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 2bpa_1_1 DATA FIRST_RESID 1 DATA SEQUENCE SNIQTGAERM PHDLSHLGFL AGQIGRLITI STTPVIAGDS FEMDAVGALR DATA SEQUENCE LSPLRRGLAI DSTVDIFTFY VPHRHVYGEQ WIKFMKDGVN ATPLPTVNTT DATA SEQUENCE GYIDHAAFLG TINPDTNKIP KHLFQGYLNI YNNYFKAPWM PDRTEANPNE DATA SEQUENCE LNQDDARYGF RCCHLKNIWT APLPPETELS RQMTTSTTSI DIMGLQAAYA DATA SEQUENCE NLHTDQERDY FMQRYRDVIS SFGGKTSYDA DNRPLLVMRS NLWASGYDVD DATA SEQUENCE GTDQTSLGQF SGRVQQTYKH SVPRFFVPEH GTMFTLALVR FPPTATKEIQ DATA SEQUENCE YLNAKGALTY TDIAGDPVLY GNLPPREISM KDVFRSGDSS KKFKIAEGQW DATA SEQUENCE YRYAPSYVSP AYHLLEGFPF IQEPPSGDLQ ERVLIRHHDY DQCFQSVQLL DATA SEQUENCE QWNSQVKFNV TVYRNLPTTR DSIMTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 N N 0.807 119.508 118.700 0.002 0.000 2.399 2 N HA 0.708 5.448 4.740 -0.000 0.000 0.295 2 N C -0.938 174.575 175.510 0.004 0.000 1.048 2 N CA -0.711 52.341 53.050 0.003 0.000 0.886 2 N CB 0.571 39.060 38.487 0.004 0.000 1.185 2 N HN 0.581 nan 8.380 nan 0.000 0.487 3 I N -0.408 120.165 120.570 0.005 0.000 3.023 3 I HA 0.311 4.481 4.170 -0.000 0.000 0.312 3 I C 0.066 176.188 176.117 0.009 0.000 1.056 3 I CA -0.821 60.483 61.300 0.007 0.000 1.033 3 I CB 1.197 39.200 38.000 0.005 0.000 1.233 3 I HN 0.406 nan 8.210 nan 0.000 0.462 4 Q N 2.021 121.828 119.800 0.012 0.000 2.815 4 Q HA 0.069 4.409 4.340 -0.000 0.000 0.235 4 Q C 0.783 176.794 176.000 0.018 0.000 1.354 4 Q CA 0.534 56.347 55.803 0.016 0.000 0.953 4 Q CB 0.159 28.908 28.738 0.018 0.000 1.613 4 Q HN 1.013 nan 8.270 nan 0.000 0.572 5 T N -1.683 112.881 114.554 0.016 0.000 2.962 5 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 5 T C 0.837 175.550 174.700 0.023 0.000 1.088 5 T CA 0.710 62.820 62.100 0.017 0.000 1.127 5 T CB 0.332 69.208 68.868 0.014 0.000 0.883 5 T HN 0.378 nan 8.240 nan 0.000 0.493 6 G N -0.009 108.806 108.800 0.025 0.000 3.108 6 G HA2 0.748 4.708 3.960 -0.000 0.000 0.268 6 G HA3 0.748 4.708 3.960 -0.000 0.000 0.268 6 G C -1.385 173.537 174.900 0.037 0.000 1.361 6 G CA -0.770 44.349 45.100 0.031 0.000 1.047 6 G HN 0.726 nan 8.290 nan 0.000 0.540 7 A N -0.459 122.388 122.820 0.044 0.000 2.589 7 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 7 A C -0.979 176.641 177.584 0.059 0.000 1.062 7 A CA -0.630 51.440 52.037 0.055 0.000 0.686 7 A CB 1.458 20.497 19.000 0.064 0.000 1.282 7 A HN 0.908 nan 8.150 nan 0.000 0.404 8 E N 1.263 121.503 120.200 0.067 0.000 2.171 8 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 8 E C -0.092 176.567 176.600 0.099 0.000 0.916 8 E CA -0.964 55.478 56.400 0.070 0.000 0.774 8 E CB 1.787 31.521 29.700 0.056 0.000 1.128 8 E HN 0.716 nan 8.360 nan 0.000 0.403 9 R N 4.981 125.544 120.500 0.104 0.000 2.480 9 R HA 0.066 4.405 4.340 -0.000 0.000 0.303 9 R C -0.224 176.184 176.300 0.180 0.000 0.985 9 R CA 0.391 56.578 56.100 0.145 0.000 1.051 9 R CB 0.257 30.635 30.300 0.129 0.000 0.935 9 R HN 0.808 nan 8.270 nan 0.000 0.410 10 M N 3.453 123.199 119.600 0.242 0.000 2.575 10 M HA 0.598 5.078 4.480 -0.000 0.000 0.284 10 M C -2.747 173.707 176.300 0.257 0.000 1.253 10 M CA -2.637 52.788 55.300 0.210 0.000 0.861 10 M CB 2.838 35.497 32.600 0.097 0.000 1.733 10 M HN 0.340 nan 8.290 nan 0.000 0.462 11 P HA 0.110 nan 4.420 nan 0.000 0.271 11 P C -1.415 175.815 177.300 -0.116 0.000 1.220 11 P CA 0.593 63.580 63.100 -0.188 0.000 0.768 11 P CB 0.102 31.615 31.700 -0.311 0.000 0.848 12 H N 1.754 120.693 119.070 -0.218 0.000 2.511 12 H HA 0.177 4.733 4.556 -0.000 0.000 0.328 12 H C -0.364 174.882 175.328 -0.136 0.000 1.044 12 H CA -0.475 55.502 56.048 -0.118 0.000 1.212 12 H CB 1.540 31.264 29.762 -0.063 0.000 1.428 12 H HN 0.395 nan 8.280 nan 0.000 0.483 13 D N 4.791 125.175 120.400 -0.026 0.000 2.411 13 D HA 0.085 4.725 4.640 -0.000 0.000 0.225 13 D C 0.089 176.406 176.300 0.029 0.000 1.156 13 D CA -0.270 53.713 54.000 -0.029 0.000 0.874 13 D CB 0.343 41.117 40.800 -0.043 0.000 1.034 13 D HN 0.481 nan 8.370 nan 0.000 0.502 14 L N 2.490 123.740 121.223 0.046 0.000 2.984 14 L HA 0.223 4.563 4.340 -0.000 0.000 0.246 14 L C 0.789 177.785 176.870 0.210 0.000 1.268 14 L CA -0.381 54.522 54.840 0.105 0.000 1.054 14 L CB 0.070 42.188 42.059 0.098 0.000 1.393 14 L HN 0.182 nan 8.230 nan 0.000 0.532 15 S N 0.199 115.985 115.700 0.143 0.000 2.573 15 S HA 0.255 4.724 4.470 -0.000 0.000 0.277 15 S C -0.344 174.415 174.600 0.265 0.000 1.346 15 S CA 0.031 58.318 58.200 0.144 0.000 1.034 15 S CB 0.231 63.456 63.200 0.042 0.000 0.879 15 S HN 0.631 nan 8.310 nan 0.000 0.528 16 H N -1.401 117.754 119.070 0.142 0.000 3.024 16 H HA 0.533 5.089 4.556 -0.000 0.000 0.324 16 H C -1.459 173.995 175.328 0.210 0.000 1.347 16 H CA -1.167 54.973 56.048 0.153 0.000 1.182 16 H CB 0.046 29.890 29.762 0.136 0.000 1.889 16 H HN 0.380 nan 8.280 nan 0.000 0.528 17 L N 0.933 122.286 121.223 0.218 0.000 2.421 17 L HA 0.704 5.044 4.340 -0.000 0.000 0.263 17 L C 0.621 177.630 176.870 0.232 0.000 1.122 17 L CA -0.511 54.374 54.840 0.075 0.000 0.804 17 L CB 1.172 43.271 42.059 0.066 0.000 1.150 17 L HN 0.925 nan 8.230 nan 0.000 0.457 18 G N 0.964 109.771 108.800 0.012 0.000 2.683 18 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 18 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 18 G C -1.402 173.390 174.900 -0.179 0.000 1.432 18 G CA -0.215 45.005 45.100 0.200 0.000 0.978 18 G HN 0.286 nan 8.290 nan 0.000 0.513 19 F N 2.882 122.924 119.950 0.154 0.000 2.366 19 F HA 0.473 5.000 4.527 -0.000 0.000 0.366 19 F C 0.359 176.214 175.800 0.091 0.000 1.096 19 F CA -0.633 57.423 58.000 0.093 0.000 1.060 19 F CB 1.405 40.441 39.000 0.060 0.000 1.282 19 F HN 0.124 nan 8.300 nan 0.000 0.450 20 L N 2.780 124.122 121.223 0.198 0.000 2.332 20 L HA 1.009 5.349 4.340 -0.000 0.000 0.269 20 L C -0.213 176.614 176.870 -0.071 0.000 1.016 20 L CA -1.227 53.686 54.840 0.122 0.000 0.809 20 L CB 1.838 44.064 42.059 0.278 0.000 1.280 20 L HN 0.571 nan 8.230 nan 0.000 0.447 21 A N 0.235 122.829 122.820 -0.377 0.000 2.565 21 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 21 A C -0.709 176.262 177.584 -1.022 0.000 1.062 21 A CA 0.119 51.710 52.037 -0.744 0.000 0.723 21 A CB 1.493 20.282 19.000 -0.351 0.000 1.282 21 A HN 0.888 nan 8.150 nan 0.000 0.400 22 G N 0.194 108.000 108.800 -1.656 0.000 2.749 22 G HA2 0.611 4.571 3.960 -0.000 0.000 0.300 22 G HA3 0.611 4.571 3.960 -0.000 0.000 0.300 22 G C -1.460 172.964 174.900 -0.795 0.000 1.352 22 G CA -0.439 44.076 45.100 -0.976 0.000 0.789 22 G HN 0.670 nan 8.290 nan 0.000 0.509 23 Q N -0.860 118.745 119.800 -0.325 0.000 2.207 23 Q HA 0.461 4.801 4.340 -0.000 0.000 0.237 23 Q C 1.313 177.392 176.000 0.131 0.000 0.998 23 Q CA -0.975 54.676 55.803 -0.253 0.000 0.951 23 Q CB 1.620 30.019 28.738 -0.566 0.000 1.213 23 Q HN 0.328 nan 8.270 nan 0.000 0.499 24 I N -0.043 120.612 120.570 0.141 0.000 2.235 24 I HA -0.059 4.111 4.170 -0.000 0.000 0.241 24 I C 1.470 177.632 176.117 0.074 0.000 1.085 24 I CA 1.559 62.926 61.300 0.111 0.000 1.378 24 I CB -0.851 37.147 38.000 -0.004 0.000 1.076 24 I HN 0.720 nan 8.210 nan 0.000 0.415 25 G N 1.286 110.165 108.800 0.131 0.000 3.502 25 G HA2 0.163 4.123 3.960 -0.000 0.000 0.267 25 G HA3 0.163 4.123 3.960 -0.000 0.000 0.267 25 G C 0.459 175.438 174.900 0.131 0.000 1.090 25 G CA -0.356 44.802 45.100 0.097 0.000 0.795 25 G HN 0.199 nan 8.290 nan 0.000 0.535 26 R N 0.115 120.707 120.500 0.154 0.000 2.346 26 R HA 0.416 4.756 4.340 -0.000 0.000 0.311 26 R C -1.037 175.364 176.300 0.169 0.000 0.983 26 R CA -0.883 55.322 56.100 0.175 0.000 0.880 26 R CB 2.120 32.521 30.300 0.168 0.000 1.100 26 R HN 0.103 nan 8.270 nan 0.000 0.453 27 L N 4.571 125.874 121.223 0.134 0.000 2.369 27 L HA 0.314 4.654 4.340 -0.000 0.000 0.279 27 L C -0.624 176.357 176.870 0.185 0.000 1.108 27 L CA 0.396 55.261 54.840 0.042 0.000 0.852 27 L CB 0.203 42.128 42.059 -0.223 0.000 1.169 27 L HN 0.581 nan 8.230 nan 0.000 0.452 28 I N 3.492 124.186 120.570 0.208 0.000 2.569 28 I HA 0.372 4.542 4.170 -0.000 0.000 0.296 28 I C -0.193 176.054 176.117 0.217 0.000 1.028 28 I CA -0.372 61.064 61.300 0.226 0.000 1.082 28 I CB 2.069 40.219 38.000 0.250 0.000 1.264 28 I HN 0.565 nan 8.210 nan 0.000 0.429 29 T N 7.472 122.126 114.554 0.167 0.000 2.814 29 T HA 0.243 4.593 4.350 -0.000 0.000 0.297 29 T C 1.087 175.874 174.700 0.146 0.000 0.956 29 T CA -0.093 62.110 62.100 0.171 0.000 1.123 29 T CB 0.439 69.387 68.868 0.134 0.000 0.902 29 T HN 0.563 nan 8.240 nan 0.000 0.528 30 I N -0.127 120.545 120.570 0.170 0.000 4.187 30 I HA 0.490 4.660 4.170 -0.000 0.000 0.326 30 I C 0.636 176.798 176.117 0.074 0.000 1.302 30 I CA -0.273 61.154 61.300 0.212 0.000 1.196 30 I CB 0.668 38.879 38.000 0.352 0.000 1.095 30 I HN 0.449 nan 8.210 nan 0.000 0.411 31 S N 0.455 116.111 115.700 -0.072 0.000 2.537 31 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 31 S C -0.720 173.751 174.600 -0.216 0.000 1.148 31 S CA -0.027 57.986 58.200 -0.312 0.000 0.868 31 S CB 1.721 64.356 63.200 -0.941 0.000 1.115 31 S HN 0.452 nan 8.310 nan 0.000 0.461 32 T N 0.622 115.019 114.554 -0.261 0.000 2.993 32 T HA 0.699 5.049 4.350 -0.000 0.000 0.312 32 T C -1.181 173.374 174.700 -0.243 0.000 1.115 32 T CA -0.659 61.250 62.100 -0.319 0.000 1.027 32 T CB 1.592 70.154 68.868 -0.510 0.000 1.116 32 T HN 0.464 nan 8.240 nan 0.000 0.464 33 T N 4.671 119.111 114.554 -0.190 0.000 2.890 33 T HA 0.581 4.930 4.350 -0.000 0.000 0.295 33 T C -2.918 171.721 174.700 -0.101 0.000 0.993 33 T CA -1.235 60.820 62.100 -0.076 0.000 0.979 33 T CB 1.606 70.565 68.868 0.152 0.000 0.967 33 T HN 0.491 nan 8.240 nan 0.000 0.441 34 P HA 0.304 nan 4.420 nan 0.000 0.276 34 P C -0.399 176.900 177.300 -0.002 0.000 1.243 34 P CA -0.468 62.614 63.100 -0.030 0.000 0.768 34 P CB 0.590 32.305 31.700 0.026 0.000 0.856 35 V N 2.029 121.931 119.914 -0.019 0.000 2.667 35 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 35 V C -0.074 175.986 176.094 -0.055 0.000 1.048 35 V CA -0.986 61.300 62.300 -0.023 0.000 0.928 35 V CB 1.519 33.316 31.823 -0.042 0.000 1.004 35 V HN 0.269 nan 8.190 nan 0.000 0.444 36 I N 2.684 123.168 120.570 -0.144 0.000 2.607 36 I HA 0.693 4.863 4.170 -0.000 0.000 0.305 36 I C 0.961 176.826 176.117 -0.420 0.000 0.995 36 I CA -0.725 60.347 61.300 -0.380 0.000 1.148 36 I CB 1.775 39.620 38.000 -0.258 0.000 1.323 36 I HN 0.942 nan 8.210 nan 0.000 0.461 37 A N 3.759 126.183 122.820 -0.659 0.000 2.548 37 A HA 0.413 4.733 4.320 -0.000 0.000 0.247 37 A C 1.158 178.623 177.584 -0.199 0.000 1.067 37 A CA 0.719 52.591 52.037 -0.275 0.000 0.757 37 A CB -0.719 18.278 19.000 -0.004 0.000 0.996 37 A HN 1.308 nan 8.150 nan 0.000 0.504 38 G N 2.336 110.969 108.800 -0.279 0.000 2.157 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 38 G C -0.257 174.579 174.900 -0.105 0.000 0.982 38 G CA 0.509 45.538 45.100 -0.119 0.000 0.650 38 G HN 1.277 nan 8.290 nan 0.000 0.527 39 D N 0.002 120.285 120.400 -0.195 0.000 2.332 39 D HA 0.673 5.312 4.640 -0.000 0.000 0.252 39 D C 0.021 176.313 176.300 -0.013 0.000 1.050 39 D CA -0.547 53.428 54.000 -0.042 0.000 0.970 39 D CB 1.328 42.107 40.800 -0.034 0.000 1.141 39 D HN 0.028 nan 8.370 nan 0.000 0.485 40 S N -0.042 115.749 115.700 0.152 0.000 2.451 40 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 40 S C -1.486 173.311 174.600 0.328 0.000 1.116 40 S CA -0.761 57.575 58.200 0.226 0.000 1.093 40 S CB -0.040 63.302 63.200 0.237 0.000 1.017 40 S HN 0.417 nan 8.310 nan 0.000 0.482 41 F N 4.303 124.357 119.950 0.173 0.000 2.520 41 F HA 0.611 5.138 4.527 -0.000 0.000 0.322 41 F C -0.521 175.383 175.800 0.175 0.000 1.103 41 F CA -0.771 57.327 58.000 0.164 0.000 0.926 41 F CB 1.240 40.325 39.000 0.142 0.000 1.154 41 F HN 0.626 nan 8.300 nan 0.000 0.453 42 E N 6.695 126.635 120.200 -0.434 0.000 2.356 42 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 42 E C -1.703 174.541 176.600 -0.594 0.000 0.904 42 E CA -1.170 55.050 56.400 -0.301 0.000 0.757 42 E CB 3.032 32.706 29.700 -0.044 0.000 1.232 42 E HN 0.770 nan 8.360 nan 0.000 0.442 43 M N 1.884 121.296 119.600 -0.313 0.000 2.421 43 M HA 0.347 4.827 4.480 -0.000 0.000 0.287 43 M C -2.176 174.088 176.300 -0.060 0.000 1.183 43 M CA -0.572 54.616 55.300 -0.187 0.000 0.916 43 M CB 2.495 35.078 32.600 -0.027 0.000 1.701 43 M HN 0.546 nan 8.290 nan 0.000 0.470 44 D N 3.530 123.908 120.400 -0.036 0.000 2.440 44 D HA 0.480 5.119 4.640 -0.000 0.000 0.252 44 D C -1.043 175.241 176.300 -0.027 0.000 1.180 44 D CA 0.007 53.984 54.000 -0.037 0.000 0.894 44 D CB 1.888 42.651 40.800 -0.061 0.000 1.111 44 D HN 0.698 nan 8.370 nan 0.000 0.544 45 A N 2.060 124.897 122.820 0.028 0.000 2.269 45 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 45 A C -0.247 177.225 177.584 -0.187 0.000 1.266 45 A CA -0.571 51.425 52.037 -0.069 0.000 0.894 45 A CB 0.919 20.009 19.000 0.149 0.000 1.147 45 A HN 0.329 nan 8.150 nan 0.000 0.537 46 V N 3.309 123.013 119.914 -0.350 0.000 2.569 46 V HA 0.890 5.010 4.120 -0.000 0.000 0.301 46 V C 0.057 175.810 176.094 -0.568 0.000 1.044 46 V CA 0.773 62.829 62.300 -0.406 0.000 0.874 46 V CB 1.363 33.038 31.823 -0.247 0.000 1.002 46 V HN 1.575 nan 8.190 nan 0.000 0.424 47 G N 4.298 112.580 108.800 -0.864 0.000 2.634 47 G HA2 0.873 4.833 3.960 -0.000 0.000 0.309 47 G HA3 0.873 4.833 3.960 -0.000 0.000 0.309 47 G C -1.177 173.324 174.900 -0.663 0.000 1.299 47 G CA -0.222 44.446 45.100 -0.719 0.000 0.798 47 G HN 1.575 nan 8.290 nan 0.000 0.490 48 A N -0.719 121.919 122.820 -0.304 0.000 2.355 48 A HA 0.775 5.094 4.320 -0.000 0.000 0.317 48 A C -1.250 176.433 177.584 0.166 0.000 1.094 48 A CA -0.540 51.468 52.037 -0.048 0.000 0.764 48 A CB 1.720 20.712 19.000 -0.015 0.000 1.230 48 A HN 1.270 nan 8.150 nan 0.000 0.448 49 L N 2.379 123.758 121.223 0.260 0.000 2.296 49 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 49 L C -0.086 176.869 176.870 0.141 0.000 1.023 49 L CA -0.147 54.818 54.840 0.208 0.000 0.812 49 L CB 0.911 42.999 42.059 0.049 0.000 1.223 49 L HN 0.808 nan 8.230 nan 0.000 0.421 50 R N 4.222 124.821 120.500 0.164 0.000 2.670 50 R HA 0.624 4.964 4.340 -0.000 0.000 0.289 50 R C -1.377 175.019 176.300 0.161 0.000 0.965 50 R CA -0.951 55.233 56.100 0.140 0.000 0.899 50 R CB 1.991 32.365 30.300 0.123 0.000 1.173 50 R HN 0.414 nan 8.270 nan 0.000 0.456 51 L N 0.416 121.725 121.223 0.142 0.000 2.358 51 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 51 L C -0.006 176.915 176.870 0.084 0.000 1.032 51 L CA 0.020 54.952 54.840 0.153 0.000 0.805 51 L CB 2.007 44.223 42.059 0.262 0.000 1.253 51 L HN 0.621 nan 8.230 nan 0.000 0.452 52 S N 2.141 117.800 115.700 -0.069 0.000 2.584 52 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 52 S C -2.406 172.303 174.600 0.183 0.000 1.346 52 S CA -0.727 57.463 58.200 -0.016 0.000 1.018 52 S CB 0.109 63.206 63.200 -0.170 0.000 0.899 52 S HN 0.452 nan 8.310 nan 0.000 0.542 53 P HA 0.097 nan 4.420 nan 0.000 0.264 53 P C -0.934 176.480 177.300 0.190 0.000 1.193 53 P CA -0.282 62.894 63.100 0.127 0.000 0.763 53 P CB -0.075 31.666 31.700 0.067 0.000 0.810 54 L N 2.111 123.411 121.223 0.128 0.000 2.375 54 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 54 L C 1.699 178.555 176.870 -0.023 0.000 1.058 54 L CA -0.620 54.253 54.840 0.054 0.000 0.803 54 L CB -0.083 41.960 42.059 -0.026 0.000 1.212 54 L HN 0.167 nan 8.230 nan 0.000 0.451 55 R N -0.172 120.279 120.500 -0.082 0.000 2.189 55 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 55 R C 0.396 176.633 176.300 -0.106 0.000 1.092 55 R CA 1.374 57.425 56.100 -0.082 0.000 0.989 55 R CB -0.229 30.021 30.300 -0.084 0.000 0.876 55 R HN 0.790 nan 8.270 nan 0.000 0.457 56 R N -1.372 119.027 120.500 -0.169 0.000 3.288 56 R HA 0.497 4.836 4.340 -0.000 0.000 0.245 56 R C -0.029 176.210 176.300 -0.102 0.000 1.436 56 R CA -0.694 55.325 56.100 -0.136 0.000 1.036 56 R CB 0.076 30.239 30.300 -0.230 0.000 1.500 56 R HN -0.047 nan 8.270 nan 0.000 0.493 57 G N 0.750 109.508 108.800 -0.070 0.000 2.562 57 G HA2 0.423 4.383 3.960 -0.000 0.000 0.275 57 G HA3 0.423 4.383 3.960 -0.000 0.000 0.275 57 G C -0.146 174.689 174.900 -0.109 0.000 1.196 57 G CA -1.118 43.952 45.100 -0.050 0.000 0.908 57 G HN 0.336 nan 8.290 nan 0.000 0.524 58 L N 0.237 121.426 121.223 -0.058 0.000 2.485 58 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 58 L C 1.345 178.209 176.870 -0.010 0.000 1.207 58 L CA 0.224 55.050 54.840 -0.024 0.000 0.855 58 L CB 0.892 42.963 42.059 0.019 0.000 1.114 58 L HN 0.669 nan 8.230 nan 0.000 0.485 59 A N 4.474 127.305 122.820 0.018 0.000 1.933 59 A HA 0.464 4.784 4.320 -0.000 0.000 0.198 59 A C 0.462 178.124 177.584 0.130 0.000 1.617 59 A CA 0.128 52.230 52.037 0.109 0.000 1.039 59 A CB 0.670 19.808 19.000 0.231 0.000 1.066 59 A HN 0.518 nan 8.150 nan 0.000 0.484 60 I N 1.325 121.977 120.570 0.136 0.000 2.569 60 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 60 I C -1.819 174.468 176.117 0.283 0.000 1.088 60 I CA -0.842 60.570 61.300 0.187 0.000 1.047 60 I CB 1.817 39.961 38.000 0.240 0.000 1.237 60 I HN -0.031 nan 8.210 nan 0.000 0.421 61 D N 3.777 124.318 120.400 0.236 0.000 2.372 61 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 61 D C 0.303 176.936 176.300 0.555 0.000 1.121 61 D CA 0.296 54.500 54.000 0.340 0.000 0.898 61 D CB 1.284 42.236 40.800 0.253 0.000 1.202 61 D HN 0.614 nan 8.370 nan 0.000 0.428 62 S N 0.110 116.036 115.700 0.378 0.000 2.654 62 S HA 0.518 4.988 4.470 -0.000 0.000 0.283 62 S C 0.147 174.769 174.600 0.038 0.000 1.180 62 S CA -0.848 57.382 58.200 0.049 0.000 1.021 62 S CB 1.797 64.611 63.200 -0.643 0.000 1.018 62 S HN 0.330 nan 8.310 nan 0.000 0.532 63 T N 0.857 115.188 114.554 -0.373 0.000 2.867 63 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 63 T C -0.992 173.334 174.700 -0.623 0.000 1.000 63 T CA -0.533 61.011 62.100 -0.928 0.000 1.042 63 T CB 0.487 68.359 68.868 -1.660 0.000 0.973 63 T HN 0.573 nan 8.240 nan 0.000 0.465 64 V N 4.980 124.539 119.914 -0.591 0.000 2.540 64 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 64 V C -0.636 175.157 176.094 -0.502 0.000 1.035 64 V CA -0.954 61.028 62.300 -0.532 0.000 0.873 64 V CB 2.058 33.549 31.823 -0.553 0.000 0.992 64 V HN 0.865 nan 8.190 nan 0.000 0.428 65 D N 4.268 124.398 120.400 -0.451 0.000 2.505 65 D HA 0.621 5.261 4.640 -0.000 0.000 0.249 65 D C -0.834 175.127 176.300 -0.566 0.000 1.082 65 D CA -0.145 53.535 54.000 -0.534 0.000 0.839 65 D CB 2.884 43.426 40.800 -0.430 0.000 1.317 65 D HN 0.348 nan 8.370 nan 0.000 0.497 66 I N 2.176 122.318 120.570 -0.713 0.000 2.465 66 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 66 I C -0.856 174.864 176.117 -0.663 0.000 1.014 66 I CA -0.734 60.217 61.300 -0.581 0.000 1.093 66 I CB 1.290 38.910 38.000 -0.634 0.000 1.267 66 I HN 0.117 nan 8.210 nan 0.000 0.431 67 F N 2.567 122.387 119.950 -0.217 0.000 2.551 67 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 67 F C 0.120 175.843 175.800 -0.128 0.000 1.089 67 F CA -0.672 57.230 58.000 -0.164 0.000 0.915 67 F CB 2.389 41.398 39.000 0.014 0.000 1.186 67 F HN 0.181 nan 8.300 nan 0.000 0.456 68 T N 3.333 117.881 114.554 -0.009 0.000 2.847 68 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 68 T C -1.046 173.506 174.700 -0.247 0.000 0.998 68 T CA -0.455 61.654 62.100 0.015 0.000 0.967 68 T CB 0.331 69.270 68.868 0.117 0.000 0.954 68 T HN 0.210 nan 8.240 nan 0.000 0.441 69 F N 1.891 121.827 119.950 -0.023 0.000 2.556 69 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 69 F C -0.408 175.328 175.800 -0.107 0.000 1.059 69 F CA -1.238 56.696 58.000 -0.111 0.000 0.953 69 F CB 1.419 40.340 39.000 -0.131 0.000 1.227 69 F HN 0.493 nan 8.300 nan 0.000 0.478 70 Y N 1.422 121.660 120.300 -0.104 0.000 2.364 70 Y HA 0.727 5.277 4.550 -0.000 0.000 0.340 70 Y C -1.631 174.161 175.900 -0.179 0.000 0.975 70 Y CA -1.403 56.560 58.100 -0.228 0.000 1.089 70 Y CB 1.459 39.684 38.460 -0.390 0.000 1.192 70 Y HN 0.299 nan 8.280 nan 0.000 0.454 71 V N 8.876 128.392 119.914 -0.663 0.000 2.409 71 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 71 V C -2.423 173.087 176.094 -0.974 0.000 1.017 71 V CA -1.996 59.894 62.300 -0.685 0.000 0.841 71 V CB 1.442 33.120 31.823 -0.241 0.000 1.003 71 V HN 0.705 nan 8.190 nan 0.000 0.426 72 P HA 0.249 nan 4.420 nan 0.000 0.271 72 P C 0.410 177.338 177.300 -0.621 0.000 1.218 72 P CA 0.006 62.579 63.100 -0.879 0.000 0.780 72 P CB 0.601 31.901 31.700 -0.666 0.000 0.901 73 H N 0.814 119.555 119.070 -0.549 0.000 2.421 73 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 73 H C 2.121 177.193 175.328 -0.427 0.000 1.087 73 H CA 1.184 56.874 56.048 -0.596 0.000 1.330 73 H CB 0.019 29.076 29.762 -1.175 0.000 1.388 73 H HN 0.385 nan 8.280 nan 0.000 0.526 74 R N 0.322 120.617 120.500 -0.341 0.000 2.091 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 74 R C 1.733 178.126 176.300 0.156 0.000 1.136 74 R CA 1.538 57.664 56.100 0.042 0.000 0.959 74 R CB -0.224 30.199 30.300 0.205 0.000 0.856 74 R HN 0.584 nan 8.270 nan 0.000 0.437 75 H N -1.197 117.828 119.070 -0.075 0.000 2.387 75 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 75 H C 1.889 177.158 175.328 -0.099 0.000 1.099 75 H CA 1.516 57.521 56.048 -0.070 0.000 1.315 75 H CB 0.406 30.100 29.762 -0.113 0.000 1.380 75 H HN 0.116 nan 8.280 nan 0.000 0.513 76 V N -0.604 119.299 119.914 -0.017 0.000 2.685 76 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 76 V C 0.980 176.931 176.094 -0.238 0.000 1.054 76 V CA 1.138 63.313 62.300 -0.208 0.000 1.076 76 V CB -0.130 31.465 31.823 -0.381 0.000 0.725 76 V HN 0.371 nan 8.190 nan 0.000 0.467 77 Y N 0.261 120.608 120.300 0.079 0.000 2.467 77 Y HA 0.545 5.095 4.550 -0.000 0.000 0.250 77 Y C 1.777 177.766 175.900 0.148 0.000 1.155 77 Y CA 0.155 58.329 58.100 0.122 0.000 1.249 77 Y CB -0.140 38.422 38.460 0.169 0.000 1.146 77 Y HN 0.269 nan 8.280 nan 0.000 0.524 78 G N 0.933 109.888 108.800 0.259 0.000 2.602 78 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.306 78 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.306 78 G C 1.102 176.155 174.900 0.255 0.000 1.301 78 G CA 0.770 45.995 45.100 0.209 0.000 0.974 78 G HN 0.248 nan 8.290 nan 0.000 0.547 79 E N -0.119 120.187 120.200 0.176 0.000 2.136 79 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 79 E C 2.581 179.277 176.600 0.161 0.000 1.019 79 E CA 2.092 58.580 56.400 0.147 0.000 0.819 79 E CB -0.472 29.289 29.700 0.101 0.000 0.739 79 E HN 0.672 nan 8.360 nan 0.000 0.458 80 Q N -0.771 119.142 119.800 0.189 0.000 2.124 80 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 80 Q C 2.111 178.217 176.000 0.176 0.000 0.977 80 Q CA 1.499 57.403 55.803 0.169 0.000 0.850 80 Q CB -0.377 28.470 28.738 0.182 0.000 0.901 80 Q HN 0.502 nan 8.270 nan 0.000 0.429 81 W N 1.021 122.364 121.300 0.072 0.000 2.379 81 W HA -0.191 4.469 4.660 -0.000 0.000 0.307 81 W C 1.529 178.109 176.519 0.102 0.000 1.200 81 W CA 0.828 58.178 57.345 0.008 0.000 1.297 81 W CB -0.141 29.376 29.460 0.096 0.000 1.140 81 W HN 0.162 nan 8.180 nan 0.000 0.507 82 I N 1.567 122.203 120.570 0.109 0.000 2.151 82 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 82 I C 2.380 178.443 176.117 -0.090 0.000 1.080 82 I CA 2.258 63.567 61.300 0.014 0.000 1.339 82 I CB -1.447 36.623 38.000 0.117 0.000 1.039 82 I HN 0.039 nan 8.210 nan 0.000 0.409 83 K N 0.881 121.265 120.400 -0.027 0.000 2.097 83 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 83 K C 2.322 178.870 176.600 -0.087 0.000 1.050 83 K CA 1.210 57.474 56.287 -0.038 0.000 0.938 83 K CB -0.398 32.106 32.500 0.007 0.000 0.718 83 K HN 0.116 nan 8.250 nan 0.000 0.442 84 F N 1.169 120.934 119.950 -0.308 0.000 2.069 84 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 84 F C 1.940 177.452 175.800 -0.480 0.000 1.113 84 F CA 1.624 59.386 58.000 -0.397 0.000 1.214 84 F CB -0.147 38.554 39.000 -0.499 0.000 0.978 84 F HN 0.027 nan 8.300 nan 0.000 0.474 85 M N 0.782 120.108 119.600 -0.458 0.000 2.149 85 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 85 M C 1.976 178.097 176.300 -0.298 0.000 1.064 85 M CA 1.636 56.655 55.300 -0.468 0.000 1.102 85 M CB -1.183 31.119 32.600 -0.496 0.000 1.369 85 M HN 0.209 nan 8.290 nan 0.000 0.408 86 K N -0.128 120.138 120.400 -0.224 0.000 2.007 86 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 86 K C 1.606 178.106 176.600 -0.167 0.000 1.047 86 K CA 1.273 57.473 56.287 -0.146 0.000 0.937 86 K CB -0.490 31.954 32.500 -0.093 0.000 0.718 86 K HN 0.225 nan 8.250 nan 0.000 0.438 87 D N 0.216 120.500 120.400 -0.193 0.000 2.190 87 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 87 D C 1.322 177.471 176.300 -0.251 0.000 0.992 87 D CA 1.403 55.285 54.000 -0.197 0.000 0.854 87 D CB -0.377 40.308 40.800 -0.193 0.000 0.936 87 D HN 0.430 nan 8.370 nan 0.000 0.462 88 G N -0.141 108.448 108.800 -0.351 0.000 2.547 88 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.271 88 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.271 88 G C 1.154 175.824 174.900 -0.382 0.000 1.209 88 G CA 0.256 45.148 45.100 -0.346 0.000 0.959 88 G HN 0.243 nan 8.290 nan 0.000 0.563 89 V N 1.307 121.070 119.914 -0.251 0.000 2.370 89 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 89 V C 2.131 178.105 176.094 -0.200 0.000 1.068 89 V CA 2.886 65.063 62.300 -0.205 0.000 1.061 89 V CB -0.396 31.353 31.823 -0.124 0.000 0.656 89 V HN 0.641 nan 8.190 nan 0.000 0.455 90 N N -0.130 118.459 118.700 -0.185 0.000 2.295 90 N HA 0.265 5.005 4.740 -0.000 0.000 0.221 90 N C 0.258 175.662 175.510 -0.176 0.000 1.129 90 N CA 0.550 53.513 53.050 -0.146 0.000 0.836 90 N CB 0.313 38.741 38.487 -0.099 0.000 1.040 90 N HN 0.477 nan 8.380 nan 0.000 0.494 91 A N 0.394 123.034 122.820 -0.300 0.000 2.507 91 A HA 0.180 4.500 4.320 -0.000 0.000 0.235 91 A C 0.621 178.132 177.584 -0.122 0.000 1.070 91 A CA 0.241 52.094 52.037 -0.308 0.000 0.768 91 A CB 0.078 18.618 19.000 -0.767 0.000 1.011 91 A HN 0.179 nan 8.150 nan 0.000 0.502 92 T N 4.415 118.969 114.554 0.000 0.000 2.901 92 T HA 0.390 4.739 4.350 -0.000 0.000 0.301 92 T C -2.030 172.762 174.700 0.155 0.000 1.012 92 T CA -0.318 61.815 62.100 0.056 0.000 1.135 92 T CB 0.242 69.144 68.868 0.058 0.000 0.936 92 T HN 0.625 nan 8.240 nan 0.000 0.539 93 P HA 0.126 nan 4.420 nan 0.000 0.269 93 P C -0.224 177.123 177.300 0.077 0.000 1.209 93 P CA -0.343 62.855 63.100 0.165 0.000 0.776 93 P CB 0.563 32.321 31.700 0.096 0.000 0.876 94 L N 4.024 125.219 121.223 -0.047 0.000 2.456 94 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 94 L C -1.170 175.697 176.870 -0.005 0.000 1.189 94 L CA -1.675 53.046 54.840 -0.198 0.000 0.846 94 L CB -0.571 41.144 42.059 -0.573 0.000 1.111 94 L HN 0.352 nan 8.230 nan 0.000 0.475 95 P HA -0.017 nan 4.420 nan 0.000 0.267 95 P C -0.581 176.812 177.300 0.154 0.000 1.200 95 P CA -0.162 63.022 63.100 0.139 0.000 0.772 95 P CB 0.870 32.682 31.700 0.188 0.000 0.855 96 T N 2.088 116.698 114.554 0.093 0.000 2.864 96 T HA 0.221 4.571 4.350 -0.000 0.000 0.310 96 T C -0.191 174.534 174.700 0.042 0.000 1.040 96 T CA -0.586 61.550 62.100 0.060 0.000 0.977 96 T CB 0.312 69.198 68.868 0.031 0.000 0.976 96 T HN 0.228 nan 8.240 nan 0.000 0.459 97 V N 5.698 125.637 119.914 0.042 0.000 3.139 97 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 97 V C 0.347 176.412 176.094 -0.048 0.000 1.095 97 V CA 0.204 62.512 62.300 0.014 0.000 1.160 97 V CB 0.582 32.446 31.823 0.069 0.000 1.003 97 V HN 0.971 nan 8.190 nan 0.000 0.489 98 N N 2.205 120.859 118.700 -0.077 0.000 2.400 98 N HA 0.522 5.262 4.740 -0.000 0.000 0.288 98 N C -0.552 174.887 175.510 -0.119 0.000 1.024 98 N CA -0.507 52.492 53.050 -0.084 0.000 0.894 98 N CB 1.594 40.044 38.487 -0.061 0.000 1.173 98 N HN 0.849 nan 8.380 nan 0.000 0.487 99 T N -1.167 113.333 114.554 -0.089 0.000 2.936 99 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 99 T C 0.247 174.915 174.700 -0.053 0.000 1.003 99 T CA -0.657 61.406 62.100 -0.061 0.000 1.005 99 T CB 1.294 70.145 68.868 -0.029 0.000 1.097 99 T HN 0.139 nan 8.240 nan 0.000 0.532 100 T N 1.067 115.613 114.554 -0.014 0.000 2.889 100 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 100 T C 1.316 175.880 174.700 -0.227 0.000 0.995 100 T CA -0.086 61.956 62.100 -0.097 0.000 1.092 100 T CB 0.673 69.528 68.868 -0.022 0.000 0.954 100 T HN 0.911 nan 8.240 nan 0.000 0.506 101 G N 2.617 111.162 108.800 -0.425 0.000 3.022 101 G HA2 0.166 4.126 3.960 -0.000 0.000 0.246 101 G HA3 0.166 4.126 3.960 -0.000 0.000 0.246 101 G C -0.727 173.768 174.900 -0.676 0.000 0.859 101 G CA 0.458 45.257 45.100 -0.501 0.000 1.941 101 G HN 0.566 nan 8.290 nan 0.000 0.589 102 Y N -1.540 118.673 120.300 -0.145 0.000 2.581 102 Y HA 0.356 4.906 4.550 -0.000 0.000 0.345 102 Y C 1.035 176.926 175.900 -0.015 0.000 1.036 102 Y CA -1.378 56.649 58.100 -0.122 0.000 1.042 102 Y CB 1.455 39.764 38.460 -0.251 0.000 1.289 102 Y HN 0.014 nan 8.280 nan 0.000 0.471 103 I N 0.863 121.544 120.570 0.186 0.000 2.179 103 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 103 I C 0.861 177.045 176.117 0.112 0.000 1.088 103 I CA 2.194 63.556 61.300 0.104 0.000 1.357 103 I CB 0.071 38.113 38.000 0.069 0.000 1.051 103 I HN 0.850 nan 8.210 nan 0.000 0.409 104 D N -2.002 118.485 120.400 0.145 0.000 2.325 104 D HA -0.082 4.558 4.640 -0.000 0.000 0.225 104 D C 1.475 177.829 176.300 0.089 0.000 1.096 104 D CA 0.192 54.234 54.000 0.070 0.000 0.844 104 D CB -0.749 40.032 40.800 -0.033 0.000 0.925 104 D HN 0.441 nan 8.370 nan 0.000 0.513 105 H N 0.103 119.198 119.070 0.042 0.000 2.556 105 H HA 0.355 4.911 4.556 -0.000 0.000 0.273 105 H C 0.525 175.920 175.328 0.112 0.000 1.030 105 H CA 0.533 56.615 56.048 0.057 0.000 1.156 105 H CB 0.607 30.447 29.762 0.129 0.000 1.326 105 H HN 0.335 nan 8.280 nan 0.000 0.609 106 A N -0.339 122.559 122.820 0.131 0.000 2.661 106 A HA 0.427 4.747 4.320 -0.000 0.000 0.278 106 A C 1.944 179.475 177.584 -0.089 0.000 1.090 106 A CA 0.384 52.451 52.037 0.051 0.000 0.969 106 A CB 0.121 19.097 19.000 -0.040 0.000 1.240 106 A HN 0.285 nan 8.150 nan 0.000 0.578 107 A N 0.404 123.230 122.820 0.010 0.000 1.972 107 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 107 A C 1.772 179.333 177.584 -0.038 0.000 1.169 107 A CA 1.721 53.738 52.037 -0.033 0.000 0.635 107 A CB -0.988 17.981 19.000 -0.052 0.000 0.810 107 A HN 1.248 nan 8.150 nan 0.000 0.446 108 F N -0.628 119.194 119.950 -0.214 0.000 2.333 108 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 108 F C 1.108 176.712 175.800 -0.327 0.000 1.083 108 F CA 0.742 58.564 58.000 -0.297 0.000 1.395 108 F CB -0.736 38.013 39.000 -0.419 0.000 1.056 108 F HN 0.084 nan 8.300 nan 0.000 0.529 109 L N 0.730 121.462 121.223 -0.819 0.000 2.741 109 L HA 0.412 4.752 4.340 -0.000 0.000 0.237 109 L C 1.319 178.043 176.870 -0.243 0.000 1.178 109 L CA 0.127 54.622 54.840 -0.575 0.000 0.973 109 L CB -0.636 41.006 42.059 -0.694 0.000 1.255 109 L HN 0.392 nan 8.230 nan 0.000 0.498 110 G N 1.229 109.930 108.800 -0.165 0.000 2.372 110 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.297 110 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.297 110 G C 0.069 174.921 174.900 -0.080 0.000 1.005 110 G CA 0.819 45.879 45.100 -0.067 0.000 1.173 110 G HN 0.364 nan 8.290 nan 0.000 0.511 111 T N -0.818 113.680 114.554 -0.094 0.000 2.853 111 T HA 0.595 4.945 4.350 -0.000 0.000 0.311 111 T C -0.031 174.640 174.700 -0.049 0.000 1.307 111 T CA -0.736 61.319 62.100 -0.076 0.000 1.019 111 T CB 1.241 70.045 68.868 -0.108 0.000 1.264 111 T HN 0.486 nan 8.240 nan 0.000 0.497 112 I N 3.522 124.075 120.570 -0.030 0.000 2.472 112 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 112 I C 0.416 176.523 176.117 -0.017 0.000 1.016 112 I CA -0.752 60.541 61.300 -0.011 0.000 1.348 112 I CB 1.243 39.243 38.000 -0.001 0.000 1.417 112 I HN 0.594 nan 8.210 nan 0.000 0.521 113 N N 7.573 126.272 118.700 -0.001 0.000 2.452 113 N HA 0.211 4.951 4.740 -0.000 0.000 0.266 113 N C -2.407 173.094 175.510 -0.014 0.000 1.175 113 N CA -1.207 51.840 53.050 -0.005 0.000 0.945 113 N CB 0.528 39.028 38.487 0.022 0.000 1.063 113 N HN 0.200 nan 8.380 nan 0.000 0.472 114 P HA 0.093 nan 4.420 nan 0.000 0.269 114 P C 0.282 177.565 177.300 -0.027 0.000 1.215 114 P CA -0.283 62.803 63.100 -0.024 0.000 0.780 114 P CB 0.713 32.397 31.700 -0.027 0.000 0.898 115 D N -0.581 119.804 120.400 -0.026 0.000 2.117 115 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 115 D C 0.749 177.025 176.300 -0.040 0.000 0.987 115 D CA 1.416 55.397 54.000 -0.033 0.000 0.829 115 D CB -0.649 40.135 40.800 -0.027 0.000 0.961 115 D HN 0.501 nan 8.370 nan 0.000 0.460 116 T N -0.062 114.472 114.554 -0.033 0.000 2.946 116 T HA 0.049 4.399 4.350 -0.000 0.000 0.311 116 T C 0.079 174.753 174.700 -0.042 0.000 1.063 116 T CA -0.470 61.610 62.100 -0.034 0.000 1.139 116 T CB 0.224 69.078 68.868 -0.024 0.000 0.994 116 T HN -0.101 nan 8.240 nan 0.000 0.547 117 N N 2.924 121.594 118.700 -0.051 0.000 3.105 117 N HA 0.333 5.073 4.740 -0.000 0.000 0.256 117 N C -0.703 174.776 175.510 -0.050 0.000 1.174 117 N CA -0.780 52.237 53.050 -0.056 0.000 1.030 117 N CB 0.445 38.888 38.487 -0.075 0.000 1.305 117 N HN 0.727 nan 8.380 nan 0.000 0.509 118 K N 0.227 120.602 120.400 -0.042 0.000 2.532 118 K HA 0.605 4.925 4.320 -0.000 0.000 0.265 118 K C -1.122 175.452 176.600 -0.043 0.000 0.948 118 K CA -0.984 55.278 56.287 -0.042 0.000 0.842 118 K CB 1.952 34.435 32.500 -0.029 0.000 1.392 118 K HN 0.173 nan 8.250 nan 0.000 0.436 119 I N -2.989 117.549 120.570 -0.052 0.000 2.934 119 I HA 0.536 4.706 4.170 -0.000 0.000 0.306 119 I C -2.876 173.201 176.117 -0.067 0.000 1.110 119 I CA -3.183 58.077 61.300 -0.067 0.000 1.019 119 I CB 2.258 40.203 38.000 -0.091 0.000 1.227 119 I HN 0.308 nan 8.210 nan 0.000 0.434 120 P HA 0.042 nan 4.420 nan 0.000 0.263 120 P C 0.180 177.361 177.300 -0.198 0.000 1.195 120 P CA 0.000 62.991 63.100 -0.183 0.000 0.762 120 P CB 0.665 32.105 31.700 -0.434 0.000 0.799 121 K N 4.316 124.703 120.400 -0.020 0.000 2.152 121 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 121 K C 1.560 178.104 176.600 -0.094 0.000 1.048 121 K CA 1.885 58.183 56.287 0.018 0.000 0.933 121 K CB -0.356 32.191 32.500 0.079 0.000 0.721 121 K HN 0.595 nan 8.250 nan 0.000 0.447 122 H N -0.544 118.498 119.070 -0.047 0.000 2.421 122 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 122 H C 1.908 177.298 175.328 0.103 0.000 1.087 122 H CA 1.182 57.181 56.048 -0.082 0.000 1.330 122 H CB -0.417 29.417 29.762 0.120 0.000 1.388 122 H HN 0.162 nan 8.280 nan 0.000 0.526 123 L N -0.322 120.813 121.223 -0.147 0.000 2.093 123 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 123 L C 2.180 179.179 176.870 0.215 0.000 1.085 123 L CA 1.394 56.297 54.840 0.105 0.000 0.755 123 L CB -0.843 41.147 42.059 -0.116 0.000 0.904 123 L HN 0.373 nan 8.230 nan 0.000 0.435 124 F N -0.345 119.577 119.950 -0.047 0.000 2.149 124 F HA -0.105 4.422 4.527 -0.000 0.000 0.294 124 F C 2.517 178.325 175.800 0.013 0.000 1.095 124 F CA 1.627 59.605 58.000 -0.036 0.000 1.276 124 F CB -0.537 38.456 39.000 -0.012 0.000 1.023 124 F HN 0.158 nan 8.300 nan 0.000 0.480 125 Q N 0.724 120.365 119.800 -0.265 0.000 2.124 125 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 125 Q C 2.390 178.201 176.000 -0.316 0.000 0.977 125 Q CA 1.993 57.570 55.803 -0.377 0.000 0.850 125 Q CB -1.181 27.407 28.738 -0.249 0.000 0.901 125 Q HN 0.480 nan 8.270 nan 0.000 0.429 126 G N -0.742 107.924 108.800 -0.223 0.000 2.440 126 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 126 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 126 G C 1.333 175.804 174.900 -0.715 0.000 1.154 126 G CA 0.952 45.815 45.100 -0.395 0.000 0.767 126 G HN 0.515 nan 8.290 nan 0.000 0.552 127 Y N 1.087 120.921 120.300 -0.776 0.000 2.145 127 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 127 Y C 2.647 178.239 175.900 -0.513 0.000 1.145 127 Y CA 1.461 59.145 58.100 -0.693 0.000 1.148 127 Y CB -0.249 37.938 38.460 -0.454 0.000 0.981 127 Y HN 0.102 nan 8.280 nan 0.000 0.507 128 L N 0.256 121.272 121.223 -0.344 0.000 2.042 128 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 128 L C 2.017 178.731 176.870 -0.260 0.000 1.076 128 L CA 2.117 56.794 54.840 -0.272 0.000 0.749 128 L CB -0.774 41.100 42.059 -0.308 0.000 0.893 128 L HN 0.409 nan 8.230 nan 0.000 0.432 129 N N 0.042 118.551 118.700 -0.319 0.000 2.166 129 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 129 N C 1.933 177.253 175.510 -0.317 0.000 1.019 129 N CA 0.951 53.839 53.050 -0.270 0.000 0.856 129 N CB -0.055 38.293 38.487 -0.233 0.000 0.993 129 N HN 0.288 nan 8.380 nan 0.000 0.426 130 I N 0.083 120.362 120.570 -0.485 0.000 2.202 130 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 130 I C 2.242 178.173 176.117 -0.310 0.000 1.091 130 I CA 1.095 62.035 61.300 -0.599 0.000 1.368 130 I CB -0.280 37.140 38.000 -0.967 0.000 1.058 130 I HN 0.173 nan 8.210 nan 0.000 0.410 131 Y N 1.927 121.924 120.300 -0.506 0.000 2.114 131 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 131 Y C 2.230 178.061 175.900 -0.115 0.000 1.143 131 Y CA 2.123 60.047 58.100 -0.293 0.000 1.135 131 Y CB -0.505 37.705 38.460 -0.417 0.000 0.980 131 Y HN 0.169 nan 8.280 nan 0.000 0.499 132 N N -0.266 118.390 118.700 -0.072 0.000 2.289 132 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 132 N C 1.106 176.444 175.510 -0.286 0.000 1.016 132 N CA 0.970 53.939 53.050 -0.135 0.000 0.872 132 N CB -0.087 38.367 38.487 -0.056 0.000 0.973 132 N HN 0.426 nan 8.380 nan 0.000 0.433 133 N N -0.920 117.550 118.700 -0.384 0.000 2.325 133 N HA 0.034 4.774 4.740 -0.000 0.000 0.182 133 N C 0.100 174.994 175.510 -1.027 0.000 1.088 133 N CA 0.688 53.329 53.050 -0.681 0.000 0.879 133 N CB 0.488 38.474 38.487 -0.835 0.000 0.983 133 N HN 0.344 nan 8.380 nan 0.000 0.471 134 Y N -2.214 117.851 120.300 -0.391 0.000 2.459 134 Y HA 0.265 4.814 4.550 -0.000 0.000 0.271 134 Y C 0.932 176.312 175.900 -0.866 0.000 1.063 134 Y CA -0.326 57.414 58.100 -0.598 0.000 1.216 134 Y CB 0.235 38.234 38.460 -0.769 0.000 1.335 134 Y HN -0.132 nan 8.280 nan 0.000 0.550 135 F N 0.728 120.420 119.950 -0.429 0.000 2.514 135 F HA 0.187 4.714 4.527 -0.000 0.000 0.281 135 F C 1.202 176.592 175.800 -0.682 0.000 1.060 135 F CA -0.429 57.240 58.000 -0.552 0.000 1.397 135 F CB -0.031 38.599 39.000 -0.618 0.000 1.129 135 F HN -0.318 nan 8.300 nan 0.000 0.620 136 K N 1.797 121.750 120.400 -0.745 0.000 2.230 136 K HA 0.501 4.821 4.320 -0.000 0.000 0.253 136 K C 0.027 176.382 176.600 -0.408 0.000 1.008 136 K CA -0.334 55.644 56.287 -0.515 0.000 0.910 136 K CB 0.546 32.809 32.500 -0.394 0.000 0.994 136 K HN -0.000 nan 8.250 nan 0.000 0.495 137 A N 2.202 124.732 122.820 -0.484 0.000 2.425 137 A HA 0.206 4.526 4.320 -0.000 0.000 0.249 137 A C -1.635 175.586 177.584 -0.604 0.000 1.084 137 A CA -1.548 50.121 52.037 -0.614 0.000 0.781 137 A CB -0.064 18.357 19.000 -0.965 0.000 1.019 137 A HN 0.729 nan 8.150 nan 0.000 0.490 138 P HA -0.206 nan 4.420 nan 0.000 0.216 138 P C 1.365 178.582 177.300 -0.140 0.000 1.157 138 P CA 2.109 65.092 63.100 -0.195 0.000 0.880 138 P CB -0.146 31.520 31.700 -0.055 0.000 0.791 139 W N -1.339 119.949 121.300 -0.020 0.000 2.825 139 W HA 0.133 4.793 4.660 -0.000 0.000 0.243 139 W C 0.143 176.661 176.519 -0.000 0.000 1.293 139 W CA -0.097 57.242 57.345 -0.010 0.000 1.403 139 W CB -1.460 27.998 29.460 -0.003 0.000 1.134 139 W HN -0.034 nan 8.180 nan 0.000 0.666 140 M N 2.949 122.341 119.600 -0.346 0.000 2.247 140 M HA 0.319 4.799 4.480 -0.000 0.000 0.326 140 M C -1.871 174.406 176.300 -0.037 0.000 1.134 140 M CA -1.873 53.335 55.300 -0.153 0.000 1.136 140 M CB 0.103 32.514 32.600 -0.316 0.000 1.454 140 M HN -0.426 nan 8.290 nan 0.000 0.467 141 P HA 0.055 nan 4.420 nan 0.000 0.271 141 P C -1.035 176.276 177.300 0.018 0.000 1.218 141 P CA -0.122 62.996 63.100 0.030 0.000 0.780 141 P CB 0.440 32.169 31.700 0.048 0.000 0.901 142 D N 1.827 122.236 120.400 0.014 0.000 2.378 142 D HA 0.073 4.713 4.640 -0.000 0.000 0.238 142 D C 0.683 177.017 176.300 0.056 0.000 1.180 142 D CA 0.348 54.365 54.000 0.028 0.000 0.895 142 D CB 0.455 41.256 40.800 0.002 0.000 1.192 142 D HN 0.131 nan 8.370 nan 0.000 0.438 143 R N 0.668 121.229 120.500 0.102 0.000 2.202 143 R HA 0.196 4.536 4.340 -0.000 0.000 0.334 143 R C 0.116 176.455 176.300 0.065 0.000 1.036 143 R CA -0.039 56.116 56.100 0.091 0.000 0.878 143 R CB 0.752 31.158 30.300 0.177 0.000 1.067 143 R HN 0.251 nan 8.270 nan 0.000 0.457 144 T N 2.711 117.294 114.554 0.049 0.000 3.374 144 T HA 0.139 4.489 4.350 -0.000 0.000 0.267 144 T C -0.524 174.224 174.700 0.080 0.000 0.996 144 T CA -0.345 61.781 62.100 0.044 0.000 0.977 144 T CB 0.078 68.962 68.868 0.027 0.000 1.149 144 T HN 0.383 nan 8.240 nan 0.000 0.517 145 E N 0.607 120.896 120.200 0.147 0.000 2.354 145 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 145 E C 1.011 177.796 176.600 0.308 0.000 1.036 145 E CA -0.086 56.445 56.400 0.219 0.000 0.876 145 E CB 0.919 30.796 29.700 0.295 0.000 1.009 145 E HN 0.296 nan 8.360 nan 0.000 0.416 146 A N 3.360 126.314 122.820 0.222 0.000 1.975 146 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 146 A C 0.102 177.861 177.584 0.292 0.000 1.170 146 A CA 0.781 52.957 52.037 0.231 0.000 0.656 146 A CB -0.069 19.005 19.000 0.123 0.000 0.821 146 A HN 0.584 nan 8.150 nan 0.000 0.449 147 N N -2.178 116.596 118.700 0.123 0.000 2.329 147 N HA 0.431 5.171 4.740 -0.000 0.000 0.282 147 N C -2.642 172.586 175.510 -0.470 0.000 1.198 147 N CA -1.507 51.431 53.050 -0.187 0.000 0.790 147 N CB 1.758 40.172 38.487 -0.122 0.000 1.579 147 N HN -0.287 nan 8.380 nan 0.000 0.475 148 P HA -0.189 nan 4.420 nan 0.000 0.217 148 P C 0.467 177.632 177.300 -0.226 0.000 1.148 148 P CA 1.272 63.983 63.100 -0.648 0.000 0.828 148 P CB -0.063 31.367 31.700 -0.451 0.000 0.783 149 N N 0.047 118.651 118.700 -0.160 0.000 2.635 149 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 149 N C 0.946 176.430 175.510 -0.042 0.000 1.155 149 N CA 0.513 53.526 53.050 -0.061 0.000 0.927 149 N CB -0.472 37.983 38.487 -0.052 0.000 0.976 149 N HN 0.276 nan 8.380 nan 0.000 0.448 150 E N 0.416 120.583 120.200 -0.055 0.000 2.489 150 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 150 E C 0.084 176.656 176.600 -0.045 0.000 1.057 150 E CA -0.084 56.299 56.400 -0.028 0.000 0.866 150 E CB 0.327 30.027 29.700 -0.001 0.000 0.916 150 E HN 0.423 nan 8.360 nan 0.000 0.500 151 L N 2.029 123.206 121.223 -0.077 0.000 2.399 151 L HA 0.206 4.546 4.340 -0.000 0.000 0.266 151 L C 0.278 177.087 176.870 -0.103 0.000 1.114 151 L CA -1.041 53.720 54.840 -0.131 0.000 0.804 151 L CB 0.442 42.361 42.059 -0.234 0.000 1.146 151 L HN 0.004 nan 8.230 nan 0.000 0.451 152 N N 0.558 119.187 118.700 -0.118 0.000 2.326 152 N HA -0.015 4.725 4.740 -0.000 0.000 0.239 152 N C 0.573 176.014 175.510 -0.115 0.000 1.301 152 N CA -0.517 52.494 53.050 -0.065 0.000 0.909 152 N CB 0.171 38.630 38.487 -0.048 0.000 1.156 152 N HN 0.625 nan 8.380 nan 0.000 0.462 153 Q N -0.850 118.920 119.800 -0.051 0.000 2.224 153 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 153 Q C 0.023 175.851 176.000 -0.288 0.000 0.970 153 Q CA 1.290 56.977 55.803 -0.194 0.000 0.865 153 Q CB -0.125 28.613 28.738 -0.000 0.000 0.922 153 Q HN 0.505 nan 8.270 nan 0.000 0.445 154 D N 1.206 121.561 120.400 -0.075 0.000 2.194 154 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 154 D C 1.229 177.497 176.300 -0.053 0.000 0.964 154 D CA 0.898 54.938 54.000 0.067 0.000 0.846 154 D CB -0.079 40.901 40.800 0.301 0.000 0.962 154 D HN 0.249 nan 8.370 nan 0.000 0.490 155 D N 0.368 120.687 120.400 -0.136 0.000 2.123 155 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 155 D C 1.993 178.068 176.300 -0.374 0.000 0.976 155 D CA 1.043 54.943 54.000 -0.167 0.000 0.831 155 D CB -0.172 40.455 40.800 -0.288 0.000 0.974 155 D HN 0.100 nan 8.370 nan 0.000 0.469 156 A N 0.594 123.097 122.820 -0.529 0.000 1.930 156 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 156 A C 2.148 179.501 177.584 -0.385 0.000 1.175 156 A CA 1.143 52.796 52.037 -0.641 0.000 0.627 156 A CB -0.216 18.425 19.000 -0.599 0.000 0.815 156 A HN 0.108 nan 8.150 nan 0.000 0.443 157 R N -2.563 117.587 120.500 -0.583 0.000 2.156 157 R HA 0.081 4.421 4.340 -0.000 0.000 0.207 157 R C 1.112 177.091 176.300 -0.536 0.000 1.040 157 R CA 1.049 56.741 56.100 -0.679 0.000 1.013 157 R CB -0.038 29.481 30.300 -1.302 0.000 0.931 157 R HN 0.644 nan 8.270 nan 0.000 0.465 158 Y N -0.715 119.525 120.300 -0.100 0.000 2.430 158 Y HA 0.404 4.954 4.550 -0.000 0.000 0.248 158 Y C 0.974 176.876 175.900 0.003 0.000 1.108 158 Y CA 0.015 58.058 58.100 -0.095 0.000 1.264 158 Y CB 0.717 39.051 38.460 -0.210 0.000 1.172 158 Y HN 0.140 nan 8.280 nan 0.000 0.520 159 G N 0.142 109.027 108.800 0.142 0.000 2.663 159 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 159 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 159 G C -0.870 174.217 174.900 0.311 0.000 1.288 159 G CA -1.317 43.905 45.100 0.203 0.000 0.836 159 G HN -0.100 nan 8.290 nan 0.000 0.584 160 F N 0.759 120.745 119.950 0.060 0.000 2.410 160 F HA 0.493 5.019 4.527 -0.000 0.000 0.334 160 F C 1.797 177.620 175.800 0.038 0.000 1.134 160 F CA -0.692 57.257 58.000 -0.085 0.000 1.227 160 F CB 0.517 39.242 39.000 -0.458 0.000 1.194 160 F HN 0.448 nan 8.300 nan 0.000 0.571 161 R N 0.996 121.635 120.500 0.231 0.000 2.491 161 R HA 0.335 4.674 4.340 -0.000 0.000 0.283 161 R C -0.674 175.820 176.300 0.324 0.000 1.072 161 R CA -0.248 55.989 56.100 0.229 0.000 1.048 161 R CB 0.269 30.672 30.300 0.171 0.000 0.983 161 R HN 0.512 nan 8.270 nan 0.000 0.450 162 C N 1.761 121.202 119.300 0.235 0.000 2.407 162 C HA 0.483 4.942 4.460 -0.000 0.000 0.366 162 C C 0.691 175.744 174.990 0.105 0.000 1.213 162 C CA -0.840 58.298 59.018 0.200 0.000 2.011 162 C CB 1.182 29.033 27.740 0.184 0.000 2.306 162 C HN 0.820 nan 8.230 nan 0.000 0.527 163 C N 0.219 119.563 119.300 0.073 0.000 2.443 163 C HA 0.376 4.836 4.460 -0.000 0.000 0.369 163 C C 0.582 175.591 174.990 0.032 0.000 1.241 163 C CA -0.377 58.667 59.018 0.044 0.000 2.413 163 C CB -0.687 27.065 27.740 0.020 0.000 2.451 163 C HN 0.887 nan 8.230 nan 0.000 0.595 164 H N -0.292 118.814 119.070 0.061 0.000 2.730 164 H HA 0.276 4.832 4.556 -0.000 0.000 0.376 164 H C 0.029 175.365 175.328 0.013 0.000 1.299 164 H CA 0.090 56.170 56.048 0.053 0.000 1.447 164 H CB 0.354 30.093 29.762 -0.038 0.000 1.493 164 H HN 0.437 nan 8.280 nan 0.000 0.619 165 L N 1.992 123.334 121.223 0.198 0.000 2.426 165 L HA 0.103 4.442 4.340 -0.000 0.000 0.271 165 L C 0.398 177.290 176.870 0.036 0.000 1.169 165 L CA -0.349 54.557 54.840 0.110 0.000 0.836 165 L CB 0.312 42.458 42.059 0.145 0.000 1.112 165 L HN 0.488 nan 8.230 nan 0.000 0.465 166 K N 2.929 123.331 120.400 0.004 0.000 2.489 166 K HA 0.082 4.402 4.320 -0.000 0.000 0.278 166 K C -0.645 175.883 176.600 -0.119 0.000 1.000 166 K CA 0.322 56.569 56.287 -0.066 0.000 1.012 166 K CB 0.243 32.723 32.500 -0.033 0.000 0.903 166 K HN 0.601 nan 8.250 nan 0.000 0.485 167 N N 1.093 119.627 118.700 -0.278 0.000 2.697 167 N HA 0.229 4.969 4.740 -0.000 0.000 0.272 167 N C 0.654 175.844 175.510 -0.533 0.000 1.381 167 N CA -0.685 52.086 53.050 -0.465 0.000 0.797 167 N CB 1.499 39.539 38.487 -0.744 0.000 1.523 167 N HN 0.449 nan 8.380 nan 0.000 0.518 168 I N 0.739 120.848 120.570 -0.768 0.000 2.202 168 I HA -0.138 4.031 4.170 -0.000 0.000 0.242 168 I C 1.804 177.877 176.117 -0.072 0.000 1.091 168 I CA 1.177 62.232 61.300 -0.407 0.000 1.368 168 I CB 0.081 37.853 38.000 -0.379 0.000 1.058 168 I HN 0.679 nan 8.210 nan 0.000 0.410 169 W N -0.660 120.570 121.300 -0.117 0.000 2.523 169 W HA 0.033 4.693 4.660 -0.000 0.000 0.278 169 W C 1.768 178.133 176.519 -0.256 0.000 1.236 169 W CA 0.814 57.988 57.345 -0.285 0.000 1.306 169 W CB -1.390 28.011 29.460 -0.098 0.000 1.101 169 W HN -0.036 nan 8.180 nan 0.000 0.577 170 T N 1.659 115.710 114.554 -0.838 0.000 2.985 170 T HA 0.194 4.544 4.350 -0.000 0.000 0.266 170 T C 1.092 175.647 174.700 -0.241 0.000 1.076 170 T CA 1.542 63.237 62.100 -0.674 0.000 1.135 170 T CB -0.245 68.073 68.868 -0.916 0.000 0.890 170 T HN 0.190 nan 8.240 nan 0.000 0.480 171 A N 2.676 125.386 122.820 -0.183 0.000 3.248 171 A HA 0.480 4.800 4.320 -0.000 0.000 0.315 171 A C -2.445 175.143 177.584 0.008 0.000 0.974 171 A CA -1.157 50.855 52.037 -0.041 0.000 0.939 171 A CB 0.453 19.419 19.000 -0.056 0.000 1.061 171 A HN 0.253 nan 8.150 nan 0.000 0.481 172 P HA 0.340 nan 4.420 nan 0.000 0.274 172 P C 0.009 177.359 177.300 0.084 0.000 1.256 172 P CA -0.287 62.883 63.100 0.118 0.000 0.795 172 P CB 0.904 32.704 31.700 0.167 0.000 1.038 173 L N 0.853 122.110 121.223 0.058 0.000 2.473 173 L HA 0.190 4.530 4.340 -0.000 0.000 0.268 173 L C -1.829 175.014 176.870 -0.046 0.000 1.215 173 L CA -1.809 53.056 54.840 0.042 0.000 0.823 173 L CB -0.891 41.201 42.059 0.054 0.000 1.099 173 L HN 0.281 nan 8.230 nan 0.000 0.483 174 P HA -0.001 nan 4.420 nan 0.000 0.265 174 P C -2.070 174.996 177.300 -0.390 0.000 1.187 174 P CA -0.812 62.076 63.100 -0.353 0.000 0.766 174 P CB 0.064 31.716 31.700 -0.081 0.000 0.820 175 P HA -0.222 nan 4.420 nan 0.000 0.217 175 P C 0.644 177.804 177.300 -0.234 0.000 1.158 175 P CA 1.712 64.540 63.100 -0.454 0.000 0.887 175 P CB -0.115 31.237 31.700 -0.579 0.000 0.792 176 E N -1.179 118.905 120.200 -0.194 0.000 2.335 176 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 176 E C 0.008 176.542 176.600 -0.110 0.000 1.077 176 E CA 0.252 56.581 56.400 -0.119 0.000 1.010 176 E CB -0.865 28.779 29.700 -0.092 0.000 1.141 176 E HN 0.208 nan 8.360 nan 0.000 0.452 177 T N 2.149 116.641 114.554 -0.104 0.000 2.888 177 T HA 0.028 4.378 4.350 -0.000 0.000 0.301 177 T C 0.437 175.102 174.700 -0.058 0.000 1.001 177 T CA 0.262 62.314 62.100 -0.080 0.000 1.147 177 T CB 0.708 69.591 68.868 0.025 0.000 0.931 177 T HN 0.092 nan 8.240 nan 0.000 0.541 178 E N 2.389 122.545 120.200 -0.073 0.000 2.338 178 E HA 0.135 4.485 4.350 -0.000 0.000 0.272 178 E C 0.635 177.231 176.600 -0.006 0.000 1.029 178 E CA -0.242 56.133 56.400 -0.042 0.000 0.872 178 E CB 0.727 30.396 29.700 -0.053 0.000 1.015 178 E HN 0.555 nan 8.360 nan 0.000 0.417 179 L N 1.600 122.823 121.223 -0.000 0.000 2.640 179 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 179 L C 0.483 177.365 176.870 0.020 0.000 1.123 179 L CA -0.050 54.801 54.840 0.018 0.000 0.900 179 L CB -0.108 41.959 42.059 0.013 0.000 1.146 179 L HN 0.454 nan 8.230 nan 0.000 0.484 180 S N -0.346 115.359 115.700 0.008 0.000 2.611 180 S HA 0.705 5.175 4.470 -0.000 0.000 0.268 180 S C -0.989 173.605 174.600 -0.010 0.000 1.156 180 S CA -0.954 57.251 58.200 0.007 0.000 0.817 180 S CB 2.838 66.042 63.200 0.006 0.000 1.122 180 S HN 0.105 nan 8.310 nan 0.000 0.466 181 R N 0.904 121.393 120.500 -0.019 0.000 2.518 181 R HA 0.410 4.750 4.340 -0.000 0.000 0.287 181 R C -1.466 174.800 176.300 -0.056 0.000 1.135 181 R CA -0.171 55.905 56.100 -0.041 0.000 0.967 181 R CB 1.389 31.658 30.300 -0.052 0.000 1.212 181 R HN 0.758 nan 8.270 nan 0.000 0.422 182 Q N 4.041 123.812 119.800 -0.048 0.000 2.230 182 Q HA 0.334 4.674 4.340 -0.000 0.000 0.248 182 Q C -0.478 175.483 176.000 -0.064 0.000 0.915 182 Q CA -0.415 55.358 55.803 -0.050 0.000 0.900 182 Q CB 2.085 30.804 28.738 -0.033 0.000 1.229 182 Q HN 0.702 nan 8.270 nan 0.000 0.439 183 M N 1.121 120.681 119.600 -0.067 0.000 2.190 183 M HA 0.241 4.721 4.480 -0.000 0.000 0.312 183 M C -0.615 175.660 176.300 -0.043 0.000 0.990 183 M CA -0.516 54.743 55.300 -0.068 0.000 0.927 183 M CB 1.909 34.452 32.600 -0.096 0.000 1.571 183 M HN 0.586 nan 8.290 nan 0.000 0.427 184 T N 3.333 117.867 114.554 -0.033 0.000 2.752 184 T HA 0.217 4.566 4.350 -0.000 0.000 0.295 184 T C -0.127 174.561 174.700 -0.019 0.000 0.923 184 T CA 0.135 62.222 62.100 -0.022 0.000 1.112 184 T CB 0.298 69.156 68.868 -0.017 0.000 0.884 184 T HN 0.840 nan 8.240 nan 0.000 0.525 185 T N 3.271 117.816 114.554 -0.016 0.000 2.936 185 T HA 0.574 4.924 4.350 -0.000 0.000 0.282 185 T C 0.335 175.032 174.700 -0.006 0.000 1.003 185 T CA -0.500 61.593 62.100 -0.010 0.000 1.005 185 T CB 1.161 70.023 68.868 -0.009 0.000 1.097 185 T HN 0.918 nan 8.240 nan 0.000 0.532 186 S N 0.937 116.635 115.700 -0.003 0.000 2.686 186 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 186 S C 1.571 176.171 174.600 -0.000 0.000 1.194 186 S CA -0.043 58.157 58.200 -0.001 0.000 0.990 186 S CB 0.675 63.875 63.200 0.000 0.000 1.029 186 S HN 0.715 nan 8.310 nan 0.000 0.560 187 T N 0.713 115.267 114.554 0.000 0.000 2.788 187 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 187 T C 1.071 175.773 174.700 0.002 0.000 1.044 187 T CA 1.850 63.950 62.100 0.001 0.000 1.139 187 T CB -0.598 68.270 68.868 0.001 0.000 0.867 187 T HN 0.910 nan 8.240 nan 0.000 0.454 188 T N -0.418 114.138 114.554 0.003 0.000 3.516 188 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 188 T C -0.286 174.417 174.700 0.005 0.000 0.995 188 T CA -0.503 61.599 62.100 0.004 0.000 0.982 188 T CB 0.089 68.959 68.868 0.004 0.000 1.199 188 T HN 0.294 nan 8.240 nan 0.000 0.481 189 S N 0.478 116.180 115.700 0.005 0.000 2.567 189 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 189 S C -1.553 173.050 174.600 0.005 0.000 1.152 189 S CA -1.057 57.147 58.200 0.006 0.000 0.835 189 S CB 1.715 64.919 63.200 0.006 0.000 1.115 189 S HN 0.457 nan 8.310 nan 0.000 0.459 190 I N 0.984 121.558 120.570 0.007 0.000 2.689 190 I HA 0.689 4.859 4.170 -0.000 0.000 0.299 190 I C -1.688 174.436 176.117 0.010 0.000 1.059 190 I CA -0.366 60.938 61.300 0.007 0.000 1.055 190 I CB 2.097 40.103 38.000 0.011 0.000 1.243 190 I HN 0.851 nan 8.210 nan 0.000 0.425 191 D N 6.887 127.293 120.400 0.009 0.000 2.396 191 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 191 D C 1.141 177.453 176.300 0.021 0.000 1.121 191 D CA -0.265 53.743 54.000 0.013 0.000 0.853 191 D CB 0.720 41.526 40.800 0.009 0.000 1.043 191 D HN 0.420 nan 8.370 nan 0.000 0.500 192 I N 3.694 124.280 120.570 0.026 0.000 2.185 192 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 192 I C 2.077 178.219 176.117 0.042 0.000 1.088 192 I CA 1.416 62.737 61.300 0.036 0.000 1.347 192 I CB -0.595 37.422 38.000 0.029 0.000 1.041 192 I HN 0.621 nan 8.210 nan 0.000 0.415 193 M N -0.718 118.901 119.600 0.032 0.000 2.236 193 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 193 M C 2.246 178.566 176.300 0.034 0.000 1.070 193 M CA 1.570 56.889 55.300 0.032 0.000 1.137 193 M CB -0.732 31.882 32.600 0.023 0.000 1.378 193 M HN 0.278 nan 8.290 nan 0.000 0.426 194 G N 0.510 109.324 108.800 0.024 0.000 2.422 194 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.218 194 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.218 194 G C 1.411 176.318 174.900 0.012 0.000 1.140 194 G CA 0.349 45.458 45.100 0.014 0.000 0.775 194 G HN 0.285 nan 8.290 nan 0.000 0.545 195 L N 0.478 121.714 121.223 0.022 0.000 2.012 195 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 195 L C 2.751 179.680 176.870 0.098 0.000 1.073 195 L CA 2.319 57.170 54.840 0.019 0.000 0.748 195 L CB -0.802 41.294 42.059 0.063 0.000 0.891 195 L HN 0.215 nan 8.230 nan 0.000 0.431 196 Q N -0.164 119.722 119.800 0.144 0.000 2.077 196 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 196 Q C 2.219 178.311 176.000 0.152 0.000 0.989 196 Q CA 2.469 58.379 55.803 0.179 0.000 0.853 196 Q CB -0.744 28.050 28.738 0.095 0.000 0.907 196 Q HN 0.649 nan 8.270 nan 0.000 0.418 197 A N -0.013 122.857 122.820 0.083 0.000 1.902 197 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 197 A C 2.275 179.888 177.584 0.048 0.000 1.181 197 A CA 2.060 54.131 52.037 0.057 0.000 0.623 197 A CB -1.158 17.862 19.000 0.033 0.000 0.818 197 A HN 0.484 nan 8.150 nan 0.000 0.443 198 A N -1.231 121.592 122.820 0.005 0.000 1.892 198 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 198 A C 2.098 179.646 177.584 -0.060 0.000 1.188 198 A CA 1.836 53.827 52.037 -0.077 0.000 0.631 198 A CB -0.876 18.016 19.000 -0.180 0.000 0.822 198 A HN 0.586 nan 8.150 nan 0.000 0.447 199 Y N -0.258 120.060 120.300 0.030 0.000 2.200 199 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 199 Y C 2.933 178.868 175.900 0.057 0.000 1.137 199 Y CA 0.738 58.864 58.100 0.043 0.000 1.163 199 Y CB -0.680 37.801 38.460 0.036 0.000 0.988 199 Y HN 0.335 nan 8.280 nan 0.000 0.518 200 A N 0.390 123.322 122.820 0.186 0.000 1.877 200 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 200 A C 1.974 179.634 177.584 0.127 0.000 1.186 200 A CA 2.124 54.231 52.037 0.117 0.000 0.620 200 A CB -1.046 17.991 19.000 0.061 0.000 0.822 200 A HN 0.626 nan 8.150 nan 0.000 0.443 201 N N -0.281 118.472 118.700 0.089 0.000 2.084 201 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 201 N C 1.624 177.178 175.510 0.074 0.000 1.030 201 N CA 1.309 54.400 53.050 0.069 0.000 0.849 201 N CB -0.315 38.192 38.487 0.034 0.000 1.012 201 N HN 0.407 nan 8.380 nan 0.000 0.423 202 L N 1.060 122.325 121.223 0.071 0.000 2.129 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 202 L C 2.164 179.077 176.870 0.071 0.000 1.087 202 L CA 1.755 56.626 54.840 0.050 0.000 0.757 202 L CB -0.793 41.294 42.059 0.048 0.000 0.896 202 L HN 0.356 nan 8.230 nan 0.000 0.434 203 H N -0.641 118.464 119.070 0.059 0.000 2.290 203 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 203 H C 2.163 177.515 175.328 0.040 0.000 1.087 203 H CA 2.531 58.619 56.048 0.067 0.000 1.291 203 H CB -0.135 29.672 29.762 0.075 0.000 1.369 203 H HN 0.608 nan 8.280 nan 0.000 0.492 204 T N -1.045 113.608 114.554 0.166 0.000 2.759 204 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 204 T C 1.640 176.334 174.700 -0.011 0.000 1.042 204 T CA 1.712 63.869 62.100 0.095 0.000 1.140 204 T CB -0.242 68.693 68.868 0.112 0.000 0.864 204 T HN 0.229 nan 8.240 nan 0.000 0.455 205 D N 1.097 121.474 120.400 -0.039 0.000 2.084 205 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 205 D C 2.559 178.725 176.300 -0.223 0.000 0.985 205 D CA 1.238 55.176 54.000 -0.103 0.000 0.826 205 D CB -0.494 40.255 40.800 -0.084 0.000 0.978 205 D HN 0.586 nan 8.370 nan 0.000 0.456 206 Q N 0.453 120.091 119.800 -0.270 0.000 2.077 206 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 206 Q C 2.147 177.803 176.000 -0.573 0.000 0.989 206 Q CA 1.295 56.797 55.803 -0.503 0.000 0.853 206 Q CB -0.144 28.416 28.738 -0.296 0.000 0.907 206 Q HN 0.435 nan 8.270 nan 0.000 0.418 207 E N 0.141 120.165 120.200 -0.293 0.000 2.077 207 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 207 E C 2.108 178.616 176.600 -0.154 0.000 0.989 207 E CA 0.753 57.076 56.400 -0.127 0.000 0.800 207 E CB 0.020 29.782 29.700 0.103 0.000 0.746 207 E HN 0.258 nan 8.360 nan 0.000 0.452 208 R N 0.752 121.178 120.500 -0.123 0.000 2.081 208 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 208 R C 2.081 178.284 176.300 -0.160 0.000 1.131 208 R CA 1.550 57.605 56.100 -0.075 0.000 0.960 208 R CB -0.432 29.840 30.300 -0.047 0.000 0.856 208 R HN 0.210 nan 8.270 nan 0.000 0.436 209 D N 0.220 120.428 120.400 -0.319 0.000 2.084 209 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 209 D C 1.662 177.773 176.300 -0.316 0.000 0.990 209 D CA 1.484 55.261 54.000 -0.371 0.000 0.826 209 D CB -0.075 40.376 40.800 -0.581 0.000 0.971 209 D HN 0.147 nan 8.370 nan 0.000 0.453 210 Y N -1.225 118.800 120.300 -0.459 0.000 2.286 210 Y HA 0.084 4.634 4.550 -0.000 0.000 0.293 210 Y C 1.621 177.204 175.900 -0.528 0.000 1.124 210 Y CA 0.689 58.407 58.100 -0.636 0.000 1.178 210 Y CB -0.388 37.283 38.460 -1.315 0.000 1.010 210 Y HN 0.089 nan 8.280 nan 0.000 0.536 211 F N -3.337 116.708 119.950 0.159 0.000 2.834 211 F HA 0.322 4.849 4.527 -0.000 0.000 0.332 211 F C 0.465 176.293 175.800 0.047 0.000 1.056 211 F CA -0.388 57.665 58.000 0.088 0.000 1.178 211 F CB -0.245 38.795 39.000 0.067 0.000 1.037 211 F HN -0.263 nan 8.300 nan 0.000 0.580 212 M N 1.293 120.995 119.600 0.170 0.000 3.003 212 M HA 0.266 4.746 4.480 -0.000 0.000 0.221 212 M C 0.575 176.912 176.300 0.062 0.000 1.126 212 M CA 0.105 55.475 55.300 0.117 0.000 0.778 212 M CB 0.944 33.619 32.600 0.125 0.000 1.380 212 M HN 0.093 nan 8.290 nan 0.000 0.508 213 Q N 0.080 119.911 119.800 0.051 0.000 2.331 213 Q HA 0.104 4.443 4.340 -0.000 0.000 0.203 213 Q C 0.466 176.493 176.000 0.045 0.000 0.944 213 Q CA 0.748 56.576 55.803 0.042 0.000 0.892 213 Q CB 0.534 29.301 28.738 0.049 0.000 0.983 213 Q HN 0.456 nan 8.270 nan 0.000 0.482 214 R N -0.232 120.293 120.500 0.041 0.000 2.312 214 R HA 0.053 4.393 4.340 -0.000 0.000 0.311 214 R C 0.429 176.779 176.300 0.082 0.000 1.004 214 R CA -0.233 55.894 56.100 0.046 0.000 0.902 214 R CB 0.504 30.804 30.300 0.000 0.000 1.073 214 R HN 0.041 nan 8.270 nan 0.000 0.457 215 Y N 4.757 125.056 120.300 -0.001 0.000 2.102 215 Y HA -0.368 4.182 4.550 -0.000 0.000 0.280 215 Y C 1.978 177.893 175.900 0.024 0.000 1.178 215 Y CA 2.448 60.555 58.100 0.011 0.000 1.146 215 Y CB 0.065 38.520 38.460 -0.008 0.000 0.968 215 Y HN 0.639 nan 8.280 nan 0.000 0.504 216 R N -0.205 120.281 120.500 -0.024 0.000 2.127 216 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 216 R C 1.459 177.695 176.300 -0.106 0.000 1.134 216 R CA 1.923 57.966 56.100 -0.095 0.000 0.975 216 R CB -0.799 29.524 30.300 0.037 0.000 0.865 216 R HN 0.304 nan 8.270 nan 0.000 0.447 217 D N 0.851 121.222 120.400 -0.047 0.000 2.149 217 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 217 D C 2.137 178.437 176.300 -0.001 0.000 0.972 217 D CA 1.073 55.071 54.000 -0.003 0.000 0.835 217 D CB -0.060 40.765 40.800 0.042 0.000 0.966 217 D HN 0.104 nan 8.370 nan 0.000 0.476 218 V N 1.782 121.676 119.914 -0.034 0.000 2.392 218 V HA -0.215 3.904 4.120 -0.000 0.000 0.249 218 V C 2.439 178.587 176.094 0.089 0.000 1.059 218 V CA 1.022 63.344 62.300 0.036 0.000 1.051 218 V CB -0.222 31.608 31.823 0.012 0.000 0.658 218 V HN 0.228 nan 8.190 nan 0.000 0.455 219 I N 0.213 120.703 120.570 -0.135 0.000 2.353 219 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 219 I C 2.478 178.631 176.117 0.059 0.000 1.119 219 I CA 1.394 62.649 61.300 -0.075 0.000 1.417 219 I CB -1.007 36.810 38.000 -0.305 0.000 1.078 219 I HN 0.346 nan 8.210 nan 0.000 0.421 220 S N 1.139 116.851 115.700 0.019 0.000 2.399 220 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 220 S C 2.163 176.798 174.600 0.058 0.000 1.022 220 S CA 1.472 59.696 58.200 0.039 0.000 0.983 220 S CB -0.420 62.793 63.200 0.021 0.000 0.803 220 S HN 0.621 nan 8.310 nan 0.000 0.480 221 S N 1.578 117.321 115.700 0.071 0.000 2.383 221 S HA -0.083 4.386 4.470 -0.000 0.000 0.229 221 S C 1.454 176.048 174.600 -0.010 0.000 1.030 221 S CA 0.894 59.104 58.200 0.016 0.000 1.002 221 S CB -0.724 62.481 63.200 0.007 0.000 0.829 221 S HN 0.417 nan 8.310 nan 0.000 0.467 222 F N 2.233 122.171 119.950 -0.019 0.000 2.748 222 F HA 0.312 4.839 4.527 -0.000 0.000 0.299 222 F C 2.061 177.855 175.800 -0.010 0.000 1.154 222 F CA 0.424 58.418 58.000 -0.011 0.000 1.446 222 F CB -0.422 38.568 39.000 -0.015 0.000 1.112 222 F HN 0.475 nan 8.300 nan 0.000 0.584 223 G N 0.042 108.925 108.800 0.138 0.000 2.132 223 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.228 223 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.228 223 G C 0.520 175.469 174.900 0.082 0.000 1.000 223 G CA -0.172 44.976 45.100 0.080 0.000 0.693 223 G HN 0.755 nan 8.290 nan 0.000 0.515 224 G N -0.657 108.199 108.800 0.093 0.000 2.705 224 G HA2 0.823 4.783 3.960 -0.000 0.000 0.299 224 G HA3 0.823 4.783 3.960 -0.000 0.000 0.299 224 G C -0.170 174.750 174.900 0.034 0.000 1.315 224 G CA -0.294 44.837 45.100 0.052 0.000 1.045 224 G HN 0.781 nan 8.290 nan 0.000 0.517 225 K N -1.481 118.934 120.400 0.026 0.000 2.443 225 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 225 K C -1.433 175.186 176.600 0.031 0.000 0.972 225 K CA -0.841 55.464 56.287 0.031 0.000 0.833 225 K CB 2.166 34.692 32.500 0.043 0.000 1.317 225 K HN 0.513 nan 8.250 nan 0.000 0.441 226 T N -0.486 114.096 114.554 0.046 0.000 2.879 226 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 226 T C -0.244 174.505 174.700 0.082 0.000 0.993 226 T CA -0.580 61.561 62.100 0.068 0.000 0.975 226 T CB 1.051 69.965 68.868 0.077 0.000 0.981 226 T HN 0.736 nan 8.240 nan 0.000 0.439 227 S N 3.972 119.704 115.700 0.053 0.000 2.600 227 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 227 S C 1.251 175.885 174.600 0.056 0.000 1.325 227 S CA -0.155 58.051 58.200 0.010 0.000 1.002 227 S CB 0.032 63.171 63.200 -0.102 0.000 0.921 227 S HN 0.927 nan 8.310 nan 0.000 0.554 228 Y N -0.796 119.604 120.300 0.166 0.000 2.574 228 Y HA 0.143 4.693 4.550 -0.000 0.000 0.294 228 Y C 1.327 177.342 175.900 0.191 0.000 1.142 228 Y CA 0.800 59.018 58.100 0.198 0.000 1.314 228 Y CB -0.737 37.876 38.460 0.255 0.000 0.991 228 Y HN 0.504 nan 8.280 nan 0.000 0.555 229 D N 0.933 121.258 120.400 -0.124 0.000 2.213 229 D HA -0.000 4.640 4.640 -0.000 0.000 0.205 229 D C 2.290 178.564 176.300 -0.043 0.000 0.961 229 D CA 1.180 55.161 54.000 -0.033 0.000 0.853 229 D CB -0.158 40.594 40.800 -0.079 0.000 0.967 229 D HN 0.478 nan 8.370 nan 0.000 0.496 230 A N 1.672 124.486 122.820 -0.010 0.000 1.908 230 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 230 A C 1.442 179.023 177.584 -0.005 0.000 1.181 230 A CA 2.129 54.177 52.037 0.019 0.000 0.627 230 A CB -0.200 18.858 19.000 0.095 0.000 0.818 230 A HN 0.268 nan 8.150 nan 0.000 0.445 231 D N -3.406 117.005 120.400 0.019 0.000 2.535 231 D HA 0.099 4.739 4.640 -0.000 0.000 0.229 231 D C -0.115 176.133 176.300 -0.088 0.000 1.238 231 D CA -0.290 53.699 54.000 -0.019 0.000 0.824 231 D CB -0.945 39.905 40.800 0.084 0.000 1.045 231 D HN 0.117 nan 8.370 nan 0.000 0.500 232 N N 1.359 119.954 118.700 -0.176 0.000 2.714 232 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 232 N C -0.875 174.540 175.510 -0.158 0.000 1.024 232 N CA 0.741 53.524 53.050 -0.444 0.000 0.726 232 N CB -0.861 37.403 38.487 -0.371 0.000 0.908 232 N HN 0.687 nan 8.380 nan 0.000 0.542 233 R N -1.258 119.323 120.500 0.136 0.000 2.604 233 R HA 0.737 5.077 4.340 -0.000 0.000 0.287 233 R C -2.852 173.630 176.300 0.304 0.000 0.970 233 R CA -1.932 54.271 56.100 0.172 0.000 0.946 233 R CB 1.324 31.697 30.300 0.122 0.000 1.127 233 R HN -0.111 nan 8.270 nan 0.000 0.473 234 P HA -0.046 nan 4.420 nan 0.000 0.268 234 P C -0.841 176.552 177.300 0.154 0.000 1.205 234 P CA -0.368 62.761 63.100 0.047 0.000 0.771 234 P CB 0.480 32.100 31.700 -0.134 0.000 0.858 235 L N 4.275 125.456 121.223 -0.071 0.000 2.290 235 L HA 0.288 4.628 4.340 -0.000 0.000 0.284 235 L C -0.593 176.277 176.870 0.000 0.000 1.078 235 L CA -0.237 54.550 54.840 -0.088 0.000 0.815 235 L CB 0.174 41.942 42.059 -0.485 0.000 1.162 235 L HN 0.253 nan 8.230 nan 0.000 0.435 236 L N 6.579 127.741 121.223 -0.102 0.000 2.325 236 L HA 0.163 4.502 4.340 -0.000 0.000 0.284 236 L C 0.553 177.228 176.870 -0.324 0.000 1.089 236 L CA -0.062 54.479 54.840 -0.498 0.000 0.836 236 L CB 1.474 43.194 42.059 -0.567 0.000 1.184 236 L HN 0.745 nan 8.230 nan 0.000 0.444 237 V N 5.898 125.584 119.914 -0.380 0.000 2.500 237 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 237 V C 0.572 176.548 176.094 -0.195 0.000 1.039 237 V CA 0.962 63.090 62.300 -0.286 0.000 1.053 237 V CB 0.095 31.628 31.823 -0.483 0.000 0.695 237 V HN 0.814 nan 8.190 nan 0.000 0.463 238 M N -0.605 118.871 119.600 -0.207 0.000 2.520 238 M HA 0.537 5.017 4.480 -0.000 0.000 0.280 238 M C -1.195 175.051 176.300 -0.089 0.000 1.232 238 M CA -0.629 54.593 55.300 -0.130 0.000 0.892 238 M CB 2.074 34.596 32.600 -0.130 0.000 1.728 238 M HN 0.064 nan 8.290 nan 0.000 0.475 239 R N 2.229 122.670 120.500 -0.099 0.000 2.548 239 R HA 0.806 5.146 4.340 -0.000 0.000 0.280 239 R C -1.873 174.324 176.300 -0.173 0.000 1.061 239 R CA -0.234 55.752 56.100 -0.189 0.000 0.915 239 R CB 1.801 31.931 30.300 -0.284 0.000 1.210 239 R HN 0.859 nan 8.270 nan 0.000 0.442 240 S N 3.144 118.732 115.700 -0.187 0.000 2.503 240 S HA 0.473 4.943 4.470 -0.000 0.000 0.301 240 S C -1.084 173.324 174.600 -0.321 0.000 1.087 240 S CA -0.886 57.224 58.200 -0.149 0.000 1.042 240 S CB 1.613 64.827 63.200 0.024 0.000 1.043 240 S HN 0.669 nan 8.310 nan 0.000 0.489 241 N N 2.479 121.023 118.700 -0.259 0.000 2.225 241 N HA 0.636 5.376 4.740 -0.000 0.000 0.298 241 N C -1.628 173.718 175.510 -0.273 0.000 1.076 241 N CA -0.546 52.311 53.050 -0.321 0.000 0.792 241 N CB 1.548 39.864 38.487 -0.285 0.000 1.498 241 N HN 0.666 nan 8.380 nan 0.000 0.474 242 L N -0.286 120.714 121.223 -0.371 0.000 2.775 242 L HA 0.637 4.977 4.340 -0.000 0.000 0.263 242 L C -2.082 174.538 176.870 -0.417 0.000 1.017 242 L CA -0.673 54.004 54.840 -0.272 0.000 0.891 242 L CB 0.909 42.888 42.059 -0.133 0.000 1.482 242 L HN 0.590 nan 8.230 nan 0.000 0.410 243 W N 1.341 122.604 121.300 -0.062 0.000 2.429 243 W HA 0.807 5.467 4.660 -0.000 0.000 0.314 243 W C 0.316 176.813 176.519 -0.037 0.000 1.062 243 W CA -0.258 57.060 57.345 -0.045 0.000 1.211 243 W CB 2.036 31.492 29.460 -0.007 0.000 1.305 243 W HN 0.813 nan 8.180 nan 0.000 0.476 244 A N 2.705 125.615 122.820 0.150 0.000 2.310 244 A HA 0.769 5.089 4.320 -0.000 0.000 0.299 244 A C -0.196 177.477 177.584 0.149 0.000 1.147 244 A CA -0.193 51.901 52.037 0.096 0.000 0.818 244 A CB 1.420 20.419 19.000 -0.001 0.000 1.096 244 A HN 0.516 nan 8.150 nan 0.000 0.495 245 S N -0.006 115.773 115.700 0.132 0.000 2.911 245 S HA 0.952 5.422 4.470 -0.000 0.000 0.319 245 S C 0.136 174.811 174.600 0.124 0.000 1.154 245 S CA 0.193 58.472 58.200 0.132 0.000 0.857 245 S CB 1.569 64.844 63.200 0.125 0.000 1.279 245 S HN 2.086 nan 8.310 nan 0.000 0.593 246 G N -0.337 108.542 108.800 0.130 0.000 2.435 246 G HA2 0.460 4.419 3.960 -0.000 0.000 0.228 246 G HA3 0.460 4.419 3.960 -0.000 0.000 0.228 246 G C -2.139 172.891 174.900 0.217 0.000 1.198 246 G CA 0.099 45.297 45.100 0.164 0.000 0.948 246 G HN 1.280 nan 8.290 nan 0.000 0.487 247 Y N -0.578 119.757 120.300 0.057 0.000 2.615 247 Y HA 0.804 5.354 4.550 -0.000 0.000 0.341 247 Y C -1.241 174.693 175.900 0.057 0.000 1.089 247 Y CA -1.565 56.563 58.100 0.048 0.000 1.049 247 Y CB 1.196 39.682 38.460 0.044 0.000 1.296 247 Y HN 0.375 nan 8.280 nan 0.000 0.470 248 D N 1.092 121.558 120.400 0.109 0.000 2.264 248 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 248 D C -0.879 175.542 176.300 0.202 0.000 1.070 248 D CA -0.213 53.830 54.000 0.071 0.000 0.912 248 D CB 2.266 43.115 40.800 0.082 0.000 1.193 248 D HN 0.458 nan 8.370 nan 0.000 0.427 249 V N 2.299 122.302 119.914 0.148 0.000 2.417 249 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 249 V C -0.362 175.863 176.094 0.219 0.000 1.024 249 V CA -0.866 61.550 62.300 0.194 0.000 0.861 249 V CB 1.748 33.634 31.823 0.105 0.000 0.985 249 V HN 0.352 nan 8.190 nan 0.000 0.436 250 D N 3.791 124.324 120.400 0.223 0.000 2.317 250 D HA 0.423 5.063 4.640 -0.000 0.000 0.252 250 D C 0.573 176.842 176.300 -0.051 0.000 1.174 250 D CA 0.391 54.461 54.000 0.117 0.000 0.866 250 D CB 1.632 42.542 40.800 0.183 0.000 1.127 250 D HN 0.703 nan 8.370 nan 0.000 0.467 251 G N 0.283 108.960 108.800 -0.205 0.000 2.503 251 G HA2 0.384 4.344 3.960 -0.000 0.000 0.257 251 G HA3 0.384 4.344 3.960 -0.000 0.000 0.257 251 G C 0.657 175.484 174.900 -0.120 0.000 1.214 251 G CA -0.393 44.624 45.100 -0.138 0.000 0.839 251 G HN 0.472 nan 8.290 nan 0.000 0.559 252 T N -1.889 112.625 114.554 -0.067 0.000 3.332 252 T HA 0.187 4.537 4.350 -0.000 0.000 0.304 252 T C 0.026 174.704 174.700 -0.037 0.000 0.971 252 T CA 0.087 62.158 62.100 -0.048 0.000 0.954 252 T CB 0.000 68.857 68.868 -0.019 0.000 1.175 252 T HN 0.575 nan 8.240 nan 0.000 0.519 253 D N 0.605 120.981 120.400 -0.041 0.000 2.466 253 D HA 0.155 4.795 4.640 -0.000 0.000 0.262 253 D C 1.435 177.715 176.300 -0.033 0.000 1.177 253 D CA -0.741 53.241 54.000 -0.030 0.000 1.035 253 D CB 0.890 41.675 40.800 -0.025 0.000 1.105 253 D HN 0.209 nan 8.370 nan 0.000 0.551 254 Q N -0.758 119.027 119.800 -0.024 0.000 2.112 254 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 254 Q C 1.599 177.582 176.000 -0.028 0.000 0.987 254 Q CA 2.511 58.300 55.803 -0.022 0.000 0.858 254 Q CB -0.253 28.476 28.738 -0.015 0.000 0.905 254 Q HN 0.648 nan 8.270 nan 0.000 0.420 255 T N -1.504 113.032 114.554 -0.030 0.000 3.051 255 T HA 0.034 4.384 4.350 -0.000 0.000 0.255 255 T C 1.460 176.130 174.700 -0.050 0.000 1.085 255 T CA 0.828 62.908 62.100 -0.033 0.000 1.109 255 T CB -0.062 68.790 68.868 -0.025 0.000 0.921 255 T HN 0.376 nan 8.240 nan 0.000 0.488 256 S N 0.845 116.507 115.700 -0.063 0.000 2.575 256 S HA 0.358 4.828 4.470 -0.000 0.000 0.237 256 S C 0.174 174.685 174.600 -0.149 0.000 0.975 256 S CA -0.715 57.426 58.200 -0.098 0.000 0.960 256 S CB -0.374 62.773 63.200 -0.088 0.000 0.822 256 S HN 0.350 nan 8.310 nan 0.000 0.472 257 L N 2.662 123.812 121.223 -0.122 0.000 2.407 257 L HA 0.626 4.966 4.340 -0.000 0.000 0.282 257 L C 0.984 177.759 176.870 -0.158 0.000 1.110 257 L CA 1.423 56.182 54.840 -0.135 0.000 0.863 257 L CB -0.207 41.809 42.059 -0.072 0.000 1.207 257 L HN 0.534 nan 8.230 nan 0.000 0.454 258 G N 2.969 111.597 108.800 -0.287 0.000 2.227 258 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.168 258 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.168 258 G C 0.050 174.710 174.900 -0.400 0.000 1.006 258 G CA 0.039 45.008 45.100 -0.217 0.000 0.684 258 G HN 0.660 nan 8.290 nan 0.000 0.489 259 Q N -0.279 119.128 119.800 -0.655 0.000 2.309 259 Q HA 0.779 5.119 4.340 -0.000 0.000 0.264 259 Q C -1.146 174.301 176.000 -0.921 0.000 1.008 259 Q CA -0.878 54.591 55.803 -0.556 0.000 0.853 259 Q CB 1.199 29.785 28.738 -0.253 0.000 1.314 259 Q HN 0.152 nan 8.270 nan 0.000 0.448 260 F N -0.012 119.928 119.950 -0.018 0.000 2.613 260 F HA 0.512 5.039 4.527 -0.000 0.000 0.314 260 F C -0.198 175.577 175.800 -0.042 0.000 1.075 260 F CA -0.922 57.066 58.000 -0.019 0.000 0.945 260 F CB 2.355 41.348 39.000 -0.011 0.000 1.310 260 F HN 0.330 nan 8.300 nan 0.000 0.467 261 S N 0.468 116.253 115.700 0.142 0.000 2.605 261 S HA 0.671 5.141 4.470 -0.000 0.000 0.308 261 S C -0.383 174.216 174.600 -0.001 0.000 1.113 261 S CA -0.565 57.658 58.200 0.039 0.000 1.049 261 S CB 0.831 64.037 63.200 0.009 0.000 1.001 261 S HN 1.017 nan 8.310 nan 0.000 0.480 262 G N 3.394 112.177 108.800 -0.028 0.000 2.364 262 G HA2 0.357 4.317 3.960 -0.000 0.000 0.267 262 G HA3 0.357 4.317 3.960 -0.000 0.000 0.267 262 G C -0.353 174.481 174.900 -0.111 0.000 1.233 262 G CA -0.429 44.630 45.100 -0.068 0.000 0.885 262 G HN 0.708 nan 8.290 nan 0.000 0.490 263 R N 2.936 123.277 120.500 -0.266 0.000 2.275 263 R HA 0.348 4.688 4.340 -0.000 0.000 0.326 263 R C -0.938 175.256 176.300 -0.177 0.000 0.973 263 R CA -0.488 55.419 56.100 -0.322 0.000 0.854 263 R CB 1.195 31.045 30.300 -0.749 0.000 1.156 263 R HN 0.311 nan 8.270 nan 0.000 0.487 264 V N 6.011 125.914 119.914 -0.018 0.000 2.320 264 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 264 V C -0.151 175.992 176.094 0.082 0.000 1.048 264 V CA -0.237 62.099 62.300 0.059 0.000 0.865 264 V CB 1.123 33.013 31.823 0.111 0.000 1.043 264 V HN 0.697 nan 8.190 nan 0.000 0.474 265 Q N 4.054 123.918 119.800 0.107 0.000 2.333 265 Q HA 0.602 4.942 4.340 -0.000 0.000 0.265 265 Q C -0.882 175.190 176.000 0.119 0.000 0.989 265 Q CA -0.701 55.175 55.803 0.122 0.000 0.842 265 Q CB 2.505 31.333 28.738 0.151 0.000 1.262 265 Q HN 0.550 nan 8.270 nan 0.000 0.451 266 Q N 1.721 121.587 119.800 0.111 0.000 2.303 266 Q HA 0.293 4.633 4.340 -0.000 0.000 0.267 266 Q C -1.283 174.792 176.000 0.124 0.000 1.011 266 Q CA -0.198 55.673 55.803 0.113 0.000 0.740 266 Q CB 1.951 30.752 28.738 0.103 0.000 1.250 266 Q HN 0.511 nan 8.270 nan 0.000 0.458 267 T N 4.794 119.393 114.554 0.076 0.000 2.832 267 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 267 T C -0.729 174.014 174.700 0.072 0.000 0.968 267 T CA 0.128 62.233 62.100 0.007 0.000 1.107 267 T CB -0.080 68.775 68.868 -0.022 0.000 0.916 267 T HN 0.474 nan 8.240 nan 0.000 0.517 268 Y N 0.364 120.632 120.300 -0.054 0.000 2.638 268 Y HA 0.801 5.351 4.550 -0.000 0.000 0.339 268 Y C -0.809 175.054 175.900 -0.062 0.000 1.084 268 Y CA -1.638 56.426 58.100 -0.060 0.000 1.068 268 Y CB 1.762 40.172 38.460 -0.083 0.000 1.294 268 Y HN 0.452 nan 8.280 nan 0.000 0.480 269 K N 1.858 122.380 120.400 0.204 0.000 2.588 269 K HA 0.239 4.559 4.320 -0.000 0.000 0.250 269 K C -2.410 174.295 176.600 0.175 0.000 0.972 269 K CA -0.669 55.664 56.287 0.078 0.000 0.821 269 K CB 1.127 33.613 32.500 -0.023 0.000 1.249 269 K HN 1.036 nan 8.250 nan 0.000 0.442 270 H N 1.420 120.551 119.070 0.102 0.000 2.581 270 H HA 0.403 4.959 4.556 -0.000 0.000 0.308 270 H C -1.371 173.981 175.328 0.040 0.000 1.040 270 H CA 0.052 56.142 56.048 0.071 0.000 1.231 270 H CB 1.137 30.973 29.762 0.123 0.000 1.396 270 H HN 0.380 nan 8.280 nan 0.000 0.467 271 S N 4.787 120.277 115.700 -0.350 0.000 2.530 271 S HA 0.315 4.785 4.470 -0.000 0.000 0.322 271 S C -0.844 173.578 174.600 -0.297 0.000 1.085 271 S CA -0.803 57.246 58.200 -0.252 0.000 1.096 271 S CB 1.139 64.262 63.200 -0.130 0.000 0.988 271 S HN 0.443 nan 8.310 nan 0.000 0.466 272 V N 6.687 126.481 119.914 -0.200 0.000 2.333 272 V HA 0.335 4.455 4.120 -0.000 0.000 0.274 272 V C -1.893 174.202 176.094 0.003 0.000 1.028 272 V CA -1.935 60.316 62.300 -0.082 0.000 0.851 272 V CB 0.686 32.559 31.823 0.083 0.000 1.000 272 V HN 0.634 nan 8.190 nan 0.000 0.456 273 P HA 0.079 nan 4.420 nan 0.000 0.270 273 P C 0.066 177.441 177.300 0.125 0.000 1.223 273 P CA -0.528 62.601 63.100 0.048 0.000 0.785 273 P CB 0.726 32.448 31.700 0.036 0.000 0.923 274 R N 0.896 121.471 120.500 0.125 0.000 2.587 274 R HA 0.028 4.368 4.340 -0.000 0.000 0.268 274 R C -0.698 175.773 176.300 0.284 0.000 0.978 274 R CA 0.528 56.739 56.100 0.185 0.000 1.097 274 R CB -0.342 30.027 30.300 0.115 0.000 0.917 274 R HN 0.499 nan 8.270 nan 0.000 0.414 275 F N 5.552 125.598 119.950 0.159 0.000 2.557 275 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 275 F C -1.536 174.332 175.800 0.114 0.000 1.141 275 F CA -1.280 56.790 58.000 0.116 0.000 0.922 275 F CB 1.017 40.064 39.000 0.080 0.000 1.194 275 F HN 0.463 nan 8.300 nan 0.000 0.443 276 F N 7.404 126.958 119.950 -0.660 0.000 2.445 276 F HA 0.559 5.086 4.527 -0.000 0.000 0.359 276 F C -1.003 174.249 175.800 -0.913 0.000 1.101 276 F CA -0.621 57.051 58.000 -0.547 0.000 1.177 276 F CB 0.770 39.560 39.000 -0.351 0.000 1.110 276 F HN 0.228 nan 8.300 nan 0.000 0.522 277 V N 10.207 129.409 119.914 -1.187 0.000 2.389 277 V HA 0.160 4.280 4.120 -0.000 0.000 0.264 277 V C -1.377 173.992 176.094 -1.208 0.000 1.049 277 V CA -1.004 60.685 62.300 -1.019 0.000 0.932 277 V CB 0.844 32.372 31.823 -0.492 0.000 1.011 277 V HN 0.723 nan 8.190 nan 0.000 0.475 278 P HA -0.011 nan 4.420 nan 0.000 0.217 278 P C 0.164 177.408 177.300 -0.093 0.000 1.154 278 P CA 0.897 63.777 63.100 -0.367 0.000 0.841 278 P CB 0.758 32.471 31.700 0.022 0.000 0.788 279 E N -1.581 118.664 120.200 0.076 0.000 2.393 279 E HA 0.334 4.684 4.350 -0.000 0.000 0.273 279 E C -0.801 175.922 176.600 0.205 0.000 0.918 279 E CA -1.027 55.497 56.400 0.207 0.000 0.773 279 E CB 0.405 30.278 29.700 0.288 0.000 1.275 279 E HN 0.063 nan 8.360 nan 0.000 0.451 280 H N 0.147 119.308 119.070 0.151 0.000 3.115 280 H HA 0.373 4.929 4.556 -0.000 0.000 0.324 280 H C 0.503 175.668 175.328 -0.271 0.000 1.007 280 H CA 1.552 57.661 56.048 0.102 0.000 1.385 280 H CB 0.424 30.411 29.762 0.375 0.000 1.351 280 H HN 0.716 nan 8.280 nan 0.000 0.592 281 G N 0.902 109.499 108.800 -0.339 0.000 2.428 281 G HA2 0.427 4.387 3.960 -0.000 0.000 0.304 281 G HA3 0.427 4.387 3.960 -0.000 0.000 0.304 281 G C -1.122 173.502 174.900 -0.460 0.000 1.303 281 G CA -0.796 43.770 45.100 -0.890 0.000 0.825 281 G HN 0.600 nan 8.290 nan 0.000 0.484 282 T N 0.268 114.595 114.554 -0.379 0.000 2.888 282 T HA 0.598 4.948 4.350 -0.000 0.000 0.284 282 T C -0.480 174.127 174.700 -0.156 0.000 1.017 282 T CA -0.357 61.593 62.100 -0.251 0.000 1.022 282 T CB 1.713 70.374 68.868 -0.345 0.000 1.013 282 T HN 0.439 nan 8.240 nan 0.000 0.465 283 M N 3.173 122.628 119.600 -0.242 0.000 2.044 283 M HA 0.525 5.004 4.480 -0.000 0.000 0.333 283 M C -1.848 174.341 176.300 -0.185 0.000 1.004 283 M CA -1.179 53.966 55.300 -0.258 0.000 0.954 283 M CB -0.337 31.892 32.600 -0.617 0.000 1.468 283 M HN 0.436 nan 8.290 nan 0.000 0.414 284 F N 2.084 121.990 119.950 -0.074 0.000 2.408 284 F HA 0.587 5.113 4.527 -0.000 0.000 0.344 284 F C 0.512 176.350 175.800 0.063 0.000 1.112 284 F CA -0.271 57.728 58.000 -0.001 0.000 1.096 284 F CB 1.667 40.680 39.000 0.022 0.000 1.129 284 F HN 0.352 nan 8.300 nan 0.000 0.486 285 T N 5.349 120.042 114.554 0.231 0.000 2.809 285 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 285 T C -0.774 174.054 174.700 0.213 0.000 0.992 285 T CA -0.512 61.706 62.100 0.197 0.000 0.957 285 T CB 0.792 69.748 68.868 0.147 0.000 0.942 285 T HN 0.201 nan 8.240 nan 0.000 0.439 286 L N 2.142 123.508 121.223 0.238 0.000 2.333 286 L HA 0.959 5.299 4.340 -0.000 0.000 0.263 286 L C -0.080 176.903 176.870 0.188 0.000 1.014 286 L CA -0.973 53.999 54.840 0.219 0.000 0.820 286 L CB 1.685 43.858 42.059 0.191 0.000 1.352 286 L HN 0.706 nan 8.230 nan 0.000 0.421 287 A N 1.522 124.425 122.820 0.138 0.000 2.380 287 A HA 0.947 5.267 4.320 -0.000 0.000 0.315 287 A C -1.636 175.952 177.584 0.006 0.000 1.101 287 A CA -0.509 51.523 52.037 -0.007 0.000 0.771 287 A CB 1.700 20.626 19.000 -0.123 0.000 1.287 287 A HN 0.634 nan 8.150 nan 0.000 0.436 288 L N 2.057 123.222 121.223 -0.097 0.000 2.476 288 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 288 L C -1.529 175.177 176.870 -0.273 0.000 0.965 288 L CA -0.255 54.545 54.840 -0.066 0.000 0.845 288 L CB 1.939 44.066 42.059 0.114 0.000 1.259 288 L HN 0.441 nan 8.230 nan 0.000 0.403 289 V N 5.833 125.530 119.914 -0.363 0.000 2.459 289 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 289 V C -0.043 175.842 176.094 -0.349 0.000 1.029 289 V CA -0.509 61.486 62.300 -0.509 0.000 0.874 289 V CB 1.669 33.002 31.823 -0.816 0.000 0.985 289 V HN 0.801 nan 8.190 nan 0.000 0.438 290 R N 2.995 123.267 120.500 -0.379 0.000 2.774 290 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 290 R C -1.817 174.308 176.300 -0.291 0.000 1.000 290 R CA -0.694 55.245 56.100 -0.268 0.000 0.906 290 R CB 2.464 32.704 30.300 -0.100 0.000 1.227 290 R HN 0.495 nan 8.270 nan 0.000 0.468 291 F N 1.040 121.007 119.950 0.027 0.000 2.492 291 F HA 0.446 4.973 4.527 -0.000 0.000 0.327 291 F C -1.778 174.197 175.800 0.291 0.000 1.079 291 F CA -2.477 55.629 58.000 0.176 0.000 0.967 291 F CB 1.124 40.231 39.000 0.179 0.000 1.169 291 F HN 0.204 nan 8.300 nan 0.000 0.472 292 P HA 0.037 nan 4.420 nan 0.000 0.265 292 P C -2.365 175.201 177.300 0.444 0.000 1.187 292 P CA -0.781 62.582 63.100 0.437 0.000 0.766 292 P CB -0.062 31.880 31.700 0.403 0.000 0.820 293 P HA 0.027 nan 4.420 nan 0.000 0.226 293 P C -0.670 176.830 177.300 0.334 0.000 1.783 293 P CA 0.042 63.341 63.100 0.332 0.000 0.980 293 P CB -0.581 31.131 31.700 0.020 0.000 1.967 294 T N 1.698 116.452 114.554 0.334 0.000 2.738 294 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 294 T C 0.726 175.535 174.700 0.182 0.000 0.913 294 T CA 0.088 62.308 62.100 0.200 0.000 1.103 294 T CB 0.351 69.278 68.868 0.098 0.000 0.880 294 T HN 0.255 nan 8.240 nan 0.000 0.526 295 A N 3.023 125.956 122.820 0.189 0.000 2.295 295 A HA 0.567 4.887 4.320 -0.000 0.000 0.318 295 A C 1.564 179.143 177.584 -0.008 0.000 1.134 295 A CA -0.608 51.545 52.037 0.195 0.000 0.827 295 A CB 0.513 19.760 19.000 0.411 0.000 1.136 295 A HN 0.816 nan 8.150 nan 0.000 0.493 296 T N -1.665 112.892 114.554 0.005 0.000 3.118 296 T HA 0.094 4.444 4.350 -0.000 0.000 0.260 296 T C 0.780 175.421 174.700 -0.098 0.000 1.139 296 T CA 1.265 63.302 62.100 -0.104 0.000 1.085 296 T CB -0.250 68.667 68.868 0.083 0.000 0.934 296 T HN 0.631 nan 8.240 nan 0.000 0.518 297 K N 0.484 120.881 120.400 -0.005 0.000 2.501 297 K HA 0.259 4.578 4.320 -0.000 0.000 0.204 297 K C 0.082 176.660 176.600 -0.037 0.000 1.067 297 K CA -0.243 56.040 56.287 -0.008 0.000 1.060 297 K CB 0.876 33.386 32.500 0.017 0.000 0.873 297 K HN 0.457 nan 8.250 nan 0.000 0.540 298 E N 1.959 122.038 120.200 -0.203 0.000 2.384 298 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 298 E C -0.568 175.868 176.600 -0.274 0.000 1.012 298 E CA 0.039 56.083 56.400 -0.593 0.000 0.901 298 E CB 0.579 29.994 29.700 -0.475 0.000 0.967 298 E HN 0.120 nan 8.360 nan 0.000 0.435 299 I N 2.843 123.261 120.570 -0.253 0.000 2.822 299 I HA 0.168 4.338 4.170 -0.000 0.000 0.312 299 I C 0.211 176.285 176.117 -0.071 0.000 1.011 299 I CA -1.069 60.160 61.300 -0.117 0.000 1.105 299 I CB 1.663 39.605 38.000 -0.096 0.000 1.291 299 I HN 0.467 nan 8.210 nan 0.000 0.474 300 Q N 1.593 121.359 119.800 -0.056 0.000 2.296 300 Q HA 0.038 4.378 4.340 -0.000 0.000 0.262 300 Q C 0.276 176.278 176.000 0.002 0.000 0.981 300 Q CA -0.066 55.730 55.803 -0.012 0.000 0.905 300 Q CB 0.992 29.696 28.738 -0.058 0.000 1.186 300 Q HN 0.532 nan 8.270 nan 0.000 0.399 301 Y N 3.912 124.187 120.300 -0.043 0.000 2.062 301 Y HA -0.343 4.207 4.550 -0.000 0.000 0.276 301 Y C 1.373 177.136 175.900 -0.227 0.000 1.189 301 Y CA 2.023 60.052 58.100 -0.118 0.000 1.130 301 Y CB -0.029 38.380 38.460 -0.084 0.000 0.959 301 Y HN 0.657 nan 8.280 nan 0.000 0.499 302 L N -0.097 120.902 121.223 -0.372 0.000 2.191 302 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 302 L C 1.808 178.474 176.870 -0.340 0.000 1.103 302 L CA 1.760 56.321 54.840 -0.465 0.000 0.769 302 L CB -0.606 41.274 42.059 -0.298 0.000 0.908 302 L HN 0.359 nan 8.230 nan 0.000 0.438 303 N N -0.540 118.015 118.700 -0.241 0.000 2.446 303 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 303 N C 1.411 176.806 175.510 -0.190 0.000 1.054 303 N CA 0.610 53.549 53.050 -0.184 0.000 0.905 303 N CB 0.167 38.571 38.487 -0.139 0.000 0.973 303 N HN 0.256 nan 8.380 nan 0.000 0.448 304 A N 0.732 123.410 122.820 -0.237 0.000 2.469 304 A HA 0.107 4.427 4.320 -0.000 0.000 0.245 304 A C -0.120 177.310 177.584 -0.256 0.000 1.221 304 A CA -0.203 51.716 52.037 -0.197 0.000 0.946 304 A CB 0.217 19.143 19.000 -0.125 0.000 1.049 304 A HN 0.122 nan 8.150 nan 0.000 0.529 305 K N -0.101 120.047 120.400 -0.421 0.000 2.389 305 K HA 0.630 4.949 4.320 -0.000 0.000 0.261 305 K C 0.797 177.211 176.600 -0.310 0.000 1.014 305 K CA -0.017 56.031 56.287 -0.398 0.000 0.920 305 K CB 0.725 32.800 32.500 -0.708 0.000 1.149 305 K HN 0.282 nan 8.250 nan 0.000 0.444 306 G N 2.928 111.609 108.800 -0.198 0.000 2.555 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 1.020 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 1.020 306 G C 0.114 174.924 174.900 -0.150 0.000 1.309 306 G CA 0.201 45.211 45.100 -0.150 0.000 0.835 306 G HN 1.124 nan 8.290 nan 0.000 0.665 307 A N -1.078 121.679 122.820 -0.105 0.000 2.531 307 A HA 0.467 4.787 4.320 -0.000 0.000 0.236 307 A C 0.534 178.060 177.584 -0.095 0.000 1.062 307 A CA 0.125 52.114 52.037 -0.081 0.000 0.760 307 A CB -0.079 18.890 19.000 -0.050 0.000 0.995 307 A HN 0.728 nan 8.150 nan 0.000 0.501 308 L N 2.996 124.172 121.223 -0.079 0.000 2.275 308 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 308 L C 1.141 178.006 176.870 -0.009 0.000 1.046 308 L CA -0.505 54.291 54.840 -0.074 0.000 0.805 308 L CB 1.248 43.261 42.059 -0.077 0.000 1.193 308 L HN 0.951 nan 8.230 nan 0.000 0.426 309 T N -1.210 113.350 114.554 0.011 0.000 2.847 309 T HA 0.091 4.441 4.350 -0.000 0.000 0.279 309 T C 1.008 175.787 174.700 0.131 0.000 0.984 309 T CA -0.229 61.918 62.100 0.078 0.000 0.988 309 T CB 0.857 69.778 68.868 0.088 0.000 1.040 309 T HN 0.505 nan 8.240 nan 0.000 0.528 310 Y N 1.295 121.634 120.300 0.065 0.000 2.165 310 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 310 Y C 2.687 178.662 175.900 0.125 0.000 1.155 310 Y CA 2.444 60.589 58.100 0.075 0.000 1.164 310 Y CB -1.008 37.480 38.460 0.047 0.000 0.978 310 Y HN 0.781 nan 8.280 nan 0.000 0.513 311 T N 0.444 115.145 114.554 0.245 0.000 2.759 311 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 311 T C 1.009 175.939 174.700 0.383 0.000 1.042 311 T CA 1.847 64.106 62.100 0.266 0.000 1.140 311 T CB -0.415 68.648 68.868 0.325 0.000 0.864 311 T HN 0.566 nan 8.240 nan 0.000 0.455 312 D N 0.436 121.008 120.400 0.285 0.000 2.183 312 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 312 D C 1.767 178.325 176.300 0.429 0.000 0.962 312 D CA 0.206 54.419 54.000 0.355 0.000 0.849 312 D CB -0.150 40.632 40.800 -0.030 0.000 0.978 312 D HN 0.213 nan 8.370 nan 0.000 0.488 313 I N 0.750 121.451 120.570 0.219 0.000 2.585 313 I HA 0.189 4.359 4.170 -0.000 0.000 0.254 313 I C 1.995 178.227 176.117 0.192 0.000 1.129 313 I CA 0.180 61.620 61.300 0.233 0.000 1.455 313 I CB -0.528 37.522 38.000 0.083 0.000 1.111 313 I HN -0.015 nan 8.210 nan 0.000 0.433 314 A N 0.245 122.988 122.820 -0.128 0.000 2.067 314 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 314 A C 1.902 179.286 177.584 -0.332 0.000 1.158 314 A CA 0.951 52.780 52.037 -0.347 0.000 0.661 314 A CB -1.266 17.150 19.000 -0.975 0.000 0.801 314 A HN 0.787 nan 8.150 nan 0.000 0.452 315 G N -0.134 108.466 108.800 -0.334 0.000 2.246 315 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 315 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 315 G C -0.189 174.362 174.900 -0.582 0.000 1.055 315 G CA 0.379 45.151 45.100 -0.547 0.000 0.851 315 G HN 0.596 nan 8.290 nan 0.000 0.500 316 D N 0.328 120.334 120.400 -0.656 0.000 2.338 316 D HA 0.276 4.916 4.640 -0.000 0.000 0.255 316 D C -0.108 175.940 176.300 -0.419 0.000 1.237 316 D CA -1.654 52.111 54.000 -0.393 0.000 0.883 316 D CB 1.206 41.874 40.800 -0.221 0.000 1.087 316 D HN 0.192 nan 8.370 nan 0.000 0.485 317 P HA -0.125 nan 4.420 nan 0.000 0.218 317 P C 1.668 178.929 177.300 -0.065 0.000 1.149 317 P CA 0.291 63.308 63.100 -0.137 0.000 0.817 317 P CB 0.427 32.077 31.700 -0.085 0.000 0.785 318 V N -0.240 119.647 119.914 -0.045 0.000 2.515 318 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 318 V C 2.591 178.703 176.094 0.030 0.000 1.058 318 V CA 1.416 63.717 62.300 0.002 0.000 1.064 318 V CB -0.995 30.833 31.823 0.009 0.000 0.675 318 V HN 0.029 nan 8.190 nan 0.000 0.461 319 L N -1.602 119.629 121.223 0.014 0.000 1.973 319 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 319 L C 2.593 179.587 176.870 0.206 0.000 1.073 319 L CA 1.682 56.580 54.840 0.098 0.000 0.746 319 L CB -0.945 41.177 42.059 0.104 0.000 0.891 319 L HN 0.247 nan 8.230 nan 0.000 0.433 320 Y N 0.849 121.165 120.300 0.027 0.000 2.193 320 Y HA -0.190 4.360 4.550 -0.000 0.000 0.285 320 Y C 2.568 178.459 175.900 -0.016 0.000 1.166 320 Y CA 1.074 59.165 58.100 -0.014 0.000 1.181 320 Y CB -1.649 36.771 38.460 -0.067 0.000 0.976 320 Y HN 0.173 nan 8.280 nan 0.000 0.520 321 G N -1.167 107.726 108.800 0.154 0.000 2.679 321 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 321 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 321 G C 0.875 175.820 174.900 0.075 0.000 1.137 321 G CA 0.558 45.708 45.100 0.083 0.000 0.787 321 G HN 0.427 nan 8.290 nan 0.000 0.534 322 N N -0.622 118.134 118.700 0.093 0.000 2.240 322 N HA 0.250 4.990 4.740 -0.000 0.000 0.240 322 N C -0.263 175.305 175.510 0.097 0.000 1.277 322 N CA -0.293 52.806 53.050 0.082 0.000 0.873 322 N CB 0.897 39.423 38.487 0.065 0.000 1.222 322 N HN 0.240 nan 8.380 nan 0.000 0.507 323 L N -2.264 119.025 121.223 0.109 0.000 2.301 323 L HA 0.859 5.199 4.340 -0.000 0.000 0.264 323 L C -2.318 174.606 176.870 0.091 0.000 1.016 323 L CA -1.970 52.934 54.840 0.107 0.000 0.821 323 L CB 0.100 42.235 42.059 0.126 0.000 1.346 323 L HN -0.222 nan 8.230 nan 0.000 0.429 324 P HA 0.299 nan 4.420 nan 0.000 0.271 324 P C -2.612 174.722 177.300 0.057 0.000 1.244 324 P CA -0.948 62.196 63.100 0.074 0.000 0.793 324 P CB -0.825 30.916 31.700 0.067 0.000 0.984 325 P HA 0.139 nan 4.420 nan 0.000 0.267 325 P C -0.051 177.260 177.300 0.019 0.000 1.200 325 P CA 0.235 63.347 63.100 0.021 0.000 0.772 325 P CB 0.402 32.125 31.700 0.038 0.000 0.855 326 R N 2.208 122.711 120.500 0.005 0.000 2.265 326 R HA 0.196 4.536 4.340 -0.000 0.000 0.319 326 R C -0.095 176.168 176.300 -0.061 0.000 1.006 326 R CA -0.475 55.626 56.100 0.002 0.000 0.880 326 R CB 0.566 30.894 30.300 0.047 0.000 1.077 326 R HN 0.495 nan 8.270 nan 0.000 0.454 327 E N 5.329 125.492 120.200 -0.062 0.000 2.167 327 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 327 E C -0.822 175.679 176.600 -0.165 0.000 1.016 327 E CA -0.360 55.977 56.400 -0.106 0.000 0.817 327 E CB 0.940 30.606 29.700 -0.057 0.000 1.080 327 E HN 0.498 nan 8.360 nan 0.000 0.397 328 I N 2.656 123.027 120.570 -0.332 0.000 3.067 328 I HA 0.413 4.582 4.170 -0.000 0.000 0.312 328 I C -0.658 175.184 176.117 -0.459 0.000 1.073 328 I CA -0.587 60.458 61.300 -0.424 0.000 1.016 328 I CB 2.080 39.670 38.000 -0.682 0.000 1.227 328 I HN 0.647 nan 8.210 nan 0.000 0.456 329 S N 4.472 120.025 115.700 -0.246 0.000 2.607 329 S HA 0.333 4.803 4.470 -0.000 0.000 0.303 329 S C 0.612 175.336 174.600 0.208 0.000 1.086 329 S CA -0.774 57.426 58.200 -0.000 0.000 0.995 329 S CB 1.824 65.047 63.200 0.038 0.000 1.084 329 S HN 0.650 nan 8.310 nan 0.000 0.507 330 M N 1.314 121.163 119.600 0.414 0.000 2.346 330 M HA -0.001 4.478 4.480 -0.000 0.000 0.263 330 M C 1.788 178.279 176.300 0.318 0.000 1.064 330 M CA 1.416 56.988 55.300 0.453 0.000 1.083 330 M CB -1.326 31.389 32.600 0.191 0.000 1.399 330 M HN 0.859 nan 8.290 nan 0.000 0.435 331 K N -0.246 120.268 120.400 0.189 0.000 2.366 331 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 331 K C 0.711 177.374 176.600 0.106 0.000 1.044 331 K CA 0.723 57.085 56.287 0.125 0.000 0.973 331 K CB 0.205 32.743 32.500 0.063 0.000 0.767 331 K HN 0.241 nan 8.250 nan 0.000 0.475 332 D N 0.194 120.670 120.400 0.126 0.000 2.317 332 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 332 D C 1.401 177.782 176.300 0.136 0.000 0.966 332 D CA 0.829 54.892 54.000 0.105 0.000 0.876 332 D CB 0.623 41.552 40.800 0.215 0.000 0.927 332 D HN 0.204 nan 8.370 nan 0.000 0.519 333 V N -3.807 116.205 119.914 0.163 0.000 3.398 333 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 333 V C -0.218 175.698 176.094 -0.297 0.000 1.496 333 V CA -0.450 61.860 62.300 0.015 0.000 1.044 333 V CB -0.264 31.646 31.823 0.146 0.000 0.880 333 V HN -0.229 nan 8.190 nan 0.000 0.443 334 F N 0.057 120.000 119.950 -0.011 0.000 2.578 334 F HA 0.614 5.141 4.527 -0.000 0.000 0.311 334 F C 1.162 176.920 175.800 -0.070 0.000 1.094 334 F CA -0.980 56.971 58.000 -0.080 0.000 0.923 334 F CB 2.253 41.161 39.000 -0.154 0.000 1.230 334 F HN -0.244 nan 8.300 nan 0.000 0.450 335 R N 0.092 120.678 120.500 0.143 0.000 2.152 335 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 335 R C 0.181 176.500 176.300 0.032 0.000 1.117 335 R CA 1.460 57.585 56.100 0.043 0.000 0.981 335 R CB 0.092 30.383 30.300 -0.016 0.000 0.870 335 R HN 0.548 nan 8.270 nan 0.000 0.451 336 S N -0.373 115.349 115.700 0.037 0.000 2.809 336 S HA 0.237 4.706 4.470 -0.000 0.000 0.248 336 S C -0.154 174.432 174.600 -0.025 0.000 1.071 336 S CA -0.334 57.863 58.200 -0.006 0.000 1.059 336 S CB 1.509 64.694 63.200 -0.026 0.000 0.923 336 S HN 0.437 nan 8.310 nan 0.000 0.516 337 G N 1.458 110.274 108.800 0.027 0.000 2.380 337 G HA2 0.205 4.165 3.960 -0.000 0.000 0.242 337 G HA3 0.205 4.165 3.960 -0.000 0.000 0.242 337 G C -0.493 174.415 174.900 0.014 0.000 1.298 337 G CA -0.115 44.999 45.100 0.024 0.000 0.878 337 G HN 0.236 nan 8.290 nan 0.000 0.542 338 D N 1.273 121.670 120.400 -0.005 0.000 2.352 338 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 338 D C 1.796 178.121 176.300 0.042 0.000 1.224 338 D CA 0.109 54.114 54.000 0.008 0.000 0.879 338 D CB 1.003 41.801 40.800 -0.003 0.000 1.057 338 D HN 0.257 nan 8.370 nan 0.000 0.491 339 S N 2.256 117.976 115.700 0.034 0.000 2.465 339 S HA -0.207 4.263 4.470 -0.000 0.000 0.241 339 S C 1.761 176.383 174.600 0.036 0.000 1.000 339 S CA 1.513 59.735 58.200 0.036 0.000 0.964 339 S CB -0.231 62.981 63.200 0.019 0.000 0.763 339 S HN 0.405 nan 8.310 nan 0.000 0.512 340 S N 0.356 116.076 115.700 0.033 0.000 2.496 340 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 340 S C 0.465 175.095 174.600 0.050 0.000 0.996 340 S CA -0.199 58.020 58.200 0.031 0.000 0.927 340 S CB -0.229 62.983 63.200 0.021 0.000 0.774 340 S HN 0.270 nan 8.310 nan 0.000 0.524 341 K N 3.089 123.532 120.400 0.073 0.000 2.250 341 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 341 K C -0.288 176.433 176.600 0.202 0.000 1.098 341 K CA -0.089 56.267 56.287 0.114 0.000 0.916 341 K CB 0.728 33.291 32.500 0.104 0.000 1.209 341 K HN 0.277 nan 8.250 nan 0.000 0.461 342 K N 2.319 122.820 120.400 0.170 0.000 2.090 342 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 342 K C 0.328 177.133 176.600 0.342 0.000 0.995 342 K CA -0.640 55.746 56.287 0.165 0.000 0.914 342 K CB 0.657 33.190 32.500 0.054 0.000 1.057 342 K HN 0.456 nan 8.250 nan 0.000 0.462 343 F N -2.290 117.670 119.950 0.016 0.000 2.703 343 F HA 0.475 5.002 4.527 -0.000 0.000 0.308 343 F C -1.101 174.693 175.800 -0.010 0.000 1.126 343 F CA -1.280 56.722 58.000 0.003 0.000 0.959 343 F CB 1.071 40.097 39.000 0.042 0.000 1.297 343 F HN 0.190 nan 8.300 nan 0.000 0.441 344 K N 3.629 124.096 120.400 0.111 0.000 2.213 344 K HA 0.658 4.978 4.320 -0.000 0.000 0.270 344 K C -1.054 175.570 176.600 0.040 0.000 1.002 344 K CA -0.631 55.661 56.287 0.008 0.000 0.868 344 K CB 2.359 34.863 32.500 0.008 0.000 1.093 344 K HN 0.768 nan 8.250 nan 0.000 0.454 345 I N 1.505 122.057 120.570 -0.030 0.000 2.797 345 I HA 0.462 4.632 4.170 -0.000 0.000 0.307 345 I C -0.657 175.418 176.117 -0.070 0.000 1.033 345 I CA -0.893 60.386 61.300 -0.035 0.000 1.071 345 I CB 1.802 39.750 38.000 -0.086 0.000 1.255 345 I HN 0.752 nan 8.210 nan 0.000 0.445 346 A N 5.528 128.276 122.820 -0.119 0.000 2.388 346 A HA 0.258 4.578 4.320 -0.000 0.000 0.257 346 A C -0.039 177.384 177.584 -0.267 0.000 1.095 346 A CA -0.370 51.561 52.037 -0.176 0.000 0.791 346 A CB 0.232 19.109 19.000 -0.205 0.000 1.029 346 A HN 0.707 nan 8.150 nan 0.000 0.489 347 E N 0.585 120.631 120.200 -0.257 0.000 2.414 347 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 347 E C 1.312 177.267 176.600 -1.075 0.000 1.000 347 E CA 1.487 57.633 56.400 -0.423 0.000 0.914 347 E CB 0.753 30.353 29.700 -0.167 0.000 0.948 347 E HN 1.383 nan 8.360 nan 0.000 0.444 348 G N 3.496 111.006 108.800 -2.150 0.000 2.179 348 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 348 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 348 G C 1.050 175.067 174.900 -1.472 0.000 0.977 348 G CA 0.706 44.371 45.100 -2.391 0.000 0.641 348 G HN 0.478 nan 8.290 nan 0.000 0.533 349 Q N -0.041 119.104 119.800 -1.092 0.000 2.152 349 Q HA -0.106 4.233 4.340 -0.000 0.000 0.206 349 Q C 2.269 178.140 176.000 -0.216 0.000 0.985 349 Q CA 2.825 58.364 55.803 -0.440 0.000 0.863 349 Q CB -0.636 27.976 28.738 -0.211 0.000 0.904 349 Q HN 1.013 nan 8.270 nan 0.000 0.422 350 W N -2.228 119.034 121.300 -0.064 0.000 2.468 350 W HA -0.108 4.552 4.660 -0.000 0.000 0.262 350 W C 0.846 177.332 176.519 -0.055 0.000 1.241 350 W CA 0.432 57.766 57.345 -0.017 0.000 1.232 350 W CB -0.831 28.628 29.460 -0.002 0.000 1.124 350 W HN 0.040 nan 8.180 nan 0.000 0.597 351 Y N 0.908 121.091 120.300 -0.194 0.000 2.458 351 Y HA 0.277 4.827 4.550 -0.000 0.000 0.256 351 Y C 1.861 177.738 175.900 -0.038 0.000 1.159 351 Y CA 0.028 58.096 58.100 -0.054 0.000 1.261 351 Y CB -0.080 38.340 38.460 -0.066 0.000 1.119 351 Y HN 0.003 nan 8.280 nan 0.000 0.524 352 R N -1.417 119.132 120.500 0.081 0.000 2.437 352 R HA 0.144 4.484 4.340 -0.000 0.000 0.257 352 R C -0.818 175.577 176.300 0.158 0.000 0.927 352 R CA 0.138 56.284 56.100 0.077 0.000 1.078 352 R CB 0.671 30.975 30.300 0.006 0.000 1.161 352 R HN 0.151 nan 8.270 nan 0.000 0.529 353 Y N 0.178 120.492 120.300 0.023 0.000 2.534 353 Y HA 0.585 5.134 4.550 -0.000 0.000 0.345 353 Y C -1.926 174.006 175.900 0.053 0.000 1.031 353 Y CA -1.363 56.759 58.100 0.036 0.000 1.022 353 Y CB 1.963 40.444 38.460 0.035 0.000 1.292 353 Y HN -0.054 nan 8.280 nan 0.000 0.459 354 A N 6.972 129.311 122.820 -0.803 0.000 2.375 354 A HA 0.697 5.016 4.320 -0.000 0.000 0.295 354 A C -3.013 173.960 177.584 -1.018 0.000 1.066 354 A CA -1.659 49.940 52.037 -0.730 0.000 0.722 354 A CB 0.929 19.750 19.000 -0.298 0.000 1.206 354 A HN 0.509 nan 8.150 nan 0.000 0.435 355 P HA 0.307 nan 4.420 nan 0.000 0.274 355 P C 0.002 177.207 177.300 -0.158 0.000 1.246 355 P CA -0.050 62.855 63.100 -0.325 0.000 0.795 355 P CB 1.009 32.670 31.700 -0.065 0.000 1.006 356 S N 0.290 115.957 115.700 -0.054 0.000 2.601 356 S HA 0.248 4.718 4.470 -0.000 0.000 0.271 356 S C -0.475 174.107 174.600 -0.030 0.000 1.305 356 S CA -0.101 58.069 58.200 -0.050 0.000 1.022 356 S CB -0.080 63.090 63.200 -0.049 0.000 0.940 356 S HN 0.468 nan 8.310 nan 0.000 0.525 357 Y N 1.859 122.051 120.300 -0.179 0.000 2.352 357 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 357 Y C -1.026 174.701 175.900 -0.288 0.000 0.992 357 Y CA -1.061 56.921 58.100 -0.197 0.000 1.100 357 Y CB 0.827 39.198 38.460 -0.147 0.000 1.192 357 Y HN 0.304 nan 8.280 nan 0.000 0.458 358 V N 6.394 125.778 119.914 -0.883 0.000 2.349 358 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 358 V C 0.030 175.462 176.094 -1.103 0.000 1.014 358 V CA -0.856 60.836 62.300 -1.014 0.000 0.826 358 V CB 0.996 32.263 31.823 -0.928 0.000 1.009 358 V HN 0.916 nan 8.190 nan 0.000 0.431 359 S N 7.805 122.873 115.700 -1.054 0.000 2.561 359 S HA 0.087 4.557 4.470 -0.000 0.000 0.294 359 S C -0.540 173.991 174.600 -0.115 0.000 1.294 359 S CA -0.290 57.609 58.200 -0.502 0.000 1.055 359 S CB 0.794 63.980 63.200 -0.024 0.000 0.819 359 S HN 0.676 nan 8.310 nan 0.000 0.503 360 P HA -0.071 nan 4.420 nan 0.000 0.223 360 P C 1.045 178.395 177.300 0.082 0.000 1.144 360 P CA 1.358 64.477 63.100 0.032 0.000 0.783 360 P CB -0.287 31.436 31.700 0.039 0.000 0.771 361 A N -1.299 121.564 122.820 0.072 0.000 2.121 361 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 361 A C 1.600 179.156 177.584 -0.047 0.000 1.154 361 A CA 0.927 52.962 52.037 -0.002 0.000 0.679 361 A CB -1.395 17.560 19.000 -0.076 0.000 0.795 361 A HN 0.161 nan 8.150 nan 0.000 0.458 362 Y N -1.663 118.605 120.300 -0.054 0.000 2.482 362 Y HA 0.043 4.592 4.550 -0.000 0.000 0.270 362 Y C 1.869 177.813 175.900 0.072 0.000 1.152 362 Y CA 0.196 58.258 58.100 -0.063 0.000 1.292 362 Y CB -0.652 37.700 38.460 -0.179 0.000 1.070 362 Y HN 0.617 nan 8.280 nan 0.000 0.528 363 H N 0.422 119.560 119.070 0.114 0.000 2.255 363 H HA -0.212 4.344 4.556 -0.000 0.000 0.290 363 H C 0.921 176.312 175.328 0.105 0.000 1.087 363 H CA 2.011 58.113 56.048 0.090 0.000 1.213 363 H CB -0.222 29.569 29.762 0.048 0.000 1.349 363 H HN 0.276 nan 8.280 nan 0.000 0.487 364 L N 1.438 122.593 121.223 -0.115 0.000 2.965 364 L HA 0.148 4.488 4.340 -0.000 0.000 0.254 364 L C -0.521 176.338 176.870 -0.019 0.000 1.220 364 L CA -0.589 54.138 54.840 -0.189 0.000 1.023 364 L CB 0.864 42.728 42.059 -0.324 0.000 1.355 364 L HN 0.175 nan 8.230 nan 0.000 0.545 365 L N 2.675 123.944 121.223 0.076 0.000 2.530 365 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 365 L C 0.896 177.870 176.870 0.173 0.000 1.141 365 L CA 0.167 55.089 54.840 0.136 0.000 0.905 365 L CB 0.102 42.286 42.059 0.208 0.000 1.202 365 L HN 0.255 nan 8.230 nan 0.000 0.473 366 E N 3.601 123.845 120.200 0.073 0.000 2.390 366 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 366 E C 0.779 177.343 176.600 -0.060 0.000 1.076 366 E CA -0.055 56.352 56.400 0.012 0.000 0.905 366 E CB 0.454 30.142 29.700 -0.021 0.000 0.984 366 E HN 0.825 nan 8.360 nan 0.000 0.427 367 G N 1.281 109.973 108.800 -0.180 0.000 2.184 367 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.206 367 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.206 367 G C -0.395 174.127 174.900 -0.630 0.000 0.995 367 G CA -0.301 44.564 45.100 -0.391 0.000 0.651 367 G HN 0.408 nan 8.290 nan 0.000 0.511 368 F N 1.715 121.431 119.950 -0.391 0.000 2.458 368 F HA 0.540 5.067 4.527 -0.000 0.000 0.336 368 F C -1.735 173.593 175.800 -0.788 0.000 1.114 368 F CA -2.430 55.129 58.000 -0.735 0.000 0.987 368 F CB 2.208 40.564 39.000 -1.073 0.000 1.130 368 F HN -0.166 nan 8.300 nan 0.000 0.458 369 P HA 0.085 nan 4.420 nan 0.000 0.226 369 P C -0.951 176.275 177.300 -0.122 0.000 1.783 369 P CA 0.227 63.044 63.100 -0.471 0.000 0.980 369 P CB -0.583 30.341 31.700 -1.294 0.000 1.967 370 F N 0.427 120.401 119.950 0.040 0.000 2.432 370 F HA 0.399 4.926 4.527 -0.000 0.000 0.329 370 F C 1.277 177.084 175.800 0.012 0.000 1.076 370 F CA -2.241 55.794 58.000 0.057 0.000 1.018 370 F CB 0.612 39.636 39.000 0.040 0.000 1.201 370 F HN -0.095 nan 8.300 nan 0.000 0.489 371 I N 2.995 123.729 120.570 0.274 0.000 2.363 371 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 371 I C 1.164 177.360 176.117 0.131 0.000 1.075 371 I CA -0.009 61.358 61.300 0.112 0.000 1.333 371 I CB 0.868 38.964 38.000 0.160 0.000 1.415 371 I HN 0.568 nan 8.210 nan 0.000 0.502 372 Q N 4.559 124.417 119.800 0.097 0.000 2.123 372 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 372 Q C 0.077 176.162 176.000 0.142 0.000 0.966 372 Q CA 1.027 56.928 55.803 0.164 0.000 0.845 372 Q CB 0.257 29.067 28.738 0.120 0.000 0.907 372 Q HN 0.588 nan 8.270 nan 0.000 0.439 373 E N 0.998 121.217 120.200 0.032 0.000 2.277 373 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 373 E C -2.451 174.020 176.600 -0.215 0.000 0.901 373 E CA -2.463 53.912 56.400 -0.043 0.000 0.782 373 E CB 1.489 31.172 29.700 -0.028 0.000 1.228 373 E HN -0.055 nan 8.360 nan 0.000 0.424 374 P HA 0.168 nan 4.420 nan 0.000 0.271 374 P C -2.446 174.493 177.300 -0.603 0.000 1.216 374 P CA -1.211 61.327 63.100 -0.937 0.000 0.771 374 P CB -0.661 30.197 31.700 -1.404 0.000 0.864 375 P HA -0.010 nan 4.420 nan 0.000 0.262 375 P C -0.188 176.968 177.300 -0.239 0.000 1.182 375 P CA 0.525 63.459 63.100 -0.276 0.000 0.761 375 P CB 0.054 31.652 31.700 -0.171 0.000 0.795 376 S N 1.709 117.334 115.700 -0.125 0.000 2.454 376 S HA 0.878 5.348 4.470 -0.000 0.000 0.306 376 S C 0.137 174.722 174.600 -0.025 0.000 1.100 376 S CA -0.158 57.991 58.200 -0.085 0.000 1.087 376 S CB 1.713 64.870 63.200 -0.073 0.000 1.019 376 S HN 0.861 nan 8.310 nan 0.000 0.480 377 G N 1.784 110.581 108.800 -0.004 0.000 2.357 377 G HA2 0.203 4.163 3.960 -0.000 0.000 0.289 377 G HA3 0.203 4.163 3.960 -0.000 0.000 0.289 377 G C -1.856 173.075 174.900 0.050 0.000 1.302 377 G CA -0.946 44.170 45.100 0.027 0.000 0.936 377 G HN 0.634 nan 8.290 nan 0.000 0.513 378 D N -0.539 119.901 120.400 0.067 0.000 2.371 378 D HA 0.249 4.889 4.640 -0.000 0.000 0.242 378 D C 1.823 178.195 176.300 0.121 0.000 1.218 378 D CA -0.238 53.812 54.000 0.085 0.000 0.945 378 D CB 1.293 42.139 40.800 0.077 0.000 1.137 378 D HN 0.384 nan 8.370 nan 0.000 0.464 379 L N 1.269 122.566 121.223 0.123 0.000 2.021 379 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 379 L C 2.239 179.309 176.870 0.333 0.000 1.074 379 L CA 2.003 56.943 54.840 0.168 0.000 0.760 379 L CB -0.580 41.491 42.059 0.020 0.000 0.889 379 L HN 0.498 nan 8.230 nan 0.000 0.433 380 Q N -1.205 118.843 119.800 0.413 0.000 2.084 380 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 380 Q C 2.040 178.171 176.000 0.218 0.000 0.978 380 Q CA 1.728 57.751 55.803 0.367 0.000 0.844 380 Q CB -0.053 28.864 28.738 0.298 0.000 0.898 380 Q HN 0.539 nan 8.270 nan 0.000 0.426 381 E N 0.281 120.588 120.200 0.177 0.000 2.150 381 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 381 E C 1.955 178.663 176.600 0.180 0.000 0.985 381 E CA 0.881 57.367 56.400 0.145 0.000 0.814 381 E CB 0.037 29.799 29.700 0.103 0.000 0.752 381 E HN 0.375 nan 8.360 nan 0.000 0.466 382 R N 0.238 120.858 120.500 0.200 0.000 2.119 382 R HA -0.031 4.309 4.340 -0.000 0.000 0.222 382 R C 2.474 178.989 176.300 0.359 0.000 1.088 382 R CA 1.060 57.320 56.100 0.266 0.000 0.984 382 R CB -0.252 30.189 30.300 0.234 0.000 0.884 382 R HN 0.123 nan 8.270 nan 0.000 0.447 383 V N 0.150 120.236 119.914 0.287 0.000 2.788 383 V HA 0.095 4.215 4.120 -0.000 0.000 0.251 383 V C 0.816 177.056 176.094 0.245 0.000 1.068 383 V CA 0.779 63.230 62.300 0.252 0.000 1.090 383 V CB -0.191 31.750 31.823 0.198 0.000 0.710 383 V HN 0.049 nan 8.190 nan 0.000 0.467 384 L N 1.793 123.137 121.223 0.201 0.000 2.360 384 L HA 0.373 4.712 4.340 -0.000 0.000 0.276 384 L C 0.091 177.055 176.870 0.156 0.000 1.121 384 L CA -0.316 54.614 54.840 0.149 0.000 0.845 384 L CB 0.887 43.028 42.059 0.136 0.000 1.143 384 L HN 0.204 nan 8.230 nan 0.000 0.452 385 I N 4.034 124.628 120.570 0.040 0.000 2.752 385 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 385 I C 0.758 176.988 176.117 0.189 0.000 1.188 385 I CA 0.390 61.691 61.300 0.001 0.000 1.427 385 I CB 0.143 38.078 38.000 -0.108 0.000 1.365 385 I HN 0.608 nan 8.210 nan 0.000 0.585 386 R N 5.428 126.085 120.500 0.261 0.000 2.320 386 R HA 0.211 4.550 4.340 -0.000 0.000 0.319 386 R C 0.782 177.237 176.300 0.258 0.000 0.969 386 R CA -0.589 55.645 56.100 0.223 0.000 0.857 386 R CB 0.616 31.023 30.300 0.177 0.000 1.160 386 R HN 0.856 nan 8.270 nan 0.000 0.491 387 H N 2.096 121.304 119.070 0.230 0.000 2.457 387 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 387 H C 0.720 176.157 175.328 0.181 0.000 1.092 387 H CA 1.493 57.682 56.048 0.235 0.000 1.309 387 H CB -0.050 29.719 29.762 0.011 0.000 1.382 387 H HN 0.646 nan 8.280 nan 0.000 0.535 388 H N 0.701 119.624 119.070 -0.245 0.000 2.491 388 H HA -0.078 4.478 4.556 -0.000 0.000 0.290 388 H C 0.896 176.209 175.328 -0.025 0.000 1.050 388 H CA 1.134 57.109 56.048 -0.121 0.000 1.309 388 H CB 0.061 29.717 29.762 -0.177 0.000 1.392 388 H HN 0.565 nan 8.280 nan 0.000 0.554 389 D N 0.335 120.748 120.400 0.021 0.000 2.384 389 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 389 D C 0.688 176.741 176.300 -0.411 0.000 0.976 389 D CA 0.890 54.760 54.000 -0.217 0.000 0.915 389 D CB -0.174 40.418 40.800 -0.346 0.000 0.896 389 D HN 0.520 nan 8.370 nan 0.000 0.523 390 Y N -0.090 120.339 120.300 0.215 0.000 2.481 390 Y HA 0.122 4.672 4.550 -0.000 0.000 0.247 390 Y C 1.551 177.595 175.900 0.240 0.000 1.151 390 Y CA -0.525 57.710 58.100 0.225 0.000 1.238 390 Y CB 0.472 39.200 38.460 0.447 0.000 1.179 390 Y HN -0.218 nan 8.280 nan 0.000 0.524 391 D N 0.398 120.984 120.400 0.311 0.000 2.116 391 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 391 D C 1.461 177.878 176.300 0.195 0.000 0.998 391 D CA 1.391 55.562 54.000 0.286 0.000 0.836 391 D CB -0.031 40.898 40.800 0.216 0.000 0.951 391 D HN 0.310 nan 8.370 nan 0.000 0.449 392 Q N -0.397 119.455 119.800 0.086 0.000 2.431 392 Q HA 0.003 4.343 4.340 -0.000 0.000 0.210 392 Q C 1.661 177.620 176.000 -0.068 0.000 0.958 392 Q CA 0.000 55.815 55.803 0.019 0.000 0.957 392 Q CB -0.216 28.524 28.738 0.004 0.000 1.007 392 Q HN 0.337 nan 8.270 nan 0.000 0.511 393 C N -0.507 118.690 119.300 -0.172 0.000 2.525 393 C HA 0.216 4.676 4.460 -0.000 0.000 0.291 393 C C 0.629 175.305 174.990 -0.524 0.000 1.351 393 C CA -0.170 58.551 59.018 -0.495 0.000 1.771 393 C CB -0.145 27.110 27.740 -0.808 0.000 2.177 393 C HN 0.241 nan 8.230 nan 0.000 0.510 394 F N 1.102 121.081 119.950 0.049 0.000 2.497 394 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 394 F C 0.447 176.261 175.800 0.023 0.000 1.060 394 F CA -0.724 57.300 58.000 0.039 0.000 0.989 394 F CB 0.344 39.385 39.000 0.068 0.000 1.245 394 F HN -0.003 nan 8.300 nan 0.000 0.486 395 Q N 0.159 120.100 119.800 0.236 0.000 2.373 395 Q HA 0.185 4.525 4.340 -0.000 0.000 0.255 395 Q C -0.192 175.884 176.000 0.127 0.000 0.980 395 Q CA -0.303 55.575 55.803 0.125 0.000 0.882 395 Q CB 1.168 29.958 28.738 0.087 0.000 1.249 395 Q HN 0.607 nan 8.270 nan 0.000 0.438 396 S N 1.796 117.546 115.700 0.084 0.000 2.448 396 S HA 0.370 4.839 4.470 -0.000 0.000 0.279 396 S C -0.426 174.194 174.600 0.034 0.000 1.195 396 S CA -0.748 57.490 58.200 0.064 0.000 1.051 396 S CB -0.274 62.960 63.200 0.056 0.000 0.948 396 S HN 0.421 nan 8.310 nan 0.000 0.493 397 V N 3.349 123.269 119.914 0.010 0.000 3.102 397 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 397 V C 0.927 177.004 176.094 -0.028 0.000 1.135 397 V CA -0.805 61.489 62.300 -0.009 0.000 1.022 397 V CB 1.525 33.339 31.823 -0.015 0.000 1.056 397 V HN 0.820 nan 8.190 nan 0.000 0.436 398 Q N 0.726 120.512 119.800 -0.023 0.000 2.291 398 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 398 Q C 0.807 176.776 176.000 -0.051 0.000 0.970 398 Q CA 1.396 57.184 55.803 -0.025 0.000 0.876 398 Q CB -0.067 28.663 28.738 -0.014 0.000 0.935 398 Q HN 0.818 nan 8.270 nan 0.000 0.455 399 L N 2.186 123.365 121.223 -0.074 0.000 2.968 399 L HA 0.177 4.517 4.340 -0.000 0.000 0.235 399 L C 0.124 176.869 176.870 -0.209 0.000 1.323 399 L CA -0.336 54.432 54.840 -0.119 0.000 1.159 399 L CB -0.664 41.342 42.059 -0.089 0.000 1.523 399 L HN 0.315 nan 8.230 nan 0.000 0.468 400 L N -1.594 119.499 121.223 -0.217 0.000 6.593 400 L HA -0.457 3.883 4.340 -0.000 0.000 0.053 400 L C 1.429 178.068 176.870 -0.385 0.000 1.816 400 L CA 1.172 55.816 54.840 -0.327 0.000 1.701 400 L CB -0.942 40.848 42.059 -0.449 0.000 2.696 400 L HN 0.357 nan 8.230 nan 0.000 1.037 401 Q N -0.736 118.772 119.800 -0.487 0.000 2.373 401 Q HA 0.068 4.408 4.340 -0.000 0.000 0.210 401 Q C -0.083 175.658 176.000 -0.432 0.000 0.913 401 Q CA 1.245 56.651 55.803 -0.663 0.000 0.911 401 Q CB 0.729 29.164 28.738 -0.506 0.000 1.040 401 Q HN 0.619 nan 8.270 nan 0.000 0.521 402 W N 1.172 122.294 121.300 -0.297 0.000 3.107 402 W HA 0.564 5.224 4.660 -0.000 0.000 0.331 402 W C -1.730 174.729 176.519 -0.100 0.000 1.204 402 W CA -1.042 56.194 57.345 -0.181 0.000 1.184 402 W CB 0.520 29.885 29.460 -0.158 0.000 1.421 402 W HN -0.012 nan 8.180 nan 0.000 0.544 403 N N 0.986 119.823 118.700 0.228 0.000 2.277 403 N HA 0.614 5.354 4.740 -0.000 0.000 0.286 403 N C -1.935 173.780 175.510 0.342 0.000 1.140 403 N CA -0.587 52.530 53.050 0.112 0.000 0.799 403 N CB 2.484 40.984 38.487 0.021 0.000 1.596 403 N HN 0.456 nan 8.380 nan 0.000 0.473 404 S N 0.161 116.050 115.700 0.314 0.000 2.546 404 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 404 S C -1.942 172.719 174.600 0.102 0.000 1.121 404 S CA -0.614 57.751 58.200 0.275 0.000 0.887 404 S CB 1.156 64.601 63.200 0.409 0.000 1.094 404 S HN 0.574 nan 8.310 nan 0.000 0.474 405 Q N 2.015 121.798 119.800 -0.029 0.000 2.320 405 Q HA 0.612 4.951 4.340 -0.000 0.000 0.268 405 Q C -0.952 174.828 176.000 -0.366 0.000 1.023 405 Q CA -0.582 55.044 55.803 -0.295 0.000 0.744 405 Q CB 1.724 30.328 28.738 -0.222 0.000 1.246 405 Q HN 0.524 nan 8.270 nan 0.000 0.462 406 V N 0.121 119.747 119.914 -0.480 0.000 3.001 406 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 406 V C -0.660 175.042 176.094 -0.654 0.000 1.099 406 V CA -1.243 60.696 62.300 -0.603 0.000 0.989 406 V CB 2.361 33.683 31.823 -0.835 0.000 1.040 406 V HN 0.612 nan 8.190 nan 0.000 0.434 407 K N 1.405 121.431 120.400 -0.623 0.000 2.507 407 K HA 0.537 4.857 4.320 -0.000 0.000 0.253 407 K C -1.655 174.640 176.600 -0.508 0.000 0.969 407 K CA -0.487 55.523 56.287 -0.461 0.000 0.908 407 K CB 0.829 33.167 32.500 -0.271 0.000 1.127 407 K HN 0.507 nan 8.250 nan 0.000 0.437 408 F N 3.534 123.302 119.950 -0.304 0.000 2.464 408 F HA 0.200 4.727 4.527 -0.000 0.000 0.353 408 F C 0.425 176.072 175.800 -0.255 0.000 1.191 408 F CA -0.473 57.332 58.000 -0.324 0.000 1.147 408 F CB 0.205 38.813 39.000 -0.654 0.000 1.294 408 F HN 0.374 nan 8.300 nan 0.000 0.583 409 N N 3.162 121.841 118.700 -0.035 0.000 2.406 409 N HA 0.255 4.995 4.740 -0.000 0.000 0.251 409 N C -0.757 174.721 175.510 -0.054 0.000 1.069 409 N CA -0.018 53.002 53.050 -0.050 0.000 0.947 409 N CB 2.093 40.539 38.487 -0.069 0.000 1.111 409 N HN 0.386 nan 8.380 nan 0.000 0.497 410 V N 1.663 121.545 119.914 -0.052 0.000 2.638 410 V HA 0.555 4.674 4.120 -0.000 0.000 0.306 410 V C -0.529 175.463 176.094 -0.170 0.000 1.052 410 V CA -0.274 61.930 62.300 -0.159 0.000 0.885 410 V CB 2.045 33.800 31.823 -0.114 0.000 0.999 410 V HN 0.475 nan 8.190 nan 0.000 0.424 411 T N 6.009 120.398 114.554 -0.275 0.000 2.792 411 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 411 T C -0.714 173.802 174.700 -0.307 0.000 0.990 411 T CA -0.320 61.610 62.100 -0.284 0.000 0.960 411 T CB 1.440 70.101 68.868 -0.344 0.000 0.939 411 T HN 0.726 nan 8.240 nan 0.000 0.439 412 V N 4.052 123.831 119.914 -0.225 0.000 2.495 412 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 412 V C -1.142 174.870 176.094 -0.136 0.000 1.031 412 V CA -0.978 61.267 62.300 -0.092 0.000 0.871 412 V CB 1.288 33.126 31.823 0.023 0.000 0.988 412 V HN 0.851 nan 8.190 nan 0.000 0.432 413 Y N 5.124 125.461 120.300 0.062 0.000 2.751 413 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 413 Y C 0.890 176.809 175.900 0.032 0.000 1.122 413 Y CA -0.524 57.626 58.100 0.083 0.000 1.367 413 Y CB 0.292 38.795 38.460 0.072 0.000 1.242 413 Y HN 0.629 nan 8.280 nan 0.000 0.505 414 R N 0.487 121.006 120.500 0.032 0.000 2.856 414 R HA 0.515 4.855 4.340 -0.000 0.000 0.258 414 R C -0.691 175.600 176.300 -0.015 0.000 1.066 414 R CA -1.005 55.018 56.100 -0.128 0.000 1.045 414 R CB 1.040 31.114 30.300 -0.377 0.000 1.178 414 R HN 0.301 nan 8.270 nan 0.000 0.499 415 N N 2.200 120.893 118.700 -0.012 0.000 3.012 415 N HA 0.230 4.970 4.740 -0.000 0.000 0.270 415 N C -1.052 174.490 175.510 0.053 0.000 1.469 415 N CA -0.566 52.521 53.050 0.061 0.000 0.928 415 N CB 0.299 38.824 38.487 0.063 0.000 1.219 415 N HN 0.679 nan 8.380 nan 0.000 0.492 416 L N -0.224 121.053 121.223 0.089 0.000 2.333 416 L HA 0.869 5.209 4.340 -0.000 0.000 0.263 416 L C -2.578 174.368 176.870 0.125 0.000 1.014 416 L CA -1.748 53.145 54.840 0.088 0.000 0.820 416 L CB 2.342 44.430 42.059 0.048 0.000 1.352 416 L HN -0.028 nan 8.230 nan 0.000 0.421 417 P HA 0.063 nan 4.420 nan 0.000 0.271 417 P C -0.126 177.223 177.300 0.081 0.000 1.233 417 P CA -0.002 63.143 63.100 0.075 0.000 0.789 417 P CB 0.465 32.197 31.700 0.053 0.000 0.951 418 T N 0.641 115.227 114.554 0.053 0.000 2.903 418 T HA 0.011 4.361 4.350 -0.000 0.000 0.314 418 T C 1.529 176.246 174.700 0.028 0.000 1.078 418 T CA 0.530 62.647 62.100 0.028 0.000 1.114 418 T CB -0.297 68.580 68.868 0.015 0.000 0.987 418 T HN 0.355 nan 8.240 nan 0.000 0.548 419 T N 2.476 117.039 114.554 0.016 0.000 3.052 419 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 419 T C 1.826 176.535 174.700 0.016 0.000 1.147 419 T CA 1.226 63.337 62.100 0.019 0.000 1.089 419 T CB -0.134 68.740 68.868 0.011 0.000 0.875 419 T HN 0.646 nan 8.240 nan 0.000 0.541 420 R N -0.410 120.098 120.500 0.013 0.000 2.394 420 R HA 0.197 4.537 4.340 -0.000 0.000 0.220 420 R C 1.341 177.649 176.300 0.014 0.000 0.887 420 R CA 0.158 56.265 56.100 0.011 0.000 1.034 420 R CB 0.036 30.340 30.300 0.007 0.000 1.179 420 R HN 0.015 nan 8.270 nan 0.000 0.561 421 D N 1.045 121.455 120.400 0.017 0.000 2.117 421 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 421 D C 1.487 177.799 176.300 0.020 0.000 0.987 421 D CA 1.549 55.560 54.000 0.019 0.000 0.829 421 D CB 0.011 40.826 40.800 0.026 0.000 0.961 421 D HN 0.181 nan 8.370 nan 0.000 0.460 422 S N 0.097 115.811 115.700 0.023 0.000 2.368 422 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 422 S C 1.986 176.597 174.600 0.019 0.000 1.030 422 S CA 0.781 58.996 58.200 0.024 0.000 0.999 422 S CB -0.070 63.149 63.200 0.030 0.000 0.844 422 S HN 0.452 nan 8.310 nan 0.000 0.459 423 I N -2.403 118.177 120.570 0.016 0.000 3.883 423 I HA 0.372 4.542 4.170 -0.000 0.000 0.326 423 I C 0.138 176.261 176.117 0.010 0.000 1.283 423 I CA -0.141 61.167 61.300 0.013 0.000 1.161 423 I CB 0.017 38.023 38.000 0.011 0.000 1.012 423 I HN 0.106 nan 8.210 nan 0.000 0.421 424 M N 1.540 121.147 119.600 0.011 0.000 2.129 424 M HA 0.324 4.803 4.480 -0.000 0.000 0.348 424 M C 1.064 177.369 176.300 0.009 0.000 1.116 424 M CA 0.071 55.377 55.300 0.009 0.000 1.022 424 M CB 1.133 33.738 32.600 0.009 0.000 1.599 424 M HN 0.015 nan 8.290 nan 0.000 0.449 425 T N 0.852 115.410 114.554 0.007 0.000 2.788 425 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 425 T C 0.443 175.147 174.700 0.006 0.000 1.044 425 T CA 1.078 63.181 62.100 0.006 0.000 1.139 425 T CB 0.074 68.945 68.868 0.005 0.000 0.867 425 T HN 0.674 nan 8.240 nan 0.000 0.454 426 S N 0.000 115.704 115.700 0.006 0.000 2.498 426 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 426 S CA 0.000 58.204 58.200 0.006 0.000 1.107 426 S CB 0.000 63.203 63.200 0.005 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517