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 3khu_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFEIKKICC IGAGYVGGPT CSVIAHMCPE IRVTVVDVNE SRINAWNSPT DATA SEQUENCE LPIYEPGLKE VVESCRGKNL FFSTNIDDAI KEADLVFISV NTPTKTYGMG DATA SEQUENCE KGRAADLKYI EACARRIVQN SNGYKIVTEK STVPVRAAES IRRIFDANTK DATA SEQUENCE PNLNLQVLSN PQFLAEGTAI KDLKNPDRVL IGGDETPEGQ RAVQALCAVY DATA SEQUENCE EHWVPREKIL TTNTWSSELS KLAANAFLAQ RISSINSISA LCEATGADVE DATA SEQUENCE EVATAIGMDQ RIGNKFLKAS VGFGGSCFQK DVLNLVYLCE ALNLPEVARY DATA SEQUENCE WQQVIDMNDY QRRRFASRII DSLFNTVTDK KIAILGFAFK KDTGDTRESS DATA SEQUENCE SIYISKYLMD EGAHLHIYDP KVPREQIVVD LSHPGVSEDD QVSRLVTISK DATA SEQUENCE DPYEACDGAH AVVICTEWDM FKELDYERIH KKMLKPAFIF DGRRVLDGLH DATA SEQUENCE NELQTIGFQI ETIGKKV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.618 174.600 0.030 0.000 1.055 0 S CA 0.000 58.218 58.200 0.029 0.000 1.107 0 S CB 0.000 63.210 63.200 0.016 0.000 0.593 1 M N 0.679 120.305 119.600 0.044 0.000 2.191 1 M HA 0.470 4.948 4.480 -0.003 0.000 0.262 1 M C 0.389 176.725 176.300 0.058 0.000 1.083 1 M CA 0.754 56.077 55.300 0.038 0.000 1.154 1 M CB -0.887 31.733 32.600 0.034 0.000 1.344 1 M HN 0.702 nan 8.290 nan 0.000 0.431 2 F N 2.362 122.289 119.950 -0.038 0.000 2.495 2 F HA 0.381 4.888 4.527 -0.033 0.000 0.365 2 F C 0.355 176.160 175.800 0.008 0.000 1.090 2 F CA -0.276 57.703 58.000 -0.036 0.000 1.235 2 F CB 0.219 39.185 39.000 -0.057 0.000 1.119 2 F HN 0.349 nan 8.300 nan 0.000 0.562 3 E N 6.573 126.232 120.200 -0.902 0.000 2.191 3 E HA 0.351 4.699 4.350 -0.003 0.000 0.263 3 E C -1.048 175.116 176.600 -0.726 0.000 0.881 3 E CA -0.747 55.317 56.400 -0.560 0.000 0.757 3 E CB 1.040 30.552 29.700 -0.313 0.000 1.147 3 E HN 0.617 nan 8.360 nan 0.000 0.414 4 I N 5.205 125.584 120.570 -0.319 0.000 2.379 4 I HA 0.073 4.241 4.170 -0.003 0.000 0.290 4 I C 1.073 177.119 176.117 -0.117 0.000 1.063 4 I CA 0.282 61.495 61.300 -0.146 0.000 1.351 4 I CB 0.675 38.683 38.000 0.012 0.000 1.410 4 I HN 0.493 nan 8.210 nan 0.000 0.505 5 K N 5.307 125.643 120.400 -0.106 0.000 2.425 5 K HA 0.270 4.588 4.320 -0.003 0.000 0.201 5 K C -0.092 176.481 176.600 -0.045 0.000 1.128 5 K CA 0.131 56.373 56.287 -0.075 0.000 1.000 5 K CB 0.747 33.199 32.500 -0.081 0.000 0.961 5 K HN 0.467 nan 8.250 nan 0.000 0.555 6 K N 1.350 121.732 120.400 -0.030 0.000 2.482 6 K HA 0.474 4.792 4.320 -0.003 0.000 0.251 6 K C -1.036 175.551 176.600 -0.022 0.000 0.936 6 K CA -0.431 55.843 56.287 -0.022 0.000 0.791 6 K CB 2.605 35.093 32.500 -0.019 0.000 1.213 6 K HN -0.102 nan 8.250 nan 0.000 0.428 7 I N 1.829 122.386 120.570 -0.022 0.000 2.465 7 I HA 0.287 4.455 4.170 -0.003 0.000 0.291 7 I C -0.633 175.480 176.117 -0.007 0.000 1.014 7 I CA -1.017 60.270 61.300 -0.023 0.000 1.093 7 I CB 1.886 39.895 38.000 0.014 0.000 1.267 7 I HN 0.626 nan 8.210 nan 0.000 0.431 8 C N 6.432 125.728 119.300 -0.008 0.000 2.351 8 C HA 0.666 5.124 4.460 -0.003 0.000 0.326 8 C C -0.167 174.867 174.990 0.073 0.000 1.272 8 C CA -0.591 58.431 59.018 0.008 0.000 1.650 8 C CB 0.415 28.149 27.740 -0.010 0.000 2.257 8 C HN 0.947 nan 8.230 nan 0.000 0.505 9 C N 8.228 127.566 119.300 0.065 0.000 2.293 9 C HA 0.594 5.052 4.460 -0.003 0.000 0.323 9 C C -0.144 174.872 174.990 0.043 0.000 1.240 9 C CA -0.704 58.382 59.018 0.113 0.000 1.497 9 C CB -1.008 26.763 27.740 0.052 0.000 2.171 9 C HN 0.842 nan 8.230 nan 0.000 0.465 10 I N 6.496 127.107 120.570 0.069 0.000 2.308 10 I HA 0.505 4.673 4.170 -0.003 0.000 0.293 10 I C 0.925 177.062 176.117 0.034 0.000 1.078 10 I CA 0.991 62.318 61.300 0.045 0.000 1.292 10 I CB 0.230 38.263 38.000 0.055 0.000 1.423 10 I HN 1.051 nan 8.210 nan 0.000 0.493 11 G N 4.646 113.457 108.800 0.018 0.000 3.393 11 G HA2 0.157 4.115 3.960 -0.003 0.000 0.676 11 G HA3 0.157 4.115 3.960 -0.003 0.000 0.676 11 G C -0.412 174.495 174.900 0.013 0.000 1.224 11 G CA -0.406 44.704 45.100 0.017 0.000 1.109 11 G HN 0.866 nan 8.290 nan 0.000 0.519 12 A N 1.627 124.481 122.820 0.056 0.000 3.264 12 A HA 0.801 5.119 4.320 -0.003 0.000 0.299 12 A C 1.266 179.017 177.584 0.279 0.000 1.272 12 A CA 1.023 53.100 52.037 0.067 0.000 1.030 12 A CB -0.153 18.903 19.000 0.094 0.000 1.102 12 A HN 1.937 nan 8.150 nan 0.000 0.615 13 G N -1.322 107.583 108.800 0.175 0.000 2.782 13 G HA2 0.385 4.343 3.960 -0.003 0.000 0.201 13 G HA3 0.385 4.343 3.960 -0.003 0.000 0.201 13 G C 0.525 175.529 174.900 0.172 0.000 1.374 13 G CA -0.290 44.919 45.100 0.182 0.000 1.039 13 G HN 0.259 nan 8.290 nan 0.000 0.576 14 Y N -0.984 119.395 120.300 0.130 0.000 2.207 14 Y HA -0.118 4.430 4.550 -0.004 0.000 0.287 14 Y C 2.897 178.846 175.900 0.082 0.000 1.156 14 Y CA 1.518 59.683 58.100 0.108 0.000 1.182 14 Y CB -0.134 38.363 38.460 0.060 0.000 0.979 14 Y HN 0.056 nan 8.280 nan 0.000 0.521 15 V N -1.687 118.335 119.914 0.180 0.000 2.436 15 V HA -0.027 4.091 4.120 -0.003 0.000 0.240 15 V C 2.436 178.529 176.094 -0.002 0.000 1.040 15 V CA 1.487 63.830 62.300 0.072 0.000 1.052 15 V CB -1.163 30.675 31.823 0.025 0.000 0.707 15 V HN 0.423 nan 8.190 nan 0.000 0.469 16 G N 0.407 109.195 108.800 -0.020 0.000 2.421 16 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.216 16 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.216 16 G C 1.616 176.418 174.900 -0.163 0.000 1.171 16 G CA 1.054 46.090 45.100 -0.106 0.000 0.775 16 G HN 0.562 nan 8.290 nan 0.000 0.543 17 G N 1.529 110.237 108.800 -0.153 0.000 2.453 17 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.215 17 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.215 17 G C 0.046 174.812 174.900 -0.223 0.000 1.201 17 G CA 1.262 46.099 45.100 -0.439 0.000 0.784 17 G HN 0.403 nan 8.290 nan 0.000 0.545 18 P HA -0.010 nan 4.420 nan 0.000 0.216 18 P C 2.077 179.352 177.300 -0.041 0.000 1.153 18 P CA 1.688 64.805 63.100 0.028 0.000 0.848 18 P CB -0.193 31.555 31.700 0.081 0.000 0.787 19 T N -1.266 113.250 114.554 -0.062 0.000 2.674 19 T HA -0.157 4.191 4.350 -0.003 0.000 0.265 19 T C 1.878 176.497 174.700 -0.135 0.000 1.039 19 T CA 1.413 63.466 62.100 -0.078 0.000 1.150 19 T CB -1.342 67.448 68.868 -0.129 0.000 0.864 19 T HN 0.128 nan 8.240 nan 0.000 0.427 20 C N 1.380 120.562 119.300 -0.197 0.000 2.432 20 C HA 0.025 4.483 4.460 -0.003 0.000 0.280 20 C C 3.210 178.082 174.990 -0.196 0.000 1.353 20 C CA 0.468 59.368 59.018 -0.197 0.000 1.766 20 C CB -1.220 26.386 27.740 -0.222 0.000 1.924 20 C HN 0.533 nan 8.230 nan 0.000 0.509 21 S N 0.716 116.307 115.700 -0.182 0.000 2.368 21 S HA -0.128 4.340 4.470 -0.003 0.000 0.224 21 S C 1.916 176.435 174.600 -0.135 0.000 1.029 21 S CA 1.384 59.504 58.200 -0.134 0.000 0.988 21 S CB -0.276 62.900 63.200 -0.041 0.000 0.838 21 S HN 0.498 nan 8.310 nan 0.000 0.462 22 V N 2.169 121.989 119.914 -0.157 0.000 2.358 22 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 22 V C 2.046 177.901 176.094 -0.397 0.000 1.047 22 V CA 1.344 63.498 62.300 -0.243 0.000 1.035 22 V CB -0.685 31.000 31.823 -0.230 0.000 0.658 22 V HN 0.437 nan 8.190 nan 0.000 0.452 23 I N 0.582 120.961 120.570 -0.318 0.000 2.118 23 I HA -0.319 3.849 4.170 -0.003 0.000 0.241 23 I C 2.715 178.678 176.117 -0.256 0.000 1.070 23 I CA 1.807 62.925 61.300 -0.302 0.000 1.327 23 I CB -0.665 37.277 38.000 -0.097 0.000 1.034 23 I HN 0.313 nan 8.210 nan 0.000 0.405 24 A N 0.005 122.713 122.820 -0.185 0.000 1.908 24 A HA -0.331 3.987 4.320 -0.003 0.000 0.218 24 A C 2.183 179.680 177.584 -0.147 0.000 1.181 24 A CA 2.307 54.251 52.037 -0.156 0.000 0.627 24 A CB -1.123 17.783 19.000 -0.156 0.000 0.818 24 A HN 0.582 nan 8.150 nan 0.000 0.445 25 H N -1.158 117.771 119.070 -0.235 0.000 2.387 25 H HA -0.049 4.505 4.556 -0.003 0.000 0.299 25 H C 1.712 176.904 175.328 -0.227 0.000 1.099 25 H CA 2.130 58.050 56.048 -0.213 0.000 1.315 25 H CB -0.039 29.592 29.762 -0.217 0.000 1.380 25 H HN 0.327 nan 8.280 nan 0.000 0.513 26 M N -0.840 118.548 119.600 -0.354 0.000 2.510 26 M HA 0.124 4.602 4.480 -0.003 0.000 0.256 26 M C 0.232 176.423 176.300 -0.181 0.000 1.132 26 M CA 0.273 55.368 55.300 -0.341 0.000 1.105 26 M CB -0.072 32.165 32.600 -0.605 0.000 1.375 26 M HN 0.269 nan 8.290 nan 0.000 0.477 27 C N 1.620 120.779 119.300 -0.235 0.000 3.003 27 C HA 0.315 4.773 4.460 -0.003 0.000 0.241 27 C C -1.253 173.623 174.990 -0.191 0.000 1.224 27 C CA -1.025 57.822 59.018 -0.285 0.000 1.560 27 C CB -0.108 27.380 27.740 -0.419 0.000 1.768 27 C HN 0.219 nan 8.230 nan 0.000 0.440 28 P HA -0.173 nan 4.420 nan 0.000 0.219 28 P C 1.586 178.845 177.300 -0.068 0.000 1.146 28 P CA 1.467 64.508 63.100 -0.099 0.000 0.808 28 P CB 0.160 31.813 31.700 -0.078 0.000 0.779 29 E N 0.126 120.287 120.200 -0.064 0.000 2.481 29 E HA -0.032 4.316 4.350 -0.003 0.000 0.195 29 E C 0.325 176.894 176.600 -0.052 0.000 1.047 29 E CA 0.208 56.584 56.400 -0.040 0.000 0.867 29 E CB -0.428 29.265 29.700 -0.011 0.000 0.858 29 E HN 0.273 nan 8.360 nan 0.000 0.513 30 I N 2.019 122.539 120.570 -0.083 0.000 2.336 30 I HA 0.278 4.446 4.170 -0.003 0.000 0.292 30 I C 0.526 176.618 176.117 -0.041 0.000 0.991 30 I CA -0.861 60.396 61.300 -0.073 0.000 1.227 30 I CB 1.494 39.429 38.000 -0.109 0.000 1.366 30 I HN -0.158 nan 8.210 nan 0.000 0.466 31 R N 5.874 126.368 120.500 -0.009 0.000 2.267 31 R HA 0.477 4.815 4.340 -0.003 0.000 0.319 31 R C -1.394 174.920 176.300 0.023 0.000 1.067 31 R CA -0.296 55.830 56.100 0.043 0.000 0.936 31 R CB 0.825 31.151 30.300 0.043 0.000 1.006 31 R HN 0.457 nan 8.270 nan 0.000 0.452 32 V N 4.286 124.218 119.914 0.030 0.000 2.378 32 V HA 0.284 4.402 4.120 -0.003 0.000 0.288 32 V C -0.376 175.695 176.094 -0.037 0.000 1.016 32 V CA -0.637 61.644 62.300 -0.032 0.000 0.840 32 V CB 1.921 33.683 31.823 -0.102 0.000 0.994 32 V HN 0.786 nan 8.190 nan 0.000 0.431 33 T N 4.447 118.971 114.554 -0.049 0.000 2.809 33 T HA 0.477 4.825 4.350 -0.003 0.000 0.296 33 T C -0.258 174.354 174.700 -0.147 0.000 1.015 33 T CA -0.380 61.677 62.100 -0.071 0.000 0.954 33 T CB 1.400 70.249 68.868 -0.031 0.000 0.950 33 T HN 0.320 nan 8.240 nan 0.000 0.450 34 V N 4.911 124.641 119.914 -0.307 0.000 2.383 34 V HA 0.593 4.711 4.120 -0.003 0.000 0.275 34 V C 0.448 176.476 176.094 -0.111 0.000 1.036 34 V CA -0.666 61.468 62.300 -0.277 0.000 0.889 34 V CB 0.924 32.419 31.823 -0.548 0.000 0.985 34 V HN 0.779 nan 8.190 nan 0.000 0.459 35 V N 1.238 121.131 119.914 -0.035 0.000 3.046 35 V HA 0.867 4.985 4.120 -0.003 0.000 0.316 35 V C -0.952 175.166 176.094 0.039 0.000 1.104 35 V CA -0.563 61.750 62.300 0.021 0.000 1.006 35 V CB 2.350 34.182 31.823 0.015 0.000 1.058 35 V HN 0.828 nan 8.190 nan 0.000 0.440 36 D N -0.009 120.426 120.400 0.058 0.000 2.706 36 D HA 0.270 4.908 4.640 -0.003 0.000 0.225 36 D C 0.503 176.832 176.300 0.049 0.000 1.241 36 D CA 0.146 54.180 54.000 0.057 0.000 0.784 36 D CB 2.640 43.497 40.800 0.094 0.000 1.521 36 D HN 0.756 nan 8.370 nan 0.000 0.461 37 V N 1.037 120.969 119.914 0.029 0.000 2.626 37 V HA 0.009 4.126 4.120 -0.003 0.000 0.252 37 V C 0.982 177.095 176.094 0.032 0.000 1.067 37 V CA 0.846 63.162 62.300 0.026 0.000 1.081 37 V CB -0.504 31.327 31.823 0.014 0.000 0.686 37 V HN 0.432 nan 8.190 nan 0.000 0.468 38 N N 1.689 120.410 118.700 0.034 0.000 2.402 38 N HA 0.018 4.756 4.740 -0.003 0.000 0.259 38 N C 0.977 176.519 175.510 0.053 0.000 1.167 38 N CA 0.485 53.557 53.050 0.037 0.000 0.949 38 N CB 0.789 39.295 38.487 0.032 0.000 1.212 38 N HN 0.629 nan 8.380 nan 0.000 0.493 39 E N 2.050 122.276 120.200 0.043 0.000 2.077 39 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 39 E C 1.248 177.873 176.600 0.042 0.000 0.989 39 E CA 0.974 57.402 56.400 0.048 0.000 0.800 39 E CB 0.111 29.833 29.700 0.036 0.000 0.746 39 E HN 0.621 nan 8.360 nan 0.000 0.452 40 S N 0.169 115.883 115.700 0.024 0.000 2.370 40 S HA -0.233 4.235 4.470 -0.003 0.000 0.226 40 S C 2.048 176.643 174.600 -0.009 0.000 1.033 40 S CA 1.700 59.902 58.200 0.003 0.000 1.011 40 S CB -0.240 62.955 63.200 -0.008 0.000 0.852 40 S HN 0.263 nan 8.310 nan 0.000 0.457 41 R N 0.089 120.596 120.500 0.013 0.000 2.075 41 R HA 0.017 4.355 4.340 -0.003 0.000 0.232 41 R C 2.158 178.526 176.300 0.113 0.000 1.126 41 R CA 1.542 57.648 56.100 0.010 0.000 0.963 41 R CB -0.306 30.034 30.300 0.066 0.000 0.858 41 R HN 0.391 nan 8.270 nan 0.000 0.435 42 I N 1.905 122.584 120.570 0.183 0.000 2.163 42 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 42 I C 1.611 177.812 176.117 0.141 0.000 1.085 42 I CA 1.385 62.829 61.300 0.241 0.000 1.347 42 I CB -1.382 36.733 38.000 0.191 0.000 1.044 42 I HN 0.268 nan 8.210 nan 0.000 0.408 43 N N 1.352 120.092 118.700 0.067 0.000 2.104 43 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 43 N C 1.926 177.415 175.510 -0.035 0.000 1.024 43 N CA 1.731 54.795 53.050 0.023 0.000 0.853 43 N CB -0.359 38.133 38.487 0.008 0.000 1.008 43 N HN 0.380 nan 8.380 nan 0.000 0.424 44 A N 0.047 122.809 122.820 -0.097 0.000 1.902 44 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 44 A C 2.089 179.489 177.584 -0.307 0.000 1.181 44 A CA 1.073 52.981 52.037 -0.215 0.000 0.623 44 A CB -1.133 17.689 19.000 -0.297 0.000 0.818 44 A HN 0.432 nan 8.150 nan 0.000 0.443 45 W N 0.286 121.383 121.300 -0.338 0.000 2.374 45 W HA -0.085 4.575 4.660 -0.001 0.000 0.288 45 W C 1.494 177.667 176.519 -0.578 0.000 1.218 45 W CA 0.905 57.841 57.345 -0.682 0.000 1.245 45 W CB -0.093 28.590 29.460 -1.294 0.000 1.126 45 W HN 0.281 nan 8.180 nan 0.000 0.545 46 N N 0.074 118.723 118.700 -0.084 0.000 2.370 46 N HA -0.010 4.728 4.740 -0.003 0.000 0.198 46 N C 0.372 175.871 175.510 -0.019 0.000 1.156 46 N CA 0.707 53.756 53.050 -0.000 0.000 0.839 46 N CB -0.037 38.499 38.487 0.081 0.000 0.989 46 N HN 0.048 nan 8.380 nan 0.000 0.468 47 S N -0.344 115.316 115.700 -0.068 0.000 2.766 47 S HA 0.574 5.042 4.470 -0.003 0.000 0.307 47 S C -2.043 172.516 174.600 -0.069 0.000 1.121 47 S CA -1.068 57.094 58.200 -0.063 0.000 0.980 47 S CB 2.097 65.247 63.200 -0.083 0.000 1.159 47 S HN -0.216 nan 8.310 nan 0.000 0.546 48 P HA 0.215 nan 4.420 nan 0.000 0.240 48 P C -0.250 177.008 177.300 -0.070 0.000 1.190 48 P CA 0.536 63.605 63.100 -0.051 0.000 0.781 48 P CB -0.014 31.665 31.700 -0.035 0.000 0.931 49 T N 1.475 115.971 114.554 -0.097 0.000 2.947 49 T HA 0.342 4.690 4.350 -0.003 0.000 0.337 49 T C 0.192 174.772 174.700 -0.200 0.000 1.139 49 T CA -0.500 61.529 62.100 -0.118 0.000 0.992 49 T CB 0.018 68.825 68.868 -0.101 0.000 1.043 49 T HN -0.112 nan 8.240 nan 0.000 0.498 50 L N 4.919 125.999 121.223 -0.238 0.000 2.483 50 L HA 0.183 4.521 4.340 -0.003 0.000 0.276 50 L C -0.656 175.910 176.870 -0.508 0.000 1.213 50 L CA -1.522 53.044 54.840 -0.457 0.000 0.843 50 L CB 0.529 42.325 42.059 -0.438 0.000 1.107 50 L HN 0.344 nan 8.230 nan 0.000 0.487 51 P HA 0.015 nan 4.420 nan 0.000 0.229 51 P C 0.061 177.056 177.300 -0.509 0.000 1.160 51 P CA 0.932 63.678 63.100 -0.589 0.000 0.777 51 P CB 0.460 31.747 31.700 -0.688 0.000 0.814 52 I N 0.179 120.380 120.570 -0.615 0.000 2.378 52 I HA 0.193 4.361 4.170 -0.003 0.000 0.291 52 I C -0.436 175.560 176.117 -0.202 0.000 0.992 52 I CA -1.811 59.231 61.300 -0.429 0.000 1.154 52 I CB 0.869 38.599 38.000 -0.450 0.000 1.315 52 I HN -0.129 nan 8.210 nan 0.000 0.448 53 Y N 6.492 126.707 120.300 -0.143 0.000 2.383 53 Y HA 0.407 4.955 4.550 -0.003 0.000 0.344 53 Y C -0.196 175.706 175.900 0.003 0.000 0.986 53 Y CA 0.078 58.140 58.100 -0.064 0.000 1.175 53 Y CB 0.521 38.964 38.460 -0.028 0.000 1.152 53 Y HN 0.467 nan 8.280 nan 0.000 0.511 54 E N 7.765 127.475 120.200 -0.818 0.000 2.290 54 E HA 0.288 4.636 4.350 -0.003 0.000 0.274 54 E C -2.842 173.310 176.600 -0.746 0.000 0.889 54 E CA -2.249 53.752 56.400 -0.665 0.000 0.760 54 E CB 2.001 31.562 29.700 -0.232 0.000 1.206 54 E HN 0.453 nan 8.360 nan 0.000 0.419 55 P HA 0.052 nan 4.420 nan 0.000 0.264 55 P C 0.835 178.038 177.300 -0.161 0.000 1.193 55 P CA 0.956 63.896 63.100 -0.267 0.000 0.763 55 P CB 0.424 32.065 31.700 -0.097 0.000 0.810 56 G N 2.196 110.932 108.800 -0.107 0.000 2.234 56 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.260 56 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.260 56 G C 0.693 175.533 174.900 -0.099 0.000 0.987 56 G CA 0.363 45.412 45.100 -0.085 0.000 0.625 56 G HN 0.560 nan 8.290 nan 0.000 0.532 57 L N 1.120 122.277 121.223 -0.111 0.000 2.056 57 L HA 0.295 4.633 4.340 -0.003 0.000 0.207 57 L C 2.572 179.421 176.870 -0.034 0.000 1.078 57 L CA 3.088 57.888 54.840 -0.067 0.000 0.749 57 L CB -0.584 41.441 42.059 -0.057 0.000 0.901 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 K N -0.354 120.023 120.400 -0.038 0.000 2.044 58 K HA -0.214 4.104 4.320 -0.003 0.000 0.210 58 K C 1.856 178.443 176.600 -0.022 0.000 1.049 58 K CA 1.913 58.191 56.287 -0.015 0.000 0.927 58 K CB -0.105 32.394 32.500 -0.002 0.000 0.713 58 K HN 0.543 nan 8.250 nan 0.000 0.443 59 E N 0.290 120.464 120.200 -0.044 0.000 2.208 59 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 59 E C 2.154 178.691 176.600 -0.105 0.000 0.988 59 E CA 0.731 57.097 56.400 -0.056 0.000 0.828 59 E CB -0.449 29.219 29.700 -0.052 0.000 0.763 59 E HN 0.139 nan 8.360 nan 0.000 0.478 60 V N 1.708 121.527 119.914 -0.158 0.000 2.307 60 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 60 V C 2.638 178.667 176.094 -0.108 0.000 1.045 60 V CA 1.400 63.540 62.300 -0.266 0.000 1.024 60 V CB -0.465 31.190 31.823 -0.280 0.000 0.651 60 V HN 0.072 nan 8.190 nan 0.000 0.449 61 V N -0.050 119.854 119.914 -0.017 0.000 2.295 61 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 61 V C 2.386 178.505 176.094 0.042 0.000 1.049 61 V CA 2.116 64.457 62.300 0.067 0.000 1.024 61 V CB -0.689 31.227 31.823 0.153 0.000 0.648 61 V HN 0.615 nan 8.190 nan 0.000 0.447 62 E N 0.543 120.752 120.200 0.016 0.000 2.268 62 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 62 E C 2.258 178.862 176.600 0.006 0.000 0.995 62 E CA 1.342 57.748 56.400 0.010 0.000 0.836 62 E CB -0.173 29.528 29.700 0.002 0.000 0.763 62 E HN 0.761 nan 8.360 nan 0.000 0.491 63 S N -0.133 115.574 115.700 0.012 0.000 2.481 63 S HA -0.082 4.386 4.470 -0.003 0.000 0.231 63 S C 1.963 176.585 174.600 0.037 0.000 0.996 63 S CA 0.780 59.006 58.200 0.044 0.000 0.942 63 S CB -0.190 63.078 63.200 0.113 0.000 0.768 63 S HN 0.487 nan 8.310 nan 0.000 0.520 64 C N -0.924 118.379 119.300 0.006 0.000 4.015 64 C HA 0.503 4.961 4.460 -0.003 0.000 0.323 64 C C 0.600 175.503 174.990 -0.145 0.000 1.724 64 C CA -1.019 57.966 59.018 -0.055 0.000 1.828 64 C CB -1.286 26.429 27.740 -0.042 0.000 3.083 64 C HN 0.466 nan 8.230 nan 0.000 0.640 65 R N 1.600 122.041 120.500 -0.098 0.000 2.522 65 R HA 0.433 4.771 4.340 -0.003 0.000 0.284 65 R C 1.521 177.687 176.300 -0.223 0.000 1.032 65 R CA 1.770 57.783 56.100 -0.144 0.000 1.049 65 R CB 0.024 30.351 30.300 0.046 0.000 0.956 65 R HN 1.177 nan 8.270 nan 0.000 0.422 66 G N 3.366 111.877 108.800 -0.481 0.000 2.225 66 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.254 66 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.254 66 G C 0.645 175.383 174.900 -0.269 0.000 0.988 66 G CA 0.659 45.559 45.100 -0.332 0.000 0.625 66 G HN 0.651 nan 8.290 nan 0.000 0.527 67 K N -0.123 120.086 120.400 -0.318 0.000 2.214 67 K HA 0.135 4.453 4.320 -0.003 0.000 0.210 67 K C 1.654 178.204 176.600 -0.083 0.000 1.036 67 K CA 0.935 57.152 56.287 -0.117 0.000 0.958 67 K CB -0.093 32.358 32.500 -0.082 0.000 0.973 67 K HN 0.408 nan 8.250 nan 0.000 0.466 68 N N 0.572 119.155 118.700 -0.195 0.000 2.143 68 N HA 0.059 4.797 4.740 -0.003 0.000 0.229 68 N C -0.632 174.753 175.510 -0.208 0.000 1.294 68 N CA -0.190 52.819 53.050 -0.069 0.000 0.883 68 N CB 0.423 38.890 38.487 -0.033 0.000 1.148 68 N HN 0.038 nan 8.380 nan 0.000 0.511 69 L N 0.658 121.542 121.223 -0.566 0.000 2.356 69 L HA 0.694 5.032 4.340 -0.003 0.000 0.277 69 L C -1.850 174.484 176.870 -0.893 0.000 0.996 69 L CA -0.624 53.893 54.840 -0.539 0.000 0.822 69 L CB 0.991 42.832 42.059 -0.363 0.000 1.256 69 L HN -0.068 nan 8.230 nan 0.000 0.413 70 F N 4.575 124.314 119.950 -0.352 0.000 2.565 70 F HA 0.615 5.140 4.527 -0.003 0.000 0.313 70 F C -0.866 174.631 175.800 -0.504 0.000 1.091 70 F CA -0.386 57.465 58.000 -0.249 0.000 0.915 70 F CB 1.963 40.888 39.000 -0.125 0.000 1.208 70 F HN 0.200 nan 8.300 nan 0.000 0.453 71 F N 1.419 121.439 119.950 0.115 0.000 2.493 71 F HA 0.640 5.167 4.527 -0.001 0.000 0.329 71 F C 0.058 175.908 175.800 0.084 0.000 1.126 71 F CA -0.630 57.395 58.000 0.040 0.000 0.937 71 F CB 2.101 41.118 39.000 0.030 0.000 1.146 71 F HN 0.381 nan 8.300 nan 0.000 0.442 72 S N 0.360 116.178 115.700 0.197 0.000 2.550 72 S HA 0.411 4.879 4.470 -0.003 0.000 0.270 72 S C 0.333 174.990 174.600 0.096 0.000 1.145 72 S CA -0.144 58.134 58.200 0.130 0.000 0.852 72 S CB 1.462 64.708 63.200 0.076 0.000 1.119 72 S HN 0.732 nan 8.310 nan 0.000 0.465 73 T N 0.156 114.757 114.554 0.078 0.000 3.107 73 T HA 0.191 4.539 4.350 -0.003 0.000 0.249 73 T C 0.557 175.280 174.700 0.038 0.000 1.096 73 T CA 0.095 62.231 62.100 0.059 0.000 1.012 73 T CB -0.480 68.421 68.868 0.055 0.000 0.977 73 T HN 0.420 nan 8.240 nan 0.000 0.527 74 N N 1.586 120.303 118.700 0.029 0.000 2.739 74 N HA 0.249 4.987 4.740 -0.003 0.000 0.266 74 N C 0.763 176.277 175.510 0.007 0.000 1.168 74 N CA -0.477 52.581 53.050 0.013 0.000 1.055 74 N CB -0.573 37.914 38.487 0.000 0.000 1.393 74 N HN 0.428 nan 8.380 nan 0.000 0.514 75 I N 0.687 121.265 120.570 0.013 0.000 2.202 75 I HA -0.241 3.927 4.170 -0.003 0.000 0.242 75 I C 1.365 177.484 176.117 0.003 0.000 1.091 75 I CA 0.863 62.170 61.300 0.012 0.000 1.368 75 I CB 0.029 38.041 38.000 0.021 0.000 1.058 75 I HN 0.312 nan 8.210 nan 0.000 0.410 76 D N 0.949 121.350 120.400 0.003 0.000 2.104 76 D HA -0.189 4.449 4.640 -0.003 0.000 0.194 76 D C 1.777 178.069 176.300 -0.014 0.000 0.994 76 D CA 1.388 55.386 54.000 -0.003 0.000 0.830 76 D CB -0.407 40.392 40.800 -0.001 0.000 0.959 76 D HN 0.300 nan 8.370 nan 0.000 0.452 77 D N 0.231 120.620 120.400 -0.018 0.000 2.183 77 D HA -0.022 4.616 4.640 -0.003 0.000 0.203 77 D C 2.007 178.286 176.300 -0.035 0.000 0.969 77 D CA 0.887 54.870 54.000 -0.028 0.000 0.842 77 D CB -0.182 40.597 40.800 -0.034 0.000 0.957 77 D HN 0.113 nan 8.370 nan 0.000 0.484 78 A N 0.866 123.667 122.820 -0.032 0.000 1.902 78 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 78 A C 2.347 179.913 177.584 -0.030 0.000 1.181 78 A CA 0.909 52.925 52.037 -0.035 0.000 0.623 78 A CB -0.705 18.279 19.000 -0.027 0.000 0.818 78 A HN 0.181 nan 8.150 nan 0.000 0.443 79 I N -0.693 119.864 120.570 -0.023 0.000 2.179 79 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 79 I C 2.568 178.662 176.117 -0.037 0.000 1.088 79 I CA 1.816 63.100 61.300 -0.027 0.000 1.357 79 I CB -0.275 37.712 38.000 -0.020 0.000 1.051 79 I HN 0.338 nan 8.210 nan 0.000 0.409 80 K N 0.759 121.139 120.400 -0.034 0.000 2.032 80 K HA -0.198 4.120 4.320 -0.003 0.000 0.209 80 K C 2.040 178.621 176.600 -0.031 0.000 1.048 80 K CA 1.898 58.164 56.287 -0.034 0.000 0.927 80 K CB 0.047 32.529 32.500 -0.030 0.000 0.712 80 K HN 0.161 nan 8.250 nan 0.000 0.441 81 E N -0.458 119.723 120.200 -0.032 0.000 2.435 81 E HA 0.104 4.452 4.350 -0.003 0.000 0.195 81 E C 0.196 176.785 176.600 -0.019 0.000 1.029 81 E CA 0.373 56.756 56.400 -0.028 0.000 0.865 81 E CB 0.428 30.103 29.700 -0.043 0.000 0.833 81 E HN 0.456 nan 8.360 nan 0.000 0.510 82 A N 1.191 123.997 122.820 -0.024 0.000 2.354 82 A HA 0.292 4.610 4.320 -0.003 0.000 0.269 82 A C 0.644 178.229 177.584 0.002 0.000 1.109 82 A CA -0.402 51.623 52.037 -0.020 0.000 0.800 82 A CB 0.399 19.377 19.000 -0.036 0.000 1.045 82 A HN 0.084 nan 8.150 nan 0.000 0.489 83 D N 0.278 120.701 120.400 0.038 0.000 2.183 83 D HA 0.042 4.680 4.640 -0.003 0.000 0.205 83 D C 0.080 176.406 176.300 0.043 0.000 0.962 83 D CA 1.129 55.208 54.000 0.132 0.000 0.849 83 D CB 0.148 41.091 40.800 0.238 0.000 0.978 83 D HN 0.375 nan 8.370 nan 0.000 0.488 84 L N 0.852 122.051 121.223 -0.039 0.000 2.381 84 L HA 0.366 4.704 4.340 -0.003 0.000 0.274 84 L C -1.358 175.389 176.870 -0.204 0.000 0.988 84 L CA -0.631 54.111 54.840 -0.162 0.000 0.824 84 L CB 2.363 44.281 42.059 -0.235 0.000 1.263 84 L HN -0.352 nan 8.230 nan 0.000 0.410 85 V N 5.690 125.481 119.914 -0.206 0.000 2.326 85 V HA 0.385 4.503 4.120 -0.003 0.000 0.281 85 V C -0.385 175.639 176.094 -0.117 0.000 1.015 85 V CA -0.368 61.861 62.300 -0.118 0.000 0.823 85 V CB 0.849 32.642 31.823 -0.050 0.000 1.009 85 V HN 0.519 nan 8.190 nan 0.000 0.436 86 F N 4.779 124.731 119.950 0.003 0.000 2.456 86 F HA 0.419 4.947 4.527 0.001 0.000 0.358 86 F C 0.624 176.431 175.800 0.011 0.000 1.095 86 F CA -0.441 57.565 58.000 0.010 0.000 1.216 86 F CB 0.694 39.695 39.000 0.001 0.000 1.125 86 F HN 0.289 nan 8.300 nan 0.000 0.549 87 I N 2.903 123.613 120.570 0.234 0.000 2.297 87 I HA 0.142 4.310 4.170 -0.003 0.000 0.291 87 I C 0.441 176.627 176.117 0.115 0.000 1.033 87 I CA -0.036 61.347 61.300 0.140 0.000 1.253 87 I CB 1.086 39.146 38.000 0.099 0.000 1.396 87 I HN 0.499 nan 8.210 nan 0.000 0.476 88 S N 6.387 122.133 115.700 0.077 0.000 2.617 88 S HA 0.295 4.763 4.470 -0.003 0.000 0.237 88 S C -0.261 174.357 174.600 0.030 0.000 1.142 88 S CA -0.577 57.643 58.200 0.034 0.000 1.167 88 S CB -0.122 63.073 63.200 -0.008 0.000 1.068 88 S HN 0.437 nan 8.310 nan 0.000 0.470 89 V N 0.511 120.449 119.914 0.040 0.000 2.966 89 V HA 0.684 4.802 4.120 -0.003 0.000 0.317 89 V C 0.184 176.309 176.094 0.052 0.000 1.070 89 V CA -1.141 61.173 62.300 0.025 0.000 1.008 89 V CB 1.096 32.935 31.823 0.026 0.000 1.070 89 V HN 0.406 nan 8.190 nan 0.000 0.457 90 N N 1.534 120.261 118.700 0.046 0.000 2.525 90 N HA 0.380 5.118 4.740 -0.003 0.000 0.271 90 N C -0.035 175.576 175.510 0.169 0.000 1.194 90 N CA 0.440 53.542 53.050 0.087 0.000 0.964 90 N CB 1.043 39.574 38.487 0.073 0.000 1.126 90 N HN 1.111 nan 8.380 nan 0.000 0.452 91 T N 0.919 115.535 114.554 0.104 0.000 3.154 91 T HA 0.442 4.790 4.350 -0.003 0.000 0.381 91 T C -2.701 172.024 174.700 0.041 0.000 1.368 91 T CA -1.788 60.361 62.100 0.082 0.000 1.155 91 T CB 0.955 69.844 68.868 0.035 0.000 1.120 91 T HN 0.330 nan 8.240 nan 0.000 0.570 92 P HA 0.207 nan 4.420 nan 0.000 0.274 92 P C 0.025 177.295 177.300 -0.049 0.000 1.237 92 P CA -0.125 62.981 63.100 0.011 0.000 0.793 92 P CB 0.451 32.174 31.700 0.039 0.000 0.977 93 T N 2.064 116.582 114.554 -0.059 0.000 2.928 93 T HA 0.046 4.394 4.350 -0.003 0.000 0.305 93 T C 0.590 175.203 174.700 -0.145 0.000 1.035 93 T CA -0.023 62.021 62.100 -0.095 0.000 1.145 93 T CB -0.117 68.709 68.868 -0.069 0.000 0.963 93 T HN 0.246 nan 8.240 nan 0.000 0.545 94 K N 2.157 122.445 120.400 -0.187 0.000 2.451 94 K HA 0.059 4.377 4.320 -0.003 0.000 0.280 94 K C 1.515 177.967 176.600 -0.247 0.000 1.020 94 K CA 0.045 56.178 56.287 -0.258 0.000 1.008 94 K CB 0.415 32.777 32.500 -0.229 0.000 0.917 94 K HN 0.774 nan 8.250 nan 0.000 0.478 95 T N -0.651 113.674 114.554 -0.382 0.000 3.022 95 T HA 0.045 4.393 4.350 -0.003 0.000 0.250 95 T C 0.041 174.655 174.700 -0.144 0.000 1.060 95 T CA 0.050 62.000 62.100 -0.249 0.000 1.013 95 T CB -0.120 68.613 68.868 -0.224 0.000 0.982 95 T HN 0.556 nan 8.240 nan 0.000 0.508 96 Y N -1.076 119.208 120.300 -0.026 0.000 2.644 96 Y HA 0.749 5.297 4.550 -0.004 0.000 0.338 96 Y C 0.604 176.489 175.900 -0.026 0.000 1.119 96 Y CA -1.770 56.318 58.100 -0.021 0.000 1.060 96 Y CB 0.852 39.302 38.460 -0.015 0.000 1.294 96 Y HN 0.372 nan 8.280 nan 0.000 0.472 97 G N 0.849 109.803 108.800 0.258 0.000 2.584 97 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.229 97 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.229 97 G C -0.794 174.159 174.900 0.089 0.000 1.320 97 G CA -0.497 44.701 45.100 0.163 0.000 0.891 97 G HN 0.738 nan 8.290 nan 0.000 0.573 98 M N 1.725 121.370 119.600 0.075 0.000 2.227 98 M HA 0.395 4.873 4.480 -0.003 0.000 0.349 98 M C 1.577 177.888 176.300 0.019 0.000 1.443 98 M CA 1.475 56.819 55.300 0.074 0.000 1.110 98 M CB -0.462 32.197 32.600 0.097 0.000 1.773 98 M HN 2.519 nan 8.290 nan 0.000 0.463 99 G N 2.904 111.719 108.800 0.025 0.000 2.136 99 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.242 99 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.242 99 G C 0.251 175.044 174.900 -0.177 0.000 0.989 99 G CA 0.260 45.253 45.100 -0.178 0.000 0.682 99 G HN 0.739 nan 8.290 nan 0.000 0.522 100 K N 0.364 120.727 120.400 -0.062 0.000 2.504 100 K HA 0.315 4.633 4.320 -0.003 0.000 0.278 100 K C 1.678 178.248 176.600 -0.051 0.000 1.025 100 K CA 1.468 57.725 56.287 -0.050 0.000 1.093 100 K CB -0.455 32.051 32.500 0.011 0.000 0.873 100 K HN 1.589 nan 8.250 nan 0.000 0.483 101 G N 3.728 112.486 108.800 -0.069 0.000 2.179 101 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 101 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 101 G C 0.643 175.519 174.900 -0.040 0.000 0.977 101 G CA 0.617 45.693 45.100 -0.039 0.000 0.641 101 G HN 0.764 nan 8.290 nan 0.000 0.533 102 R N -0.823 119.620 120.500 -0.095 0.000 3.246 102 R HA 0.488 4.826 4.340 -0.003 0.000 0.144 102 R C 1.261 177.434 176.300 -0.212 0.000 0.772 102 R CA 0.278 56.328 56.100 -0.084 0.000 1.364 102 R CB -0.044 30.259 30.300 0.005 0.000 1.665 102 R HN 0.704 nan 8.270 nan 0.000 0.520 103 A N 1.918 124.432 122.820 -0.509 0.000 2.407 103 A HA 0.627 4.945 4.320 -0.003 0.000 0.248 103 A C 0.153 177.560 177.584 -0.295 0.000 1.082 103 A CA 0.012 51.648 52.037 -0.667 0.000 0.785 103 A CB 0.321 18.663 19.000 -1.097 0.000 1.020 103 A HN 0.364 nan 8.150 nan 0.000 0.489 104 A N 1.315 124.027 122.820 -0.182 0.000 2.340 104 A HA 0.504 4.822 4.320 -0.003 0.000 0.268 104 A C -0.144 177.372 177.584 -0.113 0.000 1.100 104 A CA -0.329 51.644 52.037 -0.107 0.000 0.803 104 A CB 0.280 19.251 19.000 -0.049 0.000 1.043 104 A HN 0.785 nan 8.150 nan 0.000 0.488 105 D N 2.022 122.356 120.400 -0.111 0.000 2.373 105 D HA 0.326 4.964 4.640 -0.003 0.000 0.227 105 D C 0.334 176.565 176.300 -0.116 0.000 1.091 105 D CA -0.122 53.798 54.000 -0.134 0.000 0.840 105 D CB 0.771 41.457 40.800 -0.191 0.000 1.060 105 D HN 0.405 nan 8.370 nan 0.000 0.502 106 L N 4.107 125.275 121.223 -0.092 0.000 2.645 106 L HA 0.005 4.343 4.340 -0.003 0.000 0.235 106 L C 2.314 179.129 176.870 -0.092 0.000 1.150 106 L CA 0.013 54.815 54.840 -0.064 0.000 0.911 106 L CB -0.095 41.941 42.059 -0.039 0.000 1.077 106 L HN 0.402 nan 8.230 nan 0.000 0.438 107 K N -0.459 119.824 120.400 -0.195 0.000 2.074 107 K HA -0.241 4.077 4.320 -0.003 0.000 0.209 107 K C 1.576 178.083 176.600 -0.155 0.000 1.048 107 K CA 1.739 57.886 56.287 -0.233 0.000 0.926 107 K CB -0.556 31.714 32.500 -0.382 0.000 0.713 107 K HN 0.153 nan 8.250 nan 0.000 0.444 108 Y N 1.486 121.789 120.300 0.004 0.000 2.286 108 Y HA 0.004 4.552 4.550 -0.004 0.000 0.293 108 Y C 2.384 178.291 175.900 0.010 0.000 1.124 108 Y CA 0.053 58.160 58.100 0.012 0.000 1.178 108 Y CB -0.252 38.217 38.460 0.015 0.000 1.010 108 Y HN -0.030 nan 8.280 nan 0.000 0.536 109 I N 0.373 121.025 120.570 0.137 0.000 2.226 109 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 109 I C 2.385 178.522 176.117 0.033 0.000 1.100 109 I CA 1.729 63.069 61.300 0.067 0.000 1.374 109 I CB -1.047 36.967 38.000 0.023 0.000 1.057 109 I HN 0.350 nan 8.210 nan 0.000 0.413 110 E N 1.185 121.394 120.200 0.014 0.000 2.072 110 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 110 E C 2.308 178.927 176.600 0.033 0.000 0.985 110 E CA 1.332 57.731 56.400 -0.001 0.000 0.801 110 E CB 0.058 29.749 29.700 -0.015 0.000 0.750 110 E HN 0.404 nan 8.360 nan 0.000 0.452 111 A N 0.569 123.425 122.820 0.061 0.000 1.902 111 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 111 A C 2.489 180.126 177.584 0.088 0.000 1.181 111 A CA 1.460 53.546 52.037 0.082 0.000 0.623 111 A CB -0.990 18.083 19.000 0.122 0.000 0.818 111 A HN 0.545 nan 8.150 nan 0.000 0.443 112 C N -1.072 118.286 119.300 0.096 0.000 2.429 112 C HA 0.031 4.489 4.460 -0.003 0.000 0.277 112 C C 3.333 178.391 174.990 0.112 0.000 1.262 112 C CA 0.808 59.882 59.018 0.094 0.000 1.733 112 C CB -1.381 26.413 27.740 0.090 0.000 2.010 112 C HN 0.708 nan 8.230 nan 0.000 0.483 113 A N 0.578 123.456 122.820 0.096 0.000 1.902 113 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 113 A C 2.227 179.955 177.584 0.240 0.000 1.181 113 A CA 1.560 53.691 52.037 0.157 0.000 0.623 113 A CB -0.519 18.433 19.000 -0.080 0.000 0.818 113 A HN 0.680 nan 8.150 nan 0.000 0.443 114 R N -1.253 119.326 120.500 0.131 0.000 2.075 114 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 114 R C 2.471 178.828 176.300 0.095 0.000 1.126 114 R CA 1.505 57.674 56.100 0.114 0.000 0.963 114 R CB -0.254 30.089 30.300 0.072 0.000 0.858 114 R HN 0.522 nan 8.270 nan 0.000 0.435 115 R N 1.285 121.835 120.500 0.084 0.000 2.096 115 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 115 R C 1.970 178.299 176.300 0.049 0.000 1.127 115 R CA 1.304 57.440 56.100 0.060 0.000 0.968 115 R CB -0.351 29.983 30.300 0.057 0.000 0.861 115 R HN 0.165 nan 8.270 nan 0.000 0.440 116 I N -0.323 120.294 120.570 0.078 0.000 2.179 116 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 116 I C 2.284 178.369 176.117 -0.053 0.000 1.088 116 I CA 1.401 62.718 61.300 0.029 0.000 1.357 116 I CB -0.363 37.687 38.000 0.082 0.000 1.051 116 I HN 0.159 nan 8.210 nan 0.000 0.409 117 V N 0.112 120.011 119.914 -0.025 0.000 2.427 117 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 117 V C 2.319 178.379 176.094 -0.058 0.000 1.051 117 V CA 1.958 64.191 62.300 -0.111 0.000 1.048 117 V CB -0.263 31.543 31.823 -0.028 0.000 0.666 117 V HN 0.475 nan 8.190 nan 0.000 0.456 118 Q N 0.118 119.912 119.800 -0.010 0.000 2.135 118 Q HA -0.151 4.187 4.340 -0.003 0.000 0.204 118 Q C 1.513 177.500 176.000 -0.021 0.000 0.981 118 Q CA 1.982 57.781 55.803 -0.007 0.000 0.856 118 Q CB -0.044 28.701 28.738 0.011 0.000 0.902 118 Q HN 0.680 nan 8.270 nan 0.000 0.425 119 N N -0.282 118.401 118.700 -0.028 0.000 2.251 119 N HA 0.115 4.853 4.740 -0.003 0.000 0.217 119 N C -0.961 174.518 175.510 -0.051 0.000 1.124 119 N CA 0.068 53.100 53.050 -0.031 0.000 0.843 119 N CB 1.135 39.610 38.487 -0.020 0.000 1.024 119 N HN -0.056 nan 8.380 nan 0.000 0.501 120 S N 0.318 115.973 115.700 -0.075 0.000 2.536 120 S HA 0.496 4.964 4.470 -0.003 0.000 0.298 120 S C -0.453 174.093 174.600 -0.089 0.000 1.083 120 S CA -0.763 57.378 58.200 -0.099 0.000 0.995 120 S CB 2.161 65.263 63.200 -0.164 0.000 1.058 120 S HN 0.144 nan 8.310 nan 0.000 0.488 121 N N 0.259 118.914 118.700 -0.075 0.000 2.416 121 N HA 0.637 5.375 4.740 -0.003 0.000 0.276 121 N C 0.285 175.767 175.510 -0.047 0.000 1.261 121 N CA 0.106 53.121 53.050 -0.058 0.000 0.790 121 N CB 2.075 40.541 38.487 -0.036 0.000 1.554 121 N HN 0.879 nan 8.380 nan 0.000 0.481 122 G N 0.653 109.434 108.800 -0.031 0.000 2.539 122 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.256 122 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.256 122 G C -0.899 174.006 174.900 0.008 0.000 1.233 122 G CA 0.070 45.174 45.100 0.007 0.000 0.936 122 G HN 0.596 nan 8.290 nan 0.000 0.571 123 Y N 2.575 122.815 120.300 -0.101 0.000 2.330 123 Y HA 0.694 5.255 4.550 0.018 0.000 0.336 123 Y C 0.378 176.183 175.900 -0.158 0.000 1.036 123 Y CA -0.299 57.706 58.100 -0.160 0.000 1.125 123 Y CB 0.972 39.302 38.460 -0.216 0.000 1.194 123 Y HN 0.614 nan 8.280 nan 0.000 0.469 124 K N 6.624 126.586 120.400 -0.729 0.000 2.532 124 K HA 0.495 4.813 4.320 -0.003 0.000 0.265 124 K C -1.738 174.422 176.600 -0.733 0.000 0.948 124 K CA -0.890 55.046 56.287 -0.584 0.000 0.842 124 K CB 2.574 34.889 32.500 -0.308 0.000 1.392 124 K HN 0.589 nan 8.250 nan 0.000 0.436 125 I N 2.064 122.354 120.570 -0.467 0.000 2.339 125 I HA 0.253 4.421 4.170 -0.003 0.000 0.290 125 I C -0.626 175.368 176.117 -0.205 0.000 0.994 125 I CA -1.049 60.060 61.300 -0.318 0.000 1.191 125 I CB 1.643 39.526 38.000 -0.195 0.000 1.343 125 I HN 0.132 nan 8.210 nan 0.000 0.458 126 V N 5.375 125.217 119.914 -0.120 0.000 2.384 126 V HA 0.413 4.531 4.120 -0.003 0.000 0.287 126 V C -0.031 176.051 176.094 -0.019 0.000 1.020 126 V CA -0.315 61.967 62.300 -0.031 0.000 0.850 126 V CB 1.641 33.549 31.823 0.143 0.000 0.987 126 V HN 0.720 nan 8.190 nan 0.000 0.436 127 T N 4.411 118.945 114.554 -0.033 0.000 2.809 127 T HA 0.358 4.706 4.350 -0.003 0.000 0.284 127 T C -0.325 174.470 174.700 0.158 0.000 0.992 127 T CA -0.588 61.534 62.100 0.037 0.000 0.957 127 T CB 1.080 69.934 68.868 -0.024 0.000 0.942 127 T HN 0.718 nan 8.240 nan 0.000 0.439 128 E N 2.372 122.634 120.200 0.103 0.000 2.299 128 E HA 0.147 4.495 4.350 -0.003 0.000 0.272 128 E C 0.831 177.507 176.600 0.127 0.000 1.043 128 E CA -0.205 56.250 56.400 0.092 0.000 0.895 128 E CB 1.176 30.890 29.700 0.023 0.000 1.011 128 E HN 0.573 nan 8.360 nan 0.000 0.432 129 K N 1.831 122.301 120.400 0.115 0.000 2.424 129 K HA 0.127 4.445 4.320 -0.003 0.000 0.198 129 K C 0.408 176.988 176.600 -0.033 0.000 1.190 129 K CA 0.106 56.420 56.287 0.045 0.000 0.935 129 K CB 0.681 33.155 32.500 -0.044 0.000 1.087 129 K HN 0.258 nan 8.250 nan 0.000 0.524 130 S N 0.630 116.321 115.700 -0.015 0.000 2.681 130 S HA 0.215 4.683 4.470 -0.003 0.000 0.270 130 S C -0.471 174.107 174.600 -0.038 0.000 1.209 130 S CA -0.594 57.589 58.200 -0.029 0.000 0.988 130 S CB 1.549 64.750 63.200 0.002 0.000 1.006 130 S HN 0.199 nan 8.310 nan 0.000 0.558 131 T N 2.215 116.742 114.554 -0.045 0.000 2.814 131 T HA 0.445 4.793 4.350 -0.003 0.000 0.297 131 T C -0.018 174.669 174.700 -0.021 0.000 0.956 131 T CA -0.396 61.674 62.100 -0.051 0.000 1.123 131 T CB 0.056 68.892 68.868 -0.054 0.000 0.902 131 T HN 0.498 nan 8.240 nan 0.000 0.528 132 V N 1.993 121.895 119.914 -0.020 0.000 3.001 132 V HA 0.826 4.944 4.120 -0.003 0.000 0.314 132 V C -2.656 173.439 176.094 0.001 0.000 1.099 132 V CA -2.828 59.469 62.300 -0.006 0.000 0.989 132 V CB 1.725 33.542 31.823 -0.010 0.000 1.040 132 V HN 0.583 nan 8.190 nan 0.000 0.434 133 P HA 0.272 nan 4.420 nan 0.000 0.274 133 P C -0.167 177.160 177.300 0.045 0.000 1.237 133 P CA -0.158 62.962 63.100 0.035 0.000 0.793 133 P CB 1.116 32.844 31.700 0.047 0.000 0.977 134 V N 3.801 123.756 119.914 0.070 0.000 2.673 134 V HA -0.019 4.099 4.120 -0.003 0.000 0.303 134 V C 1.612 177.779 176.094 0.122 0.000 1.046 134 V CA 0.571 62.935 62.300 0.107 0.000 1.126 134 V CB -0.702 31.201 31.823 0.134 0.000 0.934 134 V HN 0.731 nan 8.190 nan 0.000 0.487 135 R N 1.128 121.709 120.500 0.135 0.000 3.408 135 R HA -0.208 4.130 4.340 -0.003 0.000 0.494 135 R C 1.486 177.798 176.300 0.020 0.000 0.800 135 R CA 0.819 56.991 56.100 0.120 0.000 1.331 135 R CB -2.123 28.266 30.300 0.148 0.000 2.035 135 R HN 0.855 nan 8.270 nan 0.000 0.464 136 A N 1.157 123.973 122.820 -0.006 0.000 1.892 136 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 136 A C 2.351 179.879 177.584 -0.093 0.000 1.188 136 A CA 2.305 54.318 52.037 -0.040 0.000 0.631 136 A CB -0.623 18.357 19.000 -0.033 0.000 0.822 136 A HN 0.559 nan 8.150 nan 0.000 0.447 137 A N -0.592 122.149 122.820 -0.131 0.000 1.940 137 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 137 A C 2.030 179.492 177.584 -0.202 0.000 1.176 137 A CA 1.915 53.839 52.037 -0.188 0.000 0.631 137 A CB -0.581 18.273 19.000 -0.243 0.000 0.814 137 A HN 0.712 nan 8.150 nan 0.000 0.446 138 E N -0.134 119.965 120.200 -0.168 0.000 2.110 138 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 138 E C 2.064 178.606 176.600 -0.095 0.000 0.988 138 E CA 1.354 57.692 56.400 -0.104 0.000 0.804 138 E CB -0.074 29.634 29.700 0.013 0.000 0.745 138 E HN 0.579 nan 8.360 nan 0.000 0.458 139 S N 0.387 116.030 115.700 -0.095 0.000 2.368 139 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 139 S C 1.942 176.428 174.600 -0.190 0.000 1.029 139 S CA 0.941 59.081 58.200 -0.100 0.000 0.988 139 S CB -0.176 62.981 63.200 -0.070 0.000 0.838 139 S HN 0.281 nan 8.310 nan 0.000 0.462 140 I N 1.301 121.709 120.570 -0.271 0.000 2.127 140 I HA -0.236 3.932 4.170 -0.003 0.000 0.241 140 I C 2.679 178.384 176.117 -0.686 0.000 1.075 140 I CA 1.380 62.365 61.300 -0.525 0.000 1.334 140 I CB -0.296 37.398 38.000 -0.511 0.000 1.040 140 I HN 0.169 nan 8.210 nan 0.000 0.405 141 R N 1.252 121.509 120.500 -0.405 0.000 2.105 141 R HA -0.175 4.163 4.340 -0.003 0.000 0.239 141 R C 2.287 178.517 176.300 -0.116 0.000 1.135 141 R CA 1.637 57.604 56.100 -0.222 0.000 0.967 141 R CB -0.314 29.914 30.300 -0.119 0.000 0.861 141 R HN 0.219 nan 8.270 nan 0.000 0.442 142 R N -0.480 119.951 120.500 -0.114 0.000 2.075 142 R HA 0.018 4.356 4.340 -0.003 0.000 0.232 142 R C 2.295 178.580 176.300 -0.025 0.000 1.126 142 R CA 1.738 57.811 56.100 -0.044 0.000 0.963 142 R CB -0.312 29.968 30.300 -0.034 0.000 0.858 142 R HN 0.254 nan 8.270 nan 0.000 0.435 143 I N 0.041 120.562 120.570 -0.081 0.000 2.226 143 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 143 I C 1.691 177.898 176.117 0.149 0.000 1.100 143 I CA 1.139 62.434 61.300 -0.009 0.000 1.374 143 I CB -0.226 37.736 38.000 -0.064 0.000 1.057 143 I HN 0.064 nan 8.210 nan 0.000 0.413 144 F N 1.086 121.024 119.950 -0.020 0.000 2.102 144 F HA -0.225 4.302 4.527 0.001 0.000 0.298 144 F C 2.406 178.194 175.800 -0.021 0.000 1.105 144 F CA 1.157 59.141 58.000 -0.027 0.000 1.239 144 F CB -1.351 37.623 39.000 -0.042 0.000 0.991 144 F HN 0.134 nan 8.300 nan 0.000 0.474 145 D N -0.076 120.432 120.400 0.180 0.000 2.178 145 D HA -0.108 4.530 4.640 -0.003 0.000 0.201 145 D C 2.222 178.563 176.300 0.067 0.000 0.980 145 D CA 1.349 55.406 54.000 0.094 0.000 0.842 145 D CB -0.393 40.444 40.800 0.062 0.000 0.948 145 D HN 0.231 nan 8.370 nan 0.000 0.472 146 A N -0.016 122.845 122.820 0.068 0.000 2.169 146 A HA -0.002 4.316 4.320 -0.003 0.000 0.212 146 A C 1.111 178.724 177.584 0.049 0.000 1.153 146 A CA 0.407 52.473 52.037 0.048 0.000 0.756 146 A CB 0.138 19.161 19.000 0.039 0.000 0.813 146 A HN 0.073 nan 8.150 nan 0.000 0.471 147 N N 0.230 118.970 118.700 0.066 0.000 2.599 147 N HA 0.077 4.815 4.740 -0.003 0.000 0.309 147 N C -0.551 174.975 175.510 0.028 0.000 1.743 147 N CA 0.055 53.135 53.050 0.050 0.000 0.918 147 N CB 0.810 39.339 38.487 0.070 0.000 1.339 147 N HN 0.195 nan 8.380 nan 0.000 0.493 148 T N 0.597 115.163 114.554 0.021 0.000 2.868 148 T HA 0.295 4.643 4.350 -0.003 0.000 0.292 148 T C -0.071 174.622 174.700 -0.011 0.000 1.028 148 T CA 0.333 62.433 62.100 0.000 0.000 1.059 148 T CB 0.906 69.779 68.868 0.008 0.000 0.991 148 T HN 0.129 nan 8.240 nan 0.000 0.531 149 K N 3.020 123.405 120.400 -0.026 0.000 2.435 149 K HA 0.485 4.803 4.320 -0.003 0.000 0.251 149 K C -2.745 173.841 176.600 -0.022 0.000 0.954 149 K CA -2.074 54.199 56.287 -0.024 0.000 0.820 149 K CB 1.654 34.133 32.500 -0.034 0.000 1.292 149 K HN 0.332 nan 8.250 nan 0.000 0.436 150 P HA 0.028 nan 4.420 nan 0.000 0.264 150 P C -0.561 176.729 177.300 -0.017 0.000 1.193 150 P CA 0.319 63.411 63.100 -0.013 0.000 0.763 150 P CB 0.284 31.978 31.700 -0.010 0.000 0.810 151 N N -0.978 117.714 118.700 -0.014 0.000 2.863 151 N HA -0.193 4.545 4.740 -0.003 0.000 0.245 151 N C -0.203 175.295 175.510 -0.020 0.000 1.001 151 N CA 0.603 53.646 53.050 -0.012 0.000 0.901 151 N CB -1.376 37.106 38.487 -0.009 0.000 1.124 151 N HN 0.304 nan 8.380 nan 0.000 0.582 152 L N 1.913 123.113 121.223 -0.039 0.000 2.315 152 L HA 0.421 4.759 4.340 -0.003 0.000 0.283 152 L C 0.147 176.972 176.870 -0.076 0.000 1.089 152 L CA -0.060 54.736 54.840 -0.073 0.000 0.833 152 L CB 0.610 42.609 42.059 -0.100 0.000 1.170 152 L HN 0.084 nan 8.230 nan 0.000 0.442 153 N N 5.600 124.249 118.700 -0.085 0.000 2.617 153 N HA 0.349 5.087 4.740 -0.003 0.000 0.263 153 N C -1.741 173.634 175.510 -0.225 0.000 1.074 153 N CA -0.313 52.694 53.050 -0.072 0.000 0.841 153 N CB 0.476 39.003 38.487 0.067 0.000 1.221 153 N HN 0.597 nan 8.380 nan 0.000 0.529 154 L N 2.040 123.109 121.223 -0.256 0.000 2.295 154 L HA 0.496 4.834 4.340 -0.003 0.000 0.285 154 L C 0.045 176.806 176.870 -0.182 0.000 1.035 154 L CA -0.790 53.842 54.840 -0.347 0.000 0.806 154 L CB 1.532 43.239 42.059 -0.587 0.000 1.214 154 L HN 0.241 nan 8.230 nan 0.000 0.426 155 Q N 3.021 122.678 119.800 -0.238 0.000 2.312 155 Q HA 0.509 4.847 4.340 -0.003 0.000 0.263 155 Q C -0.852 175.120 176.000 -0.047 0.000 0.995 155 Q CA -0.625 55.105 55.803 -0.122 0.000 0.853 155 Q CB 3.025 31.662 28.738 -0.168 0.000 1.300 155 Q HN 0.326 nan 8.270 nan 0.000 0.448 156 V N 4.167 124.076 119.914 -0.007 0.000 2.417 156 V HA 0.533 4.651 4.120 -0.003 0.000 0.291 156 V C 0.005 176.067 176.094 -0.053 0.000 1.024 156 V CA -0.516 61.777 62.300 -0.012 0.000 0.861 156 V CB 1.368 33.167 31.823 -0.039 0.000 0.985 156 V HN 0.568 nan 8.190 nan 0.000 0.436 157 L N 2.989 124.187 121.223 -0.041 0.000 2.309 157 L HA 0.703 5.041 4.340 -0.003 0.000 0.261 157 L C -0.109 176.751 176.870 -0.017 0.000 1.021 157 L CA -0.538 54.283 54.840 -0.032 0.000 0.823 157 L CB 2.422 44.480 42.059 -0.002 0.000 1.366 157 L HN 0.642 nan 8.230 nan 0.000 0.423 158 S N 1.106 116.798 115.700 -0.013 0.000 2.454 158 S HA 0.390 4.858 4.470 -0.003 0.000 0.306 158 S C -0.725 173.904 174.600 0.048 0.000 1.100 158 S CA -0.586 57.616 58.200 0.004 0.000 1.087 158 S CB 0.823 64.002 63.200 -0.035 0.000 1.019 158 S HN 0.741 nan 8.310 nan 0.000 0.480 159 N N 4.965 123.714 118.700 0.083 0.000 2.725 159 N HA 0.333 5.071 4.740 -0.003 0.000 0.248 159 N C -3.038 172.492 175.510 0.034 0.000 1.402 159 N CA -1.534 51.581 53.050 0.110 0.000 0.766 159 N CB 1.061 39.709 38.487 0.269 0.000 1.223 159 N HN 0.351 nan 8.380 nan 0.000 0.515 160 P HA 0.058 nan 4.420 nan 0.000 0.272 160 P C -0.965 176.101 177.300 -0.391 0.000 1.230 160 P CA 0.023 62.981 63.100 -0.237 0.000 0.788 160 P CB 0.666 32.165 31.700 -0.336 0.000 0.949 161 Q N 0.510 120.030 119.800 -0.466 0.000 2.222 161 Q HA 0.574 4.912 4.340 -0.003 0.000 0.252 161 Q C -1.382 174.222 176.000 -0.660 0.000 0.926 161 Q CA 0.075 55.660 55.803 -0.363 0.000 0.899 161 Q CB 0.556 29.194 28.738 -0.167 0.000 1.250 161 Q HN 0.265 nan 8.270 nan 0.000 0.441 162 F N 1.904 121.869 119.950 0.024 0.000 2.577 162 F HA 0.375 4.900 4.527 -0.004 0.000 0.342 162 F C -1.035 174.788 175.800 0.038 0.000 1.479 162 F CA -0.583 57.430 58.000 0.022 0.000 1.110 162 F CB 0.482 39.483 39.000 0.002 0.000 1.306 162 F HN 0.378 nan 8.300 nan 0.000 0.554 163 L N 1.636 122.936 121.223 0.128 0.000 2.289 163 L HA 0.810 5.148 4.340 -0.003 0.000 0.285 163 L C 0.330 177.262 176.870 0.104 0.000 1.049 163 L CA -0.918 53.991 54.840 0.116 0.000 0.804 163 L CB 1.389 43.505 42.059 0.095 0.000 1.195 163 L HN 0.318 nan 8.230 nan 0.000 0.428 164 A N 2.444 125.329 122.820 0.108 0.000 2.324 164 A HA 0.368 4.686 4.320 -0.003 0.000 0.330 164 A C -0.114 177.529 177.584 0.099 0.000 1.165 164 A CA -0.585 51.513 52.037 0.102 0.000 0.813 164 A CB 0.958 20.029 19.000 0.118 0.000 1.197 164 A HN 0.693 nan 8.150 nan 0.000 0.484 165 E N 0.546 120.817 120.200 0.118 0.000 2.558 165 E HA 0.238 4.586 4.350 -0.003 0.000 0.255 165 E C 1.306 177.949 176.600 0.072 0.000 0.968 165 E CA 1.791 58.269 56.400 0.130 0.000 0.939 165 E CB 0.437 30.266 29.700 0.215 0.000 0.921 165 E HN 1.462 nan 8.360 nan 0.000 0.477 166 G N 3.284 112.121 108.800 0.062 0.000 2.217 166 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.246 166 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.246 166 G C 0.685 175.592 174.900 0.011 0.000 0.990 166 G CA 0.695 45.809 45.100 0.024 0.000 0.627 166 G HN 0.651 nan 8.290 nan 0.000 0.522 167 T N -2.763 111.809 114.554 0.031 0.000 3.288 167 T HA 0.712 5.060 4.350 -0.003 0.000 0.293 167 T C 1.894 176.620 174.700 0.044 0.000 1.008 167 T CA 1.197 63.316 62.100 0.033 0.000 0.929 167 T CB 0.729 69.626 68.868 0.048 0.000 1.152 167 T HN 1.347 nan 8.240 nan 0.000 0.517 168 A N 2.381 125.224 122.820 0.040 0.000 1.892 168 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 168 A C 2.164 179.778 177.584 0.049 0.000 1.188 168 A CA 1.338 53.410 52.037 0.057 0.000 0.631 168 A CB -0.626 18.410 19.000 0.060 0.000 0.822 168 A HN 0.502 nan 8.150 nan 0.000 0.447 169 I N -0.148 120.430 120.570 0.014 0.000 2.252 169 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 169 I C 2.247 178.384 176.117 0.034 0.000 1.102 169 I CA 1.605 62.907 61.300 0.004 0.000 1.385 169 I CB -1.243 36.732 38.000 -0.041 0.000 1.064 169 I HN 0.381 nan 8.210 nan 0.000 0.414 170 K N 0.524 120.946 120.400 0.038 0.000 2.097 170 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 170 K C 1.612 178.266 176.600 0.091 0.000 1.049 170 K CA 1.290 57.613 56.287 0.060 0.000 0.933 170 K CB -0.116 32.413 32.500 0.048 0.000 0.717 170 K HN 0.301 nan 8.250 nan 0.000 0.442 171 D N 0.895 121.351 120.400 0.093 0.000 2.178 171 D HA -0.106 4.532 4.640 -0.003 0.000 0.202 171 D C 1.856 178.257 176.300 0.168 0.000 0.974 171 D CA 0.985 55.056 54.000 0.119 0.000 0.841 171 D CB 0.047 40.919 40.800 0.121 0.000 0.953 171 D HN 0.164 nan 8.370 nan 0.000 0.478 172 L N 0.168 121.497 121.223 0.177 0.000 2.202 172 L HA 0.008 4.346 4.340 -0.003 0.000 0.205 172 L C 2.290 179.401 176.870 0.401 0.000 1.083 172 L CA 0.728 55.729 54.840 0.269 0.000 0.790 172 L CB 0.052 42.219 42.059 0.179 0.000 0.942 172 L HN -0.152 nan 8.230 nan 0.000 0.452 173 K N -0.281 120.274 120.400 0.257 0.000 2.186 173 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 173 K C 0.487 177.308 176.600 0.368 0.000 1.052 173 K CA 0.645 57.108 56.287 0.294 0.000 0.965 173 K CB 0.092 32.662 32.500 0.117 0.000 0.746 173 K HN 0.056 nan 8.250 nan 0.000 0.457 174 N N 0.834 119.677 118.700 0.238 0.000 2.703 174 N HA 0.127 4.864 4.740 -0.003 0.000 0.283 174 N C -2.905 172.674 175.510 0.116 0.000 1.851 174 N CA -1.897 51.252 53.050 0.165 0.000 0.826 174 N CB 0.765 39.321 38.487 0.116 0.000 1.239 174 N HN -0.128 nan 8.380 nan 0.000 0.495 175 P HA 0.263 nan 4.420 nan 0.000 0.278 175 P C 0.015 177.308 177.300 -0.011 0.000 1.238 175 P CA -0.119 63.019 63.100 0.063 0.000 0.794 175 P CB 1.496 33.242 31.700 0.078 0.000 0.955 176 D N 1.090 121.459 120.400 -0.052 0.000 2.149 176 D HA -0.111 4.527 4.640 -0.003 0.000 0.198 176 D C 1.065 177.283 176.300 -0.137 0.000 0.990 176 D CA 1.753 55.694 54.000 -0.099 0.000 0.839 176 D CB 0.167 40.883 40.800 -0.140 0.000 0.948 176 D HN 0.467 nan 8.370 nan 0.000 0.460 177 R N -0.964 119.427 120.500 -0.180 0.000 2.716 177 R HA 0.472 4.810 4.340 -0.003 0.000 0.271 177 R C -1.754 174.449 176.300 -0.162 0.000 1.028 177 R CA -0.787 55.203 56.100 -0.184 0.000 0.883 177 R CB 0.690 30.862 30.300 -0.213 0.000 1.250 177 R HN -0.169 nan 8.270 nan 0.000 0.465 178 V N 1.834 121.637 119.914 -0.186 0.000 2.513 178 V HA 0.517 4.635 4.120 -0.003 0.000 0.299 178 V C -0.773 175.222 176.094 -0.166 0.000 1.035 178 V CA -0.927 61.227 62.300 -0.244 0.000 0.889 178 V CB 1.565 33.051 31.823 -0.562 0.000 0.988 178 V HN 0.631 nan 8.190 nan 0.000 0.440 179 L N 6.935 128.129 121.223 -0.049 0.000 2.343 179 L HA 0.693 5.031 4.340 -0.003 0.000 0.278 179 L C -0.845 176.027 176.870 0.004 0.000 0.996 179 L CA 0.151 55.003 54.840 0.021 0.000 0.831 179 L CB 1.222 43.393 42.059 0.187 0.000 1.232 179 L HN 0.553 nan 8.230 nan 0.000 0.413 180 I N 4.575 125.140 120.570 -0.008 0.000 2.447 180 I HA 0.619 4.787 4.170 -0.003 0.000 0.287 180 I C 0.233 176.360 176.117 0.016 0.000 1.023 180 I CA -0.570 60.741 61.300 0.018 0.000 1.083 180 I CB 2.093 40.109 38.000 0.026 0.000 1.245 180 I HN 0.730 nan 8.210 nan 0.000 0.434 181 G N 3.418 112.226 108.800 0.013 0.000 2.461 181 G HA2 0.796 4.754 3.960 -0.003 0.000 0.323 181 G HA3 0.796 4.754 3.960 -0.003 0.000 0.323 181 G C -0.659 174.225 174.900 -0.027 0.000 1.229 181 G CA -0.688 44.408 45.100 -0.006 0.000 0.941 181 G HN 0.831 nan 8.290 nan 0.000 0.477 182 G N 0.501 109.281 108.800 -0.032 0.000 2.682 182 G HA2 0.522 4.480 3.960 -0.003 0.000 0.290 182 G HA3 0.522 4.480 3.960 -0.003 0.000 0.290 182 G C -1.399 173.471 174.900 -0.050 0.000 1.425 182 G CA -0.781 44.289 45.100 -0.050 0.000 0.807 182 G HN 0.470 nan 8.290 nan 0.000 0.482 183 D N -0.002 120.363 120.400 -0.057 0.000 2.400 183 D HA 0.406 5.044 4.640 -0.003 0.000 0.238 183 D C 1.407 177.715 176.300 0.013 0.000 1.157 183 D CA 0.645 54.629 54.000 -0.028 0.000 0.889 183 D CB 0.951 41.735 40.800 -0.026 0.000 1.199 183 D HN 0.672 nan 8.370 nan 0.000 0.436 184 E N 0.161 120.384 120.200 0.039 0.000 2.463 184 E HA 0.063 4.411 4.350 -0.003 0.000 0.191 184 E C 0.901 177.521 176.600 0.033 0.000 1.083 184 E CA 0.130 56.555 56.400 0.042 0.000 0.872 184 E CB -0.815 28.920 29.700 0.059 0.000 0.966 184 E HN 0.500 nan 8.360 nan 0.000 0.491 185 T N -3.456 111.115 114.554 0.028 0.000 2.847 185 T HA 0.373 4.721 4.350 -0.003 0.000 0.279 185 T C -1.708 173.004 174.700 0.020 0.000 0.984 185 T CA -1.125 60.990 62.100 0.024 0.000 0.988 185 T CB 1.642 70.524 68.868 0.023 0.000 1.040 185 T HN -0.115 nan 8.240 nan 0.000 0.528 186 P HA -0.044 nan 4.420 nan 0.000 0.217 186 P C 1.628 178.937 177.300 0.015 0.000 1.150 186 P CA 0.810 63.919 63.100 0.014 0.000 0.832 186 P CB 0.101 31.806 31.700 0.009 0.000 0.787 187 E N -0.485 119.726 120.200 0.018 0.000 2.051 187 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 187 E C 2.297 178.918 176.600 0.035 0.000 0.991 187 E CA 1.596 58.014 56.400 0.029 0.000 0.799 187 E CB -1.191 28.531 29.700 0.037 0.000 0.748 187 E HN 0.223 nan 8.360 nan 0.000 0.449 188 G N 1.401 110.214 108.800 0.022 0.000 2.446 188 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.217 188 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.217 188 G C 1.541 176.455 174.900 0.024 0.000 1.168 188 G CA 0.574 45.683 45.100 0.014 0.000 0.771 188 G HN 0.167 nan 8.290 nan 0.000 0.551 189 Q N 0.130 119.945 119.800 0.026 0.000 2.172 189 Q HA 0.043 4.381 4.340 -0.003 0.000 0.200 189 Q C 2.752 178.777 176.000 0.041 0.000 0.964 189 Q CA 0.647 56.468 55.803 0.030 0.000 0.855 189 Q CB -0.256 28.497 28.738 0.025 0.000 0.918 189 Q HN 0.510 nan 8.270 nan 0.000 0.444 190 R N 0.143 120.669 120.500 0.043 0.000 2.075 190 R HA -0.035 4.303 4.340 -0.003 0.000 0.232 190 R C 2.207 178.564 176.300 0.096 0.000 1.126 190 R CA 1.150 57.285 56.100 0.059 0.000 0.963 190 R CB -0.317 30.000 30.300 0.027 0.000 0.858 190 R HN 0.182 nan 8.270 nan 0.000 0.435 191 A N 0.803 123.676 122.820 0.088 0.000 1.898 191 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 191 A C 2.381 180.018 177.584 0.088 0.000 1.181 191 A CA 1.215 53.309 52.037 0.095 0.000 0.620 191 A CB -0.529 18.494 19.000 0.039 0.000 0.819 191 A HN 0.094 nan 8.150 nan 0.000 0.442 192 V N 0.098 120.051 119.914 0.064 0.000 2.287 192 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 192 V C 2.799 178.943 176.094 0.083 0.000 1.053 192 V CA 2.521 64.860 62.300 0.064 0.000 1.027 192 V CB -0.815 31.033 31.823 0.042 0.000 0.646 192 V HN 0.763 nan 8.190 nan 0.000 0.447 193 Q N 0.616 120.465 119.800 0.081 0.000 2.096 193 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 193 Q C 2.088 178.156 176.000 0.114 0.000 0.982 193 Q CA 2.364 58.217 55.803 0.083 0.000 0.850 193 Q CB -0.640 28.139 28.738 0.069 0.000 0.901 193 Q HN 0.586 nan 8.270 nan 0.000 0.422 194 A N 0.097 123.010 122.820 0.155 0.000 1.908 194 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 194 A C 2.012 179.696 177.584 0.166 0.000 1.181 194 A CA 1.606 53.765 52.037 0.203 0.000 0.627 194 A CB -0.823 18.403 19.000 0.376 0.000 0.818 194 A HN 0.489 nan 8.150 nan 0.000 0.445 195 L N -0.527 120.790 121.223 0.157 0.000 2.109 195 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 195 L C 2.424 179.441 176.870 0.245 0.000 1.086 195 L CA 1.717 56.663 54.840 0.177 0.000 0.760 195 L CB -0.797 41.371 42.059 0.181 0.000 0.910 195 L HN 0.470 nan 8.230 nan 0.000 0.437 196 C N -0.270 119.143 119.300 0.189 0.000 2.413 196 C HA -0.190 4.268 4.460 -0.003 0.000 0.276 196 C C 2.995 178.078 174.990 0.155 0.000 1.236 196 C CA 0.801 59.918 59.018 0.165 0.000 1.735 196 C CB -1.673 26.116 27.740 0.081 0.000 2.031 196 C HN 0.703 nan 8.230 nan 0.000 0.474 197 A N 0.219 123.115 122.820 0.127 0.000 1.986 197 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 197 A C 2.248 179.961 177.584 0.215 0.000 1.171 197 A CA 2.271 54.376 52.037 0.113 0.000 0.640 197 A CB -0.663 18.392 19.000 0.091 0.000 0.811 197 A HN 0.416 nan 8.150 nan 0.000 0.451 198 V N -1.727 118.311 119.914 0.207 0.000 2.270 198 V HA -0.283 3.835 4.120 -0.003 0.000 0.245 198 V C 2.306 178.524 176.094 0.207 0.000 1.043 198 V CA 2.022 64.443 62.300 0.201 0.000 1.014 198 V CB -1.136 30.698 31.823 0.019 0.000 0.645 198 V HN 0.673 nan 8.190 nan 0.000 0.447 199 Y N 0.541 120.864 120.300 0.039 0.000 2.333 199 Y HA -0.174 4.374 4.550 -0.004 0.000 0.290 199 Y C 2.527 178.193 175.900 -0.390 0.000 1.144 199 Y CA 1.425 59.288 58.100 -0.396 0.000 1.228 199 Y CB -0.262 37.974 38.460 -0.372 0.000 0.985 199 Y HN 0.344 nan 8.280 nan 0.000 0.542 200 E N -0.944 119.272 120.200 0.027 0.000 2.401 200 E HA -0.201 4.147 4.350 -0.003 0.000 0.199 200 E C 1.286 177.889 176.600 0.004 0.000 1.023 200 E CA 0.704 57.086 56.400 -0.030 0.000 0.859 200 E CB -0.170 29.509 29.700 -0.034 0.000 0.780 200 E HN 0.663 nan 8.360 nan 0.000 0.523 201 H N -1.252 117.882 119.070 0.107 0.000 2.489 201 H HA -0.152 4.401 4.556 -0.006 0.000 0.293 201 H C 1.266 176.800 175.328 0.344 0.000 1.066 201 H CA 1.809 57.994 56.048 0.229 0.000 1.305 201 H CB -0.033 29.913 29.762 0.306 0.000 1.386 201 H HN 0.504 nan 8.280 nan 0.000 0.551 202 W N -2.409 118.988 121.300 0.162 0.000 1.526 202 W HA 0.430 5.087 4.660 -0.006 0.000 0.218 202 W C -1.505 175.081 176.519 0.111 0.000 0.797 202 W CA -0.175 57.241 57.345 0.118 0.000 0.997 202 W CB 0.421 29.951 29.460 0.118 0.000 0.926 202 W HN -0.304 nan 8.180 nan 0.000 0.483 203 V N 3.670 123.342 119.914 -0.404 0.000 2.448 203 V HA 0.463 4.581 4.120 -0.003 0.000 0.295 203 V C -1.988 174.008 176.094 -0.163 0.000 1.025 203 V CA -2.160 59.933 62.300 -0.345 0.000 0.859 203 V CB 1.431 32.939 31.823 -0.525 0.000 0.988 203 V HN -0.262 nan 8.190 nan 0.000 0.431 204 P HA 0.124 nan 4.420 nan 0.000 0.265 204 P C 0.609 177.865 177.300 -0.075 0.000 1.193 204 P CA -0.209 62.854 63.100 -0.061 0.000 0.765 204 P CB 0.667 32.342 31.700 -0.041 0.000 0.823 205 R N 4.216 124.682 120.500 -0.057 0.000 2.103 205 R HA -0.209 4.129 4.340 -0.003 0.000 0.242 205 R C 1.766 178.032 176.300 -0.057 0.000 1.142 205 R CA 2.016 58.083 56.100 -0.054 0.000 0.960 205 R CB -0.794 29.483 30.300 -0.038 0.000 0.858 205 R HN 0.562 nan 8.270 nan 0.000 0.439 206 E N 0.251 120.420 120.200 -0.052 0.000 2.482 206 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 206 E C 0.738 177.298 176.600 -0.067 0.000 1.047 206 E CA 0.907 57.276 56.400 -0.051 0.000 0.869 206 E CB -0.052 29.623 29.700 -0.041 0.000 0.836 206 E HN 0.353 nan 8.360 nan 0.000 0.520 207 K N 0.570 120.922 120.400 -0.081 0.000 2.444 207 K HA 0.265 4.583 4.320 -0.003 0.000 0.193 207 K C 0.298 176.820 176.600 -0.130 0.000 1.024 207 K CA 0.002 56.228 56.287 -0.101 0.000 1.077 207 K CB 0.335 32.775 32.500 -0.100 0.000 0.833 207 K HN 0.146 nan 8.250 nan 0.000 0.517 208 I N 2.273 122.770 120.570 -0.121 0.000 2.307 208 I HA 0.136 4.304 4.170 -0.003 0.000 0.289 208 I C -0.812 175.247 176.117 -0.096 0.000 1.021 208 I CA -0.914 60.303 61.300 -0.138 0.000 1.224 208 I CB 0.968 38.892 38.000 -0.126 0.000 1.376 208 I HN -0.103 nan 8.210 nan 0.000 0.470 209 L N 7.678 128.844 121.223 -0.096 0.000 2.296 209 L HA 0.554 4.892 4.340 -0.003 0.000 0.286 209 L C 0.194 177.039 176.870 -0.042 0.000 1.023 209 L CA 0.148 54.949 54.840 -0.065 0.000 0.812 209 L CB 1.651 43.667 42.059 -0.071 0.000 1.223 209 L HN 0.659 nan 8.230 nan 0.000 0.421 210 T N 0.920 115.459 114.554 -0.025 0.000 2.823 210 T HA 0.848 5.196 4.350 -0.003 0.000 0.279 210 T C -0.045 174.656 174.700 0.002 0.000 0.998 210 T CA -0.038 62.057 62.100 -0.007 0.000 0.994 210 T CB 1.506 70.374 68.868 0.000 0.000 0.960 210 T HN 0.817 nan 8.240 nan 0.000 0.448 211 T N -0.045 114.516 114.554 0.012 0.000 2.716 211 T HA 0.612 4.960 4.350 -0.003 0.000 0.286 211 T C -0.322 174.399 174.700 0.035 0.000 1.052 211 T CA -0.980 61.136 62.100 0.025 0.000 1.024 211 T CB 0.956 69.842 68.868 0.030 0.000 1.349 211 T HN 0.836 nan 8.240 nan 0.000 0.525 212 N N -0.350 118.388 118.700 0.064 0.000 2.408 212 N HA 0.267 5.005 4.740 -0.003 0.000 0.260 212 N C 1.022 176.553 175.510 0.035 0.000 1.242 212 N CA 0.013 53.109 53.050 0.076 0.000 0.959 212 N CB -0.125 38.469 38.487 0.179 0.000 1.201 212 N HN 0.614 nan 8.380 nan 0.000 0.511 213 T N -0.833 113.668 114.554 -0.088 0.000 2.788 213 T HA -0.093 4.255 4.350 -0.003 0.000 0.268 213 T C 1.109 175.723 174.700 -0.144 0.000 1.044 213 T CA 0.977 62.956 62.100 -0.202 0.000 1.139 213 T CB -0.308 68.298 68.868 -0.436 0.000 0.867 213 T HN 0.479 nan 8.240 nan 0.000 0.454 214 W N 1.620 122.921 121.300 0.003 0.000 2.355 214 W HA -0.036 4.623 4.660 -0.002 0.000 0.309 214 W C 2.808 179.328 176.519 0.001 0.000 1.206 214 W CA 0.583 57.928 57.345 0.000 0.000 1.284 214 W CB -1.177 28.283 29.460 -0.000 0.000 1.145 214 W HN 0.255 nan 8.180 nan 0.000 0.502 215 S N 0.189 116.037 115.700 0.246 0.000 2.383 215 S HA -0.204 4.264 4.470 -0.003 0.000 0.229 215 S C 2.021 176.673 174.600 0.087 0.000 1.030 215 S CA 1.775 60.056 58.200 0.135 0.000 1.002 215 S CB -0.535 62.725 63.200 0.101 0.000 0.829 215 S HN 0.216 nan 8.310 nan 0.000 0.467 216 S N 1.006 116.748 115.700 0.070 0.000 2.357 216 S HA -0.089 4.379 4.470 -0.003 0.000 0.221 216 S C 1.828 176.454 174.600 0.043 0.000 1.031 216 S CA 1.035 59.264 58.200 0.049 0.000 0.982 216 S CB -0.291 62.923 63.200 0.024 0.000 0.853 216 S HN 0.539 nan 8.310 nan 0.000 0.458 217 E N 0.300 120.519 120.200 0.032 0.000 2.077 217 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 217 E C 2.011 178.634 176.600 0.039 0.000 0.989 217 E CA 1.289 57.703 56.400 0.023 0.000 0.800 217 E CB -0.235 29.479 29.700 0.023 0.000 0.746 217 E HN 0.382 nan 8.360 nan 0.000 0.452 218 L N 0.609 121.872 121.223 0.065 0.000 2.156 218 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 218 L C 2.056 178.942 176.870 0.027 0.000 1.095 218 L CA 1.539 56.408 54.840 0.048 0.000 0.770 218 L CB -0.254 41.845 42.059 0.067 0.000 0.914 218 L HN -0.106 nan 8.230 nan 0.000 0.439 219 S N -0.263 115.462 115.700 0.042 0.000 2.382 219 S HA -0.208 4.260 4.470 -0.003 0.000 0.228 219 S C 1.907 176.558 174.600 0.086 0.000 1.027 219 S CA 1.492 59.718 58.200 0.043 0.000 0.991 219 S CB -0.270 62.967 63.200 0.062 0.000 0.823 219 S HN 0.412 nan 8.310 nan 0.000 0.469 220 K N 1.945 122.401 120.400 0.093 0.000 2.002 220 K HA 0.052 4.370 4.320 -0.003 0.000 0.209 220 K C 1.830 178.458 176.600 0.046 0.000 1.048 220 K CA 1.341 57.681 56.287 0.088 0.000 0.930 220 K CB -0.734 31.720 32.500 -0.077 0.000 0.714 220 K HN 0.310 nan 8.250 nan 0.000 0.438 221 L N 0.105 121.327 121.223 -0.002 0.000 2.046 221 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 221 L C 2.542 179.359 176.870 -0.090 0.000 1.077 221 L CA 1.400 56.215 54.840 -0.041 0.000 0.747 221 L CB -0.762 41.264 42.059 -0.056 0.000 0.896 221 L HN 0.311 nan 8.230 nan 0.000 0.432 222 A N 0.062 122.834 122.820 -0.081 0.000 1.898 222 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 222 A C 2.563 180.158 177.584 0.018 0.000 1.181 222 A CA 1.610 53.594 52.037 -0.087 0.000 0.620 222 A CB -0.655 18.328 19.000 -0.027 0.000 0.819 222 A HN 0.395 nan 8.150 nan 0.000 0.442 223 A N 0.401 123.216 122.820 -0.008 0.000 1.883 223 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 223 A C 1.948 179.533 177.584 0.002 0.000 1.186 223 A CA 2.031 54.057 52.037 -0.017 0.000 0.624 223 A CB -0.687 18.339 19.000 0.043 0.000 0.822 223 A HN 0.527 nan 8.150 nan 0.000 0.444 224 N N 0.261 118.962 118.700 0.001 0.000 2.120 224 N HA -0.075 4.663 4.740 -0.003 0.000 0.188 224 N C 1.850 177.159 175.510 -0.334 0.000 1.024 224 N CA 1.557 54.548 53.050 -0.098 0.000 0.852 224 N CB -0.601 37.938 38.487 0.088 0.000 1.003 224 N HN 0.464 nan 8.380 nan 0.000 0.424 225 A N 0.039 122.719 122.820 -0.232 0.000 1.940 225 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 225 A C 1.988 179.514 177.584 -0.097 0.000 1.176 225 A CA 1.028 52.884 52.037 -0.302 0.000 0.631 225 A CB -0.849 17.713 19.000 -0.730 0.000 0.814 225 A HN 0.192 nan 8.150 nan 0.000 0.446 226 F N -0.180 119.682 119.950 -0.146 0.000 2.146 226 F HA -0.067 4.459 4.527 -0.003 0.000 0.298 226 F C 2.128 177.865 175.800 -0.104 0.000 1.096 226 F CA 1.268 59.272 58.000 0.006 0.000 1.275 226 F CB -0.460 38.542 39.000 0.003 0.000 1.008 226 F HN 0.095 nan 8.300 nan 0.000 0.480 227 L N -0.754 120.416 121.223 -0.088 0.000 2.017 227 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 227 L C 2.690 179.386 176.870 -0.290 0.000 1.073 227 L CA 1.271 55.982 54.840 -0.215 0.000 0.745 227 L CB -1.027 40.802 42.059 -0.384 0.000 0.894 227 L HN 0.110 nan 8.230 nan 0.000 0.432 228 A N -0.710 121.662 122.820 -0.747 0.000 1.972 228 A HA -0.279 4.039 4.320 -0.003 0.000 0.219 228 A C 2.252 179.684 177.584 -0.253 0.000 1.169 228 A CA 1.792 53.331 52.037 -0.830 0.000 0.635 228 A CB -0.554 17.753 19.000 -1.155 0.000 0.810 228 A HN 0.518 nan 8.150 nan 0.000 0.446 229 Q N -0.467 119.268 119.800 -0.107 0.000 2.119 229 Q HA -0.166 4.172 4.340 -0.003 0.000 0.201 229 Q C 2.200 178.206 176.000 0.011 0.000 0.972 229 Q CA 1.378 57.174 55.803 -0.012 0.000 0.847 229 Q CB -0.078 28.654 28.738 -0.010 0.000 0.903 229 Q HN 0.684 nan 8.270 nan 0.000 0.433 230 R N -0.137 120.390 120.500 0.045 0.000 2.096 230 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 230 R C 2.248 178.615 176.300 0.111 0.000 1.127 230 R CA 1.513 57.671 56.100 0.097 0.000 0.968 230 R CB -0.195 30.206 30.300 0.167 0.000 0.861 230 R HN 0.345 nan 8.270 nan 0.000 0.440 231 I N -0.123 120.528 120.570 0.135 0.000 2.233 231 I HA -0.220 3.947 4.170 -0.003 0.000 0.243 231 I C 2.152 178.368 176.117 0.166 0.000 1.093 231 I CA 1.119 62.513 61.300 0.158 0.000 1.380 231 I CB -0.213 37.928 38.000 0.235 0.000 1.067 231 I HN 0.047 nan 8.210 nan 0.000 0.413 232 S N 0.247 116.066 115.700 0.197 0.000 2.399 232 S HA -0.152 4.316 4.470 -0.003 0.000 0.231 232 S C 2.225 176.872 174.600 0.078 0.000 1.022 232 S CA 1.506 59.804 58.200 0.164 0.000 0.983 232 S CB -0.144 63.164 63.200 0.180 0.000 0.803 232 S HN 0.368 nan 8.310 nan 0.000 0.480 233 S N 1.229 116.957 115.700 0.048 0.000 2.355 233 S HA -0.010 4.458 4.470 -0.003 0.000 0.222 233 S C 1.802 176.423 174.600 0.034 0.000 1.031 233 S CA 0.871 59.082 58.200 0.019 0.000 0.993 233 S CB -0.303 62.897 63.200 0.000 0.000 0.859 233 S HN 0.384 nan 8.310 nan 0.000 0.453 234 I N 2.722 123.321 120.570 0.048 0.000 2.394 234 I HA -0.096 4.072 4.170 -0.003 0.000 0.251 234 I C 1.628 177.770 176.117 0.042 0.000 1.136 234 I CA 1.035 62.361 61.300 0.042 0.000 1.425 234 I CB -0.401 37.624 38.000 0.043 0.000 1.079 234 I HN 0.116 nan 8.210 nan 0.000 0.425 235 N N 0.144 118.875 118.700 0.052 0.000 2.166 235 N HA -0.169 4.569 4.740 -0.003 0.000 0.186 235 N C 2.136 177.684 175.510 0.064 0.000 1.019 235 N CA 1.563 54.640 53.050 0.046 0.000 0.856 235 N CB -0.511 38.005 38.487 0.048 0.000 0.993 235 N HN 0.546 nan 8.380 nan 0.000 0.426 236 S N 0.795 116.538 115.700 0.072 0.000 2.368 236 S HA -0.065 4.403 4.470 -0.003 0.000 0.225 236 S C 1.935 176.574 174.600 0.065 0.000 1.030 236 S CA 0.616 58.866 58.200 0.082 0.000 0.999 236 S CB -0.332 62.893 63.200 0.041 0.000 0.844 236 S HN 0.074 nan 8.310 nan 0.000 0.459 237 I N 3.469 124.065 120.570 0.043 0.000 2.286 237 I HA -0.124 4.044 4.170 -0.003 0.000 0.248 237 I C 3.006 179.147 176.117 0.040 0.000 1.115 237 I CA 1.588 62.909 61.300 0.035 0.000 1.392 237 I CB -1.982 36.034 38.000 0.026 0.000 1.065 237 I HN 0.643 nan 8.210 nan 0.000 0.418 238 S N 1.494 117.218 115.700 0.040 0.000 2.383 238 S HA -0.147 4.321 4.470 -0.003 0.000 0.229 238 S C 2.232 176.861 174.600 0.048 0.000 1.030 238 S CA 1.143 59.365 58.200 0.037 0.000 1.002 238 S CB -0.544 62.671 63.200 0.025 0.000 0.829 238 S HN 0.400 nan 8.310 nan 0.000 0.467 239 A N 1.418 124.278 122.820 0.067 0.000 1.930 239 A HA 0.172 4.490 4.320 -0.003 0.000 0.217 239 A C 2.208 179.838 177.584 0.076 0.000 1.175 239 A CA 1.305 53.395 52.037 0.088 0.000 0.627 239 A CB -0.780 18.328 19.000 0.179 0.000 0.815 239 A HN 0.488 nan 8.150 nan 0.000 0.443 240 L N -0.279 120.982 121.223 0.063 0.000 2.093 240 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 240 L C 2.521 179.414 176.870 0.038 0.000 1.085 240 L CA 1.517 56.384 54.840 0.045 0.000 0.755 240 L CB -1.044 41.035 42.059 0.034 0.000 0.904 240 L HN 0.508 nan 8.230 nan 0.000 0.435 241 C N -0.471 118.851 119.300 0.037 0.000 2.429 241 C HA -0.158 4.300 4.460 -0.003 0.000 0.277 241 C C 2.544 177.557 174.990 0.038 0.000 1.262 241 C CA 0.794 59.832 59.018 0.033 0.000 1.733 241 C CB -0.810 26.948 27.740 0.030 0.000 2.010 241 C HN 0.549 nan 8.230 nan 0.000 0.483 242 E N 0.816 121.044 120.200 0.046 0.000 2.204 242 E HA -0.123 4.224 4.350 -0.003 0.000 0.195 242 E C 2.174 178.802 176.600 0.047 0.000 0.990 242 E CA 1.247 57.678 56.400 0.051 0.000 0.821 242 E CB -0.178 29.557 29.700 0.058 0.000 0.750 242 E HN 0.698 nan 8.360 nan 0.000 0.477 243 A N 0.654 123.500 122.820 0.044 0.000 2.072 243 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 243 A C 2.194 179.797 177.584 0.032 0.000 1.156 243 A CA 1.484 53.545 52.037 0.039 0.000 0.701 243 A CB -0.203 18.821 19.000 0.040 0.000 0.816 243 A HN 0.341 nan 8.150 nan 0.000 0.458 244 T N -6.477 108.094 114.554 0.030 0.000 2.964 244 T HA 0.448 4.796 4.350 -0.003 0.000 0.249 244 T C 1.435 176.149 174.700 0.023 0.000 1.000 244 T CA 1.129 63.243 62.100 0.024 0.000 0.992 244 T CB 0.495 69.376 68.868 0.021 0.000 1.087 244 T HN 1.525 nan 8.240 nan 0.000 0.489 245 G N 1.583 110.399 108.800 0.026 0.000 2.201 245 G HA2 0.055 4.013 3.960 -0.003 0.000 0.212 245 G HA3 0.055 4.013 3.960 -0.003 0.000 0.212 245 G C 0.403 175.314 174.900 0.019 0.000 0.994 245 G CA -0.077 45.037 45.100 0.023 0.000 0.644 245 G HN 1.104 nan 8.290 nan 0.000 0.508 246 A N -0.095 122.736 122.820 0.018 0.000 2.429 246 A HA 0.542 4.860 4.320 -0.003 0.000 0.242 246 A C 0.120 177.712 177.584 0.014 0.000 1.088 246 A CA 1.091 53.137 52.037 0.015 0.000 0.784 246 A CB 0.332 19.341 19.000 0.015 0.000 1.038 246 A HN 0.766 nan 8.150 nan 0.000 0.501 247 D N 0.028 120.433 120.400 0.009 0.000 2.391 247 D HA 0.351 4.988 4.640 -0.003 0.000 0.245 247 D C 0.551 176.855 176.300 0.005 0.000 1.069 247 D CA -0.419 53.583 54.000 0.004 0.000 0.831 247 D CB 1.721 42.515 40.800 -0.009 0.000 1.204 247 D HN 0.180 nan 8.370 nan 0.000 0.503 248 V N 4.075 123.994 119.914 0.009 0.000 2.490 248 V HA -0.128 3.990 4.120 -0.003 0.000 0.250 248 V C 1.615 177.713 176.094 0.006 0.000 1.061 248 V CA 1.705 64.012 62.300 0.011 0.000 1.064 248 V CB -0.309 31.523 31.823 0.015 0.000 0.670 248 V HN 0.608 nan 8.190 nan 0.000 0.461 249 E N -0.142 120.057 120.200 -0.002 0.000 2.107 249 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 249 E C 2.128 178.728 176.600 -0.001 0.000 0.982 249 E CA 1.291 57.689 56.400 -0.004 0.000 0.809 249 E CB -0.103 29.588 29.700 -0.014 0.000 0.756 249 E HN 0.751 nan 8.360 nan 0.000 0.459 250 E N 0.437 120.635 120.200 -0.003 0.000 2.051 250 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 250 E C 2.249 178.853 176.600 0.006 0.000 0.991 250 E CA 1.216 57.617 56.400 0.000 0.000 0.799 250 E CB 0.013 29.713 29.700 -0.001 0.000 0.748 250 E HN 0.031 nan 8.360 nan 0.000 0.449 251 V N 1.465 121.384 119.914 0.008 0.000 2.343 251 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 251 V C 2.354 178.457 176.094 0.015 0.000 1.051 251 V CA 1.778 64.085 62.300 0.012 0.000 1.036 251 V CB -0.763 31.068 31.823 0.014 0.000 0.654 251 V HN 0.310 nan 8.190 nan 0.000 0.451 252 A N 0.013 122.843 122.820 0.016 0.000 1.902 252 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 252 A C 2.406 180.003 177.584 0.021 0.000 1.181 252 A CA 2.564 54.613 52.037 0.021 0.000 0.623 252 A CB -0.973 18.038 19.000 0.018 0.000 0.818 252 A HN 0.515 nan 8.150 nan 0.000 0.443 253 T N 0.279 114.843 114.554 0.016 0.000 2.737 253 T HA 0.009 4.357 4.350 -0.003 0.000 0.265 253 T C 2.249 176.959 174.700 0.017 0.000 1.038 253 T CA 1.561 63.670 62.100 0.016 0.000 1.144 253 T CB -0.477 68.397 68.868 0.011 0.000 0.866 253 T HN 0.597 nan 8.240 nan 0.000 0.434 254 A N 1.139 123.968 122.820 0.015 0.000 1.877 254 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 254 A C 2.311 179.905 177.584 0.017 0.000 1.186 254 A CA 1.219 53.264 52.037 0.014 0.000 0.620 254 A CB -0.817 18.190 19.000 0.012 0.000 0.822 254 A HN 0.501 nan 8.150 nan 0.000 0.443 255 I N -0.380 120.202 120.570 0.020 0.000 2.142 255 I HA -0.211 3.956 4.170 -0.003 0.000 0.240 255 I C 2.649 178.783 176.117 0.028 0.000 1.078 255 I CA 1.306 62.620 61.300 0.024 0.000 1.343 255 I CB -0.603 37.413 38.000 0.027 0.000 1.046 255 I HN 0.405 nan 8.210 nan 0.000 0.405 256 G N 0.098 108.917 108.800 0.031 0.000 2.509 256 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 256 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 256 G C 1.631 176.549 174.900 0.030 0.000 1.124 256 G CA 0.234 45.356 45.100 0.036 0.000 0.776 256 G HN 0.279 nan 8.290 nan 0.000 0.547 257 M N 0.402 120.017 119.600 0.024 0.000 2.562 257 M HA 0.081 4.559 4.480 -0.003 0.000 0.257 257 M C 0.505 176.816 176.300 0.019 0.000 1.099 257 M CA 0.139 55.451 55.300 0.020 0.000 1.099 257 M CB 0.257 32.867 32.600 0.017 0.000 1.427 257 M HN -0.017 nan 8.290 nan 0.000 0.489 258 D N 1.416 121.828 120.400 0.021 0.000 2.346 258 D HA -0.011 4.627 4.640 -0.003 0.000 0.260 258 D C 0.593 176.906 176.300 0.021 0.000 1.252 258 D CA 0.447 54.459 54.000 0.019 0.000 0.895 258 D CB 0.864 41.676 40.800 0.020 0.000 1.097 258 D HN 0.310 nan 8.370 nan 0.000 0.489 259 Q N 2.726 122.536 119.800 0.017 0.000 2.437 259 Q HA -0.092 4.246 4.340 -0.003 0.000 0.210 259 Q C 1.515 177.525 176.000 0.016 0.000 0.972 259 Q CA 0.746 56.559 55.803 0.016 0.000 0.903 259 Q CB 0.346 29.090 28.738 0.011 0.000 0.967 259 Q HN 0.443 nan 8.270 nan 0.000 0.486 260 R N -0.303 120.208 120.500 0.018 0.000 2.193 260 R HA 0.028 4.366 4.340 -0.003 0.000 0.213 260 R C 1.755 178.073 176.300 0.031 0.000 1.055 260 R CA 0.779 56.891 56.100 0.021 0.000 0.995 260 R CB 0.155 30.468 30.300 0.021 0.000 0.893 260 R HN 0.258 nan 8.270 nan 0.000 0.459 261 I N -0.486 120.104 120.570 0.034 0.000 2.810 261 I HA 0.154 4.322 4.170 -0.003 0.000 0.262 261 I C 0.960 177.106 176.117 0.047 0.000 1.131 261 I CA 0.445 61.772 61.300 0.045 0.000 1.453 261 I CB -0.117 37.909 38.000 0.043 0.000 1.161 261 I HN 0.249 nan 8.210 nan 0.000 0.444 262 G N 2.564 111.387 108.800 0.039 0.000 2.758 262 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.686 262 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.686 262 G C -0.084 174.849 174.900 0.054 0.000 1.389 262 G CA 0.048 45.172 45.100 0.040 0.000 0.845 262 G HN 0.488 nan 8.290 nan 0.000 0.572 263 N N -0.870 117.863 118.700 0.056 0.000 2.214 263 N HA 0.149 4.887 4.740 -0.003 0.000 0.214 263 N C 0.256 175.819 175.510 0.089 0.000 1.132 263 N CA 0.054 53.142 53.050 0.062 0.000 0.856 263 N CB 0.534 39.049 38.487 0.046 0.000 1.020 263 N HN 0.519 nan 8.380 nan 0.000 0.509 264 K N 0.317 120.790 120.400 0.121 0.000 2.098 264 K HA 0.288 4.606 4.320 -0.003 0.000 0.258 264 K C -0.097 176.697 176.600 0.324 0.000 0.973 264 K CA -0.808 55.603 56.287 0.206 0.000 0.898 264 K CB 0.543 33.166 32.500 0.205 0.000 1.057 264 K HN 0.165 nan 8.250 nan 0.000 0.447 265 F N 0.379 120.358 119.950 0.048 0.000 3.080 265 F HA -0.246 4.279 4.527 -0.003 0.000 0.292 265 F C 0.265 176.098 175.800 0.054 0.000 0.891 265 F CA 0.058 58.095 58.000 0.061 0.000 1.086 265 F CB -1.123 37.919 39.000 0.070 0.000 1.095 265 F HN 0.381 nan 8.300 nan 0.000 0.633 266 L N -0.192 121.087 121.223 0.093 0.000 3.202 266 L HA 0.199 4.537 4.340 -0.003 0.000 0.278 266 L C 0.392 177.269 176.870 0.011 0.000 1.268 266 L CA -0.081 54.794 54.840 0.058 0.000 1.034 266 L CB 0.439 42.537 42.059 0.066 0.000 1.407 266 L HN 0.005 nan 8.230 nan 0.000 0.581 267 K N 1.780 122.159 120.400 -0.035 0.000 2.263 267 K HA 0.508 4.826 4.320 -0.003 0.000 0.282 267 K C 0.471 177.047 176.600 -0.041 0.000 1.089 267 K CA -0.279 55.979 56.287 -0.048 0.000 0.907 267 K CB 1.526 33.974 32.500 -0.086 0.000 1.148 267 K HN 0.167 nan 8.250 nan 0.000 0.470 268 A N 2.539 125.347 122.820 -0.021 0.000 2.507 268 A HA 0.291 4.609 4.320 -0.003 0.000 0.235 268 A C 0.170 177.728 177.584 -0.044 0.000 1.070 268 A CA 0.101 52.127 52.037 -0.018 0.000 0.768 268 A CB 0.188 19.182 19.000 -0.010 0.000 1.011 268 A HN 0.777 nan 8.150 nan 0.000 0.502 269 S N -0.220 115.444 115.700 -0.059 0.000 2.643 269 S HA 0.378 4.846 4.470 -0.003 0.000 0.270 269 S C 0.395 174.890 174.600 -0.176 0.000 1.166 269 S CA 0.093 58.229 58.200 -0.108 0.000 0.815 269 S CB 0.878 64.034 63.200 -0.074 0.000 1.139 269 S HN 1.684 nan 8.310 nan 0.000 0.472 270 V N 0.498 120.240 119.914 -0.287 0.000 2.759 270 V HA 0.412 4.530 4.120 -0.003 0.000 0.256 270 V C 0.916 176.872 176.094 -0.230 0.000 1.080 270 V CA 2.239 64.295 62.300 -0.407 0.000 1.101 270 V CB -0.340 31.119 31.823 -0.606 0.000 0.698 270 V HN 1.782 nan 8.190 nan 0.000 0.477 271 G N -0.709 107.995 108.800 -0.159 0.000 2.343 271 G HA2 0.247 4.205 3.960 -0.003 0.000 0.298 271 G HA3 0.247 4.205 3.960 -0.003 0.000 0.298 271 G C -0.774 174.080 174.900 -0.077 0.000 1.644 271 G CA -0.436 44.562 45.100 -0.171 0.000 0.958 271 G HN 0.701 nan 8.290 nan 0.000 0.702 272 F N 0.917 120.900 119.950 0.054 0.000 2.506 272 F HA 0.741 5.267 4.527 -0.003 0.000 0.351 272 F C 0.721 176.590 175.800 0.114 0.000 1.136 272 F CA -0.096 57.982 58.000 0.129 0.000 1.298 272 F CB 0.879 40.047 39.000 0.280 0.000 1.145 272 F HN 0.765 nan 8.300 nan 0.000 0.593 273 G N 0.019 109.061 108.800 0.403 0.000 3.222 273 G HA2 0.725 4.683 3.960 -0.003 0.000 0.263 273 G HA3 0.725 4.683 3.960 -0.003 0.000 0.263 273 G C -0.459 174.392 174.900 -0.082 0.000 1.312 273 G CA -0.678 44.545 45.100 0.205 0.000 0.934 273 G HN 1.709 nan 8.290 nan 0.000 0.577 274 G N -1.767 106.635 108.800 -0.663 0.000 2.612 274 G HA2 0.300 4.258 3.960 -0.003 0.000 0.686 274 G HA3 0.300 4.258 3.960 -0.003 0.000 0.686 274 G C 0.780 175.330 174.900 -0.583 0.000 1.274 274 G CA 0.623 44.937 45.100 -1.310 0.000 0.849 274 G HN 1.925 nan 8.290 nan 0.000 0.595 275 S N -1.687 113.687 115.700 -0.544 0.000 2.603 275 S HA 0.141 4.609 4.470 -0.003 0.000 0.220 275 S C 1.838 176.331 174.600 -0.177 0.000 0.967 275 S CA 1.682 59.709 58.200 -0.287 0.000 0.920 275 S CB -0.150 62.882 63.200 -0.280 0.000 0.773 275 S HN 1.023 nan 8.310 nan 0.000 0.529 276 C N 0.186 119.368 119.300 -0.198 0.000 2.519 276 C HA 0.410 4.868 4.460 -0.003 0.000 0.297 276 C C 2.185 177.249 174.990 0.123 0.000 1.414 276 C CA -0.192 58.791 59.018 -0.060 0.000 1.893 276 C CB -1.279 26.403 27.740 -0.097 0.000 2.134 276 C HN 0.503 nan 8.230 nan 0.000 0.580 277 F N 1.705 121.638 119.950 -0.030 0.000 2.084 277 F HA -0.104 4.421 4.527 -0.004 0.000 0.296 277 F C 2.671 178.498 175.800 0.045 0.000 1.111 277 F CA 1.575 59.539 58.000 -0.059 0.000 1.224 277 F CB -1.520 37.328 39.000 -0.254 0.000 0.991 277 F HN 0.339 nan 8.300 nan 0.000 0.471 278 Q N 0.627 120.662 119.800 0.392 0.000 2.050 278 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 278 Q C 2.349 178.445 176.000 0.158 0.000 0.980 278 Q CA 2.037 58.022 55.803 0.304 0.000 0.840 278 Q CB -0.168 28.713 28.738 0.239 0.000 0.898 278 Q HN 0.352 nan 8.270 nan 0.000 0.424 279 K N -0.140 120.326 120.400 0.110 0.000 2.032 279 K HA -0.211 4.107 4.320 -0.003 0.000 0.209 279 K C 1.384 178.016 176.600 0.053 0.000 1.048 279 K CA 1.996 58.318 56.287 0.057 0.000 0.927 279 K CB -0.018 32.496 32.500 0.024 0.000 0.712 279 K HN 0.257 nan 8.250 nan 0.000 0.441 280 D N 0.016 120.454 120.400 0.064 0.000 2.149 280 D HA -0.106 4.532 4.640 -0.003 0.000 0.201 280 D C 1.958 178.266 176.300 0.012 0.000 0.972 280 D CA 0.888 54.909 54.000 0.035 0.000 0.835 280 D CB -0.112 40.713 40.800 0.042 0.000 0.966 280 D HN 0.052 nan 8.370 nan 0.000 0.476 281 V N 0.940 120.871 119.914 0.029 0.000 2.358 281 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 281 V C 2.562 178.696 176.094 0.066 0.000 1.047 281 V CA 0.971 63.278 62.300 0.013 0.000 1.035 281 V CB -0.394 31.468 31.823 0.065 0.000 0.658 281 V HN 0.199 nan 8.190 nan 0.000 0.452 282 L N 0.330 121.607 121.223 0.090 0.000 2.083 282 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 282 L C 2.511 179.444 176.870 0.106 0.000 1.083 282 L CA 1.701 56.601 54.840 0.100 0.000 0.752 282 L CB -0.684 41.425 42.059 0.083 0.000 0.899 282 L HN 0.474 nan 8.230 nan 0.000 0.433 283 N N 0.510 119.255 118.700 0.075 0.000 2.142 283 N HA -0.197 4.541 4.740 -0.003 0.000 0.186 283 N C 1.993 177.573 175.510 0.116 0.000 1.023 283 N CA 1.044 54.149 53.050 0.092 0.000 0.852 283 N CB 0.110 38.625 38.487 0.047 0.000 0.998 283 N HN 0.165 nan 8.380 nan 0.000 0.424 284 L N 1.422 122.671 121.223 0.044 0.000 2.012 284 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 284 L C 2.336 179.244 176.870 0.062 0.000 1.073 284 L CA 1.250 56.087 54.840 -0.004 0.000 0.748 284 L CB -0.705 41.259 42.059 -0.159 0.000 0.891 284 L HN -0.057 nan 8.230 nan 0.000 0.431 285 V N -1.044 118.939 119.914 0.115 0.000 2.287 285 V HA -0.357 3.761 4.120 -0.003 0.000 0.248 285 V C 2.280 178.457 176.094 0.138 0.000 1.053 285 V CA 2.187 64.581 62.300 0.156 0.000 1.027 285 V CB -0.998 30.928 31.823 0.172 0.000 0.646 285 V HN 0.631 nan 8.190 nan 0.000 0.447 286 Y N 0.502 120.832 120.300 0.050 0.000 2.128 286 Y HA -0.276 4.272 4.550 -0.004 0.000 0.284 286 Y C 2.269 178.191 175.900 0.037 0.000 1.154 286 Y CA 1.995 60.119 58.100 0.040 0.000 1.149 286 Y CB -0.348 38.130 38.460 0.030 0.000 0.976 286 Y HN 0.216 nan 8.280 nan 0.000 0.505 287 L N -0.033 121.225 121.223 0.057 0.000 2.043 287 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 287 L C 2.317 179.140 176.870 -0.080 0.000 1.075 287 L CA 2.046 56.873 54.840 -0.022 0.000 0.752 287 L CB -1.247 40.846 42.059 0.057 0.000 0.891 287 L HN 0.481 nan 8.230 nan 0.000 0.432 288 C N -0.441 118.844 119.300 -0.025 0.000 2.446 288 C HA -0.109 4.348 4.460 -0.003 0.000 0.277 288 C C 2.554 177.511 174.990 -0.055 0.000 1.275 288 C CA 0.823 59.838 59.018 -0.006 0.000 1.727 288 C CB -0.919 26.866 27.740 0.075 0.000 2.010 288 C HN 0.590 nan 8.230 nan 0.000 0.486 289 E N 1.047 121.187 120.200 -0.099 0.000 2.077 289 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 289 E C 2.356 178.846 176.600 -0.183 0.000 0.989 289 E CA 1.346 57.673 56.400 -0.122 0.000 0.800 289 E CB -0.269 29.359 29.700 -0.121 0.000 0.746 289 E HN 0.658 nan 8.360 nan 0.000 0.452 290 A N 0.869 123.494 122.820 -0.325 0.000 2.019 290 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 290 A C 1.931 179.430 177.584 -0.142 0.000 1.164 290 A CA 0.958 52.824 52.037 -0.286 0.000 0.644 290 A CB -0.300 18.458 19.000 -0.403 0.000 0.805 290 A HN 0.145 nan 8.150 nan 0.000 0.449 291 L N -0.592 120.565 121.223 -0.110 0.000 2.653 291 L HA 0.119 4.457 4.340 -0.003 0.000 0.231 291 L C -0.157 176.682 176.870 -0.051 0.000 1.153 291 L CA -0.273 54.527 54.840 -0.066 0.000 0.933 291 L CB -0.342 41.686 42.059 -0.052 0.000 1.175 291 L HN 0.355 nan 8.230 nan 0.000 0.473 292 N N 1.030 119.698 118.700 -0.053 0.000 2.740 292 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 292 N C -0.337 175.158 175.510 -0.024 0.000 1.062 292 N CA 0.751 53.779 53.050 -0.037 0.000 0.704 292 N CB -1.347 37.121 38.487 -0.032 0.000 0.968 292 N HN 0.339 nan 8.380 nan 0.000 0.547 293 L N 0.573 121.785 121.223 -0.018 0.000 2.709 293 L HA 0.234 4.572 4.340 -0.003 0.000 0.236 293 L C -1.210 175.670 176.870 0.016 0.000 1.266 293 L CA -1.320 53.520 54.840 0.000 0.000 0.987 293 L CB 1.029 43.095 42.059 0.011 0.000 1.306 293 L HN -0.113 nan 8.230 nan 0.000 0.467 294 P HA -0.107 nan 4.420 nan 0.000 0.221 294 P C 0.893 178.212 177.300 0.032 0.000 1.150 294 P CA 1.062 64.173 63.100 0.019 0.000 0.800 294 P CB 0.570 32.275 31.700 0.008 0.000 0.787 295 E N -0.181 120.031 120.200 0.021 0.000 2.150 295 E HA -0.085 4.263 4.350 -0.003 0.000 0.193 295 E C 2.054 178.680 176.600 0.043 0.000 0.985 295 E CA 0.847 57.259 56.400 0.020 0.000 0.814 295 E CB -0.950 28.746 29.700 -0.006 0.000 0.752 295 E HN 0.068 nan 8.360 nan 0.000 0.466 296 V N 0.764 120.714 119.914 0.059 0.000 2.488 296 V HA -0.153 3.965 4.120 -0.003 0.000 0.246 296 V C 2.197 178.440 176.094 0.247 0.000 1.046 296 V CA 1.463 63.841 62.300 0.129 0.000 1.053 296 V CB -0.763 31.148 31.823 0.146 0.000 0.679 296 V HN 0.323 nan 8.190 nan 0.000 0.458 297 A N 0.370 123.297 122.820 0.177 0.000 1.865 297 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 297 A C 2.407 180.091 177.584 0.166 0.000 1.191 297 A CA 1.999 54.145 52.037 0.181 0.000 0.623 297 A CB -0.539 18.522 19.000 0.102 0.000 0.826 297 A HN 0.466 nan 8.150 nan 0.000 0.444 298 R N -2.447 118.116 120.500 0.105 0.000 2.120 298 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 298 R C 2.128 178.446 176.300 0.029 0.000 1.123 298 R CA 1.551 57.687 56.100 0.059 0.000 0.975 298 R CB -0.461 29.859 30.300 0.033 0.000 0.866 298 R HN 0.736 nan 8.270 nan 0.000 0.446 299 Y N -0.213 120.018 120.300 -0.114 0.000 2.114 299 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 299 Y C 1.651 177.321 175.900 -0.384 0.000 1.143 299 Y CA 1.638 59.559 58.100 -0.299 0.000 1.135 299 Y CB -0.291 37.906 38.460 -0.439 0.000 0.980 299 Y HN 0.033 nan 8.280 nan 0.000 0.499 300 W N 0.020 121.390 121.300 0.116 0.000 2.518 300 W HA -0.068 4.590 4.660 -0.003 0.000 0.273 300 W C 2.467 178.971 176.519 -0.025 0.000 1.247 300 W CA 0.860 58.213 57.345 0.014 0.000 1.288 300 W CB -0.359 29.152 29.460 0.085 0.000 1.107 300 W HN 0.114 nan 8.180 nan 0.000 0.586 301 Q N 0.570 120.474 119.800 0.174 0.000 2.181 301 Q HA -0.226 4.112 4.340 -0.003 0.000 0.205 301 Q C 2.034 178.058 176.000 0.040 0.000 0.980 301 Q CA 1.571 57.440 55.803 0.109 0.000 0.862 301 Q CB -0.445 28.341 28.738 0.079 0.000 0.905 301 Q HN 0.168 nan 8.270 nan 0.000 0.429 302 Q N -0.662 119.106 119.800 -0.054 0.000 2.234 302 Q HA -0.097 4.241 4.340 -0.003 0.000 0.206 302 Q C 2.068 178.041 176.000 -0.045 0.000 0.980 302 Q CA 1.278 57.021 55.803 -0.100 0.000 0.869 302 Q CB -0.235 28.367 28.738 -0.227 0.000 0.912 302 Q HN 0.349 nan 8.270 nan 0.000 0.436 303 V N 0.983 120.901 119.914 0.007 0.000 2.343 303 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 303 V C 2.225 178.437 176.094 0.196 0.000 1.051 303 V CA 1.264 63.631 62.300 0.112 0.000 1.036 303 V CB -0.420 31.514 31.823 0.185 0.000 0.654 303 V HN 0.255 nan 8.190 nan 0.000 0.451 304 I N 0.087 120.759 120.570 0.171 0.000 2.233 304 I HA -0.128 4.040 4.170 -0.003 0.000 0.243 304 I C 2.268 178.410 176.117 0.042 0.000 1.093 304 I CA 1.376 62.755 61.300 0.132 0.000 1.380 304 I CB -1.412 36.658 38.000 0.118 0.000 1.067 304 I HN 0.314 nan 8.210 nan 0.000 0.413 305 D N 0.357 120.778 120.400 0.035 0.000 2.149 305 D HA -0.226 4.412 4.640 -0.003 0.000 0.198 305 D C 2.094 178.415 176.300 0.036 0.000 0.990 305 D CA 1.164 55.175 54.000 0.018 0.000 0.839 305 D CB -0.205 40.591 40.800 -0.006 0.000 0.948 305 D HN 0.199 nan 8.370 nan 0.000 0.460 306 M N 0.613 120.237 119.600 0.040 0.000 2.200 306 M HA -0.055 4.423 4.480 -0.003 0.000 0.265 306 M C 1.488 177.838 176.300 0.082 0.000 1.066 306 M CA 1.292 56.645 55.300 0.090 0.000 1.127 306 M CB -0.482 32.157 32.600 0.065 0.000 1.379 306 M HN -0.185 nan 8.290 nan 0.000 0.420 307 N N 0.510 119.203 118.700 -0.011 0.000 2.120 307 N HA -0.169 4.569 4.740 -0.003 0.000 0.188 307 N C 1.119 176.520 175.510 -0.181 0.000 1.024 307 N CA 1.792 54.719 53.050 -0.205 0.000 0.852 307 N CB -0.215 37.934 38.487 -0.564 0.000 1.003 307 N HN 0.397 nan 8.380 nan 0.000 0.424 308 D N -1.235 119.103 120.400 -0.104 0.000 2.144 308 D HA -0.147 4.491 4.640 -0.003 0.000 0.200 308 D C 1.561 177.877 176.300 0.027 0.000 0.978 308 D CA 0.666 54.625 54.000 -0.068 0.000 0.833 308 D CB -0.385 40.398 40.800 -0.029 0.000 0.961 308 D HN 0.421 nan 8.370 nan 0.000 0.470 309 Y N 1.459 121.722 120.300 -0.062 0.000 2.220 309 Y HA -0.190 4.358 4.550 -0.004 0.000 0.291 309 Y C 2.371 178.245 175.900 -0.044 0.000 1.129 309 Y CA 1.567 59.639 58.100 -0.047 0.000 1.161 309 Y CB -0.313 38.123 38.460 -0.040 0.000 0.997 309 Y HN -0.161 nan 8.280 nan 0.000 0.522 310 Q N 0.751 120.454 119.800 -0.161 0.000 2.096 310 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 310 Q C 2.263 178.150 176.000 -0.188 0.000 0.982 310 Q CA 2.257 57.912 55.803 -0.247 0.000 0.850 310 Q CB -0.183 28.480 28.738 -0.125 0.000 0.901 310 Q HN 0.499 nan 8.270 nan 0.000 0.422 311 R N -0.660 119.770 120.500 -0.116 0.000 2.066 311 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 311 R C 2.522 178.816 176.300 -0.011 0.000 1.131 311 R CA 1.515 57.613 56.100 -0.004 0.000 0.955 311 R CB -0.341 29.990 30.300 0.051 0.000 0.851 311 R HN 0.197 nan 8.270 nan 0.000 0.432 312 R N 1.393 121.823 120.500 -0.116 0.000 2.081 312 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 312 R C 2.377 178.470 176.300 -0.346 0.000 1.131 312 R CA 1.796 57.680 56.100 -0.360 0.000 0.960 312 R CB -0.063 30.094 30.300 -0.239 0.000 0.856 312 R HN 0.234 nan 8.270 nan 0.000 0.436 313 R N -0.898 119.403 120.500 -0.332 0.000 2.115 313 R HA -0.120 4.218 4.340 -0.003 0.000 0.226 313 R C 2.041 178.224 176.300 -0.195 0.000 1.100 313 R CA 1.221 57.133 56.100 -0.314 0.000 0.980 313 R CB -0.825 29.174 30.300 -0.502 0.000 0.875 313 R HN 0.180 nan 8.270 nan 0.000 0.445 314 F N 2.444 122.224 119.950 -0.284 0.000 2.075 314 F HA -0.078 4.448 4.527 -0.003 0.000 0.297 314 F C 2.537 178.173 175.800 -0.274 0.000 1.113 314 F CA 1.650 59.516 58.000 -0.224 0.000 1.218 314 F CB -0.585 38.324 39.000 -0.152 0.000 0.984 314 F HN 0.145 nan 8.300 nan 0.000 0.472 315 A N -0.699 121.992 122.820 -0.214 0.000 1.908 315 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 315 A C 2.370 179.704 177.584 -0.417 0.000 1.181 315 A CA 2.209 54.046 52.037 -0.333 0.000 0.627 315 A CB -1.317 17.513 19.000 -0.283 0.000 0.818 315 A HN 0.441 nan 8.150 nan 0.000 0.445 316 S N -0.773 114.703 115.700 -0.373 0.000 2.402 316 S HA -0.125 4.343 4.470 -0.003 0.000 0.229 316 S C 2.034 176.437 174.600 -0.328 0.000 1.021 316 S CA 1.247 59.261 58.200 -0.311 0.000 0.974 316 S CB -0.272 62.784 63.200 -0.241 0.000 0.800 316 S HN 0.613 nan 8.310 nan 0.000 0.484 317 R N 0.678 120.947 120.500 -0.386 0.000 2.073 317 R HA 0.010 4.348 4.340 -0.003 0.000 0.234 317 R C 2.158 178.079 176.300 -0.631 0.000 1.134 317 R CA 1.397 57.260 56.100 -0.396 0.000 0.952 317 R CB -0.508 29.578 30.300 -0.356 0.000 0.850 317 R HN 0.390 nan 8.270 nan 0.000 0.433 318 I N 0.536 120.519 120.570 -0.977 0.000 2.179 318 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 318 I C 2.232 177.940 176.117 -0.681 0.000 1.088 318 I CA 1.453 62.005 61.300 -1.246 0.000 1.357 318 I CB -0.247 37.069 38.000 -1.140 0.000 1.051 318 I HN 0.118 nan 8.210 nan 0.000 0.409 319 I N 0.423 120.706 120.570 -0.479 0.000 2.252 319 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 319 I C 2.049 177.999 176.117 -0.279 0.000 1.102 319 I CA 1.246 62.353 61.300 -0.323 0.000 1.385 319 I CB -0.451 37.410 38.000 -0.232 0.000 1.064 319 I HN 0.203 nan 8.210 nan 0.000 0.414 320 D N 0.524 120.769 120.400 -0.258 0.000 2.117 320 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 320 D C 2.389 178.564 176.300 -0.209 0.000 0.987 320 D CA 1.299 55.196 54.000 -0.173 0.000 0.829 320 D CB -0.177 40.544 40.800 -0.132 0.000 0.961 320 D HN 0.131 nan 8.370 nan 0.000 0.460 321 S N -0.046 115.457 115.700 -0.329 0.000 2.399 321 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 321 S C 1.610 175.753 174.600 -0.762 0.000 1.022 321 S CA 0.449 58.375 58.200 -0.456 0.000 0.983 321 S CB -0.011 62.885 63.200 -0.506 0.000 0.803 321 S HN 0.268 nan 8.310 nan 0.000 0.480 322 L N 1.070 121.876 121.223 -0.694 0.000 2.805 322 L HA 0.341 4.679 4.340 -0.003 0.000 0.237 322 L C -0.447 176.092 176.870 -0.551 0.000 1.252 322 L CA -0.088 54.301 54.840 -0.752 0.000 1.064 322 L CB -0.747 41.029 42.059 -0.472 0.000 1.361 322 L HN 0.251 nan 8.230 nan 0.000 0.474 323 F N -1.116 118.787 119.950 -0.078 0.000 3.018 323 F HA -0.323 4.202 4.527 -0.003 0.000 0.287 323 F C 1.150 176.914 175.800 -0.060 0.000 0.813 323 F CA 0.372 58.346 58.000 -0.044 0.000 1.209 323 F CB -2.105 36.888 39.000 -0.012 0.000 1.321 323 F HN 0.468 nan 8.300 nan 0.000 0.477 324 N N -0.115 118.596 118.700 0.018 0.000 2.753 324 N HA -0.221 4.517 4.740 -0.003 0.000 0.251 324 N C -0.304 175.198 175.510 -0.014 0.000 1.097 324 N CA 1.629 54.668 53.050 -0.018 0.000 0.786 324 N CB -0.642 37.848 38.487 0.005 0.000 1.137 324 N HN 0.627 nan 8.380 nan 0.000 0.566 325 T N -1.328 113.219 114.554 -0.012 0.000 2.928 325 T HA 0.598 4.946 4.350 -0.003 0.000 0.296 325 T C 0.331 174.977 174.700 -0.090 0.000 1.000 325 T CA -0.166 61.918 62.100 -0.027 0.000 0.989 325 T CB 1.204 70.082 68.868 0.017 0.000 1.005 325 T HN -0.065 nan 8.240 nan 0.000 0.442 326 V N 3.142 122.991 119.914 -0.109 0.000 3.398 326 V HA 0.220 4.338 4.120 -0.003 0.000 0.298 326 V C 1.029 177.030 176.094 -0.155 0.000 1.496 326 V CA -0.310 61.896 62.300 -0.158 0.000 1.044 326 V CB 0.276 32.014 31.823 -0.142 0.000 0.880 326 V HN 0.922 nan 8.190 nan 0.000 0.443 327 T N 2.323 116.806 114.554 -0.118 0.000 2.866 327 T HA 0.056 4.404 4.350 -0.003 0.000 0.293 327 T C 0.668 175.245 174.700 -0.204 0.000 1.005 327 T CA 0.811 62.835 62.100 -0.128 0.000 1.162 327 T CB -0.062 68.762 68.868 -0.073 0.000 0.968 327 T HN 0.537 nan 8.240 nan 0.000 0.530 328 D N 0.807 120.983 120.400 -0.373 0.000 3.077 328 D HA -0.142 4.496 4.640 -0.003 0.000 0.217 328 D C 0.140 176.198 176.300 -0.404 0.000 1.162 328 D CA 1.193 54.815 54.000 -0.630 0.000 0.943 328 D CB -0.577 40.070 40.800 -0.254 0.000 1.122 328 D HN 0.605 nan 8.370 nan 0.000 0.413 329 K N 0.795 121.018 120.400 -0.295 0.000 2.234 329 K HA 0.243 4.561 4.320 -0.003 0.000 0.282 329 K C 0.600 177.193 176.600 -0.012 0.000 1.039 329 K CA -0.419 55.743 56.287 -0.209 0.000 0.928 329 K CB 1.577 33.791 32.500 -0.475 0.000 1.039 329 K HN -0.019 nan 8.250 nan 0.000 0.470 330 K N 4.100 124.610 120.400 0.184 0.000 2.339 330 K HA 0.215 4.533 4.320 -0.003 0.000 0.286 330 K C -0.815 175.896 176.600 0.186 0.000 1.050 330 K CA -0.071 56.342 56.287 0.210 0.000 0.956 330 K CB 0.386 32.960 32.500 0.123 0.000 0.990 330 K HN 0.486 nan 8.250 nan 0.000 0.475 331 I N 3.562 124.237 120.570 0.175 0.000 2.499 331 I HA 0.285 4.453 4.170 -0.003 0.000 0.288 331 I C -0.555 175.657 176.117 0.159 0.000 1.048 331 I CA -1.023 60.365 61.300 0.146 0.000 1.062 331 I CB 2.073 40.134 38.000 0.102 0.000 1.238 331 I HN 0.683 nan 8.210 nan 0.000 0.426 332 A N 7.605 130.502 122.820 0.128 0.000 2.320 332 A HA 0.637 4.954 4.320 -0.003 0.000 0.287 332 A C -0.410 177.243 177.584 0.115 0.000 1.181 332 A CA -0.302 51.805 52.037 0.118 0.000 0.831 332 A CB 0.194 19.227 19.000 0.056 0.000 1.102 332 A HN 0.512 nan 8.150 nan 0.000 0.513 333 I N 4.159 124.813 120.570 0.140 0.000 2.307 333 I HA 0.212 4.380 4.170 -0.003 0.000 0.289 333 I C -0.357 175.840 176.117 0.133 0.000 1.021 333 I CA -0.120 61.272 61.300 0.153 0.000 1.224 333 I CB 0.719 38.847 38.000 0.213 0.000 1.376 333 I HN 0.503 nan 8.210 nan 0.000 0.470 334 L N 6.033 127.273 121.223 0.028 0.000 2.264 334 L HA 0.663 5.001 4.340 -0.003 0.000 0.287 334 L C 0.470 177.424 176.870 0.140 0.000 1.039 334 L CA -0.420 54.338 54.840 -0.136 0.000 0.829 334 L CB 1.145 42.719 42.059 -0.807 0.000 1.211 334 L HN 0.858 nan 8.230 nan 0.000 0.427 335 G N 2.244 111.317 108.800 0.454 0.000 3.367 335 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.686 335 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.686 335 G C -0.835 174.343 174.900 0.464 0.000 1.146 335 G CA -0.632 44.851 45.100 0.637 0.000 0.913 335 G HN 0.531 nan 8.290 nan 0.000 0.554 336 F N 2.180 122.299 119.950 0.282 0.000 2.747 336 F HA 0.642 5.167 4.527 -0.004 0.000 0.305 336 F C 1.790 177.702 175.800 0.187 0.000 1.065 336 F CA 1.228 59.336 58.000 0.181 0.000 1.230 336 F CB 0.338 39.402 39.000 0.108 0.000 1.027 336 F HN 1.015 nan 8.300 nan 0.000 0.607 337 A N 0.747 123.781 122.820 0.357 0.000 2.492 337 A HA 0.124 4.442 4.320 -0.003 0.000 0.236 337 A C 0.885 178.517 177.584 0.080 0.000 1.078 337 A CA 0.228 52.400 52.037 0.225 0.000 0.773 337 A CB -0.552 18.572 19.000 0.207 0.000 1.023 337 A HN 0.571 nan 8.150 nan 0.000 0.504 338 F N 0.005 119.937 119.950 -0.029 0.000 2.502 338 F HA 0.206 4.731 4.527 -0.004 0.000 0.298 338 F C 0.630 176.375 175.800 -0.092 0.000 1.111 338 F CA 0.769 58.731 58.000 -0.063 0.000 1.445 338 F CB -0.214 38.757 39.000 -0.049 0.000 1.081 338 F HN 0.615 nan 8.300 nan 0.000 0.558 339 K N 0.329 120.302 120.400 -0.711 0.000 2.617 339 K HA 0.326 4.644 4.320 -0.003 0.000 0.293 339 K C -1.279 174.868 176.600 -0.755 0.000 1.034 339 K CA -1.212 54.677 56.287 -0.662 0.000 0.884 339 K CB 1.201 33.244 32.500 -0.761 0.000 1.541 339 K HN 0.137 nan 8.250 nan 0.000 0.409 340 K N 0.264 120.187 120.400 -0.794 0.000 2.180 340 K HA 0.161 4.479 4.320 -0.003 0.000 0.251 340 K C -0.871 175.124 176.600 -1.009 0.000 1.014 340 K CA 0.146 55.673 56.287 -1.267 0.000 0.913 340 K CB 0.107 32.038 32.500 -0.948 0.000 1.008 340 K HN 0.655 nan 8.250 nan 0.000 0.490 341 D N -0.573 119.049 120.400 -1.296 0.000 2.800 341 D HA -0.145 4.493 4.640 -0.003 0.000 0.232 341 D C -0.889 175.346 176.300 -0.108 0.000 1.137 341 D CA 1.710 55.499 54.000 -0.352 0.000 0.718 341 D CB -1.376 39.316 40.800 -0.181 0.000 1.084 341 D HN 0.764 nan 8.370 nan 0.000 0.432 342 T N -2.926 111.585 114.554 -0.072 0.000 2.840 342 T HA 0.578 4.926 4.350 -0.003 0.000 0.317 342 T C 0.841 175.677 174.700 0.227 0.000 1.401 342 T CA 0.002 62.153 62.100 0.085 0.000 1.028 342 T CB 1.606 70.449 68.868 -0.041 0.000 1.317 342 T HN -0.040 nan 8.240 nan 0.000 0.495 343 G N 0.984 109.915 108.800 0.219 0.000 3.088 343 G HA2 0.185 4.143 3.960 -0.003 0.000 0.217 343 G HA3 0.185 4.143 3.960 -0.003 0.000 0.217 343 G C 0.242 175.273 174.900 0.218 0.000 1.159 343 G CA -0.072 45.157 45.100 0.214 0.000 0.760 343 G HN 0.682 nan 8.290 nan 0.000 0.550 344 D N 1.114 121.658 120.400 0.239 0.000 2.390 344 D HA 0.173 4.811 4.640 -0.003 0.000 0.249 344 D C 1.458 177.965 176.300 0.345 0.000 1.144 344 D CA 0.393 54.560 54.000 0.278 0.000 0.880 344 D CB 1.425 42.438 40.800 0.356 0.000 1.182 344 D HN 0.106 nan 8.370 nan 0.000 0.451 345 T N 0.528 115.231 114.554 0.250 0.000 3.085 345 T HA 0.221 4.569 4.350 -0.003 0.000 0.264 345 T C 0.855 175.615 174.700 0.100 0.000 1.019 345 T CA -0.476 61.760 62.100 0.227 0.000 0.910 345 T CB 0.065 69.100 68.868 0.278 0.000 1.059 345 T HN 0.219 nan 8.240 nan 0.000 0.542 346 R N 2.443 122.943 120.500 0.001 0.000 2.484 346 R HA 0.126 4.464 4.340 -0.003 0.000 0.293 346 R C 0.131 176.343 176.300 -0.146 0.000 1.023 346 R CA -0.022 56.014 56.100 -0.107 0.000 1.037 346 R CB 0.067 30.253 30.300 -0.191 0.000 0.951 346 R HN 0.255 nan 8.270 nan 0.000 0.418 347 E N -0.206 119.977 120.200 -0.028 0.000 2.660 347 E HA -0.233 4.115 4.350 -0.003 0.000 0.260 347 E C -0.397 176.272 176.600 0.116 0.000 1.122 347 E CA 1.060 57.513 56.400 0.089 0.000 0.755 347 E CB -1.364 28.360 29.700 0.039 0.000 1.345 347 E HN 0.584 nan 8.360 nan 0.000 0.421 348 S N -0.431 115.309 115.700 0.066 0.000 2.549 348 S HA 0.185 4.653 4.470 -0.003 0.000 0.283 348 S C 1.512 176.153 174.600 0.067 0.000 1.320 348 S CA 0.367 58.605 58.200 0.063 0.000 1.058 348 S CB 1.016 64.179 63.200 -0.062 0.000 0.882 348 S HN 0.200 nan 8.310 nan 0.000 0.498 349 S N 3.897 119.635 115.700 0.064 0.000 2.419 349 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 349 S C 2.090 176.709 174.600 0.032 0.000 1.019 349 S CA 1.549 59.795 58.200 0.077 0.000 0.982 349 S CB -0.353 62.838 63.200 -0.015 0.000 0.789 349 S HN 0.800 nan 8.310 nan 0.000 0.490 350 S N 1.650 117.271 115.700 -0.131 0.000 2.400 350 S HA -0.034 4.434 4.470 -0.003 0.000 0.232 350 S C 1.716 176.115 174.600 -0.334 0.000 1.025 350 S CA 0.980 59.032 58.200 -0.246 0.000 0.993 350 S CB -0.400 62.508 63.200 -0.487 0.000 0.808 350 S HN 0.476 nan 8.310 nan 0.000 0.478 351 I N -0.016 120.273 120.570 -0.469 0.000 2.179 351 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 351 I C 2.038 177.978 176.117 -0.295 0.000 1.088 351 I CA 1.503 62.572 61.300 -0.384 0.000 1.357 351 I CB -0.393 37.322 38.000 -0.474 0.000 1.051 351 I HN 0.277 nan 8.210 nan 0.000 0.409 352 Y N 0.102 120.333 120.300 -0.115 0.000 2.220 352 Y HA -0.155 4.393 4.550 -0.004 0.000 0.291 352 Y C 2.467 178.335 175.900 -0.054 0.000 1.129 352 Y CA 0.825 58.840 58.100 -0.140 0.000 1.161 352 Y CB -0.225 38.174 38.460 -0.100 0.000 0.997 352 Y HN 0.018 nan 8.280 nan 0.000 0.522 353 I N -0.569 120.137 120.570 0.226 0.000 2.179 353 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 353 I C 2.295 178.520 176.117 0.180 0.000 1.088 353 I CA 1.385 62.852 61.300 0.278 0.000 1.357 353 I CB -1.487 36.672 38.000 0.266 0.000 1.051 353 I HN 0.122 nan 8.210 nan 0.000 0.409 354 S N 0.626 116.395 115.700 0.115 0.000 2.368 354 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 354 S C 1.955 176.587 174.600 0.052 0.000 1.030 354 S CA 1.224 59.491 58.200 0.111 0.000 0.999 354 S CB -0.177 63.131 63.200 0.180 0.000 0.844 354 S HN 0.427 nan 8.310 nan 0.000 0.459 355 K N 0.021 120.402 120.400 -0.032 0.000 2.097 355 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 355 K C 1.869 178.436 176.600 -0.055 0.000 1.049 355 K CA 1.360 57.592 56.287 -0.092 0.000 0.933 355 K CB -0.307 32.068 32.500 -0.208 0.000 0.717 355 K HN 0.452 nan 8.250 nan 0.000 0.442 356 Y N 0.988 121.310 120.300 0.038 0.000 2.181 356 Y HA -0.215 4.333 4.550 -0.003 0.000 0.288 356 Y C 2.112 178.007 175.900 -0.010 0.000 1.146 356 Y CA 0.786 58.897 58.100 0.018 0.000 1.164 356 Y CB -0.085 38.381 38.460 0.009 0.000 0.982 356 Y HN -0.014 nan 8.280 nan 0.000 0.515 357 L N -1.047 120.260 121.223 0.140 0.000 2.109 357 L HA -0.213 4.125 4.340 -0.003 0.000 0.207 357 L C 2.278 179.174 176.870 0.043 0.000 1.086 357 L CA 1.003 55.877 54.840 0.057 0.000 0.760 357 L CB -0.468 41.613 42.059 0.037 0.000 0.910 357 L HN 0.322 nan 8.230 nan 0.000 0.437 358 M N -0.247 119.381 119.600 0.047 0.000 2.108 358 M HA -0.227 4.251 4.480 -0.003 0.000 0.261 358 M C 1.614 177.935 176.300 0.036 0.000 1.066 358 M CA 1.570 56.890 55.300 0.033 0.000 1.107 358 M CB -0.477 32.129 32.600 0.011 0.000 1.356 358 M HN 0.164 nan 8.290 nan 0.000 0.406 359 D N 0.265 120.695 120.400 0.050 0.000 2.265 359 D HA -0.124 4.514 4.640 -0.003 0.000 0.208 359 D C 1.558 177.884 176.300 0.042 0.000 0.977 359 D CA 0.995 55.030 54.000 0.058 0.000 0.871 359 D CB -0.207 40.646 40.800 0.089 0.000 0.925 359 D HN 0.398 nan 8.370 nan 0.000 0.485 360 E N -0.508 119.709 120.200 0.028 0.000 2.479 360 E HA 0.178 4.526 4.350 -0.003 0.000 0.193 360 E C 1.231 177.818 176.600 -0.020 0.000 1.049 360 E CA 0.269 56.667 56.400 -0.003 0.000 0.870 360 E CB 0.562 30.246 29.700 -0.026 0.000 0.944 360 E HN 0.248 nan 8.360 nan 0.000 0.492 361 G N 1.670 110.467 108.800 -0.005 0.000 2.147 361 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.244 361 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.244 361 G C 0.475 175.340 174.900 -0.058 0.000 1.005 361 G CA 0.219 45.310 45.100 -0.016 0.000 0.713 361 G HN 0.480 nan 8.290 nan 0.000 0.515 362 A N -0.191 122.611 122.820 -0.030 0.000 2.407 362 A HA 0.592 4.910 4.320 -0.003 0.000 0.248 362 A C 0.282 177.921 177.584 0.092 0.000 1.082 362 A CA -0.010 52.007 52.037 -0.033 0.000 0.785 362 A CB 0.214 19.210 19.000 -0.005 0.000 1.020 362 A HN 0.628 nan 8.150 nan 0.000 0.489 363 H N 1.675 120.781 119.070 0.061 0.000 2.872 363 H HA 0.328 4.882 4.556 -0.003 0.000 0.273 363 H C -0.623 174.810 175.328 0.176 0.000 1.205 363 H CA -0.505 55.606 56.048 0.105 0.000 1.342 363 H CB 0.311 30.164 29.762 0.152 0.000 1.469 363 H HN 0.470 nan 8.280 nan 0.000 0.487 364 L N 4.208 125.560 121.223 0.216 0.000 2.326 364 L HA 0.226 4.564 4.340 -0.003 0.000 0.278 364 L C 0.354 177.297 176.870 0.122 0.000 1.092 364 L CA -0.255 54.693 54.840 0.180 0.000 0.810 364 L CB 0.680 42.802 42.059 0.106 0.000 1.153 364 L HN 0.632 nan 8.230 nan 0.000 0.439 365 H N 4.872 123.985 119.070 0.072 0.000 2.638 365 H HA 0.453 5.007 4.556 -0.003 0.000 0.317 365 H C -0.621 174.747 175.328 0.067 0.000 1.006 365 H CA -0.521 55.560 56.048 0.055 0.000 1.222 365 H CB 1.915 31.711 29.762 0.058 0.000 1.419 365 H HN 0.425 nan 8.280 nan 0.000 0.489 366 I N 3.997 124.625 120.570 0.096 0.000 2.354 366 I HA 0.129 4.297 4.170 -0.003 0.000 0.292 366 I C -0.820 175.365 176.117 0.114 0.000 0.989 366 I CA -0.759 60.596 61.300 0.091 0.000 1.188 366 I CB 1.187 39.172 38.000 -0.025 0.000 1.342 366 I HN 0.462 nan 8.210 nan 0.000 0.457 367 Y N 6.374 126.702 120.300 0.046 0.000 2.376 367 Y HA 0.485 5.033 4.550 -0.003 0.000 0.340 367 Y C -1.161 174.801 175.900 0.105 0.000 0.965 367 Y CA -0.632 57.489 58.100 0.035 0.000 1.078 367 Y CB 1.363 39.829 38.460 0.011 0.000 1.193 367 Y HN 0.529 nan 8.280 nan 0.000 0.452 368 D N 7.418 127.309 120.400 -0.850 0.000 2.934 368 D HA 0.282 4.920 4.640 -0.003 0.000 0.230 368 D C -2.399 173.218 176.300 -1.139 0.000 1.204 368 D CA -1.935 51.638 54.000 -0.713 0.000 0.873 368 D CB 3.316 44.041 40.800 -0.125 0.000 1.645 368 D HN 0.354 nan 8.370 nan 0.000 0.502 369 P HA -0.006 nan 4.420 nan 0.000 0.233 369 P C 0.744 177.702 177.300 -0.571 0.000 1.167 369 P CA 0.515 63.113 63.100 -0.836 0.000 0.770 369 P CB 0.706 31.865 31.700 -0.902 0.000 0.837 370 K N -1.147 118.971 120.400 -0.470 0.000 2.548 370 K HA 0.189 4.506 4.320 -0.003 0.000 0.209 370 K C 0.627 177.198 176.600 -0.049 0.000 1.420 370 K CA 0.116 56.300 56.287 -0.172 0.000 0.985 370 K CB -0.010 32.501 32.500 0.018 0.000 1.249 370 K HN -0.117 nan 8.250 nan 0.000 0.557 371 V N 4.437 124.344 119.914 -0.011 0.000 2.529 371 V HA 0.244 4.362 4.120 -0.003 0.000 0.292 371 V C -2.301 173.763 176.094 -0.050 0.000 1.028 371 V CA -1.389 60.932 62.300 0.035 0.000 1.074 371 V CB 0.671 32.567 31.823 0.121 0.000 0.958 371 V HN 0.358 nan 8.190 nan 0.000 0.481 372 P HA 0.189 nan 4.420 nan 0.000 0.271 372 P C 0.666 177.914 177.300 -0.087 0.000 1.216 372 P CA -0.512 62.553 63.100 -0.059 0.000 0.776 372 P CB 0.475 32.155 31.700 -0.033 0.000 0.881 373 R N 1.755 122.196 120.500 -0.099 0.000 2.120 373 R HA -0.181 4.157 4.340 -0.003 0.000 0.234 373 R C 0.974 177.204 176.300 -0.117 0.000 1.123 373 R CA 1.602 57.627 56.100 -0.125 0.000 0.975 373 R CB -0.728 29.510 30.300 -0.104 0.000 0.866 373 R HN 0.281 nan 8.270 nan 0.000 0.446 374 E N 0.779 120.931 120.200 -0.080 0.000 2.150 374 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 374 E C 1.928 178.492 176.600 -0.060 0.000 0.985 374 E CA 1.258 57.619 56.400 -0.065 0.000 0.814 374 E CB -0.083 29.591 29.700 -0.043 0.000 0.752 374 E HN 0.365 nan 8.360 nan 0.000 0.466 375 Q N 0.477 120.246 119.800 -0.052 0.000 2.123 375 Q HA -0.026 4.312 4.340 -0.003 0.000 0.199 375 Q C 1.855 177.823 176.000 -0.054 0.000 0.966 375 Q CA 1.220 57.011 55.803 -0.020 0.000 0.845 375 Q CB -0.119 28.634 28.738 0.024 0.000 0.907 375 Q HN 0.351 nan 8.270 nan 0.000 0.439 376 I N -0.695 119.766 120.570 -0.181 0.000 2.226 376 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 376 I C 2.009 177.981 176.117 -0.241 0.000 1.100 376 I CA 0.923 61.975 61.300 -0.413 0.000 1.374 376 I CB -0.343 37.253 38.000 -0.673 0.000 1.057 376 I HN 0.055 nan 8.210 nan 0.000 0.413 377 V N 0.377 120.189 119.914 -0.170 0.000 2.343 377 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 377 V C 2.434 178.482 176.094 -0.076 0.000 1.051 377 V CA 1.512 63.741 62.300 -0.119 0.000 1.036 377 V CB -0.356 31.407 31.823 -0.099 0.000 0.654 377 V HN 0.237 nan 8.190 nan 0.000 0.451 378 V N 0.110 119.993 119.914 -0.051 0.000 2.295 378 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 378 V C 2.281 178.370 176.094 -0.008 0.000 1.049 378 V CA 2.173 64.460 62.300 -0.022 0.000 1.024 378 V CB -0.675 31.145 31.823 -0.005 0.000 0.648 378 V HN 0.551 nan 8.190 nan 0.000 0.447 379 D N 0.080 120.492 120.400 0.020 0.000 2.144 379 D HA -0.100 4.538 4.640 -0.003 0.000 0.199 379 D C 1.821 178.134 176.300 0.021 0.000 0.984 379 D CA 1.220 55.255 54.000 0.059 0.000 0.834 379 D CB -0.098 40.833 40.800 0.219 0.000 0.955 379 D HN 0.357 nan 8.370 nan 0.000 0.465 380 L N 0.018 121.242 121.223 0.002 0.000 2.592 380 L HA 0.115 4.453 4.340 -0.003 0.000 0.227 380 L C 0.618 177.418 176.870 -0.117 0.000 1.127 380 L CA -0.012 54.803 54.840 -0.042 0.000 0.884 380 L CB 0.266 42.306 42.059 -0.031 0.000 1.065 380 L HN -0.226 nan 8.230 nan 0.000 0.457 381 S N -1.349 114.294 115.700 -0.095 0.000 2.616 381 S HA 0.347 4.815 4.470 -0.003 0.000 0.277 381 S C -0.152 174.407 174.600 -0.068 0.000 1.234 381 S CA -0.593 57.535 58.200 -0.121 0.000 1.028 381 S CB 0.793 63.955 63.200 -0.064 0.000 0.988 381 S HN 0.126 nan 8.310 nan 0.000 0.522 382 H N 2.760 121.819 119.070 -0.018 0.000 2.803 382 H HA 0.227 4.781 4.556 -0.003 0.000 0.330 382 H C -2.164 173.159 175.328 -0.009 0.000 1.057 382 H CA -1.802 54.237 56.048 -0.015 0.000 1.458 382 H CB -0.177 29.579 29.762 -0.010 0.000 1.470 382 H HN 0.322 nan 8.280 nan 0.000 0.560 383 P HA -0.076 nan 4.420 nan 0.000 0.263 383 P C 1.189 178.522 177.300 0.056 0.000 1.175 383 P CA 1.191 64.330 63.100 0.065 0.000 0.761 383 P CB 0.396 32.124 31.700 0.047 0.000 0.794 384 G N 1.167 109.993 108.800 0.042 0.000 2.451 384 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.253 384 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.253 384 G C 0.521 175.442 174.900 0.035 0.000 1.033 384 G CA 0.289 45.410 45.100 0.035 0.000 0.633 384 G HN 0.847 nan 8.290 nan 0.000 0.537 385 V N 0.121 120.065 119.914 0.049 0.000 2.425 385 V HA 0.705 4.823 4.120 -0.003 0.000 0.276 385 V C 1.639 177.748 176.094 0.024 0.000 1.017 385 V CA 1.591 63.918 62.300 0.046 0.000 1.062 385 V CB 0.023 31.895 31.823 0.081 0.000 0.997 385 V HN 1.306 nan 8.190 nan 0.000 0.476 386 S N 4.346 120.055 115.700 0.015 0.000 2.329 386 S HA 0.249 4.717 4.470 -0.003 0.000 0.215 386 S C 1.439 176.036 174.600 -0.005 0.000 1.031 386 S CA 1.385 59.588 58.200 0.004 0.000 0.985 386 S CB -0.131 63.071 63.200 0.004 0.000 0.917 386 S HN 1.663 nan 8.310 nan 0.000 0.441 387 E N 2.175 122.373 120.200 -0.004 0.000 1.964 387 E HA 0.409 4.757 4.350 -0.003 0.000 0.264 387 E C -0.641 175.952 176.600 -0.011 0.000 1.120 387 E CA -0.694 55.699 56.400 -0.012 0.000 1.061 387 E CB -0.709 28.985 29.700 -0.009 0.000 1.190 387 E HN 0.460 nan 8.360 nan 0.000 0.459 388 D N 1.040 121.426 120.400 -0.023 0.000 2.458 388 D HA -0.040 4.598 4.640 -0.003 0.000 0.243 388 D C 0.593 176.869 176.300 -0.041 0.000 1.146 388 D CA 0.217 54.196 54.000 -0.035 0.000 0.877 388 D CB 1.251 41.995 40.800 -0.093 0.000 1.176 388 D HN 0.484 nan 8.370 nan 0.000 0.461 389 D N 2.588 122.976 120.400 -0.019 0.000 2.103 389 D HA -0.141 4.497 4.640 -0.003 0.000 0.199 389 D C 1.741 178.024 176.300 -0.028 0.000 0.978 389 D CA 1.171 55.164 54.000 -0.011 0.000 0.829 389 D CB 0.228 41.038 40.800 0.016 0.000 0.981 389 D HN 0.453 nan 8.370 nan 0.000 0.464 390 Q N -0.172 119.600 119.800 -0.047 0.000 2.045 390 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 390 Q C 2.369 178.326 176.000 -0.071 0.000 0.991 390 Q CA 1.696 57.464 55.803 -0.059 0.000 0.851 390 Q CB -0.152 28.518 28.738 -0.112 0.000 0.911 390 Q HN 0.252 nan 8.270 nan 0.000 0.418 391 V N 0.167 120.017 119.914 -0.108 0.000 2.332 391 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 391 V C 2.359 178.402 176.094 -0.084 0.000 1.055 391 V CA 1.999 64.239 62.300 -0.099 0.000 1.038 391 V CB -0.712 31.045 31.823 -0.111 0.000 0.651 391 V HN 0.360 nan 8.190 nan 0.000 0.450 392 S N -0.586 115.071 115.700 -0.072 0.000 2.356 392 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 392 S C 2.190 176.748 174.600 -0.071 0.000 1.032 392 S CA 1.651 59.810 58.200 -0.067 0.000 1.005 392 S CB -0.196 62.974 63.200 -0.049 0.000 0.867 392 S HN 0.560 nan 8.310 nan 0.000 0.449 393 R N -0.004 120.466 120.500 -0.049 0.000 2.096 393 R HA 0.110 4.448 4.340 -0.003 0.000 0.235 393 R C 1.907 178.167 176.300 -0.066 0.000 1.127 393 R CA 1.506 57.582 56.100 -0.040 0.000 0.968 393 R CB -0.165 30.142 30.300 0.011 0.000 0.861 393 R HN 0.410 nan 8.270 nan 0.000 0.440 394 L N -0.653 120.550 121.223 -0.033 0.000 2.672 394 L HA 0.233 4.571 4.340 -0.003 0.000 0.236 394 L C -0.258 176.595 176.870 -0.027 0.000 1.092 394 L CA -0.196 54.667 54.840 0.037 0.000 0.887 394 L CB 1.104 43.213 42.059 0.083 0.000 1.168 394 L HN -0.135 nan 8.230 nan 0.000 0.502 395 V N 0.226 120.084 119.914 -0.094 0.000 2.384 395 V HA 0.382 4.500 4.120 -0.003 0.000 0.287 395 V C -0.229 175.741 176.094 -0.208 0.000 1.020 395 V CA -0.249 61.974 62.300 -0.128 0.000 0.850 395 V CB 1.690 33.449 31.823 -0.107 0.000 0.987 395 V HN 0.058 nan 8.190 nan 0.000 0.436 396 T N 6.005 120.371 114.554 -0.312 0.000 2.807 396 T HA 0.576 4.924 4.350 -0.003 0.000 0.279 396 T C -0.412 174.144 174.700 -0.240 0.000 0.993 396 T CA -0.387 61.493 62.100 -0.366 0.000 0.970 396 T CB 1.311 69.716 68.868 -0.773 0.000 0.950 396 T HN 0.291 nan 8.240 nan 0.000 0.441 397 I N 3.079 123.555 120.570 -0.157 0.000 2.304 397 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 397 I C 0.676 176.778 176.117 -0.026 0.000 1.018 397 I CA -0.423 60.817 61.300 -0.100 0.000 1.260 397 I CB 0.648 38.578 38.000 -0.117 0.000 1.390 397 I HN 0.537 nan 8.210 nan 0.000 0.475 398 S N 4.855 120.587 115.700 0.054 0.000 2.586 398 S HA 0.402 4.870 4.470 -0.003 0.000 0.274 398 S C 1.270 175.974 174.600 0.173 0.000 1.281 398 S CA -0.432 57.845 58.200 0.128 0.000 1.035 398 S CB 1.621 64.933 63.200 0.185 0.000 0.962 398 S HN 0.752 nan 8.310 nan 0.000 0.512 399 K N 0.766 121.250 120.400 0.139 0.000 2.361 399 K HA 0.168 4.486 4.320 -0.003 0.000 0.196 399 K C 0.153 176.869 176.600 0.194 0.000 1.039 399 K CA 1.361 57.738 56.287 0.148 0.000 1.001 399 K CB -0.597 31.947 32.500 0.072 0.000 0.795 399 K HN 0.916 nan 8.250 nan 0.000 0.495 400 D N -3.951 116.485 120.400 0.061 0.000 2.599 400 D HA 0.325 4.963 4.640 -0.003 0.000 0.252 400 D C -2.553 173.465 176.300 -0.471 0.000 1.232 400 D CA -1.467 52.361 54.000 -0.287 0.000 0.819 400 D CB 2.052 42.785 40.800 -0.112 0.000 1.401 400 D HN -0.163 nan 8.370 nan 0.000 0.429 401 P HA -0.064 nan 4.420 nan 0.000 0.221 401 P C 0.678 177.700 177.300 -0.465 0.000 1.150 401 P CA 0.950 63.641 63.100 -0.683 0.000 0.800 401 P CB -0.091 31.115 31.700 -0.825 0.000 0.787 402 Y N 0.415 120.599 120.300 -0.193 0.000 2.263 402 Y HA -0.086 4.462 4.550 -0.003 0.000 0.292 402 Y C 2.502 178.357 175.900 -0.076 0.000 1.130 402 Y CA 1.076 59.104 58.100 -0.118 0.000 1.179 402 Y CB -1.074 37.322 38.460 -0.106 0.000 0.998 402 Y HN 0.014 nan 8.280 nan 0.000 0.532 403 E N 0.053 120.290 120.200 0.062 0.000 2.058 403 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 403 E C 2.419 179.033 176.600 0.022 0.000 0.997 403 E CA 1.098 57.527 56.400 0.047 0.000 0.801 403 E CB -0.267 29.473 29.700 0.067 0.000 0.746 403 E HN 0.463 nan 8.360 nan 0.000 0.450 404 A N 0.285 123.117 122.820 0.019 0.000 1.908 404 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 404 A C 2.262 179.828 177.584 -0.030 0.000 1.181 404 A CA 1.438 53.503 52.037 0.046 0.000 0.627 404 A CB -0.539 18.498 19.000 0.062 0.000 0.818 404 A HN 0.413 nan 8.150 nan 0.000 0.445 405 C N -0.157 119.120 119.300 -0.039 0.000 2.696 405 C HA 0.135 4.593 4.460 -0.003 0.000 0.264 405 C C 0.818 175.807 174.990 -0.001 0.000 1.288 405 C CA -0.594 58.416 59.018 -0.012 0.000 1.717 405 C CB -1.219 26.518 27.740 -0.005 0.000 1.893 405 C HN 0.554 nan 8.230 nan 0.000 0.577 406 D N 0.696 121.086 120.400 -0.018 0.000 2.363 406 D HA 0.345 4.983 4.640 -0.003 0.000 0.263 406 D C 1.238 177.508 176.300 -0.050 0.000 1.258 406 D CA 1.495 55.487 54.000 -0.013 0.000 0.907 406 D CB 0.097 40.895 40.800 -0.004 0.000 1.107 406 D HN 0.514 nan 8.370 nan 0.000 0.495 407 G N 2.758 111.540 108.800 -0.031 0.000 2.143 407 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.248 407 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.248 407 G C 0.432 175.307 174.900 -0.043 0.000 0.991 407 G CA 0.298 45.373 45.100 -0.043 0.000 0.689 407 G HN 0.871 nan 8.290 nan 0.000 0.522 408 A N -0.495 122.313 122.820 -0.021 0.000 2.316 408 A HA 0.710 5.028 4.320 -0.003 0.000 0.284 408 A C 1.037 178.652 177.584 0.051 0.000 1.115 408 A CA 0.258 52.324 52.037 0.048 0.000 0.812 408 A CB 0.340 19.373 19.000 0.055 0.000 1.064 408 A HN 0.440 nan 8.150 nan 0.000 0.489 409 H N 0.690 119.805 119.070 0.075 0.000 2.448 409 H HA 0.267 4.821 4.556 -0.003 0.000 0.292 409 H C 0.729 176.173 175.328 0.194 0.000 1.035 409 H CA 1.324 57.444 56.048 0.120 0.000 1.349 409 H CB 0.456 30.276 29.762 0.096 0.000 1.425 409 H HN 0.751 nan 8.280 nan 0.000 0.539 410 A N 0.838 123.835 122.820 0.295 0.000 2.549 410 A HA 0.502 4.820 4.320 -0.003 0.000 0.297 410 A C -1.129 176.575 177.584 0.201 0.000 1.061 410 A CA -0.528 51.683 52.037 0.291 0.000 0.690 410 A CB 1.865 21.070 19.000 0.341 0.000 1.287 410 A HN -0.024 nan 8.150 nan 0.000 0.402 411 V N 1.714 121.728 119.914 0.166 0.000 2.384 411 V HA 0.501 4.619 4.120 -0.003 0.000 0.287 411 V C -0.543 175.637 176.094 0.142 0.000 1.020 411 V CA -0.489 61.871 62.300 0.101 0.000 0.850 411 V CB 1.441 33.281 31.823 0.029 0.000 0.987 411 V HN 0.658 nan 8.190 nan 0.000 0.436 412 V N 6.668 126.671 119.914 0.147 0.000 2.326 412 V HA 0.461 4.579 4.120 -0.003 0.000 0.281 412 V C -0.073 176.124 176.094 0.171 0.000 1.015 412 V CA -0.357 62.075 62.300 0.221 0.000 0.823 412 V CB 1.437 33.380 31.823 0.201 0.000 1.009 412 V HN 0.687 nan 8.190 nan 0.000 0.436 413 I N 4.133 124.814 120.570 0.184 0.000 2.312 413 I HA 0.218 4.386 4.170 -0.003 0.000 0.291 413 I C 0.649 176.872 176.117 0.177 0.000 1.031 413 I CA 0.041 61.413 61.300 0.120 0.000 1.293 413 I CB 1.048 39.112 38.000 0.108 0.000 1.403 413 I HN 0.662 nan 8.210 nan 0.000 0.484 414 C N 3.147 122.554 119.300 0.179 0.000 3.230 414 C HA 0.197 4.655 4.460 -0.003 0.000 0.300 414 C C 0.909 175.963 174.990 0.106 0.000 1.292 414 C CA 0.178 59.264 59.018 0.114 0.000 1.707 414 C CB -0.098 27.714 27.740 0.121 0.000 2.181 414 C HN 0.734 nan 8.230 nan 0.000 0.655 415 T N 1.687 116.382 114.554 0.236 0.000 2.886 415 T HA 0.205 4.553 4.350 -0.003 0.000 0.292 415 T C 0.160 174.979 174.700 0.197 0.000 1.012 415 T CA -0.183 62.009 62.100 0.153 0.000 0.982 415 T CB 1.382 70.361 68.868 0.184 0.000 1.018 415 T HN 0.331 nan 8.240 nan 0.000 0.451 416 E N 1.949 122.124 120.200 -0.042 0.000 2.424 416 E HA -0.025 4.323 4.350 -0.003 0.000 0.237 416 E C -0.865 175.672 176.600 -0.105 0.000 1.381 416 E CA -0.534 55.857 56.400 -0.014 0.000 1.587 416 E CB -0.310 29.344 29.700 -0.076 0.000 1.398 416 E HN 0.614 nan 8.360 nan 0.000 0.439 417 W N 1.621 122.808 121.300 -0.188 0.000 2.264 417 W HA 0.028 4.686 4.660 -0.003 0.000 0.331 417 W C 1.170 177.470 176.519 -0.365 0.000 1.364 417 W CA -0.285 56.812 57.345 -0.412 0.000 1.253 417 W CB 0.578 29.537 29.460 -0.834 0.000 1.215 417 W HN 0.129 nan 8.180 nan 0.000 0.561 418 D N 2.984 123.405 120.400 0.036 0.000 2.182 418 D HA -0.235 4.403 4.640 -0.003 0.000 0.201 418 D C 2.182 178.500 176.300 0.031 0.000 0.986 418 D CA 1.910 55.932 54.000 0.037 0.000 0.847 418 D CB -0.168 40.660 40.800 0.047 0.000 0.942 418 D HN 0.572 nan 8.370 nan 0.000 0.467 419 M N -1.188 118.388 119.600 -0.041 0.000 2.279 419 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 419 M C 1.571 177.944 176.300 0.121 0.000 1.062 419 M CA 1.225 56.518 55.300 -0.012 0.000 1.099 419 M CB -0.533 32.027 32.600 -0.065 0.000 1.394 419 M HN -0.215 nan 8.290 nan 0.000 0.426 420 F N 2.538 122.581 119.950 0.155 0.000 2.293 420 F HA -0.051 4.474 4.527 -0.003 0.000 0.300 420 F C 2.346 178.267 175.800 0.202 0.000 1.086 420 F CA 1.190 59.279 58.000 0.148 0.000 1.375 420 F CB -1.022 38.093 39.000 0.192 0.000 1.045 420 F HN 0.370 nan 8.300 nan 0.000 0.516 421 K N 0.295 120.897 120.400 0.336 0.000 2.432 421 K HA -0.052 4.266 4.320 -0.003 0.000 0.196 421 K C 1.067 177.827 176.600 0.266 0.000 1.038 421 K CA 1.240 57.696 56.287 0.282 0.000 0.986 421 K CB -0.362 32.244 32.500 0.177 0.000 0.782 421 K HN 0.236 nan 8.250 nan 0.000 0.485 422 E N 1.011 121.336 120.200 0.208 0.000 2.474 422 E HA 0.161 4.509 4.350 -0.003 0.000 0.195 422 E C -0.116 176.556 176.600 0.120 0.000 1.039 422 E CA -0.332 56.158 56.400 0.150 0.000 0.881 422 E CB 0.209 29.973 29.700 0.105 0.000 0.970 422 E HN 0.214 nan 8.360 nan 0.000 0.486 423 L N 1.447 122.707 121.223 0.062 0.000 2.482 423 L HA 0.026 4.364 4.340 -0.003 0.000 0.273 423 L C 0.600 177.398 176.870 -0.120 0.000 1.228 423 L CA -0.149 54.605 54.840 -0.144 0.000 0.827 423 L CB 0.264 41.974 42.059 -0.581 0.000 1.099 423 L HN -0.022 nan 8.230 nan 0.000 0.494 424 D N 0.419 120.842 120.400 0.038 0.000 2.453 424 D HA 0.050 4.688 4.640 -0.003 0.000 0.223 424 D C 0.519 176.857 176.300 0.063 0.000 1.183 424 D CA 0.135 54.188 54.000 0.088 0.000 0.933 424 D CB 0.257 41.102 40.800 0.075 0.000 1.038 424 D HN 0.271 nan 8.370 nan 0.000 0.513 425 Y N 1.458 121.882 120.300 0.205 0.000 2.439 425 Y HA -0.036 4.512 4.550 -0.003 0.000 0.292 425 Y C 2.246 178.365 175.900 0.365 0.000 1.130 425 Y CA 0.593 58.855 58.100 0.269 0.000 1.254 425 Y CB 0.251 38.823 38.460 0.186 0.000 1.000 425 Y HN 0.407 nan 8.280 nan 0.000 0.554 426 E N 0.473 120.879 120.200 0.344 0.000 2.072 426 E HA -0.235 4.113 4.350 -0.003 0.000 0.191 426 E C 2.375 179.066 176.600 0.152 0.000 0.985 426 E CA 0.973 57.500 56.400 0.212 0.000 0.801 426 E CB -0.017 29.751 29.700 0.114 0.000 0.750 426 E HN 0.312 nan 8.360 nan 0.000 0.452 427 R N 0.448 121.025 120.500 0.128 0.000 2.081 427 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 427 R C 2.259 178.645 176.300 0.142 0.000 1.131 427 R CA 1.431 57.576 56.100 0.075 0.000 0.960 427 R CB -0.280 30.014 30.300 -0.010 0.000 0.856 427 R HN 0.207 nan 8.270 nan 0.000 0.436 428 I N 0.398 121.113 120.570 0.241 0.000 2.179 428 I HA -0.317 3.851 4.170 -0.003 0.000 0.242 428 I C 2.668 178.954 176.117 0.281 0.000 1.088 428 I CA 1.421 62.884 61.300 0.272 0.000 1.357 428 I CB -0.572 37.594 38.000 0.276 0.000 1.051 428 I HN 0.363 nan 8.210 nan 0.000 0.409 429 H N 1.950 121.126 119.070 0.176 0.000 2.319 429 H HA -0.208 4.346 4.556 -0.003 0.000 0.297 429 H C 2.131 177.385 175.328 -0.123 0.000 1.097 429 H CA 1.872 57.824 56.048 -0.161 0.000 1.285 429 H CB -0.103 29.392 29.762 -0.445 0.000 1.368 429 H HN 0.188 nan 8.280 nan 0.000 0.495 430 K N -0.001 120.465 120.400 0.110 0.000 2.113 430 K HA -0.109 4.209 4.320 -0.003 0.000 0.208 430 K C 1.899 178.519 176.600 0.033 0.000 1.047 430 K CA 1.573 57.867 56.287 0.012 0.000 0.928 430 K CB 0.144 32.629 32.500 -0.025 0.000 0.716 430 K HN 0.180 nan 8.250 nan 0.000 0.446 431 K N -0.306 120.124 120.400 0.050 0.000 2.372 431 K HA 0.175 4.493 4.320 -0.003 0.000 0.200 431 K C 0.246 176.856 176.600 0.017 0.000 1.022 431 K CA 0.037 56.339 56.287 0.025 0.000 1.125 431 K CB 0.478 32.993 32.500 0.025 0.000 0.855 431 K HN 0.173 nan 8.250 nan 0.000 0.524 432 M N 1.354 120.971 119.600 0.029 0.000 2.274 432 M HA 0.215 4.693 4.480 -0.003 0.000 0.344 432 M C 0.249 176.509 176.300 -0.068 0.000 1.161 432 M CA -0.451 54.840 55.300 -0.015 0.000 1.126 432 M CB 0.866 33.464 32.600 -0.004 0.000 1.522 432 M HN -0.099 nan 8.290 nan 0.000 0.461 433 L N 2.886 124.021 121.223 -0.147 0.000 2.467 433 L HA 0.121 4.459 4.340 -0.003 0.000 0.270 433 L C 0.168 176.944 176.870 -0.157 0.000 1.205 433 L CA 0.029 54.742 54.840 -0.211 0.000 0.828 433 L CB 0.110 41.869 42.059 -0.499 0.000 1.101 433 L HN 0.494 nan 8.230 nan 0.000 0.479 434 K N 2.602 122.943 120.400 -0.099 0.000 2.221 434 K HA 0.511 4.829 4.320 -0.003 0.000 0.258 434 K C -2.226 174.379 176.600 0.008 0.000 0.944 434 K CA -1.734 54.509 56.287 -0.074 0.000 0.823 434 K CB 1.077 33.549 32.500 -0.047 0.000 1.113 434 K HN 0.371 nan 8.250 nan 0.000 0.431 435 P HA 0.274 nan 4.420 nan 0.000 0.275 435 P C -1.071 176.071 177.300 -0.263 0.000 1.227 435 P CA -0.519 62.473 63.100 -0.181 0.000 0.781 435 P CB 0.832 32.387 31.700 -0.242 0.000 0.906 436 A N 2.976 125.545 122.820 -0.418 0.000 2.260 436 A HA 0.621 4.939 4.320 -0.003 0.000 0.314 436 A C -0.786 176.604 177.584 -0.323 0.000 1.257 436 A CA -0.547 51.322 52.037 -0.280 0.000 0.871 436 A CB -0.024 18.705 19.000 -0.453 0.000 1.166 436 A HN 0.431 nan 8.150 nan 0.000 0.522 437 F N 1.437 121.375 119.950 -0.021 0.000 2.492 437 F HA 0.626 5.151 4.527 -0.003 0.000 0.327 437 F C 0.163 175.800 175.800 -0.271 0.000 1.079 437 F CA -0.532 57.339 58.000 -0.215 0.000 0.967 437 F CB 1.966 40.771 39.000 -0.325 0.000 1.169 437 F HN 0.340 nan 8.300 nan 0.000 0.472 438 I N 3.110 123.480 120.570 -0.333 0.000 2.418 438 I HA 0.318 4.486 4.170 -0.003 0.000 0.287 438 I C -1.320 174.495 176.117 -0.504 0.000 1.008 438 I CA -0.526 60.547 61.300 -0.378 0.000 1.104 438 I CB 1.346 39.040 38.000 -0.511 0.000 1.264 438 I HN 0.358 nan 8.210 nan 0.000 0.438 439 F N 3.994 123.947 119.950 0.007 0.000 2.347 439 F HA 0.274 4.799 4.527 -0.003 0.000 0.366 439 F C 0.229 176.153 175.800 0.208 0.000 1.107 439 F CA -0.758 57.279 58.000 0.061 0.000 1.058 439 F CB 0.885 39.817 39.000 -0.113 0.000 1.236 439 F HN 0.352 nan 8.300 nan 0.000 0.456 440 D N 2.630 123.217 120.400 0.311 0.000 2.428 440 D HA 0.237 4.875 4.640 -0.003 0.000 0.221 440 D C 0.971 177.406 176.300 0.225 0.000 1.123 440 D CA -0.210 53.924 54.000 0.224 0.000 0.869 440 D CB 1.435 42.307 40.800 0.121 0.000 1.032 440 D HN 0.698 nan 8.370 nan 0.000 0.506 441 G N 3.313 112.179 108.800 0.110 0.000 3.088 441 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.212 441 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.212 441 G C 1.049 175.830 174.900 -0.198 0.000 1.173 441 G CA -0.159 44.737 45.100 -0.339 0.000 0.779 441 G HN 0.341 nan 8.290 nan 0.000 0.540 442 R N -0.329 120.148 120.500 -0.039 0.000 2.539 442 R HA 0.161 4.499 4.340 -0.003 0.000 0.342 442 R C 0.430 176.734 176.300 0.007 0.000 0.941 442 R CA -0.485 55.599 56.100 -0.026 0.000 1.146 442 R CB 0.349 30.654 30.300 0.009 0.000 1.541 442 R HN 0.147 nan 8.270 nan 0.000 0.525 443 R N 0.366 120.887 120.500 0.036 0.000 3.641 443 R HA -0.106 4.232 4.340 -0.003 0.000 0.286 443 R C 1.096 177.427 176.300 0.052 0.000 1.153 443 R CA 1.006 57.133 56.100 0.045 0.000 0.775 443 R CB -2.951 27.358 30.300 0.014 0.000 1.215 443 R HN 0.255 nan 8.270 nan 0.000 0.474 444 V N -3.338 116.624 119.914 0.080 0.000 2.951 444 V HA 0.009 4.127 4.120 -0.003 0.000 0.255 444 V C 1.928 178.079 176.094 0.096 0.000 1.088 444 V CA 1.226 63.583 62.300 0.095 0.000 1.109 444 V CB -0.215 31.698 31.823 0.151 0.000 0.724 444 V HN 0.284 nan 8.190 nan 0.000 0.471 445 L N 0.403 121.682 121.223 0.094 0.000 2.629 445 L HA 0.311 4.649 4.340 -0.003 0.000 0.230 445 L C 0.123 177.065 176.870 0.120 0.000 1.151 445 L CA -0.272 54.615 54.840 0.078 0.000 0.924 445 L CB -0.636 41.413 42.059 -0.017 0.000 1.137 445 L HN 0.229 nan 8.230 nan 0.000 0.457 446 D N 1.286 121.722 120.400 0.060 0.000 2.571 446 D HA 0.202 4.840 4.640 -0.003 0.000 0.231 446 D C 1.355 177.644 176.300 -0.017 0.000 1.133 446 D CA 1.608 55.583 54.000 -0.042 0.000 0.862 446 D CB 0.820 41.590 40.800 -0.050 0.000 1.179 446 D HN 0.298 nan 8.370 nan 0.000 0.474 447 G N 1.455 110.218 108.800 -0.062 0.000 2.234 447 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 447 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 447 G C 0.872 175.795 174.900 0.038 0.000 0.987 447 G CA 0.285 45.379 45.100 -0.011 0.000 0.625 447 G HN 0.488 nan 8.290 nan 0.000 0.532 448 L N 0.344 121.618 121.223 0.086 0.000 2.667 448 L HA 0.318 4.656 4.340 -0.003 0.000 0.232 448 L C 2.068 179.006 176.870 0.113 0.000 1.138 448 L CA -0.141 54.747 54.840 0.080 0.000 0.921 448 L CB -0.319 41.757 42.059 0.028 0.000 1.180 448 L HN 0.332 nan 8.230 nan 0.000 0.487 449 H N 0.438 119.482 119.070 -0.043 0.000 2.326 449 H HA -0.098 4.456 4.556 -0.003 0.000 0.301 449 H C 1.605 176.922 175.328 -0.018 0.000 1.081 449 H CA 1.271 57.292 56.048 -0.045 0.000 1.334 449 H CB 0.387 30.130 29.762 -0.033 0.000 1.385 449 H HN 0.395 nan 8.280 nan 0.000 0.504 450 N N 0.995 119.770 118.700 0.125 0.000 2.069 450 N HA -0.171 4.567 4.740 -0.003 0.000 0.191 450 N C 1.868 177.413 175.510 0.058 0.000 1.031 450 N CA 0.952 54.045 53.050 0.072 0.000 0.852 450 N CB -0.468 38.052 38.487 0.055 0.000 1.018 450 N HN 0.509 nan 8.380 nan 0.000 0.423 451 E N 0.526 120.762 120.200 0.060 0.000 2.085 451 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 451 E C 1.965 178.615 176.600 0.084 0.000 0.994 451 E CA 0.744 57.183 56.400 0.065 0.000 0.801 451 E CB -0.023 29.716 29.700 0.066 0.000 0.743 451 E HN 0.277 nan 8.360 nan 0.000 0.453 452 L N 0.292 121.550 121.223 0.057 0.000 2.109 452 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 452 L C 2.644 179.613 176.870 0.165 0.000 1.086 452 L CA 1.051 55.955 54.840 0.107 0.000 0.760 452 L CB -0.288 41.689 42.059 -0.136 0.000 0.910 452 L HN 0.169 nan 8.230 nan 0.000 0.437 453 Q N -0.655 119.183 119.800 0.062 0.000 2.084 453 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 453 Q C 2.210 178.237 176.000 0.046 0.000 0.978 453 Q CA 2.019 57.846 55.803 0.041 0.000 0.844 453 Q CB -0.252 28.497 28.738 0.018 0.000 0.898 453 Q HN 0.432 nan 8.270 nan 0.000 0.426 454 T N 1.334 115.918 114.554 0.051 0.000 2.720 454 T HA -0.134 4.214 4.350 -0.003 0.000 0.268 454 T C 1.826 176.547 174.700 0.035 0.000 1.037 454 T CA 1.034 63.155 62.100 0.036 0.000 1.144 454 T CB -0.208 68.681 68.868 0.035 0.000 0.864 454 T HN 0.209 nan 8.240 nan 0.000 0.444 455 I N 0.348 120.966 120.570 0.080 0.000 2.264 455 I HA -0.061 4.107 4.170 -0.003 0.000 0.248 455 I C 2.072 178.236 176.117 0.079 0.000 1.111 455 I CA 1.403 62.751 61.300 0.080 0.000 1.382 455 I CB -0.238 37.889 38.000 0.212 0.000 1.060 455 I HN 0.522 nan 8.210 nan 0.000 0.418 456 G N -0.496 108.355 108.800 0.086 0.000 2.234 456 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.153 456 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.153 456 G C 0.091 174.854 174.900 -0.229 0.000 1.013 456 G CA -0.772 44.366 45.100 0.063 0.000 0.712 456 G HN 0.132 nan 8.290 nan 0.000 0.491 457 F N 1.491 121.336 119.950 -0.175 0.000 2.418 457 F HA 0.478 5.003 4.527 -0.003 0.000 0.341 457 F C 1.250 176.856 175.800 -0.323 0.000 1.120 457 F CA -0.034 57.764 58.000 -0.337 0.000 1.232 457 F CB 0.805 39.626 39.000 -0.297 0.000 1.175 457 F HN -0.031 nan 8.300 nan 0.000 0.569 458 Q N 2.849 122.505 119.800 -0.239 0.000 2.337 458 Q HA 0.309 4.647 4.340 -0.003 0.000 0.255 458 Q C -0.914 174.938 176.000 -0.247 0.000 0.997 458 Q CA -0.589 55.054 55.803 -0.267 0.000 0.925 458 Q CB 1.237 29.706 28.738 -0.449 0.000 1.212 458 Q HN 0.421 nan 8.270 nan 0.000 0.436 459 I N 2.610 123.032 120.570 -0.247 0.000 2.354 459 I HA 0.233 4.401 4.170 -0.003 0.000 0.292 459 I C -0.853 175.090 176.117 -0.291 0.000 0.989 459 I CA -0.026 61.044 61.300 -0.384 0.000 1.188 459 I CB 1.054 38.702 38.000 -0.585 0.000 1.342 459 I HN 0.497 nan 8.210 nan 0.000 0.457 460 E N 4.366 124.421 120.200 -0.242 0.000 2.288 460 E HA 0.573 4.921 4.350 -0.003 0.000 0.268 460 E C -1.149 175.521 176.600 0.116 0.000 0.885 460 E CA -0.899 55.492 56.400 -0.014 0.000 0.767 460 E CB 2.268 32.008 29.700 0.067 0.000 1.220 460 E HN 0.592 nan 8.360 nan 0.000 0.427 461 T N 1.011 115.690 114.554 0.210 0.000 2.883 461 T HA 0.450 4.798 4.350 -0.003 0.000 0.301 461 T C -0.791 174.030 174.700 0.202 0.000 1.158 461 T CA -0.800 61.442 62.100 0.236 0.000 1.007 461 T CB 0.821 69.826 68.868 0.229 0.000 1.186 461 T HN 0.511 nan 8.240 nan 0.000 0.499 462 I N 0.964 121.634 120.570 0.167 0.000 2.692 462 I HA 0.537 4.705 4.170 -0.003 0.000 0.284 462 I C 1.263 177.422 176.117 0.069 0.000 1.159 462 I CA 0.684 62.048 61.300 0.106 0.000 1.423 462 I CB 0.142 38.151 38.000 0.016 0.000 1.380 462 I HN 0.961 nan 8.210 nan 0.000 0.580 463 G N 3.682 112.519 108.800 0.061 0.000 2.143 463 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.248 463 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.248 463 G C 0.016 174.942 174.900 0.043 0.000 0.991 463 G CA 0.486 45.612 45.100 0.043 0.000 0.689 463 G HN 1.001 nan 8.290 nan 0.000 0.522 464 K N 0.086 120.525 120.400 0.063 0.000 2.507 464 K HA 0.494 4.812 4.320 -0.003 0.000 0.251 464 K C 0.147 176.791 176.600 0.074 0.000 0.943 464 K CA -0.947 55.376 56.287 0.060 0.000 0.794 464 K CB 1.126 33.667 32.500 0.069 0.000 1.188 464 K HN 0.140 nan 8.250 nan 0.000 0.428 465 K N 3.098 123.533 120.400 0.058 0.000 2.401 465 K HA 0.084 4.402 4.320 -0.003 0.000 0.278 465 K C -0.201 176.441 176.600 0.069 0.000 1.018 465 K CA -0.408 55.915 56.287 0.059 0.000 0.981 465 K CB 0.839 33.366 32.500 0.046 0.000 0.933 465 K HN 0.355 nan 8.250 nan 0.000 0.477 466 V N 0.000 119.957 119.914 0.072 0.000 2.409 466 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 466 V CA 0.000 62.345 62.300 0.075 0.000 1.235 466 V CB 0.000 31.873 31.823 0.083 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556