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 2a3y_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.308 175.328 -0.034 0.000 0.993 1 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 2 T N 1.669 116.271 114.554 0.080 0.000 2.841 2 T HA 0.251 4.602 4.350 0.000 0.000 0.283 2 T C -0.966 173.722 174.700 -0.021 0.000 1.000 2 T CA -0.709 61.403 62.100 0.019 0.000 0.977 2 T CB 1.593 70.525 68.868 0.105 0.000 0.979 2 T HN 0.686 nan 8.240 nan 0.000 0.446 3 D N 2.549 122.916 120.400 -0.054 0.000 2.347 3 D HA 0.214 4.854 4.640 0.000 0.000 0.235 3 D C 0.029 176.192 176.300 -0.227 0.000 1.149 3 D CA -0.619 53.321 54.000 -0.100 0.000 0.850 3 D CB 0.708 41.490 40.800 -0.030 0.000 1.061 3 D HN 0.132 nan 8.370 nan 0.000 0.487 4 L N 2.725 123.667 121.223 -0.468 0.000 2.741 4 L HA 0.213 4.553 4.340 0.000 0.000 0.237 4 L C 0.434 177.115 176.870 -0.316 0.000 1.178 4 L CA -0.011 54.406 54.840 -0.704 0.000 0.973 4 L CB -0.816 40.209 42.059 -1.724 0.000 1.255 4 L HN 0.259 nan 8.230 nan 0.000 0.498 5 S N 0.568 116.222 115.700 -0.076 0.000 2.626 5 S HA 0.275 4.745 4.470 0.000 0.000 0.303 5 S C 1.419 176.062 174.600 0.072 0.000 1.256 5 S CA 0.772 59.036 58.200 0.107 0.000 1.069 5 S CB -0.039 63.205 63.200 0.073 0.000 0.807 5 S HN 0.706 nan 8.310 nan 0.000 0.500 6 G N 2.918 111.783 108.800 0.108 0.000 2.153 6 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 6 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 6 G C -0.144 174.761 174.900 0.009 0.000 0.994 6 G CA 0.471 45.585 45.100 0.025 0.000 0.698 6 G HN 0.611 nan 8.290 nan 0.000 0.521 7 K N -0.769 119.682 120.400 0.085 0.000 2.395 7 K HA 0.774 5.094 4.320 0.000 0.000 0.247 7 K C -0.002 176.690 176.600 0.154 0.000 0.973 7 K CA -0.546 55.760 56.287 0.032 0.000 0.828 7 K CB 3.042 35.482 32.500 -0.100 0.000 1.272 7 K HN 0.594 nan 8.250 nan 0.000 0.439 8 V N -1.633 118.321 119.914 0.067 0.000 3.001 8 V HA 0.586 4.706 4.120 0.000 0.000 0.314 8 V C -0.947 175.155 176.094 0.015 0.000 1.099 8 V CA -1.103 61.288 62.300 0.152 0.000 0.989 8 V CB 1.122 33.097 31.823 0.253 0.000 1.040 8 V HN 0.491 nan 8.190 nan 0.000 0.434 9 F N 1.752 121.834 119.950 0.220 0.000 2.438 9 F HA 0.596 5.123 4.527 0.000 0.000 0.356 9 F C 0.437 176.216 175.800 -0.034 0.000 1.099 9 F CA -0.496 57.480 58.000 -0.041 0.000 1.185 9 F CB 1.400 40.338 39.000 -0.103 0.000 1.115 9 F HN 0.332 nan 8.300 nan 0.000 0.526 10 V N 5.306 125.221 119.914 0.002 0.000 2.370 10 V HA 0.255 4.375 4.120 0.000 0.000 0.279 10 V C -0.483 175.435 176.094 -0.293 0.000 1.029 10 V CA -0.781 61.505 62.300 -0.023 0.000 0.870 10 V CB 0.648 32.454 31.823 -0.029 0.000 0.984 10 V HN 0.414 nan 8.190 nan 0.000 0.451 11 F N 6.538 126.495 119.950 0.012 0.000 2.309 11 F HA 0.407 4.934 4.527 0.000 0.000 0.366 11 F C -1.667 174.017 175.800 -0.194 0.000 1.104 11 F CA -2.303 55.643 58.000 -0.090 0.000 1.179 11 F CB 1.111 40.119 39.000 0.015 0.000 1.437 11 F HN 0.394 nan 8.300 nan 0.000 0.528 12 P HA 0.015 nan 4.420 nan 0.000 0.241 12 P C -0.564 176.699 177.300 -0.061 0.000 1.191 12 P CA 0.481 63.471 63.100 -0.183 0.000 0.771 12 P CB 0.289 31.769 31.700 -0.366 0.000 0.929 13 R N -1.908 118.589 120.500 -0.005 0.000 2.710 13 R HA 0.469 4.810 4.340 0.000 0.000 0.270 13 R C -0.948 175.370 176.300 0.029 0.000 1.021 13 R CA -0.975 55.152 56.100 0.044 0.000 0.889 13 R CB 0.857 31.248 30.300 0.153 0.000 1.243 13 R HN -0.262 nan 8.270 nan 0.000 0.464 14 E N 1.508 121.710 120.200 0.004 0.000 2.344 14 E HA 0.291 4.641 4.350 0.000 0.000 0.270 14 E C -0.947 175.677 176.600 0.040 0.000 1.021 14 E CA 0.074 56.473 56.400 -0.001 0.000 0.887 14 E CB 0.703 30.394 29.700 -0.014 0.000 0.997 14 E HN 0.681 nan 8.360 nan 0.000 0.429 15 S N 1.951 117.678 115.700 0.045 0.000 2.615 15 S HA 0.157 4.627 4.470 0.000 0.000 0.269 15 S C -0.243 174.397 174.600 0.067 0.000 1.161 15 S CA -0.650 57.592 58.200 0.070 0.000 0.817 15 S CB 1.396 64.660 63.200 0.107 0.000 1.131 15 S HN 0.352 nan 8.310 nan 0.000 0.467 16 V N 0.551 120.522 119.914 0.094 0.000 3.590 16 V HA 0.240 4.361 4.120 0.000 0.000 0.265 16 V C 1.522 177.737 176.094 0.202 0.000 1.239 16 V CA 1.936 64.314 62.300 0.132 0.000 1.117 16 V CB 0.158 32.057 31.823 0.127 0.000 0.818 16 V HN 1.091 nan 8.190 nan 0.000 0.451 17 T N -1.328 113.337 114.554 0.185 0.000 2.954 17 T HA 0.168 4.519 4.350 0.000 0.000 0.252 17 T C 0.221 175.110 174.700 0.315 0.000 0.983 17 T CA -0.166 62.100 62.100 0.277 0.000 0.941 17 T CB -0.085 68.916 68.868 0.221 0.000 1.141 17 T HN 0.425 nan 8.240 nan 0.000 0.500 18 D N 3.751 124.277 120.400 0.210 0.000 2.401 18 D HA 0.247 4.887 4.640 0.000 0.000 0.254 18 D C 0.189 176.638 176.300 0.250 0.000 1.192 18 D CA 0.487 54.613 54.000 0.210 0.000 0.885 18 D CB 0.284 41.220 40.800 0.226 0.000 1.147 18 D HN 0.675 nan 8.370 nan 0.000 0.478 19 H N -1.550 117.569 119.070 0.081 0.000 2.981 19 H HA 0.540 5.096 4.556 0.000 0.000 0.327 19 H C -1.681 173.684 175.328 0.061 0.000 1.342 19 H CA -0.991 55.092 56.048 0.058 0.000 1.123 19 H CB 0.383 29.986 29.762 -0.265 0.000 1.851 19 H HN 0.046 nan 8.280 nan 0.000 0.531 20 V N 2.114 122.068 119.914 0.066 0.000 2.487 20 V HA 0.229 4.350 4.120 0.000 0.000 0.298 20 V C -0.297 175.794 176.094 -0.005 0.000 1.028 20 V CA -0.992 61.222 62.300 -0.143 0.000 0.860 20 V CB 1.503 33.036 31.823 -0.482 0.000 0.991 20 V HN 0.641 nan 8.190 nan 0.000 0.427 21 N N 3.841 122.554 118.700 0.021 0.000 2.472 21 N HA 0.450 5.191 4.740 0.000 0.000 0.277 21 N C -0.907 174.636 175.510 0.054 0.000 1.081 21 N CA -0.468 52.613 53.050 0.052 0.000 0.973 21 N CB 1.831 40.350 38.487 0.053 0.000 1.105 21 N HN 0.354 nan 8.380 nan 0.000 0.470 22 L N 3.215 124.462 121.223 0.040 0.000 2.272 22 L HA 0.490 4.830 4.340 0.000 0.000 0.289 22 L C -0.110 176.800 176.870 0.067 0.000 1.032 22 L CA -0.487 54.413 54.840 0.100 0.000 0.810 22 L CB 0.811 42.947 42.059 0.128 0.000 1.205 22 L HN 0.403 nan 8.230 nan 0.000 0.422 23 I N 2.637 123.257 120.570 0.084 0.000 2.321 23 I HA 0.413 4.584 4.170 0.000 0.000 0.291 23 I C 0.358 176.517 176.117 0.070 0.000 0.998 23 I CA -0.078 61.252 61.300 0.051 0.000 1.227 23 I CB 1.648 39.667 38.000 0.031 0.000 1.368 23 I HN 0.509 nan 8.210 nan 0.000 0.466 24 T N 6.276 120.867 114.554 0.062 0.000 2.876 24 T HA 0.559 4.909 4.350 0.000 0.000 0.289 24 T C -2.481 172.257 174.700 0.063 0.000 1.014 24 T CA -1.633 60.514 62.100 0.078 0.000 0.986 24 T CB 1.577 70.514 68.868 0.115 0.000 1.021 24 T HN 0.411 nan 8.240 nan 0.000 0.458 25 P HA 0.327 nan 4.420 nan 0.000 0.214 25 P C -0.866 176.476 177.300 0.071 0.000 1.826 25 P CA -0.420 62.714 63.100 0.058 0.000 0.977 25 P CB -0.390 31.340 31.700 0.049 0.000 1.930 26 L N 0.691 121.964 121.223 0.084 0.000 2.265 26 L HA 0.287 4.627 4.340 0.000 0.000 0.289 26 L C 0.964 177.890 176.870 0.094 0.000 1.033 26 L CA 0.262 55.166 54.840 0.105 0.000 0.814 26 L CB 0.950 43.097 42.059 0.148 0.000 1.203 26 L HN 0.002 nan 8.230 nan 0.000 0.423 27 E N 3.257 123.510 120.200 0.089 0.000 2.434 27 E HA 0.077 4.427 4.350 0.000 0.000 0.207 27 E C -0.380 176.269 176.600 0.080 0.000 0.929 27 E CA -0.011 56.434 56.400 0.073 0.000 1.001 27 E CB 0.568 30.302 29.700 0.057 0.000 1.016 27 E HN 0.567 nan 8.360 nan 0.000 0.502 28 K N 1.881 122.341 120.400 0.101 0.000 2.164 28 K HA 0.462 4.782 4.320 0.000 0.000 0.258 28 K C -2.905 173.791 176.600 0.160 0.000 0.951 28 K CA -2.214 54.141 56.287 0.113 0.000 0.844 28 K CB 1.322 33.888 32.500 0.110 0.000 1.099 28 K HN -0.342 nan 8.250 nan 0.000 0.435 29 P HA -0.022 nan 4.420 nan 0.000 0.267 29 P C -0.835 176.648 177.300 0.306 0.000 1.200 29 P CA -0.048 63.201 63.100 0.247 0.000 0.772 29 P CB 0.396 32.258 31.700 0.271 0.000 0.855 30 L N 2.573 123.945 121.223 0.248 0.000 2.276 30 L HA 0.233 4.573 4.340 0.000 0.000 0.286 30 L C 1.683 178.607 176.870 0.090 0.000 1.061 30 L CA 0.073 55.040 54.840 0.211 0.000 0.807 30 L CB 0.776 42.979 42.059 0.239 0.000 1.177 30 L HN 0.492 nan 8.230 nan 0.000 0.429 31 Q N 1.869 121.612 119.800 -0.095 0.000 2.259 31 Q HA 0.129 4.469 4.340 0.000 0.000 0.201 31 Q C -0.170 175.699 176.000 -0.218 0.000 0.938 31 Q CA 0.587 56.120 55.803 -0.451 0.000 0.872 31 Q CB 0.695 29.117 28.738 -0.527 0.000 0.971 31 Q HN 0.636 nan 8.270 nan 0.000 0.494 32 N N -0.374 118.317 118.700 -0.016 0.000 2.229 32 N HA 0.382 5.123 4.740 0.000 0.000 0.298 32 N C -1.367 174.294 175.510 0.251 0.000 1.114 32 N CA -0.362 52.687 53.050 -0.002 0.000 0.776 32 N CB 1.979 40.417 38.487 -0.081 0.000 1.501 32 N HN 0.078 nan 8.380 nan 0.000 0.474 33 F N -1.829 118.198 119.950 0.127 0.000 2.693 33 F HA 0.670 5.197 4.527 0.000 0.000 0.309 33 F C -1.294 174.591 175.800 0.142 0.000 1.129 33 F CA -0.641 57.452 58.000 0.155 0.000 0.948 33 F CB 1.459 40.552 39.000 0.155 0.000 1.315 33 F HN 0.141 nan 8.300 nan 0.000 0.447 34 T N 3.426 118.207 114.554 0.380 0.000 2.886 34 T HA 0.668 5.018 4.350 0.000 0.000 0.292 34 T C -1.820 173.232 174.700 0.586 0.000 1.012 34 T CA -0.471 61.813 62.100 0.306 0.000 0.982 34 T CB 1.710 70.650 68.868 0.121 0.000 1.018 34 T HN 0.841 nan 8.240 nan 0.000 0.451 35 L N 2.907 124.379 121.223 0.416 0.000 2.381 35 L HA 0.790 5.130 4.340 0.000 0.000 0.274 35 L C -1.371 175.647 176.870 0.247 0.000 0.988 35 L CA -0.238 54.777 54.840 0.292 0.000 0.824 35 L CB 0.960 43.051 42.059 0.054 0.000 1.263 35 L HN 0.810 nan 8.230 nan 0.000 0.410 36 c N 4.973 123.772 118.600 0.331 0.000 2.563 36 c HA 0.929 5.499 4.570 0.000 0.000 0.314 36 c C -0.691 173.495 174.090 0.161 0.000 1.199 36 c CA -0.713 55.702 56.329 0.143 0.000 1.564 36 c CB 0.831 43.579 42.510 0.396 0.000 2.173 36 c HN 0.814 nan 8.230 nan 0.000 0.485 37 F N -0.416 119.464 119.950 -0.117 0.000 2.807 37 F HA 0.699 5.226 4.527 0.000 0.000 0.316 37 F C -1.042 174.704 175.800 -0.091 0.000 1.162 37 F CA -1.236 56.701 58.000 -0.104 0.000 0.910 37 F CB 0.868 39.812 39.000 -0.092 0.000 1.314 37 F HN 0.361 nan 8.300 nan 0.000 0.454 38 R N 1.137 121.817 120.500 0.300 0.000 2.589 38 R HA 0.906 5.246 4.340 0.000 0.000 0.293 38 R C -1.208 175.466 176.300 0.623 0.000 0.963 38 R CA -1.056 55.306 56.100 0.436 0.000 0.905 38 R CB 1.976 32.554 30.300 0.464 0.000 1.144 38 R HN 1.006 nan 8.270 nan 0.000 0.459 39 A N 2.230 125.391 122.820 0.568 0.000 2.475 39 A HA 0.538 4.858 4.320 0.000 0.000 0.301 39 A C -2.016 175.703 177.584 0.226 0.000 1.059 39 A CA -0.487 51.847 52.037 0.495 0.000 0.710 39 A CB 1.590 20.908 19.000 0.530 0.000 1.288 39 A HN 0.626 nan 8.150 nan 0.000 0.408 40 Y N 1.335 121.580 120.300 -0.091 0.000 2.322 40 Y HA 0.672 5.222 4.550 0.000 0.000 0.324 40 Y C -0.436 175.343 175.900 -0.202 0.000 1.027 40 Y CA -1.029 56.803 58.100 -0.447 0.000 1.179 40 Y CB 1.617 39.249 38.460 -1.381 0.000 1.136 40 Y HN 0.866 nan 8.280 nan 0.000 0.449 41 S N 3.248 118.891 115.700 -0.095 0.000 2.546 41 S HA 0.487 4.957 4.470 0.000 0.000 0.274 41 S C -0.861 173.577 174.600 -0.271 0.000 1.121 41 S CA -0.580 57.412 58.200 -0.346 0.000 0.887 41 S CB 1.053 63.971 63.200 -0.470 0.000 1.094 41 S HN 0.668 nan 8.310 nan 0.000 0.474 42 D N 2.774 122.975 120.400 -0.330 0.000 2.501 42 D HA 0.231 4.871 4.640 0.000 0.000 0.226 42 D C 0.101 176.441 176.300 0.065 0.000 1.198 42 D CA -0.271 53.587 54.000 -0.235 0.000 0.830 42 D CB -0.358 40.216 40.800 -0.378 0.000 1.014 42 D HN 0.387 nan 8.370 nan 0.000 0.496 43 L N 0.492 121.730 121.223 0.025 0.000 2.416 43 L HA 0.166 4.506 4.340 0.000 0.000 0.272 43 L C 1.206 178.245 176.870 0.281 0.000 1.161 43 L CA -0.130 54.761 54.840 0.084 0.000 0.845 43 L CB 1.240 43.230 42.059 -0.115 0.000 1.119 43 L HN -0.000 nan 8.230 nan 0.000 0.464 44 S N 0.908 116.684 115.700 0.128 0.000 2.483 44 S HA 0.065 4.535 4.470 0.000 0.000 0.221 44 S C 0.691 175.255 174.600 -0.059 0.000 1.030 44 S CA -0.156 57.990 58.200 -0.089 0.000 0.925 44 S CB 0.177 63.287 63.200 -0.150 0.000 0.795 44 S HN 0.651 nan 8.310 nan 0.000 0.511 45 R N 1.476 121.986 120.500 0.017 0.000 2.726 45 R HA 0.631 4.971 4.340 0.000 0.000 0.272 45 R C 0.195 176.505 176.300 0.016 0.000 1.097 45 R CA -0.197 55.908 56.100 0.009 0.000 1.198 45 R CB 0.106 30.424 30.300 0.028 0.000 1.114 45 R HN 0.060 nan 8.270 nan 0.000 0.550 46 A N 0.939 123.723 122.820 -0.060 0.000 2.483 46 A HA 0.326 4.647 4.320 0.000 0.000 0.238 46 A C -0.787 176.709 177.584 -0.146 0.000 1.070 46 A CA -0.107 51.786 52.037 -0.240 0.000 0.770 46 A CB -0.305 18.595 19.000 -0.167 0.000 1.008 46 A HN 0.745 nan 8.150 nan 0.000 0.497 47 Y N -0.721 119.320 120.300 -0.432 0.000 2.581 47 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 47 Y C -0.182 175.531 175.900 -0.312 0.000 1.108 47 Y CA -0.812 57.136 58.100 -0.253 0.000 1.033 47 Y CB 0.761 39.198 38.460 -0.038 0.000 1.318 47 Y HN 0.572 nan 8.280 nan 0.000 0.459 48 S N 1.889 117.699 115.700 0.184 0.000 2.537 48 S HA 0.385 4.856 4.470 0.000 0.000 0.275 48 S C 0.175 174.897 174.600 0.204 0.000 1.272 48 S CA -0.570 57.780 58.200 0.249 0.000 1.050 48 S CB 0.484 63.828 63.200 0.240 0.000 0.961 48 S HN 0.705 nan 8.310 nan 0.000 0.496 49 L N 3.693 125.025 121.223 0.182 0.000 2.316 49 L HA 0.497 4.837 4.340 0.000 0.000 0.207 49 L C 0.011 176.830 176.870 -0.085 0.000 1.070 49 L CA 0.985 55.827 54.840 0.003 0.000 0.820 49 L CB -0.548 41.654 42.059 0.238 0.000 0.992 49 L HN 0.775 nan 8.230 nan 0.000 0.466 50 F N -0.111 119.801 119.950 -0.063 0.000 2.787 50 F HA 0.372 4.899 4.527 0.000 0.000 0.340 50 F C -0.420 175.417 175.800 0.063 0.000 1.232 50 F CA -0.628 57.341 58.000 -0.052 0.000 1.051 50 F CB 1.459 40.449 39.000 -0.015 0.000 1.330 50 F HN -0.256 nan 8.300 nan 0.000 0.522 51 S N 5.984 121.507 115.700 -0.296 0.000 2.498 51 S HA 0.558 5.028 4.470 0.000 0.000 0.317 51 S C -1.963 172.505 174.600 -0.221 0.000 1.090 51 S CA -0.310 57.805 58.200 -0.142 0.000 1.089 51 S CB 0.770 63.924 63.200 -0.077 0.000 0.997 51 S HN 0.608 nan 8.310 nan 0.000 0.470 52 Y N 5.335 125.523 120.300 -0.187 0.000 2.349 52 Y HA 0.608 5.158 4.550 0.000 0.000 0.324 52 Y C -1.183 174.708 175.900 -0.015 0.000 1.005 52 Y CA -0.894 57.129 58.100 -0.128 0.000 1.240 52 Y CB 0.801 39.235 38.460 -0.044 0.000 1.117 52 Y HN 0.686 nan 8.280 nan 0.000 0.463 53 N N 2.423 121.152 118.700 0.048 0.000 2.335 53 N HA 0.607 5.347 4.740 0.000 0.000 0.304 53 N C -0.682 174.904 175.510 0.126 0.000 1.135 53 N CA -0.378 52.744 53.050 0.120 0.000 0.817 53 N CB 2.052 40.606 38.487 0.110 0.000 1.294 53 N HN 0.674 nan 8.380 nan 0.000 0.497 54 T N -2.157 112.468 114.554 0.118 0.000 2.910 54 T HA 0.407 4.757 4.350 0.000 0.000 0.287 54 T C -0.138 174.385 174.700 -0.294 0.000 1.050 54 T CA -0.773 61.304 62.100 -0.038 0.000 1.011 54 T CB 1.024 69.876 68.868 -0.027 0.000 1.195 54 T HN 0.238 nan 8.240 nan 0.000 0.540 55 Q N 0.303 119.649 119.800 -0.758 0.000 2.247 55 Q HA 0.410 4.751 4.340 0.000 0.000 0.288 55 Q C 1.433 177.285 176.000 -0.247 0.000 1.079 55 Q CA 1.776 57.182 55.803 -0.662 0.000 0.932 55 Q CB -0.548 27.803 28.738 -0.645 0.000 1.133 55 Q HN 1.411 nan 8.270 nan 0.000 0.377 56 G N 4.142 112.859 108.800 -0.139 0.000 2.184 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 56 G C -0.224 174.664 174.900 -0.020 0.000 0.975 56 G CA 0.318 45.383 45.100 -0.059 0.000 0.642 56 G HN 0.563 nan 8.290 nan 0.000 0.536 57 R N 0.527 121.021 120.500 -0.010 0.000 2.422 57 R HA 0.395 4.735 4.340 0.000 0.000 0.307 57 R C -1.308 175.023 176.300 0.051 0.000 1.004 57 R CA -0.831 55.290 56.100 0.035 0.000 0.882 57 R CB 1.365 31.706 30.300 0.068 0.000 1.164 57 R HN 0.233 nan 8.270 nan 0.000 0.489 58 D N 1.731 122.152 120.400 0.035 0.000 2.304 58 D HA 0.073 4.713 4.640 0.000 0.000 0.247 58 D C 0.062 176.373 176.300 0.019 0.000 1.089 58 D CA 0.182 54.192 54.000 0.018 0.000 0.910 58 D CB 0.694 41.486 40.800 -0.013 0.000 1.199 58 D HN 0.364 nan 8.370 nan 0.000 0.426 59 N N 1.743 120.437 118.700 -0.010 0.000 2.727 59 N HA -0.229 4.511 4.740 0.000 0.000 0.249 59 N C 0.522 176.078 175.510 0.077 0.000 1.048 59 N CA 0.895 53.925 53.050 -0.034 0.000 0.714 59 N CB -0.974 37.398 38.487 -0.192 0.000 0.959 59 N HN 0.574 nan 8.380 nan 0.000 0.544 60 E N 0.101 120.383 120.200 0.136 0.000 2.072 60 E HA -0.007 4.343 4.350 0.000 0.000 0.191 60 E C 0.395 177.048 176.600 0.089 0.000 0.985 60 E CA 0.980 57.484 56.400 0.174 0.000 0.801 60 E CB 0.162 30.043 29.700 0.302 0.000 0.750 60 E HN 0.430 nan 8.360 nan 0.000 0.452 61 L N 0.406 121.684 121.223 0.092 0.000 2.541 61 L HA 0.482 4.822 4.340 0.000 0.000 0.266 61 L C -2.155 174.810 176.870 0.158 0.000 0.966 61 L CA -0.986 53.830 54.840 -0.041 0.000 0.871 61 L CB 1.517 43.248 42.059 -0.546 0.000 1.232 61 L HN 0.026 nan 8.230 nan 0.000 0.408 62 L N 5.797 127.161 121.223 0.235 0.000 2.438 62 L HA 0.792 5.132 4.340 0.000 0.000 0.270 62 L C -1.437 175.701 176.870 0.446 0.000 0.972 62 L CA -0.379 54.633 54.840 0.287 0.000 0.831 62 L CB 2.308 44.405 42.059 0.063 0.000 1.273 62 L HN 0.352 nan 8.230 nan 0.000 0.405 63 V N 5.520 125.733 119.914 0.497 0.000 2.370 63 V HA 0.426 4.546 4.120 0.000 0.000 0.279 63 V C -1.123 175.297 176.094 0.543 0.000 1.029 63 V CA -0.424 62.222 62.300 0.577 0.000 0.870 63 V CB 1.029 33.226 31.823 0.624 0.000 0.984 63 V HN 0.703 nan 8.190 nan 0.000 0.451 64 Y N 4.232 124.745 120.300 0.356 0.000 2.421 64 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 64 Y C -0.206 175.720 175.900 0.044 0.000 0.996 64 Y CA -1.279 56.937 58.100 0.194 0.000 1.046 64 Y CB 1.934 40.544 38.460 0.250 0.000 1.226 64 Y HN 0.612 nan 8.280 nan 0.000 0.445 65 K N 4.918 124.983 120.400 -0.558 0.000 2.299 65 K HA 0.248 4.568 4.320 0.000 0.000 0.268 65 K C 0.453 176.576 176.600 -0.796 0.000 1.075 65 K CA -0.156 55.689 56.287 -0.737 0.000 0.936 65 K CB 0.690 32.566 32.500 -1.039 0.000 1.228 65 K HN 0.707 nan 8.250 nan 0.000 0.454 66 E N 3.965 123.899 120.200 -0.443 0.000 2.072 66 E HA -0.135 4.216 4.350 0.000 0.000 0.191 66 E C 0.168 176.600 176.600 -0.281 0.000 0.985 66 E CA 1.210 57.459 56.400 -0.252 0.000 0.801 66 E CB -0.045 29.622 29.700 -0.054 0.000 0.750 66 E HN 0.692 nan 8.360 nan 0.000 0.452 67 R N -1.587 118.715 120.500 -0.329 0.000 2.752 67 R HA 0.355 4.695 4.340 0.000 0.000 0.277 67 R C -0.841 175.264 176.300 -0.325 0.000 1.024 67 R CA -0.761 55.169 56.100 -0.283 0.000 0.866 67 R CB 0.712 30.894 30.300 -0.197 0.000 1.278 67 R HN -0.195 nan 8.270 nan 0.000 0.473 68 V N 1.451 121.191 119.914 -0.291 0.000 2.584 68 V HA 0.179 4.299 4.120 0.000 0.000 0.303 68 V C 1.558 177.534 176.094 -0.197 0.000 1.035 68 V CA 2.030 64.185 62.300 -0.242 0.000 1.172 68 V CB 0.390 32.048 31.823 -0.276 0.000 0.896 68 V HN 1.095 nan 8.190 nan 0.000 0.486 69 G N 3.735 112.431 108.800 -0.174 0.000 2.148 69 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 69 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 69 G C -0.046 174.769 174.900 -0.141 0.000 0.981 69 G CA 0.311 45.358 45.100 -0.088 0.000 0.670 69 G HN 0.756 nan 8.290 nan 0.000 0.528 70 E N -0.603 119.392 120.200 -0.342 0.000 2.244 70 E HA 0.543 4.893 4.350 0.000 0.000 0.260 70 E C -1.346 174.939 176.600 -0.525 0.000 0.884 70 E CA -0.718 55.505 56.400 -0.296 0.000 0.777 70 E CB 1.377 30.956 29.700 -0.202 0.000 1.197 70 E HN 0.282 nan 8.360 nan 0.000 0.416 71 Y N 0.632 120.731 120.300 -0.334 0.000 2.364 71 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 71 Y C 0.196 175.883 175.900 -0.354 0.000 0.975 71 Y CA -0.611 57.200 58.100 -0.482 0.000 1.089 71 Y CB 2.169 40.003 38.460 -1.043 0.000 1.192 71 Y HN 0.294 nan 8.280 nan 0.000 0.454 72 S N 3.408 119.183 115.700 0.125 0.000 2.503 72 S HA 0.615 5.086 4.470 0.000 0.000 0.301 72 S C -1.533 173.403 174.600 0.559 0.000 1.087 72 S CA -0.627 57.747 58.200 0.290 0.000 1.042 72 S CB 1.362 64.724 63.200 0.269 0.000 1.043 72 S HN 0.507 nan 8.310 nan 0.000 0.489 73 L N 3.713 125.217 121.223 0.469 0.000 2.333 73 L HA 0.602 4.943 4.340 0.000 0.000 0.280 73 L C -1.907 175.043 176.870 0.134 0.000 1.004 73 L CA -0.352 54.715 54.840 0.378 0.000 0.820 73 L CB 0.621 42.815 42.059 0.226 0.000 1.247 73 L HN 0.583 nan 8.230 nan 0.000 0.416 74 Y N 5.698 126.072 120.300 0.124 0.000 2.330 74 Y HA 0.611 5.161 4.550 0.000 0.000 0.336 74 Y C -0.070 175.799 175.900 -0.052 0.000 1.036 74 Y CA -0.677 57.444 58.100 0.035 0.000 1.125 74 Y CB 1.468 39.944 38.460 0.028 0.000 1.194 74 Y HN 0.314 nan 8.280 nan 0.000 0.469 75 I N 2.509 123.060 120.570 -0.030 0.000 2.439 75 I HA 0.270 4.440 4.170 0.000 0.000 0.285 75 I C 0.636 176.603 176.117 -0.249 0.000 1.021 75 I CA -0.801 60.360 61.300 -0.232 0.000 1.091 75 I CB 1.182 38.806 38.000 -0.627 0.000 1.242 75 I HN 0.859 nan 8.210 nan 0.000 0.439 76 G N 6.670 115.383 108.800 -0.144 0.000 2.393 76 G HA2 -0.329 3.632 3.960 0.000 0.000 0.299 76 G HA3 -0.329 3.632 3.960 0.000 0.000 0.299 76 G C 1.002 175.845 174.900 -0.096 0.000 0.990 76 G CA 1.049 46.040 45.100 -0.182 0.000 1.118 76 G HN 0.899 nan 8.290 nan 0.000 0.513 77 R N -2.481 118.070 120.500 0.085 0.000 3.621 77 R HA -0.195 4.145 4.340 0.000 0.000 0.410 77 R C 0.910 177.396 176.300 0.310 0.000 0.541 77 R CA 1.818 58.041 56.100 0.205 0.000 1.518 77 R CB -1.490 28.910 30.300 0.166 0.000 2.022 77 R HN 0.756 nan 8.270 nan 0.000 0.356 78 H N 1.814 120.870 119.070 -0.024 0.000 2.547 78 H HA 0.356 4.912 4.556 0.000 0.000 0.362 78 H C 0.326 175.548 175.328 -0.176 0.000 1.181 78 H CA 0.015 56.012 56.048 -0.084 0.000 1.376 78 H CB 1.048 30.739 29.762 -0.118 0.000 1.488 78 H HN 0.166 nan 8.280 nan 0.000 0.583 79 K N 0.156 120.447 120.400 -0.182 0.000 2.477 79 K HA 0.559 4.879 4.320 0.000 0.000 0.255 79 K C -1.356 175.122 176.600 -0.204 0.000 0.952 79 K CA -0.890 55.136 56.287 -0.435 0.000 0.826 79 K CB 2.263 34.113 32.500 -1.082 0.000 1.331 79 K HN 0.382 nan 8.250 nan 0.000 0.437 80 V N -1.837 118.000 119.914 -0.127 0.000 3.001 80 V HA 0.728 4.848 4.120 0.000 0.000 0.314 80 V C -1.011 175.107 176.094 0.040 0.000 1.099 80 V CA -0.493 61.801 62.300 -0.011 0.000 0.989 80 V CB 1.836 33.701 31.823 0.070 0.000 1.040 80 V HN 0.899 nan 8.190 nan 0.000 0.434 81 T N 2.159 116.739 114.554 0.044 0.000 2.921 81 T HA 0.685 5.035 4.350 0.000 0.000 0.297 81 T C -0.503 174.218 174.700 0.036 0.000 1.013 81 T CA -0.349 61.775 62.100 0.040 0.000 0.990 81 T CB 1.692 70.555 68.868 -0.008 0.000 1.023 81 T HN 0.911 nan 8.240 nan 0.000 0.447 82 S N 1.941 117.644 115.700 0.006 0.000 2.542 82 S HA 0.599 5.069 4.470 0.000 0.000 0.293 82 S C -0.743 173.828 174.600 -0.048 0.000 1.089 82 S CA -0.957 57.237 58.200 -0.010 0.000 0.961 82 S CB 1.555 64.782 63.200 0.046 0.000 1.062 82 S HN 0.514 nan 8.310 nan 0.000 0.483 83 K N 0.994 121.375 120.400 -0.032 0.000 2.208 83 K HA 0.818 5.138 4.320 0.000 0.000 0.247 83 K C -1.301 175.292 176.600 -0.012 0.000 0.953 83 K CA -0.802 55.470 56.287 -0.024 0.000 0.837 83 K CB 2.092 34.572 32.500 -0.033 0.000 1.131 83 K HN 0.311 nan 8.250 nan 0.000 0.431 84 V N 2.782 122.705 119.914 0.014 0.000 3.048 84 V HA 0.384 4.504 4.120 0.000 0.000 0.303 84 V C -1.347 174.761 176.094 0.024 0.000 1.214 84 V CA -0.915 61.395 62.300 0.016 0.000 0.984 84 V CB 1.934 33.777 31.823 0.033 0.000 1.054 84 V HN 0.642 nan 8.190 nan 0.000 0.430 85 I N 4.706 125.284 120.570 0.013 0.000 2.517 85 I HA 0.381 4.551 4.170 0.000 0.000 0.285 85 I C 0.241 176.385 176.117 0.046 0.000 1.106 85 I CA 0.630 61.943 61.300 0.022 0.000 1.402 85 I CB 0.438 38.445 38.000 0.013 0.000 1.399 85 I HN 0.633 nan 8.210 nan 0.000 0.535 86 E N 5.703 125.942 120.200 0.064 0.000 2.343 86 E HA 0.376 4.726 4.350 0.000 0.000 0.278 86 E C -1.135 175.532 176.600 0.112 0.000 0.910 86 E CA -0.989 55.469 56.400 0.097 0.000 0.757 86 E CB 2.137 31.922 29.700 0.140 0.000 1.218 86 E HN 0.410 nan 8.360 nan 0.000 0.435 87 K N 1.496 121.966 120.400 0.118 0.000 2.202 87 K HA 0.373 4.693 4.320 0.000 0.000 0.264 87 K C -0.862 175.865 176.600 0.212 0.000 1.010 87 K CA -0.153 56.214 56.287 0.133 0.000 0.940 87 K CB 0.710 33.264 32.500 0.090 0.000 0.983 87 K HN 0.308 nan 8.250 nan 0.000 0.475 88 F N 2.646 122.624 119.950 0.046 0.000 2.574 88 F HA 0.385 4.912 4.527 0.000 0.000 0.313 88 F C -2.370 173.457 175.800 0.045 0.000 1.130 88 F CA -2.050 55.981 58.000 0.051 0.000 0.936 88 F CB 1.100 40.120 39.000 0.033 0.000 1.219 88 F HN 0.375 nan 8.300 nan 0.000 0.445 89 P HA 0.741 nan 4.420 nan 0.000 0.277 89 P C -1.702 175.540 177.300 -0.096 0.000 1.240 89 P CA -0.581 62.122 63.100 -0.662 0.000 0.798 89 P CB 1.531 32.821 31.700 -0.683 0.000 0.979 90 A N 2.068 124.925 122.820 0.062 0.000 2.547 90 A HA 0.633 4.953 4.320 0.000 0.000 0.297 90 A C -2.976 174.617 177.584 0.016 0.000 1.056 90 A CA -1.399 50.668 52.037 0.050 0.000 0.688 90 A CB 0.781 19.817 19.000 0.060 0.000 1.282 90 A HN 0.357 nan 8.150 nan 0.000 0.400 91 P HA 0.340 nan 4.420 nan 0.000 0.267 91 P C -0.643 176.677 177.300 0.033 0.000 1.200 91 P CA -0.008 62.866 63.100 -0.376 0.000 0.772 91 P CB 0.888 32.293 31.700 -0.492 0.000 0.855 92 V N 2.499 122.512 119.914 0.165 0.000 2.888 92 V HA 0.336 4.457 4.120 0.000 0.000 0.309 92 V C -1.332 174.930 176.094 0.280 0.000 1.114 92 V CA -0.670 61.763 62.300 0.221 0.000 0.940 92 V CB 1.992 33.948 31.823 0.222 0.000 1.021 92 V HN 0.616 nan 8.190 nan 0.000 0.426 93 H N 6.349 125.504 119.070 0.143 0.000 2.476 93 H HA 0.581 5.137 4.556 0.000 0.000 0.328 93 H C -1.290 173.984 175.328 -0.090 0.000 1.073 93 H CA -0.396 55.710 56.048 0.097 0.000 1.229 93 H CB 1.490 31.416 29.762 0.272 0.000 1.432 93 H HN 0.594 nan 8.280 nan 0.000 0.477 94 I N 5.243 125.400 120.570 -0.688 0.000 2.436 94 I HA 0.196 4.366 4.170 0.000 0.000 0.289 94 I C -0.451 175.264 176.117 -0.670 0.000 1.010 94 I CA -0.515 60.409 61.300 -0.626 0.000 1.098 94 I CB 1.546 39.111 38.000 -0.724 0.000 1.266 94 I HN 0.462 nan 8.210 nan 0.000 0.434 95 c N 5.505 123.957 118.600 -0.248 0.000 2.507 95 c HA 0.758 5.328 4.570 0.000 0.000 0.319 95 c C -0.265 173.821 174.090 -0.006 0.000 1.208 95 c CA -0.675 55.590 56.329 -0.108 0.000 1.619 95 c CB 1.844 44.331 42.510 -0.040 0.000 2.230 95 c HN 0.572 nan 8.230 nan 0.000 0.492 96 V N 4.000 123.874 119.914 -0.066 0.000 2.686 96 V HA 0.827 4.947 4.120 0.000 0.000 0.306 96 V C -0.371 175.623 176.094 -0.166 0.000 1.065 96 V CA 0.099 62.254 62.300 -0.241 0.000 0.894 96 V CB 2.256 33.738 31.823 -0.569 0.000 1.004 96 V HN 1.077 nan 8.190 nan 0.000 0.424 97 S N 5.397 120.954 115.700 -0.239 0.000 2.566 97 S HA 0.858 5.328 4.470 0.000 0.000 0.298 97 S C -1.396 172.960 174.600 -0.407 0.000 1.083 97 S CA -0.670 57.315 58.200 -0.358 0.000 0.978 97 S CB 1.984 65.057 63.200 -0.212 0.000 1.073 97 S HN 1.202 nan 8.310 nan 0.000 0.491 98 W N 1.418 122.183 121.300 -0.892 0.000 3.138 98 W HA 0.610 5.270 4.660 0.000 0.000 0.331 98 W C -1.603 174.673 176.519 -0.406 0.000 1.166 98 W CA -0.427 56.559 57.345 -0.598 0.000 1.212 98 W CB 1.470 30.582 29.460 -0.580 0.000 1.399 98 W HN 0.925 nan 8.180 nan 0.000 0.514 99 E N 3.812 123.323 120.200 -1.148 0.000 2.216 99 E HA 0.236 4.586 4.350 0.000 0.000 0.260 99 E C 0.110 175.875 176.600 -1.392 0.000 0.880 99 E CA -0.109 55.702 56.400 -0.981 0.000 0.765 99 E CB 2.304 31.686 29.700 -0.530 0.000 1.174 99 E HN 0.432 nan 8.360 nan 0.000 0.417 100 S N 2.812 117.698 115.700 -1.357 0.000 2.356 100 S HA -0.194 4.276 4.470 0.000 0.000 0.223 100 S C 1.865 176.191 174.600 -0.456 0.000 1.032 100 S CA 2.295 59.896 58.200 -0.998 0.000 1.005 100 S CB -0.218 62.586 63.200 -0.660 0.000 0.867 100 S HN 0.657 nan 8.310 nan 0.000 0.449 101 S N 1.049 116.533 115.700 -0.360 0.000 2.383 101 S HA -0.113 4.357 4.470 0.000 0.000 0.229 101 S C 1.975 176.483 174.600 -0.153 0.000 1.030 101 S CA 1.749 59.837 58.200 -0.187 0.000 1.002 101 S CB -0.789 62.320 63.200 -0.151 0.000 0.829 101 S HN 0.763 nan 8.310 nan 0.000 0.467 102 S N -0.491 115.080 115.700 -0.215 0.000 2.505 102 S HA 0.508 4.979 4.470 0.000 0.000 0.216 102 S C 1.701 176.224 174.600 -0.129 0.000 1.018 102 S CA 0.597 58.709 58.200 -0.148 0.000 0.911 102 S CB -0.255 62.857 63.200 -0.148 0.000 0.818 102 S HN 1.526 nan 8.310 nan 0.000 0.497 103 G N 1.559 110.220 108.800 -0.232 0.000 2.184 103 G HA2 -0.210 3.751 3.960 0.000 0.000 0.264 103 G HA3 -0.210 3.751 3.960 0.000 0.000 0.264 103 G C 0.057 174.941 174.900 -0.027 0.000 0.975 103 G CA 0.251 45.311 45.100 -0.067 0.000 0.642 103 G HN 0.517 nan 8.290 nan 0.000 0.536 104 I N 1.645 122.113 120.570 -0.170 0.000 2.533 104 I HA 0.473 4.643 4.170 0.000 0.000 0.284 104 I C 0.941 177.038 176.117 -0.034 0.000 1.109 104 I CA 0.120 61.377 61.300 -0.070 0.000 1.412 104 I CB 0.705 38.648 38.000 -0.095 0.000 1.396 104 I HN 0.380 nan 8.210 nan 0.000 0.543 105 A N 7.181 130.058 122.820 0.096 0.000 2.288 105 A HA 0.565 4.885 4.320 0.000 0.000 0.320 105 A C -0.127 177.445 177.584 -0.019 0.000 1.217 105 A CA -0.614 51.467 52.037 0.072 0.000 0.840 105 A CB 0.617 19.692 19.000 0.125 0.000 1.179 105 A HN 0.742 nan 8.150 nan 0.000 0.504 106 E N 1.797 121.954 120.200 -0.073 0.000 2.145 106 E HA 0.390 4.741 4.350 0.000 0.000 0.262 106 E C -1.637 174.938 176.600 -0.041 0.000 0.883 106 E CA -0.174 56.212 56.400 -0.024 0.000 0.748 106 E CB 1.470 31.252 29.700 0.137 0.000 1.140 106 E HN 0.563 nan 8.360 nan 0.000 0.417 107 F N 1.980 121.901 119.950 -0.048 0.000 2.394 107 F HA 0.350 4.878 4.527 0.001 0.000 0.340 107 F C -0.435 175.261 175.800 -0.173 0.000 1.105 107 F CA -0.211 57.758 58.000 -0.051 0.000 1.124 107 F CB 0.720 39.660 39.000 -0.101 0.000 1.145 107 F HN 0.389 nan 8.300 nan 0.000 0.505 108 W N 5.691 127.011 121.300 0.034 0.000 2.619 108 W HA 0.576 5.237 4.660 0.001 0.000 0.327 108 W C -1.308 175.130 176.519 -0.137 0.000 1.027 108 W CA -0.616 56.693 57.345 -0.060 0.000 1.233 108 W CB 1.184 30.600 29.460 -0.074 0.000 1.370 108 W HN 0.018 nan 8.180 nan 0.000 0.453 109 I N 4.865 125.429 120.570 -0.009 0.000 2.382 109 I HA 0.161 4.331 4.170 0.000 0.000 0.286 109 I C 0.099 176.124 176.117 -0.152 0.000 1.002 109 I CA -1.089 60.131 61.300 -0.134 0.000 1.135 109 I CB 1.174 39.047 38.000 -0.210 0.000 1.288 109 I HN 0.562 nan 8.210 nan 0.000 0.448 110 N N 5.060 123.620 118.700 -0.233 0.000 2.727 110 N HA -0.210 4.530 4.740 0.000 0.000 0.249 110 N C 1.113 175.975 175.510 -1.081 0.000 1.048 110 N CA 1.223 53.849 53.050 -0.706 0.000 0.714 110 N CB -1.082 37.225 38.487 -0.300 0.000 0.959 110 N HN 1.123 nan 8.380 nan 0.000 0.544 111 G N -2.234 106.188 108.800 -0.630 0.000 2.155 111 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 111 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 111 G C 0.104 175.097 174.900 0.156 0.000 0.983 111 G CA 0.837 45.822 45.100 -0.191 0.000 0.676 111 G HN 0.537 nan 8.290 nan 0.000 0.528 112 T N 3.104 117.703 114.554 0.075 0.000 2.779 112 T HA 0.580 4.931 4.350 0.000 0.000 0.280 112 T C -2.423 172.168 174.700 -0.183 0.000 0.987 112 T CA -0.966 61.136 62.100 0.003 0.000 0.966 112 T CB 2.811 71.640 68.868 -0.065 0.000 0.933 112 T HN 0.127 nan 8.240 nan 0.000 0.442 113 P HA 0.255 nan 4.420 nan 0.000 0.276 113 P C -0.353 176.621 177.300 -0.543 0.000 1.235 113 P CA -0.381 62.055 63.100 -1.107 0.000 0.772 113 P CB 0.726 31.570 31.700 -1.426 0.000 0.871 114 L N 2.739 123.702 121.223 -0.433 0.000 2.469 114 L HA 0.322 4.662 4.340 0.000 0.000 0.253 114 L C 0.736 177.486 176.870 -0.201 0.000 1.143 114 L CA -1.364 53.344 54.840 -0.220 0.000 0.804 114 L CB 0.322 42.320 42.059 -0.101 0.000 1.214 114 L HN 0.110 nan 8.230 nan 0.000 0.476 115 V N 1.091 120.937 119.914 -0.113 0.000 2.599 115 V HA -0.021 4.099 4.120 0.000 0.000 0.300 115 V C 0.520 176.582 176.094 -0.053 0.000 1.034 115 V CA -0.180 62.068 62.300 -0.085 0.000 1.115 115 V CB 0.156 31.948 31.823 -0.052 0.000 0.934 115 V HN 0.599 nan 8.190 nan 0.000 0.485 116 K N 4.466 124.828 120.400 -0.064 0.000 2.436 116 K HA 0.246 4.566 4.320 0.000 0.000 0.275 116 K C -0.060 176.544 176.600 0.007 0.000 0.999 116 K CA -0.030 56.239 56.287 -0.031 0.000 0.980 116 K CB 0.395 32.869 32.500 -0.043 0.000 0.919 116 K HN 0.509 nan 8.250 nan 0.000 0.484 117 K N 0.487 120.911 120.400 0.040 0.000 2.433 117 K HA 0.579 4.899 4.320 0.000 0.000 0.252 117 K C -0.392 176.252 176.600 0.072 0.000 1.015 117 K CA -0.974 55.346 56.287 0.055 0.000 0.860 117 K CB 2.203 34.750 32.500 0.079 0.000 1.359 117 K HN 0.775 nan 8.250 nan 0.000 0.452 118 G N 0.804 109.653 108.800 0.080 0.000 2.638 118 G HA2 0.733 4.693 3.960 0.000 0.000 0.302 118 G HA3 0.733 4.693 3.960 0.000 0.000 0.302 118 G C -1.209 173.775 174.900 0.140 0.000 1.365 118 G CA -0.715 44.452 45.100 0.112 0.000 0.987 118 G HN 0.517 nan 8.290 nan 0.000 0.495 119 L N -1.153 120.207 121.223 0.229 0.000 2.582 119 L HA 0.755 5.095 4.340 0.000 0.000 0.257 119 L C 0.251 177.311 176.870 0.318 0.000 0.974 119 L CA -1.361 53.605 54.840 0.210 0.000 0.851 119 L CB 1.930 44.067 42.059 0.129 0.000 1.424 119 L HN 0.585 nan 8.230 nan 0.000 0.412 120 R N 0.624 121.233 120.500 0.182 0.000 3.416 120 R HA -0.190 4.151 4.340 0.000 0.000 0.263 120 R C -0.041 176.514 176.300 0.425 0.000 1.053 120 R CA 1.087 57.295 56.100 0.180 0.000 0.705 120 R CB -1.397 28.893 30.300 -0.015 0.000 1.124 120 R HN 0.956 nan 8.270 nan 0.000 0.444 121 Q N 0.274 120.236 119.800 0.269 0.000 2.263 121 Q HA 0.159 4.500 4.340 0.000 0.000 0.289 121 Q C 1.345 177.465 176.000 0.199 0.000 1.061 121 Q CA 1.565 57.474 55.803 0.178 0.000 0.927 121 Q CB 0.283 29.077 28.738 0.093 0.000 1.154 121 Q HN 0.486 nan 8.270 nan 0.000 0.378 122 G N 2.865 111.764 108.800 0.166 0.000 2.199 122 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 122 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 122 G C -0.335 174.790 174.900 0.374 0.000 0.982 122 G CA 0.292 45.519 45.100 0.212 0.000 0.632 122 G HN 0.721 nan 8.290 nan 0.000 0.529 123 Y N 0.389 120.875 120.300 0.309 0.000 2.379 123 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 123 Y C -0.260 175.938 175.900 0.496 0.000 1.238 123 Y CA -0.774 57.556 58.100 0.384 0.000 1.405 123 Y CB 0.363 38.995 38.460 0.286 0.000 1.310 123 Y HN 0.021 nan 8.280 nan 0.000 0.569 124 F N 4.416 124.078 119.950 -0.481 0.000 2.493 124 F HA 0.347 4.875 4.527 0.000 0.000 0.329 124 F C -0.407 175.005 175.800 -0.647 0.000 1.126 124 F CA -1.100 56.730 58.000 -0.284 0.000 0.937 124 F CB 1.392 40.290 39.000 -0.170 0.000 1.146 124 F HN 0.348 nan 8.300 nan 0.000 0.442 125 V N 3.764 123.647 119.914 -0.050 0.000 2.572 125 V HA 0.273 4.393 4.120 0.000 0.000 0.291 125 V C 0.236 176.388 176.094 0.096 0.000 1.039 125 V CA -0.303 62.009 62.300 0.019 0.000 1.055 125 V CB 0.945 32.778 31.823 0.016 0.000 0.969 125 V HN 0.754 nan 8.190 nan 0.000 0.482 126 E N 5.088 125.368 120.200 0.135 0.000 2.415 126 E HA 0.487 4.837 4.350 0.000 0.000 0.262 126 E C 0.307 177.046 176.600 0.232 0.000 1.038 126 E CA 0.872 57.361 56.400 0.148 0.000 0.921 126 E CB 1.161 30.937 29.700 0.127 0.000 0.950 126 E HN 1.105 nan 8.360 nan 0.000 0.438 127 A N 3.079 125.993 122.820 0.157 0.000 2.336 127 A HA 0.386 4.706 4.320 0.000 0.000 0.291 127 A C -0.485 177.144 177.584 0.075 0.000 1.266 127 A CA -0.280 51.849 52.037 0.153 0.000 0.891 127 A CB 0.376 19.451 19.000 0.125 0.000 1.366 127 A HN 0.637 nan 8.150 nan 0.000 0.507 128 Q N -1.424 118.411 119.800 0.058 0.000 2.453 128 Q HA -0.112 4.228 4.340 0.000 0.000 0.330 128 Q C -2.285 173.744 176.000 0.048 0.000 1.417 128 Q CA 0.993 56.824 55.803 0.046 0.000 0.902 128 Q CB -2.089 26.675 28.738 0.043 0.000 1.154 128 Q HN 0.666 nan 8.270 nan 0.000 0.395 129 P HA 0.349 nan 4.420 nan 0.000 0.278 129 P C -0.385 176.822 177.300 -0.156 0.000 1.258 129 P CA -0.430 62.497 63.100 -0.288 0.000 0.811 129 P CB 0.954 31.963 31.700 -1.152 0.000 1.063 130 K N 1.147 121.437 120.400 -0.184 0.000 2.265 130 K HA 0.528 4.848 4.320 0.000 0.000 0.267 130 K C -0.521 175.916 176.600 -0.273 0.000 0.994 130 K CA -0.323 55.785 56.287 -0.298 0.000 0.860 130 K CB 0.358 32.565 32.500 -0.488 0.000 1.099 130 K HN 0.390 nan 8.250 nan 0.000 0.448 131 I N 4.572 125.002 120.570 -0.233 0.000 2.389 131 I HA 0.339 4.509 4.170 0.000 0.000 0.288 131 I C -0.785 175.204 176.117 -0.214 0.000 0.999 131 I CA -1.167 59.967 61.300 -0.277 0.000 1.129 131 I CB 1.665 39.528 38.000 -0.228 0.000 1.288 131 I HN 0.281 nan 8.210 nan 0.000 0.444 132 V N 6.572 126.331 119.914 -0.259 0.000 2.789 132 V HA 0.617 4.737 4.120 0.000 0.000 0.311 132 V C -1.464 174.487 176.094 -0.239 0.000 1.073 132 V CA -0.621 61.580 62.300 -0.164 0.000 0.921 132 V CB 2.146 33.928 31.823 -0.068 0.000 1.009 132 V HN 0.481 nan 8.190 nan 0.000 0.426 133 L N 4.991 126.118 121.223 -0.161 0.000 2.334 133 L HA 0.970 5.310 4.340 0.000 0.000 0.275 133 L C 1.238 177.893 176.870 -0.357 0.000 1.036 133 L CA 1.291 56.000 54.840 -0.218 0.000 0.807 133 L CB 1.139 43.182 42.059 -0.025 0.000 1.231 133 L HN 1.263 nan 8.230 nan 0.000 0.438 134 G N 1.244 109.625 108.800 -0.699 0.000 2.284 134 G HA2 -0.161 3.799 3.960 0.000 0.000 0.230 134 G HA3 -0.161 3.799 3.960 0.000 0.000 0.230 134 G C 0.249 174.887 174.900 -0.437 0.000 1.021 134 G CA -0.223 44.329 45.100 -0.913 0.000 0.619 134 G HN 0.476 nan 8.290 nan 0.000 0.510 135 Q N -0.109 119.428 119.800 -0.438 0.000 2.456 135 Q HA 0.557 4.897 4.340 0.000 0.000 0.283 135 Q C -1.253 174.591 176.000 -0.260 0.000 1.084 135 Q CA -0.779 54.734 55.803 -0.484 0.000 0.801 135 Q CB 1.938 29.907 28.738 -1.282 0.000 1.434 135 Q HN 0.300 nan 8.270 nan 0.000 0.419 136 E N 1.787 121.957 120.200 -0.051 0.000 2.174 136 E HA 0.187 4.537 4.350 0.000 0.000 0.282 136 E C -0.934 175.786 176.600 0.201 0.000 0.992 136 E CA -0.266 56.175 56.400 0.068 0.000 0.803 136 E CB 0.969 30.736 29.700 0.112 0.000 1.090 136 E HN 0.417 nan 8.360 nan 0.000 0.396 137 Q N 2.631 122.528 119.800 0.162 0.000 2.288 137 Q HA 0.143 4.484 4.340 0.000 0.000 0.254 137 Q C -0.282 175.737 176.000 0.031 0.000 0.932 137 Q CA -0.159 55.736 55.803 0.154 0.000 0.902 137 Q CB 1.007 29.797 28.738 0.087 0.000 1.203 137 Q HN 0.373 nan 8.270 nan 0.000 0.415 138 D N -0.058 120.331 120.400 -0.018 0.000 2.469 138 D HA 0.063 4.703 4.640 0.000 0.000 0.213 138 D C -0.011 176.262 176.300 -0.044 0.000 1.135 138 D CA 0.387 54.364 54.000 -0.038 0.000 0.834 138 D CB 0.760 41.536 40.800 -0.040 0.000 1.009 138 D HN 0.475 nan 8.370 nan 0.000 0.507 139 S N -0.952 114.709 115.700 -0.066 0.000 2.740 139 S HA 0.323 4.793 4.470 0.000 0.000 0.300 139 S C -0.654 173.957 174.600 0.018 0.000 1.147 139 S CA -0.771 57.407 58.200 -0.036 0.000 0.871 139 S CB 1.325 64.475 63.200 -0.084 0.000 1.173 139 S HN -0.032 nan 8.310 nan 0.000 0.510 140 Y N 1.634 121.878 120.300 -0.094 0.000 2.517 140 Y HA 0.446 4.996 4.550 0.000 0.000 0.341 140 Y C 1.350 177.189 175.900 -0.102 0.000 1.247 140 Y CA 0.287 58.336 58.100 -0.085 0.000 1.774 140 Y CB -0.788 37.633 38.460 -0.066 0.000 1.641 140 Y HN 1.268 nan 8.280 nan 0.000 0.457 141 G N 2.029 110.679 108.800 -0.249 0.000 2.179 141 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 141 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 141 G C 0.327 175.021 174.900 -0.344 0.000 0.990 141 G CA -0.172 44.756 45.100 -0.287 0.000 0.646 141 G HN 1.253 nan 8.290 nan 0.000 0.517 142 G N -1.143 107.358 108.800 -0.498 0.000 2.694 142 G HA2 0.651 4.611 3.960 0.000 0.000 0.246 142 G HA3 0.651 4.611 3.960 0.000 0.000 0.246 142 G C 0.063 174.437 174.900 -0.876 0.000 1.205 142 G CA 0.514 44.977 45.100 -1.062 0.000 0.891 142 G HN 1.204 nan 8.290 nan 0.000 0.515 143 K N -0.227 119.767 120.400 -0.677 0.000 3.653 143 K HA -0.157 4.163 4.320 0.000 0.000 0.275 143 K C -0.653 175.814 176.600 -0.222 0.000 0.962 143 K CA -0.064 56.018 56.287 -0.341 0.000 0.773 143 K CB -1.443 30.948 32.500 -0.183 0.000 1.463 143 K HN 0.250 nan 8.250 nan 0.000 0.450 144 F N 0.533 120.441 119.950 -0.070 0.000 2.375 144 F HA 0.401 4.928 4.527 0.000 0.000 0.313 144 F C 1.016 176.800 175.800 -0.028 0.000 1.176 144 F CA -0.831 57.131 58.000 -0.063 0.000 1.142 144 F CB 0.594 39.544 39.000 -0.083 0.000 1.275 144 F HN 0.201 nan 8.300 nan 0.000 0.544 145 D N 0.088 120.617 120.400 0.215 0.000 2.602 145 D HA 0.178 4.818 4.640 0.000 0.000 0.245 145 D C 0.784 177.143 176.300 0.098 0.000 1.325 145 D CA -0.469 53.603 54.000 0.121 0.000 0.952 145 D CB 1.053 41.910 40.800 0.096 0.000 1.317 145 D HN 0.482 nan 8.370 nan 0.000 0.577 146 R N 1.927 122.475 120.500 0.081 0.000 2.117 146 R HA -0.151 4.189 4.340 0.000 0.000 0.243 146 R C 1.431 177.760 176.300 0.050 0.000 1.143 146 R CA 1.937 58.071 56.100 0.058 0.000 0.968 146 R CB -0.017 30.314 30.300 0.052 0.000 0.863 146 R HN 0.466 nan 8.270 nan 0.000 0.444 147 S N -0.625 115.111 115.700 0.060 0.000 2.555 147 S HA -0.074 4.397 4.470 0.000 0.000 0.230 147 S C 1.248 175.903 174.600 0.092 0.000 0.978 147 S CA 0.588 58.826 58.200 0.063 0.000 0.934 147 S CB 0.204 63.441 63.200 0.061 0.000 0.766 147 S HN 0.463 nan 8.310 nan 0.000 0.533 148 Q N 1.466 121.332 119.800 0.110 0.000 2.189 148 Q HA 0.228 4.568 4.340 0.000 0.000 0.223 148 Q C 0.087 176.163 176.000 0.127 0.000 0.828 148 Q CA -0.102 55.799 55.803 0.163 0.000 0.967 148 Q CB 0.967 29.845 28.738 0.232 0.000 1.139 148 Q HN 0.689 nan 8.270 nan 0.000 0.497 149 S N 0.149 115.882 115.700 0.055 0.000 2.572 149 S HA 0.207 4.677 4.470 0.000 0.000 0.279 149 S C -0.380 174.204 174.600 -0.026 0.000 1.341 149 S CA -0.641 57.550 58.200 -0.015 0.000 1.043 149 S CB 0.557 63.732 63.200 -0.042 0.000 0.887 149 S HN 0.247 nan 8.310 nan 0.000 0.516 150 F N 2.954 122.741 119.950 -0.273 0.000 2.405 150 F HA 0.572 5.099 4.527 0.000 0.000 0.355 150 F C -0.798 174.788 175.800 -0.356 0.000 1.121 150 F CA -0.867 56.899 58.000 -0.390 0.000 1.112 150 F CB 0.744 39.480 39.000 -0.441 0.000 1.126 150 F HN 0.441 nan 8.300 nan 0.000 0.481 151 V N 7.033 126.355 119.914 -0.987 0.000 2.384 151 V HA 0.892 5.012 4.120 0.000 0.000 0.287 151 V C 0.287 175.742 176.094 -1.065 0.000 1.020 151 V CA 0.235 62.109 62.300 -0.710 0.000 0.850 151 V CB 0.388 31.969 31.823 -0.405 0.000 0.987 151 V HN 1.190 nan 8.190 nan 0.000 0.436 152 G N 4.965 113.366 108.800 -0.665 0.000 2.288 152 G HA2 0.116 4.076 3.960 0.000 0.000 0.227 152 G HA3 0.116 4.076 3.960 0.000 0.000 0.227 152 G C -1.285 173.725 174.900 0.183 0.000 1.339 152 G CA -0.707 44.133 45.100 -0.434 0.000 1.057 152 G HN 0.558 nan 8.290 nan 0.000 0.470 153 E N -0.456 119.993 120.200 0.415 0.000 2.248 153 E HA 0.681 5.031 4.350 0.000 0.000 0.267 153 E C -1.030 176.028 176.600 0.763 0.000 0.877 153 E CA -0.610 56.168 56.400 0.631 0.000 0.759 153 E CB 2.725 32.793 29.700 0.613 0.000 1.182 153 E HN 0.439 nan 8.360 nan 0.000 0.418 154 I N 1.675 122.639 120.570 0.656 0.000 2.533 154 I HA 0.581 4.751 4.170 0.000 0.000 0.290 154 I C 0.065 176.336 176.117 0.257 0.000 1.056 154 I CA -0.510 61.043 61.300 0.422 0.000 1.057 154 I CB 2.135 40.263 38.000 0.213 0.000 1.240 154 I HN 0.625 nan 8.210 nan 0.000 0.423 155 G N 2.251 111.052 108.800 0.002 0.000 2.727 155 G HA2 0.419 4.379 3.960 0.000 0.000 0.289 155 G HA3 0.419 4.379 3.960 0.000 0.000 0.289 155 G C -1.071 173.217 174.900 -1.019 0.000 1.418 155 G CA -0.466 44.277 45.100 -0.595 0.000 0.818 155 G HN 0.539 nan 8.290 nan 0.000 0.486 156 D N -0.791 118.544 120.400 -1.775 0.000 2.697 156 D HA -0.142 4.499 4.640 0.000 0.000 0.235 156 D C 0.069 175.952 176.300 -0.695 0.000 1.167 156 D CA 0.592 53.968 54.000 -1.040 0.000 0.656 156 D CB -0.518 40.168 40.800 -0.191 0.000 1.025 156 D HN 0.287 nan 8.370 nan 0.000 0.419 157 L N 0.821 121.407 121.223 -1.062 0.000 2.276 157 L HA 0.469 4.809 4.340 0.000 0.000 0.286 157 L C -0.863 175.722 176.870 -0.475 0.000 1.061 157 L CA -0.500 54.119 54.840 -0.368 0.000 0.807 157 L CB 0.366 42.335 42.059 -0.149 0.000 1.177 157 L HN 0.039 nan 8.230 nan 0.000 0.429 158 Y N 5.100 125.374 120.300 -0.042 0.000 2.504 158 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 158 Y C -0.096 175.542 175.900 -0.436 0.000 1.023 158 Y CA -0.662 57.223 58.100 -0.358 0.000 1.020 158 Y CB 2.148 40.168 38.460 -0.733 0.000 1.282 158 Y HN 0.594 nan 8.280 nan 0.000 0.454 159 M N 3.538 122.931 119.600 -0.345 0.000 2.267 159 M HA 0.438 4.919 4.480 0.000 0.000 0.289 159 M C -2.120 174.088 176.300 -0.153 0.000 1.043 159 M CA -0.329 54.902 55.300 -0.115 0.000 0.928 159 M CB 1.850 34.472 32.600 0.037 0.000 1.613 159 M HN 0.707 nan 8.290 nan 0.000 0.450 160 W N 2.698 124.107 121.300 0.180 0.000 2.639 160 W HA 0.279 4.939 4.660 0.000 0.000 0.347 160 W C 0.150 176.770 176.519 0.167 0.000 1.067 160 W CA -0.469 56.963 57.345 0.145 0.000 1.218 160 W CB 1.438 30.952 29.460 0.090 0.000 1.393 160 W HN 0.658 nan 8.180 nan 0.000 0.557 161 D N 0.052 120.668 120.400 0.359 0.000 2.413 161 D HA 0.021 4.662 4.640 0.000 0.000 0.237 161 D C 0.159 176.583 176.300 0.207 0.000 1.171 161 D CA 0.098 54.261 54.000 0.272 0.000 0.839 161 D CB -0.155 40.768 40.800 0.204 0.000 0.950 161 D HN 0.160 nan 8.370 nan 0.000 0.499 162 S N -1.886 113.938 115.700 0.206 0.000 2.651 162 S HA 0.554 5.024 4.470 0.000 0.000 0.279 162 S C -0.725 173.866 174.600 -0.015 0.000 1.148 162 S CA -0.963 57.275 58.200 0.063 0.000 0.837 162 S CB 1.692 64.907 63.200 0.026 0.000 1.138 162 S HN -0.086 nan 8.310 nan 0.000 0.478 163 V N 2.354 122.205 119.914 -0.106 0.000 2.353 163 V HA 0.319 4.439 4.120 0.000 0.000 0.264 163 V C -0.429 175.533 176.094 -0.219 0.000 1.049 163 V CA -0.547 61.651 62.300 -0.169 0.000 0.896 163 V CB 0.223 31.938 31.823 -0.180 0.000 1.025 163 V HN 0.722 nan 8.190 nan 0.000 0.475 164 L N 9.947 130.980 121.223 -0.317 0.000 2.455 164 L HA 0.273 4.613 4.340 0.000 0.000 0.272 164 L C -1.494 175.166 176.870 -0.351 0.000 1.174 164 L CA -0.739 53.843 54.840 -0.430 0.000 0.869 164 L CB 0.149 41.812 42.059 -0.659 0.000 1.130 164 L HN 0.448 nan 8.230 nan 0.000 0.474 165 P HA 0.189 nan 4.420 nan 0.000 0.274 165 P C -2.296 174.795 177.300 -0.347 0.000 1.256 165 P CA -1.485 61.470 63.100 -0.242 0.000 0.795 165 P CB 0.116 31.707 31.700 -0.181 0.000 1.038 166 P HA -0.191 nan 4.420 nan 0.000 0.216 166 P C 1.184 178.253 177.300 -0.383 0.000 1.150 166 P CA 1.681 64.501 63.100 -0.466 0.000 0.843 166 P CB -0.063 31.572 31.700 -0.109 0.000 0.787 167 E N -0.702 119.354 120.200 -0.241 0.000 2.077 167 E HA -0.170 4.180 4.350 0.000 0.000 0.193 167 E C 1.779 178.240 176.600 -0.231 0.000 0.989 167 E CA 1.159 57.446 56.400 -0.189 0.000 0.800 167 E CB -0.951 28.667 29.700 -0.136 0.000 0.746 167 E HN 0.264 nan 8.360 nan 0.000 0.452 168 N N 0.361 118.886 118.700 -0.292 0.000 2.270 168 N HA -0.069 4.671 4.740 0.000 0.000 0.181 168 N C 1.571 176.849 175.510 -0.387 0.000 1.016 168 N CA 0.702 53.551 53.050 -0.335 0.000 0.870 168 N CB -0.055 38.186 38.487 -0.411 0.000 0.979 168 N HN 0.140 nan 8.380 nan 0.000 0.431 169 I N 0.562 120.841 120.570 -0.486 0.000 2.179 169 I HA -0.183 3.987 4.170 0.000 0.000 0.242 169 I C 1.947 177.899 176.117 -0.274 0.000 1.088 169 I CA 0.821 61.821 61.300 -0.501 0.000 1.357 169 I CB -0.880 36.517 38.000 -1.005 0.000 1.051 169 I HN 0.064 nan 8.210 nan 0.000 0.409 170 L N 0.552 121.623 121.223 -0.253 0.000 2.083 170 L HA -0.155 4.185 4.340 0.000 0.000 0.209 170 L C 2.714 179.541 176.870 -0.071 0.000 1.083 170 L CA 1.498 56.293 54.840 -0.075 0.000 0.752 170 L CB -0.806 41.218 42.059 -0.058 0.000 0.899 170 L HN 0.113 nan 8.230 nan 0.000 0.433 171 S N -0.708 114.916 115.700 -0.127 0.000 2.370 171 S HA -0.222 4.249 4.470 0.000 0.000 0.226 171 S C 2.168 176.698 174.600 -0.116 0.000 1.033 171 S CA 1.183 59.311 58.200 -0.120 0.000 1.011 171 S CB -0.470 62.652 63.200 -0.130 0.000 0.852 171 S HN 0.539 nan 8.310 nan 0.000 0.457 172 A N 0.674 123.434 122.820 -0.101 0.000 1.877 172 A HA -0.148 4.172 4.320 0.000 0.000 0.216 172 A C 1.992 179.482 177.584 -0.157 0.000 1.186 172 A CA 1.787 53.811 52.037 -0.022 0.000 0.620 172 A CB -1.016 18.070 19.000 0.144 0.000 0.822 172 A HN 0.587 nan 8.150 nan 0.000 0.443 173 Y N 0.491 120.515 120.300 -0.460 0.000 2.145 173 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 173 Y C 2.101 177.760 175.900 -0.401 0.000 1.145 173 Y CA 2.234 59.847 58.100 -0.812 0.000 1.148 173 Y CB -0.571 37.625 38.460 -0.439 0.000 0.981 173 Y HN 0.425 nan 8.280 nan 0.000 0.507 174 Q N -0.455 119.087 119.800 -0.430 0.000 2.365 174 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 174 Q C 1.059 176.900 176.000 -0.264 0.000 0.929 174 Q CA 0.535 56.081 55.803 -0.430 0.000 0.948 174 Q CB 0.129 28.707 28.738 -0.266 0.000 1.043 174 Q HN 0.719 nan 8.270 nan 0.000 0.505 175 G N 0.092 108.766 108.800 -0.209 0.000 2.144 175 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 175 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 175 G C 0.236 175.094 174.900 -0.070 0.000 0.988 175 G CA 0.236 45.265 45.100 -0.118 0.000 0.659 175 G HN 0.284 nan 8.290 nan 0.000 0.522 176 T N 2.158 116.663 114.554 -0.081 0.000 3.514 176 T HA 0.480 4.831 4.350 0.000 0.000 0.259 176 T C -2.318 172.336 174.700 -0.077 0.000 1.466 176 T CA -0.802 61.261 62.100 -0.062 0.000 1.562 176 T CB 2.108 70.941 68.868 -0.058 0.000 0.924 176 T HN 0.331 nan 8.240 nan 0.000 0.678 177 P HA 0.267 nan 4.420 nan 0.000 0.271 177 P C -0.246 177.012 177.300 -0.070 0.000 1.218 177 P CA -0.676 62.339 63.100 -0.143 0.000 0.780 177 P CB 0.885 32.308 31.700 -0.461 0.000 0.901 178 L N 5.027 126.270 121.223 0.034 0.000 2.416 178 L HA 0.229 4.569 4.340 0.000 0.000 0.272 178 L C -1.837 175.205 176.870 0.287 0.000 1.161 178 L CA -1.130 53.784 54.840 0.123 0.000 0.845 178 L CB -0.949 41.146 42.059 0.060 0.000 1.119 178 L HN 0.302 nan 8.230 nan 0.000 0.464 179 P HA 0.089 nan 4.420 nan 0.000 0.264 179 P C -1.116 176.319 177.300 0.224 0.000 1.183 179 P CA 0.087 63.287 63.100 0.166 0.000 0.763 179 P CB 0.552 32.324 31.700 0.120 0.000 0.807 180 A N 3.011 125.831 122.820 -0.000 0.000 2.337 180 A HA 0.430 4.750 4.320 0.000 0.000 0.329 180 A C 0.817 178.341 177.584 -0.101 0.000 1.146 180 A CA -0.522 51.302 52.037 -0.355 0.000 0.800 180 A CB 0.666 19.059 19.000 -1.013 0.000 1.220 180 A HN 0.590 nan 8.150 nan 0.000 0.472 181 N N 1.475 120.161 118.700 -0.024 0.000 2.325 181 N HA 0.053 4.793 4.740 0.000 0.000 0.182 181 N C 0.690 176.230 175.510 0.051 0.000 1.088 181 N CA 0.738 53.816 53.050 0.047 0.000 0.879 181 N CB -0.187 38.361 38.487 0.101 0.000 0.983 181 N HN 0.578 nan 8.380 nan 0.000 0.471 182 I N -0.949 119.644 120.570 0.038 0.000 2.729 182 I HA 0.155 4.326 4.170 0.000 0.000 0.256 182 I C -0.347 175.814 176.117 0.074 0.000 1.115 182 I CA 0.369 61.719 61.300 0.083 0.000 1.446 182 I CB 0.248 38.329 38.000 0.135 0.000 1.176 182 I HN -0.031 nan 8.210 nan 0.000 0.446 183 L N 0.776 122.014 121.223 0.025 0.000 2.464 183 L HA 0.491 4.831 4.340 0.000 0.000 0.266 183 L C -1.260 175.600 176.870 -0.018 0.000 0.965 183 L CA -0.302 54.569 54.840 0.051 0.000 0.833 183 L CB 1.691 43.824 42.059 0.123 0.000 1.296 183 L HN -0.018 nan 8.230 nan 0.000 0.405 184 D N 1.822 122.235 120.400 0.022 0.000 2.855 184 D HA 0.068 4.709 4.640 0.000 0.000 0.241 184 D C 0.248 176.558 176.300 0.017 0.000 1.277 184 D CA -0.386 53.635 54.000 0.035 0.000 0.918 184 D CB 1.481 42.340 40.800 0.098 0.000 1.462 184 D HN 0.632 nan 8.370 nan 0.000 0.559 185 W N 2.843 123.862 121.300 -0.469 0.000 2.387 185 W HA -0.165 4.495 4.660 0.001 0.000 0.272 185 W C 0.859 177.310 176.519 -0.114 0.000 1.224 185 W CA 0.764 57.891 57.345 -0.363 0.000 1.210 185 W CB 0.549 29.644 29.460 -0.609 0.000 1.125 185 W HN 0.519 nan 8.180 nan 0.000 0.572 186 Q N -0.317 119.542 119.800 0.099 0.000 2.425 186 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 186 Q C 0.530 176.554 176.000 0.041 0.000 0.933 186 Q CA 0.847 56.690 55.803 0.067 0.000 0.939 186 Q CB 0.388 29.215 28.738 0.149 0.000 1.044 186 Q HN 0.123 nan 8.270 nan 0.000 0.513 187 A N 0.136 122.974 122.820 0.031 0.000 3.474 187 A HA 0.366 4.686 4.320 0.000 0.000 0.251 187 A C -1.283 176.342 177.584 0.068 0.000 1.062 187 A CA -0.542 51.532 52.037 0.061 0.000 0.945 187 A CB -0.047 18.905 19.000 -0.080 0.000 1.296 187 A HN 0.175 nan 8.150 nan 0.000 0.592 188 L N 1.018 122.276 121.223 0.058 0.000 2.292 188 L HA 0.490 4.830 4.340 0.000 0.000 0.284 188 L C -0.654 176.336 176.870 0.200 0.000 1.065 188 L CA -0.094 54.813 54.840 0.111 0.000 0.806 188 L CB 0.931 43.005 42.059 0.025 0.000 1.175 188 L HN 0.435 nan 8.230 nan 0.000 0.431 189 N N 4.854 123.658 118.700 0.173 0.000 2.457 189 N HA 0.346 5.086 4.740 0.000 0.000 0.250 189 N C -1.406 174.196 175.510 0.154 0.000 0.982 189 N CA -0.121 52.987 53.050 0.097 0.000 0.941 189 N CB 1.203 39.726 38.487 0.060 0.000 1.120 189 N HN 0.547 nan 8.380 nan 0.000 0.505 190 Y N -0.974 119.346 120.300 0.034 0.000 2.615 190 Y HA 0.624 5.175 4.550 0.001 0.000 0.341 190 Y C -0.985 174.907 175.900 -0.014 0.000 1.089 190 Y CA -1.209 56.907 58.100 0.026 0.000 1.049 190 Y CB 1.371 39.889 38.460 0.097 0.000 1.296 190 Y HN 0.168 nan 8.280 nan 0.000 0.470 191 E N 2.543 122.793 120.200 0.084 0.000 2.244 191 E HA 0.434 4.784 4.350 0.000 0.000 0.260 191 E C -1.303 175.301 176.600 0.008 0.000 0.884 191 E CA -0.615 55.779 56.400 -0.011 0.000 0.777 191 E CB 2.492 32.165 29.700 -0.045 0.000 1.197 191 E HN 0.592 nan 8.360 nan 0.000 0.416 192 I N 3.454 124.046 120.570 0.036 0.000 2.496 192 I HA 0.173 4.343 4.170 0.000 0.000 0.285 192 I C 0.120 176.153 176.117 -0.140 0.000 1.080 192 I CA -0.167 61.092 61.300 -0.069 0.000 1.404 192 I CB 0.306 38.314 38.000 0.013 0.000 1.403 192 I HN 0.239 nan 8.210 nan 0.000 0.539 193 R N 4.824 125.156 120.500 -0.279 0.000 2.480 193 R HA 0.591 4.931 4.340 0.000 0.000 0.306 193 R C 0.215 176.424 176.300 -0.152 0.000 0.958 193 R CA -0.267 55.667 56.100 -0.276 0.000 0.861 193 R CB 1.480 31.447 30.300 -0.555 0.000 1.171 193 R HN 0.906 nan 8.270 nan 0.000 0.445 194 G N 2.134 110.921 108.800 -0.022 0.000 2.562 194 G HA2 -0.366 3.594 3.960 0.000 0.000 0.250 194 G HA3 -0.366 3.594 3.960 0.000 0.000 0.250 194 G C -0.964 174.009 174.900 0.123 0.000 1.269 194 G CA -0.082 45.058 45.100 0.066 0.000 0.919 194 G HN 0.544 nan 8.290 nan 0.000 0.574 195 Y N 1.526 121.826 120.300 -0.000 0.000 2.636 195 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 195 Y C 0.367 176.242 175.900 -0.042 0.000 1.169 195 Y CA -0.834 57.260 58.100 -0.009 0.000 1.498 195 Y CB -0.192 38.275 38.460 0.012 0.000 1.362 195 Y HN 0.557 nan 8.280 nan 0.000 0.494 196 V N 6.987 126.834 119.914 -0.111 0.000 2.577 196 V HA 0.443 4.563 4.120 0.000 0.000 0.303 196 V C -0.490 175.480 176.094 -0.207 0.000 1.042 196 V CA -0.977 61.118 62.300 -0.342 0.000 0.872 196 V CB 2.064 33.608 31.823 -0.466 0.000 0.998 196 V HN 0.294 nan 8.190 nan 0.000 0.423 197 I N 4.942 125.371 120.570 -0.235 0.000 2.509 197 I HA 0.517 4.687 4.170 0.000 0.000 0.293 197 I C -0.214 175.883 176.117 -0.034 0.000 1.020 197 I CA -0.654 60.591 61.300 -0.092 0.000 1.088 197 I CB 2.166 40.106 38.000 -0.100 0.000 1.267 197 I HN 0.484 nan 8.210 nan 0.000 0.430 198 I N 6.081 126.651 120.570 -0.001 0.000 2.342 198 I HA 0.273 4.443 4.170 0.000 0.000 0.291 198 I C 0.320 176.420 176.117 -0.029 0.000 1.010 198 I CA -0.262 61.013 61.300 -0.042 0.000 1.308 198 I CB 0.584 38.529 38.000 -0.092 0.000 1.400 198 I HN 0.345 nan 8.210 nan 0.000 0.488 199 K N 6.543 126.932 120.400 -0.018 0.000 2.444 199 K HA 0.543 4.863 4.320 0.000 0.000 0.252 199 K C -2.657 173.943 176.600 0.000 0.000 0.993 199 K CA -2.044 54.247 56.287 0.006 0.000 0.847 199 K CB 2.003 34.528 32.500 0.041 0.000 1.340 199 K HN 0.078 nan 8.250 nan 0.000 0.446 200 P HA -0.002 nan 4.420 nan 0.000 0.266 200 P C -0.444 176.836 177.300 -0.035 0.000 1.195 200 P CA -0.433 62.656 63.100 -0.019 0.000 0.768 200 P CB 0.323 32.016 31.700 -0.012 0.000 0.838 201 L N 5.438 126.595 121.223 -0.109 0.000 2.385 201 L HA 0.111 4.452 4.340 0.000 0.000 0.281 201 L C 0.756 177.457 176.870 -0.281 0.000 1.106 201 L CA 0.364 55.023 54.840 -0.301 0.000 0.856 201 L CB 0.059 41.883 42.059 -0.391 0.000 1.186 201 L HN 0.271 nan 8.230 nan 0.000 0.453 202 V N 3.211 122.980 119.914 -0.242 0.000 3.605 202 V HA 0.154 4.275 4.120 0.000 0.000 0.284 202 V C 0.776 176.885 176.094 0.025 0.000 1.386 202 V CA 0.142 62.413 62.300 -0.048 0.000 1.053 202 V CB -0.221 31.656 31.823 0.090 0.000 0.857 202 V HN 0.897 nan 8.190 nan 0.000 0.436 203 W N -0.604 120.721 121.300 0.040 0.000 3.239 203 W HA 0.642 5.302 4.660 0.000 0.000 0.368 203 W C -0.038 176.450 176.519 -0.052 0.000 1.154 203 W CA -0.629 56.702 57.345 -0.024 0.000 1.860 203 W CB -0.647 28.754 29.460 -0.099 0.000 1.094 203 W HN 0.048 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.839 119.914 -0.125 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 204 V CB 0.000 31.697 31.823 -0.209 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556