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 3itk_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMFEIKKICC IGAGYVGGPT CSVIAHMCPE IRVTVVDVNE SRINAWNSPT DATA SEQUENCE LPIYEPGLKE VVESCRGKNL FFSTNIDDAI KEADLVFISV NTPTKTYGMG DATA SEQUENCE KGRAADLKYI EACARRIVQN SNGYKIVTEK SAVPVRAAES IRRIFDANTK DATA SEQUENCE PNLNLQVLSN PEFLAEGTAI 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 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.211 58.200 0.019 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 M N 1.003 120.625 119.600 0.036 0.000 2.879 1 M HA 0.579 5.060 4.480 0.001 0.000 0.241 1 M C -0.113 176.222 176.300 0.057 0.000 1.523 1 M CA 0.245 55.564 55.300 0.032 0.000 1.195 1 M CB 0.077 32.692 32.600 0.025 0.000 1.277 1 M HN 0.656 nan 8.290 nan 0.000 0.557 2 F N 2.023 121.941 119.950 -0.054 0.000 2.396 2 F HA 0.447 4.975 4.527 0.001 0.000 0.343 2 F C -0.296 175.500 175.800 -0.006 0.000 1.104 2 F CA -0.429 57.538 58.000 -0.056 0.000 1.161 2 F CB 0.582 39.523 39.000 -0.098 0.000 1.146 2 F HN 0.131 nan 8.300 nan 0.000 0.522 3 E N 6.359 126.021 120.200 -0.898 0.000 2.165 3 E HA 0.342 4.692 4.350 0.001 0.000 0.266 3 E C -0.906 175.224 176.600 -0.782 0.000 0.889 3 E CA -0.729 55.317 56.400 -0.591 0.000 0.756 3 E CB 1.163 30.670 29.700 -0.322 0.000 1.131 3 E HN 0.606 nan 8.360 nan 0.000 0.411 4 I N 4.674 125.013 120.570 -0.386 0.000 2.452 4 I HA 0.017 4.188 4.170 0.001 0.000 0.287 4 I C 1.029 177.056 176.117 -0.150 0.000 1.079 4 I CA 0.584 61.767 61.300 -0.194 0.000 1.387 4 I CB 0.597 38.584 38.000 -0.023 0.000 1.404 4 I HN 0.507 nan 8.210 nan 0.000 0.522 5 K N 4.496 124.818 120.400 -0.130 0.000 2.436 5 K HA 0.262 4.583 4.320 0.001 0.000 0.198 5 K C -0.116 176.449 176.600 -0.058 0.000 1.174 5 K CA 0.252 56.484 56.287 -0.092 0.000 0.951 5 K CB 0.617 33.060 32.500 -0.096 0.000 1.040 5 K HN 0.393 nan 8.250 nan 0.000 0.536 6 K N 1.188 121.562 120.400 -0.043 0.000 2.426 6 K HA 0.447 4.767 4.320 0.001 0.000 0.254 6 K C -1.162 175.414 176.600 -0.040 0.000 0.936 6 K CA -0.360 55.906 56.287 -0.034 0.000 0.801 6 K CB 2.405 34.888 32.500 -0.027 0.000 1.139 6 K HN -0.097 nan 8.250 nan 0.000 0.424 7 I N 2.022 122.565 120.570 -0.044 0.000 2.433 7 I HA 0.320 4.490 4.170 0.001 0.000 0.292 7 I C -0.617 175.481 176.117 -0.031 0.000 1.001 7 I CA -0.999 60.267 61.300 -0.055 0.000 1.119 7 I CB 1.758 39.741 38.000 -0.029 0.000 1.289 7 I HN 0.615 nan 8.210 nan 0.000 0.438 8 C N 6.391 125.672 119.300 -0.033 0.000 2.379 8 C HA 0.658 5.119 4.460 0.001 0.000 0.323 8 C C -0.268 174.754 174.990 0.054 0.000 1.262 8 C CA -0.628 58.385 59.018 -0.008 0.000 1.581 8 C CB 0.472 28.199 27.740 -0.022 0.000 2.221 8 C HN 0.954 nan 8.230 nan 0.000 0.497 9 C N 8.158 127.494 119.300 0.059 0.000 2.293 9 C HA 0.598 5.058 4.460 0.001 0.000 0.323 9 C C -0.131 174.884 174.990 0.041 0.000 1.240 9 C CA -0.670 58.414 59.018 0.109 0.000 1.497 9 C CB -1.035 26.743 27.740 0.064 0.000 2.171 9 C HN 0.837 nan 8.230 nan 0.000 0.465 10 I N 6.431 127.038 120.570 0.062 0.000 2.308 10 I HA 0.519 4.690 4.170 0.001 0.000 0.293 10 I C 0.884 177.018 176.117 0.029 0.000 1.078 10 I CA 0.893 62.217 61.300 0.040 0.000 1.292 10 I CB 0.289 38.319 38.000 0.050 0.000 1.423 10 I HN 1.025 nan 8.210 nan 0.000 0.493 11 G N 4.530 113.338 108.800 0.013 0.000 3.305 11 G HA2 0.179 4.139 3.960 0.001 0.000 0.649 11 G HA3 0.179 4.139 3.960 0.001 0.000 0.649 11 G C -0.419 174.485 174.900 0.006 0.000 1.255 11 G CA -0.375 44.731 45.100 0.009 0.000 1.137 11 G HN 0.833 nan 8.290 nan 0.000 0.535 12 A N 1.533 124.385 122.820 0.053 0.000 3.003 12 A HA 0.785 5.105 4.320 0.001 0.000 0.301 12 A C 1.343 179.099 177.584 0.287 0.000 1.280 12 A CA 1.069 53.154 52.037 0.079 0.000 0.973 12 A CB -0.173 18.893 19.000 0.110 0.000 1.110 12 A HN 1.925 nan 8.150 nan 0.000 0.590 13 G N -1.451 107.462 108.800 0.189 0.000 2.630 13 G HA2 0.283 4.243 3.960 0.001 0.000 0.223 13 G HA3 0.283 4.243 3.960 0.001 0.000 0.223 13 G C 0.700 175.768 174.900 0.279 0.000 1.434 13 G CA -0.047 45.198 45.100 0.242 0.000 1.057 13 G HN 0.328 nan 8.290 nan 0.000 0.570 14 Y N -0.488 119.887 120.300 0.125 0.000 2.293 14 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 14 Y C 2.519 178.459 175.900 0.066 0.000 1.137 14 Y CA 1.796 59.958 58.100 0.105 0.000 1.202 14 Y CB -0.202 38.288 38.460 0.050 0.000 0.990 14 Y HN 0.002 nan 8.280 nan 0.000 0.537 15 V N -0.576 119.253 119.914 -0.143 0.000 2.283 15 V HA -0.050 4.070 4.120 0.001 0.000 0.239 15 V C 2.633 178.587 176.094 -0.233 0.000 1.035 15 V CA 1.661 63.797 62.300 -0.274 0.000 1.018 15 V CB -1.488 30.240 31.823 -0.158 0.000 0.658 15 V HN 0.438 nan 8.190 nan 0.000 0.459 16 G N 0.257 108.961 108.800 -0.159 0.000 2.440 16 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 16 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 16 G C 1.599 176.367 174.900 -0.220 0.000 1.154 16 G CA 1.200 46.182 45.100 -0.196 0.000 0.767 16 G HN 0.598 nan 8.290 nan 0.000 0.552 17 G N 1.611 110.303 108.800 -0.181 0.000 2.484 17 G HA2 -0.090 3.870 3.960 0.001 0.000 0.215 17 G HA3 -0.090 3.870 3.960 0.001 0.000 0.215 17 G C 0.080 174.857 174.900 -0.206 0.000 1.219 17 G CA 1.331 46.204 45.100 -0.378 0.000 0.791 17 G HN 0.411 nan 8.290 nan 0.000 0.550 18 P HA -0.034 nan 4.420 nan 0.000 0.215 18 P C 2.106 179.345 177.300 -0.101 0.000 1.153 18 P CA 1.880 64.959 63.100 -0.035 0.000 0.853 18 P CB -0.263 31.387 31.700 -0.082 0.000 0.788 19 T N -1.241 113.222 114.554 -0.153 0.000 2.684 19 T HA -0.183 4.167 4.350 0.001 0.000 0.267 19 T C 1.877 176.492 174.700 -0.141 0.000 1.036 19 T CA 1.494 63.515 62.100 -0.131 0.000 1.148 19 T CB -1.352 67.388 68.868 -0.213 0.000 0.863 19 T HN 0.144 nan 8.240 nan 0.000 0.436 20 C N 1.260 120.442 119.300 -0.197 0.000 2.435 20 C HA 0.006 4.466 4.460 0.001 0.000 0.279 20 C C 3.219 178.102 174.990 -0.177 0.000 1.321 20 C CA 0.541 59.453 59.018 -0.177 0.000 1.752 20 C CB -1.202 26.412 27.740 -0.210 0.000 1.959 20 C HN 0.537 nan 8.230 nan 0.000 0.500 21 S N 0.788 116.389 115.700 -0.164 0.000 2.368 21 S HA -0.139 4.332 4.470 0.001 0.000 0.225 21 S C 1.894 176.422 174.600 -0.119 0.000 1.030 21 S CA 1.517 59.649 58.200 -0.113 0.000 0.999 21 S CB -0.300 62.890 63.200 -0.015 0.000 0.844 21 S HN 0.503 nan 8.310 nan 0.000 0.459 22 V N 1.944 121.774 119.914 -0.139 0.000 2.427 22 V HA -0.117 4.004 4.120 0.001 0.000 0.248 22 V C 2.035 177.909 176.094 -0.365 0.000 1.051 22 V CA 1.315 63.487 62.300 -0.215 0.000 1.048 22 V CB -0.656 31.053 31.823 -0.191 0.000 0.666 22 V HN 0.434 nan 8.190 nan 0.000 0.456 23 I N 0.578 120.981 120.570 -0.280 0.000 2.208 23 I HA -0.271 3.899 4.170 0.001 0.000 0.245 23 I C 2.673 178.638 176.117 -0.253 0.000 1.097 23 I CA 1.601 62.733 61.300 -0.280 0.000 1.363 23 I CB -0.562 37.387 38.000 -0.084 0.000 1.051 23 I HN 0.298 nan 8.210 nan 0.000 0.413 24 A N 0.019 122.729 122.820 -0.184 0.000 1.877 24 A HA -0.313 4.007 4.320 0.001 0.000 0.216 24 A C 2.193 179.694 177.584 -0.140 0.000 1.186 24 A CA 2.135 54.078 52.037 -0.156 0.000 0.620 24 A CB -1.007 17.901 19.000 -0.153 0.000 0.822 24 A HN 0.524 nan 8.150 nan 0.000 0.443 25 H N -0.903 118.025 119.070 -0.238 0.000 2.387 25 H HA -0.055 4.502 4.556 0.001 0.000 0.299 25 H C 1.728 176.911 175.328 -0.242 0.000 1.099 25 H CA 2.186 58.104 56.048 -0.218 0.000 1.315 25 H CB -0.050 29.579 29.762 -0.221 0.000 1.380 25 H HN 0.318 nan 8.280 nan 0.000 0.513 26 M N -0.995 118.368 119.600 -0.394 0.000 2.510 26 M HA 0.111 4.592 4.480 0.001 0.000 0.256 26 M C 0.324 176.484 176.300 -0.233 0.000 1.132 26 M CA 0.296 55.346 55.300 -0.417 0.000 1.105 26 M CB -0.151 31.996 32.600 -0.754 0.000 1.375 26 M HN 0.260 nan 8.290 nan 0.000 0.477 27 C N 1.538 120.683 119.300 -0.258 0.000 3.169 27 C HA 0.315 4.775 4.460 0.001 0.000 0.232 27 C C -1.271 173.612 174.990 -0.179 0.000 1.316 27 C CA -0.987 57.866 59.018 -0.275 0.000 1.545 27 C CB -0.131 27.349 27.740 -0.433 0.000 1.785 27 C HN 0.216 nan 8.230 nan 0.000 0.454 28 P HA -0.174 nan 4.420 nan 0.000 0.221 28 P C 1.592 178.857 177.300 -0.059 0.000 1.145 28 P CA 1.427 64.475 63.100 -0.087 0.000 0.795 28 P CB 0.145 31.804 31.700 -0.068 0.000 0.775 29 E N -0.242 119.926 120.200 -0.053 0.000 2.489 29 E HA -0.016 4.335 4.350 0.001 0.000 0.193 29 E C 0.343 176.914 176.600 -0.047 0.000 1.057 29 E CA 0.211 56.591 56.400 -0.034 0.000 0.866 29 E CB -0.314 29.380 29.700 -0.010 0.000 0.916 29 E HN 0.272 nan 8.360 nan 0.000 0.500 30 I N 1.951 122.475 120.570 -0.076 0.000 2.377 30 I HA 0.281 4.451 4.170 0.001 0.000 0.293 30 I C 0.458 176.548 176.117 -0.045 0.000 0.987 30 I CA -0.875 60.380 61.300 -0.075 0.000 1.185 30 I CB 1.626 39.555 38.000 -0.118 0.000 1.341 30 I HN -0.152 nan 8.210 nan 0.000 0.455 31 R N 5.766 126.257 120.500 -0.015 0.000 2.265 31 R HA 0.532 4.872 4.340 0.001 0.000 0.314 31 R C -1.450 174.858 176.300 0.013 0.000 1.053 31 R CA -0.349 55.773 56.100 0.037 0.000 0.931 31 R CB 1.108 31.439 30.300 0.052 0.000 1.024 31 R HN 0.442 nan 8.270 nan 0.000 0.457 32 V N 4.076 123.998 119.914 0.014 0.000 2.407 32 V HA 0.282 4.402 4.120 0.001 0.000 0.291 32 V C -0.395 175.664 176.094 -0.059 0.000 1.018 32 V CA -0.655 61.617 62.300 -0.046 0.000 0.842 32 V CB 1.901 33.659 31.823 -0.109 0.000 0.996 32 V HN 0.778 nan 8.190 nan 0.000 0.426 33 T N 4.421 118.938 114.554 -0.061 0.000 2.809 33 T HA 0.467 4.817 4.350 0.001 0.000 0.296 33 T C -0.231 174.378 174.700 -0.152 0.000 1.015 33 T CA -0.370 61.681 62.100 -0.082 0.000 0.954 33 T CB 1.429 70.277 68.868 -0.034 0.000 0.950 33 T HN 0.316 nan 8.240 nan 0.000 0.450 34 V N 5.024 124.752 119.914 -0.310 0.000 2.406 34 V HA 0.532 4.653 4.120 0.001 0.000 0.272 34 V C 0.423 176.460 176.094 -0.095 0.000 1.043 34 V CA -0.637 61.509 62.300 -0.257 0.000 0.915 34 V CB 0.913 32.452 31.823 -0.474 0.000 0.988 34 V HN 0.774 nan 8.190 nan 0.000 0.466 35 V N 1.440 121.336 119.914 -0.031 0.000 2.864 35 V HA 0.864 4.985 4.120 0.001 0.000 0.314 35 V C -0.880 175.236 176.094 0.035 0.000 1.073 35 V CA -0.546 61.766 62.300 0.020 0.000 0.956 35 V CB 2.241 34.072 31.823 0.014 0.000 1.023 35 V HN 0.822 nan 8.190 nan 0.000 0.435 36 D N 0.954 121.388 120.400 0.056 0.000 2.706 36 D HA 0.225 4.866 4.640 0.001 0.000 0.225 36 D C 0.036 176.367 176.300 0.051 0.000 1.241 36 D CA -0.283 53.750 54.000 0.054 0.000 0.784 36 D CB 3.053 43.905 40.800 0.086 0.000 1.521 36 D HN 0.492 nan 8.370 nan 0.000 0.461 37 V N 2.762 122.696 119.914 0.032 0.000 2.667 37 V HA -0.041 4.080 4.120 0.001 0.000 0.252 37 V C 0.838 176.954 176.094 0.036 0.000 1.065 37 V CA 1.039 63.358 62.300 0.031 0.000 1.083 37 V CB -0.373 31.462 31.823 0.021 0.000 0.692 37 V HN 0.484 nan 8.190 nan 0.000 0.468 38 N N 1.520 120.243 118.700 0.038 0.000 2.434 38 N HA -0.047 4.694 4.740 0.001 0.000 0.273 38 N C 1.090 176.637 175.510 0.062 0.000 1.210 38 N CA 0.619 53.695 53.050 0.043 0.000 0.992 38 N CB 0.804 39.315 38.487 0.040 0.000 1.355 38 N HN 0.613 nan 8.380 nan 0.000 0.495 39 E N 1.942 122.173 120.200 0.052 0.000 2.118 39 E HA -0.203 4.147 4.350 0.001 0.000 0.195 39 E C 1.421 178.054 176.600 0.056 0.000 0.992 39 E CA 1.158 57.592 56.400 0.057 0.000 0.804 39 E CB 0.060 29.786 29.700 0.044 0.000 0.741 39 E HN 0.584 nan 8.360 nan 0.000 0.458 40 S N 0.028 115.752 115.700 0.040 0.000 2.370 40 S HA -0.218 4.253 4.470 0.001 0.000 0.226 40 S C 2.075 176.690 174.600 0.026 0.000 1.033 40 S CA 1.508 59.723 58.200 0.025 0.000 1.011 40 S CB -0.268 62.939 63.200 0.012 0.000 0.852 40 S HN 0.310 nan 8.310 nan 0.000 0.457 41 R N 0.083 120.615 120.500 0.053 0.000 2.073 41 R HA 0.012 4.352 4.340 0.001 0.000 0.229 41 R C 2.146 178.549 176.300 0.172 0.000 1.120 41 R CA 1.433 57.578 56.100 0.075 0.000 0.967 41 R CB -0.324 30.052 30.300 0.126 0.000 0.862 41 R HN 0.405 nan 8.270 nan 0.000 0.436 42 I N 2.127 122.822 120.570 0.207 0.000 2.208 42 I HA -0.277 3.894 4.170 0.001 0.000 0.245 42 I C 1.677 177.892 176.117 0.162 0.000 1.097 42 I CA 1.345 62.795 61.300 0.250 0.000 1.363 42 I CB -1.403 36.715 38.000 0.197 0.000 1.051 42 I HN 0.246 nan 8.210 nan 0.000 0.413 43 N N 1.277 120.033 118.700 0.093 0.000 2.149 43 N HA -0.131 4.609 4.740 0.001 0.000 0.188 43 N C 1.914 177.425 175.510 0.002 0.000 1.019 43 N CA 1.649 54.729 53.050 0.050 0.000 0.857 43 N CB -0.278 38.228 38.487 0.032 0.000 0.997 43 N HN 0.383 nan 8.380 nan 0.000 0.426 44 A N -0.059 122.735 122.820 -0.043 0.000 1.898 44 A HA -0.098 4.222 4.320 0.001 0.000 0.216 44 A C 2.058 179.505 177.584 -0.228 0.000 1.181 44 A CA 0.933 52.882 52.037 -0.147 0.000 0.620 44 A CB -1.108 17.765 19.000 -0.212 0.000 0.819 44 A HN 0.404 nan 8.150 nan 0.000 0.442 45 W N 0.440 121.566 121.300 -0.290 0.000 2.392 45 W HA -0.094 4.566 4.660 0.001 0.000 0.279 45 W C 1.520 177.716 176.519 -0.538 0.000 1.225 45 W CA 1.015 57.985 57.345 -0.626 0.000 1.233 45 W CB -0.075 28.629 29.460 -1.259 0.000 1.122 45 W HN 0.297 nan 8.180 nan 0.000 0.561 46 N N -0.062 118.607 118.700 -0.051 0.000 2.398 46 N HA -0.014 4.727 4.740 0.001 0.000 0.188 46 N C 0.511 176.024 175.510 0.005 0.000 1.122 46 N CA 0.716 53.782 53.050 0.027 0.000 0.866 46 N CB -0.053 38.497 38.487 0.105 0.000 0.970 46 N HN 0.037 nan 8.380 nan 0.000 0.462 47 S N 0.144 115.819 115.700 -0.042 0.000 2.745 47 S HA 0.489 4.960 4.470 0.001 0.000 0.292 47 S C -1.887 172.684 174.600 -0.048 0.000 1.133 47 S CA -1.034 57.142 58.200 -0.041 0.000 0.998 47 S CB 2.134 65.299 63.200 -0.059 0.000 1.087 47 S HN -0.141 nan 8.310 nan 0.000 0.551 48 P HA 0.176 nan 4.420 nan 0.000 0.245 48 P C -0.256 177.013 177.300 -0.052 0.000 1.212 48 P CA 0.436 63.516 63.100 -0.035 0.000 0.774 48 P CB -0.267 31.421 31.700 -0.021 0.000 0.999 49 T N 1.583 116.091 114.554 -0.077 0.000 3.053 49 T HA 0.365 4.715 4.350 0.001 0.000 0.363 49 T C 0.298 174.897 174.700 -0.168 0.000 1.239 49 T CA -0.482 61.560 62.100 -0.095 0.000 1.071 49 T CB 0.322 69.142 68.868 -0.081 0.000 1.089 49 T HN -0.101 nan 8.240 nan 0.000 0.527 50 L N 4.495 125.593 121.223 -0.209 0.000 2.461 50 L HA 0.217 4.558 4.340 0.001 0.000 0.272 50 L C -0.682 175.923 176.870 -0.441 0.000 1.197 50 L CA -1.620 52.967 54.840 -0.422 0.000 0.836 50 L CB 0.548 42.341 42.059 -0.442 0.000 1.105 50 L HN 0.327 nan 8.230 nan 0.000 0.477 51 P HA 0.031 nan 4.420 nan 0.000 0.236 51 P C -0.049 177.065 177.300 -0.309 0.000 1.177 51 P CA 0.926 63.758 63.100 -0.447 0.000 0.773 51 P CB 0.435 31.827 31.700 -0.513 0.000 0.878 52 I N 0.061 120.402 120.570 -0.380 0.000 2.436 52 I HA 0.207 4.377 4.170 0.001 0.000 0.289 52 I C -0.530 175.558 176.117 -0.049 0.000 1.010 52 I CA -1.892 59.329 61.300 -0.132 0.000 1.098 52 I CB 1.030 39.008 38.000 -0.036 0.000 1.266 52 I HN -0.143 nan 8.210 nan 0.000 0.434 53 Y N 6.256 126.523 120.300 -0.055 0.000 2.350 53 Y HA 0.452 5.002 4.550 0.001 0.000 0.340 53 Y C -0.237 175.683 175.900 0.033 0.000 1.006 53 Y CA 0.046 58.130 58.100 -0.027 0.000 1.166 53 Y CB 0.634 39.080 38.460 -0.022 0.000 1.168 53 Y HN 0.465 nan 8.280 nan 0.000 0.502 54 E N 7.906 127.647 120.200 -0.765 0.000 2.278 54 E HA 0.283 4.633 4.350 0.001 0.000 0.272 54 E C -2.827 173.349 176.600 -0.706 0.000 0.890 54 E CA -2.294 53.746 56.400 -0.600 0.000 0.770 54 E CB 1.979 31.593 29.700 -0.145 0.000 1.212 54 E HN 0.473 nan 8.360 nan 0.000 0.415 55 P HA 0.009 nan 4.420 nan 0.000 0.261 55 P C 0.859 178.072 177.300 -0.145 0.000 1.173 55 P CA 1.224 64.168 63.100 -0.259 0.000 0.760 55 P CB 0.437 32.082 31.700 -0.092 0.000 0.783 56 G N 2.122 110.871 108.800 -0.085 0.000 2.253 56 G HA2 -0.344 3.617 3.960 0.001 0.000 0.251 56 G HA3 -0.344 3.617 3.960 0.001 0.000 0.251 56 G C 0.712 175.567 174.900 -0.075 0.000 0.998 56 G CA 0.363 45.425 45.100 -0.063 0.000 0.621 56 G HN 0.561 nan 8.290 nan 0.000 0.524 57 L N 1.255 122.429 121.223 -0.082 0.000 2.044 57 L HA 0.305 4.645 4.340 0.001 0.000 0.205 57 L C 2.595 179.459 176.870 -0.009 0.000 1.075 57 L CA 3.112 57.930 54.840 -0.037 0.000 0.747 57 L CB -0.643 41.405 42.059 -0.018 0.000 0.903 57 L HN 0.379 nan 8.230 nan 0.000 0.435 58 K N -0.575 119.817 120.400 -0.012 0.000 2.044 58 K HA -0.264 4.056 4.320 0.001 0.000 0.210 58 K C 1.900 178.494 176.600 -0.010 0.000 1.049 58 K CA 2.033 58.323 56.287 0.005 0.000 0.927 58 K CB -0.034 32.478 32.500 0.020 0.000 0.713 58 K HN 0.312 nan 8.250 nan 0.000 0.443 59 E N 0.310 120.490 120.200 -0.033 0.000 2.058 59 E HA -0.154 4.196 4.350 0.001 0.000 0.194 59 E C 1.990 178.521 176.600 -0.115 0.000 0.997 59 E CA 1.243 57.609 56.400 -0.057 0.000 0.801 59 E CB -0.352 29.311 29.700 -0.061 0.000 0.746 59 E HN 0.109 nan 8.360 nan 0.000 0.450 60 V N 0.257 120.069 119.914 -0.171 0.000 2.261 60 V HA -0.244 3.876 4.120 0.001 0.000 0.246 60 V C 2.292 178.306 176.094 -0.133 0.000 1.047 60 V CA 1.557 63.680 62.300 -0.295 0.000 1.015 60 V CB -0.569 31.087 31.823 -0.278 0.000 0.642 60 V HN 0.124 nan 8.190 nan 0.000 0.446 61 V N -0.202 119.703 119.914 -0.015 0.000 2.295 61 V HA -0.281 3.839 4.120 0.001 0.000 0.246 61 V C 2.403 178.528 176.094 0.050 0.000 1.049 61 V CA 2.186 64.535 62.300 0.082 0.000 1.024 61 V CB -0.654 31.284 31.823 0.192 0.000 0.648 61 V HN 0.615 nan 8.190 nan 0.000 0.447 62 E N 0.377 120.589 120.200 0.020 0.000 2.204 62 E HA -0.150 4.201 4.350 0.001 0.000 0.194 62 E C 2.262 178.863 176.600 0.002 0.000 0.989 62 E CA 1.294 57.703 56.400 0.013 0.000 0.824 62 E CB -0.157 29.548 29.700 0.007 0.000 0.756 62 E HN 0.756 nan 8.360 nan 0.000 0.477 63 S N -0.165 115.531 115.700 -0.007 0.000 2.481 63 S HA -0.092 4.378 4.470 0.001 0.000 0.231 63 S C 1.997 176.613 174.600 0.028 0.000 0.996 63 S CA 0.838 59.050 58.200 0.021 0.000 0.942 63 S CB -0.218 63.011 63.200 0.048 0.000 0.768 63 S HN 0.495 nan 8.310 nan 0.000 0.520 64 C N -1.001 118.297 119.300 -0.003 0.000 4.259 64 C HA 0.495 4.956 4.460 0.001 0.000 0.404 64 C C 0.691 175.595 174.990 -0.143 0.000 1.673 64 C CA -0.941 58.046 59.018 -0.053 0.000 2.002 64 C CB -1.165 26.556 27.740 -0.032 0.000 3.094 64 C HN 0.470 nan 8.230 nan 0.000 0.681 65 R N 1.644 122.088 120.500 -0.094 0.000 2.538 65 R HA 0.419 4.759 4.340 0.001 0.000 0.282 65 R C 1.512 177.683 176.300 -0.216 0.000 1.009 65 R CA 1.850 57.869 56.100 -0.136 0.000 1.063 65 R CB -0.086 30.253 30.300 0.066 0.000 0.945 65 R HN 1.222 nan 8.270 nan 0.000 0.414 66 G N 3.459 111.968 108.800 -0.486 0.000 2.253 66 G HA2 -0.327 3.633 3.960 0.001 0.000 0.251 66 G HA3 -0.327 3.633 3.960 0.001 0.000 0.251 66 G C 0.698 175.435 174.900 -0.271 0.000 0.998 66 G CA 0.563 45.460 45.100 -0.338 0.000 0.621 66 G HN 0.639 nan 8.290 nan 0.000 0.524 67 K N 0.085 120.305 120.400 -0.299 0.000 2.102 67 K HA 0.115 4.436 4.320 0.001 0.000 0.208 67 K C 1.830 178.365 176.600 -0.108 0.000 1.027 67 K CA 1.142 57.356 56.287 -0.121 0.000 0.958 67 K CB -0.156 32.294 32.500 -0.083 0.000 0.819 67 K HN 0.438 nan 8.250 nan 0.000 0.453 68 N N 0.271 118.840 118.700 -0.219 0.000 2.143 68 N HA 0.039 4.780 4.740 0.001 0.000 0.222 68 N C -0.439 174.928 175.510 -0.239 0.000 1.264 68 N CA -0.186 52.809 53.050 -0.091 0.000 0.897 68 N CB 0.299 38.760 38.487 -0.042 0.000 1.092 68 N HN 0.019 nan 8.380 nan 0.000 0.516 69 L N 0.905 121.793 121.223 -0.558 0.000 2.296 69 L HA 0.670 5.010 4.340 0.001 0.000 0.286 69 L C -1.669 174.649 176.870 -0.921 0.000 1.023 69 L CA -0.612 53.902 54.840 -0.543 0.000 0.812 69 L CB 0.680 42.522 42.059 -0.362 0.000 1.223 69 L HN -0.059 nan 8.230 nan 0.000 0.421 70 F N 4.545 124.280 119.950 -0.358 0.000 2.588 70 F HA 0.592 5.119 4.527 0.001 0.000 0.310 70 F C -0.898 174.599 175.800 -0.505 0.000 1.082 70 F CA -0.403 57.441 58.000 -0.260 0.000 0.929 70 F CB 1.889 40.811 39.000 -0.130 0.000 1.254 70 F HN 0.185 nan 8.300 nan 0.000 0.455 71 F N 1.350 121.381 119.950 0.135 0.000 2.493 71 F HA 0.650 5.177 4.527 0.001 0.000 0.329 71 F C 0.041 175.893 175.800 0.086 0.000 1.126 71 F CA -0.637 57.390 58.000 0.046 0.000 0.937 71 F CB 2.144 41.166 39.000 0.037 0.000 1.146 71 F HN 0.378 nan 8.300 nan 0.000 0.442 72 S N 0.252 116.070 115.700 0.198 0.000 2.579 72 S HA 0.425 4.895 4.470 0.001 0.000 0.272 72 S C 0.320 174.979 174.600 0.098 0.000 1.141 72 S CA -0.156 58.123 58.200 0.130 0.000 0.843 72 S CB 1.478 64.722 63.200 0.073 0.000 1.122 72 S HN 0.739 nan 8.310 nan 0.000 0.468 73 T N 0.121 114.723 114.554 0.079 0.000 3.107 73 T HA 0.205 4.555 4.350 0.001 0.000 0.249 73 T C 0.493 175.216 174.700 0.039 0.000 1.096 73 T CA 0.035 62.171 62.100 0.060 0.000 1.012 73 T CB -0.464 68.438 68.868 0.057 0.000 0.977 73 T HN 0.396 nan 8.240 nan 0.000 0.527 74 N N 1.573 120.290 118.700 0.029 0.000 2.968 74 N HA 0.269 5.009 4.740 0.001 0.000 0.271 74 N C 0.820 176.334 175.510 0.006 0.000 1.174 74 N CA -0.481 52.577 53.050 0.013 0.000 1.096 74 N CB -0.560 37.927 38.487 0.000 0.000 1.403 74 N HN 0.438 nan 8.380 nan 0.000 0.522 75 I N 0.353 120.931 120.570 0.013 0.000 2.179 75 I HA -0.254 3.916 4.170 0.001 0.000 0.242 75 I C 1.316 177.434 176.117 0.002 0.000 1.088 75 I CA 0.938 62.245 61.300 0.011 0.000 1.357 75 I CB 0.059 38.071 38.000 0.020 0.000 1.051 75 I HN 0.278 nan 8.210 nan 0.000 0.409 76 D N 0.765 121.166 120.400 0.002 0.000 2.117 76 D HA -0.177 4.463 4.640 0.001 0.000 0.197 76 D C 1.800 178.091 176.300 -0.015 0.000 0.987 76 D CA 1.245 55.243 54.000 -0.004 0.000 0.829 76 D CB -0.344 40.455 40.800 -0.001 0.000 0.961 76 D HN 0.291 nan 8.370 nan 0.000 0.460 77 D N 0.231 120.620 120.400 -0.018 0.000 2.149 77 D HA -0.028 4.613 4.640 0.001 0.000 0.201 77 D C 2.032 178.310 176.300 -0.037 0.000 0.972 77 D CA 0.955 54.937 54.000 -0.030 0.000 0.835 77 D CB -0.147 40.632 40.800 -0.035 0.000 0.966 77 D HN 0.093 nan 8.370 nan 0.000 0.476 78 A N 0.911 123.711 122.820 -0.034 0.000 1.883 78 A HA -0.172 4.148 4.320 0.001 0.000 0.217 78 A C 2.377 179.940 177.584 -0.034 0.000 1.186 78 A CA 1.040 53.054 52.037 -0.038 0.000 0.624 78 A CB -0.768 18.215 19.000 -0.029 0.000 0.822 78 A HN 0.200 nan 8.150 nan 0.000 0.444 79 I N -0.593 119.961 120.570 -0.027 0.000 2.179 79 I HA -0.300 3.870 4.170 0.001 0.000 0.242 79 I C 2.530 178.622 176.117 -0.041 0.000 1.088 79 I CA 1.736 63.017 61.300 -0.032 0.000 1.357 79 I CB -0.346 37.639 38.000 -0.024 0.000 1.051 79 I HN 0.302 nan 8.210 nan 0.000 0.409 80 K N 0.711 121.089 120.400 -0.037 0.000 2.034 80 K HA -0.254 4.066 4.320 0.001 0.000 0.214 80 K C 1.984 178.564 176.600 -0.034 0.000 1.051 80 K CA 1.985 58.249 56.287 -0.037 0.000 0.931 80 K CB -0.227 32.253 32.500 -0.032 0.000 0.715 80 K HN 0.407 nan 8.250 nan 0.000 0.446 81 E N 0.281 120.461 120.200 -0.034 0.000 2.274 81 E HA -0.023 4.327 4.350 0.001 0.000 0.194 81 E C 0.302 176.892 176.600 -0.017 0.000 0.996 81 E CA 0.023 56.406 56.400 -0.027 0.000 0.840 81 E CB 0.104 29.779 29.700 -0.040 0.000 0.772 81 E HN 0.257 nan 8.360 nan 0.000 0.491 82 A N 1.541 124.346 122.820 -0.026 0.000 2.477 82 A HA -0.025 4.296 4.320 0.001 0.000 0.246 82 A C 0.451 178.039 177.584 0.006 0.000 1.078 82 A CA -0.160 51.863 52.037 -0.023 0.000 0.770 82 A CB 0.359 19.331 19.000 -0.046 0.000 1.011 82 A HN 0.006 nan 8.150 nan 0.000 0.494 83 D N 0.186 120.616 120.400 0.049 0.000 2.240 83 D HA 0.041 4.681 4.640 0.001 0.000 0.206 83 D C 0.207 176.549 176.300 0.070 0.000 0.963 83 D CA 0.828 54.932 54.000 0.174 0.000 0.863 83 D CB 0.241 41.218 40.800 0.294 0.000 0.973 83 D HN 0.343 nan 8.370 nan 0.000 0.501 84 L N 1.449 122.652 121.223 -0.032 0.000 2.409 84 L HA 0.373 4.714 4.340 0.001 0.000 0.272 84 L C -1.510 175.229 176.870 -0.217 0.000 0.980 84 L CA -0.590 54.156 54.840 -0.156 0.000 0.826 84 L CB 2.082 44.012 42.059 -0.215 0.000 1.268 84 L HN -0.356 nan 8.230 nan 0.000 0.407 85 V N 5.676 125.457 119.914 -0.221 0.000 2.378 85 V HA 0.399 4.519 4.120 0.001 0.000 0.288 85 V C -0.335 175.672 176.094 -0.144 0.000 1.016 85 V CA -0.519 61.694 62.300 -0.145 0.000 0.840 85 V CB 1.432 33.218 31.823 -0.062 0.000 0.994 85 V HN 0.515 nan 8.190 nan 0.000 0.431 86 F N 4.705 124.652 119.950 -0.005 0.000 2.410 86 F HA 0.508 5.035 4.527 0.001 0.000 0.348 86 F C 0.488 176.287 175.800 -0.001 0.000 1.106 86 F CA -0.669 57.330 58.000 -0.002 0.000 1.163 86 F CB 1.009 40.000 39.000 -0.014 0.000 1.129 86 F HN 0.276 nan 8.300 nan 0.000 0.516 87 I N 2.687 123.388 120.570 0.217 0.000 2.307 87 I HA 0.168 4.338 4.170 0.001 0.000 0.289 87 I C 0.367 176.540 176.117 0.093 0.000 1.021 87 I CA -0.040 61.335 61.300 0.124 0.000 1.224 87 I CB 1.192 39.246 38.000 0.089 0.000 1.376 87 I HN 0.528 nan 8.210 nan 0.000 0.470 88 S N 6.421 122.156 115.700 0.058 0.000 2.740 88 S HA 0.274 4.744 4.470 0.001 0.000 0.244 88 S C -0.235 174.370 174.600 0.009 0.000 1.101 88 S CA -0.568 57.638 58.200 0.011 0.000 1.123 88 S CB -0.096 63.082 63.200 -0.036 0.000 1.012 88 S HN 0.422 nan 8.310 nan 0.000 0.491 89 V N 0.322 120.251 119.914 0.025 0.000 2.973 89 V HA 0.649 4.769 4.120 0.001 0.000 0.314 89 V C 0.154 176.269 176.094 0.035 0.000 1.066 89 V CA -1.198 61.110 62.300 0.014 0.000 1.021 89 V CB 0.726 32.571 31.823 0.036 0.000 1.076 89 V HN 0.405 nan 8.190 nan 0.000 0.462 90 N N 2.024 120.733 118.700 0.014 0.000 2.441 90 N HA 0.175 4.915 4.740 0.001 0.000 0.251 90 N C 0.306 175.918 175.510 0.170 0.000 1.242 90 N CA 0.760 53.852 53.050 0.069 0.000 0.898 90 N CB 0.854 39.369 38.487 0.046 0.000 1.100 90 N HN 1.064 nan 8.380 nan 0.000 0.443 91 T N -1.818 112.799 114.554 0.105 0.000 3.331 91 T HA 0.312 4.662 4.350 0.001 0.000 0.381 91 T C -2.577 172.151 174.700 0.047 0.000 1.656 91 T CA -1.748 60.403 62.100 0.084 0.000 1.453 91 T CB 0.904 69.793 68.868 0.035 0.000 1.066 91 T HN 0.232 nan 8.240 nan 0.000 0.655 92 P HA 0.187 nan 4.420 nan 0.000 0.270 92 P C -0.006 177.270 177.300 -0.041 0.000 1.223 92 P CA -0.032 63.081 63.100 0.022 0.000 0.785 92 P CB 0.456 32.188 31.700 0.054 0.000 0.923 93 T N 2.274 116.796 114.554 -0.054 0.000 2.916 93 T HA 0.083 4.434 4.350 0.001 0.000 0.303 93 T C 0.584 175.196 174.700 -0.146 0.000 1.025 93 T CA -0.237 61.808 62.100 -0.092 0.000 1.142 93 T CB 0.018 68.846 68.868 -0.067 0.000 0.947 93 T HN 0.247 nan 8.240 nan 0.000 0.544 94 K N 1.966 122.244 120.400 -0.203 0.000 2.485 94 K HA 0.066 4.387 4.320 0.001 0.000 0.277 94 K C 1.387 177.821 176.600 -0.276 0.000 0.990 94 K CA 0.094 56.205 56.287 -0.293 0.000 0.994 94 K CB 0.329 32.652 32.500 -0.295 0.000 0.906 94 K HN 0.765 nan 8.250 nan 0.000 0.488 95 T N -0.926 113.383 114.554 -0.408 0.000 3.054 95 T HA 0.125 4.475 4.350 0.001 0.000 0.255 95 T C -0.341 174.255 174.700 -0.174 0.000 1.035 95 T CA -0.254 61.694 62.100 -0.253 0.000 0.941 95 T CB -0.253 68.510 68.868 -0.175 0.000 1.026 95 T HN 0.587 nan 8.240 nan 0.000 0.533 96 Y N -2.121 118.161 120.300 -0.030 0.000 2.677 96 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 96 Y C 0.339 176.221 175.900 -0.030 0.000 1.196 96 Y CA -1.563 56.523 58.100 -0.022 0.000 1.059 96 Y CB 0.690 39.142 38.460 -0.014 0.000 1.315 96 Y HN 0.441 nan 8.280 nan 0.000 0.455 97 G N 0.927 109.883 108.800 0.260 0.000 2.632 97 G HA2 -0.048 3.913 3.960 0.001 0.000 0.224 97 G HA3 -0.048 3.913 3.960 0.001 0.000 0.224 97 G C -0.803 174.143 174.900 0.077 0.000 1.341 97 G CA -0.587 44.614 45.100 0.168 0.000 0.880 97 G HN 0.769 nan 8.290 nan 0.000 0.566 98 M N 1.530 121.172 119.600 0.071 0.000 2.327 98 M HA 0.371 4.851 4.480 0.001 0.000 0.353 98 M C 1.666 177.961 176.300 -0.009 0.000 1.539 98 M CA 1.509 56.857 55.300 0.080 0.000 1.039 98 M CB -0.753 31.919 32.600 0.120 0.000 1.967 98 M HN 2.545 nan 8.290 nan 0.000 0.459 99 G N 2.953 111.747 108.800 -0.010 0.000 2.136 99 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 99 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 99 G C 0.304 175.034 174.900 -0.282 0.000 0.989 99 G CA 0.362 45.262 45.100 -0.332 0.000 0.682 99 G HN 0.759 nan 8.290 nan 0.000 0.522 100 K N 0.326 120.657 120.400 -0.114 0.000 2.477 100 K HA 0.297 4.617 4.320 0.001 0.000 0.275 100 K C 1.674 178.230 176.600 -0.073 0.000 1.054 100 K CA 1.458 57.695 56.287 -0.083 0.000 1.135 100 K CB -0.539 31.960 32.500 -0.002 0.000 0.854 100 K HN 1.593 nan 8.250 nan 0.000 0.484 101 G N 3.833 112.580 108.800 -0.088 0.000 2.179 101 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 101 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 101 G C 0.675 175.546 174.900 -0.049 0.000 0.977 101 G CA 0.575 45.645 45.100 -0.049 0.000 0.641 101 G HN 0.752 nan 8.290 nan 0.000 0.533 102 R N -0.568 119.867 120.500 -0.108 0.000 3.350 102 R HA 0.527 4.867 4.340 0.001 0.000 0.148 102 R C 1.347 177.541 176.300 -0.177 0.000 0.732 102 R CA 0.286 56.338 56.100 -0.079 0.000 1.152 102 R CB -0.085 30.220 30.300 0.008 0.000 1.613 102 R HN 0.690 nan 8.270 nan 0.000 0.529 103 A N 1.995 124.528 122.820 -0.478 0.000 2.445 103 A HA 0.559 4.879 4.320 0.001 0.000 0.242 103 A C 0.190 177.625 177.584 -0.247 0.000 1.075 103 A CA 0.057 51.744 52.037 -0.584 0.000 0.777 103 A CB 0.212 18.540 19.000 -1.120 0.000 1.013 103 A HN 0.394 nan 8.150 nan 0.000 0.493 104 A N 1.698 124.445 122.820 -0.121 0.000 2.388 104 A HA 0.465 4.786 4.320 0.001 0.000 0.257 104 A C 0.018 177.546 177.584 -0.094 0.000 1.095 104 A CA -0.246 51.746 52.037 -0.076 0.000 0.791 104 A CB 0.175 19.162 19.000 -0.021 0.000 1.029 104 A HN 0.805 nan 8.150 nan 0.000 0.489 105 D N 2.283 122.624 120.400 -0.098 0.000 2.373 105 D HA 0.307 4.947 4.640 0.001 0.000 0.227 105 D C 0.425 176.665 176.300 -0.100 0.000 1.091 105 D CA -0.174 53.752 54.000 -0.124 0.000 0.840 105 D CB 0.839 41.534 40.800 -0.175 0.000 1.060 105 D HN 0.425 nan 8.370 nan 0.000 0.502 106 L N 4.146 125.318 121.223 -0.084 0.000 2.627 106 L HA -0.005 4.335 4.340 0.001 0.000 0.233 106 L C 2.339 179.152 176.870 -0.094 0.000 1.144 106 L CA 0.040 54.844 54.840 -0.061 0.000 0.892 106 L CB -0.112 41.924 42.059 -0.038 0.000 1.039 106 L HN 0.423 nan 8.230 nan 0.000 0.442 107 K N -0.342 119.941 120.400 -0.196 0.000 2.063 107 K HA -0.231 4.090 4.320 0.001 0.000 0.208 107 K C 1.635 178.109 176.600 -0.209 0.000 1.048 107 K CA 1.655 57.789 56.287 -0.254 0.000 0.928 107 K CB -0.507 31.759 32.500 -0.390 0.000 0.713 107 K HN 0.143 nan 8.250 nan 0.000 0.442 108 Y N 1.665 121.965 120.300 -0.001 0.000 2.263 108 Y HA -0.026 4.524 4.550 0.001 0.000 0.292 108 Y C 2.388 178.291 175.900 0.004 0.000 1.130 108 Y CA 0.221 58.325 58.100 0.006 0.000 1.179 108 Y CB -0.252 38.213 38.460 0.008 0.000 0.998 108 Y HN -0.023 nan 8.280 nan 0.000 0.532 109 I N 0.257 120.897 120.570 0.116 0.000 2.179 109 I HA -0.285 3.886 4.170 0.001 0.000 0.242 109 I C 2.406 178.536 176.117 0.022 0.000 1.088 109 I CA 1.731 63.064 61.300 0.056 0.000 1.357 109 I CB -1.012 36.997 38.000 0.015 0.000 1.051 109 I HN 0.339 nan 8.210 nan 0.000 0.409 110 E N 1.255 121.455 120.200 -0.000 0.000 2.077 110 E HA -0.215 4.136 4.350 0.001 0.000 0.193 110 E C 2.298 178.911 176.600 0.021 0.000 0.989 110 E CA 1.477 57.869 56.400 -0.013 0.000 0.800 110 E CB 0.042 29.727 29.700 -0.026 0.000 0.746 110 E HN 0.418 nan 8.360 nan 0.000 0.452 111 A N 0.600 123.448 122.820 0.046 0.000 1.908 111 A HA -0.227 4.093 4.320 0.001 0.000 0.218 111 A C 2.514 180.146 177.584 0.081 0.000 1.181 111 A CA 1.561 53.641 52.037 0.071 0.000 0.627 111 A CB -1.060 18.006 19.000 0.110 0.000 0.818 111 A HN 0.549 nan 8.150 nan 0.000 0.445 112 C N -1.211 118.142 119.300 0.088 0.000 2.432 112 C HA 0.028 4.488 4.460 0.001 0.000 0.277 112 C C 3.354 178.408 174.990 0.107 0.000 1.249 112 C CA 0.870 59.941 59.018 0.089 0.000 1.725 112 C CB -1.385 26.406 27.740 0.085 0.000 2.028 112 C HN 0.715 nan 8.230 nan 0.000 0.477 113 A N 0.614 123.488 122.820 0.089 0.000 1.883 113 A HA -0.224 4.097 4.320 0.001 0.000 0.217 113 A C 2.208 179.933 177.584 0.235 0.000 1.186 113 A CA 1.719 53.843 52.037 0.146 0.000 0.624 113 A CB -0.603 18.339 19.000 -0.097 0.000 0.822 113 A HN 0.677 nan 8.150 nan 0.000 0.444 114 R N -1.196 119.378 120.500 0.124 0.000 2.091 114 R HA -0.147 4.194 4.340 0.001 0.000 0.238 114 R C 2.523 178.880 176.300 0.095 0.000 1.136 114 R CA 1.697 57.863 56.100 0.110 0.000 0.959 114 R CB -0.297 30.043 30.300 0.066 0.000 0.856 114 R HN 0.572 nan 8.270 nan 0.000 0.437 115 R N 0.918 121.468 120.500 0.084 0.000 2.092 115 R HA -0.061 4.279 4.340 0.001 0.000 0.231 115 R C 2.147 178.476 176.300 0.049 0.000 1.119 115 R CA 1.185 57.321 56.100 0.059 0.000 0.970 115 R CB -0.156 30.177 30.300 0.055 0.000 0.864 115 R HN 0.165 nan 8.270 nan 0.000 0.440 116 I N -0.365 120.251 120.570 0.078 0.000 2.179 116 I HA -0.273 3.898 4.170 0.001 0.000 0.242 116 I C 2.335 178.420 176.117 -0.054 0.000 1.088 116 I CA 1.185 62.502 61.300 0.028 0.000 1.357 116 I CB -0.314 37.738 38.000 0.087 0.000 1.051 116 I HN 0.127 nan 8.210 nan 0.000 0.409 117 V N 0.297 120.202 119.914 -0.016 0.000 2.427 117 V HA -0.307 3.814 4.120 0.001 0.000 0.248 117 V C 2.381 178.442 176.094 -0.055 0.000 1.051 117 V CA 2.078 64.317 62.300 -0.102 0.000 1.048 117 V CB -0.314 31.522 31.823 0.021 0.000 0.666 117 V HN 0.515 nan 8.190 nan 0.000 0.456 118 Q N -0.231 119.564 119.800 -0.007 0.000 2.124 118 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 118 Q C 1.410 177.396 176.000 -0.022 0.000 0.977 118 Q CA 1.705 57.503 55.803 -0.007 0.000 0.850 118 Q CB -0.053 28.692 28.738 0.011 0.000 0.901 118 Q HN 0.692 nan 8.270 nan 0.000 0.429 119 N N 0.121 118.803 118.700 -0.029 0.000 2.251 119 N HA 0.099 4.839 4.740 0.001 0.000 0.217 119 N C -0.859 174.617 175.510 -0.056 0.000 1.124 119 N CA 0.016 53.045 53.050 -0.035 0.000 0.843 119 N CB 1.028 39.501 38.487 -0.024 0.000 1.024 119 N HN -0.048 nan 8.380 nan 0.000 0.501 120 S N 0.412 116.063 115.700 -0.083 0.000 2.532 120 S HA 0.504 4.975 4.470 0.001 0.000 0.301 120 S C -0.475 174.068 174.600 -0.096 0.000 1.083 120 S CA -0.655 57.480 58.200 -0.109 0.000 1.025 120 S CB 1.903 64.993 63.200 -0.183 0.000 1.056 120 S HN 0.210 nan 8.310 nan 0.000 0.494 121 N N -0.200 118.452 118.700 -0.081 0.000 2.416 121 N HA 0.753 5.494 4.740 0.001 0.000 0.276 121 N C 0.238 175.715 175.510 -0.054 0.000 1.261 121 N CA 0.087 53.098 53.050 -0.064 0.000 0.790 121 N CB 1.795 40.258 38.487 -0.040 0.000 1.554 121 N HN 0.859 nan 8.380 nan 0.000 0.481 122 G N 0.226 109.002 108.800 -0.039 0.000 2.552 122 G HA2 -0.308 3.652 3.960 0.001 0.000 0.265 122 G HA3 -0.308 3.652 3.960 0.001 0.000 0.265 122 G C -1.112 173.783 174.900 -0.010 0.000 1.234 122 G CA 0.002 45.099 45.100 -0.004 0.000 0.944 122 G HN 0.609 nan 8.290 nan 0.000 0.568 123 Y N 2.555 122.781 120.300 -0.124 0.000 2.326 123 Y HA 0.678 5.228 4.550 0.001 0.000 0.337 123 Y C 0.463 176.243 175.900 -0.199 0.000 1.023 123 Y CA -0.203 57.781 58.100 -0.193 0.000 1.143 123 Y CB 0.835 39.136 38.460 -0.266 0.000 1.183 123 Y HN 0.580 nan 8.280 nan 0.000 0.485 124 K N 6.672 126.656 120.400 -0.694 0.000 2.508 124 K HA 0.502 4.823 4.320 0.001 0.000 0.260 124 K C -1.655 174.515 176.600 -0.717 0.000 0.949 124 K CA -0.902 55.049 56.287 -0.560 0.000 0.834 124 K CB 2.583 34.899 32.500 -0.307 0.000 1.365 124 K HN 0.591 nan 8.250 nan 0.000 0.437 125 I N 2.047 122.343 120.570 -0.458 0.000 2.336 125 I HA 0.271 4.442 4.170 0.001 0.000 0.292 125 I C -0.602 175.395 176.117 -0.200 0.000 0.991 125 I CA -1.054 60.054 61.300 -0.319 0.000 1.227 125 I CB 1.660 39.551 38.000 -0.181 0.000 1.366 125 I HN 0.129 nan 8.210 nan 0.000 0.466 126 V N 5.167 125.013 119.914 -0.113 0.000 2.448 126 V HA 0.447 4.567 4.120 0.001 0.000 0.295 126 V C -0.110 175.980 176.094 -0.005 0.000 1.025 126 V CA -0.354 61.934 62.300 -0.020 0.000 0.859 126 V CB 1.798 33.722 31.823 0.168 0.000 0.988 126 V HN 0.732 nan 8.190 nan 0.000 0.431 127 T N 4.144 118.693 114.554 -0.010 0.000 2.841 127 T HA 0.375 4.725 4.350 0.001 0.000 0.285 127 T C -0.431 174.362 174.700 0.154 0.000 0.991 127 T CA -0.612 61.524 62.100 0.060 0.000 0.966 127 T CB 1.198 70.098 68.868 0.054 0.000 0.962 127 T HN 0.729 nan 8.240 nan 0.000 0.438 128 E N 2.315 122.572 120.200 0.096 0.000 2.217 128 E HA 0.196 4.546 4.350 0.001 0.000 0.279 128 E C 0.593 177.246 176.600 0.088 0.000 1.068 128 E CA -0.309 56.135 56.400 0.074 0.000 0.882 128 E CB 1.168 30.873 29.700 0.008 0.000 1.039 128 E HN 0.422 nan 8.360 nan 0.000 0.418 129 K N 1.773 122.220 120.400 0.078 0.000 2.365 129 K HA 0.021 4.341 4.320 0.001 0.000 0.195 129 K C 0.300 176.858 176.600 -0.070 0.000 1.079 129 K CA 0.103 56.380 56.287 -0.017 0.000 0.979 129 K CB 0.558 32.981 32.500 -0.129 0.000 0.929 129 K HN 0.463 nan 8.250 nan 0.000 0.523 130 S N 0.405 116.082 115.700 -0.037 0.000 2.603 130 S HA 0.460 4.930 4.470 0.001 0.000 0.268 130 S C 0.153 174.718 174.600 -0.058 0.000 1.317 130 S CA -0.630 57.544 58.200 -0.043 0.000 1.012 130 S CB 1.385 64.581 63.200 -0.007 0.000 0.926 130 S HN 0.244 nan 8.310 nan 0.000 0.539 131 A N 1.747 124.528 122.820 -0.065 0.000 2.473 131 A HA 0.500 4.820 4.320 0.001 0.000 0.282 131 A C 0.398 177.957 177.584 -0.041 0.000 1.163 131 A CA -0.532 51.460 52.037 -0.075 0.000 0.827 131 A CB -1.239 17.715 19.000 -0.077 0.000 1.098 131 A HN 1.439 nan 8.150 nan 0.000 0.515 132 V N 0.991 120.882 119.914 -0.038 0.000 2.919 132 V HA 0.822 4.943 4.120 0.001 0.000 0.316 132 V C -2.541 173.550 176.094 -0.006 0.000 1.077 132 V CA -2.487 59.802 62.300 -0.018 0.000 0.977 132 V CB 1.666 33.477 31.823 -0.020 0.000 1.039 132 V HN 0.692 nan 8.190 nan 0.000 0.441 133 P HA 0.262 nan 4.420 nan 0.000 0.274 133 P C -0.226 177.100 177.300 0.043 0.000 1.231 133 P CA -0.179 62.942 63.100 0.034 0.000 0.790 133 P CB 1.154 32.886 31.700 0.053 0.000 0.951 134 V N 4.199 124.151 119.914 0.064 0.000 2.673 134 V HA -0.039 4.082 4.120 0.001 0.000 0.303 134 V C 1.348 177.516 176.094 0.123 0.000 1.046 134 V CA 0.651 63.013 62.300 0.103 0.000 1.126 134 V CB -0.755 31.141 31.823 0.122 0.000 0.934 134 V HN 0.699 nan 8.190 nan 0.000 0.487 135 R N 1.311 121.898 120.500 0.146 0.000 3.489 135 R HA -0.201 4.140 4.340 0.001 0.000 0.489 135 R C 1.449 177.762 176.300 0.021 0.000 0.770 135 R CA 1.126 57.301 56.100 0.125 0.000 1.404 135 R CB -2.353 28.047 30.300 0.167 0.000 2.091 135 R HN 0.913 nan 8.270 nan 0.000 0.456 136 A N 0.609 123.428 122.820 -0.002 0.000 1.927 136 A HA -0.089 4.232 4.320 0.001 0.000 0.220 136 A C 2.300 179.829 177.584 -0.091 0.000 1.185 136 A CA 2.401 54.415 52.037 -0.038 0.000 0.639 136 A CB -0.795 18.186 19.000 -0.032 0.000 0.820 136 A HN 0.595 nan 8.150 nan 0.000 0.451 137 A N -1.008 121.736 122.820 -0.127 0.000 2.015 137 A HA -0.118 4.202 4.320 0.001 0.000 0.219 137 A C 1.948 179.412 177.584 -0.199 0.000 1.163 137 A CA 1.611 53.537 52.037 -0.184 0.000 0.646 137 A CB -0.451 18.411 19.000 -0.229 0.000 0.806 137 A HN 0.667 nan 8.150 nan 0.000 0.448 138 E N -0.104 120.002 120.200 -0.157 0.000 2.077 138 E HA -0.136 4.214 4.350 0.001 0.000 0.193 138 E C 2.190 178.735 176.600 -0.092 0.000 0.989 138 E CA 1.318 57.662 56.400 -0.092 0.000 0.800 138 E CB -0.029 29.687 29.700 0.028 0.000 0.746 138 E HN 0.608 nan 8.360 nan 0.000 0.452 139 S N 0.415 116.060 115.700 -0.092 0.000 2.355 139 S HA -0.129 4.342 4.470 0.001 0.000 0.222 139 S C 1.961 176.444 174.600 -0.195 0.000 1.031 139 S CA 0.876 59.015 58.200 -0.102 0.000 0.993 139 S CB -0.171 62.984 63.200 -0.074 0.000 0.859 139 S HN 0.256 nan 8.310 nan 0.000 0.453 140 I N 1.039 121.444 120.570 -0.275 0.000 2.226 140 I HA -0.204 3.966 4.170 0.001 0.000 0.245 140 I C 2.730 178.435 176.117 -0.687 0.000 1.100 140 I CA 1.207 62.190 61.300 -0.528 0.000 1.374 140 I CB -0.270 37.423 38.000 -0.511 0.000 1.057 140 I HN 0.168 nan 8.210 nan 0.000 0.413 141 R N 0.327 120.599 120.500 -0.380 0.000 2.096 141 R HA -0.093 4.247 4.340 0.001 0.000 0.235 141 R C 2.529 178.762 176.300 -0.111 0.000 1.127 141 R CA 1.045 57.021 56.100 -0.206 0.000 0.968 141 R CB -0.080 30.155 30.300 -0.108 0.000 0.861 141 R HN 0.279 nan 8.270 nan 0.000 0.440 142 R N 0.342 120.776 120.500 -0.110 0.000 2.073 142 R HA -0.123 4.218 4.340 0.001 0.000 0.234 142 R C 2.285 178.567 176.300 -0.031 0.000 1.134 142 R CA 1.338 57.410 56.100 -0.046 0.000 0.952 142 R CB -0.536 29.741 30.300 -0.038 0.000 0.850 142 R HN 0.296 nan 8.270 nan 0.000 0.433 143 I N 0.309 120.826 120.570 -0.089 0.000 2.179 143 I HA -0.274 3.896 4.170 0.001 0.000 0.242 143 I C 2.086 178.279 176.117 0.127 0.000 1.088 143 I CA 1.236 62.521 61.300 -0.025 0.000 1.357 143 I CB -0.302 37.644 38.000 -0.089 0.000 1.051 143 I HN -0.019 nan 8.210 nan 0.000 0.409 144 F N 0.991 120.926 119.950 -0.025 0.000 2.186 144 F HA -0.190 4.338 4.527 0.001 0.000 0.299 144 F C 2.350 178.133 175.800 -0.027 0.000 1.090 144 F CA 0.970 58.950 58.000 -0.033 0.000 1.307 144 F CB -1.176 37.794 39.000 -0.049 0.000 1.019 144 F HN 0.141 nan 8.300 nan 0.000 0.489 145 D N -0.035 120.466 120.400 0.169 0.000 2.144 145 D HA -0.074 4.566 4.640 0.001 0.000 0.200 145 D C 2.329 178.667 176.300 0.063 0.000 0.978 145 D CA 1.341 55.393 54.000 0.088 0.000 0.833 145 D CB -0.418 40.415 40.800 0.055 0.000 0.961 145 D HN 0.210 nan 8.370 nan 0.000 0.470 146 A N 0.383 123.240 122.820 0.062 0.000 2.066 146 A HA -0.054 4.266 4.320 0.001 0.000 0.218 146 A C 1.310 178.921 177.584 0.045 0.000 1.157 146 A CA 0.726 52.789 52.037 0.044 0.000 0.670 146 A CB 0.005 19.026 19.000 0.034 0.000 0.804 146 A HN 0.103 nan 8.150 nan 0.000 0.453 147 N N 0.078 118.816 118.700 0.063 0.000 2.541 147 N HA 0.069 4.810 4.740 0.001 0.000 0.297 147 N C -0.335 175.193 175.510 0.029 0.000 1.503 147 N CA 0.061 53.140 53.050 0.049 0.000 0.919 147 N CB 0.701 39.227 38.487 0.065 0.000 1.305 147 N HN 0.271 nan 8.380 nan 0.000 0.501 148 T N 0.561 115.128 114.554 0.022 0.000 2.868 148 T HA 0.293 4.643 4.350 0.001 0.000 0.292 148 T C -0.093 174.600 174.700 -0.012 0.000 1.028 148 T CA 0.317 62.416 62.100 -0.001 0.000 1.059 148 T CB 0.877 69.748 68.868 0.004 0.000 0.991 148 T HN 0.118 nan 8.240 nan 0.000 0.531 149 K N 2.725 123.109 120.400 -0.027 0.000 2.482 149 K HA 0.482 4.802 4.320 0.001 0.000 0.257 149 K C -2.812 173.774 176.600 -0.024 0.000 0.969 149 K CA -2.094 54.178 56.287 -0.025 0.000 0.842 149 K CB 1.683 34.163 32.500 -0.034 0.000 1.359 149 K HN 0.322 nan 8.250 nan 0.000 0.441 150 P HA 0.008 nan 4.420 nan 0.000 0.264 150 P C -0.641 176.647 177.300 -0.019 0.000 1.193 150 P CA 0.375 63.466 63.100 -0.015 0.000 0.763 150 P CB 0.242 31.935 31.700 -0.011 0.000 0.810 151 N N -0.900 117.790 118.700 -0.017 0.000 2.828 151 N HA -0.192 4.548 4.740 0.001 0.000 0.248 151 N C -0.262 175.233 175.510 -0.025 0.000 1.044 151 N CA 0.552 53.592 53.050 -0.015 0.000 0.851 151 N CB -1.385 37.095 38.487 -0.012 0.000 1.136 151 N HN 0.296 nan 8.380 nan 0.000 0.572 152 L N 1.786 122.984 121.223 -0.042 0.000 2.290 152 L HA 0.467 4.808 4.340 0.001 0.000 0.284 152 L C 0.143 176.967 176.870 -0.078 0.000 1.078 152 L CA -0.097 54.698 54.840 -0.076 0.000 0.815 152 L CB 0.821 42.820 42.059 -0.100 0.000 1.162 152 L HN 0.093 nan 8.230 nan 0.000 0.435 153 N N 5.422 124.063 118.700 -0.098 0.000 2.609 153 N HA 0.330 5.070 4.740 0.001 0.000 0.268 153 N C -1.822 173.533 175.510 -0.257 0.000 1.106 153 N CA -0.297 52.696 53.050 -0.094 0.000 0.823 153 N CB 0.478 38.989 38.487 0.040 0.000 1.263 153 N HN 0.598 nan 8.380 nan 0.000 0.533 154 L N 2.311 123.367 121.223 -0.279 0.000 2.272 154 L HA 0.470 4.811 4.340 0.001 0.000 0.289 154 L C 0.041 176.795 176.870 -0.194 0.000 1.032 154 L CA -0.753 53.865 54.840 -0.370 0.000 0.810 154 L CB 1.402 43.078 42.059 -0.638 0.000 1.205 154 L HN 0.229 nan 8.230 nan 0.000 0.422 155 Q N 3.175 122.817 119.800 -0.263 0.000 2.271 155 Q HA 0.472 4.813 4.340 0.001 0.000 0.258 155 Q C -0.697 175.269 176.000 -0.057 0.000 0.936 155 Q CA -0.584 55.139 55.803 -0.135 0.000 0.909 155 Q CB 2.908 31.538 28.738 -0.179 0.000 1.253 155 Q HN 0.322 nan 8.270 nan 0.000 0.440 156 V N 4.346 124.254 119.914 -0.010 0.000 2.398 156 V HA 0.489 4.610 4.120 0.001 0.000 0.286 156 V C 0.113 176.175 176.094 -0.052 0.000 1.026 156 V CA -0.479 61.815 62.300 -0.010 0.000 0.868 156 V CB 1.248 33.049 31.823 -0.037 0.000 0.982 156 V HN 0.568 nan 8.190 nan 0.000 0.443 157 L N 2.996 124.197 121.223 -0.037 0.000 2.301 157 L HA 0.691 5.031 4.340 0.001 0.000 0.264 157 L C -0.032 176.826 176.870 -0.020 0.000 1.016 157 L CA -0.514 54.309 54.840 -0.029 0.000 0.821 157 L CB 2.359 44.421 42.059 0.005 0.000 1.346 157 L HN 0.637 nan 8.230 nan 0.000 0.429 158 S N 1.181 116.870 115.700 -0.018 0.000 2.473 158 S HA 0.405 4.875 4.470 0.001 0.000 0.307 158 S C -0.756 173.867 174.600 0.039 0.000 1.094 158 S CA -0.593 57.605 58.200 -0.003 0.000 1.070 158 S CB 0.821 63.996 63.200 -0.040 0.000 1.019 158 S HN 0.739 nan 8.310 nan 0.000 0.480 159 N N 4.883 123.621 118.700 0.063 0.000 2.710 159 N HA 0.319 5.060 4.740 0.001 0.000 0.244 159 N C -3.123 172.389 175.510 0.002 0.000 1.321 159 N CA -1.335 51.763 53.050 0.081 0.000 0.758 159 N CB 1.210 39.838 38.487 0.235 0.000 1.284 159 N HN 0.336 nan 8.380 nan 0.000 0.530 160 P HA 0.050 nan 4.420 nan 0.000 0.274 160 P C -0.751 176.328 177.300 -0.367 0.000 1.237 160 P CA 0.001 62.950 63.100 -0.251 0.000 0.793 160 P CB 0.734 32.209 31.700 -0.374 0.000 0.977 161 E N 2.409 122.353 120.200 -0.427 0.000 2.249 161 E HA 0.175 4.525 4.350 0.001 0.000 0.280 161 E C -1.473 174.776 176.600 -0.584 0.000 1.016 161 E CA -0.277 55.917 56.400 -0.343 0.000 0.830 161 E CB 0.251 29.813 29.700 -0.230 0.000 1.081 161 E HN 0.268 nan 8.360 nan 0.000 0.395 162 F N 4.810 124.744 119.950 -0.026 0.000 2.531 162 F HA 0.352 4.879 4.527 0.000 0.000 0.333 162 F C -0.412 175.402 175.800 0.024 0.000 1.292 162 F CA -0.489 57.508 58.000 -0.004 0.000 1.184 162 F CB 0.598 39.586 39.000 -0.020 0.000 1.426 162 F HN 0.200 nan 8.300 nan 0.000 0.559 163 L N 1.678 122.987 121.223 0.144 0.000 2.346 163 L HA 0.920 5.260 4.340 0.001 0.000 0.274 163 L C -0.061 176.970 176.870 0.269 0.000 1.007 163 L CA -1.102 53.839 54.840 0.169 0.000 0.818 163 L CB 1.980 44.052 42.059 0.022 0.000 1.284 163 L HN 0.378 nan 8.230 nan 0.000 0.424 164 A N 1.064 124.044 122.820 0.267 0.000 2.355 164 A HA 0.710 5.030 4.320 0.001 0.000 0.324 164 A C -0.041 177.692 177.584 0.249 0.000 1.117 164 A CA -0.365 51.814 52.037 0.237 0.000 0.785 164 A CB 1.240 20.369 19.000 0.215 0.000 1.254 164 A HN 0.773 nan 8.150 nan 0.000 0.453 165 E N -0.146 120.120 120.200 0.110 0.000 2.414 165 E HA 0.419 4.769 4.350 0.001 0.000 0.263 165 E C 1.341 177.987 176.600 0.076 0.000 1.000 165 E CA 0.475 56.889 56.400 0.024 0.000 0.914 165 E CB -0.171 29.493 29.700 -0.061 0.000 0.948 165 E HN 2.605 nan 8.360 nan 0.000 0.444 166 G N 1.225 110.062 108.800 0.062 0.000 2.225 166 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 166 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 166 G C 1.084 176.004 174.900 0.034 0.000 0.988 166 G CA 1.250 46.365 45.100 0.025 0.000 0.625 166 G HN 1.911 nan 8.290 nan 0.000 0.527 167 T N -2.787 111.814 114.554 0.078 0.000 3.170 167 T HA 0.688 5.039 4.350 0.001 0.000 0.288 167 T C 2.062 176.815 174.700 0.088 0.000 0.992 167 T CA 1.328 63.475 62.100 0.077 0.000 0.909 167 T CB 0.628 69.553 68.868 0.095 0.000 1.133 167 T HN 1.362 nan 8.240 nan 0.000 0.530 168 A N 2.542 125.426 122.820 0.105 0.000 1.892 168 A HA -0.009 4.311 4.320 0.001 0.000 0.218 168 A C 2.152 179.762 177.584 0.044 0.000 1.188 168 A CA 1.522 53.610 52.037 0.084 0.000 0.631 168 A CB -0.665 18.378 19.000 0.072 0.000 0.822 168 A HN 0.488 nan 8.150 nan 0.000 0.447 169 I N -0.414 120.170 120.570 0.022 0.000 2.233 169 I HA -0.157 4.013 4.170 0.001 0.000 0.243 169 I C 2.308 178.449 176.117 0.040 0.000 1.093 169 I CA 1.413 62.718 61.300 0.009 0.000 1.380 169 I CB -1.331 36.653 38.000 -0.027 0.000 1.067 169 I HN 0.351 nan 8.210 nan 0.000 0.413 170 K N 0.706 121.134 120.400 0.046 0.000 2.044 170 K HA -0.224 4.096 4.320 0.001 0.000 0.210 170 K C 1.709 178.364 176.600 0.092 0.000 1.049 170 K CA 1.796 58.122 56.287 0.066 0.000 0.927 170 K CB -0.156 32.379 32.500 0.058 0.000 0.713 170 K HN 0.290 nan 8.250 nan 0.000 0.443 171 D N 0.781 121.237 120.400 0.094 0.000 2.149 171 D HA -0.149 4.491 4.640 0.001 0.000 0.198 171 D C 1.943 178.330 176.300 0.145 0.000 0.990 171 D CA 1.032 55.099 54.000 0.111 0.000 0.839 171 D CB -0.111 40.758 40.800 0.116 0.000 0.948 171 D HN 0.170 nan 8.370 nan 0.000 0.460 172 L N 0.204 121.518 121.223 0.151 0.000 2.131 172 L HA -0.051 4.289 4.340 0.001 0.000 0.206 172 L C 2.330 179.438 176.870 0.398 0.000 1.087 172 L CA 0.877 55.860 54.840 0.239 0.000 0.767 172 L CB -0.041 42.110 42.059 0.152 0.000 0.917 172 L HN -0.096 nan 8.230 nan 0.000 0.441 173 K N -0.340 120.219 120.400 0.264 0.000 2.116 173 K HA -0.072 4.248 4.320 0.001 0.000 0.203 173 K C 0.565 177.383 176.600 0.362 0.000 1.052 173 K CA 0.768 57.240 56.287 0.309 0.000 0.952 173 K CB 0.060 32.646 32.500 0.142 0.000 0.729 173 K HN 0.056 nan 8.250 nan 0.000 0.446 174 N N 0.744 119.579 118.700 0.224 0.000 2.765 174 N HA 0.139 4.880 4.740 0.001 0.000 0.277 174 N C -2.902 172.667 175.510 0.099 0.000 1.750 174 N CA -1.967 51.173 53.050 0.151 0.000 0.827 174 N CB 0.803 39.355 38.487 0.109 0.000 1.200 174 N HN -0.122 nan 8.380 nan 0.000 0.494 175 P HA 0.270 nan 4.420 nan 0.000 0.278 175 P C 0.017 177.305 177.300 -0.021 0.000 1.238 175 P CA -0.143 62.981 63.100 0.039 0.000 0.794 175 P CB 1.503 33.221 31.700 0.031 0.000 0.955 176 D N 0.977 121.346 120.400 -0.051 0.000 2.123 176 D HA -0.111 4.529 4.640 0.001 0.000 0.196 176 D C 1.027 177.249 176.300 -0.130 0.000 0.992 176 D CA 1.791 55.735 54.000 -0.092 0.000 0.833 176 D CB 0.130 40.855 40.800 -0.126 0.000 0.954 176 D HN 0.463 nan 8.370 nan 0.000 0.455 177 R N -0.846 119.553 120.500 -0.168 0.000 2.664 177 R HA 0.435 4.775 4.340 0.001 0.000 0.266 177 R C -1.822 174.376 176.300 -0.170 0.000 1.046 177 R CA -0.740 55.251 56.100 -0.181 0.000 0.885 177 R CB 0.628 30.801 30.300 -0.213 0.000 1.254 177 R HN -0.160 nan 8.270 nan 0.000 0.465 178 V N 2.271 122.069 119.914 -0.194 0.000 2.483 178 V HA 0.506 4.626 4.120 0.001 0.000 0.295 178 V C -0.604 175.390 176.094 -0.168 0.000 1.035 178 V CA -0.924 61.227 62.300 -0.248 0.000 0.896 178 V CB 1.486 32.983 31.823 -0.544 0.000 0.986 178 V HN 0.643 nan 8.190 nan 0.000 0.447 179 L N 6.915 128.101 121.223 -0.062 0.000 2.333 179 L HA 0.712 5.052 4.340 0.001 0.000 0.280 179 L C -0.824 176.042 176.870 -0.007 0.000 1.004 179 L CA 0.097 54.942 54.840 0.008 0.000 0.820 179 L CB 1.256 43.416 42.059 0.168 0.000 1.247 179 L HN 0.558 nan 8.230 nan 0.000 0.416 180 I N 4.445 125.009 120.570 -0.011 0.000 2.499 180 I HA 0.614 4.784 4.170 0.001 0.000 0.288 180 I C 0.113 176.239 176.117 0.014 0.000 1.048 180 I CA -0.605 60.703 61.300 0.013 0.000 1.062 180 I CB 2.179 40.194 38.000 0.025 0.000 1.238 180 I HN 0.750 nan 8.210 nan 0.000 0.426 181 G N 3.385 112.191 108.800 0.010 0.000 2.461 181 G HA2 0.785 4.745 3.960 0.001 0.000 0.323 181 G HA3 0.785 4.745 3.960 0.001 0.000 0.323 181 G C -0.708 174.173 174.900 -0.031 0.000 1.229 181 G CA -0.690 44.404 45.100 -0.008 0.000 0.941 181 G HN 0.837 nan 8.290 nan 0.000 0.477 182 G N 0.682 109.461 108.800 -0.036 0.000 2.684 182 G HA2 0.520 4.480 3.960 0.001 0.000 0.290 182 G HA3 0.520 4.480 3.960 0.001 0.000 0.290 182 G C -1.299 173.566 174.900 -0.058 0.000 1.425 182 G CA -0.785 44.283 45.100 -0.053 0.000 0.822 182 G HN 0.466 nan 8.290 nan 0.000 0.482 183 D N 0.222 120.578 120.400 -0.072 0.000 2.419 183 D HA 0.412 5.052 4.640 0.001 0.000 0.236 183 D C 0.986 177.288 176.300 0.003 0.000 1.165 183 D CA 0.741 54.713 54.000 -0.047 0.000 0.882 183 D CB 0.824 41.599 40.800 -0.043 0.000 1.201 183 D HN 0.681 nan 8.370 nan 0.000 0.443 184 E N 0.380 120.600 120.200 0.033 0.000 2.232 184 E HA 0.382 4.733 4.350 0.001 0.000 0.296 184 E C 0.276 176.897 176.600 0.034 0.000 1.372 184 E CA -0.707 55.717 56.400 0.040 0.000 1.527 184 E CB -0.499 29.236 29.700 0.058 0.000 1.424 184 E HN 0.427 nan 8.360 nan 0.000 0.485 185 T N -3.468 111.100 114.554 0.025 0.000 2.916 185 T HA 0.596 4.946 4.350 0.001 0.000 0.292 185 T C -2.097 172.615 174.700 0.020 0.000 1.064 185 T CA -1.794 60.320 62.100 0.022 0.000 1.011 185 T CB 2.012 70.892 68.868 0.020 0.000 1.152 185 T HN -0.078 nan 8.240 nan 0.000 0.510 186 P HA -0.081 nan 4.420 nan 0.000 0.216 186 P C 1.534 178.845 177.300 0.019 0.000 1.153 186 P CA 0.967 64.076 63.100 0.015 0.000 0.858 186 P CB 0.153 31.859 31.700 0.010 0.000 0.789 187 E N -0.711 119.502 120.200 0.022 0.000 2.072 187 E HA -0.083 4.267 4.350 0.001 0.000 0.191 187 E C 2.282 178.907 176.600 0.041 0.000 0.985 187 E CA 1.495 57.917 56.400 0.036 0.000 0.801 187 E CB -1.066 28.661 29.700 0.044 0.000 0.750 187 E HN 0.226 nan 8.360 nan 0.000 0.452 188 G N 1.273 110.087 108.800 0.023 0.000 2.440 188 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 188 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 188 G C 1.534 176.449 174.900 0.024 0.000 1.154 188 G CA 0.483 45.591 45.100 0.013 0.000 0.767 188 G HN 0.163 nan 8.290 nan 0.000 0.552 189 Q N 0.129 119.944 119.800 0.026 0.000 2.172 189 Q HA 0.049 4.389 4.340 0.001 0.000 0.200 189 Q C 2.706 178.731 176.000 0.042 0.000 0.964 189 Q CA 0.684 56.505 55.803 0.030 0.000 0.855 189 Q CB -0.254 28.499 28.738 0.024 0.000 0.918 189 Q HN 0.488 nan 8.270 nan 0.000 0.444 190 R N 0.150 120.677 120.500 0.045 0.000 2.092 190 R HA -0.023 4.318 4.340 0.001 0.000 0.231 190 R C 2.232 178.591 176.300 0.098 0.000 1.119 190 R CA 1.083 57.219 56.100 0.060 0.000 0.970 190 R CB -0.272 30.049 30.300 0.034 0.000 0.864 190 R HN 0.195 nan 8.270 nan 0.000 0.440 191 A N 0.670 123.549 122.820 0.098 0.000 1.877 191 A HA -0.110 4.210 4.320 0.001 0.000 0.216 191 A C 2.334 179.972 177.584 0.091 0.000 1.186 191 A CA 1.313 53.413 52.037 0.106 0.000 0.620 191 A CB -0.580 18.450 19.000 0.050 0.000 0.822 191 A HN 0.103 nan 8.150 nan 0.000 0.443 192 V N 0.238 120.191 119.914 0.066 0.000 2.287 192 V HA -0.300 3.821 4.120 0.001 0.000 0.248 192 V C 2.751 178.894 176.094 0.082 0.000 1.053 192 V CA 2.163 64.501 62.300 0.064 0.000 1.027 192 V CB -0.796 31.052 31.823 0.041 0.000 0.646 192 V HN 0.555 nan 8.190 nan 0.000 0.447 193 Q N -0.295 119.551 119.800 0.078 0.000 2.124 193 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 193 Q C 2.413 178.476 176.000 0.106 0.000 0.977 193 Q CA 1.845 57.695 55.803 0.079 0.000 0.850 193 Q CB -0.721 28.055 28.738 0.063 0.000 0.901 193 Q HN 0.674 nan 8.270 nan 0.000 0.429 194 A N 0.637 123.542 122.820 0.143 0.000 1.902 194 A HA -0.145 4.175 4.320 0.001 0.000 0.217 194 A C 2.103 179.777 177.584 0.151 0.000 1.181 194 A CA 1.254 53.400 52.037 0.181 0.000 0.623 194 A CB -0.524 18.673 19.000 0.328 0.000 0.818 194 A HN 0.325 nan 8.150 nan 0.000 0.443 195 L N -0.570 120.742 121.223 0.149 0.000 2.179 195 L HA -0.068 4.272 4.340 0.001 0.000 0.208 195 L C 2.398 179.413 176.870 0.242 0.000 1.096 195 L CA 1.621 56.562 54.840 0.169 0.000 0.779 195 L CB -0.743 41.424 42.059 0.181 0.000 0.922 195 L HN 0.456 nan 8.230 nan 0.000 0.443 196 C N -0.298 119.118 119.300 0.192 0.000 2.398 196 C HA -0.221 4.239 4.460 0.001 0.000 0.276 196 C C 3.002 178.086 174.990 0.157 0.000 1.222 196 C CA 0.886 60.007 59.018 0.171 0.000 1.746 196 C CB -1.616 26.175 27.740 0.085 0.000 2.039 196 C HN 0.711 nan 8.230 nan 0.000 0.470 197 A N -0.001 122.893 122.820 0.124 0.000 1.978 197 A HA -0.103 4.218 4.320 0.001 0.000 0.220 197 A C 2.258 179.972 177.584 0.216 0.000 1.170 197 A CA 2.159 54.260 52.037 0.107 0.000 0.636 197 A CB -0.653 18.395 19.000 0.080 0.000 0.810 197 A HN 0.402 nan 8.150 nan 0.000 0.448 198 V N -1.524 118.503 119.914 0.187 0.000 2.261 198 V HA -0.303 3.817 4.120 0.001 0.000 0.246 198 V C 2.335 178.521 176.094 0.154 0.000 1.047 198 V CA 2.111 64.500 62.300 0.148 0.000 1.015 198 V CB -1.127 30.653 31.823 -0.071 0.000 0.642 198 V HN 0.688 nan 8.190 nan 0.000 0.446 199 Y N 0.468 120.795 120.300 0.045 0.000 2.274 199 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 199 Y C 2.531 178.219 175.900 -0.353 0.000 1.145 199 Y CA 1.434 59.313 58.100 -0.369 0.000 1.203 199 Y CB -0.262 37.992 38.460 -0.343 0.000 0.984 199 Y HN 0.330 nan 8.280 nan 0.000 0.533 200 E N -0.805 119.420 120.200 0.042 0.000 2.401 200 E HA -0.197 4.154 4.350 0.001 0.000 0.199 200 E C 1.273 177.886 176.600 0.022 0.000 1.023 200 E CA 0.683 57.076 56.400 -0.012 0.000 0.859 200 E CB -0.187 29.500 29.700 -0.022 0.000 0.780 200 E HN 0.679 nan 8.360 nan 0.000 0.523 201 H N -1.180 117.948 119.070 0.096 0.000 2.456 201 H HA -0.151 4.405 4.556 0.001 0.000 0.296 201 H C 1.364 176.891 175.328 0.331 0.000 1.079 201 H CA 1.793 57.969 56.048 0.213 0.000 1.322 201 H CB -0.077 29.860 29.762 0.292 0.000 1.388 201 H HN 0.514 nan 8.280 nan 0.000 0.538 202 W N -2.230 119.165 121.300 0.158 0.000 1.857 202 W HA 0.427 5.087 4.660 0.000 0.000 0.244 202 W C -1.406 175.173 176.519 0.100 0.000 0.859 202 W CA -0.156 57.253 57.345 0.108 0.000 1.112 202 W CB 0.445 29.965 29.460 0.099 0.000 0.967 202 W HN -0.301 nan 8.180 nan 0.000 0.524 203 V N 3.967 123.626 119.914 -0.425 0.000 2.398 203 V HA 0.435 4.555 4.120 0.001 0.000 0.286 203 V C -1.950 174.045 176.094 -0.165 0.000 1.026 203 V CA -2.053 60.030 62.300 -0.362 0.000 0.868 203 V CB 1.209 32.716 31.823 -0.527 0.000 0.982 203 V HN -0.248 nan 8.190 nan 0.000 0.443 204 P HA 0.164 nan 4.420 nan 0.000 0.268 204 P C 0.577 177.832 177.300 -0.074 0.000 1.205 204 P CA -0.335 62.728 63.100 -0.061 0.000 0.771 204 P CB 0.683 32.359 31.700 -0.039 0.000 0.858 205 R N 3.670 124.136 120.500 -0.056 0.000 2.139 205 R HA -0.193 4.148 4.340 0.001 0.000 0.243 205 R C 1.811 178.079 176.300 -0.054 0.000 1.145 205 R CA 1.799 57.868 56.100 -0.052 0.000 0.976 205 R CB -0.774 29.505 30.300 -0.036 0.000 0.866 205 R HN 0.560 nan 8.270 nan 0.000 0.449 206 E N 0.214 120.385 120.200 -0.049 0.000 2.338 206 E HA -0.183 4.167 4.350 0.001 0.000 0.197 206 E C 0.733 177.295 176.600 -0.063 0.000 1.007 206 E CA 1.146 57.517 56.400 -0.048 0.000 0.849 206 E CB -0.101 29.576 29.700 -0.039 0.000 0.774 206 E HN 0.341 nan 8.360 nan 0.000 0.506 207 K N 0.510 120.863 120.400 -0.079 0.000 2.374 207 K HA 0.302 4.622 4.320 0.001 0.000 0.196 207 K C 0.331 176.855 176.600 -0.126 0.000 1.023 207 K CA -0.066 56.161 56.287 -0.099 0.000 1.103 207 K CB 0.534 32.974 32.500 -0.100 0.000 0.848 207 K HN 0.118 nan 8.250 nan 0.000 0.528 208 I N 2.272 122.772 120.570 -0.116 0.000 2.312 208 I HA 0.160 4.330 4.170 0.001 0.000 0.290 208 I C -0.863 175.200 176.117 -0.090 0.000 1.008 208 I CA -0.978 60.245 61.300 -0.128 0.000 1.226 208 I CB 1.043 38.975 38.000 -0.112 0.000 1.371 208 I HN -0.095 nan 8.210 nan 0.000 0.468 209 L N 7.714 128.882 121.223 -0.091 0.000 2.287 209 L HA 0.500 4.840 4.340 0.001 0.000 0.287 209 L C 0.245 177.092 176.870 -0.040 0.000 1.022 209 L CA 0.099 54.902 54.840 -0.062 0.000 0.814 209 L CB 1.616 43.633 42.059 -0.069 0.000 1.217 209 L HN 0.663 nan 8.230 nan 0.000 0.420 210 T N 0.967 115.507 114.554 -0.023 0.000 2.824 210 T HA 0.867 5.217 4.350 0.001 0.000 0.280 210 T C 0.010 174.712 174.700 0.003 0.000 0.995 210 T CA -0.025 62.071 62.100 -0.006 0.000 1.009 210 T CB 1.518 70.388 68.868 0.002 0.000 0.955 210 T HN 0.794 nan 8.240 nan 0.000 0.452 211 T N -0.246 114.316 114.554 0.013 0.000 2.696 211 T HA 0.583 4.933 4.350 0.001 0.000 0.291 211 T C -0.413 174.308 174.700 0.034 0.000 1.095 211 T CA -1.045 61.071 62.100 0.027 0.000 1.026 211 T CB 0.867 69.755 68.868 0.033 0.000 1.390 211 T HN 0.852 nan 8.240 nan 0.000 0.513 212 N N -0.258 118.481 118.700 0.065 0.000 2.424 212 N HA 0.258 4.998 4.740 0.001 0.000 0.257 212 N C 1.093 176.623 175.510 0.033 0.000 1.250 212 N CA 0.110 53.204 53.050 0.073 0.000 0.946 212 N CB -0.127 38.472 38.487 0.186 0.000 1.175 212 N HN 0.626 nan 8.380 nan 0.000 0.477 213 T N -0.863 113.628 114.554 -0.105 0.000 2.708 213 T HA -0.126 4.225 4.350 0.001 0.000 0.266 213 T C 1.151 175.780 174.700 -0.117 0.000 1.037 213 T CA 1.140 63.115 62.100 -0.208 0.000 1.146 213 T CB -0.358 68.239 68.868 -0.452 0.000 0.865 213 T HN 0.507 nan 8.240 nan 0.000 0.435 214 W N 1.539 122.839 121.300 0.000 0.000 2.363 214 W HA -0.023 4.637 4.660 0.001 0.000 0.296 214 W C 2.782 179.301 176.519 -0.000 0.000 1.212 214 W CA 0.503 57.847 57.345 -0.002 0.000 1.260 214 W CB -1.086 28.373 29.460 -0.002 0.000 1.131 214 W HN 0.276 nan 8.180 nan 0.000 0.530 215 S N 0.144 115.993 115.700 0.249 0.000 2.382 215 S HA -0.180 4.290 4.470 0.001 0.000 0.228 215 S C 2.030 176.686 174.600 0.093 0.000 1.027 215 S CA 1.602 59.886 58.200 0.140 0.000 0.991 215 S CB -0.480 62.784 63.200 0.108 0.000 0.823 215 S HN 0.210 nan 8.310 nan 0.000 0.469 216 S N 1.282 117.026 115.700 0.074 0.000 2.356 216 S HA -0.140 4.330 4.470 0.001 0.000 0.223 216 S C 1.813 176.439 174.600 0.044 0.000 1.032 216 S CA 1.266 59.497 58.200 0.052 0.000 1.005 216 S CB -0.319 62.895 63.200 0.023 0.000 0.867 216 S HN 0.557 nan 8.310 nan 0.000 0.449 217 E N 0.318 120.539 120.200 0.034 0.000 2.077 217 E HA -0.145 4.206 4.350 0.001 0.000 0.193 217 E C 2.066 178.688 176.600 0.036 0.000 0.989 217 E CA 1.282 57.695 56.400 0.021 0.000 0.800 217 E CB -0.284 29.431 29.700 0.025 0.000 0.746 217 E HN 0.380 nan 8.360 nan 0.000 0.452 218 L N 0.937 122.200 121.223 0.067 0.000 2.093 218 L HA -0.101 4.240 4.340 0.001 0.000 0.208 218 L C 2.077 178.968 176.870 0.035 0.000 1.085 218 L CA 1.642 56.513 54.840 0.051 0.000 0.755 218 L CB -0.387 41.714 42.059 0.069 0.000 0.904 218 L HN -0.087 nan 8.230 nan 0.000 0.435 219 S N -0.371 115.361 115.700 0.053 0.000 2.382 219 S HA -0.213 4.257 4.470 0.001 0.000 0.228 219 S C 1.909 176.578 174.600 0.116 0.000 1.027 219 S CA 1.441 59.679 58.200 0.063 0.000 0.991 219 S CB -0.292 62.960 63.200 0.086 0.000 0.823 219 S HN 0.395 nan 8.310 nan 0.000 0.469 220 K N 1.949 122.408 120.400 0.098 0.000 2.002 220 K HA 0.022 4.343 4.320 0.001 0.000 0.209 220 K C 1.835 178.453 176.600 0.029 0.000 1.048 220 K CA 1.358 57.668 56.287 0.040 0.000 0.930 220 K CB -0.759 31.660 32.500 -0.135 0.000 0.714 220 K HN 0.309 nan 8.250 nan 0.000 0.438 221 L N -0.004 121.216 121.223 -0.006 0.000 1.994 221 L HA -0.157 4.183 4.340 0.001 0.000 0.208 221 L C 2.531 179.369 176.870 -0.053 0.000 1.071 221 L CA 1.504 56.324 54.840 -0.034 0.000 0.745 221 L CB -0.816 41.212 42.059 -0.052 0.000 0.892 221 L HN 0.325 nan 8.230 nan 0.000 0.431 222 A N -0.039 122.753 122.820 -0.047 0.000 1.940 222 A HA -0.185 4.135 4.320 0.001 0.000 0.219 222 A C 2.507 180.141 177.584 0.085 0.000 1.176 222 A CA 1.806 53.824 52.037 -0.032 0.000 0.631 222 A CB -0.677 18.331 19.000 0.013 0.000 0.814 222 A HN 0.441 nan 8.150 nan 0.000 0.446 223 A N 0.091 122.936 122.820 0.042 0.000 1.902 223 A HA -0.181 4.140 4.320 0.001 0.000 0.217 223 A C 1.927 179.587 177.584 0.126 0.000 1.181 223 A CA 1.776 53.836 52.037 0.038 0.000 0.623 223 A CB -0.558 18.495 19.000 0.088 0.000 0.818 223 A HN 0.528 nan 8.150 nan 0.000 0.443 224 N N 0.351 119.137 118.700 0.144 0.000 2.270 224 N HA -0.041 4.699 4.740 0.001 0.000 0.181 224 N C 1.830 177.420 175.510 0.134 0.000 1.016 224 N CA 1.338 54.510 53.050 0.203 0.000 0.870 224 N CB -0.534 38.090 38.487 0.229 0.000 0.979 224 N HN 0.450 nan 8.380 nan 0.000 0.431 225 A N 0.092 122.937 122.820 0.042 0.000 1.940 225 A HA -0.110 4.210 4.320 0.001 0.000 0.219 225 A C 1.918 179.615 177.584 0.188 0.000 1.176 225 A CA 1.042 53.041 52.037 -0.063 0.000 0.631 225 A CB -0.739 17.820 19.000 -0.735 0.000 0.814 225 A HN 0.173 nan 8.150 nan 0.000 0.446 226 F N -0.382 119.594 119.950 0.045 0.000 2.187 226 F HA 0.021 4.548 4.527 0.001 0.000 0.295 226 F C 2.116 177.904 175.800 -0.020 0.000 1.091 226 F CA 1.085 59.154 58.000 0.115 0.000 1.308 226 F CB -0.446 38.598 39.000 0.073 0.000 1.030 226 F HN 0.080 nan 8.300 nan 0.000 0.487 227 L N -0.629 120.619 121.223 0.043 0.000 2.017 227 L HA -0.201 4.139 4.340 0.001 0.000 0.208 227 L C 2.693 179.401 176.870 -0.272 0.000 1.073 227 L CA 1.285 55.981 54.840 -0.240 0.000 0.745 227 L CB -1.042 40.738 42.059 -0.465 0.000 0.894 227 L HN 0.113 nan 8.230 nan 0.000 0.432 228 A N -0.676 121.872 122.820 -0.454 0.000 1.933 228 A HA -0.282 4.038 4.320 0.001 0.000 0.218 228 A C 2.257 179.681 177.584 -0.267 0.000 1.175 228 A CA 1.806 53.406 52.037 -0.729 0.000 0.628 228 A CB -0.569 17.943 19.000 -0.813 0.000 0.814 228 A HN 0.513 nan 8.150 nan 0.000 0.444 229 Q N -0.447 119.315 119.800 -0.063 0.000 2.124 229 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 229 Q C 2.206 178.200 176.000 -0.009 0.000 0.977 229 Q CA 1.490 57.291 55.803 -0.003 0.000 0.850 229 Q CB -0.082 28.657 28.738 0.001 0.000 0.901 229 Q HN 0.691 nan 8.270 nan 0.000 0.429 230 R N -0.187 120.319 120.500 0.011 0.000 2.096 230 R HA -0.100 4.240 4.340 0.001 0.000 0.235 230 R C 2.237 178.571 176.300 0.056 0.000 1.127 230 R CA 1.508 57.638 56.100 0.051 0.000 0.968 230 R CB -0.214 30.152 30.300 0.110 0.000 0.861 230 R HN 0.335 nan 8.270 nan 0.000 0.440 231 I N -0.016 120.584 120.570 0.051 0.000 2.233 231 I HA -0.222 3.948 4.170 0.001 0.000 0.243 231 I C 2.107 178.293 176.117 0.115 0.000 1.093 231 I CA 1.163 62.507 61.300 0.073 0.000 1.380 231 I CB -0.154 37.894 38.000 0.079 0.000 1.067 231 I HN 0.041 nan 8.210 nan 0.000 0.413 232 S N 0.073 115.864 115.700 0.153 0.000 2.399 232 S HA -0.140 4.330 4.470 0.001 0.000 0.231 232 S C 2.212 176.845 174.600 0.055 0.000 1.022 232 S CA 1.400 59.682 58.200 0.136 0.000 0.983 232 S CB -0.133 63.168 63.200 0.169 0.000 0.803 232 S HN 0.357 nan 8.310 nan 0.000 0.480 233 S N 1.250 116.966 115.700 0.025 0.000 2.355 233 S HA 0.031 4.501 4.470 0.001 0.000 0.222 233 S C 1.798 176.407 174.600 0.015 0.000 1.031 233 S CA 0.740 58.940 58.200 0.000 0.000 0.993 233 S CB -0.274 62.916 63.200 -0.017 0.000 0.859 233 S HN 0.376 nan 8.310 nan 0.000 0.453 234 I N 2.715 123.300 120.570 0.024 0.000 2.394 234 I HA -0.097 4.074 4.170 0.001 0.000 0.251 234 I C 1.623 177.753 176.117 0.022 0.000 1.136 234 I CA 0.962 62.275 61.300 0.021 0.000 1.425 234 I CB -0.345 37.667 38.000 0.019 0.000 1.079 234 I HN 0.127 nan 8.210 nan 0.000 0.425 235 N N 0.149 118.868 118.700 0.031 0.000 2.166 235 N HA -0.176 4.564 4.740 0.001 0.000 0.186 235 N C 2.138 177.679 175.510 0.051 0.000 1.019 235 N CA 1.634 54.702 53.050 0.029 0.000 0.856 235 N CB -0.550 37.955 38.487 0.029 0.000 0.993 235 N HN 0.535 nan 8.380 nan 0.000 0.426 236 S N 0.773 116.507 115.700 0.057 0.000 2.382 236 S HA -0.057 4.413 4.470 0.001 0.000 0.228 236 S C 1.926 176.558 174.600 0.053 0.000 1.027 236 S CA 0.600 58.841 58.200 0.068 0.000 0.991 236 S CB -0.305 62.910 63.200 0.025 0.000 0.823 236 S HN 0.082 nan 8.310 nan 0.000 0.469 237 I N 3.366 123.954 120.570 0.031 0.000 2.361 237 I HA -0.108 4.062 4.170 0.001 0.000 0.251 237 I C 3.001 179.136 176.117 0.029 0.000 1.133 237 I CA 1.497 62.812 61.300 0.024 0.000 1.413 237 I CB -1.927 36.082 38.000 0.015 0.000 1.073 237 I HN 0.637 nan 8.210 nan 0.000 0.424 238 S N 1.693 117.411 115.700 0.029 0.000 2.370 238 S HA -0.170 4.300 4.470 0.001 0.000 0.226 238 S C 2.300 176.924 174.600 0.040 0.000 1.033 238 S CA 1.203 59.419 58.200 0.026 0.000 1.011 238 S CB -0.636 62.571 63.200 0.012 0.000 0.852 238 S HN 0.388 nan 8.310 nan 0.000 0.457 239 A N 1.615 124.472 122.820 0.062 0.000 1.908 239 A HA 0.035 4.356 4.320 0.001 0.000 0.218 239 A C 2.260 179.886 177.584 0.070 0.000 1.181 239 A CA 1.681 53.770 52.037 0.086 0.000 0.627 239 A CB -0.898 18.212 19.000 0.184 0.000 0.818 239 A HN 0.530 nan 8.150 nan 0.000 0.445 240 L N -0.491 120.766 121.223 0.056 0.000 2.156 240 L HA -0.088 4.252 4.340 0.001 0.000 0.208 240 L C 2.446 179.335 176.870 0.031 0.000 1.095 240 L CA 1.526 56.389 54.840 0.039 0.000 0.770 240 L CB -0.907 41.169 42.059 0.028 0.000 0.914 240 L HN 0.502 nan 8.230 nan 0.000 0.439 241 C N -0.438 118.879 119.300 0.029 0.000 2.429 241 C HA -0.137 4.324 4.460 0.001 0.000 0.277 241 C C 2.529 177.536 174.990 0.029 0.000 1.262 241 C CA 0.729 59.761 59.018 0.024 0.000 1.733 241 C CB -0.802 26.950 27.740 0.019 0.000 2.010 241 C HN 0.548 nan 8.230 nan 0.000 0.483 242 E N 0.879 121.102 120.200 0.038 0.000 2.153 242 E HA -0.129 4.221 4.350 0.001 0.000 0.194 242 E C 2.184 178.808 176.600 0.040 0.000 0.988 242 E CA 1.306 57.732 56.400 0.043 0.000 0.811 242 E CB -0.167 29.564 29.700 0.051 0.000 0.746 242 E HN 0.698 nan 8.360 nan 0.000 0.466 243 A N 0.528 123.371 122.820 0.038 0.000 2.072 243 A HA -0.050 4.271 4.320 0.001 0.000 0.216 243 A C 2.171 179.771 177.584 0.027 0.000 1.156 243 A CA 1.405 53.463 52.037 0.035 0.000 0.701 243 A CB -0.147 18.875 19.000 0.036 0.000 0.816 243 A HN 0.335 nan 8.150 nan 0.000 0.458 244 T N -6.391 108.177 114.554 0.024 0.000 2.987 244 T HA 0.450 4.800 4.350 0.001 0.000 0.248 244 T C 1.423 176.133 174.700 0.017 0.000 0.997 244 T CA 1.150 63.261 62.100 0.018 0.000 1.013 244 T CB 0.517 69.395 68.868 0.015 0.000 1.077 244 T HN 1.506 nan 8.240 nan 0.000 0.483 245 G N 1.512 110.323 108.800 0.017 0.000 2.201 245 G HA2 0.081 4.041 3.960 0.001 0.000 0.212 245 G HA3 0.081 4.041 3.960 0.001 0.000 0.212 245 G C 0.373 175.277 174.900 0.008 0.000 0.994 245 G CA -0.090 45.018 45.100 0.013 0.000 0.644 245 G HN 1.075 nan 8.290 nan 0.000 0.508 246 A N 0.081 122.906 122.820 0.008 0.000 2.386 246 A HA 0.520 4.841 4.320 0.001 0.000 0.246 246 A C 0.122 177.707 177.584 0.002 0.000 1.089 246 A CA 0.711 52.750 52.037 0.004 0.000 0.790 246 A CB 0.405 19.409 19.000 0.006 0.000 1.042 246 A HN 0.412 nan 8.150 nan 0.000 0.497 247 D N 1.205 121.602 120.400 -0.004 0.000 2.391 247 D HA 0.232 4.873 4.640 0.001 0.000 0.245 247 D C 0.688 176.983 176.300 -0.007 0.000 1.069 247 D CA -0.450 53.544 54.000 -0.011 0.000 0.831 247 D CB 1.937 42.722 40.800 -0.025 0.000 1.204 247 D HN 0.194 nan 8.370 nan 0.000 0.503 248 V N 4.496 124.408 119.914 -0.004 0.000 2.626 248 V HA -0.139 3.982 4.120 0.001 0.000 0.252 248 V C 1.858 177.949 176.094 -0.005 0.000 1.067 248 V CA 1.602 63.901 62.300 -0.001 0.000 1.081 248 V CB -0.162 31.663 31.823 0.003 0.000 0.686 248 V HN 0.523 nan 8.190 nan 0.000 0.468 249 E N -0.126 120.068 120.200 -0.011 0.000 2.107 249 E HA -0.180 4.171 4.350 0.001 0.000 0.191 249 E C 2.136 178.730 176.600 -0.009 0.000 0.982 249 E CA 1.259 57.651 56.400 -0.012 0.000 0.809 249 E CB -0.075 29.613 29.700 -0.019 0.000 0.756 249 E HN 0.745 nan 8.360 nan 0.000 0.459 250 E N 0.403 120.596 120.200 -0.011 0.000 2.051 250 E HA -0.124 4.226 4.350 0.001 0.000 0.192 250 E C 2.235 178.834 176.600 -0.002 0.000 0.991 250 E CA 1.097 57.492 56.400 -0.008 0.000 0.799 250 E CB 0.063 29.757 29.700 -0.010 0.000 0.748 250 E HN 0.016 nan 8.360 nan 0.000 0.449 251 V N 1.402 121.316 119.914 -0.001 0.000 2.343 251 V HA -0.265 3.855 4.120 0.001 0.000 0.247 251 V C 2.338 178.435 176.094 0.005 0.000 1.051 251 V CA 1.812 64.114 62.300 0.003 0.000 1.036 251 V CB -0.740 31.085 31.823 0.004 0.000 0.654 251 V HN 0.315 nan 8.190 nan 0.000 0.451 252 A N -0.086 122.737 122.820 0.005 0.000 1.902 252 A HA -0.236 4.085 4.320 0.001 0.000 0.217 252 A C 2.404 179.995 177.584 0.010 0.000 1.181 252 A CA 2.583 54.625 52.037 0.009 0.000 0.623 252 A CB -1.005 17.998 19.000 0.005 0.000 0.818 252 A HN 0.511 nan 8.150 nan 0.000 0.443 253 T N 0.308 114.865 114.554 0.007 0.000 2.708 253 T HA -0.009 4.341 4.350 0.001 0.000 0.266 253 T C 2.245 176.951 174.700 0.009 0.000 1.037 253 T CA 1.594 63.699 62.100 0.008 0.000 1.146 253 T CB -0.495 68.375 68.868 0.004 0.000 0.865 253 T HN 0.607 nan 8.240 nan 0.000 0.435 254 A N 1.216 124.040 122.820 0.007 0.000 1.883 254 A HA -0.049 4.272 4.320 0.001 0.000 0.217 254 A C 2.314 179.904 177.584 0.011 0.000 1.186 254 A CA 1.338 53.379 52.037 0.008 0.000 0.624 254 A CB -0.843 18.161 19.000 0.006 0.000 0.822 254 A HN 0.511 nan 8.150 nan 0.000 0.444 255 I N -0.438 120.139 120.570 0.012 0.000 2.179 255 I HA -0.200 3.971 4.170 0.001 0.000 0.242 255 I C 2.636 178.765 176.117 0.020 0.000 1.088 255 I CA 1.235 62.544 61.300 0.016 0.000 1.357 255 I CB -0.579 37.431 38.000 0.017 0.000 1.051 255 I HN 0.412 nan 8.210 nan 0.000 0.409 256 G N 0.217 109.030 108.800 0.022 0.000 2.509 256 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 256 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 256 G C 1.632 176.546 174.900 0.023 0.000 1.124 256 G CA 0.194 45.310 45.100 0.027 0.000 0.776 256 G HN 0.274 nan 8.290 nan 0.000 0.547 257 M N 0.551 120.162 119.600 0.018 0.000 2.619 257 M HA 0.078 4.559 4.480 0.001 0.000 0.251 257 M C 0.488 176.797 176.300 0.015 0.000 1.106 257 M CA 0.175 55.484 55.300 0.015 0.000 1.086 257 M CB 0.231 32.839 32.600 0.012 0.000 1.465 257 M HN -0.007 nan 8.290 nan 0.000 0.506 258 D N 1.344 121.754 120.400 0.016 0.000 2.338 258 D HA 0.004 4.645 4.640 0.001 0.000 0.255 258 D C 0.657 176.968 176.300 0.017 0.000 1.237 258 D CA 0.390 54.399 54.000 0.015 0.000 0.883 258 D CB 0.896 41.705 40.800 0.016 0.000 1.087 258 D HN 0.291 nan 8.370 nan 0.000 0.485 259 Q N 2.757 122.565 119.800 0.015 0.000 2.364 259 Q HA -0.128 4.212 4.340 0.001 0.000 0.209 259 Q C 1.587 177.596 176.000 0.015 0.000 0.977 259 Q CA 0.910 56.721 55.803 0.014 0.000 0.885 259 Q CB 0.299 29.043 28.738 0.011 0.000 0.941 259 Q HN 0.465 nan 8.270 nan 0.000 0.464 260 R N -0.288 120.222 120.500 0.017 0.000 2.189 260 R HA -0.021 4.320 4.340 0.001 0.000 0.218 260 R C 1.786 178.103 176.300 0.028 0.000 1.074 260 R CA 0.865 56.977 56.100 0.020 0.000 0.991 260 R CB 0.074 30.386 30.300 0.019 0.000 0.883 260 R HN 0.267 nan 8.270 nan 0.000 0.457 261 I N -0.617 119.971 120.570 0.030 0.000 2.810 261 I HA 0.147 4.317 4.170 0.001 0.000 0.262 261 I C 0.932 177.073 176.117 0.041 0.000 1.131 261 I CA 0.486 61.809 61.300 0.039 0.000 1.453 261 I CB -0.023 37.998 38.000 0.035 0.000 1.161 261 I HN 0.264 nan 8.210 nan 0.000 0.444 262 G N 2.351 111.172 108.800 0.035 0.000 2.733 262 G HA2 -0.240 3.720 3.960 0.001 0.000 0.686 262 G HA3 -0.240 3.720 3.960 0.001 0.000 0.686 262 G C -0.085 174.843 174.900 0.047 0.000 1.373 262 G CA 0.011 45.134 45.100 0.037 0.000 0.838 262 G HN 0.464 nan 8.290 nan 0.000 0.588 263 N N -0.708 118.021 118.700 0.048 0.000 2.230 263 N HA 0.133 4.873 4.740 0.001 0.000 0.202 263 N C 0.302 175.856 175.510 0.074 0.000 1.119 263 N CA 0.131 53.211 53.050 0.051 0.000 0.851 263 N CB 0.489 38.998 38.487 0.037 0.000 0.990 263 N HN 0.497 nan 8.380 nan 0.000 0.497 264 K N 0.371 120.835 120.400 0.107 0.000 2.118 264 K HA 0.252 4.573 4.320 0.001 0.000 0.267 264 K C -0.128 176.645 176.600 0.288 0.000 0.991 264 K CA -0.807 55.592 56.287 0.185 0.000 0.916 264 K CB 0.393 33.018 32.500 0.208 0.000 1.041 264 K HN 0.167 nan 8.250 nan 0.000 0.455 265 F N 0.537 120.490 119.950 0.006 0.000 3.080 265 F HA -0.249 4.279 4.527 0.001 0.000 0.292 265 F C 0.253 176.045 175.800 -0.014 0.000 0.891 265 F CA 0.140 58.133 58.000 -0.011 0.000 1.086 265 F CB -1.042 37.940 39.000 -0.030 0.000 1.095 265 F HN 0.408 nan 8.300 nan 0.000 0.633 266 L N -0.118 121.139 121.223 0.057 0.000 3.218 266 L HA 0.199 4.539 4.340 0.001 0.000 0.279 266 L C 0.410 177.275 176.870 -0.008 0.000 1.287 266 L CA -0.222 54.638 54.840 0.033 0.000 1.024 266 L CB 0.564 42.649 42.059 0.044 0.000 1.409 266 L HN -0.037 nan 8.230 nan 0.000 0.580 267 K N 1.913 122.283 120.400 -0.051 0.000 2.292 267 K HA 0.541 4.861 4.320 0.001 0.000 0.270 267 K C 0.181 176.748 176.600 -0.054 0.000 1.062 267 K CA -0.184 56.069 56.287 -0.058 0.000 0.916 267 K CB 1.106 33.553 32.500 -0.090 0.000 1.166 267 K HN 0.153 nan 8.250 nan 0.000 0.458 268 A N 3.186 125.985 122.820 -0.035 0.000 2.520 268 A HA 0.415 4.736 4.320 0.001 0.000 0.235 268 A C -0.131 177.419 177.584 -0.058 0.000 1.065 268 A CA 0.495 52.512 52.037 -0.034 0.000 0.764 268 A CB -0.065 18.921 19.000 -0.023 0.000 1.002 268 A HN 0.926 nan 8.150 nan 0.000 0.502 269 S N 0.079 115.733 115.700 -0.077 0.000 2.643 269 S HA 0.383 4.853 4.470 0.001 0.000 0.270 269 S C 0.469 174.950 174.600 -0.198 0.000 1.166 269 S CA 0.091 58.216 58.200 -0.125 0.000 0.815 269 S CB 0.829 63.974 63.200 -0.092 0.000 1.139 269 S HN 1.696 nan 8.310 nan 0.000 0.472 270 V N 0.525 120.250 119.914 -0.314 0.000 2.594 270 V HA 0.400 4.520 4.120 0.001 0.000 0.253 270 V C 0.930 176.876 176.094 -0.246 0.000 1.069 270 V CA 2.360 64.403 62.300 -0.428 0.000 1.082 270 V CB -0.300 31.153 31.823 -0.616 0.000 0.680 270 V HN 1.686 nan 8.190 nan 0.000 0.469 271 G N -1.068 107.629 108.800 -0.172 0.000 2.384 271 G HA2 0.324 4.285 3.960 0.001 0.000 0.300 271 G HA3 0.324 4.285 3.960 0.001 0.000 0.300 271 G C -0.832 174.012 174.900 -0.093 0.000 1.582 271 G CA -0.411 44.578 45.100 -0.186 0.000 0.875 271 G HN 0.620 nan 8.290 nan 0.000 0.628 272 F N 0.677 120.634 119.950 0.012 0.000 2.496 272 F HA 0.769 5.296 4.527 0.001 0.000 0.344 272 F C 0.715 176.605 175.800 0.149 0.000 1.155 272 F CA -0.162 57.895 58.000 0.095 0.000 1.302 272 F CB 0.769 39.817 39.000 0.079 0.000 1.159 272 F HN 0.780 nan 8.300 nan 0.000 0.595 273 G N -0.623 108.487 108.800 0.516 0.000 3.135 273 G HA2 0.708 4.668 3.960 0.001 0.000 0.278 273 G HA3 0.708 4.668 3.960 0.001 0.000 0.278 273 G C -0.499 174.375 174.900 -0.043 0.000 1.302 273 G CA -0.618 44.652 45.100 0.283 0.000 0.880 273 G HN 1.744 nan 8.290 nan 0.000 0.574 274 G N -1.691 106.699 108.800 -0.683 0.000 2.612 274 G HA2 0.304 4.265 3.960 0.001 0.000 0.686 274 G HA3 0.304 4.265 3.960 0.001 0.000 0.686 274 G C 0.724 175.296 174.900 -0.547 0.000 1.274 274 G CA 0.614 44.941 45.100 -1.289 0.000 0.849 274 G HN 1.962 nan 8.290 nan 0.000 0.595 275 S N -1.670 113.735 115.700 -0.492 0.000 2.650 275 S HA 0.223 4.694 4.470 0.001 0.000 0.219 275 S C 1.605 176.067 174.600 -0.231 0.000 0.960 275 S CA 1.479 59.520 58.200 -0.265 0.000 0.925 275 S CB -0.242 62.836 63.200 -0.203 0.000 0.775 275 S HN 1.094 nan 8.310 nan 0.000 0.525 276 C N -0.337 118.754 119.300 -0.348 0.000 2.378 276 C HA 0.443 4.903 4.460 0.001 0.000 0.389 276 C C 1.957 176.812 174.990 -0.225 0.000 1.394 276 C CA -0.310 58.504 59.018 -0.341 0.000 2.275 276 C CB -1.268 26.161 27.740 -0.518 0.000 2.567 276 C HN 0.528 nan 8.230 nan 0.000 0.556 277 F N 1.939 121.880 119.950 -0.014 0.000 2.051 277 F HA -0.144 4.383 4.527 0.001 0.000 0.296 277 F C 2.715 178.554 175.800 0.065 0.000 1.122 277 F CA 1.862 59.832 58.000 -0.051 0.000 1.201 277 F CB -1.328 37.495 39.000 -0.296 0.000 0.978 277 F HN 0.270 nan 8.300 nan 0.000 0.472 278 Q N 0.595 120.623 119.800 0.380 0.000 2.084 278 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 278 Q C 2.357 178.448 176.000 0.152 0.000 0.978 278 Q CA 1.897 57.880 55.803 0.301 0.000 0.844 278 Q CB -0.155 28.724 28.738 0.235 0.000 0.898 278 Q HN 0.391 nan 8.270 nan 0.000 0.426 279 K N -0.137 120.316 120.400 0.088 0.000 2.026 279 K HA -0.193 4.128 4.320 0.001 0.000 0.208 279 K C 1.411 178.033 176.600 0.038 0.000 1.048 279 K CA 1.857 58.168 56.287 0.040 0.000 0.929 279 K CB 0.005 32.505 32.500 -0.000 0.000 0.713 279 K HN 0.230 nan 8.250 nan 0.000 0.439 280 D N 0.245 120.666 120.400 0.035 0.000 2.117 280 D HA -0.130 4.511 4.640 0.001 0.000 0.197 280 D C 1.965 178.280 176.300 0.026 0.000 0.987 280 D CA 0.991 55.003 54.000 0.020 0.000 0.829 280 D CB -0.199 40.609 40.800 0.013 0.000 0.961 280 D HN 0.040 nan 8.370 nan 0.000 0.460 281 V N 0.902 120.856 119.914 0.066 0.000 2.343 281 V HA -0.191 3.930 4.120 0.001 0.000 0.247 281 V C 2.580 178.730 176.094 0.093 0.000 1.051 281 V CA 1.090 63.432 62.300 0.070 0.000 1.036 281 V CB -0.433 31.483 31.823 0.154 0.000 0.654 281 V HN 0.206 nan 8.190 nan 0.000 0.451 282 L N 0.201 121.487 121.223 0.105 0.000 2.141 282 L HA -0.166 4.175 4.340 0.001 0.000 0.209 282 L C 2.435 179.370 176.870 0.108 0.000 1.094 282 L CA 1.621 56.524 54.840 0.106 0.000 0.763 282 L CB -0.641 41.467 42.059 0.082 0.000 0.908 282 L HN 0.411 nan 8.230 nan 0.000 0.437 283 N N 0.436 119.182 118.700 0.077 0.000 2.106 283 N HA -0.204 4.536 4.740 0.001 0.000 0.188 283 N C 1.729 177.303 175.510 0.107 0.000 1.029 283 N CA 1.131 54.234 53.050 0.089 0.000 0.848 283 N CB -0.135 38.378 38.487 0.044 0.000 1.007 283 N HN 0.096 nan 8.380 nan 0.000 0.423 284 L N 0.167 121.414 121.223 0.041 0.000 2.046 284 L HA -0.063 4.277 4.340 0.001 0.000 0.208 284 L C 2.089 178.993 176.870 0.057 0.000 1.077 284 L CA 1.291 56.126 54.840 -0.009 0.000 0.747 284 L CB -0.714 41.247 42.059 -0.163 0.000 0.896 284 L HN 0.032 nan 8.230 nan 0.000 0.432 285 V N -1.128 118.855 119.914 0.115 0.000 2.343 285 V HA -0.341 3.779 4.120 0.001 0.000 0.247 285 V C 2.275 178.458 176.094 0.148 0.000 1.051 285 V CA 2.095 64.492 62.300 0.161 0.000 1.036 285 V CB -0.931 31.001 31.823 0.182 0.000 0.654 285 V HN 0.617 nan 8.190 nan 0.000 0.451 286 Y N 0.605 120.936 120.300 0.052 0.000 2.181 286 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 286 Y C 2.229 178.151 175.900 0.037 0.000 1.146 286 Y CA 1.861 59.985 58.100 0.041 0.000 1.164 286 Y CB -0.339 38.138 38.460 0.028 0.000 0.982 286 Y HN 0.233 nan 8.280 nan 0.000 0.515 287 L N -0.021 121.203 121.223 0.000 0.000 2.012 287 L HA -0.247 4.093 4.340 0.001 0.000 0.210 287 L C 2.342 179.149 176.870 -0.106 0.000 1.073 287 L CA 2.126 56.918 54.840 -0.079 0.000 0.748 287 L CB -1.389 40.682 42.059 0.020 0.000 0.891 287 L HN 0.423 nan 8.230 nan 0.000 0.431 288 C N 0.020 119.302 119.300 -0.031 0.000 2.413 288 C HA -0.172 4.288 4.460 0.001 0.000 0.276 288 C C 2.577 177.536 174.990 -0.051 0.000 1.236 288 C CA 1.229 60.245 59.018 -0.004 0.000 1.735 288 C CB -1.154 26.632 27.740 0.077 0.000 2.031 288 C HN 0.624 nan 8.230 nan 0.000 0.474 289 E N 0.885 121.030 120.200 -0.092 0.000 2.072 289 E HA -0.124 4.226 4.350 0.001 0.000 0.191 289 E C 2.391 178.890 176.600 -0.169 0.000 0.985 289 E CA 1.200 57.537 56.400 -0.106 0.000 0.801 289 E CB -0.292 29.352 29.700 -0.094 0.000 0.750 289 E HN 0.668 nan 8.360 nan 0.000 0.452 290 A N 1.169 123.801 122.820 -0.314 0.000 1.940 290 A HA -0.139 4.182 4.320 0.001 0.000 0.219 290 A C 1.980 179.480 177.584 -0.139 0.000 1.176 290 A CA 1.060 52.930 52.037 -0.279 0.000 0.631 290 A CB -0.409 18.352 19.000 -0.399 0.000 0.814 290 A HN 0.161 nan 8.150 nan 0.000 0.446 291 L N -0.389 120.768 121.223 -0.111 0.000 2.653 291 L HA 0.079 4.420 4.340 0.001 0.000 0.232 291 L C -0.204 176.637 176.870 -0.048 0.000 1.169 291 L CA -0.280 54.520 54.840 -0.067 0.000 0.951 291 L CB -0.459 41.567 42.059 -0.055 0.000 1.181 291 L HN 0.383 nan 8.230 nan 0.000 0.460 292 N N 1.277 119.948 118.700 -0.048 0.000 2.725 292 N HA -0.194 4.546 4.740 0.001 0.000 0.251 292 N C -0.298 175.201 175.510 -0.018 0.000 1.031 292 N CA 0.798 53.830 53.050 -0.029 0.000 0.720 292 N CB -1.191 37.281 38.487 -0.025 0.000 0.930 292 N HN 0.364 nan 8.380 nan 0.000 0.543 293 L N 0.443 121.660 121.223 -0.011 0.000 2.784 293 L HA 0.213 4.553 4.340 0.001 0.000 0.241 293 L C -1.175 175.712 176.870 0.027 0.000 1.352 293 L CA -1.284 53.561 54.840 0.009 0.000 0.911 293 L CB 1.028 43.097 42.059 0.017 0.000 1.227 293 L HN -0.081 nan 8.230 nan 0.000 0.501 294 P HA -0.141 nan 4.420 nan 0.000 0.220 294 P C 0.862 178.190 177.300 0.047 0.000 1.148 294 P CA 1.210 64.329 63.100 0.032 0.000 0.803 294 P CB 0.567 32.278 31.700 0.019 0.000 0.782 295 E N -0.091 120.131 120.200 0.036 0.000 2.072 295 E HA -0.091 4.260 4.350 0.001 0.000 0.191 295 E C 2.129 178.770 176.600 0.069 0.000 0.985 295 E CA 0.905 57.327 56.400 0.037 0.000 0.801 295 E CB -1.121 28.584 29.700 0.008 0.000 0.750 295 E HN 0.062 nan 8.360 nan 0.000 0.452 296 V N 0.990 120.955 119.914 0.085 0.000 2.453 296 V HA -0.191 3.929 4.120 0.001 0.000 0.247 296 V C 2.211 178.480 176.094 0.292 0.000 1.048 296 V CA 1.522 63.924 62.300 0.171 0.000 1.049 296 V CB -0.833 31.099 31.823 0.182 0.000 0.672 296 V HN 0.330 nan 8.190 nan 0.000 0.457 297 A N 1.847 124.786 122.820 0.199 0.000 1.865 297 A HA -0.277 4.043 4.320 0.001 0.000 0.217 297 A C 2.380 180.080 177.584 0.193 0.000 1.191 297 A CA 2.388 54.544 52.037 0.198 0.000 0.623 297 A CB -0.551 18.517 19.000 0.113 0.000 0.826 297 A HN 0.701 nan 8.150 nan 0.000 0.444 298 R N -2.335 118.243 120.500 0.130 0.000 2.148 298 R HA -0.086 4.255 4.340 0.001 0.000 0.223 298 R C 2.062 178.395 176.300 0.055 0.000 1.088 298 R CA 1.485 57.635 56.100 0.083 0.000 0.985 298 R CB -0.725 29.604 30.300 0.048 0.000 0.880 298 R HN 0.527 nan 8.270 nan 0.000 0.451 299 Y N 0.673 120.924 120.300 -0.082 0.000 2.145 299 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 299 Y C 1.396 177.093 175.900 -0.338 0.000 1.145 299 Y CA 1.609 59.548 58.100 -0.269 0.000 1.148 299 Y CB -0.226 37.989 38.460 -0.408 0.000 0.981 299 Y HN 0.049 nan 8.280 nan 0.000 0.507 300 W N 0.062 121.422 121.300 0.100 0.000 2.476 300 W HA -0.084 4.577 4.660 0.001 0.000 0.281 300 W C 2.545 179.057 176.519 -0.012 0.000 1.230 300 W CA 0.948 58.305 57.345 0.021 0.000 1.287 300 W CB -0.532 28.995 29.460 0.111 0.000 1.108 300 W HN 0.084 nan 8.180 nan 0.000 0.567 301 Q N 0.624 120.541 119.800 0.196 0.000 2.197 301 Q HA -0.252 4.088 4.340 0.001 0.000 0.207 301 Q C 2.073 178.105 176.000 0.052 0.000 0.984 301 Q CA 1.660 57.537 55.803 0.124 0.000 0.869 301 Q CB -0.513 28.280 28.738 0.092 0.000 0.906 301 Q HN 0.151 nan 8.270 nan 0.000 0.426 302 Q N -0.650 119.127 119.800 -0.039 0.000 2.197 302 Q HA -0.131 4.209 4.340 0.001 0.000 0.207 302 Q C 2.065 178.043 176.000 -0.036 0.000 0.984 302 Q CA 1.471 57.219 55.803 -0.091 0.000 0.869 302 Q CB -0.353 28.251 28.738 -0.224 0.000 0.906 302 Q HN 0.375 nan 8.270 nan 0.000 0.426 303 V N 0.769 120.698 119.914 0.025 0.000 2.358 303 V HA -0.232 3.889 4.120 0.001 0.000 0.246 303 V C 2.217 178.437 176.094 0.210 0.000 1.047 303 V CA 1.156 63.536 62.300 0.133 0.000 1.035 303 V CB -0.426 31.527 31.823 0.217 0.000 0.658 303 V HN 0.233 nan 8.190 nan 0.000 0.452 304 I N 0.283 120.960 120.570 0.178 0.000 2.193 304 I HA -0.141 4.029 4.170 0.001 0.000 0.240 304 I C 2.317 178.455 176.117 0.036 0.000 1.084 304 I CA 1.427 62.801 61.300 0.124 0.000 1.365 304 I CB -1.537 36.531 38.000 0.113 0.000 1.064 304 I HN 0.300 nan 8.210 nan 0.000 0.410 305 D N 0.456 120.876 120.400 0.033 0.000 2.158 305 D HA -0.248 4.392 4.640 0.001 0.000 0.197 305 D C 2.098 178.416 176.300 0.030 0.000 0.995 305 D CA 1.306 55.315 54.000 0.015 0.000 0.846 305 D CB -0.298 40.500 40.800 -0.004 0.000 0.941 305 D HN 0.208 nan 8.370 nan 0.000 0.456 306 M N 0.788 120.406 119.600 0.029 0.000 2.099 306 M HA -0.113 4.368 4.480 0.001 0.000 0.262 306 M C 1.574 177.916 176.300 0.069 0.000 1.067 306 M CA 1.431 56.773 55.300 0.071 0.000 1.124 306 M CB -0.630 31.998 32.600 0.046 0.000 1.353 306 M HN -0.151 nan 8.290 nan 0.000 0.410 307 N N 0.408 119.087 118.700 -0.035 0.000 2.104 307 N HA -0.178 4.563 4.740 0.001 0.000 0.190 307 N C 1.173 176.568 175.510 -0.193 0.000 1.024 307 N CA 1.891 54.808 53.050 -0.222 0.000 0.853 307 N CB -0.279 37.852 38.487 -0.593 0.000 1.008 307 N HN 0.409 nan 8.380 nan 0.000 0.424 308 D N -0.949 119.376 120.400 -0.125 0.000 2.097 308 D HA -0.183 4.457 4.640 0.001 0.000 0.195 308 D C 1.644 177.955 176.300 0.018 0.000 0.989 308 D CA 0.872 54.825 54.000 -0.079 0.000 0.827 308 D CB -0.628 40.147 40.800 -0.042 0.000 0.966 308 D HN 0.402 nan 8.370 nan 0.000 0.456 309 Y N 1.505 121.767 120.300 -0.064 0.000 2.165 309 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 309 Y C 2.396 178.264 175.900 -0.054 0.000 1.155 309 Y CA 1.946 60.017 58.100 -0.049 0.000 1.164 309 Y CB -0.412 38.023 38.460 -0.042 0.000 0.978 309 Y HN -0.110 nan 8.280 nan 0.000 0.513 310 Q N 0.545 120.236 119.800 -0.182 0.000 2.124 310 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 310 Q C 2.246 178.112 176.000 -0.224 0.000 0.977 310 Q CA 2.021 57.661 55.803 -0.272 0.000 0.850 310 Q CB -0.178 28.478 28.738 -0.137 0.000 0.901 310 Q HN 0.508 nan 8.270 nan 0.000 0.429 311 R N -0.611 119.797 120.500 -0.155 0.000 2.062 311 R HA -0.054 4.286 4.340 0.001 0.000 0.231 311 R C 2.510 178.737 176.300 -0.122 0.000 1.136 311 R CA 1.555 57.614 56.100 -0.067 0.000 0.948 311 R CB -0.367 29.933 30.300 -0.001 0.000 0.845 311 R HN 0.191 nan 8.270 nan 0.000 0.430 312 R N 1.428 121.810 120.500 -0.197 0.000 2.096 312 R HA -0.138 4.203 4.340 0.001 0.000 0.235 312 R C 2.319 178.378 176.300 -0.402 0.000 1.127 312 R CA 1.707 57.555 56.100 -0.421 0.000 0.968 312 R CB -0.040 30.154 30.300 -0.176 0.000 0.861 312 R HN 0.235 nan 8.270 nan 0.000 0.440 313 R N -1.024 119.255 120.500 -0.370 0.000 2.153 313 R HA -0.097 4.243 4.340 0.001 0.000 0.218 313 R C 1.919 178.092 176.300 -0.211 0.000 1.072 313 R CA 1.006 56.903 56.100 -0.338 0.000 0.990 313 R CB -0.672 29.310 30.300 -0.530 0.000 0.889 313 R HN 0.180 nan 8.270 nan 0.000 0.452 314 F N 2.385 122.143 119.950 -0.319 0.000 2.113 314 F HA 0.054 4.581 4.527 0.001 0.000 0.297 314 F C 2.459 178.069 175.800 -0.317 0.000 1.103 314 F CA 1.291 59.139 58.000 -0.254 0.000 1.248 314 F CB -0.407 38.482 39.000 -0.184 0.000 0.999 314 F HN 0.126 nan 8.300 nan 0.000 0.475 315 A N -0.856 121.776 122.820 -0.313 0.000 1.933 315 A HA -0.152 4.168 4.320 0.001 0.000 0.218 315 A C 2.367 179.671 177.584 -0.467 0.000 1.175 315 A CA 1.969 53.740 52.037 -0.443 0.000 0.628 315 A CB -1.195 17.485 19.000 -0.534 0.000 0.814 315 A HN 0.400 nan 8.150 nan 0.000 0.444 316 S N -0.669 114.785 115.700 -0.409 0.000 2.402 316 S HA -0.111 4.360 4.470 0.001 0.000 0.229 316 S C 2.040 176.447 174.600 -0.321 0.000 1.021 316 S CA 1.142 59.154 58.200 -0.315 0.000 0.974 316 S CB -0.259 62.799 63.200 -0.237 0.000 0.800 316 S HN 0.604 nan 8.310 nan 0.000 0.484 317 R N 0.663 120.940 120.500 -0.372 0.000 2.081 317 R HA 0.017 4.358 4.340 0.001 0.000 0.235 317 R C 2.144 178.072 176.300 -0.620 0.000 1.131 317 R CA 1.314 57.191 56.100 -0.371 0.000 0.960 317 R CB -0.495 29.621 30.300 -0.307 0.000 0.856 317 R HN 0.395 nan 8.270 nan 0.000 0.436 318 I N 0.539 120.532 120.570 -0.962 0.000 2.179 318 I HA -0.297 3.873 4.170 0.001 0.000 0.242 318 I C 2.265 177.973 176.117 -0.681 0.000 1.088 318 I CA 1.479 62.040 61.300 -1.231 0.000 1.357 318 I CB -0.245 37.080 38.000 -1.125 0.000 1.051 318 I HN 0.114 nan 8.210 nan 0.000 0.409 319 I N 0.458 120.742 120.570 -0.476 0.000 2.202 319 I HA -0.271 3.900 4.170 0.001 0.000 0.242 319 I C 2.072 178.025 176.117 -0.273 0.000 1.091 319 I CA 1.266 62.374 61.300 -0.319 0.000 1.368 319 I CB -0.486 37.378 38.000 -0.228 0.000 1.058 319 I HN 0.205 nan 8.210 nan 0.000 0.410 320 D N 0.553 120.806 120.400 -0.244 0.000 2.158 320 D HA -0.161 4.480 4.640 0.001 0.000 0.197 320 D C 2.339 178.515 176.300 -0.206 0.000 0.995 320 D CA 1.339 55.242 54.000 -0.162 0.000 0.846 320 D CB -0.163 40.568 40.800 -0.116 0.000 0.941 320 D HN 0.175 nan 8.370 nan 0.000 0.456 321 S N -0.193 115.299 115.700 -0.347 0.000 2.428 321 S HA 0.037 4.507 4.470 0.001 0.000 0.230 321 S C 1.648 175.794 174.600 -0.757 0.000 1.014 321 S CA 0.249 58.147 58.200 -0.502 0.000 0.957 321 S CB 0.122 62.913 63.200 -0.681 0.000 0.784 321 S HN 0.265 nan 8.310 nan 0.000 0.499 322 L N 1.037 121.877 121.223 -0.638 0.000 2.737 322 L HA 0.340 4.681 4.340 0.001 0.000 0.236 322 L C -0.404 176.180 176.870 -0.477 0.000 1.219 322 L CA -0.044 54.406 54.840 -0.650 0.000 1.021 322 L CB -0.711 41.104 42.059 -0.406 0.000 1.291 322 L HN 0.252 nan 8.230 nan 0.000 0.470 323 F N -1.046 118.864 119.950 -0.067 0.000 2.988 323 F HA -0.333 4.195 4.527 0.001 0.000 0.287 323 F C 1.155 176.923 175.800 -0.053 0.000 0.781 323 F CA 0.403 58.380 58.000 -0.039 0.000 1.221 323 F CB -2.067 36.927 39.000 -0.010 0.000 1.392 323 F HN 0.447 nan 8.300 nan 0.000 0.425 324 N N -0.247 118.467 118.700 0.023 0.000 2.753 324 N HA -0.217 4.523 4.740 0.001 0.000 0.251 324 N C -0.311 175.195 175.510 -0.006 0.000 1.097 324 N CA 1.616 54.661 53.050 -0.008 0.000 0.786 324 N CB -0.682 37.815 38.487 0.015 0.000 1.137 324 N HN 0.601 nan 8.380 nan 0.000 0.566 325 T N -1.094 113.456 114.554 -0.008 0.000 2.937 325 T HA 0.575 4.925 4.350 0.001 0.000 0.297 325 T C 0.241 174.891 174.700 -0.083 0.000 0.991 325 T CA -0.224 61.861 62.100 -0.025 0.000 0.990 325 T CB 1.049 69.925 68.868 0.014 0.000 0.991 325 T HN -0.055 nan 8.240 nan 0.000 0.440 326 V N 3.506 123.357 119.914 -0.104 0.000 3.253 326 V HA 0.236 4.356 4.120 0.001 0.000 0.320 326 V C 1.028 177.032 176.094 -0.149 0.000 1.442 326 V CA -0.360 61.848 62.300 -0.152 0.000 1.097 326 V CB 0.157 31.898 31.823 -0.135 0.000 1.008 326 V HN 0.901 nan 8.190 nan 0.000 0.463 327 T N 2.215 116.698 114.554 -0.119 0.000 2.867 327 T HA 0.095 4.445 4.350 0.001 0.000 0.297 327 T C 0.669 175.248 174.700 -0.203 0.000 0.989 327 T CA 0.530 62.550 62.100 -0.133 0.000 1.159 327 T CB 0.049 68.871 68.868 -0.077 0.000 0.928 327 T HN 0.546 nan 8.240 nan 0.000 0.538 328 D N 0.896 121.061 120.400 -0.391 0.000 3.070 328 D HA -0.147 4.493 4.640 0.001 0.000 0.220 328 D C 0.146 176.260 176.300 -0.310 0.000 1.176 328 D CA 1.157 54.777 54.000 -0.633 0.000 0.924 328 D CB -0.585 40.063 40.800 -0.252 0.000 1.124 328 D HN 0.609 nan 8.370 nan 0.000 0.411 329 K N 0.818 121.085 120.400 -0.221 0.000 2.249 329 K HA 0.232 4.552 4.320 0.001 0.000 0.280 329 K C 0.693 177.338 176.600 0.074 0.000 1.033 329 K CA -0.314 55.906 56.287 -0.111 0.000 0.946 329 K CB 1.614 33.856 32.500 -0.429 0.000 1.005 329 K HN -0.001 nan 8.250 nan 0.000 0.469 330 K N 4.168 124.721 120.400 0.253 0.000 2.258 330 K HA 0.269 4.590 4.320 0.001 0.000 0.284 330 K C -0.765 175.958 176.600 0.206 0.000 1.051 330 K CA -0.231 56.196 56.287 0.234 0.000 0.923 330 K CB 0.514 33.087 32.500 0.122 0.000 1.046 330 K HN 0.516 nan 8.250 nan 0.000 0.474 331 I N 3.135 123.815 120.570 0.184 0.000 2.533 331 I HA 0.276 4.447 4.170 0.001 0.000 0.290 331 I C -0.562 175.648 176.117 0.155 0.000 1.056 331 I CA -1.054 60.337 61.300 0.153 0.000 1.057 331 I CB 2.067 40.134 38.000 0.112 0.000 1.240 331 I HN 0.707 nan 8.210 nan 0.000 0.423 332 A N 7.583 130.480 122.820 0.127 0.000 2.289 332 A HA 0.637 4.958 4.320 0.001 0.000 0.298 332 A C -0.470 177.185 177.584 0.117 0.000 1.208 332 A CA -0.359 51.747 52.037 0.115 0.000 0.845 332 A CB 0.296 19.330 19.000 0.056 0.000 1.125 332 A HN 0.505 nan 8.150 nan 0.000 0.517 333 I N 4.186 124.842 120.570 0.142 0.000 2.328 333 I HA 0.205 4.375 4.170 0.001 0.000 0.287 333 I C -0.431 175.769 176.117 0.138 0.000 1.012 333 I CA -0.044 61.349 61.300 0.154 0.000 1.195 333 I CB 0.751 38.878 38.000 0.211 0.000 1.350 333 I HN 0.509 nan 8.210 nan 0.000 0.464 334 L N 6.030 127.274 121.223 0.034 0.000 2.259 334 L HA 0.636 4.977 4.340 0.001 0.000 0.288 334 L C 0.528 177.500 176.870 0.171 0.000 1.051 334 L CA -0.417 54.349 54.840 -0.123 0.000 0.824 334 L CB 1.044 42.632 42.059 -0.784 0.000 1.206 334 L HN 0.860 nan 8.230 nan 0.000 0.429 335 G N 2.200 111.283 108.800 0.471 0.000 3.434 335 G HA2 -0.220 3.740 3.960 0.001 0.000 0.686 335 G HA3 -0.220 3.740 3.960 0.001 0.000 0.686 335 G C -0.749 174.415 174.900 0.440 0.000 1.099 335 G CA -0.629 44.847 45.100 0.627 0.000 0.931 335 G HN 0.530 nan 8.290 nan 0.000 0.520 336 F N 2.399 122.506 119.950 0.260 0.000 2.667 336 F HA 0.638 5.165 4.527 0.000 0.000 0.288 336 F C 1.926 177.829 175.800 0.173 0.000 1.086 336 F CA 1.285 59.387 58.000 0.170 0.000 1.297 336 F CB 0.250 39.309 39.000 0.099 0.000 1.059 336 F HN 1.014 nan 8.300 nan 0.000 0.624 337 A N 0.795 123.798 122.820 0.305 0.000 2.507 337 A HA 0.080 4.400 4.320 0.001 0.000 0.235 337 A C 0.965 178.564 177.584 0.025 0.000 1.070 337 A CA 0.257 52.394 52.037 0.166 0.000 0.768 337 A CB -0.600 18.488 19.000 0.146 0.000 1.011 337 A HN 0.589 nan 8.150 nan 0.000 0.502 338 F N 0.564 120.493 119.950 -0.035 0.000 2.293 338 F HA 0.138 4.665 4.527 0.000 0.000 0.300 338 F C 0.721 176.482 175.800 -0.064 0.000 1.086 338 F CA 1.037 59.011 58.000 -0.044 0.000 1.375 338 F CB -0.189 38.808 39.000 -0.006 0.000 1.045 338 F HN 0.619 nan 8.300 nan 0.000 0.516 339 K N 0.651 120.542 120.400 -0.848 0.000 2.499 339 K HA 0.371 4.691 4.320 0.001 0.000 0.277 339 K C -1.110 175.008 176.600 -0.803 0.000 1.025 339 K CA -1.200 54.641 56.287 -0.743 0.000 0.900 339 K CB 1.412 33.384 32.500 -0.881 0.000 1.494 339 K HN 0.155 nan 8.250 nan 0.000 0.442 340 K N 0.169 120.076 120.400 -0.821 0.000 2.149 340 K HA 0.119 4.440 4.320 0.001 0.000 0.245 340 K C -0.836 175.127 176.600 -1.062 0.000 1.024 340 K CA 0.103 55.617 56.287 -1.288 0.000 0.899 340 K CB 0.056 32.024 32.500 -0.887 0.000 1.038 340 K HN 0.660 nan 8.250 nan 0.000 0.496 341 D N -0.572 119.011 120.400 -1.362 0.000 2.772 341 D HA -0.162 4.478 4.640 0.001 0.000 0.233 341 D C -0.720 175.473 176.300 -0.179 0.000 1.143 341 D CA 1.767 55.512 54.000 -0.424 0.000 0.700 341 D CB -1.343 39.333 40.800 -0.206 0.000 1.076 341 D HN 0.768 nan 8.370 nan 0.000 0.430 342 T N -3.118 111.331 114.554 -0.174 0.000 2.802 342 T HA 0.585 4.935 4.350 0.001 0.000 0.311 342 T C 0.849 175.641 174.700 0.153 0.000 1.405 342 T CA 0.006 62.115 62.100 0.015 0.000 1.016 342 T CB 1.657 70.472 68.868 -0.087 0.000 1.352 342 T HN -0.058 nan 8.240 nan 0.000 0.498 343 G N 0.734 109.623 108.800 0.149 0.000 3.126 343 G HA2 0.183 4.144 3.960 0.001 0.000 0.224 343 G HA3 0.183 4.144 3.960 0.001 0.000 0.224 343 G C 0.225 175.219 174.900 0.158 0.000 1.142 343 G CA -0.082 45.113 45.100 0.160 0.000 0.759 343 G HN 0.683 nan 8.290 nan 0.000 0.550 344 D N 1.299 121.795 120.400 0.161 0.000 2.417 344 D HA 0.138 4.778 4.640 0.001 0.000 0.250 344 D C 1.590 178.069 176.300 0.300 0.000 1.166 344 D CA 0.439 54.569 54.000 0.217 0.000 0.881 344 D CB 1.360 42.340 40.800 0.299 0.000 1.164 344 D HN 0.142 nan 8.370 nan 0.000 0.467 345 T N 0.676 115.369 114.554 0.232 0.000 3.054 345 T HA 0.187 4.537 4.350 0.001 0.000 0.255 345 T C 0.918 175.695 174.700 0.128 0.000 1.035 345 T CA -0.432 61.796 62.100 0.214 0.000 0.941 345 T CB 0.100 69.123 68.868 0.258 0.000 1.026 345 T HN 0.222 nan 8.240 nan 0.000 0.533 346 R N 2.566 123.107 120.500 0.067 0.000 2.502 346 R HA 0.078 4.419 4.340 0.001 0.000 0.292 346 R C 0.137 176.397 176.300 -0.067 0.000 0.998 346 R CA 0.126 56.206 56.100 -0.034 0.000 1.056 346 R CB -0.010 30.230 30.300 -0.099 0.000 0.939 346 R HN 0.275 nan 8.270 nan 0.000 0.411 347 E N -0.230 119.979 120.200 0.016 0.000 2.539 347 E HA -0.237 4.113 4.350 0.001 0.000 0.253 347 E C -0.402 176.285 176.600 0.144 0.000 1.145 347 E CA 1.050 57.520 56.400 0.117 0.000 0.738 347 E CB -1.380 28.358 29.700 0.064 0.000 1.308 347 E HN 0.587 nan 8.360 nan 0.000 0.409 348 S N -0.384 115.372 115.700 0.094 0.000 2.549 348 S HA 0.171 4.642 4.470 0.001 0.000 0.283 348 S C 1.471 176.120 174.600 0.081 0.000 1.320 348 S CA 0.360 58.612 58.200 0.087 0.000 1.058 348 S CB 0.939 64.094 63.200 -0.075 0.000 0.882 348 S HN 0.210 nan 8.310 nan 0.000 0.498 349 S N 3.834 119.588 115.700 0.090 0.000 2.440 349 S HA -0.090 4.381 4.470 0.001 0.000 0.238 349 S C 2.057 176.691 174.600 0.055 0.000 1.010 349 S CA 1.325 59.590 58.200 0.109 0.000 0.972 349 S CB -0.275 62.931 63.200 0.011 0.000 0.774 349 S HN 0.779 nan 8.310 nan 0.000 0.501 350 S N 1.804 117.438 115.700 -0.110 0.000 2.382 350 S HA -0.015 4.455 4.470 0.001 0.000 0.228 350 S C 1.724 176.143 174.600 -0.301 0.000 1.027 350 S CA 0.947 59.015 58.200 -0.220 0.000 0.991 350 S CB -0.382 62.540 63.200 -0.463 0.000 0.823 350 S HN 0.482 nan 8.310 nan 0.000 0.469 351 I N 0.076 120.363 120.570 -0.471 0.000 2.226 351 I HA -0.223 3.947 4.170 0.001 0.000 0.245 351 I C 2.010 177.949 176.117 -0.297 0.000 1.100 351 I CA 1.489 62.567 61.300 -0.370 0.000 1.374 351 I CB -0.389 37.337 38.000 -0.456 0.000 1.057 351 I HN 0.283 nan 8.210 nan 0.000 0.413 352 Y N 0.023 120.296 120.300 -0.045 0.000 2.243 352 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 352 Y C 2.444 178.424 175.900 0.133 0.000 1.124 352 Y CA 0.756 58.855 58.100 -0.003 0.000 1.159 352 Y CB -0.225 38.248 38.460 0.022 0.000 1.008 352 Y HN 0.015 nan 8.280 nan 0.000 0.527 353 I N -0.712 120.035 120.570 0.295 0.000 2.315 353 I HA -0.248 3.922 4.170 0.001 0.000 0.248 353 I C 2.192 178.434 176.117 0.209 0.000 1.117 353 I CA 1.269 62.750 61.300 0.302 0.000 1.404 353 I CB -1.385 36.770 38.000 0.258 0.000 1.071 353 I HN 0.128 nan 8.210 nan 0.000 0.419 354 S N 0.654 116.440 115.700 0.144 0.000 2.368 354 S HA -0.114 4.357 4.470 0.001 0.000 0.224 354 S C 1.917 176.561 174.600 0.074 0.000 1.029 354 S CA 0.950 59.228 58.200 0.130 0.000 0.988 354 S CB -0.084 63.234 63.200 0.198 0.000 0.838 354 S HN 0.426 nan 8.310 nan 0.000 0.462 355 K N 0.146 120.549 120.400 0.004 0.000 2.147 355 K HA -0.072 4.249 4.320 0.001 0.000 0.205 355 K C 1.744 178.313 176.600 -0.053 0.000 1.049 355 K CA 1.140 57.379 56.287 -0.079 0.000 0.936 355 K CB -0.290 32.087 32.500 -0.206 0.000 0.722 355 K HN 0.466 nan 8.250 nan 0.000 0.446 356 Y N 0.974 121.285 120.300 0.019 0.000 2.242 356 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 356 Y C 2.162 178.052 175.900 -0.017 0.000 1.137 356 Y CA 0.759 58.862 58.100 0.005 0.000 1.181 356 Y CB -0.023 38.437 38.460 0.000 0.000 0.989 356 Y HN -0.055 nan 8.280 nan 0.000 0.527 357 L N -1.149 120.156 121.223 0.137 0.000 2.131 357 L HA -0.183 4.157 4.340 0.001 0.000 0.206 357 L C 2.200 179.096 176.870 0.044 0.000 1.087 357 L CA 0.855 55.729 54.840 0.056 0.000 0.767 357 L CB -0.446 41.635 42.059 0.036 0.000 0.917 357 L HN 0.284 nan 8.230 nan 0.000 0.441 358 M N -0.237 119.392 119.600 0.049 0.000 2.108 358 M HA -0.262 4.218 4.480 0.001 0.000 0.261 358 M C 1.723 178.042 176.300 0.033 0.000 1.066 358 M CA 1.765 57.088 55.300 0.037 0.000 1.107 358 M CB -0.523 32.089 32.600 0.020 0.000 1.356 358 M HN 0.118 nan 8.290 nan 0.000 0.406 359 D N 0.193 120.613 120.400 0.033 0.000 2.351 359 D HA -0.121 4.520 4.640 0.001 0.000 0.216 359 D C 1.578 177.898 176.300 0.033 0.000 0.968 359 D CA 0.865 54.887 54.000 0.037 0.000 0.899 359 D CB 0.135 40.959 40.800 0.040 0.000 0.907 359 D HN 0.247 nan 8.370 nan 0.000 0.514 360 E N -0.994 119.221 120.200 0.024 0.000 2.474 360 E HA 0.181 4.531 4.350 0.001 0.000 0.195 360 E C 1.431 178.017 176.600 -0.022 0.000 1.039 360 E CA 0.573 56.971 56.400 -0.004 0.000 0.881 360 E CB 0.538 30.222 29.700 -0.026 0.000 0.970 360 E HN 0.282 nan 8.360 nan 0.000 0.486 361 G N 1.558 110.353 108.800 -0.009 0.000 2.136 361 G HA2 -0.293 3.667 3.960 0.001 0.000 0.242 361 G HA3 -0.293 3.667 3.960 0.001 0.000 0.242 361 G C 0.556 175.415 174.900 -0.068 0.000 0.989 361 G CA 0.204 45.290 45.100 -0.024 0.000 0.682 361 G HN 0.499 nan 8.290 nan 0.000 0.522 362 A N -0.260 122.540 122.820 -0.033 0.000 2.466 362 A HA 0.543 4.864 4.320 0.001 0.000 0.238 362 A C 0.253 177.884 177.584 0.078 0.000 1.074 362 A CA 0.307 52.328 52.037 -0.027 0.000 0.774 362 A CB 0.177 19.183 19.000 0.010 0.000 1.015 362 A HN 0.655 nan 8.150 nan 0.000 0.498 363 H N 0.961 120.075 119.070 0.073 0.000 2.685 363 H HA 0.386 4.943 4.556 0.001 0.000 0.286 363 H C -0.796 174.642 175.328 0.183 0.000 1.102 363 H CA -0.496 55.620 56.048 0.113 0.000 1.254 363 H CB 0.589 30.441 29.762 0.149 0.000 1.397 363 H HN 0.458 nan 8.280 nan 0.000 0.473 364 L N 4.562 125.927 121.223 0.237 0.000 2.275 364 L HA 0.267 4.608 4.340 0.001 0.000 0.288 364 L C 0.133 177.090 176.870 0.144 0.000 1.046 364 L CA -0.434 54.524 54.840 0.197 0.000 0.805 364 L CB 0.860 42.992 42.059 0.121 0.000 1.193 364 L HN 0.638 nan 8.230 nan 0.000 0.426 365 H N 5.254 124.369 119.070 0.075 0.000 2.551 365 H HA 0.465 5.021 4.556 0.000 0.000 0.321 365 H C -0.592 174.780 175.328 0.073 0.000 1.028 365 H CA -0.535 55.547 56.048 0.057 0.000 1.215 365 H CB 2.010 31.804 29.762 0.052 0.000 1.414 365 H HN 0.415 nan 8.280 nan 0.000 0.480 366 I N 4.012 124.654 120.570 0.120 0.000 2.378 366 I HA 0.139 4.310 4.170 0.001 0.000 0.291 366 I C -0.952 175.257 176.117 0.153 0.000 0.992 366 I CA -0.809 60.563 61.300 0.119 0.000 1.154 366 I CB 1.428 39.437 38.000 0.015 0.000 1.315 366 I HN 0.471 nan 8.210 nan 0.000 0.448 367 Y N 6.169 126.504 120.300 0.060 0.000 2.391 367 Y HA 0.505 5.056 4.550 0.000 0.000 0.341 367 Y C -1.317 174.654 175.900 0.120 0.000 0.965 367 Y CA -0.769 57.359 58.100 0.046 0.000 1.067 367 Y CB 1.438 39.909 38.460 0.018 0.000 1.199 367 Y HN 0.523 nan 8.280 nan 0.000 0.450 368 D N 7.576 127.476 120.400 -0.833 0.000 2.990 368 D HA 0.273 4.914 4.640 0.001 0.000 0.227 368 D C -2.439 173.209 176.300 -1.087 0.000 1.249 368 D CA -1.768 51.776 54.000 -0.759 0.000 0.891 368 D CB 3.299 44.020 40.800 -0.132 0.000 1.647 368 D HN 0.366 nan 8.370 nan 0.000 0.530 369 P HA -0.011 nan 4.420 nan 0.000 0.233 369 P C 0.779 177.739 177.300 -0.566 0.000 1.167 369 P CA 0.485 63.066 63.100 -0.865 0.000 0.770 369 P CB 0.707 31.837 31.700 -0.950 0.000 0.837 370 K N -0.958 119.166 120.400 -0.460 0.000 2.511 370 K HA 0.196 4.516 4.320 0.001 0.000 0.206 370 K C 0.656 177.224 176.600 -0.052 0.000 1.333 370 K CA 0.129 56.318 56.287 -0.164 0.000 0.957 370 K CB 0.017 32.543 32.500 0.044 0.000 1.172 370 K HN -0.101 nan 8.250 nan 0.000 0.547 371 V N 4.256 124.156 119.914 -0.022 0.000 2.508 371 V HA 0.289 4.410 4.120 0.001 0.000 0.281 371 V C -2.315 173.752 176.094 -0.044 0.000 1.041 371 V CA -1.676 60.641 62.300 0.029 0.000 1.016 371 V CB 0.723 32.620 31.823 0.123 0.000 0.984 371 V HN 0.336 nan 8.190 nan 0.000 0.478 372 P HA 0.115 nan 4.420 nan 0.000 0.267 372 P C 0.771 178.021 177.300 -0.083 0.000 1.200 372 P CA -0.329 62.738 63.100 -0.055 0.000 0.772 372 P CB 0.438 32.116 31.700 -0.037 0.000 0.855 373 R N 1.592 122.038 120.500 -0.090 0.000 2.120 373 R HA -0.171 4.170 4.340 0.001 0.000 0.234 373 R C 1.121 177.354 176.300 -0.112 0.000 1.123 373 R CA 1.549 57.581 56.100 -0.113 0.000 0.975 373 R CB -0.688 29.558 30.300 -0.089 0.000 0.866 373 R HN 0.289 nan 8.270 nan 0.000 0.446 374 E N 0.772 120.926 120.200 -0.077 0.000 2.150 374 E HA -0.185 4.165 4.350 0.001 0.000 0.193 374 E C 1.935 178.498 176.600 -0.062 0.000 0.985 374 E CA 1.217 57.579 56.400 -0.063 0.000 0.814 374 E CB -0.058 29.616 29.700 -0.042 0.000 0.752 374 E HN 0.343 nan 8.360 nan 0.000 0.466 375 Q N 0.318 120.084 119.800 -0.057 0.000 2.172 375 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 375 Q C 1.780 177.745 176.000 -0.058 0.000 0.964 375 Q CA 1.166 56.952 55.803 -0.027 0.000 0.855 375 Q CB -0.076 28.672 28.738 0.015 0.000 0.918 375 Q HN 0.353 nan 8.270 nan 0.000 0.444 376 I N -0.883 119.571 120.570 -0.192 0.000 2.252 376 I HA -0.225 3.945 4.170 0.001 0.000 0.245 376 I C 1.938 177.899 176.117 -0.260 0.000 1.102 376 I CA 0.689 61.719 61.300 -0.450 0.000 1.385 376 I CB -0.199 37.372 38.000 -0.715 0.000 1.064 376 I HN 0.035 nan 8.210 nan 0.000 0.414 377 V N 0.305 120.114 119.914 -0.175 0.000 2.295 377 V HA -0.234 3.886 4.120 0.001 0.000 0.246 377 V C 2.454 178.506 176.094 -0.070 0.000 1.049 377 V CA 1.508 63.740 62.300 -0.113 0.000 1.024 377 V CB -0.439 31.330 31.823 -0.090 0.000 0.648 377 V HN 0.228 nan 8.190 nan 0.000 0.447 378 V N 0.269 120.153 119.914 -0.050 0.000 2.332 378 V HA -0.279 3.842 4.120 0.001 0.000 0.248 378 V C 2.272 178.357 176.094 -0.014 0.000 1.055 378 V CA 2.288 64.575 62.300 -0.023 0.000 1.038 378 V CB -0.681 31.137 31.823 -0.008 0.000 0.651 378 V HN 0.568 nan 8.190 nan 0.000 0.450 379 D N -0.267 120.140 120.400 0.012 0.000 2.219 379 D HA -0.057 4.583 4.640 0.001 0.000 0.205 379 D C 1.833 178.137 176.300 0.008 0.000 0.970 379 D CA 1.092 55.125 54.000 0.055 0.000 0.851 379 D CB 0.009 40.948 40.800 0.233 0.000 0.943 379 D HN 0.372 nan 8.370 nan 0.000 0.488 380 L N -0.165 121.049 121.223 -0.015 0.000 2.607 380 L HA 0.123 4.464 4.340 0.001 0.000 0.228 380 L C 0.715 177.507 176.870 -0.130 0.000 1.123 380 L CA 0.002 54.805 54.840 -0.061 0.000 0.890 380 L CB 0.389 42.428 42.059 -0.033 0.000 1.103 380 L HN -0.242 nan 8.230 nan 0.000 0.468 381 S N -1.512 114.127 115.700 -0.101 0.000 2.610 381 S HA 0.268 4.738 4.470 0.001 0.000 0.273 381 S C -0.291 174.233 174.600 -0.127 0.000 1.274 381 S CA -0.449 57.697 58.200 -0.091 0.000 1.023 381 S CB 0.555 63.740 63.200 -0.025 0.000 0.962 381 S HN 0.179 nan 8.310 nan 0.000 0.523 382 H N 2.570 121.632 119.070 -0.012 0.000 2.899 382 H HA 0.225 4.781 4.556 0.001 0.000 0.303 382 H C -2.155 173.171 175.328 -0.003 0.000 1.042 382 H CA -0.990 55.053 56.048 -0.009 0.000 1.479 382 H CB 0.087 29.845 29.762 -0.006 0.000 1.493 382 H HN 0.286 nan 8.280 nan 0.000 0.534 383 P HA 0.089 nan 4.420 nan 0.000 0.271 383 P C 0.817 178.154 177.300 0.061 0.000 1.220 383 P CA 0.204 63.337 63.100 0.055 0.000 0.768 383 P CB 1.042 32.764 31.700 0.037 0.000 0.848 384 G N 1.409 110.237 108.800 0.047 0.000 2.141 384 G HA2 -0.158 3.803 3.960 0.001 0.000 0.242 384 G HA3 -0.158 3.803 3.960 0.001 0.000 0.242 384 G C -0.285 174.639 174.900 0.040 0.000 0.982 384 G CA -0.149 44.975 45.100 0.041 0.000 0.662 384 G HN 0.537 nan 8.290 nan 0.000 0.527 385 V N 0.518 120.461 119.914 0.049 0.000 2.349 385 V HA 0.754 4.874 4.120 0.001 0.000 0.284 385 V C 1.292 177.406 176.094 0.032 0.000 1.014 385 V CA 0.641 62.968 62.300 0.045 0.000 0.826 385 V CB 0.757 32.625 31.823 0.075 0.000 1.009 385 V HN 0.641 nan 8.190 nan 0.000 0.431 386 S N 3.476 119.188 115.700 0.021 0.000 2.428 386 S HA 0.262 4.732 4.470 0.001 0.000 0.230 386 S C 1.005 175.610 174.600 0.008 0.000 1.014 386 S CA 1.372 59.580 58.200 0.012 0.000 0.957 386 S CB 0.055 63.260 63.200 0.009 0.000 0.784 386 S HN 1.035 nan 8.310 nan 0.000 0.499 387 E N 1.426 121.633 120.200 0.011 0.000 2.373 387 E HA 0.480 4.831 4.350 0.001 0.000 0.251 387 E C -1.663 174.949 176.600 0.020 0.000 0.923 387 E CA -0.809 55.596 56.400 0.009 0.000 0.798 387 E CB 0.325 30.026 29.700 0.003 0.000 1.303 387 E HN 0.292 nan 8.360 nan 0.000 0.412 388 D N 1.376 121.794 120.400 0.029 0.000 2.312 388 D HA 0.123 4.763 4.640 0.001 0.000 0.252 388 D C 0.304 176.629 176.300 0.042 0.000 1.150 388 D CA -0.126 53.908 54.000 0.058 0.000 0.870 388 D CB 1.719 42.569 40.800 0.082 0.000 1.153 388 D HN 0.512 nan 8.370 nan 0.000 0.457 389 D N 2.245 122.672 120.400 0.045 0.000 2.144 389 D HA -0.162 4.479 4.640 0.001 0.000 0.200 389 D C 1.670 177.993 176.300 0.039 0.000 0.978 389 D CA 1.190 55.209 54.000 0.031 0.000 0.833 389 D CB 0.309 41.124 40.800 0.025 0.000 0.961 389 D HN 0.489 nan 8.370 nan 0.000 0.470 390 Q N -0.391 119.448 119.800 0.065 0.000 2.046 390 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 390 Q C 2.120 178.141 176.000 0.036 0.000 0.975 390 Q CA 1.065 56.908 55.803 0.066 0.000 0.836 390 Q CB 0.114 28.918 28.738 0.109 0.000 0.896 390 Q HN 0.182 nan 8.270 nan 0.000 0.428 391 V N 0.923 120.849 119.914 0.020 0.000 2.332 391 V HA -0.272 3.849 4.120 0.001 0.000 0.248 391 V C 2.382 178.460 176.094 -0.026 0.000 1.055 391 V CA 2.082 64.374 62.300 -0.013 0.000 1.038 391 V CB -0.657 31.150 31.823 -0.028 0.000 0.651 391 V HN 0.538 nan 8.190 nan 0.000 0.450 392 S N 0.392 116.081 115.700 -0.018 0.000 2.436 392 S HA -0.078 4.392 4.470 0.001 0.000 0.228 392 S C 2.190 176.767 174.600 -0.038 0.000 1.014 392 S CA 1.047 59.226 58.200 -0.035 0.000 0.950 392 S CB -0.386 62.798 63.200 -0.026 0.000 0.784 392 S HN 0.588 nan 8.310 nan 0.000 0.504 393 R N 1.548 122.041 120.500 -0.011 0.000 2.090 393 R HA 0.419 4.760 4.340 0.001 0.000 0.228 393 R C 2.232 178.526 176.300 -0.010 0.000 1.110 393 R CA 1.486 57.584 56.100 -0.003 0.000 0.973 393 R CB -1.398 28.924 30.300 0.037 0.000 0.869 393 R HN 0.595 nan 8.270 nan 0.000 0.440 394 L N -0.286 120.952 121.223 0.024 0.000 2.609 394 L HA 0.300 4.640 4.340 0.001 0.000 0.230 394 L C -0.370 176.511 176.870 0.019 0.000 1.087 394 L CA 0.108 55.003 54.840 0.093 0.000 0.874 394 L CB 1.118 43.248 42.059 0.118 0.000 1.114 394 L HN 0.068 nan 8.230 nan 0.000 0.488 395 V N -0.114 119.768 119.914 -0.053 0.000 2.448 395 V HA 0.396 4.516 4.120 0.001 0.000 0.295 395 V C -0.286 175.700 176.094 -0.180 0.000 1.025 395 V CA -0.333 61.911 62.300 -0.094 0.000 0.859 395 V CB 1.753 33.531 31.823 -0.076 0.000 0.988 395 V HN 0.032 nan 8.190 nan 0.000 0.431 396 T N 5.841 120.225 114.554 -0.282 0.000 2.841 396 T HA 0.637 4.987 4.350 0.001 0.000 0.283 396 T C -0.378 174.181 174.700 -0.235 0.000 1.000 396 T CA -0.264 61.624 62.100 -0.354 0.000 0.977 396 T CB 1.441 69.837 68.868 -0.786 0.000 0.979 396 T HN 0.383 nan 8.240 nan 0.000 0.446 397 I N 2.510 122.991 120.570 -0.148 0.000 2.321 397 I HA 0.302 4.473 4.170 0.001 0.000 0.291 397 I C 0.427 176.536 176.117 -0.013 0.000 0.998 397 I CA -0.439 60.811 61.300 -0.083 0.000 1.227 397 I CB 1.342 39.281 38.000 -0.103 0.000 1.368 397 I HN 0.504 nan 8.210 nan 0.000 0.466 398 S N 5.003 120.746 115.700 0.071 0.000 2.554 398 S HA 0.236 4.707 4.470 0.001 0.000 0.278 398 S C 0.788 175.492 174.600 0.173 0.000 1.242 398 S CA -0.668 57.608 58.200 0.126 0.000 1.051 398 S CB 1.514 64.812 63.200 0.164 0.000 0.986 398 S HN 0.494 nan 8.310 nan 0.000 0.502 399 K N 1.179 121.644 120.400 0.109 0.000 2.426 399 K HA 0.118 4.439 4.320 0.001 0.000 0.193 399 K C -0.207 176.442 176.600 0.083 0.000 1.028 399 K CA 0.296 56.653 56.287 0.116 0.000 1.047 399 K CB 0.124 32.656 32.500 0.053 0.000 0.821 399 K HN 0.787 nan 8.250 nan 0.000 0.513 400 D N -2.981 117.379 120.400 -0.067 0.000 2.655 400 D HA 0.127 4.767 4.640 0.001 0.000 0.229 400 D C -2.396 173.549 176.300 -0.591 0.000 1.229 400 D CA -1.818 51.938 54.000 -0.406 0.000 0.807 400 D CB 1.916 42.620 40.800 -0.159 0.000 1.514 400 D HN -0.327 nan 8.370 nan 0.000 0.444 401 P HA -0.192 nan 4.420 nan 0.000 0.218 401 P C 0.774 177.766 177.300 -0.513 0.000 1.148 401 P CA 1.239 63.879 63.100 -0.766 0.000 0.822 401 P CB -0.072 31.117 31.700 -0.851 0.000 0.784 402 Y N 0.409 120.582 120.300 -0.213 0.000 2.314 402 Y HA -0.093 4.458 4.550 0.001 0.000 0.293 402 Y C 2.812 178.654 175.900 -0.097 0.000 1.129 402 Y CA 0.889 58.909 58.100 -0.133 0.000 1.201 402 Y CB -1.053 37.337 38.460 -0.118 0.000 0.999 402 Y HN -0.015 nan 8.280 nan 0.000 0.541 403 E N 0.983 121.202 120.200 0.031 0.000 2.058 403 E HA -0.234 4.117 4.350 0.001 0.000 0.194 403 E C 2.367 178.959 176.600 -0.012 0.000 0.997 403 E CA 1.316 57.728 56.400 0.021 0.000 0.801 403 E CB -0.262 29.464 29.700 0.043 0.000 0.746 403 E HN 0.389 nan 8.360 nan 0.000 0.450 404 A N 0.212 123.026 122.820 -0.010 0.000 1.978 404 A HA -0.195 4.125 4.320 0.001 0.000 0.220 404 A C 2.532 180.081 177.584 -0.058 0.000 1.170 404 A CA 1.675 53.723 52.037 0.018 0.000 0.636 404 A CB -0.697 18.338 19.000 0.059 0.000 0.810 404 A HN 0.476 nan 8.150 nan 0.000 0.448 405 C N -0.547 118.721 119.300 -0.054 0.000 2.673 405 C HA 0.139 4.599 4.460 0.001 0.000 0.264 405 C C 0.853 175.831 174.990 -0.020 0.000 1.304 405 C CA -0.492 58.514 59.018 -0.019 0.000 1.727 405 C CB -1.043 26.700 27.740 0.003 0.000 1.932 405 C HN 0.592 nan 8.230 nan 0.000 0.563 406 D N 0.755 121.131 120.400 -0.040 0.000 2.349 406 D HA 0.353 4.994 4.640 0.001 0.000 0.266 406 D C 1.239 177.490 176.300 -0.082 0.000 1.293 406 D CA 1.534 55.508 54.000 -0.042 0.000 0.926 406 D CB -0.114 40.669 40.800 -0.028 0.000 1.090 406 D HN 0.533 nan 8.370 nan 0.000 0.502 407 G N 2.673 111.430 108.800 -0.073 0.000 2.143 407 G HA2 -0.132 3.829 3.960 0.001 0.000 0.249 407 G HA3 -0.132 3.829 3.960 0.001 0.000 0.249 407 G C 0.452 175.300 174.900 -0.087 0.000 0.981 407 G CA 0.239 45.286 45.100 -0.088 0.000 0.665 407 G HN 0.887 nan 8.290 nan 0.000 0.528 408 A N -0.514 122.274 122.820 -0.053 0.000 2.322 408 A HA 0.705 5.026 4.320 0.001 0.000 0.269 408 A C 1.043 178.634 177.584 0.013 0.000 1.094 408 A CA 0.299 52.350 52.037 0.024 0.000 0.807 408 A CB 0.322 19.358 19.000 0.060 0.000 1.047 408 A HN 0.439 nan 8.150 nan 0.000 0.487 409 H N 0.387 119.505 119.070 0.081 0.000 2.497 409 H HA 0.316 4.873 4.556 0.001 0.000 0.282 409 H C 0.623 176.086 175.328 0.225 0.000 1.003 409 H CA 1.269 57.395 56.048 0.129 0.000 1.307 409 H CB 0.473 30.298 29.762 0.105 0.000 1.437 409 H HN 0.751 nan 8.280 nan 0.000 0.544 410 A N 0.867 123.882 122.820 0.324 0.000 2.547 410 A HA 0.491 4.812 4.320 0.001 0.000 0.297 410 A C -1.207 176.520 177.584 0.240 0.000 1.056 410 A CA -0.518 51.721 52.037 0.336 0.000 0.688 410 A CB 1.772 20.973 19.000 0.334 0.000 1.282 410 A HN -0.023 nan 8.150 nan 0.000 0.400 411 V N 2.060 122.110 119.914 0.226 0.000 2.378 411 V HA 0.479 4.600 4.120 0.001 0.000 0.288 411 V C -0.520 175.675 176.094 0.168 0.000 1.016 411 V CA -0.526 61.859 62.300 0.142 0.000 0.840 411 V CB 1.424 33.299 31.823 0.087 0.000 0.994 411 V HN 0.667 nan 8.190 nan 0.000 0.431 412 V N 6.706 126.715 119.914 0.157 0.000 2.313 412 V HA 0.447 4.567 4.120 0.001 0.000 0.278 412 V C 0.006 176.199 176.094 0.165 0.000 1.017 412 V CA -0.327 62.097 62.300 0.207 0.000 0.823 412 V CB 1.457 33.381 31.823 0.168 0.000 1.010 412 V HN 0.692 nan 8.190 nan 0.000 0.443 413 I N 4.412 125.090 120.570 0.179 0.000 2.301 413 I HA 0.193 4.364 4.170 0.001 0.000 0.292 413 I C 0.681 176.913 176.117 0.191 0.000 1.046 413 I CA 0.031 61.401 61.300 0.117 0.000 1.282 413 I CB 0.914 38.977 38.000 0.105 0.000 1.409 413 I HN 0.659 nan 8.210 nan 0.000 0.484 414 C N 3.231 122.645 119.300 0.189 0.000 3.065 414 C HA 0.188 4.648 4.460 0.001 0.000 0.285 414 C C 0.945 176.006 174.990 0.118 0.000 1.257 414 C CA 0.190 59.292 59.018 0.139 0.000 1.691 414 C CB -0.258 27.566 27.740 0.141 0.000 2.089 414 C HN 0.727 nan 8.230 nan 0.000 0.630 415 T N 1.346 116.042 114.554 0.236 0.000 2.886 415 T HA 0.210 4.560 4.350 0.001 0.000 0.292 415 T C 0.230 175.054 174.700 0.208 0.000 1.012 415 T CA -0.231 61.965 62.100 0.159 0.000 0.982 415 T CB 1.435 70.408 68.868 0.176 0.000 1.018 415 T HN 0.329 nan 8.240 nan 0.000 0.451 416 E N 1.439 121.617 120.200 -0.037 0.000 2.301 416 E HA -0.022 4.328 4.350 0.001 0.000 0.195 416 E C -0.835 175.727 176.600 -0.064 0.000 1.171 416 E CA -0.559 55.839 56.400 -0.003 0.000 1.142 416 E CB -0.256 29.400 29.700 -0.073 0.000 1.218 416 E HN 0.637 nan 8.360 nan 0.000 0.448 417 W N 1.821 123.018 121.300 -0.171 0.000 2.347 417 W HA -0.003 4.657 4.660 0.000 0.000 0.333 417 W C 1.197 177.518 176.519 -0.331 0.000 1.383 417 W CA -0.181 56.925 57.345 -0.399 0.000 1.283 417 W CB 0.522 29.468 29.460 -0.857 0.000 1.253 417 W HN 0.111 nan 8.180 nan 0.000 0.563 418 D N 3.035 123.462 120.400 0.046 0.000 2.190 418 D HA -0.243 4.397 4.640 0.001 0.000 0.200 418 D C 2.185 178.511 176.300 0.042 0.000 0.992 418 D CA 2.014 56.041 54.000 0.045 0.000 0.854 418 D CB -0.134 40.695 40.800 0.048 0.000 0.936 418 D HN 0.574 nan 8.370 nan 0.000 0.462 419 M N -1.220 118.364 119.600 -0.027 0.000 2.279 419 M HA -0.095 4.385 4.480 0.001 0.000 0.264 419 M C 1.617 177.994 176.300 0.128 0.000 1.062 419 M CA 1.213 56.511 55.300 -0.002 0.000 1.099 419 M CB -0.564 31.994 32.600 -0.069 0.000 1.394 419 M HN -0.219 nan 8.290 nan 0.000 0.426 420 F N 2.611 122.657 119.950 0.160 0.000 2.333 420 F HA -0.066 4.461 4.527 0.001 0.000 0.300 420 F C 2.262 178.183 175.800 0.203 0.000 1.083 420 F CA 1.116 59.208 58.000 0.154 0.000 1.395 420 F CB -0.969 38.148 39.000 0.195 0.000 1.056 420 F HN 0.374 nan 8.300 nan 0.000 0.529 421 K N -0.394 120.202 120.400 0.328 0.000 2.432 421 K HA -0.018 4.302 4.320 0.001 0.000 0.196 421 K C 0.876 177.634 176.600 0.264 0.000 1.038 421 K CA 0.904 57.358 56.287 0.278 0.000 0.986 421 K CB -0.177 32.428 32.500 0.175 0.000 0.782 421 K HN 0.074 nan 8.250 nan 0.000 0.485 422 E N 1.243 121.567 120.200 0.206 0.000 2.479 422 E HA 0.141 4.491 4.350 0.001 0.000 0.193 422 E C 0.471 177.143 176.600 0.119 0.000 1.049 422 E CA -0.017 56.474 56.400 0.151 0.000 0.870 422 E CB 0.031 29.794 29.700 0.106 0.000 0.944 422 E HN 0.323 nan 8.360 nan 0.000 0.492 423 L N 1.560 122.818 121.223 0.058 0.000 2.482 423 L HA 0.020 4.360 4.340 0.001 0.000 0.273 423 L C 0.797 177.575 176.870 -0.154 0.000 1.228 423 L CA -0.073 54.659 54.840 -0.181 0.000 0.827 423 L CB 0.265 41.943 42.059 -0.634 0.000 1.099 423 L HN -0.131 nan 8.230 nan 0.000 0.494 424 D N 0.666 121.084 120.400 0.031 0.000 2.483 424 D HA 0.051 4.691 4.640 0.001 0.000 0.220 424 D C 0.603 176.941 176.300 0.065 0.000 1.173 424 D CA 0.087 54.135 54.000 0.080 0.000 0.964 424 D CB 0.225 41.055 40.800 0.050 0.000 1.046 424 D HN 0.267 nan 8.370 nan 0.000 0.517 425 Y N 1.375 121.791 120.300 0.193 0.000 2.293 425 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 425 Y C 2.197 178.296 175.900 0.332 0.000 1.137 425 Y CA 0.808 59.056 58.100 0.246 0.000 1.202 425 Y CB 0.134 38.678 38.460 0.139 0.000 0.990 425 Y HN 0.359 nan 8.280 nan 0.000 0.537 426 E N 1.109 121.506 120.200 0.328 0.000 2.058 426 E HA -0.241 4.109 4.350 0.001 0.000 0.194 426 E C 2.286 178.993 176.600 0.179 0.000 0.997 426 E CA 1.539 58.066 56.400 0.212 0.000 0.801 426 E CB -0.214 29.559 29.700 0.122 0.000 0.746 426 E HN 0.301 nan 8.360 nan 0.000 0.450 427 R N 0.120 120.697 120.500 0.128 0.000 2.083 427 R HA -0.126 4.214 4.340 0.001 0.000 0.237 427 R C 2.485 178.860 176.300 0.125 0.000 1.137 427 R CA 1.820 57.961 56.100 0.068 0.000 0.951 427 R CB -0.478 29.800 30.300 -0.037 0.000 0.851 427 R HN 0.318 nan 8.270 nan 0.000 0.434 428 I N 0.104 120.810 120.570 0.227 0.000 2.208 428 I HA -0.328 3.843 4.170 0.001 0.000 0.245 428 I C 2.712 178.975 176.117 0.244 0.000 1.097 428 I CA 1.522 62.980 61.300 0.265 0.000 1.363 428 I CB -0.619 37.567 38.000 0.310 0.000 1.051 428 I HN 0.414 nan 8.210 nan 0.000 0.413 429 H N 2.024 121.191 119.070 0.161 0.000 2.353 429 H HA -0.174 4.382 4.556 0.001 0.000 0.300 429 H C 2.126 177.378 175.328 -0.128 0.000 1.090 429 H CA 1.688 57.642 56.048 -0.156 0.000 1.327 429 H CB 0.182 29.698 29.762 -0.410 0.000 1.383 429 H HN 0.285 nan 8.280 nan 0.000 0.508 430 K N 0.483 120.842 120.400 -0.069 0.000 2.103 430 K HA -0.126 4.194 4.320 0.001 0.000 0.207 430 K C 1.952 178.458 176.600 -0.157 0.000 1.048 430 K CA 1.439 57.653 56.287 -0.121 0.000 0.930 430 K CB 0.077 32.559 32.500 -0.030 0.000 0.716 430 K HN 0.196 nan 8.250 nan 0.000 0.444 431 K N -0.214 120.125 120.400 -0.101 0.000 2.387 431 K HA 0.194 4.514 4.320 0.001 0.000 0.198 431 K C 0.229 176.765 176.600 -0.107 0.000 1.022 431 K CA -0.186 56.047 56.287 -0.089 0.000 1.128 431 K CB 0.398 32.872 32.500 -0.043 0.000 0.853 431 K HN 0.067 nan 8.250 nan 0.000 0.523 432 M N 0.973 120.481 119.600 -0.153 0.000 2.283 432 M HA 0.243 4.723 4.480 0.001 0.000 0.314 432 M C -0.034 176.140 176.300 -0.210 0.000 1.153 432 M CA -0.572 54.641 55.300 -0.145 0.000 1.084 432 M CB 0.911 33.458 32.600 -0.088 0.000 1.468 432 M HN -0.048 nan 8.290 nan 0.000 0.474 433 L N 1.923 123.011 121.223 -0.225 0.000 2.418 433 L HA 0.280 4.620 4.340 0.001 0.000 0.265 433 L C -0.033 176.719 176.870 -0.196 0.000 1.143 433 L CA -0.371 54.313 54.840 -0.259 0.000 0.809 433 L CB 0.421 42.199 42.059 -0.469 0.000 1.124 433 L HN 0.486 nan 8.230 nan 0.000 0.456 434 K N 2.427 122.741 120.400 -0.143 0.000 2.259 434 K HA 0.507 4.828 4.320 0.001 0.000 0.252 434 K C -2.292 174.304 176.600 -0.007 0.000 0.936 434 K CA -1.722 54.499 56.287 -0.111 0.000 0.810 434 K CB 1.130 33.551 32.500 -0.133 0.000 1.143 434 K HN 0.380 nan 8.250 nan 0.000 0.427 435 P HA 0.213 nan 4.420 nan 0.000 0.271 435 P C -0.996 176.160 177.300 -0.240 0.000 1.216 435 P CA -0.432 62.566 63.100 -0.169 0.000 0.771 435 P CB 0.708 32.273 31.700 -0.225 0.000 0.864 436 A N 3.556 126.203 122.820 -0.287 0.000 2.252 436 A HA 0.558 4.878 4.320 0.001 0.000 0.309 436 A C -0.628 176.877 177.584 -0.132 0.000 1.285 436 A CA -0.540 51.430 52.037 -0.111 0.000 0.900 436 A CB -0.278 18.658 19.000 -0.107 0.000 1.157 436 A HN 0.449 nan 8.150 nan 0.000 0.536 437 F N 1.743 121.765 119.950 0.121 0.000 2.450 437 F HA 0.589 5.116 4.527 0.001 0.000 0.332 437 F C 0.212 175.943 175.800 -0.115 0.000 1.093 437 F CA -0.465 57.488 58.000 -0.079 0.000 1.003 437 F CB 1.867 40.757 39.000 -0.184 0.000 1.151 437 F HN 0.340 nan 8.300 nan 0.000 0.474 438 I N 3.486 123.956 120.570 -0.166 0.000 2.389 438 I HA 0.291 4.462 4.170 0.001 0.000 0.288 438 I C -1.241 174.645 176.117 -0.386 0.000 0.999 438 I CA -0.517 60.643 61.300 -0.232 0.000 1.129 438 I CB 1.268 39.018 38.000 -0.417 0.000 1.288 438 I HN 0.380 nan 8.210 nan 0.000 0.444 439 F N 4.109 124.077 119.950 0.031 0.000 2.332 439 F HA 0.243 4.770 4.527 0.001 0.000 0.368 439 F C 0.361 176.275 175.800 0.190 0.000 1.110 439 F CA -0.720 57.313 58.000 0.054 0.000 1.087 439 F CB 0.708 39.627 39.000 -0.136 0.000 1.235 439 F HN 0.357 nan 8.300 nan 0.000 0.470 440 D N 2.696 123.265 120.400 0.281 0.000 2.411 440 D HA 0.200 4.840 4.640 0.001 0.000 0.225 440 D C 1.107 177.554 176.300 0.246 0.000 1.156 440 D CA -0.088 54.042 54.000 0.217 0.000 0.874 440 D CB 1.324 42.187 40.800 0.104 0.000 1.034 440 D HN 0.696 nan 8.370 nan 0.000 0.502 441 G N 3.398 112.298 108.800 0.168 0.000 3.026 441 G HA2 -0.064 3.897 3.960 0.001 0.000 0.208 441 G HA3 -0.064 3.897 3.960 0.001 0.000 0.208 441 G C 1.081 175.861 174.900 -0.201 0.000 1.169 441 G CA -0.104 44.815 45.100 -0.302 0.000 0.788 441 G HN 0.364 nan 8.290 nan 0.000 0.533 442 R N -0.504 119.973 120.500 -0.038 0.000 2.539 442 R HA 0.165 4.505 4.340 0.001 0.000 0.342 442 R C 0.472 176.775 176.300 0.005 0.000 0.941 442 R CA -0.489 55.595 56.100 -0.027 0.000 1.146 442 R CB 0.422 30.726 30.300 0.006 0.000 1.541 442 R HN 0.120 nan 8.270 nan 0.000 0.525 443 R N -0.106 120.416 120.500 0.036 0.000 3.875 443 R HA -0.126 4.215 4.340 0.001 0.000 0.321 443 R C 0.907 177.243 176.300 0.061 0.000 1.196 443 R CA 0.876 57.006 56.100 0.051 0.000 0.868 443 R CB -2.872 27.439 30.300 0.018 0.000 1.333 443 R HN 0.181 nan 8.270 nan 0.000 0.522 444 V N 0.240 120.202 119.914 0.080 0.000 3.129 444 V HA 0.036 4.156 4.120 0.001 0.000 0.259 444 V C 1.671 177.823 176.094 0.097 0.000 1.116 444 V CA 1.322 63.677 62.300 0.092 0.000 1.127 444 V CB -0.000 31.905 31.823 0.137 0.000 0.742 444 V HN 0.363 nan 8.190 nan 0.000 0.474 445 L N 0.055 121.331 121.223 0.088 0.000 2.741 445 L HA 0.326 4.666 4.340 0.001 0.000 0.237 445 L C 0.036 176.992 176.870 0.142 0.000 1.178 445 L CA -0.390 54.484 54.840 0.057 0.000 0.973 445 L CB -0.151 41.861 42.059 -0.078 0.000 1.255 445 L HN 0.215 nan 8.230 nan 0.000 0.498 446 D N 1.133 121.609 120.400 0.126 0.000 2.488 446 D HA 0.238 4.879 4.640 0.001 0.000 0.238 446 D C 1.349 177.683 176.300 0.058 0.000 1.138 446 D CA 1.555 55.597 54.000 0.070 0.000 0.873 446 D CB 1.085 41.885 40.800 0.000 0.000 1.183 446 D HN 0.295 nan 8.370 nan 0.000 0.458 447 G N 1.617 110.434 108.800 0.029 0.000 2.304 447 G HA2 -0.312 3.648 3.960 0.001 0.000 0.252 447 G HA3 -0.312 3.648 3.960 0.001 0.000 0.252 447 G C 1.066 176.003 174.900 0.062 0.000 1.014 447 G CA 0.321 45.441 45.100 0.033 0.000 0.619 447 G HN 0.499 nan 8.290 nan 0.000 0.525 448 L N 0.687 121.963 121.223 0.088 0.000 2.599 448 L HA 0.175 4.515 4.340 0.001 0.000 0.230 448 L C 2.256 179.147 176.870 0.034 0.000 1.141 448 L CA 0.363 55.221 54.840 0.031 0.000 0.877 448 L CB -0.517 41.509 42.059 -0.055 0.000 1.009 448 L HN 0.390 nan 8.230 nan 0.000 0.447 449 H N 0.462 119.492 119.070 -0.067 0.000 2.353 449 H HA -0.112 4.444 4.556 0.000 0.000 0.300 449 H C 1.707 177.005 175.328 -0.050 0.000 1.090 449 H CA 1.381 57.388 56.048 -0.069 0.000 1.327 449 H CB 0.365 30.097 29.762 -0.049 0.000 1.383 449 H HN 0.428 nan 8.280 nan 0.000 0.508 450 N N 0.864 119.621 118.700 0.095 0.000 2.142 450 N HA -0.148 4.593 4.740 0.001 0.000 0.186 450 N C 2.043 177.562 175.510 0.015 0.000 1.023 450 N CA 1.132 54.208 53.050 0.043 0.000 0.852 450 N CB -0.353 38.152 38.487 0.031 0.000 0.998 450 N HN 0.479 nan 8.380 nan 0.000 0.424 451 E N 1.409 121.617 120.200 0.013 0.000 2.085 451 E HA -0.093 4.258 4.350 0.001 0.000 0.194 451 E C 1.947 178.548 176.600 0.001 0.000 0.994 451 E CA 1.039 57.444 56.400 0.007 0.000 0.801 451 E CB -0.474 29.236 29.700 0.016 0.000 0.743 451 E HN 0.326 nan 8.360 nan 0.000 0.453 452 L N 0.093 121.296 121.223 -0.034 0.000 2.093 452 L HA -0.158 4.182 4.340 0.001 0.000 0.208 452 L C 2.793 179.693 176.870 0.051 0.000 1.085 452 L CA 1.498 56.331 54.840 -0.012 0.000 0.755 452 L CB -0.469 41.435 42.059 -0.259 0.000 0.904 452 L HN 0.247 nan 8.230 nan 0.000 0.435 453 Q N -0.695 119.097 119.800 -0.014 0.000 2.079 453 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 453 Q C 2.207 178.176 176.000 -0.052 0.000 0.974 453 Q CA 1.919 57.707 55.803 -0.025 0.000 0.840 453 Q CB -0.250 28.480 28.738 -0.014 0.000 0.898 453 Q HN 0.472 nan 8.270 nan 0.000 0.430 454 T N 1.500 116.029 114.554 -0.041 0.000 2.708 454 T HA -0.130 4.220 4.350 0.001 0.000 0.266 454 T C 1.872 176.504 174.700 -0.112 0.000 1.037 454 T CA 1.052 63.118 62.100 -0.057 0.000 1.146 454 T CB -0.229 68.621 68.868 -0.030 0.000 0.865 454 T HN 0.198 nan 8.240 nan 0.000 0.435 455 I N 0.566 121.063 120.570 -0.121 0.000 2.335 455 I HA -0.076 4.095 4.170 0.001 0.000 0.251 455 I C 2.013 177.740 176.117 -0.650 0.000 1.129 455 I CA 1.373 62.509 61.300 -0.272 0.000 1.402 455 I CB -0.299 37.625 38.000 -0.127 0.000 1.069 455 I HN 0.540 nan 8.210 nan 0.000 0.424 456 G N -0.447 108.062 108.800 -0.487 0.000 2.164 456 G HA2 -0.185 3.775 3.960 0.001 0.000 0.154 456 G HA3 -0.185 3.775 3.960 0.001 0.000 0.154 456 G C 0.116 174.781 174.900 -0.392 0.000 1.014 456 G CA -0.779 44.043 45.100 -0.464 0.000 0.683 456 G HN 0.140 nan 8.290 nan 0.000 0.500 457 F N 1.552 121.365 119.950 -0.228 0.000 2.418 457 F HA 0.448 4.975 4.527 0.000 0.000 0.341 457 F C 1.294 176.957 175.800 -0.228 0.000 1.120 457 F CA 0.079 57.975 58.000 -0.173 0.000 1.232 457 F CB 0.742 39.636 39.000 -0.177 0.000 1.175 457 F HN 0.005 nan 8.300 nan 0.000 0.569 458 Q N 3.156 122.893 119.800 -0.105 0.000 2.349 458 Q HA 0.326 4.666 4.340 0.001 0.000 0.254 458 Q C -0.922 174.988 176.000 -0.150 0.000 0.980 458 Q CA -0.639 55.061 55.803 -0.172 0.000 0.924 458 Q CB 1.555 30.082 28.738 -0.351 0.000 1.209 458 Q HN 0.435 nan 8.270 nan 0.000 0.445 459 I N 2.503 122.973 120.570 -0.167 0.000 2.339 459 I HA 0.223 4.393 4.170 0.001 0.000 0.290 459 I C -0.849 175.142 176.117 -0.211 0.000 0.994 459 I CA -0.075 61.043 61.300 -0.304 0.000 1.191 459 I CB 0.952 38.654 38.000 -0.498 0.000 1.343 459 I HN 0.483 nan 8.210 nan 0.000 0.458 460 E N 4.556 124.632 120.200 -0.207 0.000 2.288 460 E HA 0.583 4.934 4.350 0.001 0.000 0.268 460 E C -1.007 175.656 176.600 0.104 0.000 0.885 460 E CA -0.883 55.509 56.400 -0.013 0.000 0.767 460 E CB 2.333 32.032 29.700 -0.002 0.000 1.220 460 E HN 0.612 nan 8.360 nan 0.000 0.427 461 T N 0.943 115.620 114.554 0.206 0.000 2.812 461 T HA 0.452 4.802 4.350 0.001 0.000 0.294 461 T C -0.883 173.939 174.700 0.203 0.000 1.159 461 T CA -0.605 61.636 62.100 0.235 0.000 1.008 461 T CB 0.935 69.936 68.868 0.221 0.000 1.289 461 T HN 0.353 nan 8.240 nan 0.000 0.514 462 I N 2.088 122.750 120.570 0.154 0.000 2.533 462 I HA 0.354 4.525 4.170 0.001 0.000 0.284 462 I C 1.447 177.595 176.117 0.053 0.000 1.109 462 I CA 1.213 62.563 61.300 0.084 0.000 1.412 462 I CB 0.745 38.731 38.000 -0.023 0.000 1.396 462 I HN 1.050 nan 8.210 nan 0.000 0.543 463 G N 4.787 113.616 108.800 0.048 0.000 2.176 463 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 463 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 463 G C 0.043 174.960 174.900 0.028 0.000 1.024 463 G CA 0.051 45.170 45.100 0.032 0.000 0.755 463 G HN 0.635 nan 8.290 nan 0.000 0.507 464 K N 0.014 120.442 120.400 0.045 0.000 2.443 464 K HA 0.455 4.775 4.320 0.001 0.000 0.252 464 K C 0.377 177.009 176.600 0.053 0.000 0.933 464 K CA -0.966 55.342 56.287 0.035 0.000 0.792 464 K CB 1.094 33.610 32.500 0.027 0.000 1.185 464 K HN 0.103 nan 8.250 nan 0.000 0.425 465 K N 2.608 123.032 120.400 0.041 0.000 2.485 465 K HA 0.019 4.340 4.320 0.001 0.000 0.277 465 K C 0.089 176.724 176.600 0.059 0.000 0.990 465 K CA -0.186 56.129 56.287 0.047 0.000 0.994 465 K CB 0.618 33.139 32.500 0.035 0.000 0.906 465 K HN 0.354 nan 8.250 nan 0.000 0.488 466 V N 0.000 119.954 119.914 0.066 0.000 2.409 466 V HA 0.000 4.120 4.120 0.001 0.000 0.244 466 V CA 0.000 62.345 62.300 0.075 0.000 1.235 466 V CB 0.000 31.872 31.823 0.081 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556