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 3mmb_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.604 176.600 0.007 0.000 1.382 4 E CA 0.000 56.400 56.400 0.001 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 G N 2.331 111.136 108.800 0.009 0.000 2.172 5 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.244 5 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.244 5 G C 0.255 175.168 174.900 0.023 0.000 0.743 5 G CA 0.624 45.733 45.100 0.015 0.000 1.146 5 G HN 1.025 nan 8.290 nan 0.000 0.327 6 V N 0.384 120.313 119.914 0.025 0.000 4.828 6 V HA -0.274 3.846 4.120 -0.001 0.000 0.429 6 V C 1.186 177.318 176.094 0.062 0.000 0.686 6 V CA 1.357 63.681 62.300 0.041 0.000 1.653 6 V CB -0.991 30.860 31.823 0.047 0.000 1.964 6 V HN 0.978 nan 8.190 nan 0.000 0.484 7 K N 3.775 124.216 120.400 0.067 0.000 2.270 7 K HA 0.647 4.967 4.320 -0.001 0.000 0.276 7 K C 0.488 177.246 176.600 0.262 0.000 1.023 7 K CA 0.137 56.489 56.287 0.108 0.000 0.955 7 K CB 1.396 33.906 32.500 0.016 0.000 0.975 7 K HN 0.979 nan 8.250 nan 0.000 0.471 8 T N -2.528 112.190 114.554 0.273 0.000 2.812 8 T HA 0.227 4.577 4.350 -0.001 0.000 0.294 8 T C -0.424 174.372 174.700 0.160 0.000 1.159 8 T CA -0.872 61.364 62.100 0.227 0.000 1.008 8 T CB 1.351 70.271 68.868 0.087 0.000 1.289 8 T HN 0.715 nan 8.240 nan 0.000 0.514 9 D N 0.024 120.387 120.400 -0.062 0.000 2.837 9 D HA -0.154 4.485 4.640 -0.001 0.000 0.230 9 D C 0.372 176.643 176.300 -0.048 0.000 1.152 9 D CA 1.123 55.069 54.000 -0.089 0.000 0.736 9 D CB -1.342 39.452 40.800 -0.009 0.000 1.084 9 D HN 0.678 nan 8.370 nan 0.000 0.429 10 F N -0.619 119.339 119.950 0.013 0.000 2.776 10 F HA 0.414 4.941 4.527 -0.001 0.000 0.300 10 F C 1.434 177.247 175.800 0.021 0.000 1.116 10 F CA 0.420 58.427 58.000 0.012 0.000 1.375 10 F CB 0.016 39.023 39.000 0.011 0.000 1.109 10 F HN 0.141 nan 8.300 nan 0.000 0.585 11 G N 1.783 110.434 108.800 -0.247 0.000 2.880 11 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.617 11 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.617 11 G C -2.402 172.512 174.900 0.024 0.000 1.493 11 G CA -0.811 44.229 45.100 -0.100 0.000 0.916 11 G HN 0.364 nan 8.290 nan 0.000 0.553 12 P HA 0.319 nan 4.420 nan 0.000 0.271 12 P C -2.108 175.310 177.300 0.197 0.000 1.238 12 P CA -0.648 62.526 63.100 0.124 0.000 0.794 12 P CB -0.655 31.107 31.700 0.105 0.000 0.959 13 P HA 0.085 nan 4.420 nan 0.000 0.272 13 P C -0.579 176.891 177.300 0.284 0.000 1.240 13 P CA -0.124 63.107 63.100 0.219 0.000 0.791 13 P CB 0.010 31.817 31.700 0.179 0.000 0.978 14 Y N 2.300 122.654 120.300 0.091 0.000 2.569 14 Y HA 0.045 4.595 4.550 -0.000 0.000 0.332 14 Y C 1.425 177.349 175.900 0.039 0.000 1.120 14 Y CA -1.105 57.024 58.100 0.049 0.000 1.416 14 Y CB -0.367 38.069 38.460 -0.040 0.000 1.210 14 Y HN 0.391 nan 8.280 nan 0.000 0.528 15 F N 3.675 123.569 119.950 -0.093 0.000 2.126 15 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 15 F C 2.096 177.785 175.800 -0.185 0.000 1.096 15 F CA 1.673 59.619 58.000 -0.090 0.000 1.255 15 F CB -0.517 38.459 39.000 -0.040 0.000 0.997 15 F HN 0.445 nan 8.300 nan 0.000 0.479 16 R N 0.626 120.204 120.500 -1.537 0.000 2.170 16 R HA -0.177 4.162 4.340 -0.001 0.000 0.242 16 R C 1.611 177.645 176.300 -0.443 0.000 1.145 16 R CA 1.820 57.227 56.100 -1.156 0.000 0.984 16 R CB -0.578 28.849 30.300 -1.455 0.000 0.869 16 R HN 0.395 nan 8.270 nan 0.000 0.455 17 D N 0.055 120.289 120.400 -0.276 0.000 2.224 17 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 17 D C 0.847 177.203 176.300 0.093 0.000 0.965 17 D CA 0.990 54.963 54.000 -0.045 0.000 0.852 17 D CB 0.198 41.017 40.800 0.032 0.000 0.947 17 D HN 0.299 nan 8.370 nan 0.000 0.494 18 L N 0.703 122.006 121.223 0.133 0.000 2.984 18 L HA 0.289 4.629 4.340 -0.001 0.000 0.246 18 L C -0.132 176.974 176.870 0.393 0.000 1.268 18 L CA -0.169 54.860 54.840 0.315 0.000 1.054 18 L CB 0.138 42.346 42.059 0.248 0.000 1.393 18 L HN -0.256 nan 8.230 nan 0.000 0.532 19 L N -0.719 120.615 121.223 0.185 0.000 2.325 19 L HA 0.401 4.740 4.340 -0.001 0.000 0.278 19 L C 0.646 177.201 176.870 -0.526 0.000 1.023 19 L CA -0.743 54.104 54.840 0.013 0.000 0.811 19 L CB 1.084 43.166 42.059 0.038 0.000 1.249 19 L HN 0.122 nan 8.230 nan 0.000 0.431 20 H N 3.911 122.509 119.070 -0.788 0.000 3.038 20 H HA -0.023 4.533 4.556 -0.000 0.000 0.338 20 H C -1.981 173.003 175.328 -0.573 0.000 1.041 20 H CA -0.712 54.710 56.048 -1.044 0.000 1.394 20 H CB 1.448 30.950 29.762 -0.432 0.000 1.357 20 H HN 0.370 nan 8.280 nan 0.000 0.600 21 P HA -0.172 nan 4.420 nan 0.000 0.215 21 P C 1.812 178.969 177.300 -0.238 0.000 1.153 21 P CA 0.917 63.724 63.100 -0.489 0.000 0.853 21 P CB 0.233 31.678 31.700 -0.424 0.000 0.788 22 V N -0.604 119.236 119.914 -0.124 0.000 2.469 22 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 22 V C 2.272 178.446 176.094 0.133 0.000 1.064 22 V CA 1.591 63.967 62.300 0.125 0.000 1.066 22 V CB -0.972 31.047 31.823 0.326 0.000 0.667 22 V HN 0.090 nan 8.190 nan 0.000 0.461 23 I N -0.114 120.570 120.570 0.190 0.000 2.353 23 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 23 I C 2.580 178.809 176.117 0.186 0.000 1.119 23 I CA 1.132 62.555 61.300 0.205 0.000 1.417 23 I CB -0.446 37.553 38.000 -0.001 0.000 1.078 23 I HN 0.280 nan 8.210 nan 0.000 0.421 24 A N 0.686 123.536 122.820 0.050 0.000 1.873 24 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 24 A C 2.378 179.970 177.584 0.013 0.000 1.186 24 A CA 1.686 53.738 52.037 0.024 0.000 0.616 24 A CB -0.488 18.456 19.000 -0.094 0.000 0.823 24 A HN 0.271 nan 8.150 nan 0.000 0.442 25 K N -0.463 119.911 120.400 -0.044 0.000 2.097 25 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 25 K C 0.594 177.116 176.600 -0.129 0.000 1.049 25 K CA 1.428 57.668 56.287 -0.078 0.000 0.933 25 K CB -0.107 32.340 32.500 -0.088 0.000 0.717 25 K HN 0.444 nan 8.250 nan 0.000 0.442 26 N N 0.067 118.630 118.700 -0.229 0.000 2.235 26 N HA -0.061 4.678 4.740 -0.001 0.000 0.209 26 N C -0.677 174.460 175.510 -0.621 0.000 1.122 26 N CA -0.075 52.630 53.050 -0.575 0.000 0.845 26 N CB 0.190 38.078 38.487 -0.997 0.000 1.004 26 N HN 0.149 nan 8.380 nan 0.000 0.499 27 Y N 1.744 121.912 120.300 -0.221 0.000 2.802 27 Y HA 0.069 4.619 4.550 -0.000 0.000 0.333 27 Y C 1.596 177.497 175.900 0.001 0.000 1.244 27 Y CA 1.131 59.255 58.100 0.039 0.000 1.558 27 Y CB 0.025 38.522 38.460 0.062 0.000 1.233 27 Y HN 0.422 nan 8.280 nan 0.000 0.547 28 G N 4.404 113.197 108.800 -0.012 0.000 2.155 28 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 28 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 28 G C 0.101 175.004 174.900 0.005 0.000 0.983 28 G CA 0.328 45.458 45.100 0.049 0.000 0.676 28 G HN 0.580 nan 8.290 nan 0.000 0.528 29 K N -0.595 119.657 120.400 -0.248 0.000 2.827 29 K HA 0.403 4.723 4.320 -0.001 0.000 0.186 29 K C -1.143 175.143 176.600 -0.523 0.000 1.093 29 K CA -0.513 55.602 56.287 -0.288 0.000 0.993 29 K CB 0.789 33.133 32.500 -0.261 0.000 1.199 29 K HN 0.258 nan 8.250 nan 0.000 0.598 30 W N 1.151 122.426 121.300 -0.041 0.000 2.844 30 W HA 0.434 5.093 4.660 -0.001 0.000 0.340 30 W C 1.003 177.507 176.519 -0.025 0.000 1.093 30 W CA -0.812 56.499 57.345 -0.056 0.000 1.212 30 W CB 1.236 30.646 29.460 -0.082 0.000 1.422 30 W HN 0.057 nan 8.180 nan 0.000 0.515 31 K N 0.720 121.238 120.400 0.197 0.000 2.054 31 K HA 0.068 4.388 4.320 -0.001 0.000 0.207 31 K C -0.447 176.311 176.600 0.264 0.000 1.031 31 K CA 0.954 57.362 56.287 0.202 0.000 0.952 31 K CB 0.121 32.769 32.500 0.246 0.000 0.775 31 K HN 0.571 nan 8.250 nan 0.000 0.447 32 Y N -0.549 119.813 120.300 0.102 0.000 2.544 32 Y HA 0.367 4.917 4.550 -0.000 0.000 0.342 32 Y C -0.554 175.374 175.900 0.047 0.000 1.062 32 Y CA -1.507 56.633 58.100 0.065 0.000 1.023 32 Y CB 0.721 39.188 38.460 0.013 0.000 1.308 32 Y HN 0.092 nan 8.280 nan 0.000 0.457 33 H N 1.299 120.386 119.070 0.027 0.000 2.508 33 H HA 0.797 5.352 4.556 -0.001 0.000 0.344 33 H C -1.473 173.862 175.328 0.011 0.000 1.192 33 H CA -0.617 55.373 56.048 -0.096 0.000 1.290 33 H CB 2.338 32.014 29.762 -0.144 0.000 1.571 33 H HN 0.971 nan 8.280 nan 0.000 0.555 34 E N 1.573 121.480 120.200 -0.489 0.000 2.354 34 E HA 0.322 4.672 4.350 -0.001 0.000 0.283 34 E C -1.871 174.566 176.600 -0.271 0.000 0.938 34 E CA -0.687 55.454 56.400 -0.430 0.000 0.777 34 E CB 2.215 31.827 29.700 -0.147 0.000 1.222 34 E HN 0.435 nan 8.360 nan 0.000 0.423 35 V N 5.369 125.153 119.914 -0.218 0.000 2.288 35 V HA 0.120 4.239 4.120 -0.001 0.000 0.266 35 V C 1.146 177.184 176.094 -0.093 0.000 1.048 35 V CA -0.353 61.874 62.300 -0.122 0.000 0.842 35 V CB 0.736 32.518 31.823 -0.069 0.000 1.064 35 V HN 0.743 nan 8.190 nan 0.000 0.472 36 V N 4.333 124.192 119.914 -0.092 0.000 2.237 36 V HA -0.126 3.993 4.120 -0.001 0.000 0.245 36 V C 1.024 177.080 176.094 -0.062 0.000 1.046 36 V CA 2.138 64.404 62.300 -0.058 0.000 1.007 36 V CB -0.498 31.319 31.823 -0.010 0.000 0.638 36 V HN 1.015 nan 8.190 nan 0.000 0.445 37 K N -1.210 119.137 120.400 -0.087 0.000 2.367 37 K HA 0.440 4.760 4.320 -0.001 0.000 0.272 37 K C -3.125 173.330 176.600 -0.242 0.000 1.046 37 K CA -2.031 54.169 56.287 -0.144 0.000 0.895 37 K CB 0.638 33.066 32.500 -0.119 0.000 1.512 37 K HN -0.231 nan 8.250 nan 0.000 0.433 38 P HA -0.058 nan 4.420 nan 0.000 0.242 38 P C 0.402 177.531 177.300 -0.284 0.000 1.116 38 P CA 1.931 64.715 63.100 -0.528 0.000 0.954 38 P CB -0.281 31.157 31.700 -0.436 0.000 0.908 39 G N 1.827 110.490 108.800 -0.229 0.000 2.391 39 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.204 39 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.204 39 G C -0.162 174.603 174.900 -0.226 0.000 1.012 39 G CA -0.294 44.659 45.100 -0.244 0.000 0.651 39 G HN 0.454 nan 8.290 nan 0.000 0.494 40 V N 2.793 122.613 119.914 -0.157 0.000 2.347 40 V HA 0.633 4.753 4.120 -0.001 0.000 0.280 40 V C 0.295 176.330 176.094 -0.097 0.000 1.021 40 V CA -0.589 61.657 62.300 -0.091 0.000 0.847 40 V CB 1.301 33.126 31.823 0.003 0.000 0.990 40 V HN 0.378 nan 8.190 nan 0.000 0.444 41 I N 4.387 124.887 120.570 -0.117 0.000 2.321 41 I HA 0.476 4.645 4.170 -0.001 0.000 0.291 41 I C 0.170 176.152 176.117 -0.224 0.000 0.998 41 I CA -0.461 60.750 61.300 -0.150 0.000 1.227 41 I CB 1.108 39.020 38.000 -0.146 0.000 1.368 41 I HN 0.528 nan 8.210 nan 0.000 0.466 42 K N 6.883 127.085 120.400 -0.331 0.000 2.144 42 K HA 0.554 4.873 4.320 -0.001 0.000 0.270 42 K C -0.702 175.671 176.600 -0.377 0.000 1.005 42 K CA -0.636 55.313 56.287 -0.563 0.000 0.932 42 K CB 0.918 33.047 32.500 -0.619 0.000 1.021 42 K HN 0.631 nan 8.250 nan 0.000 0.462 43 R N 2.831 123.113 120.500 -0.363 0.000 2.569 43 R HA 0.221 4.561 4.340 -0.001 0.000 0.293 43 R C -1.128 175.084 176.300 -0.148 0.000 1.186 43 R CA -0.797 55.145 56.100 -0.263 0.000 0.956 43 R CB 1.758 31.890 30.300 -0.280 0.000 1.196 43 R HN 0.301 nan 8.270 nan 0.000 0.444 44 V N 2.767 122.487 119.914 -0.324 0.000 2.715 44 V HA 0.185 4.305 4.120 -0.001 0.000 0.299 44 V C 1.169 177.270 176.094 0.013 0.000 1.054 44 V CA 0.338 62.503 62.300 -0.224 0.000 1.077 44 V CB 1.295 32.824 31.823 -0.490 0.000 0.972 44 V HN 0.942 nan 8.190 nan 0.000 0.484 45 A N 3.921 126.756 122.820 0.025 0.000 2.791 45 A HA 0.214 4.534 4.320 -0.001 0.000 0.212 45 A C 1.367 178.902 177.584 -0.082 0.000 1.976 45 A CA 0.582 52.558 52.037 -0.102 0.000 0.920 45 A CB -0.158 18.692 19.000 -0.250 0.000 1.800 45 A HN 0.859 nan 8.150 nan 0.000 0.773 46 E N -1.700 118.415 120.200 -0.142 0.000 2.330 46 E HA 0.007 4.357 4.350 -0.001 0.000 0.200 46 E C 2.182 178.757 176.600 -0.042 0.000 0.922 46 E CA 0.906 57.269 56.400 -0.062 0.000 0.935 46 E CB 0.159 29.811 29.700 -0.080 0.000 0.917 46 E HN 0.670 nan 8.360 nan 0.000 0.491 47 S N -0.762 114.895 115.700 -0.073 0.000 2.402 47 S HA 0.038 4.508 4.470 -0.001 0.000 0.229 47 S C 1.576 176.165 174.600 -0.018 0.000 1.021 47 S CA 0.736 58.909 58.200 -0.045 0.000 0.974 47 S CB 0.030 63.194 63.200 -0.060 0.000 0.800 47 S HN 0.358 nan 8.310 nan 0.000 0.484 48 G N 1.166 109.954 108.800 -0.021 0.000 2.215 48 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.198 48 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.198 48 G C -0.876 174.030 174.900 0.010 0.000 1.047 48 G CA -0.190 44.912 45.100 0.004 0.000 0.747 48 G HN 0.480 nan 8.290 nan 0.000 0.495 49 D N 0.357 120.753 120.400 -0.006 0.000 2.277 49 D HA 0.447 5.087 4.640 -0.001 0.000 0.249 49 D C 0.520 176.863 176.300 0.071 0.000 1.134 49 D CA 0.002 54.019 54.000 0.027 0.000 0.863 49 D CB 1.982 42.781 40.800 -0.002 0.000 1.143 49 D HN 0.152 nan 8.370 nan 0.000 0.458 50 V N 4.030 124.010 119.914 0.111 0.000 2.333 50 V HA 0.384 4.504 4.120 -0.001 0.000 0.274 50 V C 0.339 176.574 176.094 0.234 0.000 1.028 50 V CA -0.734 61.647 62.300 0.134 0.000 0.851 50 V CB 1.075 33.001 31.823 0.172 0.000 1.000 50 V HN 0.380 nan 8.190 nan 0.000 0.456 51 I N 4.257 124.931 120.570 0.174 0.000 2.693 51 I HA 0.607 4.776 4.170 -0.001 0.000 0.303 51 I C -1.426 174.756 176.117 0.109 0.000 1.025 51 I CA -0.574 60.866 61.300 0.233 0.000 1.086 51 I CB 2.345 40.447 38.000 0.170 0.000 1.268 51 I HN 0.519 nan 8.210 nan 0.000 0.440 52 Y N 5.231 125.562 120.300 0.052 0.000 2.363 52 Y HA 0.471 5.021 4.550 -0.001 0.000 0.325 52 Y C -0.593 175.349 175.900 0.070 0.000 0.984 52 Y CA -0.840 57.280 58.100 0.034 0.000 1.248 52 Y CB 1.673 40.153 38.460 0.032 0.000 1.116 52 Y HN 0.108 nan 8.280 nan 0.000 0.470 53 V N 5.048 125.028 119.914 0.109 0.000 2.408 53 V HA 0.305 4.425 4.120 -0.001 0.000 0.267 53 V C -0.175 175.918 176.094 -0.002 0.000 1.047 53 V CA -0.698 61.655 62.300 0.087 0.000 0.937 53 V CB 0.870 32.720 31.823 0.045 0.000 0.999 53 V HN 0.458 nan 8.190 nan 0.000 0.472 54 V N 6.087 126.000 119.914 -0.002 0.000 2.313 54 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 54 V C 0.335 176.282 176.094 -0.245 0.000 1.017 54 V CA -0.677 61.561 62.300 -0.103 0.000 0.823 54 V CB 1.099 32.924 31.823 0.003 0.000 1.010 54 V HN 0.833 nan 8.190 nan 0.000 0.443 55 R N 3.530 123.788 120.500 -0.403 0.000 2.490 55 R HA 0.666 5.005 4.340 -0.001 0.000 0.278 55 R C -1.484 174.450 176.300 -0.610 0.000 1.069 55 R CA -0.141 55.763 56.100 -0.327 0.000 1.080 55 R CB 0.790 30.965 30.300 -0.209 0.000 1.030 55 R HN 0.558 nan 8.270 nan 0.000 0.491 56 F N 0.464 120.504 119.950 0.149 0.000 2.588 56 F HA 0.296 4.823 4.527 -0.000 0.000 0.318 56 F C 0.570 176.459 175.800 0.149 0.000 1.155 56 F CA -0.869 57.261 58.000 0.216 0.000 0.967 56 F CB 1.993 41.145 39.000 0.254 0.000 1.236 56 F HN 0.624 nan 8.300 nan 0.000 0.455 57 G N 1.196 110.186 108.800 0.316 0.000 2.398 57 G HA2 0.460 4.420 3.960 -0.001 0.000 0.246 57 G HA3 0.460 4.420 3.960 -0.001 0.000 0.246 57 G C -0.263 174.409 174.900 -0.379 0.000 1.289 57 G CA -0.071 44.993 45.100 -0.059 0.000 0.869 57 G HN 0.690 nan 8.290 nan 0.000 0.543 58 T N 0.033 114.342 114.554 -0.410 0.000 2.908 58 T HA 0.637 4.987 4.350 -0.001 0.000 0.290 58 T C -1.991 172.548 174.700 -0.269 0.000 1.034 58 T CA -1.842 59.826 62.100 -0.720 0.000 1.010 58 T CB 2.797 71.377 68.868 -0.480 0.000 1.068 58 T HN 0.232 nan 8.240 nan 0.000 0.481 59 P HA 0.163 nan 4.420 nan 0.000 0.258 59 P C 0.941 178.301 177.300 0.099 0.000 1.403 59 P CA -0.121 62.993 63.100 0.025 0.000 0.826 59 P CB -0.184 31.561 31.700 0.077 0.000 1.414 60 R N -1.928 118.603 120.500 0.052 0.000 1.227 60 R HA -0.251 4.089 4.340 -0.001 0.000 0.022 60 R C 0.389 176.708 176.300 0.033 0.000 0.961 60 R CA 1.632 57.747 56.100 0.025 0.000 1.953 60 R CB -1.894 28.351 30.300 -0.092 0.000 0.169 60 R HN 0.287 nan 8.270 nan 0.000 0.722 61 L N 2.867 124.127 121.223 0.061 0.000 2.490 61 L HA 0.409 4.749 4.340 -0.001 0.000 0.274 61 L C -0.563 176.372 176.870 0.107 0.000 1.201 61 L CA 1.016 55.896 54.840 0.066 0.000 0.869 61 L CB 0.482 42.592 42.059 0.085 0.000 1.123 61 L HN 0.327 nan 8.230 nan 0.000 0.484 62 L N 3.849 125.134 121.223 0.103 0.000 2.472 62 L HA 0.374 4.714 4.340 -0.001 0.000 0.260 62 L C -0.079 176.867 176.870 0.127 0.000 0.963 62 L CA -0.623 54.311 54.840 0.156 0.000 0.829 62 L CB 2.046 44.223 42.059 0.198 0.000 1.348 62 L HN 0.710 nan 8.230 nan 0.000 0.408 63 S N 1.280 117.075 115.700 0.158 0.000 2.576 63 S HA 0.269 4.739 4.470 -0.001 0.000 0.276 63 S C 1.384 176.048 174.600 0.106 0.000 1.339 63 S CA -0.552 57.744 58.200 0.160 0.000 1.039 63 S CB 0.571 63.915 63.200 0.239 0.000 0.902 63 S HN 0.556 nan 8.310 nan 0.000 0.516 64 I N 1.573 122.142 120.570 -0.002 0.000 2.530 64 I HA -0.110 4.059 4.170 -0.001 0.000 0.257 64 I C 0.971 176.951 176.117 -0.229 0.000 1.179 64 I CA 1.444 62.644 61.300 -0.167 0.000 1.440 64 I CB -0.648 37.153 38.000 -0.332 0.000 1.087 64 I HN 0.653 nan 8.210 nan 0.000 0.440 65 Y N 1.600 121.935 120.300 0.058 0.000 2.523 65 Y HA 0.051 4.601 4.550 -0.001 0.000 0.279 65 Y C 2.585 178.514 175.900 0.048 0.000 1.139 65 Y CA 0.810 58.938 58.100 0.046 0.000 1.296 65 Y CB -0.428 38.051 38.460 0.032 0.000 1.045 65 Y HN 0.109 nan 8.280 nan 0.000 0.538 66 T N -1.209 113.459 114.554 0.191 0.000 3.014 66 T HA -0.060 4.290 4.350 -0.001 0.000 0.263 66 T C 1.937 176.741 174.700 0.173 0.000 1.078 66 T CA 1.056 63.249 62.100 0.155 0.000 1.135 66 T CB -0.315 68.682 68.868 0.216 0.000 0.895 66 T HN 0.121 nan 8.240 nan 0.000 0.480 67 V N 1.387 121.395 119.914 0.157 0.000 2.649 67 V HA -0.016 4.104 4.120 -0.001 0.000 0.248 67 V C 2.648 178.817 176.094 0.126 0.000 1.054 67 V CA 0.922 63.327 62.300 0.175 0.000 1.073 67 V CB -0.481 31.412 31.823 0.117 0.000 0.699 67 V HN 0.287 nan 8.190 nan 0.000 0.463 68 R N 0.599 121.143 120.500 0.074 0.000 2.070 68 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 68 R C 2.260 178.610 176.300 0.083 0.000 1.138 68 R CA 1.755 57.894 56.100 0.066 0.000 0.936 68 R CB -0.530 29.810 30.300 0.066 0.000 0.839 68 R HN 0.594 nan 8.270 nan 0.000 0.429 69 E N 0.679 120.928 120.200 0.081 0.000 2.058 69 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 69 E C 2.231 178.862 176.600 0.052 0.000 0.997 69 E CA 1.144 57.571 56.400 0.045 0.000 0.801 69 E CB -0.167 29.533 29.700 0.000 0.000 0.746 69 E HN 0.210 nan 8.360 nan 0.000 0.450 70 L N 0.289 121.570 121.223 0.096 0.000 2.012 70 L HA -0.288 4.052 4.340 -0.001 0.000 0.210 70 L C 2.744 179.741 176.870 0.211 0.000 1.073 70 L CA 0.962 55.911 54.840 0.181 0.000 0.748 70 L CB -0.509 41.714 42.059 0.273 0.000 0.891 70 L HN 0.355 nan 8.230 nan 0.000 0.431 71 C N 0.018 119.419 119.300 0.169 0.000 2.398 71 C HA -0.219 4.241 4.460 -0.001 0.000 0.276 71 C C 2.501 177.563 174.990 0.119 0.000 1.222 71 C CA 1.024 60.128 59.018 0.142 0.000 1.746 71 C CB -0.853 26.950 27.740 0.105 0.000 2.039 71 C HN 0.570 nan 8.230 nan 0.000 0.470 72 D N 0.481 120.934 120.400 0.088 0.000 2.144 72 D HA -0.075 4.565 4.640 -0.001 0.000 0.199 72 D C 1.913 178.252 176.300 0.065 0.000 0.984 72 D CA 1.180 55.216 54.000 0.061 0.000 0.834 72 D CB -0.373 40.452 40.800 0.041 0.000 0.955 72 D HN 0.511 nan 8.370 nan 0.000 0.465 73 I N 1.268 121.880 120.570 0.069 0.000 2.226 73 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 73 I C 2.577 178.784 176.117 0.149 0.000 1.100 73 I CA 0.938 62.272 61.300 0.057 0.000 1.374 73 I CB -0.307 37.632 38.000 -0.101 0.000 1.057 73 I HN -0.089 nan 8.210 nan 0.000 0.413 74 A N 0.650 123.621 122.820 0.252 0.000 1.877 74 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 74 A C 1.938 179.663 177.584 0.234 0.000 1.186 74 A CA 1.961 54.217 52.037 0.365 0.000 0.620 74 A CB -0.681 18.546 19.000 0.379 0.000 0.822 74 A HN 0.318 nan 8.150 nan 0.000 0.443 75 D N -0.295 120.192 120.400 0.144 0.000 2.322 75 D HA -0.138 4.501 4.640 -0.001 0.000 0.210 75 D C 1.819 178.149 176.300 0.051 0.000 0.983 75 D CA 1.231 55.283 54.000 0.086 0.000 0.902 75 D CB -0.035 40.793 40.800 0.047 0.000 0.905 75 D HN 0.585 nan 8.370 nan 0.000 0.483 76 K N -0.805 119.607 120.400 0.020 0.000 2.065 76 K HA -0.010 4.310 4.320 -0.001 0.000 0.211 76 K C 2.024 178.555 176.600 -0.114 0.000 1.025 76 K CA 0.517 56.713 56.287 -0.152 0.000 0.948 76 K CB -0.277 31.992 32.500 -0.385 0.000 0.798 76 K HN 0.132 nan 8.250 nan 0.000 0.450 77 Y N 1.041 121.374 120.300 0.056 0.000 2.475 77 Y HA -0.020 4.529 4.550 -0.000 0.000 0.289 77 Y C 1.449 177.440 175.900 0.151 0.000 1.121 77 Y CA 0.525 58.661 58.100 0.061 0.000 1.257 77 Y CB 0.411 38.861 38.460 -0.018 0.000 1.026 77 Y HN 0.082 nan 8.280 nan 0.000 0.555 78 S N -1.492 114.432 115.700 0.374 0.000 2.668 78 S HA 0.240 4.709 4.470 -0.001 0.000 0.244 78 S C -0.420 174.519 174.600 0.566 0.000 1.140 78 S CA -0.447 58.024 58.200 0.452 0.000 1.134 78 S CB -0.505 62.989 63.200 0.489 0.000 0.954 78 S HN 0.364 nan 8.310 nan 0.000 0.490 79 D N 1.160 121.831 120.400 0.451 0.000 3.027 79 D HA -0.170 4.469 4.640 -0.001 0.000 0.224 79 D C 1.090 177.617 176.300 0.377 0.000 1.193 79 D CA 1.880 56.136 54.000 0.427 0.000 0.858 79 D CB -1.466 39.618 40.800 0.473 0.000 1.104 79 D HN 1.219 nan 8.370 nan 0.000 0.406 80 G N -2.160 106.809 108.800 0.283 0.000 2.130 80 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 80 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 80 G C -0.177 174.668 174.900 -0.091 0.000 0.999 80 G CA -0.018 45.114 45.100 0.053 0.000 0.686 80 G HN 0.447 nan 8.290 nan 0.000 0.515 81 Y N -0.705 119.779 120.300 0.306 0.000 2.562 81 Y HA 0.830 5.380 4.550 -0.001 0.000 0.343 81 Y C 0.540 176.599 175.900 0.265 0.000 1.025 81 Y CA -0.532 57.779 58.100 0.353 0.000 1.082 81 Y CB 2.084 40.846 38.460 0.502 0.000 1.264 81 Y HN 0.715 nan 8.280 nan 0.000 0.478 82 L N 0.395 121.837 121.223 0.365 0.000 2.921 82 L HA 0.763 5.103 4.340 -0.001 0.000 0.261 82 L C -1.736 175.154 176.870 0.034 0.000 0.984 82 L CA -1.205 53.524 54.840 -0.185 0.000 0.951 82 L CB 2.489 44.187 42.059 -0.601 0.000 1.495 82 L HN 0.795 nan 8.230 nan 0.000 0.414 83 R N 0.106 120.476 120.500 -0.216 0.000 2.817 83 R HA 0.643 4.983 4.340 -0.001 0.000 0.268 83 R C -1.827 174.398 176.300 -0.125 0.000 1.027 83 R CA -0.898 55.248 56.100 0.078 0.000 0.928 83 R CB 1.604 32.055 30.300 0.251 0.000 1.228 83 R HN 0.723 nan 8.270 nan 0.000 0.469 84 W N 0.814 122.110 121.300 -0.007 0.000 2.578 84 W HA 0.370 5.029 4.660 -0.000 0.000 0.364 84 W C 0.016 176.541 176.519 0.011 0.000 1.144 84 W CA -0.566 56.774 57.345 -0.009 0.000 1.242 84 W CB 2.354 31.812 29.460 -0.004 0.000 1.382 84 W HN 0.761 nan 8.180 nan 0.000 0.625 85 T N -2.423 112.267 114.554 0.227 0.000 2.937 85 T HA 0.198 4.548 4.350 -0.001 0.000 0.283 85 T C 1.118 175.902 174.700 0.140 0.000 1.012 85 T CA -0.175 62.011 62.100 0.144 0.000 0.997 85 T CB 1.402 70.335 68.868 0.108 0.000 1.136 85 T HN 0.354 nan 8.240 nan 0.000 0.551 86 S N 0.114 115.875 115.700 0.101 0.000 2.419 86 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 86 S C 1.529 176.170 174.600 0.068 0.000 1.016 86 S CA 0.282 58.526 58.200 0.072 0.000 0.974 86 S CB -0.518 62.713 63.200 0.051 0.000 0.786 86 S HN 0.727 nan 8.310 nan 0.000 0.492 87 R N 1.452 122.008 120.500 0.094 0.000 2.480 87 R HA 0.272 4.612 4.340 -0.001 0.000 0.277 87 R C -0.392 175.977 176.300 0.114 0.000 1.008 87 R CA -0.027 56.127 56.100 0.090 0.000 1.090 87 R CB -0.208 30.154 30.300 0.102 0.000 1.234 87 R HN 0.351 nan 8.270 nan 0.000 0.549 88 N N 0.918 119.699 118.700 0.135 0.000 2.815 88 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 88 N C -1.266 174.381 175.510 0.228 0.000 1.114 88 N CA 0.676 53.836 53.050 0.183 0.000 0.717 88 N CB -1.315 37.216 38.487 0.074 0.000 1.074 88 N HN 0.293 nan 8.380 nan 0.000 0.555 89 N N 0.513 119.327 118.700 0.189 0.000 2.456 89 N HA 0.344 5.084 4.740 -0.001 0.000 0.288 89 N C -0.016 175.445 175.510 -0.081 0.000 1.059 89 N CA -0.387 52.727 53.050 0.108 0.000 0.946 89 N CB 2.132 40.706 38.487 0.144 0.000 1.150 89 N HN 0.059 nan 8.380 nan 0.000 0.479 90 V N 1.323 121.084 119.914 -0.255 0.000 2.530 90 V HA 0.178 4.298 4.120 -0.001 0.000 0.282 90 V C 0.193 176.079 176.094 -0.347 0.000 1.048 90 V CA 0.023 61.914 62.300 -0.682 0.000 0.997 90 V CB 0.364 31.766 31.823 -0.701 0.000 0.987 90 V HN 0.584 nan 8.190 nan 0.000 0.477 91 E N 4.835 124.683 120.200 -0.588 0.000 2.281 91 E HA 0.617 4.967 4.350 -0.001 0.000 0.262 91 E C -1.705 174.338 176.600 -0.928 0.000 0.933 91 E CA -0.496 55.625 56.400 -0.465 0.000 0.809 91 E CB 2.466 31.966 29.700 -0.332 0.000 1.242 91 E HN 0.643 nan 8.360 nan 0.000 0.418 92 F N 0.469 120.081 119.950 -0.564 0.000 2.619 92 F HA 0.388 4.914 4.527 -0.001 0.000 0.308 92 F C -1.005 174.470 175.800 -0.541 0.000 1.097 92 F CA -0.783 56.873 58.000 -0.573 0.000 0.953 92 F CB 1.290 40.221 39.000 -0.115 0.000 1.287 92 F HN 0.327 nan 8.300 nan 0.000 0.446 93 F N 2.771 122.862 119.950 0.236 0.000 2.449 93 F HA 0.442 4.969 4.527 -0.001 0.000 0.344 93 F C -0.416 175.393 175.800 0.016 0.000 1.180 93 F CA -1.146 56.871 58.000 0.028 0.000 1.209 93 F CB 0.430 39.312 39.000 -0.195 0.000 1.440 93 F HN -0.056 nan 8.300 nan 0.000 0.526 94 V N 1.155 121.207 119.914 0.230 0.000 2.488 94 V HA 0.174 4.293 4.120 -0.001 0.000 0.277 94 V C 1.147 177.311 176.094 0.117 0.000 1.046 94 V CA 0.077 62.473 62.300 0.161 0.000 0.986 94 V CB 1.058 32.930 31.823 0.081 0.000 0.989 94 V HN 0.779 nan 8.190 nan 0.000 0.475 95 T N -0.339 114.285 114.554 0.115 0.000 3.051 95 T HA 0.074 4.424 4.350 -0.001 0.000 0.255 95 T C 0.365 175.081 174.700 0.027 0.000 1.085 95 T CA 0.090 62.266 62.100 0.127 0.000 1.109 95 T CB -0.042 68.939 68.868 0.189 0.000 0.921 95 T HN 0.569 nan 8.240 nan 0.000 0.488 96 D N 1.568 121.952 120.400 -0.027 0.000 2.232 96 D HA 0.300 4.940 4.640 -0.001 0.000 0.242 96 D C 1.054 177.203 176.300 -0.252 0.000 1.093 96 D CA -0.430 53.524 54.000 -0.077 0.000 0.845 96 D CB 1.681 42.475 40.800 -0.009 0.000 1.124 96 D HN 0.457 nan 8.370 nan 0.000 0.467 97 E N 1.468 121.472 120.200 -0.327 0.000 2.216 97 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 97 E C 1.368 177.835 176.600 -0.223 0.000 0.988 97 E CA 0.762 56.863 56.400 -0.499 0.000 0.834 97 E CB 0.061 29.566 29.700 -0.324 0.000 0.772 97 E HN 0.230 nan 8.360 nan 0.000 0.479 98 S N -0.477 115.156 115.700 -0.110 0.000 2.603 98 S HA 0.013 4.482 4.470 -0.001 0.000 0.229 98 S C 1.152 175.738 174.600 -0.024 0.000 0.972 98 S CA 0.417 58.587 58.200 -0.049 0.000 0.935 98 S CB -0.106 63.082 63.200 -0.021 0.000 0.769 98 S HN 0.299 nan 8.310 nan 0.000 0.536 99 K N 0.019 120.402 120.400 -0.029 0.000 2.374 99 K HA 0.320 4.640 4.320 -0.001 0.000 0.202 99 K C 1.153 177.764 176.600 0.019 0.000 1.040 99 K CA -0.062 56.270 56.287 0.076 0.000 1.085 99 K CB 0.218 32.814 32.500 0.159 0.000 0.873 99 K HN 0.370 nan 8.250 nan 0.000 0.539 100 I N 1.617 122.135 120.570 -0.086 0.000 2.058 100 I HA -0.315 3.855 4.170 -0.001 0.000 0.235 100 I C 1.480 177.524 176.117 -0.123 0.000 1.053 100 I CA 1.735 62.965 61.300 -0.117 0.000 1.313 100 I CB -0.293 37.649 38.000 -0.098 0.000 1.039 100 I HN 0.068 nan 8.210 nan 0.000 0.396 101 D N 0.771 121.128 120.400 -0.073 0.000 2.133 101 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 101 D C 1.679 177.931 176.300 -0.081 0.000 0.997 101 D CA 1.602 55.569 54.000 -0.056 0.000 0.840 101 D CB -0.259 40.523 40.800 -0.030 0.000 0.947 101 D HN 0.354 nan 8.370 nan 0.000 0.452 102 D N -0.160 120.194 120.400 -0.078 0.000 2.127 102 D HA -0.187 4.452 4.640 -0.001 0.000 0.190 102 D C 1.885 178.023 176.300 -0.270 0.000 1.000 102 D CA 0.656 54.612 54.000 -0.074 0.000 0.839 102 D CB -0.372 40.481 40.800 0.088 0.000 0.955 102 D HN 0.075 nan 8.370 nan 0.000 0.446 103 L N 0.717 121.524 121.223 -0.693 0.000 2.064 103 L HA -0.239 4.101 4.340 -0.001 0.000 0.216 103 L C 1.955 178.543 176.870 -0.470 0.000 1.077 103 L CA 1.615 55.839 54.840 -1.027 0.000 0.766 103 L CB -0.469 40.910 42.059 -1.132 0.000 0.890 103 L HN 0.170 nan 8.230 nan 0.000 0.435 104 I N -0.405 120.052 120.570 -0.188 0.000 2.118 104 I HA -0.361 3.809 4.170 -0.001 0.000 0.241 104 I C 2.203 178.279 176.117 -0.067 0.000 1.070 104 I CA 1.656 62.975 61.300 0.032 0.000 1.327 104 I CB -0.811 37.251 38.000 0.103 0.000 1.034 104 I HN 0.384 nan 8.210 nan 0.000 0.405 105 N N 0.737 119.388 118.700 -0.082 0.000 2.084 105 N HA -0.233 4.507 4.740 -0.001 0.000 0.190 105 N C 1.800 177.239 175.510 -0.118 0.000 1.030 105 N CA 1.476 54.485 53.050 -0.069 0.000 0.849 105 N CB -0.514 37.948 38.487 -0.042 0.000 1.012 105 N HN 0.379 nan 8.380 nan 0.000 0.423 106 E N 0.755 120.861 120.200 -0.156 0.000 2.114 106 E HA -0.155 4.195 4.350 -0.001 0.000 0.199 106 E C 1.719 178.181 176.600 -0.230 0.000 1.008 106 E CA 1.299 57.606 56.400 -0.155 0.000 0.810 106 E CB -0.064 29.564 29.700 -0.121 0.000 0.739 106 E HN 0.129 nan 8.360 nan 0.000 0.456 107 V N 0.334 120.030 119.914 -0.363 0.000 2.307 107 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 107 V C 2.476 178.395 176.094 -0.292 0.000 1.045 107 V CA 1.933 63.962 62.300 -0.452 0.000 1.024 107 V CB -0.831 30.490 31.823 -0.836 0.000 0.651 107 V HN 0.300 nan 8.190 nan 0.000 0.449 108 Q N 0.816 120.513 119.800 -0.172 0.000 2.135 108 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 108 Q C 2.034 177.988 176.000 -0.076 0.000 0.981 108 Q CA 2.203 57.970 55.803 -0.061 0.000 0.856 108 Q CB -0.281 28.457 28.738 -0.001 0.000 0.902 108 Q HN 0.757 nan 8.270 nan 0.000 0.425 109 E N -0.991 119.151 120.200 -0.096 0.000 2.122 109 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 109 E C 2.184 178.725 176.600 -0.098 0.000 0.977 109 E CA 0.486 56.840 56.400 -0.077 0.000 0.820 109 E CB 0.045 29.707 29.700 -0.062 0.000 0.770 109 E HN 0.255 nan 8.360 nan 0.000 0.462 110 R N 0.494 120.909 120.500 -0.142 0.000 2.046 110 R HA -0.043 4.297 4.340 -0.001 0.000 0.223 110 R C 2.544 178.733 176.300 -0.186 0.000 1.179 110 R CA 1.471 57.485 56.100 -0.143 0.000 0.952 110 R CB -0.172 30.039 30.300 -0.149 0.000 0.843 110 R HN 0.135 nan 8.270 nan 0.000 0.439 111 V N -3.086 116.631 119.914 -0.328 0.000 3.471 111 V HA 0.387 4.506 4.120 -0.001 0.000 0.258 111 V C 0.875 176.691 176.094 -0.462 0.000 1.192 111 V CA 0.426 62.443 62.300 -0.473 0.000 1.116 111 V CB 0.077 31.402 31.823 -0.831 0.000 0.792 111 V HN 0.561 nan 8.190 nan 0.000 0.459 112 G N 0.948 109.540 108.800 -0.346 0.000 2.368 112 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.290 112 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.290 112 G C -0.626 174.352 174.900 0.130 0.000 1.098 112 G CA 0.077 45.118 45.100 -0.099 0.000 1.073 112 G HN 0.406 nan 8.290 nan 0.000 0.511 113 F N 0.908 120.869 119.950 0.019 0.000 2.443 113 F HA 0.583 5.110 4.527 -0.001 0.000 0.335 113 F C -1.005 174.903 175.800 0.180 0.000 1.104 113 F CA -3.425 54.624 58.000 0.082 0.000 1.013 113 F CB 1.508 40.555 39.000 0.078 0.000 1.136 113 F HN 0.045 nan 8.300 nan 0.000 0.470 114 P HA 0.102 nan 4.420 nan 0.000 0.274 114 P C -0.734 176.894 177.300 0.547 0.000 1.256 114 P CA -0.342 62.993 63.100 0.393 0.000 0.795 114 P CB 1.332 33.188 31.700 0.260 0.000 1.038 115 C N 0.805 120.331 119.300 0.375 0.000 2.264 115 C HA 0.847 5.306 4.460 -0.001 0.000 0.324 115 C C 0.491 175.517 174.990 0.059 0.000 1.267 115 C CA 0.952 60.036 59.018 0.109 0.000 1.618 115 C CB -0.926 26.813 27.740 -0.001 0.000 2.278 115 C HN 0.866 nan 8.230 nan 0.000 0.499 116 G N 2.674 111.472 108.800 -0.003 0.000 2.360 116 G HA2 0.523 4.482 3.960 -0.001 0.000 0.276 116 G HA3 0.523 4.482 3.960 -0.001 0.000 0.276 116 G C 0.264 174.813 174.900 -0.585 0.000 1.256 116 G CA 0.331 45.274 45.100 -0.262 0.000 0.890 116 G HN 2.020 nan 8.290 nan 0.000 0.486 117 G N -1.684 106.493 108.800 -1.038 0.000 2.159 117 G HA2 0.205 4.165 3.960 -0.001 0.000 0.227 117 G HA3 0.205 4.165 3.960 -0.001 0.000 0.227 117 G C 0.698 175.534 174.900 -0.106 0.000 0.986 117 G CA 1.430 46.037 45.100 -0.822 0.000 0.651 117 G HN 2.259 nan 8.290 nan 0.000 0.523 118 T N -2.349 112.187 114.554 -0.030 0.000 2.864 118 T HA 0.802 5.152 4.350 -0.001 0.000 0.276 118 T C -0.268 174.540 174.700 0.181 0.000 1.006 118 T CA -0.016 62.081 62.100 -0.004 0.000 0.970 118 T CB 2.017 70.807 68.868 -0.131 0.000 1.420 118 T HN 1.892 nan 8.240 nan 0.000 0.601 119 W N 0.070 121.170 121.300 -0.333 0.000 3.955 119 W HA 0.457 5.117 4.660 -0.001 0.000 0.268 119 W C -2.447 173.834 176.519 -0.396 0.000 1.249 119 W CA -0.827 56.128 57.345 -0.649 0.000 1.211 119 W CB 0.020 29.358 29.460 -0.204 0.000 1.236 119 W HN 0.894 nan 8.180 nan 0.000 0.568 120 D N 2.318 122.487 120.400 -0.384 0.000 2.549 120 D HA 0.444 5.084 4.640 -0.001 0.000 0.251 120 D C 0.745 176.878 176.300 -0.277 0.000 1.153 120 D CA -0.114 53.757 54.000 -0.216 0.000 0.861 120 D CB 1.603 42.335 40.800 -0.114 0.000 1.207 120 D HN 0.787 nan 8.370 nan 0.000 0.543 121 A N 2.888 125.698 122.820 -0.016 0.000 2.024 121 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 121 A C 1.931 179.621 177.584 0.176 0.000 1.164 121 A CA 1.682 53.839 52.037 0.199 0.000 0.643 121 A CB -0.529 18.655 19.000 0.307 0.000 0.806 121 A HN 0.497 nan 8.150 nan 0.000 0.451 122 V N 0.433 120.392 119.914 0.075 0.000 2.220 122 V HA -0.294 3.825 4.120 -0.001 0.000 0.242 122 V C 2.482 178.595 176.094 0.032 0.000 1.041 122 V CA 2.143 64.470 62.300 0.045 0.000 0.990 122 V CB -0.848 30.969 31.823 -0.010 0.000 0.634 122 V HN 0.426 nan 8.190 nan 0.000 0.452 123 K N 0.400 120.785 120.400 -0.026 0.000 2.103 123 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 123 K C 1.446 178.002 176.600 -0.073 0.000 1.048 123 K CA 1.273 57.535 56.287 -0.042 0.000 0.930 123 K CB -0.874 31.592 32.500 -0.057 0.000 0.716 123 K HN 0.922 nan 8.250 nan 0.000 0.444 124 G N 2.076 110.780 108.800 -0.160 0.000 2.325 124 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.248 124 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.248 124 G C -0.784 173.878 174.900 -0.396 0.000 1.108 124 G CA -0.081 44.811 45.100 -0.345 0.000 0.881 124 G HN 0.336 nan 8.290 nan 0.000 0.494 125 E N 0.061 119.997 120.200 -0.441 0.000 2.331 125 E HA 0.468 4.818 4.350 -0.001 0.000 0.243 125 E C -0.404 175.968 176.600 -0.379 0.000 0.925 125 E CA -0.676 55.573 56.400 -0.252 0.000 0.760 125 E CB 0.969 30.623 29.700 -0.077 0.000 1.254 125 E HN 0.448 nan 8.360 nan 0.000 0.419 126 Y N 0.815 121.080 120.300 -0.059 0.000 2.374 126 Y HA 0.690 5.240 4.550 -0.001 0.000 0.322 126 Y C 1.153 177.048 175.900 -0.008 0.000 1.275 126 Y CA -0.366 57.706 58.100 -0.046 0.000 1.307 126 Y CB 1.542 39.986 38.460 -0.025 0.000 1.282 126 Y HN 0.457 nan 8.280 nan 0.000 0.509 127 G N 0.300 109.210 108.800 0.182 0.000 2.677 127 G HA2 0.487 4.447 3.960 -0.001 0.000 0.291 127 G HA3 0.487 4.447 3.960 -0.001 0.000 0.291 127 G C -2.195 172.778 174.900 0.121 0.000 1.435 127 G CA -1.068 44.145 45.100 0.189 0.000 0.826 127 G HN 0.468 nan 8.290 nan 0.000 0.491 128 L N 1.400 122.702 121.223 0.132 0.000 2.462 128 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 128 L C 1.187 178.081 176.870 0.039 0.000 1.166 128 L CA 0.407 55.301 54.840 0.090 0.000 0.880 128 L CB 1.273 43.427 42.059 0.160 0.000 1.142 128 L HN 0.541 nan 8.230 nan 0.000 0.473 129 S N 3.388 119.113 115.700 0.042 0.000 2.694 129 S HA 0.283 4.753 4.470 -0.001 0.000 0.278 129 S C 0.225 175.003 174.600 0.297 0.000 1.152 129 S CA -0.800 57.470 58.200 0.116 0.000 1.010 129 S CB 0.738 63.991 63.200 0.089 0.000 1.104 129 S HN 0.744 nan 8.310 nan 0.000 0.547 130 N N 0.652 119.580 118.700 0.381 0.000 2.340 130 N HA 0.068 4.808 4.740 -0.001 0.000 0.236 130 N C -0.696 174.905 175.510 0.151 0.000 1.296 130 N CA 0.400 53.620 53.050 0.284 0.000 0.896 130 N CB 0.101 38.735 38.487 0.244 0.000 1.127 130 N HN 0.557 nan 8.380 nan 0.000 0.442 131 I N 2.145 122.793 120.570 0.130 0.000 2.315 131 I HA 0.043 4.212 4.170 -0.001 0.000 0.291 131 I C 0.218 176.423 176.117 0.147 0.000 1.006 131 I CA -0.909 60.450 61.300 0.097 0.000 1.265 131 I CB 1.328 39.359 38.000 0.052 0.000 1.387 131 I HN 0.267 nan 8.210 nan 0.000 0.475 132 V N 6.189 126.141 119.914 0.063 0.000 2.446 132 V HA 0.255 4.374 4.120 -0.001 0.000 0.276 132 V C 0.034 176.160 176.094 0.053 0.000 1.030 132 V CA 0.210 62.522 62.300 0.020 0.000 1.033 132 V CB -0.245 31.570 31.823 -0.014 0.000 0.993 132 V HN 0.843 nan 8.190 nan 0.000 0.477 133 H N 2.918 121.962 119.070 -0.043 0.000 2.959 133 H HA 0.914 5.470 4.556 -0.001 0.000 0.296 133 H C -0.493 174.806 175.328 -0.047 0.000 1.421 133 H CA -0.125 55.886 56.048 -0.062 0.000 1.206 133 H CB 1.909 31.617 29.762 -0.089 0.000 1.891 133 H HN 0.768 nan 8.280 nan 0.000 0.573 134 T N -3.057 111.521 114.554 0.040 0.000 2.769 134 T HA 0.137 4.487 4.350 -0.001 0.000 0.306 134 T C 0.824 175.566 174.700 0.069 0.000 1.400 134 T CA -0.757 61.337 62.100 -0.009 0.000 1.007 134 T CB 1.989 70.853 68.868 -0.007 0.000 1.392 134 T HN 0.632 nan 8.240 nan 0.000 0.500 135 Q N 0.488 120.322 119.800 0.057 0.000 2.207 135 Q HA -0.105 4.235 4.340 -0.001 0.000 0.215 135 Q C 1.622 177.692 176.000 0.117 0.000 1.006 135 Q CA 2.051 57.916 55.803 0.104 0.000 0.903 135 Q CB -1.258 27.564 28.738 0.140 0.000 0.947 135 Q HN 1.250 nan 8.270 nan 0.000 0.414 136 G N 0.194 109.037 108.800 0.071 0.000 2.581 136 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.291 136 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.291 136 G C 0.075 175.070 174.900 0.160 0.000 1.277 136 G CA 0.242 45.351 45.100 0.014 0.000 0.959 136 G HN 0.430 nan 8.290 nan 0.000 0.554 137 W N 0.332 121.645 121.300 0.022 0.000 2.480 137 W HA 0.051 4.710 4.660 -0.000 0.000 0.257 137 W C 2.593 179.148 176.519 0.059 0.000 1.235 137 W CA 0.975 58.336 57.345 0.027 0.000 1.218 137 W CB -1.059 28.422 29.460 0.035 0.000 1.131 137 W HN 0.413 nan 8.180 nan 0.000 0.606 138 I N -1.598 119.147 120.570 0.291 0.000 2.353 138 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 138 I C 2.261 178.537 176.117 0.264 0.000 1.119 138 I CA 1.597 63.040 61.300 0.238 0.000 1.417 138 I CB -0.338 37.779 38.000 0.195 0.000 1.078 138 I HN 0.057 nan 8.210 nan 0.000 0.421 139 H N -1.955 117.201 119.070 0.143 0.000 3.770 139 H HA 0.230 4.786 4.556 -0.001 0.000 0.264 139 H C -0.490 174.937 175.328 0.165 0.000 1.164 139 H CA -0.243 55.884 56.048 0.131 0.000 1.158 139 H CB 0.731 30.554 29.762 0.101 0.000 1.653 139 H HN 0.187 nan 8.280 nan 0.000 0.795 140 C N 3.160 122.588 119.300 0.213 0.000 2.341 140 C HA 0.236 4.696 4.460 -0.001 0.000 0.338 140 C C 1.830 176.942 174.990 0.203 0.000 1.257 140 C CA -0.420 58.717 59.018 0.199 0.000 1.883 140 C CB 0.296 28.117 27.740 0.136 0.000 2.334 140 C HN 0.627 nan 8.230 nan 0.000 0.524 141 H N 1.618 120.786 119.070 0.165 0.000 2.563 141 H HA 0.069 4.625 4.556 -0.000 0.000 0.264 141 H C 0.636 176.232 175.328 0.446 0.000 0.957 141 H CA 0.900 57.103 56.048 0.258 0.000 1.173 141 H CB -0.355 29.543 29.762 0.227 0.000 1.420 141 H HN 0.625 nan 8.280 nan 0.000 0.551 142 T N 0.081 114.609 114.554 -0.042 0.000 3.514 142 T HA 0.389 4.738 4.350 -0.001 0.000 0.259 142 T C -3.177 171.611 174.700 0.146 0.000 1.466 142 T CA -1.562 60.648 62.100 0.184 0.000 1.562 142 T CB 1.503 70.420 68.868 0.081 0.000 0.924 142 T HN 0.137 nan 8.240 nan 0.000 0.678 143 P HA 0.614 nan 4.420 nan 0.000 0.301 143 P C 0.300 177.620 177.300 0.032 0.000 1.350 143 P CA -0.775 62.354 63.100 0.049 0.000 0.941 143 P CB 1.938 33.667 31.700 0.047 0.000 1.128 144 A N 3.244 126.011 122.820 -0.088 0.000 2.220 144 A HA 0.356 4.675 4.320 -0.001 0.000 0.211 144 A C 1.003 178.547 177.584 -0.067 0.000 1.176 144 A CA 0.474 52.424 52.037 -0.145 0.000 0.834 144 A CB -0.593 18.147 19.000 -0.434 0.000 0.868 144 A HN 0.662 nan 8.150 nan 0.000 0.488 145 I N -4.547 115.884 120.570 -0.231 0.000 3.195 145 I HA 0.649 4.818 4.170 -0.001 0.000 0.313 145 I C -1.651 173.911 176.117 -0.925 0.000 1.237 145 I CA -1.142 59.861 61.300 -0.495 0.000 0.963 145 I CB 1.857 39.595 38.000 -0.436 0.000 1.278 145 I HN -0.094 nan 8.210 nan 0.000 0.460 146 D N 1.303 120.936 120.400 -1.278 0.000 2.192 146 D HA 0.713 5.352 4.640 -0.001 0.000 0.246 146 D C 0.440 176.292 176.300 -0.746 0.000 1.042 146 D CA -0.154 53.191 54.000 -1.091 0.000 0.847 146 D CB 2.348 42.473 40.800 -1.125 0.000 1.186 146 D HN 0.762 nan 8.370 nan 0.000 0.461 147 A N 2.155 124.708 122.820 -0.446 0.000 1.849 147 A HA -0.023 4.296 4.320 -0.001 0.000 0.214 147 A C 2.067 179.378 177.584 -0.455 0.000 1.269 147 A CA 0.965 52.785 52.037 -0.361 0.000 0.605 147 A CB -0.900 18.042 19.000 -0.097 0.000 0.937 147 A HN 0.568 nan 8.150 nan 0.000 0.461 148 S N -0.014 115.496 115.700 -0.317 0.000 2.392 148 S HA -0.158 4.312 4.470 -0.001 0.000 0.232 148 S C 1.957 176.399 174.600 -0.263 0.000 1.041 148 S CA 1.434 59.437 58.200 -0.328 0.000 1.026 148 S CB -0.722 62.447 63.200 -0.051 0.000 0.845 148 S HN 0.795 nan 8.310 nan 0.000 0.465 149 G N 1.494 110.155 108.800 -0.231 0.000 2.414 149 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.215 149 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.215 149 G C 1.297 176.001 174.900 -0.326 0.000 1.188 149 G CA 0.680 45.704 45.100 -0.128 0.000 0.783 149 G HN 0.515 nan 8.290 nan 0.000 0.537 150 I N 0.659 120.754 120.570 -0.792 0.000 2.493 150 I HA -0.123 4.047 4.170 -0.001 0.000 0.254 150 I C 2.647 178.522 176.117 -0.403 0.000 1.160 150 I CA 0.119 60.963 61.300 -0.761 0.000 1.445 150 I CB -0.178 37.204 38.000 -1.029 0.000 1.086 150 I HN 0.030 nan 8.210 nan 0.000 0.433 151 V N 1.155 120.830 119.914 -0.399 0.000 2.216 151 V HA -0.312 3.808 4.120 -0.001 0.000 0.242 151 V C 2.549 178.540 176.094 -0.172 0.000 1.042 151 V CA 2.139 64.254 62.300 -0.308 0.000 0.991 151 V CB -0.748 30.773 31.823 -0.504 0.000 0.633 151 V HN 0.330 nan 8.190 nan 0.000 0.449 152 K N 1.119 121.432 120.400 -0.145 0.000 2.097 152 K HA -0.289 4.030 4.320 -0.001 0.000 0.214 152 K C 1.951 178.543 176.600 -0.013 0.000 1.052 152 K CA 2.358 58.614 56.287 -0.053 0.000 0.932 152 K CB -1.026 31.465 32.500 -0.016 0.000 0.716 152 K HN 0.445 nan 8.250 nan 0.000 0.455 153 A N -0.127 122.694 122.820 0.002 0.000 1.858 153 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 153 A C 2.429 180.027 177.584 0.024 0.000 1.190 153 A CA 2.035 54.095 52.037 0.039 0.000 0.617 153 A CB -0.950 18.108 19.000 0.098 0.000 0.827 153 A HN 0.148 nan 8.150 nan 0.000 0.443 154 V N 0.039 119.945 119.914 -0.013 0.000 2.324 154 V HA -0.283 3.837 4.120 -0.001 0.000 0.250 154 V C 2.425 178.544 176.094 0.041 0.000 1.060 154 V CA 2.066 64.363 62.300 -0.004 0.000 1.042 154 V CB -0.610 31.184 31.823 -0.049 0.000 0.650 154 V HN 0.534 nan 8.190 nan 0.000 0.450 155 M N -0.789 118.835 119.600 0.041 0.000 2.618 155 M HA 0.027 4.506 4.480 -0.001 0.000 0.240 155 M C 1.351 177.742 176.300 0.152 0.000 1.123 155 M CA 0.725 56.087 55.300 0.103 0.000 1.060 155 M CB -1.067 31.568 32.600 0.058 0.000 1.535 155 M HN 0.335 nan 8.290 nan 0.000 0.507 156 D N 0.608 121.063 120.400 0.092 0.000 2.144 156 D HA -0.071 4.568 4.640 -0.001 0.000 0.207 156 D C 1.977 178.349 176.300 0.120 0.000 0.970 156 D CA 1.007 55.050 54.000 0.071 0.000 0.853 156 D CB 0.194 41.010 40.800 0.026 0.000 1.007 156 D HN 0.184 nan 8.370 nan 0.000 0.469 157 E N 0.158 120.424 120.200 0.110 0.000 2.107 157 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 157 E C 1.529 178.251 176.600 0.203 0.000 0.982 157 E CA 0.436 56.911 56.400 0.125 0.000 0.809 157 E CB 0.071 29.821 29.700 0.083 0.000 0.756 157 E HN 0.334 nan 8.360 nan 0.000 0.459 158 L N 0.665 122.021 121.223 0.222 0.000 2.848 158 L HA 0.123 4.463 4.340 -0.001 0.000 0.240 158 L C 1.587 178.704 176.870 0.411 0.000 1.232 158 L CA -0.363 54.690 54.840 0.354 0.000 1.031 158 L CB -0.270 41.879 42.059 0.151 0.000 1.338 158 L HN -0.012 nan 8.230 nan 0.000 0.509 159 Y N 1.940 122.358 120.300 0.196 0.000 2.014 159 Y HA -0.377 4.173 4.550 -0.001 0.000 0.270 159 Y C 2.486 178.501 175.900 0.191 0.000 1.145 159 Y CA 2.315 60.511 58.100 0.160 0.000 1.106 159 Y CB -0.108 38.406 38.460 0.090 0.000 0.968 159 Y HN 0.381 nan 8.280 nan 0.000 0.484 160 E N -1.299 118.989 120.200 0.147 0.000 2.355 160 E HA -0.347 4.003 4.350 -0.001 0.000 0.209 160 E C 1.770 178.278 176.600 -0.154 0.000 1.050 160 E CA 1.983 58.349 56.400 -0.058 0.000 0.843 160 E CB -0.517 29.135 29.700 -0.080 0.000 0.742 160 E HN 0.726 nan 8.360 nan 0.000 0.489 161 Y N -1.216 119.110 120.300 0.044 0.000 2.269 161 Y HA -0.055 4.494 4.550 -0.001 0.000 0.294 161 Y C 1.932 177.877 175.900 0.074 0.000 1.120 161 Y CA 1.054 59.192 58.100 0.064 0.000 1.159 161 Y CB -0.375 38.140 38.460 0.091 0.000 1.024 161 Y HN 0.118 nan 8.280 nan 0.000 0.532 162 F N 0.957 120.949 119.950 0.071 0.000 2.161 162 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 162 F C 1.925 177.703 175.800 -0.036 0.000 1.089 162 F CA 1.759 59.767 58.000 0.013 0.000 1.282 162 F CB -0.230 38.734 39.000 -0.059 0.000 1.010 162 F HN -0.002 nan 8.300 nan 0.000 0.485 163 T N -2.316 112.248 114.554 0.015 0.000 3.275 163 T HA 0.297 4.647 4.350 -0.001 0.000 0.265 163 T C -0.778 173.852 174.700 -0.116 0.000 0.978 163 T CA -0.401 61.659 62.100 -0.067 0.000 0.923 163 T CB 0.042 68.843 68.868 -0.110 0.000 1.126 163 T HN 0.134 nan 8.240 nan 0.000 0.538 164 D N 0.202 120.548 120.400 -0.091 0.000 2.747 164 D HA 0.131 4.771 4.640 -0.001 0.000 0.218 164 D C -1.286 175.040 176.300 0.044 0.000 1.230 164 D CA -0.468 53.471 54.000 -0.102 0.000 0.774 164 D CB 1.015 41.750 40.800 -0.107 0.000 1.667 164 D HN 0.386 nan 8.370 nan 0.000 0.499 165 H N 3.025 122.065 119.070 -0.049 0.000 2.855 165 H HA 0.195 4.750 4.556 -0.001 0.000 0.238 165 H C 0.844 176.161 175.328 -0.018 0.000 1.847 165 H CA -0.063 55.974 56.048 -0.019 0.000 1.368 165 H CB 0.621 30.356 29.762 -0.045 0.000 1.758 165 H HN 0.205 nan 8.280 nan 0.000 0.546 166 K N 1.382 121.851 120.400 0.114 0.000 2.353 166 K HA 0.141 4.460 4.320 -0.001 0.000 0.195 166 K C -0.049 176.585 176.600 0.056 0.000 1.031 166 K CA -0.062 56.252 56.287 0.044 0.000 1.079 166 K CB 0.743 33.222 32.500 -0.034 0.000 0.857 166 K HN 0.257 nan 8.250 nan 0.000 0.535 167 L N 2.836 124.132 121.223 0.121 0.000 2.350 167 L HA 0.237 4.576 4.340 -0.001 0.000 0.275 167 L C -1.547 175.339 176.870 0.025 0.000 1.099 167 L CA -2.203 52.673 54.840 0.060 0.000 0.808 167 L CB 0.903 43.088 42.059 0.209 0.000 1.149 167 L HN -0.077 nan 8.230 nan 0.000 0.442 168 P HA 0.026 nan 4.420 nan 0.000 0.233 168 P C -0.141 177.231 177.300 0.120 0.000 1.167 168 P CA 0.636 63.674 63.100 -0.103 0.000 0.770 168 P CB 0.500 32.011 31.700 -0.316 0.000 0.837 169 A N -1.201 121.737 122.820 0.197 0.000 2.597 169 A HA 0.518 4.838 4.320 -0.001 0.000 0.292 169 A C -0.866 176.580 177.584 -0.230 0.000 1.057 169 A CA -0.799 51.134 52.037 -0.173 0.000 0.674 169 A CB 0.327 19.346 19.000 0.031 0.000 1.278 169 A HN 0.002 nan 8.150 nan 0.000 0.416 170 M N 1.189 120.308 119.600 -0.803 0.000 2.246 170 M HA 0.372 4.852 4.480 -0.001 0.000 0.350 170 M C -0.663 175.422 176.300 -0.359 0.000 1.406 170 M CA 0.324 55.306 55.300 -0.529 0.000 1.089 170 M CB -0.083 32.088 32.600 -0.714 0.000 1.782 170 M HN 0.837 nan 8.290 nan 0.000 0.457 171 C N 6.999 126.130 119.300 -0.282 0.000 2.369 171 C HA 0.683 5.143 4.460 -0.001 0.000 0.322 171 C C -0.815 174.012 174.990 -0.272 0.000 1.258 171 C CA -0.764 58.050 59.018 -0.340 0.000 1.487 171 C CB 0.875 28.437 27.740 -0.298 0.000 2.165 171 C HN 0.893 nan 8.230 nan 0.000 0.483 172 R N 5.674 126.011 120.500 -0.271 0.000 2.387 172 R HA 0.639 4.978 4.340 -0.001 0.000 0.314 172 R C -0.890 175.310 176.300 -0.167 0.000 0.958 172 R CA -0.534 55.447 56.100 -0.199 0.000 0.846 172 R CB 1.050 31.233 30.300 -0.196 0.000 1.147 172 R HN 0.728 nan 8.270 nan 0.000 0.447 173 I N 0.610 121.111 120.570 -0.116 0.000 2.498 173 I HA 0.454 4.623 4.170 -0.001 0.000 0.301 173 I C 0.294 176.368 176.117 -0.072 0.000 0.984 173 I CA -0.275 60.966 61.300 -0.099 0.000 1.204 173 I CB 1.768 39.716 38.000 -0.087 0.000 1.362 173 I HN 0.402 nan 8.210 nan 0.000 0.471 174 S N 4.781 120.436 115.700 -0.075 0.000 2.596 174 S HA 0.718 5.187 4.470 -0.001 0.000 0.270 174 S C -1.302 173.259 174.600 -0.066 0.000 1.155 174 S CA -0.673 57.493 58.200 -0.056 0.000 0.827 174 S CB 2.318 65.483 63.200 -0.059 0.000 1.130 174 S HN 0.546 nan 8.310 nan 0.000 0.467 175 L N 1.471 122.664 121.223 -0.050 0.000 2.505 175 L HA 0.847 5.187 4.340 -0.001 0.000 0.266 175 L C -1.165 175.672 176.870 -0.055 0.000 0.954 175 L CA -0.435 54.358 54.840 -0.079 0.000 0.852 175 L CB 1.377 43.359 42.059 -0.128 0.000 1.282 175 L HN 0.848 nan 8.230 nan 0.000 0.403 176 A N 2.809 125.589 122.820 -0.067 0.000 2.324 176 A HA 0.497 4.817 4.320 -0.001 0.000 0.330 176 A C 0.694 178.220 177.584 -0.097 0.000 1.165 176 A CA -0.255 51.749 52.037 -0.055 0.000 0.813 176 A CB 1.104 20.087 19.000 -0.029 0.000 1.197 176 A HN 1.085 nan 8.150 nan 0.000 0.484 177 C N 0.107 119.350 119.300 -0.095 0.000 2.563 177 C HA 0.436 4.896 4.460 -0.001 0.000 0.268 177 C C 0.988 175.911 174.990 -0.112 0.000 1.365 177 C CA -0.089 58.843 59.018 -0.144 0.000 1.754 177 C CB -2.346 25.301 27.740 -0.156 0.000 1.932 177 C HN 1.174 nan 8.230 nan 0.000 0.536 178 C N -1.391 117.875 119.300 -0.057 0.000 3.340 178 C HA 0.883 5.343 4.460 -0.001 0.000 0.333 178 C C 1.625 176.610 174.990 -0.009 0.000 1.464 178 C CA 0.027 59.026 59.018 -0.032 0.000 1.337 178 C CB 1.033 28.808 27.740 0.060 0.000 1.740 178 C HN 0.498 nan 8.230 nan 0.000 0.450 179 A N 0.104 122.936 122.820 0.020 0.000 2.239 179 A HA 0.032 4.352 4.320 -0.001 0.000 0.209 179 A C 1.629 179.208 177.584 -0.007 0.000 1.171 179 A CA 1.296 53.335 52.037 0.003 0.000 0.768 179 A CB -1.297 17.713 19.000 0.017 0.000 0.790 179 A HN 0.906 nan 8.150 nan 0.000 0.478 180 N N -0.525 118.183 118.700 0.014 0.000 2.192 180 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 180 N C 0.072 175.562 175.510 -0.033 0.000 1.013 180 N CA 0.923 53.971 53.050 -0.002 0.000 0.863 180 N CB -0.349 38.147 38.487 0.016 0.000 0.990 180 N HN 0.484 nan 8.380 nan 0.000 0.430 181 M N 0.430 120.016 119.600 -0.024 0.000 2.399 181 M HA -0.183 4.296 4.480 -0.001 0.000 0.191 181 M C -0.882 175.417 176.300 -0.002 0.000 0.732 181 M CA -0.171 55.119 55.300 -0.017 0.000 0.512 181 M CB -1.660 30.920 32.600 -0.033 0.000 1.191 181 M HN 0.239 nan 8.290 nan 0.000 0.894 182 C N 1.707 121.010 119.300 0.004 0.000 2.651 182 C HA 0.537 4.997 4.460 -0.001 0.000 0.410 182 C C 1.455 176.468 174.990 0.039 0.000 1.372 182 C CA 0.744 59.771 59.018 0.015 0.000 1.707 182 C CB -0.918 26.827 27.740 0.008 0.000 2.501 182 C HN 1.014 nan 8.230 nan 0.000 0.598 183 G N 2.648 111.492 108.800 0.073 0.000 2.631 183 G HA2 0.257 4.217 3.960 -0.001 0.000 0.504 183 G HA3 0.257 4.217 3.960 -0.001 0.000 0.504 183 G C 0.131 175.129 174.900 0.164 0.000 1.306 183 G CA -0.135 45.015 45.100 0.082 0.000 0.897 183 G HN 1.522 nan 8.290 nan 0.000 0.520 184 A N -0.340 122.485 122.820 0.008 0.000 2.324 184 A HA 0.497 4.817 4.320 -0.001 0.000 0.240 184 A C 2.014 179.470 177.584 -0.215 0.000 1.347 184 A CA 1.337 53.241 52.037 -0.223 0.000 1.036 184 A CB -0.595 18.285 19.000 -0.200 0.000 0.917 184 A HN 1.697 nan 8.150 nan 0.000 0.519 185 V N 0.270 120.181 119.914 -0.005 0.000 2.626 185 V HA -0.227 3.892 4.120 -0.001 0.000 0.252 185 V C 2.341 178.448 176.094 0.021 0.000 1.067 185 V CA 1.934 64.240 62.300 0.010 0.000 1.081 185 V CB -1.298 30.552 31.823 0.045 0.000 0.686 185 V HN 0.928 nan 8.190 nan 0.000 0.468 186 H N 0.946 119.988 119.070 -0.047 0.000 2.529 186 H HA 0.382 4.937 4.556 -0.000 0.000 0.277 186 H C 0.959 176.266 175.328 -0.036 0.000 0.999 186 H CA 0.884 56.906 56.048 -0.044 0.000 1.256 186 H CB 0.003 29.741 29.762 -0.041 0.000 1.402 186 H HN 0.476 nan 8.280 nan 0.000 0.566 187 A N 0.922 123.525 122.820 -0.361 0.000 3.127 187 A HA 0.479 4.799 4.320 -0.001 0.000 0.319 187 A C -0.283 177.172 177.584 -0.216 0.000 1.104 187 A CA -0.048 51.838 52.037 -0.252 0.000 0.802 187 A CB 0.499 19.335 19.000 -0.274 0.000 1.193 187 A HN 0.372 nan 8.150 nan 0.000 0.479 188 S N -0.219 115.383 115.700 -0.163 0.000 2.651 188 S HA 0.451 4.921 4.470 -0.001 0.000 0.279 188 S C -0.160 174.343 174.600 -0.161 0.000 1.148 188 S CA -0.319 57.784 58.200 -0.161 0.000 0.837 188 S CB 1.265 64.378 63.200 -0.146 0.000 1.138 188 S HN 0.348 nan 8.310 nan 0.000 0.478 189 D N 0.620 120.898 120.400 -0.203 0.000 2.117 189 D HA 0.132 4.772 4.640 -0.001 0.000 0.198 189 D C 0.153 176.322 176.300 -0.218 0.000 0.982 189 D CA 1.415 55.261 54.000 -0.256 0.000 0.828 189 D CB 0.142 40.717 40.800 -0.375 0.000 0.967 189 D HN 0.469 nan 8.370 nan 0.000 0.464 190 I N 0.256 120.718 120.570 -0.180 0.000 2.548 190 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 190 I C -0.930 175.126 176.117 -0.102 0.000 1.103 190 I CA -0.603 60.623 61.300 -0.124 0.000 1.049 190 I CB 2.353 40.278 38.000 -0.124 0.000 1.232 190 I HN -0.209 nan 8.210 nan 0.000 0.429 191 A N 7.265 130.037 122.820 -0.080 0.000 2.350 191 A HA 0.893 5.213 4.320 -0.001 0.000 0.324 191 A C -0.859 176.677 177.584 -0.080 0.000 1.118 191 A CA -0.481 51.509 52.037 -0.078 0.000 0.783 191 A CB 1.029 19.989 19.000 -0.067 0.000 1.236 191 A HN 0.643 nan 8.150 nan 0.000 0.457 192 I N 2.105 122.617 120.570 -0.096 0.000 2.354 192 I HA 0.464 4.634 4.170 -0.001 0.000 0.292 192 I C -0.838 175.210 176.117 -0.115 0.000 0.989 192 I CA -0.690 60.537 61.300 -0.121 0.000 1.188 192 I CB 1.894 39.794 38.000 -0.167 0.000 1.342 192 I HN 0.299 nan 8.210 nan 0.000 0.457 193 V N 4.889 124.737 119.914 -0.109 0.000 2.531 193 V HA 0.496 4.616 4.120 -0.001 0.000 0.301 193 V C 0.548 176.576 176.094 -0.110 0.000 1.034 193 V CA -0.794 61.451 62.300 -0.092 0.000 0.865 193 V CB 1.713 33.501 31.823 -0.058 0.000 0.995 193 V HN 0.876 nan 8.190 nan 0.000 0.424 194 G N 5.130 113.853 108.800 -0.128 0.000 2.343 194 G HA2 0.539 4.498 3.960 -0.001 0.000 0.254 194 G HA3 0.539 4.498 3.960 -0.001 0.000 0.254 194 G C -0.399 174.431 174.900 -0.116 0.000 1.277 194 G CA -0.045 44.968 45.100 -0.146 0.000 0.909 194 G HN 0.915 nan 8.290 nan 0.000 0.502 195 I N -0.251 120.268 120.570 -0.085 0.000 2.730 195 I HA 0.522 4.692 4.170 -0.001 0.000 0.298 195 I C -0.443 175.646 176.117 -0.046 0.000 1.089 195 I CA -1.308 59.978 61.300 -0.023 0.000 1.041 195 I CB 2.145 40.213 38.000 0.114 0.000 1.235 195 I HN 0.376 nan 8.210 nan 0.000 0.423 196 H N 3.944 123.132 119.070 0.197 0.000 2.509 196 H HA 0.498 5.053 4.556 -0.000 0.000 0.359 196 H C -0.153 175.239 175.328 0.106 0.000 1.253 196 H CA -0.504 55.649 56.048 0.175 0.000 1.373 196 H CB 1.782 31.653 29.762 0.182 0.000 1.555 196 H HN 0.599 nan 8.280 nan 0.000 0.586 197 R N -0.124 120.367 120.500 -0.016 0.000 2.541 197 R HA 0.085 4.425 4.340 -0.001 0.000 0.332 197 R C -0.189 175.465 176.300 -1.076 0.000 0.951 197 R CA 0.128 55.903 56.100 -0.543 0.000 1.136 197 R CB 0.820 30.856 30.300 -0.440 0.000 1.449 197 R HN 0.635 nan 8.270 nan 0.000 0.531 198 T N 0.141 114.393 114.554 -0.504 0.000 2.829 198 T HA 0.480 4.830 4.350 -0.001 0.000 0.280 198 T C -2.650 172.039 174.700 -0.019 0.000 0.999 198 T CA -2.262 59.657 62.100 -0.301 0.000 0.983 198 T CB 2.669 71.464 68.868 -0.121 0.000 0.968 198 T HN -0.195 nan 8.240 nan 0.000 0.446 199 P HA 0.345 nan 4.420 nan 0.000 0.272 199 P C -2.789 174.532 177.300 0.036 0.000 1.240 199 P CA -1.532 61.673 63.100 0.174 0.000 0.791 199 P CB -0.682 31.112 31.700 0.156 0.000 0.978 200 P HA 0.345 nan 4.420 nan 0.000 0.285 200 P C -0.386 176.901 177.300 -0.022 0.000 1.259 200 P CA -0.069 63.009 63.100 -0.036 0.000 0.794 200 P CB 0.286 31.969 31.700 -0.027 0.000 0.940 201 I N 5.229 125.776 120.570 -0.038 0.000 2.269 201 I HA 0.206 4.376 4.170 -0.001 0.000 0.293 201 I C -1.800 174.305 176.117 -0.021 0.000 1.106 201 I CA -2.188 59.098 61.300 -0.024 0.000 1.248 201 I CB 0.445 38.430 38.000 -0.026 0.000 1.444 201 I HN 0.134 nan 8.210 nan 0.000 0.497 202 P HA -0.028 nan 4.420 nan 0.000 0.267 202 P C -0.498 176.801 177.300 -0.003 0.000 1.205 202 P CA -0.129 62.969 63.100 -0.004 0.000 0.765 202 P CB 0.575 32.274 31.700 -0.002 0.000 0.828 203 N N 3.061 121.762 118.700 0.002 0.000 2.421 203 N HA -0.017 4.723 4.740 -0.001 0.000 0.260 203 N C 0.178 175.688 175.510 0.000 0.000 1.173 203 N CA -0.143 52.908 53.050 0.003 0.000 0.960 203 N CB 0.283 38.776 38.487 0.009 0.000 1.273 203 N HN 0.215 nan 8.380 nan 0.000 0.497 204 D N 1.851 122.250 120.400 -0.001 0.000 2.219 204 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 204 D C 1.279 177.577 176.300 -0.003 0.000 0.970 204 D CA 1.130 55.129 54.000 -0.003 0.000 0.851 204 D CB 0.317 41.116 40.800 -0.003 0.000 0.943 204 D HN 0.633 nan 8.370 nan 0.000 0.488 205 E N -0.463 119.736 120.200 -0.002 0.000 2.435 205 E HA 0.085 4.435 4.350 -0.001 0.000 0.195 205 E C 1.658 178.256 176.600 -0.003 0.000 1.029 205 E CA 0.436 56.835 56.400 -0.002 0.000 0.865 205 E CB 0.180 29.880 29.700 -0.001 0.000 0.833 205 E HN 0.186 nan 8.360 nan 0.000 0.510 206 A N -0.076 122.742 122.820 -0.003 0.000 2.044 206 A HA 0.090 4.410 4.320 -0.001 0.000 0.213 206 A C 1.887 179.464 177.584 -0.011 0.000 1.169 206 A CA 0.165 52.199 52.037 -0.006 0.000 0.724 206 A CB -0.117 18.881 19.000 -0.003 0.000 0.840 206 A HN 0.228 nan 8.150 nan 0.000 0.463 207 I N -0.554 120.010 120.570 -0.010 0.000 2.202 207 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 207 I C 2.422 178.532 176.117 -0.011 0.000 1.091 207 I CA 1.080 62.372 61.300 -0.013 0.000 1.368 207 I CB -0.354 37.640 38.000 -0.010 0.000 1.058 207 I HN 0.168 nan 8.210 nan 0.000 0.410 208 R N 0.839 121.333 120.500 -0.009 0.000 2.276 208 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 208 R C 1.855 178.150 176.300 -0.008 0.000 1.161 208 R CA 1.228 57.324 56.100 -0.008 0.000 1.007 208 R CB -0.107 30.190 30.300 -0.006 0.000 0.867 208 R HN 0.462 nan 8.270 nan 0.000 0.472 209 K N -1.958 118.436 120.400 -0.010 0.000 2.353 209 K HA 0.093 4.413 4.320 -0.001 0.000 0.206 209 K C 1.960 178.551 176.600 -0.014 0.000 1.191 209 K CA 1.078 57.358 56.287 -0.011 0.000 0.897 209 K CB 0.316 32.811 32.500 -0.009 0.000 1.283 209 K HN 0.131 nan 8.250 nan 0.000 0.477 210 T N 0.602 115.145 114.554 -0.018 0.000 2.851 210 T HA 0.009 4.359 4.350 -0.001 0.000 0.262 210 T C 1.638 176.322 174.700 -0.026 0.000 1.043 210 T CA 0.441 62.526 62.100 -0.025 0.000 1.140 210 T CB -0.509 68.339 68.868 -0.033 0.000 0.872 210 T HN 0.069 nan 8.240 nan 0.000 0.446 211 c N 1.750 120.335 118.600 -0.025 0.000 2.403 211 c HA 0.522 5.091 4.570 -0.001 0.000 0.361 211 c C 0.612 174.691 174.090 -0.018 0.000 1.274 211 c CA -1.080 55.234 56.329 -0.025 0.000 2.433 211 c CB 0.571 43.065 42.510 -0.027 0.000 2.323 211 c HN 0.418 nan 8.230 nan 0.000 0.614 212 E N 0.813 121.003 120.200 -0.017 0.000 2.101 212 E HA 0.275 4.625 4.350 -0.001 0.000 0.260 212 E C 0.477 177.071 176.600 -0.011 0.000 0.897 212 E CA -0.025 56.367 56.400 -0.012 0.000 0.744 212 E CB 0.880 30.573 29.700 -0.011 0.000 1.140 212 E HN 0.552 nan 8.360 nan 0.000 0.419 213 I N 4.774 125.338 120.570 -0.010 0.000 2.179 213 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 213 I C -0.639 175.473 176.117 -0.007 0.000 1.088 213 I CA 0.831 62.126 61.300 -0.009 0.000 1.357 213 I CB -1.045 36.950 38.000 -0.008 0.000 1.051 213 I HN 0.367 nan 8.210 nan 0.000 0.409 214 P HA -0.127 nan 4.420 nan 0.000 0.218 214 P C 1.551 178.848 177.300 -0.005 0.000 1.149 214 P CA 1.795 64.892 63.100 -0.006 0.000 0.817 214 P CB -0.135 31.562 31.700 -0.005 0.000 0.785 215 S N -1.640 114.057 115.700 -0.005 0.000 2.461 215 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 215 S C 1.836 176.434 174.600 -0.004 0.000 1.005 215 S CA 1.143 59.341 58.200 -0.004 0.000 0.942 215 S CB -1.517 61.680 63.200 -0.004 0.000 0.776 215 S HN 0.140 nan 8.310 nan 0.000 0.514 216 T N 2.588 117.138 114.554 -0.005 0.000 2.735 216 T HA 0.045 4.394 4.350 -0.001 0.000 0.256 216 T C 1.974 176.672 174.700 -0.003 0.000 1.042 216 T CA 1.084 63.181 62.100 -0.005 0.000 1.147 216 T CB -0.680 68.183 68.868 -0.008 0.000 0.865 216 T HN 0.211 nan 8.240 nan 0.000 0.421 217 V N 2.043 121.955 119.914 -0.005 0.000 2.278 217 V HA -0.245 3.875 4.120 -0.001 0.000 0.251 217 V C 2.885 178.975 176.094 -0.007 0.000 1.062 217 V CA 1.996 64.293 62.300 -0.006 0.000 1.038 217 V CB -1.138 30.681 31.823 -0.007 0.000 0.646 217 V HN 0.584 nan 8.190 nan 0.000 0.447 218 A N -0.660 122.157 122.820 -0.006 0.000 2.066 218 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 218 A C 2.297 179.878 177.584 -0.005 0.000 1.157 218 A CA 1.424 53.457 52.037 -0.007 0.000 0.670 218 A CB -0.503 18.494 19.000 -0.006 0.000 0.804 218 A HN 0.584 nan 8.150 nan 0.000 0.453 219 A N -1.143 121.677 122.820 0.000 0.000 2.121 219 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 219 A C 1.389 178.979 177.584 0.010 0.000 1.154 219 A CA 0.890 52.931 52.037 0.006 0.000 0.679 219 A CB -1.123 17.883 19.000 0.010 0.000 0.795 219 A HN 0.727 nan 8.150 nan 0.000 0.458 220 C N 1.195 120.497 119.300 0.003 0.000 2.566 220 C HA 0.468 4.927 4.460 -0.001 0.000 0.393 220 C C -0.720 174.263 174.990 -0.012 0.000 1.309 220 C CA -1.558 57.461 59.018 0.002 0.000 1.801 220 C CB 0.207 27.944 27.740 -0.004 0.000 2.493 220 C HN 0.419 nan 8.230 nan 0.000 0.575 221 P HA -0.048 nan 4.420 nan 0.000 0.222 221 P C 1.129 178.368 177.300 -0.101 0.000 1.147 221 P CA 1.770 64.844 63.100 -0.043 0.000 0.790 221 P CB -0.040 31.665 31.700 0.008 0.000 0.780 222 T N -6.309 108.198 114.554 -0.079 0.000 3.129 222 T HA 0.437 4.786 4.350 -0.001 0.000 0.267 222 T C 1.391 176.050 174.700 -0.068 0.000 1.018 222 T CA 0.219 62.263 62.100 -0.094 0.000 0.903 222 T CB -0.609 68.206 68.868 -0.088 0.000 1.067 222 T HN 0.190 nan 8.240 nan 0.000 0.549 223 G N 1.271 110.040 108.800 -0.052 0.000 2.187 223 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.261 223 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.261 223 G C 1.129 176.009 174.900 -0.033 0.000 1.000 223 G CA 0.128 45.204 45.100 -0.039 0.000 0.718 223 G HN 1.134 nan 8.290 nan 0.000 0.519 224 A N -1.031 121.768 122.820 -0.035 0.000 2.125 224 A HA 0.429 4.749 4.320 -0.001 0.000 0.219 224 A C 1.294 178.867 177.584 -0.020 0.000 1.156 224 A CA 1.034 53.052 52.037 -0.031 0.000 0.671 224 A CB 0.034 19.012 19.000 -0.037 0.000 0.794 224 A HN 0.736 nan 8.150 nan 0.000 0.459 225 L N 0.003 121.216 121.223 -0.017 0.000 2.295 225 L HA 0.449 4.789 4.340 -0.001 0.000 0.285 225 L C -0.251 176.612 176.870 -0.012 0.000 1.035 225 L CA -0.349 54.484 54.840 -0.011 0.000 0.806 225 L CB 1.633 43.688 42.059 -0.007 0.000 1.214 225 L HN 0.118 nan 8.230 nan 0.000 0.426 226 K N 4.059 124.453 120.400 -0.010 0.000 2.469 226 K HA 0.560 4.879 4.320 -0.001 0.000 0.254 226 K C -2.662 173.933 176.600 -0.008 0.000 0.939 226 K CA -1.583 54.699 56.287 -0.010 0.000 0.812 226 K CB 2.990 35.483 32.500 -0.011 0.000 1.301 226 K HN 0.240 nan 8.250 nan 0.000 0.433 227 P HA 0.231 nan 4.420 nan 0.000 0.282 227 P C -1.237 176.059 177.300 -0.006 0.000 1.259 227 P CA -0.404 62.692 63.100 -0.007 0.000 0.826 227 P CB 0.891 32.587 31.700 -0.007 0.000 1.064 228 D N 0.915 121.312 120.400 -0.006 0.000 2.192 228 D HA 0.270 4.910 4.640 -0.001 0.000 0.246 228 D C 0.943 177.240 176.300 -0.005 0.000 1.042 228 D CA -0.477 53.520 54.000 -0.005 0.000 0.847 228 D CB 1.159 41.956 40.800 -0.005 0.000 1.186 228 D HN 0.121 nan 8.370 nan 0.000 0.461 229 M N 2.163 121.760 119.600 -0.005 0.000 2.541 229 M HA -0.004 4.476 4.480 -0.001 0.000 0.252 229 M C 1.397 177.694 176.300 -0.004 0.000 1.125 229 M CA 0.457 55.754 55.300 -0.005 0.000 1.091 229 M CB 0.123 32.720 32.600 -0.005 0.000 1.420 229 M HN 0.275 nan 8.290 nan 0.000 0.486 230 K N 0.714 121.112 120.400 -0.004 0.000 1.974 230 K HA -0.058 4.262 4.320 -0.001 0.000 0.211 230 K C 1.030 177.628 176.600 -0.004 0.000 1.039 230 K CA 1.109 57.393 56.287 -0.004 0.000 0.947 230 K CB -0.167 32.331 32.500 -0.004 0.000 0.735 230 K HN 0.180 nan 8.250 nan 0.000 0.441 231 N N -1.121 117.577 118.700 -0.004 0.000 2.239 231 N HA -0.209 4.531 4.740 -0.001 0.000 0.217 231 N C -0.903 174.605 175.510 -0.004 0.000 0.412 231 N CA 1.930 54.978 53.050 -0.004 0.000 4.233 231 N CB -0.823 37.662 38.487 -0.004 0.000 0.811 231 N HN 0.245 nan 8.380 nan 0.000 0.239 232 K N -0.633 119.764 120.400 -0.005 0.000 3.069 232 K HA -0.182 4.138 4.320 -0.001 0.000 0.267 232 K C -0.900 175.697 176.600 -0.005 0.000 1.082 232 K CA 1.347 57.630 56.287 -0.005 0.000 0.782 232 K CB -1.817 30.680 32.500 -0.005 0.000 1.230 232 K HN 0.483 nan 8.250 nan 0.000 0.488 233 T N 0.508 115.059 114.554 -0.005 0.000 2.890 233 T HA 0.511 4.861 4.350 -0.001 0.000 0.295 233 T C 0.038 174.735 174.700 -0.005 0.000 0.993 233 T CA -0.854 61.243 62.100 -0.005 0.000 0.979 233 T CB 0.566 69.431 68.868 -0.004 0.000 0.967 233 T HN 0.232 nan 8.240 nan 0.000 0.441 234 I N 4.568 125.135 120.570 -0.005 0.000 2.989 234 I HA -0.036 4.134 4.170 -0.001 0.000 0.311 234 I C 0.798 176.912 176.117 -0.004 0.000 1.221 234 I CA 0.646 61.943 61.300 -0.005 0.000 1.449 234 I CB 0.254 38.251 38.000 -0.004 0.000 1.325 234 I HN 0.456 nan 8.210 nan 0.000 0.557 235 K N 5.051 125.448 120.400 -0.004 0.000 2.123 235 K HA 0.715 5.034 4.320 -0.001 0.000 0.248 235 K C -0.980 175.618 176.600 -0.004 0.000 0.969 235 K CA -0.761 55.523 56.287 -0.004 0.000 0.882 235 K CB 2.544 35.042 32.500 -0.005 0.000 1.080 235 K HN 0.348 nan 8.250 nan 0.000 0.441 236 V N 1.886 121.799 119.914 -0.002 0.000 2.525 236 V HA 0.184 4.304 4.120 -0.001 0.000 0.299 236 V C -1.598 174.496 176.094 -0.001 0.000 1.034 236 V CA -0.711 61.588 62.300 -0.001 0.000 0.863 236 V CB 1.701 33.526 31.823 0.004 0.000 0.999 236 V HN 0.742 nan 8.190 nan 0.000 0.423 237 D N 4.815 125.211 120.400 -0.006 0.000 2.374 237 D HA 0.132 4.772 4.640 -0.001 0.000 0.240 237 D C 1.277 177.574 176.300 -0.004 0.000 1.229 237 D CA 0.463 54.459 54.000 -0.007 0.000 0.895 237 D CB 1.635 42.426 40.800 -0.015 0.000 1.046 237 D HN 0.562 nan 8.370 nan 0.000 0.498 238 V N 1.953 121.873 119.914 0.009 0.000 2.568 238 V HA -0.202 3.917 4.120 -0.001 0.000 0.253 238 V C 1.417 177.521 176.094 0.017 0.000 1.072 238 V CA 1.424 63.741 62.300 0.029 0.000 1.084 238 V CB -0.741 31.108 31.823 0.044 0.000 0.676 238 V HN 0.405 nan 8.190 nan 0.000 0.469 239 E N 0.175 120.375 120.200 -0.000 0.000 2.515 239 E HA -0.034 4.316 4.350 -0.001 0.000 0.201 239 E C 1.776 178.355 176.600 -0.035 0.000 1.071 239 E CA 0.709 57.101 56.400 -0.013 0.000 0.880 239 E CB -0.050 29.642 29.700 -0.014 0.000 0.828 239 E HN 0.666 nan 8.360 nan 0.000 0.540 240 K N -0.848 119.524 120.400 -0.046 0.000 2.511 240 K HA 0.125 4.445 4.320 -0.001 0.000 0.209 240 K C 0.164 176.697 176.600 -0.110 0.000 1.301 240 K CA -0.106 56.140 56.287 -0.070 0.000 0.967 240 K CB 0.782 33.250 32.500 -0.053 0.000 1.109 240 K HN 0.045 nan 8.250 nan 0.000 0.561 241 C N 3.119 122.346 119.300 -0.123 0.000 2.499 241 C HA 0.258 4.718 4.460 -0.001 0.000 0.386 241 C C 1.140 175.788 174.990 -0.571 0.000 1.293 241 C CA -0.427 58.470 59.018 -0.202 0.000 1.884 241 C CB -0.564 27.131 27.740 -0.075 0.000 2.509 241 C HN 0.375 nan 8.230 nan 0.000 0.566 242 M N 5.466 124.705 119.600 -0.603 0.000 2.560 242 M HA 0.411 4.891 4.480 -0.001 0.000 0.297 242 M C 0.001 175.859 176.300 -0.738 0.000 1.201 242 M CA -0.626 54.086 55.300 -0.980 0.000 0.973 242 M CB -1.271 31.113 32.600 -0.359 0.000 1.401 242 M HN 0.670 nan 8.290 nan 0.000 0.497 243 Y N -2.378 117.960 120.300 0.063 0.000 4.032 243 Y HA -0.334 4.216 4.550 -0.001 0.000 0.230 243 Y C 1.674 177.654 175.900 0.134 0.000 1.202 243 Y CA -0.054 58.094 58.100 0.081 0.000 1.878 243 Y CB -3.064 35.459 38.460 0.106 0.000 1.586 243 Y HN 0.744 nan 8.280 nan 0.000 0.673 244 C N -1.410 117.976 119.300 0.143 0.000 2.410 244 C HA 0.325 4.785 4.460 -0.001 0.000 0.281 244 C C 2.545 177.655 174.990 0.199 0.000 1.318 244 C CA 0.494 59.604 59.018 0.153 0.000 1.776 244 C CB -0.827 26.968 27.740 0.093 0.000 1.942 244 C HN 1.935 nan 8.230 nan 0.000 0.508 245 G N 1.306 110.189 108.800 0.138 0.000 2.148 245 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.254 245 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.254 245 G C 0.688 175.672 174.900 0.139 0.000 0.981 245 G CA 0.736 45.889 45.100 0.088 0.000 0.670 245 G HN 0.560 nan 8.290 nan 0.000 0.528 246 N N 0.385 119.150 118.700 0.110 0.000 2.188 246 N HA -0.081 4.659 4.740 -0.001 0.000 0.184 246 N C 2.536 178.093 175.510 0.078 0.000 1.018 246 N CA 2.110 55.214 53.050 0.091 0.000 0.858 246 N CB -0.715 37.813 38.487 0.070 0.000 0.989 246 N HN 0.996 nan 8.380 nan 0.000 0.426 247 C N -1.064 118.277 119.300 0.069 0.000 2.472 247 C HA 0.138 4.597 4.460 -0.001 0.000 0.278 247 C C 2.401 177.430 174.990 0.066 0.000 1.447 247 C CA -0.355 58.693 59.018 0.049 0.000 1.773 247 C CB -2.038 25.723 27.740 0.035 0.000 1.793 247 C HN 0.371 nan 8.230 nan 0.000 0.544 248 Y N 2.521 122.805 120.300 -0.026 0.000 2.337 248 Y HA 0.023 4.572 4.550 -0.001 0.000 0.293 248 Y C 2.493 178.421 175.900 0.046 0.000 1.123 248 Y CA 1.903 59.984 58.100 -0.031 0.000 1.201 248 Y CB -0.518 37.876 38.460 -0.110 0.000 1.011 248 Y HN 0.279 nan 8.280 nan 0.000 0.545 249 T N 0.564 115.172 114.554 0.090 0.000 2.867 249 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 249 T C 1.804 176.511 174.700 0.012 0.000 1.057 249 T CA 1.451 63.593 62.100 0.069 0.000 1.136 249 T CB -0.111 68.814 68.868 0.095 0.000 0.874 249 T HN 0.226 nan 8.240 nan 0.000 0.466 250 M N 0.069 119.664 119.600 -0.008 0.000 2.160 250 M HA 0.180 4.660 4.480 -0.001 0.000 0.264 250 M C 1.220 177.483 176.300 -0.061 0.000 1.073 250 M CA 0.466 55.754 55.300 -0.021 0.000 1.142 250 M CB -0.726 31.870 32.600 -0.006 0.000 1.358 250 M HN 0.267 nan 8.290 nan 0.000 0.422 251 c N 1.117 119.655 118.600 -0.103 0.000 2.432 251 c HA 0.422 4.992 4.570 -0.001 0.000 0.334 251 c C -1.505 172.469 174.090 -0.193 0.000 1.155 251 c CA -1.494 54.771 56.329 -0.107 0.000 1.335 251 c CB 1.046 43.524 42.510 -0.053 0.000 1.964 251 c HN 0.201 nan 8.230 nan 0.000 0.444 252 P HA -0.090 nan 4.420 nan 0.000 0.218 252 P C 1.147 178.359 177.300 -0.148 0.000 1.165 252 P CA 2.130 65.084 63.100 -0.244 0.000 0.922 252 P CB 0.053 31.683 31.700 -0.117 0.000 0.794 253 G N -1.302 107.472 108.800 -0.043 0.000 3.452 253 G HA2 0.125 4.085 3.960 -0.001 0.000 0.258 253 G HA3 0.125 4.085 3.960 -0.001 0.000 0.258 253 G C 0.415 175.342 174.900 0.047 0.000 1.305 253 G CA -0.038 45.077 45.100 0.025 0.000 1.514 253 G HN 0.097 nan 8.290 nan 0.000 0.593 254 M N 1.695 121.358 119.600 0.105 0.000 3.109 254 M HA 0.256 4.735 4.480 -0.001 0.000 0.274 254 M C -2.679 173.711 176.300 0.151 0.000 1.171 254 M CA -2.545 52.821 55.300 0.109 0.000 0.856 254 M CB 0.707 33.351 32.600 0.073 0.000 1.335 254 M HN 0.016 nan 8.290 nan 0.000 0.531 255 P HA 0.269 nan 4.420 nan 0.000 0.278 255 P C 0.232 177.225 177.300 -0.511 0.000 1.238 255 P CA -0.206 62.597 63.100 -0.494 0.000 0.794 255 P CB 0.968 32.424 31.700 -0.407 0.000 0.955 256 L N -1.573 119.164 121.223 -0.809 0.000 3.519 256 L HA 0.447 4.787 4.340 -0.001 0.000 0.323 256 L C -0.705 176.026 176.870 -0.232 0.000 1.289 256 L CA -0.555 54.022 54.840 -0.440 0.000 1.039 256 L CB -0.182 41.650 42.059 -0.378 0.000 1.438 256 L HN -0.132 nan 8.230 nan 0.000 0.619 257 F N 1.919 121.762 119.950 -0.179 0.000 2.494 257 F HA 0.350 4.877 4.527 -0.001 0.000 0.369 257 F C 0.627 176.439 175.800 0.019 0.000 1.098 257 F CA -0.542 57.456 58.000 -0.003 0.000 1.154 257 F CB -0.097 38.891 39.000 -0.021 0.000 1.103 257 F HN 0.097 nan 8.300 nan 0.000 0.549 258 D N 5.795 126.349 120.400 0.256 0.000 2.414 258 D HA 0.312 4.951 4.640 -0.001 0.000 0.232 258 D C -1.977 174.434 176.300 0.185 0.000 1.070 258 D CA -2.505 51.589 54.000 0.155 0.000 0.839 258 D CB 2.036 42.882 40.800 0.076 0.000 1.079 258 D HN 0.088 nan 8.370 nan 0.000 0.521 259 P HA -0.105 nan 4.420 nan 0.000 0.218 259 P C 0.654 178.057 177.300 0.172 0.000 1.148 259 P CA 0.985 64.173 63.100 0.146 0.000 0.822 259 P CB 0.443 32.189 31.700 0.077 0.000 0.784 260 E N -1.745 118.538 120.200 0.138 0.000 2.478 260 E HA 0.059 4.408 4.350 -0.001 0.000 0.194 260 E C 0.993 177.701 176.600 0.179 0.000 1.045 260 E CA 0.438 56.926 56.400 0.146 0.000 0.868 260 E CB -0.289 29.458 29.700 0.079 0.000 0.885 260 E HN 0.365 nan 8.360 nan 0.000 0.505 261 N N 0.408 119.204 118.700 0.161 0.000 2.380 261 N HA -0.011 4.729 4.740 -0.001 0.000 0.227 261 N C -0.152 175.514 175.510 0.260 0.000 1.139 261 N CA 0.000 53.080 53.050 0.049 0.000 0.843 261 N CB 0.657 39.050 38.487 -0.156 0.000 1.327 261 N HN 0.030 nan 8.380 nan 0.000 0.470 262 D N 0.946 121.535 120.400 0.314 0.000 2.472 262 D HA 0.348 4.987 4.640 -0.001 0.000 0.237 262 D C 0.885 177.478 176.300 0.488 0.000 1.141 262 D CA 0.886 55.100 54.000 0.357 0.000 0.875 262 D CB 1.203 42.168 40.800 0.276 0.000 1.192 262 D HN 0.265 nan 8.370 nan 0.000 0.450 263 G N -0.667 108.378 108.800 0.409 0.000 2.588 263 G HA2 0.623 4.583 3.960 -0.001 0.000 0.281 263 G HA3 0.623 4.583 3.960 -0.001 0.000 0.281 263 G C -1.870 172.959 174.900 -0.118 0.000 1.223 263 G CA -0.148 44.971 45.100 0.030 0.000 0.871 263 G HN 0.595 nan 8.290 nan 0.000 0.492 264 A N -0.909 121.714 122.820 -0.328 0.000 2.355 264 A HA 0.921 5.241 4.320 -0.001 0.000 0.317 264 A C 0.233 177.699 177.584 -0.196 0.000 1.094 264 A CA 0.349 52.252 52.037 -0.223 0.000 0.764 264 A CB 1.201 20.052 19.000 -0.248 0.000 1.230 264 A HN 2.140 nan 8.150 nan 0.000 0.448 265 A N 2.091 124.862 122.820 -0.081 0.000 2.304 265 A HA 0.678 4.998 4.320 -0.001 0.000 0.271 265 A C -0.173 177.359 177.584 -0.086 0.000 1.091 265 A CA -0.316 51.688 52.037 -0.055 0.000 0.812 265 A CB 0.211 19.209 19.000 -0.004 0.000 1.056 265 A HN 0.700 nan 8.150 nan 0.000 0.489 266 I N 2.014 122.536 120.570 -0.080 0.000 2.354 266 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 266 I C -0.091 176.003 176.117 -0.038 0.000 1.007 266 I CA 0.127 61.385 61.300 -0.069 0.000 1.167 266 I CB 0.899 38.854 38.000 -0.075 0.000 1.320 266 I HN 0.722 nan 8.210 nan 0.000 0.458 267 M N 5.416 124.993 119.600 -0.038 0.000 2.267 267 M HA 0.578 5.057 4.480 -0.001 0.000 0.303 267 M C -0.506 175.787 176.300 -0.013 0.000 1.164 267 M CA -0.179 55.106 55.300 -0.025 0.000 1.060 267 M CB 1.830 34.409 32.600 -0.034 0.000 1.455 267 M HN 0.323 nan 8.290 nan 0.000 0.483 268 V N -0.076 119.839 119.914 0.002 0.000 3.108 268 V HA 0.560 4.680 4.120 -0.001 0.000 0.287 268 V C 0.079 176.190 176.094 0.029 0.000 1.436 268 V CA 0.312 62.622 62.300 0.016 0.000 1.001 268 V CB 2.039 33.922 31.823 0.101 0.000 1.141 268 V HN 0.907 nan 8.190 nan 0.000 0.443 269 G N 3.013 111.797 108.800 -0.025 0.000 2.213 269 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.226 269 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.226 269 G C 0.680 175.555 174.900 -0.041 0.000 0.992 269 G CA 0.187 45.280 45.100 -0.011 0.000 0.632 269 G HN 1.863 nan 8.290 nan 0.000 0.511 270 G N -0.343 108.418 108.800 -0.064 0.000 2.732 270 G HA2 0.425 4.385 3.960 -0.001 0.000 0.244 270 G HA3 0.425 4.385 3.960 -0.001 0.000 0.244 270 G C -0.019 174.812 174.900 -0.115 0.000 1.226 270 G CA 1.043 46.092 45.100 -0.085 0.000 0.860 270 G HN 0.754 nan 8.290 nan 0.000 0.583 271 K N 0.213 120.546 120.400 -0.112 0.000 2.688 271 K HA 0.079 4.399 4.320 -0.001 0.000 0.270 271 K C -0.233 176.308 176.600 -0.098 0.000 1.013 271 K CA -0.545 55.672 56.287 -0.118 0.000 0.924 271 K CB 0.992 33.430 32.500 -0.103 0.000 1.378 271 K HN 0.329 nan 8.250 nan 0.000 0.402 272 L N 0.981 122.143 121.223 -0.103 0.000 2.609 272 L HA 0.132 4.471 4.340 -0.001 0.000 0.230 272 L C 0.950 177.786 176.870 -0.057 0.000 1.064 272 L CA -0.064 54.730 54.840 -0.077 0.000 0.873 272 L CB 0.536 42.543 42.059 -0.086 0.000 1.139 272 L HN 0.560 nan 8.230 nan 0.000 0.490 273 S N -0.562 115.097 115.700 -0.069 0.000 2.634 273 S HA 0.188 4.658 4.470 -0.001 0.000 0.261 273 S C 0.731 175.301 174.600 -0.049 0.000 1.271 273 S CA -0.619 57.549 58.200 -0.054 0.000 0.985 273 S CB 1.077 64.239 63.200 -0.063 0.000 0.968 273 S HN 0.074 nan 8.310 nan 0.000 0.568 274 E N 0.018 120.192 120.200 -0.043 0.000 2.389 274 E HA 0.223 4.573 4.350 -0.001 0.000 0.199 274 E C 0.796 177.367 176.600 -0.049 0.000 0.978 274 E CA 0.258 56.630 56.400 -0.046 0.000 0.912 274 E CB -0.235 29.434 29.700 -0.052 0.000 0.907 274 E HN 0.788 nan 8.360 nan 0.000 0.494 275 A N 1.930 124.723 122.820 -0.046 0.000 2.580 275 A HA -0.080 4.240 4.320 -0.001 0.000 0.244 275 A C 0.657 178.213 177.584 -0.046 0.000 1.045 275 A CA 0.974 52.984 52.037 -0.045 0.000 0.761 275 A CB -0.316 18.660 19.000 -0.040 0.000 0.962 275 A HN 0.393 nan 8.150 nan 0.000 0.512 276 R N -0.339 120.135 120.500 -0.043 0.000 1.732 276 R HA -0.301 4.038 4.340 -0.001 0.000 0.091 276 R C 0.578 176.860 176.300 -0.029 0.000 0.933 276 R CA 2.255 58.335 56.100 -0.033 0.000 1.938 276 R CB -1.249 29.037 30.300 -0.025 0.000 0.530 276 R HN 1.100 nan 8.270 nan 0.000 0.704 277 R N 0.266 120.747 120.500 -0.033 0.000 2.740 277 R HA 0.587 4.927 4.340 -0.001 0.000 0.273 277 R C -0.608 175.671 176.300 -0.035 0.000 0.998 277 R CA -1.000 55.082 56.100 -0.031 0.000 0.900 277 R CB 1.147 31.433 30.300 -0.024 0.000 1.223 277 R HN -0.030 nan 8.270 nan 0.000 0.466 278 M N 2.369 121.950 119.600 -0.031 0.000 2.252 278 M HA 0.151 4.631 4.480 -0.001 0.000 0.329 278 M C -1.842 174.442 176.300 -0.027 0.000 1.101 278 M CA -1.035 54.248 55.300 -0.027 0.000 1.117 278 M CB 0.379 32.966 32.600 -0.022 0.000 1.563 278 M HN 0.484 nan 8.290 nan 0.000 0.445 279 P HA -0.017 nan 4.420 nan 0.000 0.269 279 P C -1.168 176.122 177.300 -0.017 0.000 1.211 279 P CA 0.363 63.449 63.100 -0.024 0.000 0.781 279 P CB 0.451 32.147 31.700 -0.008 0.000 0.877 280 E N 0.930 121.117 120.200 -0.022 0.000 2.304 280 E HA 0.387 4.737 4.350 -0.001 0.000 0.277 280 E C -1.462 175.133 176.600 -0.008 0.000 0.898 280 E CA -0.477 55.917 56.400 -0.010 0.000 0.764 280 E CB 0.706 30.400 29.700 -0.011 0.000 1.216 280 E HN 0.204 nan 8.360 nan 0.000 0.419 281 L N 3.098 124.332 121.223 0.018 0.000 2.319 281 L HA 0.343 4.683 4.340 -0.001 0.000 0.280 281 L C 0.281 177.155 176.870 0.007 0.000 1.099 281 L CA -0.418 54.437 54.840 0.024 0.000 0.828 281 L CB 1.170 43.269 42.059 0.067 0.000 1.150 281 L HN 0.563 nan 8.230 nan 0.000 0.442 282 S N 2.502 118.194 115.700 -0.012 0.000 2.550 282 S HA 0.033 4.502 4.470 -0.001 0.000 0.285 282 S C -0.088 174.502 174.600 -0.016 0.000 1.326 282 S CA 0.115 58.305 58.200 -0.016 0.000 1.037 282 S CB 0.361 63.541 63.200 -0.034 0.000 0.838 282 S HN 0.402 nan 8.310 nan 0.000 0.519 283 K N 1.088 121.478 120.400 -0.017 0.000 2.378 283 K HA 0.476 4.796 4.320 -0.001 0.000 0.252 283 K C -1.196 175.373 176.600 -0.052 0.000 0.931 283 K CA -0.639 55.607 56.287 -0.067 0.000 0.794 283 K CB 1.718 34.130 32.500 -0.145 0.000 1.181 283 K HN 0.306 nan 8.250 nan 0.000 0.425 284 V N 3.596 123.475 119.914 -0.059 0.000 2.555 284 V HA 0.028 4.148 4.120 -0.001 0.000 0.286 284 V C 1.023 177.126 176.094 0.014 0.000 1.044 284 V CA -0.106 62.178 62.300 -0.026 0.000 1.026 284 V CB 0.773 32.580 31.823 -0.027 0.000 0.981 284 V HN 0.782 nan 8.190 nan 0.000 0.480 285 V N 2.647 122.583 119.914 0.037 0.000 3.219 285 V HA 0.333 4.453 4.120 -0.001 0.000 0.240 285 V C 0.389 176.517 176.094 0.057 0.000 1.222 285 V CA 0.139 62.497 62.300 0.096 0.000 1.181 285 V CB 0.686 32.557 31.823 0.080 0.000 0.941 285 V HN 0.462 nan 8.190 nan 0.000 0.471 286 V N 2.226 122.117 119.914 -0.038 0.000 2.357 286 V HA 0.440 4.560 4.120 -0.001 0.000 0.284 286 V C -1.742 174.306 176.094 -0.077 0.000 1.018 286 V CA -1.113 61.112 62.300 -0.124 0.000 0.841 286 V CB 1.255 32.892 31.823 -0.310 0.000 0.991 286 V HN 0.186 nan 8.190 nan 0.000 0.437 287 P HA -0.026 nan 4.420 nan 0.000 0.219 287 P C -0.372 177.012 177.300 0.140 0.000 1.150 287 P CA 0.976 64.079 63.100 0.006 0.000 0.814 287 P CB 0.257 31.892 31.700 -0.107 0.000 0.787 288 W N -0.212 121.013 121.300 -0.124 0.000 3.800 288 W HA 0.413 5.073 4.660 -0.001 0.000 0.299 288 W C -2.020 174.460 176.519 -0.064 0.000 1.231 288 W CA -0.775 56.523 57.345 -0.078 0.000 1.232 288 W CB 1.218 30.643 29.460 -0.058 0.000 1.291 288 W HN -0.296 nan 8.180 nan 0.000 0.514 289 V N 3.633 123.027 119.914 -0.866 0.000 2.841 289 V HA 0.799 4.919 4.120 -0.001 0.000 0.310 289 V C -2.674 172.600 176.094 -1.366 0.000 1.090 289 V CA -2.565 59.206 62.300 -0.882 0.000 0.930 289 V CB 1.924 33.565 31.823 -0.303 0.000 1.014 289 V HN 0.401 nan 8.190 nan 0.000 0.425 290 P HA 0.271 nan 4.420 nan 0.000 0.276 290 P C -0.745 176.484 177.300 -0.119 0.000 1.244 290 P CA -0.345 62.356 63.100 -0.666 0.000 0.801 290 P CB 0.565 32.149 31.700 -0.193 0.000 1.006 291 N N 1.638 120.396 118.700 0.097 0.000 2.452 291 N HA 0.051 4.790 4.740 -0.001 0.000 0.266 291 N C -0.113 175.350 175.510 -0.078 0.000 1.175 291 N CA 0.503 53.742 53.050 0.315 0.000 0.945 291 N CB 0.062 38.809 38.487 0.434 0.000 1.063 291 N HN 0.389 nan 8.380 nan 0.000 0.472 292 E N 2.485 122.339 120.200 -0.577 0.000 3.037 292 E HA 0.254 4.604 4.350 -0.001 0.000 0.220 292 E C -2.437 173.529 176.600 -1.057 0.000 1.142 292 E CA -1.569 54.485 56.400 -0.577 0.000 0.888 292 E CB 1.129 30.653 29.700 -0.293 0.000 1.329 292 E HN 0.304 nan 8.360 nan 0.000 0.409 293 P HA -0.002 nan 4.420 nan 0.000 0.266 293 P C -1.912 175.108 177.300 -0.467 0.000 1.195 293 P CA -0.736 61.800 63.100 -0.941 0.000 0.768 293 P CB 0.453 31.896 31.700 -0.428 0.000 0.838 294 P HA 0.209 nan 4.420 nan 0.000 0.259 294 P C 0.916 178.147 177.300 -0.115 0.000 1.233 294 P CA 0.539 63.465 63.100 -0.290 0.000 0.827 294 P CB 0.578 32.242 31.700 -0.060 0.000 1.154 295 R N -1.629 118.806 120.500 -0.108 0.000 2.312 295 R HA 0.102 4.442 4.340 -0.001 0.000 0.205 295 R C 0.114 176.517 176.300 0.171 0.000 0.904 295 R CA -0.199 55.940 56.100 0.064 0.000 1.052 295 R CB -0.515 29.793 30.300 0.014 0.000 1.014 295 R HN 0.243 nan 8.270 nan 0.000 0.503 296 W N 0.630 121.905 121.300 -0.040 0.000 6.719 296 W HA -0.146 4.514 4.660 -0.001 0.000 0.406 296 W C -1.689 174.796 176.519 -0.058 0.000 1.551 296 W CA 0.081 57.390 57.345 -0.061 0.000 1.103 296 W CB -1.241 28.164 29.460 -0.091 0.000 2.735 296 W HN 0.130 nan 8.180 nan 0.000 1.586 297 P HA -0.197 nan 4.420 nan 0.000 0.216 297 P C 1.713 179.027 177.300 0.023 0.000 1.150 297 P CA 2.856 65.978 63.100 0.036 0.000 0.837 297 P CB 0.042 31.740 31.700 -0.003 0.000 0.786 298 T N 0.253 114.829 114.554 0.035 0.000 2.643 298 T HA -0.176 4.174 4.350 -0.001 0.000 0.264 298 T C 1.741 176.508 174.700 0.112 0.000 1.045 298 T CA 1.136 63.265 62.100 0.049 0.000 1.155 298 T CB -1.157 67.756 68.868 0.075 0.000 0.863 298 T HN 0.055 nan 8.240 nan 0.000 0.420 299 L N 1.916 123.204 121.223 0.108 0.000 1.956 299 L HA -0.187 4.153 4.340 -0.001 0.000 0.216 299 L C 2.701 179.613 176.870 0.069 0.000 1.073 299 L CA 2.010 56.897 54.840 0.079 0.000 0.762 299 L CB -0.587 41.472 42.059 0.001 0.000 0.889 299 L HN 0.297 nan 8.230 nan 0.000 0.433 300 V N -2.004 117.939 119.914 0.049 0.000 2.392 300 V HA -0.305 3.815 4.120 -0.001 0.000 0.249 300 V C 2.547 178.647 176.094 0.010 0.000 1.059 300 V CA 2.233 64.549 62.300 0.025 0.000 1.051 300 V CB -1.151 30.695 31.823 0.037 0.000 0.658 300 V HN 0.621 nan 8.190 nan 0.000 0.455 301 K N -0.363 120.025 120.400 -0.020 0.000 2.032 301 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 301 K C 2.155 178.696 176.600 -0.100 0.000 1.048 301 K CA 2.260 58.490 56.287 -0.095 0.000 0.927 301 K CB -0.550 31.835 32.500 -0.190 0.000 0.712 301 K HN 0.590 nan 8.250 nan 0.000 0.441 302 Y N 0.326 120.616 120.300 -0.017 0.000 2.352 302 Y HA -0.153 4.397 4.550 -0.001 0.000 0.292 302 Y C 2.082 177.965 175.900 -0.029 0.000 1.136 302 Y CA 0.549 58.635 58.100 -0.022 0.000 1.227 302 Y CB 0.288 38.731 38.460 -0.028 0.000 0.991 302 Y HN -0.092 nan 8.280 nan 0.000 0.545 303 V N 0.921 120.897 119.914 0.103 0.000 2.626 303 V HA -0.281 3.838 4.120 -0.001 0.000 0.252 303 V C 2.070 178.169 176.094 0.009 0.000 1.067 303 V CA 2.278 64.598 62.300 0.033 0.000 1.081 303 V CB -0.485 31.332 31.823 -0.009 0.000 0.686 303 V HN 0.476 nan 8.190 nan 0.000 0.468 304 K N -0.465 119.940 120.400 0.008 0.000 2.335 304 K HA 0.015 4.335 4.320 -0.001 0.000 0.195 304 K C 1.920 178.526 176.600 0.011 0.000 1.058 304 K CA 0.281 56.566 56.287 -0.005 0.000 0.988 304 K CB -0.214 32.283 32.500 -0.004 0.000 0.880 304 K HN 0.256 nan 8.250 nan 0.000 0.513 305 Q N 0.919 120.726 119.800 0.012 0.000 2.576 305 Q HA -0.030 4.310 4.340 -0.001 0.000 0.218 305 Q C 1.248 177.280 176.000 0.054 0.000 0.983 305 Q CA 0.838 56.656 55.803 0.025 0.000 0.920 305 Q CB 0.086 28.826 28.738 0.003 0.000 0.973 305 Q HN 0.559 nan 8.270 nan 0.000 0.528 306 I N -1.706 118.897 120.570 0.055 0.000 3.739 306 I HA -0.127 4.043 4.170 -0.001 0.000 0.272 306 I C 1.883 178.050 176.117 0.083 0.000 1.167 306 I CA -0.022 61.310 61.300 0.054 0.000 1.386 306 I CB -0.071 37.972 38.000 0.072 0.000 1.490 306 I HN 0.092 nan 8.210 nan 0.000 0.452 307 L N 1.374 122.632 121.223 0.059 0.000 2.083 307 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 307 L C 2.383 179.335 176.870 0.135 0.000 1.083 307 L CA 1.880 56.787 54.840 0.111 0.000 0.752 307 L CB -0.150 41.891 42.059 -0.030 0.000 0.899 307 L HN 0.322 nan 8.230 nan 0.000 0.433 308 E N -0.408 119.811 120.200 0.033 0.000 2.076 308 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 308 E C 2.159 178.721 176.600 -0.064 0.000 0.979 308 E CA 0.927 57.321 56.400 -0.009 0.000 0.807 308 E CB -0.057 29.650 29.700 0.011 0.000 0.761 308 E HN 0.547 nan 8.360 nan 0.000 0.454 309 A N 1.285 124.090 122.820 -0.025 0.000 1.933 309 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 309 A C 1.868 179.322 177.584 -0.218 0.000 1.175 309 A CA 1.388 53.404 52.037 -0.036 0.000 0.628 309 A CB -0.866 18.158 19.000 0.039 0.000 0.814 309 A HN 0.507 nan 8.150 nan 0.000 0.444 310 W N 0.553 121.542 121.300 -0.519 0.000 2.381 310 W HA -0.005 4.655 4.660 0.000 0.000 0.321 310 W C 2.397 178.498 176.519 -0.697 0.000 1.196 310 W CA 1.976 58.707 57.345 -1.024 0.000 1.304 310 W CB -0.731 28.407 29.460 -0.538 0.000 1.166 310 W HN 0.346 nan 8.180 nan 0.000 0.473 311 A N 1.483 123.823 122.820 -0.800 0.000 1.909 311 A HA -0.309 4.011 4.320 -0.001 0.000 0.221 311 A C 2.189 179.347 177.584 -0.710 0.000 1.223 311 A CA 3.691 55.166 52.037 -0.938 0.000 0.658 311 A CB -1.790 16.998 19.000 -0.352 0.000 0.831 311 A HN 0.698 nan 8.150 nan 0.000 0.462 312 A N -0.582 121.964 122.820 -0.457 0.000 1.858 312 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 312 A C 1.915 179.287 177.584 -0.355 0.000 1.190 312 A CA 1.633 53.483 52.037 -0.311 0.000 0.617 312 A CB -0.643 18.251 19.000 -0.177 0.000 0.827 312 A HN 0.682 nan 8.150 nan 0.000 0.443 313 N N 0.009 118.439 118.700 -0.450 0.000 2.463 313 N HA 0.134 4.874 4.740 -0.001 0.000 0.181 313 N C 0.521 175.810 175.510 -0.369 0.000 1.078 313 N CA 0.589 53.465 53.050 -0.289 0.000 0.902 313 N CB -0.022 38.451 38.487 -0.023 0.000 0.970 313 N HN 0.480 nan 8.380 nan 0.000 0.451 314 A N 1.072 123.486 122.820 -0.677 0.000 2.316 314 A HA 0.370 4.690 4.320 -0.001 0.000 0.284 314 A C 0.282 177.699 177.584 -0.277 0.000 1.115 314 A CA -0.570 51.137 52.037 -0.550 0.000 0.812 314 A CB 0.611 19.100 19.000 -0.852 0.000 1.064 314 A HN 0.078 nan 8.150 nan 0.000 0.489 315 N N 0.557 119.196 118.700 -0.101 0.000 2.317 315 N HA 0.176 4.916 4.740 -0.001 0.000 0.245 315 N C 0.005 175.479 175.510 -0.060 0.000 1.294 315 N CA -0.203 52.817 53.050 -0.050 0.000 0.924 315 N CB 0.274 38.778 38.487 0.027 0.000 1.186 315 N HN 0.684 nan 8.380 nan 0.000 0.495 316 K N 0.820 121.192 120.400 -0.047 0.000 2.378 316 K HA -0.014 4.306 4.320 -0.001 0.000 0.288 316 K C -0.434 176.147 176.600 -0.032 0.000 1.057 316 K CA 0.247 56.463 56.287 -0.118 0.000 0.971 316 K CB -0.113 32.288 32.500 -0.164 0.000 0.975 316 K HN 0.557 nan 8.250 nan 0.000 0.475 317 H N 0.723 119.884 119.070 0.151 0.000 4.199 317 H HA -0.178 4.378 4.556 -0.000 0.000 0.124 317 H C -0.611 174.722 175.328 0.009 0.000 0.666 317 H CA 0.989 57.094 56.048 0.095 0.000 1.223 317 H CB -0.849 28.985 29.762 0.121 0.000 0.616 317 H HN 0.813 nan 8.280 nan 0.000 0.619 318 E N 3.114 123.405 120.200 0.152 0.000 2.059 318 E HA 0.133 4.482 4.350 -0.001 0.000 0.262 318 E C 0.442 177.208 176.600 0.276 0.000 1.230 318 E CA -0.067 56.436 56.400 0.171 0.000 0.951 318 E CB 0.367 30.168 29.700 0.168 0.000 1.038 318 E HN 0.233 nan 8.360 nan 0.000 0.425 319 R N 2.539 123.126 120.500 0.145 0.000 2.747 319 R HA 0.067 4.407 4.340 -0.001 0.000 0.278 319 R C 1.515 177.826 176.300 0.018 0.000 1.153 319 R CA -0.507 55.614 56.100 0.034 0.000 1.206 319 R CB 0.308 30.510 30.300 -0.163 0.000 1.161 319 R HN 0.551 nan 8.270 nan 0.000 0.589 320 L N 0.593 121.565 121.223 -0.420 0.000 2.017 320 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 320 L C 2.174 179.026 176.870 -0.030 0.000 1.073 320 L CA 1.378 56.012 54.840 -0.343 0.000 0.745 320 L CB -0.212 41.518 42.059 -0.548 0.000 0.894 320 L HN 0.585 nan 8.230 nan 0.000 0.432 321 I N -0.154 120.349 120.570 -0.111 0.000 2.614 321 I HA -0.251 3.919 4.170 -0.001 0.000 0.258 321 I C 2.156 178.228 176.117 -0.074 0.000 1.189 321 I CA 1.463 62.694 61.300 -0.114 0.000 1.462 321 I CB -0.233 37.724 38.000 -0.072 0.000 1.092 321 I HN 0.333 nan 8.210 nan 0.000 0.442 322 E N -1.156 119.049 120.200 0.008 0.000 2.158 322 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 322 E C 1.686 178.365 176.600 0.133 0.000 0.982 322 E CA 0.904 57.333 56.400 0.048 0.000 0.823 322 E CB -0.348 29.390 29.700 0.063 0.000 0.766 322 E HN 0.605 nan 8.360 nan 0.000 0.468 323 W N 1.807 123.109 121.300 0.003 0.000 2.332 323 W HA -0.237 4.422 4.660 -0.001 0.000 0.321 323 W C 1.981 178.460 176.519 -0.067 0.000 1.219 323 W CA 1.380 58.752 57.345 0.046 0.000 1.277 323 W CB -0.737 28.851 29.460 0.214 0.000 1.161 323 W HN -0.182 nan 8.180 nan 0.000 0.476 324 V N 1.468 121.238 119.914 -0.240 0.000 2.469 324 V HA -0.315 3.804 4.120 -0.001 0.000 0.251 324 V C 1.920 177.695 176.094 -0.532 0.000 1.064 324 V CA 2.351 64.244 62.300 -0.679 0.000 1.066 324 V CB -1.150 29.942 31.823 -1.219 0.000 0.667 324 V HN 0.072 nan 8.190 nan 0.000 0.461 325 D N -0.421 119.797 120.400 -0.304 0.000 2.264 325 D HA -0.113 4.526 4.640 -0.001 0.000 0.208 325 D C 2.251 178.467 176.300 -0.141 0.000 0.966 325 D CA 0.813 54.701 54.000 -0.186 0.000 0.864 325 D CB -0.220 40.526 40.800 -0.091 0.000 0.933 325 D HN 0.350 nan 8.370 nan 0.000 0.499 326 R N 0.713 121.132 120.500 -0.135 0.000 2.066 326 R HA 0.021 4.361 4.340 -0.001 0.000 0.224 326 R C 2.300 178.523 176.300 -0.128 0.000 1.122 326 R CA 0.617 56.667 56.100 -0.082 0.000 0.974 326 R CB 0.015 30.312 30.300 -0.003 0.000 0.871 326 R HN 0.298 nan 8.270 nan 0.000 0.435 327 I N -2.498 117.925 120.570 -0.246 0.000 3.228 327 I HA 0.307 4.476 4.170 -0.001 0.000 0.279 327 I C 0.673 176.654 176.117 -0.227 0.000 1.221 327 I CA 0.606 61.751 61.300 -0.259 0.000 1.458 327 I CB 0.099 37.844 38.000 -0.425 0.000 1.105 327 I HN 0.209 nan 8.210 nan 0.000 0.445 328 G N 0.682 109.309 108.800 -0.288 0.000 2.730 328 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.686 328 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.686 328 G C -0.536 174.218 174.900 -0.242 0.000 1.343 328 G CA -0.123 44.847 45.100 -0.217 0.000 0.826 328 G HN 0.442 nan 8.290 nan 0.000 0.582 329 W N 0.317 121.598 121.300 -0.032 0.000 2.519 329 W HA 0.196 4.856 4.660 -0.000 0.000 0.266 329 W C 2.379 179.002 176.519 0.174 0.000 1.253 329 W CA 0.999 58.393 57.345 0.083 0.000 1.274 329 W CB 0.017 29.507 29.460 0.050 0.000 1.114 329 W HN 0.831 nan 8.180 nan 0.000 0.596 330 E N 0.607 120.927 120.200 0.199 0.000 2.007 330 E HA -0.242 4.108 4.350 -0.001 0.000 0.203 330 E C 2.227 178.930 176.600 0.171 0.000 1.020 330 E CA 1.680 58.151 56.400 0.119 0.000 0.845 330 E CB -0.506 29.213 29.700 0.031 0.000 0.779 330 E HN 0.032 nan 8.360 nan 0.000 0.466 331 R N 0.114 120.657 120.500 0.072 0.000 2.103 331 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 331 R C 2.352 178.681 176.300 0.049 0.000 1.132 331 R CA 1.526 57.640 56.100 0.024 0.000 0.925 331 R CB -1.410 28.847 30.300 -0.072 0.000 0.842 331 R HN 0.222 nan 8.270 nan 0.000 0.430 332 F N 1.097 120.914 119.950 -0.221 0.000 2.104 332 F HA -0.389 4.138 4.527 -0.000 0.000 0.289 332 F C 2.291 178.111 175.800 0.032 0.000 1.115 332 F CA 2.139 59.998 58.000 -0.234 0.000 1.273 332 F CB -0.862 37.963 39.000 -0.291 0.000 0.933 332 F HN -0.046 nan 8.300 nan 0.000 0.517 333 F N 0.676 120.807 119.950 0.301 0.000 2.202 333 F HA -0.193 4.334 4.527 -0.001 0.000 0.301 333 F C 2.426 178.271 175.800 0.074 0.000 1.082 333 F CA 2.022 60.163 58.000 0.235 0.000 1.313 333 F CB -0.594 38.614 39.000 0.347 0.000 1.024 333 F HN 0.197 nan 8.300 nan 0.000 0.495 334 E N -0.680 119.657 120.200 0.228 0.000 2.072 334 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 334 E C 2.081 178.718 176.600 0.061 0.000 0.982 334 E CA 0.748 57.226 56.400 0.131 0.000 0.803 334 E CB -0.293 29.471 29.700 0.106 0.000 0.755 334 E HN 0.224 nan 8.360 nan 0.000 0.453 335 L N 1.040 122.274 121.223 0.019 0.000 2.072 335 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 335 L C 2.473 179.341 176.870 -0.003 0.000 1.079 335 L CA 1.981 56.841 54.840 0.034 0.000 0.752 335 L CB -0.745 41.371 42.059 0.095 0.000 0.906 335 L HN 0.189 nan 8.230 nan 0.000 0.436 336 T N -3.307 111.155 114.554 -0.153 0.000 3.148 336 T HA 0.245 4.595 4.350 -0.001 0.000 0.253 336 T C 1.215 175.879 174.700 -0.060 0.000 1.134 336 T CA 0.321 62.321 62.100 -0.166 0.000 1.051 336 T CB -0.556 68.045 68.868 -0.446 0.000 0.959 336 T HN 0.487 nan 8.240 nan 0.000 0.525 337 G N 1.249 110.046 108.800 -0.005 0.000 2.289 337 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.280 337 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.280 337 G C -0.275 174.699 174.900 0.123 0.000 1.089 337 G CA 0.106 45.248 45.100 0.070 0.000 0.939 337 G HN 0.634 nan 8.290 nan 0.000 0.499 338 L N -1.222 120.080 121.223 0.131 0.000 2.303 338 L HA 0.772 5.112 4.340 -0.001 0.000 0.266 338 L C 0.297 177.392 176.870 0.374 0.000 1.011 338 L CA -1.062 53.898 54.840 0.199 0.000 0.818 338 L CB 2.118 44.208 42.059 0.052 0.000 1.326 338 L HN 0.241 nan 8.230 nan 0.000 0.435 339 E N 0.593 121.015 120.200 0.370 0.000 2.176 339 E HA 0.311 4.661 4.350 -0.001 0.000 0.267 339 E C -1.568 175.272 176.600 0.400 0.000 0.893 339 E CA -0.711 55.891 56.400 0.337 0.000 0.761 339 E CB 1.715 31.526 29.700 0.185 0.000 1.133 339 E HN 0.303 nan 8.360 nan 0.000 0.409 340 F N 3.545 123.549 119.950 0.090 0.000 2.456 340 F HA 0.203 4.730 4.527 -0.001 0.000 0.358 340 F C 0.323 176.128 175.800 0.008 0.000 1.095 340 F CA 0.234 58.167 58.000 -0.112 0.000 1.216 340 F CB 0.782 39.551 39.000 -0.384 0.000 1.125 340 F HN 0.362 nan 8.300 nan 0.000 0.549 341 T N 1.416 115.772 114.554 -0.331 0.000 2.907 341 T HA 0.293 4.642 4.350 -0.001 0.000 0.290 341 T C 0.419 174.941 174.700 -0.297 0.000 1.066 341 T CA -0.516 61.521 62.100 -0.105 0.000 1.012 341 T CB 1.607 70.569 68.868 0.155 0.000 1.184 341 T HN 0.540 nan 8.240 nan 0.000 0.522 342 Q N 0.083 119.838 119.800 -0.074 0.000 2.364 342 Q HA -0.137 4.203 4.340 -0.001 0.000 0.209 342 Q C 1.232 177.115 176.000 -0.195 0.000 0.977 342 Q CA 1.947 57.666 55.803 -0.141 0.000 0.885 342 Q CB -1.187 27.483 28.738 -0.113 0.000 0.941 342 Q HN 0.890 nan 8.270 nan 0.000 0.464 343 H N 0.106 119.066 119.070 -0.184 0.000 2.489 343 H HA -0.017 4.538 4.556 -0.001 0.000 0.295 343 H C 0.920 176.141 175.328 -0.178 0.000 1.082 343 H CA 1.467 57.435 56.048 -0.133 0.000 1.295 343 H CB -0.008 29.698 29.762 -0.093 0.000 1.380 343 H HN 0.264 nan 8.280 nan 0.000 0.548 344 L N 0.432 121.523 121.223 -0.221 0.000 2.693 344 L HA 0.173 4.513 4.340 -0.001 0.000 0.235 344 L C -0.106 176.630 176.870 -0.223 0.000 1.127 344 L CA -0.234 54.434 54.840 -0.286 0.000 0.914 344 L CB 0.568 42.346 42.059 -0.467 0.000 1.193 344 L HN 0.147 nan 8.230 nan 0.000 0.502 345 I N 1.116 121.591 120.570 -0.158 0.000 2.406 345 I HA 0.042 4.212 4.170 -0.001 0.000 0.293 345 I C 0.238 176.335 176.117 -0.033 0.000 1.101 345 I CA -0.088 61.197 61.300 -0.026 0.000 1.334 345 I CB -0.007 37.998 38.000 0.008 0.000 1.421 345 I HN 0.029 nan 8.210 nan 0.000 0.513 346 D N 6.466 126.853 120.400 -0.022 0.000 2.506 346 D HA -0.077 4.563 4.640 -0.001 0.000 0.234 346 D C 0.390 176.698 176.300 0.013 0.000 1.143 346 D CA 0.575 54.573 54.000 -0.003 0.000 0.871 346 D CB 0.867 41.666 40.800 -0.002 0.000 1.190 346 D HN 0.666 nan 8.370 nan 0.000 0.459 347 D N 1.450 121.873 120.400 0.038 0.000 2.563 347 D HA -0.079 4.560 4.640 -0.001 0.000 0.256 347 D C -0.077 176.254 176.300 0.052 0.000 1.400 347 D CA -0.477 53.537 54.000 0.023 0.000 0.800 347 D CB -1.355 39.442 40.800 -0.005 0.000 1.145 347 D HN 0.283 nan 8.370 nan 0.000 0.501 348 Y N 2.333 122.604 120.300 -0.049 0.000 2.525 348 Y HA 0.186 4.735 4.550 -0.001 0.000 0.337 348 Y C 1.721 177.590 175.900 -0.050 0.000 1.248 348 Y CA -0.404 57.666 58.100 -0.051 0.000 1.882 348 Y CB 0.120 38.551 38.460 -0.048 0.000 1.811 348 Y HN -0.170 nan 8.280 nan 0.000 0.434 349 R N 2.757 123.116 120.500 -0.236 0.000 2.154 349 R HA -0.226 4.113 4.340 -0.001 0.000 0.248 349 R C 1.840 177.997 176.300 -0.238 0.000 1.155 349 R CA 2.155 58.136 56.100 -0.199 0.000 0.979 349 R CB -0.565 29.638 30.300 -0.163 0.000 0.869 349 R HN 0.845 nan 8.270 nan 0.000 0.452 350 I N -0.264 120.064 120.570 -0.402 0.000 2.716 350 I HA -0.070 4.100 4.170 -0.001 0.000 0.259 350 I C -0.171 175.819 176.117 -0.213 0.000 1.172 350 I CA 0.528 61.645 61.300 -0.305 0.000 1.478 350 I CB 0.069 37.851 38.000 -0.364 0.000 1.104 350 I HN 0.079 nan 8.210 nan 0.000 0.439 351 T N 4.374 118.821 114.554 -0.178 0.000 2.916 351 T HA 0.174 4.523 4.350 -0.001 0.000 0.303 351 T C -2.179 172.425 174.700 -0.159 0.000 1.025 351 T CA -0.718 61.323 62.100 -0.097 0.000 1.142 351 T CB 0.521 69.415 68.868 0.044 0.000 0.947 351 T HN 0.226 nan 8.240 nan 0.000 0.544 352 P HA 0.240 nan 4.420 nan 0.000 0.290 352 P C 0.204 177.290 177.300 -0.358 0.000 1.275 352 P CA -0.806 62.022 63.100 -0.453 0.000 0.841 352 P CB 0.922 31.969 31.700 -1.089 0.000 1.042 353 Y N 2.948 123.068 120.300 -0.299 0.000 2.114 353 Y HA -0.307 4.243 4.550 -0.001 0.000 0.282 353 Y C 2.119 177.902 175.900 -0.195 0.000 1.165 353 Y CA 2.076 60.073 58.100 -0.172 0.000 1.148 353 Y CB -0.874 37.541 38.460 -0.075 0.000 0.972 353 Y HN 0.313 nan 8.280 nan 0.000 0.504 354 F N -1.394 118.598 119.950 0.070 0.000 2.271 354 F HA -0.292 4.234 4.527 -0.001 0.000 0.302 354 F C 1.948 177.428 175.800 -0.533 0.000 1.063 354 F CA 1.242 59.154 58.000 -0.146 0.000 1.362 354 F CB -1.973 36.955 39.000 -0.120 0.000 1.060 354 F HN 0.216 nan 8.300 nan 0.000 0.521 355 Y N 2.520 122.473 120.300 -0.579 0.000 2.352 355 Y HA -0.083 4.466 4.550 -0.001 0.000 0.292 355 Y C 2.467 178.163 175.900 -0.340 0.000 1.136 355 Y CA 0.769 58.534 58.100 -0.558 0.000 1.227 355 Y CB -0.906 37.356 38.460 -0.331 0.000 0.991 355 Y HN 0.249 nan 8.280 nan 0.000 0.545 356 S N -0.926 114.419 115.700 -0.591 0.000 2.515 356 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 356 S C 1.310 175.680 174.600 -0.384 0.000 0.987 356 S CA 1.038 58.885 58.200 -0.587 0.000 0.936 356 S CB -0.328 62.476 63.200 -0.660 0.000 0.766 356 S HN 0.659 nan 8.310 nan 0.000 0.528 357 E N -0.076 119.960 120.200 -0.273 0.000 2.481 357 E HA 0.270 4.620 4.350 -0.001 0.000 0.198 357 E C -0.718 175.966 176.600 0.140 0.000 1.027 357 E CA -0.339 56.031 56.400 -0.050 0.000 0.900 357 E CB 0.229 29.961 29.700 0.053 0.000 0.993 357 E HN 0.394 nan 8.360 nan 0.000 0.482 358 F N 1.170 121.084 119.950 -0.059 0.000 2.371 358 F HA 0.294 4.821 4.527 -0.001 0.000 0.329 358 F C 0.944 176.713 175.800 -0.051 0.000 1.107 358 F CA -1.460 56.538 58.000 -0.003 0.000 1.137 358 F CB 0.614 39.682 39.000 0.114 0.000 1.214 358 F HN -0.224 nan 8.300 nan 0.000 0.536 359 R N 1.948 122.550 120.500 0.170 0.000 2.608 359 R HA 0.468 4.808 4.340 -0.001 0.000 0.277 359 R C -0.346 176.015 176.300 0.102 0.000 1.341 359 R CA -0.206 55.945 56.100 0.085 0.000 1.199 359 R CB -0.241 30.088 30.300 0.048 0.000 1.156 359 R HN 0.650 nan 8.270 nan 0.000 0.558 360 A N 3.120 125.998 122.820 0.097 0.000 3.074 360 A HA 0.192 4.512 4.320 -0.001 0.000 0.251 360 A C -0.206 177.429 177.584 0.085 0.000 1.695 360 A CA 0.100 52.215 52.037 0.130 0.000 1.343 360 A CB -0.081 19.003 19.000 0.140 0.000 1.078 360 A HN 0.575 nan 8.150 nan 0.000 0.644 361 S N -1.281 114.468 115.700 0.082 0.000 2.597 361 S HA 0.362 4.831 4.470 -0.001 0.000 0.274 361 S C 0.668 175.321 174.600 0.089 0.000 1.132 361 S CA 0.303 58.539 58.200 0.059 0.000 0.835 361 S CB 0.570 63.788 63.200 0.032 0.000 1.092 361 S HN 0.925 nan 8.310 nan 0.000 0.457 362 T N 0.148 114.729 114.554 0.046 0.000 3.129 362 T HA 0.205 4.555 4.350 -0.001 0.000 0.251 362 T C 0.579 175.174 174.700 -0.175 0.000 1.117 362 T CA 0.327 62.446 62.100 0.031 0.000 1.034 362 T CB -0.256 68.603 68.868 -0.014 0.000 0.968 362 T HN 0.524 nan 8.240 nan 0.000 0.526 363 Q N 1.297 121.029 119.800 -0.113 0.000 2.389 363 Q HA 0.530 4.869 4.340 -0.001 0.000 0.244 363 Q C -1.003 174.924 176.000 -0.121 0.000 1.056 363 Q CA -0.778 54.904 55.803 -0.202 0.000 0.908 363 Q CB -0.248 28.431 28.738 -0.098 0.000 1.273 363 Q HN 0.673 nan 8.270 nan 0.000 0.471 364 F N 0.015 119.822 119.950 -0.237 0.000 2.773 364 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 364 F C -1.574 173.991 175.800 -0.390 0.000 1.160 364 F CA -1.466 56.376 58.000 -0.264 0.000 0.920 364 F CB 1.118 39.953 39.000 -0.274 0.000 1.323 364 F HN 0.019 nan 8.300 nan 0.000 0.457 365 K N 0.845 121.244 120.400 -0.002 0.000 2.118 365 K HA 0.410 4.730 4.320 -0.001 0.000 0.254 365 K C -1.329 175.285 176.600 0.024 0.000 0.961 365 K CA -0.562 55.660 56.287 -0.107 0.000 0.876 365 K CB 1.610 34.105 32.500 -0.008 0.000 1.077 365 K HN 0.656 nan 8.250 nan 0.000 0.440 366 W N 0.000 121.408 121.300 0.181 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 366 W CA 0.000 57.447 57.345 0.170 0.000 1.226 366 W CB 0.000 29.529 29.460 0.115 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535