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 1ti4_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 E N 1.886 122.031 120.200 -0.092 0.000 2.360 2 E HA 0.205 4.554 4.350 -0.000 0.000 0.269 2 E C -0.748 175.715 176.600 -0.228 0.000 1.022 2 E CA 0.293 56.619 56.400 -0.122 0.000 0.887 2 E CB 0.983 30.603 29.700 -0.134 0.000 0.990 2 E HN 0.590 nan 8.360 nan 0.000 0.426 3 Q N 2.130 121.801 119.800 -0.214 0.000 2.215 3 Q HA 0.284 4.624 4.340 -0.000 0.000 0.256 3 Q C -1.137 174.506 176.000 -0.594 0.000 0.972 3 Q CA -0.723 54.840 55.803 -0.400 0.000 0.889 3 Q CB 1.512 30.005 28.738 -0.408 0.000 1.281 3 Q HN 0.548 nan 8.270 nan 0.000 0.456 4 Y N 0.493 120.482 120.300 -0.518 0.000 2.310 4 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 4 Y C -0.711 174.737 175.900 -0.754 0.000 1.151 4 Y CA -0.221 57.566 58.100 -0.522 0.000 1.195 4 Y CB 0.878 39.171 38.460 -0.278 0.000 1.210 4 Y HN 0.484 nan 8.280 nan 0.000 0.483 5 Y N 2.041 122.283 120.300 -0.096 0.000 2.571 5 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 5 Y C -0.566 175.313 175.900 -0.033 0.000 1.076 5 Y CA -1.207 56.894 58.100 0.001 0.000 1.029 5 Y CB 2.126 40.602 38.460 0.027 0.000 1.308 5 Y HN 0.430 nan 8.280 nan 0.000 0.461 6 M N 2.886 122.668 119.600 0.303 0.000 2.263 6 M HA 0.733 5.213 4.480 -0.000 0.000 0.295 6 M C -2.247 174.178 176.300 0.210 0.000 1.028 6 M CA -0.804 54.679 55.300 0.306 0.000 0.921 6 M CB 1.397 34.213 32.600 0.361 0.000 1.601 6 M HN 0.491 nan 8.290 nan 0.000 0.440 7 V N 6.425 126.435 119.914 0.160 0.000 2.384 7 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 7 V C -0.381 175.690 176.094 -0.038 0.000 1.020 7 V CA -0.510 61.823 62.300 0.056 0.000 0.850 7 V CB 1.640 33.494 31.823 0.052 0.000 0.987 7 V HN 0.763 nan 8.190 nan 0.000 0.436 8 I N 3.696 124.136 120.570 -0.217 0.000 2.355 8 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 8 I C -0.477 175.563 176.117 -0.129 0.000 0.999 8 I CA -0.391 60.726 61.300 -0.306 0.000 1.163 8 I CB 1.683 39.377 38.000 -0.510 0.000 1.316 8 I HN 0.522 nan 8.210 nan 0.000 0.454 9 D N 6.510 126.863 120.400 -0.079 0.000 2.422 9 D HA 0.130 4.770 4.640 -0.000 0.000 0.227 9 D C 1.003 177.314 176.300 0.017 0.000 1.190 9 D CA -0.206 53.798 54.000 0.006 0.000 0.905 9 D CB 1.384 42.201 40.800 0.029 0.000 1.034 9 D HN 0.270 nan 8.370 nan 0.000 0.507 10 V N 4.136 124.083 119.914 0.056 0.000 2.380 10 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 10 V C 2.473 178.587 176.094 0.033 0.000 1.063 10 V CA 2.180 64.511 62.300 0.051 0.000 1.055 10 V CB -0.763 31.081 31.823 0.035 0.000 0.657 10 V HN 0.694 nan 8.190 nan 0.000 0.455 11 A N -0.662 122.160 122.820 0.004 0.000 2.076 11 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 11 A C 2.152 179.769 177.584 0.056 0.000 1.160 11 A CA 1.708 53.751 52.037 0.010 0.000 0.653 11 A CB -0.337 18.671 19.000 0.014 0.000 0.801 11 A HN 0.601 nan 8.150 nan 0.000 0.455 12 K N -1.707 118.733 120.400 0.067 0.000 2.358 12 K HA 0.156 4.476 4.320 -0.000 0.000 0.197 12 K C -0.174 176.489 176.600 0.105 0.000 1.025 12 K CA -0.348 55.994 56.287 0.092 0.000 1.104 12 K CB 0.105 32.668 32.500 0.104 0.000 0.855 12 K HN 0.371 nan 8.250 nan 0.000 0.531 13 C N 2.685 122.057 119.300 0.119 0.000 2.585 13 C HA 0.070 4.530 4.460 -0.000 0.000 0.406 13 C C 1.494 176.624 174.990 0.234 0.000 1.312 13 C CA -0.145 58.963 59.018 0.149 0.000 1.924 13 C CB -0.031 27.833 27.740 0.205 0.000 2.578 13 C HN 0.578 nan 8.230 nan 0.000 0.580 14 Q N 1.824 121.686 119.800 0.103 0.000 2.217 14 Q HA 0.189 4.529 4.340 -0.000 0.000 0.217 14 Q C 0.211 176.069 176.000 -0.237 0.000 0.844 14 Q CA 0.294 56.141 55.803 0.074 0.000 0.957 14 Q CB 0.100 28.880 28.738 0.069 0.000 1.127 14 Q HN 0.752 nan 8.270 nan 0.000 0.503 15 D N 0.221 120.385 120.400 -0.393 0.000 2.746 15 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 15 D C 0.460 176.615 176.300 -0.242 0.000 1.129 15 D CA 0.944 54.619 54.000 -0.543 0.000 0.691 15 D CB -1.382 38.623 40.800 -1.325 0.000 1.077 15 D HN 0.649 nan 8.370 nan 0.000 0.432 16 C N -1.347 117.888 119.300 -0.109 0.000 2.481 16 C HA 0.241 4.701 4.460 -0.000 0.000 0.275 16 C C 1.503 176.486 174.990 -0.012 0.000 1.419 16 C CA 0.302 59.293 59.018 -0.046 0.000 1.773 16 C CB -0.760 26.969 27.740 -0.018 0.000 1.862 16 C HN 0.644 nan 8.230 nan 0.000 0.530 17 N N 1.090 119.796 118.700 0.009 0.000 2.829 17 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 17 N C 0.062 175.623 175.510 0.085 0.000 1.090 17 N CA 0.826 53.930 53.050 0.089 0.000 0.781 17 N CB -1.510 37.058 38.487 0.134 0.000 1.124 17 N HN 0.610 nan 8.380 nan 0.000 0.559 18 N N 0.678 119.406 118.700 0.046 0.000 2.149 18 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 18 N C 1.830 177.358 175.510 0.029 0.000 1.019 18 N CA 1.729 54.788 53.050 0.015 0.000 0.857 18 N CB -0.412 38.071 38.487 -0.006 0.000 0.997 18 N HN 0.509 nan 8.380 nan 0.000 0.426 19 C N 0.305 119.656 119.300 0.086 0.000 2.396 19 C HA -0.126 4.334 4.460 -0.000 0.000 0.281 19 C C 2.381 177.450 174.990 0.131 0.000 1.208 19 C CA 0.138 59.210 59.018 0.091 0.000 1.754 19 C CB -1.659 26.194 27.740 0.188 0.000 2.044 19 C HN 0.375 nan 8.230 nan 0.000 0.449 20 F N 1.597 121.548 119.950 0.002 0.000 2.087 20 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 20 F C 2.347 178.116 175.800 -0.052 0.000 1.100 20 F CA 2.108 60.097 58.000 -0.018 0.000 1.226 20 F CB -0.847 38.145 39.000 -0.013 0.000 0.983 20 F HN 0.093 nan 8.300 nan 0.000 0.479 21 M N 0.624 120.136 119.600 -0.146 0.000 2.279 21 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 21 M C 2.394 178.581 176.300 -0.189 0.000 1.062 21 M CA 1.544 56.680 55.300 -0.273 0.000 1.099 21 M CB -1.524 30.978 32.600 -0.163 0.000 1.394 21 M HN 0.213 nan 8.290 nan 0.000 0.426 22 G N -1.400 107.340 108.800 -0.100 0.000 2.402 22 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 22 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 22 G C 1.688 176.515 174.900 -0.122 0.000 1.162 22 G CA 0.961 46.005 45.100 -0.094 0.000 0.777 22 G HN 0.504 nan 8.290 nan 0.000 0.539 23 C N 0.602 119.866 119.300 -0.061 0.000 2.413 23 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 23 C C 3.074 177.972 174.990 -0.152 0.000 1.224 23 C CA 1.258 60.268 59.018 -0.012 0.000 1.732 23 C CB -0.805 26.999 27.740 0.106 0.000 2.050 23 C HN 0.466 nan 8.230 nan 0.000 0.463 24 M N 0.271 119.733 119.600 -0.230 0.000 2.082 24 M HA -0.201 4.278 4.480 -0.000 0.000 0.258 24 M C 1.859 178.025 176.300 -0.223 0.000 1.069 24 M CA 2.236 57.365 55.300 -0.284 0.000 1.102 24 M CB -1.067 31.294 32.600 -0.399 0.000 1.336 24 M HN 0.435 nan 8.290 nan 0.000 0.404 25 D N 0.259 120.536 120.400 -0.205 0.000 2.149 25 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 25 D C 1.822 178.028 176.300 -0.157 0.000 0.990 25 D CA 1.529 55.433 54.000 -0.159 0.000 0.839 25 D CB 0.054 40.775 40.800 -0.132 0.000 0.948 25 D HN 0.276 nan 8.370 nan 0.000 0.460 26 E N -1.306 118.749 120.200 -0.243 0.000 2.170 26 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 26 E C 1.473 177.897 176.600 -0.292 0.000 0.981 26 E CA 1.143 57.343 56.400 -0.334 0.000 0.830 26 E CB 0.047 29.368 29.700 -0.632 0.000 0.775 26 E HN 0.465 nan 8.360 nan 0.000 0.470 27 H N -1.321 117.747 119.070 -0.003 0.000 3.017 27 H HA 0.175 4.731 4.556 -0.000 0.000 0.255 27 H C 1.465 176.705 175.328 -0.146 0.000 0.990 27 H CA 0.368 56.403 56.048 -0.022 0.000 1.205 27 H CB 0.358 30.008 29.762 -0.187 0.000 1.460 27 H HN 0.130 nan 8.280 nan 0.000 0.478 28 E N 1.588 121.720 120.200 -0.114 0.000 2.077 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 28 E C 1.646 178.172 176.600 -0.123 0.000 0.989 28 E CA 0.646 56.955 56.400 -0.153 0.000 0.800 28 E CB 0.141 29.726 29.700 -0.191 0.000 0.746 28 E HN 0.361 nan 8.360 nan 0.000 0.452 29 L N 0.778 121.930 121.223 -0.119 0.000 2.693 29 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 29 L C 0.001 176.772 176.870 -0.165 0.000 1.127 29 L CA -0.075 54.690 54.840 -0.126 0.000 0.914 29 L CB 0.252 42.243 42.059 -0.113 0.000 1.193 29 L HN -0.084 nan 8.230 nan 0.000 0.502 30 N N 0.508 119.098 118.700 -0.182 0.000 2.335 30 N HA 0.367 5.107 4.740 -0.000 0.000 0.304 30 N C -0.873 174.352 175.510 -0.475 0.000 1.135 30 N CA -0.370 52.445 53.050 -0.391 0.000 0.817 30 N CB 1.860 40.093 38.487 -0.423 0.000 1.294 30 N HN 0.017 nan 8.380 nan 0.000 0.497 31 E N 0.393 120.162 120.200 -0.719 0.000 2.222 31 E HA 0.350 4.700 4.350 -0.000 0.000 0.267 31 E C -0.983 175.139 176.600 -0.797 0.000 0.884 31 E CA -0.517 55.579 56.400 -0.506 0.000 0.764 31 E CB 1.811 31.347 29.700 -0.274 0.000 1.169 31 E HN 0.424 nan 8.360 nan 0.000 0.413 32 W N 3.574 124.868 121.300 -0.010 0.000 2.453 32 W HA 0.312 4.972 4.660 0.000 0.000 0.298 32 W C -2.333 174.268 176.519 0.136 0.000 0.983 32 W CA -2.121 55.226 57.345 0.003 0.000 1.600 32 W CB 0.910 30.251 29.460 -0.199 0.000 1.430 32 W HN 0.306 nan 8.180 nan 0.000 0.422 33 P HA -0.019 nan 4.420 nan 0.000 0.257 33 P C 1.060 178.477 177.300 0.195 0.000 1.162 33 P CA 2.148 65.346 63.100 0.163 0.000 0.762 33 P CB 0.513 32.277 31.700 0.106 0.000 0.753 34 G N 1.861 110.709 108.800 0.080 0.000 2.284 34 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.230 34 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.230 34 G C 0.632 175.415 174.900 -0.195 0.000 1.021 34 G CA 0.029 45.076 45.100 -0.088 0.000 0.619 34 G HN 0.485 nan 8.290 nan 0.000 0.510 35 Y N 0.152 120.534 120.300 0.135 0.000 2.447 35 Y HA 0.579 5.129 4.550 -0.000 0.000 0.286 35 Y C 1.534 177.481 175.900 0.078 0.000 1.153 35 Y CA 1.186 59.356 58.100 0.117 0.000 1.241 35 Y CB 0.620 39.155 38.460 0.124 0.000 1.284 35 Y HN 0.421 nan 8.280 nan 0.000 0.520 36 T N -0.700 114.032 114.554 0.296 0.000 2.893 36 T HA 0.665 5.015 4.350 -0.000 0.000 0.337 36 T C -1.376 173.439 174.700 0.191 0.000 1.587 36 T CA -0.395 61.819 62.100 0.190 0.000 1.066 36 T CB 0.632 69.598 68.868 0.162 0.000 1.414 36 T HN 0.293 nan 8.240 nan 0.000 0.488 37 A N 2.083 124.980 122.820 0.128 0.000 2.249 37 A HA 0.777 5.097 4.320 -0.000 0.000 0.281 37 A C 0.825 178.483 177.584 0.123 0.000 1.127 37 A CA 0.089 52.171 52.037 0.074 0.000 0.833 37 A CB -0.049 18.968 19.000 0.028 0.000 1.140 37 A HN 1.673 nan 8.150 nan 0.000 0.502 38 S N 0.274 115.996 115.700 0.037 0.000 2.568 38 S HA 0.271 4.741 4.470 -0.000 0.000 0.282 38 S C 0.349 174.988 174.600 0.066 0.000 1.338 38 S CA -0.147 58.071 58.200 0.031 0.000 1.045 38 S CB -0.028 63.136 63.200 -0.059 0.000 0.873 38 S HN 0.841 nan 8.310 nan 0.000 0.516 39 M N 2.097 121.694 119.600 -0.006 0.000 2.243 39 M HA 0.144 4.624 4.480 -0.000 0.000 0.341 39 M C 0.067 176.250 176.300 -0.194 0.000 1.130 39 M CA -0.170 55.051 55.300 -0.132 0.000 1.162 39 M CB 0.651 32.871 32.600 -0.633 0.000 1.497 39 M HN 0.933 nan 8.290 nan 0.000 0.456 40 Q N 4.077 123.696 119.800 -0.302 0.000 2.256 40 Q HA 0.291 4.631 4.340 -0.000 0.000 0.254 40 Q C -0.921 174.801 176.000 -0.464 0.000 0.916 40 Q CA -0.560 54.974 55.803 -0.448 0.000 0.932 40 Q CB 0.960 29.300 28.738 -0.663 0.000 1.207 40 Q HN 0.737 nan 8.270 nan 0.000 0.426 41 R N 2.047 122.384 120.500 -0.271 0.000 2.583 41 R HA 0.077 4.417 4.340 -0.000 0.000 0.274 41 R C 0.925 177.142 176.300 -0.137 0.000 0.998 41 R CA 1.566 57.557 56.100 -0.182 0.000 1.081 41 R CB 0.148 30.374 30.300 -0.123 0.000 0.940 41 R HN 1.068 nan 8.270 nan 0.000 0.413 42 G N 1.021 109.797 108.800 -0.041 0.000 2.284 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 42 G C 0.034 174.993 174.900 0.099 0.000 1.009 42 G CA -0.315 44.818 45.100 0.056 0.000 0.625 42 G HN 0.743 nan 8.290 nan 0.000 0.501 43 H N 0.531 119.529 119.070 -0.119 0.000 2.757 43 H HA 0.513 5.069 4.556 -0.000 0.000 0.370 43 H C 0.651 175.706 175.328 -0.455 0.000 1.172 43 H CA -0.048 55.759 56.048 -0.402 0.000 1.426 43 H CB 0.463 30.081 29.762 -0.239 0.000 1.438 43 H HN 0.157 nan 8.280 nan 0.000 0.612 44 R N 2.407 122.430 120.500 -0.794 0.000 2.738 44 R HA -0.008 4.332 4.340 -0.000 0.000 0.280 44 R C 0.004 176.289 176.300 -0.024 0.000 1.456 44 R CA -0.362 55.517 56.100 -0.369 0.000 1.612 44 R CB 0.279 30.399 30.300 -0.300 0.000 1.286 44 R HN 0.684 nan 8.270 nan 0.000 0.660 45 W N 0.656 121.887 121.300 -0.116 0.000 2.308 45 W HA -0.168 4.491 4.660 -0.000 0.000 0.301 45 W C 0.953 177.519 176.519 0.079 0.000 1.220 45 W CA 0.701 58.077 57.345 0.052 0.000 1.240 45 W CB -0.192 29.305 29.460 0.062 0.000 1.142 45 W HN 0.216 nan 8.180 nan 0.000 0.521 46 M N 1.528 121.294 119.600 0.277 0.000 2.066 46 M HA 0.249 4.729 4.480 -0.000 0.000 0.340 46 M C -0.906 175.388 176.300 -0.011 0.000 1.053 46 M CA -0.241 55.162 55.300 0.171 0.000 0.983 46 M CB 0.593 33.319 32.600 0.210 0.000 1.520 46 M HN -0.229 nan 8.290 nan 0.000 0.428 47 N N 6.050 124.766 118.700 0.027 0.000 2.511 47 N HA 0.354 5.094 4.740 -0.000 0.000 0.249 47 N C -1.556 173.940 175.510 -0.022 0.000 0.971 47 N CA -0.271 52.754 53.050 -0.041 0.000 0.938 47 N CB 0.623 39.155 38.487 0.074 0.000 1.131 47 N HN 0.843 nan 8.380 nan 0.000 0.505 48 I N 2.923 123.448 120.570 -0.075 0.000 2.278 48 I HA 0.087 4.257 4.170 -0.000 0.000 0.296 48 I C 0.624 176.769 176.117 0.047 0.000 1.121 48 I CA -0.390 60.906 61.300 -0.006 0.000 1.267 48 I CB 0.292 38.279 38.000 -0.021 0.000 1.447 48 I HN 0.164 nan 8.210 nan 0.000 0.509 49 E N 7.181 127.415 120.200 0.056 0.000 2.360 49 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 49 E C -0.235 176.572 176.600 0.345 0.000 1.022 49 E CA -0.104 56.389 56.400 0.156 0.000 0.887 49 E CB 0.994 30.755 29.700 0.102 0.000 0.990 49 E HN 0.471 nan 8.360 nan 0.000 0.426 50 R N 2.347 123.074 120.500 0.378 0.000 2.494 50 R HA 0.501 4.841 4.340 -0.000 0.000 0.305 50 R C 0.149 176.575 176.300 0.211 0.000 0.959 50 R CA -0.664 55.678 56.100 0.404 0.000 0.864 50 R CB 2.245 32.773 30.300 0.381 0.000 1.159 50 R HN 0.253 nan 8.270 nan 0.000 0.446 51 R N 2.367 122.888 120.500 0.035 0.000 2.510 51 R HA 0.180 4.520 4.340 -0.000 0.000 0.294 51 R C -0.997 175.186 176.300 -0.195 0.000 1.056 51 R CA -0.392 55.600 56.100 -0.179 0.000 0.918 51 R CB 1.585 31.530 30.300 -0.591 0.000 1.187 51 R HN 0.673 nan 8.270 nan 0.000 0.437 52 E N 3.379 123.505 120.200 -0.124 0.000 2.313 52 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 52 E C -0.489 176.054 176.600 -0.095 0.000 1.038 52 E CA -0.461 55.883 56.400 -0.092 0.000 0.863 52 E CB 1.535 31.209 29.700 -0.042 0.000 1.060 52 E HN 0.361 nan 8.360 nan 0.000 0.402 53 R N 0.739 121.209 120.500 -0.050 0.000 2.750 53 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 53 R C 0.057 176.341 176.300 -0.028 0.000 0.972 53 R CA -0.358 55.709 56.100 -0.056 0.000 0.912 53 R CB 2.012 32.317 30.300 0.008 0.000 1.187 53 R HN 0.796 nan 8.270 nan 0.000 0.464 54 G N 0.877 109.591 108.800 -0.144 0.000 2.645 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.239 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.239 54 G C -0.574 174.297 174.900 -0.049 0.000 1.331 54 G CA -0.126 44.901 45.100 -0.121 0.000 0.890 54 G HN 0.836 nan 8.290 nan 0.000 0.572 55 T N -3.274 111.260 114.554 -0.034 0.000 2.903 55 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 55 T C -0.307 174.394 174.700 0.002 0.000 1.093 55 T CA 0.034 62.132 62.100 -0.003 0.000 1.002 55 T CB 2.053 70.913 68.868 -0.014 0.000 1.127 55 T HN 1.755 nan 8.240 nan 0.000 0.488 56 Y N 4.207 124.473 120.300 -0.057 0.000 2.805 56 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 56 Y C -1.313 174.532 175.900 -0.092 0.000 1.252 56 Y CA -0.884 57.175 58.100 -0.067 0.000 1.515 56 Y CB 0.767 39.196 38.460 -0.052 0.000 1.305 56 Y HN 0.529 nan 8.280 nan 0.000 0.600 57 P HA 0.150 nan 4.420 nan 0.000 0.268 57 P C -0.364 176.623 177.300 -0.523 0.000 1.329 57 P CA 0.449 62.838 63.100 -1.186 0.000 0.899 57 P CB 0.405 31.263 31.700 -1.403 0.000 1.378 58 R N 1.001 121.290 120.500 -0.351 0.000 2.791 58 R HA 0.194 4.534 4.340 -0.000 0.000 0.357 58 R C 0.302 176.553 176.300 -0.082 0.000 1.173 58 R CA -0.252 55.702 56.100 -0.243 0.000 1.060 58 R CB -0.102 30.039 30.300 -0.264 0.000 1.406 58 R HN 0.415 nan 8.270 nan 0.000 0.580 59 N N 0.239 118.906 118.700 -0.056 0.000 2.405 59 N HA 0.253 4.993 4.740 -0.000 0.000 0.269 59 N C -0.503 175.019 175.510 0.020 0.000 1.249 59 N CA -0.653 52.422 53.050 0.042 0.000 0.974 59 N CB 0.708 39.215 38.487 0.033 0.000 1.204 59 N HN -0.047 nan 8.380 nan 0.000 0.565 60 D N -1.636 118.794 120.400 0.050 0.000 2.779 60 D HA 0.466 5.106 4.640 -0.000 0.000 0.331 60 D C -1.352 174.933 176.300 -0.024 0.000 1.331 60 D CA -0.660 53.336 54.000 -0.007 0.000 0.866 60 D CB 0.883 41.651 40.800 -0.054 0.000 1.409 60 D HN 0.661 nan 8.370 nan 0.000 0.486 61 I N -0.519 119.999 120.570 -0.086 0.000 2.842 61 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 61 I C -1.945 173.976 176.117 -0.326 0.000 1.380 61 I CA -0.542 60.641 61.300 -0.195 0.000 1.018 61 I CB 1.856 39.737 38.000 -0.199 0.000 1.311 61 I HN 0.444 nan 8.210 nan 0.000 0.439 62 N N 4.509 122.955 118.700 -0.425 0.000 2.416 62 N HA 0.515 5.255 4.740 -0.000 0.000 0.276 62 N C -2.044 173.220 175.510 -0.410 0.000 1.261 62 N CA -0.420 52.407 53.050 -0.372 0.000 0.790 62 N CB 2.234 40.681 38.487 -0.067 0.000 1.554 62 N HN 0.397 nan 8.380 nan 0.000 0.481 63 Y N -0.283 120.136 120.300 0.199 0.000 2.499 63 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 63 Y C 0.294 176.174 175.900 -0.033 0.000 0.987 63 Y CA -0.930 57.263 58.100 0.154 0.000 1.044 63 Y CB 2.222 40.733 38.460 0.084 0.000 1.245 63 Y HN 0.183 nan 8.280 nan 0.000 0.461 64 R N 3.079 123.502 120.500 -0.128 0.000 2.415 64 R HA 0.427 4.767 4.340 -0.000 0.000 0.292 64 R C -3.188 173.031 176.300 -0.135 0.000 1.295 64 R CA -1.958 53.905 56.100 -0.394 0.000 1.137 64 R CB 1.054 30.562 30.300 -1.319 0.000 1.135 64 R HN 0.347 nan 8.270 nan 0.000 0.560 65 P HA 0.029 nan 4.420 nan 0.000 0.263 65 P C -1.067 176.325 177.300 0.154 0.000 1.195 65 P CA 0.415 63.569 63.100 0.090 0.000 0.762 65 P CB 0.949 32.698 31.700 0.081 0.000 0.799 66 T N 6.054 120.678 114.554 0.116 0.000 2.991 66 T HA 0.360 4.710 4.350 -0.000 0.000 0.347 66 T C -2.290 172.498 174.700 0.148 0.000 1.122 66 T CA -1.406 60.778 62.100 0.139 0.000 1.062 66 T CB 1.046 69.953 68.868 0.066 0.000 1.043 66 T HN 0.295 nan 8.240 nan 0.000 0.491 67 P HA 0.398 nan 4.420 nan 0.000 0.341 67 P C 0.015 177.384 177.300 0.116 0.000 1.297 67 P CA -0.694 62.510 63.100 0.173 0.000 0.761 67 P CB 0.922 32.741 31.700 0.198 0.000 1.574 68 C N 0.277 119.644 119.300 0.111 0.000 2.657 68 C HA 0.198 4.658 4.460 -0.000 0.000 0.404 68 C C 2.222 177.217 174.990 0.008 0.000 1.291 68 C CA -0.274 58.717 59.018 -0.046 0.000 2.218 68 C CB -1.179 26.374 27.740 -0.312 0.000 2.687 68 C HN 0.366 nan 8.230 nan 0.000 0.634 69 M N 1.877 121.371 119.600 -0.178 0.000 2.541 69 M HA 0.069 4.549 4.480 -0.000 0.000 0.252 69 M C 0.879 177.170 176.300 -0.016 0.000 1.125 69 M CA 0.745 55.937 55.300 -0.179 0.000 1.091 69 M CB -1.420 30.856 32.600 -0.541 0.000 1.420 69 M HN 0.913 nan 8.290 nan 0.000 0.486 70 H N -0.518 118.493 119.070 -0.099 0.000 2.484 70 H HA -0.150 4.406 4.556 -0.000 0.000 0.321 70 H C 0.396 175.694 175.328 -0.050 0.000 1.065 70 H CA 0.372 56.382 56.048 -0.064 0.000 1.118 70 H CB -2.210 27.528 29.762 -0.039 0.000 1.511 70 H HN 0.540 nan 8.280 nan 0.000 0.403 71 C N -1.531 117.765 119.300 -0.007 0.000 2.657 71 C HA 0.050 4.510 4.460 -0.000 0.000 0.420 71 C C 2.191 177.205 174.990 0.040 0.000 1.323 71 C CA -0.560 58.468 59.018 0.017 0.000 1.894 71 C CB 0.773 28.526 27.740 0.020 0.000 2.681 71 C HN 0.701 nan 8.230 nan 0.000 0.613 72 E N 1.057 121.291 120.200 0.057 0.000 2.085 72 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 72 E C 1.011 177.642 176.600 0.050 0.000 0.994 72 E CA 1.274 57.709 56.400 0.059 0.000 0.801 72 E CB -0.036 29.711 29.700 0.078 0.000 0.743 72 E HN 0.824 nan 8.360 nan 0.000 0.453 73 N N 0.052 118.783 118.700 0.052 0.000 3.228 73 N HA 0.254 4.994 4.740 -0.000 0.000 0.289 73 N C -1.330 174.207 175.510 0.045 0.000 1.419 73 N CA -0.490 52.588 53.050 0.047 0.000 1.088 73 N CB 0.514 39.031 38.487 0.049 0.000 1.357 73 N HN -0.011 nan 8.380 nan 0.000 0.504 74 A N 2.426 125.265 122.820 0.033 0.000 2.484 74 A HA 0.207 4.527 4.320 -0.000 0.000 0.268 74 A C -1.497 176.101 177.584 0.023 0.000 1.114 74 A CA -0.999 51.052 52.037 0.023 0.000 0.780 74 A CB 0.342 19.338 19.000 -0.006 0.000 1.061 74 A HN 0.487 nan 8.150 nan 0.000 0.505 75 P HA -0.127 nan 4.420 nan 0.000 0.217 75 P C 1.366 178.671 177.300 0.008 0.000 1.150 75 P CA 1.626 64.737 63.100 0.018 0.000 0.832 75 P CB -0.111 31.599 31.700 0.018 0.000 0.787 76 C N -3.051 116.250 119.300 0.001 0.000 2.448 76 C HA 0.068 4.528 4.460 -0.000 0.000 0.280 76 C C 2.527 177.518 174.990 0.002 0.000 1.398 76 C CA -0.192 58.823 59.018 -0.005 0.000 1.774 76 C CB -1.682 26.046 27.740 -0.020 0.000 1.888 76 C HN 0.058 nan 8.230 nan 0.000 0.519 77 V N 1.929 121.846 119.914 0.004 0.000 2.379 77 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 77 V C 3.015 179.125 176.094 0.026 0.000 1.044 77 V CA 2.150 64.462 62.300 0.020 0.000 1.036 77 V CB -1.149 30.688 31.823 0.023 0.000 0.664 77 V HN 0.605 nan 8.190 nan 0.000 0.453 78 A N -0.068 122.764 122.820 0.020 0.000 1.930 78 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 78 A C 2.066 179.658 177.584 0.014 0.000 1.175 78 A CA 1.433 53.481 52.037 0.019 0.000 0.627 78 A CB -0.203 18.807 19.000 0.017 0.000 0.815 78 A HN 0.572 nan 8.150 nan 0.000 0.443 79 K N -0.740 119.667 120.400 0.010 0.000 2.373 79 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 79 K C 1.352 177.958 176.600 0.010 0.000 1.025 79 K CA 0.444 56.735 56.287 0.007 0.000 1.115 79 K CB 0.419 32.919 32.500 -0.000 0.000 0.858 79 K HN 0.341 nan 8.250 nan 0.000 0.525 80 G N 1.680 110.489 108.800 0.016 0.000 2.813 80 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.209 80 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.209 80 G C 0.620 175.537 174.900 0.028 0.000 1.150 80 G CA -0.216 44.898 45.100 0.023 0.000 0.785 80 G HN 0.372 nan 8.290 nan 0.000 0.535 81 N N -0.300 118.415 118.700 0.024 0.000 2.721 81 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 81 N C 1.400 176.927 175.510 0.028 0.000 1.072 81 N CA 1.567 54.630 53.050 0.023 0.000 0.710 81 N CB -1.360 37.139 38.487 0.019 0.000 0.993 81 N HN 1.095 nan 8.380 nan 0.000 0.547 82 G N -2.077 106.746 108.800 0.038 0.000 2.179 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 82 G C 0.969 175.906 174.900 0.061 0.000 0.977 82 G CA 1.121 46.248 45.100 0.045 0.000 0.641 82 G HN 1.170 nan 8.290 nan 0.000 0.533 83 A N -1.044 121.814 122.820 0.062 0.000 2.123 83 A HA 0.628 4.948 4.320 -0.000 0.000 0.214 83 A C 1.003 178.648 177.584 0.101 0.000 1.152 83 A CA 1.630 53.710 52.037 0.072 0.000 0.728 83 A CB 0.367 19.402 19.000 0.059 0.000 0.814 83 A HN 1.133 nan 8.150 nan 0.000 0.464 84 V N 0.006 119.982 119.914 0.103 0.000 2.709 84 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 84 V C -0.827 175.362 176.094 0.158 0.000 1.062 84 V CA -0.829 61.523 62.300 0.087 0.000 0.901 84 V CB 1.355 33.179 31.823 0.001 0.000 1.003 84 V HN 0.455 nan 8.190 nan 0.000 0.425 85 Y N 0.977 121.273 120.300 -0.007 0.000 2.605 85 Y HA 0.788 5.338 4.550 -0.000 0.000 0.343 85 Y C -0.588 175.322 175.900 0.016 0.000 1.036 85 Y CA -1.389 56.713 58.100 0.003 0.000 1.065 85 Y CB 1.748 40.208 38.460 0.000 0.000 1.288 85 Y HN 0.614 nan 8.280 nan 0.000 0.481 86 Q N 2.987 122.848 119.800 0.102 0.000 2.316 86 Q HA 0.501 4.840 4.340 -0.000 0.000 0.264 86 Q C -0.905 175.171 176.000 0.127 0.000 0.987 86 Q CA -0.873 54.951 55.803 0.035 0.000 0.852 86 Q CB 1.301 30.068 28.738 0.048 0.000 1.287 86 Q HN 0.887 nan 8.270 nan 0.000 0.448 87 R N 2.228 122.781 120.500 0.088 0.000 2.546 87 R HA 0.151 4.491 4.340 -0.000 0.000 0.266 87 R C 0.556 176.909 176.300 0.088 0.000 1.086 87 R CA -0.436 55.748 56.100 0.139 0.000 1.160 87 R CB 0.573 30.958 30.300 0.142 0.000 1.138 87 R HN 0.750 nan 8.270 nan 0.000 0.567 88 E N 0.896 121.142 120.200 0.076 0.000 2.274 88 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 88 E C 0.463 177.063 176.600 0.002 0.000 0.996 88 E CA 1.192 57.614 56.400 0.037 0.000 0.840 88 E CB 0.053 29.770 29.700 0.029 0.000 0.772 88 E HN 0.550 nan 8.360 nan 0.000 0.491 89 D N -0.966 119.439 120.400 0.009 0.000 2.319 89 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 89 D C 1.243 177.522 176.300 -0.034 0.000 1.094 89 D CA 0.647 54.610 54.000 -0.061 0.000 0.856 89 D CB 0.336 41.101 40.800 -0.059 0.000 0.915 89 D HN 0.180 nan 8.370 nan 0.000 0.517 90 G N 0.274 109.074 108.800 -0.000 0.000 2.241 90 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 90 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 90 G C 0.253 175.190 174.900 0.061 0.000 0.998 90 G CA 0.017 45.116 45.100 -0.002 0.000 0.621 90 G HN 0.432 nan 8.290 nan 0.000 0.519 91 I N 1.878 122.503 120.570 0.091 0.000 2.598 91 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 91 I C 0.642 176.829 176.117 0.117 0.000 1.140 91 I CA -0.145 61.227 61.300 0.120 0.000 1.420 91 I CB 1.127 39.170 38.000 0.070 0.000 1.387 91 I HN -0.076 nan 8.210 nan 0.000 0.553 92 V N 8.247 128.312 119.914 0.251 0.000 2.394 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 92 V C 0.113 176.084 176.094 -0.206 0.000 1.031 92 V CA -0.446 61.808 62.300 -0.077 0.000 0.881 92 V CB 1.365 33.102 31.823 -0.143 0.000 0.982 92 V HN 0.468 nan 8.190 nan 0.000 0.451 93 L N 5.399 126.336 121.223 -0.477 0.000 2.401 93 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 93 L C -0.476 176.162 176.870 -0.386 0.000 0.991 93 L CA -0.675 53.892 54.840 -0.454 0.000 0.818 93 L CB 2.504 44.264 42.059 -0.499 0.000 1.321 93 L HN 0.438 nan 8.230 nan 0.000 0.413 94 I N 1.470 121.932 120.570 -0.179 0.000 2.519 94 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 94 I C 0.219 176.374 176.117 0.062 0.000 1.047 94 I CA -0.010 61.255 61.300 -0.057 0.000 1.381 94 I CB 0.889 38.841 38.000 -0.081 0.000 1.417 94 I HN 0.574 nan 8.210 nan 0.000 0.540 95 D N 8.186 128.672 120.400 0.144 0.000 2.365 95 D HA 0.159 4.799 4.640 -0.000 0.000 0.237 95 D C -1.722 174.619 176.300 0.069 0.000 1.190 95 D CA -1.878 52.218 54.000 0.160 0.000 0.867 95 D CB 1.561 42.438 40.800 0.129 0.000 1.050 95 D HN 0.191 nan 8.370 nan 0.000 0.491 96 P HA -0.190 nan 4.420 nan 0.000 0.218 96 P C 0.887 178.197 177.300 0.017 0.000 1.150 96 P CA 1.177 64.292 63.100 0.025 0.000 0.841 96 P CB 0.521 32.243 31.700 0.036 0.000 0.784 97 E N -0.844 119.367 120.200 0.019 0.000 2.065 97 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 97 E C 1.759 178.373 176.600 0.023 0.000 0.960 97 E CA 0.773 57.182 56.400 0.014 0.000 0.824 97 E CB -0.503 29.200 29.700 0.004 0.000 0.793 97 E HN 0.268 nan 8.360 nan 0.000 0.459 98 K N 0.968 121.382 120.400 0.024 0.000 2.360 98 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 98 K C 1.678 178.306 176.600 0.048 0.000 1.046 98 K CA 0.938 57.243 56.287 0.030 0.000 0.940 98 K CB 0.034 32.549 32.500 0.024 0.000 0.748 98 K HN 0.000 nan 8.250 nan 0.000 0.465 99 A N 1.175 124.028 122.820 0.054 0.000 2.267 99 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 99 A C 0.124 177.770 177.584 0.105 0.000 1.192 99 A CA -0.078 52.005 52.037 0.076 0.000 0.851 99 A CB 0.100 19.139 19.000 0.065 0.000 0.881 99 A HN 0.081 nan 8.150 nan 0.000 0.494 100 K N -0.105 120.340 120.400 0.075 0.000 2.511 100 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 100 K C 1.145 177.846 176.600 0.168 0.000 1.008 100 K CA 0.793 57.133 56.287 0.088 0.000 1.050 100 K CB 0.042 32.571 32.500 0.048 0.000 0.889 100 K HN 0.615 nan 8.250 nan 0.000 0.484 101 G N 2.731 111.715 108.800 0.306 0.000 2.162 101 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 101 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 101 G C -0.191 174.876 174.900 0.278 0.000 0.976 101 G CA 0.186 45.492 45.100 0.344 0.000 0.655 101 G HN 0.588 nan 8.290 nan 0.000 0.533 102 K N 0.470 121.069 120.400 0.331 0.000 2.385 102 K HA 0.331 4.651 4.320 -0.000 0.000 0.229 102 K C 1.230 177.893 176.600 0.106 0.000 1.089 102 K CA -0.514 55.867 56.287 0.156 0.000 1.060 102 K CB 0.670 33.246 32.500 0.126 0.000 1.698 102 K HN 0.183 nan 8.250 nan 0.000 0.469 103 K N 1.026 121.249 120.400 -0.295 0.000 2.362 103 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 103 K C 0.736 177.205 176.600 -0.218 0.000 1.046 103 K CA 1.148 57.089 56.287 -0.577 0.000 0.952 103 K CB 0.225 32.133 32.500 -0.986 0.000 0.753 103 K HN 0.343 nan 8.250 nan 0.000 0.466 104 E N 1.142 121.266 120.200 -0.127 0.000 2.204 104 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 104 E C 1.689 178.267 176.600 -0.037 0.000 0.990 104 E CA 0.604 56.958 56.400 -0.078 0.000 0.821 104 E CB -0.243 29.425 29.700 -0.053 0.000 0.750 104 E HN 0.204 nan 8.360 nan 0.000 0.477 105 L N 0.396 121.622 121.223 0.004 0.000 2.081 105 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 105 L C 2.156 179.024 176.870 -0.003 0.000 1.080 105 L CA 1.098 55.949 54.840 0.018 0.000 0.754 105 L CB -0.413 41.683 42.059 0.061 0.000 0.893 105 L HN 0.256 nan 8.230 nan 0.000 0.433 106 L N -0.644 120.578 121.223 -0.003 0.000 2.081 106 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 106 L C 1.924 178.759 176.870 -0.059 0.000 1.080 106 L CA 1.295 56.112 54.840 -0.037 0.000 0.754 106 L CB -0.777 41.255 42.059 -0.044 0.000 0.893 106 L HN 0.371 nan 8.230 nan 0.000 0.433 107 D N -0.625 119.742 120.400 -0.056 0.000 2.347 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.215 107 D C 2.027 178.300 176.300 -0.045 0.000 0.976 107 D CA 1.524 55.491 54.000 -0.056 0.000 0.884 107 D CB 0.038 40.804 40.800 -0.056 0.000 0.915 107 D HN 0.426 nan 8.370 nan 0.000 0.526 108 T N -2.260 112.273 114.554 -0.035 0.000 3.148 108 T HA 0.027 4.377 4.350 -0.000 0.000 0.253 108 T C 0.848 175.535 174.700 -0.022 0.000 1.134 108 T CA -0.328 61.757 62.100 -0.025 0.000 1.051 108 T CB -0.556 68.303 68.868 -0.015 0.000 0.959 108 T HN -0.047 nan 8.240 nan 0.000 0.525 109 C N 2.986 122.268 119.300 -0.030 0.000 2.251 109 C HA 0.524 4.984 4.460 -0.000 0.000 0.323 109 C C -1.094 173.872 174.990 -0.040 0.000 1.241 109 C CA -1.695 57.316 59.018 -0.011 0.000 1.601 109 C CB 0.927 28.659 27.740 -0.012 0.000 2.251 109 C HN 0.373 nan 8.230 nan 0.000 0.488 110 P HA -0.055 nan 4.420 nan 0.000 0.220 110 P C 0.333 177.419 177.300 -0.357 0.000 1.148 110 P CA 1.366 64.314 63.100 -0.253 0.000 0.803 110 P CB 0.055 31.528 31.700 -0.378 0.000 0.782 111 Y N -1.616 118.662 120.300 -0.037 0.000 2.500 111 Y HA 0.334 4.884 4.550 -0.000 0.000 0.270 111 Y C 1.754 177.627 175.900 -0.045 0.000 1.134 111 Y CA 0.389 58.471 58.100 -0.030 0.000 1.293 111 Y CB -0.649 37.800 38.460 -0.019 0.000 1.063 111 Y HN -0.100 nan 8.280 nan 0.000 0.534 112 G N 1.094 109.917 108.800 0.040 0.000 2.295 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 112 G C 0.708 175.548 174.900 -0.099 0.000 1.055 112 G CA 0.635 45.699 45.100 -0.060 0.000 0.922 112 G HN 0.567 nan 8.290 nan 0.000 0.503 113 V N -2.559 117.334 119.914 -0.035 0.000 3.647 113 V HA 0.552 4.672 4.120 -0.000 0.000 0.279 113 V C 1.334 177.408 176.094 -0.034 0.000 1.314 113 V CA 1.182 63.490 62.300 0.014 0.000 1.125 113 V CB -0.422 31.434 31.823 0.056 0.000 0.907 113 V HN 0.744 nan 8.190 nan 0.000 0.434 114 M N 0.169 119.660 119.600 -0.182 0.000 2.363 114 M HA 0.701 5.181 4.480 -0.000 0.000 0.343 114 M C -1.297 174.807 176.300 -0.326 0.000 1.165 114 M CA -0.600 54.612 55.300 -0.147 0.000 1.046 114 M CB 1.370 33.903 32.600 -0.112 0.000 1.648 114 M HN 0.022 nan 8.290 nan 0.000 0.452 115 Y N 0.588 120.804 120.300 -0.140 0.000 2.509 115 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 115 Y C -0.896 174.951 175.900 -0.087 0.000 1.038 115 Y CA -0.858 57.102 58.100 -0.234 0.000 1.089 115 Y CB 1.489 39.480 38.460 -0.782 0.000 1.241 115 Y HN 0.731 nan 8.280 nan 0.000 0.468 116 W N 4.622 125.930 121.300 0.013 0.000 2.331 116 W HA 0.222 4.882 4.660 -0.000 0.000 0.306 116 W C -0.699 176.027 176.519 0.346 0.000 1.162 116 W CA -0.491 56.935 57.345 0.134 0.000 1.232 116 W CB 1.066 30.583 29.460 0.096 0.000 1.235 116 W HN 0.525 nan 8.180 nan 0.000 0.479 117 N N 4.833 123.333 118.700 -0.333 0.000 2.437 117 N HA -0.029 4.710 4.740 -0.000 0.000 0.243 117 N C 0.954 176.188 175.510 -0.461 0.000 1.041 117 N CA 0.282 53.240 53.050 -0.154 0.000 0.940 117 N CB 0.921 39.362 38.487 -0.076 0.000 1.133 117 N HN 0.475 nan 8.380 nan 0.000 0.506 118 E N 2.255 122.383 120.200 -0.120 0.000 2.153 118 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 118 E C 0.564 177.156 176.600 -0.014 0.000 0.988 118 E CA 0.979 57.395 56.400 0.026 0.000 0.811 118 E CB 0.307 30.090 29.700 0.137 0.000 0.746 118 E HN 0.741 nan 8.360 nan 0.000 0.466 119 E N 0.152 120.317 120.200 -0.059 0.000 2.479 119 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 119 E C 0.872 177.431 176.600 -0.067 0.000 1.049 119 E CA 0.128 56.501 56.400 -0.045 0.000 0.870 119 E CB 0.452 30.126 29.700 -0.044 0.000 0.944 119 E HN 0.016 nan 8.360 nan 0.000 0.492 120 E N 0.231 120.355 120.200 -0.127 0.000 2.562 120 E HA 0.009 4.359 4.350 -0.000 0.000 0.214 120 E C -0.194 176.292 176.600 -0.190 0.000 0.979 120 E CA -0.116 56.206 56.400 -0.130 0.000 1.002 120 E CB 0.174 29.800 29.700 -0.123 0.000 1.048 120 E HN 0.149 nan 8.360 nan 0.000 0.488 121 N N 0.865 119.403 118.700 -0.271 0.000 2.699 121 N HA -0.194 4.546 4.740 -0.000 0.000 0.256 121 N C -1.262 173.923 175.510 -0.542 0.000 0.993 121 N CA 0.633 53.528 53.050 -0.259 0.000 0.759 121 N CB -0.719 37.822 38.487 0.090 0.000 0.906 121 N HN 0.075 nan 8.380 nan 0.000 0.541 122 V N -0.593 118.645 119.914 -1.127 0.000 3.204 122 V HA 0.817 4.937 4.120 -0.000 0.000 0.298 122 V C -0.900 174.746 176.094 -0.747 0.000 1.328 122 V CA -0.285 61.574 62.300 -0.735 0.000 1.035 122 V CB 1.884 33.559 31.823 -0.247 0.000 1.095 122 V HN 0.424 nan 8.190 nan 0.000 0.442 123 A N 3.960 126.686 122.820 -0.157 0.000 2.354 123 A HA 0.819 5.139 4.320 -0.000 0.000 0.269 123 A C -0.364 177.188 177.584 -0.053 0.000 1.109 123 A CA -0.243 51.824 52.037 0.050 0.000 0.800 123 A CB 0.619 19.742 19.000 0.206 0.000 1.045 123 A HN 0.848 nan 8.150 nan 0.000 0.489 124 Q N 0.294 120.064 119.800 -0.049 0.000 2.451 124 Q HA 0.661 5.001 4.340 -0.000 0.000 0.281 124 Q C -1.077 174.646 176.000 -0.461 0.000 1.099 124 Q CA -0.981 54.702 55.803 -0.200 0.000 0.806 124 Q CB 2.684 31.468 28.738 0.076 0.000 1.419 124 Q HN 0.849 nan 8.270 nan 0.000 0.427 125 K N -1.829 117.949 120.400 -1.036 0.000 2.770 125 K HA 0.298 4.618 4.320 -0.000 0.000 0.289 125 K C -1.315 174.599 176.600 -1.143 0.000 1.051 125 K CA -0.783 54.841 56.287 -1.104 0.000 0.814 125 K CB -0.038 32.209 32.500 -0.422 0.000 1.512 125 K HN 0.599 nan 8.250 nan 0.000 0.368 126 C N 2.198 121.198 119.300 -0.500 0.000 2.298 126 C HA 0.131 4.591 4.460 -0.000 0.000 0.395 126 C C 1.514 176.443 174.990 -0.102 0.000 1.526 126 C CA 1.201 60.141 59.018 -0.130 0.000 1.458 126 C CB -1.314 26.473 27.740 0.077 0.000 2.506 126 C HN 0.754 nan 8.230 nan 0.000 0.604 127 T N 2.307 116.842 114.554 -0.032 0.000 3.044 127 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 127 T C 0.914 175.655 174.700 0.068 0.000 1.019 127 T CA 0.387 62.514 62.100 0.044 0.000 0.921 127 T CB -0.249 68.619 68.868 0.000 0.000 1.053 127 T HN 1.032 nan 8.240 nan 0.000 0.533 128 M N 1.305 120.919 119.600 0.023 0.000 2.537 128 M HA -0.226 4.254 4.480 -0.000 0.000 0.205 128 M C 0.082 176.239 176.300 -0.238 0.000 0.450 128 M CA 0.291 55.488 55.300 -0.172 0.000 0.553 128 M CB -2.254 30.110 32.600 -0.393 0.000 2.046 128 M HN 0.629 nan 8.290 nan 0.000 0.797 129 C N -0.683 118.545 119.300 -0.119 0.000 3.312 129 C HA -0.168 4.292 4.460 -0.000 0.000 0.257 129 C C 2.088 176.795 174.990 -0.471 0.000 1.437 129 C CA 0.530 59.392 59.018 -0.261 0.000 2.089 129 C CB -3.122 24.293 27.740 -0.541 0.000 1.377 129 C HN 0.956 nan 8.230 nan 0.000 0.529 130 A N 1.272 123.946 122.820 -0.243 0.000 1.986 130 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 130 A C 2.125 179.452 177.584 -0.429 0.000 1.171 130 A CA 2.050 53.969 52.037 -0.196 0.000 0.640 130 A CB -0.630 18.448 19.000 0.131 0.000 0.811 130 A HN 1.031 nan 8.150 nan 0.000 0.451 131 H N -0.549 117.930 119.070 -0.985 0.000 2.387 131 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 131 H C 1.837 176.742 175.328 -0.704 0.000 1.090 131 H CA 1.541 56.867 56.048 -1.203 0.000 1.332 131 H CB -0.819 28.080 29.762 -1.439 0.000 1.386 131 H HN 0.461 nan 8.280 nan 0.000 0.516 132 L N 0.344 120.709 121.223 -1.430 0.000 2.068 132 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 132 L C 3.019 179.600 176.870 -0.482 0.000 1.076 132 L CA 0.615 54.786 54.840 -1.116 0.000 0.753 132 L CB -0.340 40.779 42.059 -1.565 0.000 0.910 132 L HN 0.155 nan 8.230 nan 0.000 0.439 133 L N -0.308 120.674 121.223 -0.403 0.000 2.127 133 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 133 L C 1.797 178.664 176.870 -0.005 0.000 1.089 133 L CA 1.014 55.773 54.840 -0.133 0.000 0.757 133 L CB -0.580 41.341 42.059 -0.229 0.000 0.899 133 L HN 0.309 nan 8.230 nan 0.000 0.434 134 D N -0.794 119.576 120.400 -0.051 0.000 2.363 134 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 134 D C 0.525 176.850 176.300 0.042 0.000 0.994 134 D CA 0.677 54.711 54.000 0.057 0.000 0.890 134 D CB 0.012 40.896 40.800 0.139 0.000 0.906 134 D HN 0.207 nan 8.370 nan 0.000 0.530 135 D N 0.960 121.351 120.400 -0.015 0.000 2.349 135 D HA 0.026 4.666 4.640 -0.000 0.000 0.232 135 D C 1.013 177.350 176.300 0.061 0.000 1.071 135 D CA -0.264 53.746 54.000 0.018 0.000 0.832 135 D CB 1.375 42.157 40.800 -0.030 0.000 1.086 135 D HN -0.247 nan 8.370 nan 0.000 0.504 136 E N 1.692 121.929 120.200 0.061 0.000 2.153 136 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 136 E C 1.625 178.255 176.600 0.051 0.000 0.988 136 E CA 0.676 57.109 56.400 0.055 0.000 0.811 136 E CB 0.127 29.852 29.700 0.043 0.000 0.746 136 E HN 0.417 nan 8.360 nan 0.000 0.466 137 S N 0.140 115.877 115.700 0.063 0.000 2.419 137 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 137 S C 0.641 175.291 174.600 0.084 0.000 1.019 137 S CA 0.267 58.504 58.200 0.061 0.000 0.982 137 S CB -0.265 62.979 63.200 0.073 0.000 0.789 137 S HN 0.452 nan 8.310 nan 0.000 0.490 138 W N 2.846 124.079 121.300 -0.112 0.000 2.598 138 W HA 0.336 4.995 4.660 -0.000 0.000 0.396 138 W C 1.097 177.530 176.519 -0.144 0.000 1.142 138 W CA -0.536 56.709 57.345 -0.165 0.000 1.568 138 W CB -0.094 29.221 29.460 -0.242 0.000 1.637 138 W HN 0.240 nan 8.180 nan 0.000 0.417 139 A N 6.947 129.472 122.820 -0.491 0.000 1.908 139 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 139 A C -0.291 176.945 177.584 -0.580 0.000 1.181 139 A CA 1.484 53.255 52.037 -0.444 0.000 0.627 139 A CB -1.713 17.083 19.000 -0.340 0.000 0.818 139 A HN 0.494 nan 8.150 nan 0.000 0.445 140 P HA -0.137 nan 4.420 nan 0.000 0.218 140 P C -0.053 177.005 177.300 -0.402 0.000 1.146 140 P CA 1.122 63.755 63.100 -0.778 0.000 0.813 140 P CB -0.182 30.728 31.700 -1.317 0.000 0.778 141 K N -1.001 119.165 120.400 -0.390 0.000 3.156 141 K HA -0.195 4.124 4.320 -0.000 0.000 0.266 141 K C 0.230 176.912 176.600 0.136 0.000 0.966 141 K CA 0.667 56.970 56.287 0.026 0.000 0.719 141 K CB -1.952 30.582 32.500 0.056 0.000 1.333 141 K HN 0.424 nan 8.250 nan 0.000 0.468 142 M N -3.926 115.720 119.600 0.077 0.000 2.603 142 M HA 0.517 4.997 4.480 -0.000 0.000 0.275 142 M C -3.119 173.010 176.300 -0.285 0.000 1.226 142 M CA -2.357 52.802 55.300 -0.235 0.000 0.870 142 M CB 2.264 34.825 32.600 -0.064 0.000 1.716 142 M HN -0.339 nan 8.290 nan 0.000 0.482 143 P HA 0.222 nan 4.420 nan 0.000 0.271 143 P C 0.049 177.180 177.300 -0.281 0.000 1.244 143 P CA -0.379 62.414 63.100 -0.511 0.000 0.793 143 P CB 0.494 31.834 31.700 -0.599 0.000 0.984 144 R N 0.511 120.858 120.500 -0.254 0.000 2.081 144 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 144 R C 2.012 178.224 176.300 -0.147 0.000 1.131 144 R CA 1.533 57.549 56.100 -0.140 0.000 0.960 144 R CB -1.921 28.272 30.300 -0.179 0.000 0.856 144 R HN 0.586 nan 8.270 nan 0.000 0.436 145 C N 0.353 119.502 119.300 -0.252 0.000 2.413 145 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 145 C C 2.849 177.441 174.990 -0.664 0.000 1.228 145 C CA 0.435 59.226 59.018 -0.379 0.000 1.731 145 C CB -1.449 25.999 27.740 -0.487 0.000 2.042 145 C HN 0.474 nan 8.230 nan 0.000 0.468 146 A N -0.133 122.159 122.820 -0.881 0.000 1.948 146 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 146 A C 2.235 179.682 177.584 -0.228 0.000 1.177 146 A CA 2.106 53.723 52.037 -0.700 0.000 0.636 146 A CB -1.162 17.602 19.000 -0.393 0.000 0.815 146 A HN 0.862 nan 8.150 nan 0.000 0.449 147 H N -1.023 117.911 119.070 -0.226 0.000 2.403 147 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 147 H C 1.478 176.747 175.328 -0.099 0.000 1.059 147 H CA 1.296 57.279 56.048 -0.108 0.000 1.363 147 H CB 0.124 29.891 29.762 0.009 0.000 1.410 147 H HN 0.432 nan 8.280 nan 0.000 0.528 148 N N 0.204 118.831 118.700 -0.121 0.000 2.457 148 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 148 N C 0.249 175.675 175.510 -0.141 0.000 1.050 148 N CA 0.059 53.026 53.050 -0.137 0.000 0.906 148 N CB -0.284 38.164 38.487 -0.064 0.000 0.968 148 N HN 0.148 nan 8.380 nan 0.000 0.445 149 C N 0.110 119.336 119.300 -0.124 0.000 2.596 149 C HA 0.237 4.697 4.460 -0.000 0.000 0.414 149 C C 1.832 176.705 174.990 -0.196 0.000 1.396 149 C CA 0.011 58.991 59.018 -0.063 0.000 1.698 149 C CB -0.359 27.428 27.740 0.078 0.000 2.572 149 C HN 0.538 nan 8.230 nan 0.000 0.604 150 G N 2.157 110.856 108.800 -0.169 0.000 3.192 150 G HA2 0.115 4.075 3.960 -0.000 0.000 0.239 150 G HA3 0.115 4.075 3.960 -0.000 0.000 0.239 150 G C 0.939 175.685 174.900 -0.256 0.000 1.084 150 G CA 0.081 45.034 45.100 -0.246 0.000 0.784 150 G HN 0.696 nan 8.290 nan 0.000 0.540 151 S N 0.422 116.026 115.700 -0.160 0.000 2.578 151 S HA 0.248 4.718 4.470 -0.000 0.000 0.231 151 S C 0.377 175.131 174.600 0.256 0.000 0.994 151 S CA -0.652 57.596 58.200 0.079 0.000 0.956 151 S CB -0.091 63.173 63.200 0.107 0.000 0.870 151 S HN 0.370 nan 8.310 nan 0.000 0.494 152 F N -0.114 119.880 119.950 0.074 0.000 3.091 152 F HA -0.232 4.295 4.527 -0.000 0.000 0.288 152 F C 1.128 176.968 175.800 0.067 0.000 0.907 152 F CA -0.127 57.919 58.000 0.076 0.000 1.028 152 F CB -2.453 36.578 39.000 0.052 0.000 1.022 152 F HN 0.091 nan 8.300 nan 0.000 0.665 153 V N -2.034 117.967 119.914 0.146 0.000 2.407 153 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 153 V C 1.128 177.173 176.094 -0.082 0.000 1.041 153 V CA 1.365 63.656 62.300 -0.014 0.000 1.040 153 V CB -0.274 31.432 31.823 -0.194 0.000 0.671 153 V HN 0.310 nan 8.190 nan 0.000 0.455 154 Y N 0.104 120.447 120.300 0.072 0.000 2.301 154 Y HA 0.547 5.097 4.550 -0.000 0.000 0.325 154 Y C 0.378 176.346 175.900 0.113 0.000 1.203 154 Y CA -0.632 57.517 58.100 0.082 0.000 1.255 154 Y CB 0.745 39.248 38.460 0.071 0.000 1.232 154 Y HN 0.083 nan 8.280 nan 0.000 0.501 155 E N 2.621 123.002 120.200 0.302 0.000 2.409 155 E HA 0.235 4.585 4.350 -0.000 0.000 0.259 155 E C -1.957 174.814 176.600 0.285 0.000 0.932 155 E CA -0.491 56.049 56.400 0.232 0.000 0.809 155 E CB 0.719 30.503 29.700 0.139 0.000 1.341 155 E HN 0.481 nan 8.360 nan 0.000 0.405 156 F N 5.716 125.750 119.950 0.140 0.000 2.420 156 F HA 0.550 5.077 4.527 -0.000 0.000 0.342 156 F C -1.427 174.459 175.800 0.143 0.000 1.113 156 F CA -0.655 57.425 58.000 0.132 0.000 1.059 156 F CB 0.506 39.555 39.000 0.082 0.000 1.128 156 F HN 0.312 nan 8.300 nan 0.000 0.475 157 L N 3.016 123.949 121.223 -0.483 0.000 2.469 157 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 157 L C -1.461 175.251 176.870 -0.264 0.000 1.006 157 L CA -1.379 53.305 54.840 -0.260 0.000 0.832 157 L CB 1.764 43.791 42.059 -0.054 0.000 1.421 157 L HN 0.520 nan 8.230 nan 0.000 0.410 158 K N 0.334 120.660 120.400 -0.124 0.000 2.559 158 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 158 K C -1.096 175.461 176.600 -0.072 0.000 0.958 158 K CA -0.068 56.113 56.287 -0.177 0.000 0.901 158 K CB 1.468 33.788 32.500 -0.301 0.000 1.124 158 K HN 0.972 nan 8.250 nan 0.000 0.437 159 T N 0.585 115.161 114.554 0.036 0.000 2.626 159 T HA 0.383 4.732 4.350 -0.000 0.000 0.299 159 T C -0.902 173.869 174.700 0.117 0.000 1.181 159 T CA -0.422 61.707 62.100 0.048 0.000 1.053 159 T CB 1.043 69.925 68.868 0.024 0.000 1.566 159 T HN 0.606 nan 8.240 nan 0.000 0.486 160 T N 0.566 115.156 114.554 0.060 0.000 2.899 160 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 160 T C -2.017 172.720 174.700 0.061 0.000 1.004 160 T CA -1.388 60.751 62.100 0.064 0.000 1.043 160 T CB 0.861 69.738 68.868 0.015 0.000 1.013 160 T HN 0.303 nan 8.240 nan 0.000 0.518 161 P HA -0.054 nan 4.420 nan 0.000 0.218 161 P C 1.141 178.408 177.300 -0.055 0.000 1.148 161 P CA 0.893 64.020 63.100 0.044 0.000 0.822 161 P CB 0.080 31.835 31.700 0.092 0.000 0.784 162 E N -0.152 120.029 120.200 -0.033 0.000 2.051 162 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 162 E C 2.147 178.699 176.600 -0.081 0.000 0.991 162 E CA 1.610 57.983 56.400 -0.046 0.000 0.799 162 E CB -1.391 28.294 29.700 -0.025 0.000 0.748 162 E HN 0.149 nan 8.360 nan 0.000 0.449 163 A N 0.394 123.161 122.820 -0.089 0.000 1.930 163 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 163 A C 2.163 179.633 177.584 -0.191 0.000 1.175 163 A CA 1.732 53.702 52.037 -0.110 0.000 0.627 163 A CB -0.445 18.505 19.000 -0.083 0.000 0.815 163 A HN 0.250 nan 8.150 nan 0.000 0.443 164 M N 0.211 119.629 119.600 -0.303 0.000 2.175 164 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 164 M C 2.127 178.190 176.300 -0.396 0.000 1.063 164 M CA 1.540 56.536 55.300 -0.507 0.000 1.119 164 M CB -0.631 31.371 32.600 -0.997 0.000 1.377 164 M HN 0.369 nan 8.290 nan 0.000 0.415 165 A N -0.085 122.578 122.820 -0.262 0.000 1.883 165 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 165 A C 2.263 179.760 177.584 -0.145 0.000 1.186 165 A CA 2.201 54.135 52.037 -0.172 0.000 0.624 165 A CB -0.866 18.078 19.000 -0.093 0.000 0.822 165 A HN 0.602 nan 8.150 nan 0.000 0.444 166 K N -0.176 120.149 120.400 -0.126 0.000 2.026 166 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 166 K C 2.202 178.737 176.600 -0.108 0.000 1.048 166 K CA 1.884 58.115 56.287 -0.094 0.000 0.929 166 K CB -0.204 32.250 32.500 -0.077 0.000 0.713 166 K HN 0.443 nan 8.250 nan 0.000 0.439 167 K N 0.314 120.624 120.400 -0.151 0.000 2.026 167 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 167 K C 1.890 178.392 176.600 -0.163 0.000 1.048 167 K CA 1.488 57.684 56.287 -0.152 0.000 0.929 167 K CB -0.005 32.379 32.500 -0.193 0.000 0.713 167 K HN 0.021 nan 8.250 nan 0.000 0.439 168 V N 1.442 121.212 119.914 -0.240 0.000 2.332 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 168 V C 2.303 178.345 176.094 -0.087 0.000 1.055 168 V CA 2.193 64.363 62.300 -0.217 0.000 1.038 168 V CB -0.451 31.194 31.823 -0.296 0.000 0.651 168 V HN 0.473 nan 8.190 nan 0.000 0.450 169 E N 0.036 120.190 120.200 -0.077 0.000 2.072 169 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 169 E C 2.170 178.757 176.600 -0.023 0.000 0.985 169 E CA 1.374 57.754 56.400 -0.035 0.000 0.801 169 E CB -0.019 29.660 29.700 -0.035 0.000 0.750 169 E HN 0.735 nan 8.360 nan 0.000 0.452 170 E N 0.064 120.244 120.200 -0.034 0.000 2.152 170 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 170 E C 1.345 177.941 176.600 -0.007 0.000 0.983 170 E CA 0.861 57.249 56.400 -0.020 0.000 0.818 170 E CB 0.100 29.783 29.700 -0.028 0.000 0.758 170 E HN 0.317 nan 8.360 nan 0.000 0.467 171 E N -0.210 119.984 120.200 -0.011 0.000 2.498 171 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 171 E C 0.434 177.059 176.600 0.041 0.000 1.013 171 E CA 0.076 56.483 56.400 0.013 0.000 0.927 171 E CB 0.990 30.691 29.700 0.001 0.000 1.012 171 E HN 0.267 nan 8.360 nan 0.000 0.482 172 G N 2.431 111.253 108.800 0.037 0.000 2.356 172 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 172 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 172 G C 0.172 175.135 174.900 0.105 0.000 1.022 172 G CA 0.175 45.316 45.100 0.069 0.000 0.961 172 G HN 0.175 nan 8.290 nan 0.000 0.510 173 L N -0.862 120.413 121.223 0.087 0.000 2.452 173 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 173 L C 0.817 177.840 176.870 0.255 0.000 1.188 173 L CA 0.092 55.026 54.840 0.156 0.000 0.821 173 L CB 0.588 42.689 42.059 0.070 0.000 1.102 173 L HN 0.383 nan 8.230 nan 0.000 0.470 174 E N 0.357 120.753 120.200 0.327 0.000 2.416 174 E HA 0.569 4.919 4.350 -0.000 0.000 0.273 174 E C -1.321 175.455 176.600 0.293 0.000 0.935 174 E CA -0.833 55.744 56.400 0.294 0.000 0.784 174 E CB 2.724 32.556 29.700 0.219 0.000 1.301 174 E HN 0.373 nan 8.360 nan 0.000 0.454 175 V N -1.612 118.406 119.914 0.173 0.000 2.994 175 V HA 0.603 4.723 4.120 -0.000 0.000 0.318 175 V C -0.098 176.075 176.094 0.131 0.000 1.085 175 V CA -0.969 61.393 62.300 0.103 0.000 0.998 175 V CB 1.117 32.909 31.823 -0.053 0.000 1.063 175 V HN 0.596 nan 8.190 nan 0.000 0.447 176 I N 1.584 122.233 120.570 0.133 0.000 2.474 176 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 176 I C 0.586 176.850 176.117 0.246 0.000 1.048 176 I CA -0.461 60.921 61.300 0.135 0.000 1.383 176 I CB 0.928 39.007 38.000 0.130 0.000 1.412 176 I HN 0.815 nan 8.210 nan 0.000 0.531 177 K N 4.316 124.804 120.400 0.147 0.000 4.007 177 K HA -0.178 4.142 4.320 -0.000 0.000 0.279 177 K C -2.154 174.509 176.600 0.106 0.000 0.919 177 K CA -0.246 56.093 56.287 0.086 0.000 0.800 177 K CB -0.908 31.576 32.500 -0.027 0.000 1.572 177 K HN 0.468 nan 8.250 nan 0.000 0.443 178 P HA -0.240 nan 4.420 nan 0.000 0.218 178 P C 1.336 178.675 177.300 0.064 0.000 1.149 178 P CA 1.152 64.305 63.100 0.088 0.000 0.817 178 P CB 0.117 31.867 31.700 0.084 0.000 0.785 179 E N 0.736 120.963 120.200 0.044 0.000 2.209 179 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 179 E C 1.782 178.391 176.600 0.016 0.000 0.993 179 E CA 1.183 57.599 56.400 0.026 0.000 0.819 179 E CB -1.441 28.267 29.700 0.013 0.000 0.745 179 E HN 0.302 nan 8.360 nan 0.000 0.477 180 L N 0.510 121.738 121.223 0.008 0.000 2.265 180 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 180 L C 1.668 178.554 176.870 0.026 0.000 1.117 180 L CA 0.821 55.657 54.840 -0.008 0.000 0.782 180 L CB -0.807 41.218 42.059 -0.056 0.000 0.914 180 L HN 0.392 nan 8.230 nan 0.000 0.441 181 G N 0.248 109.078 108.800 0.050 0.000 2.249 181 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 181 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 181 G C 0.848 175.788 174.900 0.067 0.000 1.036 181 G CA 0.680 45.813 45.100 0.056 0.000 0.824 181 G HN 0.445 nan 8.290 nan 0.000 0.504 182 T N -2.610 112.002 114.554 0.097 0.000 3.067 182 T HA 0.282 4.632 4.350 -0.000 0.000 0.257 182 T C 1.010 175.763 174.700 0.088 0.000 1.105 182 T CA 0.897 63.062 62.100 0.108 0.000 1.104 182 T CB -0.041 68.943 68.868 0.193 0.000 0.925 182 T HN 0.836 nan 8.240 nan 0.000 0.498 183 K N 1.280 121.729 120.400 0.082 0.000 3.939 183 K HA -0.100 4.220 4.320 -0.000 0.000 0.281 183 K C -2.751 173.867 176.600 0.030 0.000 0.981 183 K CA -0.142 56.184 56.287 0.064 0.000 0.833 183 K CB -1.443 31.105 32.500 0.080 0.000 1.501 183 K HN 0.387 nan 8.250 nan 0.000 0.445 184 P HA -0.057 nan 4.420 nan 0.000 0.270 184 P C 0.264 177.479 177.300 -0.142 0.000 1.223 184 P CA -0.040 62.994 63.100 -0.110 0.000 0.785 184 P CB 0.477 32.063 31.700 -0.190 0.000 0.923 185 R N 0.099 120.577 120.500 -0.037 0.000 2.472 185 R HA 0.280 4.620 4.340 -0.000 0.000 0.279 185 R C -0.834 175.558 176.300 0.154 0.000 0.953 185 R CA -0.112 56.081 56.100 0.154 0.000 1.088 185 R CB -0.092 30.310 30.300 0.170 0.000 1.197 185 R HN 0.109 nan 8.270 nan 0.000 0.536 186 V N 2.462 122.334 119.914 -0.070 0.000 2.328 186 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 186 V C -0.967 174.982 176.094 -0.242 0.000 1.021 186 V CA -0.667 61.603 62.300 -0.048 0.000 0.838 186 V CB 0.382 32.178 31.823 -0.044 0.000 0.999 186 V HN 0.094 nan 8.190 nan 0.000 0.447 187 Y N 3.711 123.939 120.300 -0.120 0.000 2.453 187 Y HA 0.655 5.205 4.550 0.000 0.000 0.326 187 Y C -0.355 175.333 175.900 -0.353 0.000 1.186 187 Y CA -0.758 57.282 58.100 -0.102 0.000 1.200 187 Y CB 1.520 39.971 38.460 -0.016 0.000 1.247 187 Y HN 0.504 nan 8.280 nan 0.000 0.482 188 Y N 0.694 121.103 120.300 0.181 0.000 2.409 188 Y HA 0.433 4.983 4.550 -0.000 0.000 0.343 188 Y C -0.229 175.731 175.900 0.101 0.000 0.973 188 Y CA -1.223 56.931 58.100 0.090 0.000 1.064 188 Y CB 1.954 40.434 38.460 0.033 0.000 1.207 188 Y HN 0.349 nan 8.280 nan 0.000 0.452 189 K N 2.595 123.106 120.400 0.184 0.000 2.221 189 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 189 K C -0.375 176.292 176.600 0.111 0.000 0.944 189 K CA -0.394 55.976 56.287 0.137 0.000 0.823 189 K CB 0.575 33.127 32.500 0.086 0.000 1.113 189 K HN 0.836 nan 8.250 nan 0.000 0.431 190 N N 2.833 121.605 118.700 0.121 0.000 2.754 190 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 190 N C 0.459 175.839 175.510 -0.217 0.000 1.093 190 N CA 0.503 53.532 53.050 -0.034 0.000 0.699 190 N CB -0.963 37.467 38.487 -0.095 0.000 1.016 190 N HN 0.568 nan 8.380 nan 0.000 0.552 191 L N 0.532 121.772 121.223 0.028 0.000 2.265 191 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 191 L C 2.292 179.180 176.870 0.031 0.000 1.117 191 L CA 1.628 56.495 54.840 0.045 0.000 0.782 191 L CB -0.673 41.460 42.059 0.123 0.000 0.914 191 L HN 0.438 nan 8.230 nan 0.000 0.441 192 Y N -1.605 118.769 120.300 0.125 0.000 2.256 192 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 192 Y C 2.304 178.271 175.900 0.112 0.000 1.155 192 Y CA 1.016 59.181 58.100 0.109 0.000 1.203 192 Y CB -1.087 37.429 38.460 0.095 0.000 0.980 192 Y HN -0.001 nan 8.280 nan 0.000 0.530 193 R N -0.187 119.949 120.500 -0.606 0.000 2.117 193 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 193 R C 2.041 178.324 176.300 -0.027 0.000 1.143 193 R CA 1.807 57.727 56.100 -0.300 0.000 0.968 193 R CB -1.148 28.925 30.300 -0.379 0.000 0.863 193 R HN 0.555 nan 8.270 nan 0.000 0.444 194 F N 0.978 120.850 119.950 -0.130 0.000 2.383 194 F HA 0.063 4.590 4.527 -0.000 0.000 0.287 194 F C 1.942 177.716 175.800 -0.042 0.000 1.069 194 F CA 0.741 58.690 58.000 -0.086 0.000 1.402 194 F CB 0.313 39.248 39.000 -0.109 0.000 1.116 194 F HN -0.065 nan 8.300 nan 0.000 0.549 195 E N -0.203 120.085 120.200 0.145 0.000 2.250 195 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 195 E C 0.518 177.148 176.600 0.051 0.000 0.986 195 E CA 0.312 56.764 56.400 0.088 0.000 0.849 195 E CB 0.275 30.059 29.700 0.140 0.000 0.797 195 E HN 0.119 nan 8.360 nan 0.000 0.482 196 K N 0.706 121.167 120.400 0.102 0.000 2.502 196 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 196 K C 0.175 176.821 176.600 0.076 0.000 1.043 196 K CA -0.516 55.838 56.287 0.113 0.000 0.999 196 K CB 0.499 33.118 32.500 0.198 0.000 1.343 196 K HN -0.097 nan 8.250 nan 0.000 0.513 197 N N -0.532 118.210 118.700 0.071 0.000 2.697 197 N HA 0.413 5.153 4.740 -0.000 0.000 0.272 197 N C -1.174 174.372 175.510 0.061 0.000 1.381 197 N CA -0.425 52.619 53.050 -0.009 0.000 0.797 197 N CB 1.879 40.300 38.487 -0.111 0.000 1.523 197 N HN 0.475 nan 8.380 nan 0.000 0.518 198 Y N -2.721 117.571 120.300 -0.013 0.000 2.644 198 Y HA 0.766 5.316 4.550 -0.000 0.000 0.338 198 Y C -1.294 174.580 175.900 -0.044 0.000 1.119 198 Y CA -1.112 56.980 58.100 -0.014 0.000 1.060 198 Y CB 0.749 39.212 38.460 0.004 0.000 1.294 198 Y HN 0.182 nan 8.280 nan 0.000 0.472 199 V N 1.285 121.331 119.914 0.221 0.000 2.656 199 V HA 0.836 4.956 4.120 -0.000 0.000 0.307 199 V C -1.053 175.084 176.094 0.071 0.000 1.051 199 V CA 0.217 62.586 62.300 0.115 0.000 0.893 199 V CB 1.780 33.680 31.823 0.128 0.000 0.999 199 V HN 1.210 nan 8.190 nan 0.000 0.426 200 T N 4.129 118.596 114.554 -0.145 0.000 2.821 200 T HA 0.917 5.267 4.350 -0.000 0.000 0.306 200 T C -0.959 173.335 174.700 -0.676 0.000 1.313 200 T CA 0.308 62.029 62.100 -0.631 0.000 1.012 200 T CB 1.716 70.359 68.868 -0.376 0.000 1.298 200 T HN 1.959 nan 8.240 nan 0.000 0.502 201 A N 0.451 122.681 122.820 -0.983 0.000 2.515 201 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 201 A C -0.602 176.732 177.584 -0.416 0.000 1.065 201 A CA -0.320 51.395 52.037 -0.537 0.000 0.641 201 A CB 0.717 19.570 19.000 -0.246 0.000 1.306 201 A HN 1.399 nan 8.150 nan 0.000 0.441 202 G N 0.206 108.885 108.800 -0.202 0.000 2.644 202 G HA2 0.584 4.544 3.960 -0.000 0.000 0.300 202 G HA3 0.584 4.544 3.960 -0.000 0.000 0.300 202 G C -1.087 173.923 174.900 0.184 0.000 1.395 202 G CA -0.311 44.787 45.100 -0.003 0.000 0.964 202 G HN 0.486 nan 8.290 nan 0.000 0.511 203 I N 2.020 122.699 120.570 0.182 0.000 2.395 203 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 203 I C 0.193 176.412 176.117 0.169 0.000 1.023 203 I CA -0.191 61.205 61.300 0.160 0.000 1.350 203 I CB 1.369 39.477 38.000 0.181 0.000 1.409 203 I HN 0.225 nan 8.210 nan 0.000 0.507 204 L N 6.299 127.572 121.223 0.084 0.000 2.381 204 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 204 L C -0.974 175.894 176.870 -0.003 0.000 0.997 204 L CA -0.973 53.893 54.840 0.042 0.000 0.818 204 L CB 2.080 44.094 42.059 -0.075 0.000 1.310 204 L HN 0.135 nan 8.230 nan 0.000 0.416 205 V N 2.220 122.147 119.914 0.022 0.000 2.409 205 V HA 0.268 4.387 4.120 -0.000 0.000 0.290 205 V C -0.052 176.036 176.094 -0.010 0.000 1.017 205 V CA -0.294 61.974 62.300 -0.054 0.000 0.841 205 V CB 1.200 32.923 31.823 -0.167 0.000 1.003 205 V HN 0.915 nan 8.190 nan 0.000 0.426 206 Q N 3.444 123.224 119.800 -0.034 0.000 2.487 206 Q HA -0.249 4.091 4.340 -0.000 0.000 0.279 206 Q C 1.217 177.201 176.000 -0.026 0.000 1.228 206 Q CA 0.824 56.613 55.803 -0.023 0.000 0.873 206 Q CB -1.367 27.368 28.738 -0.006 0.000 1.260 206 Q HN 1.608 nan 8.270 nan 0.000 0.471 207 G N -0.910 107.859 108.800 -0.052 0.000 2.179 207 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 207 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 207 G C -0.206 174.645 174.900 -0.081 0.000 0.977 207 G CA 0.373 45.424 45.100 -0.082 0.000 0.641 207 G HN 0.423 nan 8.290 nan 0.000 0.533 208 D N -0.369 120.016 120.400 -0.025 0.000 2.457 208 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 208 D C 0.558 176.895 176.300 0.061 0.000 1.041 208 D CA -0.280 53.726 54.000 0.009 0.000 0.861 208 D CB 1.516 42.340 40.800 0.039 0.000 1.394 208 D HN 0.159 nan 8.370 nan 0.000 0.473 209 C N 1.828 121.172 119.300 0.074 0.000 2.590 209 C HA 0.034 4.494 4.460 -0.000 0.000 0.411 209 C C 0.454 175.538 174.990 0.157 0.000 1.420 209 C CA -0.286 58.809 59.018 0.129 0.000 1.643 209 C CB -1.706 26.114 27.740 0.134 0.000 2.528 209 C HN 0.367 nan 8.230 nan 0.000 0.606 210 F N 3.612 123.588 119.950 0.042 0.000 2.385 210 F HA 0.360 4.887 4.527 -0.000 0.000 0.360 210 F C 0.340 176.170 175.800 0.050 0.000 1.122 210 F CA -0.372 57.650 58.000 0.038 0.000 1.090 210 F CB 0.372 39.390 39.000 0.031 0.000 1.150 210 F HN 0.674 nan 8.300 nan 0.000 0.472 211 E N 3.805 123.660 120.200 -0.575 0.000 2.266 211 E HA 0.460 4.810 4.350 -0.000 0.000 0.277 211 E C 0.758 177.011 176.600 -0.578 0.000 1.018 211 E CA 0.395 56.564 56.400 -0.385 0.000 0.840 211 E CB 1.074 30.636 29.700 -0.229 0.000 1.082 211 E HN 0.998 nan 8.360 nan 0.000 0.395 212 G N 2.451 111.137 108.800 -0.189 0.000 2.175 212 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 212 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 212 G C 0.247 175.239 174.900 0.153 0.000 0.982 212 G CA -0.014 45.047 45.100 -0.066 0.000 0.641 212 G HN 0.812 nan 8.290 nan 0.000 0.527 213 A N 0.416 123.425 122.820 0.315 0.000 2.477 213 A HA 0.552 4.872 4.320 -0.000 0.000 0.246 213 A C 0.615 178.306 177.584 0.178 0.000 1.078 213 A CA 0.504 52.770 52.037 0.382 0.000 0.770 213 A CB 0.264 19.509 19.000 0.408 0.000 1.011 213 A HN 0.428 nan 8.150 nan 0.000 0.494 214 K N 1.693 122.170 120.400 0.128 0.000 2.248 214 K HA 0.482 4.802 4.320 -0.000 0.000 0.281 214 K C -1.092 175.527 176.600 0.031 0.000 1.054 214 K CA -0.343 55.988 56.287 0.075 0.000 0.903 214 K CB 1.448 33.988 32.500 0.066 0.000 1.077 214 K HN 0.400 nan 8.250 nan 0.000 0.474 215 V N 3.369 123.283 119.914 -0.000 0.000 2.540 215 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 215 V C -0.363 175.766 176.094 0.058 0.000 1.035 215 V CA -0.983 61.268 62.300 -0.081 0.000 0.873 215 V CB 1.890 33.426 31.823 -0.478 0.000 0.992 215 V HN 0.436 nan 8.190 nan 0.000 0.428 216 V N 5.333 125.268 119.914 0.034 0.000 2.540 216 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 216 V C -0.711 175.395 176.094 0.019 0.000 1.035 216 V CA -0.636 61.668 62.300 0.006 0.000 0.873 216 V CB 1.940 33.758 31.823 -0.009 0.000 0.992 216 V HN 0.692 nan 8.190 nan 0.000 0.428 217 L N 5.623 126.770 121.223 -0.126 0.000 2.305 217 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 217 L C -0.351 176.508 176.870 -0.018 0.000 1.013 217 L CA 0.185 54.992 54.840 -0.055 0.000 0.819 217 L CB 0.986 42.878 42.059 -0.279 0.000 1.227 217 L HN 0.602 nan 8.230 nan 0.000 0.417 218 K N 2.757 123.204 120.400 0.079 0.000 2.318 218 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 218 K C -0.965 175.692 176.600 0.096 0.000 0.942 218 K CA -0.731 55.593 56.287 0.061 0.000 0.808 218 K CB 2.077 34.591 32.500 0.023 0.000 1.189 218 K HN 0.652 nan 8.250 nan 0.000 0.428 219 S N 0.067 115.772 115.700 0.008 0.000 2.519 219 S HA 0.605 5.075 4.470 -0.000 0.000 0.309 219 S C 0.827 175.363 174.600 -0.106 0.000 1.100 219 S CA 0.026 58.142 58.200 -0.141 0.000 1.059 219 S CB 1.438 64.474 63.200 -0.273 0.000 1.008 219 S HN 0.931 nan 8.310 nan 0.000 0.478 220 G N 2.739 111.472 108.800 -0.112 0.000 2.855 220 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.231 220 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.231 220 G C 0.891 175.763 174.900 -0.046 0.000 1.242 220 G CA 0.667 45.721 45.100 -0.076 0.000 0.789 220 G HN 2.246 nan 8.290 nan 0.000 0.517 221 G N -0.744 108.034 108.800 -0.037 0.000 4.386 221 G HA2 0.324 4.284 3.960 -0.000 0.000 0.219 221 G HA3 0.324 4.284 3.960 -0.000 0.000 0.219 221 G C 0.076 174.964 174.900 -0.020 0.000 0.758 221 G CA 0.833 45.919 45.100 -0.024 0.000 0.861 221 G HN 1.348 nan 8.290 nan 0.000 0.642 222 K N 1.210 121.596 120.400 -0.024 0.000 2.159 222 K HA 0.663 4.983 4.320 -0.000 0.000 0.266 222 K C -0.328 176.260 176.600 -0.021 0.000 0.975 222 K CA -0.743 55.531 56.287 -0.022 0.000 0.865 222 K CB 2.398 34.884 32.500 -0.024 0.000 1.087 222 K HN 0.079 nan 8.250 nan 0.000 0.446 223 E N 2.351 122.535 120.200 -0.026 0.000 2.465 223 E HA -0.060 4.290 4.350 -0.000 0.000 0.260 223 E C -0.176 176.393 176.600 -0.051 0.000 0.980 223 E CA -0.139 56.236 56.400 -0.042 0.000 0.927 223 E CB 0.749 30.419 29.700 -0.050 0.000 0.934 223 E HN 0.560 nan 8.360 nan 0.000 0.459 224 V N 3.396 123.268 119.914 -0.069 0.000 3.455 224 V HA 0.340 4.460 4.120 -0.000 0.000 0.250 224 V C 0.279 176.269 176.094 -0.172 0.000 1.230 224 V CA 0.824 63.083 62.300 -0.067 0.000 1.105 224 V CB 0.492 32.334 31.823 0.032 0.000 0.850 224 V HN 0.737 nan 8.190 nan 0.000 0.461 225 A N -0.091 122.537 122.820 -0.319 0.000 2.601 225 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 225 A C -0.743 176.485 177.584 -0.594 0.000 1.075 225 A CA 0.255 51.983 52.037 -0.514 0.000 0.671 225 A CB 1.767 20.267 19.000 -0.833 0.000 1.277 225 A HN 0.545 nan 8.150 nan 0.000 0.417 226 S N -0.679 114.780 115.700 -0.402 0.000 2.567 226 S HA 1.005 5.475 4.470 -0.000 0.000 0.270 226 S C -0.605 174.092 174.600 0.162 0.000 1.152 226 S CA 0.059 58.204 58.200 -0.092 0.000 0.835 226 S CB 1.166 64.339 63.200 -0.045 0.000 1.115 226 S HN 2.713 nan 8.310 nan 0.000 0.459 227 A N 0.976 123.957 122.820 0.268 0.000 2.540 227 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 227 A C -1.878 175.788 177.584 0.136 0.000 1.083 227 A CA -0.909 51.262 52.037 0.223 0.000 0.650 227 A CB 0.906 20.107 19.000 0.336 0.000 1.292 227 A HN 0.844 nan 8.150 nan 0.000 0.435 228 E N 1.067 121.334 120.200 0.112 0.000 2.187 228 E HA 0.507 4.856 4.350 -0.000 0.000 0.268 228 E C -0.261 176.400 176.600 0.101 0.000 0.896 228 E CA -0.609 55.847 56.400 0.093 0.000 0.766 228 E CB 1.823 31.566 29.700 0.073 0.000 1.142 228 E HN 0.803 nan 8.360 nan 0.000 0.408 229 T N 0.913 115.538 114.554 0.118 0.000 2.937 229 T HA -0.002 4.348 4.350 -0.000 0.000 0.316 229 T C 0.493 175.235 174.700 0.070 0.000 1.079 229 T CA -0.726 61.450 62.100 0.128 0.000 1.131 229 T CB 0.301 69.274 68.868 0.175 0.000 1.000 229 T HN 0.512 nan 8.240 nan 0.000 0.549 230 N N 1.697 120.430 118.700 0.054 0.000 2.381 230 N HA 0.183 4.923 4.740 -0.000 0.000 0.289 230 N C 0.863 176.381 175.510 0.013 0.000 1.288 230 N CA -1.013 52.067 53.050 0.050 0.000 0.960 230 N CB -0.398 38.114 38.487 0.042 0.000 1.116 230 N HN 0.693 nan 8.380 nan 0.000 0.557 231 F N -2.998 116.880 119.950 -0.119 0.000 2.546 231 F HA 0.294 4.821 4.527 -0.000 0.000 0.298 231 F C 0.965 176.615 175.800 -0.249 0.000 1.120 231 F CA 0.074 57.936 58.000 -0.230 0.000 1.456 231 F CB -0.699 38.101 39.000 -0.332 0.000 1.088 231 F HN 0.245 nan 8.300 nan 0.000 0.572 232 F N 1.049 120.678 119.950 -0.535 0.000 2.693 232 F HA 0.393 4.919 4.527 -0.000 0.000 0.303 232 F C 1.874 177.600 175.800 -0.124 0.000 1.097 232 F CA 0.219 57.999 58.000 -0.366 0.000 1.330 232 F CB 0.169 38.874 39.000 -0.492 0.000 1.067 232 F HN 0.208 nan 8.300 nan 0.000 0.565 233 G N 1.035 109.874 108.800 0.066 0.000 2.168 233 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 233 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 233 G C 0.020 174.990 174.900 0.117 0.000 0.997 233 G CA 0.124 45.301 45.100 0.128 0.000 0.708 233 G HN 0.435 nan 8.290 nan 0.000 0.520 234 E N -1.058 119.169 120.200 0.044 0.000 2.232 234 E HA 0.777 5.127 4.350 -0.000 0.000 0.265 234 E C -0.119 176.483 176.600 0.003 0.000 1.001 234 E CA -0.680 55.684 56.400 -0.059 0.000 0.870 234 E CB 1.251 30.847 29.700 -0.172 0.000 1.175 234 E HN 0.633 nan 8.360 nan 0.000 0.407 235 F N -1.168 118.673 119.950 -0.183 0.000 2.668 235 F HA 0.644 5.171 4.527 -0.000 0.000 0.309 235 F C -1.424 174.155 175.800 -0.367 0.000 1.117 235 F CA -1.139 56.691 58.000 -0.284 0.000 0.951 235 F CB 1.561 40.325 39.000 -0.394 0.000 1.323 235 F HN 0.238 nan 8.300 nan 0.000 0.451 236 K N 3.017 123.268 120.400 -0.249 0.000 2.615 236 K HA 0.457 4.777 4.320 -0.000 0.000 0.249 236 K C -2.401 174.204 176.600 0.008 0.000 0.977 236 K CA -0.424 55.705 56.287 -0.263 0.000 0.833 236 K CB 1.230 33.556 32.500 -0.290 0.000 1.208 236 K HN 0.791 nan 8.250 nan 0.000 0.443 237 F N 3.453 123.512 119.950 0.181 0.000 2.313 237 F HA 0.220 4.747 4.527 -0.000 0.000 0.369 237 F C 0.697 176.552 175.800 0.091 0.000 1.109 237 F CA -0.879 57.191 58.000 0.117 0.000 1.132 237 F CB 0.985 40.054 39.000 0.116 0.000 1.291 237 F HN 0.473 nan 8.300 nan 0.000 0.496 238 D N 1.908 122.445 120.400 0.228 0.000 2.478 238 D HA 0.501 5.141 4.640 -0.000 0.000 0.263 238 D C 0.321 176.654 176.300 0.055 0.000 1.153 238 D CA 0.317 54.431 54.000 0.190 0.000 1.038 238 D CB 1.750 42.662 40.800 0.188 0.000 1.120 238 D HN 0.624 nan 8.370 nan 0.000 0.564 239 A N 0.372 123.265 122.820 0.122 0.000 2.869 239 A HA -0.190 4.130 4.320 -0.000 0.000 0.280 239 A C -0.177 177.442 177.584 0.059 0.000 1.458 239 A CA 0.558 52.634 52.037 0.064 0.000 0.776 239 A CB -2.274 16.574 19.000 -0.253 0.000 1.028 239 A HN 0.382 nan 8.150 nan 0.000 0.547 240 L N 0.894 122.159 121.223 0.069 0.000 2.292 240 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 240 L C 0.372 177.308 176.870 0.110 0.000 1.065 240 L CA -0.812 54.055 54.840 0.045 0.000 0.806 240 L CB 0.804 42.789 42.059 -0.124 0.000 1.175 240 L HN 0.332 nan 8.230 nan 0.000 0.431 241 D N 1.945 122.454 120.400 0.181 0.000 2.358 241 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 241 D C -0.062 176.359 176.300 0.202 0.000 1.163 241 D CA -0.337 53.756 54.000 0.156 0.000 0.945 241 D CB 0.758 41.635 40.800 0.128 0.000 1.152 241 D HN 0.393 nan 8.370 nan 0.000 0.451 242 N N -0.020 118.756 118.700 0.126 0.000 2.441 242 N HA 0.386 5.126 4.740 -0.000 0.000 0.251 242 N C 0.572 176.156 175.510 0.124 0.000 1.242 242 N CA 0.399 53.522 53.050 0.122 0.000 0.898 242 N CB 1.086 39.608 38.487 0.059 0.000 1.100 242 N HN 0.621 nan 8.380 nan 0.000 0.443 243 G N -0.163 108.720 108.800 0.138 0.000 2.359 243 G HA2 0.067 4.027 3.960 -0.000 0.000 0.293 243 G HA3 0.067 4.027 3.960 -0.000 0.000 0.293 243 G C -1.781 173.121 174.900 0.004 0.000 1.300 243 G CA -0.803 44.289 45.100 -0.013 0.000 0.888 243 G HN 0.502 nan 8.290 nan 0.000 0.541 244 E N -0.288 119.811 120.200 -0.169 0.000 2.151 244 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 244 E C -1.110 175.369 176.600 -0.202 0.000 0.936 244 E CA -0.633 55.731 56.400 -0.060 0.000 0.777 244 E CB 0.919 30.591 29.700 -0.046 0.000 1.108 244 E HN 0.408 nan 8.360 nan 0.000 0.401 245 Y N 1.048 121.363 120.300 0.026 0.000 2.659 245 Y HA 0.490 5.039 4.550 -0.000 0.000 0.333 245 Y C 0.074 175.995 175.900 0.035 0.000 1.064 245 Y CA -0.944 57.175 58.100 0.031 0.000 1.141 245 Y CB 2.250 40.742 38.460 0.054 0.000 1.316 245 Y HN 0.289 nan 8.280 nan 0.000 0.509 246 T N 1.443 116.128 114.554 0.219 0.000 2.881 246 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 246 T C -1.316 173.468 174.700 0.140 0.000 1.000 246 T CA -0.636 61.542 62.100 0.130 0.000 0.978 246 T CB 1.153 70.058 68.868 0.063 0.000 0.997 246 T HN 0.318 nan 8.240 nan 0.000 0.443 247 V N 3.776 123.770 119.914 0.134 0.000 2.398 247 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 247 V C -0.073 176.079 176.094 0.097 0.000 1.026 247 V CA -0.764 61.623 62.300 0.144 0.000 0.868 247 V CB 1.527 33.475 31.823 0.210 0.000 0.982 247 V HN 0.838 nan 8.190 nan 0.000 0.443 248 E N 5.113 125.353 120.200 0.068 0.000 2.199 248 E HA 0.626 4.976 4.350 -0.000 0.000 0.265 248 E C -1.277 175.354 176.600 0.051 0.000 0.882 248 E CA -0.556 55.876 56.400 0.053 0.000 0.759 248 E CB 2.823 32.539 29.700 0.027 0.000 1.148 248 E HN 0.533 nan 8.360 nan 0.000 0.412 249 I N 2.068 122.698 120.570 0.101 0.000 2.465 249 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 249 I C -0.602 175.561 176.117 0.077 0.000 1.014 249 I CA -0.601 60.749 61.300 0.084 0.000 1.093 249 I CB 1.728 39.810 38.000 0.137 0.000 1.267 249 I HN 0.401 nan 8.210 nan 0.000 0.431 250 D N 5.869 126.298 120.400 0.048 0.000 2.629 250 D HA 0.735 5.375 4.640 -0.000 0.000 0.250 250 D C -1.474 174.840 176.300 0.022 0.000 1.126 250 D CA -0.200 53.820 54.000 0.032 0.000 0.852 250 D CB 2.389 43.208 40.800 0.032 0.000 1.335 250 D HN 0.677 nan 8.370 nan 0.000 0.518 251 A N 3.131 125.921 122.820 -0.050 0.000 2.566 251 A HA 0.439 4.759 4.320 -0.000 0.000 0.297 251 A C -0.211 177.195 177.584 -0.297 0.000 1.059 251 A CA -0.555 51.374 52.037 -0.179 0.000 0.691 251 A CB 1.211 20.002 19.000 -0.348 0.000 1.282 251 A HN 0.644 nan 8.150 nan 0.000 0.401 252 D N 1.075 121.296 120.400 -0.299 0.000 2.692 252 D HA -0.017 4.623 4.640 -0.000 0.000 0.233 252 D C 1.335 177.567 176.300 -0.113 0.000 1.172 252 D CA 2.888 56.764 54.000 -0.207 0.000 0.636 252 D CB -0.855 39.715 40.800 -0.382 0.000 1.028 252 D HN 2.403 nan 8.370 nan 0.000 0.419 253 G N -0.274 108.491 108.800 -0.058 0.000 2.189 253 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.267 253 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.267 253 G C 0.397 175.276 174.900 -0.036 0.000 0.975 253 G CA 0.855 45.935 45.100 -0.033 0.000 0.644 253 G HN 0.613 nan 8.290 nan 0.000 0.537 254 K N 0.076 120.441 120.400 -0.057 0.000 2.281 254 K HA 0.718 5.037 4.320 -0.000 0.000 0.242 254 K C 0.008 176.603 176.600 -0.009 0.000 0.971 254 K CA -0.079 56.187 56.287 -0.035 0.000 0.834 254 K CB 1.954 34.423 32.500 -0.053 0.000 1.181 254 K HN 0.399 nan 8.250 nan 0.000 0.435 255 S N 0.420 116.136 115.700 0.027 0.000 2.570 255 S HA 0.575 5.045 4.470 -0.000 0.000 0.286 255 S C -1.580 173.100 174.600 0.134 0.000 1.099 255 S CA -0.824 57.412 58.200 0.060 0.000 0.913 255 S CB 1.170 64.389 63.200 0.032 0.000 1.085 255 S HN 0.638 nan 8.310 nan 0.000 0.480 256 Y N 1.031 121.330 120.300 -0.002 0.000 2.479 256 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 256 Y C -0.941 174.971 175.900 0.020 0.000 1.055 256 Y CA -0.078 58.030 58.100 0.012 0.000 1.023 256 Y CB 2.007 40.481 38.460 0.022 0.000 1.287 256 Y HN 1.216 nan 8.280 nan 0.000 0.447 257 S N 4.041 119.448 115.700 -0.488 0.000 2.541 257 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 257 S C -1.944 172.412 174.600 -0.406 0.000 1.133 257 S CA -0.607 57.429 58.200 -0.272 0.000 0.876 257 S CB 2.556 65.676 63.200 -0.134 0.000 1.105 257 S HN 0.704 nan 8.310 nan 0.000 0.470 258 D N 0.378 120.691 120.400 -0.145 0.000 2.648 258 D HA 0.508 5.148 4.640 -0.000 0.000 0.244 258 D C -1.085 175.233 176.300 0.029 0.000 1.244 258 D CA -0.092 53.861 54.000 -0.078 0.000 0.772 258 D CB 2.138 42.926 40.800 -0.020 0.000 1.379 258 D HN 0.813 nan 8.370 nan 0.000 0.428 259 T N -1.022 113.553 114.554 0.034 0.000 2.837 259 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 259 T C -0.368 174.389 174.700 0.094 0.000 0.984 259 T CA -0.689 61.450 62.100 0.066 0.000 1.049 259 T CB 1.261 70.153 68.868 0.041 0.000 0.947 259 T HN 0.251 nan 8.240 nan 0.000 0.472 260 V N 3.741 123.738 119.914 0.138 0.000 2.588 260 V HA 0.678 4.798 4.120 -0.000 0.000 0.304 260 V C -0.996 175.203 176.094 0.174 0.000 1.042 260 V CA -0.704 61.678 62.300 0.137 0.000 0.877 260 V CB 1.888 33.795 31.823 0.139 0.000 0.996 260 V HN 0.949 nan 8.190 nan 0.000 0.425 261 V N 7.698 127.683 119.914 0.119 0.000 2.435 261 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 261 V C -0.283 175.872 176.094 0.102 0.000 1.030 261 V CA -0.633 61.742 62.300 0.125 0.000 0.881 261 V CB 1.634 33.498 31.823 0.068 0.000 0.983 261 V HN 0.672 nan 8.190 nan 0.000 0.445 262 I N 3.868 124.529 120.570 0.153 0.000 2.328 262 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 262 I C -0.335 175.822 176.117 0.066 0.000 1.012 262 I CA -0.134 61.218 61.300 0.087 0.000 1.195 262 I CB 1.170 39.243 38.000 0.122 0.000 1.350 262 I HN 0.680 nan 8.210 nan 0.000 0.464 263 D N 6.055 126.464 120.400 0.016 0.000 2.513 263 D HA 0.232 4.872 4.640 -0.000 0.000 0.295 263 D C -0.047 176.243 176.300 -0.018 0.000 1.202 263 D CA -0.084 53.920 54.000 0.007 0.000 0.849 263 D CB 0.302 41.104 40.800 0.004 0.000 1.116 263 D HN 0.420 nan 8.370 nan 0.000 0.502 264 D N 1.058 121.446 120.400 -0.020 0.000 3.059 264 D HA -0.195 4.445 4.640 -0.000 0.000 0.220 264 D C -0.318 175.935 176.300 -0.078 0.000 1.169 264 D CA 1.024 54.998 54.000 -0.043 0.000 0.902 264 D CB -0.458 40.320 40.800 -0.038 0.000 1.116 264 D HN 0.527 nan 8.370 nan 0.000 0.417 265 K N -0.481 119.863 120.400 -0.092 0.000 2.512 265 K HA 0.546 4.866 4.320 -0.000 0.000 0.263 265 K C -0.620 175.851 176.600 -0.216 0.000 0.966 265 K CA -0.623 55.580 56.287 -0.141 0.000 0.851 265 K CB 2.158 34.591 32.500 -0.111 0.000 1.395 265 K HN -0.206 nan 8.250 nan 0.000 0.440 266 S N 0.862 116.354 115.700 -0.347 0.000 2.578 266 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 266 S C -0.621 173.718 174.600 -0.435 0.000 1.195 266 S CA -0.779 57.049 58.200 -0.621 0.000 1.050 266 S CB 1.381 63.762 63.200 -1.366 0.000 1.012 266 S HN 0.266 nan 8.310 nan 0.000 0.511 267 V N 2.332 122.030 119.914 -0.360 0.000 2.540 267 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 267 V C -0.704 175.313 176.094 -0.127 0.000 1.035 267 V CA -0.833 61.358 62.300 -0.181 0.000 0.873 267 V CB 1.975 33.742 31.823 -0.094 0.000 0.992 267 V HN 0.863 nan 8.190 nan 0.000 0.428 268 D N 3.540 123.876 120.400 -0.108 0.000 2.427 268 D HA 0.362 5.002 4.640 -0.000 0.000 0.226 268 D C 0.800 177.035 176.300 -0.108 0.000 1.076 268 D CA -0.291 53.636 54.000 -0.121 0.000 0.849 268 D CB 1.268 41.982 40.800 -0.143 0.000 1.052 268 D HN 0.417 nan 8.370 nan 0.000 0.515 269 L N 3.228 124.393 121.223 -0.097 0.000 2.549 269 L HA 0.199 4.539 4.340 -0.000 0.000 0.229 269 L C 1.623 178.450 176.870 -0.071 0.000 1.158 269 L CA 0.489 55.308 54.840 -0.035 0.000 0.842 269 L CB -1.112 40.972 42.059 0.042 0.000 0.952 269 L HN 0.733 nan 8.230 nan 0.000 0.452 270 G N 0.012 108.710 108.800 -0.170 0.000 2.593 270 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 270 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 270 G C -0.360 174.399 174.900 -0.236 0.000 1.312 270 G CA -0.554 44.403 45.100 -0.240 0.000 0.896 270 G HN 0.050 nan 8.290 nan 0.000 0.574 271 F N 0.515 120.415 119.950 -0.084 0.000 2.445 271 F HA 0.529 5.056 4.527 -0.000 0.000 0.359 271 F C 1.164 176.896 175.800 -0.113 0.000 1.101 271 F CA -0.331 57.617 58.000 -0.086 0.000 1.177 271 F CB 0.820 39.781 39.000 -0.064 0.000 1.110 271 F HN 0.239 nan 8.300 nan 0.000 0.522 272 I N 5.481 126.084 120.570 0.054 0.000 2.310 272 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 272 I C -0.389 175.641 176.117 -0.145 0.000 1.073 272 I CA -0.550 60.629 61.300 -0.202 0.000 1.216 272 I CB 0.439 38.187 38.000 -0.419 0.000 1.415 272 I HN 0.452 nan 8.210 nan 0.000 0.480 273 K N 7.435 127.770 120.400 -0.108 0.000 2.316 273 K HA 0.519 4.839 4.320 -0.000 0.000 0.289 273 K C -0.576 175.975 176.600 -0.083 0.000 1.070 273 K CA -0.147 56.093 56.287 -0.078 0.000 0.928 273 K CB 1.029 33.498 32.500 -0.052 0.000 1.039 273 K HN 0.505 nan 8.250 nan 0.000 0.480 274 L N 0.000 121.174 121.223 -0.082 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 274 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502