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 1zi9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQDIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYSLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS GYVASAAALA 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 0.982 122.220 121.223 0.025 0.000 2.283 2 L HA 0.766 5.108 4.340 0.003 0.000 0.259 2 L C 0.189 177.071 176.870 0.020 0.000 1.027 2 L CA -0.960 53.896 54.840 0.026 0.000 0.828 2 L CB 2.417 44.498 42.059 0.037 0.000 1.380 2 L HN 0.830 nan 8.230 nan 0.000 0.425 3 T N 0.680 115.246 114.554 0.019 0.000 2.737 3 T HA 0.143 4.495 4.350 0.003 0.000 0.296 3 T C -0.120 174.592 174.700 0.019 0.000 0.922 3 T CA -0.366 61.746 62.100 0.021 0.000 1.079 3 T CB 0.224 69.110 68.868 0.031 0.000 0.892 3 T HN 0.397 nan 8.240 nan 0.000 0.514 4 E N 1.506 121.716 120.200 0.017 0.000 2.452 4 E HA 0.279 4.631 4.350 0.003 0.000 0.261 4 E C 1.332 177.941 176.600 0.014 0.000 0.987 4 E CA 0.711 57.119 56.400 0.014 0.000 0.926 4 E CB 0.365 30.073 29.700 0.014 0.000 0.934 4 E HN 0.967 nan 8.360 nan 0.000 0.452 5 G N 3.099 111.903 108.800 0.006 0.000 2.253 5 G HA2 -0.243 3.719 3.960 0.003 0.000 0.251 5 G HA3 -0.243 3.719 3.960 0.003 0.000 0.251 5 G C 0.292 175.191 174.900 -0.002 0.000 0.998 5 G CA -0.275 44.828 45.100 0.005 0.000 0.621 5 G HN 0.453 nan 8.290 nan 0.000 0.524 6 I N 1.820 122.386 120.570 -0.007 0.000 2.416 6 I HA 0.569 4.741 4.170 0.003 0.000 0.288 6 I C 0.449 176.492 176.117 -0.124 0.000 1.051 6 I CA 0.168 61.448 61.300 -0.033 0.000 1.375 6 I CB 1.068 39.051 38.000 -0.029 0.000 1.407 6 I HN 0.178 nan 8.210 nan 0.000 0.516 7 S N 7.404 122.998 115.700 -0.178 0.000 2.547 7 S HA 0.759 5.231 4.470 0.003 0.000 0.281 7 S C -0.843 173.503 174.600 -0.423 0.000 1.118 7 S CA -0.556 57.475 58.200 -0.281 0.000 0.947 7 S CB 1.245 64.337 63.200 -0.179 0.000 1.053 7 S HN 0.400 nan 8.310 nan 0.000 0.482 8 I N 3.225 123.361 120.570 -0.724 0.000 2.608 8 I HA 0.472 4.644 4.170 0.003 0.000 0.295 8 I C -0.347 175.228 176.117 -0.904 0.000 1.049 8 I CA -0.658 60.144 61.300 -0.831 0.000 1.063 8 I CB 2.273 39.595 38.000 -1.130 0.000 1.248 8 I HN 0.558 nan 8.210 nan 0.000 0.424 9 Q N 3.480 123.019 119.800 -0.434 0.000 2.333 9 Q HA 0.434 4.776 4.340 0.003 0.000 0.267 9 Q C -0.941 175.048 176.000 -0.019 0.000 1.012 9 Q CA -0.360 55.305 55.803 -0.229 0.000 0.824 9 Q CB 2.153 30.817 28.738 -0.124 0.000 1.290 9 Q HN 0.711 nan 8.270 nan 0.000 0.449 10 S N 1.866 117.669 115.700 0.172 0.000 2.632 10 S HA 0.075 4.547 4.470 0.003 0.000 0.267 10 S C 0.604 175.321 174.600 0.195 0.000 1.276 10 S CA -0.341 58.033 58.200 0.291 0.000 0.998 10 S CB 0.410 63.873 63.200 0.439 0.000 0.953 10 S HN 0.754 nan 8.310 nan 0.000 0.547 11 Y N 2.175 122.530 120.300 0.092 0.000 2.193 11 Y HA -0.225 4.327 4.550 0.003 0.000 0.285 11 Y C 1.899 177.837 175.900 0.063 0.000 1.166 11 Y CA 2.640 60.775 58.100 0.058 0.000 1.181 11 Y CB -0.214 38.272 38.460 0.042 0.000 0.976 11 Y HN 0.816 nan 8.280 nan 0.000 0.520 12 D N -1.364 119.164 120.400 0.212 0.000 2.363 12 D HA 0.100 4.742 4.640 0.003 0.000 0.226 12 D C 1.790 178.128 176.300 0.062 0.000 1.020 12 D CA 0.971 55.047 54.000 0.126 0.000 0.892 12 D CB -0.265 40.643 40.800 0.180 0.000 0.900 12 D HN 0.529 nan 8.370 nan 0.000 0.531 13 G N -0.135 108.697 108.800 0.053 0.000 2.254 13 G HA2 -0.285 3.677 3.960 0.003 0.000 0.225 13 G HA3 -0.285 3.677 3.960 0.003 0.000 0.225 13 G C 0.174 175.131 174.900 0.096 0.000 1.003 13 G CA 0.124 45.247 45.100 0.039 0.000 0.622 13 G HN 0.745 nan 8.290 nan 0.000 0.507 14 H N 2.265 121.380 119.070 0.076 0.000 2.928 14 H HA 0.514 5.071 4.556 0.003 0.000 0.338 14 H C 0.849 176.264 175.328 0.145 0.000 1.047 14 H CA 1.391 57.510 56.048 0.117 0.000 1.435 14 H CB 0.641 30.496 29.762 0.154 0.000 1.428 14 H HN 0.470 nan 8.280 nan 0.000 0.590 15 T N 3.267 117.545 114.554 -0.459 0.000 2.918 15 T HA 0.611 4.963 4.350 0.003 0.000 0.286 15 T C -0.727 173.649 174.700 -0.540 0.000 1.026 15 T CA -0.731 61.083 62.100 -0.476 0.000 1.031 15 T CB 1.218 69.913 68.868 -0.288 0.000 1.046 15 T HN 0.569 nan 8.240 nan 0.000 0.479 16 F N -1.543 118.198 119.950 -0.348 0.000 2.668 16 F HA 0.815 5.343 4.527 0.003 0.000 0.309 16 F C 0.053 175.776 175.800 -0.129 0.000 1.117 16 F CA -1.426 56.454 58.000 -0.201 0.000 0.951 16 F CB 0.773 39.722 39.000 -0.085 0.000 1.323 16 F HN 0.915 nan 8.300 nan 0.000 0.451 17 G N -0.083 108.781 108.800 0.107 0.000 2.557 17 G HA2 0.794 4.756 3.960 0.003 0.000 0.292 17 G HA3 0.794 4.756 3.960 0.003 0.000 0.292 17 G C -1.406 173.556 174.900 0.104 0.000 1.237 17 G CA -0.376 44.740 45.100 0.027 0.000 0.978 17 G HN 1.433 nan 8.290 nan 0.000 0.498 18 A N -1.303 121.533 122.820 0.027 0.000 2.608 18 A HA 0.568 4.890 4.320 0.003 0.000 0.292 18 A C -1.660 175.939 177.584 0.025 0.000 1.066 18 A CA -0.585 51.476 52.037 0.040 0.000 0.676 18 A CB 1.575 20.572 19.000 -0.006 0.000 1.277 18 A HN 1.303 nan 8.150 nan 0.000 0.413 19 L N 1.590 122.831 121.223 0.029 0.000 2.264 19 L HA 0.721 5.063 4.340 0.003 0.000 0.289 19 L C -0.935 175.950 176.870 0.024 0.000 1.044 19 L CA -0.099 54.752 54.840 0.018 0.000 0.807 19 L CB 1.190 43.251 42.059 0.003 0.000 1.192 19 L HN 0.494 nan 8.230 nan 0.000 0.425 20 V N 4.103 124.034 119.914 0.028 0.000 2.680 20 V HA 0.800 4.922 4.120 0.003 0.000 0.309 20 V C 0.324 176.401 176.094 -0.028 0.000 1.052 20 V CA -0.411 61.909 62.300 0.033 0.000 0.908 20 V CB 1.763 33.651 31.823 0.109 0.000 1.001 20 V HN 0.886 nan 8.190 nan 0.000 0.431 21 G N 1.990 110.736 108.800 -0.090 0.000 2.675 21 G HA2 0.549 4.511 3.960 0.003 0.000 0.297 21 G HA3 0.549 4.511 3.960 0.003 0.000 0.297 21 G C -0.136 174.584 174.900 -0.300 0.000 1.399 21 G CA -0.277 44.740 45.100 -0.139 0.000 0.981 21 G HN 0.847 nan 8.290 nan 0.000 0.519 22 S N 3.439 118.935 115.700 -0.340 0.000 2.593 22 S HA 0.605 5.077 4.470 0.003 0.000 0.269 22 S C -2.061 172.349 174.600 -0.317 0.000 1.334 22 S CA -0.973 56.897 58.200 -0.550 0.000 1.015 22 S CB 1.695 64.734 63.200 -0.268 0.000 0.912 22 S HN 0.498 nan 8.310 nan 0.000 0.541 23 P HA 0.333 nan 4.420 nan 0.000 0.281 23 P C 0.600 177.843 177.300 -0.095 0.000 1.249 23 P CA -0.517 62.490 63.100 -0.154 0.000 0.810 23 P CB 1.084 32.716 31.700 -0.114 0.000 1.008 24 A N 2.483 125.254 122.820 -0.081 0.000 1.908 24 A HA -0.137 4.185 4.320 0.003 0.000 0.218 24 A C 1.121 178.677 177.584 -0.046 0.000 1.181 24 A CA 1.548 53.550 52.037 -0.058 0.000 0.627 24 A CB -0.549 18.417 19.000 -0.057 0.000 0.818 24 A HN 0.621 nan 8.150 nan 0.000 0.445 25 K N -0.592 119.777 120.400 -0.053 0.000 2.443 25 K HA 0.630 4.952 4.320 0.003 0.000 0.252 25 K C -1.350 175.231 176.600 -0.031 0.000 0.933 25 K CA -0.083 56.181 56.287 -0.039 0.000 0.792 25 K CB 1.840 34.311 32.500 -0.048 0.000 1.185 25 K HN 0.203 nan 8.250 nan 0.000 0.425 26 A N 4.406 127.223 122.820 -0.006 0.000 2.337 26 A HA 0.712 5.034 4.320 0.003 0.000 0.331 26 A C -2.366 175.220 177.584 0.002 0.000 1.137 26 A CA -1.351 50.697 52.037 0.018 0.000 0.807 26 A CB 0.560 19.595 19.000 0.058 0.000 1.250 26 A HN 0.722 nan 8.150 nan 0.000 0.468 27 P HA 0.632 nan 4.420 nan 0.000 0.276 27 P C -0.693 176.609 177.300 0.003 0.000 1.252 27 P CA -0.104 63.007 63.100 0.019 0.000 0.802 27 P CB 1.590 33.291 31.700 0.002 0.000 1.035 28 A N 1.644 124.481 122.820 0.029 0.000 2.572 28 A HA 0.710 5.032 4.320 0.003 0.000 0.295 28 A C -2.926 174.682 177.584 0.040 0.000 1.072 28 A CA -1.613 50.416 52.037 -0.014 0.000 0.691 28 A CB 1.344 20.311 19.000 -0.055 0.000 1.291 28 A HN 0.391 nan 8.150 nan 0.000 0.404 29 P HA 0.373 nan 4.420 nan 0.000 0.272 29 P C -0.637 176.778 177.300 0.191 0.000 1.223 29 P CA 0.001 63.166 63.100 0.108 0.000 0.784 29 P CB 0.927 32.714 31.700 0.144 0.000 0.923 30 V N 3.717 123.732 119.914 0.167 0.000 2.459 30 V HA 0.324 4.446 4.120 0.003 0.000 0.295 30 V C 0.352 176.516 176.094 0.116 0.000 1.029 30 V CA -0.677 61.726 62.300 0.171 0.000 0.874 30 V CB 1.601 33.543 31.823 0.198 0.000 0.985 30 V HN 0.364 nan 8.190 nan 0.000 0.438 31 I N 4.822 125.436 120.570 0.074 0.000 2.339 31 I HA 0.355 4.526 4.170 0.003 0.000 0.290 31 I C 0.076 176.215 176.117 0.037 0.000 0.994 31 I CA -0.586 60.715 61.300 0.002 0.000 1.191 31 I CB 1.641 39.565 38.000 -0.126 0.000 1.343 31 I HN 0.254 nan 8.210 nan 0.000 0.458 32 V N 7.771 127.716 119.914 0.052 0.000 2.488 32 V HA 0.284 4.406 4.120 0.003 0.000 0.277 32 V C 0.445 176.569 176.094 0.050 0.000 1.046 32 V CA -0.276 62.066 62.300 0.069 0.000 0.986 32 V CB 1.330 33.204 31.823 0.086 0.000 0.989 32 V HN 0.417 nan 8.190 nan 0.000 0.475 33 I N 4.430 125.030 120.570 0.050 0.000 2.339 33 I HA 0.558 4.730 4.170 0.003 0.000 0.290 33 I C 0.468 176.615 176.117 0.050 0.000 0.994 33 I CA -0.347 60.988 61.300 0.058 0.000 1.191 33 I CB 1.578 39.611 38.000 0.054 0.000 1.343 33 I HN 0.646 nan 8.210 nan 0.000 0.458 34 A N 6.940 129.791 122.820 0.051 0.000 2.269 34 A HA 0.423 4.745 4.320 0.003 0.000 0.302 34 A C 0.137 177.738 177.584 0.027 0.000 1.266 34 A CA -0.620 51.428 52.037 0.018 0.000 0.894 34 A CB 0.247 19.256 19.000 0.016 0.000 1.147 34 A HN 0.789 nan 8.150 nan 0.000 0.537 35 Q N 2.228 122.000 119.800 -0.047 0.000 2.540 35 Q HA 0.211 4.553 4.340 0.003 0.000 0.256 35 Q C -0.254 175.684 176.000 -0.102 0.000 1.084 35 Q CA 0.172 55.935 55.803 -0.067 0.000 0.956 35 Q CB 0.315 28.941 28.738 -0.187 0.000 1.303 35 Q HN 0.759 nan 8.270 nan 0.000 0.509 36 D N 0.980 121.359 120.400 -0.035 0.000 2.425 36 D HA 0.012 4.654 4.640 0.003 0.000 0.274 36 D C 1.106 177.190 176.300 -0.358 0.000 1.242 36 D CA -0.287 53.644 54.000 -0.116 0.000 1.060 36 D CB 0.169 41.010 40.800 0.068 0.000 1.112 36 D HN 0.752 nan 8.370 nan 0.000 0.561 37 I N -3.786 116.426 120.570 -0.595 0.000 3.550 37 I HA 0.148 4.320 4.170 0.003 0.000 0.295 37 I C 0.281 176.063 176.117 -0.557 0.000 1.291 37 I CA 0.155 61.026 61.300 -0.715 0.000 1.298 37 I CB -0.558 36.844 38.000 -0.997 0.000 1.026 37 I HN 0.019 nan 8.210 nan 0.000 0.491 38 F N 2.308 122.220 119.950 -0.064 0.000 2.664 38 F HA 0.565 5.094 4.527 0.003 0.000 0.303 38 F C 1.567 177.414 175.800 0.078 0.000 1.092 38 F CA 0.280 58.294 58.000 0.024 0.000 1.305 38 F CB -0.199 38.777 39.000 -0.040 0.000 1.054 38 F HN 0.322 nan 8.300 nan 0.000 0.565 39 G N 0.154 109.019 108.800 0.107 0.000 2.615 39 G HA2 -0.179 3.783 3.960 0.003 0.000 0.218 39 G HA3 -0.179 3.783 3.960 0.003 0.000 0.218 39 G C -0.847 174.073 174.900 0.034 0.000 1.339 39 G CA -0.676 44.459 45.100 0.059 0.000 0.884 39 G HN -0.023 nan 8.290 nan 0.000 0.559 40 V N 3.003 122.944 119.914 0.046 0.000 2.284 40 V HA 0.476 4.598 4.120 0.003 0.000 0.260 40 V C 0.568 176.683 176.094 0.035 0.000 1.084 40 V CA 0.192 62.506 62.300 0.023 0.000 0.894 40 V CB -0.156 31.680 31.823 0.022 0.000 1.119 40 V HN 1.054 nan 8.190 nan 0.000 0.484 41 N N 4.248 122.968 118.700 0.034 0.000 3.184 41 N HA 0.540 5.282 4.740 0.003 0.000 0.353 41 N C 1.174 176.683 175.510 -0.001 0.000 1.441 41 N CA -0.181 52.888 53.050 0.032 0.000 0.723 41 N CB 1.101 39.627 38.487 0.064 0.000 1.547 41 N HN 0.197 nan 8.380 nan 0.000 0.624 42 A N -0.424 122.393 122.820 -0.006 0.000 1.940 42 A HA -0.090 4.232 4.320 0.003 0.000 0.219 42 A C 1.840 179.407 177.584 -0.029 0.000 1.176 42 A CA 1.389 53.411 52.037 -0.025 0.000 0.631 42 A CB -1.205 17.776 19.000 -0.032 0.000 0.814 42 A HN 0.569 nan 8.150 nan 0.000 0.446 43 F N 0.085 119.943 119.950 -0.153 0.000 2.234 43 F HA -0.113 4.415 4.527 0.003 0.000 0.299 43 F C 2.140 177.819 175.800 -0.202 0.000 1.087 43 F CA 1.415 59.287 58.000 -0.213 0.000 1.340 43 F CB -0.186 38.656 39.000 -0.264 0.000 1.031 43 F HN 0.090 nan 8.300 nan 0.000 0.500 44 M N 0.019 119.445 119.600 -0.291 0.000 2.132 44 M HA -0.154 4.328 4.480 0.003 0.000 0.263 44 M C 2.397 178.549 176.300 -0.247 0.000 1.065 44 M CA 1.419 56.529 55.300 -0.318 0.000 1.122 44 M CB -1.327 31.194 32.600 -0.132 0.000 1.365 44 M HN 0.206 nan 8.290 nan 0.000 0.411 45 R N 0.644 121.049 120.500 -0.159 0.000 2.081 45 R HA -0.215 4.127 4.340 0.003 0.000 0.235 45 R C 2.047 178.268 176.300 -0.132 0.000 1.131 45 R CA 2.003 58.037 56.100 -0.110 0.000 0.960 45 R CB -0.149 30.110 30.300 -0.068 0.000 0.856 45 R HN 0.242 nan 8.270 nan 0.000 0.436 46 E N 0.107 120.194 120.200 -0.189 0.000 2.077 46 E HA -0.124 4.227 4.350 0.003 0.000 0.193 46 E C 1.590 178.071 176.600 -0.198 0.000 0.989 46 E CA 2.337 58.629 56.400 -0.180 0.000 0.800 46 E CB -0.389 29.194 29.700 -0.195 0.000 0.746 46 E HN 0.310 nan 8.360 nan 0.000 0.452 47 T N -0.053 114.259 114.554 -0.404 0.000 2.821 47 T HA -0.083 4.269 4.350 0.003 0.000 0.267 47 T C 1.888 176.596 174.700 0.013 0.000 1.046 47 T CA 1.257 63.220 62.100 -0.229 0.000 1.139 47 T CB -0.326 68.231 68.868 -0.519 0.000 0.871 47 T HN 0.022 nan 8.240 nan 0.000 0.454 48 V N 1.329 121.203 119.914 -0.066 0.000 2.343 48 V HA -0.176 3.945 4.120 0.003 0.000 0.247 48 V C 2.730 178.827 176.094 0.005 0.000 1.051 48 V CA 1.986 64.270 62.300 -0.027 0.000 1.036 48 V CB -0.763 31.031 31.823 -0.048 0.000 0.654 48 V HN 0.512 nan 8.190 nan 0.000 0.451 49 S N -1.246 114.460 115.700 0.010 0.000 2.359 49 S HA -0.285 4.187 4.470 0.003 0.000 0.224 49 S C 1.688 176.354 174.600 0.111 0.000 1.035 49 S CA 2.121 60.342 58.200 0.036 0.000 1.018 49 S CB -0.519 62.693 63.200 0.020 0.000 0.876 49 S HN 0.735 nan 8.310 nan 0.000 0.448 50 W N 1.882 123.142 121.300 -0.067 0.000 2.333 50 W HA -0.085 4.576 4.660 0.003 0.000 0.316 50 W C 1.784 178.311 176.519 0.015 0.000 1.215 50 W CA 1.592 58.918 57.345 -0.032 0.000 1.278 50 W CB -0.780 28.645 29.460 -0.059 0.000 1.154 50 W HN 0.327 nan 8.180 nan 0.000 0.486 51 L N -0.228 120.938 121.223 -0.094 0.000 2.093 51 L HA -0.202 4.139 4.340 0.003 0.000 0.208 51 L C 2.358 179.206 176.870 -0.037 0.000 1.085 51 L CA 1.061 55.749 54.840 -0.253 0.000 0.755 51 L CB -1.183 40.756 42.059 -0.199 0.000 0.904 51 L HN -0.151 nan 8.230 nan 0.000 0.435 52 V N -0.262 119.637 119.914 -0.024 0.000 2.407 52 V HA -0.275 3.847 4.120 0.003 0.000 0.248 52 V C 1.909 177.978 176.094 -0.042 0.000 1.055 52 V CA 1.753 64.033 62.300 -0.033 0.000 1.049 52 V CB -0.486 31.310 31.823 -0.045 0.000 0.662 52 V HN 0.428 nan 8.190 nan 0.000 0.455 53 D N -0.561 119.824 120.400 -0.025 0.000 2.264 53 D HA -0.097 4.544 4.640 0.003 0.000 0.208 53 D C 2.050 178.323 176.300 -0.045 0.000 0.966 53 D CA 0.764 54.754 54.000 -0.016 0.000 0.864 53 D CB -0.078 40.743 40.800 0.035 0.000 0.933 53 D HN 0.404 nan 8.370 nan 0.000 0.499 54 Q N -0.726 119.026 119.800 -0.079 0.000 2.280 54 Q HA 0.258 4.599 4.340 0.003 0.000 0.201 54 Q C 1.027 176.923 176.000 -0.172 0.000 0.890 54 Q CA 0.294 56.049 55.803 -0.080 0.000 0.947 54 Q CB 1.208 29.880 28.738 -0.111 0.000 1.081 54 Q HN 0.305 nan 8.270 nan 0.000 0.502 55 G N 0.200 108.879 108.800 -0.202 0.000 2.148 55 G HA2 -0.240 3.722 3.960 0.003 0.000 0.203 55 G HA3 -0.240 3.722 3.960 0.003 0.000 0.203 55 G C -0.357 174.238 174.900 -0.509 0.000 0.993 55 G CA -0.347 44.545 45.100 -0.347 0.000 0.661 55 G HN 0.254 nan 8.290 nan 0.000 0.518 56 Y N 0.355 120.579 120.300 -0.128 0.000 2.568 56 Y HA 0.770 5.322 4.550 0.003 0.000 0.327 56 Y C 0.740 176.564 175.900 -0.127 0.000 1.163 56 Y CA -0.170 57.862 58.100 -0.114 0.000 1.219 56 Y CB 1.552 39.930 38.460 -0.137 0.000 1.308 56 Y HN 0.401 nan 8.280 nan 0.000 0.503 57 A N 0.649 123.501 122.820 0.053 0.000 2.269 57 A HA 0.934 5.256 4.320 0.003 0.000 0.327 57 A C -1.057 176.519 177.584 -0.014 0.000 1.112 57 A CA -0.192 51.778 52.037 -0.111 0.000 0.865 57 A CB 0.612 19.453 19.000 -0.264 0.000 1.227 57 A HN 0.890 nan 8.150 nan 0.000 0.498 58 A N -0.265 122.511 122.820 -0.073 0.000 2.520 58 A HA 0.655 4.977 4.320 0.003 0.000 0.298 58 A C -1.484 176.117 177.584 0.029 0.000 1.051 58 A CA -0.384 51.652 52.037 -0.002 0.000 0.690 58 A CB 1.543 20.533 19.000 -0.017 0.000 1.281 58 A HN 1.321 nan 8.150 nan 0.000 0.402 59 V N 0.957 120.918 119.914 0.078 0.000 2.482 59 V HA 0.405 4.526 4.120 0.003 0.000 0.295 59 V C -0.708 175.430 176.094 0.074 0.000 1.026 59 V CA -0.562 61.804 62.300 0.110 0.000 0.856 59 V CB 1.294 33.236 31.823 0.200 0.000 1.001 59 V HN 1.088 nan 8.190 nan 0.000 0.424 60 C N 9.346 128.675 119.300 0.049 0.000 2.258 60 C HA 0.638 5.100 4.460 0.003 0.000 0.321 60 C C -2.283 172.737 174.990 0.051 0.000 1.168 60 C CA -1.896 57.142 59.018 0.034 0.000 1.531 60 C CB 0.717 28.458 27.740 0.002 0.000 2.095 60 C HN 0.720 nan 8.230 nan 0.000 0.449 61 P HA 0.161 nan 4.420 nan 0.000 0.278 61 P C -0.780 176.551 177.300 0.052 0.000 1.238 61 P CA 0.115 63.292 63.100 0.129 0.000 0.794 61 P CB 0.850 32.661 31.700 0.185 0.000 0.955 62 D N 2.391 122.869 120.400 0.130 0.000 2.455 62 D HA 0.061 4.703 4.640 0.003 0.000 0.234 62 D C 1.179 177.484 176.300 0.009 0.000 1.224 62 D CA 0.073 54.126 54.000 0.088 0.000 0.999 62 D CB -0.567 40.337 40.800 0.174 0.000 1.072 62 D HN 0.223 nan 8.370 nan 0.000 0.514 63 L N 2.471 123.652 121.223 -0.071 0.000 2.376 63 L HA -0.118 4.224 4.340 0.003 0.000 0.219 63 L C 0.989 177.996 176.870 0.228 0.000 1.133 63 L CA 0.513 55.336 54.840 -0.028 0.000 0.816 63 L CB -0.234 41.815 42.059 -0.017 0.000 0.933 63 L HN 0.423 nan 8.230 nan 0.000 0.449 64 Y N -0.137 120.263 120.300 0.167 0.000 2.462 64 Y HA 0.163 4.715 4.550 0.003 0.000 0.293 64 Y C 2.183 178.173 175.900 0.149 0.000 1.195 64 Y CA -0.371 57.843 58.100 0.191 0.000 1.276 64 Y CB -0.782 37.757 38.460 0.133 0.000 1.082 64 Y HN 0.061 nan 8.280 nan 0.000 0.514 65 A N -0.120 122.883 122.820 0.304 0.000 2.121 65 A HA -0.127 4.195 4.320 0.003 0.000 0.218 65 A C 2.254 180.014 177.584 0.293 0.000 1.154 65 A CA 0.846 53.069 52.037 0.310 0.000 0.679 65 A CB -0.319 18.912 19.000 0.386 0.000 0.795 65 A HN 0.378 nan 8.150 nan 0.000 0.458 66 R N -1.036 119.535 120.500 0.117 0.000 2.236 66 R HA -0.019 4.323 4.340 0.003 0.000 0.208 66 R C 1.781 178.086 176.300 0.008 0.000 1.036 66 R CA 1.292 57.327 56.100 -0.109 0.000 1.001 66 R CB -0.033 30.088 30.300 -0.298 0.000 0.896 66 R HN 0.672 nan 8.270 nan 0.000 0.464 67 Q N -1.257 118.591 119.800 0.080 0.000 2.471 67 Q HA 0.287 4.629 4.340 0.003 0.000 0.241 67 Q C -0.299 175.734 176.000 0.055 0.000 0.886 67 Q CA 0.359 56.193 55.803 0.052 0.000 0.953 67 Q CB 1.400 30.161 28.738 0.039 0.000 1.108 67 Q HN 0.161 nan 8.270 nan 0.000 0.575 68 A N 1.602 124.477 122.820 0.091 0.000 2.664 68 A HA 0.394 4.716 4.320 0.003 0.000 0.300 68 A C -2.839 174.824 177.584 0.131 0.000 1.210 68 A CA -0.977 51.109 52.037 0.081 0.000 0.863 68 A CB 0.415 19.434 19.000 0.031 0.000 1.464 68 A HN -0.122 nan 8.150 nan 0.000 0.438 69 P HA 0.335 nan 4.420 nan 0.000 0.266 69 P C 1.223 178.599 177.300 0.126 0.000 1.195 69 P CA 2.186 65.377 63.100 0.152 0.000 0.768 69 P CB 0.766 32.544 31.700 0.130 0.000 0.838 70 G N 1.281 110.161 108.800 0.133 0.000 2.143 70 G HA2 -0.232 3.729 3.960 0.003 0.000 0.248 70 G HA3 -0.232 3.729 3.960 0.003 0.000 0.248 70 G C 0.274 175.243 174.900 0.115 0.000 0.991 70 G CA 0.043 45.208 45.100 0.108 0.000 0.689 70 G HN 0.598 nan 8.290 nan 0.000 0.522 71 T N 0.972 115.620 114.554 0.156 0.000 2.853 71 T HA 0.528 4.880 4.350 0.003 0.000 0.298 71 T C 0.475 175.277 174.700 0.171 0.000 0.978 71 T CA 1.079 63.278 62.100 0.165 0.000 1.152 71 T CB 1.268 70.274 68.868 0.230 0.000 0.914 71 T HN 1.571 nan 8.240 nan 0.000 0.539 72 A N 4.893 127.792 122.820 0.132 0.000 2.679 72 A HA 0.613 4.935 4.320 0.003 0.000 0.288 72 A C -0.635 177.014 177.584 0.108 0.000 1.160 72 A CA -0.664 51.443 52.037 0.117 0.000 0.763 72 A CB 0.538 19.583 19.000 0.075 0.000 1.270 72 A HN 0.773 nan 8.150 nan 0.000 0.417 73 L N 1.303 122.620 121.223 0.157 0.000 2.331 73 L HA 0.473 4.815 4.340 0.003 0.000 0.275 73 L C -0.348 176.555 176.870 0.054 0.000 1.022 73 L CA -0.960 53.967 54.840 0.145 0.000 0.812 73 L CB 1.809 44.030 42.059 0.270 0.000 1.257 73 L HN 0.656 nan 8.230 nan 0.000 0.435 74 D N 3.956 124.344 120.400 -0.019 0.000 2.339 74 D HA 0.158 4.800 4.640 0.003 0.000 0.241 74 D C -1.673 174.478 176.300 -0.247 0.000 1.183 74 D CA -2.060 51.866 54.000 -0.124 0.000 0.859 74 D CB 1.472 42.230 40.800 -0.070 0.000 1.067 74 D HN 0.180 nan 8.370 nan 0.000 0.484 75 P HA -0.094 nan 4.420 nan 0.000 0.234 75 P C 0.710 177.809 177.300 -0.336 0.000 1.167 75 P CA 0.802 63.441 63.100 -0.769 0.000 0.763 75 P CB 0.353 31.272 31.700 -1.302 0.000 0.835 76 Q N -0.803 118.864 119.800 -0.221 0.000 2.424 76 Q HA 0.022 4.364 4.340 0.003 0.000 0.204 76 Q C 0.673 176.635 176.000 -0.064 0.000 0.933 76 Q CA 0.195 55.926 55.803 -0.121 0.000 0.929 76 Q CB 0.181 28.854 28.738 -0.107 0.000 1.037 76 Q HN 0.300 nan 8.270 nan 0.000 0.511 77 D N 0.786 121.153 120.400 -0.055 0.000 2.317 77 D HA 0.024 4.665 4.640 0.003 0.000 0.234 77 D C 0.166 176.482 176.300 0.027 0.000 1.112 77 D CA 0.036 54.031 54.000 -0.009 0.000 0.840 77 D CB 1.088 41.885 40.800 -0.005 0.000 1.078 77 D HN 0.094 nan 8.370 nan 0.000 0.486 78 E N 2.759 122.983 120.200 0.040 0.000 2.097 78 E HA -0.216 4.136 4.350 0.003 0.000 0.196 78 E C 1.798 178.453 176.600 0.092 0.000 1.000 78 E CA 1.167 57.612 56.400 0.074 0.000 0.804 78 E CB 0.275 30.012 29.700 0.061 0.000 0.740 78 E HN 0.467 nan 8.360 nan 0.000 0.454 79 R N 0.560 121.102 120.500 0.069 0.000 2.092 79 R HA -0.127 4.215 4.340 0.003 0.000 0.231 79 R C 2.372 178.725 176.300 0.089 0.000 1.119 79 R CA 1.211 57.355 56.100 0.074 0.000 0.970 79 R CB -0.102 30.230 30.300 0.052 0.000 0.864 79 R HN 0.253 nan 8.270 nan 0.000 0.440 80 Q N -0.126 119.725 119.800 0.084 0.000 2.172 80 Q HA -0.071 4.271 4.340 0.003 0.000 0.200 80 Q C 2.034 178.132 176.000 0.163 0.000 0.964 80 Q CA 0.979 56.845 55.803 0.104 0.000 0.855 80 Q CB 0.080 28.868 28.738 0.083 0.000 0.918 80 Q HN 0.298 nan 8.270 nan 0.000 0.444 81 R N 0.776 121.386 120.500 0.184 0.000 2.081 81 R HA -0.141 4.200 4.340 0.003 0.000 0.235 81 R C 1.992 178.424 176.300 0.220 0.000 1.131 81 R CA 1.330 57.581 56.100 0.251 0.000 0.960 81 R CB -0.107 30.357 30.300 0.272 0.000 0.856 81 R HN 0.338 nan 8.270 nan 0.000 0.436 82 E N 0.494 120.840 120.200 0.243 0.000 2.085 82 E HA -0.270 4.082 4.350 0.003 0.000 0.194 82 E C 2.043 178.757 176.600 0.190 0.000 0.994 82 E CA 1.261 57.818 56.400 0.262 0.000 0.801 82 E CB -0.020 29.780 29.700 0.167 0.000 0.743 82 E HN 0.167 nan 8.360 nan 0.000 0.453 83 Q N 0.916 120.788 119.800 0.121 0.000 2.084 83 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 83 Q C 1.933 177.950 176.000 0.028 0.000 0.978 83 Q CA 1.849 57.692 55.803 0.067 0.000 0.844 83 Q CB -0.326 28.442 28.738 0.050 0.000 0.898 83 Q HN 0.246 nan 8.270 nan 0.000 0.426 84 A N -0.716 122.110 122.820 0.010 0.000 1.902 84 A HA -0.169 4.153 4.320 0.003 0.000 0.217 84 A C 1.818 179.363 177.584 -0.064 0.000 1.181 84 A CA 1.497 53.457 52.037 -0.128 0.000 0.623 84 A CB -0.977 17.786 19.000 -0.395 0.000 0.818 84 A HN 0.544 nan 8.150 nan 0.000 0.443 85 Y N -0.032 120.329 120.300 0.102 0.000 2.242 85 Y HA -0.144 4.408 4.550 0.003 0.000 0.291 85 Y C 2.384 178.372 175.900 0.146 0.000 1.137 85 Y CA 1.652 59.872 58.100 0.200 0.000 1.181 85 Y CB -0.263 38.304 38.460 0.180 0.000 0.989 85 Y HN 0.345 nan 8.280 nan 0.000 0.527 86 K N 0.412 120.948 120.400 0.227 0.000 2.057 86 K HA -0.151 4.171 4.320 0.003 0.000 0.206 86 K C 1.863 178.509 176.600 0.076 0.000 1.050 86 K CA 1.290 57.648 56.287 0.118 0.000 0.935 86 K CB -0.354 32.190 32.500 0.073 0.000 0.715 86 K HN 0.279 nan 8.250 nan 0.000 0.439 87 L N -0.339 120.882 121.223 -0.003 0.000 2.046 87 L HA -0.180 4.162 4.340 0.003 0.000 0.208 87 L C 2.413 179.375 176.870 0.154 0.000 1.077 87 L CA 1.000 55.763 54.840 -0.128 0.000 0.747 87 L CB -0.559 41.090 42.059 -0.684 0.000 0.896 87 L HN 0.421 nan 8.230 nan 0.000 0.432 88 W N 1.375 122.700 121.300 0.042 0.000 2.358 88 W HA -0.247 4.415 4.660 0.003 0.000 0.303 88 W C 2.626 179.252 176.519 0.178 0.000 1.208 88 W CA 1.716 59.146 57.345 0.142 0.000 1.274 88 W CB -0.492 29.011 29.460 0.072 0.000 1.138 88 W HN 0.167 nan 8.180 nan 0.000 0.515 89 Q N 0.645 120.523 119.800 0.129 0.000 2.170 89 Q HA -0.081 4.261 4.340 0.003 0.000 0.203 89 Q C 1.952 177.972 176.000 0.033 0.000 0.976 89 Q CA 2.392 58.159 55.803 -0.060 0.000 0.858 89 Q CB -0.748 27.965 28.738 -0.041 0.000 0.907 89 Q HN 0.201 nan 8.270 nan 0.000 0.433 90 A N -1.046 121.840 122.820 0.111 0.000 2.275 90 A HA 0.161 4.482 4.320 0.003 0.000 0.212 90 A C 0.155 177.836 177.584 0.161 0.000 1.201 90 A CA -0.516 51.579 52.037 0.095 0.000 0.843 90 A CB -0.435 18.603 19.000 0.062 0.000 0.873 90 A HN 0.391 nan 8.150 nan 0.000 0.492 91 F N 1.392 121.414 119.950 0.120 0.000 2.495 91 F HA 0.292 4.821 4.527 0.003 0.000 0.365 91 F C 0.164 176.033 175.800 0.114 0.000 1.090 91 F CA -0.937 57.168 58.000 0.175 0.000 1.235 91 F CB 0.569 39.776 39.000 0.346 0.000 1.119 91 F HN 0.109 nan 8.300 nan 0.000 0.562 92 D N 7.299 127.373 120.400 -0.543 0.000 2.393 92 D HA 0.052 4.694 4.640 0.003 0.000 0.232 92 D C 1.079 177.091 176.300 -0.480 0.000 1.192 92 D CA -0.166 53.608 54.000 -0.377 0.000 0.882 92 D CB 0.680 41.288 40.800 -0.320 0.000 1.038 92 D HN 0.533 nan 8.370 nan 0.000 0.499 93 M N 2.440 121.999 119.600 -0.069 0.000 2.117 93 M HA -0.145 4.337 4.480 0.003 0.000 0.262 93 M C 1.755 178.085 176.300 0.050 0.000 1.065 93 M CA 1.266 56.643 55.300 0.128 0.000 1.114 93 M CB -0.676 32.056 32.600 0.221 0.000 1.361 93 M HN 0.581 nan 8.290 nan 0.000 0.408 94 E N 0.095 120.295 120.200 0.000 0.000 2.106 94 E HA -0.106 4.246 4.350 0.003 0.000 0.192 94 E C 1.926 178.516 176.600 -0.016 0.000 0.984 94 E CA 1.134 57.541 56.400 0.012 0.000 0.806 94 E CB 0.118 29.820 29.700 0.003 0.000 0.750 94 E HN 0.427 nan 8.360 nan 0.000 0.458 95 A N 0.631 123.391 122.820 -0.101 0.000 1.968 95 A HA -0.008 4.314 4.320 0.003 0.000 0.217 95 A C 2.340 179.854 177.584 -0.116 0.000 1.169 95 A CA 1.355 53.323 52.037 -0.116 0.000 0.638 95 A CB -0.862 18.018 19.000 -0.201 0.000 0.812 95 A HN 0.432 nan 8.150 nan 0.000 0.446 96 G N -0.480 108.224 108.800 -0.160 0.000 2.402 96 G HA2 -0.079 3.883 3.960 0.003 0.000 0.216 96 G HA3 -0.079 3.883 3.960 0.003 0.000 0.216 96 G C 1.478 176.442 174.900 0.106 0.000 1.162 96 G CA 1.135 46.259 45.100 0.040 0.000 0.777 96 G HN 0.283 nan 8.290 nan 0.000 0.539 97 V N 1.604 121.592 119.914 0.125 0.000 2.332 97 V HA -0.105 4.017 4.120 0.003 0.000 0.248 97 V C 3.118 179.321 176.094 0.181 0.000 1.055 97 V CA 2.067 64.468 62.300 0.168 0.000 1.038 97 V CB -0.987 30.930 31.823 0.157 0.000 0.651 97 V HN 0.437 nan 8.190 nan 0.000 0.450 98 G N -0.509 108.363 108.800 0.120 0.000 2.418 98 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 98 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 98 G C 1.236 176.201 174.900 0.107 0.000 1.158 98 G CA 0.985 46.149 45.100 0.107 0.000 0.771 98 G HN 0.504 nan 8.290 nan 0.000 0.545 99 D N 0.404 120.836 120.400 0.053 0.000 2.144 99 D HA -0.024 4.618 4.640 0.003 0.000 0.200 99 D C 2.633 178.959 176.300 0.044 0.000 0.978 99 D CA 0.330 54.312 54.000 -0.030 0.000 0.833 99 D CB -0.211 40.317 40.800 -0.454 0.000 0.961 99 D HN 0.283 nan 8.370 nan 0.000 0.470 100 L N 0.747 121.999 121.223 0.048 0.000 2.083 100 L HA -0.139 4.203 4.340 0.003 0.000 0.209 100 L C 2.450 179.385 176.870 0.108 0.000 1.083 100 L CA 1.065 55.965 54.840 0.099 0.000 0.752 100 L CB -0.311 41.822 42.059 0.124 0.000 0.899 100 L HN 0.051 nan 8.230 nan 0.000 0.433 101 E N 0.504 120.732 120.200 0.047 0.000 2.077 101 E HA -0.264 4.088 4.350 0.003 0.000 0.193 101 E C 2.184 178.734 176.600 -0.084 0.000 0.989 101 E CA 1.295 57.551 56.400 -0.239 0.000 0.800 101 E CB 0.014 29.331 29.700 -0.638 0.000 0.746 101 E HN 0.468 nan 8.360 nan 0.000 0.452 102 A N 1.016 123.881 122.820 0.075 0.000 1.930 102 A HA -0.009 4.313 4.320 0.003 0.000 0.217 102 A C 2.347 180.037 177.584 0.175 0.000 1.175 102 A CA 1.560 53.688 52.037 0.151 0.000 0.627 102 A CB -0.575 18.581 19.000 0.262 0.000 0.815 102 A HN 0.410 nan 8.150 nan 0.000 0.443 103 A N -0.257 122.706 122.820 0.237 0.000 1.968 103 A HA 0.020 4.342 4.320 0.003 0.000 0.217 103 A C 2.056 179.741 177.584 0.169 0.000 1.169 103 A CA 1.279 53.438 52.037 0.203 0.000 0.638 103 A CB -0.516 18.621 19.000 0.228 0.000 0.812 103 A HN 0.476 nan 8.150 nan 0.000 0.446 104 I N -0.790 119.848 120.570 0.114 0.000 2.179 104 I HA -0.262 3.910 4.170 0.003 0.000 0.242 104 I C 2.769 178.915 176.117 0.048 0.000 1.088 104 I CA 1.261 62.607 61.300 0.078 0.000 1.357 104 I CB -0.277 37.761 38.000 0.063 0.000 1.051 104 I HN 0.273 nan 8.210 nan 0.000 0.409 105 R N -0.334 120.191 120.500 0.042 0.000 2.091 105 R HA -0.240 4.102 4.340 0.003 0.000 0.238 105 R C 2.419 178.690 176.300 -0.048 0.000 1.136 105 R CA 1.989 58.119 56.100 0.050 0.000 0.959 105 R CB -0.700 29.650 30.300 0.083 0.000 0.856 105 R HN 0.376 nan 8.270 nan 0.000 0.437 106 Y N 1.177 121.357 120.300 -0.200 0.000 2.165 106 Y HA -0.242 4.310 4.550 0.003 0.000 0.286 106 Y C 2.211 177.826 175.900 -0.475 0.000 1.155 106 Y CA 1.541 59.381 58.100 -0.433 0.000 1.164 106 Y CB -0.249 38.100 38.460 -0.186 0.000 0.978 106 Y HN 0.063 nan 8.280 nan 0.000 0.513 107 A N 0.584 123.364 122.820 -0.067 0.000 2.121 107 A HA -0.114 4.208 4.320 0.003 0.000 0.218 107 A C 2.157 179.648 177.584 -0.156 0.000 1.154 107 A CA 1.166 53.167 52.037 -0.061 0.000 0.679 107 A CB -0.460 18.598 19.000 0.097 0.000 0.795 107 A HN 0.491 nan 8.150 nan 0.000 0.458 108 R N -0.413 119.975 120.500 -0.186 0.000 2.193 108 R HA -0.030 4.311 4.340 0.003 0.000 0.213 108 R C 0.674 176.918 176.300 -0.093 0.000 1.055 108 R CA 1.326 57.373 56.100 -0.089 0.000 0.995 108 R CB -0.186 30.121 30.300 0.012 0.000 0.893 108 R HN 0.963 nan 8.270 nan 0.000 0.459 109 H N -1.411 117.535 119.070 -0.207 0.000 2.575 109 H HA 0.303 4.861 4.556 0.003 0.000 0.256 109 H C -0.362 174.747 175.328 -0.365 0.000 1.162 109 H CA -0.600 55.304 56.048 -0.239 0.000 0.969 109 H CB 0.490 30.147 29.762 -0.175 0.000 1.796 109 H HN -0.178 nan 8.280 nan 0.000 0.607 110 Q N 1.619 121.092 119.800 -0.544 0.000 2.382 110 Q HA 0.181 4.523 4.340 0.003 0.000 0.229 110 Q C -1.474 174.181 176.000 -0.575 0.000 1.006 110 Q CA -2.141 53.220 55.803 -0.738 0.000 0.916 110 Q CB 1.293 29.202 28.738 -1.381 0.000 1.235 110 Q HN 0.191 nan 8.270 nan 0.000 0.512 111 P HA -0.164 nan 4.420 nan 0.000 0.216 111 P C 0.747 177.936 177.300 -0.186 0.000 1.150 111 P CA 1.579 64.532 63.100 -0.244 0.000 0.843 111 P CB -0.094 31.526 31.700 -0.133 0.000 0.787 112 Y N -2.568 117.701 120.300 -0.051 0.000 2.529 112 Y HA 0.335 4.887 4.550 0.003 0.000 0.290 112 Y C 0.532 176.405 175.900 -0.045 0.000 1.177 112 Y CA -0.927 57.147 58.100 -0.043 0.000 1.305 112 Y CB -1.465 36.974 38.460 -0.035 0.000 1.047 112 Y HN -0.278 nan 8.280 nan 0.000 0.522 113 S N 3.013 118.637 115.700 -0.125 0.000 2.549 113 S HA -0.004 4.468 4.470 0.003 0.000 0.279 113 S C 1.014 175.607 174.600 -0.011 0.000 1.321 113 S CA -0.209 57.971 58.200 -0.034 0.000 1.054 113 S CB 0.330 63.447 63.200 -0.139 0.000 0.899 113 S HN 0.702 nan 8.310 nan 0.000 0.497 114 N N 1.510 120.219 118.700 0.015 0.000 2.270 114 N HA 0.123 4.865 4.740 0.003 0.000 0.198 114 N C 1.022 176.528 175.510 -0.006 0.000 1.117 114 N CA 0.613 53.663 53.050 -0.001 0.000 0.845 114 N CB 0.005 38.490 38.487 -0.003 0.000 0.980 114 N HN 0.863 nan 8.380 nan 0.000 0.486 115 G N -0.138 108.658 108.800 -0.007 0.000 2.217 115 G HA2 -0.254 3.708 3.960 0.003 0.000 0.246 115 G HA3 -0.254 3.708 3.960 0.003 0.000 0.246 115 G C -0.218 174.681 174.900 -0.001 0.000 0.990 115 G CA 0.150 45.245 45.100 -0.007 0.000 0.627 115 G HN 0.381 nan 8.290 nan 0.000 0.522 116 K N 0.450 120.854 120.400 0.007 0.000 2.130 116 K HA 0.700 5.022 4.320 0.003 0.000 0.268 116 K C -0.366 176.250 176.600 0.027 0.000 0.983 116 K CA -0.481 55.811 56.287 0.008 0.000 0.893 116 K CB 2.568 35.073 32.500 0.009 0.000 1.066 116 K HN 0.199 nan 8.250 nan 0.000 0.450 117 V N 1.074 120.996 119.914 0.015 0.000 2.686 117 V HA 0.526 4.648 4.120 0.003 0.000 0.306 117 V C 0.269 176.371 176.094 0.014 0.000 1.065 117 V CA -0.965 61.353 62.300 0.030 0.000 0.894 117 V CB 2.062 33.903 31.823 0.031 0.000 1.004 117 V HN 0.932 nan 8.190 nan 0.000 0.424 118 G N 2.567 111.377 108.800 0.017 0.000 2.568 118 G HA2 0.812 4.774 3.960 0.003 0.000 0.313 118 G HA3 0.812 4.774 3.960 0.003 0.000 0.313 118 G C -1.689 173.217 174.900 0.011 0.000 1.227 118 G CA -0.738 44.361 45.100 -0.003 0.000 0.979 118 G HN 0.733 nan 8.290 nan 0.000 0.486 119 L N 0.350 121.583 121.223 0.018 0.000 2.408 119 L HA 0.772 5.114 4.340 0.003 0.000 0.268 119 L C -1.260 175.607 176.870 -0.005 0.000 0.986 119 L CA -0.756 54.096 54.840 0.022 0.000 0.820 119 L CB 2.285 44.372 42.059 0.046 0.000 1.303 119 L HN 0.332 nan 8.230 nan 0.000 0.411 120 V N 4.003 123.909 119.914 -0.012 0.000 2.531 120 V HA 0.843 4.965 4.120 0.003 0.000 0.301 120 V C 0.229 176.262 176.094 -0.102 0.000 1.034 120 V CA -0.208 62.059 62.300 -0.055 0.000 0.865 120 V CB 1.525 33.361 31.823 0.020 0.000 0.995 120 V HN 0.896 nan 8.190 nan 0.000 0.424 121 G N 2.974 111.643 108.800 -0.218 0.000 2.533 121 G HA2 0.723 4.685 3.960 0.003 0.000 0.304 121 G HA3 0.723 4.685 3.960 0.003 0.000 0.304 121 G C -2.059 172.580 174.900 -0.435 0.000 1.263 121 G CA -0.523 44.474 45.100 -0.172 0.000 0.964 121 G HN 0.443 nan 8.290 nan 0.000 0.479 122 Y N 0.811 121.066 120.300 -0.076 0.000 2.350 122 Y HA 0.569 5.121 4.550 0.003 0.000 0.338 122 Y C 1.071 176.913 175.900 -0.097 0.000 0.961 122 Y CA 0.356 58.365 58.100 -0.153 0.000 1.100 122 Y CB 2.188 40.608 38.460 -0.066 0.000 1.179 122 Y HN 0.947 nan 8.280 nan 0.000 0.454 123 S N 1.376 117.107 115.700 0.050 0.000 4.151 123 S HA -0.360 4.112 4.470 0.003 0.000 0.603 123 S C 1.352 175.914 174.600 -0.064 0.000 1.878 123 S CA 1.787 60.046 58.200 0.099 0.000 4.246 123 S CB -1.250 62.041 63.200 0.151 0.000 0.211 123 S HN 0.930 nan 8.310 nan 0.000 0.469 124 L N 2.782 123.832 121.223 -0.287 0.000 2.021 124 L HA 0.088 4.430 4.340 0.003 0.000 0.215 124 L C 2.430 179.217 176.870 -0.139 0.000 1.074 124 L CA 3.331 57.978 54.840 -0.322 0.000 0.760 124 L CB -1.373 40.301 42.059 -0.642 0.000 0.889 124 L HN 0.751 nan 8.230 nan 0.000 0.433 125 G N -1.566 107.163 108.800 -0.119 0.000 2.484 125 G HA2 -0.094 3.868 3.960 0.003 0.000 0.218 125 G HA3 -0.094 3.868 3.960 0.003 0.000 0.218 125 G C 1.447 176.354 174.900 0.012 0.000 1.130 125 G CA 0.468 45.543 45.100 -0.042 0.000 0.784 125 G HN 0.638 nan 8.290 nan 0.000 0.543 126 G N 0.967 109.773 108.800 0.009 0.000 2.403 126 G HA2 0.124 4.085 3.960 0.003 0.000 0.216 126 G HA3 0.124 4.085 3.960 0.003 0.000 0.216 126 G C 1.982 177.016 174.900 0.224 0.000 1.154 126 G CA 1.313 46.460 45.100 0.079 0.000 0.784 126 G HN 0.534 nan 8.290 nan 0.000 0.538 127 A N 0.733 123.653 122.820 0.167 0.000 1.902 127 A HA 0.110 4.432 4.320 0.003 0.000 0.217 127 A C 2.397 180.130 177.584 0.248 0.000 1.181 127 A CA 1.143 53.308 52.037 0.214 0.000 0.623 127 A CB -0.429 18.682 19.000 0.184 0.000 0.818 127 A HN 0.335 nan 8.150 nan 0.000 0.443 128 L N -0.720 120.613 121.223 0.183 0.000 2.131 128 L HA -0.197 4.145 4.340 0.003 0.000 0.210 128 L C 3.055 180.034 176.870 0.181 0.000 1.092 128 L CA 0.912 55.859 54.840 0.177 0.000 0.759 128 L CB -0.508 41.633 42.059 0.137 0.000 0.903 128 L HN 0.448 nan 8.230 nan 0.000 0.435 129 A N -0.170 122.772 122.820 0.203 0.000 1.933 129 A HA -0.271 4.051 4.320 0.003 0.000 0.218 129 A C 2.157 179.942 177.584 0.335 0.000 1.175 129 A CA 1.564 53.726 52.037 0.208 0.000 0.628 129 A CB -0.765 18.317 19.000 0.137 0.000 0.814 129 A HN 0.406 nan 8.150 nan 0.000 0.444 130 F N 0.583 120.739 119.950 0.343 0.000 2.146 130 F HA -0.075 4.453 4.527 0.003 0.000 0.298 130 F C 1.860 177.715 175.800 0.091 0.000 1.096 130 F CA 1.469 59.620 58.000 0.252 0.000 1.275 130 F CB -0.291 38.719 39.000 0.016 0.000 1.008 130 F HN 0.132 nan 8.300 nan 0.000 0.480 131 L N -0.897 120.334 121.223 0.013 0.000 2.093 131 L HA -0.191 4.151 4.340 0.003 0.000 0.208 131 L C 2.362 179.119 176.870 -0.188 0.000 1.085 131 L CA 0.787 55.547 54.840 -0.133 0.000 0.755 131 L CB -0.886 41.195 42.059 0.037 0.000 0.904 131 L HN -0.013 nan 8.230 nan 0.000 0.435 132 V N 0.172 120.041 119.914 -0.075 0.000 2.427 132 V HA -0.262 3.860 4.120 0.003 0.000 0.248 132 V C 2.760 178.733 176.094 -0.202 0.000 1.051 132 V CA 1.716 63.950 62.300 -0.109 0.000 1.048 132 V CB -0.704 31.165 31.823 0.077 0.000 0.666 132 V HN 0.472 nan 8.190 nan 0.000 0.456 133 A N -0.024 122.710 122.820 -0.143 0.000 1.933 133 A HA -0.119 4.203 4.320 0.003 0.000 0.218 133 A C 2.398 179.823 177.584 -0.265 0.000 1.175 133 A CA 2.008 53.964 52.037 -0.135 0.000 0.628 133 A CB -0.663 18.316 19.000 -0.035 0.000 0.814 133 A HN 0.568 nan 8.150 nan 0.000 0.444 134 A N -0.593 121.959 122.820 -0.447 0.000 1.969 134 A HA -0.084 4.238 4.320 0.003 0.000 0.218 134 A C 2.020 179.410 177.584 -0.324 0.000 1.169 134 A CA 1.592 53.375 52.037 -0.423 0.000 0.635 134 A CB -0.249 18.437 19.000 -0.525 0.000 0.810 134 A HN 0.317 nan 8.150 nan 0.000 0.445 135 K N -1.343 118.802 120.400 -0.425 0.000 2.217 135 K HA 0.032 4.354 4.320 0.003 0.000 0.202 135 K C 1.278 177.613 176.600 -0.442 0.000 1.051 135 K CA 0.878 56.825 56.287 -0.566 0.000 0.952 135 K CB -0.551 31.190 32.500 -1.265 0.000 0.736 135 K HN 0.883 nan 8.250 nan 0.000 0.453 136 G N 1.003 109.629 108.800 -0.290 0.000 2.132 136 G HA2 -0.250 3.711 3.960 0.003 0.000 0.228 136 G HA3 -0.250 3.711 3.960 0.003 0.000 0.228 136 G C 0.368 175.290 174.900 0.037 0.000 1.000 136 G CA 0.195 45.306 45.100 0.017 0.000 0.693 136 G HN 0.178 nan 8.290 nan 0.000 0.515 137 Y N -0.425 119.873 120.300 -0.003 0.000 2.516 137 Y HA 0.316 4.868 4.550 0.003 0.000 0.291 137 Y C 1.865 177.726 175.900 -0.065 0.000 1.131 137 Y CA 0.400 58.486 58.100 -0.024 0.000 1.281 137 Y CB -0.326 38.139 38.460 0.007 0.000 1.013 137 Y HN 0.706 nan 8.280 nan 0.000 0.554 138 V N -4.145 115.801 119.914 0.054 0.000 3.046 138 V HA 0.429 4.551 4.120 0.003 0.000 0.316 138 V C 0.628 176.634 176.094 -0.145 0.000 1.104 138 V CA -1.023 61.268 62.300 -0.016 0.000 1.006 138 V CB 2.072 33.917 31.823 0.037 0.000 1.058 138 V HN -0.134 nan 8.190 nan 0.000 0.440 139 D N 0.625 120.951 120.400 -0.122 0.000 2.123 139 D HA 0.043 4.684 4.640 0.003 0.000 0.200 139 D C 0.573 176.823 176.300 -0.084 0.000 0.976 139 D CA 1.430 55.339 54.000 -0.152 0.000 0.831 139 D CB 0.277 41.017 40.800 -0.099 0.000 0.974 139 D HN 0.532 nan 8.370 nan 0.000 0.469 140 R N -0.496 119.975 120.500 -0.050 0.000 2.626 140 R HA 0.683 5.025 4.340 0.003 0.000 0.274 140 R C -1.236 175.135 176.300 0.119 0.000 1.031 140 R CA -0.584 55.513 56.100 -0.005 0.000 0.898 140 R CB 2.659 32.804 30.300 -0.258 0.000 1.222 140 R HN -0.068 nan 8.270 nan 0.000 0.455 141 A N 1.903 124.857 122.820 0.223 0.000 2.401 141 A HA 0.796 5.118 4.320 0.003 0.000 0.310 141 A C -1.018 176.527 177.584 -0.064 0.000 1.075 141 A CA -0.654 51.434 52.037 0.085 0.000 0.746 141 A CB 1.883 20.917 19.000 0.057 0.000 1.277 141 A HN 0.332 nan 8.150 nan 0.000 0.425 142 V N 0.586 120.367 119.914 -0.221 0.000 2.760 142 V HA 0.777 4.898 4.120 0.003 0.000 0.309 142 V C 0.343 176.117 176.094 -0.533 0.000 1.077 142 V CA -0.114 61.878 62.300 -0.514 0.000 0.910 142 V CB 2.169 33.835 31.823 -0.263 0.000 1.008 142 V HN 1.362 nan 8.190 nan 0.000 0.424 143 G N 2.329 110.622 108.800 -0.845 0.000 2.609 143 G HA2 0.634 4.596 3.960 0.003 0.000 0.308 143 G HA3 0.634 4.596 3.960 0.003 0.000 0.308 143 G C -1.793 172.874 174.900 -0.389 0.000 1.369 143 G CA -0.381 44.472 45.100 -0.412 0.000 0.958 143 G HN 0.433 nan 8.290 nan 0.000 0.499 144 Y N 1.793 121.724 120.300 -0.615 0.000 2.328 144 Y HA 0.323 4.875 4.550 0.003 0.000 0.337 144 Y C 0.394 175.723 175.900 -0.952 0.000 1.008 144 Y CA -0.692 56.866 58.100 -0.903 0.000 1.129 144 Y CB 0.919 38.494 38.460 -1.476 0.000 1.185 144 Y HN 0.750 nan 8.280 nan 0.000 0.476 145 Y N 0.109 120.426 120.300 0.028 0.000 2.967 145 Y HA -0.246 4.306 4.550 0.003 0.000 0.208 145 Y C 0.702 176.642 175.900 0.067 0.000 1.214 145 Y CA -0.244 57.867 58.100 0.019 0.000 0.915 145 Y CB -2.027 36.323 38.460 -0.182 0.000 1.218 145 Y HN 0.696 nan 8.280 nan 0.000 0.472 146 G N -0.022 108.867 108.800 0.149 0.000 2.491 146 G HA2 0.426 4.388 3.960 0.003 0.000 0.242 146 G HA3 0.426 4.388 3.960 0.003 0.000 0.242 146 G C -0.331 174.648 174.900 0.131 0.000 1.266 146 G CA -0.199 44.986 45.100 0.140 0.000 0.844 146 G HN 0.447 nan 8.290 nan 0.000 0.571 147 V N 1.503 121.468 119.914 0.085 0.000 2.472 147 V HA 0.669 4.791 4.120 0.003 0.000 0.290 147 V C 1.188 177.333 176.094 0.085 0.000 1.037 147 V CA 0.809 63.126 62.300 0.027 0.000 0.908 147 V CB 0.973 32.707 31.823 -0.149 0.000 0.985 147 V HN 1.726 nan 8.190 nan 0.000 0.454 148 G N 3.487 112.337 108.800 0.082 0.000 2.136 148 G HA2 -0.216 3.746 3.960 0.003 0.000 0.242 148 G HA3 -0.216 3.746 3.960 0.003 0.000 0.242 148 G C 0.540 175.459 174.900 0.032 0.000 0.989 148 G CA 0.372 45.517 45.100 0.076 0.000 0.682 148 G HN 0.631 nan 8.290 nan 0.000 0.522 149 L N 0.661 121.863 121.223 -0.034 0.000 2.201 149 L HA -0.029 4.312 4.340 0.003 0.000 0.212 149 L C 2.862 179.655 176.870 -0.128 0.000 1.105 149 L CA 1.655 56.399 54.840 -0.160 0.000 0.775 149 L CB -0.254 41.581 42.059 -0.373 0.000 0.913 149 L HN 0.576 nan 8.230 nan 0.000 0.440 150 E N 1.089 121.247 120.200 -0.069 0.000 2.409 150 E HA -0.222 4.130 4.350 0.003 0.000 0.198 150 E C 1.245 177.848 176.600 0.005 0.000 1.024 150 E CA 1.034 57.411 56.400 -0.038 0.000 0.861 150 E CB -0.127 29.564 29.700 -0.015 0.000 0.788 150 E HN 0.476 nan 8.360 nan 0.000 0.521 151 K N -0.066 120.348 120.400 0.023 0.000 2.374 151 K HA 0.110 4.432 4.320 0.003 0.000 0.196 151 K C 0.982 177.625 176.600 0.072 0.000 1.023 151 K CA 0.085 56.400 56.287 0.046 0.000 1.103 151 K CB 0.506 33.037 32.500 0.052 0.000 0.848 151 K HN -0.015 nan 8.250 nan 0.000 0.528 152 Q N 0.329 120.181 119.800 0.086 0.000 2.155 152 Q HA 0.198 4.540 4.340 0.003 0.000 0.220 152 Q C 1.252 177.383 176.000 0.219 0.000 0.819 152 Q CA 0.065 55.976 55.803 0.179 0.000 1.032 152 Q CB 0.643 29.563 28.738 0.304 0.000 1.151 152 Q HN 0.300 nan 8.270 nan 0.000 0.487 153 L N -0.230 121.070 121.223 0.128 0.000 2.362 153 L HA -0.092 4.250 4.340 0.003 0.000 0.219 153 L C 1.407 178.353 176.870 0.125 0.000 1.134 153 L CA 0.794 55.717 54.840 0.137 0.000 0.807 153 L CB -0.267 41.854 42.059 0.103 0.000 0.927 153 L HN 0.304 nan 8.230 nan 0.000 0.447 154 N N 0.141 118.904 118.700 0.104 0.000 2.453 154 N HA -0.137 4.605 4.740 0.003 0.000 0.183 154 N C 1.304 176.854 175.510 0.066 0.000 1.041 154 N CA 0.543 53.636 53.050 0.071 0.000 0.900 154 N CB 0.118 38.636 38.487 0.052 0.000 0.961 154 N HN 0.348 nan 8.380 nan 0.000 0.443 155 K N 0.263 120.730 120.400 0.112 0.000 2.444 155 K HA 0.097 4.419 4.320 0.003 0.000 0.193 155 K C 1.496 178.104 176.600 0.013 0.000 1.024 155 K CA -0.024 56.284 56.287 0.035 0.000 1.077 155 K CB 0.442 32.937 32.500 -0.008 0.000 0.833 155 K HN -0.019 nan 8.250 nan 0.000 0.517 156 V N 2.530 122.505 119.914 0.101 0.000 2.324 156 V HA -0.209 3.913 4.120 0.003 0.000 0.250 156 V C -0.976 175.091 176.094 -0.046 0.000 1.060 156 V CA 1.959 64.269 62.300 0.018 0.000 1.042 156 V CB -0.954 30.870 31.823 0.002 0.000 0.650 156 V HN 0.264 nan 8.190 nan 0.000 0.450 157 P HA -0.100 nan 4.420 nan 0.000 0.230 157 P C 1.195 178.454 177.300 -0.069 0.000 1.158 157 P CA 1.017 64.091 63.100 -0.043 0.000 0.769 157 P CB -0.020 31.666 31.700 -0.024 0.000 0.807 158 E N -0.520 119.625 120.200 -0.092 0.000 2.358 158 E HA 0.028 4.380 4.350 0.003 0.000 0.195 158 E C 0.291 176.803 176.600 -0.147 0.000 1.010 158 E CA 0.056 56.385 56.400 -0.118 0.000 0.856 158 E CB 0.043 29.658 29.700 -0.141 0.000 0.795 158 E HN 0.062 nan 8.360 nan 0.000 0.504 159 V N 2.578 122.397 119.914 -0.158 0.000 2.439 159 V HA -0.001 4.121 4.120 0.003 0.000 0.271 159 V C 0.900 176.916 176.094 -0.131 0.000 1.040 159 V CA 0.488 62.697 62.300 -0.151 0.000 1.002 159 V CB 0.964 32.700 31.823 -0.145 0.000 1.000 159 V HN 0.109 nan 8.190 nan 0.000 0.477 160 K N 3.337 123.632 120.400 -0.175 0.000 2.402 160 K HA 0.300 4.622 4.320 0.003 0.000 0.204 160 K C 0.149 176.412 176.600 -0.562 0.000 1.056 160 K CA 0.010 56.100 56.287 -0.329 0.000 1.069 160 K CB 0.524 32.785 32.500 -0.398 0.000 0.888 160 K HN 0.693 nan 8.250 nan 0.000 0.546 161 H N 0.340 119.401 119.070 -0.015 0.000 2.865 161 H HA 0.348 4.906 4.556 0.003 0.000 0.372 161 H C -2.581 172.773 175.328 0.044 0.000 1.173 161 H CA -2.180 53.870 56.048 0.003 0.000 1.147 161 H CB 1.743 31.502 29.762 -0.004 0.000 1.805 161 H HN -0.256 nan 8.280 nan 0.000 0.553 162 P HA 0.226 nan 4.420 nan 0.000 0.266 162 P C -1.059 176.486 177.300 0.408 0.000 1.195 162 P CA 0.038 63.296 63.100 0.264 0.000 0.768 162 P CB 0.591 32.413 31.700 0.204 0.000 0.838 163 A N 2.930 125.966 122.820 0.359 0.000 2.455 163 A HA 0.654 4.976 4.320 0.003 0.000 0.300 163 A C -1.705 175.793 177.584 -0.144 0.000 1.040 163 A CA -0.569 51.576 52.037 0.179 0.000 0.697 163 A CB 1.019 20.197 19.000 0.296 0.000 1.265 163 A HN 0.508 nan 8.150 nan 0.000 0.407 164 L N 1.860 122.607 121.223 -0.793 0.000 2.341 164 L HA 0.940 5.281 4.340 0.003 0.000 0.278 164 L C -1.861 174.253 176.870 -1.259 0.000 1.005 164 L CA -0.425 53.822 54.840 -0.989 0.000 0.818 164 L CB 1.014 42.128 42.059 -1.574 0.000 1.259 164 L HN 0.526 nan 8.230 nan 0.000 0.418 165 F N 3.403 123.040 119.950 -0.522 0.000 2.529 165 F HA 0.530 5.059 4.527 0.003 0.000 0.320 165 F C -0.222 175.218 175.800 -0.601 0.000 1.118 165 F CA -0.548 57.152 58.000 -0.500 0.000 0.915 165 F CB 1.620 40.471 39.000 -0.249 0.000 1.161 165 F HN 0.403 nan 8.300 nan 0.000 0.445 166 H N 4.878 123.812 119.070 -0.227 0.000 2.511 166 H HA 0.526 5.084 4.556 0.003 0.000 0.328 166 H C -0.601 174.765 175.328 0.063 0.000 1.044 166 H CA -0.564 55.470 56.048 -0.023 0.000 1.212 166 H CB 1.605 31.172 29.762 -0.326 0.000 1.428 166 H HN 0.398 nan 8.280 nan 0.000 0.483 167 M N 1.697 121.415 119.600 0.197 0.000 2.395 167 M HA 0.291 4.772 4.480 0.003 0.000 0.307 167 M C 0.743 177.292 176.300 0.416 0.000 1.091 167 M CA -0.786 54.566 55.300 0.086 0.000 0.919 167 M CB 2.142 34.246 32.600 -0.828 0.000 1.662 167 M HN 0.642 nan 8.290 nan 0.000 0.440 168 G N 0.704 109.830 108.800 0.542 0.000 2.370 168 G HA2 0.436 4.398 3.960 0.003 0.000 0.272 168 G HA3 0.436 4.398 3.960 0.003 0.000 0.272 168 G C 0.830 175.969 174.900 0.399 0.000 1.208 168 G CA -0.305 45.057 45.100 0.438 0.000 0.856 168 G HN 0.974 nan 8.290 nan 0.000 0.500 169 G N 0.678 109.668 108.800 0.316 0.000 2.534 169 G HA2 -0.075 3.887 3.960 0.003 0.000 0.217 169 G HA3 -0.075 3.887 3.960 0.003 0.000 0.217 169 G C 1.132 176.085 174.900 0.088 0.000 1.128 169 G CA 0.306 45.545 45.100 0.231 0.000 0.784 169 G HN 0.628 nan 8.290 nan 0.000 0.542 170 Q N 0.073 119.924 119.800 0.085 0.000 2.175 170 Q HA 0.107 4.449 4.340 0.003 0.000 0.225 170 Q C -0.687 175.306 176.000 -0.011 0.000 0.837 170 Q CA -0.391 55.430 55.803 0.031 0.000 1.032 170 Q CB 0.836 29.647 28.738 0.122 0.000 1.137 170 Q HN 0.222 nan 8.270 nan 0.000 0.483 171 D N 0.227 120.643 120.400 0.025 0.000 2.339 171 D HA 0.011 4.652 4.640 0.003 0.000 0.241 171 D C 0.501 176.761 176.300 -0.066 0.000 1.183 171 D CA -0.103 53.980 54.000 0.140 0.000 0.859 171 D CB 0.611 41.630 40.800 0.365 0.000 1.067 171 D HN 0.186 nan 8.370 nan 0.000 0.484 172 H N 3.738 122.859 119.070 0.085 0.000 2.543 172 H HA -0.012 4.546 4.556 0.003 0.000 0.269 172 H C 0.875 176.210 175.328 0.011 0.000 1.005 172 H CA 0.123 56.183 56.048 0.021 0.000 1.146 172 H CB 0.267 30.002 29.762 -0.045 0.000 1.353 172 H HN 0.468 nan 8.280 nan 0.000 0.595 173 F N 0.444 120.466 119.950 0.121 0.000 2.451 173 F HA -0.064 4.464 4.527 0.003 0.000 0.299 173 F C 1.147 177.014 175.800 0.111 0.000 1.101 173 F CA 0.574 58.642 58.000 0.113 0.000 1.436 173 F CB 0.447 39.516 39.000 0.116 0.000 1.074 173 F HN -0.154 nan 8.300 nan 0.000 0.553 174 V N 1.244 121.317 119.914 0.264 0.000 2.315 174 V HA 0.286 4.407 4.120 0.003 0.000 0.265 174 V C -2.267 173.866 176.094 0.064 0.000 1.019 174 V CA -1.897 60.516 62.300 0.189 0.000 0.824 174 V CB 0.315 32.313 31.823 0.293 0.000 1.072 174 V HN -0.142 nan 8.190 nan 0.000 0.448 175 P HA 0.263 nan 4.420 nan 0.000 0.273 175 P C 1.134 178.412 177.300 -0.037 0.000 1.250 175 P CA 0.008 63.116 63.100 0.013 0.000 0.793 175 P CB 0.931 32.664 31.700 0.055 0.000 1.011 176 A N 2.718 125.505 122.820 -0.055 0.000 1.917 176 A HA -0.155 4.167 4.320 0.003 0.000 0.219 176 A C -0.330 177.187 177.584 -0.112 0.000 1.182 176 A CA 2.077 54.049 52.037 -0.109 0.000 0.633 176 A CB -2.567 16.381 19.000 -0.087 0.000 0.819 176 A HN 0.555 nan 8.150 nan 0.000 0.448 177 P HA -0.058 nan 4.420 nan 0.000 0.219 177 P C 1.467 178.731 177.300 -0.060 0.000 1.150 177 P CA 1.636 64.701 63.100 -0.059 0.000 0.814 177 P CB -0.127 31.555 31.700 -0.031 0.000 0.787 178 S N 0.060 115.735 115.700 -0.041 0.000 2.387 178 S HA -0.094 4.378 4.470 0.003 0.000 0.226 178 S C 2.164 176.731 174.600 -0.054 0.000 1.026 178 S CA 0.847 59.034 58.200 -0.022 0.000 0.972 178 S CB -0.665 62.552 63.200 0.027 0.000 0.814 178 S HN 0.199 nan 8.310 nan 0.000 0.477 179 R N 1.441 121.865 120.500 -0.127 0.000 2.081 179 R HA -0.130 4.211 4.340 0.003 0.000 0.235 179 R C 2.418 178.518 176.300 -0.332 0.000 1.131 179 R CA 1.711 57.604 56.100 -0.345 0.000 0.960 179 R CB -0.319 29.562 30.300 -0.698 0.000 0.856 179 R HN 0.449 nan 8.270 nan 0.000 0.436 180 Q N 0.409 120.060 119.800 -0.249 0.000 2.084 180 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 180 Q C 2.219 178.155 176.000 -0.107 0.000 0.978 180 Q CA 1.616 57.308 55.803 -0.185 0.000 0.844 180 Q CB -0.054 28.603 28.738 -0.134 0.000 0.898 180 Q HN 0.461 nan 8.270 nan 0.000 0.426 181 L N 0.227 121.403 121.223 -0.079 0.000 2.012 181 L HA -0.237 4.105 4.340 0.003 0.000 0.210 181 L C 2.401 179.246 176.870 -0.041 0.000 1.073 181 L CA 1.178 55.993 54.840 -0.042 0.000 0.748 181 L CB -0.379 41.662 42.059 -0.029 0.000 0.891 181 L HN 0.320 nan 8.230 nan 0.000 0.431 182 I N -0.889 119.628 120.570 -0.088 0.000 2.179 182 I HA -0.277 3.894 4.170 0.003 0.000 0.242 182 I C 2.511 178.553 176.117 -0.125 0.000 1.088 182 I CA 1.495 62.667 61.300 -0.213 0.000 1.357 182 I CB -0.525 37.301 38.000 -0.290 0.000 1.051 182 I HN 0.246 nan 8.210 nan 0.000 0.409 183 T N 0.184 114.735 114.554 -0.005 0.000 2.684 183 T HA -0.205 4.146 4.350 0.003 0.000 0.267 183 T C 1.770 176.507 174.700 0.061 0.000 1.036 183 T CA 1.554 63.693 62.100 0.066 0.000 1.148 183 T CB -0.263 68.594 68.868 -0.019 0.000 0.863 183 T HN 0.419 nan 8.240 nan 0.000 0.436 184 E N 0.216 120.430 120.200 0.023 0.000 2.072 184 E HA -0.025 4.327 4.350 0.003 0.000 0.191 184 E C 2.561 179.208 176.600 0.079 0.000 0.985 184 E CA 0.829 57.252 56.400 0.037 0.000 0.801 184 E CB -0.311 29.395 29.700 0.010 0.000 0.750 184 E HN 0.528 nan 8.360 nan 0.000 0.452 185 G N 0.686 109.548 108.800 0.105 0.000 2.414 185 G HA2 -0.219 3.743 3.960 0.003 0.000 0.215 185 G HA3 -0.219 3.743 3.960 0.003 0.000 0.215 185 G C 1.186 176.235 174.900 0.247 0.000 1.188 185 G CA 0.255 45.450 45.100 0.157 0.000 0.783 185 G HN 0.110 nan 8.290 nan 0.000 0.537 186 F N 2.026 121.963 119.950 -0.022 0.000 2.269 186 F HA 0.078 4.607 4.527 0.003 0.000 0.301 186 F C 2.799 178.608 175.800 0.015 0.000 1.082 186 F CA 0.389 58.382 58.000 -0.013 0.000 1.360 186 F CB -0.697 38.269 39.000 -0.056 0.000 1.041 186 F HN 0.179 nan 8.300 nan 0.000 0.512 187 G N -0.628 108.294 108.800 0.203 0.000 2.498 187 G HA2 -0.137 3.825 3.960 0.003 0.000 0.219 187 G HA3 -0.137 3.825 3.960 0.003 0.000 0.219 187 G C 1.814 176.762 174.900 0.080 0.000 1.119 187 G CA 0.716 45.886 45.100 0.118 0.000 0.766 187 G HN 0.432 nan 8.290 nan 0.000 0.552 188 A N -0.291 122.574 122.820 0.075 0.000 2.167 188 A HA 0.133 4.455 4.320 0.003 0.000 0.214 188 A C 1.179 178.781 177.584 0.030 0.000 1.151 188 A CA 0.434 52.498 52.037 0.045 0.000 0.735 188 A CB -0.035 18.989 19.000 0.039 0.000 0.802 188 A HN 0.311 nan 8.150 nan 0.000 0.467 189 N N -0.251 118.467 118.700 0.029 0.000 2.524 189 N HA 0.265 5.007 4.740 0.003 0.000 0.261 189 N C -2.466 173.059 175.510 0.026 0.000 0.998 189 N CA -2.093 50.963 53.050 0.009 0.000 0.915 189 N CB 1.880 40.354 38.487 -0.023 0.000 1.187 189 N HN -0.090 nan 8.380 nan 0.000 0.507 190 P HA -0.045 nan 4.420 nan 0.000 0.228 190 P C 1.259 178.591 177.300 0.054 0.000 1.151 190 P CA 0.590 63.715 63.100 0.041 0.000 0.770 190 P CB 0.593 32.313 31.700 0.034 0.000 0.786 191 L N -1.487 119.762 121.223 0.044 0.000 2.395 191 L HA 0.034 4.376 4.340 0.003 0.000 0.218 191 L C 1.319 178.254 176.870 0.109 0.000 1.130 191 L CA 0.335 55.217 54.840 0.070 0.000 0.826 191 L CB -0.307 41.770 42.059 0.030 0.000 0.941 191 L HN -0.048 nan 8.230 nan 0.000 0.451 192 L N 0.131 121.404 121.223 0.084 0.000 2.307 192 L HA 0.310 4.651 4.340 0.003 0.000 0.282 192 L C -0.322 176.628 176.870 0.134 0.000 1.051 192 L CA -0.104 54.812 54.840 0.128 0.000 0.804 192 L CB 1.337 43.414 42.059 0.030 0.000 1.197 192 L HN 0.088 nan 8.230 nan 0.000 0.431 193 Q N 2.453 122.326 119.800 0.122 0.000 2.337 193 Q HA 0.590 4.932 4.340 0.003 0.000 0.270 193 Q C -1.423 174.549 176.000 -0.046 0.000 1.043 193 Q CA -0.514 55.273 55.803 -0.027 0.000 0.794 193 Q CB 3.566 32.218 28.738 -0.144 0.000 1.281 193 Q HN 0.402 nan 8.270 nan 0.000 0.446 194 V N 3.672 123.489 119.914 -0.161 0.000 2.577 194 V HA 0.446 4.568 4.120 0.003 0.000 0.303 194 V C -1.433 174.371 176.094 -0.482 0.000 1.042 194 V CA -0.400 61.748 62.300 -0.253 0.000 0.872 194 V CB 1.597 33.285 31.823 -0.224 0.000 0.998 194 V HN 0.803 nan 8.190 nan 0.000 0.423 195 H N 4.514 123.383 119.070 -0.335 0.000 2.492 195 H HA 0.432 4.990 4.556 0.003 0.000 0.345 195 H C -1.432 173.545 175.328 -0.585 0.000 1.136 195 H CA -0.245 55.603 56.048 -0.334 0.000 1.202 195 H CB 1.649 31.288 29.762 -0.205 0.000 1.524 195 H HN 0.713 nan 8.280 nan 0.000 0.506 196 W N 2.081 123.307 121.300 -0.124 0.000 2.573 196 W HA 0.323 4.985 4.660 0.003 0.000 0.326 196 W C -0.814 175.504 176.519 -0.335 0.000 1.049 196 W CA -0.673 56.616 57.345 -0.093 0.000 1.220 196 W CB 0.818 30.245 29.460 -0.055 0.000 1.373 196 W HN 0.433 nan 8.180 nan 0.000 0.507 197 Y N 2.708 123.077 120.300 0.116 0.000 2.478 197 Y HA 0.186 4.738 4.550 0.003 0.000 0.329 197 Y C 1.322 177.197 175.900 -0.041 0.000 0.967 197 Y CA -0.830 57.221 58.100 -0.082 0.000 1.255 197 Y CB 0.888 39.084 38.460 -0.440 0.000 1.103 197 Y HN 0.426 nan 8.280 nan 0.000 0.497 198 E N 1.370 121.601 120.200 0.052 0.000 2.338 198 E HA -0.115 4.237 4.350 0.003 0.000 0.197 198 E C 0.471 177.088 176.600 0.029 0.000 1.007 198 E CA 0.889 57.319 56.400 0.051 0.000 0.849 198 E CB 0.272 29.984 29.700 0.021 0.000 0.774 198 E HN 0.687 nan 8.360 nan 0.000 0.506 199 E N -0.175 120.022 120.200 -0.004 0.000 2.499 199 E HA 0.329 4.681 4.350 0.003 0.000 0.199 199 E C -0.097 176.478 176.600 -0.042 0.000 1.016 199 E CA -0.204 56.185 56.400 -0.017 0.000 0.933 199 E CB 0.772 30.453 29.700 -0.033 0.000 1.050 199 E HN 0.053 nan 8.360 nan 0.000 0.462 200 A N -0.002 122.785 122.820 -0.054 0.000 2.401 200 A HA 0.789 5.111 4.320 0.003 0.000 0.310 200 A C 0.359 177.986 177.584 0.072 0.000 1.075 200 A CA -0.222 51.764 52.037 -0.085 0.000 0.746 200 A CB 1.703 20.403 19.000 -0.499 0.000 1.277 200 A HN 0.135 nan 8.150 nan 0.000 0.425 201 G N -0.692 108.194 108.800 0.143 0.000 3.008 201 G HA2 0.492 4.454 3.960 0.003 0.000 0.181 201 G HA3 0.492 4.454 3.960 0.003 0.000 0.181 201 G C -0.444 174.593 174.900 0.229 0.000 1.309 201 G CA -0.449 44.774 45.100 0.206 0.000 1.009 201 G HN 0.912 nan 8.290 nan 0.000 0.584 202 H N -0.542 118.563 119.070 0.058 0.000 2.771 202 H HA 0.321 4.879 4.556 0.003 0.000 0.364 202 H C 1.006 176.056 175.328 -0.465 0.000 1.133 202 H CA 1.448 57.380 56.048 -0.193 0.000 1.423 202 H CB 0.670 30.487 29.762 0.092 0.000 1.425 202 H HN 0.440 nan 8.280 nan 0.000 0.606 203 S N 2.075 116.865 115.700 -1.516 0.000 3.561 203 S HA -0.271 4.201 4.470 0.003 0.000 0.318 203 S C 1.016 175.300 174.600 -0.526 0.000 1.181 203 S CA 0.859 58.469 58.200 -0.984 0.000 0.916 203 S CB -2.210 60.788 63.200 -0.337 0.000 0.966 203 S HN 0.725 nan 8.310 nan 0.000 0.550 204 F N -0.072 119.594 119.950 -0.474 0.000 2.546 204 F HA 0.459 4.988 4.527 0.003 0.000 0.298 204 F C 1.690 177.496 175.800 0.009 0.000 1.120 204 F CA 0.482 58.401 58.000 -0.135 0.000 1.456 204 F CB -0.579 38.354 39.000 -0.112 0.000 1.088 204 F HN 0.305 nan 8.300 nan 0.000 0.572 205 A N 0.440 123.187 122.820 -0.123 0.000 2.308 205 A HA 0.229 4.550 4.320 0.003 0.000 0.217 205 A C 1.053 178.618 177.584 -0.033 0.000 1.216 205 A CA -0.443 51.601 52.037 0.011 0.000 0.864 205 A CB -0.412 18.488 19.000 -0.167 0.000 0.902 205 A HN 0.342 nan 8.150 nan 0.000 0.499 206 R N 0.860 121.233 120.500 -0.212 0.000 2.207 206 R HA 0.253 4.595 4.340 0.003 0.000 0.334 206 R C 1.338 177.433 176.300 -0.342 0.000 1.013 206 R CA 0.583 56.370 56.100 -0.521 0.000 0.858 206 R CB 0.624 30.320 30.300 -1.007 0.000 1.094 206 R HN 0.358 nan 8.270 nan 0.000 0.457 207 T N -0.421 113.803 114.554 -0.549 0.000 2.849 207 T HA -0.200 4.152 4.350 0.003 0.000 0.270 207 T C 1.703 176.058 174.700 -0.575 0.000 1.066 207 T CA 1.629 63.111 62.100 -1.031 0.000 1.130 207 T CB -0.132 68.283 68.868 -0.754 0.000 0.864 207 T HN 0.562 nan 8.240 nan 0.000 0.481 208 S N 0.494 115.980 115.700 -0.357 0.000 2.522 208 S HA 0.145 4.617 4.470 0.003 0.000 0.227 208 S C 1.070 175.548 174.600 -0.203 0.000 0.986 208 S CA 0.045 58.096 58.200 -0.249 0.000 0.929 208 S CB -0.428 62.636 63.200 -0.225 0.000 0.769 208 S HN 0.504 nan 8.310 nan 0.000 0.529 209 S N 1.355 116.940 115.700 -0.192 0.000 2.586 209 S HA 0.371 4.843 4.470 0.003 0.000 0.274 209 S C 1.308 175.893 174.600 -0.025 0.000 1.281 209 S CA -0.063 58.063 58.200 -0.122 0.000 1.035 209 S CB 1.128 64.254 63.200 -0.124 0.000 0.962 209 S HN 0.576 nan 8.310 nan 0.000 0.512 210 S N 3.170 118.860 115.700 -0.015 0.000 2.474 210 S HA 0.016 4.488 4.470 0.003 0.000 0.235 210 S C 1.509 176.137 174.600 0.047 0.000 0.997 210 S CA 0.750 58.961 58.200 0.018 0.000 0.949 210 S CB -0.509 62.699 63.200 0.013 0.000 0.766 210 S HN 0.879 nan 8.310 nan 0.000 0.517 211 G N -0.358 108.470 108.800 0.047 0.000 3.141 211 G HA2 0.150 4.112 3.960 0.003 0.000 0.218 211 G HA3 0.150 4.112 3.960 0.003 0.000 0.218 211 G C 0.009 174.968 174.900 0.099 0.000 1.170 211 G CA -0.593 44.544 45.100 0.062 0.000 0.769 211 G HN 0.520 nan 8.290 nan 0.000 0.546 212 Y N 1.232 121.516 120.300 -0.026 0.000 2.712 212 Y HA 0.322 4.874 4.550 0.003 0.000 0.333 212 Y C -0.414 175.505 175.900 0.032 0.000 1.225 212 Y CA -0.184 57.912 58.100 -0.006 0.000 1.499 212 Y CB 0.886 39.317 38.460 -0.047 0.000 1.288 212 Y HN -0.112 nan 8.280 nan 0.000 0.575 213 V N 7.817 127.386 119.914 -0.574 0.000 2.447 213 V HA 0.371 4.492 4.120 0.003 0.000 0.292 213 V C 0.604 176.234 176.094 -0.774 0.000 1.021 213 V CA -0.189 61.810 62.300 -0.502 0.000 0.850 213 V CB 0.809 32.478 31.823 -0.256 0.000 1.005 213 V HN 1.026 nan 8.190 nan 0.000 0.426 214 A N 3.775 126.130 122.820 -0.774 0.000 1.933 214 A HA -0.105 4.217 4.320 0.003 0.000 0.218 214 A C 2.319 179.778 177.584 -0.208 0.000 1.175 214 A CA 2.171 53.904 52.037 -0.507 0.000 0.628 214 A CB -0.308 18.625 19.000 -0.111 0.000 0.814 214 A HN 1.034 nan 8.150 nan 0.000 0.444 215 S N 0.241 115.846 115.700 -0.159 0.000 2.368 215 S HA 0.035 4.507 4.470 0.003 0.000 0.224 215 S C 2.105 176.660 174.600 -0.075 0.000 1.029 215 S CA 1.315 59.468 58.200 -0.079 0.000 0.988 215 S CB -0.693 62.473 63.200 -0.056 0.000 0.838 215 S HN 0.863 nan 8.310 nan 0.000 0.462 216 A N 2.230 124.954 122.820 -0.160 0.000 1.898 216 A HA 0.385 4.707 4.320 0.003 0.000 0.216 216 A C 2.558 180.058 177.584 -0.141 0.000 1.181 216 A CA 1.604 53.490 52.037 -0.251 0.000 0.620 216 A CB -1.505 17.082 19.000 -0.689 0.000 0.819 216 A HN 0.842 nan 8.150 nan 0.000 0.442 217 A N 0.064 122.901 122.820 0.029 0.000 1.883 217 A HA 0.080 4.402 4.320 0.003 0.000 0.217 217 A C 2.510 180.129 177.584 0.057 0.000 1.186 217 A CA 2.350 54.480 52.037 0.155 0.000 0.624 217 A CB -1.058 18.009 19.000 0.112 0.000 0.822 217 A HN 1.069 nan 8.150 nan 0.000 0.444 218 A N -0.776 122.060 122.820 0.026 0.000 1.898 218 A HA 0.010 4.331 4.320 0.003 0.000 0.216 218 A C 2.142 179.763 177.584 0.061 0.000 1.181 218 A CA 1.716 53.783 52.037 0.051 0.000 0.620 218 A CB -0.598 18.431 19.000 0.048 0.000 0.819 218 A HN 0.685 nan 8.150 nan 0.000 0.442 219 L N -0.214 121.040 121.223 0.051 0.000 2.017 219 L HA -0.028 4.314 4.340 0.003 0.000 0.208 219 L C 2.661 179.562 176.870 0.052 0.000 1.073 219 L CA 2.235 57.125 54.840 0.083 0.000 0.745 219 L CB -0.862 41.287 42.059 0.150 0.000 0.894 219 L HN 0.331 nan 8.230 nan 0.000 0.432 220 A N -0.489 122.277 122.820 -0.090 0.000 1.902 220 A HA -0.204 4.117 4.320 0.003 0.000 0.217 220 A C 2.082 179.521 177.584 -0.241 0.000 1.181 220 A CA 1.787 53.537 52.037 -0.480 0.000 0.623 220 A CB -0.790 17.684 19.000 -0.876 0.000 0.818 220 A HN 0.589 nan 8.150 nan 0.000 0.443 221 N N 0.373 119.093 118.700 0.034 0.000 2.166 221 N HA -0.172 4.570 4.740 0.003 0.000 0.186 221 N C 1.769 177.490 175.510 0.351 0.000 1.019 221 N CA 1.677 54.899 53.050 0.287 0.000 0.856 221 N CB -0.442 38.164 38.487 0.198 0.000 0.993 221 N HN 0.856 nan 8.380 nan 0.000 0.426 222 E N 0.881 121.212 120.200 0.217 0.000 2.152 222 E HA -0.097 4.254 4.350 0.003 0.000 0.192 222 E C 1.758 178.467 176.600 0.182 0.000 0.983 222 E CA 0.637 57.159 56.400 0.203 0.000 0.818 222 E CB -0.178 29.610 29.700 0.147 0.000 0.758 222 E HN 0.243 nan 8.360 nan 0.000 0.467 223 R N 0.516 121.109 120.500 0.154 0.000 2.075 223 R HA -0.045 4.296 4.340 0.003 0.000 0.232 223 R C 2.422 178.864 176.300 0.238 0.000 1.126 223 R CA 1.947 58.152 56.100 0.175 0.000 0.963 223 R CB -0.372 30.028 30.300 0.166 0.000 0.858 223 R HN 0.199 nan 8.270 nan 0.000 0.435 224 T N 1.526 116.242 114.554 0.271 0.000 2.684 224 T HA -0.107 4.244 4.350 0.003 0.000 0.267 224 T C 1.820 176.673 174.700 0.254 0.000 1.036 224 T CA 1.158 63.439 62.100 0.301 0.000 1.148 224 T CB -0.129 69.001 68.868 0.438 0.000 0.863 224 T HN 0.129 nan 8.240 nan 0.000 0.436 225 L N 0.682 122.038 121.223 0.221 0.000 2.093 225 L HA -0.075 4.266 4.340 0.003 0.000 0.208 225 L C 2.420 179.391 176.870 0.168 0.000 1.085 225 L CA 1.022 55.942 54.840 0.133 0.000 0.755 225 L CB -0.509 41.625 42.059 0.124 0.000 0.904 225 L HN 0.139 nan 8.230 nan 0.000 0.435 226 D N -0.322 120.191 120.400 0.188 0.000 2.178 226 D HA -0.190 4.452 4.640 0.003 0.000 0.202 226 D C 1.877 178.298 176.300 0.202 0.000 0.974 226 D CA 1.087 55.190 54.000 0.171 0.000 0.841 226 D CB -0.065 40.832 40.800 0.162 0.000 0.953 226 D HN 0.219 nan 8.370 nan 0.000 0.478 227 F N 0.799 120.790 119.950 0.068 0.000 2.259 227 F HA 0.027 4.556 4.527 0.003 0.000 0.298 227 F C 1.884 177.704 175.800 0.032 0.000 1.088 227 F CA 0.833 58.861 58.000 0.047 0.000 1.358 227 F CB 0.020 39.040 39.000 0.033 0.000 1.040 227 F HN -0.131 nan 8.300 nan 0.000 0.505 228 L N -0.508 120.786 121.223 0.118 0.000 2.446 228 L HA 0.083 4.425 4.340 0.003 0.000 0.219 228 L C 2.623 179.556 176.870 0.106 0.000 1.116 228 L CA 0.618 55.458 54.840 0.001 0.000 0.844 228 L CB -0.918 41.064 42.059 -0.128 0.000 0.970 228 L HN 0.165 nan 8.230 nan 0.000 0.457 229 A N 1.168 124.067 122.820 0.132 0.000 1.948 229 A HA -0.135 4.187 4.320 0.003 0.000 0.220 229 A C -0.156 177.453 177.584 0.042 0.000 1.177 229 A CA 1.537 53.647 52.037 0.121 0.000 0.636 229 A CB -1.610 17.441 19.000 0.084 0.000 0.815 229 A HN 0.271 nan 8.150 nan 0.000 0.449 230 P HA -0.092 nan 4.420 nan 0.000 0.225 230 P C 1.035 178.321 177.300 -0.023 0.000 1.148 230 P CA 0.667 63.749 63.100 -0.030 0.000 0.779 230 P CB -0.110 31.548 31.700 -0.070 0.000 0.780 231 L N -1.700 119.525 121.223 0.003 0.000 2.465 231 L HA -0.065 4.277 4.340 0.003 0.000 0.224 231 L C 1.232 178.109 176.870 0.012 0.000 1.145 231 L CA 0.621 55.473 54.840 0.020 0.000 0.834 231 L CB -0.682 41.422 42.059 0.075 0.000 0.944 231 L HN 0.110 nan 8.230 nan 0.000 0.451 232 Q N -0.248 119.543 119.800 -0.016 0.000 2.354 232 Q HA 0.189 4.531 4.340 0.003 0.000 0.244 232 Q C 0.260 176.226 176.000 -0.057 0.000 0.969 232 Q CA -0.379 55.374 55.803 -0.082 0.000 0.885 232 Q CB 1.334 29.982 28.738 -0.150 0.000 1.241 232 Q HN 0.139 nan 8.270 nan 0.000 0.461 233 S N 0.000 115.661 115.700 -0.065 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 -0.046 0.000 1.107 233 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517