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 1zix_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQDIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIHYARHQ PYSNGKVGLV GYSLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS DYVASAAALA NERTLDFLAP LQS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 0.758 122.001 121.223 0.034 0.000 2.327 2 L HA 0.756 5.098 4.340 0.003 0.000 0.258 2 L C 0.053 176.941 176.870 0.029 0.000 1.024 2 L CA -0.932 53.930 54.840 0.036 0.000 0.825 2 L CB 2.535 44.623 42.059 0.048 0.000 1.386 2 L HN 0.851 nan 8.230 nan 0.000 0.417 3 T N 0.689 115.261 114.554 0.030 0.000 2.761 3 T HA 0.166 4.518 4.350 0.003 0.000 0.296 3 T C -0.222 174.494 174.700 0.028 0.000 0.934 3 T CA -0.397 61.721 62.100 0.030 0.000 1.091 3 T CB 0.229 69.122 68.868 0.041 0.000 0.896 3 T HN 0.402 nan 8.240 nan 0.000 0.515 4 E N 1.562 121.777 120.200 0.024 0.000 2.452 4 E HA 0.304 4.656 4.350 0.003 0.000 0.261 4 E C 1.397 178.010 176.600 0.021 0.000 0.987 4 E CA 0.692 57.105 56.400 0.021 0.000 0.926 4 E CB 0.193 29.904 29.700 0.018 0.000 0.934 4 E HN 0.922 nan 8.360 nan 0.000 0.452 5 G N 2.813 111.621 108.800 0.014 0.000 2.225 5 G HA2 -0.251 3.711 3.960 0.003 0.000 0.254 5 G HA3 -0.251 3.711 3.960 0.003 0.000 0.254 5 G C 0.280 175.184 174.900 0.008 0.000 0.988 5 G CA -0.237 44.870 45.100 0.011 0.000 0.625 5 G HN 0.441 nan 8.290 nan 0.000 0.527 6 I N 1.549 122.122 120.570 0.006 0.000 2.441 6 I HA 0.585 4.757 4.170 0.003 0.000 0.287 6 I C 0.412 176.469 176.117 -0.099 0.000 1.049 6 I CA 0.161 61.450 61.300 -0.018 0.000 1.381 6 I CB 1.194 39.189 38.000 -0.008 0.000 1.409 6 I HN 0.136 nan 8.210 nan 0.000 0.523 7 S N 7.056 122.660 115.700 -0.159 0.000 2.619 7 S HA 0.722 5.194 4.470 0.003 0.000 0.280 7 S C -0.838 173.532 174.600 -0.385 0.000 1.150 7 S CA -0.505 57.543 58.200 -0.253 0.000 0.978 7 S CB 1.092 64.196 63.200 -0.161 0.000 1.041 7 S HN 0.398 nan 8.310 nan 0.000 0.485 8 I N 3.422 123.585 120.570 -0.679 0.000 2.545 8 I HA 0.449 4.621 4.170 0.003 0.000 0.292 8 I C -0.223 175.374 176.117 -0.866 0.000 1.040 8 I CA -0.602 60.233 61.300 -0.774 0.000 1.068 8 I CB 2.185 39.545 38.000 -1.066 0.000 1.251 8 I HN 0.519 nan 8.210 nan 0.000 0.424 9 Q N 3.938 123.487 119.800 -0.418 0.000 2.293 9 Q HA 0.427 4.769 4.340 0.003 0.000 0.261 9 Q C -0.708 175.255 176.000 -0.062 0.000 0.960 9 Q CA -0.300 55.359 55.803 -0.240 0.000 0.882 9 Q CB 1.970 30.629 28.738 -0.131 0.000 1.275 9 Q HN 0.726 nan 8.270 nan 0.000 0.445 10 S N 2.100 117.868 115.700 0.114 0.000 2.669 10 S HA 0.087 4.559 4.470 0.003 0.000 0.270 10 S C 0.603 175.306 174.600 0.171 0.000 1.225 10 S CA -0.383 57.979 58.200 0.270 0.000 0.991 10 S CB 0.445 63.947 63.200 0.502 0.000 0.987 10 S HN 0.761 nan 8.310 nan 0.000 0.552 11 Y N 1.707 122.051 120.300 0.073 0.000 2.256 11 Y HA -0.156 4.396 4.550 0.003 0.000 0.288 11 Y C 1.698 177.620 175.900 0.037 0.000 1.155 11 Y CA 2.535 60.652 58.100 0.027 0.000 1.203 11 Y CB -0.186 38.280 38.460 0.011 0.000 0.980 11 Y HN 0.800 nan 8.280 nan 0.000 0.530 12 D N -1.528 118.994 120.400 0.203 0.000 2.328 12 D HA 0.155 4.797 4.640 0.003 0.000 0.221 12 D C 1.775 178.115 176.300 0.067 0.000 1.072 12 D CA 0.727 54.803 54.000 0.127 0.000 0.850 12 D CB -0.275 40.628 40.800 0.171 0.000 0.922 12 D HN 0.453 nan 8.370 nan 0.000 0.516 13 G N 0.117 108.944 108.800 0.044 0.000 2.241 13 G HA2 -0.318 3.644 3.960 0.003 0.000 0.244 13 G HA3 -0.318 3.644 3.960 0.003 0.000 0.244 13 G C 0.210 175.160 174.900 0.083 0.000 0.998 13 G CA 0.247 45.366 45.100 0.032 0.000 0.621 13 G HN 0.772 nan 8.290 nan 0.000 0.519 14 H N 2.064 121.177 119.070 0.072 0.000 2.897 14 H HA 0.531 5.089 4.556 0.003 0.000 0.347 14 H C 0.838 176.243 175.328 0.129 0.000 1.068 14 H CA 1.313 57.426 56.048 0.108 0.000 1.426 14 H CB 0.680 30.530 29.762 0.147 0.000 1.410 14 H HN 0.489 nan 8.280 nan 0.000 0.597 15 T N 2.940 117.187 114.554 -0.513 0.000 2.932 15 T HA 0.620 4.972 4.350 0.003 0.000 0.289 15 T C -0.794 173.592 174.700 -0.525 0.000 1.039 15 T CA -0.711 61.102 62.100 -0.479 0.000 1.024 15 T CB 1.275 69.975 68.868 -0.280 0.000 1.090 15 T HN 0.595 nan 8.240 nan 0.000 0.496 16 F N -1.669 118.087 119.950 -0.324 0.000 2.678 16 F HA 0.809 5.338 4.527 0.003 0.000 0.308 16 F C 0.031 175.767 175.800 -0.107 0.000 1.118 16 F CA -1.392 56.503 58.000 -0.176 0.000 0.959 16 F CB 0.769 39.737 39.000 -0.053 0.000 1.305 16 F HN 0.923 nan 8.300 nan 0.000 0.443 17 G N -0.048 108.833 108.800 0.135 0.000 2.543 17 G HA2 0.803 4.765 3.960 0.003 0.000 0.290 17 G HA3 0.803 4.765 3.960 0.003 0.000 0.290 17 G C -1.378 173.604 174.900 0.136 0.000 1.310 17 G CA -0.363 44.770 45.100 0.054 0.000 1.025 17 G HN 1.420 nan 8.290 nan 0.000 0.502 18 A N -1.414 121.438 122.820 0.052 0.000 2.610 18 A HA 0.592 4.914 4.320 0.003 0.000 0.291 18 A C -1.719 175.892 177.584 0.044 0.000 1.086 18 A CA -0.576 51.500 52.037 0.065 0.000 0.677 18 A CB 1.613 20.627 19.000 0.023 0.000 1.278 18 A HN 1.360 nan 8.150 nan 0.000 0.414 19 L N 1.371 122.621 121.223 0.045 0.000 2.272 19 L HA 0.751 5.092 4.340 0.003 0.000 0.289 19 L C -1.044 175.850 176.870 0.040 0.000 1.032 19 L CA -0.212 54.647 54.840 0.032 0.000 0.810 19 L CB 1.278 43.347 42.059 0.016 0.000 1.205 19 L HN 0.495 nan 8.230 nan 0.000 0.422 20 V N 4.027 123.967 119.914 0.044 0.000 2.680 20 V HA 0.812 4.934 4.120 0.003 0.000 0.309 20 V C 0.316 176.406 176.094 -0.008 0.000 1.052 20 V CA -0.390 61.944 62.300 0.055 0.000 0.908 20 V CB 1.809 33.709 31.823 0.130 0.000 1.001 20 V HN 0.898 nan 8.190 nan 0.000 0.431 21 G N 2.017 110.782 108.800 -0.060 0.000 2.605 21 G HA2 0.567 4.529 3.960 0.003 0.000 0.304 21 G HA3 0.567 4.529 3.960 0.003 0.000 0.304 21 G C -0.165 174.580 174.900 -0.258 0.000 1.333 21 G CA -0.293 44.740 45.100 -0.113 0.000 0.973 21 G HN 0.819 nan 8.290 nan 0.000 0.507 22 S N 3.336 118.850 115.700 -0.311 0.000 2.614 22 S HA 0.669 5.141 4.470 0.003 0.000 0.265 22 S C -2.190 172.202 174.600 -0.345 0.000 1.303 22 S CA -1.086 56.771 58.200 -0.571 0.000 1.000 22 S CB 1.859 64.846 63.200 -0.355 0.000 0.935 22 S HN 0.531 nan 8.310 nan 0.000 0.551 23 P HA 0.361 nan 4.420 nan 0.000 0.284 23 P C 0.552 177.783 177.300 -0.115 0.000 1.258 23 P CA -0.541 62.450 63.100 -0.182 0.000 0.824 23 P CB 1.271 32.880 31.700 -0.152 0.000 1.038 24 A N 3.321 126.083 122.820 -0.096 0.000 1.892 24 A HA -0.133 4.189 4.320 0.003 0.000 0.218 24 A C 1.008 178.557 177.584 -0.059 0.000 1.188 24 A CA 1.560 53.555 52.037 -0.070 0.000 0.631 24 A CB -0.539 18.421 19.000 -0.067 0.000 0.822 24 A HN 0.530 nan 8.150 nan 0.000 0.447 25 K N -0.920 119.440 120.400 -0.067 0.000 2.397 25 K HA 0.640 4.962 4.320 0.003 0.000 0.253 25 K C -1.062 175.510 176.600 -0.046 0.000 0.932 25 K CA -0.069 56.187 56.287 -0.052 0.000 0.795 25 K CB 2.143 34.609 32.500 -0.058 0.000 1.159 25 K HN 0.304 nan 8.250 nan 0.000 0.424 26 A N 3.347 126.155 122.820 -0.019 0.000 2.354 26 A HA 0.759 5.081 4.320 0.003 0.000 0.321 26 A C -2.331 175.247 177.584 -0.009 0.000 1.125 26 A CA -1.255 50.785 52.037 0.005 0.000 0.799 26 A CB 0.425 19.462 19.000 0.060 0.000 1.293 26 A HN 0.517 nan 8.150 nan 0.000 0.452 27 P HA 0.631 nan 4.420 nan 0.000 0.276 27 P C -0.669 176.622 177.300 -0.016 0.000 1.244 27 P CA -0.087 63.015 63.100 0.003 0.000 0.801 27 P CB 1.456 33.145 31.700 -0.018 0.000 1.006 28 A N 1.677 124.502 122.820 0.008 0.000 2.572 28 A HA 0.713 5.035 4.320 0.003 0.000 0.295 28 A C -2.904 174.686 177.584 0.009 0.000 1.072 28 A CA -1.601 50.415 52.037 -0.035 0.000 0.691 28 A CB 1.428 20.381 19.000 -0.077 0.000 1.291 28 A HN 0.408 nan 8.150 nan 0.000 0.404 29 P HA 0.378 nan 4.420 nan 0.000 0.272 29 P C -0.663 176.726 177.300 0.149 0.000 1.230 29 P CA -0.018 63.122 63.100 0.066 0.000 0.788 29 P CB 0.952 32.714 31.700 0.102 0.000 0.949 30 V N 3.117 123.112 119.914 0.135 0.000 2.495 30 V HA 0.329 4.451 4.120 0.003 0.000 0.298 30 V C 0.282 176.441 176.094 0.108 0.000 1.031 30 V CA -0.688 61.705 62.300 0.154 0.000 0.871 30 V CB 1.691 33.617 31.823 0.172 0.000 0.988 30 V HN 0.361 nan 8.190 nan 0.000 0.432 31 I N 4.729 125.344 120.570 0.076 0.000 2.362 31 I HA 0.383 4.554 4.170 0.003 0.000 0.289 31 I C 0.035 176.177 176.117 0.041 0.000 0.994 31 I CA -0.646 60.657 61.300 0.005 0.000 1.158 31 I CB 1.664 39.592 38.000 -0.120 0.000 1.315 31 I HN 0.254 nan 8.210 nan 0.000 0.451 32 V N 7.748 127.695 119.914 0.055 0.000 2.461 32 V HA 0.348 4.470 4.120 0.003 0.000 0.275 32 V C 0.396 176.523 176.094 0.056 0.000 1.047 32 V CA -0.357 61.990 62.300 0.079 0.000 0.955 32 V CB 1.545 33.428 31.823 0.101 0.000 0.988 32 V HN 0.421 nan 8.190 nan 0.000 0.471 33 I N 4.311 124.915 120.570 0.057 0.000 2.354 33 I HA 0.592 4.764 4.170 0.003 0.000 0.292 33 I C 0.424 176.574 176.117 0.055 0.000 0.989 33 I CA -0.391 60.946 61.300 0.062 0.000 1.188 33 I CB 1.666 39.700 38.000 0.056 0.000 1.342 33 I HN 0.639 nan 8.210 nan 0.000 0.457 34 A N 6.793 129.646 122.820 0.054 0.000 2.252 34 A HA 0.443 4.765 4.320 0.003 0.000 0.309 34 A C 0.032 177.632 177.584 0.027 0.000 1.285 34 A CA -0.631 51.419 52.037 0.022 0.000 0.900 34 A CB 0.302 19.313 19.000 0.018 0.000 1.157 34 A HN 0.779 nan 8.150 nan 0.000 0.536 35 Q N 2.178 121.952 119.800 -0.044 0.000 2.474 35 Q HA 0.144 4.485 4.340 0.003 0.000 0.256 35 Q C -0.209 175.723 176.000 -0.113 0.000 1.048 35 Q CA -0.250 55.515 55.803 -0.062 0.000 0.922 35 Q CB 0.514 29.149 28.738 -0.171 0.000 1.288 35 Q HN 0.663 nan 8.270 nan 0.000 0.484 36 D N 0.749 121.132 120.400 -0.028 0.000 2.289 36 D HA -0.038 4.604 4.640 0.003 0.000 0.266 36 D C 1.122 177.186 176.300 -0.393 0.000 1.243 36 D CA -0.079 53.828 54.000 -0.155 0.000 1.019 36 D CB 0.293 41.090 40.800 -0.005 0.000 1.126 36 D HN 0.711 nan 8.370 nan 0.000 0.541 37 I N -2.239 117.974 120.570 -0.594 0.000 3.291 37 I HA 0.061 4.233 4.170 0.003 0.000 0.279 37 I C 0.759 176.571 176.117 -0.508 0.000 1.294 37 I CA 0.509 61.404 61.300 -0.675 0.000 1.428 37 I CB -0.343 37.109 38.000 -0.912 0.000 1.070 37 I HN 0.008 nan 8.210 nan 0.000 0.478 38 F N 2.505 122.417 119.950 -0.064 0.000 2.727 38 F HA 0.532 5.060 4.527 0.003 0.000 0.302 38 F C 1.610 177.462 175.800 0.086 0.000 1.097 38 F CA 0.308 58.323 58.000 0.026 0.000 1.330 38 F CB -0.348 38.630 39.000 -0.037 0.000 1.084 38 F HN 0.320 nan 8.300 nan 0.000 0.578 39 G N 0.090 108.964 108.800 0.123 0.000 2.632 39 G HA2 -0.194 3.768 3.960 0.003 0.000 0.224 39 G HA3 -0.194 3.768 3.960 0.003 0.000 0.224 39 G C -0.750 174.182 174.900 0.054 0.000 1.341 39 G CA -0.649 44.503 45.100 0.086 0.000 0.880 39 G HN -0.026 nan 8.290 nan 0.000 0.566 40 V N 3.025 122.976 119.914 0.061 0.000 2.267 40 V HA 0.430 4.552 4.120 0.003 0.000 0.254 40 V C 0.639 176.760 176.094 0.045 0.000 1.144 40 V CA 0.256 62.577 62.300 0.036 0.000 0.992 40 V CB -0.368 31.477 31.823 0.036 0.000 1.199 40 V HN 1.019 nan 8.190 nan 0.000 0.493 41 N N 4.081 122.808 118.700 0.045 0.000 3.255 41 N HA 0.528 5.270 4.740 0.003 0.000 0.359 41 N C 1.235 176.748 175.510 0.005 0.000 1.463 41 N CA -0.156 52.917 53.050 0.039 0.000 0.695 41 N CB 0.947 39.475 38.487 0.067 0.000 1.581 41 N HN 0.173 nan 8.380 nan 0.000 0.622 42 A N -0.423 122.396 122.820 -0.002 0.000 1.940 42 A HA -0.086 4.236 4.320 0.003 0.000 0.219 42 A C 1.876 179.444 177.584 -0.027 0.000 1.176 42 A CA 1.377 53.401 52.037 -0.022 0.000 0.631 42 A CB -1.219 17.761 19.000 -0.032 0.000 0.814 42 A HN 0.563 nan 8.150 nan 0.000 0.446 43 F N 0.079 119.937 119.950 -0.154 0.000 2.234 43 F HA -0.125 4.404 4.527 0.003 0.000 0.299 43 F C 2.141 177.817 175.800 -0.207 0.000 1.087 43 F CA 1.500 59.370 58.000 -0.217 0.000 1.340 43 F CB -0.167 38.674 39.000 -0.265 0.000 1.031 43 F HN 0.094 nan 8.300 nan 0.000 0.500 44 M N -0.183 119.248 119.600 -0.281 0.000 2.200 44 M HA -0.110 4.372 4.480 0.003 0.000 0.265 44 M C 2.373 178.531 176.300 -0.236 0.000 1.066 44 M CA 1.266 56.377 55.300 -0.315 0.000 1.127 44 M CB -1.255 31.272 32.600 -0.121 0.000 1.379 44 M HN 0.184 nan 8.290 nan 0.000 0.420 45 R N 0.703 121.113 120.500 -0.149 0.000 2.081 45 R HA -0.218 4.124 4.340 0.003 0.000 0.235 45 R C 2.058 178.282 176.300 -0.126 0.000 1.131 45 R CA 2.010 58.048 56.100 -0.104 0.000 0.960 45 R CB -0.128 30.133 30.300 -0.065 0.000 0.856 45 R HN 0.231 nan 8.270 nan 0.000 0.436 46 E N -0.127 119.964 120.200 -0.182 0.000 2.110 46 E HA -0.126 4.225 4.350 0.003 0.000 0.193 46 E C 1.516 178.007 176.600 -0.181 0.000 0.988 46 E CA 2.219 58.515 56.400 -0.173 0.000 0.804 46 E CB -0.273 29.311 29.700 -0.194 0.000 0.745 46 E HN 0.298 nan 8.360 nan 0.000 0.458 47 T N -0.288 114.055 114.554 -0.351 0.000 2.857 47 T HA -0.046 4.306 4.350 0.003 0.000 0.266 47 T C 1.849 176.559 174.700 0.017 0.000 1.048 47 T CA 1.112 63.093 62.100 -0.198 0.000 1.139 47 T CB -0.225 68.344 68.868 -0.498 0.000 0.874 47 T HN 0.020 nan 8.240 nan 0.000 0.455 48 V N 1.427 121.304 119.914 -0.063 0.000 2.343 48 V HA -0.166 3.956 4.120 0.003 0.000 0.247 48 V C 2.727 178.821 176.094 -0.001 0.000 1.051 48 V CA 1.958 64.242 62.300 -0.027 0.000 1.036 48 V CB -0.755 31.043 31.823 -0.041 0.000 0.654 48 V HN 0.510 nan 8.190 nan 0.000 0.451 49 S N -1.137 114.566 115.700 0.005 0.000 2.356 49 S HA -0.281 4.191 4.470 0.003 0.000 0.223 49 S C 1.700 176.355 174.600 0.092 0.000 1.032 49 S CA 2.061 60.277 58.200 0.027 0.000 1.005 49 S CB -0.517 62.693 63.200 0.017 0.000 0.867 49 S HN 0.735 nan 8.310 nan 0.000 0.449 50 W N 1.951 123.208 121.300 -0.072 0.000 2.333 50 W HA -0.076 4.586 4.660 0.003 0.000 0.316 50 W C 1.790 178.313 176.519 0.007 0.000 1.215 50 W CA 1.557 58.878 57.345 -0.040 0.000 1.278 50 W CB -0.832 28.585 29.460 -0.072 0.000 1.154 50 W HN 0.330 nan 8.180 nan 0.000 0.486 51 L N -0.182 120.953 121.223 -0.147 0.000 2.093 51 L HA -0.213 4.129 4.340 0.003 0.000 0.208 51 L C 2.358 179.189 176.870 -0.066 0.000 1.085 51 L CA 1.153 55.811 54.840 -0.304 0.000 0.755 51 L CB -1.205 40.705 42.059 -0.248 0.000 0.904 51 L HN -0.151 nan 8.230 nan 0.000 0.435 52 V N -0.305 119.583 119.914 -0.043 0.000 2.407 52 V HA -0.277 3.845 4.120 0.003 0.000 0.248 52 V C 1.930 177.994 176.094 -0.051 0.000 1.055 52 V CA 1.764 64.037 62.300 -0.044 0.000 1.049 52 V CB -0.495 31.296 31.823 -0.053 0.000 0.662 52 V HN 0.425 nan 8.190 nan 0.000 0.455 53 D N -0.550 119.829 120.400 -0.035 0.000 2.264 53 D HA -0.102 4.540 4.640 0.003 0.000 0.208 53 D C 2.075 178.348 176.300 -0.046 0.000 0.966 53 D CA 0.761 54.747 54.000 -0.023 0.000 0.864 53 D CB -0.095 40.721 40.800 0.027 0.000 0.933 53 D HN 0.397 nan 8.370 nan 0.000 0.499 54 Q N -0.660 119.093 119.800 -0.079 0.000 2.320 54 Q HA 0.228 4.570 4.340 0.003 0.000 0.201 54 Q C 1.053 176.964 176.000 -0.149 0.000 0.910 54 Q CA 0.330 56.090 55.803 -0.072 0.000 0.946 54 Q CB 1.036 29.721 28.738 -0.089 0.000 1.062 54 Q HN 0.311 nan 8.270 nan 0.000 0.503 55 G N 0.268 108.961 108.800 -0.179 0.000 2.141 55 G HA2 -0.258 3.704 3.960 0.003 0.000 0.231 55 G HA3 -0.258 3.704 3.960 0.003 0.000 0.231 55 G C -0.342 174.261 174.900 -0.494 0.000 0.984 55 G CA -0.219 44.691 45.100 -0.318 0.000 0.660 55 G HN 0.271 nan 8.290 nan 0.000 0.525 56 Y N 0.278 120.493 120.300 -0.141 0.000 2.568 56 Y HA 0.754 5.306 4.550 0.003 0.000 0.327 56 Y C 0.743 176.561 175.900 -0.137 0.000 1.163 56 Y CA -0.152 57.872 58.100 -0.127 0.000 1.219 56 Y CB 1.565 39.934 38.460 -0.152 0.000 1.308 56 Y HN 0.409 nan 8.280 nan 0.000 0.503 57 A N 0.694 123.534 122.820 0.033 0.000 2.281 57 A HA 0.924 5.246 4.320 0.003 0.000 0.329 57 A C -1.031 176.551 177.584 -0.004 0.000 1.122 57 A CA -0.172 51.797 52.037 -0.115 0.000 0.850 57 A CB 0.557 19.405 19.000 -0.253 0.000 1.207 57 A HN 0.872 nan 8.150 nan 0.000 0.495 58 A N -0.107 122.687 122.820 -0.043 0.000 2.515 58 A HA 0.663 4.985 4.320 0.003 0.000 0.298 58 A C -1.458 176.158 177.584 0.054 0.000 1.059 58 A CA -0.396 51.651 52.037 0.017 0.000 0.698 58 A CB 1.567 20.562 19.000 -0.009 0.000 1.289 58 A HN 1.306 nan 8.150 nan 0.000 0.404 59 V N 0.921 120.893 119.914 0.096 0.000 2.482 59 V HA 0.402 4.524 4.120 0.003 0.000 0.295 59 V C -0.742 175.406 176.094 0.090 0.000 1.026 59 V CA -0.543 61.834 62.300 0.128 0.000 0.856 59 V CB 1.310 33.264 31.823 0.218 0.000 1.001 59 V HN 1.081 nan 8.190 nan 0.000 0.424 60 C N 9.386 128.725 119.300 0.064 0.000 2.258 60 C HA 0.622 5.084 4.460 0.003 0.000 0.321 60 C C -2.242 172.787 174.990 0.064 0.000 1.168 60 C CA -1.926 57.120 59.018 0.047 0.000 1.531 60 C CB 0.629 28.377 27.740 0.013 0.000 2.095 60 C HN 0.720 nan 8.230 nan 0.000 0.449 61 P HA 0.153 nan 4.420 nan 0.000 0.278 61 P C -0.746 176.588 177.300 0.056 0.000 1.238 61 P CA 0.146 63.327 63.100 0.134 0.000 0.794 61 P CB 0.811 32.623 31.700 0.186 0.000 0.955 62 D N 2.270 122.749 120.400 0.131 0.000 2.455 62 D HA 0.068 4.710 4.640 0.003 0.000 0.234 62 D C 1.205 177.511 176.300 0.010 0.000 1.224 62 D CA 0.053 54.110 54.000 0.095 0.000 0.999 62 D CB -0.545 40.366 40.800 0.185 0.000 1.072 62 D HN 0.221 nan 8.370 nan 0.000 0.514 63 L N 2.499 123.684 121.223 -0.063 0.000 2.291 63 L HA -0.131 4.211 4.340 0.003 0.000 0.214 63 L C 1.053 178.064 176.870 0.234 0.000 1.120 63 L CA 0.554 55.384 54.840 -0.017 0.000 0.799 63 L CB -0.243 41.815 42.059 -0.001 0.000 0.925 63 L HN 0.434 nan 8.230 nan 0.000 0.446 64 Y N -0.084 120.322 120.300 0.176 0.000 2.502 64 Y HA 0.118 4.670 4.550 0.004 0.000 0.295 64 Y C 2.256 178.247 175.900 0.152 0.000 1.193 64 Y CA -0.231 57.986 58.100 0.196 0.000 1.295 64 Y CB -0.816 37.728 38.460 0.140 0.000 1.059 64 Y HN 0.071 nan 8.280 nan 0.000 0.514 65 A N -0.024 122.983 122.820 0.311 0.000 2.121 65 A HA -0.149 4.173 4.320 0.003 0.000 0.218 65 A C 2.273 180.023 177.584 0.276 0.000 1.154 65 A CA 0.937 53.162 52.037 0.314 0.000 0.679 65 A CB -0.344 18.897 19.000 0.401 0.000 0.795 65 A HN 0.385 nan 8.150 nan 0.000 0.458 66 R N -0.989 119.569 120.500 0.097 0.000 2.235 66 R HA -0.043 4.298 4.340 0.003 0.000 0.213 66 R C 1.850 178.144 176.300 -0.010 0.000 1.059 66 R CA 1.381 57.400 56.100 -0.137 0.000 0.997 66 R CB -0.060 30.054 30.300 -0.311 0.000 0.884 66 R HN 0.681 nan 8.270 nan 0.000 0.462 67 Q N -1.307 118.534 119.800 0.069 0.000 2.471 67 Q HA 0.277 4.619 4.340 0.003 0.000 0.241 67 Q C -0.218 175.811 176.000 0.048 0.000 0.886 67 Q CA 0.408 56.238 55.803 0.046 0.000 0.953 67 Q CB 1.358 30.119 28.738 0.039 0.000 1.108 67 Q HN 0.170 nan 8.270 nan 0.000 0.575 68 A N 1.600 124.470 122.820 0.085 0.000 2.770 68 A HA 0.361 4.683 4.320 0.003 0.000 0.295 68 A C -2.822 174.838 177.584 0.126 0.000 1.256 68 A CA -0.971 51.109 52.037 0.073 0.000 0.870 68 A CB 0.278 19.283 19.000 0.009 0.000 1.451 68 A HN -0.113 nan 8.150 nan 0.000 0.505 69 P HA 0.291 nan 4.420 nan 0.000 0.264 69 P C 1.240 178.618 177.300 0.130 0.000 1.179 69 P CA 2.314 65.508 63.100 0.157 0.000 0.763 69 P CB 0.662 32.444 31.700 0.136 0.000 0.806 70 G N 1.361 110.246 108.800 0.141 0.000 2.153 70 G HA2 -0.239 3.723 3.960 0.003 0.000 0.252 70 G HA3 -0.239 3.723 3.960 0.003 0.000 0.252 70 G C 0.287 175.258 174.900 0.120 0.000 0.994 70 G CA 0.087 45.256 45.100 0.115 0.000 0.698 70 G HN 0.614 nan 8.290 nan 0.000 0.521 71 T N 0.953 115.602 114.554 0.157 0.000 2.867 71 T HA 0.513 4.865 4.350 0.003 0.000 0.297 71 T C 0.486 175.293 174.700 0.177 0.000 0.989 71 T CA 1.145 63.342 62.100 0.162 0.000 1.159 71 T CB 1.167 70.156 68.868 0.203 0.000 0.928 71 T HN 1.599 nan 8.240 nan 0.000 0.538 72 A N 4.884 127.786 122.820 0.137 0.000 2.599 72 A HA 0.611 4.933 4.320 0.003 0.000 0.281 72 A C -0.679 176.975 177.584 0.115 0.000 1.137 72 A CA -0.683 51.429 52.037 0.125 0.000 0.767 72 A CB 0.588 19.637 19.000 0.081 0.000 1.266 72 A HN 0.765 nan 8.150 nan 0.000 0.420 73 L N 1.355 122.677 121.223 0.164 0.000 2.331 73 L HA 0.497 4.839 4.340 0.003 0.000 0.275 73 L C -0.310 176.586 176.870 0.044 0.000 1.022 73 L CA -0.943 53.985 54.840 0.148 0.000 0.812 73 L CB 1.746 43.968 42.059 0.272 0.000 1.257 73 L HN 0.669 nan 8.230 nan 0.000 0.435 74 D N 3.640 124.026 120.400 -0.024 0.000 2.313 74 D HA 0.180 4.822 4.640 0.003 0.000 0.239 74 D C -1.748 174.400 176.300 -0.254 0.000 1.142 74 D CA -2.101 51.820 54.000 -0.132 0.000 0.847 74 D CB 1.604 42.361 40.800 -0.072 0.000 1.082 74 D HN 0.179 nan 8.370 nan 0.000 0.480 75 P HA -0.063 nan 4.420 nan 0.000 0.237 75 P C 0.712 177.829 177.300 -0.305 0.000 1.178 75 P CA 0.740 63.403 63.100 -0.728 0.000 0.766 75 P CB 0.380 31.294 31.700 -1.310 0.000 0.876 76 Q N -0.720 118.956 119.800 -0.207 0.000 2.424 76 Q HA 0.021 4.363 4.340 0.003 0.000 0.204 76 Q C 0.768 176.734 176.000 -0.056 0.000 0.933 76 Q CA 0.275 56.010 55.803 -0.112 0.000 0.929 76 Q CB 0.175 28.854 28.738 -0.097 0.000 1.037 76 Q HN 0.314 nan 8.270 nan 0.000 0.511 77 D N 0.476 120.848 120.400 -0.047 0.000 2.274 77 D HA 0.022 4.664 4.640 0.003 0.000 0.239 77 D C 0.098 176.420 176.300 0.036 0.000 1.104 77 D CA 0.015 54.014 54.000 -0.002 0.000 0.840 77 D CB 1.216 42.017 40.800 0.001 0.000 1.100 77 D HN 0.070 nan 8.370 nan 0.000 0.477 78 E N 2.538 122.766 120.200 0.047 0.000 2.058 78 E HA -0.224 4.128 4.350 0.003 0.000 0.194 78 E C 1.967 178.626 176.600 0.098 0.000 0.997 78 E CA 0.827 57.274 56.400 0.079 0.000 0.801 78 E CB 0.177 29.915 29.700 0.063 0.000 0.746 78 E HN 0.402 nan 8.360 nan 0.000 0.450 79 R N 1.289 121.834 120.500 0.074 0.000 2.092 79 R HA -0.161 4.181 4.340 0.003 0.000 0.231 79 R C 1.748 178.104 176.300 0.094 0.000 1.119 79 R CA 1.631 57.778 56.100 0.077 0.000 0.970 79 R CB -0.095 30.237 30.300 0.055 0.000 0.864 79 R HN 0.311 nan 8.270 nan 0.000 0.440 80 Q N -0.311 119.544 119.800 0.091 0.000 2.245 80 Q HA 0.003 4.345 4.340 0.003 0.000 0.201 80 Q C 2.239 178.343 176.000 0.173 0.000 0.955 80 Q CA 0.823 56.693 55.803 0.110 0.000 0.870 80 Q CB 0.094 28.884 28.738 0.087 0.000 0.945 80 Q HN 0.342 nan 8.270 nan 0.000 0.461 81 R N 0.852 121.470 120.500 0.196 0.000 2.096 81 R HA -0.147 4.195 4.340 0.003 0.000 0.235 81 R C 1.922 178.377 176.300 0.258 0.000 1.127 81 R CA 1.339 57.607 56.100 0.280 0.000 0.968 81 R CB -0.074 30.407 30.300 0.301 0.000 0.861 81 R HN 0.338 nan 8.270 nan 0.000 0.440 82 E N 0.418 120.774 120.200 0.260 0.000 2.110 82 E HA -0.259 4.093 4.350 0.003 0.000 0.193 82 E C 2.024 178.746 176.600 0.205 0.000 0.988 82 E CA 1.166 57.732 56.400 0.276 0.000 0.804 82 E CB -0.007 29.796 29.700 0.172 0.000 0.745 82 E HN 0.175 nan 8.360 nan 0.000 0.458 83 Q N 1.021 120.902 119.800 0.134 0.000 2.084 83 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 83 Q C 1.952 177.979 176.000 0.045 0.000 0.978 83 Q CA 1.859 57.709 55.803 0.078 0.000 0.844 83 Q CB -0.317 28.456 28.738 0.057 0.000 0.898 83 Q HN 0.236 nan 8.270 nan 0.000 0.426 84 A N -0.656 122.181 122.820 0.029 0.000 1.902 84 A HA -0.166 4.156 4.320 0.003 0.000 0.217 84 A C 1.839 179.390 177.584 -0.055 0.000 1.181 84 A CA 1.499 53.469 52.037 -0.112 0.000 0.623 84 A CB -1.017 17.747 19.000 -0.393 0.000 0.818 84 A HN 0.553 nan 8.150 nan 0.000 0.443 85 Y N 0.018 120.389 120.300 0.118 0.000 2.224 85 Y HA -0.159 4.393 4.550 0.003 0.000 0.289 85 Y C 2.385 178.377 175.900 0.153 0.000 1.146 85 Y CA 1.688 59.914 58.100 0.209 0.000 1.182 85 Y CB -0.249 38.323 38.460 0.186 0.000 0.983 85 Y HN 0.336 nan 8.280 nan 0.000 0.524 86 K N 0.437 120.976 120.400 0.232 0.000 2.025 86 K HA -0.153 4.169 4.320 0.003 0.000 0.207 86 K C 1.880 178.535 176.600 0.093 0.000 1.049 86 K CA 1.290 57.653 56.287 0.126 0.000 0.933 86 K CB -0.366 32.182 32.500 0.079 0.000 0.714 86 K HN 0.292 nan 8.250 nan 0.000 0.438 87 L N -0.275 120.966 121.223 0.031 0.000 2.093 87 L HA -0.177 4.165 4.340 0.003 0.000 0.208 87 L C 2.398 179.403 176.870 0.225 0.000 1.085 87 L CA 0.927 55.729 54.840 -0.063 0.000 0.755 87 L CB -0.498 41.225 42.059 -0.560 0.000 0.904 87 L HN 0.434 nan 8.230 nan 0.000 0.435 88 W N 1.254 122.604 121.300 0.084 0.000 2.381 88 W HA -0.219 4.442 4.660 0.003 0.000 0.301 88 W C 2.575 179.208 176.519 0.190 0.000 1.205 88 W CA 1.523 58.958 57.345 0.150 0.000 1.285 88 W CB -0.447 29.044 29.460 0.052 0.000 1.133 88 W HN 0.143 nan 8.180 nan 0.000 0.521 89 Q N 0.788 120.648 119.800 0.099 0.000 2.170 89 Q HA -0.079 4.263 4.340 0.003 0.000 0.203 89 Q C 1.990 178.007 176.000 0.027 0.000 0.976 89 Q CA 2.461 58.221 55.803 -0.071 0.000 0.858 89 Q CB -0.799 27.915 28.738 -0.040 0.000 0.907 89 Q HN 0.215 nan 8.270 nan 0.000 0.433 90 A N -1.108 121.777 122.820 0.109 0.000 2.275 90 A HA 0.153 4.474 4.320 0.003 0.000 0.212 90 A C 0.175 177.859 177.584 0.166 0.000 1.201 90 A CA -0.503 51.593 52.037 0.100 0.000 0.843 90 A CB -0.440 18.602 19.000 0.069 0.000 0.873 90 A HN 0.366 nan 8.150 nan 0.000 0.492 91 F N 1.555 121.579 119.950 0.124 0.000 2.538 91 F HA 0.251 4.779 4.527 0.003 0.000 0.371 91 F C 0.222 176.091 175.800 0.115 0.000 1.087 91 F CA -0.912 57.197 58.000 0.181 0.000 1.250 91 F CB 0.524 39.722 39.000 0.330 0.000 1.110 91 F HN 0.119 nan 8.300 nan 0.000 0.570 92 D N 7.253 127.326 120.400 -0.545 0.000 2.365 92 D HA 0.054 4.696 4.640 0.003 0.000 0.237 92 D C 1.037 177.058 176.300 -0.465 0.000 1.190 92 D CA -0.177 53.608 54.000 -0.358 0.000 0.867 92 D CB 0.724 41.334 40.800 -0.316 0.000 1.050 92 D HN 0.525 nan 8.370 nan 0.000 0.491 93 M N 2.458 122.019 119.600 -0.064 0.000 2.117 93 M HA -0.125 4.357 4.480 0.003 0.000 0.262 93 M C 1.763 178.093 176.300 0.049 0.000 1.065 93 M CA 1.158 56.539 55.300 0.136 0.000 1.114 93 M CB -0.661 32.077 32.600 0.230 0.000 1.361 93 M HN 0.575 nan 8.290 nan 0.000 0.408 94 E N 0.262 120.463 120.200 0.001 0.000 2.106 94 E HA -0.122 4.230 4.350 0.003 0.000 0.192 94 E C 1.922 178.512 176.600 -0.016 0.000 0.984 94 E CA 1.207 57.613 56.400 0.011 0.000 0.806 94 E CB 0.109 29.811 29.700 0.004 0.000 0.750 94 E HN 0.422 nan 8.360 nan 0.000 0.458 95 A N 0.627 123.389 122.820 -0.096 0.000 1.969 95 A HA -0.020 4.302 4.320 0.003 0.000 0.218 95 A C 2.333 179.854 177.584 -0.105 0.000 1.169 95 A CA 1.386 53.359 52.037 -0.107 0.000 0.635 95 A CB -0.849 18.041 19.000 -0.182 0.000 0.810 95 A HN 0.437 nan 8.150 nan 0.000 0.445 96 G N -0.629 108.081 108.800 -0.150 0.000 2.408 96 G HA2 -0.056 3.906 3.960 0.003 0.000 0.217 96 G HA3 -0.056 3.906 3.960 0.003 0.000 0.217 96 G C 1.459 176.424 174.900 0.109 0.000 1.150 96 G CA 1.103 46.225 45.100 0.038 0.000 0.776 96 G HN 0.284 nan 8.290 nan 0.000 0.542 97 V N 1.512 121.501 119.914 0.125 0.000 2.407 97 V HA -0.061 4.061 4.120 0.003 0.000 0.248 97 V C 3.088 179.293 176.094 0.185 0.000 1.055 97 V CA 1.956 64.356 62.300 0.167 0.000 1.049 97 V CB -0.814 31.098 31.823 0.150 0.000 0.662 97 V HN 0.431 nan 8.190 nan 0.000 0.455 98 G N -0.509 108.365 108.800 0.124 0.000 2.402 98 G HA2 -0.228 3.734 3.960 0.003 0.000 0.216 98 G HA3 -0.228 3.734 3.960 0.003 0.000 0.216 98 G C 1.241 176.218 174.900 0.129 0.000 1.162 98 G CA 0.925 46.095 45.100 0.118 0.000 0.777 98 G HN 0.489 nan 8.290 nan 0.000 0.539 99 D N 0.329 120.776 120.400 0.078 0.000 2.178 99 D HA -0.019 4.623 4.640 0.003 0.000 0.202 99 D C 2.598 178.942 176.300 0.073 0.000 0.974 99 D CA 0.335 54.338 54.000 0.006 0.000 0.841 99 D CB -0.124 40.439 40.800 -0.394 0.000 0.953 99 D HN 0.279 nan 8.370 nan 0.000 0.478 100 L N 0.719 121.988 121.223 0.076 0.000 2.109 100 L HA -0.102 4.240 4.340 0.003 0.000 0.207 100 L C 2.448 179.411 176.870 0.155 0.000 1.086 100 L CA 0.823 55.739 54.840 0.126 0.000 0.760 100 L CB -0.232 41.914 42.059 0.145 0.000 0.910 100 L HN -0.019 nan 8.230 nan 0.000 0.437 101 E N 0.887 121.152 120.200 0.108 0.000 2.058 101 E HA -0.260 4.092 4.350 0.003 0.000 0.194 101 E C 2.106 178.713 176.600 0.010 0.000 0.997 101 E CA 1.667 57.987 56.400 -0.134 0.000 0.801 101 E CB 0.083 29.512 29.700 -0.451 0.000 0.746 101 E HN 0.433 nan 8.360 nan 0.000 0.450 102 A N 1.010 123.913 122.820 0.139 0.000 1.930 102 A HA -0.016 4.306 4.320 0.003 0.000 0.217 102 A C 2.393 180.153 177.584 0.293 0.000 1.175 102 A CA 1.950 54.123 52.037 0.226 0.000 0.627 102 A CB -0.558 18.621 19.000 0.298 0.000 0.815 102 A HN 0.358 nan 8.150 nan 0.000 0.443 103 A N -0.285 122.733 122.820 0.331 0.000 1.968 103 A HA 0.028 4.350 4.320 0.003 0.000 0.217 103 A C 2.058 179.799 177.584 0.262 0.000 1.169 103 A CA 1.292 53.505 52.037 0.293 0.000 0.638 103 A CB -0.499 18.675 19.000 0.290 0.000 0.812 103 A HN 0.476 nan 8.150 nan 0.000 0.446 104 I N -1.232 119.459 120.570 0.202 0.000 2.252 104 I HA -0.239 3.933 4.170 0.003 0.000 0.245 104 I C 2.575 178.772 176.117 0.133 0.000 1.102 104 I CA 1.498 62.885 61.300 0.145 0.000 1.385 104 I CB -0.429 37.642 38.000 0.117 0.000 1.064 104 I HN 0.541 nan 8.210 nan 0.000 0.414 105 H N 0.337 119.458 119.070 0.085 0.000 2.353 105 H HA -0.286 4.272 4.556 0.003 0.000 0.300 105 H C 2.257 177.693 175.328 0.179 0.000 1.090 105 H CA 2.183 58.296 56.048 0.108 0.000 1.327 105 H CB -0.303 29.521 29.762 0.104 0.000 1.383 105 H HN 0.420 nan 8.280 nan 0.000 0.508 106 Y N 1.233 121.575 120.300 0.070 0.000 2.128 106 Y HA -0.227 4.325 4.550 0.003 0.000 0.284 106 Y C 2.753 178.606 175.900 -0.079 0.000 1.154 106 Y CA 2.190 60.292 58.100 0.003 0.000 1.149 106 Y CB -0.696 37.795 38.460 0.052 0.000 0.976 106 Y HN 0.269 nan 8.280 nan 0.000 0.505 107 A N 0.873 123.772 122.820 0.132 0.000 2.076 107 A HA -0.186 4.136 4.320 0.003 0.000 0.220 107 A C 2.179 179.642 177.584 -0.202 0.000 1.160 107 A CA 1.572 53.617 52.037 0.014 0.000 0.653 107 A CB -0.549 18.521 19.000 0.117 0.000 0.801 107 A HN 0.541 nan 8.150 nan 0.000 0.455 108 R N -1.194 119.086 120.500 -0.366 0.000 2.189 108 R HA -0.041 4.301 4.340 0.003 0.000 0.218 108 R C 0.202 176.012 176.300 -0.817 0.000 1.074 108 R CA 1.290 57.010 56.100 -0.633 0.000 0.991 108 R CB -0.271 29.444 30.300 -0.976 0.000 0.883 108 R HN 0.801 nan 8.270 nan 0.000 0.457 109 H N -0.571 118.290 119.070 -0.348 0.000 2.575 109 H HA 0.213 4.770 4.556 0.003 0.000 0.256 109 H C -0.032 175.034 175.328 -0.436 0.000 1.162 109 H CA -0.426 55.412 56.048 -0.351 0.000 0.969 109 H CB 0.597 30.149 29.762 -0.350 0.000 1.796 109 H HN -0.129 nan 8.280 nan 0.000 0.607 110 Q N 0.605 120.089 119.800 -0.526 0.000 2.318 110 Q HA 0.120 4.462 4.340 0.003 0.000 0.222 110 Q C -1.387 174.257 176.000 -0.595 0.000 1.003 110 Q CA -2.148 53.219 55.803 -0.727 0.000 0.936 110 Q CB 0.666 28.629 28.738 -1.292 0.000 1.204 110 Q HN 0.153 nan 8.270 nan 0.000 0.524 111 P HA -0.145 nan 4.420 nan 0.000 0.216 111 P C 0.765 177.938 177.300 -0.211 0.000 1.150 111 P CA 1.499 64.440 63.100 -0.265 0.000 0.837 111 P CB -0.081 31.532 31.700 -0.145 0.000 0.786 112 Y N -2.495 117.762 120.300 -0.072 0.000 2.529 112 Y HA 0.329 4.880 4.550 0.003 0.000 0.290 112 Y C 0.525 176.382 175.900 -0.072 0.000 1.177 112 Y CA -0.922 57.141 58.100 -0.062 0.000 1.305 112 Y CB -1.495 36.935 38.460 -0.050 0.000 1.047 112 Y HN -0.283 nan 8.280 nan 0.000 0.522 113 S N 3.094 118.694 115.700 -0.166 0.000 2.549 113 S HA -0.013 4.459 4.470 0.003 0.000 0.279 113 S C 1.042 175.597 174.600 -0.074 0.000 1.321 113 S CA -0.177 57.965 58.200 -0.096 0.000 1.054 113 S CB 0.287 63.342 63.200 -0.242 0.000 0.899 113 S HN 0.713 nan 8.310 nan 0.000 0.497 114 N N 1.570 120.242 118.700 -0.046 0.000 2.270 114 N HA 0.130 4.872 4.740 0.003 0.000 0.198 114 N C 1.007 176.472 175.510 -0.075 0.000 1.117 114 N CA 0.619 53.637 53.050 -0.054 0.000 0.845 114 N CB 0.134 38.596 38.487 -0.041 0.000 0.980 114 N HN 0.851 nan 8.380 nan 0.000 0.486 115 G N 0.034 108.768 108.800 -0.111 0.000 2.234 115 G HA2 -0.265 3.696 3.960 0.003 0.000 0.235 115 G HA3 -0.265 3.696 3.960 0.003 0.000 0.235 115 G C -0.216 174.613 174.900 -0.119 0.000 0.997 115 G CA 0.086 45.100 45.100 -0.143 0.000 0.623 115 G HN 0.450 nan 8.290 nan 0.000 0.514 116 K N 0.265 120.620 120.400 -0.076 0.000 2.130 116 K HA 0.679 5.001 4.320 0.003 0.000 0.268 116 K C -0.576 176.002 176.600 -0.037 0.000 0.983 116 K CA -0.556 55.696 56.287 -0.058 0.000 0.893 116 K CB 2.658 35.136 32.500 -0.037 0.000 1.066 116 K HN 0.071 nan 8.250 nan 0.000 0.450 117 V N 1.283 121.174 119.914 -0.039 0.000 2.760 117 V HA 0.518 4.640 4.120 0.003 0.000 0.309 117 V C 0.063 176.150 176.094 -0.011 0.000 1.077 117 V CA -0.842 61.452 62.300 -0.011 0.000 0.910 117 V CB 2.033 33.848 31.823 -0.012 0.000 1.008 117 V HN 0.984 nan 8.190 nan 0.000 0.424 118 G N 2.501 111.302 108.800 0.001 0.000 2.568 118 G HA2 0.819 4.781 3.960 0.003 0.000 0.313 118 G HA3 0.819 4.781 3.960 0.003 0.000 0.313 118 G C -1.753 173.150 174.900 0.005 0.000 1.227 118 G CA -0.719 44.372 45.100 -0.015 0.000 0.979 118 G HN 0.739 nan 8.290 nan 0.000 0.486 119 L N 0.304 121.535 121.223 0.014 0.000 2.431 119 L HA 0.795 5.137 4.340 0.003 0.000 0.266 119 L C -1.261 175.605 176.870 -0.006 0.000 0.978 119 L CA -0.770 54.082 54.840 0.020 0.000 0.822 119 L CB 2.310 44.395 42.059 0.044 0.000 1.310 119 L HN 0.354 nan 8.230 nan 0.000 0.409 120 V N 3.569 123.476 119.914 -0.011 0.000 2.588 120 V HA 0.885 5.007 4.120 0.003 0.000 0.304 120 V C 0.187 176.222 176.094 -0.098 0.000 1.042 120 V CA -0.186 62.084 62.300 -0.050 0.000 0.877 120 V CB 1.636 33.475 31.823 0.027 0.000 0.996 120 V HN 0.907 nan 8.190 nan 0.000 0.425 121 G N 2.632 111.295 108.800 -0.228 0.000 2.619 121 G HA2 0.713 4.675 3.960 0.003 0.000 0.296 121 G HA3 0.713 4.675 3.960 0.003 0.000 0.296 121 G C -2.162 172.459 174.900 -0.465 0.000 1.334 121 G CA -0.501 44.490 45.100 -0.182 0.000 0.934 121 G HN 0.441 nan 8.290 nan 0.000 0.476 122 Y N 0.879 121.135 120.300 -0.075 0.000 2.338 122 Y HA 0.563 5.115 4.550 0.003 0.000 0.333 122 Y C 1.049 176.887 175.900 -0.103 0.000 0.968 122 Y CA 0.393 58.405 58.100 -0.148 0.000 1.123 122 Y CB 2.151 40.587 38.460 -0.039 0.000 1.165 122 Y HN 0.948 nan 8.280 nan 0.000 0.452 123 S N 1.351 117.070 115.700 0.031 0.000 4.155 123 S HA -0.351 4.121 4.470 0.003 0.000 0.604 123 S C 1.309 175.842 174.600 -0.111 0.000 1.871 123 S CA 1.771 60.006 58.200 0.058 0.000 4.248 123 S CB -1.267 61.985 63.200 0.088 0.000 0.206 123 S HN 0.891 nan 8.310 nan 0.000 0.460 124 L N 2.817 123.839 121.223 -0.335 0.000 2.013 124 L HA 0.140 4.482 4.340 0.003 0.000 0.212 124 L C 2.402 179.173 176.870 -0.165 0.000 1.073 124 L CA 3.279 57.894 54.840 -0.376 0.000 0.753 124 L CB -1.358 40.281 42.059 -0.701 0.000 0.890 124 L HN 0.725 nan 8.230 nan 0.000 0.432 125 G N -1.492 107.226 108.800 -0.137 0.000 2.484 125 G HA2 -0.088 3.874 3.960 0.003 0.000 0.218 125 G HA3 -0.088 3.874 3.960 0.003 0.000 0.218 125 G C 1.440 176.340 174.900 0.001 0.000 1.130 125 G CA 0.446 45.515 45.100 -0.052 0.000 0.784 125 G HN 0.631 nan 8.290 nan 0.000 0.543 126 G N 0.840 109.638 108.800 -0.004 0.000 2.421 126 G HA2 0.152 4.113 3.960 0.003 0.000 0.217 126 G HA3 0.152 4.113 3.960 0.003 0.000 0.217 126 G C 1.925 176.962 174.900 0.228 0.000 1.143 126 G CA 1.279 46.418 45.100 0.066 0.000 0.784 126 G HN 0.529 nan 8.290 nan 0.000 0.541 127 A N 0.664 123.584 122.820 0.167 0.000 1.897 127 A HA 0.189 4.511 4.320 0.003 0.000 0.215 127 A C 2.355 180.091 177.584 0.254 0.000 1.181 127 A CA 0.903 53.073 52.037 0.222 0.000 0.620 127 A CB -0.367 18.745 19.000 0.187 0.000 0.821 127 A HN 0.319 nan 8.150 nan 0.000 0.443 128 L N -0.611 120.721 121.223 0.181 0.000 2.191 128 L HA -0.182 4.160 4.340 0.003 0.000 0.212 128 L C 2.996 179.973 176.870 0.177 0.000 1.103 128 L CA 0.876 55.821 54.840 0.176 0.000 0.769 128 L CB -0.443 41.697 42.059 0.136 0.000 0.908 128 L HN 0.439 nan 8.230 nan 0.000 0.438 129 A N -0.295 122.645 122.820 0.199 0.000 1.930 129 A HA -0.247 4.075 4.320 0.003 0.000 0.217 129 A C 2.142 179.913 177.584 0.311 0.000 1.175 129 A CA 1.338 53.488 52.037 0.189 0.000 0.627 129 A CB -0.690 18.373 19.000 0.105 0.000 0.815 129 A HN 0.401 nan 8.150 nan 0.000 0.443 130 F N 0.560 120.706 119.950 0.325 0.000 2.146 130 F HA -0.055 4.474 4.527 0.003 0.000 0.298 130 F C 1.840 177.698 175.800 0.096 0.000 1.096 130 F CA 1.349 59.509 58.000 0.265 0.000 1.275 130 F CB -0.269 38.766 39.000 0.059 0.000 1.008 130 F HN 0.127 nan 8.300 nan 0.000 0.480 131 L N -0.892 120.340 121.223 0.015 0.000 2.093 131 L HA -0.189 4.153 4.340 0.003 0.000 0.208 131 L C 2.379 179.127 176.870 -0.204 0.000 1.085 131 L CA 0.830 55.587 54.840 -0.137 0.000 0.755 131 L CB -0.857 41.223 42.059 0.036 0.000 0.904 131 L HN -0.023 nan 8.230 nan 0.000 0.435 132 V N 0.225 120.086 119.914 -0.089 0.000 2.407 132 V HA -0.294 3.828 4.120 0.003 0.000 0.248 132 V C 2.756 178.723 176.094 -0.212 0.000 1.055 132 V CA 1.809 64.033 62.300 -0.126 0.000 1.049 132 V CB -0.785 31.071 31.823 0.056 0.000 0.662 132 V HN 0.484 nan 8.190 nan 0.000 0.455 133 A N -0.116 122.611 122.820 -0.155 0.000 1.933 133 A HA -0.093 4.229 4.320 0.003 0.000 0.218 133 A C 2.412 179.834 177.584 -0.271 0.000 1.175 133 A CA 1.950 53.903 52.037 -0.141 0.000 0.628 133 A CB -0.674 18.296 19.000 -0.050 0.000 0.814 133 A HN 0.567 nan 8.150 nan 0.000 0.444 134 A N -0.403 122.141 122.820 -0.461 0.000 1.930 134 A HA -0.110 4.212 4.320 0.003 0.000 0.217 134 A C 2.018 179.408 177.584 -0.323 0.000 1.175 134 A CA 1.677 53.452 52.037 -0.436 0.000 0.627 134 A CB -0.281 18.390 19.000 -0.548 0.000 0.815 134 A HN 0.315 nan 8.150 nan 0.000 0.443 135 K N -1.406 118.743 120.400 -0.418 0.000 2.217 135 K HA 0.018 4.340 4.320 0.003 0.000 0.202 135 K C 1.333 177.673 176.600 -0.433 0.000 1.051 135 K CA 0.899 56.852 56.287 -0.556 0.000 0.952 135 K CB -0.590 31.165 32.500 -1.242 0.000 0.736 135 K HN 0.911 nan 8.250 nan 0.000 0.453 136 G N 0.700 109.334 108.800 -0.276 0.000 2.132 136 G HA2 -0.257 3.705 3.960 0.003 0.000 0.234 136 G HA3 -0.257 3.705 3.960 0.003 0.000 0.234 136 G C 0.449 175.397 174.900 0.081 0.000 0.989 136 G CA 0.231 45.351 45.100 0.035 0.000 0.676 136 G HN 0.189 nan 8.290 nan 0.000 0.522 137 Y N -0.169 120.143 120.300 0.020 0.000 2.516 137 Y HA 0.328 4.880 4.550 0.003 0.000 0.291 137 Y C 1.877 177.750 175.900 -0.044 0.000 1.131 137 Y CA 0.370 58.471 58.100 0.002 0.000 1.281 137 Y CB -0.382 38.097 38.460 0.031 0.000 1.013 137 Y HN 0.655 nan 8.280 nan 0.000 0.554 138 V N -4.020 115.935 119.914 0.069 0.000 3.113 138 V HA 0.422 4.544 4.120 0.003 0.000 0.316 138 V C 0.695 176.694 176.094 -0.158 0.000 1.125 138 V CA -1.015 61.277 62.300 -0.014 0.000 1.026 138 V CB 1.972 33.817 31.823 0.036 0.000 1.080 138 V HN -0.133 nan 8.190 nan 0.000 0.444 139 D N 0.398 120.712 120.400 -0.143 0.000 2.123 139 D HA 0.060 4.702 4.640 0.003 0.000 0.200 139 D C 0.628 176.866 176.300 -0.104 0.000 0.976 139 D CA 1.425 55.316 54.000 -0.181 0.000 0.831 139 D CB 0.343 41.066 40.800 -0.129 0.000 0.974 139 D HN 0.509 nan 8.370 nan 0.000 0.469 140 R N -0.687 119.775 120.500 -0.064 0.000 2.668 140 R HA 0.679 5.021 4.340 0.003 0.000 0.272 140 R C -1.293 175.069 176.300 0.104 0.000 1.019 140 R CA -0.592 55.499 56.100 -0.016 0.000 0.894 140 R CB 2.671 32.815 30.300 -0.260 0.000 1.228 140 R HN -0.057 nan 8.270 nan 0.000 0.460 141 A N 1.643 124.596 122.820 0.221 0.000 2.435 141 A HA 0.798 5.120 4.320 0.003 0.000 0.304 141 A C -1.216 176.337 177.584 -0.052 0.000 1.064 141 A CA -0.634 51.452 52.037 0.081 0.000 0.727 141 A CB 1.963 20.992 19.000 0.049 0.000 1.284 141 A HN 0.325 nan 8.150 nan 0.000 0.415 142 V N 0.515 120.299 119.914 -0.217 0.000 2.686 142 V HA 0.761 4.883 4.120 0.003 0.000 0.306 142 V C 0.295 176.069 176.094 -0.533 0.000 1.065 142 V CA -0.052 61.957 62.300 -0.485 0.000 0.894 142 V CB 2.212 33.909 31.823 -0.210 0.000 1.004 142 V HN 1.402 nan 8.190 nan 0.000 0.424 143 G N 2.550 110.814 108.800 -0.893 0.000 2.609 143 G HA2 0.624 4.586 3.960 0.003 0.000 0.308 143 G HA3 0.624 4.586 3.960 0.003 0.000 0.308 143 G C -1.762 172.898 174.900 -0.401 0.000 1.369 143 G CA -0.373 44.453 45.100 -0.457 0.000 0.958 143 G HN 0.430 nan 8.290 nan 0.000 0.499 144 Y N 2.052 121.975 120.300 -0.629 0.000 2.341 144 Y HA 0.314 4.866 4.550 0.003 0.000 0.340 144 Y C 0.462 175.769 175.900 -0.988 0.000 0.997 144 Y CA -0.769 56.791 58.100 -0.901 0.000 1.149 144 Y CB 0.798 38.360 38.460 -1.497 0.000 1.171 144 Y HN 0.753 nan 8.280 nan 0.000 0.494 145 Y N 0.073 120.401 120.300 0.047 0.000 3.001 145 Y HA -0.247 4.305 4.550 0.003 0.000 0.207 145 Y C 0.674 176.615 175.900 0.069 0.000 1.231 145 Y CA -0.310 57.813 58.100 0.039 0.000 1.024 145 Y CB -2.051 36.340 38.460 -0.116 0.000 1.267 145 Y HN 0.702 nan 8.280 nan 0.000 0.501 146 G N 0.009 108.902 108.800 0.155 0.000 2.441 146 G HA2 0.405 4.367 3.960 0.003 0.000 0.243 146 G HA3 0.405 4.367 3.960 0.003 0.000 0.243 146 G C -0.303 174.675 174.900 0.130 0.000 1.281 146 G CA -0.119 45.066 45.100 0.141 0.000 0.854 146 G HN 0.470 nan 8.290 nan 0.000 0.560 147 V N 1.761 121.727 119.914 0.085 0.000 2.472 147 V HA 0.662 4.784 4.120 0.003 0.000 0.290 147 V C 1.219 177.383 176.094 0.117 0.000 1.037 147 V CA 0.828 63.161 62.300 0.054 0.000 0.908 147 V CB 1.010 32.776 31.823 -0.095 0.000 0.985 147 V HN 1.717 nan 8.190 nan 0.000 0.454 148 G N 3.509 112.380 108.800 0.117 0.000 2.136 148 G HA2 -0.228 3.734 3.960 0.003 0.000 0.242 148 G HA3 -0.228 3.734 3.960 0.003 0.000 0.242 148 G C 0.593 175.520 174.900 0.046 0.000 0.989 148 G CA 0.437 45.598 45.100 0.102 0.000 0.682 148 G HN 0.636 nan 8.290 nan 0.000 0.522 149 L N 0.671 121.880 121.223 -0.023 0.000 2.191 149 L HA -0.059 4.283 4.340 0.003 0.000 0.212 149 L C 2.878 179.659 176.870 -0.148 0.000 1.103 149 L CA 1.747 56.487 54.840 -0.165 0.000 0.769 149 L CB -0.303 41.542 42.059 -0.356 0.000 0.908 149 L HN 0.582 nan 8.230 nan 0.000 0.438 150 E N 1.091 121.241 120.200 -0.083 0.000 2.409 150 E HA -0.223 4.129 4.350 0.003 0.000 0.198 150 E C 1.243 177.840 176.600 -0.007 0.000 1.024 150 E CA 1.057 57.423 56.400 -0.058 0.000 0.861 150 E CB -0.152 29.532 29.700 -0.026 0.000 0.788 150 E HN 0.477 nan 8.360 nan 0.000 0.521 151 K N -0.046 120.366 120.400 0.019 0.000 2.374 151 K HA 0.117 4.439 4.320 0.003 0.000 0.196 151 K C 0.874 177.518 176.600 0.073 0.000 1.023 151 K CA 0.049 56.364 56.287 0.046 0.000 1.103 151 K CB 0.538 33.072 32.500 0.057 0.000 0.848 151 K HN -0.017 nan 8.250 nan 0.000 0.528 152 Q N 0.374 120.223 119.800 0.082 0.000 2.157 152 Q HA 0.199 4.541 4.340 0.003 0.000 0.229 152 Q C 1.139 177.275 176.000 0.226 0.000 0.827 152 Q CA 0.058 55.973 55.803 0.186 0.000 1.055 152 Q CB 0.686 29.624 28.738 0.334 0.000 1.157 152 Q HN 0.297 nan 8.270 nan 0.000 0.482 153 L N -0.041 121.258 121.223 0.126 0.000 2.376 153 L HA -0.070 4.272 4.340 0.003 0.000 0.219 153 L C 1.215 178.172 176.870 0.145 0.000 1.133 153 L CA 0.403 55.328 54.840 0.141 0.000 0.816 153 L CB -0.115 41.997 42.059 0.087 0.000 0.933 153 L HN 0.135 nan 8.230 nan 0.000 0.449 154 N N 0.565 119.337 118.700 0.120 0.000 2.453 154 N HA -0.116 4.626 4.740 0.003 0.000 0.183 154 N C 1.393 176.956 175.510 0.088 0.000 1.041 154 N CA 0.923 54.025 53.050 0.086 0.000 0.900 154 N CB -0.002 38.522 38.487 0.061 0.000 0.961 154 N HN 0.323 nan 8.380 nan 0.000 0.443 155 K N -0.182 120.304 120.400 0.144 0.000 2.444 155 K HA 0.136 4.458 4.320 0.003 0.000 0.193 155 K C 1.417 178.052 176.600 0.060 0.000 1.024 155 K CA -0.048 56.281 56.287 0.070 0.000 1.077 155 K CB 0.387 32.899 32.500 0.019 0.000 0.833 155 K HN -0.060 nan 8.250 nan 0.000 0.517 156 V N 2.088 122.100 119.914 0.163 0.000 2.324 156 V HA -0.211 3.911 4.120 0.003 0.000 0.250 156 V C -1.045 175.047 176.094 -0.003 0.000 1.060 156 V CA 1.919 64.279 62.300 0.099 0.000 1.042 156 V CB -0.995 30.881 31.823 0.088 0.000 0.650 156 V HN 0.239 nan 8.190 nan 0.000 0.450 157 P HA -0.096 nan 4.420 nan 0.000 0.223 157 P C 1.287 178.555 177.300 -0.052 0.000 1.151 157 P CA 1.036 64.122 63.100 -0.022 0.000 0.787 157 P CB -0.051 31.644 31.700 -0.009 0.000 0.788 158 E N -0.893 119.262 120.200 -0.074 0.000 2.482 158 E HA 0.029 4.381 4.350 0.003 0.000 0.196 158 E C 0.124 176.642 176.600 -0.137 0.000 1.047 158 E CA 0.031 56.369 56.400 -0.104 0.000 0.869 158 E CB 0.004 29.628 29.700 -0.126 0.000 0.836 158 E HN 0.054 nan 8.360 nan 0.000 0.520 159 V N 2.400 122.228 119.914 -0.143 0.000 2.455 159 V HA 0.022 4.144 4.120 0.003 0.000 0.273 159 V C 0.873 176.893 176.094 -0.124 0.000 1.045 159 V CA 0.302 62.514 62.300 -0.146 0.000 0.976 159 V CB 1.130 32.871 31.823 -0.138 0.000 0.993 159 V HN 0.110 nan 8.190 nan 0.000 0.475 160 K N 3.039 123.339 120.400 -0.168 0.000 2.438 160 K HA 0.305 4.627 4.320 0.003 0.000 0.206 160 K C 0.161 176.439 176.600 -0.536 0.000 1.081 160 K CA -0.007 56.091 56.287 -0.315 0.000 1.053 160 K CB 0.541 32.799 32.500 -0.404 0.000 0.908 160 K HN 0.670 nan 8.250 nan 0.000 0.556 161 H N 0.484 119.547 119.070 -0.012 0.000 2.797 161 H HA 0.371 4.929 4.556 0.003 0.000 0.372 161 H C -2.525 172.831 175.328 0.047 0.000 1.168 161 H CA -2.220 53.831 56.048 0.006 0.000 1.163 161 H CB 1.703 31.464 29.762 -0.001 0.000 1.778 161 H HN -0.268 nan 8.280 nan 0.000 0.551 162 P HA 0.225 nan 4.420 nan 0.000 0.266 162 P C -1.102 176.448 177.300 0.417 0.000 1.195 162 P CA 0.050 63.319 63.100 0.281 0.000 0.768 162 P CB 0.603 32.456 31.700 0.254 0.000 0.838 163 A N 2.903 125.934 122.820 0.351 0.000 2.459 163 A HA 0.629 4.951 4.320 0.003 0.000 0.296 163 A C -1.708 175.777 177.584 -0.165 0.000 1.039 163 A CA -0.551 51.588 52.037 0.170 0.000 0.698 163 A CB 0.984 20.150 19.000 0.275 0.000 1.261 163 A HN 0.496 nan 8.150 nan 0.000 0.405 164 L N 1.982 122.716 121.223 -0.816 0.000 2.322 164 L HA 0.928 5.270 4.340 0.003 0.000 0.281 164 L C -1.781 174.336 176.870 -1.255 0.000 1.014 164 L CA -0.510 53.725 54.840 -1.009 0.000 0.815 164 L CB 0.852 41.966 42.059 -1.574 0.000 1.247 164 L HN 0.526 nan 8.230 nan 0.000 0.421 165 F N 3.519 123.167 119.950 -0.505 0.000 2.529 165 F HA 0.514 5.043 4.527 0.003 0.000 0.320 165 F C -0.236 175.218 175.800 -0.577 0.000 1.118 165 F CA -0.556 57.162 58.000 -0.470 0.000 0.915 165 F CB 1.606 40.487 39.000 -0.200 0.000 1.161 165 F HN 0.398 nan 8.300 nan 0.000 0.445 166 H N 4.969 123.918 119.070 -0.203 0.000 2.551 166 H HA 0.522 5.080 4.556 0.003 0.000 0.321 166 H C -0.583 174.784 175.328 0.066 0.000 1.028 166 H CA -0.520 55.510 56.048 -0.030 0.000 1.215 166 H CB 1.574 31.115 29.762 -0.369 0.000 1.414 166 H HN 0.406 nan 8.280 nan 0.000 0.480 167 M N 1.609 121.315 119.600 0.177 0.000 2.465 167 M HA 0.312 4.794 4.480 0.003 0.000 0.316 167 M C 0.772 177.327 176.300 0.424 0.000 1.121 167 M CA -0.802 54.556 55.300 0.097 0.000 0.934 167 M CB 2.205 34.361 32.600 -0.739 0.000 1.692 167 M HN 0.624 nan 8.290 nan 0.000 0.444 168 G N 0.443 109.562 108.800 0.532 0.000 2.372 168 G HA2 0.457 4.419 3.960 0.003 0.000 0.283 168 G HA3 0.457 4.419 3.960 0.003 0.000 0.283 168 G C 0.797 175.932 174.900 0.392 0.000 1.177 168 G CA -0.394 44.963 45.100 0.427 0.000 0.842 168 G HN 0.966 nan 8.290 nan 0.000 0.503 169 G N 0.472 109.458 108.800 0.309 0.000 2.598 169 G HA2 -0.039 3.923 3.960 0.003 0.000 0.215 169 G HA3 -0.039 3.923 3.960 0.003 0.000 0.215 169 G C 1.033 175.980 174.900 0.079 0.000 1.131 169 G CA 0.268 45.505 45.100 0.228 0.000 0.785 169 G HN 0.622 nan 8.290 nan 0.000 0.539 170 Q N 0.204 120.048 119.800 0.073 0.000 2.165 170 Q HA 0.118 4.460 4.340 0.003 0.000 0.245 170 Q C -0.826 175.133 176.000 -0.067 0.000 0.841 170 Q CA -0.407 55.390 55.803 -0.009 0.000 1.078 170 Q CB 0.913 29.722 28.738 0.118 0.000 1.169 170 Q HN 0.191 nan 8.270 nan 0.000 0.475 171 D N -0.079 120.314 120.400 -0.012 0.000 2.347 171 D HA 0.045 4.687 4.640 0.003 0.000 0.235 171 D C 0.138 176.401 176.300 -0.062 0.000 1.149 171 D CA -0.253 53.830 54.000 0.138 0.000 0.850 171 D CB 0.736 41.755 40.800 0.365 0.000 1.061 171 D HN 0.182 nan 8.370 nan 0.000 0.487 172 H N 2.788 121.914 119.070 0.094 0.000 2.547 172 H HA 0.116 4.674 4.556 0.003 0.000 0.266 172 H C 0.925 176.247 175.328 -0.009 0.000 0.988 172 H CA 0.173 56.230 56.048 0.015 0.000 1.147 172 H CB 0.063 29.793 29.762 -0.053 0.000 1.365 172 H HN 0.399 nan 8.280 nan 0.000 0.589 173 F N -0.149 119.875 119.950 0.123 0.000 2.451 173 F HA -0.034 4.495 4.527 0.003 0.000 0.299 173 F C 0.650 176.521 175.800 0.118 0.000 1.101 173 F CA 0.535 58.604 58.000 0.115 0.000 1.436 173 F CB 0.438 39.507 39.000 0.115 0.000 1.074 173 F HN -0.097 nan 8.300 nan 0.000 0.553 174 V N 2.103 122.190 119.914 0.288 0.000 2.315 174 V HA 0.260 4.382 4.120 0.003 0.000 0.265 174 V C -2.163 173.977 176.094 0.077 0.000 1.019 174 V CA -1.814 60.607 62.300 0.201 0.000 0.824 174 V CB 0.047 32.047 31.823 0.294 0.000 1.072 174 V HN -0.160 nan 8.190 nan 0.000 0.448 175 P HA 0.205 nan 4.420 nan 0.000 0.273 175 P C 1.106 178.383 177.300 -0.037 0.000 1.250 175 P CA 0.052 63.163 63.100 0.017 0.000 0.793 175 P CB 1.240 32.972 31.700 0.054 0.000 1.011 176 A N 2.306 125.092 122.820 -0.057 0.000 1.915 176 A HA -0.179 4.143 4.320 0.003 0.000 0.220 176 A C -0.443 177.069 177.584 -0.119 0.000 1.198 176 A CA 2.286 54.255 52.037 -0.112 0.000 0.647 176 A CB -2.610 16.336 19.000 -0.089 0.000 0.825 176 A HN 0.493 nan 8.150 nan 0.000 0.456 177 P HA -0.038 nan 4.420 nan 0.000 0.217 177 P C 1.647 178.904 177.300 -0.072 0.000 1.151 177 P CA 1.568 64.627 63.100 -0.067 0.000 0.828 177 P CB -0.087 31.591 31.700 -0.037 0.000 0.788 178 S N -0.388 115.282 115.700 -0.051 0.000 2.368 178 S HA -0.159 4.313 4.470 0.003 0.000 0.224 178 S C 2.050 176.602 174.600 -0.080 0.000 1.029 178 S CA 1.081 59.260 58.200 -0.035 0.000 0.988 178 S CB -0.664 62.549 63.200 0.021 0.000 0.838 178 S HN 0.155 nan 8.310 nan 0.000 0.462 179 R N 1.392 121.799 120.500 -0.154 0.000 2.091 179 R HA -0.161 4.181 4.340 0.003 0.000 0.238 179 R C 2.428 178.505 176.300 -0.372 0.000 1.136 179 R CA 1.806 57.670 56.100 -0.393 0.000 0.959 179 R CB -0.330 29.532 30.300 -0.730 0.000 0.856 179 R HN 0.487 nan 8.270 nan 0.000 0.437 180 Q N 0.349 119.985 119.800 -0.273 0.000 2.119 180 Q HA -0.139 4.203 4.340 0.003 0.000 0.201 180 Q C 2.188 178.107 176.000 -0.135 0.000 0.972 180 Q CA 1.374 57.050 55.803 -0.211 0.000 0.847 180 Q CB -0.015 28.628 28.738 -0.157 0.000 0.903 180 Q HN 0.469 nan 8.270 nan 0.000 0.433 181 L N 0.269 121.428 121.223 -0.106 0.000 2.017 181 L HA -0.211 4.131 4.340 0.003 0.000 0.208 181 L C 2.373 179.193 176.870 -0.084 0.000 1.073 181 L CA 1.099 55.896 54.840 -0.071 0.000 0.745 181 L CB -0.298 41.729 42.059 -0.053 0.000 0.894 181 L HN 0.298 nan 8.230 nan 0.000 0.432 182 I N -0.946 119.542 120.570 -0.137 0.000 2.226 182 I HA -0.282 3.890 4.170 0.003 0.000 0.245 182 I C 2.468 178.455 176.117 -0.217 0.000 1.100 182 I CA 1.460 62.583 61.300 -0.295 0.000 1.374 182 I CB -0.491 37.295 38.000 -0.356 0.000 1.057 182 I HN 0.242 nan 8.210 nan 0.000 0.413 183 T N 0.126 114.639 114.554 -0.068 0.000 2.746 183 T HA -0.179 4.173 4.350 0.003 0.000 0.267 183 T C 1.762 176.477 174.700 0.025 0.000 1.039 183 T CA 1.460 63.575 62.100 0.026 0.000 1.142 183 T CB -0.214 68.621 68.868 -0.056 0.000 0.866 183 T HN 0.418 nan 8.240 nan 0.000 0.444 184 E N 0.209 120.403 120.200 -0.010 0.000 2.107 184 E HA 0.010 4.362 4.350 0.003 0.000 0.191 184 E C 2.535 179.171 176.600 0.060 0.000 0.982 184 E CA 0.745 57.155 56.400 0.016 0.000 0.809 184 E CB -0.249 29.448 29.700 -0.006 0.000 0.756 184 E HN 0.511 nan 8.360 nan 0.000 0.459 185 G N 0.634 109.480 108.800 0.077 0.000 2.394 185 G HA2 -0.202 3.760 3.960 0.003 0.000 0.214 185 G HA3 -0.202 3.760 3.960 0.003 0.000 0.214 185 G C 1.163 176.213 174.900 0.249 0.000 1.176 185 G CA 0.164 45.346 45.100 0.137 0.000 0.786 185 G HN 0.104 nan 8.290 nan 0.000 0.533 186 F N 2.020 121.952 119.950 -0.029 0.000 2.293 186 F HA 0.094 4.623 4.527 0.003 0.000 0.300 186 F C 2.769 178.575 175.800 0.010 0.000 1.086 186 F CA 0.282 58.270 58.000 -0.020 0.000 1.375 186 F CB -0.719 38.243 39.000 -0.062 0.000 1.045 186 F HN 0.179 nan 8.300 nan 0.000 0.516 187 G N -0.722 108.202 108.800 0.207 0.000 2.498 187 G HA2 -0.091 3.871 3.960 0.003 0.000 0.219 187 G HA3 -0.091 3.871 3.960 0.003 0.000 0.219 187 G C 1.773 176.722 174.900 0.081 0.000 1.119 187 G CA 0.694 45.864 45.100 0.117 0.000 0.766 187 G HN 0.416 nan 8.290 nan 0.000 0.552 188 A N -0.344 122.524 122.820 0.081 0.000 2.169 188 A HA 0.180 4.502 4.320 0.003 0.000 0.212 188 A C 1.083 178.690 177.584 0.038 0.000 1.153 188 A CA 0.227 52.295 52.037 0.052 0.000 0.756 188 A CB -0.009 19.019 19.000 0.047 0.000 0.813 188 A HN 0.294 nan 8.150 nan 0.000 0.471 189 N N -0.363 118.360 118.700 0.039 0.000 2.483 189 N HA 0.348 5.090 4.740 0.003 0.000 0.267 189 N C -2.726 172.801 175.510 0.028 0.000 0.998 189 N CA -2.036 51.024 53.050 0.018 0.000 0.918 189 N CB 1.860 40.342 38.487 -0.008 0.000 1.215 189 N HN -0.178 nan 8.380 nan 0.000 0.500 190 P HA 0.065 nan 4.420 nan 0.000 0.234 190 P C 1.219 178.550 177.300 0.052 0.000 1.167 190 P CA 0.599 63.723 63.100 0.040 0.000 0.763 190 P CB 0.454 32.174 31.700 0.034 0.000 0.835 191 L N -1.867 119.381 121.223 0.042 0.000 2.395 191 L HA 0.010 4.352 4.340 0.003 0.000 0.218 191 L C 0.983 177.910 176.870 0.095 0.000 1.130 191 L CA 0.372 55.252 54.840 0.066 0.000 0.826 191 L CB -0.311 41.765 42.059 0.029 0.000 0.941 191 L HN -0.015 nan 8.230 nan 0.000 0.451 192 L N 0.034 121.294 121.223 0.061 0.000 2.307 192 L HA 0.334 4.676 4.340 0.003 0.000 0.282 192 L C -0.345 176.585 176.870 0.100 0.000 1.051 192 L CA -0.159 54.728 54.840 0.078 0.000 0.804 192 L CB 1.376 43.386 42.059 -0.081 0.000 1.197 192 L HN 0.075 nan 8.230 nan 0.000 0.431 193 Q N 2.445 122.303 119.800 0.097 0.000 2.356 193 Q HA 0.627 4.969 4.340 0.003 0.000 0.270 193 Q C -1.455 174.534 176.000 -0.018 0.000 1.058 193 Q CA -0.541 55.247 55.803 -0.024 0.000 0.802 193 Q CB 3.593 32.252 28.738 -0.131 0.000 1.303 193 Q HN 0.409 nan 8.270 nan 0.000 0.444 194 V N 3.240 123.069 119.914 -0.143 0.000 2.686 194 V HA 0.486 4.607 4.120 0.003 0.000 0.306 194 V C -1.537 174.269 176.094 -0.480 0.000 1.065 194 V CA -0.386 61.784 62.300 -0.216 0.000 0.894 194 V CB 1.827 33.564 31.823 -0.143 0.000 1.004 194 V HN 0.811 nan 8.190 nan 0.000 0.424 195 H N 4.165 123.032 119.070 -0.338 0.000 2.572 195 H HA 0.440 4.998 4.556 0.003 0.000 0.359 195 H C -1.542 173.422 175.328 -0.606 0.000 1.134 195 H CA -0.269 55.576 56.048 -0.338 0.000 1.187 195 H CB 1.790 31.429 29.762 -0.205 0.000 1.597 195 H HN 0.717 nan 8.280 nan 0.000 0.524 196 W N 1.892 123.108 121.300 -0.139 0.000 2.573 196 W HA 0.323 4.985 4.660 0.003 0.000 0.326 196 W C -0.800 175.497 176.519 -0.370 0.000 1.049 196 W CA -0.641 56.642 57.345 -0.103 0.000 1.220 196 W CB 0.829 30.250 29.460 -0.065 0.000 1.373 196 W HN 0.435 nan 8.180 nan 0.000 0.507 197 Y N 2.950 123.311 120.300 0.101 0.000 2.587 197 Y HA 0.167 4.719 4.550 0.003 0.000 0.328 197 Y C 1.387 177.257 175.900 -0.051 0.000 0.980 197 Y CA -0.797 57.250 58.100 -0.088 0.000 1.272 197 Y CB 0.757 38.955 38.460 -0.437 0.000 1.094 197 Y HN 0.429 nan 8.280 nan 0.000 0.503 198 E N 1.299 121.524 120.200 0.043 0.000 2.209 198 E HA -0.150 4.202 4.350 0.003 0.000 0.196 198 E C 0.530 177.147 176.600 0.028 0.000 0.993 198 E CA 1.073 57.501 56.400 0.046 0.000 0.819 198 E CB 0.249 29.959 29.700 0.017 0.000 0.745 198 E HN 0.682 nan 8.360 nan 0.000 0.477 199 E N -0.087 120.112 120.200 -0.001 0.000 2.437 199 E HA 0.330 4.682 4.350 0.003 0.000 0.195 199 E C -0.045 176.534 176.600 -0.035 0.000 1.029 199 E CA -0.164 56.229 56.400 -0.012 0.000 0.948 199 E CB 0.618 30.301 29.700 -0.027 0.000 1.082 199 E HN 0.069 nan 8.360 nan 0.000 0.456 200 A N 0.073 122.864 122.820 -0.048 0.000 2.401 200 A HA 0.771 5.093 4.320 0.003 0.000 0.310 200 A C 0.418 178.043 177.584 0.067 0.000 1.075 200 A CA -0.232 51.754 52.037 -0.086 0.000 0.746 200 A CB 1.651 20.338 19.000 -0.521 0.000 1.277 200 A HN 0.141 nan 8.150 nan 0.000 0.425 201 G N -0.685 108.200 108.800 0.141 0.000 2.890 201 G HA2 0.481 4.443 3.960 0.003 0.000 0.189 201 G HA3 0.481 4.443 3.960 0.003 0.000 0.189 201 G C -0.228 174.826 174.900 0.257 0.000 1.342 201 G CA -0.397 44.826 45.100 0.204 0.000 1.026 201 G HN 0.956 nan 8.290 nan 0.000 0.579 202 H N -0.705 118.425 119.070 0.100 0.000 2.745 202 H HA 0.297 4.855 4.556 0.003 0.000 0.373 202 H C 1.130 176.187 175.328 -0.453 0.000 1.226 202 H CA 1.249 57.227 56.048 -0.117 0.000 1.435 202 H CB 0.572 30.421 29.762 0.145 0.000 1.461 202 H HN 0.441 nan 8.280 nan 0.000 0.616 203 S N 1.876 116.614 115.700 -1.604 0.000 3.533 203 S HA -0.281 4.191 4.470 0.003 0.000 0.347 203 S C 0.915 175.192 174.600 -0.538 0.000 1.101 203 S CA 0.897 58.459 58.200 -1.064 0.000 1.009 203 S CB -2.186 60.801 63.200 -0.354 0.000 0.916 203 S HN 0.696 nan 8.310 nan 0.000 0.496 204 F N -0.551 119.147 119.950 -0.420 0.000 2.604 204 F HA 0.528 5.057 4.527 0.003 0.000 0.298 204 F C 1.681 177.512 175.800 0.051 0.000 1.131 204 F CA 0.219 58.153 58.000 -0.110 0.000 1.457 204 F CB -0.547 38.393 39.000 -0.100 0.000 1.095 204 F HN 0.296 nan 8.300 nan 0.000 0.574 205 A N 0.602 123.336 122.820 -0.143 0.000 2.308 205 A HA 0.196 4.518 4.320 0.003 0.000 0.217 205 A C 1.174 178.768 177.584 0.017 0.000 1.216 205 A CA -0.422 51.633 52.037 0.029 0.000 0.864 205 A CB -0.422 18.480 19.000 -0.164 0.000 0.902 205 A HN 0.351 nan 8.150 nan 0.000 0.499 206 R N 1.087 121.483 120.500 -0.173 0.000 2.202 206 R HA 0.229 4.571 4.340 0.003 0.000 0.334 206 R C 1.209 177.306 176.300 -0.338 0.000 1.036 206 R CA 0.636 56.468 56.100 -0.447 0.000 0.878 206 R CB 0.474 30.217 30.300 -0.929 0.000 1.067 206 R HN 0.326 nan 8.270 nan 0.000 0.457 207 T N -0.218 114.004 114.554 -0.552 0.000 2.881 207 T HA -0.178 4.173 4.350 0.003 0.000 0.270 207 T C 1.543 175.882 174.700 -0.603 0.000 1.068 207 T CA 1.486 62.927 62.100 -1.098 0.000 1.131 207 T CB -0.140 68.273 68.868 -0.758 0.000 0.871 207 T HN 0.575 nan 8.240 nan 0.000 0.479 208 S N 0.297 115.779 115.700 -0.363 0.000 2.593 208 S HA 0.260 4.732 4.470 0.003 0.000 0.217 208 S C 0.834 175.318 174.600 -0.192 0.000 0.966 208 S CA -0.384 57.671 58.200 -0.242 0.000 0.914 208 S CB -0.266 62.810 63.200 -0.207 0.000 0.776 208 S HN 0.435 nan 8.310 nan 0.000 0.523 209 S N 1.690 117.285 115.700 -0.175 0.000 2.562 209 S HA 0.367 4.838 4.470 0.003 0.000 0.275 209 S C 1.343 175.939 174.600 -0.006 0.000 1.281 209 S CA -0.087 58.052 58.200 -0.103 0.000 1.045 209 S CB 1.095 64.236 63.200 -0.099 0.000 0.962 209 S HN 0.544 nan 8.310 nan 0.000 0.503 210 S N 2.612 118.313 115.700 0.001 0.000 2.447 210 S HA -0.051 4.421 4.470 0.003 0.000 0.233 210 S C 0.638 175.275 174.600 0.063 0.000 1.006 210 S CA 0.859 59.078 58.200 0.032 0.000 0.957 210 S CB -0.229 62.986 63.200 0.025 0.000 0.773 210 S HN 0.757 nan 8.310 nan 0.000 0.507 211 D N 0.247 120.687 120.400 0.066 0.000 2.325 211 D HA 0.167 4.809 4.640 0.003 0.000 0.225 211 D C -0.143 176.227 176.300 0.118 0.000 1.096 211 D CA -0.178 53.871 54.000 0.081 0.000 0.844 211 D CB -0.309 40.536 40.800 0.075 0.000 0.925 211 D HN 0.527 nan 8.370 nan 0.000 0.513 212 Y N 1.434 121.729 120.300 -0.009 0.000 2.610 212 Y HA 0.124 4.676 4.550 0.003 0.000 0.332 212 Y C -0.355 175.574 175.900 0.048 0.000 1.201 212 Y CA -0.040 58.065 58.100 0.007 0.000 1.465 212 Y CB 0.520 38.960 38.460 -0.032 0.000 1.283 212 Y HN -0.314 nan 8.280 nan 0.000 0.563 213 V N 8.019 127.594 119.914 -0.566 0.000 2.419 213 V HA 0.370 4.492 4.120 0.003 0.000 0.287 213 V C 0.669 176.296 176.094 -0.778 0.000 1.017 213 V CA -0.162 61.831 62.300 -0.512 0.000 0.844 213 V CB 0.680 32.356 31.823 -0.245 0.000 1.011 213 V HN 1.039 nan 8.190 nan 0.000 0.429 214 A N 3.822 126.160 122.820 -0.803 0.000 1.933 214 A HA -0.113 4.209 4.320 0.003 0.000 0.218 214 A C 2.313 179.765 177.584 -0.220 0.000 1.175 214 A CA 2.217 53.923 52.037 -0.553 0.000 0.628 214 A CB -0.296 18.625 19.000 -0.131 0.000 0.814 214 A HN 0.995 nan 8.150 nan 0.000 0.444 215 S N 0.189 115.789 115.700 -0.167 0.000 2.368 215 S HA 0.059 4.531 4.470 0.003 0.000 0.224 215 S C 2.105 176.666 174.600 -0.066 0.000 1.029 215 S CA 1.253 59.408 58.200 -0.075 0.000 0.988 215 S CB -0.682 62.485 63.200 -0.054 0.000 0.838 215 S HN 0.856 nan 8.310 nan 0.000 0.462 216 A N 2.106 124.841 122.820 -0.142 0.000 1.929 216 A HA 0.425 4.747 4.320 0.003 0.000 0.216 216 A C 2.519 180.035 177.584 -0.112 0.000 1.176 216 A CA 1.474 53.392 52.037 -0.199 0.000 0.628 216 A CB -1.416 17.197 19.000 -0.646 0.000 0.816 216 A HN 0.805 nan 8.150 nan 0.000 0.444 217 A N 0.048 122.896 122.820 0.046 0.000 1.908 217 A HA 0.117 4.439 4.320 0.003 0.000 0.218 217 A C 2.484 180.104 177.584 0.061 0.000 1.181 217 A CA 2.175 54.324 52.037 0.187 0.000 0.627 217 A CB -0.962 18.132 19.000 0.157 0.000 0.818 217 A HN 1.012 nan 8.150 nan 0.000 0.445 218 A N -0.681 122.156 122.820 0.029 0.000 1.898 218 A HA 0.024 4.346 4.320 0.003 0.000 0.216 218 A C 2.124 179.740 177.584 0.053 0.000 1.181 218 A CA 1.662 53.725 52.037 0.044 0.000 0.620 218 A CB -0.594 18.433 19.000 0.045 0.000 0.819 218 A HN 0.679 nan 8.150 nan 0.000 0.442 219 L N -0.193 121.060 121.223 0.049 0.000 2.046 219 L HA -0.030 4.312 4.340 0.003 0.000 0.208 219 L C 2.633 179.530 176.870 0.045 0.000 1.077 219 L CA 2.150 57.040 54.840 0.083 0.000 0.747 219 L CB -0.840 41.316 42.059 0.162 0.000 0.896 219 L HN 0.338 nan 8.230 nan 0.000 0.432 220 A N -0.400 122.362 122.820 -0.096 0.000 1.877 220 A HA -0.212 4.109 4.320 0.003 0.000 0.216 220 A C 2.093 179.511 177.584 -0.276 0.000 1.186 220 A CA 1.822 53.572 52.037 -0.478 0.000 0.620 220 A CB -0.816 17.690 19.000 -0.823 0.000 0.822 220 A HN 0.578 nan 8.150 nan 0.000 0.443 221 N N 0.304 119.002 118.700 -0.003 0.000 2.166 221 N HA -0.178 4.564 4.740 0.003 0.000 0.186 221 N C 1.765 177.470 175.510 0.326 0.000 1.019 221 N CA 1.673 54.866 53.050 0.238 0.000 0.856 221 N CB -0.438 38.119 38.487 0.117 0.000 0.993 221 N HN 0.860 nan 8.380 nan 0.000 0.426 222 E N 0.920 121.240 120.200 0.200 0.000 2.152 222 E HA -0.104 4.247 4.350 0.003 0.000 0.192 222 E C 1.749 178.456 176.600 0.178 0.000 0.983 222 E CA 0.683 57.201 56.400 0.196 0.000 0.818 222 E CB -0.167 29.617 29.700 0.140 0.000 0.758 222 E HN 0.245 nan 8.360 nan 0.000 0.467 223 R N 0.451 121.038 120.500 0.145 0.000 2.092 223 R HA -0.031 4.311 4.340 0.003 0.000 0.231 223 R C 2.420 178.864 176.300 0.240 0.000 1.119 223 R CA 1.872 58.072 56.100 0.166 0.000 0.970 223 R CB -0.346 30.044 30.300 0.150 0.000 0.864 223 R HN 0.201 nan 8.270 nan 0.000 0.440 224 T N 1.586 116.302 114.554 0.271 0.000 2.708 224 T HA -0.094 4.258 4.350 0.003 0.000 0.266 224 T C 1.825 176.683 174.700 0.264 0.000 1.037 224 T CA 1.096 63.386 62.100 0.317 0.000 1.146 224 T CB -0.121 69.016 68.868 0.448 0.000 0.865 224 T HN 0.130 nan 8.240 nan 0.000 0.435 225 L N 0.740 122.101 121.223 0.229 0.000 2.093 225 L HA -0.088 4.254 4.340 0.003 0.000 0.208 225 L C 2.403 179.372 176.870 0.166 0.000 1.085 225 L CA 1.039 55.960 54.840 0.135 0.000 0.755 225 L CB -0.517 41.624 42.059 0.137 0.000 0.904 225 L HN 0.154 nan 8.230 nan 0.000 0.435 226 D N -0.370 120.143 120.400 0.188 0.000 2.178 226 D HA -0.181 4.461 4.640 0.003 0.000 0.202 226 D C 1.881 178.298 176.300 0.194 0.000 0.974 226 D CA 1.051 55.151 54.000 0.167 0.000 0.841 226 D CB -0.041 40.855 40.800 0.159 0.000 0.953 226 D HN 0.212 nan 8.370 nan 0.000 0.478 227 F N 0.894 120.885 119.950 0.068 0.000 2.206 227 F HA 0.020 4.548 4.527 0.003 0.000 0.298 227 F C 1.916 177.735 175.800 0.032 0.000 1.090 227 F CA 0.870 58.899 58.000 0.047 0.000 1.323 227 F CB -0.024 38.996 39.000 0.035 0.000 1.028 227 F HN -0.136 nan 8.300 nan 0.000 0.492 228 L N -0.500 120.776 121.223 0.089 0.000 2.418 228 L HA 0.080 4.422 4.340 0.003 0.000 0.218 228 L C 2.612 179.538 176.870 0.094 0.000 1.125 228 L CA 0.619 55.442 54.840 -0.028 0.000 0.835 228 L CB -0.918 41.054 42.059 -0.145 0.000 0.953 228 L HN 0.168 nan 8.230 nan 0.000 0.454 229 A N 1.149 124.044 122.820 0.124 0.000 1.948 229 A HA -0.131 4.191 4.320 0.003 0.000 0.220 229 A C -0.152 177.451 177.584 0.032 0.000 1.177 229 A CA 1.516 53.623 52.037 0.117 0.000 0.636 229 A CB -1.600 17.447 19.000 0.077 0.000 0.815 229 A HN 0.272 nan 8.150 nan 0.000 0.449 230 P HA -0.104 nan 4.420 nan 0.000 0.221 230 P C 1.079 178.357 177.300 -0.036 0.000 1.145 230 P CA 0.689 63.766 63.100 -0.039 0.000 0.795 230 P CB -0.144 31.512 31.700 -0.073 0.000 0.775 231 L N -1.002 120.211 121.223 -0.016 0.000 2.465 231 L HA -0.108 4.234 4.340 0.003 0.000 0.224 231 L C 2.154 179.015 176.870 -0.015 0.000 1.145 231 L CA 1.003 55.841 54.840 -0.003 0.000 0.834 231 L CB -0.873 41.216 42.059 0.050 0.000 0.944 231 L HN 0.056 nan 8.230 nan 0.000 0.451 232 Q N -0.412 119.364 119.800 -0.041 0.000 2.488 232 Q HA 0.003 4.345 4.340 0.003 0.000 0.211 232 Q C 0.386 176.337 176.000 -0.082 0.000 0.967 232 Q CA 0.137 55.873 55.803 -0.113 0.000 0.926 232 Q CB 0.243 28.877 28.738 -0.174 0.000 0.992 232 Q HN 0.414 nan 8.270 nan 0.000 0.506 233 S N 0.000 115.667 115.700 -0.055 0.000 2.498 233 S HA 0.000 4.472 4.470 0.003 0.000 0.327 233 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 233 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517