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 3hsy_1_A DATA FIRST_RESID 4 DATA SEQUENCE NSIQIGGLFP RGADQEYSAF RVGMVQFSTS EFRLTPHIDN LEVANSFAVT DATA SEQUENCE NAFcSQFSRG VYAIFGFYDK KSVNTITSFC GTLHVSFITP SFPTDGTHPF DATA SEQUENCE VIQMRPDLKG ALLSLIEYYQ WDKFAYLYDS DRGLSTLQAV LDSAAEKKWQ DATA SEQUENCE VTAINVGNIN XXXXXXXXXX XXXXXXXXXX RRVILDCERD KVNDIVDQVI DATA SEQUENCE TIGKHVKGYH YIIANLGFTD GDLLKIQFGG ANVSGFQIVD YDDSLVSKFI DATA SEQUENCE ERWSTLEEKE YPGAHTATIK YTSALTYDAV QVMTEAFRNL RKQRIEISRR DATA SEQUENCE GNAGDcLANP AVPWGQGVEI ERALKQVQVE GLSGNIKFDQ NGKRINYTIN DATA SEQUENCE IMELKTNGPR KIGYWSEVDK MVVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.547 175.510 0.061 0.000 1.280 4 N CA 0.000 53.079 53.050 0.049 0.000 0.885 4 N CB 0.000 38.499 38.487 0.020 0.000 1.341 5 S N -0.543 115.174 115.700 0.027 0.000 2.525 5 S HA 0.775 4.906 4.470 -0.564 0.000 0.290 5 S C -0.444 174.126 174.600 -0.050 0.000 1.152 5 S CA -0.847 57.366 58.200 0.021 0.000 1.072 5 S CB 0.126 63.344 63.200 0.031 0.000 1.027 5 S HN 0.517 nan 8.310 nan 0.000 0.500 6 I N 2.947 123.454 120.570 -0.105 0.000 2.382 6 I HA 0.256 4.088 4.170 -0.564 0.000 0.286 6 I C -0.277 175.773 176.117 -0.111 0.000 1.002 6 I CA -0.775 60.364 61.300 -0.268 0.000 1.135 6 I CB 1.766 39.345 38.000 -0.702 0.000 1.288 6 I HN 0.565 nan 8.210 nan 0.000 0.448 7 Q N 7.276 127.099 119.800 0.038 0.000 2.296 7 Q HA 0.485 4.486 4.340 -0.564 0.000 0.262 7 Q C -0.388 175.699 176.000 0.145 0.000 0.981 7 Q CA 0.012 55.879 55.803 0.107 0.000 0.905 7 Q CB 1.784 30.591 28.738 0.115 0.000 1.186 7 Q HN 0.686 nan 8.270 nan 0.000 0.399 8 I N -2.269 118.400 120.570 0.165 0.000 2.934 8 I HA 0.856 4.688 4.170 -0.564 0.000 0.306 8 I C -0.132 176.126 176.117 0.235 0.000 1.110 8 I CA -1.323 60.111 61.300 0.223 0.000 1.019 8 I CB 2.408 40.574 38.000 0.276 0.000 1.227 8 I HN 0.434 nan 8.210 nan 0.000 0.434 9 G N 1.122 110.046 108.800 0.208 0.000 2.434 9 G HA2 0.680 4.301 3.960 -0.564 0.000 0.330 9 G HA3 0.680 4.301 3.960 -0.564 0.000 0.330 9 G C -0.740 174.284 174.900 0.206 0.000 1.155 9 G CA -0.920 44.291 45.100 0.185 0.000 0.917 9 G HN 1.073 nan 8.290 nan 0.000 0.493 10 G N -0.264 108.653 108.800 0.194 0.000 2.760 10 G HA2 0.492 4.113 3.960 -0.564 0.000 0.285 10 G HA3 0.492 4.113 3.960 -0.564 0.000 0.285 10 G C -1.359 173.641 174.900 0.168 0.000 1.496 10 G CA -0.381 44.830 45.100 0.185 0.000 1.026 10 G HN 0.443 nan 8.290 nan 0.000 0.536 11 L N 2.852 124.055 121.223 -0.033 0.000 2.313 11 L HA 0.551 4.552 4.340 -0.564 0.000 0.273 11 L C -0.849 176.002 176.870 -0.031 0.000 1.028 11 L CA -0.560 54.307 54.840 0.046 0.000 0.871 11 L CB 0.360 42.490 42.059 0.117 0.000 1.242 11 L HN 0.407 nan 8.230 nan 0.000 0.434 12 F N 4.121 124.097 119.950 0.044 0.000 2.450 12 F HA 0.577 4.773 4.527 -0.551 0.000 0.332 12 F C -1.856 173.880 175.800 -0.107 0.000 1.093 12 F CA -2.199 55.790 58.000 -0.018 0.000 1.003 12 F CB 1.428 40.370 39.000 -0.097 0.000 1.151 12 F HN 0.308 nan 8.300 nan 0.000 0.474 13 P HA 0.138 nan 4.420 nan 0.000 0.271 13 P C -0.799 176.480 177.300 -0.035 0.000 1.216 13 P CA -0.372 62.679 63.100 -0.083 0.000 0.776 13 P CB 0.497 32.070 31.700 -0.213 0.000 0.881 14 R N 2.094 122.585 120.500 -0.015 0.000 2.538 14 R HA 0.274 4.275 4.340 -0.564 0.000 0.282 14 R C 1.324 177.613 176.300 -0.018 0.000 1.009 14 R CA 0.983 57.074 56.100 -0.015 0.000 1.063 14 R CB -0.702 29.595 30.300 -0.005 0.000 0.945 14 R HN 0.900 nan 8.270 nan 0.000 0.414 15 G N 1.437 110.229 108.800 -0.012 0.000 2.175 15 G HA2 -0.336 3.286 3.960 -0.564 0.000 0.244 15 G HA3 -0.336 3.286 3.960 -0.564 0.000 0.244 15 G C 0.411 175.318 174.900 0.012 0.000 0.982 15 G CA 0.017 45.118 45.100 0.002 0.000 0.641 15 G HN 0.772 nan 8.290 nan 0.000 0.527 16 A N 0.587 123.406 122.820 -0.002 0.000 3.074 16 A HA 0.511 4.493 4.320 -0.564 0.000 0.251 16 A C 1.448 179.112 177.584 0.133 0.000 1.695 16 A CA 1.038 53.089 52.037 0.023 0.000 1.343 16 A CB -0.252 18.690 19.000 -0.097 0.000 1.078 16 A HN 0.268 nan 8.150 nan 0.000 0.644 17 D N -0.016 120.459 120.400 0.125 0.000 2.097 17 D HA -0.195 4.107 4.640 -0.564 0.000 0.197 17 D C 1.878 178.331 176.300 0.254 0.000 0.984 17 D CA 1.546 55.647 54.000 0.169 0.000 0.826 17 D CB -0.151 40.723 40.800 0.124 0.000 0.973 17 D HN 0.729 nan 8.370 nan 0.000 0.460 18 Q N 0.251 120.208 119.800 0.262 0.000 2.124 18 Q HA -0.192 3.810 4.340 -0.564 0.000 0.202 18 Q C 1.666 177.925 176.000 0.432 0.000 0.977 18 Q CA 1.290 57.317 55.803 0.373 0.000 0.850 18 Q CB 0.138 29.089 28.738 0.356 0.000 0.901 18 Q HN 0.159 nan 8.270 nan 0.000 0.429 19 E N -0.498 119.938 120.200 0.393 0.000 2.077 19 E HA -0.195 3.817 4.350 -0.564 0.000 0.193 19 E C 1.513 178.504 176.600 0.652 0.000 0.989 19 E CA 1.203 57.918 56.400 0.525 0.000 0.800 19 E CB -0.322 29.735 29.700 0.596 0.000 0.746 19 E HN 0.409 nan 8.360 nan 0.000 0.452 20 Y N 0.994 121.489 120.300 0.326 0.000 2.242 20 Y HA -0.160 4.050 4.550 -0.566 0.000 0.291 20 Y C 2.194 178.257 175.900 0.271 0.000 1.137 20 Y CA 1.312 59.427 58.100 0.024 0.000 1.181 20 Y CB -0.341 37.873 38.460 -0.410 0.000 0.989 20 Y HN -0.065 nan 8.280 nan 0.000 0.527 21 S N 0.187 116.042 115.700 0.257 0.000 2.382 21 S HA -0.197 3.935 4.470 -0.564 0.000 0.228 21 S C 2.279 177.161 174.600 0.470 0.000 1.027 21 S CA 1.089 59.483 58.200 0.323 0.000 0.991 21 S CB -0.737 62.700 63.200 0.395 0.000 0.823 21 S HN 0.612 nan 8.310 nan 0.000 0.469 22 A N 0.666 123.826 122.820 0.566 0.000 1.930 22 A HA -0.017 3.965 4.320 -0.564 0.000 0.217 22 A C 1.860 179.718 177.584 0.457 0.000 1.175 22 A CA 1.121 53.464 52.037 0.510 0.000 0.627 22 A CB -0.761 18.422 19.000 0.306 0.000 0.815 22 A HN 0.500 nan 8.150 nan 0.000 0.443 23 F N 0.753 120.848 119.950 0.243 0.000 2.102 23 F HA -0.175 4.013 4.527 -0.564 0.000 0.298 23 F C 2.407 178.251 175.800 0.075 0.000 1.105 23 F CA 1.987 60.068 58.000 0.135 0.000 1.239 23 F CB -0.207 38.951 39.000 0.264 0.000 0.991 23 F HN 0.110 nan 8.300 nan 0.000 0.474 24 R N -0.285 120.268 120.500 0.089 0.000 2.081 24 R HA -0.136 3.866 4.340 -0.564 0.000 0.235 24 R C 2.139 178.490 176.300 0.085 0.000 1.131 24 R CA 1.629 57.732 56.100 0.005 0.000 0.960 24 R CB -0.863 29.428 30.300 -0.016 0.000 0.856 24 R HN 0.249 nan 8.270 nan 0.000 0.436 25 V N 0.230 120.251 119.914 0.177 0.000 2.407 25 V HA -0.160 3.621 4.120 -0.564 0.000 0.248 25 V C 2.334 178.550 176.094 0.203 0.000 1.055 25 V CA 2.097 64.489 62.300 0.154 0.000 1.049 25 V CB -0.778 31.183 31.823 0.230 0.000 0.662 25 V HN 0.565 nan 8.190 nan 0.000 0.455 26 G N -0.807 108.138 108.800 0.242 0.000 2.408 26 G HA2 -0.218 3.404 3.960 -0.564 0.000 0.217 26 G HA3 -0.218 3.404 3.960 -0.564 0.000 0.217 26 G C 1.527 176.405 174.900 -0.038 0.000 1.150 26 G CA 0.705 45.825 45.100 0.033 0.000 0.776 26 G HN 0.303 nan 8.290 nan 0.000 0.542 27 M N 0.506 120.018 119.600 -0.147 0.000 2.159 27 M HA -0.028 4.113 4.480 -0.564 0.000 0.263 27 M C 2.690 178.951 176.300 -0.066 0.000 1.063 27 M CA 0.803 56.013 55.300 -0.149 0.000 1.110 27 M CB -0.832 31.640 32.600 -0.212 0.000 1.374 27 M HN 0.140 nan 8.290 nan 0.000 0.411 28 V N -0.230 119.653 119.914 -0.052 0.000 2.323 28 V HA -0.235 3.547 4.120 -0.564 0.000 0.244 28 V C 2.381 178.406 176.094 -0.116 0.000 1.041 28 V CA 1.764 64.033 62.300 -0.052 0.000 1.025 28 V CB -0.822 30.990 31.823 -0.017 0.000 0.656 28 V HN 0.391 nan 8.190 nan 0.000 0.451 29 Q N 0.105 119.781 119.800 -0.206 0.000 2.119 29 Q HA -0.112 3.890 4.340 -0.564 0.000 0.201 29 Q C 1.418 177.093 176.000 -0.541 0.000 0.972 29 Q CA 2.013 57.565 55.803 -0.419 0.000 0.847 29 Q CB -0.175 28.200 28.738 -0.605 0.000 0.903 29 Q HN 0.620 nan 8.270 nan 0.000 0.433 30 F N 0.329 120.220 119.950 -0.098 0.000 2.641 30 F HA 0.313 4.502 4.527 -0.562 0.000 0.302 30 F C 0.509 176.242 175.800 -0.112 0.000 1.098 30 F CA -0.280 57.654 58.000 -0.110 0.000 1.318 30 F CB -0.169 38.742 39.000 -0.148 0.000 1.035 30 F HN -0.079 nan 8.300 nan 0.000 0.551 31 S N 0.417 116.106 115.700 -0.017 0.000 2.568 31 S HA 0.429 4.561 4.470 -0.564 0.000 0.282 31 S C 0.251 174.778 174.600 -0.121 0.000 1.338 31 S CA -0.210 57.947 58.200 -0.072 0.000 1.045 31 S CB 0.751 63.910 63.200 -0.069 0.000 0.873 31 S HN 0.286 nan 8.310 nan 0.000 0.516 32 T N -1.625 112.788 114.554 -0.234 0.000 2.896 32 T HA 0.538 4.550 4.350 -0.564 0.000 0.297 32 T C 0.909 175.449 174.700 -0.266 0.000 1.108 32 T CA -0.345 61.594 62.100 -0.269 0.000 1.004 32 T CB 1.284 69.910 68.868 -0.403 0.000 1.159 32 T HN 0.796 nan 8.240 nan 0.000 0.499 33 S N -0.042 115.550 115.700 -0.179 0.000 2.515 33 S HA -0.053 4.078 4.470 -0.564 0.000 0.231 33 S C 1.249 175.775 174.600 -0.124 0.000 0.987 33 S CA 0.467 58.594 58.200 -0.122 0.000 0.936 33 S CB -0.644 62.514 63.200 -0.071 0.000 0.766 33 S HN 0.803 nan 8.310 nan 0.000 0.528 34 E N 0.772 120.850 120.200 -0.202 0.000 2.107 34 E HA 0.119 4.130 4.350 -0.564 0.000 0.191 34 E C 0.152 176.772 176.600 0.033 0.000 0.982 34 E CA 0.789 57.138 56.400 -0.086 0.000 0.809 34 E CB -0.103 29.569 29.700 -0.046 0.000 0.756 34 E HN 0.847 nan 8.360 nan 0.000 0.459 35 F N -1.680 118.263 119.950 -0.012 0.000 2.713 35 F HA 0.507 4.698 4.527 -0.560 0.000 0.311 35 F C -1.020 174.760 175.800 -0.035 0.000 1.141 35 F CA -1.625 56.355 58.000 -0.035 0.000 0.939 35 F CB 1.224 40.187 39.000 -0.063 0.000 1.325 35 F HN -0.374 nan 8.300 nan 0.000 0.453 36 R N 2.293 122.908 120.500 0.191 0.000 2.445 36 R HA 0.685 4.687 4.340 -0.564 0.000 0.308 36 R C -1.663 174.734 176.300 0.163 0.000 0.961 36 R CA -0.686 55.481 56.100 0.113 0.000 0.862 36 R CB 1.334 31.665 30.300 0.052 0.000 1.144 36 R HN 0.921 nan 8.270 nan 0.000 0.447 37 L N 4.070 125.385 121.223 0.154 0.000 2.313 37 L HA 0.247 4.248 4.340 -0.564 0.000 0.282 37 L C -0.208 176.716 176.870 0.089 0.000 1.092 37 L CA -0.034 54.866 54.840 0.100 0.000 0.831 37 L CB 1.564 43.693 42.059 0.116 0.000 1.159 37 L HN 0.710 nan 8.230 nan 0.000 0.442 38 T N 5.003 119.608 114.554 0.086 0.000 2.874 38 T HA 0.324 4.336 4.350 -0.564 0.000 0.321 38 T C -2.435 172.366 174.700 0.168 0.000 1.075 38 T CA -1.235 60.933 62.100 0.113 0.000 0.966 38 T CB 1.087 70.009 68.868 0.090 0.000 1.001 38 T HN 0.345 nan 8.240 nan 0.000 0.476 39 P HA 0.281 nan 4.420 nan 0.000 0.290 39 P C -1.001 176.462 177.300 0.273 0.000 1.276 39 P CA -0.523 62.763 63.100 0.311 0.000 0.808 39 P CB 0.822 32.811 31.700 0.481 0.000 0.966 40 H N 3.397 122.572 119.070 0.175 0.000 2.511 40 H HA 0.404 4.617 4.556 -0.572 0.000 0.328 40 H C -0.351 175.056 175.328 0.131 0.000 1.044 40 H CA -0.582 55.542 56.048 0.127 0.000 1.212 40 H CB 0.347 30.157 29.762 0.079 0.000 1.428 40 H HN 0.151 nan 8.280 nan 0.000 0.483 41 I N 4.486 124.904 120.570 -0.254 0.000 2.385 41 I HA 0.244 4.076 4.170 -0.564 0.000 0.294 41 I C -0.204 175.833 176.117 -0.134 0.000 0.988 41 I CA -0.548 60.688 61.300 -0.108 0.000 1.265 41 I CB 1.363 39.256 38.000 -0.179 0.000 1.388 41 I HN 0.669 nan 8.210 nan 0.000 0.480 42 D N 4.937 125.359 120.400 0.036 0.000 2.498 42 D HA 0.353 4.655 4.640 -0.564 0.000 0.247 42 D C -0.607 175.725 176.300 0.052 0.000 1.070 42 D CA -0.422 53.607 54.000 0.048 0.000 0.842 42 D CB 1.917 42.784 40.800 0.112 0.000 1.361 42 D HN 0.330 nan 8.370 nan 0.000 0.484 43 N N 2.035 120.739 118.700 0.006 0.000 2.417 43 N HA 0.540 4.941 4.740 -0.564 0.000 0.274 43 N C -0.358 175.169 175.510 0.029 0.000 0.987 43 N CA -0.364 52.691 53.050 0.010 0.000 0.912 43 N CB 2.036 40.489 38.487 -0.056 0.000 1.177 43 N HN 0.438 nan 8.380 nan 0.000 0.490 44 L N -1.476 119.774 121.223 0.045 0.000 2.630 44 L HA 0.683 4.685 4.340 -0.564 0.000 0.258 44 L C -0.506 176.390 176.870 0.044 0.000 1.072 44 L CA -1.104 53.764 54.840 0.048 0.000 0.885 44 L CB 1.677 43.774 42.059 0.063 0.000 1.502 44 L HN 0.069 nan 8.230 nan 0.000 0.406 45 E N 0.861 121.090 120.200 0.049 0.000 2.070 45 E HA 0.249 4.261 4.350 -0.564 0.000 0.282 45 E C 0.593 177.230 176.600 0.062 0.000 1.104 45 E CA -0.046 56.383 56.400 0.048 0.000 0.876 45 E CB 1.148 30.876 29.700 0.047 0.000 1.055 45 E HN 0.589 nan 8.360 nan 0.000 0.401 46 V N 2.604 122.558 119.914 0.067 0.000 2.913 46 V HA -0.042 3.739 4.120 -0.564 0.000 0.260 46 V C 1.670 177.823 176.094 0.099 0.000 1.098 46 V CA 1.579 63.935 62.300 0.094 0.000 1.121 46 V CB -0.648 31.249 31.823 0.124 0.000 0.714 46 V HN 0.562 nan 8.190 nan 0.000 0.487 47 A N 0.769 123.641 122.820 0.086 0.000 2.209 47 A HA 0.048 4.029 4.320 -0.564 0.000 0.212 47 A C 1.352 178.977 177.584 0.069 0.000 1.158 47 A CA 0.816 52.902 52.037 0.083 0.000 0.742 47 A CB -0.661 18.382 19.000 0.072 0.000 0.790 47 A HN 0.588 nan 8.150 nan 0.000 0.472 48 N N 0.206 118.947 118.700 0.068 0.000 2.527 48 N HA 0.213 4.614 4.740 -0.564 0.000 0.236 48 N C 0.333 175.887 175.510 0.074 0.000 0.999 48 N CA 0.087 53.182 53.050 0.076 0.000 0.935 48 N CB 1.009 39.548 38.487 0.087 0.000 1.132 48 N HN 0.067 nan 8.380 nan 0.000 0.511 49 S N 2.637 118.373 115.700 0.060 0.000 2.402 49 S HA -0.095 4.036 4.470 -0.564 0.000 0.229 49 S C 1.406 176.005 174.600 -0.002 0.000 1.021 49 S CA 0.458 58.663 58.200 0.007 0.000 0.974 49 S CB -0.254 62.945 63.200 -0.002 0.000 0.800 49 S HN 0.682 nan 8.310 nan 0.000 0.484 50 F N 2.579 122.499 119.950 -0.051 0.000 2.102 50 F HA -0.126 4.071 4.527 -0.549 0.000 0.298 50 F C 2.355 178.125 175.800 -0.050 0.000 1.105 50 F CA 1.194 59.164 58.000 -0.050 0.000 1.239 50 F CB -0.621 38.365 39.000 -0.024 0.000 0.991 50 F HN 0.188 nan 8.300 nan 0.000 0.474 51 A N -0.327 122.608 122.820 0.192 0.000 1.933 51 A HA -0.132 3.850 4.320 -0.564 0.000 0.218 51 A C 2.269 179.837 177.584 -0.026 0.000 1.175 51 A CA 1.905 54.002 52.037 0.101 0.000 0.628 51 A CB -1.355 17.724 19.000 0.131 0.000 0.814 51 A HN 0.291 nan 8.150 nan 0.000 0.444 52 V N -0.335 119.553 119.914 -0.043 0.000 2.358 52 V HA -0.212 3.570 4.120 -0.564 0.000 0.246 52 V C 2.742 178.731 176.094 -0.175 0.000 1.047 52 V CA 2.422 64.685 62.300 -0.062 0.000 1.035 52 V CB -1.203 30.583 31.823 -0.061 0.000 0.658 52 V HN 0.611 nan 8.190 nan 0.000 0.452 53 T N -0.009 114.331 114.554 -0.357 0.000 2.684 53 T HA -0.239 3.772 4.350 -0.564 0.000 0.267 53 T C 1.811 176.288 174.700 -0.370 0.000 1.036 53 T CA 2.078 63.832 62.100 -0.578 0.000 1.148 53 T CB -0.458 68.016 68.868 -0.657 0.000 0.863 53 T HN 0.491 nan 8.240 nan 0.000 0.436 54 N N 0.780 119.261 118.700 -0.365 0.000 2.104 54 N HA -0.059 4.342 4.740 -0.564 0.000 0.190 54 N C 1.941 177.411 175.510 -0.067 0.000 1.024 54 N CA 1.292 54.202 53.050 -0.233 0.000 0.853 54 N CB -0.283 38.071 38.487 -0.222 0.000 1.008 54 N HN 0.389 nan 8.380 nan 0.000 0.424 55 A N -0.395 122.410 122.820 -0.024 0.000 1.898 55 A HA -0.109 3.873 4.320 -0.564 0.000 0.216 55 A C 2.093 179.724 177.584 0.077 0.000 1.181 55 A CA 0.973 53.039 52.037 0.047 0.000 0.620 55 A CB -1.061 17.982 19.000 0.071 0.000 0.819 55 A HN 0.452 nan 8.150 nan 0.000 0.442 56 F N 0.251 120.158 119.950 -0.072 0.000 2.095 56 F HA -0.283 4.467 4.527 0.373 0.000 0.298 56 F C 2.562 178.374 175.800 0.020 0.000 1.104 56 F CA 1.998 59.977 58.000 -0.035 0.000 1.232 56 F CB -0.310 38.578 39.000 -0.186 0.000 0.987 56 F HN 0.309 nan 8.300 nan 0.000 0.475 57 c N -0.706 118.032 118.600 0.230 0.000 2.425 57 c HA -0.142 4.090 4.570 -0.564 0.000 0.277 57 c C 3.003 177.194 174.090 0.167 0.000 1.280 57 c CA 1.407 57.860 56.329 0.207 0.000 1.744 57 c CB -1.294 41.269 42.510 0.088 0.000 1.989 57 c HN 0.513 nan 8.230 nan 0.000 0.491 58 S N 0.256 116.002 115.700 0.077 0.000 2.359 58 S HA -0.203 3.928 4.470 -0.564 0.000 0.224 58 S C 2.009 176.598 174.600 -0.018 0.000 1.035 58 S CA 1.316 59.529 58.200 0.021 0.000 1.018 58 S CB -0.327 62.879 63.200 0.010 0.000 0.876 58 S HN 0.640 nan 8.310 nan 0.000 0.448 59 Q N 0.150 119.944 119.800 -0.010 0.000 2.050 59 Q HA -0.095 3.906 4.340 -0.564 0.000 0.202 59 Q C 1.969 177.930 176.000 -0.065 0.000 0.980 59 Q CA 1.190 56.959 55.803 -0.057 0.000 0.840 59 Q CB -0.694 27.990 28.738 -0.090 0.000 0.898 59 Q HN 0.625 nan 8.270 nan 0.000 0.424 60 F N 1.854 121.712 119.950 -0.153 0.000 2.120 60 F HA -0.234 3.922 4.527 -0.617 0.000 0.300 60 F C 2.218 177.921 175.800 -0.162 0.000 1.095 60 F CA 1.700 59.614 58.000 -0.142 0.000 1.249 60 F CB -0.167 38.835 39.000 0.004 0.000 0.995 60 F HN -0.069 nan 8.300 nan 0.000 0.480 61 S N 0.018 115.685 115.700 -0.056 0.000 2.453 61 S HA -0.054 4.078 4.470 -0.564 0.000 0.231 61 S C 1.712 176.171 174.600 -0.235 0.000 1.005 61 S CA 0.590 58.689 58.200 -0.169 0.000 0.949 61 S CB -0.304 62.893 63.200 -0.005 0.000 0.774 61 S HN 0.400 nan 8.310 nan 0.000 0.510 62 R N 0.517 120.887 120.500 -0.215 0.000 2.313 62 R HA 0.127 4.129 4.340 -0.564 0.000 0.199 62 R C 1.335 177.492 176.300 -0.239 0.000 0.958 62 R CA 0.465 56.443 56.100 -0.204 0.000 1.047 62 R CB -0.114 30.067 30.300 -0.198 0.000 0.955 62 R HN 0.421 nan 8.270 nan 0.000 0.481 63 G N 1.502 110.074 108.800 -0.379 0.000 2.160 63 G HA2 -0.271 3.351 3.960 -0.564 0.000 0.244 63 G HA3 -0.271 3.351 3.960 -0.564 0.000 0.244 63 G C 0.322 174.952 174.900 -0.449 0.000 1.022 63 G CA 0.236 45.034 45.100 -0.503 0.000 0.741 63 G HN 0.262 nan 8.290 nan 0.000 0.508 64 V N -2.698 117.043 119.914 -0.288 0.000 2.788 64 V HA 0.382 4.163 4.120 -0.564 0.000 0.307 64 V C 1.347 177.376 176.094 -0.107 0.000 1.069 64 V CA 0.315 62.557 62.300 -0.097 0.000 1.173 64 V CB 0.379 32.195 31.823 -0.013 0.000 0.925 64 V HN 0.223 nan 8.190 nan 0.000 0.492 65 Y N 2.861 123.246 120.300 0.141 0.000 2.517 65 Y HA 0.589 4.803 4.550 -0.560 0.000 0.281 65 Y C 1.233 177.415 175.900 0.471 0.000 1.125 65 Y CA 1.000 59.336 58.100 0.394 0.000 1.283 65 Y CB 0.340 39.039 38.460 0.398 0.000 1.042 65 Y HN 1.067 nan 8.280 nan 0.000 0.547 66 A N -0.378 122.721 122.820 0.465 0.000 2.608 66 A HA 0.661 4.643 4.320 -0.564 0.000 0.292 66 A C -1.687 176.038 177.584 0.236 0.000 1.066 66 A CA -0.610 51.649 52.037 0.370 0.000 0.676 66 A CB 0.736 19.984 19.000 0.414 0.000 1.277 66 A HN 0.043 nan 8.150 nan 0.000 0.413 67 I N 1.215 121.874 120.570 0.149 0.000 2.436 67 I HA 0.395 4.227 4.170 -0.564 0.000 0.289 67 I C -0.984 175.037 176.117 -0.160 0.000 1.010 67 I CA -0.380 60.939 61.300 0.030 0.000 1.098 67 I CB 1.772 39.767 38.000 -0.009 0.000 1.266 67 I HN 0.677 nan 8.210 nan 0.000 0.434 68 F N 6.039 125.852 119.950 -0.229 0.000 2.404 68 F HA 0.800 4.993 4.527 -0.558 0.000 0.345 68 F C 0.396 175.781 175.800 -0.692 0.000 1.110 68 F CA 0.147 57.890 58.000 -0.429 0.000 1.130 68 F CB 1.070 40.001 39.000 -0.116 0.000 1.129 68 F HN 0.491 nan 8.300 nan 0.000 0.500 69 G N 4.179 111.764 108.800 -2.024 0.000 2.494 69 G HA2 0.438 4.060 3.960 -0.564 0.000 0.308 69 G HA3 0.438 4.060 3.960 -0.564 0.000 0.308 69 G C -2.128 172.020 174.900 -1.252 0.000 1.263 69 G CA -0.862 43.390 45.100 -1.413 0.000 0.840 69 G HN 0.523 nan 8.290 nan 0.000 0.479 70 F N 0.099 119.818 119.950 -0.387 0.000 2.577 70 F HA 0.749 4.938 4.527 -0.564 0.000 0.318 70 F C -0.185 175.603 175.800 -0.020 0.000 1.065 70 F CA -0.706 57.122 58.000 -0.285 0.000 0.929 70 F CB 2.483 41.336 39.000 -0.246 0.000 1.237 70 F HN 0.673 nan 8.300 nan 0.000 0.468 71 Y N -0.758 119.654 120.300 0.187 0.000 2.698 71 Y HA 0.817 5.013 4.550 -0.589 0.000 0.332 71 Y C -1.247 174.740 175.900 0.146 0.000 1.119 71 Y CA -1.687 56.460 58.100 0.078 0.000 1.109 71 Y CB 0.650 39.047 38.460 -0.104 0.000 1.308 71 Y HN 0.550 nan 8.280 nan 0.000 0.499 72 D N -1.136 119.553 120.400 0.482 0.000 2.781 72 D HA 0.203 4.505 4.640 -0.564 0.000 0.295 72 D C 0.299 176.917 176.300 0.530 0.000 1.143 72 D CA -0.663 53.665 54.000 0.548 0.000 1.076 72 D CB 1.055 42.047 40.800 0.320 0.000 1.444 72 D HN 0.701 nan 8.370 nan 0.000 0.567 73 K N 0.047 120.705 120.400 0.431 0.000 2.152 73 K HA -0.118 3.863 4.320 -0.564 0.000 0.206 73 K C 1.350 178.054 176.600 0.173 0.000 1.048 73 K CA 1.069 57.531 56.287 0.291 0.000 0.933 73 K CB -0.127 32.420 32.500 0.078 0.000 0.721 73 K HN 0.210 nan 8.250 nan 0.000 0.447 74 K N 0.714 121.198 120.400 0.139 0.000 2.305 74 K HA 0.007 3.989 4.320 -0.564 0.000 0.199 74 K C 1.743 178.374 176.600 0.052 0.000 1.047 74 K CA 1.270 57.606 56.287 0.081 0.000 0.976 74 K CB 0.290 32.833 32.500 0.072 0.000 0.765 74 K HN 0.368 nan 8.250 nan 0.000 0.474 75 S N -0.486 115.251 115.700 0.061 0.000 2.540 75 S HA 0.035 4.166 4.470 -0.564 0.000 0.222 75 S C 1.692 176.223 174.600 -0.115 0.000 1.008 75 S CA -0.284 57.912 58.200 -0.006 0.000 0.939 75 S CB 0.345 63.563 63.200 0.031 0.000 0.865 75 S HN 0.040 nan 8.310 nan 0.000 0.499 76 V N 3.077 122.884 119.914 -0.178 0.000 2.392 76 V HA -0.231 3.551 4.120 -0.564 0.000 0.249 76 V C 1.764 177.611 176.094 -0.411 0.000 1.059 76 V CA 2.508 64.460 62.300 -0.580 0.000 1.051 76 V CB -1.062 30.314 31.823 -0.746 0.000 0.658 76 V HN 0.595 nan 8.190 nan 0.000 0.455 77 N N -0.802 117.773 118.700 -0.209 0.000 2.270 77 N HA -0.123 4.279 4.740 -0.564 0.000 0.181 77 N C 1.756 177.193 175.510 -0.122 0.000 1.016 77 N CA 1.672 54.638 53.050 -0.140 0.000 0.870 77 N CB -0.264 38.184 38.487 -0.066 0.000 0.979 77 N HN 0.458 nan 8.380 nan 0.000 0.431 78 T N 1.308 115.782 114.554 -0.133 0.000 2.708 78 T HA -0.069 3.942 4.350 -0.564 0.000 0.266 78 T C 1.778 176.347 174.700 -0.218 0.000 1.037 78 T CA 0.733 62.750 62.100 -0.138 0.000 1.146 78 T CB -0.110 68.624 68.868 -0.224 0.000 0.865 78 T HN 0.123 nan 8.240 nan 0.000 0.435 79 I N 1.640 122.015 120.570 -0.325 0.000 2.179 79 I HA -0.146 3.685 4.170 -0.564 0.000 0.242 79 I C 2.658 178.605 176.117 -0.284 0.000 1.088 79 I CA 1.614 62.663 61.300 -0.418 0.000 1.357 79 I CB -1.772 35.855 38.000 -0.620 0.000 1.051 79 I HN 0.279 nan 8.210 nan 0.000 0.409 80 T N 0.007 114.414 114.554 -0.246 0.000 2.708 80 T HA -0.168 3.844 4.350 -0.564 0.000 0.266 80 T C 2.167 176.836 174.700 -0.051 0.000 1.037 80 T CA 1.955 63.984 62.100 -0.119 0.000 1.146 80 T CB -0.254 68.539 68.868 -0.125 0.000 0.865 80 T HN 0.280 nan 8.240 nan 0.000 0.435 81 S N 0.008 115.668 115.700 -0.067 0.000 2.368 81 S HA -0.026 4.106 4.470 -0.564 0.000 0.224 81 S C 1.737 176.244 174.600 -0.154 0.000 1.029 81 S CA 0.780 58.934 58.200 -0.076 0.000 0.988 81 S CB -0.491 62.670 63.200 -0.065 0.000 0.838 81 S HN 0.382 nan 8.310 nan 0.000 0.462 82 F N 1.494 121.208 119.950 -0.393 0.000 2.146 82 F HA -0.056 4.108 4.527 -0.605 0.000 0.298 82 F C 2.816 178.371 175.800 -0.409 0.000 1.096 82 F CA 0.807 58.457 58.000 -0.584 0.000 1.275 82 F CB -1.000 37.301 39.000 -1.165 0.000 1.008 82 F HN 0.304 nan 8.300 nan 0.000 0.480 83 C N -0.167 119.091 119.300 -0.071 0.000 2.413 83 C HA -0.162 3.959 4.460 -0.564 0.000 0.276 83 C C 3.128 178.131 174.990 0.021 0.000 1.236 83 C CA 1.389 60.514 59.018 0.179 0.000 1.735 83 C CB -1.711 26.208 27.740 0.299 0.000 2.031 83 C HN 0.647 nan 8.230 nan 0.000 0.474 84 G N -0.376 108.456 108.800 0.052 0.000 2.408 84 G HA2 -0.158 3.463 3.960 -0.564 0.000 0.217 84 G HA3 -0.158 3.463 3.960 -0.564 0.000 0.217 84 G C 1.674 176.592 174.900 0.030 0.000 1.150 84 G CA 1.590 46.749 45.100 0.099 0.000 0.776 84 G HN 0.522 nan 8.290 nan 0.000 0.542 85 T N 1.142 115.642 114.554 -0.089 0.000 2.770 85 T HA 0.032 4.044 4.350 -0.564 0.000 0.263 85 T C 2.225 176.813 174.700 -0.187 0.000 1.039 85 T CA 0.715 62.718 62.100 -0.162 0.000 1.142 85 T CB -0.139 68.526 68.868 -0.339 0.000 0.868 85 T HN 0.143 nan 8.240 nan 0.000 0.435 86 L N -0.342 120.783 121.223 -0.163 0.000 2.567 86 L HA 0.264 4.266 4.340 -0.564 0.000 0.225 86 L C 0.239 177.134 176.870 0.041 0.000 1.119 86 L CA 0.258 55.045 54.840 -0.089 0.000 0.871 86 L CB -0.546 41.497 42.059 -0.027 0.000 1.036 86 L HN 0.510 nan 8.230 nan 0.000 0.459 87 H N -1.591 117.228 119.070 -0.419 0.000 2.839 87 H HA -0.120 4.088 4.556 -0.579 0.000 0.298 87 H C -0.281 174.887 175.328 -0.267 0.000 1.224 87 H CA -0.404 55.028 56.048 -1.027 0.000 1.144 87 H CB -1.604 27.895 29.762 -0.438 0.000 1.372 87 H HN 0.096 nan 8.280 nan 0.000 0.408 88 V N 1.448 121.453 119.914 0.153 0.000 2.394 88 V HA 0.185 3.966 4.120 -0.564 0.000 0.282 88 V C 0.619 177.002 176.094 0.482 0.000 1.031 88 V CA -0.240 62.331 62.300 0.451 0.000 0.881 88 V CB 1.887 33.991 31.823 0.470 0.000 0.982 88 V HN 0.254 nan 8.190 nan 0.000 0.451 89 S N 4.824 120.829 115.700 0.508 0.000 2.545 89 S HA 0.519 4.650 4.470 -0.564 0.000 0.275 89 S C -0.641 174.196 174.600 0.395 0.000 1.299 89 S CA -0.168 58.311 58.200 0.466 0.000 1.048 89 S CB 0.441 63.828 63.200 0.312 0.000 0.938 89 S HN 0.547 nan 8.310 nan 0.000 0.496 90 F N 3.766 123.838 119.950 0.202 0.000 2.427 90 F HA 0.578 4.624 4.527 -0.801 0.000 0.348 90 F C -1.109 174.700 175.800 0.016 0.000 1.125 90 F CA -1.009 57.059 58.000 0.113 0.000 0.989 90 F CB 0.456 39.558 39.000 0.171 0.000 1.165 90 F HN 0.336 nan 8.300 nan 0.000 0.442 91 I N 4.925 125.317 120.570 -0.297 0.000 2.336 91 I HA 0.494 4.325 4.170 -0.564 0.000 0.292 91 I C 0.044 175.817 176.117 -0.573 0.000 0.991 91 I CA -0.192 60.965 61.300 -0.238 0.000 1.227 91 I CB 1.789 39.772 38.000 -0.029 0.000 1.366 91 I HN 0.549 nan 8.210 nan 0.000 0.466 92 T N 6.332 120.624 114.554 -0.437 0.000 2.923 92 T HA 0.530 4.541 4.350 -0.564 0.000 0.311 92 T C -2.485 171.934 174.700 -0.468 0.000 1.183 92 T CA -1.496 60.170 62.100 -0.723 0.000 1.020 92 T CB 2.126 70.658 68.868 -0.560 0.000 1.165 92 T HN 0.376 nan 8.240 nan 0.000 0.482 93 P HA 0.276 nan 4.420 nan 0.000 0.262 93 P C 0.227 177.380 177.300 -0.244 0.000 1.304 93 P CA -0.187 62.738 63.100 -0.291 0.000 0.859 93 P CB 0.203 31.776 31.700 -0.212 0.000 1.310 94 S N 0.975 116.397 115.700 -0.463 0.000 2.617 94 S HA 0.313 4.445 4.470 -0.564 0.000 0.259 94 S C 0.421 174.912 174.600 -0.181 0.000 1.301 94 S CA -0.544 57.431 58.200 -0.375 0.000 0.984 94 S CB -0.247 62.367 63.200 -0.977 0.000 0.954 94 S HN 0.218 nan 8.310 nan 0.000 0.572 95 F N 1.404 121.387 119.950 0.056 0.000 2.607 95 F HA 0.386 4.583 4.527 -0.549 0.000 0.374 95 F C -2.249 173.665 175.800 0.191 0.000 1.104 95 F CA -2.110 55.978 58.000 0.148 0.000 1.296 95 F CB -0.844 38.264 39.000 0.179 0.000 1.085 95 F HN 0.188 nan 8.300 nan 0.000 0.584 96 P HA 0.255 nan 4.420 nan 0.000 0.276 96 P C -0.736 176.697 177.300 0.221 0.000 1.252 96 P CA -0.360 62.824 63.100 0.140 0.000 0.802 96 P CB 1.571 33.356 31.700 0.141 0.000 1.035 97 T N -2.933 111.703 114.554 0.136 0.000 2.924 97 T HA 0.381 4.393 4.350 -0.564 0.000 0.291 97 T C 0.257 175.119 174.700 0.271 0.000 1.045 97 T CA -0.555 61.662 62.100 0.194 0.000 1.015 97 T CB 1.254 70.169 68.868 0.078 0.000 1.103 97 T HN 0.111 nan 8.240 nan 0.000 0.496 98 D N 0.739 121.262 120.400 0.205 0.000 2.346 98 D HA 0.216 4.517 4.640 -0.564 0.000 0.206 98 D C 1.451 177.820 176.300 0.116 0.000 1.001 98 D CA 0.349 54.441 54.000 0.153 0.000 0.871 98 D CB -0.258 40.604 40.800 0.104 0.000 0.943 98 D HN 0.808 nan 8.370 nan 0.000 0.518 99 G N -0.067 108.824 108.800 0.152 0.000 2.631 99 G HA2 0.126 3.747 3.960 -0.564 0.000 0.271 99 G HA3 0.126 3.747 3.960 -0.564 0.000 0.271 99 G C -0.006 174.897 174.900 0.005 0.000 1.302 99 G CA -0.212 44.944 45.100 0.093 0.000 1.002 99 G HN -0.028 nan 8.290 nan 0.000 0.519 100 T N 0.781 115.321 114.554 -0.024 0.000 2.738 100 T HA 0.351 4.362 4.350 -0.564 0.000 0.294 100 T C -0.425 174.250 174.700 -0.042 0.000 0.914 100 T CA 0.195 62.234 62.100 -0.101 0.000 1.052 100 T CB -0.170 68.668 68.868 -0.050 0.000 0.897 100 T HN 0.680 nan 8.240 nan 0.000 0.522 101 H N 1.075 120.149 119.070 0.007 0.000 2.448 101 H HA 0.483 4.700 4.556 -0.565 0.000 0.237 101 H C -3.144 172.200 175.328 0.027 0.000 1.391 101 H CA -2.871 53.187 56.048 0.017 0.000 1.477 101 H CB -0.101 29.663 29.762 0.003 0.000 1.520 101 H HN 0.251 nan 8.280 nan 0.000 0.502 102 P HA -0.038 nan 4.420 nan 0.000 0.267 102 P C -0.115 177.318 177.300 0.223 0.000 1.200 102 P CA 0.119 63.226 63.100 0.010 0.000 0.772 102 P CB 0.221 31.954 31.700 0.056 0.000 0.855 103 F N -1.569 118.415 119.950 0.056 0.000 2.840 103 F HA -0.189 4.000 4.527 -0.564 0.000 0.310 103 F C -0.054 175.842 175.800 0.160 0.000 0.688 103 F CA 0.344 58.403 58.000 0.099 0.000 1.286 103 F CB -2.012 37.068 39.000 0.133 0.000 1.612 103 F HN 0.018 nan 8.300 nan 0.000 0.335 104 V N 1.820 121.899 119.914 0.274 0.000 2.444 104 V HA 0.557 4.338 4.120 -0.564 0.000 0.294 104 V C 0.093 176.274 176.094 0.145 0.000 1.022 104 V CA -0.743 61.708 62.300 0.252 0.000 0.850 104 V CB 1.796 33.712 31.823 0.155 0.000 0.992 104 V HN 0.034 nan 8.190 nan 0.000 0.426 105 I N 4.371 124.958 120.570 0.029 0.000 2.328 105 I HA 0.403 4.235 4.170 -0.564 0.000 0.287 105 I C 0.213 176.270 176.117 -0.099 0.000 1.012 105 I CA -0.071 61.120 61.300 -0.183 0.000 1.195 105 I CB 1.466 39.229 38.000 -0.395 0.000 1.350 105 I HN 0.587 nan 8.210 nan 0.000 0.464 106 Q N 5.788 125.594 119.800 0.010 0.000 2.430 106 Q HA 0.336 4.338 4.340 -0.564 0.000 0.245 106 Q C 0.743 176.862 176.000 0.197 0.000 1.021 106 Q CA -0.441 55.409 55.803 0.078 0.000 0.867 106 Q CB 1.358 30.156 28.738 0.100 0.000 1.210 106 Q HN 0.555 nan 8.270 nan 0.000 0.487 107 M N 0.573 120.252 119.600 0.132 0.000 2.296 107 M HA -0.060 4.081 4.480 -0.564 0.000 0.265 107 M C 0.758 177.120 176.300 0.104 0.000 1.064 107 M CA 1.173 56.590 55.300 0.195 0.000 1.109 107 M CB -0.413 32.261 32.600 0.124 0.000 1.396 107 M HN 0.434 nan 8.290 nan 0.000 0.430 108 R N 1.869 122.407 120.500 0.062 0.000 2.234 108 R HA 0.225 4.227 4.340 -0.564 0.000 0.324 108 R C -2.421 173.845 176.300 -0.058 0.000 1.054 108 R CA -1.605 54.517 56.100 0.037 0.000 0.912 108 R CB 0.717 31.077 30.300 0.101 0.000 1.030 108 R HN -0.051 nan 8.270 nan 0.000 0.455 109 P HA -0.031 nan 4.420 nan 0.000 0.269 109 P C -0.968 176.145 177.300 -0.311 0.000 1.209 109 P CA -0.180 62.601 63.100 -0.531 0.000 0.776 109 P CB 0.557 31.591 31.700 -1.110 0.000 0.876 110 D N 1.416 121.698 120.400 -0.197 0.000 2.425 110 D HA -0.004 4.298 4.640 -0.564 0.000 0.247 110 D C 0.533 176.751 176.300 -0.137 0.000 1.147 110 D CA 0.080 54.045 54.000 -0.058 0.000 0.879 110 D CB 0.462 41.302 40.800 0.067 0.000 1.179 110 D HN 0.087 nan 8.370 nan 0.000 0.456 111 L N 4.097 125.197 121.223 -0.204 0.000 2.554 111 L HA 0.203 4.204 4.340 -0.564 0.000 0.225 111 L C 1.783 178.381 176.870 -0.453 0.000 1.104 111 L CA 0.827 55.431 54.840 -0.392 0.000 0.866 111 L CB -0.187 41.616 42.059 -0.426 0.000 1.047 111 L HN 0.379 nan 8.230 nan 0.000 0.468 112 K N -0.263 119.973 120.400 -0.272 0.000 2.032 112 K HA -0.115 3.866 4.320 -0.564 0.000 0.209 112 K C 1.951 178.366 176.600 -0.309 0.000 1.048 112 K CA 1.446 57.597 56.287 -0.227 0.000 0.927 112 K CB -0.653 31.785 32.500 -0.102 0.000 0.712 112 K HN 0.505 nan 8.250 nan 0.000 0.441 113 G N 1.107 109.675 108.800 -0.387 0.000 2.418 113 G HA2 -0.262 3.360 3.960 -0.564 0.000 0.217 113 G HA3 -0.262 3.360 3.960 -0.564 0.000 0.217 113 G C 1.631 175.936 174.900 -0.992 0.000 1.158 113 G CA 0.979 45.800 45.100 -0.465 0.000 0.771 113 G HN 0.371 nan 8.290 nan 0.000 0.545 114 A N 0.249 122.110 122.820 -1.598 0.000 1.930 114 A HA 0.127 4.109 4.320 -0.564 0.000 0.217 114 A C 2.331 179.574 177.584 -0.567 0.000 1.175 114 A CA 1.597 52.764 52.037 -1.449 0.000 0.627 114 A CB -0.366 18.053 19.000 -0.968 0.000 0.815 114 A HN 0.436 nan 8.150 nan 0.000 0.443 115 L N -0.109 120.796 121.223 -0.530 0.000 2.017 115 L HA -0.089 3.912 4.340 -0.564 0.000 0.208 115 L C 2.272 179.062 176.870 -0.134 0.000 1.073 115 L CA 1.709 56.412 54.840 -0.228 0.000 0.745 115 L CB -0.543 41.366 42.059 -0.250 0.000 0.894 115 L HN 0.392 nan 8.230 nan 0.000 0.432 116 L N -1.042 120.113 121.223 -0.114 0.000 2.042 116 L HA -0.224 3.777 4.340 -0.564 0.000 0.210 116 L C 2.496 179.406 176.870 0.066 0.000 1.076 116 L CA 1.492 56.365 54.840 0.054 0.000 0.749 116 L CB -0.797 41.319 42.059 0.094 0.000 0.893 116 L HN 0.247 nan 8.230 nan 0.000 0.432 117 S N -0.130 115.573 115.700 0.005 0.000 2.399 117 S HA -0.155 3.977 4.470 -0.564 0.000 0.231 117 S C 1.813 176.401 174.600 -0.021 0.000 1.022 117 S CA 1.107 59.352 58.200 0.076 0.000 0.983 117 S CB -0.241 63.103 63.200 0.239 0.000 0.803 117 S HN 0.229 nan 8.310 nan 0.000 0.480 118 L N 1.769 122.918 121.223 -0.124 0.000 2.072 118 L HA 0.122 4.124 4.340 -0.564 0.000 0.205 118 L C 1.825 178.450 176.870 -0.408 0.000 1.079 118 L CA 1.395 56.063 54.840 -0.286 0.000 0.752 118 L CB -0.573 41.335 42.059 -0.252 0.000 0.906 118 L HN 0.262 nan 8.230 nan 0.000 0.436 119 I N -0.438 119.887 120.570 -0.408 0.000 2.208 119 I HA -0.327 3.505 4.170 -0.564 0.000 0.245 119 I C 2.282 178.187 176.117 -0.354 0.000 1.097 119 I CA 1.581 62.497 61.300 -0.641 0.000 1.363 119 I CB -0.331 37.227 38.000 -0.737 0.000 1.051 119 I HN 0.340 nan 8.210 nan 0.000 0.413 120 E N -0.265 119.893 120.200 -0.070 0.000 2.106 120 E HA -0.253 3.759 4.350 -0.564 0.000 0.192 120 E C 2.032 178.643 176.600 0.018 0.000 0.984 120 E CA 1.154 57.611 56.400 0.096 0.000 0.806 120 E CB -0.216 29.605 29.700 0.201 0.000 0.750 120 E HN 0.526 nan 8.360 nan 0.000 0.458 121 Y N -0.116 120.064 120.300 -0.201 0.000 2.224 121 Y HA -0.253 3.959 4.550 -0.563 0.000 0.289 121 Y C 1.336 177.100 175.900 -0.226 0.000 1.146 121 Y CA 1.387 59.333 58.100 -0.257 0.000 1.182 121 Y CB -0.057 38.153 38.460 -0.418 0.000 0.983 121 Y HN 0.033 nan 8.280 nan 0.000 0.524 122 Y N 1.176 121.322 120.300 -0.256 0.000 2.529 122 Y HA 0.048 4.259 4.550 -0.564 0.000 0.290 122 Y C 0.788 176.638 175.900 -0.084 0.000 1.177 122 Y CA 0.339 58.266 58.100 -0.288 0.000 1.305 122 Y CB -0.823 37.325 38.460 -0.519 0.000 1.047 122 Y HN 0.288 nan 8.280 nan 0.000 0.522 123 Q N -2.243 117.586 119.800 0.048 0.000 2.481 123 Q HA -0.256 3.746 4.340 -0.564 0.000 0.272 123 Q C -1.106 175.041 176.000 0.245 0.000 1.157 123 Q CA 0.279 56.156 55.803 0.125 0.000 0.935 123 Q CB -1.780 27.009 28.738 0.085 0.000 1.338 123 Q HN 0.375 nan 8.270 nan 0.000 0.494 124 W N 1.512 122.747 121.300 -0.108 0.000 2.216 124 W HA 0.130 4.452 4.660 -0.564 0.000 0.326 124 W C 1.076 177.476 176.519 -0.198 0.000 1.319 124 W CA 0.285 57.522 57.345 -0.179 0.000 1.213 124 W CB 0.240 29.465 29.460 -0.393 0.000 1.171 124 W HN 0.298 nan 8.180 nan 0.000 0.557 125 D N 0.062 120.540 120.400 0.130 0.000 2.520 125 D HA 0.078 4.379 4.640 -0.564 0.000 0.223 125 D C -0.176 176.196 176.300 0.121 0.000 1.186 125 D CA -0.189 53.893 54.000 0.137 0.000 0.821 125 D CB 0.188 41.133 40.800 0.242 0.000 1.072 125 D HN 0.260 nan 8.370 nan 0.000 0.518 126 K N 0.518 120.968 120.400 0.083 0.000 2.601 126 K HA 0.497 4.479 4.320 -0.564 0.000 0.249 126 K C -1.811 174.772 176.600 -0.029 0.000 0.966 126 K CA -0.756 55.509 56.287 -0.037 0.000 0.827 126 K CB 1.288 33.747 32.500 -0.068 0.000 1.178 126 K HN 0.027 nan 8.250 nan 0.000 0.437 127 F N 0.473 120.331 119.950 -0.152 0.000 2.773 127 F HA 0.711 4.899 4.527 -0.565 0.000 0.314 127 F C -1.763 174.027 175.800 -0.018 0.000 1.160 127 F CA -1.271 56.615 58.000 -0.190 0.000 0.920 127 F CB 0.755 39.636 39.000 -0.199 0.000 1.323 127 F HN 0.352 nan 8.300 nan 0.000 0.457 128 A N 1.048 124.004 122.820 0.228 0.000 2.312 128 A HA 0.679 4.660 4.320 -0.564 0.000 0.326 128 A C -2.215 175.658 177.584 0.482 0.000 1.172 128 A CA -0.639 51.538 52.037 0.233 0.000 0.821 128 A CB 0.791 19.894 19.000 0.172 0.000 1.166 128 A HN 1.035 nan 8.150 nan 0.000 0.493 129 Y N 3.084 123.558 120.300 0.289 0.000 2.464 129 Y HA 0.561 4.772 4.550 -0.565 0.000 0.326 129 Y C -1.230 174.882 175.900 0.354 0.000 0.969 129 Y CA -0.882 57.427 58.100 0.348 0.000 1.270 129 Y CB 0.853 39.502 38.460 0.316 0.000 1.103 129 Y HN 0.516 nan 8.280 nan 0.000 0.491 130 L N 8.717 129.944 121.223 0.007 0.000 2.265 130 L HA 0.431 4.433 4.340 -0.564 0.000 0.289 130 L C -0.989 175.779 176.870 -0.171 0.000 1.033 130 L CA -0.953 53.870 54.840 -0.028 0.000 0.814 130 L CB 0.344 42.429 42.059 0.044 0.000 1.203 130 L HN 0.686 nan 8.230 nan 0.000 0.423 131 Y N 1.063 121.170 120.300 -0.321 0.000 2.609 131 Y HA 0.785 4.996 4.550 -0.565 0.000 0.342 131 Y C -1.170 174.656 175.900 -0.123 0.000 1.058 131 Y CA -1.414 56.490 58.100 -0.327 0.000 1.055 131 Y CB 1.456 39.583 38.460 -0.554 0.000 1.292 131 Y HN 0.564 nan 8.280 nan 0.000 0.476 132 D N -0.925 119.450 120.400 -0.042 0.000 2.533 132 D HA 0.382 4.683 4.640 -0.564 0.000 0.247 132 D C -0.169 176.216 176.300 0.142 0.000 1.056 132 D CA -0.635 53.327 54.000 -0.064 0.000 1.054 132 D CB 1.460 42.219 40.800 -0.068 0.000 1.400 132 D HN 0.569 nan 8.370 nan 0.000 0.533 133 S N -1.316 114.435 115.700 0.084 0.000 2.634 133 S HA 0.054 4.186 4.470 -0.564 0.000 0.221 133 S C 0.219 174.783 174.600 -0.061 0.000 0.952 133 S CA -0.305 57.939 58.200 0.073 0.000 0.930 133 S CB -0.345 62.899 63.200 0.074 0.000 0.780 133 S HN 0.352 nan 8.310 nan 0.000 0.498 134 D N 2.224 122.592 120.400 -0.054 0.000 2.264 134 D HA 0.014 4.316 4.640 -0.564 0.000 0.208 134 D C 1.001 177.122 176.300 -0.298 0.000 0.966 134 D CA 0.855 54.798 54.000 -0.094 0.000 0.864 134 D CB 0.000 40.800 40.800 -0.001 0.000 0.933 134 D HN 0.322 nan 8.370 nan 0.000 0.499 135 R N -0.289 119.994 120.500 -0.362 0.000 2.748 135 R HA 0.520 4.522 4.340 -0.564 0.000 0.395 135 R C 0.277 176.123 176.300 -0.756 0.000 1.128 135 R CA -0.010 55.692 56.100 -0.663 0.000 1.042 135 R CB 0.990 31.243 30.300 -0.077 0.000 1.392 135 R HN 0.079 nan 8.270 nan 0.000 0.582 136 G N -0.258 108.085 108.800 -0.761 0.000 2.712 136 G HA2 -0.217 3.405 3.960 -0.564 0.000 0.683 136 G HA3 -0.217 3.405 3.960 -0.564 0.000 0.683 136 G C -0.135 174.724 174.900 -0.069 0.000 1.320 136 G CA -0.756 44.163 45.100 -0.301 0.000 0.847 136 G HN 0.214 nan 8.290 nan 0.000 0.553 137 L N 1.006 122.232 121.223 0.005 0.000 2.857 137 L HA 0.172 4.174 4.340 -0.564 0.000 0.249 137 L C 2.611 179.484 176.870 0.005 0.000 1.172 137 L CA 0.792 55.642 54.840 0.017 0.000 0.980 137 L CB 0.304 42.383 42.059 0.033 0.000 1.299 137 L HN 0.794 nan 8.230 nan 0.000 0.535 138 S N -1.589 114.129 115.700 0.030 0.000 2.399 138 S HA -0.166 3.966 4.470 -0.564 0.000 0.231 138 S C 1.811 176.405 174.600 -0.011 0.000 1.022 138 S CA 1.678 59.894 58.200 0.026 0.000 0.983 138 S CB -0.465 62.774 63.200 0.064 0.000 0.803 138 S HN 0.333 nan 8.310 nan 0.000 0.480 139 T N 2.806 117.355 114.554 -0.008 0.000 2.812 139 T HA 0.087 4.099 4.350 -0.564 0.000 0.264 139 T C 1.679 176.271 174.700 -0.181 0.000 1.042 139 T CA 1.145 63.215 62.100 -0.051 0.000 1.140 139 T CB -0.587 68.301 68.868 0.033 0.000 0.870 139 T HN 0.324 nan 8.240 nan 0.000 0.445 140 L N 1.482 122.607 121.223 -0.163 0.000 1.990 140 L HA -0.185 3.817 4.340 -0.564 0.000 0.213 140 L C 2.405 179.149 176.870 -0.209 0.000 1.072 140 L CA 1.880 56.541 54.840 -0.299 0.000 0.755 140 L CB -0.750 41.130 42.059 -0.299 0.000 0.889 140 L HN 0.256 nan 8.230 nan 0.000 0.432 141 Q N -0.702 119.030 119.800 -0.113 0.000 2.124 141 Q HA -0.169 3.833 4.340 -0.564 0.000 0.202 141 Q C 2.257 178.217 176.000 -0.067 0.000 0.977 141 Q CA 1.599 57.361 55.803 -0.069 0.000 0.850 141 Q CB -0.395 28.324 28.738 -0.032 0.000 0.901 141 Q HN 0.733 nan 8.270 nan 0.000 0.429 142 A N 0.278 123.054 122.820 -0.073 0.000 1.898 142 A HA -0.118 3.864 4.320 -0.564 0.000 0.216 142 A C 2.320 179.880 177.584 -0.041 0.000 1.181 142 A CA 1.156 53.162 52.037 -0.052 0.000 0.620 142 A CB -0.588 18.385 19.000 -0.046 0.000 0.819 142 A HN 0.206 nan 8.150 nan 0.000 0.442 143 V N 0.190 120.051 119.914 -0.087 0.000 2.343 143 V HA -0.246 3.535 4.120 -0.564 0.000 0.247 143 V C 2.560 178.688 176.094 0.057 0.000 1.051 143 V CA 1.925 64.232 62.300 0.012 0.000 1.036 143 V CB -0.727 30.963 31.823 -0.222 0.000 0.654 143 V HN 0.568 nan 8.190 nan 0.000 0.451 144 L N -0.365 120.837 121.223 -0.035 0.000 2.046 144 L HA -0.169 3.832 4.340 -0.564 0.000 0.208 144 L C 2.391 179.243 176.870 -0.030 0.000 1.077 144 L CA 1.501 56.330 54.840 -0.018 0.000 0.747 144 L CB -0.786 41.253 42.059 -0.034 0.000 0.896 144 L HN 0.327 nan 8.230 nan 0.000 0.432 145 D N -0.248 120.124 120.400 -0.046 0.000 2.104 145 D HA -0.157 4.144 4.640 -0.564 0.000 0.194 145 D C 2.406 178.632 176.300 -0.123 0.000 0.994 145 D CA 1.495 55.454 54.000 -0.067 0.000 0.830 145 D CB -0.119 40.648 40.800 -0.056 0.000 0.959 145 D HN 0.111 nan 8.370 nan 0.000 0.452 146 S N 0.214 115.823 115.700 -0.151 0.000 2.402 146 S HA -0.076 4.055 4.470 -0.564 0.000 0.229 146 S C 2.039 176.269 174.600 -0.616 0.000 1.021 146 S CA 0.872 58.844 58.200 -0.379 0.000 0.974 146 S CB -0.134 62.842 63.200 -0.373 0.000 0.800 146 S HN 0.357 nan 8.310 nan 0.000 0.484 147 A N 1.751 124.431 122.820 -0.234 0.000 1.883 147 A HA 0.001 3.982 4.320 -0.564 0.000 0.217 147 A C 2.360 179.847 177.584 -0.161 0.000 1.186 147 A CA 1.845 53.847 52.037 -0.058 0.000 0.624 147 A CB -1.157 17.931 19.000 0.146 0.000 0.822 147 A HN 0.531 nan 8.150 nan 0.000 0.444 148 A N -0.684 122.061 122.820 -0.126 0.000 1.969 148 A HA -0.088 3.894 4.320 -0.564 0.000 0.218 148 A C 1.955 179.455 177.584 -0.141 0.000 1.169 148 A CA 2.059 54.036 52.037 -0.100 0.000 0.635 148 A CB -0.400 18.559 19.000 -0.068 0.000 0.810 148 A HN 0.601 nan 8.150 nan 0.000 0.445 149 E N 0.361 120.434 120.200 -0.213 0.000 2.046 149 E HA -0.084 3.928 4.350 -0.564 0.000 0.190 149 E C 1.558 178.011 176.600 -0.245 0.000 0.982 149 E CA 1.531 57.805 56.400 -0.210 0.000 0.800 149 E CB -0.111 29.452 29.700 -0.228 0.000 0.756 149 E HN 0.544 nan 8.360 nan 0.000 0.449 150 K N 0.116 120.256 120.400 -0.433 0.000 2.387 150 K HA 0.161 4.143 4.320 -0.564 0.000 0.198 150 K C -0.495 175.974 176.600 -0.219 0.000 1.022 150 K CA 0.054 56.093 56.287 -0.412 0.000 1.128 150 K CB 0.384 32.430 32.500 -0.757 0.000 0.853 150 K HN -0.006 nan 8.250 nan 0.000 0.523 151 K N 0.537 120.850 120.400 -0.146 0.000 3.162 151 K HA -0.148 3.834 4.320 -0.564 0.000 0.268 151 K C -1.038 175.684 176.600 0.203 0.000 1.062 151 K CA 0.307 56.606 56.287 0.019 0.000 0.769 151 K CB -1.065 31.459 32.500 0.041 0.000 1.274 151 K HN 0.165 nan 8.250 nan 0.000 0.478 152 W N 1.498 122.820 121.300 0.036 0.000 2.316 152 W HA 0.263 4.584 4.660 -0.565 0.000 0.321 152 W C 0.759 177.239 176.519 -0.064 0.000 1.203 152 W CA -0.533 56.831 57.345 0.032 0.000 1.214 152 W CB 0.443 29.957 29.460 0.090 0.000 1.169 152 W HN 0.102 nan 8.180 nan 0.000 0.561 153 Q N 1.918 121.782 119.800 0.107 0.000 2.398 153 Q HA 0.390 4.392 4.340 -0.564 0.000 0.251 153 Q C -0.737 175.136 176.000 -0.212 0.000 0.999 153 Q CA -0.460 55.325 55.803 -0.030 0.000 0.874 153 Q CB 1.580 30.303 28.738 -0.025 0.000 1.215 153 Q HN 0.094 nan 8.270 nan 0.000 0.470 154 V N 2.339 122.118 119.914 -0.224 0.000 2.459 154 V HA 0.312 4.094 4.120 -0.564 0.000 0.295 154 V C 0.094 176.104 176.094 -0.141 0.000 1.029 154 V CA -0.591 61.481 62.300 -0.380 0.000 0.874 154 V CB 1.975 33.593 31.823 -0.341 0.000 0.985 154 V HN 0.646 nan 8.190 nan 0.000 0.438 155 T N 4.766 119.263 114.554 -0.095 0.000 2.781 155 T HA 0.556 4.567 4.350 -0.564 0.000 0.305 155 T C 0.147 174.923 174.700 0.126 0.000 1.001 155 T CA -0.124 61.988 62.100 0.021 0.000 0.950 155 T CB 0.838 69.719 68.868 0.022 0.000 0.955 155 T HN 0.856 nan 8.240 nan 0.000 0.471 156 A N 5.218 128.143 122.820 0.175 0.000 2.273 156 A HA 0.722 4.704 4.320 -0.564 0.000 0.320 156 A C -0.215 177.586 177.584 0.362 0.000 1.358 156 A CA -0.615 51.626 52.037 0.340 0.000 0.910 156 A CB 0.021 19.208 19.000 0.311 0.000 1.159 156 A HN 0.863 nan 8.150 nan 0.000 0.526 157 I N 2.373 123.137 120.570 0.323 0.000 2.436 157 I HA 0.214 4.045 4.170 -0.564 0.000 0.289 157 I C -0.277 175.716 176.117 -0.207 0.000 1.010 157 I CA -0.889 60.478 61.300 0.111 0.000 1.098 157 I CB 2.038 40.067 38.000 0.049 0.000 1.266 157 I HN 0.616 nan 8.210 nan 0.000 0.434 158 N N 5.750 124.224 118.700 -0.377 0.000 2.402 158 N HA 0.077 4.479 4.740 -0.564 0.000 0.252 158 N C 0.599 175.870 175.510 -0.399 0.000 1.118 158 N CA -0.238 52.344 53.050 -0.780 0.000 0.945 158 N CB 1.255 39.481 38.487 -0.434 0.000 1.147 158 N HN 0.518 nan 8.380 nan 0.000 0.495 159 V N 1.753 121.434 119.914 -0.388 0.000 3.623 159 V HA 0.316 4.097 4.120 -0.564 0.000 0.271 159 V C 1.691 177.693 176.094 -0.154 0.000 1.248 159 V CA 0.951 63.133 62.300 -0.196 0.000 1.156 159 V CB -0.340 31.401 31.823 -0.136 0.000 0.870 159 V HN 0.484 nan 8.190 nan 0.000 0.453 160 G N 1.016 109.702 108.800 -0.190 0.000 2.534 160 G HA2 -0.121 3.501 3.960 -0.564 0.000 0.217 160 G HA3 -0.121 3.501 3.960 -0.564 0.000 0.217 160 G C 1.073 175.930 174.900 -0.071 0.000 1.128 160 G CA 0.596 45.629 45.100 -0.112 0.000 0.784 160 G HN 0.567 nan 8.290 nan 0.000 0.542 161 N N 0.086 118.740 118.700 -0.075 0.000 2.203 161 N HA 0.197 4.599 4.740 -0.564 0.000 0.207 161 N C 0.206 175.693 175.510 -0.038 0.000 1.130 161 N CA -0.213 52.809 53.050 -0.045 0.000 0.861 161 N CB 0.806 39.271 38.487 -0.038 0.000 1.005 161 N HN 0.250 nan 8.380 nan 0.000 0.507 162 I N 1.411 121.955 120.570 -0.044 0.000 2.533 162 I HA -0.038 3.793 4.170 -0.564 0.000 0.284 162 I C 1.239 177.342 176.117 -0.024 0.000 1.109 162 I CA -0.027 61.253 61.300 -0.034 0.000 1.412 162 I CB 0.342 38.320 38.000 -0.037 0.000 1.396 162 I HN 0.101 nan 8.210 nan 0.000 0.543 185 R N 1.168 121.322 120.500 -0.577 0.000 2.255 185 R HA 0.581 4.583 4.340 -0.564 0.000 0.326 185 R C -0.664 175.379 176.300 -0.428 0.000 0.986 185 R CA -0.578 55.007 56.100 -0.859 0.000 0.847 185 R CB 2.210 31.427 30.300 -1.806 0.000 1.111 185 R HN -0.110 nan 8.270 nan 0.000 0.452 186 V N 5.527 125.388 119.914 -0.089 0.000 2.623 186 V HA 0.389 4.171 4.120 -0.564 0.000 0.304 186 V C -0.230 176.121 176.094 0.428 0.000 1.054 186 V CA -0.723 61.716 62.300 0.232 0.000 0.882 186 V CB 2.131 34.122 31.823 0.280 0.000 1.002 186 V HN 0.657 nan 8.190 nan 0.000 0.424 187 I N 5.513 126.366 120.570 0.472 0.000 2.331 187 I HA 0.440 4.271 4.170 -0.564 0.000 0.292 187 I C -0.624 175.690 176.117 0.328 0.000 0.998 187 I CA -0.432 61.129 61.300 0.434 0.000 1.267 187 I CB 1.390 39.706 38.000 0.527 0.000 1.386 187 I HN 0.355 nan 8.210 nan 0.000 0.476 188 L N 6.059 127.457 121.223 0.292 0.000 2.294 188 L HA 0.375 4.377 4.340 -0.564 0.000 0.283 188 L C -0.532 176.433 176.870 0.159 0.000 1.015 188 L CA -0.262 54.694 54.840 0.193 0.000 0.831 188 L CB 1.173 43.360 42.059 0.213 0.000 1.217 188 L HN 0.526 nan 8.230 nan 0.000 0.420 189 D N 3.805 124.239 120.400 0.055 0.000 2.502 189 D HA 0.393 4.695 4.640 -0.564 0.000 0.301 189 D C -0.817 175.520 176.300 0.062 0.000 1.202 189 D CA -0.174 53.880 54.000 0.089 0.000 0.878 189 D CB 0.640 41.507 40.800 0.111 0.000 1.062 189 D HN 0.581 nan 8.370 nan 0.000 0.499 190 C N -0.152 119.192 119.300 0.073 0.000 3.332 190 C HA 0.628 4.749 4.460 -0.564 0.000 0.329 190 C C 0.096 175.125 174.990 0.065 0.000 1.434 190 C CA -0.996 58.050 59.018 0.046 0.000 1.314 190 C CB 1.349 29.092 27.740 0.004 0.000 1.664 190 C HN 0.213 nan 8.230 nan 0.000 0.457 191 E N 0.664 120.892 120.200 0.047 0.000 2.437 191 E HA 0.053 4.064 4.350 -0.564 0.000 0.263 191 E C 1.203 177.837 176.600 0.057 0.000 1.030 191 E CA 0.243 56.677 56.400 0.056 0.000 0.934 191 E CB 0.571 30.294 29.700 0.037 0.000 0.943 191 E HN 0.617 nan 8.360 nan 0.000 0.444 192 R N 1.704 122.245 120.500 0.069 0.000 2.105 192 R HA -0.168 3.833 4.340 -0.564 0.000 0.239 192 R C 1.289 177.606 176.300 0.028 0.000 1.135 192 R CA 1.262 57.400 56.100 0.063 0.000 0.967 192 R CB -0.044 30.300 30.300 0.074 0.000 0.861 192 R HN 0.442 nan 8.270 nan 0.000 0.442 193 D N 0.870 121.282 120.400 0.020 0.000 2.149 193 D HA -0.134 4.168 4.640 -0.564 0.000 0.198 193 D C 1.680 177.973 176.300 -0.012 0.000 0.990 193 D CA 1.307 55.307 54.000 -0.000 0.000 0.839 193 D CB -0.033 40.768 40.800 0.002 0.000 0.948 193 D HN 0.272 nan 8.370 nan 0.000 0.460 194 K N 0.289 120.687 120.400 -0.004 0.000 2.155 194 K HA -0.014 3.968 4.320 -0.564 0.000 0.203 194 K C 2.193 178.785 176.600 -0.015 0.000 1.052 194 K CA 0.269 56.548 56.287 -0.013 0.000 0.948 194 K CB 0.117 32.610 32.500 -0.012 0.000 0.728 194 K HN 0.005 nan 8.250 nan 0.000 0.448 195 V N 2.387 122.300 119.914 -0.001 0.000 2.287 195 V HA -0.304 3.478 4.120 -0.564 0.000 0.248 195 V C 2.183 178.228 176.094 -0.081 0.000 1.053 195 V CA 1.803 64.099 62.300 -0.007 0.000 1.027 195 V CB -0.585 31.261 31.823 0.038 0.000 0.646 195 V HN 0.403 nan 8.190 nan 0.000 0.447 196 N N 0.317 118.962 118.700 -0.091 0.000 2.043 196 N HA -0.193 4.209 4.740 -0.564 0.000 0.193 196 N C 1.582 177.019 175.510 -0.123 0.000 1.037 196 N CA 1.991 54.956 53.050 -0.142 0.000 0.851 196 N CB -0.380 38.042 38.487 -0.108 0.000 1.027 196 N HN 0.474 nan 8.380 nan 0.000 0.422 197 D N 0.544 120.898 120.400 -0.077 0.000 2.123 197 D HA -0.102 4.199 4.640 -0.564 0.000 0.196 197 D C 2.110 178.374 176.300 -0.060 0.000 0.992 197 D CA 0.704 54.668 54.000 -0.061 0.000 0.833 197 D CB -0.279 40.497 40.800 -0.040 0.000 0.954 197 D HN 0.379 nan 8.370 nan 0.000 0.455 198 I N 0.035 120.574 120.570 -0.052 0.000 2.163 198 I HA -0.208 3.624 4.170 -0.564 0.000 0.240 198 I C 2.371 178.456 176.117 -0.054 0.000 1.081 198 I CA 0.566 61.850 61.300 -0.027 0.000 1.353 198 I CB -0.134 37.874 38.000 0.014 0.000 1.054 198 I HN -0.102 nan 8.210 nan 0.000 0.407 199 V N 0.845 120.680 119.914 -0.133 0.000 2.343 199 V HA -0.303 3.479 4.120 -0.564 0.000 0.247 199 V C 2.022 178.021 176.094 -0.157 0.000 1.051 199 V CA 2.038 64.213 62.300 -0.208 0.000 1.036 199 V CB -0.722 30.836 31.823 -0.441 0.000 0.654 199 V HN 0.390 nan 8.190 nan 0.000 0.451 200 D N -0.444 119.862 120.400 -0.156 0.000 2.158 200 D HA -0.235 4.067 4.640 -0.564 0.000 0.197 200 D C 2.165 178.419 176.300 -0.077 0.000 0.995 200 D CA 1.610 55.540 54.000 -0.117 0.000 0.846 200 D CB -0.228 40.511 40.800 -0.101 0.000 0.941 200 D HN 0.486 nan 8.370 nan 0.000 0.456 201 Q N 0.350 120.112 119.800 -0.064 0.000 2.079 201 Q HA -0.074 3.928 4.340 -0.564 0.000 0.200 201 Q C 1.959 177.930 176.000 -0.047 0.000 0.974 201 Q CA 1.038 56.816 55.803 -0.042 0.000 0.840 201 Q CB -0.277 28.446 28.738 -0.026 0.000 0.898 201 Q HN 0.146 nan 8.270 nan 0.000 0.430 202 V N 0.578 120.447 119.914 -0.075 0.000 2.343 202 V HA -0.245 3.537 4.120 -0.564 0.000 0.247 202 V C 2.217 178.253 176.094 -0.097 0.000 1.051 202 V CA 1.825 64.041 62.300 -0.141 0.000 1.036 202 V CB -0.539 31.105 31.823 -0.299 0.000 0.654 202 V HN 0.417 nan 8.190 nan 0.000 0.451 203 I N -0.301 120.229 120.570 -0.066 0.000 2.439 203 I HA -0.174 3.658 4.170 -0.564 0.000 0.251 203 I C 2.469 178.572 176.117 -0.023 0.000 1.139 203 I CA 1.461 62.741 61.300 -0.033 0.000 1.438 203 I CB -0.690 37.289 38.000 -0.035 0.000 1.085 203 I HN 0.312 nan 8.210 nan 0.000 0.427 204 T N 1.485 116.021 114.554 -0.030 0.000 2.737 204 T HA -0.087 3.925 4.350 -0.564 0.000 0.265 204 T C 1.985 176.681 174.700 -0.007 0.000 1.038 204 T CA 1.267 63.355 62.100 -0.019 0.000 1.144 204 T CB -0.243 68.611 68.868 -0.023 0.000 0.866 204 T HN 0.222 nan 8.240 nan 0.000 0.434 205 I N 0.899 121.467 120.570 -0.003 0.000 2.248 205 I HA -0.165 3.666 4.170 -0.564 0.000 0.248 205 I C 2.126 178.257 176.117 0.023 0.000 1.107 205 I CA 1.376 62.685 61.300 0.015 0.000 1.373 205 I CB -0.770 37.247 38.000 0.029 0.000 1.055 205 I HN 0.535 nan 8.210 nan 0.000 0.418 206 G N 1.229 110.041 108.800 0.021 0.000 2.143 206 G HA2 -0.287 3.334 3.960 -0.564 0.000 0.248 206 G HA3 -0.287 3.334 3.960 -0.564 0.000 0.248 206 G C 0.137 175.060 174.900 0.038 0.000 0.991 206 G CA -0.077 45.036 45.100 0.023 0.000 0.689 206 G HN 0.405 nan 8.290 nan 0.000 0.522 207 K N -0.014 120.439 120.400 0.088 0.000 2.293 207 K HA 0.487 4.469 4.320 -0.564 0.000 0.267 207 K C 0.514 177.283 176.600 0.281 0.000 1.010 207 K CA -1.001 55.372 56.287 0.143 0.000 0.875 207 K CB 0.639 33.258 32.500 0.197 0.000 1.106 207 K HN 0.398 nan 8.250 nan 0.000 0.450 208 H N 0.008 119.154 119.070 0.127 0.000 2.655 208 H HA -0.175 4.042 4.556 -0.564 0.000 0.313 208 H C 1.026 176.509 175.328 0.258 0.000 1.141 208 H CA 0.302 56.435 56.048 0.142 0.000 1.138 208 H CB -1.849 27.961 29.762 0.080 0.000 1.446 208 H HN 0.415 nan 8.280 nan 0.000 0.415 209 V N -0.192 119.874 119.914 0.252 0.000 2.324 209 V HA -0.315 3.467 4.120 -0.564 0.000 0.250 209 V C 2.315 178.571 176.094 0.271 0.000 1.060 209 V CA 2.364 64.799 62.300 0.226 0.000 1.042 209 V CB -0.284 31.604 31.823 0.109 0.000 0.650 209 V HN 0.516 nan 8.190 nan 0.000 0.450 210 K N -0.056 120.461 120.400 0.194 0.000 2.432 210 K HA 0.018 3.999 4.320 -0.564 0.000 0.196 210 K C 1.889 178.574 176.600 0.142 0.000 1.038 210 K CA 0.772 57.152 56.287 0.155 0.000 0.986 210 K CB -0.171 32.387 32.500 0.096 0.000 0.782 210 K HN 0.567 nan 8.250 nan 0.000 0.485 211 G N -0.229 108.678 108.800 0.179 0.000 2.985 211 G HA2 -0.061 3.561 3.960 -0.564 0.000 0.209 211 G HA3 -0.061 3.561 3.960 -0.564 0.000 0.209 211 G C -0.091 174.775 174.900 -0.056 0.000 1.165 211 G CA -0.100 45.036 45.100 0.060 0.000 0.776 211 G HN 0.070 nan 8.290 nan 0.000 0.541 212 Y N -0.190 120.068 120.300 -0.070 0.000 2.301 212 Y HA 0.439 4.650 4.550 -0.564 0.000 0.328 212 Y C 0.337 176.106 175.900 -0.220 0.000 1.242 212 Y CA -0.434 57.533 58.100 -0.222 0.000 1.323 212 Y CB 0.946 39.194 38.460 -0.352 0.000 1.266 212 Y HN 0.190 nan 8.280 nan 0.000 0.527 213 H N 2.465 121.366 119.070 -0.281 0.000 3.013 213 H HA 0.351 4.569 4.556 -0.564 0.000 0.326 213 H C -1.755 173.516 175.328 -0.095 0.000 0.973 213 H CA -0.847 55.117 56.048 -0.141 0.000 1.369 213 H CB 0.528 30.273 29.762 -0.028 0.000 1.598 213 H HN 0.607 nan 8.280 nan 0.000 0.518 214 Y N 4.860 125.441 120.300 0.468 0.000 2.323 214 Y HA 0.318 4.529 4.550 -0.564 0.000 0.331 214 Y C 0.151 176.218 175.900 0.278 0.000 1.092 214 Y CA -0.748 57.557 58.100 0.340 0.000 1.150 214 Y CB 1.084 39.701 38.460 0.262 0.000 1.200 214 Y HN 0.450 nan 8.280 nan 0.000 0.472 215 I N 4.951 125.736 120.570 0.359 0.000 2.362 215 I HA 0.259 4.090 4.170 -0.564 0.000 0.289 215 I C -0.840 175.445 176.117 0.281 0.000 0.994 215 I CA -0.655 60.756 61.300 0.185 0.000 1.158 215 I CB 1.002 39.003 38.000 0.003 0.000 1.315 215 I HN 0.405 nan 8.210 nan 0.000 0.451 216 I N 6.023 126.759 120.570 0.277 0.000 2.297 216 I HA 0.226 4.057 4.170 -0.564 0.000 0.291 216 I C 0.877 177.230 176.117 0.393 0.000 1.033 216 I CA -0.273 61.227 61.300 0.333 0.000 1.253 216 I CB 1.080 39.306 38.000 0.377 0.000 1.396 216 I HN 0.578 nan 8.210 nan 0.000 0.476 217 A N 6.754 129.780 122.820 0.343 0.000 3.091 217 A HA 0.374 4.356 4.320 -0.564 0.000 0.264 217 A C 0.303 177.995 177.584 0.180 0.000 1.673 217 A CA -0.288 51.924 52.037 0.292 0.000 1.362 217 A CB -1.056 18.082 19.000 0.230 0.000 1.137 217 A HN 0.842 nan 8.150 nan 0.000 0.617 218 N N -1.355 117.486 118.700 0.235 0.000 2.732 218 N HA 0.416 4.818 4.740 -0.564 0.000 0.259 218 N C -0.495 175.041 175.510 0.043 0.000 1.402 218 N CA -0.923 52.192 53.050 0.109 0.000 0.829 218 N CB 0.594 39.192 38.487 0.185 0.000 1.495 218 N HN -0.040 nan 8.380 nan 0.000 0.511 219 L N -0.875 120.166 121.223 -0.303 0.000 2.653 219 L HA 0.450 4.452 4.340 -0.564 0.000 0.231 219 L C 0.773 177.462 176.870 -0.302 0.000 1.153 219 L CA 0.016 54.600 54.840 -0.426 0.000 0.933 219 L CB 0.091 41.661 42.059 -0.814 0.000 1.175 219 L HN 0.892 nan 8.230 nan 0.000 0.473 220 G N -1.616 107.189 108.800 0.009 0.000 4.959 220 G HA2 0.037 3.659 3.960 -0.564 0.000 0.297 220 G HA3 0.037 3.659 3.960 -0.564 0.000 0.297 220 G C 0.439 175.525 174.900 0.309 0.000 1.351 220 G CA -0.335 44.931 45.100 0.277 0.000 1.016 220 G HN 0.022 nan 8.290 nan 0.000 0.592 221 F N 2.041 122.075 119.950 0.140 0.000 2.115 221 F HA -0.164 4.024 4.527 -0.565 0.000 0.300 221 F C 2.595 178.473 175.800 0.129 0.000 1.092 221 F CA 2.362 60.434 58.000 0.120 0.000 1.245 221 F CB 0.157 39.199 39.000 0.071 0.000 0.995 221 F HN 0.304 nan 8.300 nan 0.000 0.481 222 T N -3.121 111.551 114.554 0.195 0.000 3.186 222 T HA 0.140 4.151 4.350 -0.564 0.000 0.257 222 T C -0.020 174.742 174.700 0.104 0.000 1.029 222 T CA -0.305 61.842 62.100 0.079 0.000 0.916 222 T CB -0.584 68.368 68.868 0.139 0.000 1.041 222 T HN -0.078 nan 8.240 nan 0.000 0.562 223 D N 2.346 122.839 120.400 0.155 0.000 2.402 223 D HA 0.461 4.763 4.640 -0.564 0.000 0.235 223 D C 1.556 177.921 176.300 0.109 0.000 1.226 223 D CA 0.895 54.998 54.000 0.171 0.000 0.918 223 D CB 0.307 41.248 40.800 0.235 0.000 1.043 223 D HN 0.406 nan 8.370 nan 0.000 0.506 224 G N 4.076 112.923 108.800 0.078 0.000 2.774 224 G HA2 -0.469 3.153 3.960 -0.564 0.000 0.342 224 G HA3 -0.469 3.153 3.960 -0.564 0.000 0.342 224 G C 1.136 176.057 174.900 0.035 0.000 1.185 224 G CA 0.671 45.806 45.100 0.059 0.000 0.956 224 G HN 0.476 nan 8.290 nan 0.000 0.561 225 D N 0.519 120.947 120.400 0.047 0.000 2.117 225 D HA -0.031 4.271 4.640 -0.564 0.000 0.197 225 D C 2.535 178.844 176.300 0.016 0.000 0.987 225 D CA 1.410 55.428 54.000 0.030 0.000 0.829 225 D CB -0.365 40.459 40.800 0.041 0.000 0.961 225 D HN 0.328 nan 8.370 nan 0.000 0.460 226 L N 0.685 121.924 121.223 0.028 0.000 2.012 226 L HA -0.137 3.864 4.340 -0.564 0.000 0.210 226 L C 1.937 178.836 176.870 0.048 0.000 1.073 226 L CA 1.558 56.422 54.840 0.039 0.000 0.748 226 L CB -0.408 41.671 42.059 0.032 0.000 0.891 226 L HN 0.002 nan 8.230 nan 0.000 0.431 227 L N -0.875 120.338 121.223 -0.017 0.000 2.627 227 L HA -0.018 3.983 4.340 -0.564 0.000 0.233 227 L C 1.910 178.799 176.870 0.033 0.000 1.144 227 L CA 0.225 55.075 54.840 0.016 0.000 0.892 227 L CB -0.466 41.523 42.059 -0.117 0.000 1.039 227 L HN 0.253 nan 8.230 nan 0.000 0.442 228 K N 0.279 120.677 120.400 -0.003 0.000 2.418 228 K HA 0.144 4.126 4.320 -0.564 0.000 0.195 228 K C 0.618 177.171 176.600 -0.079 0.000 1.035 228 K CA 0.191 56.463 56.287 -0.026 0.000 1.003 228 K CB 0.298 32.783 32.500 -0.025 0.000 0.793 228 K HN 0.237 nan 8.250 nan 0.000 0.494 229 I N 1.954 122.434 120.570 -0.149 0.000 2.588 229 I HA -0.062 3.770 4.170 -0.564 0.000 0.283 229 I C 0.492 176.354 176.117 -0.424 0.000 1.119 229 I CA -0.298 60.770 61.300 -0.386 0.000 1.419 229 I CB 0.625 38.190 38.000 -0.725 0.000 1.394 229 I HN -0.013 nan 8.210 nan 0.000 0.562 230 Q N 5.638 125.229 119.800 -0.348 0.000 2.344 230 Q HA 0.163 4.165 4.340 -0.564 0.000 0.253 230 Q C -0.439 175.391 176.000 -0.283 0.000 1.050 230 Q CA 0.441 56.122 55.803 -0.202 0.000 0.912 230 Q CB 0.259 28.929 28.738 -0.113 0.000 1.258 230 Q HN 0.478 nan 8.270 nan 0.000 0.443 231 F N 1.716 121.660 119.950 -0.011 0.000 2.765 231 F HA 0.266 4.454 4.527 -0.565 0.000 0.302 231 F C 1.782 177.629 175.800 0.079 0.000 1.111 231 F CA 0.438 58.451 58.000 0.022 0.000 1.359 231 F CB 0.328 39.367 39.000 0.065 0.000 1.097 231 F HN 0.841 nan 8.300 nan 0.000 0.577 232 G N 0.406 109.312 108.800 0.177 0.000 2.179 232 G HA2 -0.102 3.519 3.960 -0.564 0.000 0.257 232 G HA3 -0.102 3.519 3.960 -0.564 0.000 0.257 232 G C 1.260 176.249 174.900 0.148 0.000 1.010 232 G CA 0.229 45.406 45.100 0.128 0.000 0.736 232 G HN 1.159 nan 8.290 nan 0.000 0.513 233 G N -1.996 106.908 108.800 0.173 0.000 2.176 233 G HA2 0.190 3.811 3.960 -0.564 0.000 0.253 233 G HA3 0.190 3.811 3.960 -0.564 0.000 0.253 233 G C 0.925 175.910 174.900 0.142 0.000 0.979 233 G CA 1.091 46.271 45.100 0.134 0.000 0.641 233 G HN 2.301 nan 8.290 nan 0.000 0.530 234 A N -0.171 122.784 122.820 0.225 0.000 2.448 234 A HA 0.556 4.537 4.320 -0.564 0.000 0.239 234 A C 0.615 178.263 177.584 0.106 0.000 1.080 234 A CA 0.269 52.438 52.037 0.219 0.000 0.779 234 A CB 0.176 19.434 19.000 0.430 0.000 1.026 234 A HN 0.454 nan 8.150 nan 0.000 0.499 235 N N -0.632 118.055 118.700 -0.022 0.000 2.518 235 N HA 0.430 4.832 4.740 -0.564 0.000 0.266 235 N C -0.849 174.632 175.510 -0.048 0.000 1.196 235 N CA 0.150 53.075 53.050 -0.208 0.000 0.947 235 N CB 0.977 39.045 38.487 -0.699 0.000 1.098 235 N HN 0.336 nan 8.380 nan 0.000 0.450 236 V N 0.782 120.667 119.914 -0.049 0.000 2.623 236 V HA 0.505 4.287 4.120 -0.564 0.000 0.304 236 V C -0.378 175.780 176.094 0.107 0.000 1.054 236 V CA -0.728 61.608 62.300 0.059 0.000 0.882 236 V CB 1.804 33.462 31.823 -0.276 0.000 1.002 236 V HN 0.624 nan 8.190 nan 0.000 0.424 237 S N 1.771 117.532 115.700 0.103 0.000 2.634 237 S HA 1.011 5.143 4.470 -0.564 0.000 0.296 237 S C 0.217 174.502 174.600 -0.525 0.000 1.104 237 S CA -0.097 57.971 58.200 -0.219 0.000 0.920 237 S CB 2.256 65.470 63.200 0.022 0.000 1.111 237 S HN 1.313 nan 8.310 nan 0.000 0.493 238 G N 0.165 108.285 108.800 -1.133 0.000 2.494 238 G HA2 0.667 4.289 3.960 -0.564 0.000 0.308 238 G HA3 0.667 4.289 3.960 -0.564 0.000 0.308 238 G C -2.257 171.911 174.900 -1.219 0.000 1.263 238 G CA -0.590 43.897 45.100 -1.021 0.000 0.840 238 G HN 0.458 nan 8.290 nan 0.000 0.479 239 F N -0.371 119.470 119.950 -0.180 0.000 2.599 239 F HA 0.793 4.983 4.527 -0.562 0.000 0.311 239 F C -0.025 175.773 175.800 -0.004 0.000 1.076 239 F CA -0.682 57.256 58.000 -0.104 0.000 0.937 239 F CB 2.839 41.778 39.000 -0.101 0.000 1.282 239 F HN 0.538 nan 8.300 nan 0.000 0.460 240 Q N 1.597 121.508 119.800 0.186 0.000 2.284 240 Q HA 0.491 4.493 4.340 -0.564 0.000 0.269 240 Q C -1.157 174.899 176.000 0.094 0.000 1.026 240 Q CA -0.429 55.461 55.803 0.144 0.000 0.831 240 Q CB 2.368 31.206 28.738 0.168 0.000 1.322 240 Q HN 0.792 nan 8.270 nan 0.000 0.419 241 I N 3.382 123.976 120.570 0.040 0.000 4.035 241 I HA 0.245 4.076 4.170 -0.564 0.000 0.321 241 I C -0.806 175.303 176.117 -0.014 0.000 1.289 241 I CA 0.311 61.622 61.300 0.018 0.000 1.236 241 I CB 1.618 39.604 38.000 -0.024 0.000 1.076 241 I HN 0.443 nan 8.210 nan 0.000 0.418 242 V N 2.778 122.667 119.914 -0.041 0.000 2.350 242 V HA 0.294 4.075 4.120 -0.564 0.000 0.276 242 V C -0.626 175.314 176.094 -0.258 0.000 1.028 242 V CA -0.653 61.528 62.300 -0.198 0.000 0.860 242 V CB 1.055 32.694 31.823 -0.306 0.000 0.990 242 V HN 0.090 nan 8.190 nan 0.000 0.453 243 D N 3.804 124.070 120.400 -0.223 0.000 2.412 243 D HA 0.226 4.528 4.640 -0.564 0.000 0.224 243 D C 0.344 176.557 176.300 -0.145 0.000 1.093 243 D CA -0.336 53.600 54.000 -0.107 0.000 0.850 243 D CB 1.038 41.814 40.800 -0.040 0.000 1.046 243 D HN 0.513 nan 8.370 nan 0.000 0.507 244 Y N 1.454 121.776 120.300 0.038 0.000 2.632 244 Y HA -0.036 4.176 4.550 -0.563 0.000 0.301 244 Y C 1.588 177.509 175.900 0.034 0.000 1.172 244 Y CA 0.270 58.393 58.100 0.038 0.000 1.328 244 Y CB 0.309 38.798 38.460 0.048 0.000 1.016 244 Y HN 0.355 nan 8.280 nan 0.000 0.529 245 D N -0.521 119.956 120.400 0.129 0.000 2.323 245 D HA -0.051 4.250 4.640 -0.564 0.000 0.209 245 D C -0.072 176.254 176.300 0.044 0.000 0.973 245 D CA 0.574 54.623 54.000 0.082 0.000 0.874 245 D CB -0.182 40.655 40.800 0.062 0.000 0.930 245 D HN 0.229 nan 8.370 nan 0.000 0.521 246 D N -0.050 120.360 120.400 0.017 0.000 2.458 246 D HA -0.046 4.255 4.640 -0.564 0.000 0.243 246 D C 1.374 177.686 176.300 0.020 0.000 1.146 246 D CA 0.108 54.107 54.000 -0.002 0.000 0.877 246 D CB 1.386 42.165 40.800 -0.036 0.000 1.176 246 D HN -0.188 nan 8.370 nan 0.000 0.461 247 S N 2.892 118.605 115.700 0.021 0.000 2.359 247 S HA -0.198 3.934 4.470 -0.564 0.000 0.223 247 S C 1.994 176.621 174.600 0.045 0.000 1.039 247 S CA 1.048 59.267 58.200 0.033 0.000 1.042 247 S CB -0.255 62.960 63.200 0.026 0.000 0.915 247 S HN 0.542 nan 8.310 nan 0.000 0.439 248 L N 0.804 122.050 121.223 0.039 0.000 2.043 248 L HA -0.113 3.888 4.340 -0.564 0.000 0.212 248 L C 2.568 179.480 176.870 0.069 0.000 1.075 248 L CA 1.571 56.448 54.840 0.061 0.000 0.752 248 L CB -0.550 41.540 42.059 0.052 0.000 0.891 248 L HN 0.307 nan 8.230 nan 0.000 0.432 249 V N -0.590 119.335 119.914 0.018 0.000 2.323 249 V HA -0.231 3.551 4.120 -0.564 0.000 0.244 249 V C 2.613 178.785 176.094 0.131 0.000 1.041 249 V CA 1.788 64.088 62.300 -0.001 0.000 1.025 249 V CB -0.505 31.226 31.823 -0.153 0.000 0.656 249 V HN 0.609 nan 8.190 nan 0.000 0.451 250 S N 0.276 116.048 115.700 0.120 0.000 2.368 250 S HA -0.263 3.868 4.470 -0.564 0.000 0.225 250 S C 1.955 176.625 174.600 0.117 0.000 1.030 250 S CA 1.556 59.840 58.200 0.141 0.000 0.999 250 S CB -0.473 62.790 63.200 0.106 0.000 0.844 250 S HN 0.587 nan 8.310 nan 0.000 0.459 251 K N 0.382 120.843 120.400 0.101 0.000 2.026 251 K HA -0.034 3.947 4.320 -0.564 0.000 0.208 251 K C 1.901 178.554 176.600 0.088 0.000 1.048 251 K CA 1.597 57.932 56.287 0.079 0.000 0.929 251 K CB -0.436 32.108 32.500 0.074 0.000 0.713 251 K HN 0.463 nan 8.250 nan 0.000 0.439 252 F N 1.748 121.684 119.950 -0.024 0.000 2.095 252 F HA -0.237 3.952 4.527 -0.564 0.000 0.298 252 F C 1.879 177.673 175.800 -0.010 0.000 1.104 252 F CA 1.277 59.232 58.000 -0.075 0.000 1.232 252 F CB -0.023 38.853 39.000 -0.206 0.000 0.987 252 F HN -0.094 nan 8.300 nan 0.000 0.475 253 I N 0.845 121.510 120.570 0.157 0.000 2.394 253 I HA -0.224 3.607 4.170 -0.564 0.000 0.251 253 I C 2.222 178.352 176.117 0.022 0.000 1.136 253 I CA 1.326 62.702 61.300 0.127 0.000 1.425 253 I CB -1.388 36.764 38.000 0.254 0.000 1.079 253 I HN 0.333 nan 8.210 nan 0.000 0.425 254 E N 0.314 120.518 120.200 0.007 0.000 2.130 254 E HA -0.239 3.773 4.350 -0.564 0.000 0.196 254 E C 2.338 178.892 176.600 -0.077 0.000 0.998 254 E CA 1.249 57.634 56.400 -0.025 0.000 0.806 254 E CB -0.025 29.669 29.700 -0.010 0.000 0.738 254 E HN 0.469 nan 8.360 nan 0.000 0.459 255 R N -0.315 120.107 120.500 -0.130 0.000 2.090 255 R HA -0.030 3.972 4.340 -0.564 0.000 0.219 255 R C 2.224 178.394 176.300 -0.217 0.000 1.100 255 R CA 0.667 56.663 56.100 -0.174 0.000 0.991 255 R CB -0.278 29.903 30.300 -0.198 0.000 0.893 255 R HN 0.361 nan 8.270 nan 0.000 0.443 256 W N 2.248 123.215 121.300 -0.555 0.000 2.338 256 W HA -0.196 4.125 4.660 -0.565 0.000 0.304 256 W C 1.680 178.029 176.519 -0.283 0.000 1.212 256 W CA 2.096 59.122 57.345 -0.533 0.000 1.264 256 W CB -0.165 28.840 29.460 -0.758 0.000 1.142 256 W HN 0.093 nan 8.180 nan 0.000 0.512 257 S N -0.426 115.218 115.700 -0.093 0.000 2.507 257 S HA -0.160 3.972 4.470 -0.564 0.000 0.235 257 S C 1.426 175.759 174.600 -0.446 0.000 0.988 257 S CA 1.556 59.622 58.200 -0.223 0.000 0.944 257 S CB -0.820 62.307 63.200 -0.120 0.000 0.762 257 S HN 0.313 nan 8.310 nan 0.000 0.526 258 T N -1.095 113.299 114.554 -0.265 0.000 3.044 258 T HA 0.435 4.446 4.350 -0.564 0.000 0.260 258 T C 0.389 175.090 174.700 0.002 0.000 1.019 258 T CA -0.585 61.435 62.100 -0.133 0.000 0.921 258 T CB -0.424 68.392 68.868 -0.086 0.000 1.053 258 T HN 0.285 nan 8.240 nan 0.000 0.533 259 L N 2.114 123.266 121.223 -0.119 0.000 2.483 259 L HA 0.247 4.249 4.340 -0.564 0.000 0.275 259 L C 0.839 177.721 176.870 0.020 0.000 1.220 259 L CA -0.278 54.492 54.840 -0.116 0.000 0.833 259 L CB 0.418 42.242 42.059 -0.392 0.000 1.102 259 L HN 0.379 nan 8.230 nan 0.000 0.490 260 E N 2.290 122.519 120.200 0.048 0.000 2.159 260 E HA -0.068 3.944 4.350 -0.564 0.000 0.272 260 E C 0.755 177.340 176.600 -0.026 0.000 1.138 260 E CA -0.034 56.360 56.400 -0.010 0.000 0.915 260 E CB 0.588 30.283 29.700 -0.009 0.000 1.028 260 E HN 0.562 nan 8.360 nan 0.000 0.423 261 E N 3.970 124.103 120.200 -0.113 0.000 2.209 261 E HA -0.222 3.789 4.350 -0.564 0.000 0.196 261 E C 1.184 177.739 176.600 -0.075 0.000 0.993 261 E CA 0.877 57.221 56.400 -0.095 0.000 0.819 261 E CB 0.317 29.936 29.700 -0.134 0.000 0.745 261 E HN 0.412 nan 8.360 nan 0.000 0.477 262 K N 0.464 120.809 120.400 -0.091 0.000 2.057 262 K HA -0.197 3.785 4.320 -0.564 0.000 0.207 262 K C 2.024 178.555 176.600 -0.116 0.000 1.049 262 K CA 1.296 57.531 56.287 -0.088 0.000 0.931 262 K CB -0.202 32.247 32.500 -0.086 0.000 0.714 262 K HN 0.287 nan 8.250 nan 0.000 0.440 263 E N -0.752 119.354 120.200 -0.157 0.000 2.112 263 E HA -0.103 3.908 4.350 -0.564 0.000 0.190 263 E C -0.258 176.034 176.600 -0.514 0.000 0.979 263 E CA 0.602 56.800 56.400 -0.337 0.000 0.814 263 E CB 0.314 29.785 29.700 -0.383 0.000 0.762 263 E HN 0.184 nan 8.360 nan 0.000 0.460 264 Y N 1.289 121.520 120.300 -0.115 0.000 2.748 264 Y HA 0.323 4.533 4.550 -0.566 0.000 0.359 264 Y C -2.326 173.496 175.900 -0.130 0.000 1.030 264 Y CA -3.046 54.972 58.100 -0.138 0.000 1.169 264 Y CB 1.044 39.357 38.460 -0.245 0.000 1.127 264 Y HN 0.032 nan 8.280 nan 0.000 0.644 265 P HA 0.029 nan 4.420 nan 0.000 0.264 265 P C 1.073 178.432 177.300 0.098 0.000 1.183 265 P CA 1.617 64.747 63.100 0.051 0.000 0.763 265 P CB 1.078 32.814 31.700 0.061 0.000 0.807 266 G N 1.103 109.956 108.800 0.089 0.000 2.225 266 G HA2 -0.207 3.415 3.960 -0.564 0.000 0.254 266 G HA3 -0.207 3.415 3.960 -0.564 0.000 0.254 266 G C 0.499 175.493 174.900 0.158 0.000 0.988 266 G CA 0.308 45.513 45.100 0.175 0.000 0.625 266 G HN 0.872 nan 8.290 nan 0.000 0.527 267 A N -1.291 121.419 122.820 -0.182 0.000 2.388 267 A HA 0.654 4.636 4.320 -0.564 0.000 0.280 267 A C 1.187 178.544 177.584 -0.378 0.000 1.377 267 A CA 0.991 52.521 52.037 -0.844 0.000 0.863 267 A CB -0.057 18.115 19.000 -1.379 0.000 1.416 267 A HN 1.686 nan 8.150 nan 0.000 0.517 268 H N -0.781 117.897 119.070 -0.653 0.000 2.770 268 H HA -0.144 4.074 4.556 -0.565 0.000 0.309 268 H C -0.258 175.010 175.328 -0.101 0.000 1.206 268 H CA 1.138 57.014 56.048 -0.288 0.000 1.147 268 H CB -1.565 28.084 29.762 -0.189 0.000 1.422 268 H HN 1.048 nan 8.280 nan 0.000 0.420 269 T N -4.008 110.546 114.554 -0.001 0.000 2.916 269 T HA 0.769 4.781 4.350 -0.564 0.000 0.292 269 T C 1.140 175.950 174.700 0.183 0.000 1.064 269 T CA -0.367 61.822 62.100 0.148 0.000 1.011 269 T CB 2.065 71.109 68.868 0.292 0.000 1.152 269 T HN 0.219 nan 8.240 nan 0.000 0.510 270 A N 0.878 123.759 122.820 0.101 0.000 2.123 270 A HA 0.390 4.371 4.320 -0.564 0.000 0.214 270 A C 1.319 178.930 177.584 0.043 0.000 1.152 270 A CA 0.953 53.020 52.037 0.049 0.000 0.728 270 A CB -0.728 18.257 19.000 -0.025 0.000 0.814 270 A HN 1.202 nan 8.150 nan 0.000 0.464 271 T N -3.233 111.384 114.554 0.105 0.000 2.907 271 T HA 0.680 4.692 4.350 -0.564 0.000 0.290 271 T C -0.658 174.190 174.700 0.246 0.000 1.066 271 T CA -0.712 61.462 62.100 0.124 0.000 1.012 271 T CB 1.586 70.468 68.868 0.023 0.000 1.184 271 T HN 0.352 nan 8.240 nan 0.000 0.522 272 I N 0.464 121.182 120.570 0.247 0.000 2.545 272 I HA 0.477 4.309 4.170 -0.564 0.000 0.292 272 I C -0.422 175.769 176.117 0.125 0.000 1.040 272 I CA -1.122 60.222 61.300 0.073 0.000 1.068 272 I CB 1.858 39.714 38.000 -0.240 0.000 1.251 272 I HN 0.685 nan 8.210 nan 0.000 0.424 273 K N 5.607 126.076 120.400 0.115 0.000 2.414 273 K HA -0.001 3.981 4.320 -0.564 0.000 0.272 273 K C 0.410 177.050 176.600 0.067 0.000 0.993 273 K CA 0.178 56.533 56.287 0.113 0.000 0.964 273 K CB 0.581 33.123 32.500 0.070 0.000 0.925 273 K HN 0.648 nan 8.250 nan 0.000 0.487 274 Y N 0.122 120.481 120.300 0.097 0.000 2.352 274 Y HA -0.204 4.008 4.550 -0.564 0.000 0.292 274 Y C 1.980 177.928 175.900 0.079 0.000 1.136 274 Y CA 1.462 59.599 58.100 0.061 0.000 1.227 274 Y CB -0.998 37.505 38.460 0.072 0.000 0.991 274 Y HN 0.666 nan 8.280 nan 0.000 0.545 275 T N -2.500 111.701 114.554 -0.588 0.000 2.821 275 T HA -0.146 3.866 4.350 -0.564 0.000 0.267 275 T C 1.861 176.596 174.700 0.058 0.000 1.046 275 T CA 1.331 63.278 62.100 -0.254 0.000 1.139 275 T CB -0.830 67.917 68.868 -0.202 0.000 0.871 275 T HN 0.411 nan 8.240 nan 0.000 0.454 276 S N 1.979 117.711 115.700 0.053 0.000 2.383 276 S HA 0.169 4.301 4.470 -0.564 0.000 0.227 276 S C 2.651 177.264 174.600 0.022 0.000 1.026 276 S CA 0.808 59.077 58.200 0.115 0.000 0.981 276 S CB -0.759 62.489 63.200 0.079 0.000 0.818 276 S HN 0.744 nan 8.310 nan 0.000 0.472 277 A N 1.597 124.375 122.820 -0.071 0.000 1.902 277 A HA 0.018 4.000 4.320 -0.564 0.000 0.217 277 A C 2.078 179.665 177.584 0.004 0.000 1.181 277 A CA 1.089 53.034 52.037 -0.153 0.000 0.623 277 A CB -0.714 18.178 19.000 -0.179 0.000 0.818 277 A HN 0.453 nan 8.150 nan 0.000 0.443 278 L N -0.805 120.459 121.223 0.068 0.000 2.201 278 L HA -0.128 3.874 4.340 -0.564 0.000 0.212 278 L C 2.674 179.630 176.870 0.143 0.000 1.105 278 L CA 1.517 56.419 54.840 0.103 0.000 0.775 278 L CB -0.709 41.421 42.059 0.117 0.000 0.913 278 L HN 0.345 nan 8.230 nan 0.000 0.440 279 T N -1.311 113.361 114.554 0.196 0.000 2.737 279 T HA -0.232 3.780 4.350 -0.564 0.000 0.265 279 T C 1.694 176.449 174.700 0.091 0.000 1.038 279 T CA 1.270 63.494 62.100 0.207 0.000 1.144 279 T CB -0.322 68.793 68.868 0.412 0.000 0.866 279 T HN 0.310 nan 8.240 nan 0.000 0.434 280 Y N 2.300 122.610 120.300 0.017 0.000 2.128 280 Y HA -0.196 4.016 4.550 -0.563 0.000 0.284 280 Y C 2.025 177.923 175.900 -0.004 0.000 1.154 280 Y CA 1.578 59.691 58.100 0.022 0.000 1.149 280 Y CB -0.365 38.064 38.460 -0.052 0.000 0.976 280 Y HN 0.124 nan 8.280 nan 0.000 0.505 281 D N 0.086 120.527 120.400 0.067 0.000 2.144 281 D HA -0.160 4.142 4.640 -0.564 0.000 0.199 281 D C 2.274 178.494 176.300 -0.134 0.000 0.984 281 D CA 1.357 55.316 54.000 -0.070 0.000 0.834 281 D CB -0.579 40.226 40.800 0.009 0.000 0.955 281 D HN 0.496 nan 8.370 nan 0.000 0.465 282 A N 0.477 123.268 122.820 -0.048 0.000 1.933 282 A HA -0.146 3.836 4.320 -0.564 0.000 0.218 282 A C 2.479 179.987 177.584 -0.128 0.000 1.175 282 A CA 1.178 53.202 52.037 -0.021 0.000 0.628 282 A CB -0.655 18.416 19.000 0.118 0.000 0.814 282 A HN 0.158 nan 8.150 nan 0.000 0.444 283 V N -0.112 119.659 119.914 -0.238 0.000 2.343 283 V HA -0.317 3.465 4.120 -0.564 0.000 0.247 283 V C 2.683 178.549 176.094 -0.381 0.000 1.051 283 V CA 2.248 64.390 62.300 -0.262 0.000 1.036 283 V CB -0.861 30.786 31.823 -0.295 0.000 0.654 283 V HN 0.762 nan 8.190 nan 0.000 0.451 284 Q N -0.154 119.178 119.800 -0.779 0.000 2.061 284 Q HA -0.213 3.789 4.340 -0.564 0.000 0.204 284 Q C 2.285 178.008 176.000 -0.460 0.000 0.984 284 Q CA 2.439 57.564 55.803 -1.129 0.000 0.846 284 Q CB -0.147 27.761 28.738 -1.383 0.000 0.902 284 Q HN 0.514 nan 8.270 nan 0.000 0.421 285 V N 0.786 120.543 119.914 -0.261 0.000 2.295 285 V HA -0.317 3.465 4.120 -0.564 0.000 0.246 285 V C 2.373 178.422 176.094 -0.074 0.000 1.049 285 V CA 2.034 64.279 62.300 -0.092 0.000 1.024 285 V CB -0.508 31.338 31.823 0.038 0.000 0.648 285 V HN 0.462 nan 8.190 nan 0.000 0.447 286 M N -0.567 119.006 119.600 -0.045 0.000 2.086 286 M HA -0.177 3.965 4.480 -0.564 0.000 0.261 286 M C 2.298 178.686 176.300 0.146 0.000 1.067 286 M CA 2.206 57.526 55.300 0.033 0.000 1.116 286 M CB -0.845 31.859 32.600 0.173 0.000 1.348 286 M HN 0.361 nan 8.290 nan 0.000 0.407 287 T N -0.232 114.411 114.554 0.150 0.000 2.720 287 T HA -0.187 3.824 4.350 -0.564 0.000 0.268 287 T C 1.665 176.518 174.700 0.255 0.000 1.037 287 T CA 1.706 63.987 62.100 0.302 0.000 1.144 287 T CB -0.255 68.710 68.868 0.161 0.000 0.864 287 T HN 0.320 nan 8.240 nan 0.000 0.444 288 E N 1.126 121.363 120.200 0.061 0.000 2.077 288 E HA -0.002 4.010 4.350 -0.564 0.000 0.193 288 E C 2.235 178.841 176.600 0.010 0.000 0.989 288 E CA 1.157 57.579 56.400 0.038 0.000 0.800 288 E CB -0.500 29.183 29.700 -0.028 0.000 0.746 288 E HN 0.443 nan 8.360 nan 0.000 0.452 289 A N -0.305 122.464 122.820 -0.085 0.000 1.877 289 A HA -0.156 3.826 4.320 -0.564 0.000 0.216 289 A C 2.006 179.440 177.584 -0.251 0.000 1.186 289 A CA 1.515 53.420 52.037 -0.221 0.000 0.620 289 A CB -0.912 17.848 19.000 -0.400 0.000 0.822 289 A HN 0.346 nan 8.150 nan 0.000 0.443 290 F N -0.093 119.795 119.950 -0.103 0.000 2.234 290 F HA -0.040 4.137 4.527 -0.583 0.000 0.299 290 F C 2.496 178.163 175.800 -0.222 0.000 1.087 290 F CA 1.260 59.082 58.000 -0.296 0.000 1.340 290 F CB -0.352 38.261 39.000 -0.644 0.000 1.031 290 F HN 0.119 nan 8.300 nan 0.000 0.500 291 R N 0.149 120.781 120.500 0.220 0.000 2.081 291 R HA -0.154 3.848 4.340 -0.564 0.000 0.235 291 R C 1.900 178.274 176.300 0.123 0.000 1.131 291 R CA 1.526 57.802 56.100 0.294 0.000 0.960 291 R CB -0.542 29.934 30.300 0.293 0.000 0.856 291 R HN 0.247 nan 8.270 nan 0.000 0.436 292 N N 0.829 119.561 118.700 0.054 0.000 2.188 292 N HA -0.101 4.301 4.740 -0.564 0.000 0.184 292 N C 1.907 177.415 175.510 -0.004 0.000 1.018 292 N CA 1.033 54.091 53.050 0.014 0.000 0.858 292 N CB -0.204 38.274 38.487 -0.016 0.000 0.989 292 N HN 0.168 nan 8.380 nan 0.000 0.426 293 L N 0.755 121.961 121.223 -0.028 0.000 2.046 293 L HA -0.108 3.893 4.340 -0.564 0.000 0.208 293 L C 2.619 179.488 176.870 -0.002 0.000 1.077 293 L CA 1.086 55.909 54.840 -0.028 0.000 0.747 293 L CB -0.313 41.722 42.059 -0.039 0.000 0.896 293 L HN 0.138 nan 8.230 nan 0.000 0.432 294 R N 0.628 121.136 120.500 0.015 0.000 2.091 294 R HA -0.199 3.802 4.340 -0.564 0.000 0.238 294 R C 2.267 178.590 176.300 0.039 0.000 1.136 294 R CA 1.568 57.688 56.100 0.033 0.000 0.959 294 R CB -0.038 30.313 30.300 0.085 0.000 0.856 294 R HN 0.278 nan 8.270 nan 0.000 0.437 295 K N -0.058 120.367 120.400 0.042 0.000 2.209 295 K HA -0.165 3.817 4.320 -0.564 0.000 0.204 295 K C 1.796 178.407 176.600 0.018 0.000 1.048 295 K CA 1.494 57.800 56.287 0.033 0.000 0.940 295 K CB 0.057 32.576 32.500 0.032 0.000 0.729 295 K HN 0.380 nan 8.250 nan 0.000 0.451 296 Q N 0.005 119.811 119.800 0.010 0.000 2.360 296 Q HA 0.156 4.157 4.340 -0.564 0.000 0.202 296 Q C -0.457 175.546 176.000 0.004 0.000 0.915 296 Q CA -0.107 55.697 55.803 0.002 0.000 0.943 296 Q CB 0.545 29.279 28.738 -0.008 0.000 1.064 296 Q HN 0.148 nan 8.270 nan 0.000 0.511 297 R N 0.019 120.525 120.500 0.009 0.000 3.770 297 R HA -0.180 3.822 4.340 -0.564 0.000 0.305 297 R C -0.715 175.590 176.300 0.009 0.000 1.184 297 R CA 0.469 56.575 56.100 0.011 0.000 0.823 297 R CB -2.378 27.930 30.300 0.013 0.000 1.285 297 R HN 0.307 nan 8.270 nan 0.000 0.499 298 I N 1.623 122.195 120.570 0.003 0.000 2.352 298 I HA 0.042 3.874 4.170 -0.564 0.000 0.290 298 I C 1.107 177.230 176.117 0.010 0.000 1.036 298 I CA -0.075 61.228 61.300 0.004 0.000 1.336 298 I CB 0.920 38.914 38.000 -0.009 0.000 1.407 298 I HN 0.087 nan 8.210 nan 0.000 0.497 299 E N 7.453 127.671 120.200 0.030 0.000 2.417 299 E HA 0.056 4.068 4.350 -0.564 0.000 0.261 299 E C 0.472 177.093 176.600 0.035 0.000 1.000 299 E CA 0.142 56.565 56.400 0.038 0.000 0.919 299 E CB 0.549 30.294 29.700 0.075 0.000 0.955 299 E HN 0.656 nan 8.360 nan 0.000 0.455 300 I N 1.491 122.004 120.570 -0.095 0.000 4.026 300 I HA 0.151 3.982 4.170 -0.564 0.000 0.324 300 I C 0.973 176.734 176.117 -0.592 0.000 1.474 300 I CA -0.348 60.700 61.300 -0.421 0.000 1.107 300 I CB 0.249 38.034 38.000 -0.358 0.000 1.345 300 I HN 0.393 nan 8.210 nan 0.000 0.531 301 S N 2.094 117.684 115.700 -0.185 0.000 2.336 301 S HA 0.033 4.164 4.470 -0.564 0.000 0.214 301 S C 1.004 175.627 174.600 0.039 0.000 1.032 301 S CA 0.712 58.860 58.200 -0.087 0.000 1.001 301 S CB -0.194 63.008 63.200 0.003 0.000 0.953 301 S HN 0.571 nan 8.310 nan 0.000 0.430 302 R N 0.624 121.257 120.500 0.221 0.000 2.522 302 R HA 0.421 4.422 4.340 -0.564 0.000 0.273 302 R C -1.666 174.768 176.300 0.224 0.000 1.133 302 R CA -0.334 55.929 56.100 0.272 0.000 0.969 302 R CB 1.130 31.497 30.300 0.111 0.000 1.235 302 R HN 0.331 nan 8.270 nan 0.000 0.433 303 R N 1.752 122.297 120.500 0.076 0.000 2.537 303 R HA 0.237 4.238 4.340 -0.564 0.000 0.280 303 R C 0.861 177.093 176.300 -0.114 0.000 1.058 303 R CA 0.685 56.708 56.100 -0.127 0.000 1.057 303 R CB 0.870 30.854 30.300 -0.526 0.000 0.973 303 R HN 0.868 nan 8.270 nan 0.000 0.438 304 G N 1.465 110.216 108.800 -0.082 0.000 2.688 304 G HA2 -0.173 3.449 3.960 -0.564 0.000 0.211 304 G HA3 -0.173 3.449 3.960 -0.564 0.000 0.211 304 G C 0.257 175.090 174.900 -0.112 0.000 1.399 304 G CA 0.514 45.576 45.100 -0.065 0.000 0.901 304 G HN 0.730 nan 8.290 nan 0.000 0.555 305 N N -0.113 118.519 118.700 -0.114 0.000 2.483 305 N HA 0.698 5.100 4.740 -0.564 0.000 0.267 305 N C -0.401 175.009 175.510 -0.167 0.000 0.998 305 N CA 0.035 53.012 53.050 -0.121 0.000 0.918 305 N CB 1.599 40.047 38.487 -0.066 0.000 1.215 305 N HN 0.793 nan 8.380 nan 0.000 0.500 306 A N 1.536 124.209 122.820 -0.245 0.000 2.260 306 A HA 0.807 4.789 4.320 -0.564 0.000 0.308 306 A C 1.213 178.746 177.584 -0.085 0.000 1.254 306 A CA 0.050 51.904 52.037 -0.304 0.000 0.874 306 A CB -0.024 18.533 19.000 -0.738 0.000 1.153 306 A HN 1.113 nan 8.150 nan 0.000 0.527 307 G N 0.755 109.579 108.800 0.040 0.000 2.447 307 G HA2 0.211 3.833 3.960 -0.564 0.000 0.269 307 G HA3 0.211 3.833 3.960 -0.564 0.000 0.269 307 G C 0.019 175.010 174.900 0.151 0.000 1.455 307 G CA -0.300 44.845 45.100 0.075 0.000 1.061 307 G HN 0.757 nan 8.290 nan 0.000 0.545 308 D N -1.185 119.269 120.400 0.089 0.000 2.455 308 D HA -0.048 4.254 4.640 -0.564 0.000 0.241 308 D C 1.546 177.883 176.300 0.062 0.000 1.138 308 D CA -0.190 53.855 54.000 0.074 0.000 0.877 308 D CB 1.210 42.024 40.800 0.022 0.000 1.187 308 D HN 0.227 nan 8.370 nan 0.000 0.451 309 c N 4.192 122.819 118.600 0.046 0.000 2.425 309 c HA -0.081 4.151 4.570 -0.564 0.000 0.277 309 c C 1.796 175.753 174.090 -0.221 0.000 1.280 309 c CA 0.377 56.581 56.329 -0.208 0.000 1.744 309 c CB -0.888 41.589 42.510 -0.055 0.000 1.989 309 c HN 0.606 nan 8.230 nan 0.000 0.491 310 L N 1.670 122.837 121.223 -0.094 0.000 3.035 310 L HA 0.373 4.375 4.340 -0.564 0.000 0.232 310 L C 0.612 177.421 176.870 -0.102 0.000 1.341 310 L CA -0.296 54.482 54.840 -0.102 0.000 1.177 310 L CB -0.606 41.434 42.059 -0.032 0.000 1.555 310 L HN 0.325 nan 8.230 nan 0.000 0.473 311 A N 0.705 123.452 122.820 -0.122 0.000 2.301 311 A HA 0.555 4.537 4.320 -0.564 0.000 0.298 311 A C -0.257 177.257 177.584 -0.118 0.000 1.185 311 A CA -0.361 51.622 52.037 -0.090 0.000 0.830 311 A CB 0.616 19.581 19.000 -0.058 0.000 1.112 311 A HN 0.357 nan 8.150 nan 0.000 0.508 312 N N 2.437 121.082 118.700 -0.091 0.000 2.461 312 N HA 0.545 4.946 4.740 -0.564 0.000 0.284 312 N C -2.739 172.731 175.510 -0.066 0.000 1.049 312 N CA -0.974 52.018 53.050 -0.096 0.000 0.889 312 N CB 1.348 39.775 38.487 -0.100 0.000 1.365 312 N HN 0.519 nan 8.380 nan 0.000 0.499 313 P HA 0.395 nan 4.420 nan 0.000 0.272 313 P C -0.708 176.538 177.300 -0.091 0.000 1.230 313 P CA -0.593 62.460 63.100 -0.078 0.000 0.788 313 P CB 0.482 32.148 31.700 -0.057 0.000 0.949 314 A N 0.968 123.715 122.820 -0.122 0.000 2.332 314 A HA 0.344 4.326 4.320 -0.564 0.000 0.258 314 A C -0.067 177.462 177.584 -0.092 0.000 1.087 314 A CA -0.567 51.390 52.037 -0.134 0.000 0.802 314 A CB 0.349 19.228 19.000 -0.202 0.000 1.042 314 A HN 0.471 nan 8.150 nan 0.000 0.489 315 V N 2.569 122.450 119.914 -0.055 0.000 2.498 315 V HA 0.398 4.180 4.120 -0.564 0.000 0.279 315 V C -2.106 173.967 176.094 -0.037 0.000 1.048 315 V CA -1.721 60.566 62.300 -0.020 0.000 0.967 315 V CB 0.962 32.798 31.823 0.023 0.000 0.988 315 V HN 0.796 nan 8.190 nan 0.000 0.473 316 P HA 0.101 nan 4.420 nan 0.000 0.269 316 P C -1.186 176.175 177.300 0.103 0.000 1.263 316 P CA 0.010 63.078 63.100 -0.054 0.000 0.813 316 P CB -0.018 31.689 31.700 0.011 0.000 0.868 317 W N 4.709 125.947 121.300 -0.104 0.000 2.416 317 W HA 0.411 4.709 4.660 -0.603 0.000 0.318 317 W C 1.029 177.623 176.519 0.125 0.000 1.150 317 W CA -0.404 56.950 57.345 0.016 0.000 1.392 317 W CB 0.233 29.707 29.460 0.023 0.000 1.311 317 W HN 0.550 nan 8.180 nan 0.000 0.436 318 G N 3.618 112.428 108.800 0.017 0.000 2.418 318 G HA2 -0.292 3.330 3.960 -0.564 0.000 0.217 318 G HA3 -0.292 3.330 3.960 -0.564 0.000 0.217 318 G C 1.229 175.938 174.900 -0.318 0.000 1.158 318 G CA 0.809 45.857 45.100 -0.086 0.000 0.771 318 G HN 0.525 nan 8.290 nan 0.000 0.545 319 Q N 0.680 120.090 119.800 -0.651 0.000 2.226 319 Q HA -0.037 3.964 4.340 -0.564 0.000 0.204 319 Q C 2.710 178.247 176.000 -0.771 0.000 0.975 319 Q CA 1.171 56.624 55.803 -0.583 0.000 0.866 319 Q CB -1.057 27.487 28.738 -0.324 0.000 0.915 319 Q HN 0.445 nan 8.270 nan 0.000 0.440 320 G N 0.776 108.781 108.800 -1.325 0.000 2.469 320 G HA2 -0.235 3.387 3.960 -0.564 0.000 0.219 320 G HA3 -0.235 3.387 3.960 -0.564 0.000 0.219 320 G C 1.618 176.513 174.900 -0.008 0.000 1.150 320 G CA 1.153 45.844 45.100 -0.682 0.000 0.763 320 G HN 0.300 nan 8.290 nan 0.000 0.561 321 V N 0.735 120.652 119.914 0.005 0.000 2.343 321 V HA -0.136 3.646 4.120 -0.564 0.000 0.247 321 V C 2.790 178.823 176.094 -0.102 0.000 1.051 321 V CA 2.006 64.308 62.300 0.002 0.000 1.036 321 V CB -0.315 31.498 31.823 -0.017 0.000 0.654 321 V HN 0.335 nan 8.190 nan 0.000 0.451 322 E N -0.101 120.030 120.200 -0.115 0.000 2.106 322 E HA -0.114 3.898 4.350 -0.564 0.000 0.192 322 E C 2.179 178.708 176.600 -0.118 0.000 0.984 322 E CA 1.139 57.473 56.400 -0.110 0.000 0.806 322 E CB -0.205 29.440 29.700 -0.091 0.000 0.750 322 E HN 0.578 nan 8.360 nan 0.000 0.458 323 I N 1.314 121.818 120.570 -0.110 0.000 2.226 323 I HA -0.251 3.581 4.170 -0.564 0.000 0.245 323 I C 2.703 178.747 176.117 -0.122 0.000 1.100 323 I CA 1.179 62.416 61.300 -0.106 0.000 1.374 323 I CB -0.231 37.778 38.000 0.014 0.000 1.057 323 I HN 0.126 nan 8.210 nan 0.000 0.413 324 E N 1.547 121.695 120.200 -0.086 0.000 2.051 324 E HA -0.302 3.709 4.350 -0.564 0.000 0.192 324 E C 2.389 178.854 176.600 -0.226 0.000 0.991 324 E CA 1.319 57.606 56.400 -0.187 0.000 0.799 324 E CB -0.081 29.328 29.700 -0.486 0.000 0.748 324 E HN 0.329 nan 8.360 nan 0.000 0.449 325 R N 0.143 120.521 120.500 -0.204 0.000 2.081 325 R HA -0.146 3.855 4.340 -0.564 0.000 0.235 325 R C 2.284 178.503 176.300 -0.135 0.000 1.131 325 R CA 1.477 57.478 56.100 -0.165 0.000 0.960 325 R CB -0.350 29.870 30.300 -0.134 0.000 0.856 325 R HN 0.235 nan 8.270 nan 0.000 0.436 326 A N 0.976 123.709 122.820 -0.145 0.000 1.902 326 A HA -0.118 3.864 4.320 -0.564 0.000 0.217 326 A C 2.196 179.689 177.584 -0.151 0.000 1.181 326 A CA 1.228 53.179 52.037 -0.143 0.000 0.623 326 A CB -0.549 18.343 19.000 -0.180 0.000 0.818 326 A HN 0.351 nan 8.150 nan 0.000 0.443 327 L N -0.663 120.439 121.223 -0.200 0.000 2.012 327 L HA -0.215 3.787 4.340 -0.564 0.000 0.210 327 L C 2.452 179.215 176.870 -0.178 0.000 1.073 327 L CA 1.822 56.537 54.840 -0.209 0.000 0.748 327 L CB -0.379 41.533 42.059 -0.245 0.000 0.891 327 L HN 0.328 nan 8.230 nan 0.000 0.431 328 K N -0.541 119.752 120.400 -0.179 0.000 2.365 328 K HA -0.185 3.797 4.320 -0.564 0.000 0.199 328 K C 1.964 178.624 176.600 0.100 0.000 1.045 328 K CA 0.689 56.925 56.287 -0.085 0.000 0.962 328 K CB 0.000 32.434 32.500 -0.111 0.000 0.759 328 K HN 0.354 nan 8.250 nan 0.000 0.469 329 Q N 0.943 120.763 119.800 0.033 0.000 2.408 329 Q HA 0.033 4.034 4.340 -0.564 0.000 0.205 329 Q C -0.159 175.876 176.000 0.059 0.000 0.919 329 Q CA -0.018 55.806 55.803 0.035 0.000 0.932 329 Q CB 0.648 29.376 28.738 -0.017 0.000 1.058 329 Q HN -0.031 nan 8.270 nan 0.000 0.517 330 V N 2.565 122.536 119.914 0.095 0.000 2.694 330 V HA -0.088 3.694 4.120 -0.564 0.000 0.306 330 V C -0.219 175.911 176.094 0.061 0.000 1.054 330 V CA 0.922 63.268 62.300 0.077 0.000 1.161 330 V CB 1.048 32.928 31.823 0.097 0.000 0.916 330 V HN 0.347 nan 8.190 nan 0.000 0.490 331 Q N 3.623 123.426 119.800 0.005 0.000 2.290 331 Q HA 0.688 4.689 4.340 -0.564 0.000 0.269 331 Q C -1.017 174.960 176.000 -0.038 0.000 1.016 331 Q CA -0.464 55.319 55.803 -0.033 0.000 0.754 331 Q CB 2.356 31.074 28.738 -0.032 0.000 1.247 331 Q HN 0.733 nan 8.270 nan 0.000 0.451 332 V N -1.172 118.707 119.914 -0.058 0.000 3.188 332 V HA 0.601 4.383 4.120 -0.564 0.000 0.305 332 V C -1.118 174.942 176.094 -0.057 0.000 1.232 332 V CA -1.103 61.164 62.300 -0.055 0.000 1.043 332 V CB 2.275 34.052 31.823 -0.078 0.000 1.068 332 V HN 0.757 nan 8.190 nan 0.000 0.439 333 E N 0.493 120.672 120.200 -0.034 0.000 2.175 333 E HA 0.724 4.735 4.350 -0.564 0.000 0.278 333 E C -0.040 176.557 176.600 -0.005 0.000 0.969 333 E CA 0.053 56.438 56.400 -0.025 0.000 0.796 333 E CB 1.626 31.319 29.700 -0.011 0.000 1.104 333 E HN 1.207 nan 8.360 nan 0.000 0.395 334 G N 2.629 111.422 108.800 -0.012 0.000 3.222 334 G HA2 0.213 3.835 3.960 -0.564 0.000 0.263 334 G HA3 0.213 3.835 3.960 -0.564 0.000 0.263 334 G C 0.511 175.406 174.900 -0.008 0.000 1.312 334 G CA -0.634 44.478 45.100 0.020 0.000 0.934 334 G HN 0.565 nan 8.290 nan 0.000 0.577 335 L N 0.496 121.702 121.223 -0.028 0.000 2.131 335 L HA -0.028 3.974 4.340 -0.564 0.000 0.210 335 L C 2.546 179.338 176.870 -0.130 0.000 1.092 335 L CA 1.732 56.479 54.840 -0.156 0.000 0.759 335 L CB -0.238 41.621 42.059 -0.334 0.000 0.903 335 L HN 0.517 nan 8.230 nan 0.000 0.435 336 S N -0.802 114.856 115.700 -0.071 0.000 2.679 336 S HA 0.436 4.568 4.470 -0.564 0.000 0.233 336 S C 0.914 175.494 174.600 -0.034 0.000 0.951 336 S CA -0.026 58.146 58.200 -0.046 0.000 0.973 336 S CB -0.088 63.103 63.200 -0.016 0.000 0.778 336 S HN 0.584 nan 8.310 nan 0.000 0.477 337 G N 2.034 110.808 108.800 -0.043 0.000 2.527 337 G HA2 -0.232 3.389 3.960 -0.564 0.000 0.227 337 G HA3 -0.232 3.389 3.960 -0.564 0.000 0.227 337 G C -0.790 174.088 174.900 -0.036 0.000 1.291 337 G CA -0.565 44.515 45.100 -0.033 0.000 0.904 337 G HN 0.589 nan 8.290 nan 0.000 0.577 338 N N 0.301 118.982 118.700 -0.032 0.000 2.475 338 N HA 0.481 4.882 4.740 -0.564 0.000 0.267 338 N C -0.091 175.371 175.510 -0.079 0.000 1.169 338 N CA 0.032 53.051 53.050 -0.052 0.000 0.947 338 N CB 0.875 39.331 38.487 -0.052 0.000 1.061 338 N HN 0.521 nan 8.380 nan 0.000 0.466 339 I N 2.279 122.770 120.570 -0.131 0.000 2.339 339 I HA 0.337 4.168 4.170 -0.564 0.000 0.290 339 I C 0.013 175.922 176.117 -0.346 0.000 0.994 339 I CA -0.408 60.735 61.300 -0.261 0.000 1.191 339 I CB 1.065 38.934 38.000 -0.218 0.000 1.343 339 I HN 0.439 nan 8.210 nan 0.000 0.458 340 K N 5.985 126.066 120.400 -0.531 0.000 2.562 340 K HA 0.601 4.583 4.320 -0.564 0.000 0.267 340 K C -1.959 174.276 176.600 -0.609 0.000 0.938 340 K CA -0.571 55.461 56.287 -0.425 0.000 0.840 340 K CB 1.976 34.373 32.500 -0.173 0.000 1.390 340 K HN 0.283 nan 8.250 nan 0.000 0.428 341 F N 1.402 121.362 119.950 0.017 0.000 2.561 341 F HA 0.282 4.480 4.527 -0.547 0.000 0.321 341 F C 0.426 176.232 175.800 0.009 0.000 1.065 341 F CA -0.625 57.388 58.000 0.022 0.000 0.934 341 F CB 1.384 40.386 39.000 0.004 0.000 1.215 341 F HN 0.610 nan 8.300 nan 0.000 0.471 342 D N -0.344 120.184 120.400 0.214 0.000 2.478 342 D HA 0.136 4.438 4.640 -0.564 0.000 0.269 342 D C 0.746 177.089 176.300 0.071 0.000 1.232 342 D CA -0.519 53.545 54.000 0.107 0.000 1.059 342 D CB 0.217 41.062 40.800 0.075 0.000 1.104 342 D HN 0.704 nan 8.370 nan 0.000 0.566 343 Q N -1.322 118.484 119.800 0.009 0.000 2.437 343 Q HA -0.138 3.863 4.340 -0.564 0.000 0.210 343 Q C 0.588 176.540 176.000 -0.080 0.000 0.972 343 Q CA 1.054 56.832 55.803 -0.043 0.000 0.903 343 Q CB -0.418 28.287 28.738 -0.055 0.000 0.967 343 Q HN 0.363 nan 8.270 nan 0.000 0.486 344 N N 0.210 118.871 118.700 -0.065 0.000 2.251 344 N HA 0.130 4.531 4.740 -0.564 0.000 0.217 344 N C 0.250 175.718 175.510 -0.070 0.000 1.124 344 N CA 0.650 53.614 53.050 -0.144 0.000 0.843 344 N CB 0.571 38.931 38.487 -0.212 0.000 1.024 344 N HN 0.441 nan 8.380 nan 0.000 0.501 345 G N 0.599 109.407 108.800 0.013 0.000 2.160 345 G HA2 -0.259 3.362 3.960 -0.564 0.000 0.251 345 G HA3 -0.259 3.362 3.960 -0.564 0.000 0.251 345 G C -0.341 174.703 174.900 0.240 0.000 1.008 345 G CA 0.119 45.243 45.100 0.039 0.000 0.724 345 G HN 0.253 nan 8.290 nan 0.000 0.514 346 K N 0.488 121.056 120.400 0.279 0.000 2.156 346 K HA 0.393 4.375 4.320 -0.564 0.000 0.271 346 K C 0.776 177.588 176.600 0.354 0.000 0.995 346 K CA -0.879 55.591 56.287 0.305 0.000 0.890 346 K CB 1.006 33.633 32.500 0.211 0.000 1.073 346 K HN 0.148 nan 8.250 nan 0.000 0.454 347 R N 2.592 123.255 120.500 0.272 0.000 2.585 347 R HA 0.144 4.146 4.340 -0.564 0.000 0.275 347 R C 0.655 177.115 176.300 0.267 0.000 1.018 347 R CA 0.221 56.375 56.100 0.090 0.000 1.072 347 R CB -0.332 29.920 30.300 -0.080 0.000 0.953 347 R HN 0.685 nan 8.270 nan 0.000 0.419 348 I N -1.531 119.143 120.570 0.173 0.000 3.042 348 I HA 0.355 4.186 4.170 -0.564 0.000 0.310 348 I C 0.218 176.367 176.117 0.052 0.000 1.117 348 I CA -1.091 60.305 61.300 0.160 0.000 1.003 348 I CB 2.019 40.054 38.000 0.059 0.000 1.228 348 I HN 0.510 nan 8.210 nan 0.000 0.443 349 N N 1.185 119.820 118.700 -0.108 0.000 2.747 349 N HA -0.245 4.157 4.740 -0.564 0.000 0.249 349 N C -0.967 174.487 175.510 -0.094 0.000 1.107 349 N CA 1.511 54.476 53.050 -0.141 0.000 0.707 349 N CB -1.311 37.122 38.487 -0.089 0.000 1.054 349 N HN 0.790 nan 8.380 nan 0.000 0.555 350 Y N -2.814 117.469 120.300 -0.029 0.000 2.545 350 Y HA 0.846 5.059 4.550 -0.562 0.000 0.324 350 Y C 0.453 176.377 175.900 0.040 0.000 1.220 350 Y CA -0.803 57.291 58.100 -0.010 0.000 1.290 350 Y CB 0.858 39.323 38.460 0.009 0.000 1.355 350 Y HN -0.041 nan 8.280 nan 0.000 0.516 351 T N 2.322 117.040 114.554 0.272 0.000 2.886 351 T HA 0.560 4.571 4.350 -0.564 0.000 0.292 351 T C -0.919 173.991 174.700 0.350 0.000 1.012 351 T CA -0.551 61.686 62.100 0.229 0.000 0.982 351 T CB 0.944 69.839 68.868 0.045 0.000 1.018 351 T HN 0.570 nan 8.240 nan 0.000 0.451 352 I N 3.369 124.196 120.570 0.430 0.000 2.406 352 I HA 0.365 4.197 4.170 -0.564 0.000 0.290 352 I C -0.269 176.031 176.117 0.305 0.000 0.999 352 I CA -1.023 60.481 61.300 0.340 0.000 1.124 352 I CB 1.584 39.788 38.000 0.339 0.000 1.289 352 I HN 0.439 nan 8.210 nan 0.000 0.441 353 N N 6.486 125.311 118.700 0.209 0.000 2.499 353 N HA 0.356 4.758 4.740 -0.564 0.000 0.281 353 N C -0.570 174.990 175.510 0.082 0.000 1.098 353 N CA -0.348 52.797 53.050 0.158 0.000 0.979 353 N CB 1.405 39.957 38.487 0.108 0.000 1.121 353 N HN 0.318 nan 8.380 nan 0.000 0.466 354 I N 3.190 123.754 120.570 -0.009 0.000 2.331 354 I HA 0.312 4.143 4.170 -0.564 0.000 0.292 354 I C 0.252 176.212 176.117 -0.262 0.000 0.998 354 I CA -0.247 60.921 61.300 -0.219 0.000 1.267 354 I CB 0.380 38.214 38.000 -0.276 0.000 1.386 354 I HN 0.234 nan 8.210 nan 0.000 0.476 355 M N 5.690 125.022 119.600 -0.447 0.000 2.528 355 M HA 0.531 4.672 4.480 -0.564 0.000 0.321 355 M C -0.304 175.680 176.300 -0.526 0.000 1.153 355 M CA -0.587 54.462 55.300 -0.417 0.000 0.951 355 M CB 2.195 34.521 32.600 -0.456 0.000 1.705 355 M HN 0.445 nan 8.290 nan 0.000 0.451 356 E N 1.187 121.258 120.200 -0.215 0.000 2.288 356 E HA 0.486 4.497 4.350 -0.564 0.000 0.268 356 E C -1.405 175.272 176.600 0.130 0.000 0.885 356 E CA -1.094 55.252 56.400 -0.090 0.000 0.767 356 E CB 3.122 32.819 29.700 -0.006 0.000 1.220 356 E HN 0.423 nan 8.360 nan 0.000 0.427 357 L N 3.576 124.932 121.223 0.221 0.000 2.363 357 L HA 0.169 4.170 4.340 -0.564 0.000 0.286 357 L C -0.536 176.386 176.870 0.086 0.000 1.106 357 L CA 0.075 55.033 54.840 0.196 0.000 0.859 357 L CB -0.395 41.742 42.059 0.130 0.000 1.223 357 L HN 0.280 nan 8.230 nan 0.000 0.446 358 K N 1.959 122.407 120.400 0.080 0.000 2.148 358 K HA 0.340 4.321 4.320 -0.564 0.000 0.239 358 K C 1.426 178.054 176.600 0.048 0.000 1.018 358 K CA 0.325 56.643 56.287 0.051 0.000 0.923 358 K CB 0.731 33.261 32.500 0.049 0.000 1.117 358 K HN 0.668 nan 8.250 nan 0.000 0.477 359 T N -2.001 112.576 114.554 0.038 0.000 2.803 359 T HA -0.145 3.866 4.350 -0.564 0.000 0.269 359 T C 1.393 176.115 174.700 0.037 0.000 1.052 359 T CA 1.316 63.439 62.100 0.037 0.000 1.136 359 T CB -0.041 68.846 68.868 0.030 0.000 0.864 359 T HN 0.330 nan 8.240 nan 0.000 0.467 360 N N 1.945 120.667 118.700 0.037 0.000 2.354 360 N HA 0.249 4.651 4.740 -0.564 0.000 0.179 360 N C 0.919 176.452 175.510 0.039 0.000 1.021 360 N CA 1.058 54.129 53.050 0.035 0.000 0.887 360 N CB 0.344 38.851 38.487 0.033 0.000 0.974 360 N HN 0.798 nan 8.380 nan 0.000 0.437 361 G N -0.546 108.284 108.800 0.049 0.000 2.369 361 G HA2 0.009 3.631 3.960 -0.564 0.000 0.293 361 G HA3 0.009 3.631 3.960 -0.564 0.000 0.293 361 G C -3.101 171.851 174.900 0.086 0.000 1.301 361 G CA -0.958 44.175 45.100 0.055 0.000 0.913 361 G HN -0.108 nan 8.290 nan 0.000 0.540 362 P HA 0.354 nan 4.420 nan 0.000 0.268 362 P C -0.554 176.837 177.300 0.153 0.000 1.204 362 P CA 0.297 63.522 63.100 0.208 0.000 0.768 362 P CB 0.684 32.533 31.700 0.248 0.000 0.842 363 R N 1.577 122.157 120.500 0.134 0.000 2.725 363 R HA 0.370 4.372 4.340 -0.564 0.000 0.277 363 R C -0.093 176.238 176.300 0.051 0.000 0.987 363 R CA -1.064 55.087 56.100 0.084 0.000 0.901 363 R CB 2.467 32.804 30.300 0.062 0.000 1.207 363 R HN 0.391 nan 8.270 nan 0.000 0.463 364 K N 3.372 123.801 120.400 0.049 0.000 2.349 364 K HA 0.122 4.104 4.320 -0.564 0.000 0.288 364 K C 0.897 177.500 176.600 0.005 0.000 1.058 364 K CA -0.036 56.264 56.287 0.023 0.000 0.953 364 K CB 0.521 33.052 32.500 0.052 0.000 0.997 364 K HN 0.682 nan 8.250 nan 0.000 0.477 365 I N 0.503 121.049 120.570 -0.041 0.000 3.941 365 I HA 0.382 4.213 4.170 -0.564 0.000 0.321 365 I C 0.616 176.680 176.117 -0.088 0.000 1.284 365 I CA -0.219 61.049 61.300 -0.052 0.000 1.226 365 I CB 0.681 38.642 38.000 -0.066 0.000 1.045 365 I HN 0.657 nan 8.210 nan 0.000 0.420 366 G N 0.585 109.336 108.800 -0.081 0.000 2.321 366 G HA2 0.406 4.028 3.960 -0.564 0.000 0.296 366 G HA3 0.406 4.028 3.960 -0.564 0.000 0.296 366 G C -1.950 172.970 174.900 0.032 0.000 1.287 366 G CA -0.235 44.814 45.100 -0.084 0.000 0.846 366 G HN 0.349 nan 8.290 nan 0.000 0.508 367 Y N -2.810 117.459 120.300 -0.052 0.000 2.644 367 Y HA 0.851 5.062 4.550 -0.564 0.000 0.338 367 Y C -1.449 174.502 175.900 0.085 0.000 1.119 367 Y CA -2.349 55.765 58.100 0.023 0.000 1.060 367 Y CB 1.742 40.212 38.460 0.017 0.000 1.294 367 Y HN 0.839 nan 8.280 nan 0.000 0.472 368 W N 2.379 123.736 121.300 0.095 0.000 2.839 368 W HA 0.723 5.044 4.660 -0.565 0.000 0.334 368 W C -1.410 175.165 176.519 0.092 0.000 1.064 368 W CA -0.551 56.791 57.345 -0.004 0.000 1.236 368 W CB 2.198 31.660 29.460 0.005 0.000 1.405 368 W HN 0.892 nan 8.180 nan 0.000 0.478 369 S N 2.493 117.824 115.700 -0.615 0.000 2.632 369 S HA 0.396 4.527 4.470 -0.564 0.000 0.289 369 S C 0.390 174.095 174.600 -1.491 0.000 1.115 369 S CA -0.701 57.044 58.200 -0.757 0.000 0.889 369 S CB 2.118 65.127 63.200 -0.317 0.000 1.116 369 S HN 0.677 nan 8.310 nan 0.000 0.486 370 E N 0.284 119.818 120.200 -1.110 0.000 2.070 370 E HA -0.162 3.849 4.350 -0.564 0.000 0.197 370 E C 1.916 178.180 176.600 -0.560 0.000 1.004 370 E CA 1.544 57.464 56.400 -0.800 0.000 0.805 370 E CB -0.303 29.160 29.700 -0.395 0.000 0.744 370 E HN 0.481 nan 8.360 nan 0.000 0.451 371 V N 1.704 121.362 119.914 -0.427 0.000 2.453 371 V HA -0.151 3.630 4.120 -0.564 0.000 0.247 371 V C 0.839 176.768 176.094 -0.275 0.000 1.048 371 V CA 2.060 64.193 62.300 -0.277 0.000 1.049 371 V CB -0.049 31.656 31.823 -0.197 0.000 0.672 371 V HN 0.165 nan 8.190 nan 0.000 0.457 372 D N -1.466 118.728 120.400 -0.343 0.000 2.379 372 D HA 0.163 4.464 4.640 -0.564 0.000 0.208 372 D C 1.036 177.116 176.300 -0.366 0.000 1.065 372 D CA -0.072 53.756 54.000 -0.287 0.000 0.848 372 D CB 0.292 40.966 40.800 -0.210 0.000 0.949 372 D HN 0.283 nan 8.370 nan 0.000 0.509 373 K N 0.012 120.046 120.400 -0.610 0.000 1.844 373 K HA -0.266 3.716 4.320 -0.564 0.000 0.160 373 K C 0.364 176.682 176.600 -0.469 0.000 1.448 373 K CA 0.756 56.654 56.287 -0.648 0.000 0.446 373 K CB -1.503 30.915 32.500 -0.136 0.000 0.635 373 K HN 0.309 nan 8.250 nan 0.000 0.848 374 M N 1.897 121.436 119.600 -0.102 0.000 2.144 374 M HA 0.350 4.491 4.480 -0.564 0.000 0.356 374 M C -0.958 175.160 176.300 -0.304 0.000 1.217 374 M CA -0.421 54.797 55.300 -0.136 0.000 1.087 374 M CB 0.855 33.412 32.600 -0.071 0.000 1.609 374 M HN 0.206 nan 8.290 nan 0.000 0.467 375 V N 6.193 125.792 119.914 -0.525 0.000 2.444 375 V HA 0.351 4.132 4.120 -0.564 0.000 0.294 375 V C -0.362 175.473 176.094 -0.430 0.000 1.022 375 V CA -0.902 61.080 62.300 -0.530 0.000 0.850 375 V CB 1.544 32.877 31.823 -0.816 0.000 0.992 375 V HN 0.720 nan 8.190 nan 0.000 0.426 376 V N 6.227 126.000 119.914 -0.235 0.000 2.715 376 V HA 0.558 4.340 4.120 -0.564 0.000 0.299 376 V C 0.491 176.545 176.094 -0.066 0.000 1.054 376 V CA 1.170 63.379 62.300 -0.151 0.000 1.077 376 V CB 0.944 32.745 31.823 -0.037 0.000 0.972 376 V HN 1.218 nan 8.190 nan 0.000 0.484 377 T N 0.000 114.537 114.554 -0.028 0.000 3.816 377 T HA 0.000 4.012 4.350 -0.564 0.000 0.228 377 T CA 0.000 62.117 62.100 0.028 0.000 1.349 377 T CB 0.000 68.886 68.868 0.030 0.000 0.612 377 T HN 0.000 nan 8.240 nan 0.000 0.658