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 1gy8_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRVLVCGG AGYIGSHFVR ALLRDTNHSV VIVDSLVGTH GKSDHVETRE DATA SEQUENCE NVARKLQQSD GPKPPWADRY AALEVGDVRN EDFLNGVFTR HGPIDAVVHM DATA SEQUENCE CAFLAVGESV RDPLKYYDNN VVGILRLLQA MLLHKCDKII FSSSAAIFGN DATA SEQUENCE PTMXXXXXNA EPIDINAKKS PESPYGESKL IAERMIRDCA EAYGIKGICL DATA SEQUENCE RYFNACGAHE DGDIGEHYQG STHLIPIILG RVMSDIAPDX XXXXXXXXXX DATA SEQUENCE DKRMPIFGTD YPTPDGTCVR DYVHVCDLAS AHILALDYVE KLGPNDKSKY DATA SEQUENCE FSVFNLGTSR GYSVREVIEV ARKTTGHPIP VRECGRREGD PAYLVAASDK DATA SEQUENCE AREVLGWKPK YDTLEAIMET SWKFQRTHPN GYA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.685 174.600 0.142 0.000 1.055 -1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 -1 S CB 0.000 63.258 63.200 0.097 0.000 0.593 0 H N 2.992 122.087 119.070 0.041 0.000 3.190 0 H HA 0.195 4.751 4.556 -0.000 0.000 0.308 0 H C -0.399 175.064 175.328 0.225 0.000 0.972 0 H CA 1.512 57.632 56.048 0.119 0.000 1.349 0 H CB 0.331 30.122 29.762 0.048 0.000 1.267 0 H HN 0.826 nan 8.280 nan 0.000 0.584 1 M N 4.910 124.311 119.600 -0.332 0.000 2.414 1 M HA 0.279 4.759 4.480 -0.000 0.000 0.287 1 M C -1.253 174.792 176.300 -0.425 0.000 1.181 1 M CA -0.544 54.612 55.300 -0.239 0.000 0.933 1 M CB 1.522 33.995 32.600 -0.211 0.000 1.732 1 M HN 0.586 nan 8.290 nan 0.000 0.486 2 R N 2.982 123.359 120.500 -0.206 0.000 2.210 2 R HA 0.520 4.860 4.340 -0.000 0.000 0.338 2 R C -1.229 174.981 176.300 -0.151 0.000 1.062 2 R CA -0.494 55.524 56.100 -0.137 0.000 0.902 2 R CB 0.661 30.956 30.300 -0.009 0.000 1.050 2 R HN 0.428 nan 8.270 nan 0.000 0.461 3 V N 5.165 124.975 119.914 -0.174 0.000 2.394 3 V HA 0.212 4.332 4.120 -0.000 0.000 0.282 3 V C -0.303 175.711 176.094 -0.134 0.000 1.031 3 V CA -0.893 61.322 62.300 -0.143 0.000 0.881 3 V CB 1.484 33.224 31.823 -0.138 0.000 0.982 3 V HN 0.483 nan 8.190 nan 0.000 0.451 4 L N 6.968 128.112 121.223 -0.132 0.000 2.257 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.290 4 L C -0.273 176.565 176.870 -0.054 0.000 1.044 4 L CA 0.207 54.943 54.840 -0.174 0.000 0.810 4 L CB 1.400 43.266 42.059 -0.321 0.000 1.193 4 L HN 0.462 nan 8.230 nan 0.000 0.425 5 V N 5.239 125.130 119.914 -0.038 0.000 2.294 5 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 5 V C -0.032 176.067 176.094 0.009 0.000 1.027 5 V CA -0.632 61.695 62.300 0.045 0.000 0.823 5 V CB 0.560 32.434 31.823 0.085 0.000 1.030 5 V HN 0.842 nan 8.190 nan 0.000 0.457 6 C N 4.012 123.318 119.300 0.010 0.000 2.576 6 C HA 0.563 5.023 4.460 -0.000 0.000 0.401 6 C C 1.592 176.534 174.990 -0.080 0.000 1.314 6 C CA 0.530 59.525 59.018 -0.037 0.000 1.855 6 C CB -0.381 27.317 27.740 -0.070 0.000 2.537 6 C HN 1.290 nan 8.230 nan 0.000 0.578 7 G N 2.846 111.613 108.800 -0.055 0.000 2.143 7 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 7 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 7 G C 0.911 175.814 174.900 0.005 0.000 0.991 7 G CA 0.434 45.508 45.100 -0.043 0.000 0.689 7 G HN 1.222 nan 8.290 nan 0.000 0.522 8 G N -0.072 108.734 108.800 0.010 0.000 2.559 8 G HA2 0.285 4.245 3.960 -0.000 0.000 0.216 8 G HA3 0.285 4.245 3.960 -0.000 0.000 0.216 8 G C 1.567 176.480 174.900 0.023 0.000 1.126 8 G CA 1.776 46.889 45.100 0.022 0.000 0.778 8 G HN 1.591 nan 8.290 nan 0.000 0.543 9 A N 0.111 122.956 122.820 0.041 0.000 2.251 9 A HA 0.562 4.882 4.320 -0.000 0.000 0.209 9 A C 1.592 179.325 177.584 0.248 0.000 1.187 9 A CA 0.699 52.797 52.037 0.101 0.000 0.823 9 A CB -0.119 18.919 19.000 0.064 0.000 0.846 9 A HN 0.467 nan 8.150 nan 0.000 0.486 10 G N -2.103 106.788 108.800 0.152 0.000 2.553 10 G HA2 0.263 4.223 3.960 -0.000 0.000 0.278 10 G HA3 0.263 4.223 3.960 -0.000 0.000 0.278 10 G C 0.682 175.708 174.900 0.209 0.000 1.349 10 G CA 0.125 45.325 45.100 0.166 0.000 1.037 10 G HN 0.237 nan 8.290 nan 0.000 0.508 11 Y N -0.125 120.213 120.300 0.063 0.000 2.049 11 Y HA -0.146 4.404 4.550 -0.000 0.000 0.277 11 Y C 2.588 178.553 175.900 0.109 0.000 1.143 11 Y CA 1.892 60.028 58.100 0.060 0.000 1.115 11 Y CB -0.420 38.032 38.460 -0.013 0.000 0.975 11 Y HN 0.259 nan 8.280 nan 0.000 0.487 12 I N -0.039 120.402 120.570 -0.215 0.000 2.439 12 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 12 I C 2.630 178.680 176.117 -0.112 0.000 1.139 12 I CA 1.126 62.210 61.300 -0.360 0.000 1.438 12 I CB -1.033 36.763 38.000 -0.340 0.000 1.085 12 I HN 0.382 nan 8.210 nan 0.000 0.427 13 G N 0.360 109.156 108.800 -0.006 0.000 2.418 13 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 13 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 13 G C 1.763 176.692 174.900 0.049 0.000 1.158 13 G CA 0.920 46.053 45.100 0.055 0.000 0.771 13 G HN 0.341 nan 8.290 nan 0.000 0.545 14 S N 0.178 115.903 115.700 0.043 0.000 2.382 14 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 14 S C 2.036 176.544 174.600 -0.155 0.000 1.027 14 S CA 1.408 59.584 58.200 -0.041 0.000 0.991 14 S CB -0.342 62.867 63.200 0.014 0.000 0.823 14 S HN 0.605 nan 8.310 nan 0.000 0.469 15 H N -0.527 118.488 119.070 -0.093 0.000 2.428 15 H HA 0.095 4.651 4.556 0.000 0.000 0.296 15 H C 1.713 177.016 175.328 -0.042 0.000 1.062 15 H CA 1.231 57.231 56.048 -0.081 0.000 1.350 15 H CB -0.217 29.468 29.762 -0.128 0.000 1.403 15 H HN 0.399 nan 8.280 nan 0.000 0.533 16 F N 0.611 120.493 119.950 -0.114 0.000 2.163 16 F HA -0.117 4.410 4.527 0.000 0.000 0.297 16 F C 1.999 177.724 175.800 -0.124 0.000 1.094 16 F CA 0.689 58.586 58.000 -0.172 0.000 1.290 16 F CB -0.724 38.084 39.000 -0.320 0.000 1.017 16 F HN -0.077 nan 8.300 nan 0.000 0.483 17 V N 1.429 121.132 119.914 -0.350 0.000 2.287 17 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 17 V C 2.675 178.558 176.094 -0.351 0.000 1.053 17 V CA 2.328 64.370 62.300 -0.431 0.000 1.027 17 V CB -0.851 30.822 31.823 -0.249 0.000 0.646 17 V HN 0.354 nan 8.190 nan 0.000 0.447 18 R N 0.306 120.636 120.500 -0.284 0.000 2.105 18 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 18 R C 2.216 178.351 176.300 -0.275 0.000 1.135 18 R CA 1.746 57.662 56.100 -0.307 0.000 0.967 18 R CB -0.441 29.631 30.300 -0.379 0.000 0.861 18 R HN 0.486 nan 8.270 nan 0.000 0.442 19 A N 0.809 123.512 122.820 -0.195 0.000 1.969 19 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 19 A C 2.155 179.641 177.584 -0.162 0.000 1.169 19 A CA 0.978 52.945 52.037 -0.118 0.000 0.635 19 A CB -0.384 18.624 19.000 0.014 0.000 0.810 19 A HN 0.351 nan 8.150 nan 0.000 0.445 20 L N -0.657 120.387 121.223 -0.299 0.000 2.056 20 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 20 L C 2.501 179.261 176.870 -0.184 0.000 1.078 20 L CA 1.041 55.719 54.840 -0.271 0.000 0.749 20 L CB -0.469 41.312 42.059 -0.463 0.000 0.901 20 L HN 0.377 nan 8.230 nan 0.000 0.433 21 L N -0.764 120.335 121.223 -0.207 0.000 2.141 21 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 21 L C 2.594 179.405 176.870 -0.097 0.000 1.094 21 L CA 1.227 55.979 54.840 -0.147 0.000 0.763 21 L CB -0.370 41.596 42.059 -0.156 0.000 0.908 21 L HN 0.251 nan 8.230 nan 0.000 0.437 22 R N -0.806 119.597 120.500 -0.162 0.000 2.206 22 R HA 0.021 4.361 4.340 -0.000 0.000 0.198 22 R C 0.698 176.983 176.300 -0.026 0.000 0.986 22 R CA 0.481 56.510 56.100 -0.118 0.000 1.029 22 R CB 0.230 30.268 30.300 -0.438 0.000 0.966 22 R HN 0.267 nan 8.270 nan 0.000 0.487 23 D N 0.184 120.552 120.400 -0.053 0.000 2.433 23 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 23 D C 0.539 176.815 176.300 -0.040 0.000 1.114 23 D CA 0.520 54.509 54.000 -0.018 0.000 0.837 23 D CB 1.011 41.810 40.800 -0.002 0.000 0.984 23 D HN 0.189 nan 8.370 nan 0.000 0.505 24 T N -2.736 111.768 114.554 -0.083 0.000 2.778 24 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 24 T C -0.107 174.481 174.700 -0.185 0.000 1.144 24 T CA -0.795 61.195 62.100 -0.182 0.000 1.010 24 T CB 1.359 70.061 68.868 -0.276 0.000 1.325 24 T HN -0.233 nan 8.240 nan 0.000 0.515 25 N N -0.550 117.975 118.700 -0.291 0.000 2.204 25 N HA 0.152 4.892 4.740 -0.000 0.000 0.219 25 N C -0.364 175.087 175.510 -0.098 0.000 1.151 25 N CA -0.471 52.500 53.050 -0.132 0.000 0.867 25 N CB 0.124 38.577 38.487 -0.057 0.000 1.043 25 N HN 0.483 nan 8.380 nan 0.000 0.516 26 H N 0.556 119.555 119.070 -0.120 0.000 2.690 26 H HA 0.178 4.734 4.556 -0.000 0.000 0.365 26 H C 0.219 175.407 175.328 -0.233 0.000 1.142 26 H CA 0.213 56.084 56.048 -0.295 0.000 1.417 26 H CB 0.850 30.473 29.762 -0.232 0.000 1.446 26 H HN -0.041 nan 8.280 nan 0.000 0.599 27 S N 1.434 117.039 115.700 -0.157 0.000 2.499 27 S HA 0.305 4.775 4.470 -0.000 0.000 0.279 27 S C -0.017 174.520 174.600 -0.104 0.000 1.219 27 S CA -0.787 57.388 58.200 -0.042 0.000 1.062 27 S CB 0.819 64.082 63.200 0.106 0.000 0.978 27 S HN 0.278 nan 8.310 nan 0.000 0.489 28 V N 4.238 124.076 119.914 -0.125 0.000 2.417 28 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 28 V C -0.434 175.565 176.094 -0.159 0.000 1.024 28 V CA -0.658 61.551 62.300 -0.152 0.000 0.861 28 V CB 1.610 33.327 31.823 -0.178 0.000 0.985 28 V HN 0.646 nan 8.190 nan 0.000 0.436 29 V N 6.240 126.036 119.914 -0.196 0.000 2.444 29 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 29 V C -0.266 175.693 176.094 -0.224 0.000 1.022 29 V CA -0.409 61.719 62.300 -0.288 0.000 0.850 29 V CB 1.778 33.327 31.823 -0.456 0.000 0.992 29 V HN 0.689 nan 8.190 nan 0.000 0.426 30 I N 4.727 125.188 120.570 -0.181 0.000 2.359 30 I HA 0.525 4.695 4.170 -0.000 0.000 0.294 30 I C -0.457 175.613 176.117 -0.078 0.000 0.987 30 I CA -0.771 60.463 61.300 -0.110 0.000 1.225 30 I CB 1.991 39.942 38.000 -0.083 0.000 1.366 30 I HN 0.413 nan 8.210 nan 0.000 0.466 31 V N 6.670 126.566 119.914 -0.031 0.000 2.376 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 31 V C -1.309 174.831 176.094 0.077 0.000 1.015 31 V CA 0.014 62.355 62.300 0.070 0.000 0.834 31 V CB 1.469 33.335 31.823 0.072 0.000 1.001 31 V HN 0.779 nan 8.190 nan 0.000 0.428 32 D N 3.330 123.778 120.400 0.079 0.000 2.859 32 D HA 0.298 4.938 4.640 -0.000 0.000 0.223 32 D C 0.664 176.964 176.300 0.001 0.000 1.218 32 D CA 0.250 54.267 54.000 0.029 0.000 0.850 32 D CB 2.881 43.691 40.800 0.017 0.000 1.656 32 D HN 0.572 nan 8.370 nan 0.000 0.484 33 S N 2.292 117.975 115.700 -0.028 0.000 2.528 33 S HA 0.072 4.542 4.470 -0.000 0.000 0.219 33 S C 1.539 176.124 174.600 -0.025 0.000 0.985 33 S CA 0.036 58.199 58.200 -0.062 0.000 0.914 33 S CB -0.186 62.974 63.200 -0.066 0.000 0.776 33 S HN 0.663 nan 8.310 nan 0.000 0.526 34 L N -0.437 120.789 121.223 0.005 0.000 4.560 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.415 34 L C 1.350 178.239 176.870 0.032 0.000 1.123 34 L CA 0.409 55.269 54.840 0.033 0.000 0.991 34 L CB -2.291 39.790 42.059 0.037 0.000 2.127 34 L HN 0.369 nan 8.230 nan 0.000 0.765 35 V N 0.225 120.157 119.914 0.031 0.000 2.667 35 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 35 V C 1.957 178.075 176.094 0.039 0.000 1.065 35 V CA 2.457 64.792 62.300 0.058 0.000 1.083 35 V CB 0.303 32.201 31.823 0.124 0.000 0.692 35 V HN 0.545 nan 8.190 nan 0.000 0.468 36 G N -0.801 108.014 108.800 0.026 0.000 3.233 36 G HA2 0.100 4.060 3.960 -0.000 0.000 0.234 36 G HA3 0.100 4.060 3.960 -0.000 0.000 0.234 36 G C 0.919 175.761 174.900 -0.097 0.000 1.137 36 G CA 0.812 45.904 45.100 -0.014 0.000 0.763 36 G HN 0.630 nan 8.290 nan 0.000 0.549 37 T N -3.296 111.216 114.554 -0.071 0.000 3.339 37 T HA 0.198 4.548 4.350 -0.000 0.000 0.292 37 T C 0.696 175.433 174.700 0.062 0.000 1.012 37 T CA -0.342 61.754 62.100 -0.007 0.000 0.937 37 T CB -0.441 68.528 68.868 0.168 0.000 1.164 37 T HN 0.363 nan 8.240 nan 0.000 0.509 38 H N 0.965 120.087 119.070 0.086 0.000 2.861 38 H HA -0.216 4.340 4.556 -0.000 0.000 0.289 38 H C 1.612 176.979 175.328 0.064 0.000 1.176 38 H CA 1.147 57.236 56.048 0.067 0.000 1.146 38 H CB -1.917 27.882 29.762 0.061 0.000 1.330 38 H HN 1.087 nan 8.280 nan 0.000 0.379 39 G N -0.238 108.636 108.800 0.123 0.000 2.155 39 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 39 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 39 G C 0.234 175.192 174.900 0.097 0.000 0.983 39 G CA 1.024 46.178 45.100 0.091 0.000 0.676 39 G HN 0.563 nan 8.290 nan 0.000 0.528 40 K N -0.447 120.038 120.400 0.142 0.000 2.281 40 K HA 0.691 5.011 4.320 -0.000 0.000 0.242 40 K C 0.548 177.242 176.600 0.158 0.000 0.971 40 K CA -0.195 56.174 56.287 0.136 0.000 0.834 40 K CB 1.799 34.396 32.500 0.162 0.000 1.181 40 K HN 0.386 nan 8.250 nan 0.000 0.435 41 S N -0.729 115.011 115.700 0.068 0.000 3.073 41 S HA 0.086 4.556 4.470 -0.000 0.000 0.252 41 S C -0.022 174.463 174.600 -0.192 0.000 0.953 41 S CA -0.508 57.636 58.200 -0.094 0.000 1.105 41 S CB -0.009 63.118 63.200 -0.122 0.000 1.070 41 S HN 0.527 nan 8.310 nan 0.000 0.574 42 D N 2.772 123.152 120.400 -0.033 0.000 2.221 42 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 42 D C 1.801 178.012 176.300 -0.148 0.000 0.982 42 D CA 1.522 55.489 54.000 -0.055 0.000 0.857 42 D CB -0.325 40.494 40.800 0.030 0.000 0.934 42 D HN 0.839 nan 8.370 nan 0.000 0.475 43 H N 0.120 118.989 119.070 -0.334 0.000 2.535 43 H HA 0.092 4.648 4.556 -0.000 0.000 0.273 43 H C 0.710 175.863 175.328 -0.291 0.000 0.983 43 H CA -0.013 55.748 56.048 -0.478 0.000 1.238 43 H CB -0.569 28.512 29.762 -1.136 0.000 1.412 43 H HN -0.135 nan 8.280 nan 0.000 0.562 44 V N 2.981 122.405 119.914 -0.816 0.000 2.585 44 V HA -0.067 4.053 4.120 -0.000 0.000 0.296 44 V C 0.669 176.609 176.094 -0.257 0.000 1.035 44 V CA 0.110 62.102 62.300 -0.512 0.000 1.084 44 V CB 0.895 32.455 31.823 -0.439 0.000 0.953 44 V HN 0.396 nan 8.190 nan 0.000 0.483 45 E N 3.347 123.439 120.200 -0.179 0.000 2.148 45 E HA 0.098 4.448 4.350 -0.000 0.000 0.308 45 E C 0.675 177.261 176.600 -0.023 0.000 1.278 45 E CA -0.195 56.150 56.400 -0.092 0.000 1.368 45 E CB -0.146 29.502 29.700 -0.086 0.000 1.229 45 E HN 0.907 nan 8.360 nan 0.000 0.494 46 T N -2.256 112.267 114.554 -0.052 0.000 2.732 46 T HA 0.124 4.474 4.350 -0.000 0.000 0.287 46 T C 1.257 175.905 174.700 -0.088 0.000 0.993 46 T CA -0.697 61.386 62.100 -0.028 0.000 0.966 46 T CB 1.813 70.635 68.868 -0.077 0.000 1.047 46 T HN 0.268 nan 8.240 nan 0.000 0.527 47 R N 0.807 121.111 120.500 -0.326 0.000 2.080 47 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 47 R C 2.540 178.654 176.300 -0.310 0.000 1.137 47 R CA 2.279 57.960 56.100 -0.699 0.000 0.943 47 R CB -0.498 29.207 30.300 -0.991 0.000 0.846 47 R HN 0.951 nan 8.270 nan 0.000 0.431 48 E N -0.070 120.003 120.200 -0.212 0.000 2.051 48 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 48 E C 1.598 178.147 176.600 -0.086 0.000 0.991 48 E CA 1.670 57.994 56.400 -0.127 0.000 0.799 48 E CB -0.605 29.036 29.700 -0.098 0.000 0.748 48 E HN 0.519 nan 8.360 nan 0.000 0.449 49 N N 0.763 119.415 118.700 -0.081 0.000 2.104 49 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 49 N C 2.005 177.496 175.510 -0.032 0.000 1.024 49 N CA 1.492 54.508 53.050 -0.057 0.000 0.853 49 N CB -0.067 38.373 38.487 -0.078 0.000 1.008 49 N HN -0.009 nan 8.380 nan 0.000 0.424 50 V N 1.389 121.288 119.914 -0.024 0.000 2.343 50 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 50 V C 2.368 178.472 176.094 0.017 0.000 1.051 50 V CA 1.906 64.219 62.300 0.023 0.000 1.036 50 V CB -0.873 30.995 31.823 0.076 0.000 0.654 50 V HN 0.361 nan 8.190 nan 0.000 0.451 51 A N 0.202 123.010 122.820 -0.019 0.000 1.858 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 51 A C 2.353 179.930 177.584 -0.011 0.000 1.190 51 A CA 1.974 53.999 52.037 -0.020 0.000 0.617 51 A CB -0.530 18.440 19.000 -0.049 0.000 0.827 51 A HN 0.513 nan 8.150 nan 0.000 0.443 52 R N -0.414 120.076 120.500 -0.016 0.000 2.105 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 52 R C 2.374 178.678 176.300 0.006 0.000 1.135 52 R CA 1.666 57.761 56.100 -0.008 0.000 0.967 52 R CB -0.298 29.995 30.300 -0.012 0.000 0.861 52 R HN 0.639 nan 8.270 nan 0.000 0.442 53 K N 0.874 121.283 120.400 0.015 0.000 2.025 53 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 53 K C 1.998 178.619 176.600 0.034 0.000 1.049 53 K CA 1.160 57.467 56.287 0.033 0.000 0.933 53 K CB -0.115 32.415 32.500 0.050 0.000 0.714 53 K HN 0.060 nan 8.250 nan 0.000 0.438 54 L N 1.670 122.911 121.223 0.030 0.000 2.201 54 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 54 L C 2.421 179.293 176.870 0.004 0.000 1.105 54 L CA 1.566 56.416 54.840 0.017 0.000 0.775 54 L CB -0.489 41.575 42.059 0.009 0.000 0.913 54 L HN 0.346 nan 8.230 nan 0.000 0.440 55 Q N 0.257 120.059 119.800 0.004 0.000 1.937 55 Q HA -0.243 4.097 4.340 -0.000 0.000 0.198 55 Q C 2.050 178.051 176.000 0.002 0.000 0.977 55 Q CA 2.052 57.854 55.803 -0.002 0.000 0.836 55 Q CB -0.612 28.123 28.738 -0.005 0.000 0.899 55 Q HN 0.815 nan 8.270 nan 0.000 0.437 56 Q N 0.175 119.978 119.800 0.005 0.000 2.290 56 Q HA -0.091 4.249 4.340 -0.000 0.000 0.211 56 Q C 0.569 176.575 176.000 0.009 0.000 0.991 56 Q CA 1.425 57.232 55.803 0.007 0.000 0.893 56 Q CB -0.222 28.522 28.738 0.010 0.000 0.913 56 Q HN 0.104 nan 8.270 nan 0.000 0.428 57 S N -0.220 115.487 115.700 0.013 0.000 2.537 57 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 57 S C -1.209 173.395 174.600 0.006 0.000 1.092 57 S CA -0.971 57.238 58.200 0.015 0.000 1.048 57 S CB 1.397 64.614 63.200 0.028 0.000 1.053 57 S HN 0.304 nan 8.310 nan 0.000 0.501 58 D N 0.921 121.324 120.400 0.004 0.000 2.340 58 D HA 0.748 5.388 4.640 -0.000 0.000 0.240 58 D C 0.206 176.504 176.300 -0.004 0.000 1.001 58 D CA 0.124 54.122 54.000 -0.003 0.000 0.888 58 D CB 1.733 42.530 40.800 -0.004 0.000 1.310 58 D HN 0.915 nan 8.370 nan 0.000 0.474 59 G N 0.891 109.682 108.800 -0.014 0.000 2.351 59 G HA2 0.081 4.041 3.960 -0.000 0.000 0.353 59 G HA3 0.081 4.041 3.960 -0.000 0.000 0.353 59 G C -2.813 172.065 174.900 -0.037 0.000 1.358 59 G CA -1.136 43.953 45.100 -0.018 0.000 0.995 59 G HN 0.356 nan 8.290 nan 0.000 0.611 60 P HA 0.218 nan 4.420 nan 0.000 0.260 60 P C -0.002 177.232 177.300 -0.110 0.000 1.172 60 P CA 0.186 63.244 63.100 -0.070 0.000 0.760 60 P CB 0.480 32.140 31.700 -0.067 0.000 0.773 61 K N 5.350 125.679 120.400 -0.118 0.000 2.419 61 K HA 0.116 4.436 4.320 -0.000 0.000 0.282 61 K C -2.047 174.389 176.600 -0.273 0.000 1.056 61 K CA -1.310 54.881 56.287 -0.161 0.000 1.035 61 K CB -0.161 32.267 32.500 -0.121 0.000 0.921 61 K HN 0.280 nan 8.250 nan 0.000 0.472 62 P HA 0.062 nan 4.420 nan 0.000 0.269 62 P C -2.302 174.559 177.300 -0.732 0.000 1.215 62 P CA -1.210 61.372 63.100 -0.864 0.000 0.780 62 P CB 0.455 31.218 31.700 -1.562 0.000 0.898 63 P HA -0.096 nan 4.420 nan 0.000 0.225 63 P C 0.191 177.427 177.300 -0.108 0.000 1.148 63 P CA 0.988 63.937 63.100 -0.251 0.000 0.779 63 P CB -0.205 31.436 31.700 -0.099 0.000 0.780 64 W N -2.649 118.649 121.300 -0.003 0.000 3.132 64 W HA 0.667 5.327 4.660 0.000 0.000 0.364 64 W C 1.394 177.913 176.519 -0.001 0.000 1.129 64 W CA -0.027 57.312 57.345 -0.010 0.000 1.815 64 W CB -1.321 28.129 29.460 -0.017 0.000 1.099 64 W HN -0.212 nan 8.180 nan 0.000 0.605 65 A N 1.257 123.996 122.820 -0.136 0.000 1.986 65 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 65 A C 1.557 179.195 177.584 0.090 0.000 1.171 65 A CA 2.195 54.217 52.037 -0.024 0.000 0.640 65 A CB -0.578 18.348 19.000 -0.123 0.000 0.811 65 A HN 0.343 nan 8.150 nan 0.000 0.451 66 D N -0.805 119.649 120.400 0.089 0.000 2.340 66 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 66 D C 0.108 176.508 176.300 0.167 0.000 1.081 66 D CA 0.047 54.125 54.000 0.130 0.000 0.842 66 D CB 0.091 40.940 40.800 0.082 0.000 0.934 66 D HN 0.198 nan 8.370 nan 0.000 0.511 67 R N 1.325 121.915 120.500 0.149 0.000 2.265 67 R HA 0.331 4.671 4.340 -0.000 0.000 0.314 67 R C -0.306 176.058 176.300 0.106 0.000 1.053 67 R CA -0.332 55.800 56.100 0.054 0.000 0.931 67 R CB 0.475 30.818 30.300 0.071 0.000 1.024 67 R HN 0.132 nan 8.270 nan 0.000 0.457 68 Y N -1.343 118.958 120.300 0.001 0.000 2.655 68 Y HA 0.787 5.337 4.550 -0.000 0.000 0.336 68 Y C -1.458 174.413 175.900 -0.047 0.000 1.154 68 Y CA -1.515 56.568 58.100 -0.028 0.000 1.055 68 Y CB 1.141 39.589 38.460 -0.019 0.000 1.295 68 Y HN 0.553 nan 8.280 nan 0.000 0.465 69 A N 1.193 124.102 122.820 0.149 0.000 2.356 69 A HA 0.922 5.242 4.320 -0.000 0.000 0.323 69 A C -0.741 176.926 177.584 0.139 0.000 1.119 69 A CA -0.584 51.471 52.037 0.030 0.000 0.790 69 A CB 0.879 19.838 19.000 -0.068 0.000 1.273 69 A HN 1.505 nan 8.150 nan 0.000 0.452 70 A N 0.340 123.190 122.820 0.050 0.000 2.340 70 A HA 0.619 4.939 4.320 -0.000 0.000 0.268 70 A C -0.659 176.895 177.584 -0.049 0.000 1.100 70 A CA -0.242 51.823 52.037 0.047 0.000 0.803 70 A CB 0.387 19.397 19.000 0.017 0.000 1.043 70 A HN 1.614 nan 8.150 nan 0.000 0.488 71 L N 1.364 122.576 121.223 -0.018 0.000 2.376 71 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 71 L C -0.948 175.935 176.870 0.022 0.000 0.987 71 L CA -0.027 54.796 54.840 -0.028 0.000 0.828 71 L CB 1.702 43.742 42.059 -0.032 0.000 1.249 71 L HN 0.623 nan 8.230 nan 0.000 0.409 72 E N 4.741 124.965 120.200 0.041 0.000 2.129 72 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 72 E C -1.080 175.687 176.600 0.278 0.000 0.900 72 E CA -0.450 56.062 56.400 0.186 0.000 0.755 72 E CB 2.222 32.002 29.700 0.134 0.000 1.117 72 E HN 0.393 nan 8.360 nan 0.000 0.410 73 V N 2.620 122.653 119.914 0.197 0.000 2.385 73 V HA 0.734 4.854 4.120 -0.000 0.000 0.269 73 V C 0.636 176.564 176.094 -0.277 0.000 1.043 73 V CA -0.075 62.241 62.300 0.025 0.000 0.906 73 V CB 0.961 32.777 31.823 -0.012 0.000 0.995 73 V HN 0.777 nan 8.190 nan 0.000 0.467 74 G N 3.513 112.022 108.800 -0.485 0.000 2.328 74 G HA2 0.259 4.219 3.960 -0.000 0.000 0.295 74 G HA3 0.259 4.219 3.960 -0.000 0.000 0.295 74 G C -1.986 172.580 174.900 -0.557 0.000 1.413 74 G CA -0.707 43.720 45.100 -1.123 0.000 0.817 74 G HN 0.460 nan 8.290 nan 0.000 0.546 75 D N 0.188 120.341 120.400 -0.412 0.000 2.264 75 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 75 D C 1.948 178.328 176.300 0.134 0.000 1.113 75 D CA 0.039 53.990 54.000 -0.082 0.000 0.871 75 D CB 1.954 42.717 40.800 -0.062 0.000 1.167 75 D HN 0.560 nan 8.370 nan 0.000 0.447 76 V N 2.665 122.682 119.914 0.172 0.000 3.078 76 V HA -0.069 4.051 4.120 -0.000 0.000 0.265 76 V C 1.786 177.994 176.094 0.189 0.000 1.122 76 V CA 0.995 63.440 62.300 0.242 0.000 1.141 76 V CB -0.575 31.378 31.823 0.217 0.000 0.735 76 V HN 0.423 nan 8.190 nan 0.000 0.498 77 R N 1.047 121.624 120.500 0.129 0.000 2.299 77 R HA 0.144 4.484 4.340 -0.000 0.000 0.197 77 R C 1.135 177.499 176.300 0.106 0.000 0.971 77 R CA 0.496 56.655 56.100 0.099 0.000 1.030 77 R CB -0.285 30.053 30.300 0.064 0.000 0.932 77 R HN 0.713 nan 8.270 nan 0.000 0.477 78 N N 1.654 120.441 118.700 0.144 0.000 2.663 78 N HA -0.017 4.723 4.740 -0.000 0.000 0.250 78 N C 0.253 175.885 175.510 0.203 0.000 1.129 78 N CA -0.145 52.998 53.050 0.154 0.000 0.995 78 N CB 0.559 39.133 38.487 0.144 0.000 1.324 78 N HN 0.123 nan 8.380 nan 0.000 0.512 79 E N 1.242 121.522 120.200 0.133 0.000 2.147 79 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 79 E C 0.797 177.466 176.600 0.115 0.000 1.005 79 E CA 1.080 57.544 56.400 0.108 0.000 0.810 79 E CB 0.115 29.853 29.700 0.064 0.000 0.736 79 E HN 0.656 nan 8.360 nan 0.000 0.460 80 D N 0.027 120.504 120.400 0.128 0.000 2.077 80 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 80 D C 1.782 178.174 176.300 0.153 0.000 0.986 80 D CA 0.777 54.851 54.000 0.123 0.000 0.829 80 D CB -0.133 40.737 40.800 0.116 0.000 0.983 80 D HN 0.076 nan 8.370 nan 0.000 0.453 81 F N 1.547 121.535 119.950 0.064 0.000 2.065 81 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 81 F C 2.169 178.025 175.800 0.094 0.000 1.112 81 F CA 1.145 59.186 58.000 0.068 0.000 1.212 81 F CB -0.698 38.335 39.000 0.056 0.000 0.975 81 F HN -0.024 nan 8.300 nan 0.000 0.476 82 L N 1.312 122.528 121.223 -0.012 0.000 2.012 82 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 82 L C 2.373 179.257 176.870 0.024 0.000 1.073 82 L CA 2.255 57.066 54.840 -0.048 0.000 0.748 82 L CB -1.404 40.747 42.059 0.152 0.000 0.891 82 L HN 0.410 nan 8.230 nan 0.000 0.431 83 N N -0.431 118.302 118.700 0.055 0.000 2.104 83 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 83 N C 1.820 177.361 175.510 0.052 0.000 1.024 83 N CA 1.560 54.671 53.050 0.103 0.000 0.853 83 N CB -0.268 38.305 38.487 0.142 0.000 1.008 83 N HN 0.510 nan 8.380 nan 0.000 0.424 84 G N 0.835 109.631 108.800 -0.007 0.000 2.422 84 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 84 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 84 G C 1.770 176.624 174.900 -0.077 0.000 1.146 84 G CA 0.854 45.937 45.100 -0.029 0.000 0.769 84 G HN 0.252 nan 8.290 nan 0.000 0.547 85 V N 0.091 119.891 119.914 -0.189 0.000 2.307 85 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 85 V C 2.449 178.485 176.094 -0.096 0.000 1.045 85 V CA 1.499 63.704 62.300 -0.158 0.000 1.024 85 V CB -0.600 30.985 31.823 -0.397 0.000 0.651 85 V HN 0.322 nan 8.190 nan 0.000 0.449 86 F N 0.661 120.445 119.950 -0.278 0.000 2.171 86 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 86 F C 2.555 178.209 175.800 -0.245 0.000 1.090 86 F CA 2.038 59.806 58.000 -0.386 0.000 1.293 86 F CB -0.762 37.629 39.000 -1.015 0.000 1.013 86 F HN 0.096 nan 8.300 nan 0.000 0.486 87 T N -0.651 113.915 114.554 0.021 0.000 2.770 87 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 87 T C 2.011 176.716 174.700 0.008 0.000 1.039 87 T CA 1.195 63.345 62.100 0.083 0.000 1.142 87 T CB -0.181 68.753 68.868 0.111 0.000 0.868 87 T HN 0.131 nan 8.240 nan 0.000 0.435 88 R N 0.095 120.559 120.500 -0.060 0.000 2.148 88 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 88 R C 1.860 177.967 176.300 -0.322 0.000 1.088 88 R CA 0.904 56.891 56.100 -0.188 0.000 0.985 88 R CB -0.042 30.107 30.300 -0.251 0.000 0.880 88 R HN 0.488 nan 8.270 nan 0.000 0.451 89 H N -0.987 118.040 119.070 -0.071 0.000 2.652 89 H HA 0.206 4.762 4.556 -0.000 0.000 0.274 89 H C 0.836 176.123 175.328 -0.070 0.000 1.021 89 H CA 0.148 56.148 56.048 -0.080 0.000 1.187 89 H CB 0.494 30.175 29.762 -0.135 0.000 1.505 89 H HN 0.161 nan 8.280 nan 0.000 0.530 90 G N 2.232 111.054 108.800 0.037 0.000 2.667 90 G HA2 0.226 4.186 3.960 -0.000 0.000 0.250 90 G HA3 0.226 4.186 3.960 -0.000 0.000 0.250 90 G C -2.217 172.718 174.900 0.058 0.000 1.212 90 G CA -0.722 44.412 45.100 0.056 0.000 0.874 90 G HN 0.044 nan 8.290 nan 0.000 0.561 91 P HA 0.255 nan 4.420 nan 0.000 0.281 91 P C -0.310 177.030 177.300 0.066 0.000 1.252 91 P CA -0.487 62.667 63.100 0.090 0.000 0.778 91 P CB 1.039 32.791 31.700 0.086 0.000 0.895 92 I N 3.745 124.357 120.570 0.069 0.000 2.352 92 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 92 I C 1.127 177.273 176.117 0.048 0.000 1.036 92 I CA 0.287 61.583 61.300 -0.006 0.000 1.336 92 I CB 0.784 38.694 38.000 -0.149 0.000 1.407 92 I HN 0.402 nan 8.210 nan 0.000 0.497 93 D N 4.860 125.263 120.400 0.005 0.000 2.216 93 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 93 D C 0.630 176.933 176.300 0.006 0.000 0.960 93 D CA 0.870 54.876 54.000 0.010 0.000 0.861 93 D CB 0.870 41.658 40.800 -0.020 0.000 0.985 93 D HN 0.612 nan 8.370 nan 0.000 0.493 94 A N 0.277 123.086 122.820 -0.019 0.000 2.515 94 A HA 0.559 4.879 4.320 -0.000 0.000 0.298 94 A C -1.107 176.488 177.584 0.019 0.000 1.059 94 A CA -0.535 51.504 52.037 0.004 0.000 0.698 94 A CB 2.038 21.021 19.000 -0.029 0.000 1.289 94 A HN -0.095 nan 8.150 nan 0.000 0.404 95 V N 1.307 121.265 119.914 0.074 0.000 2.495 95 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 95 V C -0.599 175.578 176.094 0.139 0.000 1.031 95 V CA -0.503 61.860 62.300 0.105 0.000 0.871 95 V CB 1.742 33.672 31.823 0.179 0.000 0.988 95 V HN 0.675 nan 8.190 nan 0.000 0.432 96 V N 4.034 124.039 119.914 0.151 0.000 2.304 96 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 96 V C -0.421 175.779 176.094 0.177 0.000 1.018 96 V CA -0.638 61.760 62.300 0.162 0.000 0.814 96 V CB 0.934 32.867 31.823 0.183 0.000 1.021 96 V HN 0.913 nan 8.190 nan 0.000 0.440 97 H N 5.547 124.695 119.070 0.130 0.000 2.969 97 H HA 0.406 4.962 4.556 -0.000 0.000 0.269 97 H C 0.689 176.052 175.328 0.058 0.000 1.223 97 H CA 0.040 56.176 56.048 0.147 0.000 1.400 97 H CB 0.784 30.718 29.762 0.287 0.000 1.500 97 H HN 0.625 nan 8.280 nan 0.000 0.486 98 M N 3.108 122.596 119.600 -0.187 0.000 2.308 98 M HA 0.147 4.627 4.480 -0.000 0.000 0.269 98 M C 0.271 176.457 176.300 -0.190 0.000 1.040 98 M CA -0.248 54.967 55.300 -0.142 0.000 1.024 98 M CB 0.290 32.871 32.600 -0.033 0.000 1.465 98 M HN 0.484 nan 8.290 nan 0.000 0.517 99 C N 1.841 120.930 119.300 -0.351 0.000 2.601 99 C HA 0.873 5.333 4.460 -0.000 0.000 0.409 99 C C 0.582 175.450 174.990 -0.203 0.000 1.293 99 C CA -0.913 57.951 59.018 -0.257 0.000 2.101 99 C CB -0.479 27.100 27.740 -0.267 0.000 2.639 99 C HN 0.554 nan 8.230 nan 0.000 0.592 100 A N 1.724 124.430 122.820 -0.189 0.000 2.441 100 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 100 A C -1.507 175.946 177.584 -0.217 0.000 0.992 100 A CA -0.569 51.355 52.037 -0.188 0.000 0.603 100 A CB -0.016 19.001 19.000 0.029 0.000 1.385 100 A HN 0.714 nan 8.150 nan 0.000 0.470 101 F N 0.370 120.260 119.950 -0.100 0.000 2.421 101 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 101 F C 0.967 176.793 175.800 0.044 0.000 1.105 101 F CA -0.471 57.381 58.000 -0.246 0.000 1.049 101 F CB 1.749 40.234 39.000 -0.858 0.000 1.139 101 F HN 0.588 nan 8.300 nan 0.000 0.479 102 L N 0.526 121.924 121.223 0.291 0.000 3.431 102 L HA 0.701 5.041 4.340 -0.000 0.000 0.316 102 L C -0.117 176.616 176.870 -0.229 0.000 1.305 102 L CA -0.480 54.348 54.840 -0.020 0.000 0.995 102 L CB 0.397 42.483 42.059 0.045 0.000 1.411 102 L HN 0.452 nan 8.230 nan 0.000 0.610 103 A N 0.265 123.105 122.820 0.032 0.000 2.506 103 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 103 A C 1.248 178.665 177.584 -0.279 0.000 1.424 103 A CA -0.313 51.642 52.037 -0.137 0.000 1.044 103 A CB 0.572 19.552 19.000 -0.032 0.000 1.140 103 A HN 0.149 nan 8.150 nan 0.000 0.538 104 V N 3.428 123.129 119.914 -0.355 0.000 2.317 104 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 104 V C 2.758 178.716 176.094 -0.227 0.000 1.065 104 V CA 2.844 64.977 62.300 -0.278 0.000 1.049 104 V CB -1.046 30.690 31.823 -0.144 0.000 0.651 104 V HN 0.918 nan 8.190 nan 0.000 0.450 105 G N -1.144 107.551 108.800 -0.175 0.000 2.422 105 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 105 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 105 G C 1.553 176.347 174.900 -0.177 0.000 1.146 105 G CA 0.883 45.892 45.100 -0.152 0.000 0.769 105 G HN 0.599 nan 8.290 nan 0.000 0.547 106 E N 1.007 121.089 120.200 -0.197 0.000 2.152 106 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 106 E C 2.640 179.045 176.600 -0.324 0.000 0.983 106 E CA 1.210 57.507 56.400 -0.172 0.000 0.818 106 E CB -0.119 29.552 29.700 -0.048 0.000 0.758 106 E HN 0.523 nan 8.360 nan 0.000 0.467 107 S N -0.229 115.048 115.700 -0.705 0.000 2.399 107 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 107 S C 2.034 176.417 174.600 -0.361 0.000 1.022 107 S CA 1.092 58.722 58.200 -0.951 0.000 0.983 107 S CB -0.308 62.194 63.200 -1.163 0.000 0.803 107 S HN 0.150 nan 8.310 nan 0.000 0.480 108 V N 2.155 121.926 119.914 -0.238 0.000 2.427 108 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 108 V C 2.855 178.904 176.094 -0.075 0.000 1.051 108 V CA 1.911 64.141 62.300 -0.117 0.000 1.048 108 V CB -0.712 31.057 31.823 -0.089 0.000 0.666 108 V HN 0.489 nan 8.190 nan 0.000 0.456 109 R N -0.237 120.211 120.500 -0.086 0.000 2.161 109 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 109 R C 0.519 176.810 176.300 -0.016 0.000 1.055 109 R CA 0.970 57.041 56.100 -0.047 0.000 0.996 109 R CB 0.106 30.374 30.300 -0.054 0.000 0.901 109 R HN 0.343 nan 8.270 nan 0.000 0.456 110 D N -0.679 119.713 120.400 -0.013 0.000 2.621 110 D HA 0.179 4.819 4.640 -0.000 0.000 0.274 110 D C -2.176 174.192 176.300 0.114 0.000 1.215 110 D CA -2.223 51.810 54.000 0.055 0.000 0.810 110 D CB 1.227 42.068 40.800 0.068 0.000 1.248 110 D HN -0.204 nan 8.370 nan 0.000 0.517 111 P HA -0.106 nan 4.420 nan 0.000 0.215 111 P C 1.832 179.322 177.300 0.317 0.000 1.157 111 P CA 0.818 64.019 63.100 0.168 0.000 0.874 111 P CB 0.359 32.214 31.700 0.259 0.000 0.790 112 L N -0.533 120.869 121.223 0.298 0.000 2.127 112 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 112 L C 2.577 179.607 176.870 0.267 0.000 1.089 112 L CA 1.510 56.526 54.840 0.293 0.000 0.757 112 L CB -0.800 41.368 42.059 0.182 0.000 0.899 112 L HN 0.021 nan 8.230 nan 0.000 0.434 113 K N -0.346 120.205 120.400 0.251 0.000 2.097 113 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 113 K C 2.116 178.877 176.600 0.269 0.000 1.050 113 K CA 1.486 57.907 56.287 0.223 0.000 0.938 113 K CB -0.090 32.492 32.500 0.136 0.000 0.718 113 K HN 0.140 nan 8.250 nan 0.000 0.442 114 Y N -0.693 119.704 120.300 0.162 0.000 2.243 114 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 114 Y C 1.940 177.874 175.900 0.058 0.000 1.124 114 Y CA 1.034 59.215 58.100 0.135 0.000 1.159 114 Y CB -0.384 38.075 38.460 -0.002 0.000 1.008 114 Y HN 0.047 nan 8.280 nan 0.000 0.527 115 Y N 0.044 120.502 120.300 0.264 0.000 2.224 115 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 115 Y C 2.396 178.364 175.900 0.114 0.000 1.146 115 Y CA 1.432 59.625 58.100 0.155 0.000 1.182 115 Y CB -0.560 37.968 38.460 0.114 0.000 0.983 115 Y HN 0.143 nan 8.280 nan 0.000 0.524 116 D N 0.022 120.583 120.400 0.269 0.000 2.081 116 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 116 D C 1.960 178.331 176.300 0.118 0.000 0.986 116 D CA 1.579 55.683 54.000 0.173 0.000 0.837 116 D CB -0.389 40.507 40.800 0.160 0.000 0.985 116 D HN 0.220 nan 8.370 nan 0.000 0.448 117 N N 0.222 118.976 118.700 0.091 0.000 2.084 117 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 117 N C 1.471 176.963 175.510 -0.030 0.000 1.030 117 N CA 1.591 54.610 53.050 -0.052 0.000 0.849 117 N CB -0.308 37.975 38.487 -0.340 0.000 1.012 117 N HN 0.109 nan 8.380 nan 0.000 0.423 118 N N -0.628 118.085 118.700 0.022 0.000 2.171 118 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 118 N C 1.642 177.224 175.510 0.120 0.000 1.021 118 N CA 0.981 54.084 53.050 0.088 0.000 0.854 118 N CB -0.359 38.195 38.487 0.111 0.000 0.994 118 N HN 0.113 nan 8.380 nan 0.000 0.426 119 V N -0.015 119.971 119.914 0.120 0.000 2.500 119 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 119 V C 2.196 178.322 176.094 0.054 0.000 1.039 119 V CA 0.754 63.108 62.300 0.091 0.000 1.053 119 V CB -0.338 31.572 31.823 0.145 0.000 0.695 119 V HN 0.033 nan 8.190 nan 0.000 0.463 120 V N 1.321 121.277 119.914 0.071 0.000 2.667 120 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 120 V C 2.599 178.723 176.094 0.051 0.000 1.065 120 V CA 1.904 64.234 62.300 0.051 0.000 1.083 120 V CB -1.257 30.602 31.823 0.059 0.000 0.692 120 V HN 0.585 nan 8.190 nan 0.000 0.468 121 G N 0.234 109.081 108.800 0.078 0.000 2.421 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 121 G C 1.561 176.523 174.900 0.103 0.000 1.171 121 G CA 1.088 46.271 45.100 0.139 0.000 0.775 121 G HN 0.478 nan 8.290 nan 0.000 0.543 122 I N 0.303 120.853 120.570 -0.033 0.000 2.546 122 I HA 0.039 4.210 4.170 -0.000 0.000 0.255 122 I C 2.310 178.306 176.117 -0.201 0.000 1.163 122 I CA 0.507 61.595 61.300 -0.353 0.000 1.457 122 I CB -0.168 37.596 38.000 -0.394 0.000 1.092 122 I HN 0.135 nan 8.210 nan 0.000 0.434 123 L N 0.646 121.812 121.223 -0.096 0.000 2.017 123 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 123 L C 2.479 179.319 176.870 -0.050 0.000 1.073 123 L CA 1.711 56.511 54.840 -0.067 0.000 0.745 123 L CB -0.795 41.245 42.059 -0.032 0.000 0.894 123 L HN 0.103 nan 8.230 nan 0.000 0.432 124 R N -0.451 120.041 120.500 -0.014 0.000 2.096 124 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 124 R C 2.199 178.501 176.300 0.002 0.000 1.127 124 R CA 0.998 57.103 56.100 0.008 0.000 0.968 124 R CB -1.255 29.079 30.300 0.057 0.000 0.861 124 R HN 0.350 nan 8.270 nan 0.000 0.440 125 L N 0.694 121.927 121.223 0.017 0.000 2.056 125 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 125 L C 2.368 179.223 176.870 -0.025 0.000 1.078 125 L CA 1.412 56.284 54.840 0.053 0.000 0.749 125 L CB -0.975 41.128 42.059 0.073 0.000 0.901 125 L HN 0.157 nan 8.230 nan 0.000 0.433 126 L N -0.955 120.224 121.223 -0.074 0.000 2.083 126 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 126 L C 2.640 179.433 176.870 -0.128 0.000 1.083 126 L CA 1.092 55.882 54.840 -0.084 0.000 0.752 126 L CB -0.361 41.649 42.059 -0.082 0.000 0.899 126 L HN 0.366 nan 8.230 nan 0.000 0.433 127 Q N -0.435 119.290 119.800 -0.125 0.000 2.119 127 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 127 Q C 2.455 178.340 176.000 -0.191 0.000 0.972 127 Q CA 1.434 57.142 55.803 -0.157 0.000 0.847 127 Q CB -0.211 28.462 28.738 -0.108 0.000 0.903 127 Q HN 0.555 nan 8.270 nan 0.000 0.433 128 A N 0.776 123.471 122.820 -0.208 0.000 1.898 128 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 128 A C 2.059 179.352 177.584 -0.485 0.000 1.181 128 A CA 1.196 53.009 52.037 -0.374 0.000 0.620 128 A CB -0.447 18.216 19.000 -0.561 0.000 0.819 128 A HN 0.270 nan 8.150 nan 0.000 0.442 129 M N -1.336 118.063 119.600 -0.334 0.000 2.108 129 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 129 M C 2.149 178.366 176.300 -0.138 0.000 1.066 129 M CA 1.350 56.553 55.300 -0.161 0.000 1.107 129 M CB -0.410 32.181 32.600 -0.014 0.000 1.356 129 M HN 0.414 nan 8.290 nan 0.000 0.406 130 L N 0.264 121.368 121.223 -0.197 0.000 2.017 130 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 130 L C 2.236 178.980 176.870 -0.210 0.000 1.073 130 L CA 1.562 56.260 54.840 -0.237 0.000 0.745 130 L CB -0.779 41.043 42.059 -0.394 0.000 0.894 130 L HN 0.218 nan 8.230 nan 0.000 0.432 131 L N -1.019 120.059 121.223 -0.242 0.000 2.083 131 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 131 L C 1.617 178.253 176.870 -0.391 0.000 1.083 131 L CA 1.873 56.528 54.840 -0.309 0.000 0.752 131 L CB -0.670 41.179 42.059 -0.351 0.000 0.899 131 L HN 0.431 nan 8.230 nan 0.000 0.433 132 H N 0.238 119.177 119.070 -0.219 0.000 2.505 132 H HA 0.228 4.784 4.556 -0.000 0.000 0.289 132 H C -0.013 175.298 175.328 -0.028 0.000 1.052 132 H CA -0.295 55.685 56.048 -0.114 0.000 1.156 132 H CB 0.126 29.818 29.762 -0.117 0.000 1.507 132 H HN 0.055 nan 8.280 nan 0.000 0.548 133 K N -0.853 119.556 120.400 0.015 0.000 3.071 133 K HA -0.200 4.120 4.320 -0.000 0.000 0.265 133 K C -0.381 176.262 176.600 0.071 0.000 1.060 133 K CA 0.429 56.735 56.287 0.031 0.000 0.767 133 K CB -2.465 30.056 32.500 0.035 0.000 1.241 133 K HN 0.426 nan 8.250 nan 0.000 0.486 134 C N 2.512 121.865 119.300 0.089 0.000 2.307 134 C HA 0.357 4.816 4.460 -0.000 0.000 0.340 134 C C 1.133 176.165 174.990 0.071 0.000 1.275 134 C CA -0.069 59.021 59.018 0.120 0.000 1.811 134 C CB 0.336 28.218 27.740 0.237 0.000 2.372 134 C HN 0.533 nan 8.230 nan 0.000 0.531 135 D N 3.386 123.816 120.400 0.050 0.000 2.501 135 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 135 D C -0.181 176.119 176.300 -0.001 0.000 1.202 135 D CA 0.071 54.086 54.000 0.024 0.000 0.829 135 D CB -0.022 40.782 40.800 0.007 0.000 1.023 135 D HN 0.597 nan 8.370 nan 0.000 0.499 136 K N 0.611 121.026 120.400 0.026 0.000 2.507 136 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 136 K C -1.312 175.323 176.600 0.059 0.000 0.943 136 K CA -0.715 55.584 56.287 0.020 0.000 0.794 136 K CB 2.856 35.356 32.500 -0.000 0.000 1.188 136 K HN 0.065 nan 8.250 nan 0.000 0.428 137 I N 3.569 124.182 120.570 0.072 0.000 2.656 137 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 137 I C -1.566 174.619 176.117 0.113 0.000 1.144 137 I CA -1.040 60.323 61.300 0.105 0.000 1.038 137 I CB 1.320 39.388 38.000 0.114 0.000 1.244 137 I HN 0.497 nan 8.210 nan 0.000 0.420 138 I N 7.661 128.306 120.570 0.125 0.000 2.362 138 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 138 I C -0.829 175.395 176.117 0.178 0.000 0.994 138 I CA -0.491 60.866 61.300 0.095 0.000 1.158 138 I CB 1.191 39.203 38.000 0.020 0.000 1.315 138 I HN 0.416 nan 8.210 nan 0.000 0.451 139 F N 5.029 124.978 119.950 -0.003 0.000 2.469 139 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 139 F C 0.391 176.146 175.800 -0.076 0.000 1.103 139 F CA -0.472 57.538 58.000 0.017 0.000 0.979 139 F CB 1.594 40.601 39.000 0.011 0.000 1.137 139 F HN 0.369 nan 8.300 nan 0.000 0.463 140 S N 4.465 119.612 115.700 -0.922 0.000 2.494 140 S HA 0.211 4.681 4.470 -0.000 0.000 0.312 140 S C 0.142 173.896 174.600 -1.410 0.000 1.121 140 S CA -0.273 57.319 58.200 -1.014 0.000 1.068 140 S CB 0.279 63.146 63.200 -0.556 0.000 1.141 140 S HN 0.692 nan 8.310 nan 0.000 0.527 141 S N 2.352 117.437 115.700 -1.025 0.000 2.690 141 S HA 0.780 5.250 4.470 -0.000 0.000 0.285 141 S C 0.030 174.317 174.600 -0.523 0.000 1.135 141 S CA -0.524 57.324 58.200 -0.587 0.000 1.020 141 S CB 1.362 64.454 63.200 -0.181 0.000 1.159 141 S HN 0.605 nan 8.310 nan 0.000 0.534 142 S N -1.214 114.291 115.700 -0.324 0.000 2.579 142 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 142 S C 0.366 174.804 174.600 -0.269 0.000 1.141 142 S CA 0.014 58.068 58.200 -0.243 0.000 0.843 142 S CB 0.953 64.091 63.200 -0.105 0.000 1.122 142 S HN 1.011 nan 8.310 nan 0.000 0.468 143 A N 1.843 124.440 122.820 -0.372 0.000 2.121 143 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 143 A C 2.053 179.548 177.584 -0.147 0.000 1.154 143 A CA 1.625 53.378 52.037 -0.473 0.000 0.679 143 A CB -1.106 17.151 19.000 -1.238 0.000 0.795 143 A HN 1.327 nan 8.150 nan 0.000 0.458 144 A N 0.706 123.454 122.820 -0.119 0.000 2.125 144 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 144 A C 1.959 179.478 177.584 -0.109 0.000 1.156 144 A CA 1.218 53.237 52.037 -0.030 0.000 0.671 144 A CB -0.843 18.230 19.000 0.120 0.000 0.794 144 A HN 0.971 nan 8.150 nan 0.000 0.459 145 I N -5.184 115.221 120.570 -0.274 0.000 2.676 145 I HA -0.069 4.101 4.170 -0.000 0.000 0.259 145 I C 1.855 177.769 176.117 -0.338 0.000 1.194 145 I CA 1.134 62.223 61.300 -0.352 0.000 1.473 145 I CB -0.382 37.316 38.000 -0.504 0.000 1.096 145 I HN 0.110 nan 8.210 nan 0.000 0.443 146 F N 2.278 122.210 119.950 -0.030 0.000 2.219 146 F HA 0.378 4.905 4.527 -0.000 0.000 0.294 146 F C 2.037 177.850 175.800 0.023 0.000 1.086 146 F CA 0.851 58.856 58.000 0.009 0.000 1.330 146 F CB -1.159 37.857 39.000 0.027 0.000 1.047 146 F HN 0.319 nan 8.300 nan 0.000 0.495 147 G N 0.545 109.461 108.800 0.194 0.000 2.601 147 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 147 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 147 G C -0.318 174.674 174.900 0.154 0.000 1.294 147 G CA -0.392 44.789 45.100 0.135 0.000 0.912 147 G HN 0.264 nan 8.290 nan 0.000 0.574 148 N N 1.428 120.202 118.700 0.124 0.000 2.493 148 N HA 0.516 5.256 4.740 -0.000 0.000 0.275 148 N C -2.283 173.290 175.510 0.104 0.000 1.186 148 N CA -0.818 52.303 53.050 0.118 0.000 0.978 148 N CB 0.442 38.994 38.487 0.108 0.000 1.184 148 N HN 0.325 nan 8.380 nan 0.000 0.487 149 P HA 0.036 nan 4.420 nan 0.000 0.267 149 P C -0.470 176.865 177.300 0.059 0.000 1.200 149 P CA 0.213 63.352 63.100 0.065 0.000 0.772 149 P CB 0.188 31.911 31.700 0.037 0.000 0.855 150 T N 3.663 118.249 114.554 0.053 0.000 2.704 150 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 150 T C 0.570 175.292 174.700 0.037 0.000 1.000 150 T CA 0.487 62.614 62.100 0.045 0.000 1.216 150 T CB -0.419 68.472 68.868 0.039 0.000 0.961 150 T HN 0.351 nan 8.240 nan 0.000 0.515 158 A N 2.160 124.789 122.820 -0.319 0.000 2.280 158 A HA 0.581 4.901 4.320 -0.000 0.000 0.320 158 A C 0.109 177.294 177.584 -0.665 0.000 1.366 158 A CA -0.225 51.389 52.037 -0.704 0.000 0.938 158 A CB 0.195 18.578 19.000 -1.027 0.000 1.157 158 A HN 0.609 nan 8.150 nan 0.000 0.536 159 E N 2.257 122.245 120.200 -0.354 0.000 2.429 159 E HA 0.578 4.928 4.350 -0.000 0.000 0.276 159 E C -2.983 173.732 176.600 0.191 0.000 0.953 159 E CA -2.597 53.796 56.400 -0.011 0.000 0.787 159 E CB 0.631 30.315 29.700 -0.027 0.000 1.307 159 E HN 0.216 nan 8.360 nan 0.000 0.458 160 P HA -0.066 nan 4.420 nan 0.000 0.257 160 P C -0.641 176.678 177.300 0.032 0.000 1.153 160 P CA 0.735 63.891 63.100 0.092 0.000 0.762 160 P CB 0.133 31.841 31.700 0.014 0.000 0.743 161 I N 2.828 123.398 120.570 -0.000 0.000 2.471 161 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 161 I C 1.093 177.107 176.117 -0.172 0.000 1.079 161 I CA -0.101 61.118 61.300 -0.135 0.000 1.398 161 I CB 0.375 38.202 38.000 -0.289 0.000 1.403 161 I HN 0.344 nan 8.210 nan 0.000 0.530 162 D N 5.129 125.443 120.400 -0.142 0.000 2.329 162 D HA 0.142 4.782 4.640 -0.000 0.000 0.246 162 D C 1.354 177.640 176.300 -0.023 0.000 1.111 162 D CA -0.383 53.583 54.000 -0.058 0.000 0.941 162 D CB 1.000 41.790 40.800 -0.017 0.000 1.169 162 D HN 0.500 nan 8.370 nan 0.000 0.441 163 I N -0.347 120.267 120.570 0.073 0.000 2.335 163 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 163 I C 0.649 176.904 176.117 0.231 0.000 1.129 163 I CA 1.057 62.462 61.300 0.175 0.000 1.402 163 I CB -0.353 37.682 38.000 0.058 0.000 1.069 163 I HN 0.162 nan 8.210 nan 0.000 0.424 164 N N 1.877 120.663 118.700 0.143 0.000 2.279 164 N HA 0.366 5.106 4.740 -0.000 0.000 0.226 164 N C 0.371 175.982 175.510 0.167 0.000 1.126 164 N CA 0.262 53.401 53.050 0.149 0.000 0.846 164 N CB 0.510 39.046 38.487 0.081 0.000 1.050 164 N HN 0.450 nan 8.380 nan 0.000 0.502 165 A N 0.811 123.751 122.820 0.199 0.000 2.406 165 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 165 A C 0.780 178.531 177.584 0.279 0.000 1.082 165 A CA -0.316 51.812 52.037 0.151 0.000 0.786 165 A CB 0.523 19.502 19.000 -0.035 0.000 1.029 165 A HN 0.253 nan 8.150 nan 0.000 0.495 166 K N 0.645 121.159 120.400 0.190 0.000 2.485 166 K HA 0.020 4.340 4.320 -0.000 0.000 0.277 166 K C -0.547 176.193 176.600 0.232 0.000 0.990 166 K CA 0.248 56.636 56.287 0.168 0.000 0.994 166 K CB 0.298 32.864 32.500 0.110 0.000 0.906 166 K HN 0.474 nan 8.250 nan 0.000 0.488 167 K N 2.819 123.297 120.400 0.129 0.000 2.281 167 K HA 0.177 4.497 4.320 -0.000 0.000 0.272 167 K C -1.001 175.627 176.600 0.046 0.000 1.048 167 K CA -0.326 55.993 56.287 0.053 0.000 0.898 167 K CB 1.575 34.047 32.500 -0.047 0.000 1.128 167 K HN 0.432 nan 8.250 nan 0.000 0.460 168 S N 3.762 119.502 115.700 0.067 0.000 2.128 168 S HA 0.251 4.721 4.470 -0.000 0.000 0.157 168 S C -2.565 172.065 174.600 0.049 0.000 1.650 168 S CA -1.214 57.020 58.200 0.056 0.000 1.269 168 S CB 0.752 63.996 63.200 0.073 0.000 1.227 168 S HN 0.324 nan 8.310 nan 0.000 0.405 169 P HA 0.014 nan 4.420 nan 0.000 0.261 169 P C 0.550 177.871 177.300 0.035 0.000 1.173 169 P CA 0.360 63.467 63.100 0.011 0.000 0.760 169 P CB 0.523 32.217 31.700 -0.010 0.000 0.783 170 E N 1.662 121.888 120.200 0.043 0.000 2.474 170 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 170 E C -0.158 176.464 176.600 0.037 0.000 1.039 170 E CA 0.093 56.523 56.400 0.050 0.000 0.881 170 E CB 0.184 29.922 29.700 0.065 0.000 0.970 170 E HN 0.454 nan 8.360 nan 0.000 0.486 171 S N -2.565 113.152 115.700 0.028 0.000 2.596 171 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 171 S C -2.463 172.128 174.600 -0.015 0.000 1.155 171 S CA -1.286 56.917 58.200 0.006 0.000 0.827 171 S CB 1.623 64.828 63.200 0.007 0.000 1.130 171 S HN -0.252 nan 8.310 nan 0.000 0.467 172 P HA -0.060 nan 4.420 nan 0.000 0.218 172 P C 1.102 178.268 177.300 -0.224 0.000 1.149 172 P CA 0.848 63.839 63.100 -0.181 0.000 0.817 172 P CB -0.175 31.377 31.700 -0.247 0.000 0.785 173 Y N 0.797 120.949 120.300 -0.246 0.000 2.128 173 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 173 Y C 2.402 178.274 175.900 -0.047 0.000 1.154 173 Y CA 2.159 60.202 58.100 -0.096 0.000 1.149 173 Y CB -1.201 37.203 38.460 -0.093 0.000 0.976 173 Y HN -0.122 nan 8.280 nan 0.000 0.505 174 G N 0.123 108.847 108.800 -0.127 0.000 2.422 174 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 174 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 174 G C 1.519 176.317 174.900 -0.171 0.000 1.146 174 G CA 0.976 45.953 45.100 -0.204 0.000 0.769 174 G HN 0.421 nan 8.290 nan 0.000 0.547 175 E N 1.230 121.378 120.200 -0.087 0.000 2.077 175 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 175 E C 3.008 179.617 176.600 0.015 0.000 0.989 175 E CA 1.415 57.818 56.400 0.006 0.000 0.800 175 E CB -0.454 29.336 29.700 0.151 0.000 0.746 175 E HN 0.589 nan 8.360 nan 0.000 0.452 176 S N 0.813 116.468 115.700 -0.076 0.000 2.402 176 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 176 S C 1.812 176.395 174.600 -0.029 0.000 1.021 176 S CA 0.709 58.896 58.200 -0.021 0.000 0.974 176 S CB 0.022 63.179 63.200 -0.071 0.000 0.800 176 S HN -0.007 nan 8.310 nan 0.000 0.484 177 K N 0.862 121.182 120.400 -0.133 0.000 2.116 177 K HA 0.208 4.528 4.320 -0.000 0.000 0.203 177 K C 2.071 178.660 176.600 -0.019 0.000 1.052 177 K CA 0.663 56.925 56.287 -0.041 0.000 0.952 177 K CB -0.908 31.447 32.500 -0.243 0.000 0.729 177 K HN 0.406 nan 8.250 nan 0.000 0.446 178 L N 1.298 122.469 121.223 -0.085 0.000 2.056 178 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 178 L C 2.123 178.951 176.870 -0.071 0.000 1.078 178 L CA 1.217 56.006 54.840 -0.084 0.000 0.749 178 L CB -0.560 41.443 42.059 -0.093 0.000 0.901 178 L HN 0.023 nan 8.230 nan 0.000 0.433 179 I N -0.125 120.418 120.570 -0.046 0.000 2.361 179 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 179 I C 2.369 178.413 176.117 -0.121 0.000 1.133 179 I CA 1.470 62.737 61.300 -0.055 0.000 1.413 179 I CB -0.707 37.295 38.000 0.004 0.000 1.073 179 I HN 0.277 nan 8.210 nan 0.000 0.424 180 A N -0.161 122.558 122.820 -0.167 0.000 1.902 180 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 180 A C 2.239 179.571 177.584 -0.420 0.000 1.181 180 A CA 1.853 53.665 52.037 -0.376 0.000 0.623 180 A CB -0.736 17.892 19.000 -0.621 0.000 0.818 180 A HN 0.571 nan 8.150 nan 0.000 0.443 181 E N -0.666 119.381 120.200 -0.256 0.000 2.110 181 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 181 E C 2.268 178.768 176.600 -0.166 0.000 0.988 181 E CA 0.818 57.167 56.400 -0.085 0.000 0.804 181 E CB -0.132 29.610 29.700 0.071 0.000 0.745 181 E HN 0.359 nan 8.360 nan 0.000 0.458 182 R N 0.336 120.727 120.500 -0.182 0.000 2.075 182 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 182 R C 2.209 178.361 176.300 -0.246 0.000 1.126 182 R CA 1.122 57.088 56.100 -0.223 0.000 0.963 182 R CB -0.622 29.589 30.300 -0.148 0.000 0.858 182 R HN 0.300 nan 8.270 nan 0.000 0.435 183 M N 0.000 119.477 119.600 -0.205 0.000 2.132 183 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 183 M C 2.317 178.512 176.300 -0.176 0.000 1.065 183 M CA 1.565 56.762 55.300 -0.172 0.000 1.122 183 M CB -0.346 32.159 32.600 -0.158 0.000 1.365 183 M HN -0.004 nan 8.290 nan 0.000 0.411 184 I N -0.432 120.016 120.570 -0.203 0.000 2.226 184 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 184 I C 2.731 178.736 176.117 -0.187 0.000 1.100 184 I CA 1.211 62.442 61.300 -0.114 0.000 1.374 184 I CB -0.520 37.469 38.000 -0.017 0.000 1.057 184 I HN 0.315 nan 8.210 nan 0.000 0.413 185 R N 1.185 121.329 120.500 -0.594 0.000 2.083 185 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 185 R C 1.709 177.748 176.300 -0.436 0.000 1.137 185 R CA 2.264 57.750 56.100 -1.024 0.000 0.951 185 R CB -0.308 29.146 30.300 -1.410 0.000 0.851 185 R HN 0.301 nan 8.270 nan 0.000 0.434 186 D N -0.000 120.207 120.400 -0.320 0.000 2.218 186 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 186 D C 1.801 177.983 176.300 -0.197 0.000 0.976 186 D CA 0.902 54.766 54.000 -0.226 0.000 0.853 186 D CB -0.331 40.356 40.800 -0.188 0.000 0.939 186 D HN 0.323 nan 8.370 nan 0.000 0.481 187 C N 0.697 119.933 119.300 -0.106 0.000 2.468 187 C HA 0.154 4.614 4.460 -0.000 0.000 0.277 187 C C 2.755 177.770 174.990 0.042 0.000 1.400 187 C CA 0.294 59.328 59.018 0.027 0.000 1.770 187 C CB -0.834 27.029 27.740 0.205 0.000 1.905 187 C HN 0.346 nan 8.230 nan 0.000 0.519 188 A N 1.053 123.891 122.820 0.031 0.000 1.841 188 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 188 A C 2.066 179.688 177.584 0.065 0.000 1.195 188 A CA 2.063 54.184 52.037 0.140 0.000 0.611 188 A CB -0.649 18.470 19.000 0.198 0.000 0.835 188 A HN 0.508 nan 8.150 nan 0.000 0.443 189 E N 0.393 120.562 120.200 -0.052 0.000 2.077 189 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 189 E C 1.906 178.411 176.600 -0.158 0.000 0.989 189 E CA 1.872 58.212 56.400 -0.101 0.000 0.800 189 E CB -0.467 29.156 29.700 -0.127 0.000 0.746 189 E HN 0.443 nan 8.360 nan 0.000 0.452 190 A N -0.931 121.710 122.820 -0.300 0.000 1.898 190 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 190 A C 1.276 178.576 177.584 -0.473 0.000 1.183 190 A CA 1.370 53.091 52.037 -0.526 0.000 0.622 190 A CB -0.412 18.011 19.000 -0.961 0.000 0.824 190 A HN 0.411 nan 8.150 nan 0.000 0.444 191 Y N -1.765 118.546 120.300 0.018 0.000 2.500 191 Y HA 0.441 4.991 4.550 0.000 0.000 0.246 191 Y C 1.565 177.509 175.900 0.074 0.000 1.146 191 Y CA -0.471 57.647 58.100 0.030 0.000 1.230 191 Y CB -0.037 38.429 38.460 0.011 0.000 1.214 191 Y HN 0.399 nan 8.280 nan 0.000 0.526 192 G N 1.189 110.126 108.800 0.227 0.000 2.143 192 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G C 0.080 175.147 174.900 0.278 0.000 0.991 192 G CA -0.014 45.288 45.100 0.337 0.000 0.689 192 G HN 0.341 nan 8.290 nan 0.000 0.522 193 I N 0.646 121.349 120.570 0.222 0.000 2.533 193 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 193 I C 0.696 176.860 176.117 0.078 0.000 1.109 193 I CA 0.184 61.558 61.300 0.123 0.000 1.412 193 I CB 0.701 38.788 38.000 0.145 0.000 1.396 193 I HN 0.027 nan 8.210 nan 0.000 0.543 194 K N 5.306 125.659 120.400 -0.078 0.000 2.262 194 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 194 K C 0.074 176.696 176.600 0.036 0.000 1.066 194 K CA -0.253 55.957 56.287 -0.128 0.000 0.901 194 K CB 1.343 33.638 32.500 -0.342 0.000 1.089 194 K HN 0.766 nan 8.250 nan 0.000 0.476 195 G N 2.742 111.623 108.800 0.135 0.000 2.524 195 G HA2 0.683 4.643 3.960 -0.000 0.000 0.310 195 G HA3 0.683 4.643 3.960 -0.000 0.000 0.310 195 G C -0.978 173.943 174.900 0.036 0.000 1.279 195 G CA -0.652 44.531 45.100 0.139 0.000 0.974 195 G HN 0.482 nan 8.290 nan 0.000 0.484 196 I N 0.513 121.091 120.570 0.013 0.000 2.466 196 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 196 I C -0.630 175.461 176.117 -0.044 0.000 1.026 196 I CA -0.632 60.623 61.300 -0.076 0.000 1.078 196 I CB 2.311 40.337 38.000 0.042 0.000 1.249 196 I HN 0.291 nan 8.210 nan 0.000 0.429 197 C N 7.142 126.352 119.300 -0.149 0.000 2.264 197 C HA 0.490 4.950 4.460 -0.000 0.000 0.324 197 C C 0.243 175.189 174.990 -0.074 0.000 1.267 197 C CA -0.653 58.361 59.018 -0.006 0.000 1.618 197 C CB -0.114 27.652 27.740 0.044 0.000 2.278 197 C HN 0.511 nan 8.230 nan 0.000 0.499 198 L N 4.222 125.371 121.223 -0.123 0.000 2.262 198 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 198 L C 0.134 176.871 176.870 -0.223 0.000 1.035 198 L CA -0.348 54.413 54.840 -0.132 0.000 0.820 198 L CB 0.385 42.337 42.059 -0.180 0.000 1.204 198 L HN 0.567 nan 8.230 nan 0.000 0.424 199 R N 3.174 123.647 120.500 -0.044 0.000 2.325 199 R HA 0.262 4.602 4.340 -0.000 0.000 0.323 199 R C -0.912 175.500 176.300 0.186 0.000 1.177 199 R CA -0.238 55.850 56.100 -0.018 0.000 1.018 199 R CB -0.336 30.068 30.300 0.173 0.000 1.070 199 R HN 0.219 nan 8.270 nan 0.000 0.495 200 Y N 2.339 122.666 120.300 0.045 0.000 2.326 200 Y HA 0.179 4.729 4.550 -0.000 0.000 0.333 200 Y C 0.928 176.925 175.900 0.160 0.000 1.240 200 Y CA -0.854 57.316 58.100 0.117 0.000 1.365 200 Y CB 0.074 38.553 38.460 0.032 0.000 1.289 200 Y HN 0.315 nan 8.280 nan 0.000 0.548 201 F N 0.254 120.302 119.950 0.162 0.000 2.705 201 F HA 0.260 4.787 4.527 -0.000 0.000 0.163 201 F C 0.422 176.232 175.800 0.017 0.000 1.132 201 F CA -0.651 57.389 58.000 0.067 0.000 0.927 201 F CB -0.396 38.615 39.000 0.018 0.000 2.137 201 F HN 0.273 nan 8.300 nan 0.000 0.649 202 N N 0.468 119.213 118.700 0.075 0.000 2.521 202 N HA 0.456 5.196 4.740 -0.000 0.000 0.236 202 N C -0.852 174.661 175.510 0.006 0.000 1.067 202 N CA -0.172 52.828 53.050 -0.083 0.000 0.939 202 N CB 0.723 38.920 38.487 -0.483 0.000 1.201 202 N HN 0.466 nan 8.380 nan 0.000 0.511 203 A N 1.414 124.251 122.820 0.027 0.000 2.520 203 A HA 0.421 4.741 4.320 -0.000 0.000 0.245 203 A C 0.520 178.133 177.584 0.048 0.000 1.072 203 A CA -0.264 51.765 52.037 -0.013 0.000 0.761 203 A CB -0.473 18.478 19.000 -0.083 0.000 1.004 203 A HN 0.841 nan 8.150 nan 0.000 0.499 204 C N -0.350 118.939 119.300 -0.020 0.000 3.314 204 C HA 0.997 5.457 4.460 -0.000 0.000 0.344 204 C C 0.537 175.348 174.990 -0.298 0.000 1.461 204 C CA -0.148 58.862 59.018 -0.013 0.000 1.249 204 C CB 0.702 28.480 27.740 0.063 0.000 1.632 204 C HN 2.927 nan 8.230 nan 0.000 0.452 205 G N -0.111 108.519 108.800 -0.283 0.000 2.728 205 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 205 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 205 G C -0.592 174.068 174.900 -0.399 0.000 1.342 205 G CA 0.008 44.788 45.100 -0.534 0.000 0.866 205 G HN 3.062 nan 8.290 nan 0.000 0.534 206 A N -1.195 121.461 122.820 -0.273 0.000 2.606 206 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 206 A C -0.242 177.524 177.584 0.304 0.000 1.082 206 A CA 0.253 52.318 52.037 0.047 0.000 0.685 206 A CB 1.244 20.308 19.000 0.108 0.000 1.284 206 A HN 1.823 nan 8.150 nan 0.000 0.408 207 H N 0.484 119.822 119.070 0.447 0.000 2.972 207 H HA 0.011 4.567 4.556 -0.000 0.000 0.343 207 H C 0.728 176.191 175.328 0.226 0.000 1.054 207 H CA 1.228 57.462 56.048 0.309 0.000 1.412 207 H CB 0.945 30.785 29.762 0.129 0.000 1.385 207 H HN 0.760 nan 8.280 nan 0.000 0.600 208 E N 2.686 122.783 120.200 -0.171 0.000 2.219 208 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 208 E C 1.282 177.994 176.600 0.187 0.000 0.998 208 E CA 1.357 57.771 56.400 0.024 0.000 0.818 208 E CB 0.049 29.708 29.700 -0.067 0.000 0.741 208 E HN 0.625 nan 8.360 nan 0.000 0.477 209 D N -0.703 119.937 120.400 0.401 0.000 2.263 209 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 209 D C 1.345 177.817 176.300 0.286 0.000 0.971 209 D CA 1.295 55.504 54.000 0.348 0.000 0.867 209 D CB -0.251 40.759 40.800 0.349 0.000 0.929 209 D HN 0.324 nan 8.370 nan 0.000 0.492 210 G N 1.086 110.081 108.800 0.324 0.000 2.148 210 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 210 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 210 G C 0.693 175.879 174.900 0.477 0.000 0.981 210 G CA 0.837 46.151 45.100 0.358 0.000 0.670 210 G HN 0.478 nan 8.290 nan 0.000 0.528 211 D N -0.250 120.389 120.400 0.400 0.000 2.392 211 D HA 0.167 4.807 4.640 -0.000 0.000 0.206 211 D C 1.303 177.851 176.300 0.413 0.000 1.046 211 D CA 0.800 55.061 54.000 0.434 0.000 0.865 211 D CB 0.006 40.976 40.800 0.283 0.000 0.969 211 D HN 0.908 nan 8.370 nan 0.000 0.509 212 I N -3.305 117.375 120.570 0.184 0.000 2.730 212 I HA 0.846 5.016 4.170 -0.000 0.000 0.298 212 I C -0.081 175.634 176.117 -0.668 0.000 1.089 212 I CA -0.950 60.316 61.300 -0.057 0.000 1.041 212 I CB 2.605 40.537 38.000 -0.114 0.000 1.235 212 I HN -0.012 nan 8.210 nan 0.000 0.423 213 G N 3.320 111.500 108.800 -1.034 0.000 2.325 213 G HA2 0.208 4.168 3.960 -0.000 0.000 0.295 213 G HA3 0.208 4.168 3.960 -0.000 0.000 0.295 213 G C -2.049 172.432 174.900 -0.698 0.000 1.274 213 G CA -0.712 43.801 45.100 -0.979 0.000 0.857 213 G HN 0.840 nan 8.290 nan 0.000 0.499 214 E N 0.211 120.022 120.200 -0.648 0.000 2.035 214 E HA 0.379 4.729 4.350 -0.000 0.000 0.271 214 E C -0.524 176.052 176.600 -0.040 0.000 0.953 214 E CA -0.595 55.503 56.400 -0.502 0.000 0.777 214 E CB 0.282 29.400 29.700 -0.971 0.000 1.104 214 E HN 0.539 nan 8.360 nan 0.000 0.408 215 H N 3.288 122.346 119.070 -0.020 0.000 2.815 215 H HA -0.079 4.477 4.556 -0.000 0.000 0.350 215 H C 0.687 176.018 175.328 0.005 0.000 1.080 215 H CA 0.414 56.484 56.048 0.037 0.000 1.433 215 H CB 0.490 30.176 29.762 -0.126 0.000 1.432 215 H HN 0.632 nan 8.280 nan 0.000 0.592 216 Y N 1.337 121.306 120.300 -0.551 0.000 2.293 216 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 216 Y C 0.612 176.329 175.900 -0.305 0.000 1.137 216 Y CA 0.371 58.254 58.100 -0.363 0.000 1.202 216 Y CB -0.438 37.845 38.460 -0.296 0.000 0.990 216 Y HN 0.547 nan 8.280 nan 0.000 0.537 217 Q N 1.636 120.780 119.800 -1.094 0.000 2.244 217 Q HA 0.252 4.592 4.340 -0.000 0.000 0.276 217 Q C 0.960 176.908 176.000 -0.088 0.000 1.122 217 Q CA 0.803 56.305 55.803 -0.501 0.000 0.920 217 Q CB 0.231 28.686 28.738 -0.472 0.000 1.186 217 Q HN 0.831 nan 8.270 nan 0.000 0.393 218 G N 2.072 110.871 108.800 -0.002 0.000 2.175 218 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 218 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 218 G C 0.271 175.199 174.900 0.047 0.000 0.982 218 G CA 0.193 45.333 45.100 0.068 0.000 0.641 218 G HN 0.567 nan 8.290 nan 0.000 0.527 219 S N -0.026 115.693 115.700 0.030 0.000 2.584 219 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 219 S C 1.616 176.218 174.600 0.004 0.000 1.311 219 S CA 1.089 59.308 58.200 0.031 0.000 1.034 219 S CB 1.107 64.332 63.200 0.042 0.000 0.939 219 S HN 1.120 nan 8.310 nan 0.000 0.513 220 T N 0.978 115.489 114.554 -0.073 0.000 3.044 220 T HA 0.306 4.656 4.350 -0.000 0.000 0.260 220 T C 0.136 174.700 174.700 -0.226 0.000 1.019 220 T CA -0.016 61.997 62.100 -0.145 0.000 0.921 220 T CB -0.377 68.360 68.868 -0.219 0.000 1.053 220 T HN 0.672 nan 8.240 nan 0.000 0.533 221 H N 0.587 119.664 119.070 0.013 0.000 2.481 221 H HA 0.493 5.049 4.556 -0.000 0.000 0.339 221 H C 1.101 176.428 175.328 -0.003 0.000 1.131 221 H CA -0.871 55.186 56.048 0.014 0.000 1.301 221 H CB 1.452 31.218 29.762 0.007 0.000 1.476 221 H HN -0.054 nan 8.280 nan 0.000 0.529 222 L N 2.435 123.737 121.223 0.131 0.000 1.965 222 L HA -0.249 4.091 4.340 -0.000 0.000 0.226 222 L C 1.751 178.608 176.870 -0.021 0.000 1.083 222 L CA 1.855 56.709 54.840 0.024 0.000 0.790 222 L CB -0.726 41.371 42.059 0.062 0.000 0.898 222 L HN 0.790 nan 8.230 nan 0.000 0.439 223 I N -0.674 119.887 120.570 -0.014 0.000 2.163 223 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 223 I C -0.286 175.809 176.117 -0.037 0.000 1.085 223 I CA 1.522 62.779 61.300 -0.072 0.000 1.347 223 I CB -1.612 36.327 38.000 -0.101 0.000 1.044 223 I HN 0.300 nan 8.210 nan 0.000 0.408 224 P HA -0.147 nan 4.420 nan 0.000 0.216 224 P C 1.848 179.160 177.300 0.020 0.000 1.150 224 P CA 1.529 64.645 63.100 0.026 0.000 0.837 224 P CB 0.014 31.724 31.700 0.017 0.000 0.786 225 I N -1.500 119.067 120.570 -0.006 0.000 2.252 225 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 225 I C 2.212 178.258 176.117 -0.118 0.000 1.102 225 I CA 1.266 62.541 61.300 -0.041 0.000 1.385 225 I CB -0.471 37.500 38.000 -0.049 0.000 1.064 225 I HN -0.113 nan 8.210 nan 0.000 0.414 226 I N 0.620 121.114 120.570 -0.127 0.000 2.179 226 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 226 I C 2.410 178.402 176.117 -0.209 0.000 1.088 226 I CA 1.549 62.747 61.300 -0.169 0.000 1.357 226 I CB -0.323 37.575 38.000 -0.171 0.000 1.051 226 I HN 0.191 nan 8.210 nan 0.000 0.409 227 L N 0.349 121.472 121.223 -0.166 0.000 2.191 227 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 227 L C 2.609 179.336 176.870 -0.238 0.000 1.103 227 L CA 1.322 56.076 54.840 -0.144 0.000 0.769 227 L CB -1.132 40.974 42.059 0.078 0.000 0.908 227 L HN 0.343 nan 8.230 nan 0.000 0.438 228 G N -0.454 108.110 108.800 -0.393 0.000 2.422 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 228 G C 1.741 176.217 174.900 -0.706 0.000 1.140 228 G CA 0.050 44.519 45.100 -1.052 0.000 0.775 228 G HN 0.133 nan 8.290 nan 0.000 0.545 229 R N 0.194 120.459 120.500 -0.390 0.000 2.115 229 R HA 0.032 4.372 4.340 -0.000 0.000 0.230 229 R C 2.618 178.749 176.300 -0.282 0.000 1.111 229 R CA 0.578 56.512 56.100 -0.277 0.000 0.976 229 R CB -0.941 29.239 30.300 -0.200 0.000 0.870 229 R HN 0.371 nan 8.270 nan 0.000 0.445 230 V N 0.991 120.706 119.914 -0.331 0.000 2.453 230 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 230 V C 2.386 178.298 176.094 -0.304 0.000 1.048 230 V CA 1.222 63.277 62.300 -0.407 0.000 1.049 230 V CB -0.381 31.101 31.823 -0.567 0.000 0.672 230 V HN 0.151 nan 8.190 nan 0.000 0.457 231 M N 0.894 120.355 119.600 -0.232 0.000 2.279 231 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 231 M C 2.371 178.591 176.300 -0.133 0.000 1.062 231 M CA 2.085 57.303 55.300 -0.137 0.000 1.099 231 M CB -1.345 31.130 32.600 -0.207 0.000 1.394 231 M HN 0.655 nan 8.290 nan 0.000 0.426 232 S N -1.250 114.335 115.700 -0.193 0.000 2.458 232 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 232 S C 1.548 176.097 174.600 -0.084 0.000 1.019 232 S CA 0.950 59.084 58.200 -0.110 0.000 0.937 232 S CB -0.185 62.947 63.200 -0.114 0.000 0.788 232 S HN 0.400 nan 8.310 nan 0.000 0.511 233 D N 1.454 121.780 120.400 -0.124 0.000 2.234 233 D HA 0.094 4.734 4.640 -0.000 0.000 0.205 233 D C 1.688 177.971 176.300 -0.028 0.000 0.962 233 D CA 0.819 54.773 54.000 -0.077 0.000 0.855 233 D CB -0.289 40.448 40.800 -0.105 0.000 0.951 233 D HN 0.500 nan 8.370 nan 0.000 0.500 234 I N 0.630 121.161 120.570 -0.064 0.000 2.252 234 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 234 I C 1.383 177.518 176.117 0.032 0.000 1.102 234 I CA 0.260 61.577 61.300 0.027 0.000 1.385 234 I CB -0.452 37.566 38.000 0.031 0.000 1.064 234 I HN 0.028 nan 8.210 nan 0.000 0.414 235 A N 1.385 124.210 122.820 0.009 0.000 2.448 235 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 235 A C -2.104 175.489 177.584 0.015 0.000 1.080 235 A CA -0.863 51.183 52.037 0.015 0.000 0.779 235 A CB -0.781 18.227 19.000 0.013 0.000 1.026 235 A HN 0.045 nan 8.150 nan 0.000 0.499 236 P HA -0.006 nan 4.420 nan 0.000 0.264 236 P C 0.228 177.534 177.300 0.011 0.000 1.183 236 P CA -0.035 63.074 63.100 0.014 0.000 0.763 236 P CB 0.395 32.102 31.700 0.012 0.000 0.807 250 K N 2.039 122.427 120.400 -0.019 0.000 2.446 250 K HA 0.242 4.562 4.320 -0.000 0.000 0.203 250 K C 0.765 177.337 176.600 -0.047 0.000 1.027 250 K CA -0.237 56.028 56.287 -0.036 0.000 1.166 250 K CB 0.776 33.251 32.500 -0.041 0.000 0.869 250 K HN 0.053 nan 8.250 nan 0.000 0.504 251 R N 0.751 121.230 120.500 -0.035 0.000 2.582 251 R HA 0.179 4.519 4.340 -0.000 0.000 0.271 251 R C 0.013 176.280 176.300 -0.054 0.000 1.078 251 R CA -0.607 55.468 56.100 -0.041 0.000 1.127 251 R CB 0.454 30.739 30.300 -0.025 0.000 1.038 251 R HN -0.061 nan 8.270 nan 0.000 0.500 252 M N 3.813 123.370 119.600 -0.072 0.000 2.143 252 M HA 0.236 4.716 4.480 -0.000 0.000 0.348 252 M C -2.328 173.913 176.300 -0.097 0.000 1.375 252 M CA -2.509 52.731 55.300 -0.099 0.000 1.124 252 M CB 0.965 33.495 32.600 -0.117 0.000 1.669 252 M HN 0.215 nan 8.290 nan 0.000 0.469 253 P HA 0.257 nan 4.420 nan 0.000 0.276 253 P C -0.993 176.140 177.300 -0.279 0.000 1.243 253 P CA 0.175 63.203 63.100 -0.120 0.000 0.768 253 P CB 0.262 31.934 31.700 -0.048 0.000 0.856 254 I N 4.501 125.001 120.570 -0.117 0.000 2.328 254 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 254 I C -0.184 175.994 176.117 0.100 0.000 1.012 254 I CA -0.801 60.441 61.300 -0.096 0.000 1.195 254 I CB 0.511 38.508 38.000 -0.005 0.000 1.350 254 I HN 0.154 nan 8.210 nan 0.000 0.464 255 F N 5.031 125.025 119.950 0.074 0.000 2.464 255 F HA 0.443 4.970 4.527 -0.000 0.000 0.353 255 F C 1.141 177.053 175.800 0.186 0.000 1.191 255 F CA -0.940 57.119 58.000 0.099 0.000 1.147 255 F CB -0.475 38.577 39.000 0.087 0.000 1.294 255 F HN 0.643 nan 8.300 nan 0.000 0.583 256 G N 2.086 111.079 108.800 0.321 0.000 3.172 256 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 256 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 256 G C 0.227 175.271 174.900 0.239 0.000 1.009 256 G CA -0.335 44.901 45.100 0.227 0.000 0.787 256 G HN 0.967 nan 8.290 nan 0.000 0.559 257 T N -1.883 112.735 114.554 0.108 0.000 3.111 257 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 257 T C 0.643 175.381 174.700 0.064 0.000 0.983 257 T CA 0.931 63.099 62.100 0.114 0.000 0.900 257 T CB 0.449 69.362 68.868 0.075 0.000 1.132 257 T HN 0.837 nan 8.240 nan 0.000 0.531 258 D N 0.195 120.572 120.400 -0.037 0.000 2.643 258 D HA 0.197 4.837 4.640 -0.000 0.000 0.244 258 D C -0.463 175.757 176.300 -0.133 0.000 1.257 258 D CA -0.705 53.246 54.000 -0.082 0.000 0.831 258 D CB -0.625 40.104 40.800 -0.119 0.000 1.043 258 D HN 0.361 nan 8.370 nan 0.000 0.488 259 Y N 0.508 120.840 120.300 0.054 0.000 2.316 259 Y HA 0.358 4.908 4.550 -0.000 0.000 0.324 259 Y C -1.570 174.362 175.900 0.054 0.000 1.267 259 Y CA -2.512 55.624 58.100 0.060 0.000 1.311 259 Y CB 0.915 39.423 38.460 0.079 0.000 1.267 259 Y HN -0.148 nan 8.280 nan 0.000 0.516 260 P HA 0.036 nan 4.420 nan 0.000 0.249 260 P C -0.721 176.653 177.300 0.124 0.000 1.686 260 P CA 0.199 63.380 63.100 0.136 0.000 0.873 260 P CB -0.517 31.250 31.700 0.112 0.000 1.828 261 T N -4.809 109.834 114.554 0.148 0.000 2.930 261 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 261 T C -1.889 172.869 174.700 0.096 0.000 1.052 261 T CA -2.371 59.805 62.100 0.126 0.000 1.017 261 T CB 1.212 70.176 68.868 0.159 0.000 1.137 261 T HN -0.298 nan 8.240 nan 0.000 0.511 262 P HA -0.120 nan 4.420 nan 0.000 0.216 262 P C 0.746 178.083 177.300 0.062 0.000 1.157 262 P CA 1.607 64.743 63.100 0.059 0.000 0.880 262 P CB -0.024 31.707 31.700 0.053 0.000 0.791 263 D N -3.568 116.878 120.400 0.076 0.000 2.395 263 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 263 D C 1.282 177.636 176.300 0.090 0.000 1.110 263 D CA 0.325 54.367 54.000 0.071 0.000 0.835 263 D CB -0.388 40.450 40.800 0.064 0.000 0.965 263 D HN 0.236 nan 8.370 nan 0.000 0.505 264 G N 0.058 108.929 108.800 0.118 0.000 2.217 264 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 264 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 264 G C 0.487 175.533 174.900 0.243 0.000 0.990 264 G CA 0.530 45.723 45.100 0.155 0.000 0.627 264 G HN 0.845 nan 8.290 nan 0.000 0.522 265 T N -1.651 113.021 114.554 0.198 0.000 2.945 265 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 265 T C 0.712 175.472 174.700 0.101 0.000 1.025 265 T CA -0.184 62.038 62.100 0.204 0.000 1.039 265 T CB 1.866 70.814 68.868 0.134 0.000 1.068 265 T HN 0.699 nan 8.240 nan 0.000 0.497 266 C N 2.227 121.498 119.300 -0.049 0.000 2.611 266 C HA 0.366 4.826 4.460 -0.000 0.000 0.416 266 C C 0.748 175.737 174.990 -0.002 0.000 1.366 266 C CA -0.645 58.271 59.018 -0.171 0.000 1.761 266 C CB -1.073 26.505 27.740 -0.270 0.000 2.619 266 C HN 0.705 nan 8.230 nan 0.000 0.606 267 V N 6.085 126.006 119.914 0.012 0.000 2.435 267 V HA 0.603 4.723 4.120 -0.000 0.000 0.290 267 V C 0.196 176.244 176.094 -0.077 0.000 1.030 267 V CA -0.426 61.895 62.300 0.035 0.000 0.881 267 V CB 1.303 33.179 31.823 0.088 0.000 0.983 267 V HN 0.790 nan 8.190 nan 0.000 0.445 268 R N 1.913 122.404 120.500 -0.015 0.000 2.855 268 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 268 R C -1.350 174.853 176.300 -0.162 0.000 1.034 268 R CA -0.872 55.121 56.100 -0.179 0.000 0.944 268 R CB 1.968 32.049 30.300 -0.366 0.000 1.219 268 R HN 0.700 nan 8.270 nan 0.000 0.474 269 D N 1.344 121.617 120.400 -0.211 0.000 2.441 269 D HA 0.199 4.839 4.640 -0.000 0.000 0.231 269 D C -0.986 175.222 176.300 -0.154 0.000 1.073 269 D CA -0.381 53.589 54.000 -0.051 0.000 0.850 269 D CB 0.303 41.097 40.800 -0.009 0.000 1.062 269 D HN 0.263 nan 8.370 nan 0.000 0.524 270 Y N 2.433 122.818 120.300 0.142 0.000 2.504 270 Y HA 0.296 4.846 4.550 -0.000 0.000 0.351 270 Y C 0.541 176.490 175.900 0.082 0.000 0.988 270 Y CA -0.634 57.513 58.100 0.078 0.000 1.239 270 Y CB 1.301 39.752 38.460 -0.015 0.000 1.128 270 Y HN 0.092 nan 8.280 nan 0.000 0.525 271 V N 5.037 125.050 119.914 0.164 0.000 2.435 271 V HA 0.271 4.391 4.120 -0.000 0.000 0.290 271 V C -0.195 175.952 176.094 0.088 0.000 1.030 271 V CA -0.692 61.709 62.300 0.169 0.000 0.881 271 V CB 0.853 32.809 31.823 0.222 0.000 0.983 271 V HN 0.743 nan 8.190 nan 0.000 0.445 272 H N 5.124 124.183 119.070 -0.019 0.000 2.964 272 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 272 H C 1.179 176.397 175.328 -0.183 0.000 1.030 272 H CA 1.006 56.937 56.048 -0.195 0.000 1.445 272 H CB 2.001 31.493 29.762 -0.450 0.000 1.449 272 H HN 0.732 nan 8.280 nan 0.000 0.581 273 V N 2.444 122.127 119.914 -0.384 0.000 2.688 273 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 273 V C 2.372 178.412 176.094 -0.090 0.000 1.084 273 V CA 1.521 63.575 62.300 -0.409 0.000 1.103 273 V CB -1.234 30.002 31.823 -0.979 0.000 0.688 273 V HN 0.623 nan 8.190 nan 0.000 0.480 274 C N 0.512 119.973 119.300 0.268 0.000 2.464 274 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 274 C C 2.438 177.551 174.990 0.205 0.000 1.375 274 C CA 0.875 60.026 59.018 0.222 0.000 1.761 274 C CB -1.014 26.815 27.740 0.148 0.000 1.944 274 C HN 0.609 nan 8.230 nan 0.000 0.509 275 D N 0.834 121.384 120.400 0.250 0.000 2.194 275 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 275 D C 2.115 178.714 176.300 0.499 0.000 0.964 275 D CA 0.847 55.064 54.000 0.362 0.000 0.846 275 D CB -0.270 40.730 40.800 0.334 0.000 0.962 275 D HN 0.431 nan 8.370 nan 0.000 0.490 276 L N 0.822 122.188 121.223 0.237 0.000 2.046 276 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 276 L C 2.569 179.507 176.870 0.114 0.000 1.077 276 L CA 1.025 55.885 54.840 0.033 0.000 0.747 276 L CB -0.421 41.465 42.059 -0.288 0.000 0.896 276 L HN -0.032 nan 8.230 nan 0.000 0.432 277 A N 0.400 123.268 122.820 0.080 0.000 1.883 277 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 277 A C 2.530 180.287 177.584 0.288 0.000 1.186 277 A CA 2.235 54.363 52.037 0.151 0.000 0.624 277 A CB -0.807 18.301 19.000 0.181 0.000 0.822 277 A HN 0.534 nan 8.150 nan 0.000 0.444 278 S N 0.007 115.874 115.700 0.277 0.000 2.419 278 S HA 0.080 4.550 4.470 -0.000 0.000 0.233 278 S C 1.999 176.755 174.600 0.260 0.000 1.016 278 S CA 1.261 59.628 58.200 0.278 0.000 0.974 278 S CB -0.575 62.789 63.200 0.275 0.000 0.786 278 S HN 0.914 nan 8.310 nan 0.000 0.492 279 A N 1.511 124.438 122.820 0.179 0.000 1.969 279 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 279 A C 1.925 179.412 177.584 -0.161 0.000 1.169 279 A CA 1.540 53.456 52.037 -0.202 0.000 0.635 279 A CB -0.982 17.549 19.000 -0.780 0.000 0.810 279 A HN 0.669 nan 8.150 nan 0.000 0.445 280 H N -0.342 118.639 119.070 -0.150 0.000 2.395 280 H HA 0.080 4.636 4.556 0.000 0.000 0.299 280 H C 1.838 177.190 175.328 0.041 0.000 1.070 280 H CA 1.518 57.447 56.048 -0.199 0.000 1.356 280 H CB -0.189 29.154 29.762 -0.700 0.000 1.401 280 H HN 0.457 nan 8.280 nan 0.000 0.524 281 I N 0.001 120.763 120.570 0.320 0.000 2.315 281 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 281 I C 1.758 177.984 176.117 0.182 0.000 1.117 281 I CA 0.991 62.471 61.300 0.301 0.000 1.404 281 I CB -0.161 38.000 38.000 0.268 0.000 1.071 281 I HN 0.207 nan 8.210 nan 0.000 0.419 282 L N 0.410 121.702 121.223 0.114 0.000 2.093 282 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 282 L C 2.840 179.730 176.870 0.034 0.000 1.085 282 L CA 1.122 56.000 54.840 0.064 0.000 0.755 282 L CB -0.666 41.405 42.059 0.019 0.000 0.904 282 L HN 0.215 nan 8.230 nan 0.000 0.435 283 A N 0.151 122.951 122.820 -0.033 0.000 1.898 283 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 283 A C 2.260 179.897 177.584 0.089 0.000 1.181 283 A CA 1.256 53.276 52.037 -0.029 0.000 0.620 283 A CB -0.605 18.317 19.000 -0.131 0.000 0.819 283 A HN 0.330 nan 8.150 nan 0.000 0.442 284 L N -0.747 120.531 121.223 0.092 0.000 2.046 284 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 284 L C 2.393 179.323 176.870 0.101 0.000 1.077 284 L CA 1.880 56.773 54.840 0.088 0.000 0.747 284 L CB -0.507 41.602 42.059 0.083 0.000 0.896 284 L HN 0.443 nan 8.230 nan 0.000 0.432 285 D N -1.132 119.349 120.400 0.136 0.000 2.144 285 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 285 D C 2.023 178.392 176.300 0.116 0.000 0.984 285 D CA 1.001 55.077 54.000 0.127 0.000 0.834 285 D CB -0.001 40.878 40.800 0.131 0.000 0.955 285 D HN 0.281 nan 8.370 nan 0.000 0.465 286 Y N 0.512 120.827 120.300 0.026 0.000 2.114 286 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 286 Y C 2.226 178.143 175.900 0.028 0.000 1.143 286 Y CA 2.083 60.200 58.100 0.028 0.000 1.135 286 Y CB -0.510 37.964 38.460 0.023 0.000 0.980 286 Y HN 0.022 nan 8.280 nan 0.000 0.499 287 V N -1.208 118.786 119.914 0.132 0.000 2.515 287 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 287 V C 2.009 178.062 176.094 -0.069 0.000 1.058 287 V CA 2.132 64.439 62.300 0.012 0.000 1.064 287 V CB -1.011 30.844 31.823 0.054 0.000 0.675 287 V HN 0.530 nan 8.190 nan 0.000 0.461 288 E N 0.906 121.089 120.200 -0.029 0.000 2.204 288 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 288 E C 2.023 178.595 176.600 -0.047 0.000 0.989 288 E CA 1.109 57.493 56.400 -0.027 0.000 0.824 288 E CB -0.061 29.647 29.700 0.012 0.000 0.756 288 E HN 0.691 nan 8.360 nan 0.000 0.477 289 K N 0.043 120.392 120.400 -0.085 0.000 2.426 289 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 289 K C 0.268 176.795 176.600 -0.123 0.000 1.028 289 K CA -0.170 56.061 56.287 -0.093 0.000 1.047 289 K CB 0.300 32.738 32.500 -0.102 0.000 0.821 289 K HN 0.146 nan 8.250 nan 0.000 0.513 290 L N 1.138 122.264 121.223 -0.161 0.000 2.416 290 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 290 L C 0.729 177.595 176.870 -0.007 0.000 1.161 290 L CA -0.355 54.421 54.840 -0.107 0.000 0.845 290 L CB 0.772 42.741 42.059 -0.150 0.000 1.119 290 L HN 0.105 nan 8.230 nan 0.000 0.464 291 G N 2.137 110.988 108.800 0.086 0.000 2.630 291 G HA2 0.456 4.416 3.960 -0.000 0.000 0.296 291 G HA3 0.456 4.416 3.960 -0.000 0.000 0.296 291 G C -2.355 172.675 174.900 0.216 0.000 1.285 291 G CA -1.064 44.106 45.100 0.117 0.000 0.958 291 G HN 0.361 nan 8.290 nan 0.000 0.479 292 P HA -0.135 nan 4.420 nan 0.000 0.219 292 P C 1.338 178.649 177.300 0.018 0.000 1.144 292 P CA 0.984 64.156 63.100 0.120 0.000 0.806 292 P CB 0.294 32.041 31.700 0.078 0.000 0.771 293 N N -0.908 117.812 118.700 0.032 0.000 2.446 293 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 293 N C 0.923 176.427 175.510 -0.010 0.000 1.054 293 N CA 0.910 53.960 53.050 -0.000 0.000 0.905 293 N CB -0.434 38.062 38.487 0.014 0.000 0.973 293 N HN 0.249 nan 8.380 nan 0.000 0.448 294 D N 1.295 121.716 120.400 0.036 0.000 2.183 294 D HA -0.021 4.619 4.640 -0.000 0.000 0.203 294 D C 1.461 177.735 176.300 -0.044 0.000 0.969 294 D CA 0.556 54.596 54.000 0.067 0.000 0.842 294 D CB 0.085 41.003 40.800 0.195 0.000 0.957 294 D HN 0.095 nan 8.370 nan 0.000 0.484 295 K N 0.049 120.197 120.400 -0.420 0.000 2.933 295 K HA -0.360 3.960 4.320 -0.000 0.000 0.195 295 K C 1.950 178.392 176.600 -0.263 0.000 0.846 295 K CA 2.349 58.152 56.287 -0.808 0.000 0.868 295 K CB -0.986 31.156 32.500 -0.596 0.000 1.530 295 K HN 0.309 nan 8.250 nan 0.000 0.566 296 S N 0.324 115.968 115.700 -0.092 0.000 2.469 296 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 296 S C 1.354 176.017 174.600 0.105 0.000 0.998 296 S CA 1.270 59.475 58.200 0.009 0.000 0.957 296 S CB -0.024 63.184 63.200 0.013 0.000 0.764 296 S HN 0.332 nan 8.310 nan 0.000 0.514 297 K N -0.553 119.946 120.400 0.165 0.000 2.374 297 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 297 K C 0.610 177.445 176.600 0.392 0.000 1.023 297 K CA -0.140 56.306 56.287 0.265 0.000 1.103 297 K CB -0.028 32.632 32.500 0.267 0.000 0.848 297 K HN 0.260 nan 8.250 nan 0.000 0.528 298 Y N -0.027 120.352 120.300 0.131 0.000 2.403 298 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 298 Y C 0.468 176.492 175.900 0.207 0.000 1.143 298 Y CA 0.376 58.563 58.100 0.144 0.000 1.257 298 Y CB -0.091 38.437 38.460 0.113 0.000 0.984 298 Y HN -0.059 nan 8.280 nan 0.000 0.550 299 F N 0.590 120.653 119.950 0.189 0.000 2.507 299 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 299 F C -0.441 175.372 175.800 0.022 0.000 1.136 299 F CA -1.198 56.851 58.000 0.082 0.000 0.930 299 F CB 1.063 40.087 39.000 0.040 0.000 1.166 299 F HN -0.205 nan 8.300 nan 0.000 0.436 300 S N 4.897 120.164 115.700 -0.722 0.000 2.564 300 S HA 0.870 5.340 4.470 -0.000 0.000 0.274 300 S C -1.122 172.877 174.600 -1.001 0.000 1.124 300 S CA -0.638 57.115 58.200 -0.745 0.000 0.869 300 S CB 1.447 64.359 63.200 -0.481 0.000 1.105 300 S HN 1.102 nan 8.310 nan 0.000 0.472 301 V N -1.035 118.279 119.914 -1.001 0.000 2.823 301 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 301 V C -1.649 173.889 176.094 -0.927 0.000 1.072 301 V CA -0.934 60.924 62.300 -0.738 0.000 0.937 301 V CB 1.086 32.674 31.823 -0.391 0.000 1.013 301 V HN 0.860 nan 8.190 nan 0.000 0.430 302 F N 1.255 121.123 119.950 -0.138 0.000 2.581 302 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 302 F C -0.149 175.627 175.800 -0.039 0.000 1.113 302 F CA -0.741 57.191 58.000 -0.113 0.000 0.935 302 F CB 2.228 41.102 39.000 -0.210 0.000 1.232 302 F HN 0.476 nan 8.300 nan 0.000 0.445 303 N N 3.107 121.933 118.700 0.209 0.000 2.422 303 N HA 0.498 5.238 4.740 -0.000 0.000 0.266 303 N C -1.119 174.435 175.510 0.073 0.000 1.007 303 N CA -0.292 52.907 53.050 0.248 0.000 0.941 303 N CB 1.283 39.915 38.487 0.243 0.000 1.115 303 N HN 0.504 nan 8.380 nan 0.000 0.492 304 L N 1.843 123.125 121.223 0.097 0.000 2.277 304 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 304 L C 0.815 177.749 176.870 0.107 0.000 1.028 304 L CA -0.588 54.192 54.840 -0.099 0.000 0.835 304 L CB 1.096 42.977 42.059 -0.297 0.000 1.215 304 L HN 0.518 nan 8.230 nan 0.000 0.425 305 G N 0.155 109.032 108.800 0.127 0.000 2.645 305 G HA2 0.379 4.339 3.960 -0.000 0.000 0.292 305 G HA3 0.379 4.339 3.960 -0.000 0.000 0.292 305 G C 0.310 175.291 174.900 0.135 0.000 1.415 305 G CA 0.183 45.300 45.100 0.029 0.000 0.785 305 G HN 0.407 nan 8.290 nan 0.000 0.483 306 T N -2.903 111.690 114.554 0.065 0.000 3.081 306 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 306 T C 1.456 176.158 174.700 0.003 0.000 1.100 306 T CA 1.282 63.410 62.100 0.047 0.000 1.038 306 T CB 0.046 68.975 68.868 0.102 0.000 0.962 306 T HN 1.464 nan 8.240 nan 0.000 0.516 307 S N -0.193 115.477 115.700 -0.049 0.000 2.857 307 S HA -0.180 4.290 4.470 -0.000 0.000 0.268 307 S C 0.356 174.938 174.600 -0.030 0.000 1.297 307 S CA 1.095 59.256 58.200 -0.065 0.000 1.280 307 S CB -1.283 61.893 63.200 -0.039 0.000 1.562 307 S HN 0.947 nan 8.310 nan 0.000 0.661 308 R N 0.915 121.418 120.500 0.005 0.000 2.460 308 R HA 0.566 4.906 4.340 -0.000 0.000 0.303 308 R C 0.195 176.506 176.300 0.018 0.000 0.968 308 R CA 0.204 56.304 56.100 0.000 0.000 0.889 308 R CB 1.134 31.455 30.300 0.036 0.000 1.123 308 R HN 0.183 nan 8.270 nan 0.000 0.455 309 G N 2.437 111.191 108.800 -0.076 0.000 2.420 309 G HA2 0.511 4.471 3.960 -0.000 0.000 0.331 309 G HA3 0.511 4.471 3.960 -0.000 0.000 0.331 309 G C -1.781 173.048 174.900 -0.119 0.000 1.168 309 G CA -0.379 44.704 45.100 -0.029 0.000 0.936 309 G HN 0.480 nan 8.290 nan 0.000 0.479 310 Y N 0.513 120.899 120.300 0.144 0.000 2.406 310 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 310 Y C 0.781 176.775 175.900 0.156 0.000 0.975 310 Y CA -0.823 57.365 58.100 0.147 0.000 1.056 310 Y CB 2.383 40.931 38.460 0.147 0.000 1.210 310 Y HN 0.742 nan 8.280 nan 0.000 0.448 311 S N 0.234 116.070 115.700 0.227 0.000 2.634 311 S HA 0.244 4.714 4.470 -0.000 0.000 0.261 311 S C 0.937 175.628 174.600 0.151 0.000 1.271 311 S CA -0.599 57.699 58.200 0.164 0.000 0.985 311 S CB 1.000 64.270 63.200 0.117 0.000 0.968 311 S HN 0.459 nan 8.310 nan 0.000 0.568 312 V N 1.852 121.830 119.914 0.106 0.000 2.343 312 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 312 V C 2.920 179.027 176.094 0.021 0.000 1.051 312 V CA 2.032 64.366 62.300 0.056 0.000 1.036 312 V CB -1.110 30.733 31.823 0.033 0.000 0.654 312 V HN 0.786 nan 8.190 nan 0.000 0.451 313 R N 0.052 120.576 120.500 0.039 0.000 2.083 313 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 313 R C 2.314 178.627 176.300 0.022 0.000 1.137 313 R CA 1.881 57.995 56.100 0.023 0.000 0.951 313 R CB -0.401 29.920 30.300 0.036 0.000 0.851 313 R HN 0.638 nan 8.270 nan 0.000 0.434 314 E N 0.276 120.515 120.200 0.064 0.000 2.110 314 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 314 E C 2.067 178.694 176.600 0.045 0.000 0.988 314 E CA 1.296 57.755 56.400 0.098 0.000 0.804 314 E CB -0.060 29.760 29.700 0.200 0.000 0.745 314 E HN 0.109 nan 8.360 nan 0.000 0.458 315 V N 1.522 121.424 119.914 -0.020 0.000 2.343 315 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 315 V C 2.240 178.232 176.094 -0.171 0.000 1.051 315 V CA 1.501 63.685 62.300 -0.194 0.000 1.036 315 V CB -0.369 31.276 31.823 -0.297 0.000 0.654 315 V HN 0.268 nan 8.190 nan 0.000 0.451 316 I N 0.004 120.504 120.570 -0.117 0.000 2.286 316 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 316 I C 2.608 178.664 176.117 -0.102 0.000 1.115 316 I CA 1.524 62.754 61.300 -0.117 0.000 1.392 316 I CB -0.302 37.643 38.000 -0.091 0.000 1.065 316 I HN 0.336 nan 8.210 nan 0.000 0.418 317 E N 0.943 121.103 120.200 -0.067 0.000 2.106 317 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 317 E C 2.116 178.676 176.600 -0.067 0.000 0.984 317 E CA 1.194 57.564 56.400 -0.050 0.000 0.806 317 E CB -0.163 29.529 29.700 -0.013 0.000 0.750 317 E HN 0.247 nan 8.360 nan 0.000 0.458 318 V N 0.619 120.482 119.914 -0.084 0.000 2.427 318 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 318 V C 2.322 178.332 176.094 -0.139 0.000 1.051 318 V CA 1.656 63.893 62.300 -0.105 0.000 1.048 318 V CB -0.838 30.888 31.823 -0.161 0.000 0.666 318 V HN 0.412 nan 8.190 nan 0.000 0.456 319 A N -0.037 122.679 122.820 -0.173 0.000 1.930 319 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 319 A C 2.371 179.818 177.584 -0.227 0.000 1.175 319 A CA 1.664 53.568 52.037 -0.223 0.000 0.627 319 A CB -0.452 18.407 19.000 -0.235 0.000 0.815 319 A HN 0.497 nan 8.150 nan 0.000 0.443 320 R N -0.528 119.875 120.500 -0.162 0.000 2.073 320 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 320 R C 2.338 178.567 176.300 -0.118 0.000 1.134 320 R CA 1.761 57.783 56.100 -0.130 0.000 0.952 320 R CB -0.253 29.994 30.300 -0.089 0.000 0.850 320 R HN 0.566 nan 8.270 nan 0.000 0.433 321 K N -0.138 120.204 120.400 -0.097 0.000 2.217 321 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 321 K C 1.470 178.027 176.600 -0.071 0.000 1.051 321 K CA 1.332 57.577 56.287 -0.069 0.000 0.952 321 K CB 0.250 32.724 32.500 -0.043 0.000 0.736 321 K HN 0.073 nan 8.250 nan 0.000 0.453 322 T N -0.230 114.257 114.554 -0.112 0.000 2.894 322 T HA -0.091 4.259 4.350 -0.000 0.000 0.258 322 T C 1.792 176.384 174.700 -0.181 0.000 1.043 322 T CA 1.707 63.746 62.100 -0.101 0.000 1.141 322 T CB -0.093 68.705 68.868 -0.117 0.000 0.873 322 T HN 0.509 nan 8.240 nan 0.000 0.449 323 T N -1.181 113.145 114.554 -0.379 0.000 3.054 323 T HA 0.340 4.690 4.350 -0.000 0.000 0.259 323 T C 1.893 176.544 174.700 -0.081 0.000 1.092 323 T CA 0.952 62.765 62.100 -0.479 0.000 1.121 323 T CB -0.232 68.142 68.868 -0.823 0.000 0.912 323 T HN 0.504 nan 8.240 nan 0.000 0.489 324 G N 1.243 109.973 108.800 -0.117 0.000 2.148 324 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 324 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 324 G C 0.003 174.753 174.900 -0.250 0.000 0.981 324 G CA 0.265 45.279 45.100 -0.143 0.000 0.670 324 G HN 0.736 nan 8.290 nan 0.000 0.528 325 H N -0.374 118.609 119.070 -0.145 0.000 2.544 325 H HA 0.304 4.860 4.556 -0.000 0.000 0.342 325 H C -1.394 173.865 175.328 -0.115 0.000 1.185 325 H CA -1.080 54.893 56.048 -0.125 0.000 1.264 325 H CB 1.733 31.397 29.762 -0.163 0.000 1.607 325 H HN 0.015 nan 8.280 nan 0.000 0.550 326 P HA 0.029 nan 4.420 nan 0.000 0.217 326 P C 0.055 177.336 177.300 -0.031 0.000 1.154 326 P CA 0.593 63.685 63.100 -0.012 0.000 0.841 326 P CB 0.530 32.226 31.700 -0.006 0.000 0.788 327 I N -2.153 118.394 120.570 -0.038 0.000 7.316 327 I HA -0.179 3.991 4.170 -0.000 0.000 0.126 327 I C -2.194 173.885 176.117 -0.063 0.000 1.806 327 I CA -0.660 60.595 61.300 -0.076 0.000 2.125 327 I CB -1.644 36.290 38.000 -0.110 0.000 3.572 327 I HN 0.055 nan 8.210 nan 0.000 0.196 328 P HA 0.150 nan 4.420 nan 0.000 0.264 328 P C 0.175 177.449 177.300 -0.045 0.000 1.193 328 P CA 0.009 63.086 63.100 -0.038 0.000 0.763 328 P CB 0.783 32.465 31.700 -0.030 0.000 0.810 329 V N 1.594 121.485 119.914 -0.037 0.000 3.302 329 V HA 0.749 4.869 4.120 -0.000 0.000 0.316 329 V C -0.202 175.879 176.094 -0.022 0.000 1.111 329 V CA -0.871 61.406 62.300 -0.038 0.000 1.029 329 V CB 1.834 33.634 31.823 -0.038 0.000 1.170 329 V HN 0.546 nan 8.190 nan 0.000 0.452 330 R N 0.461 120.952 120.500 -0.016 0.000 2.603 330 R HA 0.325 4.665 4.340 -0.000 0.000 0.280 330 R C -1.236 175.077 176.300 0.021 0.000 1.185 330 R CA -0.341 55.761 56.100 0.004 0.000 1.039 330 R CB 1.718 32.023 30.300 0.007 0.000 1.247 330 R HN 0.975 nan 8.270 nan 0.000 0.413 331 E N 3.641 123.859 120.200 0.031 0.000 2.259 331 E HA 0.268 4.618 4.350 -0.000 0.000 0.281 331 E C -0.335 176.310 176.600 0.075 0.000 1.037 331 E CA -0.392 56.040 56.400 0.052 0.000 0.854 331 E CB 1.310 31.036 29.700 0.044 0.000 1.051 331 E HN 0.490 nan 8.360 nan 0.000 0.409 332 C N 2.072 121.447 119.300 0.125 0.000 2.967 332 C HA 0.680 5.140 4.460 -0.000 0.000 0.372 332 C C 1.008 176.075 174.990 0.129 0.000 1.455 332 C CA -0.776 58.327 59.018 0.141 0.000 1.638 332 C CB 1.164 29.048 27.740 0.240 0.000 2.096 332 C HN 0.895 nan 8.230 nan 0.000 0.466 333 G N 0.098 108.944 108.800 0.077 0.000 2.599 333 G HA2 0.476 4.436 3.960 -0.000 0.000 0.264 333 G HA3 0.476 4.436 3.960 -0.000 0.000 0.264 333 G C -0.376 174.555 174.900 0.052 0.000 1.200 333 G CA -0.479 44.640 45.100 0.032 0.000 0.896 333 G HN 0.751 nan 8.290 nan 0.000 0.536 334 R N -0.451 120.061 120.500 0.020 0.000 2.756 334 R HA 0.106 4.446 4.340 -0.000 0.000 0.264 334 R C 0.534 176.831 176.300 -0.005 0.000 1.026 334 R CA -0.008 56.140 56.100 0.081 0.000 1.121 334 R CB 0.532 30.835 30.300 0.005 0.000 0.999 334 R HN 0.437 nan 8.270 nan 0.000 0.449 335 R N 2.531 123.053 120.500 0.036 0.000 2.255 335 R HA 0.040 4.380 4.340 -0.000 0.000 0.326 335 R C -0.621 175.671 176.300 -0.012 0.000 0.986 335 R CA -0.454 55.563 56.100 -0.137 0.000 0.847 335 R CB 0.886 31.077 30.300 -0.183 0.000 1.111 335 R HN 0.541 nan 8.270 nan 0.000 0.452 336 E N 2.264 122.433 120.200 -0.051 0.000 2.465 336 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 336 E C 0.818 177.412 176.600 -0.010 0.000 0.980 336 E CA 1.288 57.679 56.400 -0.015 0.000 0.927 336 E CB 0.831 30.508 29.700 -0.039 0.000 0.934 336 E HN 0.979 nan 8.360 nan 0.000 0.459 337 G N 3.471 112.287 108.800 0.026 0.000 2.201 337 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 337 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 337 G C -0.266 174.661 174.900 0.045 0.000 0.994 337 G CA -0.271 44.842 45.100 0.020 0.000 0.644 337 G HN 0.485 nan 8.290 nan 0.000 0.508 338 D N 2.204 122.650 120.400 0.075 0.000 2.295 338 D HA 0.531 5.171 4.640 -0.000 0.000 0.248 338 D C -2.133 174.200 176.300 0.056 0.000 1.154 338 D CA -0.992 53.043 54.000 0.059 0.000 0.857 338 D CB 1.602 42.437 40.800 0.058 0.000 1.117 338 D HN 0.123 nan 8.370 nan 0.000 0.468 339 P HA 0.194 nan 4.420 nan 0.000 0.277 339 P C 0.161 177.423 177.300 -0.062 0.000 1.240 339 P CA -0.395 62.732 63.100 0.045 0.000 0.798 339 P CB 1.101 32.842 31.700 0.068 0.000 0.979 340 A N 1.736 124.557 122.820 0.000 0.000 1.930 340 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 340 A C 0.332 177.934 177.584 0.031 0.000 1.175 340 A CA 1.626 53.608 52.037 -0.093 0.000 0.627 340 A CB -0.851 18.242 19.000 0.155 0.000 0.815 340 A HN 0.616 nan 8.150 nan 0.000 0.443 341 Y N -1.400 118.884 120.300 -0.028 0.000 2.421 341 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 341 Y C -1.533 174.393 175.900 0.042 0.000 0.996 341 Y CA -1.371 56.733 58.100 0.008 0.000 1.046 341 Y CB 1.418 39.893 38.460 0.025 0.000 1.226 341 Y HN 0.014 nan 8.280 nan 0.000 0.445 342 L N 7.872 128.919 121.223 -0.295 0.000 2.573 342 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 342 L C -1.551 175.240 176.870 -0.131 0.000 0.997 342 L CA -0.659 54.117 54.840 -0.107 0.000 0.890 342 L CB 1.543 43.575 42.059 -0.045 0.000 1.179 342 L HN 0.437 nan 8.230 nan 0.000 0.439 343 V N 1.416 121.196 119.914 -0.224 0.000 2.735 343 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 343 V C 0.128 176.104 176.094 -0.196 0.000 1.061 343 V CA -0.571 61.601 62.300 -0.215 0.000 0.913 343 V CB 2.094 33.681 31.823 -0.392 0.000 1.005 343 V HN 0.691 nan 8.190 nan 0.000 0.428 344 A N 2.980 125.378 122.820 -0.703 0.000 2.306 344 A HA 0.897 5.217 4.320 -0.000 0.000 0.314 344 A C 0.108 177.479 177.584 -0.354 0.000 1.164 344 A CA -0.242 51.251 52.037 -0.906 0.000 0.822 344 A CB 1.140 19.059 19.000 -1.801 0.000 1.130 344 A HN 1.392 nan 8.150 nan 0.000 0.496 345 A N 1.483 124.176 122.820 -0.213 0.000 2.249 345 A HA 0.585 4.905 4.320 -0.000 0.000 0.314 345 A C 0.369 177.928 177.584 -0.041 0.000 1.290 345 A CA -0.352 51.636 52.037 -0.082 0.000 0.893 345 A CB 0.347 19.322 19.000 -0.042 0.000 1.165 345 A HN 0.831 nan 8.150 nan 0.000 0.530 346 S N 1.900 117.611 115.700 0.019 0.000 2.562 346 S HA 0.066 4.536 4.470 -0.000 0.000 0.246 346 S C 0.504 175.185 174.600 0.135 0.000 1.056 346 S CA -0.378 57.890 58.200 0.114 0.000 1.042 346 S CB -0.050 63.311 63.200 0.268 0.000 0.822 346 S HN 0.773 nan 8.310 nan 0.000 0.465 347 D N 2.311 122.763 120.400 0.087 0.000 2.117 347 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 347 D C 1.854 178.218 176.300 0.107 0.000 0.987 347 D CA 1.025 55.073 54.000 0.081 0.000 0.829 347 D CB 0.170 41.002 40.800 0.055 0.000 0.961 347 D HN 0.220 nan 8.370 nan 0.000 0.460 348 K N 0.923 121.408 120.400 0.142 0.000 2.026 348 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 348 K C 2.127 178.855 176.600 0.214 0.000 1.048 348 K CA 0.825 57.240 56.287 0.214 0.000 0.929 348 K CB -0.446 32.211 32.500 0.262 0.000 0.713 348 K HN 0.047 nan 8.250 nan 0.000 0.439 349 A N 1.594 124.516 122.820 0.171 0.000 1.902 349 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 349 A C 2.259 179.845 177.584 0.004 0.000 1.181 349 A CA 1.508 53.465 52.037 -0.134 0.000 0.623 349 A CB -0.393 18.555 19.000 -0.087 0.000 0.818 349 A HN 0.270 nan 8.150 nan 0.000 0.443 350 R N -0.694 119.895 120.500 0.149 0.000 2.066 350 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 350 R C 2.394 178.729 176.300 0.058 0.000 1.131 350 R CA 1.524 57.698 56.100 0.124 0.000 0.955 350 R CB -0.298 30.058 30.300 0.093 0.000 0.851 350 R HN 0.811 nan 8.270 nan 0.000 0.432 351 E N 0.525 120.758 120.200 0.055 0.000 2.028 351 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 351 E C 1.861 178.485 176.600 0.040 0.000 0.984 351 E CA 1.304 57.733 56.400 0.050 0.000 0.800 351 E CB 0.229 29.967 29.700 0.063 0.000 0.758 351 E HN 0.099 nan 8.360 nan 0.000 0.448 352 V N 1.268 121.198 119.914 0.026 0.000 2.407 352 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 352 V C 2.383 178.409 176.094 -0.113 0.000 1.041 352 V CA 1.187 63.487 62.300 -0.000 0.000 1.040 352 V CB -0.276 31.587 31.823 0.067 0.000 0.671 352 V HN 0.317 nan 8.190 nan 0.000 0.455 353 L N 0.161 121.213 121.223 -0.285 0.000 2.375 353 L HA 0.315 4.655 4.340 -0.000 0.000 0.215 353 L C 1.711 178.548 176.870 -0.056 0.000 1.108 353 L CA 0.904 55.581 54.840 -0.271 0.000 0.830 353 L CB -0.411 41.326 42.059 -0.537 0.000 0.959 353 L HN 0.576 nan 8.230 nan 0.000 0.457 354 G N -0.314 108.484 108.800 -0.004 0.000 2.160 354 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 354 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 354 G C -0.242 174.722 174.900 0.105 0.000 1.022 354 G CA -0.171 44.958 45.100 0.048 0.000 0.741 354 G HN 0.331 nan 8.290 nan 0.000 0.508 355 W N 1.508 122.745 121.300 -0.105 0.000 2.308 355 W HA 0.587 5.247 4.660 -0.000 0.000 0.324 355 W C 0.348 176.836 176.519 -0.051 0.000 1.387 355 W CA -0.502 56.792 57.345 -0.085 0.000 1.250 355 W CB 0.469 29.858 29.460 -0.120 0.000 1.257 355 W HN 0.147 nan 8.180 nan 0.000 0.554 356 K N 7.609 127.803 120.400 -0.343 0.000 2.626 356 K HA 0.269 4.589 4.320 -0.000 0.000 0.223 356 K C -2.420 173.819 176.600 -0.602 0.000 0.992 356 K CA -1.655 54.380 56.287 -0.421 0.000 1.024 356 K CB 1.263 33.649 32.500 -0.190 0.000 1.225 356 K HN 0.140 nan 8.250 nan 0.000 0.498 357 P HA 0.058 nan 4.420 nan 0.000 0.268 357 P C -0.042 177.058 177.300 -0.333 0.000 1.204 357 P CA -0.178 62.510 63.100 -0.688 0.000 0.768 357 P CB 0.843 32.051 31.700 -0.819 0.000 0.842 358 K N 1.408 121.686 120.400 -0.205 0.000 2.323 358 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 358 K C -0.054 176.342 176.600 -0.340 0.000 1.043 358 K CA 0.673 56.802 56.287 -0.264 0.000 0.997 358 K CB 0.058 32.375 32.500 -0.305 0.000 0.807 358 K HN 0.457 nan 8.250 nan 0.000 0.497 359 Y N 1.414 121.630 120.300 -0.140 0.000 2.328 359 Y HA 0.053 4.603 4.550 -0.000 0.000 0.337 359 Y C 0.812 176.688 175.900 -0.039 0.000 1.008 359 Y CA -0.744 57.313 58.100 -0.070 0.000 1.129 359 Y CB 1.076 39.525 38.460 -0.017 0.000 1.185 359 Y HN 0.083 nan 8.280 nan 0.000 0.476 360 D N -0.652 119.809 120.400 0.101 0.000 2.531 360 D HA 0.006 4.646 4.640 -0.000 0.000 0.263 360 D C 0.425 176.814 176.300 0.149 0.000 1.057 360 D CA 0.320 54.370 54.000 0.083 0.000 0.909 360 D CB -0.066 40.743 40.800 0.015 0.000 1.236 360 D HN 0.486 nan 8.370 nan 0.000 0.494 361 T N -0.714 113.928 114.554 0.148 0.000 2.909 361 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 361 T C 1.011 175.785 174.700 0.123 0.000 1.002 361 T CA -0.782 61.425 62.100 0.178 0.000 1.074 361 T CB 2.262 71.208 68.868 0.130 0.000 0.984 361 T HN -0.073 nan 8.240 nan 0.000 0.495 362 L N 1.131 122.346 121.223 -0.013 0.000 2.201 362 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 362 L C 2.262 179.059 176.870 -0.122 0.000 1.105 362 L CA 1.651 56.337 54.840 -0.258 0.000 0.775 362 L CB -1.051 40.461 42.059 -0.912 0.000 0.913 362 L HN 0.802 nan 8.230 nan 0.000 0.440 363 E N 0.087 120.266 120.200 -0.036 0.000 2.038 363 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 363 E C 2.278 178.916 176.600 0.062 0.000 1.000 363 E CA 1.766 58.169 56.400 0.005 0.000 0.803 363 E CB -0.592 29.128 29.700 0.035 0.000 0.750 363 E HN 0.588 nan 8.360 nan 0.000 0.448 364 A N 0.379 123.270 122.820 0.118 0.000 1.933 364 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 364 A C 2.264 180.015 177.584 0.278 0.000 1.175 364 A CA 1.244 53.405 52.037 0.207 0.000 0.628 364 A CB -0.640 18.498 19.000 0.229 0.000 0.814 364 A HN 0.202 nan 8.150 nan 0.000 0.444 365 I N -1.481 119.222 120.570 0.220 0.000 2.142 365 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 365 I C 2.634 178.773 176.117 0.037 0.000 1.078 365 I CA 1.902 63.261 61.300 0.097 0.000 1.343 365 I CB -0.298 37.716 38.000 0.025 0.000 1.046 365 I HN 0.387 nan 8.210 nan 0.000 0.405 366 M N 1.153 120.755 119.600 0.004 0.000 2.149 366 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 366 M C 2.038 178.406 176.300 0.113 0.000 1.064 366 M CA 1.880 57.179 55.300 -0.001 0.000 1.102 366 M CB -0.368 32.189 32.600 -0.071 0.000 1.369 366 M HN 0.109 nan 8.290 nan 0.000 0.408 367 E N -0.529 119.756 120.200 0.141 0.000 2.110 367 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 367 E C 1.824 178.561 176.600 0.229 0.000 0.988 367 E CA 2.291 58.816 56.400 0.207 0.000 0.804 367 E CB -0.625 29.181 29.700 0.177 0.000 0.745 367 E HN 0.705 nan 8.360 nan 0.000 0.458 368 T N -2.624 112.051 114.554 0.202 0.000 2.904 368 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 368 T C 2.143 176.970 174.700 0.210 0.000 1.059 368 T CA 1.216 63.441 62.100 0.209 0.000 1.137 368 T CB -0.428 68.584 68.868 0.240 0.000 0.879 368 T HN 0.020 nan 8.240 nan 0.000 0.467 369 S N -0.009 115.794 115.700 0.173 0.000 2.368 369 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 369 S C 1.488 176.292 174.600 0.341 0.000 1.029 369 S CA 0.897 59.218 58.200 0.203 0.000 0.988 369 S CB -0.639 62.626 63.200 0.109 0.000 0.838 369 S HN 0.712 nan 8.310 nan 0.000 0.462 370 W N 2.554 123.905 121.300 0.085 0.000 2.381 370 W HA -0.183 4.477 4.660 0.000 0.000 0.301 370 W C 2.202 178.780 176.519 0.098 0.000 1.205 370 W CA 1.531 58.918 57.345 0.070 0.000 1.285 370 W CB -0.136 29.349 29.460 0.041 0.000 1.133 370 W HN 0.205 nan 8.180 nan 0.000 0.521 371 K N 0.924 121.359 120.400 0.058 0.000 2.032 371 K HA -0.292 4.028 4.320 -0.000 0.000 0.209 371 K C 1.921 178.512 176.600 -0.015 0.000 1.048 371 K CA 2.229 58.480 56.287 -0.059 0.000 0.927 371 K CB -1.587 30.965 32.500 0.088 0.000 0.712 371 K HN 0.208 nan 8.250 nan 0.000 0.441 372 F N 1.153 121.118 119.950 0.025 0.000 2.084 372 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 372 F C 2.349 178.193 175.800 0.074 0.000 1.111 372 F CA 2.081 60.115 58.000 0.058 0.000 1.224 372 F CB -0.852 38.162 39.000 0.023 0.000 0.991 372 F HN 0.209 nan 8.300 nan 0.000 0.471 373 Q N 1.279 120.964 119.800 -0.191 0.000 2.050 373 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 373 Q C 2.382 178.193 176.000 -0.315 0.000 0.980 373 Q CA 2.481 58.154 55.803 -0.217 0.000 0.840 373 Q CB -0.558 28.294 28.738 0.189 0.000 0.898 373 Q HN 0.608 nan 8.270 nan 0.000 0.424 374 R N -0.499 119.607 120.500 -0.657 0.000 2.241 374 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 374 R C 1.186 177.224 176.300 -0.436 0.000 1.101 374 R CA 1.677 57.286 56.100 -0.819 0.000 0.995 374 R CB -0.590 28.751 30.300 -1.597 0.000 0.870 374 R HN 0.348 nan 8.270 nan 0.000 0.463 375 T N -3.377 110.970 114.554 -0.344 0.000 3.069 375 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 375 T C -0.211 174.200 174.700 -0.482 0.000 1.053 375 T CA -0.251 61.660 62.100 -0.315 0.000 0.964 375 T CB 0.020 68.743 68.868 -0.242 0.000 1.005 375 T HN 0.342 nan 8.240 nan 0.000 0.532 376 H N 1.186 120.014 119.070 -0.404 0.000 2.348 376 H HA 0.380 4.936 4.556 -0.000 0.000 0.232 376 H C -2.259 172.930 175.328 -0.232 0.000 1.419 376 H CA -1.943 53.865 56.048 -0.400 0.000 1.416 376 H CB 1.174 30.497 29.762 -0.731 0.000 1.510 376 H HN 0.127 nan 8.280 nan 0.000 0.507 377 P HA -0.123 nan 4.420 nan 0.000 0.219 377 P C 0.394 177.730 177.300 0.059 0.000 1.146 377 P CA 1.159 64.297 63.100 0.064 0.000 0.808 377 P CB 0.397 32.100 31.700 0.004 0.000 0.779 378 N N -1.417 117.198 118.700 -0.143 0.000 2.291 378 N HA 0.187 4.927 4.740 -0.000 0.000 0.244 378 N C 1.025 176.180 175.510 -0.591 0.000 1.216 378 N CA 0.693 53.588 53.050 -0.259 0.000 0.879 378 N CB 0.862 39.263 38.487 -0.142 0.000 1.167 378 N HN 0.065 nan 8.380 nan 0.000 0.515 379 G N 1.684 109.863 108.800 -1.035 0.000 2.550 379 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.277 379 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.277 379 G C 0.349 175.052 174.900 -0.328 0.000 1.190 379 G CA 0.224 44.705 45.100 -1.031 0.000 0.971 379 G HN 0.262 nan 8.290 nan 0.000 0.559 380 Y N 1.687 121.942 120.300 -0.074 0.000 2.519 380 Y HA 0.513 5.063 4.550 -0.000 0.000 0.287 380 Y C 2.459 178.366 175.900 0.012 0.000 1.128 380 Y CA 0.887 59.020 58.100 0.055 0.000 1.282 380 Y CB -0.863 37.638 38.460 0.067 0.000 1.027 380 Y HN 0.824 nan 8.280 nan 0.000 0.551 381 A N 0.000 122.856 122.820 0.059 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.045 52.037 0.014 0.000 0.836 381 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486