.300 -0.232 0.000 1.027 111 V CB -0.585 31.112 31.823 -0.210 0.000 0.646 111 V HN 0.490 nan 8.190 nan 0.000 0.447 112 N N 0.195 118.763 118.700 -0.221 0.000 2.270 112 N HA -0.024 4.716 4.740 0.000 0.000 0.181 112 N C 1.871 177.279 175.510 -0.171 0.000 1.016 112 N CA 1.397 54.353 53.050 -0.157 0.000 0.870 112 N CB -0.335 38.060 38.487 -0.152 0.000 0.979 112 N HN 0.489 nan 8.380 nan 0.000 0.431 113 A N 0.853 123.495 122.820 -0.297 0.000 1.972 113 A HA -0.089 4.231 4.320 0.000 0.000 0.219 113 A C 2.105 179.583 177.584 -0.176 0.000 1.169 113 A CA 1.588 53.435 52.037 -0.317 0.000 0.635 113 A CB -0.510 18.071 19.000 -0.699 0.000 0.810 113 A HN 0.214 nan 8.150 nan 0.000 0.446 114 V N -3.454 116.393 119.914 -0.112 0.000 3.649 114 V HA 0.149 4.269 4.120 0.000 0.000 0.275 114 V C 1.525 177.657 176.094 0.064 0.000 1.281 114 V CA 0.925 63.251 62.300 0.044 0.000 1.143 114 V CB -0.498 31.447 31.823 0.204 0.000 0.892 114 V HN 0.402 nan 8.190 nan 0.000 0.441 115 K N 1.778 122.192 120.400 0.024 0.000 2.057 115 K HA -0.026 4.295 4.320 0.000 0.000 0.207 115 K C 1.155 177.774 176.600 0.031 0.000 1.049 115 K CA 1.863 58.167 56.287 0.029 0.000 0.931 115 K CB -0.117 32.386 32.500 0.005 0.000 0.714 115 K HN 0.798 nan 8.250 nan 0.000 0.440 116 T N -3.852 110.718 114.554 0.026 0.000 2.887 116 T HA 0.263 4.613 4.350 0.000 0.000 0.292 116 T C -2.513 172.206 174.700 0.032 0.000 1.087 116 T CA -2.009 60.107 62.100 0.026 0.000 1.009 116 T CB 1.949 70.827 68.868 0.017 0.000 1.203 116 T HN -0.301 nan 8.240 nan 0.000 0.518 117 P HA -0.033 nan 4.420 nan 0.000 0.215 117 P C 1.655 178.972 177.300 0.029 0.000 1.153 117 P CA 1.792 64.909 63.100 0.028 0.000 0.853 117 P CB -0.274 31.438 31.700 0.021 0.000 0.788 118 A N -0.061 122.773 122.820 0.023 0.000 1.902 118 A HA -0.189 4.132 4.320 0.000 0.000 0.217 118 A C 2.402 180.003 177.584 0.030 0.000 1.181 118 A CA 2.383 54.433 52.037 0.022 0.000 0.623 118 A CB -1.635 17.374 19.000 0.014 0.000 0.818 118 A HN 0.337 nan 8.150 nan 0.000 0.443 119 S N -0.098 115.619 115.700 0.029 0.000 2.368 119 S HA -0.169 4.301 4.470 0.000 0.000 0.224 119 S C 2.034 176.683 174.600 0.081 0.000 1.029 119 S CA 1.127 59.347 58.200 0.034 0.000 0.988 119 S CB -0.500 62.701 63.200 0.002 0.000 0.838 119 S HN 0.592 nan 8.310 nan 0.000 0.462 120 R N 1.538 122.089 120.500 0.085 0.000 2.091 120 R HA 0.031 4.371 4.340 0.000 0.000 0.238 120 R C 2.793 179.166 176.300 0.121 0.000 1.136 120 R CA 1.349 57.532 56.100 0.138 0.000 0.959 120 R CB -0.874 29.487 30.300 0.101 0.000 0.856 120 R HN 0.589 nan 8.270 nan 0.000 0.437 121 A N 1.556 124.415 122.820 0.066 0.000 1.877 121 A HA -0.228 4.092 4.320 0.000 0.000 0.216 121 A C 2.098 179.700 177.584 0.030 0.000 1.186 121 A CA 1.617 53.675 52.037 0.034 0.000 0.620 121 A CB -0.410 18.602 19.000 0.021 0.000 0.822 121 A HN 0.249 nan 8.150 nan 0.000 0.443 122 K N -1.560 118.870 120.400 0.050 0.000 2.026 122 K HA -0.172 4.148 4.320 0.000 0.000 0.208 122 K C 1.849 178.492 176.600 0.072 0.000 1.048 122 K CA 1.731 58.046 56.287 0.047 0.000 0.929 122 K CB -0.356 32.172 32.500 0.048 0.000 0.713 122 K HN 0.396 nan 8.250 nan 0.000 0.439 123 F N 1.412 121.340 119.950 -0.036 0.000 2.075 123 F HA -0.109 4.418 4.527 0.000 0.000 0.297 123 F C 2.014 177.798 175.800 -0.026 0.000 1.113 123 F CA 1.514 59.486 58.000 -0.047 0.000 1.218 123 F CB -0.851 38.108 39.000 -0.067 0.000 0.984 123 F HN 0.092 nan 8.300 nan 0.000 0.472 124 A N 0.208 122.865 122.820 -0.272 0.000 1.908 124 A HA -0.280 4.040 4.320 0.000 0.000 0.218 124 A C 2.135 179.569 177.584 -0.251 0.000 1.181 124 A CA 2.069 53.893 52.037 -0.355 0.000 0.627 124 A CB -1.050 17.871 19.000 -0.132 0.000 0.818 124 A HN 0.645 nan 8.150 nan 0.000 0.445 125 Q N 0.037 119.757 119.800 -0.134 0.000 2.170 125 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 125 Q C 2.393 178.336 176.000 -0.095 0.000 0.976 125 Q CA 1.829 57.578 55.803 -0.090 0.000 0.858 125 Q CB -0.270 28.441 28.738 -0.045 0.000 0.907 125 Q HN 0.883 nan 8.270 nan 0.000 0.433 126 S N -0.673 114.957 115.700 -0.116 0.000 2.406 126 S HA -0.125 4.345 4.470 0.000 0.000 0.228 126 S C 2.084 176.629 174.600 -0.092 0.000 1.020 126 S CA 0.844 58.999 58.200 -0.075 0.000 0.965 126 S CB -0.547 62.636 63.200 -0.029 0.000 0.798 126 S HN 0.414 nan 8.310 nan 0.000 0.488 127 C N 1.235 120.406 119.300 -0.216 0.000 2.453 127 C HA 0.050 4.510 4.460 0.000 0.000 0.277 127 C C 2.792 177.814 174.990 0.054 0.000 1.262 127 C CA 0.646 59.616 59.018 -0.080 0.000 1.718 127 C CB -1.384 26.174 27.740 -0.304 0.000 2.031 127 C HN 0.526 nan 8.230 nan 0.000 0.480 128 V N 0.915 120.799 119.914 -0.050 0.000 2.343 128 V HA -0.217 3.903 4.120 0.000 0.000 0.247 128 V C 2.691 178.767 176.094 -0.030 0.000 1.051 128 V CA 2.007 64.275 62.300 -0.053 0.000 1.036 128 V CB -0.779 30.986 31.823 -0.096 0.000 0.654 128 V HN 0.497 nan 8.190 nan 0.000 0.451 129 R N -0.135 120.351 120.500 -0.023 0.000 2.080 129 R HA -0.163 4.177 4.340 0.000 0.000 0.236 129 R C 2.324 178.649 176.300 0.042 0.000 1.137 129 R CA 1.882 57.982 56.100 -0.001 0.000 0.943 129 R CB -0.264 30.039 30.300 0.004 0.000 0.846 129 R HN 0.329 nan 8.270 nan 0.000 0.431 130 I N 1.207 121.810 120.570 0.055 0.000 2.208 130 I HA -0.336 3.834 4.170 0.000 0.000 0.245 130 I C 2.556 178.726 176.117 0.088 0.000 1.097 130 I CA 1.412 62.766 61.300 0.090 0.000 1.363 130 I CB -1.011 36.894 38.000 -0.158 0.000 1.051 130 I HN 0.429 nan 8.210 nan 0.000 0.413 131 M N 0.349 119.972 119.600 0.038 0.000 2.080 131 M HA -0.253 4.228 4.480 0.000 0.000 0.260 131 M C 2.182 178.572 176.300 0.150 0.000 1.068 131 M CA 1.866 57.285 55.300 0.198 0.000 1.109 131 M CB -0.130 32.634 32.600 0.272 0.000 1.342 131 M HN 0.018 nan 8.290 nan 0.000 0.405 132 K N 0.132 120.553 120.400 0.035 0.000 2.103 132 K HA -0.134 4.186 4.320 0.000 0.000 0.204 132 K C 1.674 178.261 176.600 -0.021 0.000 1.052 132 K CA 1.450 57.734 56.287 -0.005 0.000 0.945 132 K CB -0.846 31.627 32.500 -0.045 0.000 0.722 132 K HN 0.436 nan 8.250 nan 0.000 0.443 133 D N 0.041 120.428 120.400 -0.021 0.000 2.117 133 D HA -0.170 4.470 4.640 0.000 0.000 0.197 133 D C 1.401 177.486 176.300 -0.360 0.000 0.987 133 D CA 1.342 55.238 54.000 -0.173 0.000 0.829 133 D CB 0.034 40.730 40.800 -0.174 0.000 0.961 133 D HN 0.207 nan 8.370 nan 0.000 0.460 134 Y N -1.157 119.104 120.300 -0.065 0.000 2.500 134 Y HA 0.325 4.875 4.550 0.000 0.000 0.270 134 Y C 1.795 177.480 175.900 -0.359 0.000 1.134 134 Y CA 0.502 58.484 58.100 -0.196 0.000 1.293 134 Y CB 0.707 39.085 38.460 -0.137 0.000 1.063 134 Y HN 0.100 nan 8.280 nan 0.000 0.534 135 G N -0.479 108.250 108.800 -0.119 0.000 2.130 135 G HA2 -0.258 3.703 3.960 0.000 0.000 0.216 135 G HA3 -0.258 3.703 3.960 0.000 0.000 0.216 135 G C -0.158 174.701 174.900 -0.068 0.000 0.999 135 G CA -0.566 44.469 45.100 -0.108 0.000 0.686 135 G HN 0.125 nan 8.290 nan 0.000 0.515 136 F N 0.452 120.480 119.950 0.129 0.000 2.378 136 F HA 0.457 4.985 4.527 0.000 0.000 0.319 136 F C 1.377 177.331 175.800 0.257 0.000 1.155 136 F CA -0.233 57.891 58.000 0.205 0.000 1.157 136 F CB 0.662 39.851 39.000 0.315 0.000 1.252 136 F HN -0.023 nan 8.300 nan 0.000 0.550 137 D N 0.118 120.824 120.400 0.510 0.000 2.398 137 D HA 0.285 4.925 4.640 0.000 0.000 0.210 137 D C 0.636 177.205 176.300 0.447 0.000 1.094 137 D CA 0.456 54.722 54.000 0.444 0.000 0.839 137 D CB 0.812 41.771 40.800 0.264 0.000 0.963 137 D HN 0.624 nan 8.370 nan 0.000 0.506 138 G N -0.388 108.638 108.800 0.376 0.000 2.349 138 G HA2 0.377 4.337 3.960 0.000 0.000 0.294 138 G HA3 0.377 4.337 3.960 0.000 0.000 0.294 138 G C -1.886 173.011 174.900 -0.005 0.000 1.380 138 G CA -0.543 44.687 45.100 0.215 0.000 0.811 138 G HN -0.069 nan 8.290 nan 0.000 0.519 139 V N 0.448 120.252 119.914 -0.183 0.000 2.588 139 V HA 0.640 4.761 4.120 0.000 0.000 0.304 139 V C -1.119 174.783 176.094 -0.320 0.000 1.042 139 V CA -0.505 61.460 62.300 -0.559 0.000 0.877 139 V CB 1.873 33.404 31.823 -0.487 0.000 0.996 139 V HN 0.890 nan 8.190 nan 0.000 0.425 140 D N 3.755 123.946 120.400 -0.348 0.000 2.502 140 D HA 0.534 5.174 4.640 0.000 0.000 0.249 140 D C -0.949 175.352 176.300 0.001 0.000 1.092 140 D CA -0.407 53.541 54.000 -0.086 0.000 0.839 140 D CB 1.257 42.047 40.800 -0.017 0.000 1.264 140 D HN 0.251 nan 8.370 nan 0.000 0.511 141 I N 3.333 123.971 120.570 0.112 0.000 2.321 141 I HA 0.242 4.413 4.170 0.000 0.000 0.291 141 I C -0.171 176.102 176.117 0.261 0.000 0.998 141 I CA -0.544 60.895 61.300 0.232 0.000 1.227 141 I CB 1.286 39.487 38.000 0.336 0.000 1.368 141 I HN 0.481 nan 8.210 nan 0.000 0.466 142 D N 7.082 127.620 120.400 0.230 0.000 2.634 142 D HA 0.068 4.708 4.640 0.000 0.000 0.318 142 D C -0.976 175.285 176.300 -0.065 0.000 1.226 142 D CA -0.322 53.732 54.000 0.090 0.000 0.899 142 D CB 0.297 41.165 40.800 0.113 0.000 1.025 142 D HN 0.351 nan 8.370 nan 0.000 0.501 143 W N 2.638 123.779 121.300 -0.265 0.000 2.332 143 W HA 0.399 5.059 4.660 0.000 0.000 0.306 143 W C -0.744 175.357 176.519 -0.697 0.000 1.149 143 W CA -1.027 56.016 57.345 -0.502 0.000 1.271 143 W CB 0.424 29.681 29.460 -0.339 0.000 1.243 143 W HN 0.167 nan 8.180 nan 0.000 0.459 144 E N 6.431 126.328 120.200 -0.505 0.000 2.267 144 E HA 0.248 4.599 4.350 0.000 0.000 0.241 144 E C -1.495 174.699 176.600 -0.677 0.000 0.950 144 E CA -0.267 55.297 56.400 -1.394 0.000 0.776 144 E CB 0.750 29.697 29.700 -1.255 0.000 1.207 144 E HN 0.274 nan 8.360 nan 0.000 0.436 145 Y N 0.473 120.673 120.300 -0.168 0.000 2.609 145 Y HA 0.295 4.845 4.550 0.000 0.000 0.336 145 Y C -2.408 173.033 175.900 -0.765 0.000 1.129 145 Y CA -2.744 55.079 58.100 -0.462 0.000 1.040 145 Y CB 1.331 39.686 38.460 -0.175 0.000 1.310 145 Y HN 0.250 nan 8.280 nan 0.000 0.460 146 P HA 0.063 nan 4.420 nan 0.000 0.268 146 P C -1.022 176.045 177.300 -0.389 0.000 1.205 146 P CA -0.033 62.279 63.100 -1.313 0.000 0.771 146 P CB 0.951 31.537 31.700 -1.857 0.000 0.858 147 Q N 1.503 121.211 119.800 -0.153 0.000 2.199 147 Q HA 0.350 4.690 4.340 0.000 0.000 0.232 147 Q C 1.565 177.549 176.000 -0.025 0.000 0.969 147 Q CA -0.687 55.107 55.803 -0.014 0.000 0.925 147 Q CB 0.635 29.406 28.738 0.055 0.000 1.198 147 Q HN 0.452 nan 8.270 nan 0.000 0.494 148 A N 1.116 123.937 122.820 0.002 0.000 1.884 148 A HA -0.270 4.050 4.320 0.000 0.000 0.219 148 A C 2.082 179.674 177.584 0.013 0.000 1.197 148 A CA 2.641 54.681 52.037 0.005 0.000 0.637 148 A CB -1.141 17.859 19.000 -0.000 0.000 0.827 148 A HN 0.835 nan 8.150 nan 0.000 0.450 149 A N -0.683 122.150 122.820 0.022 0.000 2.070 149 A HA -0.107 4.214 4.320 0.000 0.000 0.220 149 A C 1.763 179.374 177.584 0.043 0.000 1.159 149 A CA 1.644 53.701 52.037 0.033 0.000 0.656 149 A CB -0.418 18.605 19.000 0.039 0.000 0.800 149 A HN 0.692 nan 8.150 nan 0.000 0.453 150 E N -0.665 119.557 120.200 0.036 0.000 2.447 150 E HA 0.070 4.420 4.350 0.000 0.000 0.195 150 E C 1.572 178.192 176.600 0.034 0.000 1.028 150 E CA 0.324 56.758 56.400 0.057 0.000 0.876 150 E CB 0.128 29.876 29.700 0.079 0.000 0.885 150 E HN 0.366 nan 8.360 nan 0.000 0.500 151 V N 1.977 121.894 119.914 0.005 0.000 2.332 151 V HA -0.276 3.844 4.120 0.000 0.000 0.248 151 V C 1.591 177.764 176.094 0.132 0.000 1.055 151 V CA 2.020 64.355 62.300 0.059 0.000 1.038 151 V CB -0.380 31.480 31.823 0.061 0.000 0.651 151 V HN 0.236 nan 8.190 nan 0.000 0.450 152 D N 0.745 121.199 120.400 0.089 0.000 2.144 152 D HA -0.116 4.524 4.640 0.000 0.000 0.199 152 D C 2.208 178.566 176.300 0.097 0.000 0.984 152 D CA 1.659 55.707 54.000 0.079 0.000 0.834 152 D CB -0.603 40.231 40.800 0.056 0.000 0.955 152 D HN 0.484 nan 8.370 nan 0.000 0.465 153 G N 0.057 108.930 108.800 0.122 0.000 2.402 153 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 153 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 153 G C 1.473 176.494 174.900 0.201 0.000 1.162 153 G CA 0.265 45.448 45.100 0.139 0.000 0.777 153 G HN 0.219 nan 8.290 nan 0.000 0.539 154 F N 1.608 121.594 119.950 0.061 0.000 2.095 154 F HA -0.065 4.463 4.527 0.000 0.000 0.298 154 F C 2.453 178.279 175.800 0.043 0.000 1.104 154 F CA 1.193 59.233 58.000 0.066 0.000 1.232 154 F CB -0.333 38.614 39.000 -0.089 0.000 0.987 154 F HN 0.113 nan 8.300 nan 0.000 0.475 155 I N 0.227 120.797 120.570 0.000 0.000 2.163 155 I HA -0.334 3.837 4.170 0.000 0.000 0.243 155 I C 2.688 178.754 176.117 -0.085 0.000 1.085 155 I CA 1.409 62.640 61.300 -0.114 0.000 1.347 155 I CB -0.974 37.018 38.000 -0.013 0.000 1.044 155 I HN 0.234 nan 8.210 nan 0.000 0.408 156 A N 0.547 123.362 122.820 -0.009 0.000 1.933 156 A HA -0.149 4.171 4.320 0.000 0.000 0.218 156 A C 2.517 180.104 177.584 0.006 0.000 1.175 156 A CA 1.807 53.847 52.037 0.004 0.000 0.628 156 A CB -0.800 18.219 19.000 0.032 0.000 0.814 156 A HN 0.445 nan 8.150 nan 0.000 0.444 157 A N -0.250 122.587 122.820 0.028 0.000 1.898 157 A HA -0.006 4.314 4.320 0.000 0.000 0.216 157 A C 2.158 179.744 177.584 0.004 0.000 1.181 157 A CA 1.413 53.499 52.037 0.081 0.000 0.620 157 A CB -0.556 18.563 19.000 0.200 0.000 0.819 157 A HN 0.467 nan 8.150 nan 0.000 0.442 158 L N -0.801 120.347 121.223 -0.124 0.000 2.046 158 L HA -0.218 4.122 4.340 0.000 0.000 0.208 158 L C 2.906 179.716 176.870 -0.100 0.000 1.077 158 L CA 1.208 55.948 54.840 -0.167 0.000 0.747 158 L CB -0.524 41.340 42.059 -0.325 0.000 0.896 158 L HN 0.396 nan 8.230 nan 0.000 0.432 159 Q N -0.262 119.490 119.800 -0.081 0.000 2.124 159 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 159 Q C 2.083 178.063 176.000 -0.034 0.000 0.977 159 Q CA 1.519 57.292 55.803 -0.050 0.000 0.850 159 Q CB -0.102 28.614 28.738 -0.036 0.000 0.901 159 Q HN 0.422 nan 8.270 nan 0.000 0.429 160 E N 0.844 121.030 120.200 -0.023 0.000 2.072 160 E HA -0.095 4.256 4.350 0.000 0.000 0.191 160 E C 1.900 178.479 176.600 -0.036 0.000 0.985 160 E CA 0.806 57.196 56.400 -0.017 0.000 0.801 160 E CB -0.250 29.453 29.700 0.004 0.000 0.750 160 E HN 0.326 nan 8.360 nan 0.000 0.452 161 I N 0.295 120.834 120.570 -0.052 0.000 2.226 161 I HA -0.272 3.898 4.170 0.000 0.000 0.245 161 I C 2.511 178.595 176.117 -0.055 0.000 1.100 161 I CA 1.212 62.464 61.300 -0.080 0.000 1.374 161 I CB -0.298 37.638 38.000 -0.107 0.000 1.057 161 I HN 0.096 nan 8.210 nan 0.000 0.413 162 R N 1.201 121.674 120.500 -0.045 0.000 2.083 162 R HA -0.166 4.174 4.340 0.000 0.000 0.237 162 R C 2.140 178.432 176.300 -0.013 0.000 1.137 162 R CA 2.511 58.595 56.100 -0.028 0.000 0.951 162 R CB -1.310 28.969 30.300 -0.034 0.000 0.851 162 R HN 0.226 nan 8.270 nan 0.000 0.434 163 T N 1.541 116.085 114.554 -0.017 0.000 2.684 163 T HA -0.095 4.255 4.350 0.000 0.000 0.267 163 T C 1.751 176.449 174.700 -0.005 0.000 1.036 163 T CA 1.698 63.793 62.100 -0.008 0.000 1.148 163 T CB -0.222 68.641 68.868 -0.009 0.000 0.863 163 T HN 0.168 nan 8.240 nan 0.000 0.436 164 L N 0.271 121.483 121.223 -0.018 0.000 2.093 164 L HA -0.011 4.329 4.340 0.000 0.000 0.208 164 L C 2.482 179.344 176.870 -0.013 0.000 1.085 164 L CA 1.028 55.854 54.840 -0.023 0.000 0.755 164 L CB -0.632 41.398 42.059 -0.048 0.000 0.904 164 L HN 0.268 nan 8.230 nan 0.000 0.435 165 L N -0.389 120.832 121.223 -0.004 0.000 2.056 165 L HA -0.167 4.173 4.340 0.000 0.000 0.207 165 L C 2.329 179.273 176.870 0.124 0.000 1.078 165 L CA 0.923 55.788 54.840 0.041 0.000 0.749 165 L CB -0.565 41.528 42.059 0.057 0.000 0.901 165 L HN 0.323 nan 8.230 nan 0.000 0.433 166 N N -0.116 118.630 118.700 0.077 0.000 2.120 166 N HA -0.228 4.512 4.740 0.000 0.000 0.188 166 N C 1.814 177.370 175.510 0.076 0.000 1.024 166 N CA 1.068 54.163 53.050 0.075 0.000 0.852 166 N CB -0.287 38.222 38.487 0.036 0.000 1.003 166 N HN 0.248 nan 8.380 nan 0.000 0.424 167 Q N 0.998 120.829 119.800 0.053 0.000 2.084 167 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 167 Q C 1.947 177.992 176.000 0.074 0.000 0.978 167 Q CA 1.575 57.405 55.803 0.046 0.000 0.844 167 Q CB -0.442 28.310 28.738 0.023 0.000 0.898 167 Q HN 0.232 nan 8.270 nan 0.000 0.426 168 Q N -0.620 119.234 119.800 0.090 0.000 2.135 168 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 168 Q C 1.908 178.101 176.000 0.321 0.000 0.981 168 Q CA 2.299 58.182 55.803 0.133 0.000 0.856 168 Q CB -0.648 28.077 28.738 -0.022 0.000 0.902 168 Q HN 0.505 nan 8.270 nan 0.000 0.425 169 T N 0.437 115.207 114.554 0.359 0.000 2.684 169 T HA -0.132 4.219 4.350 0.000 0.000 0.267 169 T C 1.708 176.459 174.700 0.085 0.000 1.036 169 T CA 1.529 63.747 62.100 0.196 0.000 1.148 169 T CB -0.260 68.659 68.868 0.085 0.000 0.863 169 T HN 0.265 nan 8.240 nan 0.000 0.436 170 I N 0.898 121.514 120.570 0.075 0.000 2.142 170 I HA -0.184 3.986 4.170 0.000 0.000 0.240 170 I C 2.763 178.909 176.117 0.048 0.000 1.078 170 I CA 1.203 62.528 61.300 0.042 0.000 1.343 170 I CB -0.753 37.267 38.000 0.034 0.000 1.046 170 I HN 0.226 nan 8.210 nan 0.000 0.405 171 T N 0.122 114.714 114.554 0.064 0.000 2.699 171 T HA -0.205 4.146 4.350 0.000 0.000 0.268 171 T C 1.287 176.027 174.700 0.065 0.000 1.036 171 T CA 1.662 63.797 62.100 0.057 0.000 1.147 171 T CB -0.283 68.619 68.868 0.058 0.000 0.862 171 T HN 0.289 nan 8.240 nan 0.000 0.446 172 D N 0.054 120.517 120.400 0.105 0.000 2.340 172 D HA 0.218 4.858 4.640 0.000 0.000 0.220 172 D C 1.439 177.761 176.300 0.036 0.000 1.039 172 D CA 0.483 54.541 54.000 0.097 0.000 0.866 172 D CB -0.321 40.602 40.800 0.205 0.000 0.913 172 D HN 0.468 nan 8.370 nan 0.000 0.523 173 G N 1.744 110.556 108.800 0.019 0.000 2.273 173 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 173 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 173 G C 0.838 175.712 174.900 -0.043 0.000 1.047 173 G CA -0.163 44.931 45.100 -0.009 0.000 0.869 173 G HN 0.193 nan 8.290 nan 0.000 0.502 174 R N -0.678 119.774 120.500 -0.081 0.000 2.480 174 R HA 0.147 4.488 4.340 0.000 0.000 0.277 174 R C 1.987 178.196 176.300 -0.152 0.000 1.008 174 R CA 0.169 56.164 56.100 -0.176 0.000 1.090 174 R CB 0.155 30.203 30.300 -0.419 0.000 1.234 174 R HN 0.566 nan 8.270 nan 0.000 0.549 175 Q N 0.077 119.827 119.800 -0.084 0.000 2.308 175 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 175 Q C 1.851 177.814 176.000 -0.063 0.000 0.985 175 Q CA 1.864 57.630 55.803 -0.062 0.000 0.881 175 Q CB -0.122 28.595 28.738 -0.036 0.000 0.917 175 Q HN 0.312 nan 8.270 nan 0.000 0.443 176 A N -0.755 122.024 122.820 -0.069 0.000 2.067 176 A HA 0.111 4.432 4.320 0.000 0.000 0.217 176 A C 0.742 178.284 177.584 -0.069 0.000 1.156 176 A CA 0.493 52.496 52.037 -0.057 0.000 0.683 176 A CB 0.376 19.347 19.000 -0.049 0.000 0.808 176 A HN 0.278 nan 8.150 nan 0.000 0.455 177 L N 0.187 121.346 121.223 -0.108 0.000 2.448 177 L HA 0.387 4.727 4.340 0.000 0.000 0.257 177 L C -2.964 173.787 176.870 -0.198 0.000 1.504 177 L CA -1.883 52.886 54.840 -0.118 0.000 0.852 177 L CB 1.399 43.392 42.059 -0.111 0.000 1.051 177 L HN -0.137 nan 8.230 nan 0.000 0.518 178 P HA 0.021 nan 4.420 nan 0.000 0.265 178 P C -0.920 176.305 177.300 -0.126 0.000 1.187 178 P CA 0.310 63.310 63.100 -0.166 0.000 0.766 178 P CB 0.115 31.783 31.700 -0.054 0.000 0.820 179 Y N 1.098 121.421 120.300 0.039 0.000 2.597 179 Y HA 0.081 4.632 4.550 0.001 0.000 0.336 179 Y C 1.440 177.368 175.900 0.047 0.000 1.216 179 Y CA 0.862 58.995 58.100 0.056 0.000 1.463 179 Y CB 0.070 38.563 38.460 0.055 0.000 1.303 179 Y HN 0.351 nan 8.280 nan 0.000 0.576 180 Q N 1.626 121.564 119.800 0.231 0.000 2.416 180 Q HA 0.676 5.016 4.340 0.000 0.000 0.279 180 Q C -1.705 174.349 176.000 0.090 0.000 1.101 180 Q CA -1.401 54.487 55.803 0.142 0.000 0.830 180 Q CB 2.824 31.671 28.738 0.181 0.000 1.402 180 Q HN 0.523 nan 8.270 nan 0.000 0.445 181 L N 0.741 121.989 121.223 0.041 0.000 2.409 181 L HA 0.620 4.960 4.340 0.000 0.000 0.272 181 L C -1.113 175.762 176.870 0.008 0.000 0.980 181 L CA 0.097 54.934 54.840 -0.004 0.000 0.826 181 L CB 2.090 44.131 42.059 -0.030 0.000 1.268 181 L HN 0.825 nan 8.230 nan 0.000 0.407 182 T N 2.680 117.244 114.554 0.015 0.000 2.865 182 T HA 0.825 5.175 4.350 0.000 0.000 0.294 182 T C -0.377 174.365 174.700 0.071 0.000 1.119 182 T CA -0.608 61.528 62.100 0.060 0.000 1.007 182 T CB 1.612 70.534 68.868 0.090 0.000 1.225 182 T HN 0.853 nan 8.240 nan 0.000 0.515 183 I N -1.846 118.794 120.570 0.117 0.000 2.969 183 I HA 0.901 5.071 4.170 0.000 0.000 0.307 183 I C -0.848 175.386 176.117 0.195 0.000 1.149 183 I CA -1.822 59.577 61.300 0.165 0.000 1.008 183 I CB 1.909 40.024 38.000 0.191 0.000 1.232 183 I HN 0.943 nan 8.210 nan 0.000 0.435 184 A N 2.894 125.840 122.820 0.211 0.000 2.274 184 A HA 0.833 5.153 4.320 0.000 0.000 0.309 184 A C 0.050 177.727 177.584 0.155 0.000 1.226 184 A CA -0.132 52.016 52.037 0.185 0.000 0.853 184 A CB 0.484 19.562 19.000 0.129 0.000 1.146 184 A HN 1.118 nan 8.150 nan 0.000 0.518 185 G N 0.568 109.478 108.800 0.183 0.000 2.473 185 G HA2 0.663 4.623 3.960 0.000 0.000 0.321 185 G HA3 0.663 4.623 3.960 0.000 0.000 0.321 185 G C 0.132 175.225 174.900 0.322 0.000 1.200 185 G CA -0.084 45.196 45.100 0.299 0.000 0.963 185 G HN 1.415 nan 8.290 nan 0.000 0.483 186 A N -0.525 122.562 122.820 0.445 0.000 2.555 186 A HA 0.489 4.810 4.320 0.000 0.000 0.233 186 A C 1.368 179.018 177.584 0.111 0.000 1.060 186 A CA 0.734 52.874 52.037 0.172 0.000 0.759 186 A CB 0.350 19.232 19.000 -0.197 0.000 0.995 186 A HN 1.588 nan 8.150 nan 0.000 0.506 187 G N 0.915 109.726 108.800 0.019 0.000 3.453 187 G HA2 0.484 4.445 3.960 0.000 0.000 0.263 187 G HA3 0.484 4.445 3.960 0.000 0.000 0.263 187 G C 0.372 175.265 174.900 -0.012 0.000 1.060 187 G CA 0.608 45.696 45.100 -0.020 0.000 0.793 187 G HN 1.295 nan 8.290 nan 0.000 0.532 188 G N -1.373 107.423 108.800 -0.008 0.000 2.620 188 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 188 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 188 G C 0.767 175.585 174.900 -0.135 0.000 1.347 188 G CA 0.325 45.408 45.100 -0.028 0.000 0.971 188 G HN 0.334 nan 8.290 nan 0.000 0.488 189 A N 1.036 123.708 122.820 -0.246 0.000 1.948 189 A HA -0.007 4.313 4.320 0.000 0.000 0.220 189 A C 1.931 179.183 177.584 -0.553 0.000 1.177 189 A CA 1.814 53.548 52.037 -0.506 0.000 0.636 189 A CB -0.568 18.064 19.000 -0.613 0.000 0.815 189 A HN 0.614 nan 8.150 nan 0.000 0.449 190 F N -1.514 118.282 119.950 -0.257 0.000 2.102 190 F HA -0.094 4.433 4.527 0.001 0.000 0.298 190 F C 2.038 177.567 175.800 -0.452 0.000 1.105 190 F CA 1.482 59.270 58.000 -0.354 0.000 1.239 190 F CB -0.794 37.957 39.000 -0.416 0.000 0.991 190 F HN 0.222 nan 8.300 nan 0.000 0.474 191 F N -1.006 118.844 119.950 -0.167 0.000 2.270 191 F HA -0.022 4.505 4.527 0.000 0.000 0.295 191 F C 2.151 177.595 175.800 -0.593 0.000 1.087 191 F CA 0.361 58.107 58.000 -0.422 0.000 1.365 191 F CB -0.958 37.586 39.000 -0.760 0.000 1.056 191 F HN -0.129 nan 8.300 nan 0.000 0.506 192 L N 0.469 121.450 121.223 -0.404 0.000 2.127 192 L HA -0.206 4.135 4.340 0.000 0.000 0.211 192 L C 2.558 179.005 176.870 -0.704 0.000 1.089 192 L CA 2.035 56.482 54.840 -0.656 0.000 0.757 192 L CB -1.175 40.587 42.059 -0.495 0.000 0.899 192 L HN 0.201 nan 8.230 nan 0.000 0.434 193 S N -1.001 114.385 115.700 -0.524 0.000 2.440 193 S HA -0.234 4.237 4.470 0.000 0.000 0.238 193 S C 2.029 176.444 174.600 -0.308 0.000 1.010 193 S CA 0.996 58.936 58.200 -0.433 0.000 0.972 193 S CB -0.676 62.300 63.200 -0.374 0.000 0.774 193 S HN 0.577 nan 8.310 nan 0.000 0.501 194 R N 0.306 120.630 120.500 -0.293 0.000 2.096 194 R HA -0.064 4.276 4.340 0.000 0.000 0.235 194 R C 1.656 177.914 176.300 -0.070 0.000 1.127 194 R CA 1.810 57.834 56.100 -0.128 0.000 0.968 194 R CB -0.361 29.939 30.300 0.001 0.000 0.861 194 R HN 0.906 nan 8.270 nan 0.000 0.440 195 Y N -5.148 115.102 120.300 -0.083 0.000 2.610 195 Y HA 0.235 4.786 4.550 0.000 0.000 0.254 195 Y C 1.361 177.239 175.900 -0.036 0.000 1.110 195 Y CA -1.300 56.761 58.100 -0.065 0.000 1.238 195 Y CB -0.683 37.728 38.460 -0.082 0.000 1.322 195 Y HN -0.141 nan 8.280 nan 0.000 0.547 196 Y N 2.891 122.909 120.300 -0.470 0.000 2.102 196 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 196 Y C 2.752 178.540 175.900 -0.186 0.000 1.178 196 Y CA 2.647 60.519 58.100 -0.381 0.000 1.146 196 Y CB -0.648 37.526 38.460 -0.477 0.000 0.968 196 Y HN 0.364 nan 8.280 nan 0.000 0.504 197 S N -0.635 114.953 115.700 -0.187 0.000 2.420 197 S HA -0.222 4.249 4.470 0.000 0.000 0.237 197 S C 1.409 175.915 174.600 -0.156 0.000 1.023 197 S CA 1.687 59.752 58.200 -0.225 0.000 0.991 197 S CB -0.457 62.651 63.200 -0.152 0.000 0.792 197 S HN 0.587 nan 8.310 nan 0.000 0.488 198 K N 0.267 120.626 120.400 -0.068 0.000 2.593 198 K HA 0.433 4.753 4.320 0.000 0.000 0.208 198 K C 0.985 177.599 176.600 0.023 0.000 1.051 198 K CA -0.210 56.072 56.287 -0.008 0.000 1.111 198 K CB 0.127 32.652 32.500 0.041 0.000 0.849 198 K HN 0.252 nan 8.250 nan 0.000 0.479 199 L N 0.758 121.962 121.223 -0.032 0.000 2.043 199 L HA -0.276 4.064 4.340 0.000 0.000 0.212 199 L C 2.394 179.283 176.870 0.032 0.000 1.075 199 L CA 1.645 56.503 54.840 0.030 0.000 0.752 199 L CB -0.335 41.664 42.059 -0.101 0.000 0.891 199 L HN 0.354 nan 8.230 nan 0.000 0.432 200 A N -0.645 122.169 122.820 -0.009 0.000 1.902 200 A HA -0.273 4.048 4.320 0.000 0.000 0.217 200 A C 2.076 179.667 177.584 0.012 0.000 1.181 200 A CA 1.709 53.751 52.037 0.008 0.000 0.623 200 A CB -0.426 18.575 19.000 0.001 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.443 201 Q N -0.241 119.565 119.800 0.010 0.000 2.119 201 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 201 Q C 1.859 177.855 176.000 -0.007 0.000 0.972 201 Q CA 1.454 57.260 55.803 0.004 0.000 0.847 201 Q CB -0.387 28.357 28.738 0.010 0.000 0.903 201 Q HN 0.746 nan 8.270 nan 0.000 0.433 202 I N -0.627 119.952 120.570 0.015 0.000 2.315 202 I HA -0.207 3.963 4.170 0.000 0.000 0.248 202 I C 1.688 177.791 176.117 -0.023 0.000 1.117 202 I CA 0.745 62.038 61.300 -0.013 0.000 1.404 202 I CB -0.010 38.034 38.000 0.072 0.000 1.071 202 I HN 0.040 nan 8.210 nan 0.000 0.419 203 V N 0.678 120.605 119.914 0.023 0.000 2.871 203 V HA -0.105 4.016 4.120 0.000 0.000 0.256 203 V C 2.606 178.696 176.094 -0.007 0.000 1.082 203 V CA 1.282 63.598 62.300 0.027 0.000 1.105 203 V CB -0.661 31.203 31.823 0.070 0.000 0.713 203 V HN 0.431 nan 8.190 nan 0.000 0.473 204 A N 1.674 124.486 122.820 -0.014 0.000 1.892 204 A HA -0.158 4.162 4.320 0.000 0.000 0.218 204 A C 0.763 178.324 177.584 -0.039 0.000 1.188 204 A CA 2.318 54.341 52.037 -0.023 0.000 0.631 204 A CB -1.839 17.150 19.000 -0.019 0.000 0.822 204 A HN 0.596 nan 8.150 nan 0.000 0.447 205 P HA 0.124 nan 4.420 nan 0.000 0.245 205 P C 0.010 177.273 177.300 -0.062 0.000 1.212 205 P CA 0.434 63.500 63.100 -0.058 0.000 0.774 205 P CB -0.113 31.544 31.700 -0.073 0.000 0.999 206 L N -0.045 121.141 121.223 -0.062 0.000 2.360 206 L HA 0.309 4.650 4.340 0.000 0.000 0.271 206 L C 1.432 178.230 176.870 -0.119 0.000 1.057 206 L CA -0.671 54.130 54.840 -0.065 0.000 0.803 206 L CB 0.724 42.765 42.059 -0.030 0.000 1.207 206 L HN -0.283 nan 8.230 nan 0.000 0.445 207 D N 0.290 120.593 120.400 -0.162 0.000 2.162 207 D HA -0.003 4.637 4.640 0.000 0.000 0.203 207 D C -0.514 175.340 176.300 -0.743 0.000 0.967 207 D CA 1.703 55.453 54.000 -0.416 0.000 0.840 207 D CB 0.366 40.963 40.800 -0.338 0.000 0.972 207 D HN 0.318 nan 8.370 nan 0.000 0.482 208 Y N -0.937 119.353 120.300 -0.017 0.000 2.581 208 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 208 Y C -0.720 175.181 175.900 0.003 0.000 1.108 208 Y CA -0.970 57.118 58.100 -0.020 0.000 1.033 208 Y CB 1.969 40.389 38.460 -0.067 0.000 1.318 208 Y HN -0.299 nan 8.280 nan 0.000 0.459 209 I N 2.943 123.633 120.570 0.200 0.000 2.382 209 I HA 0.463 4.634 4.170 0.000 0.000 0.286 209 I C -1.259 174.933 176.117 0.125 0.000 1.002 209 I CA -0.644 60.746 61.300 0.150 0.000 1.135 209 I CB 0.640 38.728 38.000 0.147 0.000 1.288 209 I HN 0.590 nan 8.210 nan 0.000 0.448 210 N N 8.868 127.649 118.700 0.134 0.000 2.437 210 N HA 0.313 5.053 4.740 0.000 0.000 0.243 210 N C -0.730 174.835 175.510 0.092 0.000 1.041 210 N CA -0.182 52.944 53.050 0.127 0.000 0.940 210 N CB 1.361 39.985 38.487 0.230 0.000 1.133 210 N HN 0.573 nan 8.380 nan 0.000 0.506 211 L N 2.346 123.581 121.223 0.020 0.000 2.360 211 L HA 0.258 4.598 4.340 0.000 0.000 0.276 211 L C 1.063 177.869 176.870 -0.107 0.000 1.121 211 L CA -0.070 54.739 54.840 -0.050 0.000 0.845 211 L CB 0.426 42.405 42.059 -0.133 0.000 1.143 211 L HN 0.334 nan 8.230 nan 0.000 0.452 212 M N 3.268 122.747 119.600 -0.201 0.000 3.586 212 M HA 0.058 4.538 4.480 0.000 0.000 0.225 212 M C 0.382 176.266 176.300 -0.692 0.000 1.428 212 M CA -0.148 54.769 55.300 -0.638 0.000 1.613 212 M CB -0.469 31.851 32.600 -0.466 0.000 1.063 212 M HN 0.531 nan 8.290 nan 0.000 0.593 213 T N -0.166 114.112 114.554 -0.460 0.000 4.309 213 T HA 0.290 4.641 4.350 0.000 0.000 0.242 213 T C -0.536 174.147 174.700 -0.029 0.000 1.142 213 T CA -0.262 61.726 62.100 -0.187 0.000 1.042 213 T CB -1.137 67.700 68.868 -0.052 0.000 1.366 213 T HN 0.510 nan 8.240 nan 0.000 0.942 214 Y N -2.963 117.412 120.300 0.124 0.000 2.764 214 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 214 Y C -0.250 175.767 175.900 0.194 0.000 1.280 214 Y CA -1.930 56.263 58.100 0.155 0.000 1.065 214 Y CB 0.051 38.620 38.460 0.182 0.000 1.319 214 Y HN 0.108 nan 8.280 nan 0.000 0.453 215 D N -0.023 120.686 120.400 0.515 0.000 2.945 215 D HA -0.162 4.478 4.640 0.000 0.000 0.225 215 D C 0.411 176.960 176.300 0.415 0.000 1.158 215 D CA 1.184 55.484 54.000 0.500 0.000 0.805 215 D CB -1.026 40.022 40.800 0.414 0.000 1.098 215 D HN 0.731 nan 8.370 nan 0.000 0.426 216 L N -1.494 119.896 121.223 0.279 0.000 2.599 216 L HA 0.311 4.652 4.340 0.000 0.000 0.230 216 L C 1.116 178.080 176.870 0.156 0.000 1.141 216 L CA 0.752 55.693 54.840 0.169 0.000 0.877 216 L CB -0.025 42.078 42.059 0.073 0.000 1.009 216 L HN 0.204 nan 8.230 nan 0.000 0.447 217 A N -0.634 122.307 122.820 0.202 0.000 2.572 217 A HA 0.834 5.154 4.320 0.000 0.000 0.295 217 A C -0.452 177.026 177.584 -0.177 0.000 1.072 217 A CA 0.027 52.110 52.037 0.076 0.000 0.691 217 A CB 1.718 20.806 19.000 0.147 0.000 1.291 217 A HN 0.076 nan 8.150 nan 0.000 0.404 218 G N -0.153 108.245 108.800 -0.671 0.000 2.466 218 G HA2 0.580 4.541 3.960 0.000 0.000 0.291 218 G HA3 0.580 4.541 3.960 0.000 0.000 0.291 218 G C -2.766 171.473 174.900 -1.101 0.000 1.460 218 G CA -0.260 43.940 45.100 -1.500 0.000 0.791 218 G HN 0.366 nan 8.290 nan 0.000 0.505 219 P HA -0.054 nan 4.420 nan 0.000 0.226 219 P C 1.203 178.562 177.300 0.098 0.000 1.146 219 P CA 1.196 64.102 63.100 -0.322 0.000 0.773 219 P CB -0.074 31.483 31.700 -0.239 0.000 0.772 220 W N -0.148 121.259 121.300 0.179 0.000 3.077 220 W HA 0.238 4.898 4.660 0.000 0.000 0.245 220 W C 0.172 176.799 176.519 0.181 0.000 1.316 220 W CA -0.236 57.201 57.345 0.153 0.000 1.537 220 W CB -0.790 28.716 29.460 0.076 0.000 1.131 220 W HN -0.214 nan 8.180 nan 0.000 0.695 221 E N 0.833 121.039 120.200 0.009 0.000 2.191 221 E HA 0.245 4.596 4.350 0.000 0.000 0.274 221 E C 1.119 177.880 176.600 0.269 0.000 0.948 221 E CA 0.052 56.531 56.400 0.131 0.000 0.802 221 E CB 1.689 31.416 29.700 0.045 0.000 1.137 221 E HN 0.122 nan 8.360 nan 0.000 0.397 222 K N 1.376 121.872 120.400 0.160 0.000 2.365 222 K HA 0.067 4.387 4.320 0.000 0.000 0.199 222 K C 0.829 177.482 176.600 0.088 0.000 1.045 222 K CA 0.781 57.113 56.287 0.074 0.000 0.962 222 K CB -0.077 32.413 32.500 -0.017 0.000 0.759 222 K HN 0.242 nan 8.250 nan 0.000 0.469 223 V N 2.161 122.116 119.914 0.068 0.000 2.555 223 V HA 0.334 4.454 4.120 0.000 0.000 0.302 223 V C 0.358 176.335 176.094 -0.196 0.000 1.038 223 V CA -0.740 61.534 62.300 -0.044 0.000 0.887 223 V CB 1.336 33.101 31.823 -0.097 0.000 0.991 223 V HN 0.474 nan 8.190 nan 0.000 0.434 224 T N 1.566 115.836 114.554 -0.475 0.000 2.919 224 T HA 0.486 4.836 4.350 0.000 0.000 0.302 224 T C -0.231 174.030 174.700 -0.731 0.000 1.031 224 T CA -0.208 61.224 62.100 -1.113 0.000 1.127 224 T CB 0.978 68.921 68.868 -1.543 0.000 0.952 224 T HN 0.772 nan 8.240 nan 0.000 0.540 225 N N -0.577 117.780 118.700 -0.572 0.000 3.046 225 N HA 0.167 4.907 4.740 0.000 0.000 0.243 225 N C -1.707 173.788 175.510 -0.026 0.000 1.452 225 N CA -0.729 52.211 53.050 -0.183 0.000 0.882 225 N CB 1.045 39.559 38.487 0.045 0.000 1.425 225 N HN 0.698 nan 8.380 nan 0.000 0.517 226 H N 1.339 120.523 119.070 0.191 0.000 2.803 226 H HA 0.068 4.625 4.556 0.001 0.000 0.330 226 H C 0.447 175.861 175.328 0.143 0.000 1.057 226 H CA 0.364 56.508 56.048 0.160 0.000 1.458 226 H CB 1.121 30.922 29.762 0.065 0.000 1.470 226 H HN 0.580 nan 8.280 nan 0.000 0.560 227 Q N 2.049 121.994 119.800 0.241 0.000 2.432 227 Q HA 0.178 4.519 4.340 0.000 0.000 0.205 227 Q C 0.353 176.473 176.000 0.200 0.000 0.945 227 Q CA 0.816 56.752 55.803 0.222 0.000 0.924 227 Q CB 0.707 29.593 28.738 0.246 0.000 1.016 227 Q HN 0.511 nan 8.270 nan 0.000 0.503 228 A N 0.443 123.365 122.820 0.170 0.000 3.106 228 A HA 0.669 4.989 4.320 0.000 0.000 0.227 228 A C -0.097 177.512 177.584 0.042 0.000 0.920 228 A CA -0.242 51.869 52.037 0.124 0.000 1.088 228 A CB 0.162 19.266 19.000 0.173 0.000 1.233 228 A HN 0.369 nan 8.150 nan 0.000 0.503 229 A N 0.003 122.842 122.820 0.031 0.000 2.540 229 A HA 0.402 4.722 4.320 0.000 0.000 0.239 229 A C 1.160 178.654 177.584 -0.150 0.000 1.061 229 A CA 0.306 52.296 52.037 -0.077 0.000 0.758 229 A CB 0.098 19.082 19.000 -0.028 0.000 0.991 229 A HN 1.428 nan 8.150 nan 0.000 0.502 230 L N 2.603 123.667 121.223 -0.264 0.000 2.068 230 L HA 0.308 4.648 4.340 0.000 0.000 0.204 230 L C 0.010 176.489 176.870 -0.652 0.000 1.076 230 L CA 1.658 56.187 54.840 -0.518 0.000 0.753 230 L CB -0.388 41.284 42.059 -0.645 0.000 0.910 230 L HN 0.589 nan 8.230 nan 0.000 0.439 231 F N -1.091 118.792 119.950 -0.111 0.000 2.618 231 F HA 0.665 5.192 4.527 0.000 0.000 0.332 231 F C 0.906 176.676 175.800 -0.049 0.000 1.061 231 F CA -0.890 57.077 58.000 -0.055 0.000 0.974 231 F CB 0.607 39.585 39.000 -0.036 0.000 1.310 231 F HN -0.123 nan 8.300 nan 0.000 0.491 232 G N -0.228 108.701 108.800 0.215 0.000 2.507 232 G HA2 0.406 4.367 3.960 0.000 0.000 0.271 232 G HA3 0.406 4.367 3.960 0.000 0.000 0.271 232 G C -1.660 173.269 174.900 0.049 0.000 1.189 232 G CA -0.197 44.962 45.100 0.097 0.000 0.859 232 G HN 0.502 nan 8.290 nan 0.000 0.542 233 D N 0.484 120.884 120.400 0.000 0.000 2.425 233 D HA 0.460 5.101 4.640 0.000 0.000 0.240 233 D C 1.136 177.381 176.300 -0.092 0.000 1.080 233 D CA -0.157 53.831 54.000 -0.019 0.000 0.836 233 D CB 1.599 42.425 40.800 0.042 0.000 1.125 233 D HN 0.304 nan 8.370 nan 0.000 0.525 234 A N 3.544 126.327 122.820 -0.062 0.000 2.032 234 A HA -0.067 4.254 4.320 0.000 0.000 0.221 234 A C 1.904 179.403 177.584 -0.142 0.000 1.165 234 A CA 1.912 53.900 52.037 -0.082 0.000 0.645 234 A CB -0.374 18.600 19.000 -0.044 0.000 0.807 234 A HN 0.615 nan 8.150 nan 0.000 0.453 235 A N -0.613 122.116 122.820 -0.151 0.000 2.169 235 A HA 0.432 4.753 4.320 0.000 0.000 0.212 235 A C 1.443 178.657 177.584 -0.616 0.000 1.153 235 A CA 0.865 52.787 52.037 -0.192 0.000 0.756 235 A CB -0.751 18.267 19.000 0.031 0.000 0.813 235 A HN 0.695 nan 8.150 nan 0.000 0.471 236 G N 0.165 108.411 108.800 -0.923 0.000 2.547 236 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 236 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 236 G C -2.389 172.117 174.900 -0.656 0.000 1.211 236 G CA -1.266 42.958 45.100 -1.459 0.000 0.950 236 G HN 0.191 nan 8.290 nan 0.000 0.504 237 P HA 0.243 nan 4.420 nan 0.000 0.272 237 P C -0.153 176.952 177.300 -0.324 0.000 1.230 237 P CA 0.015 62.889 63.100 -0.377 0.000 0.788 237 P CB 1.131 32.614 31.700 -0.362 0.000 0.949 238 T N -1.854 112.451 114.554 -0.415 0.000 2.916 238 T HA 0.762 5.112 4.350 0.000 0.000 0.292 238 T C -0.772 173.625 174.700 -0.504 0.000 1.064 238 T CA -0.536 61.404 62.100 -0.268 0.000 1.011 238 T CB 0.984 69.780 68.868 -0.121 0.000 1.152 238 T HN 0.190 nan 8.240 nan 0.000 0.510 239 F N -0.480 119.412 119.950 -0.097 0.000 2.620 239 F HA 0.524 5.051 4.527 0.000 0.000 0.320 239 F C -0.371 175.584 175.800 0.259 0.000 1.069 239 F CA -1.607 56.450 58.000 0.094 0.000 0.953 239 F CB 1.376 40.442 39.000 0.111 0.000 1.322 239 F HN 0.801 nan 8.300 nan 0.000 0.479 240 Y N 1.720 122.269 120.300 0.416 0.000 2.411 240 Y HA 0.149 4.700 4.550 0.001 0.000 0.333 240 Y C 0.481 176.530 175.900 0.249 0.000 1.186 240 Y CA -0.208 58.063 58.100 0.286 0.000 1.381 240 Y CB 0.472 39.071 38.460 0.232 0.000 1.273 240 Y HN 0.510 nan 8.280 nan 0.000 0.546 241 N N 5.108 123.432 118.700 -0.627 0.000 2.555 241 N HA 0.092 4.832 4.740 0.000 0.000 0.244 241 N C 0.519 175.415 175.510 -1.024 0.000 1.114 241 N CA 0.582 53.178 53.050 -0.756 0.000 0.963 241 N CB 0.784 38.817 38.487 -0.757 0.000 1.276 241 N HN 0.914 nan 8.380 nan 0.000 0.510 242 A N 4.225 126.587 122.820 -0.763 0.000 2.084 242 A HA -0.148 4.172 4.320 0.000 0.000 0.221 242 A C 2.088 179.306 177.584 -0.610 0.000 1.161 242 A CA 0.945 52.688 52.037 -0.489 0.000 0.653 242 A CB -0.359 18.362 19.000 -0.465 0.000 0.802 242 A HN 0.748 nan 8.150 nan 0.000 0.457 243 L N -0.922 119.727 121.223 -0.956 0.000 2.265 243 L HA -0.178 4.163 4.340 0.000 0.000 0.215 243 L C 2.451 178.652 176.870 -1.114 0.000 1.117 243 L CA 0.921 54.985 54.840 -1.294 0.000 0.782 243 L CB -0.511 40.253 42.059 -2.159 0.000 0.914 243 L HN 0.411 nan 8.230 nan 0.000 0.441 244 R N 0.093 120.151 120.500 -0.736 0.000 2.285 244 R HA -0.082 4.259 4.340 0.000 0.000 0.213 244 R C 0.948 177.191 176.300 -0.095 0.000 1.068 244 R CA 0.642 56.620 56.100 -0.202 0.000 1.004 244 R CB -0.081 30.147 30.300 -0.120 0.000 0.873 244 R HN 0.401 nan 8.270 nan 0.000 0.467 245 E N 0.221 120.331 120.200 -0.150 0.000 2.501 245 E HA 0.181 4.531 4.350 0.000 0.000 0.201 245 E C 0.080 176.606 176.600 -0.123 0.000 1.016 245 E CA -0.119 56.247 56.400 -0.057 0.000 0.920 245 E CB 0.790 30.504 29.700 0.024 0.000 1.023 245 E HN 0.170 nan 8.360 nan 0.000 0.474 246 A N 1.536 124.224 122.820 -0.221 0.000 2.371 246 A HA 0.124 4.445 4.320 0.000 0.000 0.257 246 A C 0.485 177.966 177.584 -0.172 0.000 1.089 246 A CA -0.308 51.603 52.037 -0.209 0.000 0.794 246 A CB -0.113 18.731 19.000 -0.260 0.000 1.029 246 A HN 0.163 nan 8.150 nan 0.000 0.488 247 N N 2.314 120.935 118.700 -0.132 0.000 2.892 247 N HA 0.127 4.868 4.740 0.000 0.000 0.300 247 N C 0.306 175.715 175.510 -0.168 0.000 1.211 247 N CA -0.200 52.785 53.050 -0.109 0.000 1.158 247 N CB -0.186 38.263 38.487 -0.063 0.000 1.455 247 N HN 0.657 nan 8.380 nan 0.000 0.524 248 L N 0.953 122.008 121.223 -0.281 0.000 2.463 248 L HA 0.247 4.587 4.340 0.000 0.000 0.219 248 L C 1.534 178.225 176.870 -0.298 0.000 1.088 248 L CA 0.334 54.868 54.840 -0.511 0.000 0.849 248 L CB 0.162 41.484 42.059 -1.228 0.000 1.012 248 L HN 0.569 nan 8.230 nan 0.000 0.468 249 G N -0.854 107.889 108.800 -0.095 0.000 2.147 249 G HA2 -0.235 3.726 3.960 0.000 0.000 0.244 249 G HA3 -0.235 3.726 3.960 0.000 0.000 0.244 249 G C -0.320 174.761 174.900 0.302 0.000 1.005 249 G CA -0.293 44.864 45.100 0.096 0.000 0.713 249 G HN 0.106 nan 8.290 nan 0.000 0.515 250 W N 0.983 122.324 121.300 0.068 0.000 2.436 250 W HA 0.734 5.394 4.660 0.001 0.000 0.347 250 W C 1.112 177.680 176.519 0.082 0.000 1.136 250 W CA -1.019 56.360 57.345 0.057 0.000 1.286 250 W CB 0.735 30.216 29.460 0.035 0.000 1.253 250 W HN 0.533 nan 8.180 nan 0.000 0.617 251 S N 0.250 116.140 115.700 0.315 0.000 2.624 251 S HA 0.011 4.481 4.470 0.000 0.000 0.263 251 S C 0.688 175.472 174.600 0.307 0.000 1.287 251 S CA -0.374 57.991 58.200 0.276 0.000 0.990 251 S CB 0.741 64.080 63.200 0.231 0.000 0.950 251 S HN 0.606 nan 8.310 nan 0.000 0.561 252 W N 1.200 122.582 121.300 0.136 0.000 2.338 252 W HA -0.103 4.557 4.660 0.000 0.000 0.304 252 W C 2.103 178.681 176.519 0.098 0.000 1.212 252 W CA 1.788 59.206 57.345 0.122 0.000 1.264 252 W CB -0.125 29.396 29.460 0.103 0.000 1.142 252 W HN 0.789 nan 8.180 nan 0.000 0.512 253 E N 0.267 120.739 120.200 0.453 0.000 2.106 253 E HA -0.204 4.146 4.350 0.000 0.000 0.192 253 E C 1.855 178.442 176.600 -0.021 0.000 0.984 253 E CA 1.697 58.248 56.400 0.251 0.000 0.806 253 E CB -0.475 29.382 29.700 0.263 0.000 0.750 253 E HN 0.580 nan 8.360 nan 0.000 0.458 254 E N 0.672 120.866 120.200 -0.009 0.000 2.072 254 E HA -0.098 4.252 4.350 0.000 0.000 0.191 254 E C 2.367 178.893 176.600 -0.124 0.000 0.985 254 E CA 0.547 56.859 56.400 -0.145 0.000 0.801 254 E CB -0.071 29.507 29.700 -0.203 0.000 0.750 254 E HN 0.168 nan 8.360 nan 0.000 0.452 255 L N 0.685 121.928 121.223 0.034 0.000 2.017 255 L HA -0.180 4.160 4.340 0.000 0.000 0.208 255 L C 2.609 179.353 176.870 -0.211 0.000 1.073 255 L CA 1.327 56.197 54.840 0.050 0.000 0.745 255 L CB -0.679 41.437 42.059 0.095 0.000 0.894 255 L HN 0.163 nan 8.230 nan 0.000 0.432 256 T N -0.788 113.521 114.554 -0.408 0.000 2.746 256 T HA -0.222 4.129 4.350 0.000 0.000 0.267 256 T C 2.036 176.541 174.700 -0.325 0.000 1.039 256 T CA 1.301 63.105 62.100 -0.493 0.000 1.142 256 T CB -0.231 68.099 68.868 -0.896 0.000 0.866 256 T HN 0.272 nan 8.240 nan 0.000 0.444 257 R N 1.066 121.392 120.500 -0.291 0.000 2.115 257 R HA 0.099 4.440 4.340 0.000 0.000 0.226 257 R C 2.435 178.541 176.300 -0.323 0.000 1.100 257 R CA 1.332 57.280 56.100 -0.253 0.000 0.980 257 R CB -0.399 29.775 30.300 -0.210 0.000 0.875 257 R HN 0.378 nan 8.270 nan 0.000 0.445 258 A N 0.407 122.946 122.820 -0.468 0.000 1.930 258 A HA 0.029 4.349 4.320 0.000 0.000 0.215 258 A C 0.265 177.449 177.584 -0.668 0.000 1.176 258 A CA 0.556 52.189 52.037 -0.673 0.000 0.632 258 A CB 0.059 18.452 19.000 -1.011 0.000 0.819 258 A HN 0.253 nan 8.150 nan 0.000 0.445 259 F N 1.069 120.946 119.950 -0.123 0.000 2.371 259 F HA 0.343 4.871 4.527 0.000 0.000 0.343 259 F C -2.542 173.076 175.800 -0.302 0.000 1.150 259 F CA -3.877 53.987 58.000 -0.228 0.000 1.220 259 F CB 0.337 39.163 39.000 -0.291 0.000 1.475 259 F HN -0.019 nan 8.300 nan 0.000 0.521 260 P HA 0.040 nan 4.420 nan 0.000 0.265 260 P C -0.082 177.171 177.300 -0.079 0.000 1.187 260 P CA 0.360 63.362 63.100 -0.164 0.000 0.766 260 P CB 1.525 33.086 31.700 -0.232 0.000 0.820 261 S N 2.102 117.791 115.700 -0.018 0.000 2.543 261 S HA 0.532 5.002 4.470 0.000 0.000 0.271 261 S C -2.742 171.921 174.600 0.105 0.000 1.148 261 S CA -1.095 57.143 58.200 0.063 0.000 0.914 261 S CB 0.770 63.927 63.200 -0.072 0.000 1.096 261 S HN 0.315 nan 8.310 nan 0.000 0.471 262 P HA 0.524 nan 4.420 nan 0.000 0.274 262 P C -0.961 176.504 177.300 0.275 0.000 1.237 262 P CA -0.302 62.927 63.100 0.215 0.000 0.793 262 P CB 0.271 32.050 31.700 0.132 0.000 0.977 263 F N -1.898 118.101 119.950 0.083 0.000 2.640 263 F HA 0.646 5.174 4.527 0.000 0.000 0.324 263 F C -0.795 175.108 175.800 0.172 0.000 1.077 263 F CA -1.414 56.651 58.000 0.109 0.000 0.965 263 F CB 0.632 39.719 39.000 0.146 0.000 1.351 263 F HN 0.123 nan 8.300 nan 0.000 0.487 264 S N 2.121 117.807 115.700 -0.023 0.000 2.452 264 S HA 0.418 4.888 4.470 0.000 0.000 0.284 264 S C -0.617 173.800 174.600 -0.306 0.000 1.171 264 S CA -0.436 57.684 58.200 -0.133 0.000 1.064 264 S CB 0.869 64.085 63.200 0.027 0.000 0.967 264 S HN 0.648 nan 8.310 nan 0.000 0.484 265 L N 5.795 126.761 121.223 -0.430 0.000 2.454 265 L HA 0.293 4.634 4.340 0.000 0.000 0.284 265 L C 0.584 177.390 176.870 -0.107 0.000 1.139 265 L CA 0.654 55.257 54.840 -0.396 0.000 0.911 265 L CB -0.872 40.867 42.059 -0.533 0.000 1.262 265 L HN 0.838 nan 8.230 nan 0.000 0.453 266 T N 0.035 114.579 114.554 -0.017 0.000 2.864 266 T HA 0.434 4.785 4.350 0.000 0.000 0.289 266 T C 1.040 175.713 174.700 -0.045 0.000 1.082 266 T CA -0.483 61.606 62.100 -0.018 0.000 1.009 266 T CB 0.992 69.862 68.868 0.003 0.000 1.234 266 T HN -0.028 nan 8.240 nan 0.000 0.526 267 V N 0.751 120.598 119.914 -0.112 0.000 2.358 267 V HA -0.070 4.050 4.120 0.000 0.000 0.246 267 V C 2.508 178.496 176.094 -0.177 0.000 1.047 267 V CA 2.431 64.645 62.300 -0.142 0.000 1.035 267 V CB -1.011 30.694 31.823 -0.197 0.000 0.658 267 V HN 1.096 nan 8.190 nan 0.000 0.452 268 D N 0.483 120.714 120.400 -0.281 0.000 2.144 268 D HA -0.151 4.489 4.640 0.000 0.000 0.199 268 D C 2.060 178.400 176.300 0.067 0.000 0.984 268 D CA 1.467 55.377 54.000 -0.149 0.000 0.834 268 D CB -0.094 40.659 40.800 -0.079 0.000 0.955 268 D HN 0.373 nan 8.370 nan 0.000 0.465 269 A N 0.434 123.267 122.820 0.020 0.000 1.898 269 A HA 0.103 4.424 4.320 0.000 0.000 0.216 269 A C 2.405 179.809 177.584 -0.300 0.000 1.181 269 A CA 1.939 53.857 52.037 -0.199 0.000 0.620 269 A CB -1.094 17.922 19.000 0.028 0.000 0.819 269 A HN 0.341 nan 8.150 nan 0.000 0.442 270 A N -0.549 122.213 122.820 -0.097 0.000 1.902 270 A HA 0.005 4.325 4.320 0.000 0.000 0.217 270 A C 2.239 179.892 177.584 0.115 0.000 1.181 270 A CA 1.782 53.814 52.037 -0.009 0.000 0.623 270 A CB -0.952 18.051 19.000 0.006 0.000 0.818 270 A HN 0.368 nan 8.150 nan 0.000 0.443 271 V N -0.000 119.967 119.914 0.089 0.000 2.295 271 V HA -0.258 3.862 4.120 0.000 0.000 0.246 271 V C 2.760 178.976 176.094 0.203 0.000 1.049 271 V CA 2.090 64.486 62.300 0.160 0.000 1.024 271 V CB -0.730 31.269 31.823 0.293 0.000 0.648 271 V HN 0.528 nan 8.190 nan 0.000 0.447 272 Q N -0.294 119.610 119.800 0.172 0.000 2.124 272 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 272 Q C 2.242 178.335 176.000 0.154 0.000 0.977 272 Q CA 1.567 57.485 55.803 0.191 0.000 0.850 272 Q CB -0.434 28.474 28.738 0.284 0.000 0.901 272 Q HN 0.710 nan 8.270 nan 0.000 0.429 273 Q N -0.785 119.013 119.800 -0.004 0.000 2.170 273 Q HA -0.170 4.171 4.340 0.000 0.000 0.203 273 Q C 1.766 177.924 176.000 0.264 0.000 0.976 273 Q CA 1.259 57.093 55.803 0.051 0.000 0.858 273 Q CB -0.108 28.480 28.738 -0.249 0.000 0.907 273 Q HN 0.538 nan 8.270 nan 0.000 0.433 274 H N -0.212 118.962 119.070 0.173 0.000 2.372 274 H HA 0.004 4.560 4.556 0.000 0.000 0.301 274 H C 1.784 177.204 175.328 0.155 0.000 1.065 274 H CA 1.004 57.169 56.048 0.194 0.000 1.364 274 H CB 0.054 29.903 29.762 0.145 0.000 1.406 274 H HN 0.106 nan 8.280 nan 0.000 0.521 275 L N -0.294 121.087 121.223 0.263 0.000 2.191 275 L HA -0.171 4.170 4.340 0.000 0.000 0.212 275 L C 2.137 179.101 176.870 0.157 0.000 1.103 275 L CA 0.841 55.790 54.840 0.180 0.000 0.769 275 L CB -0.325 41.826 42.059 0.154 0.000 0.908 275 L HN 0.376 nan 8.230 nan 0.000 0.438 276 M N -1.218 118.500 119.600 0.197 0.000 2.149 276 M HA -0.155 4.325 4.480 0.000 0.000 0.261 276 M C 0.742 177.136 176.300 0.157 0.000 1.064 276 M CA 1.169 56.583 55.300 0.189 0.000 1.102 276 M CB -0.180 32.593 32.600 0.288 0.000 1.369 276 M HN 0.154 nan 8.290 nan 0.000 0.408 277 M N 1.896 121.579 119.600 0.139 0.000 2.217 277 M HA 0.121 4.601 4.480 0.000 0.000 0.352 277 M C 0.466 176.795 176.300 0.049 0.000 1.376 277 M CA 0.127 55.461 55.300 0.057 0.000 1.107 277 M CB -0.347 32.182 32.600 -0.118 0.000 1.723 277 M HN 0.162 nan 8.290 nan 0.000 0.461 278 E N 1.462 121.692 120.200 0.050 0.000 2.413 278 E HA 0.409 4.759 4.350 0.000 0.000 0.263 278 E C 1.248 177.865 176.600 0.029 0.000 1.015 278 E CA 0.346 56.769 56.400 0.039 0.000 0.916 278 E CB -0.224 29.502 29.700 0.042 0.000 0.947 278 E HN 1.029 nan 8.360 nan 0.000 0.440 279 G N 0.162 108.979 108.800 0.028 0.000 2.159 279 G HA2 -0.182 3.779 3.960 0.000 0.000 0.256 279 G HA3 -0.182 3.779 3.960 0.000 0.000 0.256 279 G C 0.352 175.270 174.900 0.030 0.000 0.977 279 G CA 0.238 45.352 45.100 0.024 0.000 0.652 279 G HN 1.418 nan 8.290 nan 0.000 0.531 280 V N 3.399 123.340 119.914 0.046 0.000 2.277 280 V HA 0.414 4.534 4.120 0.000 0.000 0.269 280 V C -1.314 174.823 176.094 0.071 0.000 1.036 280 V CA -1.354 60.988 62.300 0.070 0.000 0.821 280 V CB 1.342 33.227 31.823 0.104 0.000 1.052 280 V HN 0.301 nan 8.190 nan 0.000 0.462 281 P HA 0.121 nan 4.420 nan 0.000 0.271 281 P C 1.047 178.383 177.300 0.060 0.000 1.220 281 P CA 0.025 63.152 63.100 0.045 0.000 0.768 281 P CB 1.466 33.180 31.700 0.023 0.000 0.848 282 S N 3.098 118.832 115.700 0.057 0.000 2.400 282 S HA -0.199 4.271 4.470 0.000 0.000 0.232 282 S C 1.894 176.532 174.600 0.064 0.000 1.025 282 S CA 1.019 59.257 58.200 0.062 0.000 0.993 282 S CB -1.185 62.042 63.200 0.045 0.000 0.808 282 S HN 0.519 nan 8.310 nan 0.000 0.478 283 A N 1.537 124.389 122.820 0.053 0.000 2.125 283 A HA 0.035 4.355 4.320 0.000 0.000 0.219 283 A C 2.135 179.781 177.584 0.105 0.000 1.156 283 A CA 1.179 53.255 52.037 0.065 0.000 0.671 283 A CB -0.387 18.635 19.000 0.037 0.000 0.794 283 A HN 0.622 nan 8.150 nan 0.000 0.459 284 K N -0.812 119.640 120.400 0.087 0.000 2.367 284 K HA 0.284 4.604 4.320 0.000 0.000 0.194 284 K C -0.310 176.406 176.600 0.194 0.000 1.027 284 K CA -0.060 56.295 56.287 0.114 0.000 1.075 284 K CB 0.308 32.822 32.500 0.024 0.000 0.845 284 K HN 0.444 nan 8.250 nan 0.000 0.529 285 I N 2.281 122.932 120.570 0.135 0.000 2.396 285 I HA 0.040 4.210 4.170 0.000 0.000 0.289 285 I C -0.326 175.843 176.117 0.086 0.000 1.056 285 I CA -0.411 60.944 61.300 0.092 0.000 1.365 285 I CB 1.138 39.173 38.000 0.058 0.000 1.407 285 I HN -0.280 nan 8.210 nan 0.000 0.509 286 V N 7.728 127.677 119.914 0.058 0.000 2.409 286 V HA 0.282 4.402 4.120 0.000 0.000 0.291 286 V C 0.169 176.287 176.094 0.040 0.000 1.020 286 V CA -0.644 61.665 62.300 0.015 0.000 0.848 286 V CB 1.647 33.428 31.823 -0.070 0.000 0.990 286 V HN 0.711 nan 8.190 nan 0.000 0.430 287 M N 4.433 124.078 119.600 0.075 0.000 2.188 287 M HA 0.510 4.990 4.480 0.000 0.000 0.354 287 M C 0.534 176.913 176.300 0.132 0.000 1.342 287 M CA 0.044 55.403 55.300 0.097 0.000 1.117 287 M CB 0.597 33.282 32.600 0.142 0.000 1.670 287 M HN 0.768 nan 8.290 nan 0.000 0.466 288 G N 3.968 112.857 108.800 0.148 0.000 2.425 288 G HA2 0.581 4.541 3.960 0.000 0.000 0.302 288 G HA3 0.581 4.541 3.960 0.000 0.000 0.302 288 G C -0.988 174.151 174.900 0.399 0.000 1.159 288 G CA -0.577 44.712 45.100 0.315 0.000 0.865 288 G HN 0.863 nan 8.290 nan 0.000 0.515 289 V N -0.942 119.244 119.914 0.452 0.000 2.925 289 V HA 0.855 4.975 4.120 0.000 0.000 0.311 289 V C -2.751 173.536 176.094 0.321 0.000 1.104 289 V CA -2.631 59.896 62.300 0.380 0.000 0.954 289 V CB 2.582 34.453 31.823 0.080 0.000 1.022 289 V HN 0.658 nan 8.190 nan 0.000 0.427 290 P HA 0.464 nan 4.420 nan 0.000 0.290 290 P C -0.866 176.614 177.300 0.300 0.000 1.275 290 P CA -0.248 62.785 63.100 -0.111 0.000 0.841 290 P CB 1.429 32.761 31.700 -0.613 0.000 1.042 291 F N 1.856 121.820 119.950 0.023 0.000 2.684 291 F HA 0.263 4.790 4.527 0.000 0.000 0.298 291 F C 0.283 176.169 175.800 0.143 0.000 1.120 291 F CA -0.574 57.466 58.000 0.068 0.000 1.332 291 F CB -0.509 38.498 39.000 0.011 0.000 0.986 291 F HN 0.243 nan 8.300 nan 0.000 0.524 292 Y N -2.571 117.900 120.300 0.284 0.000 2.615 292 Y HA 0.873 5.423 4.550 0.001 0.000 0.341 292 Y C -0.180 175.846 175.900 0.211 0.000 1.089 292 Y CA -2.086 56.133 58.100 0.198 0.000 1.049 292 Y CB 0.975 39.534 38.460 0.166 0.000 1.296 292 Y HN -0.105 nan 8.280 nan 0.000 0.470 293 G N 0.824 109.751 108.800 0.211 0.000 2.600 293 G HA2 0.739 4.700 3.960 0.000 0.000 0.303 293 G HA3 0.739 4.700 3.960 0.000 0.000 0.303 293 G C -1.637 173.399 174.900 0.228 0.000 1.253 293 G CA -1.601 43.600 45.100 0.168 0.000 0.974 293 G HN 0.664 nan 8.290 nan 0.000 0.483 294 R N -0.429 120.173 120.500 0.170 0.000 2.534 294 R HA 0.659 4.999 4.340 0.000 0.000 0.301 294 R C -0.548 175.767 176.300 0.025 0.000 0.961 294 R CA -0.582 55.570 56.100 0.086 0.000 0.871 294 R CB 2.273 32.612 30.300 0.065 0.000 1.170 294 R HN 0.643 nan 8.270 nan 0.000 0.446 295 A N 3.103 125.898 122.820 -0.041 0.000 2.340 295 A HA 0.804 5.125 4.320 0.000 0.000 0.331 295 A C -1.146 176.488 177.584 0.083 0.000 1.140 295 A CA -0.473 51.647 52.037 0.138 0.000 0.801 295 A CB 0.659 19.780 19.000 0.202 0.000 1.234 295 A HN 0.545 nan 8.150 nan 0.000 0.469 296 F N 0.542 120.681 119.950 0.315 0.000 2.563 296 F HA 0.609 5.136 4.527 0.000 0.000 0.316 296 F C 0.475 176.268 175.800 -0.011 0.000 1.076 296 F CA -0.542 57.536 58.000 0.131 0.000 0.921 296 F CB 2.414 41.399 39.000 -0.023 0.000 1.209 296 F HN 0.717 nan 8.300 nan 0.000 0.462 297 K N -0.515 119.787 120.400 -0.163 0.000 2.395 297 K HA 0.816 5.136 4.320 0.000 0.000 0.245 297 K C 0.356 176.884 176.600 -0.121 0.000 1.017 297 K CA -0.724 55.325 56.287 -0.396 0.000 0.852 297 K CB 1.927 33.659 32.500 -1.280 0.000 1.311 297 K HN 0.910 nan 8.250 nan 0.000 0.452 298 G N -0.112 108.624 108.800 -0.107 0.000 2.176 298 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 298 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 298 G C 0.015 174.936 174.900 0.035 0.000 1.024 298 G CA 0.219 45.299 45.100 -0.033 0.000 0.755 298 G HN 0.984 nan 8.290 nan 0.000 0.507 299 V N -3.045 116.914 119.914 0.075 0.000 2.904 299 V HA 0.947 5.067 4.120 0.000 0.000 0.305 299 V C 0.634 176.765 176.094 0.063 0.000 1.067 299 V CA 0.216 62.554 62.300 0.063 0.000 1.044 299 V CB 1.482 33.356 31.823 0.085 0.000 1.050 299 V HN 1.552 nan 8.190 nan 0.000 0.475 300 S N 1.612 117.310 115.700 -0.004 0.000 2.687 300 S HA 0.846 5.317 4.470 0.000 0.000 0.283 300 S C 0.400 174.990 174.600 -0.017 0.000 1.170 300 S CA -0.349 57.853 58.200 0.003 0.000 1.008 300 S CB 0.940 64.119 63.200 -0.034 0.000 1.026 300 S HN 1.616 nan 8.310 nan 0.000 0.541 301 G N -1.275 107.545 108.800 0.033 0.000 2.531 301 G HA2 0.606 4.566 3.960 0.000 0.000 0.281 301 G HA3 0.606 4.566 3.960 0.000 0.000 0.281 301 G C 0.976 175.838 174.900 -0.062 0.000 1.382 301 G CA 0.049 45.157 45.100 0.014 0.000 1.045 301 G HN 2.042 nan 8.290 nan 0.000 0.533 302 G N -0.472 108.301 108.800 -0.046 0.000 2.345 302 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 302 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 302 G C 0.666 175.522 174.900 -0.074 0.000 1.058 302 G CA 0.826 45.902 45.100 -0.041 0.000 0.632 302 G HN 1.188 nan 8.290 nan 0.000 0.508 303 N N 0.542 119.145 118.700 -0.162 0.000 2.571 303 N HA 0.486 5.227 4.740 0.000 0.000 0.298 303 N C 1.153 176.509 175.510 -0.257 0.000 1.671 303 N CA 1.176 54.123 53.050 -0.172 0.000 0.900 303 N CB 0.050 38.427 38.487 -0.182 0.000 1.365 303 N HN 1.545 nan 8.380 nan 0.000 0.493 304 G N -0.167 108.445 108.800 -0.312 0.000 2.187 304 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 304 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 304 G C 1.001 175.518 174.900 -0.640 0.000 1.000 304 G CA 0.548 45.425 45.100 -0.372 0.000 0.718 304 G HN 1.330 nan 8.290 nan 0.000 0.519 305 G N -1.835 106.506 108.800 -0.764 0.000 2.176 305 G HA2 -0.258 3.703 3.960 0.000 0.000 0.253 305 G HA3 -0.258 3.703 3.960 0.000 0.000 0.253 305 G C 0.318 174.706 174.900 -0.854 0.000 0.979 305 G CA 0.974 45.751 45.100 -0.538 0.000 0.641 305 G HN 1.146 nan 8.290 nan 0.000 0.530 306 Q N -0.646 118.583 119.800 -0.951 0.000 2.352 306 Q HA 0.454 4.795 4.340 0.000 0.000 0.260 306 Q C 0.398 175.757 176.000 -1.067 0.000 0.976 306 Q CA -0.474 54.457 55.803 -1.452 0.000 0.881 306 Q CB 0.277 28.044 28.738 -1.619 0.000 1.235 306 Q HN 0.637 nan 8.270 nan 0.000 0.419 307 Y N -1.127 118.757 120.300 -0.693 0.000 3.078 307 Y HA -0.261 4.290 4.550 0.000 0.000 0.202 307 Y C -0.065 175.618 175.900 -0.362 0.000 1.322 307 Y CA 0.672 58.505 58.100 -0.445 0.000 1.118 307 Y CB -2.316 35.962 38.460 -0.303 0.000 1.343 307 Y HN 0.469 nan 8.280 nan 0.000 0.499 308 S N -0.498 115.015 115.700 -0.311 0.000 2.638 308 S HA 0.859 5.329 4.470 0.000 0.000 0.302 308 S C 0.274 174.794 174.600 -0.134 0.000 1.096 308 S CA -0.130 57.943 58.200 -0.211 0.000 0.953 308 S CB 1.454 64.510 63.200 -0.241 0.000 1.107 308 S HN 0.581 nan 8.310 nan 0.000 0.503 309 S N 2.312 117.964 115.700 -0.081 0.000 2.614 309 S HA 0.555 5.025 4.470 0.000 0.000 0.265 309 S C -0.208 174.399 174.600 0.012 0.000 1.303 309 S CA -0.433 57.732 58.200 -0.058 0.000 1.000 309 S CB 0.220 63.367 63.200 -0.089 0.000 0.935 309 S HN 0.996 nan 8.310 nan 0.000 0.551 310 H N -1.897 117.146 119.070 -0.044 0.000 2.933 310 H HA 0.555 5.111 4.556 0.000 0.000 0.310 310 H C -1.119 174.213 175.328 0.006 0.000 1.351 310 H CA -0.582 55.463 56.048 -0.006 0.000 1.137 310 H CB 0.899 30.715 29.762 0.090 0.000 1.853 310 H HN 0.704 nan 8.280 nan 0.000 0.539 311 S N -0.210 115.541 115.700 0.086 0.000 2.661 311 S HA 0.201 4.671 4.470 0.000 0.000 0.245 311 S C -0.485 174.173 174.600 0.097 0.000 1.117 311 S CA -0.533 57.666 58.200 -0.002 0.000 1.091 311 S CB -0.627 62.544 63.200 -0.048 0.000 0.887 311 S HN 0.568 nan 8.310 nan 0.000 0.491 312 T N 4.543 119.325 114.554 0.380 0.000 2.780 312 T HA 0.400 4.750 4.350 0.000 0.000 0.294 312 T C -2.681 172.218 174.700 0.332 0.000 0.949 312 T CA -1.130 61.186 62.100 0.361 0.000 1.074 312 T CB 0.620 69.702 68.868 0.357 0.000 0.910 312 T HN 0.163 nan 8.240 nan 0.000 0.501 313 P HA 0.176 nan 4.420 nan 0.000 0.264 313 P C 0.893 178.368 177.300 0.291 0.000 1.193 313 P CA 0.026 63.281 63.100 0.258 0.000 0.763 313 P CB 0.436 32.276 31.700 0.233 0.000 0.810 314 G N 0.976 109.926 108.800 0.251 0.000 2.986 314 G HA2 0.189 4.149 3.960 0.000 0.000 0.213 314 G HA3 0.189 4.149 3.960 0.000 0.000 0.213 314 G C 0.526 175.592 174.900 0.277 0.000 1.156 314 G CA 0.152 45.433 45.100 0.301 0.000 0.763 314 G HN 0.659 nan 8.290 nan 0.000 0.547 315 E N -0.080 120.243 120.200 0.206 0.000 2.349 315 E HA 0.524 4.874 4.350 0.000 0.000 0.262 315 E C -0.394 176.309 176.600 0.172 0.000 1.088 315 E CA 0.052 56.549 56.400 0.162 0.000 0.899 315 E CB 0.234 30.002 29.700 0.113 0.000 1.044 315 E HN 0.483 nan 8.360 nan 0.000 0.420 316 D N 2.321 122.808 120.400 0.144 0.000 2.505 316 D HA 0.603 5.243 4.640 0.000 0.000 0.249 316 D C -1.525 174.854 176.300 0.133 0.000 1.082 316 D CA -0.931 53.158 54.000 0.148 0.000 0.839 316 D CB 1.047 41.927 40.800 0.133 0.000 1.317 316 D HN 0.630 nan 8.370 nan 0.000 0.497 317 P HA 0.261 nan 4.420 nan 0.000 0.275 317 P C -0.576 176.841 177.300 0.195 0.000 1.266 317 P CA -0.552 62.644 63.100 0.159 0.000 0.793 317 P CB 0.422 32.206 31.700 0.141 0.000 1.074 318 Y N 2.534 122.890 120.300 0.095 0.000 2.721 318 Y HA 0.022 4.573 4.550 0.000 0.000 0.329 318 Y C -0.953 175.009 175.900 0.103 0.000 1.211 318 Y CA -1.407 56.758 58.100 0.109 0.000 1.512 318 Y CB 0.071 38.600 38.460 0.115 0.000 1.249 318 Y HN 0.282 nan 8.280 nan 0.000 0.549 319 P HA -0.020 nan 4.420 nan 0.000 0.236 319 P C -0.262 176.858 177.300 -0.300 0.000 1.177 319 P CA 0.933 63.888 63.100 -0.243 0.000 0.773 319 P CB 0.366 31.966 31.700 -0.166 0.000 0.878 320 S N -0.784 114.572 115.700 -0.573 0.000 2.971 320 S HA 0.463 4.933 4.470 0.000 0.000 0.320 320 S C 0.709 175.232 174.600 -0.129 0.000 1.111 320 S CA 0.197 58.218 58.200 -0.299 0.000 0.870 320 S CB 0.891 63.932 63.200 -0.264 0.000 1.331 320 S HN 0.021 nan 8.310 nan 0.000 0.635 321 T N -2.333 112.117 114.554 -0.172 0.000 3.091 321 T HA 0.260 4.610 4.350 0.000 0.000 0.277 321 T C -0.261 173.973 174.700 -0.776 0.000 0.996 321 T CA -0.024 61.803 62.100 -0.455 0.000 0.897 321 T CB -0.353 68.373 68.868 -0.238 0.000 1.109 321 T HN 0.522 nan 8.240 nan 0.000 0.534 322 D N 2.024 122.266 120.400 -0.263 0.000 2.383 322 D HA 0.057 4.697 4.640 0.000 0.000 0.245 322 D C -1.015 175.247 176.300 -0.064 0.000 1.263 322 D CA -0.567 53.395 54.000 -0.063 0.000 0.936 322 D CB -0.271 40.663 40.800 0.222 0.000 1.053 322 D HN 0.327 nan 8.370 nan 0.000 0.507 323 Y N 4.469 124.789 120.300 0.033 0.000 2.714 323 Y HA 0.137 4.688 4.550 0.000 0.000 0.333 323 Y C 0.880 176.681 175.900 -0.165 0.000 1.220 323 Y CA -1.194 56.769 58.100 -0.229 0.000 1.513 323 Y CB -0.383 37.973 38.460 -0.174 0.000 1.435 323 Y HN 0.498 nan 8.280 nan 0.000 0.489 324 W N 1.037 122.400 121.300 0.105 0.000 3.292 324 W HA 0.228 4.889 4.660 0.000 0.000 0.263 324 W C -0.664 175.867 176.519 0.020 0.000 1.318 324 W CA -0.468 56.906 57.345 0.049 0.000 1.663 324 W CB 0.016 29.508 29.460 0.054 0.000 1.114 324 W HN 0.289 nan 8.180 nan 0.000 0.706 325 L N 2.789 123.969 121.223 -0.072 0.000 2.334 325 L HA 0.401 4.741 4.340 0.000 0.000 0.286 325 L C 0.511 177.398 176.870 0.029 0.000 1.108 325 L CA -0.882 53.983 54.840 0.042 0.000 0.875 325 L CB -0.069 41.845 42.059 -0.242 0.000 1.246 325 L HN 0.030 nan 8.230 nan 0.000 0.439 326 V N 4.692 124.666 119.914 0.100 0.000 2.584 326 V HA 0.355 4.475 4.120 0.000 0.000 0.303 326 V C 1.487 177.472 176.094 -0.182 0.000 1.035 326 V CA 1.019 63.306 62.300 -0.022 0.000 1.172 326 V CB -0.479 31.295 31.823 -0.081 0.000 0.896 326 V HN 1.140 nan 8.190 nan 0.000 0.486 327 G N 2.371 110.879 108.800 -0.486 0.000 2.225 327 G HA2 -0.216 3.745 3.960 0.000 0.000 0.254 327 G HA3 -0.216 3.745 3.960 0.000 0.000 0.254 327 G C 0.727 175.351 174.900 -0.461 0.000 0.988 327 G CA 0.581 45.084 45.100 -0.995 0.000 0.625 327 G HN 2.137 nan 8.290 nan 0.000 0.527 328 C N 2.230 121.356 119.300 -0.290 0.000 2.210 328 C HA 0.611 5.071 4.460 0.000 0.000 0.377 328 C C 1.784 176.653 174.990 -0.202 0.000 1.037 328 C CA 0.177 59.053 59.018 -0.237 0.000 1.405 328 C CB -1.241 26.354 27.740 -0.241 0.000 1.802 328 C HN 0.540 nan 8.230 nan 0.000 0.495 329 E N 1.100 121.203 120.200 -0.162 0.000 2.208 329 E HA -0.178 4.172 4.350 0.000 0.000 0.193 329 E C 1.968 178.476 176.600 -0.153 0.000 0.988 329 E CA 0.803 57.124 56.400 -0.132 0.000 0.828 329 E CB 0.125 29.778 29.700 -0.078 0.000 0.763 329 E HN 0.848 nan 8.360 nan 0.000 0.478 330 E N 0.442 120.554 120.200 -0.148 0.000 2.077 330 E HA -0.206 4.144 4.350 0.000 0.000 0.193 330 E C 1.931 178.410 176.600 -0.201 0.000 0.989 330 E CA 1.212 57.529 56.400 -0.137 0.000 0.800 330 E CB -0.000 29.635 29.700 -0.109 0.000 0.746 330 E HN 0.271 nan 8.360 nan 0.000 0.452 331 C N 0.073 119.219 119.300 -0.257 0.000 2.413 331 C HA -0.102 4.358 4.460 0.000 0.000 0.277 331 C C 2.670 177.325 174.990 -0.560 0.000 1.265 331 C CA 0.443 59.242 59.018 -0.366 0.000 1.752 331 C CB -0.826 26.680 27.740 -0.391 0.000 1.998 331 C HN 0.334 nan 8.230 nan 0.000 0.489 332 V N 0.968 120.564 119.914 -0.531 0.000 2.307 332 V HA -0.207 3.913 4.120 0.000 0.000 0.245 332 V C 2.731 178.526 176.094 -0.499 0.000 1.045 332 V CA 2.155 64.027 62.300 -0.712 0.000 1.024 332 V CB -0.730 30.905 31.823 -0.313 0.000 0.651 332 V HN 0.532 nan 8.190 nan 0.000 0.449 333 R N 0.369 120.698 120.500 -0.285 0.000 2.070 333 R HA -0.177 4.164 4.340 0.000 0.000 0.233 333 R C 1.672 177.871 176.300 -0.169 0.000 1.137 333 R CA 2.145 58.140 56.100 -0.174 0.000 0.945 333 R CB -0.371 29.861 30.300 -0.113 0.000 0.845 333 R HN 0.469 nan 8.270 nan 0.000 0.430 334 D N 0.726 121.014 120.400 -0.185 0.000 2.349 334 D HA -0.004 4.636 4.640 0.000 0.000 0.224 334 D C -0.078 176.126 176.300 -0.160 0.000 1.029 334 D CA 0.391 54.311 54.000 -0.133 0.000 0.879 334 D CB 0.147 40.889 40.800 -0.097 0.000 0.906 334 D HN 0.237 nan 8.370 nan 0.000 0.528 335 K N 0.843 121.056 120.400 -0.312 0.000 3.096 335 K HA -0.176 4.144 4.320 0.000 0.000 0.266 335 K C -0.528 175.993 176.600 -0.131 0.000 1.043 335 K CA 0.561 56.675 56.287 -0.288 0.000 0.758 335 K CB -1.092 31.429 32.500 0.035 0.000 1.260 335 K HN 0.134 nan 8.250 nan 0.000 0.481 336 D N -0.612 119.583 120.400 -0.341 0.000 2.591 336 D HA 0.125 4.765 4.640 0.000 0.000 0.222 336 D C -2.308 173.656 176.300 -0.560 0.000 1.360 336 D CA -1.553 52.193 54.000 -0.424 0.000 0.967 336 D CB 1.635 42.317 40.800 -0.196 0.000 1.456 336 D HN -0.147 nan 8.370 nan 0.000 0.588 337 P HA 0.159 nan 4.420 nan 0.000 0.255 337 P C 0.728 177.549 177.300 -0.798 0.000 1.248 337 P CA -0.018 62.522 63.100 -0.934 0.000 0.807 337 P CB 0.554 31.324 31.700 -1.550 0.000 1.150 338 R N -0.566 119.628 120.500 -0.509 0.000 2.297 338 R HA 0.205 4.545 4.340 0.000 0.000 0.197 338 R C 0.613 176.836 176.300 -0.129 0.000 0.943 338 R CA 0.197 56.167 56.100 -0.216 0.000 1.038 338 R CB 0.233 30.490 30.300 -0.070 0.000 0.957 338 R HN 0.138 nan 8.270 nan 0.000 0.484 339 I N -0.509 119.978 120.570 -0.139 0.000 2.722 339 I HA 0.769 4.940 4.170 0.000 0.000 0.295 339 I C -1.757 174.325 176.117 -0.059 0.000 1.161 339 I CA -0.856 60.426 61.300 -0.030 0.000 1.032 339 I CB 1.829 39.830 38.000 0.001 0.000 1.244 339 I HN 0.068 nan 8.210 nan 0.000 0.421 340 A N 3.949 126.775 122.820 0.011 0.000 2.520 340 A HA 0.849 5.169 4.320 0.000 0.000 0.298 340 A C -0.261 177.356 177.584 0.054 0.000 1.051 340 A CA 0.022 52.037 52.037 -0.037 0.000 0.690 340 A CB 1.632 20.548 19.000 -0.139 0.000 1.281 340 A HN 1.980 nan 8.150 nan 0.000 0.402 341 S N 0.973 116.696 115.700 0.039 0.000 2.593 341 S HA 0.259 4.729 4.470 0.000 0.000 0.269 341 S C 0.902 175.525 174.600 0.039 0.000 1.334 341 S CA 0.304 58.563 58.200 0.099 0.000 1.015 341 S CB 0.166 63.401 63.200 0.059 0.000 0.912 341 S HN 1.258 nan 8.310 nan 0.000 0.541 342 Y N 2.114 122.408 120.300 -0.011 0.000 2.165 342 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 342 Y C 2.696 178.533 175.900 -0.106 0.000 1.155 342 Y CA 2.176 60.223 58.100 -0.088 0.000 1.164 342 Y CB -0.384 37.995 38.460 -0.136 0.000 0.978 342 Y HN 0.843 nan 8.280 nan 0.000 0.513 343 R N -0.053 120.402 120.500 -0.076 0.000 2.094 343 R HA -0.309 4.032 4.340 0.000 0.000 0.239 343 R C 2.406 178.576 176.300 -0.216 0.000 1.137 343 R CA 2.231 58.262 56.100 -0.115 0.000 0.943 343 R CB -0.434 29.894 30.300 0.048 0.000 0.850 343 R HN 0.434 nan 8.270 nan 0.000 0.433 344 Q N 0.514 120.211 119.800 -0.172 0.000 2.079 344 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 344 Q C 2.036 177.864 176.000 -0.287 0.000 0.974 344 Q CA 1.646 57.337 55.803 -0.188 0.000 0.840 344 Q CB -0.210 28.437 28.738 -0.152 0.000 0.898 344 Q HN 0.490 nan 8.270 nan 0.000 0.430 345 L N 0.157 121.144 121.223 -0.393 0.000 2.083 345 L HA -0.147 4.193 4.340 0.000 0.000 0.209 345 L C 2.496 179.046 176.870 -0.532 0.000 1.083 345 L CA 1.661 56.186 54.840 -0.526 0.000 0.752 345 L CB -0.500 41.153 42.059 -0.677 0.000 0.899 345 L HN 0.406 nan 8.230 nan 0.000 0.433 346 E N 0.213 120.043 120.200 -0.615 0.000 2.072 346 E HA -0.260 4.091 4.350 0.000 0.000 0.191 346 E C 2.199 178.650 176.600 -0.248 0.000 0.985 346 E CA 1.160 57.269 56.400 -0.486 0.000 0.801 346 E CB 0.074 29.422 29.700 -0.587 0.000 0.750 346 E HN 0.485 nan 8.360 nan 0.000 0.452 347 Q N -0.315 119.363 119.800 -0.202 0.000 2.167 347 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 347 Q C 2.120 178.127 176.000 0.013 0.000 0.970 347 Q CA 1.507 57.264 55.803 -0.077 0.000 0.855 347 Q CB 0.001 28.703 28.738 -0.061 0.000 0.911 347 Q HN 0.367 nan 8.270 nan 0.000 0.438 348 M N -0.233 119.321 119.600 -0.077 0.000 2.132 348 M HA -0.160 4.321 4.480 0.000 0.000 0.263 348 M C 1.913 178.331 176.300 0.196 0.000 1.065 348 M CA 1.297 56.604 55.300 0.011 0.000 1.122 348 M CB -0.067 32.361 32.600 -0.286 0.000 1.365 348 M HN 0.215 nan 8.290 nan 0.000 0.411 349 L N -0.372 120.848 121.223 -0.004 0.000 2.083 349 L HA -0.254 4.086 4.340 0.000 0.000 0.209 349 L C 2.493 179.403 176.870 0.068 0.000 1.083 349 L CA 1.444 56.308 54.840 0.041 0.000 0.752 349 L CB -0.481 41.544 42.059 -0.057 0.000 0.899 349 L HN 0.396 nan 8.230 nan 0.000 0.433 350 Q N -0.615 119.206 119.800 0.035 0.000 2.079 350 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 350 Q C 2.004 178.009 176.000 0.009 0.000 0.974 350 Q CA 1.249 57.062 55.803 0.016 0.000 0.840 350 Q CB -0.319 28.416 28.738 -0.005 0.000 0.898 350 Q HN 0.563 nan 8.270 nan 0.000 0.430 351 G N 0.555 109.401 108.800 0.076 0.000 2.807 351 G HA2 -0.129 3.832 3.960 0.000 0.000 0.207 351 G HA3 -0.129 3.832 3.960 0.000 0.000 0.207 351 G C 0.423 175.026 174.900 -0.495 0.000 1.151 351 G CA 0.401 45.390 45.100 -0.185 0.000 0.800 351 G HN 0.577 nan 8.290 nan 0.000 0.523 352 N N -1.214 117.393 118.700 -0.155 0.000 2.650 352 N HA -0.258 4.482 4.740 0.000 0.000 0.272 352 N C 0.517 175.905 175.510 -0.204 0.000 1.058 352 N CA 1.282 54.255 53.050 -0.129 0.000 0.765 352 N CB -2.468 35.935 38.487 -0.139 0.000 0.902 352 N HN 0.588 nan 8.380 nan 0.000 0.551 353 Y N -0.560 119.779 120.300 0.064 0.000 2.555 353 Y HA 0.453 5.003 4.550 0.000 0.000 0.259 353 Y C 2.025 177.879 175.900 -0.077 0.000 1.179 353 Y CA 0.524 58.657 58.100 0.054 0.000 1.230 353 Y CB 0.500 39.061 38.460 0.168 0.000 1.146 353 Y HN 1.172 nan 8.280 nan 0.000 0.526 354 G N -0.840 107.927 108.800 -0.056 0.000 2.131 354 G HA2 -0.290 3.670 3.960 0.000 0.000 0.223 354 G HA3 -0.290 3.670 3.960 0.000 0.000 0.223 354 G C -0.452 174.057 174.900 -0.651 0.000 0.990 354 G CA -0.578 44.292 45.100 -0.384 0.000 0.671 354 G HN 0.270 nan 8.290 nan 0.000 0.521 355 Y N 0.340 120.545 120.300 -0.158 0.000 2.310 355 Y HA 0.628 5.178 4.550 0.000 0.000 0.326 355 Y C 0.673 176.525 175.900 -0.080 0.000 1.151 355 Y CA 0.471 58.508 58.100 -0.105 0.000 1.195 355 Y CB 1.319 39.794 38.460 0.024 0.000 1.210 355 Y HN 0.525 nan 8.280 nan 0.000 0.483 356 Q N 3.030 122.890 119.800 0.100 0.000 2.293 356 Q HA 0.472 4.812 4.340 0.000 0.000 0.261 356 Q C -0.630 175.420 176.000 0.083 0.000 0.960 356 Q CA -1.268 54.576 55.803 0.069 0.000 0.882 356 Q CB 1.228 30.000 28.738 0.057 0.000 1.275 356 Q HN 0.763 nan 8.270 nan 0.000 0.445 357 R N 2.672 123.205 120.500 0.055 0.000 2.216 357 R HA 0.593 4.933 4.340 0.000 0.000 0.332 357 R C -0.996 175.277 176.300 -0.045 0.000 1.056 357 R CA -0.049 56.078 56.100 0.045 0.000 0.901 357 R CB 0.079 30.435 30.300 0.093 0.000 1.039 357 R HN 0.704 nan 8.270 nan 0.000 0.456 358 L N 3.679 124.738 121.223 -0.274 0.000 2.313 358 L HA 0.588 4.928 4.340 0.000 0.000 0.268 358 L C -0.588 176.126 176.870 -0.259 0.000 1.010 358 L CA -0.990 53.585 54.840 -0.442 0.000 0.814 358 L CB 1.743 43.202 42.059 -0.999 0.000 1.304 358 L HN 0.619 nan 8.230 nan 0.000 0.441 359 W N 2.100 123.292 121.300 -0.181 0.000 2.839 359 W HA 0.307 4.968 4.660 0.000 0.000 0.334 359 W C -1.402 175.229 176.519 0.187 0.000 1.064 359 W CA -0.585 56.776 57.345 0.028 0.000 1.236 359 W CB 1.918 31.378 29.460 0.001 0.000 1.405 359 W HN 0.447 nan 8.180 nan 0.000 0.478 360 N N 4.082 122.488 118.700 -0.489 0.000 2.485 360 N HA 0.014 4.754 4.740 0.000 0.000 0.243 360 N C 0.376 175.465 175.510 -0.701 0.000 0.987 360 N CA 0.131 52.946 53.050 -0.391 0.000 0.940 360 N CB 1.083 39.328 38.487 -0.403 0.000 1.122 360 N HN 0.466 nan 8.380 nan 0.000 0.509 361 D N 2.710 122.982 120.400 -0.214 0.000 2.363 361 D HA -0.020 4.620 4.640 0.000 0.000 0.226 361 D C 0.782 177.042 176.300 -0.068 0.000 1.020 361 D CA 0.822 54.814 54.000 -0.014 0.000 0.892 361 D CB 0.490 41.428 40.800 0.230 0.000 0.900 361 D HN 0.264 nan 8.370 nan 0.000 0.531 362 K N -0.088 120.240 120.400 -0.119 0.000 2.172 362 K HA 0.029 4.349 4.320 0.000 0.000 0.203 362 K C 2.118 178.679 176.600 -0.065 0.000 1.040 362 K CA 1.611 57.865 56.287 -0.056 0.000 0.974 362 K CB -0.611 31.873 32.500 -0.027 0.000 0.857 362 K HN 0.383 nan 8.250 nan 0.000 0.464 363 T N -0.472 113.955 114.554 -0.212 0.000 3.055 363 T HA 0.029 4.379 4.350 0.000 0.000 0.265 363 T C 0.424 174.890 174.700 -0.389 0.000 1.111 363 T CA 0.171 62.110 62.100 -0.270 0.000 1.118 363 T CB -0.010 68.587 68.868 -0.453 0.000 0.909 363 T HN -0.007 nan 8.240 nan 0.000 0.501 364 K N 2.114 122.173 120.400 -0.569 0.000 3.096 364 K HA -0.118 4.202 4.320 0.000 0.000 0.266 364 K C 0.038 176.095 176.600 -0.906 0.000 1.043 364 K CA 1.280 57.122 56.287 -0.742 0.000 0.758 364 K CB -2.821 29.348 32.500 -0.552 0.000 1.260 364 K HN 0.907 nan 8.250 nan 0.000 0.481 365 T N -2.483 111.328 114.554 -1.239 0.000 2.903 365 T HA 0.723 5.073 4.350 0.000 0.000 0.299 365 T C -2.930 171.316 174.700 -0.757 0.000 1.093 365 T CA -1.804 59.793 62.100 -0.838 0.000 1.002 365 T CB 3.808 72.423 68.868 -0.422 0.000 1.127 365 T HN -0.145 nan 8.240 nan 0.000 0.488 366 P HA 0.540 nan 4.420 nan 0.000 0.280 366 P C -1.658 175.670 177.300 0.046 0.000 1.272 366 P CA -0.526 62.545 63.100 -0.048 0.000 0.819 366 P CB 0.718 32.331 31.700 -0.146 0.000 1.122 367 Y N -2.042 118.296 120.300 0.064 0.000 2.592 367 Y HA 0.603 5.154 4.550 0.000 0.000 0.334 367 Y C -1.693 174.334 175.900 0.211 0.000 1.136 367 Y CA -1.433 56.721 58.100 0.091 0.000 1.042 367 Y CB 0.587 39.017 38.460 -0.050 0.000 1.325 367 Y HN 0.090 nan 8.280 nan 0.000 0.457 368 L N 3.207 124.567 121.223 0.229 0.000 2.322 368 L HA 0.486 4.827 4.340 0.000 0.000 0.279 368 L C -1.338 175.767 176.870 0.391 0.000 1.036 368 L CA -1.065 53.896 54.840 0.201 0.000 0.807 368 L CB 1.679 43.754 42.059 0.026 0.000 1.226 368 L HN 0.760 nan 8.230 nan 0.000 0.433 369 Y N 1.884 122.349 120.300 0.276 0.000 2.346 369 Y HA 0.319 4.869 4.550 0.000 0.000 0.332 369 Y C -0.958 175.105 175.900 0.272 0.000 0.985 369 Y CA -1.258 57.040 58.100 0.329 0.000 1.112 369 Y CB 1.225 39.862 38.460 0.295 0.000 1.170 369 Y HN 0.529 nan 8.280 nan 0.000 0.447 370 H N 5.432 124.401 119.070 -0.168 0.000 2.690 370 H HA 0.563 5.119 4.556 0.000 0.000 0.280 370 H C 0.683 175.555 175.328 -0.760 0.000 1.138 370 H CA 0.264 56.056 56.048 -0.426 0.000 1.241 370 H CB 1.060 30.639 29.762 -0.306 0.000 1.394 370 H HN 0.889 nan 8.280 nan 0.000 0.489 371 A N 3.548 125.768 122.820 -1.000 0.000 1.892 371 A HA -0.293 4.027 4.320 0.000 0.000 0.218 371 A C 2.396 179.880 177.584 -0.167 0.000 1.188 371 A CA 2.337 53.963 52.037 -0.685 0.000 0.631 371 A CB -1.308 17.463 19.000 -0.381 0.000 0.822 371 A HN 0.807 nan 8.150 nan 0.000 0.447 372 Q N -0.131 119.639 119.800 -0.050 0.000 1.927 372 Q HA -0.290 4.051 4.340 0.000 0.000 0.210 372 Q C 1.789 177.857 176.000 0.112 0.000 1.001 372 Q CA 2.328 58.186 55.803 0.092 0.000 0.862 372 Q CB -1.261 27.572 28.738 0.160 0.000 0.934 372 Q HN 0.795 nan 8.270 nan 0.000 0.420 373 N N -0.485 118.293 118.700 0.131 0.000 2.515 373 N HA 0.321 5.061 4.740 0.000 0.000 0.185 373 N C 0.863 176.367 175.510 -0.008 0.000 1.109 373 N CA 1.065 54.072 53.050 -0.072 0.000 0.903 373 N CB 0.489 38.778 38.487 -0.329 0.000 0.969 373 N HN 0.920 nan 8.380 nan 0.000 0.450 374 G N 0.198 109.046 108.800 0.078 0.000 2.326 374 G HA2 -0.221 3.739 3.960 0.000 0.000 0.286 374 G HA3 -0.221 3.739 3.960 0.000 0.000 0.286 374 G C -0.857 174.166 174.900 0.205 0.000 1.096 374 G CA -0.309 44.891 45.100 0.166 0.000 1.003 374 G HN 0.114 nan 8.290 nan 0.000 0.503 375 L N -0.364 121.034 121.223 0.292 0.000 2.334 375 L HA 0.900 5.240 4.340 0.000 0.000 0.276 375 L C -0.096 177.138 176.870 0.607 0.000 1.014 375 L CA -1.614 53.461 54.840 0.391 0.000 0.815 375 L CB 1.671 43.969 42.059 0.399 0.000 1.268 375 L HN 0.251 nan 8.230 nan 0.000 0.428 376 F N 3.024 123.212 119.950 0.397 0.000 2.547 376 F HA 0.762 5.289 4.527 0.000 0.000 0.316 376 F C -1.075 174.965 175.800 0.401 0.000 1.121 376 F CA -0.737 57.478 58.000 0.359 0.000 0.911 376 F CB 1.651 40.717 39.000 0.109 0.000 1.179 376 F HN 0.095 nan 8.300 nan 0.000 0.443 377 V N 4.691 124.382 119.914 -0.372 0.000 2.483 377 V HA 0.418 4.539 4.120 0.000 0.000 0.297 377 V C -0.364 175.469 176.094 -0.435 0.000 1.027 377 V CA -0.698 61.455 62.300 -0.245 0.000 0.855 377 V CB 1.741 33.501 31.823 -0.105 0.000 0.995 377 V HN 0.841 nan 8.190 nan 0.000 0.424 378 T N 5.407 119.834 114.554 -0.212 0.000 2.795 378 T HA 0.760 5.110 4.350 0.000 0.000 0.282 378 T C -0.905 173.923 174.700 0.213 0.000 0.980 378 T CA -0.156 61.925 62.100 -0.032 0.000 1.012 378 T CB 0.544 69.469 68.868 0.094 0.000 0.936 378 T HN 0.825 nan 8.240 nan 0.000 0.457 379 Y N 1.399 121.704 120.300 0.009 0.000 2.764 379 Y HA 0.782 5.332 4.550 0.000 0.000 0.331 379 Y C -1.655 174.258 175.900 0.022 0.000 1.280 379 Y CA -1.626 56.473 58.100 -0.002 0.000 1.065 379 Y CB 0.422 38.879 38.460 -0.004 0.000 1.319 379 Y HN 0.502 nan 8.280 nan 0.000 0.453 380 D N 0.430 120.743 120.400 -0.145 0.000 2.419 380 D HA 0.539 5.179 4.640 0.000 0.000 0.234 380 D C -1.368 174.642 176.300 -0.483 0.000 1.014 380 D CA -0.086 53.734 54.000 -0.301 0.000 0.919 380 D CB 1.861 42.653 40.800 -0.014 0.000 1.366 380 D HN 0.729 nan 8.370 nan 0.000 0.490 381 D N -0.943 119.035 120.400 -0.704 0.000 2.812 381 D HA 0.392 5.032 4.640 0.000 0.000 0.318 381 D C 0.345 176.102 176.300 -0.904 0.000 1.234 381 D CA -0.771 52.785 54.000 -0.739 0.000 0.989 381 D CB 0.367 41.084 40.800 -0.138 0.000 1.442 381 D HN 0.287 nan 8.370 nan 0.000 0.537 382 A N -0.447 122.033 122.820 -0.565 0.000 2.024 382 A HA -0.193 4.127 4.320 0.000 0.000 0.220 382 A C 1.858 179.442 177.584 0.000 0.000 1.164 382 A CA 2.172 54.056 52.037 -0.254 0.000 0.643 382 A CB -0.900 18.016 19.000 -0.141 0.000 0.806 382 A HN 0.678 nan 8.150 nan 0.000 0.451 383 E N 0.206 120.382 120.200 -0.040 0.000 2.076 383 E HA -0.134 4.216 4.350 0.000 0.000 0.190 383 E C 2.201 178.964 176.600 0.272 0.000 0.979 383 E CA 1.228 57.639 56.400 0.019 0.000 0.807 383 E CB -0.103 29.506 29.700 -0.152 0.000 0.761 383 E HN 0.716 nan 8.360 nan 0.000 0.454 384 S N 0.080 115.997 115.700 0.362 0.000 2.399 384 S HA -0.128 4.343 4.470 0.000 0.000 0.231 384 S C 1.784 176.689 174.600 0.509 0.000 1.022 384 S CA 0.607 59.119 58.200 0.520 0.000 0.983 384 S CB -0.503 62.828 63.200 0.219 0.000 0.803 384 S HN 0.221 nan 8.310 nan 0.000 0.480 385 F N 2.474 122.534 119.950 0.182 0.000 2.269 385 F HA 0.168 4.695 4.527 0.000 0.000 0.301 385 F C 2.264 178.115 175.800 0.085 0.000 1.082 385 F CA 0.104 58.205 58.000 0.169 0.000 1.360 385 F CB -0.781 38.321 39.000 0.171 0.000 1.041 385 F HN 0.293 nan 8.300 nan 0.000 0.512 386 K N -0.728 119.683 120.400 0.017 0.000 2.057 386 K HA -0.202 4.118 4.320 0.000 0.000 0.207 386 K C 1.984 178.406 176.600 -0.296 0.000 1.049 386 K CA 1.777 57.723 56.287 -0.568 0.000 0.931 386 K CB -0.490 31.578 32.500 -0.719 0.000 0.714 386 K HN 0.232 nan 8.250 nan 0.000 0.440 387 Y N 1.291 121.651 120.300 0.099 0.000 2.200 387 Y HA -0.122 4.429 4.550 0.000 0.000 0.290 387 Y C 2.195 178.190 175.900 0.159 0.000 1.137 387 Y CA 1.105 59.297 58.100 0.154 0.000 1.163 387 Y CB -0.145 38.429 38.460 0.190 0.000 0.988 387 Y HN -0.049 nan 8.280 nan 0.000 0.518 388 K N 0.013 120.585 120.400 0.287 0.000 2.057 388 K HA -0.151 4.170 4.320 0.000 0.000 0.207 388 K C 2.392 179.146 176.600 0.258 0.000 1.049 388 K CA 1.167 57.586 56.287 0.220 0.000 0.931 388 K CB -0.386 32.223 32.500 0.183 0.000 0.714 388 K HN 0.286 nan 8.250 nan 0.000 0.440 389 A N 1.754 124.673 122.820 0.165 0.000 1.933 389 A HA -0.205 4.115 4.320 0.000 0.000 0.218 389 A C 2.046 179.785 177.584 0.258 0.000 1.175 389 A CA 1.643 53.748 52.037 0.113 0.000 0.628 389 A CB -0.328 18.522 19.000 -0.250 0.000 0.814 389 A HN 0.234 nan 8.150 nan 0.000 0.444 390 K N -1.871 118.645 120.400 0.193 0.000 2.097 390 K HA -0.178 4.143 4.320 0.000 0.000 0.205 390 K C 1.876 178.642 176.600 0.277 0.000 1.050 390 K CA 1.499 57.915 56.287 0.215 0.000 0.938 390 K CB -0.379 32.214 32.500 0.155 0.000 0.718 390 K HN 0.495 nan 8.250 nan 0.000 0.442 391 Y N 1.275 121.693 120.300 0.196 0.000 2.181 391 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 391 Y C 1.735 177.742 175.900 0.178 0.000 1.146 391 Y CA 1.710 59.922 58.100 0.188 0.000 1.164 391 Y CB -0.066 38.471 38.460 0.128 0.000 0.982 391 Y HN 0.017 nan 8.280 nan 0.000 0.515 392 I N 0.107 120.882 120.570 0.342 0.000 2.226 392 I HA -0.353 3.817 4.170 0.000 0.000 0.245 392 I C 2.257 178.466 176.117 0.155 0.000 1.100 392 I CA 1.725 63.177 61.300 0.254 0.000 1.374 392 I CB -0.327 37.910 38.000 0.394 0.000 1.057 392 I HN 0.195 nan 8.210 nan 0.000 0.413 393 K N 0.232 120.770 120.400 0.230 0.000 2.025 393 K HA -0.191 4.129 4.320 0.000 0.000 0.207 393 K C 2.163 178.807 176.600 0.073 0.000 1.049 393 K CA 1.277 57.662 56.287 0.162 0.000 0.933 393 K CB -0.206 32.426 32.500 0.219 0.000 0.714 393 K HN 0.364 nan 8.250 nan 0.000 0.438 394 Q N 0.469 120.300 119.800 0.051 0.000 2.084 394 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 394 Q C 1.825 177.780 176.000 -0.074 0.000 0.978 394 Q CA 1.104 56.904 55.803 -0.005 0.000 0.844 394 Q CB 0.094 28.833 28.738 0.001 0.000 0.898 394 Q HN 0.263 nan 8.270 nan 0.000 0.426 395 Q N 0.166 119.859 119.800 -0.179 0.000 2.444 395 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 395 Q C -0.232 175.729 176.000 -0.065 0.000 0.948 395 Q CA 0.278 55.971 55.803 -0.183 0.000 0.946 395 Q CB 0.452 28.963 28.738 -0.378 0.000 1.027 395 Q HN 0.409 nan 8.270 nan 0.000 0.513 396 Q N 0.398 120.182 119.800 -0.027 0.000 2.453 396 Q HA -0.192 4.148 4.340 0.000 0.000 0.294 396 Q C -0.528 175.480 176.000 0.012 0.000 1.295 396 Q CA 0.305 56.109 55.803 0.002 0.000 0.853 396 Q CB -2.039 26.703 28.738 0.007 0.000 1.193 396 Q HN 0.380 nan 8.270 nan 0.000 0.461 397 L N -1.491 119.741 121.223 0.015 0.000 2.466 397 L HA 0.239 4.579 4.340 0.000 0.000 0.257 397 L C 1.857 178.741 176.870 0.024 0.000 1.189 397 L CA 0.503 55.366 54.840 0.037 0.000 0.813 397 L CB 0.164 42.261 42.059 0.063 0.000 1.118 397 L HN 0.309 nan 8.230 nan 0.000 0.471 398 G N -0.395 108.442 108.800 0.062 0.000 2.471 398 G HA2 0.322 4.283 3.960 0.000 0.000 0.219 398 G HA3 0.322 4.283 3.960 0.000 0.000 0.219 398 G C 0.597 175.451 174.900 -0.077 0.000 1.125 398 G CA 0.768 45.921 45.100 0.088 0.000 0.775 398 G HN 0.971 nan 8.290 nan 0.000 0.548 399 G N -2.056 106.677 108.800 -0.113 0.000 2.373 399 G HA2 0.341 4.301 3.960 0.000 0.000 0.250 399 G HA3 0.341 4.301 3.960 0.000 0.000 0.250 399 G C -1.665 173.209 174.900 -0.043 0.000 1.304 399 G CA 0.100 45.069 45.100 -0.219 0.000 0.948 399 G HN 0.767 nan 8.290 nan 0.000 0.474 400 V N 1.432 121.360 119.914 0.023 0.000 2.823 400 V HA 0.887 5.007 4.120 0.000 0.000 0.312 400 V C -0.430 175.723 176.094 0.098 0.000 1.072 400 V CA -0.656 61.733 62.300 0.148 0.000 0.937 400 V CB 1.761 33.776 31.823 0.321 0.000 1.013 400 V HN 1.141 nan 8.190 nan 0.000 0.430 401 M N 6.593 126.276 119.600 0.138 0.000 2.619 401 M HA 0.689 5.170 4.480 0.000 0.000 0.297 401 M C -2.129 174.331 176.300 0.266 0.000 1.229 401 M CA -0.572 54.794 55.300 0.110 0.000 0.860 401 M CB 2.117 34.804 32.600 0.147 0.000 1.741 401 M HN 0.737 nan 8.290 nan 0.000 0.462 402 F N 1.174 121.169 119.950 0.075 0.000 2.619 402 F HA 0.722 5.249 4.527 0.000 0.000 0.308 402 F C -2.108 173.675 175.800 -0.028 0.000 1.097 402 F CA -1.026 56.919 58.000 -0.091 0.000 0.953 402 F CB 1.188 39.805 39.000 -0.639 0.000 1.287 402 F HN 0.687 nan 8.300 nan 0.000 0.446 403 W N 5.567 126.882 121.300 0.026 0.000 2.411 403 W HA 0.536 5.196 4.660 0.000 0.000 0.317 403 W C -1.867 174.732 176.519 0.134 0.000 1.030 403 W CA -0.682 56.688 57.345 0.042 0.000 1.239 403 W CB 1.468 30.845 29.460 -0.138 0.000 1.304 403 W HN 1.018 nan 8.180 nan 0.000 0.437 404 H N 2.610 121.364 119.070 -0.527 0.000 2.946 404 H HA 0.317 4.873 4.556 0.000 0.000 0.365 404 H C 0.485 175.639 175.328 -0.290 0.000 1.197 404 H CA -0.936 54.660 56.048 -0.752 0.000 1.131 404 H CB 1.550 30.282 29.762 -1.717 0.000 1.849 404 H HN 0.333 nan 8.280 nan 0.000 0.555 405 L N 1.079 122.282 121.223 -0.033 0.000 2.051 405 L HA -0.124 4.216 4.340 0.000 0.000 0.214 405 L C 2.198 178.790 176.870 -0.464 0.000 1.076 405 L CA 2.053 56.952 54.840 0.097 0.000 0.758 405 L CB -0.639 41.572 42.059 0.254 0.000 0.890 405 L HN 1.066 nan 8.230 nan 0.000 0.433 406 G N -1.591 106.904 108.800 -0.508 0.000 2.653 406 G HA2 -0.202 3.759 3.960 0.000 0.000 0.212 406 G HA3 -0.202 3.759 3.960 0.000 0.000 0.212 406 G C 1.213 175.699 174.900 -0.691 0.000 1.138 406 G CA 0.239 44.817 45.100 -0.871 0.000 0.782 406 G HN 0.529 nan 8.290 nan 0.000 0.535 407 Q N -0.515 118.921 119.800 -0.606 0.000 2.282 407 Q HA 0.108 4.449 4.340 0.000 0.000 0.206 407 Q C 0.225 176.260 176.000 0.059 0.000 0.878 407 Q CA -0.519 55.170 55.803 -0.190 0.000 0.944 407 Q CB 0.598 29.256 28.738 -0.134 0.000 1.100 407 Q HN 0.275 nan 8.270 nan 0.000 0.509 408 D N 1.645 122.081 120.400 0.061 0.000 2.363 408 D HA -0.031 4.609 4.640 0.000 0.000 0.240 408 D C -0.066 176.384 176.300 0.251 0.000 1.236 408 D CA -0.033 54.019 54.000 0.087 0.000 0.927 408 D CB 0.657 41.522 40.800 0.108 0.000 1.150 408 D HN 0.110 nan 8.370 nan 0.000 0.458 409 N N 0.739 119.586 118.700 0.246 0.000 2.347 409 N HA 0.037 4.777 4.740 0.000 0.000 0.253 409 N C 0.897 176.546 175.510 0.231 0.000 1.274 409 N CA -0.239 52.941 53.050 0.217 0.000 0.941 409 N CB 0.402 38.988 38.487 0.164 0.000 1.200 409 N HN 0.232 nan 8.380 nan 0.000 0.514 410 R N -0.433 120.145 120.500 0.130 0.000 2.127 410 R HA -0.033 4.307 4.340 0.000 0.000 0.238 410 R C 0.547 176.874 176.300 0.047 0.000 1.134 410 R CA 0.974 57.105 56.100 0.051 0.000 0.975 410 R CB -0.572 29.721 30.300 -0.012 0.000 0.865 410 R HN 0.618 nan 8.270 nan 0.000 0.447 411 N N -0.245 118.488 118.700 0.056 0.000 2.515 411 N HA -0.050 4.691 4.740 0.000 0.000 0.185 411 N C 0.696 176.240 175.510 0.056 0.000 1.109 411 N CA 1.054 54.127 53.050 0.038 0.000 0.903 411 N CB 0.216 38.716 38.487 0.022 0.000 0.969 411 N HN 0.371 nan 8.380 nan 0.000 0.450 412 G N 1.543 110.407 108.800 0.107 0.000 2.272 412 G HA2 -0.242 3.718 3.960 0.000 0.000 0.280 412 G HA3 -0.242 3.718 3.960 0.000 0.000 0.280 412 G C 0.417 175.312 174.900 -0.007 0.000 1.067 412 G CA 0.354 45.519 45.100 0.108 0.000 0.902 412 G HN 0.224 nan 8.290 nan 0.000 0.500 413 D N -0.222 120.150 120.400 -0.046 0.000 2.144 413 D HA -0.044 4.597 4.640 0.000 0.000 0.200 413 D C 2.732 178.877 176.300 -0.259 0.000 0.978 413 D CA 0.929 54.856 54.000 -0.121 0.000 0.833 413 D CB 0.037 40.793 40.800 -0.074 0.000 0.961 413 D HN 0.558 nan 8.370 nan 0.000 0.470 414 L N 0.171 121.133 121.223 -0.434 0.000 2.072 414 L HA -0.117 4.223 4.340 0.000 0.000 0.205 414 L C 2.407 179.087 176.870 -0.318 0.000 1.079 414 L CA 0.438 54.916 54.840 -0.604 0.000 0.752 414 L CB -0.371 40.853 42.059 -1.391 0.000 0.906 414 L HN 0.085 nan 8.230 nan 0.000 0.436 415 L N 0.593 121.691 121.223 -0.209 0.000 2.046 415 L HA -0.101 4.239 4.340 0.000 0.000 0.208 415 L C 2.624 179.448 176.870 -0.076 0.000 1.077 415 L CA 2.012 56.817 54.840 -0.059 0.000 0.747 415 L CB -0.784 41.333 42.059 0.096 0.000 0.896 415 L HN 0.115 nan 8.230 nan 0.000 0.432 416 A N -0.308 122.450 122.820 -0.102 0.000 1.933 416 A HA -0.090 4.231 4.320 0.000 0.000 0.218 416 A C 2.465 179.881 177.584 -0.280 0.000 1.175 416 A CA 1.831 53.790 52.037 -0.131 0.000 0.628 416 A CB -1.171 17.767 19.000 -0.102 0.000 0.814 416 A HN 0.615 nan 8.150 nan 0.000 0.444 417 A N -0.218 122.381 122.820 -0.368 0.000 1.902 417 A HA -0.034 4.286 4.320 0.000 0.000 0.217 417 A C 2.175 179.126 177.584 -1.055 0.000 1.181 417 A CA 1.488 53.083 52.037 -0.736 0.000 0.623 417 A CB -0.590 18.118 19.000 -0.487 0.000 0.818 417 A HN 0.474 nan 8.150 nan 0.000 0.443 418 L N -0.619 120.297 121.223 -0.512 0.000 2.017 418 L HA -0.207 4.134 4.340 0.000 0.000 0.208 418 L C 2.457 179.128 176.870 -0.332 0.000 1.073 418 L CA 1.890 56.481 54.840 -0.414 0.000 0.745 418 L CB -0.635 41.338 42.059 -0.143 0.000 0.894 418 L HN 0.520 nan 8.230 nan 0.000 0.432 419 D N 0.009 120.316 120.400 -0.155 0.000 2.117 419 D HA -0.248 4.393 4.640 0.000 0.000 0.197 419 D C 2.301 178.540 176.300 -0.102 0.000 0.987 419 D CA 1.211 55.202 54.000 -0.016 0.000 0.829 419 D CB 0.045 40.852 40.800 0.010 0.000 0.961 419 D HN 0.066 nan 8.370 nan 0.000 0.460 420 R N -1.144 119.176 120.500 -0.299 0.000 2.083 420 R HA -0.201 4.139 4.340 0.000 0.000 0.237 420 R C 1.988 178.138 176.300 -0.249 0.000 1.137 420 R CA 1.488 57.414 56.100 -0.289 0.000 0.951 420 R CB -0.475 29.558 30.300 -0.445 0.000 0.851 420 R HN 0.274 nan 8.270 nan 0.000 0.434 421 Y N -0.451 119.545 120.300 -0.507 0.000 2.333 421 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 421 Y C 1.915 177.691 175.900 -0.206 0.000 1.144 421 Y CA 0.677 58.418 58.100 -0.598 0.000 1.228 421 Y CB -0.513 37.520 38.460 -0.712 0.000 0.985 421 Y HN 0.073 nan 8.280 nan 0.000 0.542 422 F N -0.622 119.414 119.950 0.143 0.000 2.446 422 F HA 0.056 4.583 4.527 0.000 0.000 0.292 422 F C 1.594 177.465 175.800 0.119 0.000 1.096 422 F CA 0.583 58.664 58.000 0.135 0.000 1.438 422 F CB -0.247 38.809 39.000 0.094 0.000 1.107 422 F HN 0.052 nan 8.300 nan 0.000 0.546 423 N N -0.488 118.368 118.700 0.259 0.000 2.193 423 N HA 0.229 4.970 4.740 0.000 0.000 0.210 423 N C 0.392 175.987 175.510 0.142 0.000 1.215 423 N CA 0.255 53.415 53.050 0.183 0.000 0.901 423 N CB 0.511 39.087 38.487 0.148 0.000 1.060 423 N HN -0.005 nan 8.380 nan 0.000 0.508 424 A N 1.000 123.905 122.820 0.142 0.000 2.454 424 A HA 0.553 4.873 4.320 0.000 0.000 0.260 424 A C 1.412 179.090 177.584 0.156 0.000 1.106 424 A CA 0.080 52.196 52.037 0.131 0.000 0.780 424 A CB 0.434 19.509 19.000 0.125 0.000 1.044 424 A HN 0.236 nan 8.150 nan 0.000 0.498 425 A N 2.413 125.299 122.820 0.111 0.000 1.972 425 A HA -0.113 4.208 4.320 0.000 0.000 0.219 425 A C 1.321 178.959 177.584 0.091 0.000 1.169 425 A CA 1.804 53.896 52.037 0.093 0.000 0.635 425 A CB -0.365 18.674 19.000 0.066 0.000 0.810 425 A HN 0.860 nan 8.150 nan 0.000 0.446 426 D N -2.684 117.778 120.400 0.103 0.000 2.336 426 D HA 0.082 4.722 4.640 0.000 0.000 0.228 426 D C -0.068 176.316 176.300 0.140 0.000 1.120 426 D CA -0.308 53.747 54.000 0.093 0.000 0.839 426 D CB -0.546 40.297 40.800 0.072 0.000 0.932 426 D HN 0.436 nan 8.370 nan 0.000 0.509 427 Y N 1.212 121.542 120.300 0.049 0.000 2.328 427 Y HA 0.441 4.991 4.550 0.001 0.000 0.337 427 Y C -1.478 174.445 175.900 0.039 0.000 0.966 427 Y CA -1.523 56.611 58.100 0.057 0.000 1.136 427 Y CB 1.480 40.008 38.460 0.115 0.000 1.170 427 Y HN -0.200 nan 8.280 nan 0.000 0.470 428 D N 4.714 124.727 120.400 -0.645 0.000 2.469 428 D HA 0.163 4.803 4.640 0.000 0.000 0.251 428 D C -0.697 175.208 176.300 -0.658 0.000 1.173 428 D CA -0.598 53.114 54.000 -0.479 0.000 0.882 428 D CB 0.891 41.558 40.800 -0.220 0.000 1.129 428 D HN 0.697 nan 8.370 nan 0.000 0.549 429 D N 1.306 121.359 120.400 -0.578 0.000 2.388 429 D HA -0.026 4.614 4.640 0.000 0.000 0.221 429 D C 1.230 177.431 176.300 -0.166 0.000 1.133 429 D CA -0.002 53.762 54.000 -0.392 0.000 0.831 429 D CB -0.038 40.617 40.800 -0.242 0.000 0.962 429 D HN 0.187 nan 8.370 nan 0.000 0.502 430 S N -0.103 115.519 115.700 -0.131 0.000 2.440 430 S HA -0.228 4.242 4.470 0.000 0.000 0.238 430 S C 1.522 176.098 174.600 -0.041 0.000 1.010 430 S CA 0.797 58.963 58.200 -0.056 0.000 0.972 430 S CB -0.287 62.886 63.200 -0.044 0.000 0.774 430 S HN 0.166 nan 8.310 nan 0.000 0.501 431 Q N 0.211 119.973 119.800 -0.064 0.000 2.282 431 Q HA 0.408 4.749 4.340 0.000 0.000 0.206 431 Q C -0.041 175.946 176.000 -0.021 0.000 0.878 431 Q CA -0.255 55.528 55.803 -0.035 0.000 0.944 431 Q CB -0.046 28.667 28.738 -0.041 0.000 1.100 431 Q HN 0.530 nan 8.270 nan 0.000 0.509 432 L N 2.699 123.895 121.223 -0.044 0.000 2.534 432 L HA 0.036 4.377 4.340 0.000 0.000 0.271 432 L C 0.021 176.945 176.870 0.091 0.000 1.178 432 L CA 0.515 55.341 54.840 -0.024 0.000 0.907 432 L CB 0.379 42.364 42.059 -0.123 0.000 1.164 432 L HN -0.068 nan 8.230 nan 0.000 0.482 433 D N 5.564 126.062 120.400 0.164 0.000 2.316 433 D HA 0.048 4.688 4.640 0.000 0.000 0.245 433 D C 0.756 177.269 176.300 0.356 0.000 1.171 433 D CA -0.348 53.777 54.000 0.208 0.000 0.856 433 D CB 1.064 41.960 40.800 0.160 0.000 1.090 433 D HN 0.575 nan 8.370 nan 0.000 0.476 434 M N 2.419 122.201 119.600 0.303 0.000 2.659 434 M HA 0.129 4.609 4.480 0.000 0.000 0.243 434 M C 1.238 177.660 176.300 0.203 0.000 1.111 434 M CA 0.227 55.759 55.300 0.387 0.000 1.070 434 M CB -1.212 31.620 32.600 0.386 0.000 1.525 434 M HN 0.627 nan 8.290 nan 0.000 0.517 435 G N 0.894 109.761 108.800 0.112 0.000 2.782 435 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 435 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 435 G C 0.214 175.070 174.900 -0.073 0.000 1.372 435 G CA 0.056 45.172 45.100 0.027 0.000 0.862 435 G HN 0.421 nan 8.290 nan 0.000 0.547 436 T N -1.564 112.950 114.554 -0.066 0.000 3.215 436 T HA 0.603 4.954 4.350 0.000 0.000 0.271 436 T C 1.225 175.861 174.700 -0.106 0.000 1.012 436 T CA 1.018 63.064 62.100 -0.091 0.000 0.899 436 T CB 0.440 69.285 68.868 -0.039 0.000 1.089 436 T HN 1.921 nan 8.240 nan 0.000 0.552 437 G N 1.556 110.277 108.800 -0.131 0.000 2.636 437 G HA2 0.482 4.442 3.960 0.000 0.000 0.246 437 G HA3 0.482 4.442 3.960 0.000 0.000 0.246 437 G C 0.011 174.855 174.900 -0.093 0.000 1.216 437 G CA -0.899 44.170 45.100 -0.051 0.000 0.854 437 G HN 0.601 nan 8.290 nan 0.000 0.572 438 L N 0.998 122.232 121.223 0.019 0.000 2.562 438 L HA 0.187 4.527 4.340 0.000 0.000 0.271 438 L C 0.751 177.701 176.870 0.135 0.000 1.167 438 L CA -0.375 54.493 54.840 0.047 0.000 0.917 438 L CB 0.093 42.195 42.059 0.070 0.000 1.187 438 L HN 0.330 nan 8.230 nan 0.000 0.482 439 R N 2.217 122.764 120.500 0.079 0.000 2.457 439 R HA 0.263 4.603 4.340 0.000 0.000 0.284 439 R C -0.764 175.683 176.300 0.245 0.000 1.024 439 R CA -0.522 55.699 56.100 0.202 0.000 1.025 439 R CB 0.586 30.944 30.300 0.096 0.000 1.063 439 R HN 0.327 nan 8.270 nan 0.000 0.493 440 Y N 1.176 121.599 120.300 0.205 0.000 2.365 440 Y HA 0.195 4.745 4.550 0.000 0.000 0.340 440 Y C 0.219 176.190 175.900 0.119 0.000 1.016 440 Y CA 0.116 58.314 58.100 0.163 0.000 1.196 440 Y CB 0.965 39.535 38.460 0.185 0.000 1.167 440 Y HN 0.655 nan 8.280 nan 0.000 0.509 441 T N 2.425 116.845 114.554 -0.223 0.000 3.584 441 T HA 0.399 4.749 4.350 0.000 0.000 0.259 441 T C 0.346 174.906 174.700 -0.233 0.000 1.009 441 T CA -0.345 61.686 62.100 -0.115 0.000 1.103 441 T CB -0.433 68.402 68.868 -0.056 0.000 1.099 441 T HN 0.840 nan 8.240 nan 0.000 0.539 442 G N 0.696 109.266 108.800 -0.383 0.000 2.483 442 G HA2 0.513 4.473 3.960 0.000 0.000 0.248 442 G HA3 0.513 4.473 3.960 0.000 0.000 0.248 442 G C -0.656 174.179 174.900 -0.110 0.000 1.248 442 G CA -0.404 44.531 45.100 -0.276 0.000 0.838 442 G HN 0.516 nan 8.290 nan 0.000 0.566 443 V N 1.358 121.170 119.914 -0.168 0.000 2.444 443 V HA 0.731 4.851 4.120 0.000 0.000 0.294 443 V C 0.713 176.662 176.094 -0.241 0.000 1.022 443 V CA -0.292 61.919 62.300 -0.148 0.000 0.850 443 V CB 1.360 33.098 31.823 -0.142 0.000 0.992 443 V HN 1.033 nan 8.190 nan 0.000 0.426 444 G N 4.148 112.816 108.800 -0.219 0.000 2.473 444 G HA2 0.619 4.579 3.960 0.000 0.000 0.321 444 G HA3 0.619 4.579 3.960 0.000 0.000 0.321 444 G C -1.870 172.776 174.900 -0.423 0.000 1.200 444 G CA -1.649 43.211 45.100 -0.400 0.000 0.963 444 G HN 0.484 nan 8.290 nan 0.000 0.483 445 P HA -0.071 nan 4.420 nan 0.000 0.231 445 P C 1.289 178.430 177.300 -0.264 0.000 1.154 445 P CA 1.233 64.023 63.100 -0.517 0.000 0.762 445 P CB 0.167 31.426 31.700 -0.736 0.000 0.790 446 G N 0.236 108.930 108.800 -0.177 0.000 2.921 446 G HA2 -0.049 3.911 3.960 0.000 0.000 0.213 446 G HA3 -0.049 3.911 3.960 0.000 0.000 0.213 446 G C 0.733 175.625 174.900 -0.014 0.000 1.143 446 G CA -0.106 44.976 45.100 -0.031 0.000 0.764 446 G HN 0.379 nan 8.290 nan 0.000 0.542 447 N N 0.551 119.225 118.700 -0.044 0.000 2.598 447 N HA 0.139 4.880 4.740 0.000 0.000 0.295 447 N C -0.469 175.012 175.510 -0.049 0.000 1.729 447 N CA -0.411 52.626 53.050 -0.021 0.000 0.877 447 N CB 0.063 38.561 38.487 0.018 0.000 1.405 447 N HN -0.170 nan 8.380 nan 0.000 0.491 448 L N 1.764 122.946 121.223 -0.069 0.000 2.461 448 L HA 0.410 4.750 4.340 0.000 0.000 0.272 448 L C -1.646 175.188 176.870 -0.060 0.000 1.197 448 L CA -0.954 53.838 54.840 -0.080 0.000 0.836 448 L CB -0.274 41.735 42.059 -0.084 0.000 1.105 448 L HN 0.191 nan 8.230 nan 0.000 0.477 449 P HA 0.211 nan 4.420 nan 0.000 0.276 449 P C -0.354 176.913 177.300 -0.055 0.000 1.252 449 P CA -0.743 62.328 63.100 -0.048 0.000 0.802 449 P CB 1.178 32.853 31.700 -0.042 0.000 1.035 450 I N 1.865 122.407 120.570 -0.048 0.000 2.618 450 I HA 0.147 4.318 4.170 0.000 0.000 0.284 450 I C 0.976 177.066 176.117 -0.044 0.000 1.146 450 I CA 0.658 61.926 61.300 -0.054 0.000 1.425 450 I CB -0.645 37.328 38.000 -0.044 0.000 1.383 450 I HN 0.367 nan 8.210 nan 0.000 0.562 451 M N 4.795 124.367 119.600 -0.048 0.000 2.658 451 M HA 0.441 4.921 4.480 0.000 0.000 0.295 451 M C -0.581 175.706 176.300 -0.021 0.000 1.248 451 M CA -0.615 54.666 55.300 -0.031 0.000 0.843 451 M CB 2.762 35.343 32.600 -0.032 0.000 1.749 451 M HN 0.406 nan 8.290 nan 0.000 0.464 452 T N 1.193 115.745 114.554 -0.004 0.000 2.881 452 T HA 0.845 5.196 4.350 0.000 0.000 0.290 452 T C -1.360 173.356 174.700 0.027 0.000 1.000 452 T CA -0.719 61.386 62.100 0.008 0.000 0.978 452 T CB 1.708 70.579 68.868 0.006 0.000 0.997 452 T HN 0.766 nan 8.240 nan 0.000 0.443 453 A N 3.927 126.773 122.820 0.043 0.000 2.605 453 A HA 0.836 5.156 4.320 0.000 0.000 0.294 453 A C -3.182 174.447 177.584 0.076 0.000 1.062 453 A CA -1.615 50.460 52.037 0.064 0.000 0.682 453 A CB 0.734 19.783 19.000 0.082 0.000 1.278 453 A HN 0.557 nan 8.150 nan 0.000 0.410 454 P HA 0.365 nan 4.420 nan 0.000 0.267 454 P C 0.223 177.591 177.300 0.113 0.000 1.200 454 P CA 0.453 63.607 63.100 0.091 0.000 0.772 454 P CB 0.595 32.357 31.700 0.103 0.000 0.855 455 A N 2.983 125.867 122.820 0.106 0.000 2.448 455 A HA 0.076 4.396 4.320 0.000 0.000 0.239 455 A C -0.308 177.378 177.584 0.169 0.000 1.080 455 A CA -0.053 52.068 52.037 0.141 0.000 0.779 455 A CB -0.502 18.566 19.000 0.113 0.000 1.026 455 A HN 0.565 nan 8.150 nan 0.000 0.499 456 Y N 1.715 122.062 120.300 0.079 0.000 2.526 456 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 456 Y C -0.166 175.783 175.900 0.082 0.000 1.156 456 Y CA -0.026 58.060 58.100 -0.022 0.000 1.419 456 Y CB 0.492 38.749 38.460 -0.338 0.000 1.250 456 Y HN 0.314 nan 8.280 nan 0.000 0.540 457 V N 9.830 129.415 119.914 -0.548 0.000 2.277 457 V HA 0.278 4.398 4.120 0.000 0.000 0.269 457 V C -2.133 173.486 176.094 -0.792 0.000 1.036 457 V CA -2.077 59.936 62.300 -0.479 0.000 0.821 457 V CB 0.552 32.266 31.823 -0.183 0.000 1.052 457 V HN 0.748 nan 8.190 nan 0.000 0.462 458 P HA 0.136 nan 4.420 nan 0.000 0.267 458 P C 1.142 178.327 177.300 -0.191 0.000 1.195 458 P CA 1.430 64.291 63.100 -0.398 0.000 0.773 458 P CB 0.546 32.184 31.700 -0.103 0.000 0.837 459 G N 0.569 109.334 108.800 -0.057 0.000 2.184 459 G HA2 -0.220 3.741 3.960 0.000 0.000 0.264 459 G HA3 -0.220 3.741 3.960 0.000 0.000 0.264 459 G C 0.248 175.104 174.900 -0.073 0.000 0.975 459 G CA 0.397 45.475 45.100 -0.037 0.000 0.642 459 G HN 0.634 nan 8.290 nan 0.000 0.536 460 T N 0.958 115.433 114.554 -0.132 0.000 2.928 460 T HA 0.599 4.949 4.350 0.000 0.000 0.284 460 T C 0.143 174.713 174.700 -0.217 0.000 1.008 460 T CA 0.282 62.225 62.100 -0.261 0.000 1.057 460 T CB 1.746 70.296 68.868 -0.530 0.000 1.018 460 T HN 0.157 nan 8.240 nan 0.000 0.493 461 T N 2.803 117.199 114.554 -0.264 0.000 2.772 461 T HA 0.436 4.787 4.350 0.000 0.000 0.288 461 T C -0.937 173.609 174.700 -0.257 0.000 0.994 461 T CA -0.386 61.645 62.100 -0.116 0.000 0.951 461 T CB 0.030 68.901 68.868 0.005 0.000 0.933 461 T HN 0.373 nan 8.240 nan 0.000 0.447 462 Y N 1.617 121.935 120.300 0.030 0.000 2.334 462 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 462 Y C 0.739 176.545 175.900 -0.157 0.000 1.130 462 Y CA -0.934 57.145 58.100 -0.036 0.000 1.163 462 Y CB 0.889 39.351 38.460 0.004 0.000 1.207 462 Y HN 0.747 nan 8.280 nan 0.000 0.471 463 A N 2.542 125.365 122.820 0.005 0.000 2.287 463 A HA 0.278 4.598 4.320 0.000 0.000 0.273 463 A C -0.113 177.411 177.584 -0.100 0.000 1.091 463 A CA -0.768 51.201 52.037 -0.114 0.000 0.817 463 A CB 0.355 19.294 19.000 -0.103 0.000 1.069 463 A HN 0.806 nan 8.150 nan 0.000 0.492 464 Q N -0.194 119.540 119.800 -0.110 0.000 2.349 464 Q HA 0.329 4.670 4.340 0.000 0.000 0.287 464 Q C 1.107 177.058 176.000 -0.081 0.000 1.044 464 Q CA 1.274 57.015 55.803 -0.103 0.000 0.918 464 Q CB 0.112 28.833 28.738 -0.028 0.000 1.242 464 Q HN 1.918 nan 8.270 nan 0.000 0.405 465 G N 1.826 110.565 108.800 -0.102 0.000 2.179 465 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 465 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 465 G C 0.226 175.111 174.900 -0.025 0.000 0.977 465 G CA 0.151 45.219 45.100 -0.052 0.000 0.641 465 G HN 1.080 nan 8.290 nan 0.000 0.533 466 A N -0.199 122.601 122.820 -0.033 0.000 2.483 466 A HA 0.650 4.970 4.320 0.000 0.000 0.238 466 A C 0.335 177.965 177.584 0.076 0.000 1.070 466 A CA 0.468 52.536 52.037 0.051 0.000 0.770 466 A CB 0.332 19.418 19.000 0.144 0.000 1.008 466 A HN 0.976 nan 8.150 nan 0.000 0.497 467 L N 2.273 123.567 121.223 0.119 0.000 2.341 467 L HA 0.670 5.010 4.340 0.000 0.000 0.278 467 L C -0.304 176.653 176.870 0.144 0.000 1.005 467 L CA -0.746 54.182 54.840 0.146 0.000 0.818 467 L CB 1.911 44.029 42.059 0.098 0.000 1.259 467 L HN 0.704 nan 8.230 nan 0.000 0.418 468 V N -0.407 119.603 119.914 0.160 0.000 3.114 468 V HA 0.800 4.920 4.120 0.000 0.000 0.308 468 V C -0.365 175.836 176.094 0.179 0.000 1.168 468 V CA -0.709 61.653 62.300 0.104 0.000 1.015 468 V CB 2.027 33.809 31.823 -0.067 0.000 1.050 468 V HN 0.736 nan 8.190 nan 0.000 0.433 469 S N 1.889 117.700 115.700 0.185 0.000 2.475 469 S HA 0.854 5.324 4.470 0.000 0.000 0.298 469 S C -1.084 173.716 174.600 0.334 0.000 1.119 469 S CA -0.546 57.794 58.200 0.234 0.000 1.085 469 S CB 1.269 64.547 63.200 0.130 0.000 1.028 469 S HN 1.686 nan 8.310 nan 0.000 0.489 470 Y N 1.402 121.847 120.300 0.242 0.000 2.333 470 Y HA 0.238 4.789 4.550 0.000 0.000 0.319 470 Y C -0.580 175.486 175.900 0.278 0.000 1.200 470 Y CA -0.431 57.752 58.100 0.137 0.000 1.084 470 Y CB 1.093 39.431 38.460 -0.203 0.000 1.268 470 Y HN 0.961 nan 8.280 nan 0.000 0.422 471 Q N 4.327 123.954 119.800 -0.287 0.000 2.451 471 Q HA -0.242 4.098 4.340 0.000 0.000 0.305 471 Q C 1.012 177.048 176.000 0.059 0.000 1.345 471 Q CA 1.400 57.100 55.803 -0.171 0.000 0.854 471 Q CB -1.678 26.909 28.738 -0.251 0.000 1.162 471 Q HN 1.636 nan 8.270 nan 0.000 0.440 472 G N -1.940 106.835 108.800 -0.041 0.000 2.176 472 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 472 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 472 G C -0.315 174.252 174.900 -0.555 0.000 0.979 472 G CA 0.442 45.380 45.100 -0.271 0.000 0.641 472 G HN 0.412 nan 8.290 nan 0.000 0.530 473 Y N -1.538 118.757 120.300 -0.007 0.000 2.609 473 Y HA 0.648 5.198 4.550 0.001 0.000 0.342 473 Y C 0.195 175.972 175.900 -0.206 0.000 1.058 473 Y CA -1.171 56.785 58.100 -0.241 0.000 1.055 473 Y CB 2.063 40.119 38.460 -0.672 0.000 1.292 473 Y HN 0.104 nan 8.280 nan 0.000 0.476 474 V N 1.196 121.017 119.914 -0.155 0.000 2.435 474 V HA 0.344 4.465 4.120 0.000 0.000 0.290 474 V C -1.317 174.650 176.094 -0.212 0.000 1.030 474 V CA -0.868 61.406 62.300 -0.043 0.000 0.881 474 V CB 0.789 32.599 31.823 -0.021 0.000 0.983 474 V HN 0.648 nan 8.190 nan 0.000 0.445 475 W N 2.504 123.824 121.300 0.033 0.000 2.819 475 W HA 0.689 5.349 4.660 0.000 0.000 0.337 475 W C -0.178 176.466 176.519 0.209 0.000 1.077 475 W CA -0.557 56.835 57.345 0.079 0.000 1.226 475 W CB 1.389 30.836 29.460 -0.023 0.000 1.419 475 W HN 0.423 nan 8.180 nan 0.000 0.502 476 Q N 1.498 121.545 119.800 0.411 0.000 2.337 476 Q HA 0.458 4.798 4.340 0.000 0.000 0.266 476 Q C -0.096 175.905 176.000 0.001 0.000 1.023 476 Q CA -0.581 55.345 55.803 0.205 0.000 0.829 476 Q CB 1.871 30.652 28.738 0.072 0.000 1.306 476 Q HN 0.567 nan 8.270 nan 0.000 0.449 477 T N 0.693 115.022 114.554 -0.375 0.000 2.884 477 T HA 0.248 4.598 4.350 0.000 0.000 0.298 477 T C 0.495 174.908 174.700 -0.479 0.000 0.998 477 T CA -0.403 61.205 62.100 -0.820 0.000 1.124 477 T CB 1.009 69.304 68.868 -0.956 0.000 0.931 477 T HN 0.665 nan 8.240 nan 0.000 0.531 478 K N 1.715 121.771 120.400 -0.573 0.000 2.393 478 K HA 0.221 4.542 4.320 0.000 0.000 0.193 478 K C -0.169 176.443 176.600 0.021 0.000 1.026 478 K CA -0.017 56.137 56.287 -0.222 0.000 1.064 478 K CB 0.221 32.666 32.500 -0.092 0.000 0.833 478 K HN 0.856 nan 8.250 nan 0.000 0.521 479 W N -1.872 119.337 121.300 -0.152 0.000 2.940 479 W HA 0.593 5.253 4.660 0.001 0.000 0.394 479 W C -0.335 176.111 176.519 -0.121 0.000 1.155 479 W CA -1.408 55.874 57.345 -0.106 0.000 1.165 479 W CB -0.176 29.242 29.460 -0.070 0.000 1.492 479 W HN -0.196 nan 8.180 nan 0.000 0.593 480 G N -1.035 107.923 108.800 0.263 0.000 2.547 480 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 480 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 480 G C -1.130 173.893 174.900 0.206 0.000 1.211 480 G CA -0.762 44.388 45.100 0.083 0.000 0.950 480 G HN 0.981 nan 8.290 nan 0.000 0.504 481 Y N -2.140 118.198 120.300 0.063 0.000 3.108 481 Y HA -0.169 4.382 4.550 0.001 0.000 0.208 481 Y C 0.573 176.513 175.900 0.067 0.000 1.245 481 Y CA -0.265 57.872 58.100 0.061 0.000 1.171 481 Y CB -1.596 36.906 38.460 0.070 0.000 1.331 481 Y HN 0.173 nan 8.280 nan 0.000 0.534 482 I N 1.024 121.648 120.570 0.091 0.000 2.396 482 I HA 0.073 4.243 4.170 0.000 0.000 0.289 482 I C 1.378 177.621 176.117 0.210 0.000 1.056 482 I CA 0.641 61.965 61.300 0.041 0.000 1.365 482 I CB 0.979 38.803 38.000 -0.293 0.000 1.407 482 I HN 0.414 nan 8.210 nan 0.000 0.509 483 T N 0.245 114.924 114.554 0.210 0.000 3.040 483 T HA 0.147 4.497 4.350 0.000 0.000 0.266 483 T C 0.652 175.502 174.700 0.251 0.000 1.005 483 T CA -0.335 61.902 62.100 0.228 0.000 0.906 483 T CB 0.005 68.965 68.868 0.153 0.000 1.082 483 T HN 0.544 nan 8.240 nan 0.000 0.531 484 S N 1.178 117.028 115.700 0.249 0.000 2.672 484 S HA 0.818 5.289 4.470 0.000 0.000 0.276 484 S C 0.307 174.993 174.600 0.144 0.000 1.207 484 S CA -0.710 57.600 58.200 0.183 0.000 1.002 484 S CB 1.171 64.454 63.200 0.139 0.000 0.998 484 S HN 0.619 nan 8.310 nan 0.000 0.542 485 A N 1.452 124.144 122.820 -0.213 0.000 2.286 485 A HA 0.732 5.052 4.320 0.000 0.000 0.286 485 A C -2.675 174.118 177.584 -1.319 0.000 1.097 485 A CA -1.975 49.446 52.037 -1.027 0.000 0.821 485 A CB -0.539 17.989 19.000 -0.785 0.000 1.076 485 A HN 0.667 nan 8.150 nan 0.000 0.490 486 P HA 0.432 nan 4.420 nan 0.000 0.274 486 P C 0.992 177.331 177.300 -1.602 0.000 1.231 486 P CA 1.334 62.984 63.100 -2.417 0.000 0.790 486 P CB 1.139 31.038 31.700 -3.001 0.000 0.951 487 G N 0.797 108.691 108.800 -1.510 0.000 2.611 487 G HA2 -0.297 3.663 3.960 0.000 0.000 0.208 487 G HA3 -0.297 3.663 3.960 0.000 0.000 0.208 487 G C 1.387 176.121 174.900 -0.277 0.000 1.201 487 G CA 0.561 45.147 45.100 -0.857 0.000 0.739 487 G HN 0.566 nan 8.290 nan 0.000 0.528 488 S N 1.672 117.224 115.700 -0.245 0.000 2.341 488 S HA 0.197 4.668 4.470 0.000 0.000 0.204 488 S C 1.065 175.652 174.600 -0.020 0.000 1.038 488 S CA 1.492 59.639 58.200 -0.089 0.000 1.013 488 S CB -0.693 62.457 63.200 -0.083 0.000 0.994 488 S HN 1.211 nan 8.310 nan 0.000 0.430 489 D N 1.666 122.064 120.400 -0.004 0.000 2.371 489 D HA 0.147 4.787 4.640 0.000 0.000 0.242 489 D C 1.206 177.557 176.300 0.086 0.000 1.218 489 D CA 0.327 54.365 54.000 0.063 0.000 0.945 489 D CB 0.731 41.582 40.800 0.085 0.000 1.137 489 D HN 0.391 nan 8.370 nan 0.000 0.464 490 S N -0.445 115.334 115.700 0.132 0.000 2.547 490 S HA -0.006 4.464 4.470 0.000 0.000 0.235 490 S C 1.766 176.349 174.600 -0.029 0.000 0.980 490 S CA 0.387 58.683 58.200 0.161 0.000 0.941 490 S CB -0.530 62.844 63.200 0.290 0.000 0.763 490 S HN 0.647 nan 8.310 nan 0.000 0.532 491 A N 0.296 122.937 122.820 -0.297 0.000 2.066 491 A HA 0.212 4.533 4.320 0.000 0.000 0.218 491 A C 0.364 177.398 177.584 -0.916 0.000 1.157 491 A CA 0.050 51.394 52.037 -1.155 0.000 0.670 491 A CB -0.424 17.909 19.000 -1.111 0.000 0.804 491 A HN 0.682 nan 8.150 nan 0.000 0.453 492 W N -1.046 120.041 121.300 -0.354 0.000 2.478 492 W HA 0.583 5.243 4.660 0.000 0.000 0.318 492 W C -0.554 175.995 176.519 0.051 0.000 1.062 492 W CA -0.831 56.406 57.345 -0.180 0.000 1.210 492 W CB 1.161 30.472 29.460 -0.248 0.000 1.325 492 W HN 0.051 nan 8.180 nan 0.000 0.496 493 L N 4.181 125.593 121.223 0.315 0.000 2.287 493 L HA 0.412 4.752 4.340 0.000 0.000 0.287 493 L C 0.121 177.081 176.870 0.150 0.000 1.022 493 L CA -1.007 53.953 54.840 0.200 0.000 0.814 493 L CB 0.864 42.961 42.059 0.064 0.000 1.217 493 L HN 0.305 nan 8.230 nan 0.000 0.420 494 K N 3.658 123.985 120.400 -0.122 0.000 2.402 494 K HA 0.185 4.505 4.320 0.000 0.000 0.285 494 K C 0.606 176.973 176.600 -0.388 0.000 1.054 494 K CA 0.357 56.226 56.287 -0.696 0.000 1.001 494 K CB 0.477 32.372 32.500 -1.009 0.000 0.946 494 K HN 0.692 nan 8.250 nan 0.000 0.473 495 V N 0.660 120.395 119.914 -0.299 0.000 3.604 495 V HA 0.428 4.548 4.120 0.000 0.000 0.277 495 V C 0.522 176.524 176.094 -0.153 0.000 1.399 495 V CA 0.311 62.505 62.300 -0.178 0.000 1.034 495 V CB 0.559 32.331 31.823 -0.086 0.000 0.824 495 V HN 0.695 nan 8.190 nan 0.000 0.439 496 G N -0.086 108.615 108.800 -0.165 0.000 2.649 496 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 496 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 496 G C -1.637 173.214 174.900 -0.082 0.000 1.426 496 G CA -1.166 43.872 45.100 -0.104 0.000 0.794 496 G HN 0.164 nan 8.290 nan 0.000 0.483 497 R N -0.579 119.858 120.500 -0.104 0.000 2.532 497 R HA 0.598 4.938 4.340 0.000 0.000 0.295 497 R C -0.569 175.628 176.300 -0.171 0.000 0.968 497 R CA -0.695 55.282 56.100 -0.204 0.000 0.916 497 R CB 2.395 32.575 30.300 -0.199 0.000 1.124 497 R HN 0.285 nan 8.270 nan 0.000 0.463 498 V N 3.003 122.787 119.914 -0.216 0.000 2.530 498 V HA 0.231 4.351 4.120 0.000 0.000 0.282 498 V C 0.801 176.819 176.094 -0.126 0.000 1.048 498 V CA -0.263 61.956 62.300 -0.133 0.000 0.997 498 V CB 1.206 32.958 31.823 -0.119 0.000 0.987 498 V HN 0.954 nan 8.190 nan 0.000 0.477 499 A N 0.000 122.771 122.820 -0.082 0.000 2.254 499 A HA 0.000 4.320 4.320 0.000 0.000 0.244 499 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 499 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486