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 1abr_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVEKSKICSS RYEPTVRIGG RDGMcVDVYD NGYHNGNRII MWKcKDRLEE DATA SEQUENCE NQLWTLKSDK TIRSNGKcLT TYGYAPGSYV MIYDcTSAVA EATYWEIWDN DATA SEQUENCE GTIINPKSAL VLSAESSSMG GTLTVQTNEY LMRQGWRTGN NTSPFVTSIS DATA SEQUENCE GYSDLcMQAQ GSNVWMADcD SNKKEQQWAL YTDGSIRSVQ NTNNcLTSKD DATA SEQUENCE HKQGSTILLM GcSNGWASQR WVFKNDGSIY SLYDDMVMDV KGSDPSLKQI DATA SEQUENCE ILWPYTGKPN QIWLTLF 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 V N 4.171 124.086 119.914 0.003 0.000 4.111 2 V HA 0.189 nan 4.120 nan 0.000 0.327 2 V C -1.293 174.803 176.094 0.003 0.000 1.830 2 V CA -0.303 61.998 62.300 0.002 0.000 0.886 2 V CB 1.650 33.474 31.823 0.003 0.000 0.931 2 V HN 0.196 8.388 8.190 0.003 0.000 0.467 3 E N 2.526 122.727 120.200 0.003 0.000 2.127 3 E HA -0.046 nan 4.350 nan 0.000 0.295 3 E C -0.478 176.124 176.600 0.003 0.000 1.155 3 E CA -0.054 56.348 56.400 0.003 0.000 1.201 3 E CB -1.000 28.701 29.700 0.002 0.000 1.083 3 E HN -0.003 8.359 8.360 0.003 0.000 0.472 4 K N 3.800 124.202 120.400 0.004 0.000 2.508 4 K HA -0.202 nan 4.320 nan 0.000 0.273 4 K C -0.399 176.204 176.600 0.005 0.000 0.964 4 K CA 0.717 57.007 56.287 0.005 0.000 0.948 4 K CB 0.452 32.955 32.500 0.005 0.000 0.917 4 K HN -0.120 8.106 8.250 0.003 0.026 0.512 5 S N 1.947 117.651 115.700 0.007 0.000 4.150 5 S HA 0.327 nan 4.470 nan 0.000 0.193 5 S C -1.249 173.357 174.600 0.009 0.000 1.010 5 S CA -0.028 58.176 58.200 0.007 0.000 1.650 5 S CB 0.452 63.656 63.200 0.008 0.000 0.823 5 S HN 0.033 8.348 8.310 0.008 0.000 0.794 6 K N 2.362 122.769 120.400 0.012 0.000 2.543 6 K HA -0.115 nan 4.320 nan 0.000 0.279 6 K C -0.991 175.619 176.600 0.017 0.000 1.001 6 K CA 1.002 57.298 56.287 0.015 0.000 1.088 6 K CB 0.030 32.542 32.500 0.020 0.000 0.863 6 K HN -0.118 8.140 8.250 0.012 0.000 0.488 7 I N 2.584 123.164 120.570 0.016 0.000 2.474 7 I HA 0.187 nan 4.170 nan 0.000 0.294 7 I C 0.108 176.241 176.117 0.026 0.000 1.005 7 I CA -0.754 60.557 61.300 0.018 0.000 1.113 7 I CB 1.370 39.375 38.000 0.009 0.000 1.289 7 I HN -0.208 8.009 8.210 0.011 0.000 0.436 8 C N 5.666 124.993 119.300 0.045 0.000 2.662 8 C HA 0.150 nan 4.460 nan 0.000 0.420 8 C C 0.709 175.722 174.990 0.038 0.000 1.314 8 C CA -0.861 58.205 59.018 0.080 0.000 1.963 8 C CB -0.237 27.575 27.740 0.120 0.000 2.686 8 C HN 0.281 8.538 8.230 0.045 0.000 0.609 9 S N 1.000 116.690 115.700 -0.016 0.000 2.562 9 S HA -0.088 nan 4.470 nan 0.000 0.281 9 S C 0.656 175.129 174.600 -0.212 0.000 1.333 9 S CA 0.215 58.292 58.200 -0.205 0.000 1.052 9 S CB 0.864 63.783 63.200 -0.470 0.000 0.884 9 S HN 0.375 8.716 8.310 0.052 0.000 0.506 10 S N 6.214 121.823 115.700 -0.152 0.000 2.577 10 S HA 0.210 nan 4.470 nan 0.000 0.219 10 S C 0.149 174.685 174.600 -0.107 0.000 0.962 10 S CA 0.669 58.826 58.200 -0.072 0.000 0.921 10 S CB 0.020 63.204 63.200 -0.027 0.000 0.789 10 S HN 0.487 8.716 8.310 -0.135 0.000 0.497 11 R N -0.785 119.566 120.500 -0.249 0.000 2.307 11 R HA -0.117 nan 4.340 nan 0.000 0.199 11 R C 0.128 176.368 176.300 -0.102 0.000 1.000 11 R CA 0.651 56.642 56.100 -0.180 0.000 1.023 11 R CB -0.009 30.171 30.300 -0.201 0.000 0.908 11 R HN -0.606 7.369 8.270 -0.379 0.068 0.473 12 Y N -0.051 120.264 120.300 0.025 0.000 2.632 12 Y HA -0.148 nan 4.550 nan 0.000 0.329 12 Y C 0.076 175.997 175.900 0.035 0.000 1.174 12 Y CA 0.641 58.758 58.100 0.029 0.000 1.469 12 Y CB 0.195 38.673 38.460 0.030 0.000 1.242 12 Y HN -0.486 7.557 8.280 -0.294 0.061 0.540 13 E N 4.100 124.425 120.200 0.208 0.000 2.923 13 E HA 0.250 nan 4.350 nan 0.000 0.266 13 E C -2.512 174.156 176.600 0.114 0.000 1.157 13 E CA -2.806 53.676 56.400 0.136 0.000 0.795 13 E CB 1.108 30.869 29.700 0.102 0.000 1.454 13 E HN 0.030 8.525 8.360 0.224 0.000 0.386 14 P HA 0.065 nan 4.420 nan 0.000 0.278 14 P C -1.512 175.838 177.300 0.083 0.000 1.238 14 P CA -0.252 62.894 63.100 0.077 0.000 0.794 14 P CB 1.094 32.825 31.700 0.053 0.000 0.955 15 T N -1.096 113.501 114.554 0.072 0.000 2.779 15 T HA 0.599 nan 4.350 nan 0.000 0.280 15 T C -0.196 174.551 174.700 0.079 0.000 0.987 15 T CA -1.709 60.440 62.100 0.082 0.000 0.966 15 T CB 0.881 69.779 68.868 0.051 0.000 0.933 15 T HN -0.079 8.196 8.240 0.058 0.000 0.442 16 V N 0.041 120.024 119.914 0.114 0.000 3.206 16 V HA 0.709 nan 4.120 nan 0.000 0.305 16 V C -1.478 174.718 176.094 0.170 0.000 1.257 16 V CA -2.256 60.109 62.300 0.109 0.000 1.057 16 V CB 3.026 34.905 31.823 0.093 0.000 1.075 16 V HN 0.552 8.835 8.190 0.156 0.000 0.443 17 R N -0.571 120.022 120.500 0.156 0.000 2.546 17 R HA 0.552 nan 4.340 nan 0.000 0.266 17 R C -0.967 175.446 176.300 0.188 0.000 1.086 17 R CA -0.696 55.534 56.100 0.217 0.000 1.160 17 R CB 1.664 32.062 30.300 0.164 0.000 1.138 17 R HN -0.226 8.346 8.270 0.116 -0.233 0.567 18 I N -0.663 120.022 120.570 0.193 0.000 2.476 18 I HA 0.297 nan 4.170 nan 0.000 0.281 18 I C -1.185 175.073 176.117 0.235 0.000 1.040 18 I CA -1.021 60.362 61.300 0.138 0.000 1.094 18 I CB 2.002 39.969 38.000 -0.055 0.000 1.219 18 I HN 0.412 8.771 8.210 0.248 0.000 0.450 19 G N 5.445 114.385 108.800 0.232 0.000 2.425 19 G HA2 0.657 nan 3.960 nan 0.000 0.302 19 G HA3 0.657 nan 3.960 nan 0.000 0.302 19 G C -2.191 172.865 174.900 0.260 0.000 1.159 19 G CA -1.361 43.867 45.100 0.214 0.000 0.865 19 G HN 0.568 8.973 8.290 0.191 0.000 0.515 20 G N -0.382 108.479 108.800 0.103 0.000 3.000 20 G HA2 0.349 nan 3.960 nan 0.000 0.170 20 G HA3 0.349 nan 3.960 nan 0.000 0.170 20 G C -2.124 172.608 174.900 -0.280 0.000 1.160 20 G CA -0.601 44.305 45.100 -0.324 0.000 0.945 20 G HN 0.436 8.793 8.290 0.111 0.000 0.593 21 R N 2.042 122.276 120.500 -0.444 0.000 2.481 21 R HA -0.381 nan 4.340 nan 0.000 0.291 21 R C 0.263 176.516 176.300 -0.079 0.000 0.934 21 R CA 2.009 57.966 56.100 -0.238 0.000 1.116 21 R CB 0.049 30.212 30.300 -0.228 0.000 0.895 21 R HN 0.236 8.026 8.270 -0.800 0.000 0.410 22 D N 4.497 124.880 120.400 -0.029 0.000 2.811 22 D HA -0.389 nan 4.640 nan 0.000 0.231 22 D C 0.004 176.411 176.300 0.179 0.000 1.157 22 D CA 1.492 55.525 54.000 0.056 0.000 0.716 22 D CB -1.912 38.875 40.800 -0.021 0.000 1.077 22 D HN 0.456 9.029 8.370 -0.072 -0.246 0.428 23 G N -5.332 103.579 108.800 0.186 0.000 2.155 23 G HA2 -0.500 nan 3.960 nan 0.000 0.257 23 G HA3 -0.500 nan 3.960 nan 0.000 0.257 23 G C -0.539 174.378 174.900 0.028 0.000 0.983 23 G CA 0.487 45.628 45.100 0.068 0.000 0.676 23 G HN 0.264 8.621 8.290 0.165 0.032 0.528 24 M N -1.185 118.436 119.600 0.035 0.000 2.247 24 M HA 0.155 nan 4.480 nan 0.000 0.326 24 M C -0.921 175.462 176.300 0.138 0.000 1.134 24 M CA 0.754 56.084 55.300 0.050 0.000 1.136 24 M CB 1.467 34.094 32.600 0.046 0.000 1.454 24 M HN -0.397 7.738 8.290 0.027 0.171 0.467 25 c N 0.268 118.976 118.600 0.180 0.000 2.358 25 c HA 0.638 nan 4.570 nan 0.000 0.354 25 c C -0.189 174.082 174.090 0.303 0.000 1.183 25 c CA -0.513 55.965 56.329 0.248 0.000 2.150 25 c CB 1.675 44.326 42.510 0.234 0.000 2.361 25 c HN 0.524 8.846 8.230 0.153 0.000 0.535 26 V N 2.415 122.496 119.914 0.278 0.000 2.455 26 V HA 0.166 nan 4.120 nan 0.000 0.273 26 V C -1.269 175.076 176.094 0.418 0.000 1.045 26 V CA 0.817 63.227 62.300 0.183 0.000 0.976 26 V CB -0.417 31.269 31.823 -0.227 0.000 0.993 26 V HN 0.149 8.496 8.190 0.262 0.000 0.475 27 D N 8.099 128.713 120.400 0.358 0.000 2.757 27 D HA 0.388 nan 4.640 nan 0.000 0.249 27 D C -1.779 174.656 176.300 0.224 0.000 1.168 27 D CA -1.002 53.185 54.000 0.312 0.000 0.870 27 D CB 4.487 45.465 40.800 0.297 0.000 1.411 27 D HN 0.463 8.997 8.370 0.274 0.000 0.525 28 V N 6.574 126.545 119.914 0.095 0.000 2.370 28 V HA 0.090 nan 4.120 nan 0.000 0.257 28 V C -0.332 175.663 176.094 -0.164 0.000 1.064 28 V CA -0.272 61.968 62.300 -0.099 0.000 0.975 28 V CB -1.246 30.282 31.823 -0.492 0.000 1.067 28 V HN 0.731 8.841 8.190 0.050 0.111 0.485 29 Y N 9.824 130.016 120.300 -0.180 0.000 2.863 29 Y HA -0.519 nan 4.550 nan 0.000 0.359 29 Y C 0.175 175.938 175.900 -0.228 0.000 1.312 29 Y CA 1.761 59.740 58.100 -0.201 0.000 1.650 29 Y CB 0.126 38.505 38.460 -0.134 0.000 1.201 29 Y HN -0.337 8.011 8.280 0.114 0.000 0.531 30 D N 7.471 127.346 120.400 -0.874 0.000 2.945 30 D HA -0.380 nan 4.640 nan 0.000 0.225 30 D C -1.059 175.034 176.300 -0.345 0.000 1.158 30 D CA 1.169 54.756 54.000 -0.689 0.000 0.805 30 D CB -0.625 39.676 40.800 -0.832 0.000 1.098 30 D HN 0.840 8.688 8.370 -0.870 0.000 0.426 31 N N -6.850 111.669 118.700 -0.302 0.000 2.725 31 N HA -0.361 nan 4.740 nan 0.000 0.249 31 N C -0.345 175.047 175.510 -0.196 0.000 1.103 31 N CA 1.313 54.262 53.050 -0.167 0.000 0.707 31 N CB -2.043 36.439 38.487 -0.008 0.000 1.043 31 N HN -0.059 8.083 8.380 -0.342 0.032 0.553 32 G N -2.531 106.052 108.800 -0.360 0.000 2.530 32 G HA2 0.001 nan 3.960 nan 0.000 0.313 32 G HA3 0.001 nan 3.960 nan 0.000 0.313 32 G C -1.757 172.798 174.900 -0.574 0.000 0.971 32 G CA -0.332 44.575 45.100 -0.322 0.000 1.237 32 G HN -0.423 7.504 8.290 -0.394 0.127 0.446 33 Y N 1.279 121.479 120.300 -0.168 0.000 2.718 33 Y HA 0.058 nan 4.550 nan 0.000 0.322 33 Y C -0.863 174.980 175.900 -0.094 0.000 1.122 33 Y CA -0.951 57.066 58.100 -0.138 0.000 1.348 33 Y CB -0.016 38.389 38.460 -0.092 0.000 1.174 33 Y HN -0.832 7.500 8.280 0.087 0.000 0.523 34 H N -3.273 115.826 119.070 0.047 0.000 2.525 34 H HA 0.073 nan 4.556 nan 0.000 0.339 34 H C -0.280 175.044 175.328 -0.006 0.000 1.109 34 H CA -1.580 54.480 56.048 0.019 0.000 1.352 34 H CB 0.938 30.710 29.762 0.018 0.000 1.461 34 H HN -0.478 7.332 8.280 -0.626 0.095 0.533 35 N N 3.223 121.938 118.700 0.026 0.000 2.315 35 N HA -0.458 nan 4.740 nan 0.000 0.270 35 N C 0.696 176.270 175.510 0.107 0.000 1.329 35 N CA 1.276 54.241 53.050 -0.142 0.000 0.860 35 N CB -0.932 37.282 38.487 -0.454 0.000 1.095 35 N HN 0.574 8.966 8.380 0.020 0.000 0.487 36 G N 4.318 113.255 108.800 0.229 0.000 2.179 36 G HA2 -0.431 nan 3.960 nan 0.000 0.220 36 G HA3 -0.431 nan 3.960 nan 0.000 0.220 36 G C -0.604 174.444 174.900 0.246 0.000 0.990 36 G CA -0.340 44.957 45.100 0.329 0.000 0.646 36 G HN 0.615 9.033 8.290 0.213 0.000 0.517 37 N N 1.438 120.180 118.700 0.071 0.000 2.454 37 N HA -0.137 nan 4.740 nan 0.000 0.254 37 N C -1.080 174.467 175.510 0.061 0.000 1.228 37 N CA 0.204 53.222 53.050 -0.055 0.000 0.900 37 N CB 1.088 39.273 38.487 -0.503 0.000 1.089 37 N HN -0.191 8.132 8.380 -0.001 0.057 0.449 38 R N 3.343 123.922 120.500 0.131 0.000 2.441 38 R HA 0.244 nan 4.340 nan 0.000 0.284 38 R C -1.204 175.154 176.300 0.097 0.000 1.070 38 R CA 0.153 56.366 56.100 0.188 0.000 1.047 38 R CB 0.819 31.221 30.300 0.170 0.000 1.016 38 R HN 0.135 8.465 8.270 0.100 0.000 0.477 39 I N 3.553 124.173 120.570 0.083 0.000 2.385 39 I HA 0.660 nan 4.170 nan 0.000 0.294 39 I C -0.908 175.267 176.117 0.098 0.000 0.988 39 I CA -2.041 59.310 61.300 0.084 0.000 1.265 39 I CB -0.388 37.624 38.000 0.021 0.000 1.388 39 I HN -0.530 7.724 8.210 0.073 0.000 0.480 40 I N 0.566 121.224 120.570 0.146 0.000 3.206 40 I HA 0.811 nan 4.170 nan 0.000 0.313 40 I C -1.482 174.779 176.117 0.240 0.000 1.103 40 I CA -2.794 58.614 61.300 0.179 0.000 0.985 40 I CB 3.961 42.090 38.000 0.215 0.000 1.240 40 I HN 0.880 9.194 8.210 0.173 0.000 0.464 41 M N 0.115 119.871 119.600 0.261 0.000 2.063 41 M HA 0.491 nan 4.480 nan 0.000 0.348 41 M C -1.997 174.528 176.300 0.375 0.000 1.180 41 M CA -1.542 53.928 55.300 0.282 0.000 1.059 41 M CB -0.376 32.350 32.600 0.210 0.000 1.544 41 M HN 0.245 8.673 8.290 0.229 0.000 0.447 42 W N 5.505 126.878 121.300 0.123 0.000 2.967 42 W HA 0.386 nan 4.660 nan 0.000 0.342 42 W C -2.426 174.145 176.519 0.086 0.000 1.162 42 W CA -2.240 55.165 57.345 0.101 0.000 1.085 42 W CB 4.381 33.903 29.460 0.103 0.000 1.460 42 W HN 0.707 9.133 8.180 0.410 0.000 0.584 43 K N 1.409 121.150 120.400 -1.098 0.000 2.382 43 K HA -0.102 nan 4.320 nan 0.000 0.275 43 K C -0.761 175.738 176.600 -0.169 0.000 1.009 43 K CA 0.425 56.343 56.287 -0.615 0.000 0.970 43 K CB 0.720 32.754 32.500 -0.778 0.000 0.934 43 K HN -0.016 6.575 8.250 -2.765 0.000 0.479 44 c N 4.975 123.551 118.600 -0.040 0.000 2.540 44 c HA 0.008 nan 4.570 nan 0.000 0.377 44 c C 0.913 175.037 174.090 0.056 0.000 1.274 44 c CA -0.472 55.894 56.329 0.063 0.000 1.718 44 c CB -2.162 40.377 42.510 0.048 0.000 2.391 44 c HN 0.624 8.810 8.230 -0.074 0.000 0.565 45 K N 5.376 125.850 120.400 0.123 0.000 2.440 45 K HA -0.274 nan 4.320 nan 0.000 0.270 45 K C 0.103 176.741 176.600 0.063 0.000 0.980 45 K CA 0.722 57.077 56.287 0.112 0.000 0.953 45 K CB 0.485 33.075 32.500 0.149 0.000 0.925 45 K HN -0.162 8.492 8.250 0.179 -0.296 0.497 46 D N 0.424 120.854 120.400 0.050 0.000 2.350 46 D HA -0.138 nan 4.640 nan 0.000 0.216 46 D C -0.571 175.747 176.300 0.030 0.000 0.968 46 D CA 2.027 56.045 54.000 0.031 0.000 0.894 46 D CB 0.026 40.840 40.800 0.024 0.000 0.909 46 D HN 0.300 8.705 8.370 0.059 0.000 0.520 47 R N -3.092 117.430 120.500 0.037 0.000 2.837 47 R HA 0.219 nan 4.340 nan 0.000 0.271 47 R C -1.468 174.851 176.300 0.032 0.000 0.993 47 R CA -2.021 54.096 56.100 0.028 0.000 0.931 47 R CB 1.294 31.607 30.300 0.021 0.000 1.206 47 R HN -0.662 7.585 8.270 0.049 0.052 0.474 48 L N 2.087 123.323 121.223 0.023 0.000 2.433 48 L HA 0.010 nan 4.340 nan 0.000 0.284 48 L C -0.466 176.409 176.870 0.008 0.000 1.120 48 L CA -0.487 54.365 54.840 0.021 0.000 0.879 48 L CB -1.135 40.933 42.059 0.015 0.000 1.232 48 L HN 0.388 8.628 8.230 0.018 0.000 0.454 49 E N 4.562 124.768 120.200 0.010 0.000 2.235 49 E HA 0.181 nan 4.350 nan 0.000 0.265 49 E C 0.600 177.178 176.600 -0.038 0.000 0.940 49 E CA -1.244 55.150 56.400 -0.009 0.000 0.819 49 E CB 2.272 31.972 29.700 0.001 0.000 1.206 49 E HN -0.169 8.207 8.360 0.027 0.000 0.409 50 E N 2.142 122.307 120.200 -0.058 0.000 2.097 50 E HA -0.412 nan 4.350 nan 0.000 0.196 50 E C 0.687 177.215 176.600 -0.121 0.000 1.000 50 E CA 3.410 59.748 56.400 -0.102 0.000 0.804 50 E CB -0.275 29.357 29.700 -0.114 0.000 0.740 50 E HN 0.627 8.958 8.360 -0.048 0.000 0.454 51 N N -5.083 113.590 118.700 -0.045 0.000 2.571 51 N HA -0.195 nan 4.740 nan 0.000 0.189 51 N C 1.191 176.612 175.510 -0.149 0.000 1.154 51 N CA 1.682 54.684 53.050 -0.080 0.000 0.907 51 N CB -0.869 37.566 38.487 -0.087 0.000 0.977 51 N HN 0.232 8.598 8.380 -0.022 0.000 0.449 52 Q N -2.521 117.216 119.800 -0.106 0.000 2.189 52 Q HA 0.164 nan 4.340 nan 0.000 0.223 52 Q C -0.899 175.084 176.000 -0.029 0.000 0.828 52 Q CA -0.649 55.167 55.803 0.023 0.000 0.967 52 Q CB 1.591 30.396 28.738 0.113 0.000 1.139 52 Q HN -0.330 7.695 8.270 -0.093 0.188 0.497 53 L N 1.160 122.234 121.223 -0.249 0.000 2.307 53 L HA 0.170 nan 4.340 nan 0.000 0.284 53 L C -2.089 174.551 176.870 -0.382 0.000 1.023 53 L CA -0.418 54.322 54.840 -0.167 0.000 0.810 53 L CB 1.841 43.841 42.059 -0.098 0.000 1.231 53 L HN -0.621 7.295 8.230 -0.327 0.118 0.423 54 W N 2.692 124.001 121.300 0.015 0.000 2.739 54 W HA 0.393 nan 4.660 nan 0.000 0.331 54 W C -0.968 175.557 176.519 0.009 0.000 1.049 54 W CA -1.419 55.929 57.345 0.004 0.000 1.234 54 W CB 3.058 32.499 29.460 -0.031 0.000 1.404 54 W HN 0.687 9.018 8.180 0.251 0.000 0.477 55 T N 5.345 120.032 114.554 0.222 0.000 2.771 55 T HA 0.493 nan 4.350 nan 0.000 0.291 55 T C -0.511 174.291 174.700 0.170 0.000 0.954 55 T CA 0.462 62.654 62.100 0.153 0.000 1.045 55 T CB 0.076 69.003 68.868 0.099 0.000 0.917 55 T HN 1.194 9.448 8.240 0.200 0.106 0.484 56 L N 6.587 127.893 121.223 0.139 0.000 2.389 56 L HA 0.158 nan 4.340 nan 0.000 0.265 56 L C -0.184 176.758 176.870 0.119 0.000 1.167 56 L CA -0.403 54.512 54.840 0.125 0.000 1.045 56 L CB -0.896 41.226 42.059 0.106 0.000 1.351 56 L HN 0.818 9.123 8.230 0.126 0.000 0.419 57 K N 2.847 123.323 120.400 0.126 0.000 2.336 57 K HA -0.036 nan 4.320 nan 0.000 0.262 57 K C 1.224 177.881 176.600 0.096 0.000 0.992 57 K CA -0.552 55.801 56.287 0.110 0.000 0.927 57 K CB 0.422 32.994 32.500 0.119 0.000 0.956 57 K HN -0.364 7.946 8.250 0.144 0.026 0.495 58 S N 0.798 116.542 115.700 0.074 0.000 2.561 58 S HA -0.123 nan 4.470 nan 0.000 0.225 58 S C 0.122 174.736 174.600 0.024 0.000 0.977 58 S CA 2.364 60.595 58.200 0.052 0.000 0.926 58 S CB -0.030 63.193 63.200 0.038 0.000 0.769 58 S HN 0.627 9.347 8.310 0.070 -0.368 0.533 59 D N -1.305 119.115 120.400 0.033 0.000 2.342 59 D HA 0.032 nan 4.640 nan 0.000 0.221 59 D C -0.438 175.822 176.300 -0.066 0.000 1.101 59 D CA -0.362 53.627 54.000 -0.019 0.000 0.837 59 D CB -0.519 40.306 40.800 0.042 0.000 0.938 59 D HN -0.340 8.001 8.370 0.065 0.068 0.508 60 K N -5.231 115.184 120.400 0.024 0.000 3.467 60 K HA -0.397 nan 4.320 nan 0.000 0.309 60 K C -1.383 175.369 176.600 0.253 0.000 1.350 60 K CA 1.030 57.366 56.287 0.082 0.000 0.934 60 K CB -1.961 30.509 32.500 -0.049 0.000 1.312 60 K HN -0.153 8.036 8.250 0.050 0.090 0.461 61 T N -6.134 108.586 114.554 0.276 0.000 2.918 61 T HA 0.537 nan 4.350 nan 0.000 0.283 61 T C -0.996 173.860 174.700 0.261 0.000 1.001 61 T CA -1.668 60.638 62.100 0.343 0.000 1.041 61 T CB 1.881 70.929 68.868 0.300 0.000 1.028 61 T HN -0.817 7.657 8.240 0.210 -0.108 0.511 62 I N 2.254 122.975 120.570 0.252 0.000 2.405 62 I HA 0.438 nan 4.170 nan 0.000 0.280 62 I C -1.341 174.967 176.117 0.318 0.000 1.027 62 I CA -0.632 60.762 61.300 0.158 0.000 1.161 62 I CB 0.285 38.193 38.000 -0.155 0.000 1.300 62 I HN 0.410 8.813 8.210 0.322 0.000 0.463 63 R N 6.941 127.654 120.500 0.356 0.000 2.668 63 R HA 0.836 nan 4.340 nan 0.000 0.279 63 R C -1.874 174.568 176.300 0.236 0.000 0.976 63 R CA -1.961 54.339 56.100 0.333 0.000 0.978 63 R CB 3.126 33.533 30.300 0.179 0.000 1.133 63 R HN 0.630 9.071 8.270 0.284 0.000 0.484 64 S N -0.713 114.988 115.700 0.000 0.000 2.720 64 S HA 0.215 nan 4.470 nan 0.000 0.278 64 S C -1.149 173.305 174.600 -0.244 0.000 1.172 64 S CA -0.345 57.646 58.200 -0.348 0.000 1.019 64 S CB 1.510 64.090 63.200 -1.033 0.000 1.049 64 S HN 0.265 8.640 8.310 0.108 0.000 0.483 65 N N 7.630 126.121 118.700 -0.348 0.000 2.754 65 N HA -0.358 nan 4.740 nan 0.000 0.248 65 N C 0.199 175.541 175.510 -0.280 0.000 1.093 65 N CA 1.046 53.806 53.050 -0.482 0.000 0.699 65 N CB -0.177 37.586 38.487 -1.207 0.000 1.016 65 N HN 0.736 8.944 8.380 -0.287 0.000 0.552 66 G N -4.091 104.633 108.800 -0.127 0.000 2.708 66 G HA2 -0.528 nan 3.960 nan 0.000 0.229 66 G HA3 -0.528 nan 3.960 nan 0.000 0.229 66 G C -0.232 174.684 174.900 0.028 0.000 1.236 66 G CA 0.438 45.514 45.100 -0.041 0.000 0.749 66 G HN 0.406 8.620 8.290 -0.112 0.008 0.515 67 K N 3.365 123.788 120.400 0.039 0.000 2.440 67 K HA -0.073 nan 4.320 nan 0.000 0.270 67 K C -0.817 175.905 176.600 0.203 0.000 0.980 67 K CA 0.519 56.885 56.287 0.132 0.000 0.953 67 K CB 0.383 32.999 32.500 0.194 0.000 0.925 67 K HN -0.519 7.613 8.250 -0.032 0.098 0.497 68 c N -0.227 118.512 118.600 0.233 0.000 2.365 68 c HA 0.557 nan 4.570 nan 0.000 0.351 68 c C 0.321 174.588 174.090 0.295 0.000 1.240 68 c CA 0.018 56.510 56.329 0.270 0.000 2.062 68 c CB 0.561 43.212 42.510 0.235 0.000 2.387 68 c HN 0.522 8.790 8.230 0.218 0.093 0.537 69 L N 6.685 128.072 121.223 0.273 0.000 2.385 69 L HA 0.231 nan 4.340 nan 0.000 0.281 69 L C -1.668 175.354 176.870 0.253 0.000 1.106 69 L CA 0.453 55.345 54.840 0.088 0.000 0.856 69 L CB 0.679 42.497 42.059 -0.402 0.000 1.186 69 L HN 0.667 9.065 8.230 0.279 0.000 0.453 70 T N 10.649 125.330 114.554 0.212 0.000 2.863 70 T HA 0.534 nan 4.350 nan 0.000 0.285 70 T C -0.642 174.147 174.700 0.148 0.000 1.009 70 T CA -0.899 61.329 62.100 0.213 0.000 0.989 70 T CB 3.168 72.071 68.868 0.059 0.000 1.004 70 T HN 1.027 9.239 8.240 0.131 0.106 0.455 71 T N 6.270 120.920 114.554 0.160 0.000 2.732 71 T HA 0.315 nan 4.350 nan 0.000 0.287 71 T C -0.938 173.739 174.700 -0.039 0.000 0.993 71 T CA 0.571 62.727 62.100 0.092 0.000 0.966 71 T CB 0.587 69.498 68.868 0.072 0.000 1.047 71 T HN 0.183 8.503 8.240 0.132 0.000 0.527 72 Y N 3.270 123.453 120.300 -0.196 0.000 2.314 72 Y HA 0.008 nan 4.550 nan 0.000 0.294 72 Y C -1.241 174.521 175.900 -0.231 0.000 1.139 72 Y CA 2.001 59.984 58.100 -0.196 0.000 1.162 72 Y CB 2.069 40.508 38.460 -0.035 0.000 1.121 72 Y HN -0.173 8.173 8.280 0.109 0.000 0.529 73 G N -4.595 104.148 108.800 -0.096 0.000 3.021 73 G HA2 0.339 nan 3.960 nan 0.000 0.290 73 G HA3 0.339 nan 3.960 nan 0.000 0.290 73 G C -2.509 172.253 174.900 -0.229 0.000 1.291 73 G CA -0.636 44.261 45.100 -0.338 0.000 0.834 73 G HN -0.365 7.979 8.290 0.090 0.000 0.564 74 Y N -1.863 118.418 120.300 -0.033 0.000 2.715 74 Y HA 0.278 nan 4.550 nan 0.000 0.255 74 Y C -1.114 174.776 175.900 -0.016 0.000 1.139 74 Y CA -3.760 54.313 58.100 -0.045 0.000 1.151 74 Y CB -0.559 37.860 38.460 -0.068 0.000 1.201 74 Y HN 0.137 8.331 8.280 -0.143 0.000 0.556 75 A N 0.189 123.080 122.820 0.120 0.000 2.365 75 A HA 0.584 nan 4.320 nan 0.000 0.318 75 A C -3.204 174.431 177.584 0.085 0.000 1.091 75 A CA -3.081 49.010 52.037 0.089 0.000 0.763 75 A CB 0.843 19.885 19.000 0.069 0.000 1.248 75 A HN -0.475 7.671 8.150 0.097 0.062 0.442 76 P HA -0.263 nan 4.420 nan 0.000 0.256 76 P C -0.650 176.691 177.300 0.069 0.000 1.173 76 P CA 1.553 64.692 63.100 0.064 0.000 0.768 76 P CB -0.793 30.937 31.700 0.049 0.000 0.758 77 G N 4.815 113.664 108.800 0.081 0.000 2.316 77 G HA2 -0.297 nan 3.960 nan 0.000 0.203 77 G HA3 -0.297 nan 3.960 nan 0.000 0.203 77 G C 0.010 174.974 174.900 0.106 0.000 0.999 77 G CA -0.269 44.878 45.100 0.079 0.000 0.649 77 G HN 0.692 9.035 8.290 0.087 0.000 0.489 78 S N 2.697 118.481 115.700 0.140 0.000 2.537 78 S HA -0.013 nan 4.470 nan 0.000 0.286 78 S C -0.387 174.344 174.600 0.218 0.000 1.299 78 S CA 1.536 59.866 58.200 0.217 0.000 1.067 78 S CB 0.674 64.010 63.200 0.227 0.000 0.864 78 S HN -0.059 8.266 8.310 0.124 0.060 0.494 79 Y N 2.561 122.839 120.300 -0.036 0.000 2.299 79 Y HA 0.380 nan 4.550 nan 0.000 0.335 79 Y C -1.720 174.198 175.900 0.029 0.000 1.287 79 Y CA -2.518 55.552 58.100 -0.051 0.000 1.424 79 Y CB 0.840 39.206 38.460 -0.157 0.000 1.326 79 Y HN -0.484 8.024 8.280 0.379 0.000 0.567 80 V N -4.805 115.004 119.914 -0.175 0.000 2.732 80 V HA 0.865 nan 4.120 nan 0.000 0.310 80 V C -1.533 174.316 176.094 -0.410 0.000 1.053 80 V CA -2.856 59.308 62.300 -0.228 0.000 0.957 80 V CB 1.565 33.317 31.823 -0.118 0.000 1.018 80 V HN -0.118 8.066 8.190 -0.010 0.000 0.452 81 M N -0.477 118.949 119.600 -0.290 0.000 2.755 81 M HA 0.864 nan 4.480 nan 0.000 0.273 81 M C -2.126 174.186 176.300 0.020 0.000 1.278 81 M CA -1.141 54.048 55.300 -0.186 0.000 0.819 81 M CB 4.203 36.631 32.600 -0.286 0.000 1.694 81 M HN 0.787 8.871 8.290 -0.160 0.111 0.460 82 I N -1.105 119.509 120.570 0.073 0.000 2.440 82 I HA 0.552 nan 4.170 nan 0.000 0.294 82 I C -2.567 173.686 176.117 0.226 0.000 0.995 82 I CA -1.250 60.137 61.300 0.146 0.000 1.306 82 I CB 2.500 40.523 38.000 0.038 0.000 1.407 82 I HN 0.051 8.279 8.210 0.031 0.000 0.501 83 Y N 7.283 127.637 120.300 0.089 0.000 2.604 83 Y HA 0.111 nan 4.550 nan 0.000 0.331 83 Y C -2.739 173.212 175.900 0.086 0.000 1.158 83 Y CA -0.945 57.201 58.100 0.076 0.000 1.056 83 Y CB 4.560 43.052 38.460 0.054 0.000 1.330 83 Y HN 0.340 8.791 8.280 0.285 0.000 0.457 84 D N 3.634 123.989 120.400 -0.075 0.000 2.493 84 D HA -0.059 nan 4.640 nan 0.000 0.240 84 D C 0.780 177.203 176.300 0.205 0.000 1.142 84 D CA 0.898 54.921 54.000 0.037 0.000 0.872 84 D CB 1.412 42.170 40.800 -0.070 0.000 1.173 84 D HN -0.249 7.976 8.370 -0.590 -0.209 0.467 85 c N 4.439 123.130 118.600 0.152 0.000 2.413 85 c HA -0.195 nan 4.570 nan 0.000 0.276 85 c C 2.297 176.462 174.090 0.124 0.000 1.236 85 c CA 2.860 59.278 56.329 0.148 0.000 1.735 85 c CB -1.098 41.488 42.510 0.126 0.000 2.031 85 c HN 0.794 9.093 8.230 0.115 0.000 0.474 86 T N -4.287 110.330 114.554 0.105 0.000 3.088 86 T HA 0.004 nan 4.350 nan 0.000 0.259 86 T C 1.120 175.877 174.700 0.096 0.000 1.122 86 T CA 1.508 63.659 62.100 0.084 0.000 1.095 86 T CB -0.484 68.422 68.868 0.064 0.000 0.930 86 T HN -0.142 8.261 8.240 0.094 -0.107 0.508 87 S N 1.928 117.724 115.700 0.159 0.000 2.503 87 S HA 0.080 nan 4.470 nan 0.000 0.215 87 S C -0.253 174.476 174.600 0.216 0.000 1.003 87 S CA 1.159 59.485 58.200 0.209 0.000 0.910 87 S CB 1.010 64.367 63.200 0.262 0.000 0.790 87 S HN -0.573 7.898 8.310 0.190 -0.047 0.514 88 A N 1.690 124.600 122.820 0.151 0.000 2.279 88 A HA 0.125 nan 4.320 nan 0.000 0.303 88 A C -0.979 176.532 177.584 -0.122 0.000 1.108 88 A CA -0.749 51.195 52.037 -0.154 0.000 0.830 88 A CB 1.432 20.237 19.000 -0.324 0.000 1.106 88 A HN -0.826 7.445 8.150 0.201 0.000 0.493 89 V N 1.355 121.165 119.914 -0.173 0.000 2.475 89 V HA -0.200 nan 4.120 nan 0.000 0.292 89 V C 1.576 177.569 176.094 -0.169 0.000 1.003 89 V CA 0.698 62.922 62.300 -0.126 0.000 1.120 89 V CB -0.965 30.794 31.823 -0.106 0.000 0.937 89 V HN 0.361 8.405 8.190 -0.244 0.000 0.476 90 A N 8.719 131.437 122.820 -0.170 0.000 1.893 90 A HA -0.474 nan 4.320 nan 0.000 0.222 90 A C 2.080 179.255 177.584 -0.682 0.000 1.309 90 A CA 3.307 55.143 52.037 -0.335 0.000 0.681 90 A CB -0.352 18.547 19.000 -0.168 0.000 0.842 90 A HN 0.497 8.586 8.150 -0.102 0.000 0.468 91 E N -1.222 118.715 120.200 -0.437 0.000 2.333 91 E HA -0.331 nan 4.350 nan 0.000 0.200 91 E C 0.834 177.228 176.600 -0.344 0.000 1.010 91 E CA 2.500 58.668 56.400 -0.386 0.000 0.841 91 E CB -0.835 28.759 29.700 -0.177 0.000 0.757 91 E HN 0.319 8.539 8.360 -0.233 0.000 0.508 92 A N -3.791 118.887 122.820 -0.238 0.000 2.178 92 A HA 0.209 nan 4.320 nan 0.000 0.211 92 A C 1.399 178.834 177.584 -0.249 0.000 1.157 92 A CA 1.814 53.755 52.037 -0.160 0.000 0.780 92 A CB 0.032 18.963 19.000 -0.114 0.000 0.828 92 A HN -0.058 7.781 8.150 -0.232 0.171 0.476 93 T N -4.467 109.884 114.554 -0.338 0.000 3.040 93 T HA 0.166 nan 4.350 nan 0.000 0.250 93 T C -0.079 174.572 174.700 -0.081 0.000 1.058 93 T CA 0.214 62.244 62.100 -0.116 0.000 0.988 93 T CB 0.306 69.130 68.868 -0.074 0.000 0.993 93 T HN 0.111 7.877 8.240 -0.502 0.173 0.519 94 Y N 0.529 120.673 120.300 -0.258 0.000 2.319 94 Y HA 0.055 nan 4.550 nan 0.000 0.328 94 Y C -0.402 175.139 175.900 -0.599 0.000 1.133 94 Y CA -2.045 55.913 58.100 -0.237 0.000 1.265 94 Y CB 0.154 38.510 38.460 -0.173 0.000 1.218 94 Y HN -0.857 7.056 8.280 -0.612 0.000 0.508 95 W N 2.855 124.226 121.300 0.119 0.000 3.107 95 W HA 0.298 nan 4.660 nan 0.000 0.331 95 W C -1.532 174.977 176.519 -0.018 0.000 1.204 95 W CA -1.005 56.331 57.345 -0.015 0.000 1.184 95 W CB 3.991 33.397 29.460 -0.090 0.000 1.421 95 W HN 0.674 8.938 8.180 0.309 0.101 0.544 96 E N 0.931 121.232 120.200 0.168 0.000 2.241 96 E HA 0.404 nan 4.350 nan 0.000 0.263 96 E C -1.355 175.253 176.600 0.012 0.000 0.882 96 E CA -1.416 55.050 56.400 0.111 0.000 0.769 96 E CB 3.668 33.445 29.700 0.129 0.000 1.185 96 E HN 0.465 8.919 8.360 0.157 0.000 0.415 97 I N 5.956 126.592 120.570 0.111 0.000 2.306 97 I HA 0.294 nan 4.170 nan 0.000 0.288 97 I C 0.106 176.403 176.117 0.299 0.000 1.036 97 I CA -0.904 60.460 61.300 0.108 0.000 1.221 97 I CB 0.260 38.311 38.000 0.086 0.000 1.385 97 I HN 0.357 8.658 8.210 0.152 0.000 0.472 98 W N 8.902 130.276 121.300 0.123 0.000 2.030 98 W HA 0.101 nan 4.660 nan 0.000 0.360 98 W C 1.545 178.134 176.519 0.117 0.000 1.370 98 W CA -1.122 56.296 57.345 0.121 0.000 1.433 98 W CB -0.336 29.213 29.460 0.148 0.000 1.204 98 W HN 0.810 9.118 8.180 0.214 0.000 0.649 99 D N 0.881 121.471 120.400 0.316 0.000 2.269 99 D HA -0.175 nan 4.640 nan 0.000 0.208 99 D C 0.063 176.494 176.300 0.218 0.000 0.963 99 D CA 2.643 56.762 54.000 0.198 0.000 0.864 99 D CB -0.168 40.698 40.800 0.109 0.000 0.936 99 D HN 0.422 8.948 8.370 0.261 0.000 0.505 100 N N -3.216 115.659 118.700 0.292 0.000 2.322 100 N HA 0.028 nan 4.740 nan 0.000 0.194 100 N C 0.272 175.961 175.510 0.299 0.000 1.126 100 N CA -0.283 52.933 53.050 0.277 0.000 0.845 100 N CB -0.591 38.060 38.487 0.274 0.000 0.976 100 N HN -0.361 8.207 8.380 0.372 0.035 0.475 101 G N -2.527 106.460 108.800 0.311 0.000 2.171 101 G HA2 -0.366 nan 3.960 nan 0.000 0.238 101 G HA3 -0.366 nan 3.960 nan 0.000 0.238 101 G C -1.883 173.217 174.900 0.335 0.000 1.039 101 G CA 0.060 45.334 45.100 0.289 0.000 0.759 101 G HN -0.525 7.890 8.290 0.323 0.069 0.501 102 T N 1.187 115.932 114.554 0.318 0.000 2.779 102 T HA 0.290 nan 4.350 nan 0.000 0.280 102 T C -1.417 173.228 174.700 -0.092 0.000 0.987 102 T CA -0.429 61.765 62.100 0.157 0.000 0.966 102 T CB 1.482 70.417 68.868 0.111 0.000 0.933 102 T HN -0.396 8.072 8.240 0.380 0.000 0.442 103 I N 6.920 127.442 120.570 -0.081 0.000 2.330 103 I HA 0.622 nan 4.170 nan 0.000 0.286 103 I C -1.884 174.164 176.117 -0.114 0.000 1.025 103 I CA -0.502 60.694 61.300 -0.175 0.000 1.197 103 I CB 0.525 38.313 38.000 -0.352 0.000 1.358 103 I HN 0.618 8.870 8.210 0.070 0.000 0.467 104 I N 7.126 127.554 120.570 -0.235 0.000 2.493 104 I HA 0.442 nan 4.170 nan 0.000 0.298 104 I C -2.411 173.611 176.117 -0.158 0.000 0.998 104 I CA -2.846 58.314 61.300 -0.232 0.000 1.137 104 I CB 3.818 41.459 38.000 -0.599 0.000 1.310 104 I HN 0.850 8.746 8.210 -0.349 0.104 0.445 105 N N 9.062 127.567 118.700 -0.325 0.000 2.469 105 N HA 0.285 nan 4.740 nan 0.000 0.239 105 N C -1.467 173.835 175.510 -0.347 0.000 1.053 105 N CA -2.637 50.014 53.050 -0.665 0.000 0.937 105 N CB 1.008 38.970 38.487 -0.875 0.000 1.163 105 N HN 0.111 8.362 8.380 -0.214 0.000 0.509 106 P HA -0.284 nan 4.420 nan 0.000 0.217 106 P C 0.317 177.521 177.300 -0.159 0.000 1.162 106 P CA 2.870 65.899 63.100 -0.118 0.000 0.901 106 P CB 0.112 31.780 31.700 -0.052 0.000 0.793 107 K N -1.755 118.502 120.400 -0.238 0.000 2.020 107 K HA -0.230 nan 4.320 nan 0.000 0.212 107 K C 1.910 178.270 176.600 -0.399 0.000 1.050 107 K CA 2.201 58.285 56.287 -0.339 0.000 0.929 107 K CB -0.003 32.207 32.500 -0.483 0.000 0.714 107 K HN 0.014 8.118 8.250 -0.243 0.000 0.443 108 S N -2.208 113.246 115.700 -0.409 0.000 2.470 108 S HA -0.090 nan 4.470 nan 0.000 0.225 108 S C 1.069 175.585 174.600 -0.141 0.000 1.006 108 S CA 0.888 58.929 58.200 -0.265 0.000 0.934 108 S CB 1.774 64.914 63.200 -0.100 0.000 0.778 108 S HN -0.164 8.281 8.310 -0.402 -0.377 0.517 109 A N -0.020 122.715 122.820 -0.142 0.000 2.979 109 A HA -0.353 nan 4.320 nan 0.000 0.260 109 A C -1.592 175.948 177.584 -0.074 0.000 1.282 109 A CA 1.280 53.267 52.037 -0.082 0.000 0.971 109 A CB -1.371 17.605 19.000 -0.039 0.000 1.124 109 A HN 0.281 8.182 8.150 -0.190 0.135 0.826 110 L N -3.004 118.173 121.223 -0.076 0.000 2.439 110 L HA 0.561 nan 4.340 nan 0.000 0.259 110 L C -1.132 175.717 176.870 -0.036 0.000 1.129 110 L CA -0.482 54.338 54.840 -0.032 0.000 0.803 110 L CB 1.371 43.438 42.059 0.015 0.000 1.161 110 L HN -0.753 7.351 8.230 -0.104 0.063 0.462 111 V N 0.249 120.166 119.914 0.005 0.000 2.656 111 V HA 0.576 nan 4.120 nan 0.000 0.307 111 V C -0.954 175.209 176.094 0.115 0.000 1.051 111 V CA -2.158 60.157 62.300 0.026 0.000 0.893 111 V CB 3.793 35.578 31.823 -0.063 0.000 0.999 111 V HN 0.616 8.762 8.190 0.019 0.055 0.426 112 L N 8.423 129.719 121.223 0.122 0.000 2.525 112 L HA 0.082 nan 4.340 nan 0.000 0.278 112 L C -1.542 175.498 176.870 0.283 0.000 1.218 112 L CA 1.029 55.889 54.840 0.033 0.000 0.878 112 L CB 0.502 42.300 42.059 -0.434 0.000 1.127 112 L HN 0.387 8.684 8.230 0.111 0.000 0.492 113 S N 6.319 122.192 115.700 0.288 0.000 2.556 113 S HA 0.495 nan 4.470 nan 0.000 0.271 113 S C -2.445 172.334 174.600 0.299 0.000 1.135 113 S CA -0.235 58.161 58.200 0.326 0.000 0.858 113 S CB 3.704 67.003 63.200 0.165 0.000 1.114 113 S HN 0.307 8.721 8.310 0.173 0.000 0.468 114 A N 2.524 125.473 122.820 0.215 0.000 2.654 114 A HA 0.512 nan 4.320 nan 0.000 0.345 114 A C -0.407 177.211 177.584 0.056 0.000 1.368 114 A CA -1.757 50.365 52.037 0.141 0.000 0.895 114 A CB 0.165 19.207 19.000 0.070 0.000 1.143 114 A HN 0.638 8.866 8.150 0.129 0.000 0.490 115 E N 2.638 122.877 120.200 0.065 0.000 2.274 115 E HA -0.217 nan 4.350 nan 0.000 0.194 115 E C -0.340 176.272 176.600 0.019 0.000 0.996 115 E CA 1.728 58.151 56.400 0.038 0.000 0.840 115 E CB 0.050 29.778 29.700 0.046 0.000 0.772 115 E HN 0.388 8.800 8.360 0.087 0.000 0.491 116 S N -1.972 113.743 115.700 0.024 0.000 2.451 116 S HA 0.129 nan 4.470 nan 0.000 0.301 116 S C 0.187 174.786 174.600 -0.002 0.000 1.116 116 S CA -1.536 56.671 58.200 0.012 0.000 1.093 116 S CB 0.413 63.627 63.200 0.023 0.000 1.017 116 S HN -0.377 7.924 8.310 0.043 0.035 0.482 117 S N 5.542 121.227 115.700 -0.025 0.000 2.474 117 S HA -0.073 nan 4.470 nan 0.000 0.235 117 S C 0.756 175.341 174.600 -0.025 0.000 0.997 117 S CA 0.977 59.151 58.200 -0.043 0.000 0.949 117 S CB 0.198 63.357 63.200 -0.068 0.000 0.766 117 S HN 0.432 8.726 8.310 -0.027 0.000 0.517 118 S N 3.678 119.377 115.700 -0.003 0.000 2.549 118 S HA -0.067 nan 4.470 nan 0.000 0.279 118 S C -0.683 173.939 174.600 0.037 0.000 1.321 118 S CA 0.284 58.492 58.200 0.012 0.000 1.054 118 S CB 0.793 64.009 63.200 0.027 0.000 0.899 118 S HN -0.850 7.415 8.310 0.001 0.045 0.497 119 M N 5.715 125.323 119.600 0.013 0.000 2.252 119 M HA -0.359 nan 4.480 nan 0.000 0.348 119 M C 0.775 177.196 176.300 0.203 0.000 1.334 119 M CA 1.972 57.277 55.300 0.007 0.000 1.071 119 M CB 0.240 32.721 32.600 -0.197 0.000 1.763 119 M HN 0.349 8.630 8.290 -0.014 0.000 0.452 120 G N 4.132 113.149 108.800 0.362 0.000 2.195 120 G HA2 -0.267 nan 3.960 nan 0.000 0.224 120 G HA3 -0.267 nan 3.960 nan 0.000 0.224 120 G C -0.921 174.113 174.900 0.222 0.000 0.990 120 G CA -0.447 44.923 45.100 0.451 0.000 0.639 120 G HN 0.968 9.349 8.290 0.302 0.091 0.514 121 G N 0.846 109.741 108.800 0.158 0.000 2.441 121 G HA2 -0.054 nan 3.960 nan 0.000 0.243 121 G HA3 -0.054 nan 3.960 nan 0.000 0.243 121 G C -1.176 173.782 174.900 0.097 0.000 1.281 121 G CA -0.217 44.939 45.100 0.093 0.000 0.854 121 G HN -0.563 7.761 8.290 0.159 0.062 0.560 122 T N 4.626 119.213 114.554 0.055 0.000 2.918 122 T HA 0.067 nan 4.350 nan 0.000 0.302 122 T C -0.211 174.545 174.700 0.094 0.000 1.045 122 T CA 1.049 63.189 62.100 0.068 0.000 1.114 122 T CB 0.628 69.516 68.868 0.032 0.000 0.965 122 T HN -0.134 8.120 8.240 0.023 0.000 0.540 123 L N 5.237 126.519 121.223 0.099 0.000 2.334 123 L HA 0.455 nan 4.340 nan 0.000 0.277 123 L C -0.428 176.495 176.870 0.088 0.000 1.075 123 L CA -0.461 54.431 54.840 0.086 0.000 0.804 123 L CB 1.217 43.282 42.059 0.012 0.000 1.174 123 L HN 0.309 8.595 8.230 0.094 0.000 0.438 124 T N -2.236 112.376 114.554 0.097 0.000 2.864 124 T HA 0.715 nan 4.350 nan 0.000 0.289 124 T C -1.296 173.471 174.700 0.112 0.000 1.082 124 T CA -2.160 60.006 62.100 0.110 0.000 1.009 124 T CB 3.061 71.992 68.868 0.105 0.000 1.234 124 T HN 0.041 8.346 8.240 0.109 0.000 0.526 125 V N -3.933 116.058 119.914 0.128 0.000 2.398 125 V HA 0.763 nan 4.120 nan 0.000 0.286 125 V C -1.243 174.911 176.094 0.099 0.000 1.026 125 V CA -2.524 59.857 62.300 0.135 0.000 0.868 125 V CB -0.108 31.809 31.823 0.158 0.000 0.982 125 V HN 0.106 8.374 8.190 0.130 0.000 0.443 126 Q N 4.133 123.982 119.800 0.081 0.000 2.552 126 Q HA 0.483 nan 4.340 nan 0.000 0.289 126 Q C -0.174 175.846 176.000 0.033 0.000 1.097 126 Q CA -2.601 53.237 55.803 0.059 0.000 0.812 126 Q CB 4.057 32.831 28.738 0.060 0.000 1.460 126 Q HN 0.662 8.873 8.270 0.085 0.110 0.452 127 T N 1.940 116.509 114.554 0.026 0.000 2.919 127 T HA -0.057 nan 4.350 nan 0.000 0.302 127 T C -0.313 174.378 174.700 -0.014 0.000 1.031 127 T CA 1.257 63.362 62.100 0.008 0.000 1.127 127 T CB 0.416 69.296 68.868 0.020 0.000 0.952 127 T HN 0.246 8.506 8.240 0.034 0.000 0.540 128 N N 2.659 121.324 118.700 -0.057 0.000 2.420 128 N HA -0.077 nan 4.740 nan 0.000 0.262 128 N C -0.529 174.908 175.510 -0.122 0.000 1.144 128 N CA 0.305 53.268 53.050 -0.146 0.000 0.952 128 N CB 0.024 38.357 38.487 -0.256 0.000 1.081 128 N HN 0.119 8.469 8.380 -0.050 0.000 0.480 129 E N 5.961 126.121 120.200 -0.067 0.000 2.630 129 E HA 0.083 nan 4.350 nan 0.000 0.218 129 E C -0.820 175.914 176.600 0.224 0.000 0.977 129 E CA -0.545 55.932 56.400 0.128 0.000 1.038 129 E CB 0.949 30.704 29.700 0.092 0.000 1.051 129 E HN -0.157 8.422 8.360 -0.077 -0.265 0.487 130 Y N -4.508 115.864 120.300 0.120 0.000 3.389 130 Y HA -0.490 nan 4.550 nan 0.000 0.213 130 Y C -1.014 174.867 175.900 -0.032 0.000 1.272 130 Y CA 1.210 59.351 58.100 0.069 0.000 1.444 130 Y CB -3.123 35.395 38.460 0.096 0.000 1.445 130 Y HN -0.381 8.005 8.280 -0.281 -0.275 0.583 131 L N -3.359 117.895 121.223 0.051 0.000 2.439 131 L HA 0.041 nan 4.340 nan 0.000 0.261 131 L C 1.310 178.154 176.870 -0.043 0.000 1.153 131 L CA -1.652 53.178 54.840 -0.015 0.000 0.808 131 L CB 0.396 42.452 42.059 -0.005 0.000 1.126 131 L HN -0.923 7.534 8.230 0.036 -0.206 0.460 132 M N 2.369 121.924 119.600 -0.074 0.000 2.202 132 M HA -0.347 nan 4.480 nan 0.000 0.262 132 M C 0.965 177.163 176.300 -0.170 0.000 1.063 132 M CA 3.424 58.656 55.300 -0.114 0.000 1.097 132 M CB 0.183 32.713 32.600 -0.116 0.000 1.382 132 M HN 0.108 8.244 8.290 -0.057 0.120 0.413 133 R N -5.224 115.190 120.500 -0.144 0.000 2.325 133 R HA -0.119 nan 4.340 nan 0.000 0.214 133 R C 0.193 176.386 176.300 -0.178 0.000 0.961 133 R CA 0.693 56.686 56.100 -0.179 0.000 1.086 133 R CB -1.196 29.043 30.300 -0.101 0.000 1.037 133 R HN -0.601 7.589 8.270 -0.095 0.022 0.493 134 Q N -1.969 117.730 119.800 -0.169 0.000 2.088 134 Q HA 0.200 nan 4.340 nan 0.000 0.270 134 Q C -1.298 174.634 176.000 -0.113 0.000 0.854 134 Q CA -1.187 54.604 55.803 -0.021 0.000 1.104 134 Q CB 1.388 30.164 28.738 0.064 0.000 1.251 134 Q HN -0.076 7.902 8.270 -0.162 0.196 0.436 135 G N -0.653 107.859 108.800 -0.480 0.000 2.530 135 G HA2 0.403 nan 3.960 nan 0.000 0.316 135 G HA3 0.403 nan 3.960 nan 0.000 0.316 135 G C -2.588 171.908 174.900 -0.674 0.000 1.298 135 G CA -0.401 44.511 45.100 -0.312 0.000 0.948 135 G HN -0.744 7.156 8.290 -0.650 0.000 0.486 136 W N 2.517 123.844 121.300 0.045 0.000 3.017 136 W HA 0.576 nan 4.660 nan 0.000 0.341 136 W C -1.784 174.764 176.519 0.047 0.000 1.180 136 W CA -1.726 55.634 57.345 0.025 0.000 1.097 136 W CB 3.501 32.947 29.460 -0.024 0.000 1.468 136 W HN 0.288 8.472 8.180 0.199 0.115 0.584 137 R N -0.393 120.271 120.500 0.274 0.000 2.522 137 R HA 0.383 nan 4.340 nan 0.000 0.273 137 R C -1.865 174.526 176.300 0.152 0.000 1.133 137 R CA -0.715 55.490 56.100 0.175 0.000 0.969 137 R CB 3.921 34.292 30.300 0.119 0.000 1.235 137 R HN 0.660 9.128 8.270 0.330 0.000 0.433 138 T N 0.072 114.697 114.554 0.120 0.000 2.874 138 T HA 0.719 nan 4.350 nan 0.000 0.281 138 T C -0.134 174.611 174.700 0.076 0.000 0.994 138 T CA -1.826 60.332 62.100 0.096 0.000 1.015 138 T CB 1.039 69.955 68.868 0.080 0.000 1.028 138 T HN 0.157 8.467 8.240 0.116 0.000 0.523 139 G N 3.309 112.153 108.800 0.074 0.000 2.764 139 G HA2 -0.186 nan 3.960 nan 0.000 0.678 139 G HA3 -0.186 nan 3.960 nan 0.000 0.678 139 G C -1.483 173.453 174.900 0.061 0.000 1.341 139 G CA -0.167 44.966 45.100 0.055 0.000 0.836 139 G HN -0.139 8.204 8.290 0.089 0.000 0.632 140 N N 0.245 118.976 118.700 0.052 0.000 2.205 140 N HA -0.369 nan 4.740 nan 0.000 0.186 140 N C -0.199 175.335 175.510 0.040 0.000 1.015 140 N CA 2.119 55.199 53.050 0.051 0.000 0.862 140 N CB 0.246 38.757 38.487 0.039 0.000 0.986 140 N HN 0.265 8.671 8.380 0.044 0.000 0.429 141 N N -2.353 116.363 118.700 0.026 0.000 2.420 141 N HA 0.053 nan 4.740 nan 0.000 0.249 141 N C -0.370 175.145 175.510 0.009 0.000 1.033 141 N CA 0.020 53.077 53.050 0.012 0.000 0.944 141 N CB 0.867 39.355 38.487 0.003 0.000 1.113 141 N HN -0.161 8.211 8.380 0.024 0.022 0.502 142 T N 1.724 116.280 114.554 0.004 0.000 3.163 142 T HA 0.088 nan 4.350 nan 0.000 0.252 142 T C 0.107 174.768 174.700 -0.065 0.000 1.056 142 T CA -1.064 61.031 62.100 -0.008 0.000 0.947 142 T CB -0.255 68.621 68.868 0.013 0.000 1.016 142 T HN 0.129 8.373 8.240 0.006 0.000 0.554 143 S N 3.240 118.903 115.700 -0.062 0.000 2.549 143 S HA 0.201 nan 4.470 nan 0.000 0.283 143 S C -0.781 173.749 174.600 -0.118 0.000 1.320 143 S CA -1.353 56.788 58.200 -0.097 0.000 1.058 143 S CB 0.371 63.540 63.200 -0.051 0.000 0.882 143 S HN -0.390 7.818 8.310 -0.035 0.081 0.498 144 P HA 0.105 nan 4.420 nan 0.000 0.272 144 P C -1.675 175.639 177.300 0.022 0.000 1.240 144 P CA -0.423 62.563 63.100 -0.189 0.000 0.791 144 P CB 0.530 31.976 31.700 -0.422 0.000 0.978 145 F N 2.387 122.269 119.950 -0.113 0.000 2.313 145 F HA 0.193 nan 4.527 nan 0.000 0.369 145 F C -1.686 174.061 175.800 -0.088 0.000 1.109 145 F CA -2.468 55.458 58.000 -0.123 0.000 1.132 145 F CB 0.576 39.469 39.000 -0.178 0.000 1.291 145 F HN -0.230 8.155 8.300 0.142 0.000 0.496 146 V N 10.311 130.095 119.914 -0.216 0.000 2.432 146 V HA 0.385 nan 4.120 nan 0.000 0.271 146 V C -0.980 174.812 176.094 -0.504 0.000 1.046 146 V CA 0.161 62.302 62.300 -0.266 0.000 0.945 146 V CB -0.635 31.122 31.823 -0.110 0.000 0.992 146 V HN 0.279 8.459 8.190 -0.016 0.000 0.471 147 T N 9.072 123.326 114.554 -0.501 0.000 2.821 147 T HA 0.458 nan 4.350 nan 0.000 0.306 147 T C -1.641 172.983 174.700 -0.126 0.000 1.313 147 T CA -1.309 60.513 62.100 -0.464 0.000 1.012 147 T CB 3.340 71.646 68.868 -0.936 0.000 1.298 147 T HN 0.552 8.595 8.240 -0.328 0.000 0.502 148 S N 2.453 118.141 115.700 -0.020 0.000 2.707 148 S HA 0.704 nan 4.470 nan 0.000 0.276 148 S C -1.143 173.550 174.600 0.155 0.000 1.179 148 S CA -1.095 57.181 58.200 0.126 0.000 0.992 148 S CB 1.561 64.821 63.200 0.100 0.000 1.030 148 S HN 0.098 8.384 8.310 -0.041 0.000 0.554 149 I N -0.011 120.694 120.570 0.225 0.000 2.571 149 I HA 0.254 nan 4.170 nan 0.000 0.286 149 I C -2.030 174.252 176.117 0.275 0.000 1.134 149 I CA -0.428 61.001 61.300 0.215 0.000 1.052 149 I CB 2.783 40.846 38.000 0.105 0.000 1.237 149 I HN 0.351 8.722 8.210 0.268 0.000 0.435 150 S N 5.578 121.440 115.700 0.270 0.000 2.681 150 S HA 0.917 nan 4.470 nan 0.000 0.299 150 S C -0.697 174.034 174.600 0.219 0.000 1.113 150 S CA -2.023 56.310 58.200 0.222 0.000 1.013 150 S CB 2.804 66.083 63.200 0.132 0.000 1.076 150 S HN 0.163 8.625 8.310 0.254 0.000 0.534 151 G N -1.104 107.702 108.800 0.011 0.000 3.111 151 G HA2 0.111 nan 3.960 nan 0.000 0.158 151 G HA3 0.111 nan 3.960 nan 0.000 0.158 151 G C -2.369 172.363 174.900 -0.280 0.000 1.161 151 G CA -0.222 44.657 45.100 -0.368 0.000 1.025 151 G HN 0.405 8.710 8.290 0.025 0.000 0.619 152 Y N 1.579 121.588 120.300 -0.485 0.000 2.881 152 Y HA -0.297 nan 4.550 nan 0.000 0.335 152 Y C 0.540 176.358 175.900 -0.136 0.000 1.263 152 Y CA 0.508 58.443 58.100 -0.275 0.000 1.572 152 Y CB 0.259 38.564 38.460 -0.258 0.000 1.237 152 Y HN -0.020 7.922 8.280 -0.562 0.000 0.568 153 S N 7.424 122.574 115.700 -0.917 0.000 3.476 153 S HA -0.444 nan 4.470 nan 0.000 0.309 153 S C -0.346 174.093 174.600 -0.268 0.000 1.222 153 S CA 1.223 59.050 58.200 -0.621 0.000 0.922 153 S CB -0.565 62.283 63.200 -0.588 0.000 1.023 153 S HN 0.813 8.514 8.310 -1.014 0.000 0.591 154 D N -3.031 117.251 120.400 -0.196 0.000 2.945 154 D HA -0.359 nan 4.640 nan 0.000 0.225 154 D C -1.248 175.037 176.300 -0.025 0.000 1.158 154 D CA 1.845 55.795 54.000 -0.082 0.000 0.805 154 D CB -0.592 40.170 40.800 -0.063 0.000 1.098 154 D HN -0.192 7.989 8.370 -0.237 0.046 0.426 155 L N -3.465 117.748 121.223 -0.017 0.000 2.379 155 L HA 0.409 nan 4.340 nan 0.000 0.269 155 L C -0.688 176.250 176.870 0.114 0.000 1.084 155 L CA -0.816 54.058 54.840 0.056 0.000 0.802 155 L CB 1.947 44.054 42.059 0.080 0.000 1.175 155 L HN -0.686 7.469 8.230 -0.065 0.036 0.448 156 c N 1.052 119.739 118.600 0.145 0.000 2.366 156 c HA 0.544 nan 4.570 nan 0.000 0.345 156 c C 0.226 174.451 174.090 0.226 0.000 1.209 156 c CA -0.907 55.537 56.329 0.191 0.000 2.050 156 c CB 1.278 43.884 42.510 0.160 0.000 2.359 156 c HN 0.687 8.994 8.230 0.129 0.000 0.527 157 M N 2.754 122.518 119.600 0.273 0.000 2.238 157 M HA -0.097 nan 4.480 nan 0.000 0.350 157 M C -1.184 175.318 176.300 0.338 0.000 1.321 157 M CA 1.554 56.995 55.300 0.234 0.000 1.097 157 M CB 0.225 32.833 32.600 0.013 0.000 1.713 157 M HN 0.707 9.170 8.290 0.289 0.000 0.455 158 Q N 4.184 124.078 119.800 0.156 0.000 2.347 158 Q HA 0.636 nan 4.340 nan 0.000 0.271 158 Q C -2.231 173.701 176.000 -0.113 0.000 1.064 158 Q CA -1.467 54.355 55.803 0.032 0.000 0.800 158 Q CB 4.629 33.312 28.738 -0.091 0.000 1.304 158 Q HN 0.107 8.391 8.270 0.022 0.000 0.438 159 A N 5.151 127.889 122.820 -0.135 0.000 2.276 159 A HA 0.277 nan 4.320 nan 0.000 0.300 159 A C -1.444 175.970 177.584 -0.283 0.000 1.235 159 A CA -0.968 50.956 52.037 -0.188 0.000 0.867 159 A CB 0.542 19.350 19.000 -0.321 0.000 1.137 159 A HN 0.955 8.858 8.150 -0.219 0.116 0.527 160 Q N 7.164 126.749 119.800 -0.359 0.000 2.798 160 Q HA 0.172 nan 4.340 nan 0.000 0.250 160 Q C 0.175 176.106 176.000 -0.116 0.000 1.006 160 Q CA -0.825 54.826 55.803 -0.255 0.000 0.759 160 Q CB 0.987 29.496 28.738 -0.382 0.000 1.201 160 Q HN 0.042 8.069 8.270 -0.404 0.000 0.486 161 G N 6.683 115.438 108.800 -0.076 0.000 2.652 161 G HA2 -0.424 nan 3.960 nan 0.000 0.278 161 G HA3 -0.424 nan 3.960 nan 0.000 0.278 161 G C -0.372 174.510 174.900 -0.030 0.000 1.263 161 G CA 1.194 46.276 45.100 -0.030 0.000 0.966 161 G HN 0.401 8.633 8.290 -0.097 0.000 0.544 162 S N 4.742 120.442 115.700 0.000 0.000 2.593 162 S HA 0.195 nan 4.470 nan 0.000 0.236 162 S C -0.840 173.773 174.600 0.021 0.000 0.991 162 S CA -0.628 57.579 58.200 0.012 0.000 0.963 162 S CB 0.747 63.962 63.200 0.025 0.000 0.865 162 S HN 0.323 8.647 8.310 0.023 0.000 0.488 163 N N 1.435 120.133 118.700 -0.003 0.000 2.471 163 N HA 0.358 nan 4.740 nan 0.000 0.288 163 N C -2.124 173.277 175.510 -0.181 0.000 1.220 163 N CA -0.212 52.844 53.050 0.009 0.000 0.893 163 N CB 3.526 42.136 38.487 0.205 0.000 1.256 163 N HN -0.702 7.586 8.380 -0.034 0.072 0.534 164 V N -1.575 118.244 119.914 -0.159 0.000 2.817 164 V HA 0.609 nan 4.120 nan 0.000 0.303 164 V C -2.135 173.917 176.094 -0.070 0.000 1.151 164 V CA -0.433 61.704 62.300 -0.272 0.000 0.929 164 V CB 1.756 33.506 31.823 -0.121 0.000 1.030 164 V HN 0.335 8.553 8.190 0.046 0.000 0.427 165 W N 1.701 123.057 121.300 0.093 0.000 2.961 165 W HA 0.509 nan 4.660 nan 0.000 0.368 165 W C -1.929 174.667 176.519 0.128 0.000 1.213 165 W CA -1.979 55.421 57.345 0.092 0.000 1.173 165 W CB 1.457 30.958 29.460 0.068 0.000 1.487 165 W HN -0.318 7.412 8.180 -0.749 0.000 0.585 166 M N 1.028 120.906 119.600 0.463 0.000 2.211 166 M HA 0.421 nan 4.480 nan 0.000 0.356 166 M C -0.399 176.123 176.300 0.370 0.000 1.216 166 M CA -1.271 54.231 55.300 0.336 0.000 1.134 166 M CB -0.818 31.939 32.600 0.263 0.000 1.564 166 M HN 0.194 8.773 8.290 0.482 0.000 0.463 167 A N 3.794 126.769 122.820 0.258 0.000 2.583 167 A HA 0.339 nan 4.320 nan 0.000 0.289 167 A C -2.531 175.137 177.584 0.141 0.000 1.151 167 A CA -1.105 51.067 52.037 0.225 0.000 0.695 167 A CB 3.079 22.227 19.000 0.247 0.000 1.290 167 A HN 0.582 8.859 8.150 0.211 0.000 0.419 168 D N -0.903 119.563 120.400 0.110 0.000 2.458 168 D HA -0.062 nan 4.640 nan 0.000 0.243 168 D C -0.296 176.047 176.300 0.072 0.000 1.146 168 D CA 1.059 55.104 54.000 0.075 0.000 0.877 168 D CB 0.342 41.177 40.800 0.058 0.000 1.176 168 D HN 0.020 8.460 8.370 0.118 0.000 0.461 169 c N 2.387 121.026 118.600 0.065 0.000 2.648 169 c HA -0.082 nan 4.570 nan 0.000 0.415 169 c C -0.103 174.015 174.090 0.048 0.000 1.366 169 c CA 0.311 56.678 56.329 0.065 0.000 1.756 169 c CB -0.004 42.545 42.510 0.064 0.000 2.549 169 c HN 0.042 8.307 8.230 0.057 0.000 0.597 170 D N 4.572 124.997 120.400 0.042 0.000 2.476 170 D HA 0.111 nan 4.640 nan 0.000 0.251 170 D C 0.339 176.650 176.300 0.018 0.000 1.291 170 D CA -0.677 53.339 54.000 0.027 0.000 0.939 170 D CB 1.772 42.587 40.800 0.024 0.000 1.221 170 D HN -0.057 8.341 8.370 0.045 0.000 0.567 171 S N 5.434 121.146 115.700 0.019 0.000 2.407 171 S HA -0.392 nan 4.470 nan 0.000 0.235 171 S C 1.148 175.747 174.600 -0.002 0.000 1.036 171 S CA 2.734 60.942 58.200 0.013 0.000 1.013 171 S CB -0.008 63.202 63.200 0.017 0.000 0.820 171 S HN 0.480 8.804 8.310 0.022 0.000 0.476 172 N N 0.836 119.534 118.700 -0.003 0.000 2.188 172 N HA -0.088 nan 4.740 nan 0.000 0.184 172 N C -0.532 174.962 175.510 -0.027 0.000 1.018 172 N CA 1.668 54.710 53.050 -0.012 0.000 0.858 172 N CB 0.425 38.907 38.487 -0.007 0.000 0.989 172 N HN -0.379 8.174 8.380 0.003 -0.171 0.426 173 K N -0.098 120.285 120.400 -0.027 0.000 2.436 173 K HA -0.131 nan 4.320 nan 0.000 0.282 173 K C 0.463 177.012 176.600 -0.086 0.000 1.044 173 K CA 0.790 57.048 56.287 -0.049 0.000 1.028 173 K CB 0.236 32.713 32.500 -0.038 0.000 0.919 173 K HN -0.502 7.769 8.250 -0.014 -0.030 0.474 174 K N 5.417 125.754 120.400 -0.106 0.000 2.459 174 K HA -0.172 nan 4.320 nan 0.000 0.193 174 K C 0.675 177.134 176.600 -0.236 0.000 1.030 174 K CA 2.476 58.674 56.287 -0.148 0.000 1.026 174 K CB 0.091 32.518 32.500 -0.123 0.000 0.809 174 K HN 0.467 8.665 8.250 -0.088 0.000 0.504 175 E N -2.064 118.000 120.200 -0.225 0.000 2.476 175 E HA -0.036 nan 4.350 nan 0.000 0.191 175 E C 0.353 176.719 176.600 -0.391 0.000 1.064 175 E CA 1.504 57.714 56.400 -0.317 0.000 0.866 175 E CB -1.276 28.294 29.700 -0.217 0.000 0.952 175 E HN 0.299 8.504 8.360 -0.160 0.059 0.492 176 Q N -3.405 116.209 119.800 -0.310 0.000 2.171 176 Q HA 0.124 nan 4.340 nan 0.000 0.218 176 Q C -0.522 175.299 176.000 -0.298 0.000 0.822 176 Q CA -0.884 54.803 55.803 -0.193 0.000 0.987 176 Q CB 1.149 29.880 28.738 -0.013 0.000 1.144 176 Q HN -0.652 7.380 8.270 -0.250 0.088 0.494 177 Q N -0.367 119.137 119.800 -0.494 0.000 2.241 177 Q HA 0.219 nan 4.340 nan 0.000 0.254 177 Q C -1.227 174.366 176.000 -0.677 0.000 0.917 177 Q CA -0.320 55.254 55.803 -0.382 0.000 0.919 177 Q CB 2.172 30.761 28.738 -0.249 0.000 1.237 177 Q HN -0.771 7.129 8.270 -0.524 0.055 0.434 178 W N 1.321 122.548 121.300 -0.120 0.000 2.915 178 W HA 0.426 nan 4.660 nan 0.000 0.337 178 W C -1.931 174.522 176.519 -0.110 0.000 1.102 178 W CA -1.413 55.869 57.345 -0.106 0.000 1.224 178 W CB 3.831 33.225 29.460 -0.109 0.000 1.416 178 W HN 0.704 8.881 8.180 -0.004 0.000 0.503 179 A N 1.582 124.513 122.820 0.186 0.000 2.273 179 A HA 0.661 nan 4.320 nan 0.000 0.320 179 A C -1.692 176.073 177.584 0.300 0.000 1.358 179 A CA -1.428 50.721 52.037 0.185 0.000 0.910 179 A CB 0.725 19.901 19.000 0.293 0.000 1.159 179 A HN 1.299 9.465 8.150 0.225 0.119 0.526 180 L N 5.886 127.209 121.223 0.167 0.000 2.342 180 L HA 0.244 nan 4.340 nan 0.000 0.285 180 L C -1.012 176.017 176.870 0.265 0.000 1.095 180 L CA -0.626 54.331 54.840 0.196 0.000 0.843 180 L CB -1.536 40.556 42.059 0.056 0.000 1.201 180 L HN 0.395 8.535 8.230 0.030 0.107 0.445 181 Y N 4.788 125.125 120.300 0.063 0.000 2.295 181 Y HA -0.018 nan 4.550 nan 0.000 0.331 181 Y C 2.046 177.968 175.900 0.037 0.000 1.311 181 Y CA 0.876 58.999 58.100 0.040 0.000 1.430 181 Y CB 0.929 39.397 38.460 0.013 0.000 1.339 181 Y HN 0.337 8.889 8.280 0.455 0.000 0.552 182 T N -2.242 112.393 114.554 0.134 0.000 2.833 182 T HA -0.366 nan 4.350 nan 0.000 0.269 182 T C 0.216 174.946 174.700 0.050 0.000 1.054 182 T CA 2.850 64.995 62.100 0.075 0.000 1.135 182 T CB -0.431 68.463 68.868 0.042 0.000 0.869 182 T HN 0.637 8.920 8.240 0.071 0.000 0.466 183 D N 0.023 120.445 120.400 0.036 0.000 2.349 183 D HA -0.053 nan 4.640 nan 0.000 0.224 183 D C 0.885 177.178 176.300 -0.011 0.000 1.029 183 D CA -1.086 52.861 54.000 -0.088 0.000 0.879 183 D CB -0.989 39.722 40.800 -0.148 0.000 0.906 183 D HN -0.185 8.238 8.370 0.127 0.023 0.528 184 G N -2.101 106.753 108.800 0.091 0.000 2.141 184 G HA2 -0.364 nan 3.960 nan 0.000 0.231 184 G HA3 -0.364 nan 3.960 nan 0.000 0.231 184 G C -0.517 174.494 174.900 0.186 0.000 0.984 184 G CA 0.031 45.216 45.100 0.141 0.000 0.660 184 G HN -0.107 8.067 8.290 0.129 0.193 0.525 185 S N -0.931 114.863 115.700 0.157 0.000 2.672 185 S HA 0.363 nan 4.470 nan 0.000 0.276 185 S C -0.756 173.964 174.600 0.199 0.000 1.207 185 S CA -1.624 56.676 58.200 0.167 0.000 1.002 185 S CB 2.100 65.301 63.200 0.003 0.000 0.998 185 S HN -0.105 8.553 8.310 0.139 -0.265 0.542 186 I N 1.664 122.337 120.570 0.171 0.000 2.428 186 I HA 0.267 nan 4.170 nan 0.000 0.279 186 I C -1.172 175.030 176.117 0.141 0.000 1.040 186 I CA -0.931 60.436 61.300 0.112 0.000 1.171 186 I CB -0.134 37.798 38.000 -0.114 0.000 1.312 186 I HN 0.444 8.771 8.210 0.194 0.000 0.470 187 R N 6.710 127.311 120.500 0.168 0.000 2.486 187 R HA 0.556 nan 4.340 nan 0.000 0.286 187 R C -0.415 176.019 176.300 0.223 0.000 0.999 187 R CA -1.960 54.214 56.100 0.123 0.000 0.993 187 R CB 1.935 32.156 30.300 -0.131 0.000 1.084 187 R HN 0.730 9.111 8.270 0.184 0.000 0.487 188 S N 1.413 117.168 115.700 0.092 0.000 2.505 188 S HA 0.118 nan 4.470 nan 0.000 0.276 188 S C 1.133 175.611 174.600 -0.203 0.000 1.274 188 S CA 0.015 58.072 58.200 -0.237 0.000 1.053 188 S CB 0.314 63.344 63.200 -0.283 0.000 0.919 188 S HN -0.070 8.289 8.310 0.081 0.000 0.490 189 V N 4.535 124.282 119.914 -0.277 0.000 2.720 189 V HA -0.356 nan 4.120 nan 0.000 0.256 189 V C 0.834 176.833 176.094 -0.157 0.000 1.082 189 V CA 3.076 65.273 62.300 -0.172 0.000 1.101 189 V CB -0.671 31.038 31.823 -0.190 0.000 0.693 189 V HN -0.007 7.914 8.190 -0.448 0.000 0.479 190 Q N -3.422 116.254 119.800 -0.206 0.000 2.172 190 Q HA -0.165 nan 4.340 nan 0.000 0.200 190 Q C 0.122 176.056 176.000 -0.110 0.000 0.964 190 Q CA 1.550 57.259 55.803 -0.156 0.000 0.855 190 Q CB 0.674 29.304 28.738 -0.180 0.000 0.918 190 Q HN 0.227 8.277 8.270 -0.291 0.046 0.444 191 N N -1.367 117.268 118.700 -0.108 0.000 2.664 191 N HA 0.188 nan 4.740 nan 0.000 0.268 191 N C -0.291 175.174 175.510 -0.075 0.000 1.222 191 N CA 0.132 53.136 53.050 -0.078 0.000 0.805 191 N CB 1.852 40.296 38.487 -0.072 0.000 1.399 191 N HN -0.608 7.598 8.380 -0.132 0.095 0.547 192 T N 1.008 115.527 114.554 -0.058 0.000 3.228 192 T HA -0.076 nan 4.350 nan 0.000 0.261 192 T C 0.777 175.404 174.700 -0.121 0.000 1.171 192 T CA 1.361 63.420 62.100 -0.068 0.000 1.056 192 T CB -1.063 67.815 68.868 0.017 0.000 0.938 192 T HN 0.591 8.804 8.240 -0.044 0.000 0.539 193 N N 1.023 119.665 118.700 -0.097 0.000 2.398 193 N HA 0.035 nan 4.740 nan 0.000 0.188 193 N C -0.947 174.497 175.510 -0.110 0.000 1.122 193 N CA 1.543 54.528 53.050 -0.108 0.000 0.866 193 N CB 0.763 39.200 38.487 -0.083 0.000 0.970 193 N HN -0.156 8.373 8.380 -0.078 -0.195 0.462 194 N N -0.192 118.454 118.700 -0.090 0.000 2.405 194 N HA 0.471 nan 4.740 nan 0.000 0.299 194 N C -2.142 173.345 175.510 -0.038 0.000 1.075 194 N CA -0.543 52.472 53.050 -0.058 0.000 0.884 194 N CB 2.409 40.879 38.487 -0.029 0.000 1.194 194 N HN -0.424 7.838 8.380 -0.087 0.066 0.491 195 c N 1.052 119.641 118.600 -0.020 0.000 2.626 195 c HA 0.619 nan 4.570 nan 0.000 0.310 195 c C -0.499 173.623 174.090 0.053 0.000 1.191 195 c CA -1.024 55.312 56.329 0.012 0.000 1.517 195 c CB 3.391 45.889 42.510 -0.021 0.000 2.102 195 c HN 0.907 9.122 8.230 -0.025 0.000 0.479 196 L N 4.155 125.395 121.223 0.028 0.000 2.513 196 L HA 0.156 nan 4.340 nan 0.000 0.272 196 L C -0.848 176.103 176.870 0.135 0.000 1.187 196 L CA 1.193 55.987 54.840 -0.077 0.000 0.895 196 L CB -0.186 41.615 42.059 -0.429 0.000 1.147 196 L HN 0.442 8.685 8.230 0.021 0.000 0.483 197 T N 5.457 120.096 114.554 0.140 0.000 2.906 197 T HA 0.583 nan 4.350 nan 0.000 0.295 197 T C -1.731 173.119 174.700 0.250 0.000 1.061 197 T CA -0.992 61.272 62.100 0.274 0.000 1.000 197 T CB 3.537 72.524 68.868 0.200 0.000 1.103 197 T HN 1.175 9.342 8.240 0.052 0.105 0.486 198 S N 1.453 117.339 115.700 0.309 0.000 2.442 198 S HA 0.610 nan 4.470 nan 0.000 0.297 198 S C 0.918 175.577 174.600 0.099 0.000 1.131 198 S CA -1.897 56.436 58.200 0.221 0.000 1.092 198 S CB 1.449 64.831 63.200 0.305 0.000 0.998 198 S HN 0.012 8.527 8.310 0.342 0.000 0.478 199 K N 3.663 124.101 120.400 0.062 0.000 2.044 199 K HA -0.325 nan 4.320 nan 0.000 0.210 199 K C -0.113 176.437 176.600 -0.083 0.000 1.049 199 K CA 2.661 58.954 56.287 0.010 0.000 0.927 199 K CB 0.071 32.583 32.500 0.020 0.000 0.713 199 K HN 0.676 8.972 8.250 0.076 0.000 0.443 200 D N -3.679 116.676 120.400 -0.075 0.000 2.801 200 D HA 0.221 nan 4.640 nan 0.000 0.277 200 D C -0.781 175.451 176.300 -0.113 0.000 1.125 200 D CA -1.205 52.694 54.000 -0.168 0.000 1.102 200 D CB 3.554 44.319 40.800 -0.058 0.000 1.400 200 D HN -0.297 8.073 8.370 -0.000 0.000 0.601 201 H N -2.617 116.476 119.070 0.037 0.000 2.672 201 H HA 0.173 nan 4.556 nan 0.000 0.277 201 H C -0.662 174.706 175.328 0.068 0.000 1.074 201 H CA -0.628 55.459 56.048 0.065 0.000 1.173 201 H CB 0.807 30.624 29.762 0.091 0.000 1.558 201 H HN 0.243 8.523 8.280 -0.000 0.000 0.539 202 K N 1.138 121.635 120.400 0.162 0.000 2.118 202 K HA 0.132 nan 4.320 nan 0.000 0.264 202 K C -0.528 176.156 176.600 0.140 0.000 1.000 202 K CA -1.133 55.229 56.287 0.125 0.000 0.929 202 K CB 1.567 34.120 32.500 0.088 0.000 1.021 202 K HN -0.727 7.528 8.250 0.119 0.066 0.463 203 Q N 3.111 122.997 119.800 0.143 0.000 2.361 203 Q HA -0.224 nan 4.340 nan 0.000 0.276 203 Q C 0.704 176.820 176.000 0.194 0.000 1.022 203 Q CA 1.936 57.862 55.803 0.205 0.000 0.898 203 Q CB 0.065 28.927 28.738 0.206 0.000 1.246 203 Q HN 0.370 8.711 8.270 0.118 0.000 0.410 204 G N 6.417 115.347 108.800 0.217 0.000 2.268 204 G HA2 -0.391 nan 3.960 nan 0.000 0.240 204 G HA3 -0.391 nan 3.960 nan 0.000 0.240 204 G C -0.334 174.622 174.900 0.094 0.000 1.010 204 G CA -0.126 45.047 45.100 0.123 0.000 0.618 204 G HN 0.904 9.370 8.290 0.293 0.000 0.516 205 S N 2.996 118.764 115.700 0.113 0.000 2.575 205 S HA -0.133 nan 4.470 nan 0.000 0.295 205 S C -0.207 174.446 174.600 0.087 0.000 1.267 205 S CA 1.714 59.969 58.200 0.092 0.000 1.074 205 S CB 0.829 64.093 63.200 0.106 0.000 0.829 205 S HN -0.415 7.783 8.310 0.137 0.194 0.497 206 T N 2.041 116.633 114.554 0.064 0.000 2.851 206 T HA 0.394 nan 4.350 nan 0.000 0.298 206 T C -0.368 174.367 174.700 0.058 0.000 0.977 206 T CA -1.503 60.630 62.100 0.056 0.000 1.126 206 T CB 0.439 69.337 68.868 0.051 0.000 0.916 206 T HN 0.148 8.420 8.240 0.055 0.000 0.529 207 I N 2.685 123.275 120.570 0.033 0.000 2.392 207 I HA 1.042 nan 4.170 nan 0.000 0.295 207 I C -1.972 174.134 176.117 -0.017 0.000 0.985 207 I CA -1.013 60.292 61.300 0.008 0.000 1.221 207 I CB 1.597 39.535 38.000 -0.103 0.000 1.366 207 I HN 0.156 8.376 8.210 0.017 0.000 0.467 208 L N 1.454 122.678 121.223 0.002 0.000 2.598 208 L HA 0.801 nan 4.340 nan 0.000 0.246 208 L C -2.480 174.398 176.870 0.014 0.000 1.124 208 L CA -2.201 52.641 54.840 0.004 0.000 1.019 208 L CB 1.226 43.310 42.059 0.041 0.000 1.583 208 L HN 0.774 8.922 8.230 0.033 0.102 0.386 209 L N -0.907 120.335 121.223 0.032 0.000 2.295 209 L HA 0.612 nan 4.340 nan 0.000 0.285 209 L C -0.593 176.298 176.870 0.036 0.000 1.035 209 L CA 0.219 55.084 54.840 0.041 0.000 0.806 209 L CB 1.463 43.554 42.059 0.052 0.000 1.214 209 L HN -0.346 7.903 8.230 0.032 0.000 0.426 210 M N 2.108 121.725 119.600 0.029 0.000 2.664 210 M HA 0.306 nan 4.480 nan 0.000 0.279 210 M C -1.021 175.251 176.300 -0.047 0.000 1.275 210 M CA -1.314 53.992 55.300 0.011 0.000 0.829 210 M CB 5.061 37.695 32.600 0.056 0.000 1.727 210 M HN 0.502 8.810 8.290 0.029 0.000 0.459 211 G N -0.571 108.176 108.800 -0.088 0.000 2.432 211 G HA2 0.045 nan 3.960 nan 0.000 0.239 211 G HA3 0.045 nan 3.960 nan 0.000 0.239 211 G C 0.406 175.175 174.900 -0.218 0.000 1.291 211 G CA 0.328 45.344 45.100 -0.139 0.000 0.863 211 G HN 0.244 8.492 8.290 -0.070 0.000 0.560 212 c N 2.968 121.444 118.600 -0.206 0.000 2.576 212 c HA 0.042 nan 4.570 nan 0.000 0.267 212 c C 1.854 175.768 174.090 -0.292 0.000 1.364 212 c CA 0.214 56.396 56.329 -0.246 0.000 1.723 212 c CB -1.759 40.617 42.510 -0.223 0.000 1.778 212 c HN 0.335 8.462 8.230 -0.171 0.000 0.572 213 S N 2.720 118.248 115.700 -0.286 0.000 2.387 213 S HA -0.473 nan 4.470 nan 0.000 0.230 213 S C 1.189 175.594 174.600 -0.325 0.000 1.035 213 S CA 3.222 61.266 58.200 -0.260 0.000 1.014 213 S CB -0.414 62.668 63.200 -0.197 0.000 0.836 213 S HN 0.419 8.493 8.310 -0.262 0.079 0.466 214 N N 0.202 118.568 118.700 -0.556 0.000 2.416 214 N HA -0.064 nan 4.740 nan 0.000 0.177 214 N C 0.950 176.107 175.510 -0.588 0.000 1.036 214 N CA 0.134 52.769 53.050 -0.691 0.000 0.901 214 N CB -0.290 37.359 38.487 -1.398 0.000 0.976 214 N HN -0.457 7.500 8.380 -0.660 0.027 0.444 215 G N -0.778 107.712 108.800 -0.516 0.000 2.323 215 G HA2 -0.449 nan 3.960 nan 0.000 0.292 215 G HA3 -0.449 nan 3.960 nan 0.000 0.292 215 G C -0.426 174.396 174.900 -0.129 0.000 1.040 215 G CA 0.281 45.215 45.100 -0.278 0.000 0.942 215 G HN -0.445 7.579 8.290 -0.553 -0.066 0.506 216 W N -0.850 120.393 121.300 -0.094 0.000 1.992 216 W HA -0.010 nan 4.660 nan 0.000 0.360 216 W C 0.686 177.106 176.519 -0.164 0.000 1.369 216 W CA -1.169 56.106 57.345 -0.118 0.000 1.403 216 W CB -0.498 28.903 29.460 -0.097 0.000 1.215 216 W HN -0.564 7.600 8.180 -0.394 -0.220 0.643 217 A N 1.074 123.913 122.820 0.032 0.000 1.877 217 A HA -0.322 nan 4.320 nan 0.000 0.216 217 A C 1.431 178.905 177.584 -0.184 0.000 1.186 217 A CA 3.031 54.958 52.037 -0.183 0.000 0.620 217 A CB -0.478 18.169 19.000 -0.589 0.000 0.822 217 A HN 0.406 8.569 8.150 0.022 0.000 0.443 218 S N -4.020 111.679 115.700 -0.002 0.000 2.641 218 S HA -0.267 nan 4.470 nan 0.000 0.239 218 S C 0.692 175.281 174.600 -0.019 0.000 0.972 218 S CA 1.577 59.772 58.200 -0.009 0.000 0.954 218 S CB -1.342 61.956 63.200 0.163 0.000 0.767 218 S HN 0.135 8.520 8.310 0.125 0.000 0.539 219 Q N -1.854 117.892 119.800 -0.091 0.000 2.118 219 Q HA 0.108 nan 4.340 nan 0.000 0.219 219 Q C -0.978 174.938 176.000 -0.140 0.000 0.794 219 Q CA -1.036 54.782 55.803 0.025 0.000 1.035 219 Q CB 1.505 30.263 28.738 0.033 0.000 1.177 219 Q HN -0.604 7.489 8.270 -0.112 0.109 0.478 220 R N 1.004 121.215 120.500 -0.482 0.000 2.494 220 R HA 0.210 nan 4.340 nan 0.000 0.305 220 R C -1.964 173.887 176.300 -0.748 0.000 0.959 220 R CA -0.353 55.529 56.100 -0.364 0.000 0.864 220 R CB 2.297 32.470 30.300 -0.211 0.000 1.159 220 R HN -0.354 7.472 8.270 -0.650 0.054 0.446 221 W N 3.575 124.867 121.300 -0.012 0.000 2.936 221 W HA 0.424 nan 4.660 nan 0.000 0.338 221 W C -1.322 175.218 176.519 0.036 0.000 1.121 221 W CA -0.966 56.347 57.345 -0.054 0.000 1.209 221 W CB 2.920 32.296 29.460 -0.140 0.000 1.420 221 W HN 0.479 8.596 8.180 0.096 0.121 0.516 222 V N 2.406 122.453 119.914 0.222 0.000 2.487 222 V HA 0.445 nan 4.120 nan 0.000 0.298 222 V C -1.952 174.264 176.094 0.204 0.000 1.028 222 V CA -1.776 60.675 62.300 0.252 0.000 0.860 222 V CB 3.209 35.159 31.823 0.211 0.000 0.991 222 V HN 0.679 8.985 8.190 0.193 0.000 0.427 223 F N 8.717 128.752 119.950 0.141 0.000 2.405 223 F HA 0.263 nan 4.527 nan 0.000 0.358 223 F C -0.202 175.651 175.800 0.088 0.000 1.151 223 F CA -0.397 57.672 58.000 0.114 0.000 1.161 223 F CB -0.476 38.588 39.000 0.107 0.000 1.245 223 F HN 0.310 8.988 8.300 0.629 0.000 0.545 224 K N 3.700 124.195 120.400 0.158 0.000 2.126 224 K HA 0.079 nan 4.320 nan 0.000 0.257 224 K C 1.231 177.884 176.600 0.088 0.000 1.007 224 K CA -0.624 55.700 56.287 0.061 0.000 0.928 224 K CB 0.786 33.226 32.500 -0.101 0.000 1.013 224 K HN 0.152 8.461 8.250 0.097 0.000 0.473 225 N N 0.961 119.694 118.700 0.056 0.000 2.453 225 N HA -0.227 nan 4.740 nan 0.000 0.183 225 N C 0.293 175.846 175.510 0.071 0.000 1.041 225 N CA 2.619 55.713 53.050 0.073 0.000 0.900 225 N CB -0.193 38.326 38.487 0.052 0.000 0.961 225 N HN 0.463 8.860 8.380 0.027 0.000 0.443 226 D N -4.068 116.352 120.400 0.033 0.000 2.363 226 D HA -0.067 nan 4.640 nan 0.000 0.220 226 D C 1.042 177.414 176.300 0.120 0.000 0.994 226 D CA -0.333 53.706 54.000 0.066 0.000 0.890 226 D CB -0.906 39.911 40.800 0.028 0.000 0.906 226 D HN -0.201 8.118 8.370 -0.018 0.040 0.530 227 G N -1.537 107.339 108.800 0.128 0.000 2.218 227 G HA2 -0.353 nan 3.960 nan 0.000 0.216 227 G HA3 -0.353 nan 3.960 nan 0.000 0.216 227 G C -0.395 174.652 174.900 0.245 0.000 0.994 227 G CA -0.054 45.167 45.100 0.202 0.000 0.637 227 G HN -0.148 8.033 8.290 0.110 0.175 0.505 228 S N 0.742 116.516 115.700 0.122 0.000 2.617 228 S HA 0.300 nan 4.470 nan 0.000 0.269 228 S C -0.776 173.834 174.600 0.017 0.000 1.292 228 S CA -0.637 57.647 58.200 0.139 0.000 1.010 228 S CB 1.513 64.678 63.200 -0.059 0.000 0.944 228 S HN -0.106 8.515 8.310 0.004 -0.308 0.536 229 I N 1.444 121.970 120.570 -0.073 0.000 2.371 229 I HA 0.401 nan 4.170 nan 0.000 0.282 229 I C -1.869 174.280 176.117 0.053 0.000 1.031 229 I CA -0.650 60.429 61.300 -0.368 0.000 1.180 229 I CB 0.507 37.987 38.000 -0.867 0.000 1.336 229 I HN 0.422 8.671 8.210 0.065 0.000 0.467 230 Y N 9.576 129.867 120.300 -0.015 0.000 2.334 230 Y HA 0.356 nan 4.550 nan 0.000 0.328 230 Y C -2.124 173.812 175.900 0.060 0.000 1.130 230 Y CA -2.045 56.082 58.100 0.044 0.000 1.163 230 Y CB 2.773 41.197 38.460 -0.059 0.000 1.207 230 Y HN 1.072 9.348 8.280 0.157 0.098 0.471 231 S N 5.423 120.781 115.700 -0.570 0.000 2.423 231 S HA 0.258 nan 4.470 nan 0.000 0.317 231 S C 0.199 174.173 174.600 -1.043 0.000 1.065 231 S CA -2.319 55.440 58.200 -0.734 0.000 1.111 231 S CB 0.302 63.202 63.200 -0.502 0.000 0.968 231 S HN 0.751 8.659 8.310 -0.496 0.104 0.474 232 L N 8.888 129.613 121.223 -0.829 0.000 2.042 232 L HA -0.298 nan 4.340 nan 0.000 0.210 232 L C 0.521 177.063 176.870 -0.546 0.000 1.076 232 L CA 2.147 56.523 54.840 -0.773 0.000 0.749 232 L CB -0.672 40.942 42.059 -0.742 0.000 0.893 232 L HN 0.632 8.482 8.230 -0.632 0.000 0.432 233 Y N -2.168 117.882 120.300 -0.416 0.000 2.092 233 Y HA -0.285 nan 4.550 nan 0.000 0.282 233 Y C 0.151 175.901 175.900 -0.251 0.000 1.126 233 Y CA 1.786 59.761 58.100 -0.207 0.000 1.111 233 Y CB 0.712 39.051 38.460 -0.201 0.000 0.987 233 Y HN -0.444 7.714 8.280 -0.202 0.000 0.489 234 D N -1.301 119.009 120.400 -0.151 0.000 2.264 234 D HA 0.024 nan 4.640 nan 0.000 0.250 234 D C -0.422 175.755 176.300 -0.204 0.000 1.113 234 D CA 0.157 54.054 54.000 -0.171 0.000 0.871 234 D CB 0.656 41.430 40.800 -0.044 0.000 1.167 234 D HN -0.703 7.615 8.370 -0.086 0.000 0.447 235 D N 4.965 125.285 120.400 -0.134 0.000 2.885 235 D HA 0.007 nan 4.640 nan 0.000 0.234 235 D C -1.505 174.842 176.300 0.078 0.000 1.129 235 D CA -0.533 53.446 54.000 -0.036 0.000 0.991 235 D CB -0.918 39.899 40.800 0.029 0.000 1.137 235 D HN 0.329 8.628 8.370 -0.118 0.000 0.459 236 M N -2.320 117.277 119.600 -0.004 0.000 2.631 236 M HA 0.638 nan 4.480 nan 0.000 0.288 236 M C -2.000 174.423 176.300 0.205 0.000 1.260 236 M CA -1.057 54.325 55.300 0.137 0.000 0.842 236 M CB 5.450 38.130 32.600 0.134 0.000 1.743 236 M HN -0.299 7.813 8.290 -0.193 0.062 0.461 237 V N -5.869 114.232 119.914 0.313 0.000 3.113 237 V HA 0.865 nan 4.120 nan 0.000 0.316 237 V C -1.510 174.768 176.094 0.306 0.000 1.125 237 V CA -3.524 58.980 62.300 0.340 0.000 1.026 237 V CB 3.229 35.270 31.823 0.363 0.000 1.080 237 V HN 0.852 9.123 8.190 0.313 0.107 0.444 238 M N -0.135 119.562 119.600 0.161 0.000 2.228 238 M HA 0.076 nan 4.480 nan 0.000 0.351 238 M C -0.873 175.636 176.300 0.349 0.000 1.233 238 M CA 1.612 56.938 55.300 0.044 0.000 1.129 238 M CB 0.770 33.095 32.600 -0.459 0.000 1.604 238 M HN -0.088 8.255 8.290 0.090 0.000 0.457 239 D N 3.923 124.498 120.400 0.291 0.000 2.696 239 D HA 0.439 nan 4.640 nan 0.000 0.251 239 D C -1.725 174.663 176.300 0.147 0.000 1.188 239 D CA -0.529 53.625 54.000 0.256 0.000 0.876 239 D CB 3.385 44.268 40.800 0.138 0.000 1.334 239 D HN 0.483 8.959 8.370 0.175 0.000 0.540 240 V N 5.944 125.924 119.914 0.110 0.000 2.415 240 V HA -0.046 nan 4.120 nan 0.000 0.267 240 V C -0.669 175.314 176.094 -0.184 0.000 1.042 240 V CA -0.123 62.181 62.300 0.006 0.000 1.000 240 V CB -0.140 31.631 31.823 -0.087 0.000 1.015 240 V HN 0.540 8.791 8.190 0.101 0.000 0.478 241 K N 9.042 129.351 120.400 -0.151 0.000 2.473 241 K HA -0.298 nan 4.320 nan 0.000 0.277 241 K C 1.338 177.773 176.600 -0.275 0.000 1.052 241 K CA 1.482 57.626 56.287 -0.238 0.000 1.114 241 K CB 0.333 32.746 32.500 -0.146 0.000 0.869 241 K HN -0.211 8.005 8.250 -0.057 0.000 0.481 242 G N 6.173 114.753 108.800 -0.368 0.000 2.379 242 G HA2 -0.380 nan 3.960 nan 0.000 0.297 242 G HA3 -0.380 nan 3.960 nan 0.000 0.297 242 G C -0.241 174.477 174.900 -0.303 0.000 1.004 242 G CA 0.675 45.592 45.100 -0.304 0.000 0.921 242 G HN 1.070 9.066 8.290 -0.491 0.000 0.511 243 S N -3.361 112.064 115.700 -0.458 0.000 3.420 243 S HA -0.530 nan 4.470 nan 0.000 0.367 243 S C -1.719 172.635 174.600 -0.410 0.000 1.063 243 S CA 1.544 59.289 58.200 -0.758 0.000 1.073 243 S CB -0.483 62.351 63.200 -0.611 0.000 0.905 243 S HN -0.294 7.711 8.310 -0.482 0.016 0.485 244 D N -0.212 120.053 120.400 -0.225 0.000 2.438 244 D HA 0.459 nan 4.640 nan 0.000 0.257 244 D C -1.462 174.839 176.300 0.002 0.000 1.148 244 D CA -3.172 50.795 54.000 -0.055 0.000 0.902 244 D CB 0.969 41.729 40.800 -0.068 0.000 1.062 244 D HN -0.335 7.740 8.370 -0.258 0.140 0.518 245 P HA -0.139 nan 4.420 nan 0.000 0.219 245 P C 0.825 178.156 177.300 0.051 0.000 1.146 245 P CA 1.787 64.959 63.100 0.121 0.000 0.808 245 P CB 0.269 32.070 31.700 0.168 0.000 0.779 246 S N -0.978 114.729 115.700 0.012 0.000 2.469 246 S HA -0.248 nan 4.470 nan 0.000 0.238 246 S C 1.621 176.173 174.600 -0.080 0.000 0.998 246 S CA 3.067 61.242 58.200 -0.041 0.000 0.957 246 S CB -0.450 62.729 63.200 -0.034 0.000 0.764 246 S HN -0.369 8.104 8.310 0.027 -0.147 0.514 247 L N -1.127 120.063 121.223 -0.055 0.000 2.552 247 L HA -0.119 nan 4.340 nan 0.000 0.227 247 L C 0.062 176.891 176.870 -0.069 0.000 1.146 247 L CA 0.391 55.193 54.840 -0.064 0.000 0.858 247 L CB -0.085 41.944 42.059 -0.050 0.000 0.969 247 L HN -0.545 7.617 8.230 -0.031 0.049 0.451 248 K N -4.254 116.105 120.400 -0.067 0.000 3.156 248 K HA -0.440 nan 4.320 nan 0.000 0.266 248 K C -1.673 175.040 176.600 0.189 0.000 0.966 248 K CA 1.195 57.469 56.287 -0.020 0.000 0.719 248 K CB -2.535 29.643 32.500 -0.537 0.000 1.333 248 K HN -0.479 7.563 8.250 -0.051 0.177 0.468 249 Q N -3.690 116.201 119.800 0.151 0.000 2.315 249 Q HA 0.282 nan 4.340 nan 0.000 0.273 249 Q C -1.746 174.318 176.000 0.108 0.000 1.053 249 Q CA -0.982 54.899 55.803 0.129 0.000 0.817 249 Q CB 4.304 33.073 28.738 0.052 0.000 1.326 249 Q HN -0.340 8.000 8.270 0.115 0.000 0.423 250 I N 3.216 123.844 120.570 0.096 0.000 2.382 250 I HA 0.692 nan 4.170 nan 0.000 0.286 250 I C -1.377 174.757 176.117 0.028 0.000 1.002 250 I CA -0.800 60.544 61.300 0.072 0.000 1.135 250 I CB 1.025 39.042 38.000 0.028 0.000 1.288 250 I HN 0.661 8.928 8.210 0.096 0.000 0.448 251 I N 2.697 123.288 120.570 0.035 0.000 3.217 251 I HA 0.999 nan 4.170 nan 0.000 0.308 251 I C -2.331 173.855 176.117 0.116 0.000 1.091 251 I CA -2.990 58.341 61.300 0.052 0.000 1.013 251 I CB 3.482 41.494 38.000 0.021 0.000 1.250 251 I HN 0.799 9.030 8.210 0.034 0.000 0.496 252 L N -0.519 120.809 121.223 0.174 0.000 2.292 252 L HA 0.572 nan 4.340 nan 0.000 0.284 252 L C -2.462 174.637 176.870 0.382 0.000 1.065 252 L CA -0.457 54.539 54.840 0.261 0.000 0.806 252 L CB 1.939 44.147 42.059 0.248 0.000 1.175 252 L HN 0.209 8.430 8.230 0.151 0.099 0.431 253 W N 7.130 128.508 121.300 0.131 0.000 3.363 253 W HA 0.442 nan 4.660 nan 0.000 0.306 253 W C -2.763 173.842 176.519 0.144 0.000 1.253 253 W CA -1.679 55.735 57.345 0.116 0.000 1.195 253 W CB 3.458 32.977 29.460 0.099 0.000 1.366 253 W HN 0.904 9.338 8.180 0.424 0.000 0.551 254 P HA -0.017 nan 4.420 nan 0.000 0.272 254 P C -2.029 175.180 177.300 -0.151 0.000 1.223 254 P CA -0.087 62.907 63.100 -0.177 0.000 0.784 254 P CB 0.852 32.373 31.700 -0.298 0.000 0.923 255 Y N 2.241 122.489 120.300 -0.086 0.000 2.605 255 Y HA -0.221 nan 4.550 nan 0.000 0.336 255 Y C 0.236 176.066 175.900 -0.116 0.000 1.111 255 Y CA 0.708 58.784 58.100 -0.039 0.000 1.422 255 Y CB 0.027 38.486 38.460 -0.001 0.000 1.193 255 Y HN 0.215 8.613 8.280 0.198 0.000 0.526 256 T N 1.528 115.805 114.554 -0.463 0.000 3.040 256 T HA 0.138 nan 4.350 nan 0.000 0.266 256 T C 0.151 174.491 174.700 -0.600 0.000 1.005 256 T CA -1.813 60.005 62.100 -0.471 0.000 0.906 256 T CB 0.967 69.657 68.868 -0.296 0.000 1.082 256 T HN -0.394 7.938 8.240 -0.224 -0.226 0.531 257 G N 0.949 109.163 108.800 -0.976 0.000 2.162 257 G HA2 -0.424 nan 3.960 nan 0.000 0.260 257 G HA3 -0.424 nan 3.960 nan 0.000 0.260 257 G C 0.067 174.884 174.900 -0.138 0.000 0.976 257 G CA 0.386 45.106 45.100 -0.632 0.000 0.655 257 G HN 0.103 7.678 8.290 -1.111 0.048 0.533 258 K N 0.773 121.141 120.400 -0.053 0.000 2.230 258 K HA 0.101 nan 4.320 nan 0.000 0.253 258 K C -0.702 175.930 176.600 0.052 0.000 1.008 258 K CA -1.591 54.712 56.287 0.027 0.000 0.910 258 K CB -0.576 31.974 32.500 0.082 0.000 0.994 258 K HN -0.937 7.207 8.250 -0.067 0.066 0.495 259 P HA -0.128 nan 4.420 nan 0.000 0.222 259 P C 0.206 177.557 177.300 0.085 0.000 1.147 259 P CA 2.455 65.612 63.100 0.095 0.000 0.790 259 P CB 0.041 31.844 31.700 0.171 0.000 0.780 260 N N -3.545 115.127 118.700 -0.046 0.000 2.461 260 N HA -0.174 nan 4.740 nan 0.000 0.188 260 N C 0.305 175.739 175.510 -0.127 0.000 1.134 260 N CA 1.394 54.300 53.050 -0.240 0.000 0.878 260 N CB -1.483 36.738 38.487 -0.445 0.000 0.972 260 N HN 0.607 8.909 8.380 -0.050 0.048 0.456 261 Q N -2.546 117.255 119.800 0.002 0.000 2.189 261 Q HA 0.157 nan 4.340 nan 0.000 0.223 261 Q C -0.880 175.205 176.000 0.142 0.000 0.828 261 Q CA -0.675 55.248 55.803 0.200 0.000 0.967 261 Q CB 1.867 30.832 28.738 0.378 0.000 1.139 261 Q HN -0.498 7.602 8.270 0.025 0.184 0.497 262 I N 0.421 120.923 120.570 -0.113 0.000 2.385 262 I HA 0.057 nan 4.170 nan 0.000 0.294 262 I C -1.337 174.591 176.117 -0.315 0.000 0.988 262 I CA -1.869 59.410 61.300 -0.036 0.000 1.265 262 I CB 0.479 38.498 38.000 0.032 0.000 1.388 262 I HN -0.767 7.339 8.210 -0.174 0.000 0.480 263 W N 4.641 126.008 121.300 0.111 0.000 2.975 263 W HA 0.474 nan 4.660 nan 0.000 0.342 263 W C -1.527 175.087 176.519 0.159 0.000 1.168 263 W CA -1.655 55.757 57.345 0.111 0.000 1.141 263 W CB 2.686 32.184 29.460 0.062 0.000 1.445 263 W HN 0.132 8.409 8.180 0.354 0.116 0.560 264 L N 0.567 122.030 121.223 0.399 0.000 2.455 264 L HA 0.470 nan 4.340 nan 0.000 0.264 264 L C -1.851 175.194 176.870 0.291 0.000 0.968 264 L CA -0.666 54.361 54.840 0.313 0.000 0.827 264 L CB 4.606 46.797 42.059 0.220 0.000 1.317 264 L HN 0.397 8.885 8.230 0.429 0.000 0.407 265 T N 1.085 115.792 114.554 0.255 0.000 2.729 265 T HA 0.252 nan 4.350 nan 0.000 0.296 265 T C 0.330 175.196 174.700 0.275 0.000 0.928 265 T CA -0.878 61.312 62.100 0.150 0.000 1.045 265 T CB -0.578 68.301 68.868 0.018 0.000 0.902 265 T HN 0.284 8.687 8.240 0.272 0.000 0.500 266 L N 4.782 126.141 121.223 0.228 0.000 2.627 266 L HA 0.105 nan 4.340 nan 0.000 0.232 266 L C -0.029 177.102 176.870 0.436 0.000 1.150 266 L CA 0.230 55.254 54.840 0.306 0.000 0.917 266 L CB -0.250 41.921 42.059 0.185 0.000 1.104 266 L HN 0.339 8.654 8.230 0.142 0.000 0.445 267 F N 0.000 120.027 119.950 0.129 0.000 2.286 267 F HA 0.000 nan 4.527 nan 0.000 0.279 267 F CA 0.000 58.109 58.000 0.182 0.000 1.383 267 F CB 0.000 39.131 39.000 0.218 0.000 1.145 267 F HN 0.000 8.300 8.300 0.117 0.070 0.574