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 3al8_1_A DATA FIRST_RESID 19 DATA SEQUENCE GFPEDSEPIS IXXXXXTKQY PVFVGHXXXX XXXXRHRLDI QMIMIMNRTL DATA SEQUENCE YVAARDHIYT VDIDTSHTEE IYCSKKLTWK SRQADVDTcR MKGKHKDEcH DATA SEQUENCE NFIKVLLKKN DDTLFVcGTN AFNPScRNYR VDTLETFGDE FSGMARCPYD DATA SEQUENCE AKHANIALFA DGKLYSATVT DFLAIDAVIY RSLGDSPTLR TVKHDSKWLK DATA SEQUENCE EPYFVQAVDY GDYIYFFFRE IAVEYNTMGK VVFPRVAQVc KNDMGGSQRV DATA SEQUENCE LEKQWTSFLK ARLNcSVPGD SHFYFNILQA VTDVIRINGR DVVLATFSTP DATA SEQUENCE YNSIPGSAVc AYDMLDIANV FTGRFKEQKS PDSTWTPVPD ERVPKPRPGC DATA SEQUENCE cAGSSSLEKY ATSNEFPDDT LNFIKTHPLM DEAVPSIINR PWFLRTMVRY DATA SEQUENCE RLTKIAVDNA AGPYQNHTVV FLGSEKGIIL KFLARIGSSG FLNGSLFLEE DATA SEQUENCE MNVYNPEKcS YDGVEDKRIM GMQLDRASGS LYVAFSTcVI KVPLGRcERH DATA SEQUENCE GKcKKTcIAS RDPYcGWVRE SGScAHLSPL SRLTFEQDIE RGNTDGLGDc 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 19 G C 0.000 174.913 174.900 0.021 0.000 0.946 19 G CA 0.000 45.104 45.100 0.007 0.000 0.502 20 F N 4.652 124.550 119.950 -0.087 0.000 2.404 20 F HA 0.563 5.091 4.527 0.000 0.000 0.358 20 F C -1.441 174.314 175.800 -0.074 0.000 1.120 20 F CA -2.408 55.537 58.000 -0.092 0.000 1.144 20 F CB 0.851 39.762 39.000 -0.148 0.000 1.133 20 F HN -0.114 nan 8.300 nan 0.000 0.495 21 P HA -0.156 nan 4.420 nan 0.000 0.259 21 P C -0.573 176.722 177.300 -0.009 0.000 1.155 21 P CA 0.340 63.352 63.100 -0.146 0.000 0.759 21 P CB 0.381 31.925 31.700 -0.260 0.000 0.753 22 E N 2.145 122.338 120.200 -0.012 0.000 2.398 22 E HA -0.007 4.344 4.350 0.000 0.000 0.263 22 E C -0.445 176.146 176.600 -0.015 0.000 1.046 22 E CA -0.194 56.211 56.400 0.008 0.000 0.908 22 E CB 0.129 29.829 29.700 0.000 0.000 0.963 22 E HN 0.257 nan 8.360 nan 0.000 0.431 23 D N 2.270 122.670 120.400 -0.000 0.000 2.389 23 D HA 0.032 4.672 4.640 0.000 0.000 0.263 23 D C -0.535 175.765 176.300 0.001 0.000 1.255 23 D CA 0.307 54.291 54.000 -0.026 0.000 0.914 23 D CB 0.197 41.000 40.800 0.006 0.000 1.116 23 D HN 0.426 nan 8.370 nan 0.000 0.502 24 S N 2.164 117.843 115.700 -0.034 0.000 2.600 24 S HA 0.281 4.751 4.470 0.000 0.000 0.265 24 S C 0.348 175.104 174.600 0.260 0.000 1.325 24 S CA -0.856 57.384 58.200 0.066 0.000 1.002 24 S CB 1.591 64.805 63.200 0.024 0.000 0.921 24 S HN 0.379 nan 8.310 nan 0.000 0.554 25 E N 1.316 121.660 120.200 0.241 0.000 2.242 25 E HA 0.518 4.868 4.350 0.000 0.000 0.275 25 E C -2.453 174.202 176.600 0.092 0.000 1.002 25 E CA -2.361 54.169 56.400 0.217 0.000 0.841 25 E CB 0.852 30.610 29.700 0.096 0.000 1.109 25 E HN 0.506 nan 8.360 nan 0.000 0.394 26 P HA 0.104 nan 4.420 nan 0.000 0.274 26 P C 0.454 177.589 177.300 -0.274 0.000 1.231 26 P CA 0.056 62.697 63.100 -0.764 0.000 0.790 26 P CB 0.962 32.158 31.700 -0.840 0.000 0.951 27 I N 0.362 120.804 120.570 -0.213 0.000 2.113 27 I HA -0.177 3.993 4.170 0.000 0.000 0.238 27 I C 1.489 177.581 176.117 -0.042 0.000 1.070 27 I CA 1.609 62.861 61.300 -0.080 0.000 1.332 27 I CB -0.386 37.586 38.000 -0.046 0.000 1.044 27 I HN 0.442 nan 8.210 nan 0.000 0.402 28 S N 0.096 115.784 115.700 -0.020 0.000 2.687 28 S HA 0.480 4.950 4.470 0.000 0.000 0.283 28 S C -0.218 174.397 174.600 0.025 0.000 1.170 28 S CA -0.809 57.427 58.200 0.061 0.000 1.008 28 S CB 2.183 65.518 63.200 0.224 0.000 1.026 28 S HN 0.141 nan 8.310 nan 0.000 0.541 36 K N 1.463 121.864 120.400 0.001 0.000 2.267 36 K HA 0.735 5.055 4.320 0.000 0.000 0.282 36 K C 0.092 176.613 176.600 -0.132 0.000 1.078 36 K CA 0.387 56.673 56.287 -0.002 0.000 0.903 36 K CB 0.103 32.745 32.500 0.237 0.000 1.111 36 K HN 1.513 nan 8.250 nan 0.000 0.475 37 Q N 1.958 121.528 119.800 -0.384 0.000 2.248 37 Q HA 0.413 4.753 4.340 0.000 0.000 0.324 37 Q C -0.385 175.470 176.000 -0.241 0.000 0.867 37 Q CA -0.521 55.142 55.803 -0.233 0.000 1.101 37 Q CB -0.565 28.058 28.738 -0.192 0.000 1.328 37 Q HN 0.758 nan 8.270 nan 0.000 0.408 38 Y N 0.162 120.454 120.300 -0.013 0.000 2.282 38 Y HA 0.561 5.111 4.550 0.000 0.000 0.335 38 Y C -1.809 174.094 175.900 0.005 0.000 1.335 38 Y CA -2.588 55.507 58.100 -0.008 0.000 1.529 38 Y CB 0.277 38.728 38.460 -0.015 0.000 1.429 38 Y HN 0.183 nan 8.280 nan 0.000 0.563 39 P HA 0.176 nan 4.420 nan 0.000 0.271 39 P C -1.269 176.115 177.300 0.140 0.000 1.216 39 P CA -0.020 63.166 63.100 0.144 0.000 0.776 39 P CB 0.749 32.544 31.700 0.157 0.000 0.881 40 V N 3.490 123.463 119.914 0.098 0.000 2.789 40 V HA 0.478 4.598 4.120 0.000 0.000 0.311 40 V C -0.753 175.398 176.094 0.095 0.000 1.073 40 V CA -0.625 61.728 62.300 0.088 0.000 0.921 40 V CB 1.882 33.716 31.823 0.018 0.000 1.009 40 V HN 0.408 nan 8.190 nan 0.000 0.426 41 F N 5.143 125.066 119.950 -0.045 0.000 2.426 41 F HA 0.648 5.175 4.527 0.000 0.000 0.348 41 F C 0.438 176.177 175.800 -0.101 0.000 1.124 41 F CA -0.648 57.292 58.000 -0.101 0.000 1.008 41 F CB 1.833 40.777 39.000 -0.093 0.000 1.139 41 F HN 0.265 nan 8.300 nan 0.000 0.452 42 V N 3.284 122.755 119.914 -0.739 0.000 3.477 42 V HA 0.612 4.732 4.120 0.000 0.000 0.297 42 V C 1.010 176.596 176.094 -0.847 0.000 1.433 42 V CA 0.492 62.390 62.300 -0.671 0.000 1.052 42 V CB -0.138 31.506 31.823 -0.297 0.000 0.895 42 V HN 1.365 nan 8.190 nan 0.000 0.438 43 G N -0.170 107.941 108.800 -1.148 0.000 2.784 43 G HA2 -0.226 3.734 3.960 0.000 0.000 0.204 43 G HA3 -0.226 3.734 3.960 0.000 0.000 0.204 43 G C 0.385 175.209 174.900 -0.128 0.000 1.300 43 G CA 0.206 44.919 45.100 -0.645 0.000 0.863 43 G HN 0.697 nan 8.290 nan 0.000 0.541 54 H N 2.223 121.237 119.070 -0.095 0.000 2.495 54 H HA 0.379 4.935 4.556 0.000 0.000 0.350 54 H C 0.176 175.597 175.328 0.156 0.000 1.202 54 H CA -0.514 55.549 56.048 0.025 0.000 1.322 54 H CB 0.791 30.562 29.762 0.014 0.000 1.544 54 H HN 0.382 nan 8.280 nan 0.000 0.565 55 R N 0.594 121.294 120.500 0.333 0.000 2.697 55 R HA -0.055 4.285 4.340 0.000 0.000 0.265 55 R C 0.714 177.127 176.300 0.188 0.000 1.009 55 R CA -0.079 56.171 56.100 0.251 0.000 1.099 55 R CB 0.463 30.841 30.300 0.130 0.000 0.965 55 R HN 0.321 nan 8.270 nan 0.000 0.428 56 L N 1.313 122.625 121.223 0.148 0.000 2.408 56 L HA 0.068 4.409 4.340 0.000 0.000 0.215 56 L C -0.110 176.858 176.870 0.164 0.000 1.081 56 L CA 0.805 55.712 54.840 0.112 0.000 0.840 56 L CB -0.184 41.877 42.059 0.005 0.000 1.002 56 L HN 0.656 nan 8.230 nan 0.000 0.468 57 D N 0.504 120.998 120.400 0.157 0.000 2.697 57 D HA -0.224 4.416 4.640 0.000 0.000 0.235 57 D C -0.021 176.415 176.300 0.226 0.000 1.167 57 D CA 0.604 54.730 54.000 0.209 0.000 0.656 57 D CB -1.319 39.690 40.800 0.348 0.000 1.025 57 D HN 0.169 nan 8.370 nan 0.000 0.419 58 I N 0.698 121.374 120.570 0.177 0.000 2.752 58 I HA -0.145 4.025 4.170 0.000 0.000 0.289 58 I C 1.765 177.973 176.117 0.152 0.000 1.197 58 I CA 0.414 61.822 61.300 0.181 0.000 1.432 58 I CB 0.645 38.740 38.000 0.159 0.000 1.359 58 I HN 0.084 nan 8.210 nan 0.000 0.571 59 Q N 6.549 126.441 119.800 0.153 0.000 2.402 59 Q HA 0.306 4.646 4.340 0.000 0.000 0.231 59 Q C -0.036 176.014 176.000 0.084 0.000 0.888 59 Q CA 0.640 56.508 55.803 0.109 0.000 0.938 59 Q CB 0.937 29.746 28.738 0.118 0.000 1.086 59 Q HN 0.788 nan 8.270 nan 0.000 0.543 60 M N -0.828 118.830 119.600 0.097 0.000 2.569 60 M HA 0.448 4.928 4.480 0.000 0.000 0.287 60 M C -1.644 174.713 176.300 0.094 0.000 1.130 60 M CA -0.744 54.602 55.300 0.078 0.000 0.885 60 M CB 1.691 34.331 32.600 0.066 0.000 1.759 60 M HN -0.038 nan 8.290 nan 0.000 0.515 61 I N -0.091 120.524 120.570 0.075 0.000 2.863 61 I HA 0.936 5.106 4.170 0.000 0.000 0.311 61 I C -1.100 175.064 176.117 0.079 0.000 1.026 61 I CA -0.960 60.389 61.300 0.083 0.000 1.077 61 I CB 2.392 40.427 38.000 0.059 0.000 1.262 61 I HN 0.971 nan 8.210 nan 0.000 0.461 62 M N 3.441 123.103 119.600 0.104 0.000 2.603 62 M HA 0.591 5.071 4.480 0.000 0.000 0.275 62 M C -2.012 174.382 176.300 0.157 0.000 1.226 62 M CA -0.332 55.030 55.300 0.104 0.000 0.870 62 M CB 3.133 35.772 32.600 0.066 0.000 1.716 62 M HN 0.570 nan 8.290 nan 0.000 0.482 63 I N 2.771 123.423 120.570 0.137 0.000 2.478 63 I HA 0.455 4.625 4.170 0.000 0.000 0.287 63 I C -1.446 174.768 176.117 0.162 0.000 1.042 63 I CA -0.581 60.821 61.300 0.170 0.000 1.067 63 I CB 2.113 40.183 38.000 0.117 0.000 1.233 63 I HN 0.628 nan 8.210 nan 0.000 0.431 64 M N 4.684 124.436 119.600 0.253 0.000 2.456 64 M HA 0.444 4.924 4.480 0.000 0.000 0.324 64 M C 0.567 176.976 176.300 0.181 0.000 1.124 64 M CA 0.040 55.453 55.300 0.188 0.000 0.959 64 M CB 1.463 34.156 32.600 0.154 0.000 1.692 64 M HN 0.667 nan 8.290 nan 0.000 0.444 65 N N 1.109 119.880 118.700 0.119 0.000 2.158 65 N HA -0.273 4.467 4.740 0.000 0.000 0.156 65 N C -0.149 175.410 175.510 0.083 0.000 0.401 65 N CA 2.214 55.319 53.050 0.092 0.000 1.448 65 N CB -0.201 38.341 38.487 0.092 0.000 1.330 65 N HN 0.693 nan 8.380 nan 0.000 0.408 66 R N -0.192 120.352 120.500 0.074 0.000 2.615 66 R HA 0.275 4.615 4.340 0.000 0.000 0.448 66 R C -0.654 175.660 176.300 0.023 0.000 1.009 66 R CA 0.539 56.672 56.100 0.055 0.000 1.111 66 R CB 0.148 30.476 30.300 0.046 0.000 1.461 66 R HN 0.670 nan 8.270 nan 0.000 0.587 67 T N -1.690 112.874 114.554 0.015 0.000 2.861 67 T HA 0.497 4.847 4.350 0.000 0.000 0.287 67 T C -0.371 174.258 174.700 -0.118 0.000 1.003 67 T CA -0.823 61.213 62.100 -0.107 0.000 0.977 67 T CB 2.201 70.936 68.868 -0.222 0.000 0.996 67 T HN 0.024 nan 8.240 nan 0.000 0.448 68 L N 3.775 124.863 121.223 -0.225 0.000 2.260 68 L HA 0.508 4.848 4.340 0.000 0.000 0.289 68 L C -1.332 175.403 176.870 -0.225 0.000 1.057 68 L CA -0.576 54.146 54.840 -0.198 0.000 0.811 68 L CB -0.153 41.658 42.059 -0.413 0.000 1.184 68 L HN 0.706 nan 8.230 nan 0.000 0.429 69 Y N 4.026 124.287 120.300 -0.066 0.000 2.308 69 Y HA 0.492 5.043 4.550 0.000 0.000 0.329 69 Y C 0.137 176.045 175.900 0.014 0.000 1.111 69 Y CA -0.664 57.428 58.100 -0.013 0.000 1.179 69 Y CB 1.518 39.989 38.460 0.018 0.000 1.201 69 Y HN 0.268 nan 8.280 nan 0.000 0.483 70 V N 3.713 123.752 119.914 0.208 0.000 2.276 70 V HA 0.426 4.547 4.120 0.000 0.000 0.268 70 V C 0.036 176.312 176.094 0.303 0.000 1.032 70 V CA -1.075 61.373 62.300 0.247 0.000 0.810 70 V CB 0.427 32.438 31.823 0.313 0.000 1.060 70 V HN 0.888 nan 8.190 nan 0.000 0.446 71 A N 3.602 126.557 122.820 0.224 0.000 2.451 71 A HA 0.802 5.122 4.320 0.000 0.000 0.266 71 A C 0.579 178.289 177.584 0.210 0.000 1.119 71 A CA 0.821 52.970 52.037 0.186 0.000 0.786 71 A CB 0.342 19.415 19.000 0.122 0.000 1.061 71 A HN 1.213 nan 8.150 nan 0.000 0.503 72 A N 2.821 125.781 122.820 0.234 0.000 3.502 72 A HA 0.794 5.114 4.320 0.000 0.000 0.264 72 A C 0.159 177.868 177.584 0.208 0.000 1.099 72 A CA -0.612 51.586 52.037 0.269 0.000 0.690 72 A CB 0.346 19.565 19.000 0.364 0.000 1.449 72 A HN 0.899 nan 8.150 nan 0.000 0.700 73 R N 0.110 120.724 120.500 0.191 0.000 2.298 73 R HA 0.341 4.681 4.340 0.000 0.000 0.310 73 R C -0.757 175.525 176.300 -0.031 0.000 1.068 73 R CA 0.598 56.635 56.100 -0.106 0.000 0.957 73 R CB -0.011 30.153 30.300 -0.226 0.000 1.003 73 R HN 0.643 nan 8.270 nan 0.000 0.454 74 D N 1.064 121.320 120.400 -0.239 0.000 3.028 74 D HA -0.230 4.410 4.640 0.000 0.000 0.211 74 D C -0.779 175.228 176.300 -0.488 0.000 1.136 74 D CA 1.867 55.677 54.000 -0.317 0.000 0.987 74 D CB -0.807 39.828 40.800 -0.275 0.000 1.128 74 D HN 0.707 nan 8.370 nan 0.000 0.406 75 H N -1.633 117.380 119.070 -0.095 0.000 2.977 75 H HA 0.739 5.295 4.556 0.000 0.000 0.350 75 H C -0.184 175.064 175.328 -0.132 0.000 1.238 75 H CA -0.669 55.270 56.048 -0.181 0.000 1.124 75 H CB 1.543 31.018 29.762 -0.478 0.000 1.866 75 H HN -0.146 nan 8.280 nan 0.000 0.550 76 I N 2.179 122.721 120.570 -0.048 0.000 2.468 76 I HA 0.223 4.394 4.170 0.000 0.000 0.285 76 I C -1.143 174.944 176.117 -0.050 0.000 1.039 76 I CA -0.592 60.724 61.300 0.027 0.000 1.074 76 I CB 1.062 39.102 38.000 0.067 0.000 1.228 76 I HN 0.414 nan 8.210 nan 0.000 0.436 77 Y N 3.607 124.005 120.300 0.164 0.000 2.352 77 Y HA 0.544 5.094 4.550 0.000 0.000 0.326 77 Y C 0.891 176.761 175.900 -0.049 0.000 1.166 77 Y CA -0.576 57.590 58.100 0.111 0.000 1.182 77 Y CB 1.764 40.380 38.460 0.260 0.000 1.216 77 Y HN 0.477 nan 8.280 nan 0.000 0.474 78 T N -1.049 113.503 114.554 -0.003 0.000 2.908 78 T HA 0.797 5.147 4.350 0.000 0.000 0.290 78 T C -1.214 173.323 174.700 -0.272 0.000 1.034 78 T CA -0.864 61.087 62.100 -0.247 0.000 1.010 78 T CB 1.503 70.142 68.868 -0.382 0.000 1.068 78 T HN 0.351 nan 8.240 nan 0.000 0.481 79 V N 1.900 121.597 119.914 -0.361 0.000 2.531 79 V HA 0.347 4.467 4.120 0.000 0.000 0.301 79 V C -0.445 175.514 176.094 -0.225 0.000 1.034 79 V CA -0.908 61.201 62.300 -0.319 0.000 0.865 79 V CB 1.811 33.356 31.823 -0.464 0.000 0.995 79 V HN 0.988 nan 8.190 nan 0.000 0.424 80 D N 4.373 124.695 120.400 -0.130 0.000 2.344 80 D HA 0.243 4.883 4.640 0.000 0.000 0.253 80 D C 1.253 177.537 176.300 -0.027 0.000 1.255 80 D CA 0.182 54.136 54.000 -0.076 0.000 0.894 80 D CB 1.337 42.110 40.800 -0.045 0.000 1.067 80 D HN 0.445 nan 8.370 nan 0.000 0.492 81 I N 1.887 122.449 120.570 -0.013 0.000 2.194 81 I HA -0.295 3.875 4.170 0.000 0.000 0.246 81 I C 1.762 178.010 176.117 0.217 0.000 1.093 81 I CA 1.169 62.520 61.300 0.085 0.000 1.355 81 I CB 0.021 38.075 38.000 0.091 0.000 1.046 81 I HN 0.309 nan 8.210 nan 0.000 0.413 82 D N -0.056 120.418 120.400 0.123 0.000 2.234 82 D HA -0.051 4.589 4.640 0.000 0.000 0.205 82 D C 0.841 177.112 176.300 -0.050 0.000 0.962 82 D CA 0.685 54.742 54.000 0.095 0.000 0.855 82 D CB -0.312 40.522 40.800 0.055 0.000 0.951 82 D HN 0.264 nan 8.370 nan 0.000 0.500 83 T N 2.590 117.121 114.554 -0.039 0.000 2.708 83 T HA 0.024 4.374 4.350 0.000 0.000 0.271 83 T C 0.521 175.118 174.700 -0.173 0.000 0.985 83 T CA -0.052 62.001 62.100 -0.078 0.000 1.229 83 T CB -0.126 68.722 68.868 -0.033 0.000 0.934 83 T HN 0.099 nan 8.240 nan 0.000 0.522 84 S N 5.036 120.586 115.700 -0.251 0.000 3.689 84 S HA -0.148 4.322 4.470 0.000 0.000 0.439 84 S C 0.530 174.962 174.600 -0.281 0.000 1.025 84 S CA -0.462 57.502 58.200 -0.392 0.000 1.576 84 S CB -0.614 62.466 63.200 -0.200 0.000 0.965 84 S HN 0.702 nan 8.310 nan 0.000 0.578 85 H N 2.392 121.493 119.070 0.052 0.000 3.257 85 H HA 0.077 4.633 4.556 0.000 0.000 0.256 85 H C 0.953 176.323 175.328 0.071 0.000 0.885 85 H CA 0.687 56.778 56.048 0.072 0.000 1.406 85 H CB -0.452 29.358 29.762 0.080 0.000 1.506 85 H HN 0.722 nan 8.280 nan 0.000 0.527 86 T N 0.494 115.141 114.554 0.154 0.000 2.906 86 T HA 0.068 4.419 4.350 0.000 0.000 0.283 86 T C 1.580 176.357 174.700 0.128 0.000 1.098 86 T CA -0.068 62.103 62.100 0.119 0.000 0.960 86 T CB 1.470 70.397 68.868 0.097 0.000 1.776 86 T HN 0.595 nan 8.240 nan 0.000 0.594 87 E N 0.735 121.000 120.200 0.108 0.000 2.013 87 E HA -0.082 4.268 4.350 0.000 0.000 0.202 87 E C 0.544 177.188 176.600 0.073 0.000 1.018 87 E CA 1.684 58.132 56.400 0.080 0.000 0.834 87 E CB -0.257 29.481 29.700 0.064 0.000 0.770 87 E HN 0.629 nan 8.360 nan 0.000 0.459 88 E N -0.333 119.919 120.200 0.086 0.000 2.242 88 E HA 0.310 4.661 4.350 0.000 0.000 0.275 88 E C -0.439 176.199 176.600 0.063 0.000 1.002 88 E CA -0.563 55.821 56.400 -0.026 0.000 0.841 88 E CB 1.140 30.665 29.700 -0.291 0.000 1.109 88 E HN 0.227 nan 8.360 nan 0.000 0.394 89 I N 3.552 124.155 120.570 0.056 0.000 2.371 89 I HA 0.108 4.278 4.170 0.000 0.000 0.290 89 I C -0.573 175.609 176.117 0.109 0.000 1.028 89 I CA -0.140 61.243 61.300 0.137 0.000 1.345 89 I CB 0.238 38.318 38.000 0.133 0.000 1.407 89 I HN 0.383 nan 8.210 nan 0.000 0.501 90 Y N 4.668 125.039 120.300 0.118 0.000 2.387 90 Y HA 0.239 4.789 4.550 0.000 0.000 0.330 90 Y C 0.494 176.450 175.900 0.094 0.000 1.133 90 Y CA -0.489 57.697 58.100 0.143 0.000 1.152 90 Y CB 1.442 39.954 38.460 0.086 0.000 1.215 90 Y HN 0.537 nan 8.280 nan 0.000 0.466 91 C N 3.729 123.228 119.300 0.331 0.000 2.667 91 C HA 0.114 4.575 4.460 0.000 0.000 0.392 91 C C 1.711 176.794 174.990 0.154 0.000 1.332 91 C CA 0.413 59.576 59.018 0.242 0.000 1.594 91 C CB -1.505 26.469 27.740 0.390 0.000 2.345 91 C HN 1.065 nan 8.230 nan 0.000 0.594 92 S N 4.725 120.452 115.700 0.046 0.000 2.436 92 S HA 0.007 4.477 4.470 0.000 0.000 0.208 92 S C 0.839 175.459 174.600 0.034 0.000 1.063 92 S CA 1.193 59.405 58.200 0.020 0.000 1.120 92 S CB 0.024 63.197 63.200 -0.045 0.000 1.053 92 S HN 0.873 nan 8.310 nan 0.000 0.407 93 K N 0.845 121.248 120.400 0.006 0.000 2.132 93 K HA 0.570 4.890 4.320 0.000 0.000 0.241 93 K C -0.304 176.329 176.600 0.053 0.000 1.000 93 K CA -0.520 55.783 56.287 0.027 0.000 0.911 93 K CB 1.116 33.621 32.500 0.008 0.000 1.093 93 K HN 0.274 nan 8.250 nan 0.000 0.460 94 K N 0.371 120.810 120.400 0.064 0.000 2.349 94 K HA 0.684 5.004 4.320 0.000 0.000 0.243 94 K C -1.624 175.006 176.600 0.050 0.000 1.058 94 K CA -0.928 55.393 56.287 0.056 0.000 0.871 94 K CB 1.336 33.885 32.500 0.081 0.000 1.337 94 K HN 0.454 nan 8.250 nan 0.000 0.469 95 L N 0.090 121.327 121.223 0.022 0.000 2.556 95 L HA 0.476 4.816 4.340 0.000 0.000 0.257 95 L C -1.782 175.119 176.870 0.051 0.000 0.955 95 L CA -0.227 54.655 54.840 0.071 0.000 0.850 95 L CB 2.663 44.755 42.059 0.055 0.000 1.398 95 L HN 0.651 nan 8.230 nan 0.000 0.412 96 T N 2.394 116.992 114.554 0.074 0.000 2.928 96 T HA 0.412 4.763 4.350 0.000 0.000 0.296 96 T C -2.078 172.691 174.700 0.116 0.000 1.000 96 T CA -0.129 61.943 62.100 -0.046 0.000 0.989 96 T CB 1.278 70.126 68.868 -0.034 0.000 1.005 96 T HN 0.520 nan 8.240 nan 0.000 0.442 97 W N 5.378 126.569 121.300 -0.182 0.000 2.538 97 W HA 0.508 5.169 4.660 0.000 0.000 0.291 97 W C -1.016 175.423 176.519 -0.133 0.000 1.020 97 W CA -1.467 55.829 57.345 -0.082 0.000 1.375 97 W CB 0.324 29.788 29.460 0.007 0.000 1.247 97 W HN 0.463 nan 8.180 nan 0.000 0.377 98 K N 1.816 122.290 120.400 0.123 0.000 2.098 98 K HA 0.537 4.858 4.320 0.000 0.000 0.244 98 K C 0.319 176.922 176.600 0.005 0.000 1.014 98 K CA -0.522 55.752 56.287 -0.022 0.000 0.917 98 K CB 1.212 33.716 32.500 0.008 0.000 1.072 98 K HN 0.110 nan 8.250 nan 0.000 0.477 99 S N 1.019 116.679 115.700 -0.067 0.000 2.537 99 S HA 0.197 4.667 4.470 0.000 0.000 0.275 99 S C -0.381 174.226 174.600 0.013 0.000 1.272 99 S CA -0.609 57.565 58.200 -0.044 0.000 1.050 99 S CB 0.550 63.692 63.200 -0.096 0.000 0.961 99 S HN 0.339 nan 8.310 nan 0.000 0.496 100 R N 2.038 122.570 120.500 0.053 0.000 2.638 100 R HA -0.054 4.286 4.340 0.000 0.000 0.268 100 R C 1.302 177.609 176.300 0.012 0.000 1.006 100 R CA -0.098 56.027 56.100 0.042 0.000 1.088 100 R CB 0.181 30.513 30.300 0.053 0.000 0.950 100 R HN 0.594 nan 8.270 nan 0.000 0.419 101 Q N 3.196 122.999 119.800 0.006 0.000 2.135 101 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 101 Q C 1.843 177.839 176.000 -0.007 0.000 0.981 101 Q CA 2.325 58.123 55.803 -0.008 0.000 0.856 101 Q CB -0.141 28.595 28.738 -0.003 0.000 0.902 101 Q HN 0.774 nan 8.270 nan 0.000 0.425 102 A N 0.495 123.317 122.820 0.004 0.000 1.883 102 A HA -0.224 4.096 4.320 0.000 0.000 0.217 102 A C 1.876 179.466 177.584 0.010 0.000 1.186 102 A CA 1.912 53.953 52.037 0.006 0.000 0.624 102 A CB -0.879 18.129 19.000 0.012 0.000 0.822 102 A HN 0.462 nan 8.150 nan 0.000 0.444 103 D N -0.441 119.971 120.400 0.020 0.000 2.178 103 D HA -0.086 4.554 4.640 0.000 0.000 0.201 103 D C 2.030 178.346 176.300 0.027 0.000 0.980 103 D CA 1.297 55.317 54.000 0.034 0.000 0.842 103 D CB -0.298 40.528 40.800 0.043 0.000 0.948 103 D HN 0.231 nan 8.370 nan 0.000 0.472 104 V N 1.423 121.332 119.914 -0.007 0.000 2.427 104 V HA -0.191 3.929 4.120 0.000 0.000 0.248 104 V C 1.857 177.935 176.094 -0.025 0.000 1.051 104 V CA 1.510 63.789 62.300 -0.034 0.000 1.048 104 V CB -0.323 31.448 31.823 -0.086 0.000 0.666 104 V HN 0.058 nan 8.190 nan 0.000 0.456 105 D N 0.644 121.032 120.400 -0.020 0.000 2.084 105 D HA -0.149 4.491 4.640 0.000 0.000 0.194 105 D C 2.389 178.675 176.300 -0.024 0.000 0.990 105 D CA 2.199 56.185 54.000 -0.023 0.000 0.826 105 D CB -0.705 40.084 40.800 -0.018 0.000 0.971 105 D HN 0.581 nan 8.370 nan 0.000 0.453 106 T N -0.579 113.968 114.554 -0.012 0.000 2.720 106 T HA -0.222 4.129 4.350 0.000 0.000 0.268 106 T C 2.379 177.067 174.700 -0.021 0.000 1.037 106 T CA 1.273 63.361 62.100 -0.019 0.000 1.144 106 T CB -1.134 67.736 68.868 0.002 0.000 0.864 106 T HN 0.236 nan 8.240 nan 0.000 0.444 107 c N 2.296 120.913 118.600 0.028 0.000 2.418 107 c HA -0.107 4.463 4.570 0.000 0.000 0.280 107 c C 3.034 177.097 174.090 -0.044 0.000 1.223 107 c CA 0.965 57.324 56.329 0.050 0.000 1.736 107 c CB -1.026 41.531 42.510 0.079 0.000 2.056 107 c HN 0.473 nan 8.230 nan 0.000 0.459 108 R N 0.267 120.733 120.500 -0.057 0.000 2.103 108 R HA -0.192 4.149 4.340 0.000 0.000 0.242 108 R C 2.241 178.489 176.300 -0.087 0.000 1.142 108 R CA 1.902 57.955 56.100 -0.079 0.000 0.960 108 R CB -1.125 29.139 30.300 -0.060 0.000 0.858 108 R HN 0.688 nan 8.270 nan 0.000 0.439 109 M N 1.018 120.573 119.600 -0.076 0.000 2.159 109 M HA -0.149 4.331 4.480 0.000 0.000 0.263 109 M C 1.282 177.516 176.300 -0.110 0.000 1.063 109 M CA 1.667 56.917 55.300 -0.082 0.000 1.110 109 M CB -0.019 32.539 32.600 -0.071 0.000 1.374 109 M HN -0.040 nan 8.290 nan 0.000 0.411 110 K N 0.113 120.427 120.400 -0.144 0.000 2.589 110 K HA 0.062 4.382 4.320 0.000 0.000 0.192 110 K C 0.683 177.204 176.600 -0.131 0.000 1.029 110 K CA 0.550 56.714 56.287 -0.205 0.000 1.031 110 K CB -0.233 32.004 32.500 -0.438 0.000 0.821 110 K HN 0.666 nan 8.250 nan 0.000 0.502 111 G N 1.782 110.510 108.800 -0.119 0.000 2.203 111 G HA2 -0.199 3.761 3.960 0.000 0.000 0.231 111 G HA3 -0.199 3.761 3.960 0.000 0.000 0.231 111 G C -0.299 174.493 174.900 -0.180 0.000 1.058 111 G CA -0.271 44.749 45.100 -0.133 0.000 0.781 111 G HN 0.052 nan 8.290 nan 0.000 0.496 112 K N -0.187 120.093 120.400 -0.200 0.000 2.168 112 K HA 0.522 4.843 4.320 0.000 0.000 0.239 112 K C 0.423 176.861 176.600 -0.269 0.000 0.999 112 K CA -0.785 55.342 56.287 -0.267 0.000 0.900 112 K CB 0.804 33.056 32.500 -0.413 0.000 1.111 112 K HN 0.378 nan 8.250 nan 0.000 0.452 113 H N 1.038 120.065 119.070 -0.073 0.000 2.509 113 H HA 0.083 4.639 4.556 0.000 0.000 0.359 113 H C 1.085 176.421 175.328 0.014 0.000 1.253 113 H CA -0.019 56.023 56.048 -0.011 0.000 1.373 113 H CB 1.435 31.210 29.762 0.021 0.000 1.555 113 H HN 0.479 nan 8.280 nan 0.000 0.586 114 K N 0.686 121.194 120.400 0.179 0.000 2.032 114 K HA -0.166 4.154 4.320 0.000 0.000 0.209 114 K C 0.776 177.490 176.600 0.190 0.000 1.048 114 K CA 2.264 58.623 56.287 0.120 0.000 0.927 114 K CB -0.087 32.479 32.500 0.109 0.000 0.712 114 K HN 0.629 nan 8.250 nan 0.000 0.441 115 D N -0.620 119.933 120.400 0.255 0.000 2.347 115 D HA -0.080 4.560 4.640 0.000 0.000 0.213 115 D C 1.221 177.807 176.300 0.477 0.000 0.985 115 D CA 0.493 54.714 54.000 0.367 0.000 0.879 115 D CB 0.077 41.018 40.800 0.235 0.000 0.919 115 D HN 0.304 nan 8.370 nan 0.000 0.526 116 E N -0.448 119.969 120.200 0.361 0.000 2.158 116 E HA 0.011 4.361 4.350 0.000 0.000 0.191 116 E C 0.150 177.068 176.600 0.529 0.000 0.982 116 E CA 0.375 57.020 56.400 0.408 0.000 0.823 116 E CB 0.166 30.003 29.700 0.228 0.000 0.766 116 E HN 0.270 nan 8.360 nan 0.000 0.468 117 c N 2.515 121.290 118.600 0.291 0.000 2.183 117 c HA 0.336 4.907 4.570 0.000 0.000 0.409 117 c C 0.065 174.146 174.090 -0.015 0.000 1.022 117 c CA -0.570 55.863 56.329 0.173 0.000 1.367 117 c CB -1.651 40.862 42.510 0.005 0.000 1.650 117 c HN 0.289 nan 8.230 nan 0.000 0.499 118 H N 0.615 119.768 119.070 0.138 0.000 2.966 118 H HA 0.273 4.829 4.556 0.000 0.000 0.330 118 H C -0.816 174.350 175.328 -0.270 0.000 1.292 118 H CA -0.621 55.317 56.048 -0.184 0.000 1.127 118 H CB 1.489 30.949 29.762 -0.503 0.000 1.863 118 H HN 0.261 nan 8.280 nan 0.000 0.543 119 N N 1.327 119.858 118.700 -0.281 0.000 2.521 119 N HA 0.149 4.889 4.740 0.000 0.000 0.236 119 N C -1.432 173.804 175.510 -0.457 0.000 1.067 119 N CA -0.089 52.721 53.050 -0.399 0.000 0.939 119 N CB -0.462 37.647 38.487 -0.629 0.000 1.201 119 N HN 0.214 nan 8.380 nan 0.000 0.511 120 F N 3.516 123.372 119.950 -0.158 0.000 2.408 120 F HA 0.398 4.925 4.527 0.000 0.000 0.344 120 F C 0.641 176.345 175.800 -0.161 0.000 1.112 120 F CA -0.970 56.965 58.000 -0.109 0.000 1.096 120 F CB 0.871 39.835 39.000 -0.059 0.000 1.129 120 F HN 0.191 nan 8.300 nan 0.000 0.486 121 I N 4.870 125.465 120.570 0.042 0.000 2.379 121 I HA 0.109 4.279 4.170 0.000 0.000 0.290 121 I C 0.724 176.859 176.117 0.031 0.000 1.063 121 I CA -0.030 61.263 61.300 -0.012 0.000 1.351 121 I CB 0.858 38.860 38.000 0.003 0.000 1.410 121 I HN 0.655 nan 8.210 nan 0.000 0.505 122 K N 4.317 124.714 120.400 -0.006 0.000 2.391 122 K HA 0.262 4.582 4.320 0.000 0.000 0.197 122 K C 0.019 176.625 176.600 0.009 0.000 1.087 122 K CA 0.352 56.641 56.287 0.003 0.000 1.012 122 K CB 1.137 33.621 32.500 -0.025 0.000 0.925 122 K HN 0.329 nan 8.250 nan 0.000 0.547 123 V N 2.454 122.369 119.914 0.000 0.000 2.495 123 V HA 0.404 4.524 4.120 0.000 0.000 0.298 123 V C -1.086 175.021 176.094 0.022 0.000 1.031 123 V CA -0.961 61.354 62.300 0.026 0.000 0.871 123 V CB 1.885 33.730 31.823 0.036 0.000 0.988 123 V HN 0.025 nan 8.190 nan 0.000 0.432 124 L N 7.193 128.448 121.223 0.052 0.000 2.568 124 L HA 0.652 4.992 4.340 0.000 0.000 0.262 124 L C -1.468 175.442 176.870 0.068 0.000 0.980 124 L CA 0.159 55.019 54.840 0.033 0.000 0.882 124 L CB 1.205 43.257 42.059 -0.012 0.000 1.198 124 L HN 0.567 nan 8.230 nan 0.000 0.425 125 L N 3.634 124.966 121.223 0.181 0.000 2.381 125 L HA 0.550 4.890 4.340 0.000 0.000 0.268 125 L C -0.088 176.926 176.870 0.240 0.000 0.997 125 L CA -0.764 54.231 54.840 0.258 0.000 0.818 125 L CB 2.354 44.688 42.059 0.458 0.000 1.310 125 L HN 0.427 nan 8.230 nan 0.000 0.416 126 K N 2.664 123.148 120.400 0.140 0.000 2.273 126 K HA 0.112 4.432 4.320 0.000 0.000 0.287 126 K C 0.625 177.251 176.600 0.043 0.000 1.089 126 K CA -0.065 56.266 56.287 0.073 0.000 0.909 126 K CB 0.928 33.441 32.500 0.022 0.000 1.123 126 K HN 0.519 nan 8.250 nan 0.000 0.473 127 K N 2.997 123.377 120.400 -0.035 0.000 2.031 127 K HA -0.149 4.171 4.320 0.000 0.000 0.205 127 K C 0.276 176.763 176.600 -0.187 0.000 1.049 127 K CA 1.783 57.879 56.287 -0.319 0.000 0.939 127 K CB 0.210 32.500 32.500 -0.349 0.000 0.717 127 K HN 0.744 nan 8.250 nan 0.000 0.438 128 N N -2.256 116.405 118.700 -0.064 0.000 3.588 128 N HA 0.043 4.783 4.740 0.000 0.000 0.340 128 N C -0.417 175.100 175.510 0.013 0.000 1.609 128 N CA -0.639 52.393 53.050 -0.030 0.000 0.811 128 N CB -0.066 38.401 38.487 -0.032 0.000 2.184 128 N HN -0.297 nan 8.380 nan 0.000 0.577 129 D N -1.228 119.183 120.400 0.019 0.000 2.347 129 D HA 0.052 4.692 4.640 0.000 0.000 0.215 129 D C -0.273 176.056 176.300 0.047 0.000 0.976 129 D CA 0.805 54.825 54.000 0.034 0.000 0.884 129 D CB 0.015 40.830 40.800 0.025 0.000 0.915 129 D HN 0.401 nan 8.370 nan 0.000 0.526 130 D N -1.051 119.379 120.400 0.051 0.000 2.473 130 D HA 0.032 4.672 4.640 0.000 0.000 0.230 130 D C 0.095 176.470 176.300 0.126 0.000 1.097 130 D CA 0.351 54.388 54.000 0.062 0.000 0.861 130 D CB 1.003 41.816 40.800 0.022 0.000 1.114 130 D HN -0.042 nan 8.370 nan 0.000 0.500 131 T N 1.939 116.577 114.554 0.141 0.000 2.786 131 T HA 0.463 4.813 4.350 0.000 0.000 0.283 131 T C 0.134 174.947 174.700 0.189 0.000 0.992 131 T CA -0.454 61.779 62.100 0.222 0.000 0.954 131 T CB 1.943 70.939 68.868 0.214 0.000 0.934 131 T HN -0.110 nan 8.240 nan 0.000 0.440 132 L N 3.218 124.584 121.223 0.238 0.000 2.325 132 L HA 0.587 4.927 4.340 0.000 0.000 0.279 132 L C -0.692 176.358 176.870 0.300 0.000 1.054 132 L CA -0.956 54.009 54.840 0.208 0.000 0.804 132 L CB 1.133 43.280 42.059 0.147 0.000 1.200 132 L HN 0.601 nan 8.230 nan 0.000 0.436 133 F N 3.970 124.023 119.950 0.171 0.000 2.375 133 F HA 0.544 5.071 4.527 0.000 0.000 0.361 133 F C -0.739 175.167 175.800 0.177 0.000 1.117 133 F CA -0.587 57.556 58.000 0.238 0.000 1.037 133 F CB 1.136 40.399 39.000 0.438 0.000 1.192 133 F HN 0.002 nan 8.300 nan 0.000 0.452 134 V N 5.773 125.488 119.914 -0.332 0.000 2.487 134 V HA 0.445 4.565 4.120 0.000 0.000 0.298 134 V C -0.441 175.518 176.094 -0.225 0.000 1.028 134 V CA -0.727 61.430 62.300 -0.238 0.000 0.860 134 V CB 1.163 32.857 31.823 -0.215 0.000 0.991 134 V HN 0.934 nan 8.190 nan 0.000 0.427 135 c N 2.906 121.410 118.600 -0.160 0.000 2.595 135 c HA 1.044 5.615 4.570 0.000 0.000 0.338 135 c C 0.777 174.829 174.090 -0.063 0.000 1.219 135 c CA -0.539 55.768 56.329 -0.037 0.000 1.811 135 c CB 1.488 43.944 42.510 -0.091 0.000 2.313 135 c HN 1.115 nan 8.230 nan 0.000 0.499 136 G N -0.320 108.373 108.800 -0.178 0.000 2.695 136 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 136 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 136 G C 0.511 175.244 174.900 -0.278 0.000 1.410 136 G CA 0.442 45.346 45.100 -0.325 0.000 0.844 136 G HN 0.810 nan 8.290 nan 0.000 0.478 137 T N -1.438 112.988 114.554 -0.212 0.000 2.746 137 T HA -0.122 4.229 4.350 0.000 0.000 0.267 137 T C 1.232 175.812 174.700 -0.201 0.000 1.039 137 T CA 1.395 63.373 62.100 -0.204 0.000 1.142 137 T CB -0.390 68.428 68.868 -0.084 0.000 0.866 137 T HN 1.474 nan 8.240 nan 0.000 0.444 138 N N 1.418 119.976 118.700 -0.236 0.000 2.671 138 N HA -0.178 4.562 4.740 0.000 0.000 0.261 138 N C 0.202 175.697 175.510 -0.024 0.000 1.053 138 N CA 1.085 54.010 53.050 -0.209 0.000 0.732 138 N CB -1.730 36.639 38.487 -0.196 0.000 0.887 138 N HN 1.268 nan 8.380 nan 0.000 0.546 139 A N 1.747 124.610 122.820 0.071 0.000 2.154 139 A HA -0.156 4.164 4.320 0.000 0.000 0.274 139 A C 0.982 178.815 177.584 0.415 0.000 1.373 139 A CA 1.216 53.406 52.037 0.255 0.000 0.751 139 A CB -2.342 16.724 19.000 0.110 0.000 1.149 139 A HN 1.428 nan 8.150 nan 0.000 0.337 140 F N -2.008 117.975 119.950 0.054 0.000 3.067 140 F HA -0.212 4.315 4.527 0.000 0.000 0.279 140 F C 0.766 176.665 175.800 0.166 0.000 0.945 140 F CA 1.362 59.426 58.000 0.105 0.000 0.948 140 F CB -1.144 37.956 39.000 0.167 0.000 0.898 140 F HN 0.812 nan 8.300 nan 0.000 0.746 141 N N 0.820 119.553 118.700 0.055 0.000 2.732 141 N HA 0.146 4.886 4.740 0.000 0.000 0.235 141 N C -2.922 172.488 175.510 -0.167 0.000 1.466 141 N CA -1.189 51.844 53.050 -0.028 0.000 0.751 141 N CB 1.426 39.968 38.487 0.091 0.000 1.317 141 N HN -0.172 nan 8.380 nan 0.000 0.525 142 P HA 0.046 nan 4.420 nan 0.000 0.266 142 P C -0.650 176.582 177.300 -0.113 0.000 1.195 142 P CA 0.389 63.310 63.100 -0.298 0.000 0.768 142 P CB 0.909 32.338 31.700 -0.452 0.000 0.838 143 S N 1.493 117.194 115.700 0.001 0.000 2.570 143 S HA 0.590 5.060 4.470 0.000 0.000 0.270 143 S C -1.197 173.565 174.600 0.270 0.000 1.149 143 S CA -0.700 57.595 58.200 0.158 0.000 0.837 143 S CB 0.664 64.004 63.200 0.232 0.000 1.124 143 S HN 0.523 nan 8.310 nan 0.000 0.465 144 c N 1.461 120.228 118.600 0.278 0.000 2.455 144 c HA 0.798 5.368 4.570 0.000 0.000 0.320 144 c C 0.240 174.423 174.090 0.155 0.000 1.226 144 c CA -0.659 55.783 56.329 0.188 0.000 1.569 144 c CB 1.056 43.665 42.510 0.166 0.000 2.200 144 c HN 0.919 nan 8.230 nan 0.000 0.491 145 R N 1.844 122.308 120.500 -0.060 0.000 2.892 145 R HA 0.524 4.864 4.340 0.000 0.000 0.265 145 R C -0.879 175.384 176.300 -0.062 0.000 1.025 145 R CA -0.701 55.295 56.100 -0.173 0.000 0.982 145 R CB 1.439 31.542 30.300 -0.329 0.000 1.185 145 R HN 0.700 nan 8.270 nan 0.000 0.484 146 N N 0.933 119.511 118.700 -0.203 0.000 2.405 146 N HA 0.336 5.076 4.740 0.000 0.000 0.299 146 N C -1.359 174.009 175.510 -0.237 0.000 1.075 146 N CA -0.242 52.703 53.050 -0.175 0.000 0.884 146 N CB 1.637 39.852 38.487 -0.453 0.000 1.194 146 N HN 0.314 nan 8.380 nan 0.000 0.491 147 Y N 0.330 120.583 120.300 -0.078 0.000 2.536 147 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 147 Y C 0.398 176.483 175.900 0.309 0.000 1.000 147 Y CA -0.876 57.280 58.100 0.095 0.000 1.051 147 Y CB 1.178 39.670 38.460 0.055 0.000 1.259 147 Y HN 0.137 nan 8.280 nan 0.000 0.468 148 R N 1.500 122.251 120.500 0.418 0.000 2.401 148 R HA 0.096 4.436 4.340 0.000 0.000 0.299 148 R C 0.829 177.272 176.300 0.238 0.000 1.064 148 R CA -0.019 56.243 56.100 0.269 0.000 1.000 148 R CB 0.674 31.049 30.300 0.125 0.000 0.973 148 R HN 0.684 nan 8.270 nan 0.000 0.438 149 V N 2.916 122.947 119.914 0.196 0.000 2.568 149 V HA -0.300 3.820 4.120 0.000 0.000 0.253 149 V C 1.324 177.516 176.094 0.163 0.000 1.072 149 V CA 2.459 64.870 62.300 0.185 0.000 1.084 149 V CB -0.466 31.444 31.823 0.146 0.000 0.676 149 V HN 0.754 nan 8.190 nan 0.000 0.469 150 D N -0.616 119.855 120.400 0.118 0.000 2.320 150 D HA -0.104 4.536 4.640 0.000 0.000 0.228 150 D C 1.910 178.257 176.300 0.079 0.000 0.978 150 D CA 1.435 55.484 54.000 0.082 0.000 0.905 150 D CB -0.783 40.045 40.800 0.048 0.000 1.051 150 D HN 0.467 nan 8.370 nan 0.000 0.471 151 T N -2.145 112.457 114.554 0.080 0.000 3.044 151 T HA 0.263 4.613 4.350 0.000 0.000 0.250 151 T C 1.062 175.826 174.700 0.108 0.000 1.081 151 T CA -0.272 61.871 62.100 0.072 0.000 1.040 151 T CB -0.439 68.456 68.868 0.044 0.000 0.962 151 T HN 0.203 nan 8.240 nan 0.000 0.506 152 L N 0.639 121.961 121.223 0.166 0.000 3.717 152 L HA -0.130 4.210 4.340 0.000 0.000 0.414 152 L C -0.505 176.522 176.870 0.260 0.000 1.228 152 L CA 0.295 55.296 54.840 0.269 0.000 0.918 152 L CB -1.597 40.598 42.059 0.227 0.000 1.865 152 L HN 0.409 nan 8.230 nan 0.000 0.922 153 E N 0.321 120.594 120.200 0.122 0.000 2.216 153 E HA 0.324 4.674 4.350 0.000 0.000 0.279 153 E C 0.518 176.999 176.600 -0.199 0.000 0.997 153 E CA -0.190 56.197 56.400 -0.022 0.000 0.817 153 E CB 1.719 31.409 29.700 -0.016 0.000 1.096 153 E HN 0.129 nan 8.360 nan 0.000 0.393 154 T N 2.369 116.596 114.554 -0.545 0.000 2.856 154 T HA 0.351 4.701 4.350 0.000 0.000 0.306 154 T C -0.476 174.060 174.700 -0.273 0.000 1.062 154 T CA -0.159 61.431 62.100 -0.849 0.000 1.083 154 T CB -0.020 68.235 68.868 -1.021 0.000 0.984 154 T HN 0.402 nan 8.240 nan 0.000 0.542 155 F N 0.280 119.990 119.950 -0.400 0.000 2.654 155 F HA 0.683 5.211 4.527 0.000 0.000 0.308 155 F C -0.072 175.591 175.800 -0.227 0.000 1.108 155 F CA -0.078 57.773 58.000 -0.249 0.000 0.957 155 F CB 0.729 39.633 39.000 -0.161 0.000 1.309 155 F HN 1.105 nan 8.300 nan 0.000 0.446 156 G N 1.537 110.272 108.800 -0.107 0.000 2.829 156 G HA2 -0.065 3.895 3.960 0.000 0.000 0.628 156 G HA3 -0.065 3.895 3.960 0.000 0.000 0.628 156 G C -1.417 173.291 174.900 -0.320 0.000 1.412 156 G CA -0.482 44.487 45.100 -0.218 0.000 0.864 156 G HN 1.015 nan 8.290 nan 0.000 0.544 157 D N 1.236 121.444 120.400 -0.321 0.000 2.341 157 D HA 0.303 4.943 4.640 0.000 0.000 0.245 157 D C 0.775 176.766 176.300 -0.515 0.000 1.106 157 D CA 0.318 54.119 54.000 -0.331 0.000 0.905 157 D CB 0.793 41.447 40.800 -0.243 0.000 1.202 157 D HN 0.488 nan 8.370 nan 0.000 0.426 158 E N 1.308 121.286 120.200 -0.369 0.000 2.316 158 E HA 0.201 4.551 4.350 0.000 0.000 0.275 158 E C -0.306 176.177 176.600 -0.196 0.000 1.029 158 E CA -0.326 55.883 56.400 -0.318 0.000 0.871 158 E CB 0.471 30.084 29.700 -0.145 0.000 1.022 158 E HN 0.224 nan 8.360 nan 0.000 0.418 159 F N -0.148 119.816 119.950 0.023 0.000 2.461 159 F HA 0.449 4.977 4.527 0.000 0.000 0.332 159 F C 0.790 176.629 175.800 0.066 0.000 1.073 159 F CA -2.170 55.862 58.000 0.054 0.000 1.017 159 F CB -0.123 38.925 39.000 0.080 0.000 1.301 159 F HN 0.215 nan 8.300 nan 0.000 0.492 160 S N -0.658 115.224 115.700 0.302 0.000 2.563 160 S HA 0.369 4.840 4.470 0.000 0.000 0.284 160 S C 1.038 175.713 174.600 0.125 0.000 1.331 160 S CA 0.182 58.475 58.200 0.156 0.000 1.047 160 S CB 0.216 63.475 63.200 0.099 0.000 0.859 160 S HN 1.041 nan 8.310 nan 0.000 0.514 161 G N 3.719 112.546 108.800 0.045 0.000 3.159 161 G HA2 0.186 4.146 3.960 0.000 0.000 0.232 161 G HA3 0.186 4.146 3.960 0.000 0.000 0.232 161 G C 0.359 175.210 174.900 -0.081 0.000 1.116 161 G CA -0.395 44.698 45.100 -0.012 0.000 0.767 161 G HN 0.641 nan 8.290 nan 0.000 0.547 162 M N 1.007 120.566 119.600 -0.068 0.000 2.284 162 M HA 0.251 4.731 4.480 0.000 0.000 0.351 162 M C 1.431 177.661 176.300 -0.118 0.000 1.443 162 M CA 0.831 56.086 55.300 -0.075 0.000 1.031 162 M CB 0.605 33.175 32.600 -0.049 0.000 1.893 162 M HN 0.363 nan 8.290 nan 0.000 0.456 163 A N 3.202 125.948 122.820 -0.123 0.000 2.829 163 A HA -0.264 4.056 4.320 0.000 0.000 0.267 163 A C 1.327 178.889 177.584 -0.036 0.000 1.370 163 A CA 2.057 53.982 52.037 -0.186 0.000 0.900 163 A CB -1.312 17.328 19.000 -0.599 0.000 1.044 163 A HN 0.973 nan 8.150 nan 0.000 0.691 164 R N -2.761 117.736 120.500 -0.005 0.000 2.276 164 R HA 0.345 4.686 4.340 0.000 0.000 0.195 164 R C 0.539 176.846 176.300 0.011 0.000 0.908 164 R CA 0.978 57.105 56.100 0.045 0.000 1.083 164 R CB 0.846 31.203 30.300 0.094 0.000 1.182 164 R HN 0.823 nan 8.270 nan 0.000 0.608 165 C N 1.651 120.929 119.300 -0.038 0.000 2.797 165 C HA 0.598 5.058 4.460 0.000 0.000 0.306 165 C C -2.534 172.386 174.990 -0.116 0.000 1.207 165 C CA -2.604 56.372 59.018 -0.071 0.000 1.507 165 C CB 2.006 29.692 27.740 -0.091 0.000 2.028 165 C HN 0.142 nan 8.230 nan 0.000 0.475 166 P HA 0.180 nan 4.420 nan 0.000 0.272 166 P C -0.453 176.683 177.300 -0.274 0.000 1.240 166 P CA 0.266 63.294 63.100 -0.121 0.000 0.791 166 P CB 0.687 32.315 31.700 -0.120 0.000 0.978 167 Y N -1.197 118.804 120.300 -0.499 0.000 2.231 167 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 167 Y C 1.517 176.636 175.900 -1.303 0.000 1.120 167 Y CA 1.217 58.865 58.100 -0.754 0.000 1.141 167 Y CB -0.339 37.676 38.460 -0.740 0.000 1.022 167 Y HN 0.279 nan 8.280 nan 0.000 0.523 168 D N -0.293 119.446 120.400 -1.102 0.000 2.302 168 D HA 0.230 4.870 4.640 0.000 0.000 0.248 168 D C 0.932 176.893 176.300 -0.565 0.000 1.094 168 D CA 0.400 53.774 54.000 -1.044 0.000 0.897 168 D CB 1.862 42.150 40.800 -0.855 0.000 1.200 168 D HN 0.213 nan 8.370 nan 0.000 0.429 169 A N 3.947 126.499 122.820 -0.446 0.000 2.067 169 A HA -0.133 4.188 4.320 0.000 0.000 0.219 169 A C 1.828 179.255 177.584 -0.262 0.000 1.158 169 A CA 1.248 53.018 52.037 -0.444 0.000 0.661 169 A CB -0.038 18.314 19.000 -1.079 0.000 0.801 169 A HN 0.582 nan 8.150 nan 0.000 0.452 170 K N -1.008 119.311 120.400 -0.135 0.000 2.262 170 K HA 0.060 4.380 4.320 0.000 0.000 0.200 170 K C -0.028 176.648 176.600 0.127 0.000 1.049 170 K CA 0.020 56.314 56.287 0.011 0.000 0.979 170 K CB -0.004 32.537 32.500 0.068 0.000 0.773 170 K HN 0.511 nan 8.250 nan 0.000 0.474 171 H N 0.327 119.341 119.070 -0.093 0.000 2.852 171 H HA 0.174 4.730 4.556 0.000 0.000 0.362 171 H C -0.108 175.148 175.328 -0.121 0.000 1.122 171 H CA -0.487 55.507 56.048 -0.091 0.000 1.419 171 H CB 0.496 30.203 29.762 -0.091 0.000 1.401 171 H HN 0.169 nan 8.280 nan 0.000 0.609 172 A N 2.954 125.687 122.820 -0.146 0.000 2.304 172 A HA 0.493 4.813 4.320 0.000 0.000 0.301 172 A C -0.090 177.456 177.584 -0.063 0.000 1.132 172 A CA -0.732 51.194 52.037 -0.184 0.000 0.819 172 A CB 0.294 19.012 19.000 -0.471 0.000 1.094 172 A HN 0.883 nan 8.150 nan 0.000 0.492 173 N N 0.892 119.597 118.700 0.008 0.000 2.329 173 N HA 0.479 5.219 4.740 0.000 0.000 0.282 173 N C -1.662 173.882 175.510 0.057 0.000 1.198 173 N CA -0.540 52.537 53.050 0.045 0.000 0.790 173 N CB 1.371 39.868 38.487 0.018 0.000 1.579 173 N HN 0.422 nan 8.380 nan 0.000 0.475 174 I N 0.551 121.136 120.570 0.026 0.000 2.339 174 I HA 0.549 4.719 4.170 0.000 0.000 0.290 174 I C -0.415 175.741 176.117 0.064 0.000 0.994 174 I CA -0.710 60.639 61.300 0.081 0.000 1.191 174 I CB 1.530 39.624 38.000 0.158 0.000 1.343 174 I HN 0.765 nan 8.210 nan 0.000 0.458 175 A N 7.676 130.539 122.820 0.071 0.000 2.357 175 A HA 0.818 5.139 4.320 0.000 0.000 0.295 175 A C -1.400 176.202 177.584 0.031 0.000 1.121 175 A CA -0.389 51.670 52.037 0.037 0.000 0.742 175 A CB 1.203 20.227 19.000 0.039 0.000 1.181 175 A HN 0.627 nan 8.150 nan 0.000 0.454 176 L N 2.322 123.544 121.223 -0.002 0.000 2.516 176 L HA 0.653 4.993 4.340 0.000 0.000 0.267 176 L C -1.776 175.098 176.870 0.007 0.000 0.957 176 L CA -0.152 54.707 54.840 0.031 0.000 0.860 176 L CB 1.300 43.389 42.059 0.050 0.000 1.265 176 L HN 0.638 nan 8.230 nan 0.000 0.403 177 F N 4.359 124.367 119.950 0.096 0.000 2.411 177 F HA 0.727 5.254 4.527 0.000 0.000 0.355 177 F C 0.490 176.343 175.800 0.089 0.000 1.117 177 F CA -0.266 57.781 58.000 0.079 0.000 1.139 177 F CB 1.656 40.665 39.000 0.016 0.000 1.120 177 F HN 0.606 nan 8.300 nan 0.000 0.493 178 A N 3.509 126.575 122.820 0.410 0.000 2.442 178 A HA 0.471 4.791 4.320 0.000 0.000 0.284 178 A C -0.365 177.380 177.584 0.269 0.000 1.058 178 A CA -0.582 51.597 52.037 0.236 0.000 0.738 178 A CB 0.772 19.800 19.000 0.047 0.000 1.242 178 A HN 0.822 nan 8.150 nan 0.000 0.421 179 D N 1.967 122.455 120.400 0.146 0.000 2.835 179 D HA -0.088 4.552 4.640 0.000 0.000 0.230 179 D C 1.224 177.576 176.300 0.086 0.000 1.130 179 D CA 2.715 56.775 54.000 0.100 0.000 0.738 179 D CB -1.163 39.703 40.800 0.110 0.000 1.090 179 D HN 2.385 nan 8.370 nan 0.000 0.433 180 G N -0.447 108.390 108.800 0.061 0.000 2.186 180 G HA2 -0.390 3.571 3.960 0.000 0.000 0.266 180 G HA3 -0.390 3.571 3.960 0.000 0.000 0.266 180 G C 0.351 175.307 174.900 0.093 0.000 0.982 180 G CA 1.056 46.138 45.100 -0.031 0.000 0.670 180 G HN 0.664 nan 8.290 nan 0.000 0.533 181 K N -0.701 119.822 120.400 0.205 0.000 2.123 181 K HA 0.691 5.011 4.320 0.000 0.000 0.259 181 K C -0.460 176.210 176.600 0.118 0.000 0.960 181 K CA -1.108 55.226 56.287 0.077 0.000 0.872 181 K CB 2.063 34.491 32.500 -0.119 0.000 1.079 181 K HN 0.076 nan 8.250 nan 0.000 0.440 182 L N 3.383 124.476 121.223 -0.216 0.000 2.259 182 L HA 0.275 4.615 4.340 0.000 0.000 0.288 182 L C -1.511 175.152 176.870 -0.345 0.000 1.051 182 L CA -0.167 54.386 54.840 -0.479 0.000 0.824 182 L CB -0.102 41.533 42.059 -0.707 0.000 1.206 182 L HN 0.430 nan 8.230 nan 0.000 0.429 183 Y N 3.617 123.865 120.300 -0.086 0.000 2.383 183 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 183 Y C 0.694 176.648 175.900 0.090 0.000 0.986 183 Y CA -0.118 58.052 58.100 0.117 0.000 1.175 183 Y CB 1.159 39.760 38.460 0.236 0.000 1.152 183 Y HN 0.676 nan 8.280 nan 0.000 0.511 184 S N 1.822 117.637 115.700 0.191 0.000 2.549 184 S HA 0.950 5.420 4.470 0.000 0.000 0.280 184 S C -1.050 173.504 174.600 -0.076 0.000 1.109 184 S CA -0.933 57.313 58.200 0.076 0.000 0.905 184 S CB 2.070 65.294 63.200 0.041 0.000 1.081 184 S HN 0.802 nan 8.310 nan 0.000 0.477 185 A N 1.304 123.962 122.820 -0.270 0.000 2.375 185 A HA 0.905 5.226 4.320 0.000 0.000 0.295 185 A C -0.127 177.078 177.584 -0.632 0.000 1.066 185 A CA -0.336 51.234 52.037 -0.778 0.000 0.722 185 A CB 1.424 19.511 19.000 -1.522 0.000 1.206 185 A HN 1.317 nan 8.150 nan 0.000 0.435 186 T N 0.138 114.478 114.554 -0.358 0.000 2.659 186 T HA 0.504 4.854 4.350 0.000 0.000 0.278 186 T C -1.352 173.411 174.700 0.104 0.000 1.603 186 T CA 0.557 62.670 62.100 0.021 0.000 1.012 186 T CB 0.210 69.091 68.868 0.021 0.000 1.987 186 T HN 1.799 nan 8.240 nan 0.000 0.429 187 V N 1.398 121.382 119.914 0.117 0.000 2.630 187 V HA 0.748 4.868 4.120 0.000 0.000 0.305 187 V C 1.401 177.551 176.094 0.094 0.000 1.046 187 V CA 0.358 62.715 62.300 0.095 0.000 0.934 187 V CB 0.955 32.838 31.823 0.100 0.000 1.003 187 V HN 1.131 nan 8.190 nan 0.000 0.451 188 T N -1.299 113.273 114.554 0.029 0.000 3.057 188 T HA 0.116 4.466 4.350 0.000 0.000 0.254 188 T C 0.316 175.086 174.700 0.116 0.000 1.094 188 T CA 0.679 62.802 62.100 0.039 0.000 1.088 188 T CB -0.351 68.466 68.868 -0.085 0.000 0.934 188 T HN 0.920 nan 8.240 nan 0.000 0.497 189 D N -0.484 119.867 120.400 -0.082 0.000 2.350 189 D HA 0.290 4.931 4.640 0.000 0.000 0.238 189 D C 0.515 176.289 176.300 -0.877 0.000 0.989 189 D CA -1.487 52.355 54.000 -0.263 0.000 0.921 189 D CB 0.734 41.474 40.800 -0.101 0.000 1.297 189 D HN -0.004 nan 8.370 nan 0.000 0.490 190 F N 0.219 119.622 119.950 -0.913 0.000 2.095 190 F HA -0.073 4.454 4.527 0.000 0.000 0.298 190 F C 1.870 177.449 175.800 -0.368 0.000 1.104 190 F CA 1.331 58.850 58.000 -0.802 0.000 1.232 190 F CB -0.014 38.856 39.000 -0.217 0.000 0.987 190 F HN 0.253 nan 8.300 nan 0.000 0.475 191 L N 0.398 121.668 121.223 0.078 0.000 2.353 191 L HA -0.071 4.269 4.340 0.000 0.000 0.220 191 L C 1.633 178.507 176.870 0.007 0.000 1.133 191 L CA 0.746 55.642 54.840 0.092 0.000 0.798 191 L CB -0.952 41.160 42.059 0.088 0.000 0.922 191 L HN 0.373 nan 8.230 nan 0.000 0.445 192 A N -0.728 122.042 122.820 -0.084 0.000 2.872 192 A HA -0.226 4.094 4.320 0.000 0.000 0.273 192 A C 1.264 178.871 177.584 0.038 0.000 1.442 192 A CA 0.885 52.914 52.037 -0.014 0.000 0.801 192 A CB -1.838 17.226 19.000 0.107 0.000 1.031 192 A HN 0.300 nan 8.150 nan 0.000 0.582 193 I N 0.274 120.865 120.570 0.035 0.000 2.162 193 I HA -0.044 4.126 4.170 0.000 0.000 0.238 193 I C 1.196 177.361 176.117 0.080 0.000 1.076 193 I CA 1.787 63.127 61.300 0.067 0.000 1.353 193 I CB -1.095 36.963 38.000 0.097 0.000 1.063 193 I HN 0.666 nan 8.210 nan 0.000 0.408 194 D N 1.975 122.409 120.400 0.058 0.000 2.393 194 D HA 0.389 5.030 4.640 0.000 0.000 0.232 194 D C -0.139 176.168 176.300 0.011 0.000 1.192 194 D CA -0.073 53.937 54.000 0.016 0.000 0.882 194 D CB 0.473 41.227 40.800 -0.077 0.000 1.038 194 D HN 0.243 nan 8.370 nan 0.000 0.499 195 A N 3.069 125.915 122.820 0.044 0.000 2.304 195 A HA 0.702 5.022 4.320 0.000 0.000 0.301 195 A C -0.695 176.933 177.584 0.072 0.000 1.132 195 A CA -0.632 51.468 52.037 0.105 0.000 0.819 195 A CB 1.496 20.578 19.000 0.137 0.000 1.094 195 A HN 0.503 nan 8.150 nan 0.000 0.492 196 V N 2.392 122.346 119.914 0.067 0.000 3.120 196 V HA 0.464 4.584 4.120 0.000 0.000 0.303 196 V C -1.342 174.644 176.094 -0.180 0.000 1.238 196 V CA -0.584 61.694 62.300 -0.038 0.000 1.008 196 V CB 2.138 33.909 31.823 -0.086 0.000 1.064 196 V HN 0.774 nan 8.190 nan 0.000 0.434 197 I N 5.207 125.667 120.570 -0.182 0.000 2.312 197 I HA 0.427 4.597 4.170 0.000 0.000 0.290 197 I C -1.184 175.060 176.117 0.212 0.000 1.008 197 I CA -0.414 60.713 61.300 -0.288 0.000 1.226 197 I CB 1.184 38.797 38.000 -0.644 0.000 1.371 197 I HN 0.635 nan 8.210 nan 0.000 0.468 198 Y N 6.562 126.872 120.300 0.015 0.000 2.409 198 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 198 Y C -0.430 175.516 175.900 0.075 0.000 0.973 198 Y CA -0.957 57.169 58.100 0.044 0.000 1.064 198 Y CB 1.699 40.115 38.460 -0.074 0.000 1.207 198 Y HN 0.470 nan 8.280 nan 0.000 0.452 199 R N 4.324 124.536 120.500 -0.480 0.000 2.409 199 R HA 0.506 4.846 4.340 0.000 0.000 0.313 199 R C -1.463 174.291 176.300 -0.910 0.000 0.953 199 R CA -0.296 55.422 56.100 -0.636 0.000 0.849 199 R CB 1.112 31.056 30.300 -0.594 0.000 1.171 199 R HN 0.827 nan 8.270 nan 0.000 0.458 200 S N 3.645 118.908 115.700 -0.729 0.000 2.671 200 S HA 0.691 5.162 4.470 0.000 0.000 0.299 200 S C -0.342 174.029 174.600 -0.381 0.000 1.116 200 S CA -0.839 57.018 58.200 -0.572 0.000 0.912 200 S CB 1.286 64.212 63.200 -0.458 0.000 1.130 200 S HN 0.620 nan 8.310 nan 0.000 0.501 201 L N -0.796 120.256 121.223 -0.285 0.000 0.586 201 L HA 0.027 4.367 4.340 0.000 0.000 0.356 201 L C 0.795 177.576 176.870 -0.148 0.000 0.969 201 L CA 0.305 55.024 54.840 -0.202 0.000 1.223 201 L CB -1.526 40.405 42.059 -0.214 0.000 0.020 201 L HN 1.885 nan 8.230 nan 0.000 0.091 202 G N -0.108 108.638 108.800 -0.090 0.000 2.212 202 G HA2 -0.159 3.801 3.960 0.000 0.000 0.255 202 G HA3 -0.159 3.801 3.960 0.000 0.000 0.255 202 G C 0.311 175.172 174.900 -0.064 0.000 1.062 202 G CA 0.469 45.531 45.100 -0.063 0.000 0.815 202 G HN 1.059 nan 8.290 nan 0.000 0.497 203 D N -1.589 118.774 120.400 -0.061 0.000 3.070 203 D HA -0.184 4.456 4.640 0.000 0.000 0.220 203 D C 0.567 176.825 176.300 -0.069 0.000 1.176 203 D CA 1.867 55.835 54.000 -0.053 0.000 0.924 203 D CB -1.234 39.545 40.800 -0.035 0.000 1.124 203 D HN 0.761 nan 8.370 nan 0.000 0.411 204 S N 0.820 116.461 115.700 -0.098 0.000 2.472 204 S HA 0.502 4.972 4.470 0.000 0.000 0.303 204 S C -1.906 172.599 174.600 -0.157 0.000 1.099 204 S CA -1.085 57.045 58.200 -0.116 0.000 1.077 204 S CB 2.577 65.703 63.200 -0.123 0.000 1.031 204 S HN 0.001 nan 8.310 nan 0.000 0.487 205 P HA 0.035 nan 4.420 nan 0.000 0.268 205 P C -0.302 176.848 177.300 -0.250 0.000 1.208 205 P CA -0.090 62.912 63.100 -0.164 0.000 0.777 205 P CB 0.259 31.880 31.700 -0.132 0.000 0.875 206 T N 2.114 116.513 114.554 -0.259 0.000 2.806 206 T HA 0.503 4.853 4.350 0.000 0.000 0.290 206 T C -0.337 174.111 174.700 -0.419 0.000 0.966 206 T CA -0.555 61.313 62.100 -0.386 0.000 1.060 206 T CB -0.329 68.345 68.868 -0.323 0.000 0.927 206 T HN 0.184 nan 8.240 nan 0.000 0.485 207 L N 5.901 126.735 121.223 -0.649 0.000 2.362 207 L HA 0.708 5.048 4.340 0.000 0.000 0.275 207 L C 0.134 176.622 176.870 -0.637 0.000 0.998 207 L CA -1.175 53.211 54.840 -0.757 0.000 0.820 207 L CB 2.012 43.308 42.059 -1.272 0.000 1.270 207 L HN 0.685 nan 8.230 nan 0.000 0.415 208 R N 0.047 120.335 120.500 -0.352 0.000 2.888 208 R HA 0.728 5.068 4.340 0.000 0.000 0.266 208 R C -0.584 175.728 176.300 0.020 0.000 1.020 208 R CA -0.709 55.389 56.100 -0.004 0.000 0.963 208 R CB 1.624 31.959 30.300 0.058 0.000 1.197 208 R HN 0.562 nan 8.270 nan 0.000 0.481 209 T N -0.803 113.835 114.554 0.139 0.000 2.897 209 T HA 0.269 4.619 4.350 0.000 0.000 0.294 209 T C 0.520 174.997 174.700 -0.372 0.000 1.004 209 T CA -0.839 61.218 62.100 -0.070 0.000 1.106 209 T CB 1.106 69.936 68.868 -0.064 0.000 0.949 209 T HN 0.375 nan 8.240 nan 0.000 0.520 210 V N 3.423 122.831 119.914 -0.842 0.000 2.539 210 V HA 0.045 4.166 4.120 0.000 0.000 0.300 210 V C 1.098 176.962 176.094 -0.383 0.000 1.019 210 V CA -0.144 61.751 62.300 -0.674 0.000 1.160 210 V CB -0.710 30.536 31.823 -0.963 0.000 0.901 210 V HN 0.954 nan 8.190 nan 0.000 0.481 211 K N 4.075 124.302 120.400 -0.287 0.000 2.295 211 K HA 0.065 4.385 4.320 0.000 0.000 0.270 211 K C 0.410 176.899 176.600 -0.185 0.000 1.011 211 K CA -0.461 55.660 56.287 -0.276 0.000 0.953 211 K CB 0.106 32.400 32.500 -0.344 0.000 0.956 211 K HN 0.897 nan 8.250 nan 0.000 0.477 212 H N 1.093 120.126 119.070 -0.062 0.000 2.506 212 H HA -0.222 4.334 4.556 0.000 0.000 0.323 212 H C -1.188 174.125 175.328 -0.026 0.000 1.076 212 H CA 1.026 57.055 56.048 -0.032 0.000 1.108 212 H CB -1.119 28.627 29.762 -0.028 0.000 1.569 212 H HN 0.547 nan 8.280 nan 0.000 0.399 213 D N -0.303 120.148 120.400 0.085 0.000 2.476 213 D HA 0.273 4.914 4.640 0.000 0.000 0.251 213 D C 0.769 177.179 176.300 0.184 0.000 1.291 213 D CA 0.019 54.079 54.000 0.101 0.000 0.939 213 D CB 0.789 41.593 40.800 0.007 0.000 1.221 213 D HN 0.127 nan 8.370 nan 0.000 0.567 214 S N 2.725 118.529 115.700 0.174 0.000 2.527 214 S HA -0.002 4.468 4.470 0.000 0.000 0.222 214 S C 1.614 176.342 174.600 0.213 0.000 0.985 214 S CA 0.031 58.334 58.200 0.173 0.000 0.921 214 S CB 0.225 63.498 63.200 0.121 0.000 0.772 214 S HN 0.379 nan 8.310 nan 0.000 0.529 215 K N 0.248 120.805 120.400 0.261 0.000 2.097 215 K HA -0.075 4.246 4.320 0.000 0.000 0.206 215 K C 1.481 178.271 176.600 0.317 0.000 1.049 215 K CA 1.492 57.945 56.287 0.278 0.000 0.933 215 K CB -0.133 32.548 32.500 0.301 0.000 0.717 215 K HN 0.474 nan 8.250 nan 0.000 0.442 216 W N 0.653 122.043 121.300 0.151 0.000 2.519 216 W HA 0.145 4.806 4.660 0.000 0.000 0.313 216 W C 0.543 177.178 176.519 0.194 0.000 1.156 216 W CA 0.400 57.861 57.345 0.192 0.000 1.394 216 W CB 0.024 29.498 29.460 0.024 0.000 1.154 216 W HN -0.165 nan 8.180 nan 0.000 0.498 217 L N 0.979 122.403 121.223 0.336 0.000 2.406 217 L HA 0.363 4.703 4.340 0.000 0.000 0.272 217 L C -0.468 176.486 176.870 0.140 0.000 0.980 217 L CA -0.828 54.120 54.840 0.180 0.000 0.831 217 L CB 1.955 44.051 42.059 0.062 0.000 1.253 217 L HN -0.317 nan 8.230 nan 0.000 0.406 218 K N 4.178 124.654 120.400 0.126 0.000 2.473 218 K HA 0.278 4.598 4.320 0.000 0.000 0.246 218 K C -0.452 176.176 176.600 0.047 0.000 1.011 218 K CA -0.308 56.031 56.287 0.086 0.000 0.984 218 K CB 0.549 33.100 32.500 0.085 0.000 1.250 218 K HN 0.533 nan 8.250 nan 0.000 0.454 219 E N 2.298 122.508 120.200 0.018 0.000 2.222 219 E HA -0.176 4.174 4.350 0.000 0.000 0.189 219 E C -2.281 174.289 176.600 -0.050 0.000 1.415 219 E CA 0.041 56.433 56.400 -0.013 0.000 0.689 219 E CB -1.079 28.622 29.700 0.001 0.000 1.107 219 E HN 0.528 nan 8.360 nan 0.000 0.350 220 P HA 0.115 nan 4.420 nan 0.000 0.279 220 P C -1.043 176.019 177.300 -0.397 0.000 1.252 220 P CA -0.167 62.754 63.100 -0.299 0.000 0.811 220 P CB 0.550 31.796 31.700 -0.756 0.000 1.035 221 Y N 1.557 121.634 120.300 -0.372 0.000 2.338 221 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 221 Y C -1.040 174.758 175.900 -0.170 0.000 0.965 221 Y CA -1.028 56.914 58.100 -0.264 0.000 1.208 221 Y CB 0.510 38.914 38.460 -0.093 0.000 1.132 221 Y HN 0.079 nan 8.280 nan 0.000 0.469 222 F N 5.603 125.510 119.950 -0.072 0.000 2.438 222 F HA 0.301 4.828 4.527 0.000 0.000 0.356 222 F C 0.548 176.370 175.800 0.036 0.000 1.099 222 F CA -0.269 57.774 58.000 0.071 0.000 1.185 222 F CB 1.054 40.061 39.000 0.011 0.000 1.115 222 F HN 0.354 nan 8.300 nan 0.000 0.526 223 V N 0.593 120.740 119.914 0.389 0.000 3.307 223 V HA 0.188 4.308 4.120 0.000 0.000 0.244 223 V C -0.202 176.030 176.094 0.229 0.000 1.196 223 V CA 0.207 62.669 62.300 0.271 0.000 1.132 223 V CB 0.242 32.214 31.823 0.248 0.000 0.875 223 V HN 0.774 nan 8.190 nan 0.000 0.468 224 Q N -0.819 119.175 119.800 0.323 0.000 2.849 224 Q HA 0.625 4.965 4.340 0.000 0.000 0.267 224 Q C -1.821 174.407 176.000 0.380 0.000 0.957 224 Q CA 0.429 56.398 55.803 0.277 0.000 0.856 224 Q CB 1.331 30.170 28.738 0.167 0.000 1.740 224 Q HN 0.407 nan 8.270 nan 0.000 0.441 225 A N 1.471 124.429 122.820 0.229 0.000 2.539 225 A HA 0.952 5.272 4.320 0.000 0.000 0.296 225 A C -1.560 176.027 177.584 0.005 0.000 1.073 225 A CA -0.197 51.863 52.037 0.038 0.000 0.700 225 A CB 2.193 21.047 19.000 -0.243 0.000 1.296 225 A HN 1.040 nan 8.150 nan 0.000 0.405 226 V N 0.415 120.291 119.914 -0.063 0.000 3.147 226 V HA 0.575 4.695 4.120 0.000 0.000 0.306 226 V C -1.767 174.298 176.094 -0.048 0.000 1.209 226 V CA -0.576 61.733 62.300 0.015 0.000 1.023 226 V CB 2.289 34.203 31.823 0.153 0.000 1.059 226 V HN 1.004 nan 8.190 nan 0.000 0.435 227 D N 2.865 123.269 120.400 0.006 0.000 2.280 227 D HA 0.451 5.091 4.640 0.000 0.000 0.236 227 D C -1.628 174.774 176.300 0.169 0.000 1.082 227 D CA 0.297 54.294 54.000 -0.004 0.000 0.834 227 D CB 1.127 41.912 40.800 -0.024 0.000 1.100 227 D HN 0.547 nan 8.370 nan 0.000 0.486 228 Y N 3.321 123.628 120.300 0.011 0.000 2.252 228 Y HA 0.410 4.960 4.550 0.000 0.000 0.321 228 Y C 0.135 176.109 175.900 0.123 0.000 1.208 228 Y CA 0.446 58.608 58.100 0.103 0.000 1.258 228 Y CB 0.416 39.001 38.460 0.209 0.000 1.235 228 Y HN 0.704 nan 8.280 nan 0.000 0.408 229 G N 4.129 112.816 108.800 -0.189 0.000 2.593 229 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 229 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 229 G C 0.007 174.853 174.900 -0.091 0.000 1.312 229 G CA 0.091 45.125 45.100 -0.110 0.000 0.896 229 G HN 0.586 nan 8.290 nan 0.000 0.574 230 D N 0.443 120.750 120.400 -0.155 0.000 2.358 230 D HA 0.183 4.823 4.640 0.000 0.000 0.241 230 D C 0.327 176.254 176.300 -0.621 0.000 1.094 230 D CA 1.243 55.010 54.000 -0.389 0.000 0.907 230 D CB -0.144 40.355 40.800 -0.502 0.000 0.893 230 D HN 0.365 nan 8.370 nan 0.000 0.528 231 Y N -0.397 119.776 120.300 -0.212 0.000 2.545 231 Y HA 0.369 4.919 4.550 0.000 0.000 0.348 231 Y C 0.175 175.716 175.900 -0.599 0.000 1.002 231 Y CA -1.294 56.535 58.100 -0.453 0.000 1.039 231 Y CB 1.848 39.871 38.460 -0.728 0.000 1.271 231 Y HN -0.285 nan 8.280 nan 0.000 0.467 232 I N 2.284 122.536 120.570 -0.531 0.000 2.412 232 I HA 0.233 4.403 4.170 0.000 0.000 0.296 232 I C -1.187 174.421 176.117 -0.848 0.000 0.987 232 I CA -1.405 59.477 61.300 -0.696 0.000 1.180 232 I CB 1.043 38.523 38.000 -0.867 0.000 1.340 232 I HN 0.547 nan 8.210 nan 0.000 0.455 233 Y N 5.437 125.447 120.300 -0.484 0.000 2.388 233 Y HA 0.431 4.982 4.550 0.000 0.000 0.328 233 Y C -0.273 175.244 175.900 -0.638 0.000 0.963 233 Y CA -0.739 57.059 58.100 -0.502 0.000 1.240 233 Y CB 0.893 39.100 38.460 -0.422 0.000 1.118 233 Y HN 0.256 nan 8.280 nan 0.000 0.484 234 F N 3.527 123.400 119.950 -0.129 0.000 2.410 234 F HA 0.410 4.937 4.527 0.000 0.000 0.348 234 F C -0.465 175.284 175.800 -0.084 0.000 1.106 234 F CA -0.648 57.373 58.000 0.034 0.000 1.163 234 F CB 0.428 39.568 39.000 0.233 0.000 1.129 234 F HN 0.252 nan 8.300 nan 0.000 0.516 235 F N 4.991 125.167 119.950 0.377 0.000 2.361 235 F HA 0.493 5.020 4.527 0.000 0.000 0.364 235 F C -0.171 175.827 175.800 0.331 0.000 1.117 235 F CA -0.989 57.117 58.000 0.176 0.000 1.071 235 F CB 0.554 39.566 39.000 0.020 0.000 1.188 235 F HN 0.331 nan 8.300 nan 0.000 0.464 236 F N 0.965 121.106 119.950 0.317 0.000 2.814 236 F HA 0.856 5.383 4.527 0.000 0.000 0.353 236 F C -1.062 174.833 175.800 0.159 0.000 1.177 236 F CA -1.674 56.469 58.000 0.237 0.000 1.036 236 F CB 1.479 40.592 39.000 0.187 0.000 1.455 236 F HN 0.286 nan 8.300 nan 0.000 0.520 237 R N 0.403 121.104 120.500 0.335 0.000 2.725 237 R HA 0.701 5.042 4.340 0.000 0.000 0.277 237 R C -1.894 174.574 176.300 0.281 0.000 0.987 237 R CA -0.687 55.528 56.100 0.191 0.000 0.901 237 R CB 2.658 33.039 30.300 0.135 0.000 1.207 237 R HN 0.969 nan 8.270 nan 0.000 0.463 238 E N 2.401 122.730 120.200 0.216 0.000 2.446 238 E HA 0.393 4.743 4.350 0.000 0.000 0.276 238 E C -0.926 175.722 176.600 0.080 0.000 0.969 238 E CA -1.095 55.414 56.400 0.182 0.000 0.800 238 E CB 1.632 31.509 29.700 0.295 0.000 1.341 238 E HN 0.478 nan 8.360 nan 0.000 0.460 239 I N 1.635 122.228 120.570 0.038 0.000 2.581 239 I HA 0.139 4.309 4.170 0.000 0.000 0.285 239 I C 0.155 176.244 176.117 -0.048 0.000 1.129 239 I CA -0.004 61.282 61.300 -0.025 0.000 1.397 239 I CB 0.611 38.600 38.000 -0.018 0.000 1.399 239 I HN 0.614 nan 8.210 nan 0.000 0.537 240 A N 6.522 129.239 122.820 -0.171 0.000 2.454 240 A HA 0.289 4.610 4.320 0.000 0.000 0.260 240 A C 1.041 178.518 177.584 -0.180 0.000 1.106 240 A CA -0.526 51.367 52.037 -0.239 0.000 0.780 240 A CB 0.479 19.011 19.000 -0.780 0.000 1.044 240 A HN 0.746 nan 8.150 nan 0.000 0.498 241 V N 0.707 120.529 119.914 -0.155 0.000 3.406 241 V HA -0.035 4.085 4.120 0.000 0.000 0.263 241 V C 1.440 177.383 176.094 -0.251 0.000 1.172 241 V CA 1.582 63.810 62.300 -0.120 0.000 1.140 241 V CB -1.104 30.684 31.823 -0.057 0.000 0.784 241 V HN 0.817 nan 8.190 nan 0.000 0.467 242 E N 0.085 119.987 120.200 -0.497 0.000 2.051 242 E HA -0.072 4.278 4.350 0.000 0.000 0.189 242 E C 1.709 178.331 176.600 0.037 0.000 0.979 242 E CA 1.370 57.398 56.400 -0.619 0.000 0.803 242 E CB -0.298 29.140 29.700 -0.435 0.000 0.761 242 E HN 0.623 nan 8.360 nan 0.000 0.451 243 Y N 1.862 122.061 120.300 -0.168 0.000 2.524 243 Y HA 0.178 4.728 4.550 0.000 0.000 0.266 243 Y C 1.037 176.866 175.900 -0.119 0.000 1.180 243 Y CA -0.538 57.491 58.100 -0.117 0.000 1.244 243 Y CB -0.162 38.159 38.460 -0.232 0.000 1.125 243 Y HN 0.089 nan 8.280 nan 0.000 0.524 244 N N -0.496 118.175 118.700 -0.049 0.000 2.521 244 N HA -0.121 4.619 4.740 0.000 0.000 0.188 244 N C 1.323 176.806 175.510 -0.044 0.000 1.146 244 N CA 1.152 54.154 53.050 -0.081 0.000 0.893 244 N CB -0.495 37.972 38.487 -0.034 0.000 0.975 244 N HN 0.385 nan 8.380 nan 0.000 0.451 245 T N -1.581 112.976 114.554 0.006 0.000 2.718 245 T HA -0.243 4.107 4.350 0.000 0.000 0.266 245 T C 1.062 175.728 174.700 -0.057 0.000 1.033 245 T CA 1.121 63.230 62.100 0.015 0.000 1.151 245 T CB -0.171 68.739 68.868 0.071 0.000 0.853 245 T HN 0.371 nan 8.240 nan 0.000 0.466 246 M N 0.980 120.490 119.600 -0.151 0.000 2.165 246 M HA 0.505 4.985 4.480 0.000 0.000 0.283 246 M C 0.520 176.715 176.300 -0.175 0.000 0.978 246 M CA 0.417 55.626 55.300 -0.151 0.000 0.948 246 M CB 1.247 33.745 32.600 -0.170 0.000 1.599 246 M HN 0.650 nan 8.290 nan 0.000 0.450 247 G N 4.645 113.379 108.800 -0.111 0.000 2.575 247 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 247 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 247 G C -0.871 173.965 174.900 -0.107 0.000 1.264 247 G CA 0.355 45.396 45.100 -0.098 0.000 0.935 247 G HN 1.027 nan 8.290 nan 0.000 0.568 248 K N -1.060 119.280 120.400 -0.099 0.000 2.307 248 K HA 0.719 5.039 4.320 0.000 0.000 0.263 248 K C -0.657 175.865 176.600 -0.130 0.000 0.973 248 K CA -1.024 55.202 56.287 -0.102 0.000 0.846 248 K CB 2.156 34.618 32.500 -0.064 0.000 1.100 248 K HN 0.670 nan 8.250 nan 0.000 0.438 249 V N 3.299 123.102 119.914 -0.184 0.000 2.628 249 V HA 0.399 4.519 4.120 0.000 0.000 0.306 249 V C -0.402 175.536 176.094 -0.260 0.000 1.045 249 V CA -1.057 61.110 62.300 -0.222 0.000 0.905 249 V CB 1.727 33.379 31.823 -0.285 0.000 0.997 249 V HN 0.656 nan 8.190 nan 0.000 0.436 250 V N 3.496 123.310 119.914 -0.166 0.000 2.427 250 V HA 0.540 4.660 4.120 0.000 0.000 0.286 250 V C -0.518 175.593 176.094 0.029 0.000 1.034 250 V CA -0.385 61.871 62.300 -0.075 0.000 0.893 250 V CB 1.179 33.005 31.823 0.006 0.000 0.982 250 V HN 0.689 nan 8.190 nan 0.000 0.452 251 F N 4.548 124.486 119.950 -0.020 0.000 2.520 251 F HA 0.529 5.057 4.527 0.000 0.000 0.322 251 F C -2.222 173.549 175.800 -0.048 0.000 1.103 251 F CA -2.668 55.294 58.000 -0.063 0.000 0.926 251 F CB 3.341 42.270 39.000 -0.118 0.000 1.154 251 F HN 0.319 nan 8.300 nan 0.000 0.453 252 P HA 0.241 nan 4.420 nan 0.000 0.278 252 P C -1.138 176.089 177.300 -0.123 0.000 1.238 252 P CA -0.396 62.748 63.100 0.074 0.000 0.794 252 P CB 1.191 33.075 31.700 0.307 0.000 0.955 253 R N 0.971 121.282 120.500 -0.316 0.000 2.837 253 R HA 0.696 5.036 4.340 0.000 0.000 0.271 253 R C -1.206 174.804 176.300 -0.484 0.000 0.993 253 R CA -1.144 54.641 56.100 -0.524 0.000 0.931 253 R CB 2.194 31.917 30.300 -0.962 0.000 1.206 253 R HN 0.325 nan 8.270 nan 0.000 0.474 254 V N 0.570 120.254 119.914 -0.383 0.000 2.638 254 V HA 0.828 4.948 4.120 0.000 0.000 0.306 254 V C -1.190 174.844 176.094 -0.099 0.000 1.052 254 V CA -0.477 61.606 62.300 -0.361 0.000 0.885 254 V CB 1.711 33.285 31.823 -0.416 0.000 0.999 254 V HN 0.934 nan 8.190 nan 0.000 0.424 255 A N 5.759 128.566 122.820 -0.020 0.000 2.401 255 A HA 0.893 5.213 4.320 0.000 0.000 0.310 255 A C -0.862 176.669 177.584 -0.088 0.000 1.075 255 A CA -0.738 51.281 52.037 -0.030 0.000 0.746 255 A CB 1.937 20.938 19.000 0.002 0.000 1.277 255 A HN 1.045 nan 8.150 nan 0.000 0.425 256 Q N 0.151 119.655 119.800 -0.494 0.000 2.345 256 Q HA 0.768 5.108 4.340 0.000 0.000 0.268 256 Q C -0.912 174.877 176.000 -0.353 0.000 1.054 256 Q CA -0.909 54.550 55.803 -0.574 0.000 0.835 256 Q CB 2.062 30.168 28.738 -1.053 0.000 1.339 256 Q HN 1.148 nan 8.270 nan 0.000 0.447 257 V N -1.293 118.492 119.914 -0.214 0.000 2.789 257 V HA 0.552 4.672 4.120 0.000 0.000 0.311 257 V C -0.417 175.740 176.094 0.105 0.000 1.073 257 V CA -1.070 61.196 62.300 -0.056 0.000 0.921 257 V CB 1.371 32.999 31.823 -0.325 0.000 1.009 257 V HN 1.039 nan 8.190 nan 0.000 0.426 258 c N 4.137 122.858 118.600 0.202 0.000 2.629 258 c HA 0.260 4.830 4.570 0.000 0.000 0.410 258 c C 2.020 176.192 174.090 0.137 0.000 1.339 258 c CA -0.054 56.293 56.329 0.029 0.000 1.810 258 c CB -0.232 42.317 42.510 0.065 0.000 2.549 258 c HN 1.105 nan 8.230 nan 0.000 0.589 259 K N 2.365 122.765 120.400 -0.000 0.000 2.211 259 K HA -0.137 4.183 4.320 0.000 0.000 0.204 259 K C 1.515 178.212 176.600 0.162 0.000 1.047 259 K CA 1.364 57.728 56.287 0.128 0.000 0.935 259 K CB -0.037 32.462 32.500 -0.002 0.000 0.728 259 K HN 0.788 nan 8.250 nan 0.000 0.452 260 N N 0.446 119.192 118.700 0.077 0.000 2.327 260 N HA -0.055 4.685 4.740 0.000 0.000 0.231 260 N C -0.717 174.854 175.510 0.102 0.000 1.130 260 N CA 0.031 53.121 53.050 0.066 0.000 0.845 260 N CB 0.241 38.740 38.487 0.019 0.000 1.073 260 N HN -0.023 nan 8.380 nan 0.000 0.496 261 D N 1.143 121.653 120.400 0.183 0.000 2.350 261 D HA 0.127 4.767 4.640 0.000 0.000 0.249 261 D C 0.617 176.957 176.300 0.065 0.000 1.119 261 D CA -0.093 54.030 54.000 0.206 0.000 0.886 261 D CB 1.148 42.196 40.800 0.413 0.000 1.195 261 D HN 0.096 nan 8.370 nan 0.000 0.437 262 M N 1.668 121.291 119.600 0.039 0.000 2.289 262 M HA 0.229 4.710 4.480 0.000 0.000 0.335 262 M C 0.689 176.962 176.300 -0.044 0.000 0.961 262 M CA -0.138 55.141 55.300 -0.034 0.000 1.018 262 M CB 0.276 32.855 32.600 -0.035 0.000 1.678 262 M HN 0.581 nan 8.290 nan 0.000 0.589 263 G N 0.508 109.308 108.800 0.001 0.000 2.730 263 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 263 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 263 G C 0.032 174.972 174.900 0.067 0.000 1.343 263 G CA -0.628 44.474 45.100 0.004 0.000 0.826 263 G HN 0.501 nan 8.290 nan 0.000 0.582 264 G N -0.131 108.721 108.800 0.086 0.000 2.468 264 G HA2 0.688 4.649 3.960 0.000 0.000 0.264 264 G HA3 0.688 4.649 3.960 0.000 0.000 0.264 264 G C 1.407 176.355 174.900 0.080 0.000 1.460 264 G CA 1.360 46.535 45.100 0.124 0.000 1.060 264 G HN 2.179 nan 8.290 nan 0.000 0.543 265 S N -1.855 113.897 115.700 0.088 0.000 2.154 265 S HA 0.153 4.623 4.470 0.000 0.000 0.201 265 S C 1.213 175.836 174.600 0.039 0.000 1.305 265 S CA 0.369 58.607 58.200 0.063 0.000 1.238 265 S CB 0.153 63.401 63.200 0.080 0.000 0.810 265 S HN 0.422 nan 8.310 nan 0.000 0.411 266 Q N -0.148 119.674 119.800 0.037 0.000 2.316 266 Q HA 0.306 4.646 4.340 0.000 0.000 0.235 266 Q C 2.053 178.068 176.000 0.025 0.000 0.863 266 Q CA 0.210 56.027 55.803 0.023 0.000 0.939 266 Q CB 0.342 29.091 28.738 0.019 0.000 1.108 266 Q HN 0.654 nan 8.270 nan 0.000 0.522 267 R N -0.494 120.029 120.500 0.038 0.000 2.146 267 R HA 0.217 4.557 4.340 0.000 0.000 0.206 267 R C 0.436 176.762 176.300 0.043 0.000 1.049 267 R CA 0.430 56.553 56.100 0.038 0.000 1.029 267 R CB 0.848 31.176 30.300 0.046 0.000 0.949 267 R HN -0.156 nan 8.270 nan 0.000 0.471 268 V N 1.591 121.539 119.914 0.057 0.000 2.588 268 V HA 0.203 4.324 4.120 0.000 0.000 0.304 268 V C 0.283 176.420 176.094 0.071 0.000 1.042 268 V CA -0.892 61.450 62.300 0.069 0.000 0.877 268 V CB 1.947 33.829 31.823 0.098 0.000 0.996 268 V HN 0.288 nan 8.190 nan 0.000 0.425 269 L N 1.310 122.564 121.223 0.052 0.000 3.839 269 L HA -0.174 4.166 4.340 0.000 0.000 0.416 269 L C 0.921 177.804 176.870 0.022 0.000 1.195 269 L CA 0.745 55.612 54.840 0.045 0.000 0.946 269 L CB -0.788 41.352 42.059 0.134 0.000 1.891 269 L HN 0.882 nan 8.230 nan 0.000 0.963 270 E N 2.051 122.253 120.200 0.002 0.000 2.417 270 E HA 0.012 4.362 4.350 0.000 0.000 0.261 270 E C 0.713 177.280 176.600 -0.055 0.000 1.000 270 E CA 0.015 56.404 56.400 -0.017 0.000 0.919 270 E CB 0.342 30.033 29.700 -0.016 0.000 0.955 270 E HN 0.201 nan 8.360 nan 0.000 0.455 271 K N 2.243 122.596 120.400 -0.078 0.000 3.281 271 K HA -0.231 4.090 4.320 0.000 0.000 0.295 271 K C -0.773 175.721 176.600 -0.177 0.000 1.233 271 K CA 0.826 57.036 56.287 -0.129 0.000 0.866 271 K CB -0.962 31.476 32.500 -0.104 0.000 1.265 271 K HN 0.660 nan 8.250 nan 0.000 0.482 272 Q N -0.707 119.003 119.800 -0.149 0.000 2.345 272 Q HA 0.303 4.643 4.340 0.000 0.000 0.275 272 Q C -1.060 174.944 176.000 0.006 0.000 1.063 272 Q CA -0.841 54.867 55.803 -0.157 0.000 0.819 272 Q CB 0.994 29.641 28.738 -0.153 0.000 1.356 272 Q HN 0.185 nan 8.270 nan 0.000 0.418 273 W N 1.531 122.915 121.300 0.140 0.000 2.571 273 W HA -0.076 4.585 4.660 0.000 0.000 0.334 273 W C 1.218 177.963 176.519 0.377 0.000 1.141 273 W CA 1.069 58.588 57.345 0.289 0.000 1.299 273 W CB 0.276 29.986 29.460 0.417 0.000 1.154 273 W HN 0.671 nan 8.180 nan 0.000 0.563 274 T N -2.188 112.706 114.554 0.567 0.000 3.182 274 T HA 0.151 4.501 4.350 0.000 0.000 0.277 274 T C 0.604 175.515 174.700 0.351 0.000 1.013 274 T CA 0.103 62.459 62.100 0.427 0.000 0.900 274 T CB -0.214 68.888 68.868 0.390 0.000 1.098 274 T HN 0.405 nan 8.240 nan 0.000 0.543 275 S N -0.067 115.882 115.700 0.414 0.000 3.082 275 S HA 0.370 4.840 4.470 0.000 0.000 0.253 275 S C -0.444 174.248 174.600 0.154 0.000 0.961 275 S CA -0.753 57.605 58.200 0.265 0.000 1.129 275 S CB -0.687 62.690 63.200 0.295 0.000 1.083 275 S HN 0.331 nan 8.310 nan 0.000 0.605 276 F N 3.339 123.298 119.950 0.014 0.000 2.434 276 F HA 0.633 5.161 4.527 0.000 0.000 0.358 276 F C -0.587 175.046 175.800 -0.277 0.000 1.136 276 F CA -0.848 57.019 58.000 -0.222 0.000 1.157 276 F CB 0.189 38.985 39.000 -0.340 0.000 1.167 276 F HN 0.162 nan 8.300 nan 0.000 0.539 277 L N 6.792 127.625 121.223 -0.651 0.000 2.381 277 L HA 0.536 4.876 4.340 0.000 0.000 0.268 277 L C -0.857 175.714 176.870 -0.498 0.000 0.997 277 L CA -1.066 53.502 54.840 -0.453 0.000 0.818 277 L CB 2.261 44.268 42.059 -0.087 0.000 1.310 277 L HN 0.487 nan 8.230 nan 0.000 0.416 278 K N 1.681 121.920 120.400 -0.268 0.000 2.340 278 K HA 0.989 5.309 4.320 0.000 0.000 0.244 278 K C -1.314 175.259 176.600 -0.046 0.000 0.973 278 K CA -0.860 55.357 56.287 -0.116 0.000 0.828 278 K CB 2.802 35.222 32.500 -0.132 0.000 1.226 278 K HN 0.579 nan 8.250 nan 0.000 0.437 279 A N 1.416 124.137 122.820 -0.166 0.000 2.520 279 A HA 0.438 4.758 4.320 0.000 0.000 0.298 279 A C -1.166 176.229 177.584 -0.315 0.000 1.051 279 A CA -0.949 50.908 52.037 -0.301 0.000 0.690 279 A CB 1.569 20.251 19.000 -0.530 0.000 1.281 279 A HN 0.836 nan 8.150 nan 0.000 0.402 280 R N 1.849 122.150 120.500 -0.333 0.000 2.570 280 R HA 0.360 4.700 4.340 0.000 0.000 0.277 280 R C -0.929 175.147 176.300 -0.373 0.000 1.039 280 R CA -0.020 55.834 56.100 -0.410 0.000 1.065 280 R CB 0.105 30.029 30.300 -0.627 0.000 0.964 280 R HN 0.667 nan 8.270 nan 0.000 0.428 281 L N 3.026 124.058 121.223 -0.319 0.000 2.399 281 L HA 0.228 4.568 4.340 0.000 0.000 0.266 281 L C 0.315 177.044 176.870 -0.234 0.000 1.114 281 L CA -0.658 54.051 54.840 -0.219 0.000 0.804 281 L CB 1.059 43.004 42.059 -0.190 0.000 1.146 281 L HN 0.628 nan 8.230 nan 0.000 0.451 282 N N 1.557 120.212 118.700 -0.075 0.000 2.621 282 N HA 0.178 4.918 4.740 0.000 0.000 0.237 282 N C -1.538 173.929 175.510 -0.072 0.000 0.997 282 N CA -0.276 52.704 53.050 -0.117 0.000 0.918 282 N CB 1.114 39.538 38.487 -0.105 0.000 1.122 282 N HN 0.519 nan 8.380 nan 0.000 0.510 283 c N 4.211 122.698 118.600 -0.188 0.000 2.362 283 c HA 0.784 5.354 4.570 0.000 0.000 0.309 283 c C -0.456 173.634 174.090 0.000 0.000 1.110 283 c CA -0.251 55.918 56.329 -0.267 0.000 1.485 283 c CB -1.785 40.187 42.510 -0.897 0.000 1.949 283 c HN 0.741 nan 8.230 nan 0.000 0.419 284 S N 3.664 119.398 115.700 0.057 0.000 2.579 284 S HA 0.750 5.220 4.470 0.000 0.000 0.272 284 S C -1.290 173.365 174.600 0.092 0.000 1.141 284 S CA -0.686 57.582 58.200 0.114 0.000 0.843 284 S CB 1.300 64.411 63.200 -0.150 0.000 1.122 284 S HN 0.487 nan 8.310 nan 0.000 0.468 285 V N 2.838 122.869 119.914 0.194 0.000 2.348 285 V HA 0.441 4.561 4.120 0.000 0.000 0.270 285 V C -2.370 173.764 176.094 0.067 0.000 1.037 285 V CA -1.612 60.743 62.300 0.092 0.000 0.872 285 V CB 0.657 32.509 31.823 0.049 0.000 1.002 285 V HN 0.765 nan 8.190 nan 0.000 0.464 286 P HA 0.499 nan 4.420 nan 0.000 0.279 286 P C 0.172 177.493 177.300 0.036 0.000 1.239 286 P CA 0.192 63.350 63.100 0.097 0.000 0.789 286 P CB 1.386 33.139 31.700 0.089 0.000 0.933 287 G N 1.121 109.914 108.800 -0.011 0.000 3.021 287 G HA2 0.287 4.248 3.960 0.000 0.000 0.290 287 G HA3 0.287 4.248 3.960 0.000 0.000 0.290 287 G C 0.136 174.932 174.900 -0.173 0.000 1.291 287 G CA -0.501 44.554 45.100 -0.075 0.000 0.834 287 G HN 0.417 nan 8.290 nan 0.000 0.564 288 D N -0.529 119.786 120.400 -0.142 0.000 2.144 288 D HA -0.067 4.574 4.640 0.000 0.000 0.199 288 D C 1.285 177.424 176.300 -0.268 0.000 0.984 288 D CA 1.502 55.407 54.000 -0.158 0.000 0.834 288 D CB -0.291 40.456 40.800 -0.089 0.000 0.955 288 D HN 0.470 nan 8.370 nan 0.000 0.465 289 S N -0.011 115.536 115.700 -0.255 0.000 2.552 289 S HA 0.417 4.887 4.470 0.000 0.000 0.314 289 S C -0.867 173.559 174.600 -0.290 0.000 1.099 289 S CA -1.020 56.989 58.200 -0.318 0.000 1.070 289 S CB 0.907 64.044 63.200 -0.105 0.000 0.998 289 S HN 0.212 nan 8.310 nan 0.000 0.474 290 H N 1.905 120.907 119.070 -0.113 0.000 2.582 290 H HA 0.487 5.044 4.556 0.000 0.000 0.345 290 H C -0.899 174.253 175.328 -0.293 0.000 1.104 290 H CA -0.895 55.009 56.048 -0.239 0.000 1.390 290 H CB 0.279 29.766 29.762 -0.459 0.000 1.461 290 H HN 0.653 nan 8.280 nan 0.000 0.551 291 F N 3.693 123.552 119.950 -0.151 0.000 2.371 291 F HA 0.283 4.810 4.527 0.000 0.000 0.363 291 F C -1.023 174.686 175.800 -0.153 0.000 1.122 291 F CA -0.885 57.047 58.000 -0.112 0.000 1.129 291 F CB -0.248 38.793 39.000 0.067 0.000 1.173 291 F HN 0.483 nan 8.300 nan 0.000 0.489 292 Y N 4.812 124.841 120.300 -0.452 0.000 2.307 292 Y HA 0.411 4.961 4.550 0.000 0.000 0.324 292 Y C -0.561 174.923 175.900 -0.693 0.000 1.238 292 Y CA -0.451 57.425 58.100 -0.372 0.000 1.280 292 Y CB 0.841 39.177 38.460 -0.206 0.000 1.248 292 Y HN 0.372 nan 8.280 nan 0.000 0.508 293 F N 1.775 121.632 119.950 -0.154 0.000 2.426 293 F HA 0.377 4.904 4.527 0.000 0.000 0.348 293 F C 0.575 176.342 175.800 -0.055 0.000 1.124 293 F CA -0.608 57.322 58.000 -0.117 0.000 1.008 293 F CB 1.048 40.011 39.000 -0.062 0.000 1.139 293 F HN 0.558 nan 8.300 nan 0.000 0.452 294 N N 2.122 120.944 118.700 0.203 0.000 2.382 294 N HA 0.121 4.862 4.740 0.000 0.000 0.200 294 N C 0.175 175.883 175.510 0.331 0.000 1.122 294 N CA 0.302 53.499 53.050 0.244 0.000 0.870 294 N CB 0.956 39.552 38.487 0.182 0.000 1.176 294 N HN 0.259 nan 8.380 nan 0.000 0.474 295 I N 3.452 124.189 120.570 0.277 0.000 2.270 295 I HA 0.101 4.271 4.170 0.000 0.000 0.300 295 I C 0.264 176.461 176.117 0.133 0.000 1.186 295 I CA -0.890 60.504 61.300 0.157 0.000 1.431 295 I CB -1.292 36.761 38.000 0.088 0.000 1.485 295 I HN 0.025 nan 8.210 nan 0.000 0.650 296 L N 7.139 128.394 121.223 0.053 0.000 2.513 296 L HA 0.018 4.358 4.340 0.000 0.000 0.272 296 L C 1.184 177.949 176.870 -0.175 0.000 1.187 296 L CA 1.093 55.753 54.840 -0.301 0.000 0.895 296 L CB 0.463 42.346 42.059 -0.293 0.000 1.147 296 L HN 0.489 nan 8.230 nan 0.000 0.483 297 Q N 4.818 124.493 119.800 -0.209 0.000 2.431 297 Q HA 0.482 4.822 4.340 0.000 0.000 0.244 297 Q C -0.081 175.892 176.000 -0.046 0.000 0.880 297 Q CA 0.758 56.519 55.803 -0.070 0.000 0.954 297 Q CB 0.612 29.331 28.738 -0.031 0.000 1.105 297 Q HN 0.758 nan 8.270 nan 0.000 0.558 298 A N 0.422 123.152 122.820 -0.151 0.000 2.566 298 A HA 0.614 4.934 4.320 0.000 0.000 0.297 298 A C -1.247 176.194 177.584 -0.238 0.000 1.059 298 A CA -0.486 51.476 52.037 -0.126 0.000 0.691 298 A CB 1.612 20.564 19.000 -0.080 0.000 1.282 298 A HN -0.058 nan 8.150 nan 0.000 0.401 299 V N 1.640 121.416 119.914 -0.230 0.000 2.735 299 V HA 0.725 4.845 4.120 0.000 0.000 0.310 299 V C 0.706 176.659 176.094 -0.235 0.000 1.061 299 V CA -0.058 62.016 62.300 -0.377 0.000 0.913 299 V CB 2.078 33.455 31.823 -0.744 0.000 1.005 299 V HN 1.233 nan 8.190 nan 0.000 0.428 300 T N -0.186 114.233 114.554 -0.225 0.000 2.824 300 T HA 0.358 4.708 4.350 0.000 0.000 0.277 300 T C -0.097 174.547 174.700 -0.093 0.000 0.975 300 T CA -0.712 61.315 62.100 -0.122 0.000 0.966 300 T CB 0.819 69.628 68.868 -0.098 0.000 1.054 300 T HN 0.565 nan 8.240 nan 0.000 0.533 301 D N 0.201 120.584 120.400 -0.029 0.000 2.371 301 D HA 0.233 4.873 4.640 0.000 0.000 0.242 301 D C 0.272 176.574 176.300 0.003 0.000 1.218 301 D CA -0.347 53.660 54.000 0.012 0.000 0.945 301 D CB 0.765 41.587 40.800 0.036 0.000 1.137 301 D HN 0.379 nan 8.370 nan 0.000 0.464 302 V N 1.606 121.544 119.914 0.040 0.000 2.673 302 V HA 0.073 4.193 4.120 0.000 0.000 0.303 302 V C 0.628 176.746 176.094 0.040 0.000 1.046 302 V CA 0.502 62.817 62.300 0.025 0.000 1.126 302 V CB -0.101 31.775 31.823 0.088 0.000 0.934 302 V HN 0.253 nan 8.190 nan 0.000 0.487 303 I N 3.561 124.142 120.570 0.018 0.000 3.042 303 I HA 0.635 4.805 4.170 0.000 0.000 0.310 303 I C -0.336 175.809 176.117 0.046 0.000 1.117 303 I CA -1.225 60.096 61.300 0.036 0.000 1.003 303 I CB 2.148 40.162 38.000 0.023 0.000 1.228 303 I HN 0.350 nan 8.210 nan 0.000 0.443 304 R N 3.193 123.728 120.500 0.058 0.000 2.229 304 R HA 0.733 5.073 4.340 0.000 0.000 0.332 304 R C -1.588 174.748 176.300 0.060 0.000 0.989 304 R CA -0.124 56.011 56.100 0.060 0.000 0.842 304 R CB 0.490 30.827 30.300 0.062 0.000 1.119 304 R HN 0.584 nan 8.270 nan 0.000 0.456 305 I N 3.877 124.486 120.570 0.065 0.000 2.499 305 I HA 0.259 4.429 4.170 0.000 0.000 0.288 305 I C -0.281 175.872 176.117 0.060 0.000 1.048 305 I CA -0.975 60.376 61.300 0.085 0.000 1.062 305 I CB 2.023 40.117 38.000 0.157 0.000 1.238 305 I HN 0.669 nan 8.210 nan 0.000 0.426 306 N N 4.557 123.276 118.700 0.033 0.000 2.725 306 N HA -0.187 4.553 4.740 0.000 0.000 0.251 306 N C 0.870 176.365 175.510 -0.024 0.000 1.031 306 N CA 1.450 54.496 53.050 -0.006 0.000 0.720 306 N CB -0.757 37.714 38.487 -0.026 0.000 0.930 306 N HN 1.160 nan 8.380 nan 0.000 0.543 307 G N -0.823 107.976 108.800 -0.002 0.000 2.258 307 G HA2 -0.371 3.590 3.960 0.000 0.000 0.274 307 G HA3 -0.371 3.590 3.960 0.000 0.000 0.274 307 G C -0.007 174.892 174.900 -0.001 0.000 1.021 307 G CA 0.843 45.943 45.100 -0.001 0.000 0.798 307 G HN 0.659 nan 8.290 nan 0.000 0.507 308 R N -0.215 120.290 120.500 0.008 0.000 2.599 308 R HA 0.449 4.789 4.340 0.000 0.000 0.295 308 R C -1.293 175.028 176.300 0.035 0.000 0.963 308 R CA -1.089 55.018 56.100 0.012 0.000 0.883 308 R CB 1.393 31.688 30.300 -0.009 0.000 1.171 308 R HN 0.037 nan 8.270 nan 0.000 0.450 309 D N 2.839 123.268 120.400 0.049 0.000 2.336 309 D HA 0.214 4.854 4.640 0.000 0.000 0.249 309 D C -0.225 176.038 176.300 -0.062 0.000 1.213 309 D CA 0.092 54.115 54.000 0.039 0.000 0.870 309 D CB 1.387 42.284 40.800 0.161 0.000 1.076 309 D HN 0.269 nan 8.370 nan 0.000 0.483 310 V N -0.085 119.796 119.914 -0.056 0.000 3.040 310 V HA 0.805 4.925 4.120 0.000 0.000 0.312 310 V C -0.067 175.969 176.094 -0.097 0.000 1.115 310 V CA -1.060 61.193 62.300 -0.078 0.000 0.998 310 V CB 1.792 33.584 31.823 -0.052 0.000 1.042 310 V HN 0.233 nan 8.190 nan 0.000 0.433 311 V N 0.326 120.176 119.914 -0.106 0.000 2.864 311 V HA 0.865 4.985 4.120 0.000 0.000 0.314 311 V C -0.936 175.056 176.094 -0.170 0.000 1.073 311 V CA -0.880 61.327 62.300 -0.155 0.000 0.956 311 V CB 1.671 33.345 31.823 -0.248 0.000 1.023 311 V HN 0.825 nan 8.190 nan 0.000 0.435 312 L N 3.277 124.376 121.223 -0.206 0.000 2.333 312 L HA 0.906 5.247 4.340 0.000 0.000 0.280 312 L C 0.286 177.037 176.870 -0.198 0.000 1.004 312 L CA -0.157 54.558 54.840 -0.208 0.000 0.820 312 L CB 1.484 43.419 42.059 -0.205 0.000 1.247 312 L HN 1.135 nan 8.230 nan 0.000 0.416 313 A N 1.434 124.186 122.820 -0.113 0.000 2.350 313 A HA 0.827 5.147 4.320 0.000 0.000 0.324 313 A C -0.210 177.311 177.584 -0.106 0.000 1.118 313 A CA -0.461 51.449 52.037 -0.213 0.000 0.783 313 A CB 1.097 19.895 19.000 -0.336 0.000 1.236 313 A HN 0.643 nan 8.150 nan 0.000 0.457 314 T N -0.598 113.815 114.554 -0.236 0.000 2.907 314 T HA 0.799 5.149 4.350 0.000 0.000 0.284 314 T C -0.485 174.051 174.700 -0.275 0.000 1.004 314 T CA -0.245 61.806 62.100 -0.083 0.000 1.063 314 T CB 0.538 69.387 68.868 -0.031 0.000 0.992 314 T HN 0.332 nan 8.240 nan 0.000 0.483 315 F N 0.057 120.035 119.950 0.046 0.000 2.790 315 F HA 0.827 5.354 4.527 0.000 0.000 0.337 315 F C 0.476 176.402 175.800 0.211 0.000 1.163 315 F CA -0.782 57.289 58.000 0.119 0.000 0.997 315 F CB 2.014 41.115 39.000 0.170 0.000 1.437 315 F HN 0.991 nan 8.300 nan 0.000 0.512 316 S N -1.385 114.612 115.700 0.496 0.000 2.611 316 S HA 0.568 5.038 4.470 0.000 0.000 0.268 316 S C -1.255 173.515 174.600 0.283 0.000 1.156 316 S CA -0.901 57.564 58.200 0.442 0.000 0.817 316 S CB 0.905 64.265 63.200 0.268 0.000 1.122 316 S HN 0.692 nan 8.310 nan 0.000 0.466 317 T N 1.554 116.201 114.554 0.156 0.000 2.898 317 T HA 0.489 4.839 4.350 0.000 0.000 0.301 317 T C -2.683 172.047 174.700 0.050 0.000 1.049 317 T CA -0.886 61.214 62.100 -0.000 0.000 1.095 317 T CB -0.427 68.434 68.868 -0.011 0.000 0.976 317 T HN 0.526 nan 8.240 nan 0.000 0.539 318 P HA -0.026 nan 4.420 nan 0.000 0.266 318 P C 0.394 177.740 177.300 0.077 0.000 1.193 318 P CA -0.173 62.959 63.100 0.052 0.000 0.770 318 P CB 0.247 31.962 31.700 0.024 0.000 0.836 319 Y N 3.486 123.780 120.300 -0.009 0.000 2.114 319 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 319 Y C 1.085 176.983 175.900 -0.003 0.000 1.165 319 Y CA 1.544 59.641 58.100 -0.005 0.000 1.148 319 Y CB -0.246 38.206 38.460 -0.013 0.000 0.972 319 Y HN 0.263 nan 8.280 nan 0.000 0.504 320 N N 1.382 119.986 118.700 -0.160 0.000 2.807 320 N HA 0.203 4.943 4.740 0.000 0.000 0.259 320 N C -1.701 173.734 175.510 -0.125 0.000 1.149 320 N CA 0.532 53.441 53.050 -0.235 0.000 1.042 320 N CB 0.019 38.443 38.487 -0.105 0.000 1.367 320 N HN 0.432 nan 8.380 nan 0.000 0.516 321 S N 0.671 116.289 115.700 -0.137 0.000 2.643 321 S HA 0.370 4.840 4.470 0.000 0.000 0.266 321 S C -0.656 173.897 174.600 -0.079 0.000 1.130 321 S CA -1.060 57.094 58.200 -0.076 0.000 0.817 321 S CB -0.025 63.156 63.200 -0.030 0.000 1.107 321 S HN 0.164 nan 8.310 nan 0.000 0.471 322 I N 2.524 123.057 120.570 -0.061 0.000 2.598 322 I HA 0.269 4.439 4.170 0.000 0.000 0.284 322 I C -2.014 174.080 176.117 -0.039 0.000 1.140 322 I CA -1.533 59.725 61.300 -0.070 0.000 1.420 322 I CB 0.174 38.113 38.000 -0.102 0.000 1.387 322 I HN 0.430 nan 8.210 nan 0.000 0.553 323 P HA 0.163 nan 4.420 nan 0.000 0.270 323 P C -0.180 177.148 177.300 0.046 0.000 1.242 323 P CA 0.099 63.204 63.100 0.010 0.000 0.768 323 P CB 0.784 32.478 31.700 -0.010 0.000 0.820 324 G N 1.578 110.462 108.800 0.139 0.000 2.659 324 G HA2 0.616 4.576 3.960 0.000 0.000 0.296 324 G HA3 0.616 4.576 3.960 0.000 0.000 0.296 324 G C -1.448 173.748 174.900 0.492 0.000 1.369 324 G CA -0.553 44.725 45.100 0.296 0.000 0.937 324 G HN 0.382 nan 8.290 nan 0.000 0.485 325 S N -1.020 114.993 115.700 0.521 0.000 2.541 325 S HA 0.884 5.354 4.470 0.000 0.000 0.280 325 S C -0.278 174.352 174.600 0.050 0.000 1.112 325 S CA -0.432 58.002 58.200 0.390 0.000 0.925 325 S CB 1.920 65.280 63.200 0.266 0.000 1.067 325 S HN 1.549 nan 8.310 nan 0.000 0.479 326 A N 1.371 124.034 122.820 -0.262 0.000 2.469 326 A HA 0.897 5.217 4.320 0.000 0.000 0.299 326 A C -1.276 176.287 177.584 -0.035 0.000 1.098 326 A CA -0.840 50.921 52.037 -0.459 0.000 0.737 326 A CB 1.335 19.548 19.000 -1.312 0.000 1.312 326 A HN 0.727 nan 8.150 nan 0.000 0.414 327 V N 0.297 120.223 119.914 0.021 0.000 2.407 327 V HA 0.417 4.537 4.120 0.000 0.000 0.291 327 V C -0.505 175.591 176.094 0.003 0.000 1.018 327 V CA -0.565 61.792 62.300 0.095 0.000 0.842 327 V CB 0.696 32.612 31.823 0.155 0.000 0.996 327 V HN 0.945 nan 8.190 nan 0.000 0.426 328 c N 4.076 122.706 118.600 0.051 0.000 2.411 328 c HA 0.922 5.492 4.570 0.000 0.000 0.330 328 c C 0.677 174.591 174.090 -0.293 0.000 1.224 328 c CA -0.470 55.776 56.329 -0.137 0.000 1.770 328 c CB 1.237 43.734 42.510 -0.023 0.000 2.297 328 c HN 1.009 nan 8.230 nan 0.000 0.507 329 A N 2.343 124.713 122.820 -0.749 0.000 2.340 329 A HA 0.854 5.174 4.320 0.000 0.000 0.331 329 A C -1.651 175.563 177.584 -0.616 0.000 1.140 329 A CA -0.305 51.314 52.037 -0.697 0.000 0.801 329 A CB 0.618 18.843 19.000 -1.291 0.000 1.234 329 A HN 0.849 nan 8.150 nan 0.000 0.469 330 Y N 0.729 120.889 120.300 -0.234 0.000 2.346 330 Y HA 0.271 4.821 4.550 0.000 0.000 0.332 330 Y C -0.118 175.696 175.900 -0.143 0.000 0.985 330 Y CA -0.712 57.298 58.100 -0.150 0.000 1.112 330 Y CB 1.882 40.272 38.460 -0.117 0.000 1.170 330 Y HN 0.697 nan 8.280 nan 0.000 0.447 331 D N 4.046 124.434 120.400 -0.019 0.000 2.339 331 D HA 0.044 4.684 4.640 0.000 0.000 0.256 331 D C 0.975 177.223 176.300 -0.086 0.000 1.214 331 D CA 0.087 54.057 54.000 -0.049 0.000 0.877 331 D CB 1.053 41.827 40.800 -0.044 0.000 1.111 331 D HN 0.568 nan 8.370 nan 0.000 0.478 332 M N 3.667 123.164 119.600 -0.171 0.000 2.435 332 M HA -0.171 4.309 4.480 0.000 0.000 0.262 332 M C 1.599 177.791 176.300 -0.181 0.000 1.065 332 M CA 0.795 55.900 55.300 -0.325 0.000 1.076 332 M CB -0.428 31.713 32.600 -0.764 0.000 1.403 332 M HN 0.436 nan 8.290 nan 0.000 0.454 333 L N -0.119 121.066 121.223 -0.063 0.000 2.131 333 L HA -0.126 4.214 4.340 0.000 0.000 0.206 333 L C 1.808 178.655 176.870 -0.039 0.000 1.087 333 L CA 1.372 56.213 54.840 0.003 0.000 0.767 333 L CB -0.734 41.342 42.059 0.029 0.000 0.917 333 L HN 0.182 nan 8.230 nan 0.000 0.441 334 D N -0.389 119.972 120.400 -0.065 0.000 2.144 334 D HA -0.126 4.514 4.640 0.000 0.000 0.200 334 D C 2.353 178.568 176.300 -0.141 0.000 0.978 334 D CA 1.068 55.017 54.000 -0.084 0.000 0.833 334 D CB -0.073 40.687 40.800 -0.066 0.000 0.961 334 D HN 0.239 nan 8.370 nan 0.000 0.470 335 I N 0.961 121.428 120.570 -0.171 0.000 2.179 335 I HA -0.282 3.888 4.170 0.000 0.000 0.242 335 I C 2.404 178.376 176.117 -0.241 0.000 1.088 335 I CA 1.141 62.273 61.300 -0.281 0.000 1.357 335 I CB -0.312 37.451 38.000 -0.396 0.000 1.051 335 I HN -0.030 nan 8.210 nan 0.000 0.409 336 A N 0.787 123.533 122.820 -0.123 0.000 1.902 336 A HA -0.232 4.088 4.320 0.000 0.000 0.217 336 A C 2.049 179.634 177.584 0.001 0.000 1.181 336 A CA 1.925 53.987 52.037 0.041 0.000 0.623 336 A CB -0.716 18.342 19.000 0.096 0.000 0.818 336 A HN 0.405 nan 8.150 nan 0.000 0.443 337 N N 0.007 118.667 118.700 -0.066 0.000 2.272 337 N HA -0.113 4.627 4.740 0.000 0.000 0.185 337 N C 1.545 176.959 175.510 -0.160 0.000 1.014 337 N CA 1.425 54.425 53.050 -0.084 0.000 0.870 337 N CB -0.329 38.112 38.487 -0.077 0.000 0.975 337 N HN 0.272 nan 8.380 nan 0.000 0.433 338 V N -0.018 119.720 119.914 -0.292 0.000 2.548 338 V HA -0.104 4.016 4.120 0.000 0.000 0.249 338 V C 1.332 177.128 176.094 -0.496 0.000 1.055 338 V CA 0.986 63.022 62.300 -0.440 0.000 1.065 338 V CB -0.529 30.934 31.823 -0.600 0.000 0.681 338 V HN 0.124 nan 8.190 nan 0.000 0.462 339 F N 0.951 120.772 119.950 -0.216 0.000 2.748 339 F HA -0.024 4.503 4.527 0.000 0.000 0.299 339 F C 2.327 177.988 175.800 -0.232 0.000 1.154 339 F CA 1.229 59.084 58.000 -0.242 0.000 1.446 339 F CB -0.985 37.879 39.000 -0.226 0.000 1.112 339 F HN 0.269 nan 8.300 nan 0.000 0.584 340 T N -3.273 111.248 114.554 -0.053 0.000 3.060 340 T HA 0.305 4.655 4.350 0.000 0.000 0.249 340 T C 1.647 176.269 174.700 -0.129 0.000 1.079 340 T CA 0.405 62.470 62.100 -0.059 0.000 1.013 340 T CB -0.454 68.405 68.868 -0.014 0.000 0.975 340 T HN 0.165 nan 8.240 nan 0.000 0.518 341 G N 1.812 110.492 108.800 -0.199 0.000 2.608 341 G HA2 0.423 4.384 3.960 0.000 0.000 0.212 341 G HA3 0.423 4.384 3.960 0.000 0.000 0.212 341 G C -0.144 174.597 174.900 -0.265 0.000 1.572 341 G CA -0.953 44.028 45.100 -0.198 0.000 1.064 341 G HN 0.423 nan 8.290 nan 0.000 0.556 342 R N -0.945 119.423 120.500 -0.220 0.000 2.604 342 R HA 0.469 4.809 4.340 0.000 0.000 0.287 342 R C -1.037 175.150 176.300 -0.188 0.000 0.970 342 R CA -0.496 55.521 56.100 -0.139 0.000 0.946 342 R CB 1.398 31.701 30.300 0.006 0.000 1.127 342 R HN 0.317 nan 8.270 nan 0.000 0.473 343 F N 0.932 120.951 119.950 0.115 0.000 2.368 343 F HA 0.340 4.867 4.527 0.000 0.000 0.308 343 F C 1.072 176.975 175.800 0.171 0.000 1.198 343 F CA -0.334 57.760 58.000 0.157 0.000 1.130 343 F CB 0.523 39.678 39.000 0.259 0.000 1.300 343 F HN 0.109 nan 8.300 nan 0.000 0.537 344 K N 0.306 120.954 120.400 0.413 0.000 2.139 344 K HA 0.532 4.852 4.320 0.000 0.000 0.243 344 K C -0.977 175.921 176.600 0.497 0.000 0.983 344 K CA -0.867 55.663 56.287 0.405 0.000 0.890 344 K CB 1.978 34.700 32.500 0.371 0.000 1.090 344 K HN 0.741 nan 8.250 nan 0.000 0.445 345 E N 0.237 120.700 120.200 0.439 0.000 2.407 345 E HA 0.129 4.479 4.350 0.000 0.000 0.279 345 E C -1.491 175.030 176.600 -0.132 0.000 1.012 345 E CA -0.943 55.589 56.400 0.219 0.000 0.800 345 E CB 1.650 31.502 29.700 0.253 0.000 1.276 345 E HN 0.377 nan 8.360 nan 0.000 0.452 346 Q N 1.913 121.429 119.800 -0.473 0.000 2.523 346 Q HA 0.220 4.560 4.340 0.000 0.000 0.251 346 Q C -0.057 175.730 176.000 -0.354 0.000 1.033 346 Q CA -0.331 55.034 55.803 -0.730 0.000 0.746 346 Q CB 0.991 28.935 28.738 -1.324 0.000 1.189 346 Q HN 0.586 nan 8.270 nan 0.000 0.508 347 K N 0.280 120.556 120.400 -0.207 0.000 1.972 347 K HA -0.088 4.232 4.320 0.000 0.000 0.227 347 K C 0.335 176.870 176.600 -0.109 0.000 1.046 347 K CA 1.406 57.629 56.287 -0.107 0.000 1.013 347 K CB -0.074 32.391 32.500 -0.059 0.000 0.741 347 K HN 0.385 nan 8.250 nan 0.000 0.446 348 S N 1.945 117.582 115.700 -0.104 0.000 2.548 348 S HA 0.097 4.567 4.470 0.000 0.000 0.277 348 S C -2.040 172.484 174.600 -0.127 0.000 1.315 348 S CA -1.166 56.980 58.200 -0.089 0.000 1.050 348 S CB 1.242 64.404 63.200 -0.063 0.000 0.918 348 S HN 0.074 nan 8.310 nan 0.000 0.497 349 P HA -0.161 nan 4.420 nan 0.000 0.223 349 P C 0.761 178.004 177.300 -0.096 0.000 1.140 349 P CA 1.158 64.196 63.100 -0.103 0.000 0.783 349 P CB 0.006 31.671 31.700 -0.057 0.000 0.759 350 D N -2.538 117.812 120.400 -0.084 0.000 2.441 350 D HA 0.001 4.641 4.640 0.000 0.000 0.210 350 D C 0.454 176.710 176.300 -0.074 0.000 1.102 350 D CA 0.122 54.086 54.000 -0.060 0.000 0.840 350 D CB -0.397 40.384 40.800 -0.032 0.000 0.990 350 D HN 0.102 nan 8.370 nan 0.000 0.505 351 S N -0.452 115.179 115.700 -0.116 0.000 2.624 351 S HA 0.320 4.790 4.470 0.000 0.000 0.263 351 S C 0.573 175.075 174.600 -0.164 0.000 1.287 351 S CA -0.490 57.644 58.200 -0.110 0.000 0.990 351 S CB 1.297 64.437 63.200 -0.100 0.000 0.950 351 S HN 0.092 nan 8.310 nan 0.000 0.561 352 T N -0.154 114.354 114.554 -0.076 0.000 2.726 352 T HA 0.232 4.582 4.350 0.000 0.000 0.294 352 T C -0.943 173.708 174.700 -0.081 0.000 1.013 352 T CA -0.401 61.698 62.100 -0.002 0.000 0.996 352 T CB -0.107 68.824 68.868 0.105 0.000 1.016 352 T HN 0.586 nan 8.240 nan 0.000 0.529 353 W N 2.558 123.897 121.300 0.064 0.000 2.416 353 W HA 0.377 5.037 4.660 0.000 0.000 0.318 353 W C 0.807 177.364 176.519 0.064 0.000 1.150 353 W CA -0.723 56.662 57.345 0.065 0.000 1.392 353 W CB -0.011 29.492 29.460 0.072 0.000 1.311 353 W HN 0.640 nan 8.180 nan 0.000 0.436 354 T N 2.180 116.853 114.554 0.198 0.000 2.907 354 T HA 0.521 4.871 4.350 0.000 0.000 0.284 354 T C -2.098 172.714 174.700 0.186 0.000 1.004 354 T CA -2.529 59.663 62.100 0.154 0.000 1.063 354 T CB 1.690 70.613 68.868 0.091 0.000 0.992 354 T HN 0.015 nan 8.240 nan 0.000 0.483 355 P HA 0.180 nan 4.420 nan 0.000 0.270 355 P C -0.590 176.812 177.300 0.168 0.000 1.227 355 P CA -0.434 62.757 63.100 0.152 0.000 0.788 355 P CB 0.361 32.121 31.700 0.099 0.000 0.926 356 V N 3.350 123.389 119.914 0.208 0.000 2.370 356 V HA 0.255 4.375 4.120 0.000 0.000 0.279 356 V C -1.804 174.387 176.094 0.162 0.000 1.029 356 V CA -1.746 60.685 62.300 0.220 0.000 0.870 356 V CB 0.871 32.898 31.823 0.340 0.000 0.984 356 V HN 0.575 nan 8.190 nan 0.000 0.451 357 P HA 0.135 nan 4.420 nan 0.000 0.271 357 P C 0.262 177.604 177.300 0.069 0.000 1.220 357 P CA -0.026 63.121 63.100 0.079 0.000 0.768 357 P CB 1.037 32.773 31.700 0.060 0.000 0.848 358 D N 1.833 122.267 120.400 0.056 0.000 2.311 358 D HA -0.188 4.452 4.640 0.000 0.000 0.212 358 D C 1.295 177.597 176.300 0.004 0.000 0.972 358 D CA 1.139 55.163 54.000 0.039 0.000 0.887 358 D CB 0.143 40.963 40.800 0.033 0.000 0.915 358 D HN 0.322 nan 8.370 nan 0.000 0.497 359 E N -0.258 119.947 120.200 0.010 0.000 2.160 359 E HA -0.113 4.237 4.350 0.000 0.000 0.195 359 E C 1.716 178.302 176.600 -0.023 0.000 0.991 359 E CA 0.883 57.282 56.400 -0.002 0.000 0.810 359 E CB 0.052 29.759 29.700 0.011 0.000 0.742 359 E HN 0.276 nan 8.360 nan 0.000 0.466 360 R N -0.352 120.130 120.500 -0.029 0.000 2.334 360 R HA 0.184 4.524 4.340 0.000 0.000 0.212 360 R C -0.203 175.966 176.300 -0.219 0.000 0.897 360 R CA -0.114 55.949 56.100 -0.061 0.000 1.056 360 R CB 0.786 31.093 30.300 0.011 0.000 1.046 360 R HN -0.034 nan 8.270 nan 0.000 0.513 361 V N 5.109 124.861 119.914 -0.269 0.000 2.493 361 V HA 0.034 4.154 4.120 0.000 0.000 0.292 361 V C -1.673 174.184 176.094 -0.395 0.000 1.016 361 V CA -0.796 61.188 62.300 -0.528 0.000 1.097 361 V CB 0.554 32.234 31.823 -0.237 0.000 0.947 361 V HN 0.112 nan 8.190 nan 0.000 0.479 362 P HA 0.391 nan 4.420 nan 0.000 0.278 362 P C -1.055 176.129 177.300 -0.193 0.000 1.266 362 P CA -0.801 62.136 63.100 -0.270 0.000 0.807 362 P CB 1.185 32.734 31.700 -0.252 0.000 1.094 363 K N 0.953 121.296 120.400 -0.095 0.000 2.221 363 K HA 0.482 4.802 4.320 0.000 0.000 0.258 363 K C -2.111 174.489 176.600 0.000 0.000 0.944 363 K CA -1.906 54.358 56.287 -0.038 0.000 0.823 363 K CB 0.696 33.202 32.500 0.010 0.000 1.113 363 K HN 0.403 nan 8.250 nan 0.000 0.431 364 P HA 0.032 nan 4.420 nan 0.000 0.269 364 P C -0.610 176.616 177.300 -0.123 0.000 1.215 364 P CA -0.465 62.620 63.100 -0.025 0.000 0.780 364 P CB 0.581 32.249 31.700 -0.053 0.000 0.898 365 R N 3.214 123.675 120.500 -0.065 0.000 2.502 365 R HA 0.101 4.442 4.340 0.000 0.000 0.292 365 R C -2.120 174.120 176.300 -0.100 0.000 0.998 365 R CA -0.906 55.165 56.100 -0.049 0.000 1.056 365 R CB -1.092 29.231 30.300 0.038 0.000 0.939 365 R HN 0.328 nan 8.270 nan 0.000 0.411 366 P HA 0.089 nan 4.420 nan 0.000 0.263 366 P C 0.180 177.536 177.300 0.095 0.000 1.195 366 P CA 1.050 64.119 63.100 -0.052 0.000 0.762 366 P CB 0.959 32.649 31.700 -0.016 0.000 0.799 367 G N 1.916 110.725 108.800 0.014 0.000 2.159 367 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 367 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 367 G C 0.267 175.242 174.900 0.126 0.000 0.977 367 G CA -0.312 44.842 45.100 0.090 0.000 0.652 367 G HN 0.648 nan 8.290 nan 0.000 0.531 368 C N 1.262 120.612 119.300 0.083 0.000 2.514 368 C HA 0.554 5.014 4.460 0.000 0.000 0.392 368 C C 1.802 176.893 174.990 0.168 0.000 1.294 368 C CA -0.510 58.595 59.018 0.146 0.000 1.957 368 C CB -0.579 27.225 27.740 0.106 0.000 2.541 368 C HN 0.630 nan 8.230 nan 0.000 0.569 369 c N 3.667 122.381 118.600 0.189 0.000 2.665 369 c HA 0.321 4.891 4.570 0.000 0.000 0.416 369 c C 1.159 175.394 174.090 0.241 0.000 1.305 369 c CA -0.336 56.082 56.329 0.148 0.000 1.903 369 c CB -0.596 41.885 42.510 -0.049 0.000 2.704 369 c HN 0.962 nan 8.230 nan 0.000 0.629 370 A N 2.872 125.864 122.820 0.287 0.000 2.444 370 A HA 0.491 4.812 4.320 0.000 0.000 0.287 370 A C 0.980 178.628 177.584 0.106 0.000 1.195 370 A CA 0.602 52.762 52.037 0.205 0.000 0.858 370 A CB -0.851 18.135 19.000 -0.023 0.000 1.117 370 A HN 2.176 nan 8.150 nan 0.000 0.521 371 G N 2.043 110.921 108.800 0.131 0.000 2.953 371 G HA2 0.270 4.231 3.960 0.000 0.000 0.203 371 G HA3 0.270 4.231 3.960 0.000 0.000 0.203 371 G C -0.125 174.818 174.900 0.072 0.000 1.094 371 G CA 0.247 45.397 45.100 0.083 0.000 1.016 371 G HN 2.146 nan 8.290 nan 0.000 0.535 372 S N -1.608 114.152 115.700 0.099 0.000 2.880 372 S HA 0.819 5.290 4.470 0.000 0.000 0.308 372 S C 0.419 175.073 174.600 0.090 0.000 1.195 372 S CA 0.163 58.412 58.200 0.082 0.000 0.866 372 S CB 1.170 64.423 63.200 0.089 0.000 1.254 372 S HN 1.813 nan 8.310 nan 0.000 0.571 373 S N 1.407 117.155 115.700 0.081 0.000 2.998 373 S HA 0.240 4.710 4.470 0.000 0.000 0.348 373 S C 1.249 175.903 174.600 0.091 0.000 1.210 373 S CA 1.242 59.487 58.200 0.076 0.000 1.118 373 S CB -1.598 61.644 63.200 0.070 0.000 0.832 373 S HN 2.401 nan 8.310 nan 0.000 0.516 374 S N 3.206 118.958 115.700 0.086 0.000 2.156 374 S HA -0.231 4.239 4.470 0.000 0.000 0.234 374 S C 0.507 175.200 174.600 0.155 0.000 1.141 374 S CA 1.355 59.616 58.200 0.102 0.000 1.592 374 S CB -1.798 61.460 63.200 0.097 0.000 2.054 374 S HN 0.745 nan 8.310 nan 0.000 0.586 375 L N 2.780 124.114 121.223 0.184 0.000 2.653 375 L HA 0.358 4.698 4.340 0.000 0.000 0.231 375 L C 2.150 179.163 176.870 0.239 0.000 1.153 375 L CA 0.925 55.939 54.840 0.290 0.000 0.933 375 L CB 0.139 42.369 42.059 0.286 0.000 1.175 375 L HN 0.624 nan 8.230 nan 0.000 0.473 376 E N -0.045 120.238 120.200 0.139 0.000 2.427 376 E HA -0.211 4.139 4.350 0.000 0.000 0.196 376 E C 1.590 178.217 176.600 0.045 0.000 1.028 376 E CA 0.596 57.046 56.400 0.083 0.000 0.864 376 E CB -0.147 29.583 29.700 0.050 0.000 0.813 376 E HN 0.376 nan 8.360 nan 0.000 0.514 377 K N 0.091 120.510 120.400 0.031 0.000 2.515 377 K HA -0.058 4.262 4.320 0.000 0.000 0.196 377 K C -0.469 175.966 176.600 -0.275 0.000 1.038 377 K CA 0.329 56.547 56.287 -0.114 0.000 0.967 377 K CB 0.054 32.462 32.500 -0.153 0.000 0.780 377 K HN 0.088 nan 8.250 nan 0.000 0.483 378 Y N -0.441 119.860 120.300 0.001 0.000 2.356 378 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 378 Y C 0.804 176.642 175.900 -0.102 0.000 0.958 378 Y CA -0.617 57.441 58.100 -0.070 0.000 1.196 378 Y CB 1.693 40.093 38.460 -0.101 0.000 1.137 378 Y HN -0.060 nan 8.280 nan 0.000 0.485 379 A N 2.115 124.938 122.820 0.005 0.000 1.872 379 A HA 0.000 4.321 4.320 0.000 0.000 0.214 379 A C 1.054 178.611 177.584 -0.044 0.000 1.187 379 A CA 1.620 53.645 52.037 -0.021 0.000 0.614 379 A CB -0.093 18.888 19.000 -0.033 0.000 0.826 379 A HN 0.559 nan 8.150 nan 0.000 0.442 380 T N -2.329 112.174 114.554 -0.084 0.000 2.906 380 T HA 0.388 4.738 4.350 0.000 0.000 0.295 380 T C 1.090 175.619 174.700 -0.284 0.000 1.061 380 T CA 0.240 62.265 62.100 -0.126 0.000 1.000 380 T CB 1.665 70.486 68.868 -0.079 0.000 1.103 380 T HN 0.456 nan 8.240 nan 0.000 0.486 381 S N 2.942 118.465 115.700 -0.296 0.000 2.469 381 S HA -0.113 4.358 4.470 0.000 0.000 0.238 381 S C 1.400 175.818 174.600 -0.304 0.000 0.998 381 S CA 1.406 59.310 58.200 -0.493 0.000 0.957 381 S CB -0.611 62.596 63.200 0.012 0.000 0.764 381 S HN 0.743 nan 8.310 nan 0.000 0.514 382 N N 1.943 120.555 118.700 -0.147 0.000 2.443 382 N HA -0.013 4.727 4.740 0.000 0.000 0.184 382 N C 1.413 176.908 175.510 -0.025 0.000 1.037 382 N CA 1.321 54.343 53.050 -0.046 0.000 0.896 382 N CB -0.262 38.206 38.487 -0.032 0.000 0.959 382 N HN 0.686 nan 8.380 nan 0.000 0.442 383 E N -0.672 119.476 120.200 -0.088 0.000 2.478 383 E HA 0.068 4.418 4.350 0.000 0.000 0.194 383 E C -0.381 176.320 176.600 0.168 0.000 1.045 383 E CA -0.269 56.169 56.400 0.063 0.000 0.868 383 E CB 0.084 29.863 29.700 0.132 0.000 0.885 383 E HN 0.311 nan 8.360 nan 0.000 0.505 384 F N 2.373 122.339 119.950 0.026 0.000 2.629 384 F HA -0.007 4.521 4.527 0.000 0.000 0.377 384 F C -1.595 174.200 175.800 -0.009 0.000 1.101 384 F CA -2.010 55.896 58.000 -0.156 0.000 1.301 384 F CB 0.099 39.010 39.000 -0.147 0.000 1.062 384 F HN -0.063 nan 8.300 nan 0.000 0.583 385 P HA 0.030 nan 4.420 nan 0.000 0.274 385 P C -0.101 177.273 177.300 0.123 0.000 1.260 385 P CA -0.172 63.026 63.100 0.164 0.000 0.793 385 P CB 0.679 32.466 31.700 0.145 0.000 1.048 386 D N -0.549 119.912 120.400 0.102 0.000 2.144 386 D HA -0.137 4.503 4.640 0.000 0.000 0.200 386 D C 1.225 177.576 176.300 0.084 0.000 0.978 386 D CA 1.263 55.318 54.000 0.092 0.000 0.833 386 D CB -0.508 40.340 40.800 0.080 0.000 0.961 386 D HN 0.365 nan 8.370 nan 0.000 0.470 387 D N 0.192 120.630 120.400 0.064 0.000 2.103 387 D HA -0.146 4.494 4.640 0.000 0.000 0.190 387 D C 1.986 178.305 176.300 0.032 0.000 0.997 387 D CA 1.531 55.556 54.000 0.042 0.000 0.833 387 D CB -0.804 39.999 40.800 0.004 0.000 0.961 387 D HN 0.177 nan 8.370 nan 0.000 0.447 388 T N 1.639 116.180 114.554 -0.021 0.000 2.674 388 T HA -0.083 4.268 4.350 0.000 0.000 0.265 388 T C 2.300 177.014 174.700 0.022 0.000 1.039 388 T CA 0.694 62.742 62.100 -0.085 0.000 1.150 388 T CB -0.410 68.316 68.868 -0.237 0.000 0.864 388 T HN 0.097 nan 8.240 nan 0.000 0.427 389 L N 1.065 122.322 121.223 0.057 0.000 1.976 389 L HA -0.104 4.236 4.340 0.000 0.000 0.209 389 L C 2.680 179.653 176.870 0.173 0.000 1.071 389 L CA 1.151 56.066 54.840 0.124 0.000 0.746 389 L CB -0.716 41.431 42.059 0.146 0.000 0.890 389 L HN 0.199 nan 8.230 nan 0.000 0.432 390 N N -0.334 118.461 118.700 0.158 0.000 2.334 390 N HA -0.231 4.509 4.740 0.000 0.000 0.187 390 N C 1.620 177.255 175.510 0.209 0.000 1.016 390 N CA 1.345 54.495 53.050 0.166 0.000 0.879 390 N CB -0.186 38.383 38.487 0.135 0.000 0.965 390 N HN 0.247 nan 8.380 nan 0.000 0.438 391 F N 0.981 120.965 119.950 0.057 0.000 2.094 391 F HA 0.096 4.623 4.527 0.000 0.000 0.291 391 F C 2.249 178.113 175.800 0.108 0.000 1.109 391 F CA 0.576 58.595 58.000 0.031 0.000 1.221 391 F CB -0.385 38.505 39.000 -0.184 0.000 1.014 391 F HN -0.102 nan 8.300 nan 0.000 0.473 392 I N 0.383 121.098 120.570 0.242 0.000 2.567 392 I HA -0.265 3.905 4.170 0.000 0.000 0.257 392 I C 2.288 178.539 176.117 0.223 0.000 1.184 392 I CA 1.236 62.640 61.300 0.173 0.000 1.451 392 I CB -0.384 37.725 38.000 0.181 0.000 1.089 392 I HN 0.201 nan 8.210 nan 0.000 0.441 393 K N -0.083 120.513 120.400 0.327 0.000 2.155 393 K HA -0.115 4.206 4.320 0.000 0.000 0.203 393 K C 1.621 178.477 176.600 0.427 0.000 1.052 393 K CA 1.762 58.368 56.287 0.532 0.000 0.948 393 K CB 0.084 32.797 32.500 0.354 0.000 0.728 393 K HN 0.314 nan 8.250 nan 0.000 0.448 394 T N -0.769 113.880 114.554 0.158 0.000 3.037 394 T HA 0.035 4.385 4.350 0.000 0.000 0.252 394 T C -0.130 174.358 174.700 -0.354 0.000 1.073 394 T CA 0.511 62.574 62.100 -0.062 0.000 1.091 394 T CB 0.055 68.834 68.868 -0.149 0.000 0.935 394 T HN 0.243 nan 8.240 nan 0.000 0.488 395 H N 0.399 119.311 119.070 -0.263 0.000 2.471 395 H HA 0.300 4.856 4.556 0.000 0.000 0.234 395 H C -2.156 173.128 175.328 -0.072 0.000 1.388 395 H CA -1.965 53.937 56.048 -0.243 0.000 1.198 395 H CB 0.475 29.827 29.762 -0.682 0.000 1.714 395 H HN 0.120 nan 8.280 nan 0.000 0.536 396 P HA -0.073 nan 4.420 nan 0.000 0.237 396 P C -0.167 177.119 177.300 -0.022 0.000 1.178 396 P CA 0.356 63.374 63.100 -0.137 0.000 0.766 396 P CB 0.497 31.957 31.700 -0.400 0.000 0.876 397 L N -0.110 121.157 121.223 0.074 0.000 2.296 397 L HA 0.407 4.747 4.340 0.000 0.000 0.286 397 L C -0.287 176.647 176.870 0.107 0.000 1.023 397 L CA -0.740 54.124 54.840 0.040 0.000 0.812 397 L CB 0.618 42.653 42.059 -0.040 0.000 1.223 397 L HN -0.242 nan 8.230 nan 0.000 0.421 398 M N 2.926 122.523 119.600 -0.006 0.000 2.249 398 M HA 0.172 4.653 4.480 0.000 0.000 0.351 398 M C 0.842 177.078 176.300 -0.106 0.000 1.180 398 M CA -0.179 55.065 55.300 -0.092 0.000 1.127 398 M CB 0.838 33.285 32.600 -0.256 0.000 1.546 398 M HN 0.641 nan 8.290 nan 0.000 0.461 399 D N 1.946 122.302 120.400 -0.073 0.000 2.097 399 D HA -0.086 4.554 4.640 0.000 0.000 0.195 399 D C 0.109 176.337 176.300 -0.120 0.000 0.989 399 D CA 1.399 55.371 54.000 -0.046 0.000 0.827 399 D CB 0.412 41.216 40.800 0.006 0.000 0.966 399 D HN 0.656 nan 8.370 nan 0.000 0.456 400 E N -0.665 119.434 120.200 -0.170 0.000 2.428 400 E HA 0.345 4.696 4.350 0.000 0.000 0.257 400 E C -0.656 175.794 176.600 -0.250 0.000 1.197 400 E CA -0.096 56.185 56.400 -0.197 0.000 0.974 400 E CB 0.804 30.375 29.700 -0.214 0.000 0.976 400 E HN 0.188 nan 8.360 nan 0.000 0.463 401 A N 1.462 124.135 122.820 -0.246 0.000 2.340 401 A HA 0.323 4.643 4.320 0.000 0.000 0.297 401 A C -0.616 176.836 177.584 -0.220 0.000 1.195 401 A CA -0.777 51.093 52.037 -0.280 0.000 0.769 401 A CB 0.636 19.441 19.000 -0.324 0.000 1.163 401 A HN 0.340 nan 8.150 nan 0.000 0.472 402 V N 4.124 123.901 119.914 -0.228 0.000 2.717 402 V HA 0.008 4.128 4.120 0.000 0.000 0.302 402 V C -1.856 174.240 176.094 0.004 0.000 1.097 402 V CA 0.199 62.424 62.300 -0.126 0.000 1.262 402 V CB -0.509 31.245 31.823 -0.115 0.000 0.846 402 V HN 0.794 nan 8.190 nan 0.000 0.485 403 P HA 0.372 nan 4.420 nan 0.000 0.287 403 P C -0.442 176.742 177.300 -0.195 0.000 1.270 403 P CA -0.616 62.433 63.100 -0.084 0.000 0.844 403 P CB 1.379 33.022 31.700 -0.096 0.000 1.068 404 S N 1.779 117.277 115.700 -0.337 0.000 2.632 404 S HA 0.393 4.863 4.470 0.000 0.000 0.267 404 S C 0.520 174.955 174.600 -0.275 0.000 1.276 404 S CA -0.764 57.073 58.200 -0.605 0.000 0.998 404 S CB 0.008 62.864 63.200 -0.573 0.000 0.953 404 S HN 0.320 nan 8.310 nan 0.000 0.547 405 I N 2.093 122.541 120.570 -0.203 0.000 2.533 405 I HA 0.106 4.276 4.170 0.000 0.000 0.284 405 I C 1.078 177.314 176.117 0.199 0.000 1.109 405 I CA 0.199 61.542 61.300 0.071 0.000 1.412 405 I CB 0.290 38.434 38.000 0.240 0.000 1.396 405 I HN 0.948 nan 8.210 nan 0.000 0.543 406 I N 3.439 124.062 120.570 0.088 0.000 5.830 406 I HA -0.408 3.763 4.170 0.000 0.000 0.126 406 I C 0.230 176.346 176.117 -0.002 0.000 1.817 406 I CA 0.949 62.265 61.300 0.027 0.000 2.044 406 I CB -2.319 35.657 38.000 -0.039 0.000 3.396 406 I HN 0.922 nan 8.210 nan 0.000 0.171 407 N N 0.978 119.663 118.700 -0.026 0.000 2.666 407 N HA -0.268 4.473 4.740 0.000 0.000 0.248 407 N C 0.205 175.683 175.510 -0.054 0.000 1.118 407 N CA 1.924 54.939 53.050 -0.058 0.000 0.722 407 N CB -0.611 37.846 38.487 -0.050 0.000 1.050 407 N HN 1.009 nan 8.380 nan 0.000 0.550 408 R N -3.715 116.765 120.500 -0.035 0.000 2.747 408 R HA 0.630 4.971 4.340 0.000 0.000 0.272 408 R C -3.465 172.837 176.300 0.004 0.000 1.032 408 R CA -1.774 54.307 56.100 -0.032 0.000 0.896 408 R CB 0.882 31.154 30.300 -0.047 0.000 1.253 408 R HN -0.262 nan 8.270 nan 0.000 0.461 409 P HA 0.096 nan 4.420 nan 0.000 0.275 409 P C -0.311 177.064 177.300 0.124 0.000 1.228 409 P CA -0.444 62.645 63.100 -0.018 0.000 0.786 409 P CB 0.246 31.851 31.700 -0.158 0.000 0.927 410 W N 1.959 123.170 121.300 -0.149 0.000 2.678 410 W HA 0.236 4.896 4.660 0.000 0.000 0.256 410 W C 0.372 176.736 176.519 -0.258 0.000 1.280 410 W CA 0.699 57.931 57.345 -0.188 0.000 1.345 410 W CB -0.571 28.796 29.460 -0.155 0.000 1.118 410 W HN 0.221 nan 8.180 nan 0.000 0.629 411 F N -0.444 119.404 119.950 -0.171 0.000 2.628 411 F HA 0.523 5.051 4.527 0.000 0.000 0.309 411 F C -1.238 174.453 175.800 -0.182 0.000 1.108 411 F CA -1.301 56.531 58.000 -0.279 0.000 0.971 411 F CB 0.904 39.661 39.000 -0.405 0.000 1.279 411 F HN -0.466 nan 8.300 nan 0.000 0.441 412 L N 5.217 126.146 121.223 -0.491 0.000 2.388 412 L HA 0.696 5.036 4.340 0.000 0.000 0.264 412 L C -1.060 175.684 176.870 -0.209 0.000 0.998 412 L CA -1.034 53.678 54.840 -0.214 0.000 0.817 412 L CB 2.219 44.209 42.059 -0.115 0.000 1.338 412 L HN 0.466 nan 8.230 nan 0.000 0.414 413 R N 0.823 121.347 120.500 0.040 0.000 2.483 413 R HA 0.407 4.747 4.340 0.000 0.000 0.303 413 R C 0.054 176.420 176.300 0.109 0.000 0.987 413 R CA -0.304 55.828 56.100 0.054 0.000 0.881 413 R CB 1.794 32.163 30.300 0.115 0.000 1.177 413 R HN 0.814 nan 8.270 nan 0.000 0.451 414 T N -2.096 112.500 114.554 0.071 0.000 3.016 414 T HA 0.239 4.590 4.350 0.000 0.000 0.271 414 T C 0.922 175.612 174.700 -0.016 0.000 0.968 414 T CA -0.156 61.981 62.100 0.061 0.000 0.891 414 T CB 0.318 69.231 68.868 0.075 0.000 1.149 414 T HN 0.397 nan 8.240 nan 0.000 0.524 415 M N 2.646 122.229 119.600 -0.028 0.000 2.876 415 M HA 0.436 4.916 4.480 0.000 0.000 0.367 415 M C -0.528 175.724 176.300 -0.080 0.000 1.242 415 M CA -0.613 54.661 55.300 -0.043 0.000 0.889 415 M CB 1.266 33.856 32.600 -0.015 0.000 1.353 415 M HN 0.164 nan 8.290 nan 0.000 0.511 416 V N -2.677 117.139 119.914 -0.163 0.000 2.815 416 V HA 0.608 4.728 4.120 0.000 0.000 0.314 416 V C 0.868 176.779 176.094 -0.306 0.000 1.064 416 V CA -0.973 61.122 62.300 -0.341 0.000 0.952 416 V CB 2.098 33.431 31.823 -0.816 0.000 1.020 416 V HN 0.277 nan 8.190 nan 0.000 0.439 417 R N 1.047 121.397 120.500 -0.250 0.000 2.119 417 R HA 0.107 4.448 4.340 0.000 0.000 0.222 417 R C 0.575 176.863 176.300 -0.021 0.000 1.088 417 R CA 0.989 57.042 56.100 -0.078 0.000 0.984 417 R CB -0.707 29.610 30.300 0.028 0.000 0.884 417 R HN 0.900 nan 8.270 nan 0.000 0.447 418 Y N 1.013 121.361 120.300 0.080 0.000 2.374 418 Y HA 0.458 5.008 4.550 0.000 0.000 0.322 418 Y C 0.689 176.650 175.900 0.102 0.000 1.275 418 Y CA -1.795 56.356 58.100 0.086 0.000 1.307 418 Y CB 0.383 38.895 38.460 0.086 0.000 1.282 418 Y HN -0.150 nan 8.280 nan 0.000 0.509 419 R N 1.867 122.572 120.500 0.342 0.000 2.596 419 R HA 0.636 4.976 4.340 0.000 0.000 0.267 419 R C -1.321 175.199 176.300 0.366 0.000 1.026 419 R CA -0.778 55.494 56.100 0.287 0.000 1.087 419 R CB 0.786 31.204 30.300 0.197 0.000 1.132 419 R HN 0.846 nan 8.270 nan 0.000 0.531 420 L N 1.202 122.596 121.223 0.285 0.000 2.312 420 L HA 0.311 4.651 4.340 0.000 0.000 0.281 420 L C 0.854 177.799 176.870 0.125 0.000 1.070 420 L CA -0.318 54.652 54.840 0.217 0.000 0.805 420 L CB 1.783 43.968 42.059 0.209 0.000 1.174 420 L HN 0.997 nan 8.230 nan 0.000 0.434 421 T N -1.355 113.243 114.554 0.073 0.000 3.216 421 T HA 0.259 4.609 4.350 0.000 0.000 0.167 421 T C 0.393 175.095 174.700 0.003 0.000 0.905 421 T CA -0.605 61.515 62.100 0.034 0.000 1.042 421 T CB 0.137 69.024 68.868 0.031 0.000 1.787 421 T HN 0.123 nan 8.240 nan 0.000 0.355 422 K N 1.684 122.077 120.400 -0.012 0.000 2.319 422 K HA 0.558 4.878 4.320 0.000 0.000 0.265 422 K C -0.512 176.075 176.600 -0.023 0.000 1.000 422 K CA -0.331 55.940 56.287 -0.026 0.000 0.943 422 K CB 0.840 33.313 32.500 -0.045 0.000 0.950 422 K HN 0.604 nan 8.250 nan 0.000 0.485 423 I N -0.000 120.552 120.570 -0.029 0.000 2.548 423 I HA 0.411 4.581 4.170 0.000 0.000 0.287 423 I C -1.520 174.587 176.117 -0.017 0.000 1.103 423 I CA -0.446 60.839 61.300 -0.025 0.000 1.049 423 I CB 1.620 39.593 38.000 -0.045 0.000 1.232 423 I HN 0.620 nan 8.210 nan 0.000 0.429 424 A N 6.938 129.767 122.820 0.016 0.000 2.371 424 A HA 0.855 5.175 4.320 0.000 0.000 0.311 424 A C -1.554 176.084 177.584 0.090 0.000 1.068 424 A CA -0.501 51.558 52.037 0.036 0.000 0.744 424 A CB 1.886 20.890 19.000 0.006 0.000 1.239 424 A HN 0.468 nan 8.150 nan 0.000 0.435 425 V N 1.222 121.176 119.914 0.067 0.000 2.864 425 V HA 0.562 4.682 4.120 0.000 0.000 0.314 425 V C -1.027 175.133 176.094 0.110 0.000 1.073 425 V CA -0.485 61.852 62.300 0.062 0.000 0.956 425 V CB 2.216 34.047 31.823 0.013 0.000 1.023 425 V HN 0.922 nan 8.190 nan 0.000 0.435 426 D N 1.961 122.434 120.400 0.121 0.000 2.378 426 D HA 0.211 4.851 4.640 0.000 0.000 0.265 426 D C 0.591 176.954 176.300 0.104 0.000 1.229 426 D CA -0.435 53.654 54.000 0.148 0.000 0.914 426 D CB 0.536 41.499 40.800 0.271 0.000 1.140 426 D HN 0.581 nan 8.370 nan 0.000 0.516 427 N N 1.932 120.683 118.700 0.086 0.000 2.515 427 N HA 0.039 4.779 4.740 0.000 0.000 0.191 427 N C -0.068 175.486 175.510 0.073 0.000 1.182 427 N CA -0.081 53.015 53.050 0.076 0.000 0.879 427 N CB 0.296 38.824 38.487 0.068 0.000 0.984 427 N HN 0.195 nan 8.380 nan 0.000 0.453 428 A N -0.722 122.147 122.820 0.083 0.000 3.422 428 A HA 0.710 5.030 4.320 0.000 0.000 0.271 428 A C -0.532 177.106 177.584 0.091 0.000 1.104 428 A CA -0.452 51.634 52.037 0.081 0.000 0.899 428 A CB -0.059 18.984 19.000 0.072 0.000 1.309 428 A HN 0.385 nan 8.150 nan 0.000 0.580 429 A N 0.339 123.200 122.820 0.069 0.000 2.324 429 A HA 0.968 5.289 4.320 0.000 0.000 0.330 429 A C 0.616 178.202 177.584 0.003 0.000 1.165 429 A CA 0.123 52.145 52.037 -0.024 0.000 0.813 429 A CB 0.813 19.657 19.000 -0.260 0.000 1.197 429 A HN 2.509 nan 8.150 nan 0.000 0.484 430 G N 2.027 110.815 108.800 -0.021 0.000 2.555 430 G HA2 0.083 4.043 3.960 0.000 0.000 0.686 430 G HA3 0.083 4.043 3.960 0.000 0.000 0.686 430 G C -2.312 172.660 174.900 0.120 0.000 1.275 430 G CA -0.181 44.971 45.100 0.087 0.000 0.871 430 G HN 0.494 nan 8.290 nan 0.000 0.603 431 P HA -0.008 nan 4.420 nan 0.000 0.214 431 P C 1.367 178.622 177.300 -0.076 0.000 1.162 431 P CA 1.669 64.752 63.100 -0.029 0.000 0.879 431 P CB -0.036 31.666 31.700 0.002 0.000 0.786 432 Y N -0.956 119.404 120.300 0.099 0.000 2.544 432 Y HA 0.046 4.596 4.550 0.000 0.000 0.286 432 Y C 0.810 176.735 175.900 0.042 0.000 1.141 432 Y CA 0.391 58.527 58.100 0.060 0.000 1.299 432 Y CB -0.712 37.778 38.460 0.050 0.000 1.030 432 Y HN -0.021 nan 8.280 nan 0.000 0.543 433 Q N 0.628 120.543 119.800 0.192 0.000 2.478 433 Q HA -0.240 4.100 4.340 0.000 0.000 0.286 433 Q C -0.044 176.003 176.000 0.079 0.000 1.299 433 Q CA 0.551 56.430 55.803 0.125 0.000 0.826 433 Q CB -1.655 27.132 28.738 0.082 0.000 1.199 433 Q HN 0.662 nan 8.270 nan 0.000 0.451 434 N N -1.447 117.263 118.700 0.016 0.000 2.184 434 N HA 0.044 4.784 4.740 0.000 0.000 0.206 434 N C -0.397 174.984 175.510 -0.215 0.000 1.151 434 N CA 0.178 53.158 53.050 -0.117 0.000 0.878 434 N CB 0.351 38.740 38.487 -0.163 0.000 1.014 434 N HN 0.360 nan 8.380 nan 0.000 0.512 435 H N -0.201 118.883 119.070 0.024 0.000 2.472 435 H HA 0.560 5.116 4.556 0.000 0.000 0.335 435 H C -0.356 174.968 175.328 -0.007 0.000 1.136 435 H CA -0.214 55.834 56.048 -0.001 0.000 1.264 435 H CB 1.266 31.011 29.762 -0.029 0.000 1.486 435 H HN -0.131 nan 8.280 nan 0.000 0.517 436 T N 2.939 117.566 114.554 0.123 0.000 2.791 436 T HA 0.374 4.725 4.350 0.000 0.000 0.288 436 T C -0.479 174.242 174.700 0.034 0.000 0.999 436 T CA -0.760 61.389 62.100 0.082 0.000 0.952 436 T CB 0.627 69.561 68.868 0.110 0.000 0.938 436 T HN 0.252 nan 8.240 nan 0.000 0.444 437 V N 3.965 123.860 119.914 -0.032 0.000 2.435 437 V HA 0.532 4.652 4.120 0.000 0.000 0.290 437 V C -0.060 175.868 176.094 -0.276 0.000 1.030 437 V CA -0.796 61.401 62.300 -0.172 0.000 0.881 437 V CB 1.684 33.405 31.823 -0.171 0.000 0.983 437 V HN 0.670 nan 8.190 nan 0.000 0.445 438 V N 5.021 124.560 119.914 -0.625 0.000 2.417 438 V HA 0.509 4.629 4.120 0.000 0.000 0.291 438 V C -0.615 174.994 176.094 -0.809 0.000 1.024 438 V CA -0.457 61.415 62.300 -0.714 0.000 0.861 438 V CB 1.395 32.583 31.823 -1.058 0.000 0.985 438 V HN 0.651 nan 8.190 nan 0.000 0.436 439 F N 4.870 124.642 119.950 -0.296 0.000 2.421 439 F HA 0.669 5.196 4.527 0.000 0.000 0.337 439 F C 0.054 175.749 175.800 -0.176 0.000 1.105 439 F CA -0.538 57.342 58.000 -0.200 0.000 1.049 439 F CB 1.447 40.371 39.000 -0.126 0.000 1.139 439 F HN 0.190 nan 8.300 nan 0.000 0.479 440 L N 2.727 123.971 121.223 0.035 0.000 2.356 440 L HA 0.663 5.003 4.340 0.000 0.000 0.277 440 L C 0.224 177.110 176.870 0.028 0.000 0.996 440 L CA -0.769 54.075 54.840 0.006 0.000 0.822 440 L CB 1.857 43.891 42.059 -0.041 0.000 1.256 440 L HN 0.734 nan 8.230 nan 0.000 0.413 441 G N 0.817 109.618 108.800 0.002 0.000 2.412 441 G HA2 0.586 4.546 3.960 0.000 0.000 0.318 441 G HA3 0.586 4.546 3.960 0.000 0.000 0.318 441 G C -0.084 174.800 174.900 -0.027 0.000 1.146 441 G CA -0.087 44.994 45.100 -0.031 0.000 0.882 441 G HN 0.644 nan 8.290 nan 0.000 0.501 442 S N 0.001 115.655 115.700 -0.076 0.000 2.816 442 S HA 0.483 4.953 4.470 0.000 0.000 0.253 442 S C 0.562 175.133 174.600 -0.049 0.000 1.055 442 S CA -0.426 57.713 58.200 -0.102 0.000 1.032 442 S CB 1.536 64.456 63.200 -0.467 0.000 1.270 442 S HN 0.502 nan 8.310 nan 0.000 0.587 443 E N -0.608 119.563 120.200 -0.048 0.000 2.541 443 E HA 0.243 4.593 4.350 0.000 0.000 0.219 443 E C -0.032 176.578 176.600 0.016 0.000 0.922 443 E CA -0.115 56.305 56.400 0.032 0.000 1.095 443 E CB 0.527 30.290 29.700 0.105 0.000 1.112 443 E HN 0.276 nan 8.360 nan 0.000 0.516 444 K N 0.207 120.568 120.400 -0.065 0.000 2.593 444 K HA 0.222 4.542 4.320 0.000 0.000 0.208 444 K C 0.754 177.332 176.600 -0.037 0.000 1.051 444 K CA 0.352 56.605 56.287 -0.056 0.000 1.111 444 K CB 1.177 33.676 32.500 -0.001 0.000 0.849 444 K HN 0.257 nan 8.250 nan 0.000 0.479 445 G N 1.394 110.246 108.800 0.085 0.000 2.377 445 G HA2 -0.274 3.686 3.960 0.000 0.000 0.250 445 G HA3 -0.274 3.686 3.960 0.000 0.000 0.250 445 G C 0.459 175.442 174.900 0.139 0.000 1.039 445 G CA -0.069 45.215 45.100 0.308 0.000 0.625 445 G HN 0.307 nan 8.290 nan 0.000 0.526 446 I N 1.514 122.065 120.570 -0.032 0.000 2.906 446 I HA 0.092 4.263 4.170 0.000 0.000 0.301 446 I C 0.859 176.957 176.117 -0.032 0.000 1.221 446 I CA 0.501 61.769 61.300 -0.053 0.000 1.435 446 I CB -0.088 37.783 38.000 -0.214 0.000 1.345 446 I HN 0.271 nan 8.210 nan 0.000 0.558 447 I N 7.447 128.059 120.570 0.071 0.000 2.406 447 I HA 0.333 4.503 4.170 0.000 0.000 0.290 447 I C -0.746 175.474 176.117 0.171 0.000 0.999 447 I CA -0.632 60.724 61.300 0.095 0.000 1.124 447 I CB 1.478 39.531 38.000 0.088 0.000 1.289 447 I HN 0.305 nan 8.210 nan 0.000 0.441 448 L N 7.936 129.253 121.223 0.157 0.000 2.329 448 L HA 0.525 4.865 4.340 0.000 0.000 0.279 448 L C -0.378 176.550 176.870 0.096 0.000 1.014 448 L CA -0.296 54.668 54.840 0.207 0.000 0.814 448 L CB 1.433 43.547 42.059 0.092 0.000 1.257 448 L HN 0.403 nan 8.230 nan 0.000 0.424 449 K N 4.245 124.742 120.400 0.162 0.000 2.463 449 K HA 0.594 4.914 4.320 0.000 0.000 0.255 449 K C -1.534 175.112 176.600 0.077 0.000 0.942 449 K CA -0.466 55.737 56.287 -0.140 0.000 0.814 449 K CB 1.196 33.586 32.500 -0.182 0.000 1.122 449 K HN 0.500 nan 8.250 nan 0.000 0.425 450 F N 2.367 122.244 119.950 -0.123 0.000 2.603 450 F HA 0.626 5.153 4.527 0.000 0.000 0.317 450 F C -1.758 174.033 175.800 -0.014 0.000 1.066 450 F CA -1.510 56.510 58.000 0.034 0.000 0.941 450 F CB 1.049 40.104 39.000 0.091 0.000 1.291 450 F HN 0.276 nan 8.300 nan 0.000 0.472 451 L N 3.116 124.565 121.223 0.377 0.000 2.296 451 L HA 0.832 5.172 4.340 0.000 0.000 0.286 451 L C -0.378 176.705 176.870 0.355 0.000 1.023 451 L CA -0.774 54.200 54.840 0.223 0.000 0.812 451 L CB 1.157 43.282 42.059 0.110 0.000 1.223 451 L HN 0.935 nan 8.230 nan 0.000 0.421 452 A N 5.672 128.671 122.820 0.298 0.000 2.476 452 A HA 0.327 4.647 4.320 0.000 0.000 0.275 452 A C 0.361 177.964 177.584 0.032 0.000 1.133 452 A CA -0.207 51.958 52.037 0.214 0.000 0.797 452 A CB -0.318 18.858 19.000 0.294 0.000 1.081 452 A HN 0.796 nan 8.150 nan 0.000 0.510 453 R N 2.309 122.757 120.500 -0.086 0.000 2.390 453 R HA 0.314 4.654 4.340 0.000 0.000 0.291 453 R C -0.339 175.890 176.300 -0.118 0.000 1.070 453 R CA -0.410 55.641 56.100 -0.082 0.000 1.014 453 R CB 0.686 30.930 30.300 -0.093 0.000 1.007 453 R HN 0.626 nan 8.270 nan 0.000 0.466 454 I N 2.265 122.800 120.570 -0.057 0.000 2.353 454 I HA 0.243 4.413 4.170 0.000 0.000 0.293 454 I C 1.190 177.285 176.117 -0.038 0.000 0.992 454 I CA -0.373 60.900 61.300 -0.046 0.000 1.268 454 I CB 0.807 38.790 38.000 -0.028 0.000 1.387 454 I HN 0.624 nan 8.210 nan 0.000 0.478 455 G N 3.474 112.259 108.800 -0.024 0.000 2.621 455 G HA2 0.256 4.217 3.960 0.000 0.000 0.271 455 G HA3 0.256 4.217 3.960 0.000 0.000 0.271 455 G C 0.681 175.572 174.900 -0.014 0.000 1.236 455 G CA -0.363 44.723 45.100 -0.023 0.000 0.958 455 G HN 0.640 nan 8.290 nan 0.000 0.512 456 S N -0.429 115.254 115.700 -0.028 0.000 2.402 456 S HA -0.146 4.324 4.470 0.000 0.000 0.229 456 S C 2.721 177.304 174.600 -0.028 0.000 1.021 456 S CA 1.474 59.656 58.200 -0.030 0.000 0.974 456 S CB -0.251 62.925 63.200 -0.040 0.000 0.800 456 S HN 0.777 nan 8.310 nan 0.000 0.484 457 S N 0.699 116.374 115.700 -0.042 0.000 2.469 457 S HA 0.124 4.594 4.470 0.000 0.000 0.238 457 S C 1.801 176.431 174.600 0.049 0.000 0.998 457 S CA 1.071 59.230 58.200 -0.070 0.000 0.957 457 S CB -0.602 62.479 63.200 -0.198 0.000 0.764 457 S HN 0.775 nan 8.310 nan 0.000 0.514 458 G N 0.510 109.368 108.800 0.097 0.000 2.299 458 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 458 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 458 G C 0.143 175.180 174.900 0.229 0.000 1.027 458 G CA 0.001 45.189 45.100 0.148 0.000 0.619 458 G HN 0.540 nan 8.290 nan 0.000 0.513 459 F N 0.958 120.882 119.950 -0.044 0.000 2.485 459 F HA 0.478 5.005 4.527 0.000 0.000 0.327 459 F C 1.470 177.227 175.800 -0.072 0.000 1.203 459 F CA -0.802 57.170 58.000 -0.046 0.000 1.295 459 F CB 0.372 39.346 39.000 -0.044 0.000 1.191 459 F HN 0.012 nan 8.300 nan 0.000 0.588 460 L N 2.120 123.361 121.223 0.030 0.000 2.453 460 L HA 0.050 4.390 4.340 0.000 0.000 0.272 460 L C -0.245 176.539 176.870 -0.142 0.000 1.182 460 L CA 0.245 55.031 54.840 -0.091 0.000 0.858 460 L CB 0.301 42.303 42.059 -0.096 0.000 1.120 460 L HN 0.551 nan 8.230 nan 0.000 0.474 461 N N 2.329 120.868 118.700 -0.268 0.000 2.732 461 N HA 0.412 5.153 4.740 0.000 0.000 0.247 461 N C -0.257 175.051 175.510 -0.336 0.000 1.305 461 N CA 0.668 53.571 53.050 -0.245 0.000 0.762 461 N CB 0.858 39.269 38.487 -0.126 0.000 1.361 461 N HN 0.817 nan 8.380 nan 0.000 0.545 462 G N 1.447 109.957 108.800 -0.483 0.000 2.562 462 G HA2 -0.068 3.893 3.960 0.000 0.000 0.250 462 G HA3 -0.068 3.893 3.960 0.000 0.000 0.250 462 G C -0.303 174.311 174.900 -0.477 0.000 1.269 462 G CA 0.164 45.000 45.100 -0.440 0.000 0.919 462 G HN 1.659 nan 8.290 nan 0.000 0.574 463 S N -2.121 113.422 115.700 -0.262 0.000 2.819 463 S HA 0.801 5.271 4.470 0.000 0.000 0.299 463 S C -1.377 173.229 174.600 0.010 0.000 1.192 463 S CA 0.115 58.236 58.200 -0.132 0.000 0.847 463 S CB 2.156 65.153 63.200 -0.338 0.000 1.224 463 S HN 2.183 nan 8.310 nan 0.000 0.537 464 L N 1.290 122.620 121.223 0.179 0.000 2.555 464 L HA 0.563 4.903 4.340 0.000 0.000 0.264 464 L C -1.510 175.602 176.870 0.404 0.000 0.972 464 L CA -0.487 54.484 54.840 0.219 0.000 0.876 464 L CB 1.461 43.607 42.059 0.144 0.000 1.216 464 L HN 0.803 nan 8.230 nan 0.000 0.415 465 F N 5.488 125.586 119.950 0.248 0.000 2.556 465 F HA 0.222 4.749 4.527 0.000 0.000 0.344 465 F C 0.629 176.561 175.800 0.220 0.000 1.255 465 F CA -0.058 58.155 58.000 0.355 0.000 1.091 465 F CB 0.072 39.300 39.000 0.380 0.000 1.325 465 F HN 0.567 nan 8.300 nan 0.000 0.627 466 L N 2.219 123.592 121.223 0.250 0.000 2.007 466 L HA 0.036 4.376 4.340 0.000 0.000 0.205 466 L C 0.879 177.680 176.870 -0.116 0.000 1.073 466 L CA 1.160 56.025 54.840 0.041 0.000 0.744 466 L CB -0.150 41.955 42.059 0.076 0.000 0.898 466 L HN 0.450 nan 8.230 nan 0.000 0.435 467 E N -0.727 119.415 120.200 -0.097 0.000 2.390 467 E HA 0.220 4.570 4.350 0.000 0.000 0.277 467 E C -1.415 175.201 176.600 0.026 0.000 0.939 467 E CA -0.471 55.876 56.400 -0.089 0.000 0.769 467 E CB 2.233 31.970 29.700 0.062 0.000 1.251 467 E HN -0.006 nan 8.360 nan 0.000 0.450 468 E N 4.449 124.671 120.200 0.037 0.000 2.224 468 E HA 0.422 4.772 4.350 0.000 0.000 0.265 468 E C -1.262 175.439 176.600 0.168 0.000 0.878 468 E CA -0.564 55.970 56.400 0.223 0.000 0.759 468 E CB 1.204 31.098 29.700 0.323 0.000 1.164 468 E HN 0.504 nan 8.360 nan 0.000 0.414 469 M N 2.254 121.961 119.600 0.179 0.000 2.378 469 M HA 0.466 4.946 4.480 0.000 0.000 0.289 469 M C -1.155 175.236 176.300 0.152 0.000 1.136 469 M CA -1.117 54.277 55.300 0.156 0.000 0.917 469 M CB 1.801 34.496 32.600 0.157 0.000 1.669 469 M HN 0.152 nan 8.290 nan 0.000 0.461 470 N N 1.823 120.614 118.700 0.152 0.000 2.419 470 N HA 0.448 5.188 4.740 0.000 0.000 0.264 470 N C 0.297 175.920 175.510 0.189 0.000 1.031 470 N CA -0.611 52.532 53.050 0.155 0.000 0.951 470 N CB 1.652 40.221 38.487 0.137 0.000 1.101 470 N HN 0.709 nan 8.380 nan 0.000 0.488 471 V N 2.085 122.128 119.914 0.214 0.000 3.431 471 V HA 0.288 4.409 4.120 0.000 0.000 0.253 471 V C 0.722 176.947 176.094 0.219 0.000 1.184 471 V CA -0.016 62.416 62.300 0.220 0.000 1.104 471 V CB -1.345 30.572 31.823 0.157 0.000 0.799 471 V HN 0.606 nan 8.190 nan 0.000 0.462 472 Y N 3.220 123.543 120.300 0.039 0.000 2.610 472 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 472 Y C 0.466 176.253 175.900 -0.188 0.000 1.201 472 Y CA 0.377 58.272 58.100 -0.341 0.000 1.465 472 Y CB 0.273 38.445 38.460 -0.480 0.000 1.283 472 Y HN 0.280 nan 8.280 nan 0.000 0.563 473 N N 8.176 126.401 118.700 -0.791 0.000 2.621 473 N HA 0.263 5.003 4.740 0.000 0.000 0.237 473 N C -2.266 172.908 175.510 -0.561 0.000 0.997 473 N CA -2.246 50.528 53.050 -0.460 0.000 0.918 473 N CB 1.496 39.813 38.487 -0.282 0.000 1.122 473 N HN 0.394 nan 8.380 nan 0.000 0.510 474 P HA -0.091 nan 4.420 nan 0.000 0.218 474 P C 0.645 177.906 177.300 -0.065 0.000 1.148 474 P CA 1.020 64.104 63.100 -0.027 0.000 0.822 474 P CB 0.479 32.230 31.700 0.085 0.000 0.784 475 E N -0.896 119.259 120.200 -0.075 0.000 2.489 475 E HA -0.013 4.337 4.350 0.000 0.000 0.193 475 E C 1.153 177.722 176.600 -0.051 0.000 1.057 475 E CA 0.392 56.766 56.400 -0.043 0.000 0.866 475 E CB 0.026 29.706 29.700 -0.033 0.000 0.916 475 E HN 0.137 nan 8.360 nan 0.000 0.500 476 K N -1.637 118.702 120.400 -0.101 0.000 2.558 476 K HA 0.161 4.481 4.320 0.000 0.000 0.215 476 K C 0.480 177.049 176.600 -0.052 0.000 1.298 476 K CA 0.052 56.300 56.287 -0.064 0.000 1.008 476 K CB 1.101 33.545 32.500 -0.093 0.000 1.073 476 K HN 0.092 nan 8.250 nan 0.000 0.606 477 c N 0.481 118.933 118.600 -0.247 0.000 3.785 477 c HA 0.232 4.802 4.570 0.000 0.000 0.312 477 c C 0.642 174.511 174.090 -0.368 0.000 1.566 477 c CA -0.401 55.687 56.329 -0.402 0.000 1.837 477 c CB 0.333 42.406 42.510 -0.728 0.000 2.826 477 c HN 0.064 nan 8.230 nan 0.000 0.667 478 S N 1.295 116.889 115.700 -0.177 0.000 2.912 478 S HA 0.249 4.719 4.470 0.000 0.000 0.184 478 S C 0.324 174.909 174.600 -0.026 0.000 1.390 478 S CA -0.447 57.712 58.200 -0.069 0.000 1.088 478 S CB -0.425 62.810 63.200 0.058 0.000 1.284 478 S HN 0.689 nan 8.310 nan 0.000 0.502 479 Y N -0.955 119.345 120.300 0.000 0.000 2.559 479 Y HA 0.472 5.022 4.550 0.000 0.000 0.279 479 Y C 0.555 176.463 175.900 0.013 0.000 1.117 479 Y CA -0.466 57.631 58.100 -0.006 0.000 1.263 479 Y CB -0.484 37.959 38.460 -0.029 0.000 1.230 479 Y HN 0.192 nan 8.280 nan 0.000 0.528 480 D N 0.703 121.257 120.400 0.256 0.000 2.430 480 D HA 0.197 4.837 4.640 0.000 0.000 0.285 480 D C 1.501 177.848 176.300 0.079 0.000 1.210 480 D CA 0.464 54.576 54.000 0.187 0.000 1.080 480 D CB 0.555 41.468 40.800 0.189 0.000 1.134 480 D HN 0.288 nan 8.370 nan 0.000 0.562 481 G N -0.448 108.390 108.800 0.063 0.000 2.843 481 G HA2 0.044 4.005 3.960 0.000 0.000 0.205 481 G HA3 0.044 4.005 3.960 0.000 0.000 0.205 481 G C 0.258 175.166 174.900 0.014 0.000 1.160 481 G CA 0.199 45.321 45.100 0.037 0.000 0.819 481 G HN 0.148 nan 8.290 nan 0.000 0.516 482 V N -0.250 119.660 119.914 -0.007 0.000 2.417 482 V HA 0.621 4.741 4.120 0.000 0.000 0.291 482 V C -0.977 175.088 176.094 -0.048 0.000 1.024 482 V CA -1.024 61.255 62.300 -0.035 0.000 0.861 482 V CB 1.796 33.585 31.823 -0.057 0.000 0.985 482 V HN 0.286 nan 8.190 nan 0.000 0.436 483 E N 4.482 124.666 120.200 -0.026 0.000 2.580 483 E HA 0.329 4.679 4.350 0.000 0.000 0.248 483 E C -1.608 174.949 176.600 -0.071 0.000 1.018 483 E CA -0.417 55.970 56.400 -0.021 0.000 0.775 483 E CB 0.938 30.623 29.700 -0.025 0.000 1.378 483 E HN 0.707 nan 8.360 nan 0.000 0.401 484 D N 3.738 124.111 120.400 -0.045 0.000 2.432 484 D HA 0.173 4.813 4.640 0.000 0.000 0.265 484 D C 0.030 176.314 176.300 -0.026 0.000 1.160 484 D CA -0.374 53.609 54.000 -0.029 0.000 0.911 484 D CB 0.822 41.642 40.800 0.035 0.000 1.052 484 D HN 0.295 nan 8.370 nan 0.000 0.508 485 K N 1.555 121.808 120.400 -0.245 0.000 2.611 485 K HA 0.080 4.400 4.320 0.000 0.000 0.193 485 K C 0.279 176.993 176.600 0.191 0.000 1.026 485 K CA 0.200 56.267 56.287 -0.367 0.000 1.063 485 K CB 0.241 32.379 32.500 -0.604 0.000 0.839 485 K HN 0.188 nan 8.250 nan 0.000 0.505 486 R N 1.190 121.809 120.500 0.198 0.000 2.267 486 R HA 0.218 4.558 4.340 0.000 0.000 0.319 486 R C -0.061 176.295 176.300 0.094 0.000 1.067 486 R CA -0.278 55.905 56.100 0.138 0.000 0.936 486 R CB 0.660 31.005 30.300 0.075 0.000 1.006 486 R HN 0.038 nan 8.270 nan 0.000 0.452 487 I N 4.106 124.613 120.570 -0.106 0.000 2.556 487 I HA -0.055 4.115 4.170 0.000 0.000 0.284 487 I C 1.449 177.465 176.117 -0.167 0.000 1.114 487 I CA 0.594 61.669 61.300 -0.376 0.000 1.418 487 I CB 0.701 38.474 38.000 -0.379 0.000 1.394 487 I HN 0.594 nan 8.210 nan 0.000 0.552 488 M N 4.695 124.202 119.600 -0.155 0.000 2.304 488 M HA 0.321 4.801 4.480 0.000 0.000 0.281 488 M C 0.618 176.896 176.300 -0.037 0.000 1.014 488 M CA 0.094 55.365 55.300 -0.049 0.000 1.054 488 M CB 0.868 33.468 32.600 0.001 0.000 1.551 488 M HN 0.674 nan 8.290 nan 0.000 0.548 489 G N 1.441 110.198 108.800 -0.073 0.000 2.768 489 G HA2 0.671 4.631 3.960 0.000 0.000 0.297 489 G HA3 0.671 4.631 3.960 0.000 0.000 0.297 489 G C -1.428 173.433 174.900 -0.066 0.000 1.430 489 G CA -0.569 44.507 45.100 -0.038 0.000 1.030 489 G HN 0.009 nan 8.290 nan 0.000 0.553 490 M N 1.633 121.204 119.600 -0.047 0.000 2.395 490 M HA 0.492 4.972 4.480 0.000 0.000 0.307 490 M C -1.192 175.095 176.300 -0.021 0.000 1.091 490 M CA -0.874 54.391 55.300 -0.058 0.000 0.919 490 M CB 2.797 35.344 32.600 -0.087 0.000 1.662 490 M HN 0.311 nan 8.290 nan 0.000 0.440 491 Q N 3.304 123.104 119.800 -0.001 0.000 2.275 491 Q HA 0.485 4.825 4.340 0.000 0.000 0.266 491 Q C -1.560 174.433 176.000 -0.012 0.000 1.002 491 Q CA -0.453 55.372 55.803 0.036 0.000 0.761 491 Q CB 3.345 32.148 28.738 0.109 0.000 1.255 491 Q HN 0.814 nan 8.270 nan 0.000 0.446 492 L N 2.406 123.589 121.223 -0.066 0.000 2.326 492 L HA 0.425 4.765 4.340 0.000 0.000 0.278 492 L C -0.726 176.104 176.870 -0.065 0.000 1.092 492 L CA -0.013 54.740 54.840 -0.145 0.000 0.810 492 L CB 0.787 42.773 42.059 -0.121 0.000 1.153 492 L HN 0.416 nan 8.230 nan 0.000 0.439 493 D N 3.187 123.510 120.400 -0.128 0.000 2.389 493 D HA 0.211 4.851 4.640 0.000 0.000 0.256 493 D C 0.920 177.165 176.300 -0.091 0.000 1.239 493 D CA -0.506 53.465 54.000 -0.047 0.000 0.925 493 D CB 0.936 41.767 40.800 0.053 0.000 1.145 493 D HN 0.554 nan 8.370 nan 0.000 0.542 494 R N 2.722 123.200 120.500 -0.036 0.000 2.096 494 R HA -0.078 4.262 4.340 0.000 0.000 0.235 494 R C 1.556 177.845 176.300 -0.018 0.000 1.127 494 R CA 1.190 57.278 56.100 -0.021 0.000 0.968 494 R CB -0.578 29.745 30.300 0.039 0.000 0.861 494 R HN 0.277 nan 8.270 nan 0.000 0.440 495 A N 2.048 124.871 122.820 0.005 0.000 1.892 495 A HA -0.223 4.098 4.320 0.000 0.000 0.218 495 A C 2.363 179.952 177.584 0.010 0.000 1.188 495 A CA 2.301 54.350 52.037 0.019 0.000 0.631 495 A CB -0.655 18.369 19.000 0.039 0.000 0.822 495 A HN 0.664 nan 8.150 nan 0.000 0.447 496 S N -1.802 113.889 115.700 -0.015 0.000 2.528 496 S HA 0.360 4.830 4.470 0.000 0.000 0.219 496 S C 1.354 175.857 174.600 -0.163 0.000 0.985 496 S CA 1.052 59.216 58.200 -0.059 0.000 0.914 496 S CB -0.500 62.658 63.200 -0.070 0.000 0.776 496 S HN 2.038 nan 8.310 nan 0.000 0.526 497 G N 0.315 109.017 108.800 -0.162 0.000 2.246 497 G HA2 -0.181 3.779 3.960 0.000 0.000 0.273 497 G HA3 -0.181 3.779 3.960 0.000 0.000 0.273 497 G C -0.037 174.653 174.900 -0.351 0.000 1.055 497 G CA 0.290 45.255 45.100 -0.226 0.000 0.851 497 G HN 0.760 nan 8.290 nan 0.000 0.500 498 S N -1.553 113.897 115.700 -0.416 0.000 2.579 498 S HA 0.737 5.208 4.470 0.000 0.000 0.272 498 S C -0.809 173.378 174.600 -0.687 0.000 1.141 498 S CA -0.690 57.157 58.200 -0.589 0.000 0.843 498 S CB 2.320 65.089 63.200 -0.719 0.000 1.122 498 S HN 1.109 nan 8.310 nan 0.000 0.468 499 L N 2.315 123.098 121.223 -0.734 0.000 2.325 499 L HA 0.603 4.943 4.340 0.000 0.000 0.281 499 L C -1.899 174.602 176.870 -0.615 0.000 1.004 499 L CA -0.309 54.130 54.840 -0.669 0.000 0.823 499 L CB 0.601 42.192 42.059 -0.781 0.000 1.236 499 L HN 0.702 nan 8.230 nan 0.000 0.415 500 Y N 4.593 124.758 120.300 -0.225 0.000 2.341 500 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 500 Y C -0.144 175.663 175.900 -0.155 0.000 0.997 500 Y CA -0.844 57.160 58.100 -0.160 0.000 1.149 500 Y CB 1.430 39.826 38.460 -0.106 0.000 1.171 500 Y HN 0.279 nan 8.280 nan 0.000 0.494 501 V N 3.168 123.080 119.914 -0.004 0.000 2.417 501 V HA 0.715 4.835 4.120 0.000 0.000 0.291 501 V C -0.142 175.886 176.094 -0.110 0.000 1.024 501 V CA -1.013 61.215 62.300 -0.120 0.000 0.861 501 V CB 1.301 33.016 31.823 -0.181 0.000 0.985 501 V HN 0.835 nan 8.190 nan 0.000 0.436 502 A N 5.160 127.868 122.820 -0.186 0.000 2.273 502 A HA 0.869 5.189 4.320 0.000 0.000 0.315 502 A C -0.806 176.641 177.584 -0.229 0.000 1.256 502 A CA -0.310 51.675 52.037 -0.085 0.000 0.851 502 A CB 0.223 19.227 19.000 0.006 0.000 1.172 502 A HN 0.600 nan 8.150 nan 0.000 0.508 503 F N 1.199 121.196 119.950 0.078 0.000 2.411 503 F HA 0.348 4.875 4.527 0.000 0.000 0.324 503 F C 1.929 177.768 175.800 0.065 0.000 1.086 503 F CA 0.277 58.331 58.000 0.091 0.000 1.028 503 F CB 1.443 40.542 39.000 0.165 0.000 1.284 503 F HN 0.630 nan 8.300 nan 0.000 0.501 504 S N -1.479 114.369 115.700 0.248 0.000 2.500 504 S HA -0.119 4.351 4.470 0.000 0.000 0.239 504 S C 1.148 175.808 174.600 0.100 0.000 0.989 504 S CA 1.565 59.851 58.200 0.143 0.000 0.951 504 S CB -0.753 62.512 63.200 0.107 0.000 0.759 504 S HN 0.740 nan 8.310 nan 0.000 0.523 505 T N 0.647 115.251 114.554 0.083 0.000 3.018 505 T HA 0.306 4.656 4.350 0.000 0.000 0.246 505 T C 0.722 175.399 174.700 -0.039 0.000 1.026 505 T CA 0.510 62.563 62.100 -0.079 0.000 1.081 505 T CB 0.049 68.744 68.868 -0.288 0.000 0.970 505 T HN 0.828 nan 8.240 nan 0.000 0.475 506 c N -0.112 118.519 118.600 0.052 0.000 3.285 506 c HA 0.856 5.426 4.570 0.000 0.000 0.325 506 c C -1.190 173.012 174.090 0.186 0.000 1.304 506 c CA -1.265 55.089 56.329 0.041 0.000 1.319 506 c CB 0.973 43.476 42.510 -0.013 0.000 1.640 506 c HN 0.061 nan 8.230 nan 0.000 0.477 507 V N 1.923 121.971 119.914 0.224 0.000 2.555 507 V HA 0.616 4.736 4.120 0.000 0.000 0.302 507 V C -0.203 176.033 176.094 0.238 0.000 1.038 507 V CA -0.303 62.153 62.300 0.259 0.000 0.887 507 V CB 1.646 33.633 31.823 0.274 0.000 0.991 507 V HN 0.806 nan 8.190 nan 0.000 0.434 508 I N 3.912 124.611 120.570 0.215 0.000 2.433 508 I HA 0.455 4.625 4.170 0.000 0.000 0.292 508 I C -0.034 176.163 176.117 0.134 0.000 1.001 508 I CA -0.650 60.750 61.300 0.167 0.000 1.119 508 I CB 1.878 39.968 38.000 0.150 0.000 1.289 508 I HN 0.505 nan 8.210 nan 0.000 0.438 509 K N 6.594 127.067 120.400 0.121 0.000 2.231 509 K HA 0.435 4.755 4.320 0.000 0.000 0.275 509 K C -1.252 175.200 176.600 -0.246 0.000 1.105 509 K CA -0.367 55.903 56.287 -0.027 0.000 0.931 509 K CB 0.610 33.183 32.500 0.122 0.000 1.296 509 K HN 0.446 nan 8.250 nan 0.000 0.446 510 V N 6.677 126.318 119.914 -0.455 0.000 2.407 510 V HA 0.301 4.422 4.120 0.000 0.000 0.278 510 V C -1.981 173.819 176.094 -0.491 0.000 1.037 510 V CA -2.108 59.809 62.300 -0.638 0.000 0.900 510 V CB 0.934 32.329 31.823 -0.713 0.000 0.983 510 V HN 0.766 nan 8.190 nan 0.000 0.459 511 P HA 0.203 nan 4.420 nan 0.000 0.271 511 P C 0.990 178.089 177.300 -0.335 0.000 1.216 511 P CA -0.174 62.745 63.100 -0.302 0.000 0.771 511 P CB 1.257 32.864 31.700 -0.154 0.000 0.864 512 L N 1.873 122.822 121.223 -0.456 0.000 2.013 512 L HA -0.090 4.250 4.340 0.000 0.000 0.212 512 L C 1.527 178.136 176.870 -0.435 0.000 1.073 512 L CA 2.041 56.530 54.840 -0.586 0.000 0.753 512 L CB -0.988 40.476 42.059 -0.991 0.000 0.890 512 L HN 0.526 nan 8.230 nan 0.000 0.432 513 G N -0.924 107.678 108.800 -0.330 0.000 2.782 513 G HA2 0.540 4.500 3.960 0.000 0.000 0.289 513 G HA3 0.540 4.500 3.960 0.000 0.000 0.289 513 G C -0.421 174.496 174.900 0.027 0.000 1.463 513 G CA -0.478 44.611 45.100 -0.019 0.000 1.019 513 G HN 0.149 nan 8.290 nan 0.000 0.536 514 R N 1.053 121.593 120.500 0.068 0.000 2.608 514 R HA 0.419 4.759 4.340 0.000 0.000 0.277 514 R C 1.000 177.345 176.300 0.075 0.000 1.341 514 R CA -0.034 56.109 56.100 0.071 0.000 1.199 514 R CB -1.006 29.337 30.300 0.072 0.000 1.156 514 R HN 0.708 nan 8.270 nan 0.000 0.558 515 c N 1.108 119.806 118.600 0.162 0.000 2.485 515 c HA -0.035 4.535 4.570 0.000 0.000 0.278 515 c C 2.460 176.638 174.090 0.145 0.000 1.356 515 c CA 0.605 57.070 56.329 0.226 0.000 1.747 515 c CB 0.182 42.866 42.510 0.290 0.000 2.001 515 c HN 0.908 nan 8.230 nan 0.000 0.501 516 E N 2.139 122.392 120.200 0.089 0.000 2.510 516 E HA -0.152 4.198 4.350 0.000 0.000 0.202 516 E C 1.945 178.545 176.600 -0.000 0.000 1.072 516 E CA 1.426 57.852 56.400 0.043 0.000 0.883 516 E CB -0.617 29.101 29.700 0.030 0.000 0.818 516 E HN 0.669 nan 8.360 nan 0.000 0.548 517 R N 1.559 122.012 120.500 -0.077 0.000 2.075 517 R HA -0.110 4.230 4.340 0.000 0.000 0.232 517 R C 2.106 178.309 176.300 -0.161 0.000 1.126 517 R CA 1.682 57.682 56.100 -0.166 0.000 0.963 517 R CB -1.763 28.368 30.300 -0.281 0.000 0.858 517 R HN 0.482 nan 8.270 nan 0.000 0.435 518 H N -0.591 118.525 119.070 0.075 0.000 2.462 518 H HA 0.191 4.747 4.556 0.000 0.000 0.292 518 H C 1.547 176.931 175.328 0.093 0.000 1.049 518 H CA 0.884 56.981 56.048 0.082 0.000 1.334 518 H CB -0.220 29.601 29.762 0.098 0.000 1.404 518 H HN 0.752 nan 8.280 nan 0.000 0.544 519 G N -0.070 108.834 108.800 0.175 0.000 2.508 519 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 519 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 519 G C 0.942 175.950 174.900 0.181 0.000 1.287 519 G CA 0.772 45.952 45.100 0.133 0.000 0.916 519 G HN 0.535 nan 8.290 nan 0.000 0.574 520 K N -1.722 118.786 120.400 0.181 0.000 2.393 520 K HA 0.506 4.826 4.320 0.000 0.000 0.193 520 K C 1.493 178.326 176.600 0.388 0.000 1.026 520 K CA 1.420 57.877 56.287 0.283 0.000 1.064 520 K CB -0.338 32.271 32.500 0.182 0.000 0.833 520 K HN 1.566 nan 8.250 nan 0.000 0.521 521 c N 2.645 121.388 118.600 0.239 0.000 2.573 521 c HA 0.158 4.728 4.570 0.000 0.000 0.369 521 c C 1.979 176.125 174.090 0.093 0.000 1.205 521 c CA -0.303 56.103 56.329 0.129 0.000 1.535 521 c CB -1.381 41.182 42.510 0.090 0.000 2.159 521 c HN 0.711 nan 8.230 nan 0.000 0.558 522 K N 3.572 123.892 120.400 -0.133 0.000 2.209 522 K HA -0.180 4.141 4.320 0.000 0.000 0.204 522 K C 2.050 178.484 176.600 -0.277 0.000 1.048 522 K CA 1.706 57.681 56.287 -0.519 0.000 0.940 522 K CB 0.097 31.850 32.500 -1.245 0.000 0.729 522 K HN 0.866 nan 8.250 nan 0.000 0.451 523 K N -0.178 120.118 120.400 -0.173 0.000 2.044 523 K HA -0.144 4.176 4.320 0.000 0.000 0.210 523 K C 1.514 178.061 176.600 -0.088 0.000 1.049 523 K CA 2.236 58.450 56.287 -0.122 0.000 0.927 523 K CB -0.529 31.924 32.500 -0.078 0.000 0.713 523 K HN 0.118 nan 8.250 nan 0.000 0.443 524 T N -2.373 112.152 114.554 -0.049 0.000 3.054 524 T HA 0.098 4.448 4.350 0.000 0.000 0.255 524 T C 1.858 176.499 174.700 -0.098 0.000 1.035 524 T CA 0.076 62.146 62.100 -0.051 0.000 0.941 524 T CB -0.086 68.778 68.868 -0.007 0.000 1.026 524 T HN 0.466 nan 8.240 nan 0.000 0.533 525 c N 1.541 120.124 118.600 -0.030 0.000 2.435 525 c HA 0.117 4.687 4.570 0.000 0.000 0.279 525 c C 2.272 176.315 174.090 -0.077 0.000 1.321 525 c CA 0.079 56.399 56.329 -0.016 0.000 1.752 525 c CB -1.383 41.289 42.510 0.270 0.000 1.959 525 c HN 0.551 nan 8.230 nan 0.000 0.500 526 I N 1.690 122.214 120.570 -0.077 0.000 2.480 526 I HA 0.052 4.222 4.170 0.000 0.000 0.251 526 I C 2.903 178.962 176.117 -0.097 0.000 1.124 526 I CA 1.546 62.794 61.300 -0.087 0.000 1.444 526 I CB -1.880 36.059 38.000 -0.102 0.000 1.098 526 I HN 0.376 nan 8.210 nan 0.000 0.428 527 A N 1.252 124.010 122.820 -0.102 0.000 2.067 527 A HA -0.153 4.168 4.320 0.000 0.000 0.219 527 A C 2.485 180.010 177.584 -0.098 0.000 1.158 527 A CA 1.685 53.671 52.037 -0.086 0.000 0.661 527 A CB -0.652 18.306 19.000 -0.071 0.000 0.801 527 A HN 0.541 nan 8.150 nan 0.000 0.452 528 S N -0.461 115.140 115.700 -0.164 0.000 2.419 528 S HA -0.178 4.292 4.470 0.000 0.000 0.233 528 S C 1.107 175.653 174.600 -0.091 0.000 1.016 528 S CA 0.949 59.043 58.200 -0.177 0.000 0.974 528 S CB -0.462 62.476 63.200 -0.437 0.000 0.786 528 S HN 0.597 nan 8.310 nan 0.000 0.492 529 R N 0.757 121.206 120.500 -0.085 0.000 3.627 529 R HA -0.130 4.210 4.340 0.000 0.000 0.281 529 R C -1.047 175.215 176.300 -0.064 0.000 1.140 529 R CA 0.874 56.935 56.100 -0.064 0.000 0.761 529 R CB -2.347 27.929 30.300 -0.040 0.000 1.181 529 R HN 0.480 nan 8.270 nan 0.000 0.472 530 D N 0.212 120.588 120.400 -0.039 0.000 2.336 530 D HA 0.129 4.769 4.640 0.000 0.000 0.249 530 D C -1.409 174.865 176.300 -0.044 0.000 1.213 530 D CA -2.417 51.588 54.000 0.008 0.000 0.870 530 D CB 1.163 42.043 40.800 0.134 0.000 1.076 530 D HN -0.051 nan 8.370 nan 0.000 0.483 531 P HA -0.083 nan 4.420 nan 0.000 0.228 531 P C 0.322 177.502 177.300 -0.200 0.000 1.151 531 P CA 0.866 63.768 63.100 -0.329 0.000 0.770 531 P CB 0.045 31.434 31.700 -0.518 0.000 0.786 532 Y N -2.335 118.034 120.300 0.115 0.000 2.500 532 Y HA 0.101 4.652 4.550 0.000 0.000 0.270 532 Y C 1.381 177.446 175.900 0.276 0.000 1.134 532 Y CA -0.366 57.833 58.100 0.166 0.000 1.293 532 Y CB -0.568 37.974 38.460 0.136 0.000 1.063 532 Y HN -0.054 nan 8.280 nan 0.000 0.534 533 c N -0.564 118.264 118.600 0.380 0.000 2.595 533 c HA 0.954 5.524 4.570 0.000 0.000 0.338 533 c C 0.919 175.142 174.090 0.223 0.000 1.219 533 c CA -0.333 56.209 56.329 0.355 0.000 1.811 533 c CB 1.114 43.785 42.510 0.269 0.000 2.313 533 c HN 0.556 nan 8.230 nan 0.000 0.499 534 G N -0.373 108.430 108.800 0.005 0.000 2.430 534 G HA2 0.449 4.409 3.960 0.000 0.000 0.300 534 G HA3 0.449 4.409 3.960 0.000 0.000 0.300 534 G C -2.221 172.523 174.900 -0.260 0.000 1.330 534 G CA -0.341 44.480 45.100 -0.464 0.000 0.813 534 G HN 0.765 nan 8.290 nan 0.000 0.487 535 W N 1.109 122.131 121.300 -0.463 0.000 2.529 535 W HA 0.637 5.297 4.660 0.000 0.000 0.321 535 W C -1.256 175.149 176.519 -0.190 0.000 1.047 535 W CA -0.685 56.522 57.345 -0.230 0.000 1.216 535 W CB 1.784 31.154 29.460 -0.150 0.000 1.357 535 W HN 0.332 nan 8.180 nan 0.000 0.489 536 V N 8.051 127.704 119.914 -0.434 0.000 2.409 536 V HA 0.193 4.313 4.120 0.000 0.000 0.291 536 V C 0.690 176.610 176.094 -0.289 0.000 1.020 536 V CA -0.501 61.678 62.300 -0.203 0.000 0.848 536 V CB 1.660 33.421 31.823 -0.103 0.000 0.990 536 V HN 0.567 nan 8.190 nan 0.000 0.430 537 R N 1.849 122.367 120.500 0.030 0.000 2.193 537 R HA -0.000 4.340 4.340 0.000 0.000 0.213 537 R C 1.603 177.933 176.300 0.051 0.000 1.055 537 R CA 0.641 56.832 56.100 0.152 0.000 0.995 537 R CB -0.042 30.385 30.300 0.211 0.000 0.893 537 R HN 0.710 nan 8.270 nan 0.000 0.459 538 E N -0.333 119.869 120.200 0.002 0.000 2.268 538 E HA -0.117 4.233 4.350 0.000 0.000 0.195 538 E C 1.458 178.037 176.600 -0.036 0.000 0.995 538 E CA 1.590 57.987 56.400 -0.006 0.000 0.836 538 E CB 0.146 29.843 29.700 -0.006 0.000 0.763 538 E HN 0.393 nan 8.360 nan 0.000 0.491 539 S N -2.172 113.470 115.700 -0.097 0.000 2.514 539 S HA 0.277 4.747 4.470 0.000 0.000 0.223 539 S C 1.672 176.186 174.600 -0.143 0.000 1.046 539 S CA 0.071 58.197 58.200 -0.122 0.000 0.914 539 S CB 0.648 63.751 63.200 -0.161 0.000 0.807 539 S HN 0.284 nan 8.310 nan 0.000 0.497 540 G N 1.465 110.136 108.800 -0.215 0.000 2.160 540 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 540 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 540 G C 0.059 174.725 174.900 -0.391 0.000 1.022 540 G CA 0.333 45.375 45.100 -0.097 0.000 0.741 540 G HN 1.489 nan 8.290 nan 0.000 0.508 541 S N -2.366 112.758 115.700 -0.959 0.000 2.776 541 S HA 0.694 5.165 4.470 0.000 0.000 0.292 541 S C -0.370 173.608 174.600 -1.037 0.000 1.187 541 S CA -0.379 57.287 58.200 -0.890 0.000 0.834 541 S CB 2.077 65.093 63.200 -0.306 0.000 1.199 541 S HN 1.286 nan 8.310 nan 0.000 0.514 542 c N 1.617 119.975 118.600 -0.405 0.000 2.273 542 c HA 0.906 5.477 4.570 0.000 0.000 0.328 542 c C 0.358 174.422 174.090 -0.044 0.000 1.275 542 c CA 0.596 56.847 56.329 -0.129 0.000 1.704 542 c CB -0.776 41.833 42.510 0.165 0.000 2.326 542 c HN 1.118 nan 8.230 nan 0.000 0.517 543 A N 5.144 127.956 122.820 -0.014 0.000 2.594 543 A HA 0.766 5.086 4.320 0.000 0.000 0.291 543 A C -0.636 177.064 177.584 0.193 0.000 1.105 543 A CA -0.535 51.520 52.037 0.030 0.000 0.694 543 A CB 0.979 19.913 19.000 -0.110 0.000 1.291 543 A HN 1.007 nan 8.150 nan 0.000 0.410 544 H N 0.072 119.257 119.070 0.190 0.000 2.509 544 H HA 0.621 5.177 4.556 0.000 0.000 0.359 544 H C -0.648 174.740 175.328 0.099 0.000 1.253 544 H CA -0.558 55.616 56.048 0.210 0.000 1.373 544 H CB 0.470 30.312 29.762 0.133 0.000 1.555 544 H HN 0.501 nan 8.280 nan 0.000 0.586 545 L N 2.085 123.373 121.223 0.109 0.000 2.490 545 L HA 0.035 4.375 4.340 0.000 0.000 0.274 545 L C 0.507 177.356 176.870 -0.035 0.000 1.201 545 L CA 0.095 54.789 54.840 -0.243 0.000 0.869 545 L CB 0.763 42.656 42.059 -0.275 0.000 1.123 545 L HN 0.724 nan 8.230 nan 0.000 0.484 546 S N 2.390 118.011 115.700 -0.132 0.000 2.536 546 S HA 0.529 4.999 4.470 0.000 0.000 0.298 546 S C -1.781 172.778 174.600 -0.067 0.000 1.083 546 S CA -1.298 56.873 58.200 -0.049 0.000 0.995 546 S CB 1.707 64.873 63.200 -0.058 0.000 1.058 546 S HN 0.432 nan 8.310 nan 0.000 0.488 547 P HA -0.062 nan 4.420 nan 0.000 0.220 547 P C 0.593 177.872 177.300 -0.036 0.000 1.144 547 P CA 0.510 63.591 63.100 -0.031 0.000 0.800 547 P CB -0.110 31.585 31.700 -0.008 0.000 0.772 548 L N 1.231 122.433 121.223 -0.035 0.000 2.416 548 L HA 0.098 4.438 4.340 0.000 0.000 0.243 548 L C 0.380 177.223 176.870 -0.046 0.000 1.373 548 L CA -0.203 54.617 54.840 -0.033 0.000 1.227 548 L CB -1.123 40.921 42.059 -0.024 0.000 1.428 548 L HN -0.135 nan 8.230 nan 0.000 0.425 549 S N 0.414 116.080 115.700 -0.057 0.000 4.183 549 S HA 0.379 4.849 4.470 0.000 0.000 0.195 549 S C 1.142 175.719 174.600 -0.039 0.000 1.421 549 S CA 0.082 58.239 58.200 -0.071 0.000 0.920 549 S CB 0.127 63.265 63.200 -0.103 0.000 1.525 549 S HN 0.685 nan 8.310 nan 0.000 0.447 550 R N 0.625 121.113 120.500 -0.020 0.000 2.435 550 R HA 0.532 4.872 4.340 0.000 0.000 0.221 550 R C 0.352 176.662 176.300 0.016 0.000 0.885 550 R CA 0.200 56.299 56.100 -0.002 0.000 1.018 550 R CB -0.495 29.804 30.300 -0.001 0.000 1.259 550 R HN 0.525 nan 8.270 nan 0.000 0.597 551 L N 1.956 123.192 121.223 0.021 0.000 2.439 551 L HA 0.365 4.705 4.340 0.000 0.000 0.261 551 L C 1.027 177.951 176.870 0.091 0.000 1.153 551 L CA -0.132 54.735 54.840 0.046 0.000 0.808 551 L CB 1.663 43.744 42.059 0.037 0.000 1.126 551 L HN 0.335 nan 8.230 nan 0.000 0.460 552 T N -0.774 113.841 114.554 0.102 0.000 2.738 552 T HA 0.308 4.658 4.350 0.000 0.000 0.293 552 T C -0.529 174.290 174.700 0.200 0.000 0.913 552 T CA -0.179 62.002 62.100 0.135 0.000 1.103 552 T CB -0.524 68.407 68.868 0.105 0.000 0.880 552 T HN 0.281 nan 8.240 nan 0.000 0.526 553 F N 3.210 123.193 119.950 0.056 0.000 2.347 553 F HA 0.415 4.942 4.527 0.000 0.000 0.366 553 F C 0.120 175.983 175.800 0.105 0.000 1.107 553 F CA -1.188 56.852 58.000 0.067 0.000 1.058 553 F CB 1.085 40.111 39.000 0.043 0.000 1.236 553 F HN 0.705 nan 8.300 nan 0.000 0.456 554 E N 6.693 126.771 120.200 -0.203 0.000 2.113 554 E HA 0.293 4.643 4.350 0.000 0.000 0.273 554 E C -1.363 175.105 176.600 -0.221 0.000 0.924 554 E CA -0.493 55.845 56.400 -0.103 0.000 0.764 554 E CB 1.017 30.730 29.700 0.021 0.000 1.104 554 E HN 0.815 nan 8.360 nan 0.000 0.406 555 Q N 2.982 122.706 119.800 -0.127 0.000 2.345 555 Q HA 0.446 4.786 4.340 0.000 0.000 0.275 555 Q C -1.509 174.479 176.000 -0.020 0.000 1.063 555 Q CA -1.070 54.672 55.803 -0.102 0.000 0.819 555 Q CB 2.100 30.779 28.738 -0.099 0.000 1.356 555 Q HN 0.165 nan 8.270 nan 0.000 0.418 556 D N 3.068 123.447 120.400 -0.034 0.000 2.492 556 D HA 0.352 4.992 4.640 0.000 0.000 0.248 556 D C -0.115 176.171 176.300 -0.023 0.000 1.101 556 D CA -0.480 53.511 54.000 -0.016 0.000 0.840 556 D CB 1.431 42.214 40.800 -0.028 0.000 1.209 556 D HN 0.662 nan 8.370 nan 0.000 0.524 557 I N 2.463 123.034 120.570 0.001 0.000 3.812 557 I HA 0.048 4.218 4.170 0.000 0.000 0.292 557 I C 1.578 177.712 176.117 0.030 0.000 1.206 557 I CA 0.265 61.555 61.300 -0.017 0.000 1.370 557 I CB -0.618 37.321 38.000 -0.102 0.000 1.328 557 I HN 0.280 nan 8.210 nan 0.000 0.453 558 E N 1.581 121.818 120.200 0.061 0.000 2.158 558 E HA -0.052 4.298 4.350 0.000 0.000 0.191 558 E C 2.432 179.041 176.600 0.014 0.000 0.982 558 E CA 1.758 58.187 56.400 0.048 0.000 0.823 558 E CB -0.193 29.533 29.700 0.044 0.000 0.766 558 E HN 0.466 nan 8.360 nan 0.000 0.468 559 R N 0.127 120.629 120.500 0.004 0.000 2.191 559 R HA 0.345 4.685 4.340 0.000 0.000 0.196 559 R C 1.539 177.829 176.300 -0.016 0.000 0.991 559 R CA 0.726 56.821 56.100 -0.009 0.000 1.075 559 R CB -1.009 29.283 30.300 -0.014 0.000 1.040 559 R HN 0.272 nan 8.270 nan 0.000 0.526 560 G N 1.659 110.448 108.800 -0.020 0.000 2.370 560 G HA2 -0.238 3.723 3.960 0.000 0.000 0.295 560 G HA3 -0.238 3.723 3.960 0.000 0.000 0.295 560 G C -0.468 174.409 174.900 -0.038 0.000 1.045 560 G CA 0.263 45.344 45.100 -0.032 0.000 1.199 560 G HN 0.702 nan 8.290 nan 0.000 0.513 561 N N -0.131 118.544 118.700 -0.042 0.000 2.401 561 N HA 0.455 5.195 4.740 0.000 0.000 0.255 561 N C 1.437 176.911 175.510 -0.059 0.000 1.110 561 N CA 0.743 53.766 53.050 -0.046 0.000 0.949 561 N CB 1.000 39.461 38.487 -0.042 0.000 1.110 561 N HN 0.247 nan 8.380 nan 0.000 0.490 562 T N 1.237 115.758 114.554 -0.055 0.000 3.051 562 T HA 0.013 4.363 4.350 0.000 0.000 0.255 562 T C -0.308 174.354 174.700 -0.064 0.000 1.085 562 T CA -0.015 62.047 62.100 -0.063 0.000 1.109 562 T CB -0.183 68.654 68.868 -0.052 0.000 0.921 562 T HN 0.458 nan 8.240 nan 0.000 0.488 563 D N 2.204 122.571 120.400 -0.054 0.000 2.793 563 D HA 0.176 4.816 4.640 0.000 0.000 0.230 563 D C 1.073 177.339 176.300 -0.056 0.000 1.139 563 D CA 1.465 55.435 54.000 -0.049 0.000 0.838 563 D CB -0.301 40.473 40.800 -0.042 0.000 1.149 563 D HN 0.616 nan 8.370 nan 0.000 0.526 564 G N 2.570 111.339 108.800 -0.052 0.000 2.374 564 G HA2 -0.212 3.748 3.960 0.000 0.000 0.289 564 G HA3 -0.212 3.748 3.960 0.000 0.000 0.289 564 G C -0.229 174.629 174.900 -0.070 0.000 1.004 564 G CA -0.176 44.892 45.100 -0.054 0.000 1.292 564 G HN 0.486 nan 8.290 nan 0.000 0.502 565 L N 0.083 121.259 121.223 -0.078 0.000 2.422 565 L HA 0.690 5.030 4.340 0.000 0.000 0.264 565 L C 1.087 177.904 176.870 -0.088 0.000 0.984 565 L CA -0.769 54.010 54.840 -0.103 0.000 0.819 565 L CB 2.141 44.116 42.059 -0.140 0.000 1.330 565 L HN 0.444 nan 8.230 nan 0.000 0.410 566 G N 0.998 109.743 108.800 -0.091 0.000 2.265 566 G HA2 0.034 3.994 3.960 0.000 0.000 0.240 566 G HA3 0.034 3.994 3.960 0.000 0.000 0.240 566 G C -0.473 174.390 174.900 -0.061 0.000 1.270 566 G CA -0.126 44.934 45.100 -0.067 0.000 0.901 566 G HN 0.617 nan 8.290 nan 0.000 0.507 567 D N 0.318 120.696 120.400 -0.038 0.000 2.451 567 D HA 0.229 4.869 4.640 0.000 0.000 0.259 567 D C 0.719 177.012 176.300 -0.010 0.000 1.201 567 D CA -0.340 53.645 54.000 -0.025 0.000 1.028 567 D CB 1.423 42.212 40.800 -0.018 0.000 1.095 567 D HN 0.314 nan 8.370 nan 0.000 0.539 568 c N 0.000 118.601 118.600 0.002 0.000 2.653 568 c HA 0.000 4.570 4.570 0.000 0.000 0.325 568 c CA 0.000 56.338 56.329 0.015 0.000 1.963 568 c CB 0.000 42.524 42.510 0.024 0.000 2.134 568 c HN 0.000 nan 8.230 nan 0.000 0.568