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 3a17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N 1.224 121.430 120.200 0.009 0.000 2.398 2 E HA 0.219 4.725 4.350 0.260 0.000 0.263 2 E C -0.373 176.236 176.600 0.015 0.000 1.046 2 E CA 0.127 56.536 56.400 0.015 0.000 0.908 2 E CB 1.341 31.058 29.700 0.028 0.000 0.963 2 E HN 0.431 nan 8.360 nan 0.000 0.431 3 S N 1.056 116.762 115.700 0.010 0.000 2.585 3 S HA 0.355 4.981 4.470 0.260 0.000 0.277 3 S C 0.823 175.421 174.600 -0.003 0.000 1.241 3 S CA -0.064 58.139 58.200 0.005 0.000 1.041 3 S CB 1.459 64.655 63.200 -0.007 0.000 0.987 3 S HN 0.573 nan 8.310 nan 0.000 0.512 4 A N 4.475 127.290 122.820 -0.008 0.000 1.969 4 A HA 0.165 4.641 4.320 0.260 0.000 0.218 4 A C 0.799 178.344 177.584 -0.064 0.000 1.169 4 A CA 0.810 52.831 52.037 -0.028 0.000 0.635 4 A CB -0.685 18.295 19.000 -0.033 0.000 0.810 4 A HN 0.815 nan 8.150 nan 0.000 0.445 5 I N 1.101 121.628 120.570 -0.071 0.000 2.396 5 I HA 0.264 4.590 4.170 0.260 0.000 0.289 5 I C 1.163 177.210 176.117 -0.117 0.000 1.056 5 I CA -0.368 60.865 61.300 -0.113 0.000 1.365 5 I CB 0.791 38.731 38.000 -0.099 0.000 1.407 5 I HN 0.217 nan 8.210 nan 0.000 0.509 6 G N 4.524 113.224 108.800 -0.167 0.000 2.414 6 G HA2 -0.008 4.108 3.960 0.260 0.000 0.236 6 G HA3 -0.008 4.108 3.960 0.260 0.000 0.236 6 G C 0.716 175.500 174.900 -0.194 0.000 1.293 6 G CA -0.306 44.700 45.100 -0.157 0.000 0.869 6 G HN 0.825 nan 8.290 nan 0.000 0.556 7 E N 0.684 120.854 120.200 -0.050 0.000 2.086 7 E HA -0.332 4.174 4.350 0.260 0.000 0.205 7 E C 2.003 178.587 176.600 -0.027 0.000 1.027 7 E CA 2.219 58.611 56.400 -0.012 0.000 0.830 7 E CB -0.174 29.555 29.700 0.048 0.000 0.751 7 E HN 0.952 nan 8.360 nan 0.000 0.456 8 H N -0.745 118.318 119.070 -0.012 0.000 2.543 8 H HA 0.005 4.716 4.556 0.259 0.000 0.286 8 H C 1.656 176.976 175.328 -0.013 0.000 1.037 8 H CA 0.791 56.833 56.048 -0.009 0.000 1.250 8 H CB -0.158 29.601 29.762 -0.006 0.000 1.373 8 H HN 0.126 nan 8.280 nan 0.000 0.580 9 L N 0.041 120.992 121.223 -0.454 0.000 2.616 9 L HA 0.156 4.652 4.340 0.260 0.000 0.229 9 L C 0.430 177.204 176.870 -0.159 0.000 1.110 9 L CA -0.128 54.529 54.840 -0.305 0.000 0.884 9 L CB 0.112 41.926 42.059 -0.408 0.000 1.115 9 L HN 0.257 nan 8.230 nan 0.000 0.481 10 Q N 0.526 120.250 119.800 -0.127 0.000 2.352 10 Q HA 0.286 4.782 4.340 0.260 0.000 0.260 10 Q C -0.353 175.617 176.000 -0.049 0.000 0.976 10 Q CA 0.083 55.840 55.803 -0.075 0.000 0.881 10 Q CB 1.463 30.167 28.738 -0.056 0.000 1.235 10 Q HN 0.431 nan 8.270 nan 0.000 0.419 11 C N -0.073 119.201 119.300 -0.043 0.000 3.320 11 C HA 0.627 5.243 4.460 0.260 0.000 0.335 11 C C -2.862 172.109 174.990 -0.032 0.000 1.430 11 C CA -2.105 56.894 59.018 -0.032 0.000 1.271 11 C CB 0.265 27.987 27.740 -0.031 0.000 1.609 11 C HN 0.598 nan 8.230 nan 0.000 0.457 12 P HA 0.273 nan 4.420 nan 0.000 0.265 12 P C -0.368 176.908 177.300 -0.040 0.000 1.222 12 P CA 0.522 63.605 63.100 -0.028 0.000 0.767 12 P CB 0.172 31.860 31.700 -0.021 0.000 0.801 13 R N 1.715 122.188 120.500 -0.045 0.000 2.537 13 R HA 0.143 4.639 4.340 0.260 0.000 0.280 13 R C 1.338 177.599 176.300 -0.065 0.000 1.058 13 R CA 0.442 56.504 56.100 -0.064 0.000 1.057 13 R CB 0.192 30.454 30.300 -0.063 0.000 0.973 13 R HN 0.513 nan 8.270 nan 0.000 0.438 14 T N -0.406 114.095 114.554 -0.090 0.000 3.001 14 T HA 0.237 4.742 4.350 0.260 0.000 0.251 14 T C 0.539 175.163 174.700 -0.127 0.000 1.040 14 T CA -0.104 61.945 62.100 -0.086 0.000 0.985 14 T CB 0.317 69.141 68.868 -0.074 0.000 1.011 14 T HN 0.262 nan 8.240 nan 0.000 0.509 15 L N 2.624 123.735 121.223 -0.186 0.000 2.365 15 L HA 0.610 5.106 4.340 0.260 0.000 0.273 15 L C 0.120 176.889 176.870 -0.169 0.000 1.000 15 L CA -1.060 53.626 54.840 -0.256 0.000 0.819 15 L CB 2.331 44.074 42.059 -0.527 0.000 1.284 15 L HN 0.193 nan 8.230 nan 0.000 0.418 16 T N -0.783 113.703 114.554 -0.113 0.000 2.944 16 T HA 0.571 5.077 4.350 0.260 0.000 0.284 16 T C 0.256 174.927 174.700 -0.048 0.000 1.010 16 T CA -0.933 61.129 62.100 -0.064 0.000 1.025 16 T CB 1.483 70.331 68.868 -0.033 0.000 1.079 16 T HN 0.461 nan 8.240 nan 0.000 0.516 17 R N 0.002 120.484 120.500 -0.030 0.000 2.738 17 R HA 0.344 4.840 4.340 0.260 0.000 0.275 17 R C 1.643 177.934 176.300 -0.015 0.000 1.121 17 R CA -0.599 55.496 56.100 -0.010 0.000 1.207 17 R CB 0.366 30.659 30.300 -0.012 0.000 1.141 17 R HN 0.849 nan 8.270 nan 0.000 0.571 18 R N -0.777 119.714 120.500 -0.015 0.000 2.362 18 R HA 0.131 4.627 4.340 0.260 0.000 0.227 18 R C -0.047 176.144 176.300 -0.181 0.000 0.905 18 R CA -0.081 55.992 56.100 -0.046 0.000 1.067 18 R CB 0.189 30.506 30.300 0.028 0.000 1.078 18 R HN 0.325 nan 8.270 nan 0.000 0.516 19 V N -1.922 117.828 119.914 -0.273 0.000 2.823 19 V HA 0.662 4.938 4.120 0.260 0.000 0.312 19 V C -2.698 173.298 176.094 -0.164 0.000 1.072 19 V CA -2.941 59.155 62.300 -0.339 0.000 0.937 19 V CB 1.989 33.343 31.823 -0.782 0.000 1.013 19 V HN -0.044 nan 8.190 nan 0.000 0.430 20 P HA 0.291 nan 4.420 nan 0.000 0.274 20 P C -0.180 177.119 177.300 -0.003 0.000 1.246 20 P CA -0.058 63.020 63.100 -0.036 0.000 0.795 20 P CB 0.799 32.487 31.700 -0.021 0.000 1.006 21 D N -0.069 120.332 120.400 0.002 0.000 2.378 21 D HA -0.085 4.711 4.640 0.260 0.000 0.222 21 D C 1.559 177.875 176.300 0.026 0.000 0.980 21 D CA 1.327 55.337 54.000 0.018 0.000 0.907 21 D CB -0.390 40.413 40.800 0.005 0.000 0.899 21 D HN 0.516 nan 8.370 nan 0.000 0.527 22 T N -2.214 112.350 114.554 0.018 0.000 3.085 22 T HA -0.128 4.378 4.350 0.260 0.000 0.263 22 T C 1.018 175.716 174.700 -0.003 0.000 1.127 22 T CA -0.383 61.717 62.100 -0.000 0.000 1.103 22 T CB -0.592 68.269 68.868 -0.012 0.000 0.921 22 T HN 0.082 nan 8.240 nan 0.000 0.510 23 Y N 3.325 123.569 120.300 -0.094 0.000 2.904 23 Y HA 0.216 4.922 4.550 0.260 0.000 0.336 23 Y C -0.312 175.522 175.900 -0.110 0.000 1.263 23 Y CA 0.248 58.275 58.100 -0.123 0.000 1.547 23 Y CB 0.110 38.465 38.460 -0.175 0.000 1.272 23 Y HN 0.030 nan 8.280 nan 0.000 0.596 24 T N 9.256 123.234 114.554 -0.960 0.000 2.809 24 T HA 0.311 4.817 4.350 0.260 0.000 0.284 24 T C -2.678 171.323 174.700 -1.165 0.000 0.992 24 T CA -1.383 60.239 62.100 -0.798 0.000 0.957 24 T CB 1.311 69.935 68.868 -0.406 0.000 0.942 24 T HN 0.463 nan 8.240 nan 0.000 0.439 25 P HA 0.165 nan 4.420 nan 0.000 0.269 25 P C -1.847 175.117 177.300 -0.561 0.000 1.209 25 P CA -1.153 61.512 63.100 -0.724 0.000 0.776 25 P CB 0.470 31.726 31.700 -0.740 0.000 0.876 26 P HA 0.029 nan 4.420 nan 0.000 0.231 26 P C -0.114 176.996 177.300 -0.317 0.000 1.168 26 P CA 1.042 63.884 63.100 -0.430 0.000 0.779 26 P CB 0.009 31.457 31.700 -0.420 0.000 0.844 27 F N -2.411 117.447 119.950 -0.154 0.000 2.686 27 F HA 0.719 5.400 4.527 0.257 0.000 0.311 27 F C -3.225 172.535 175.800 -0.066 0.000 1.128 27 F CA -3.613 54.316 58.000 -0.118 0.000 0.946 27 F CB -0.314 38.591 39.000 -0.158 0.000 1.336 27 F HN -0.413 nan 8.300 nan 0.000 0.457 28 P HA 0.362 nan 4.420 nan 0.000 0.276 28 P C -0.958 176.022 177.300 -0.533 0.000 1.230 28 P CA 0.001 62.924 63.100 -0.295 0.000 0.776 28 P CB 1.168 32.618 31.700 -0.418 0.000 0.888 29 M N 1.892 120.980 119.600 -0.852 0.000 2.593 29 M HA 0.469 5.105 4.480 0.260 0.000 0.290 29 M C -0.915 174.874 176.300 -0.852 0.000 1.244 29 M CA -0.305 54.484 55.300 -0.852 0.000 0.857 29 M CB 2.517 34.556 32.600 -0.934 0.000 1.738 29 M HN 0.419 nan 8.290 nan 0.000 0.461 30 W N 1.364 122.609 121.300 -0.090 0.000 2.864 30 W HA 0.724 5.536 4.660 0.254 0.000 0.343 30 W C -0.594 175.942 176.519 0.028 0.000 1.109 30 W CA -0.832 56.498 57.345 -0.024 0.000 1.192 30 W CB 1.705 31.150 29.460 -0.025 0.000 1.426 30 W HN 0.532 nan 8.180 nan 0.000 0.529 31 V N -0.453 119.619 119.914 0.264 0.000 2.960 31 V HA 0.946 5.222 4.120 0.260 0.000 0.315 31 V C 0.073 176.320 176.094 0.255 0.000 1.087 31 V CA -0.846 61.587 62.300 0.222 0.000 0.982 31 V CB 1.154 33.017 31.823 0.066 0.000 1.039 31 V HN 0.609 nan 8.190 nan 0.000 0.437 32 G N 2.157 111.146 108.800 0.314 0.000 2.406 32 G HA2 0.514 4.630 3.960 0.260 0.000 0.251 32 G HA3 0.514 4.630 3.960 0.260 0.000 0.251 32 G C -0.219 174.742 174.900 0.102 0.000 1.271 32 G CA -0.596 44.616 45.100 0.187 0.000 0.859 32 G HN 0.731 nan 8.290 nan 0.000 0.540 33 R N 0.312 120.848 120.500 0.060 0.000 2.664 33 R HA 0.761 5.257 4.340 0.260 0.000 0.286 33 R C -0.458 175.879 176.300 0.062 0.000 0.967 33 R CA -0.566 55.566 56.100 0.054 0.000 0.933 33 R CB 2.043 32.368 30.300 0.042 0.000 1.146 33 R HN 0.726 nan 8.270 nan 0.000 0.468 34 A N 1.783 124.659 122.820 0.093 0.000 2.566 34 A HA 0.358 4.834 4.320 0.260 0.000 0.297 34 A C -1.039 176.624 177.584 0.132 0.000 1.059 34 A CA -0.938 51.155 52.037 0.094 0.000 0.691 34 A CB 1.310 20.376 19.000 0.111 0.000 1.282 34 A HN 0.722 nan 8.150 nan 0.000 0.401 35 D N 0.642 121.042 120.400 -0.000 0.000 2.447 35 D HA 0.212 5.008 4.640 0.260 0.000 0.265 35 D C 0.577 176.611 176.300 -0.444 0.000 1.250 35 D CA 0.260 54.129 54.000 -0.219 0.000 1.046 35 D CB 0.258 40.963 40.800 -0.158 0.000 1.095 35 D HN 0.481 nan 8.370 nan 0.000 0.555 36 D N -1.152 118.807 120.400 -0.735 0.000 2.384 36 D HA -0.107 4.689 4.640 0.260 0.000 0.222 36 D C 1.641 177.850 176.300 -0.153 0.000 0.976 36 D CA 1.038 54.737 54.000 -0.501 0.000 0.915 36 D CB -0.625 39.957 40.800 -0.364 0.000 0.896 36 D HN 0.421 nan 8.370 nan 0.000 0.523 37 A N 0.210 122.963 122.820 -0.113 0.000 1.972 37 A HA -0.022 4.454 4.320 0.260 0.000 0.219 37 A C 1.377 178.969 177.584 0.013 0.000 1.169 37 A CA 0.336 52.353 52.037 -0.034 0.000 0.635 37 A CB -0.602 18.382 19.000 -0.027 0.000 0.810 37 A HN 0.321 nan 8.150 nan 0.000 0.446 38 L N 0.734 121.975 121.223 0.030 0.000 2.385 38 L HA 0.168 4.664 4.340 0.260 0.000 0.285 38 L C 0.990 177.940 176.870 0.134 0.000 1.125 38 L CA 0.209 55.109 54.840 0.099 0.000 0.890 38 L CB 0.427 42.565 42.059 0.133 0.000 1.251 38 L HN 0.398 nan 8.230 nan 0.000 0.445 39 Q N 2.315 122.190 119.800 0.125 0.000 2.304 39 Q HA 0.139 4.635 4.340 0.260 0.000 0.204 39 Q C 0.062 176.163 176.000 0.168 0.000 0.936 39 Q CA 0.466 56.348 55.803 0.131 0.000 0.878 39 Q CB 0.677 29.470 28.738 0.093 0.000 0.983 39 Q HN 0.680 nan 8.270 nan 0.000 0.516 40 Q N 0.701 120.606 119.800 0.175 0.000 2.281 40 Q HA 0.360 4.856 4.340 0.260 0.000 0.263 40 Q C -1.382 174.736 176.000 0.196 0.000 0.989 40 Q CA -0.531 55.394 55.803 0.203 0.000 0.852 40 Q CB 2.221 31.051 28.738 0.153 0.000 1.337 40 Q HN 0.090 nan 8.270 nan 0.000 0.418 41 V N 0.439 120.487 119.914 0.224 0.000 2.973 41 V HA 0.821 5.096 4.120 0.260 0.000 0.314 41 V C -0.496 175.697 176.094 0.165 0.000 1.066 41 V CA -0.536 61.871 62.300 0.178 0.000 1.021 41 V CB 1.732 33.620 31.823 0.109 0.000 1.076 41 V HN 0.500 nan 8.190 nan 0.000 0.462 42 V N 3.344 123.376 119.914 0.197 0.000 2.444 42 V HA 0.496 4.772 4.120 0.260 0.000 0.294 42 V C -0.127 176.101 176.094 0.223 0.000 1.022 42 V CA -0.357 62.032 62.300 0.148 0.000 0.850 42 V CB 1.334 33.152 31.823 -0.008 0.000 0.992 42 V HN 0.927 nan 8.190 nan 0.000 0.426 43 M N 4.303 123.971 119.600 0.114 0.000 2.066 43 M HA 0.568 5.204 4.480 0.260 0.000 0.340 43 M C 0.456 176.771 176.300 0.025 0.000 1.053 43 M CA -0.060 55.231 55.300 -0.016 0.000 0.983 43 M CB 1.508 34.185 32.600 0.129 0.000 1.520 43 M HN 0.734 nan 8.290 nan 0.000 0.428 44 G N 3.161 111.948 108.800 -0.022 0.000 2.468 44 G HA2 0.557 4.673 3.960 0.260 0.000 0.315 44 G HA3 0.557 4.673 3.960 0.260 0.000 0.315 44 G C -1.554 173.355 174.900 0.014 0.000 1.203 44 G CA -0.253 44.908 45.100 0.100 0.000 0.962 44 G HN 0.557 nan 8.290 nan 0.000 0.476 45 Y N 2.244 122.625 120.300 0.135 0.000 2.353 45 Y HA 0.472 5.150 4.550 0.212 0.000 0.340 45 Y C -0.153 175.869 175.900 0.204 0.000 0.972 45 Y CA -0.780 57.445 58.100 0.209 0.000 1.157 45 Y CB 1.796 40.447 38.460 0.320 0.000 1.157 45 Y HN 0.240 nan 8.280 nan 0.000 0.495 46 L N 3.691 125.060 121.223 0.243 0.000 2.319 46 L HA 0.709 5.205 4.340 0.260 0.000 0.281 46 L C 0.429 177.251 176.870 -0.080 0.000 1.005 46 L CA -0.437 54.464 54.840 0.101 0.000 0.828 46 L CB 1.623 43.772 42.059 0.150 0.000 1.227 46 L HN 0.718 nan 8.230 nan 0.000 0.415 47 G N 2.258 110.701 108.800 -0.595 0.000 2.448 47 G HA2 0.693 4.809 3.960 0.260 0.000 0.324 47 G HA3 0.693 4.809 3.960 0.260 0.000 0.324 47 G C -1.409 173.195 174.900 -0.492 0.000 1.203 47 G CA -0.527 43.958 45.100 -1.025 0.000 0.954 47 G HN 0.271 nan 8.290 nan 0.000 0.480 48 V N 1.157 120.968 119.914 -0.171 0.000 2.487 48 V HA 0.490 4.766 4.120 0.260 0.000 0.298 48 V C -0.148 175.991 176.094 0.075 0.000 1.028 48 V CA -0.708 61.534 62.300 -0.096 0.000 0.860 48 V CB 1.414 33.257 31.823 0.034 0.000 0.991 48 V HN 0.806 nan 8.190 nan 0.000 0.427 49 Q N 4.118 123.954 119.800 0.059 0.000 2.337 49 Q HA 0.779 5.275 4.340 0.260 0.000 0.266 49 Q C -1.693 174.485 176.000 0.296 0.000 1.023 49 Q CA -0.613 55.306 55.803 0.192 0.000 0.829 49 Q CB 2.239 31.110 28.738 0.221 0.000 1.306 49 Q HN 0.758 nan 8.270 nan 0.000 0.449 50 F N 0.258 120.302 119.950 0.156 0.000 2.654 50 F HA 0.517 5.200 4.527 0.260 0.000 0.308 50 F C -0.246 175.590 175.800 0.059 0.000 1.108 50 F CA -1.035 57.035 58.000 0.116 0.000 0.957 50 F CB 1.320 40.338 39.000 0.030 0.000 1.309 50 F HN 0.541 nan 8.300 nan 0.000 0.446 51 R N -0.017 120.479 120.500 -0.008 0.000 2.123 51 R HA 0.214 4.710 4.340 0.260 0.000 0.209 51 R C -0.600 175.623 176.300 -0.128 0.000 1.078 51 R CA 0.485 56.343 56.100 -0.403 0.000 1.028 51 R CB 0.128 30.001 30.300 -0.711 0.000 0.939 51 R HN 0.770 nan 8.270 nan 0.000 0.463 52 D N 0.559 121.001 120.400 0.070 0.000 2.277 52 D HA 0.051 4.847 4.640 0.260 0.000 0.250 52 D C 0.467 176.880 176.300 0.188 0.000 1.032 52 D CA -0.366 53.683 54.000 0.082 0.000 0.947 52 D CB 1.496 42.321 40.800 0.041 0.000 1.159 52 D HN -0.000 nan 8.370 nan 0.000 0.460 53 E N 0.699 120.969 120.200 0.117 0.000 2.118 53 E HA -0.180 4.326 4.350 0.260 0.000 0.195 53 E C 0.995 177.626 176.600 0.052 0.000 0.992 53 E CA 1.145 57.611 56.400 0.110 0.000 0.804 53 E CB -0.027 29.712 29.700 0.065 0.000 0.741 53 E HN 0.563 nan 8.360 nan 0.000 0.458 54 D N -0.869 119.548 120.400 0.028 0.000 2.363 54 D HA -0.100 4.696 4.640 0.260 0.000 0.226 54 D C 1.396 177.670 176.300 -0.043 0.000 1.020 54 D CA 0.441 54.436 54.000 -0.009 0.000 0.892 54 D CB -0.210 40.588 40.800 -0.003 0.000 0.900 54 D HN 0.120 nan 8.370 nan 0.000 0.531 55 Q N -0.551 119.219 119.800 -0.050 0.000 2.408 55 Q HA 0.135 4.631 4.340 0.260 0.000 0.205 55 Q C 1.878 177.596 176.000 -0.470 0.000 0.919 55 Q CA -0.189 55.522 55.803 -0.153 0.000 0.932 55 Q CB 0.242 28.975 28.738 -0.009 0.000 1.058 55 Q HN 0.257 nan 8.270 nan 0.000 0.517 56 R N 1.147 121.359 120.500 -0.479 0.000 2.080 56 R HA -0.137 4.359 4.340 0.260 0.000 0.236 56 R C -0.828 175.246 176.300 -0.376 0.000 1.137 56 R CA 1.604 57.331 56.100 -0.622 0.000 0.943 56 R CB -0.767 29.392 30.300 -0.235 0.000 0.846 56 R HN 0.123 nan 8.270 nan 0.000 0.431 57 P HA -0.160 nan 4.420 nan 0.000 0.215 57 P C 0.820 178.047 177.300 -0.121 0.000 1.157 57 P CA 2.159 65.180 63.100 -0.131 0.000 0.874 57 P CB -0.110 31.539 31.700 -0.085 0.000 0.790 58 A N -0.406 122.335 122.820 -0.132 0.000 1.933 58 A HA -0.082 4.394 4.320 0.260 0.000 0.218 58 A C 2.303 179.840 177.584 -0.078 0.000 1.175 58 A CA 2.018 54.009 52.037 -0.076 0.000 0.628 58 A CB -1.539 17.426 19.000 -0.057 0.000 0.814 58 A HN 0.201 nan 8.150 nan 0.000 0.444 59 A N -0.255 122.424 122.820 -0.235 0.000 1.873 59 A HA 0.003 4.479 4.320 0.260 0.000 0.215 59 A C 2.161 179.701 177.584 -0.072 0.000 1.186 59 A CA 1.396 53.303 52.037 -0.217 0.000 0.616 59 A CB -0.593 18.024 19.000 -0.639 0.000 0.823 59 A HN 0.450 nan 8.150 nan 0.000 0.442 60 L N -1.052 120.102 121.223 -0.115 0.000 2.083 60 L HA -0.223 4.273 4.340 0.260 0.000 0.209 60 L C 2.874 179.743 176.870 -0.002 0.000 1.083 60 L CA 1.641 56.458 54.840 -0.040 0.000 0.752 60 L CB -0.360 41.661 42.059 -0.064 0.000 0.899 60 L HN 0.433 nan 8.230 nan 0.000 0.433 61 Q N 0.055 119.856 119.800 0.001 0.000 2.079 61 Q HA -0.136 4.360 4.340 0.260 0.000 0.200 61 Q C 2.189 178.244 176.000 0.092 0.000 0.974 61 Q CA 1.931 57.753 55.803 0.033 0.000 0.840 61 Q CB -0.258 28.498 28.738 0.029 0.000 0.898 61 Q HN 0.434 nan 8.270 nan 0.000 0.430 62 A N 0.288 123.207 122.820 0.165 0.000 1.908 62 A HA -0.208 4.267 4.320 0.260 0.000 0.218 62 A C 2.170 179.879 177.584 0.209 0.000 1.181 62 A CA 1.757 53.994 52.037 0.333 0.000 0.627 62 A CB -0.710 18.603 19.000 0.522 0.000 0.818 62 A HN 0.563 nan 8.150 nan 0.000 0.445 63 M N -0.944 118.731 119.600 0.125 0.000 2.108 63 M HA -0.187 4.449 4.480 0.260 0.000 0.261 63 M C 2.293 178.557 176.300 -0.060 0.000 1.066 63 M CA 1.668 56.990 55.300 0.037 0.000 1.107 63 M CB -0.193 32.439 32.600 0.054 0.000 1.356 63 M HN 0.386 nan 8.290 nan 0.000 0.406 64 R N 0.033 120.511 120.500 -0.038 0.000 2.148 64 R HA -0.132 4.364 4.340 0.260 0.000 0.227 64 R C 1.542 177.767 176.300 -0.127 0.000 1.103 64 R CA 1.406 57.460 56.100 -0.076 0.000 0.983 64 R CB -0.285 29.992 30.300 -0.038 0.000 0.874 64 R HN 0.484 nan 8.270 nan 0.000 0.451 65 D N 0.665 121.000 120.400 -0.108 0.000 2.097 65 D HA -0.112 4.684 4.640 0.260 0.000 0.197 65 D C 1.907 177.961 176.300 -0.409 0.000 0.984 65 D CA 1.015 54.901 54.000 -0.191 0.000 0.826 65 D CB -0.153 40.604 40.800 -0.071 0.000 0.973 65 D HN 0.187 nan 8.370 nan 0.000 0.460 66 I N 0.685 120.967 120.570 -0.479 0.000 2.163 66 I HA -0.244 4.082 4.170 0.260 0.000 0.243 66 I C 2.405 178.014 176.117 -0.846 0.000 1.085 66 I CA 0.749 61.683 61.300 -0.610 0.000 1.347 66 I CB -0.161 37.578 38.000 -0.435 0.000 1.044 66 I HN -0.112 nan 8.210 nan 0.000 0.408 67 V N 0.883 120.368 119.914 -0.716 0.000 2.427 67 V HA -0.257 4.019 4.120 0.260 0.000 0.248 67 V C 2.656 178.441 176.094 -0.515 0.000 1.051 67 V CA 1.818 63.628 62.300 -0.817 0.000 1.048 67 V CB -0.973 30.599 31.823 -0.418 0.000 0.666 67 V HN 0.494 nan 8.190 nan 0.000 0.456 68 A N 0.743 123.373 122.820 -0.318 0.000 1.933 68 A HA -0.070 4.405 4.320 0.260 0.000 0.218 68 A C 2.398 179.922 177.584 -0.100 0.000 1.175 68 A CA 1.715 53.655 52.037 -0.162 0.000 0.628 68 A CB -1.158 17.770 19.000 -0.121 0.000 0.814 68 A HN 0.532 nan 8.150 nan 0.000 0.444 69 G N -1.511 107.199 108.800 -0.150 0.000 2.501 69 G HA2 -0.134 3.982 3.960 0.260 0.000 0.220 69 G HA3 -0.134 3.982 3.960 0.260 0.000 0.220 69 G C 1.097 176.286 174.900 0.480 0.000 1.114 69 G CA 0.863 46.010 45.100 0.078 0.000 0.757 69 G HN 0.400 nan 8.290 nan 0.000 0.559 70 F N 1.192 121.196 119.950 0.091 0.000 2.456 70 F HA 0.112 4.793 4.527 0.256 0.000 0.298 70 F C 1.815 177.594 175.800 -0.035 0.000 1.104 70 F CA -0.085 57.865 58.000 -0.084 0.000 1.435 70 F CB -0.232 38.551 39.000 -0.363 0.000 1.078 70 F HN 0.100 nan 8.300 nan 0.000 0.546 71 D N 0.261 120.770 120.400 0.182 0.000 2.347 71 D HA 0.000 4.796 4.640 0.260 0.000 0.215 71 D C 1.070 177.448 176.300 0.130 0.000 0.976 71 D CA 0.383 54.450 54.000 0.111 0.000 0.884 71 D CB -0.039 40.799 40.800 0.064 0.000 0.915 71 D HN 0.130 nan 8.370 nan 0.000 0.526 72 L N 1.225 122.572 121.223 0.207 0.000 2.482 72 L HA 0.135 4.631 4.340 0.260 0.000 0.273 72 L C -1.810 175.201 176.870 0.234 0.000 1.228 72 L CA -1.574 53.393 54.840 0.212 0.000 0.827 72 L CB -0.335 41.877 42.059 0.255 0.000 1.099 72 L HN -0.220 nan 8.230 nan 0.000 0.494 73 P HA -0.046 nan 4.420 nan 0.000 0.266 73 P C -0.382 177.083 177.300 0.275 0.000 1.193 73 P CA 0.308 63.511 63.100 0.171 0.000 0.770 73 P CB 0.261 32.036 31.700 0.124 0.000 0.836 74 D N -0.687 119.841 120.400 0.213 0.000 3.076 74 D HA -0.128 4.668 4.640 0.260 0.000 0.218 74 D C 0.824 177.283 176.300 0.265 0.000 1.156 74 D CA 1.501 55.659 54.000 0.264 0.000 0.921 74 D CB -1.505 39.481 40.800 0.310 0.000 1.113 74 D HN 0.602 nan 8.370 nan 0.000 0.418 75 G N 0.876 109.713 108.800 0.063 0.000 2.699 75 G HA2 0.359 4.475 3.960 0.260 0.000 0.246 75 G HA3 0.359 4.475 3.960 0.260 0.000 0.246 75 G C -2.129 172.339 174.900 -0.719 0.000 1.219 75 G CA -0.632 44.235 45.100 -0.388 0.000 0.866 75 G HN 0.010 nan 8.290 nan 0.000 0.572 76 P HA 0.171 nan 4.420 nan 0.000 0.271 76 P C 0.607 177.380 177.300 -0.879 0.000 1.216 76 P CA 0.269 62.226 63.100 -1.904 0.000 0.776 76 P CB 1.389 31.593 31.700 -2.493 0.000 0.881 77 A N 2.478 124.950 122.820 -0.580 0.000 1.972 77 A HA -0.136 4.340 4.320 0.260 0.000 0.219 77 A C 0.959 178.453 177.584 -0.149 0.000 1.169 77 A CA 1.641 53.521 52.037 -0.262 0.000 0.635 77 A CB -0.981 17.927 19.000 -0.154 0.000 0.810 77 A HN 0.794 nan 8.150 nan 0.000 0.446 78 H N -1.480 117.406 119.070 -0.306 0.000 3.016 78 H HA 0.591 5.297 4.556 0.251 0.000 0.362 78 H C -0.883 174.360 175.328 -0.142 0.000 1.233 78 H CA -0.493 55.438 56.048 -0.194 0.000 1.124 78 H CB 1.171 30.835 29.762 -0.163 0.000 1.850 78 H HN 0.406 nan 8.280 nan 0.000 0.549 79 H N 1.179 119.675 119.070 -0.958 0.000 3.042 79 H HA 0.487 5.196 4.556 0.255 0.000 0.346 79 H C -1.868 173.178 175.328 -0.471 0.000 1.294 79 H CA -0.813 54.896 56.048 -0.565 0.000 1.141 79 H CB 2.117 31.691 29.762 -0.313 0.000 1.872 79 H HN 0.752 nan 8.280 nan 0.000 0.541 80 D N 1.428 121.792 120.400 -0.060 0.000 2.602 80 D HA 0.509 5.305 4.640 0.260 0.000 0.236 80 D C -1.142 175.293 176.300 0.225 0.000 1.209 80 D CA -0.875 53.162 54.000 0.062 0.000 0.831 80 D CB 2.067 42.936 40.800 0.116 0.000 1.478 80 D HN 0.559 nan 8.370 nan 0.000 0.438 81 L N 0.057 121.413 121.223 0.222 0.000 2.346 81 L HA 0.842 5.338 4.340 0.260 0.000 0.276 81 L C -0.024 176.986 176.870 0.233 0.000 1.006 81 L CA -0.779 54.193 54.840 0.221 0.000 0.817 81 L CB 1.857 44.018 42.059 0.170 0.000 1.272 81 L HN 0.741 nan 8.230 nan 0.000 0.421 82 T N -2.777 111.929 114.554 0.253 0.000 2.887 82 T HA 0.506 5.012 4.350 0.260 0.000 0.292 82 T C -1.144 173.754 174.700 0.331 0.000 1.087 82 T CA -0.711 61.541 62.100 0.254 0.000 1.009 82 T CB 2.156 71.106 68.868 0.137 0.000 1.203 82 T HN 0.734 nan 8.240 nan 0.000 0.518 83 H N 1.066 120.296 119.070 0.268 0.000 2.717 83 H HA 0.500 5.213 4.556 0.261 0.000 0.366 83 H C -1.354 174.193 175.328 0.365 0.000 1.132 83 H CA -0.490 55.742 56.048 0.307 0.000 1.180 83 H CB 1.886 31.839 29.762 0.318 0.000 1.678 83 H HN 1.048 nan 8.280 nan 0.000 0.537 84 H N 3.868 122.664 119.070 -0.456 0.000 3.046 84 H HA 0.319 5.043 4.556 0.280 0.000 0.361 84 H C -1.477 173.611 175.328 -0.400 0.000 1.235 84 H CA -0.912 54.941 56.048 -0.325 0.000 1.146 84 H CB 1.125 30.849 29.762 -0.063 0.000 1.859 84 H HN 0.485 nan 8.280 nan 0.000 0.548 85 I N 3.162 123.595 120.570 -0.228 0.000 2.321 85 I HA 0.095 4.421 4.170 0.260 0.000 0.291 85 I C 0.005 176.111 176.117 -0.019 0.000 0.998 85 I CA -0.580 60.615 61.300 -0.175 0.000 1.227 85 I CB 1.135 39.116 38.000 -0.032 0.000 1.368 85 I HN 0.583 nan 8.210 nan 0.000 0.466 86 D N 4.656 125.035 120.400 -0.035 0.000 2.447 86 D HA -0.011 4.785 4.640 0.260 0.000 0.265 86 D C 0.769 177.110 176.300 0.068 0.000 1.250 86 D CA -0.518 53.545 54.000 0.106 0.000 1.046 86 D CB 0.306 41.192 40.800 0.143 0.000 1.095 86 D HN 0.540 nan 8.370 nan 0.000 0.555 87 N N -0.968 117.766 118.700 0.058 0.000 2.461 87 N HA -0.126 4.770 4.740 0.260 0.000 0.188 87 N C 0.561 176.062 175.510 -0.014 0.000 1.134 87 N CA 0.504 53.566 53.050 0.020 0.000 0.878 87 N CB -0.095 38.397 38.487 0.008 0.000 0.972 87 N HN 0.287 nan 8.380 nan 0.000 0.456 88 Q N -0.531 119.248 119.800 -0.034 0.000 2.319 88 Q HA 0.253 4.749 4.340 0.260 0.000 0.202 88 Q C 0.853 176.852 176.000 -0.002 0.000 0.896 88 Q CA 0.507 56.260 55.803 -0.083 0.000 0.942 88 Q CB 0.177 28.683 28.738 -0.386 0.000 1.083 88 Q HN 0.581 nan 8.270 nan 0.000 0.510 89 G N 0.326 109.125 108.800 -0.003 0.000 2.176 89 G HA2 -0.297 3.818 3.960 0.260 0.000 0.253 89 G HA3 -0.297 3.818 3.960 0.260 0.000 0.253 89 G C -0.280 174.548 174.900 -0.121 0.000 0.979 89 G CA -0.126 44.936 45.100 -0.062 0.000 0.641 89 G HN 0.293 nan 8.290 nan 0.000 0.530 90 Y N 1.843 122.048 120.300 -0.158 0.000 2.319 90 Y HA 0.469 5.175 4.550 0.260 0.000 0.328 90 Y C 1.090 176.802 175.900 -0.312 0.000 1.133 90 Y CA -0.370 57.622 58.100 -0.179 0.000 1.265 90 Y CB 0.678 39.121 38.460 -0.028 0.000 1.218 90 Y HN 0.235 nan 8.280 nan 0.000 0.508 91 E N 3.389 123.331 120.200 -0.431 0.000 2.283 91 E HA 0.225 4.731 4.350 0.260 0.000 0.278 91 E C -0.859 175.396 176.600 -0.575 0.000 1.027 91 E CA -0.552 55.440 56.400 -0.680 0.000 0.843 91 E CB 0.729 29.756 29.700 -1.121 0.000 1.062 91 E HN 0.578 nan 8.360 nan 0.000 0.401 92 N N 3.433 121.849 118.700 -0.473 0.000 2.461 92 N HA 0.259 5.155 4.740 0.260 0.000 0.284 92 N C -0.985 174.540 175.510 0.025 0.000 1.049 92 N CA -0.398 52.555 53.050 -0.161 0.000 0.889 92 N CB 1.635 39.997 38.487 -0.209 0.000 1.365 92 N HN 0.220 nan 8.380 nan 0.000 0.499 93 L N 3.285 124.629 121.223 0.200 0.000 2.276 93 L HA 0.594 5.090 4.340 0.260 0.000 0.286 93 L C -0.034 176.966 176.870 0.217 0.000 1.061 93 L CA -0.414 54.578 54.840 0.253 0.000 0.807 93 L CB 0.910 43.133 42.059 0.273 0.000 1.177 93 L HN 0.336 nan 8.230 nan 0.000 0.429 94 I N 3.491 124.222 120.570 0.269 0.000 2.466 94 I HA 0.358 4.684 4.170 0.260 0.000 0.289 94 I C -0.606 175.663 176.117 0.253 0.000 1.026 94 I CA -0.799 60.669 61.300 0.280 0.000 1.078 94 I CB 2.376 40.651 38.000 0.458 0.000 1.249 94 I HN 0.211 nan 8.210 nan 0.000 0.429 95 V N 6.882 126.911 119.914 0.192 0.000 2.370 95 V HA 0.301 4.577 4.120 0.260 0.000 0.279 95 V C -0.090 176.083 176.094 0.133 0.000 1.029 95 V CA -0.692 61.714 62.300 0.177 0.000 0.870 95 V CB 1.916 33.810 31.823 0.119 0.000 0.984 95 V HN 0.481 nan 8.190 nan 0.000 0.451 96 V N 5.324 125.257 119.914 0.032 0.000 2.398 96 V HA 0.885 5.161 4.120 0.260 0.000 0.286 96 V C 0.490 176.357 176.094 -0.378 0.000 1.026 96 V CA 0.165 62.263 62.300 -0.337 0.000 0.868 96 V CB 1.295 32.734 31.823 -0.640 0.000 0.982 96 V HN 0.951 nan 8.190 nan 0.000 0.443 97 G N 5.263 113.736 108.800 -0.545 0.000 2.420 97 G HA2 0.628 4.744 3.960 0.260 0.000 0.331 97 G HA3 0.628 4.744 3.960 0.260 0.000 0.331 97 G C -1.836 172.518 174.900 -0.909 0.000 1.168 97 G CA -0.476 44.092 45.100 -0.887 0.000 0.936 97 G HN 0.661 nan 8.290 nan 0.000 0.479 98 Y N 0.449 120.351 120.300 -0.665 0.000 2.341 98 Y HA 0.461 5.141 4.550 0.216 0.000 0.338 98 Y C -0.068 175.548 175.900 -0.473 0.000 0.965 98 Y CA -0.875 57.022 58.100 -0.338 0.000 1.108 98 Y CB 1.635 39.988 38.460 -0.179 0.000 1.180 98 Y HN 0.423 nan 8.280 nan 0.000 0.458 99 W N 3.058 124.319 121.300 -0.065 0.000 2.578 99 W HA 0.337 5.144 4.660 0.244 0.000 0.346 99 W C 0.489 177.001 176.519 -0.011 0.000 1.075 99 W CA -0.885 56.410 57.345 -0.083 0.000 1.233 99 W CB 1.985 31.375 29.460 -0.118 0.000 1.358 99 W HN 0.576 nan 8.180 nan 0.000 0.574 100 K N 0.151 120.673 120.400 0.204 0.000 2.361 100 K HA -0.046 4.429 4.320 0.260 0.000 0.196 100 K C -0.087 176.602 176.600 0.147 0.000 1.039 100 K CA 0.711 57.082 56.287 0.140 0.000 1.001 100 K CB 0.277 32.826 32.500 0.081 0.000 0.795 100 K HN 0.413 nan 8.250 nan 0.000 0.495 101 D N -2.445 118.053 120.400 0.164 0.000 2.610 101 D HA 0.066 4.862 4.640 0.260 0.000 0.271 101 D C 0.708 177.059 176.300 0.084 0.000 1.174 101 D CA -0.782 53.288 54.000 0.118 0.000 0.949 101 D CB 0.889 41.742 40.800 0.089 0.000 1.430 101 D HN -0.312 nan 8.370 nan 0.000 0.467 102 V N 0.296 120.236 119.914 0.043 0.000 2.379 102 V HA -0.153 4.123 4.120 0.260 0.000 0.245 102 V C 2.408 178.485 176.094 -0.028 0.000 1.044 102 V CA 2.387 64.680 62.300 -0.012 0.000 1.036 102 V CB -0.847 30.969 31.823 -0.011 0.000 0.664 102 V HN 0.777 nan 8.190 nan 0.000 0.453 103 S N 1.034 116.738 115.700 0.007 0.000 2.402 103 S HA -0.181 4.445 4.470 0.260 0.000 0.229 103 S C 2.161 176.798 174.600 0.063 0.000 1.021 103 S CA 1.542 59.761 58.200 0.032 0.000 0.974 103 S CB -0.617 62.601 63.200 0.029 0.000 0.800 103 S HN 0.712 nan 8.310 nan 0.000 0.484 104 S N 1.485 117.220 115.700 0.059 0.000 2.368 104 S HA -0.176 4.450 4.470 0.260 0.000 0.225 104 S C 2.093 176.698 174.600 0.009 0.000 1.030 104 S CA 1.088 59.351 58.200 0.105 0.000 0.999 104 S CB -0.843 62.477 63.200 0.201 0.000 0.844 104 S HN 0.504 nan 8.310 nan 0.000 0.459 105 Q N 1.069 120.672 119.800 -0.330 0.000 2.119 105 Q HA -0.204 4.292 4.340 0.260 0.000 0.201 105 Q C 2.122 177.941 176.000 -0.302 0.000 0.972 105 Q CA 1.627 56.906 55.803 -0.874 0.000 0.847 105 Q CB -0.661 27.238 28.738 -1.398 0.000 0.903 105 Q HN 0.869 nan 8.270 nan 0.000 0.433 106 H N 0.506 119.442 119.070 -0.224 0.000 2.326 106 H HA -0.034 4.677 4.556 0.258 0.000 0.301 106 H C 1.979 177.272 175.328 -0.058 0.000 1.081 106 H CA 1.476 57.446 56.048 -0.130 0.000 1.334 106 H CB 0.296 30.000 29.762 -0.098 0.000 1.385 106 H HN 0.203 nan 8.280 nan 0.000 0.504 107 R N -0.586 119.933 120.500 0.032 0.000 2.091 107 R HA -0.204 4.292 4.340 0.260 0.000 0.238 107 R C 2.336 178.642 176.300 0.010 0.000 1.136 107 R CA 1.730 57.839 56.100 0.015 0.000 0.959 107 R CB -0.511 29.845 30.300 0.093 0.000 0.856 107 R HN 0.412 nan 8.270 nan 0.000 0.437 108 W N 1.056 122.298 121.300 -0.096 0.000 2.379 108 W HA -0.120 4.698 4.660 0.264 0.000 0.307 108 W C 2.356 178.816 176.519 -0.099 0.000 1.200 108 W CA 1.495 58.817 57.345 -0.039 0.000 1.297 108 W CB -0.384 29.122 29.460 0.077 0.000 1.140 108 W HN -0.114 nan 8.180 nan 0.000 0.507 109 S N -0.485 115.150 115.700 -0.108 0.000 2.370 109 S HA -0.228 4.398 4.470 0.260 0.000 0.226 109 S C 1.787 176.160 174.600 -0.377 0.000 1.033 109 S CA 2.312 60.314 58.200 -0.330 0.000 1.011 109 S CB -0.850 62.207 63.200 -0.238 0.000 0.852 109 S HN 0.505 nan 8.310 nan 0.000 0.457 110 T N 0.419 114.761 114.554 -0.353 0.000 3.113 110 T HA 0.116 4.622 4.350 0.260 0.000 0.256 110 T C 0.892 175.462 174.700 -0.217 0.000 1.131 110 T CA 0.377 62.296 62.100 -0.302 0.000 1.074 110 T CB -0.406 68.227 68.868 -0.392 0.000 0.944 110 T HN 0.373 nan 8.240 nan 0.000 0.516 111 S N 1.320 116.879 115.700 -0.235 0.000 2.573 111 S HA 0.126 4.752 4.470 0.260 0.000 0.277 111 S C 1.288 175.787 174.600 -0.169 0.000 1.346 111 S CA -0.234 57.859 58.200 -0.178 0.000 1.034 111 S CB 0.775 63.867 63.200 -0.180 0.000 0.879 111 S HN 0.279 nan 8.310 nan 0.000 0.528 112 T N 3.155 117.646 114.554 -0.106 0.000 2.684 112 T HA -0.033 4.473 4.350 0.260 0.000 0.267 112 T C -0.873 173.783 174.700 -0.073 0.000 1.036 112 T CA 1.722 63.778 62.100 -0.074 0.000 1.148 112 T CB -1.672 67.170 68.868 -0.045 0.000 0.863 112 T HN 0.595 nan 8.240 nan 0.000 0.436 113 P HA -0.011 nan 4.420 nan 0.000 0.216 113 P C 1.271 178.508 177.300 -0.106 0.000 1.150 113 P CA 0.813 63.867 63.100 -0.077 0.000 0.837 113 P CB -0.105 31.541 31.700 -0.091 0.000 0.786 114 I N -0.847 119.575 120.570 -0.247 0.000 2.429 114 I HA -0.007 4.319 4.170 0.260 0.000 0.247 114 I C 2.246 178.290 176.117 -0.120 0.000 1.099 114 I CA 1.067 62.153 61.300 -0.356 0.000 1.422 114 I CB -1.924 35.539 38.000 -0.895 0.000 1.112 114 I HN -0.126 nan 8.210 nan 0.000 0.430 115 A N 1.144 123.887 122.820 -0.129 0.000 1.930 115 A HA -0.181 4.295 4.320 0.260 0.000 0.217 115 A C 2.552 180.188 177.584 0.087 0.000 1.175 115 A CA 2.222 54.252 52.037 -0.012 0.000 0.627 115 A CB -0.750 18.209 19.000 -0.070 0.000 0.815 115 A HN 0.542 nan 8.150 nan 0.000 0.443 116 S N -1.847 113.883 115.700 0.050 0.000 2.355 116 S HA -0.237 4.389 4.470 0.260 0.000 0.222 116 S C 1.819 176.462 174.600 0.072 0.000 1.031 116 S CA 1.334 59.559 58.200 0.042 0.000 0.993 116 S CB -0.955 62.254 63.200 0.015 0.000 0.859 116 S HN 0.736 nan 8.310 nan 0.000 0.453 117 W N 1.428 122.688 121.300 -0.066 0.000 2.321 117 W HA -0.131 4.685 4.660 0.259 0.000 0.306 117 W C 2.344 178.813 176.519 -0.084 0.000 1.217 117 W CA 1.658 58.954 57.345 -0.082 0.000 1.257 117 W CB -0.345 29.068 29.460 -0.078 0.000 1.145 117 W HN 0.470 nan 8.180 nan 0.000 0.509 118 W N 1.021 122.419 121.300 0.163 0.000 2.408 118 W HA -0.123 4.694 4.660 0.262 0.000 0.311 118 W C 1.600 178.038 176.519 -0.136 0.000 1.190 118 W CA 1.881 59.245 57.345 0.031 0.000 1.321 118 W CB -0.569 28.950 29.460 0.097 0.000 1.143 118 W HN -0.065 nan 8.180 nan 0.000 0.501 119 E N 0.693 120.887 120.200 -0.010 0.000 2.418 119 E HA -0.095 4.411 4.350 0.260 0.000 0.197 119 E C 1.186 177.668 176.600 -0.197 0.000 1.026 119 E CA 0.139 56.478 56.400 -0.102 0.000 0.862 119 E CB -0.035 29.675 29.700 0.016 0.000 0.799 119 E HN -0.108 nan 8.360 nan 0.000 0.518 120 S N 0.599 116.153 115.700 -0.243 0.000 2.554 120 S HA -0.117 4.509 4.470 0.260 0.000 0.290 120 S C 0.988 175.420 174.600 -0.280 0.000 1.309 120 S CA -0.107 57.937 58.200 -0.260 0.000 1.047 120 S CB 0.730 63.729 63.200 -0.335 0.000 0.828 120 S HN 0.105 nan 8.310 nan 0.000 0.509 121 E N 1.779 121.858 120.200 -0.203 0.000 2.204 121 E HA -0.073 4.433 4.350 0.260 0.000 0.194 121 E C 1.342 177.826 176.600 -0.192 0.000 0.989 121 E CA 1.222 57.518 56.400 -0.173 0.000 0.824 121 E CB -0.016 29.614 29.700 -0.117 0.000 0.756 121 E HN 0.635 nan 8.360 nan 0.000 0.477 122 D N 0.143 120.404 120.400 -0.231 0.000 2.133 122 D HA -0.191 4.605 4.640 0.260 0.000 0.195 122 D C 1.781 177.933 176.300 -0.245 0.000 0.997 122 D CA 0.876 54.739 54.000 -0.228 0.000 0.840 122 D CB -0.185 40.445 40.800 -0.282 0.000 0.947 122 D HN -0.033 nan 8.370 nan 0.000 0.452 123 R N 0.190 120.447 120.500 -0.405 0.000 2.170 123 R HA -0.024 4.472 4.340 0.260 0.000 0.242 123 R C 2.177 178.401 176.300 -0.126 0.000 1.145 123 R CA 0.415 56.273 56.100 -0.404 0.000 0.984 123 R CB -0.804 29.049 30.300 -0.745 0.000 0.869 123 R HN 0.308 nan 8.270 nan 0.000 0.455 124 L N -0.263 120.874 121.223 -0.143 0.000 2.558 124 L HA 0.037 4.533 4.340 0.260 0.000 0.225 124 L C 1.001 177.849 176.870 -0.038 0.000 1.128 124 L CA 0.907 55.704 54.840 -0.072 0.000 0.868 124 L CB 0.109 42.117 42.059 -0.086 0.000 1.006 124 L HN 0.190 nan 8.230 nan 0.000 0.454 125 S N -4.435 111.238 115.700 -0.045 0.000 2.780 125 S HA 0.098 4.724 4.470 0.260 0.000 0.248 125 S C 0.818 175.412 174.600 -0.010 0.000 1.036 125 S CA -0.493 57.691 58.200 -0.028 0.000 1.061 125 S CB 0.130 63.303 63.200 -0.044 0.000 1.037 125 S HN 0.109 nan 8.310 nan 0.000 0.584 126 D N 2.339 122.748 120.400 0.014 0.000 2.224 126 D HA 0.195 4.991 4.640 0.260 0.000 0.205 126 D C 1.807 178.136 176.300 0.047 0.000 0.965 126 D CA 1.671 55.699 54.000 0.046 0.000 0.852 126 D CB -0.370 40.512 40.800 0.137 0.000 0.947 126 D HN 0.665 nan 8.370 nan 0.000 0.494 127 G N -0.251 108.580 108.800 0.051 0.000 2.217 127 G HA2 -0.264 3.852 3.960 0.260 0.000 0.246 127 G HA3 -0.264 3.852 3.960 0.260 0.000 0.246 127 G C 0.237 175.173 174.900 0.059 0.000 0.990 127 G CA 0.195 45.325 45.100 0.051 0.000 0.627 127 G HN 0.322 nan 8.290 nan 0.000 0.522 128 L N 1.054 122.292 121.223 0.025 0.000 2.360 128 L HA 0.682 5.178 4.340 0.260 0.000 0.271 128 L C 1.205 177.969 176.870 -0.176 0.000 1.057 128 L CA -0.506 54.272 54.840 -0.104 0.000 0.803 128 L CB 1.457 43.309 42.059 -0.345 0.000 1.207 128 L HN 0.171 nan 8.230 nan 0.000 0.445 129 G N 1.151 109.860 108.800 -0.153 0.000 2.372 129 G HA2 0.546 4.662 3.960 0.260 0.000 0.283 129 G HA3 0.546 4.662 3.960 0.260 0.000 0.283 129 G C -1.115 173.606 174.900 -0.300 0.000 1.177 129 G CA -0.178 44.879 45.100 -0.071 0.000 0.842 129 G HN 0.272 nan 8.290 nan 0.000 0.503 130 F N 0.947 120.998 119.950 0.169 0.000 2.532 130 F HA 0.702 5.383 4.527 0.257 0.000 0.321 130 F C -0.086 175.946 175.800 0.386 0.000 1.089 130 F CA -0.773 57.340 58.000 0.188 0.000 0.926 130 F CB 2.313 41.344 39.000 0.052 0.000 1.168 130 F HN 0.577 nan 8.300 nan 0.000 0.459 131 F N 0.160 120.440 119.950 0.550 0.000 2.645 131 F HA 0.824 5.498 4.527 0.244 0.000 0.310 131 F C -1.382 174.602 175.800 0.308 0.000 1.102 131 F CA -1.577 56.636 58.000 0.356 0.000 0.952 131 F CB 1.879 40.953 39.000 0.123 0.000 1.326 131 F HN 0.480 nan 8.300 nan 0.000 0.456 132 R N 1.044 121.715 120.500 0.285 0.000 2.514 132 R HA 0.575 5.071 4.340 0.260 0.000 0.296 132 R C -1.850 174.506 176.300 0.093 0.000 1.012 132 R CA -0.749 55.409 56.100 0.098 0.000 0.897 132 R CB 2.038 32.187 30.300 -0.253 0.000 1.184 132 R HN 0.863 nan 8.270 nan 0.000 0.440 133 E N 4.626 124.977 120.200 0.251 0.000 2.183 133 E HA 0.331 4.837 4.350 0.260 0.000 0.250 133 E C -0.832 175.884 176.600 0.192 0.000 0.901 133 E CA -0.409 56.160 56.400 0.283 0.000 0.741 133 E CB 1.545 31.507 29.700 0.436 0.000 1.182 133 E HN 0.485 nan 8.360 nan 0.000 0.425 134 I N 3.590 124.113 120.570 -0.079 0.000 2.382 134 I HA 0.302 4.628 4.170 0.260 0.000 0.286 134 I C -0.376 175.573 176.117 -0.279 0.000 1.002 134 I CA -1.102 60.127 61.300 -0.117 0.000 1.135 134 I CB 1.383 39.281 38.000 -0.170 0.000 1.288 134 I HN 0.185 nan 8.210 nan 0.000 0.448 135 V N 2.806 122.577 119.914 -0.239 0.000 2.823 135 V HA 0.957 5.233 4.120 0.260 0.000 0.312 135 V C -0.295 175.655 176.094 -0.241 0.000 1.072 135 V CA -0.671 61.319 62.300 -0.517 0.000 0.937 135 V CB 1.835 32.993 31.823 -1.108 0.000 1.013 135 V HN 0.759 nan 8.190 nan 0.000 0.430 136 A N 4.539 127.273 122.820 -0.142 0.000 2.893 136 A HA 0.811 5.287 4.320 0.260 0.000 0.333 136 A C -2.772 174.999 177.584 0.313 0.000 1.152 136 A CA -1.437 50.657 52.037 0.096 0.000 0.782 136 A CB 0.659 19.677 19.000 0.029 0.000 1.108 136 A HN 0.729 nan 8.150 nan 0.000 0.469 137 P HA 0.297 nan 4.420 nan 0.000 0.279 137 P C -0.232 177.310 177.300 0.403 0.000 1.239 137 P CA -0.202 63.205 63.100 0.510 0.000 0.789 137 P CB 0.924 32.956 31.700 0.553 0.000 0.933 138 R N 1.673 122.367 120.500 0.324 0.000 2.774 138 R HA 0.249 4.745 4.340 0.260 0.000 0.269 138 R C 1.783 178.270 176.300 0.311 0.000 1.068 138 R CA -0.113 56.146 56.100 0.266 0.000 1.180 138 R CB -0.100 30.306 30.300 0.177 0.000 1.077 138 R HN 0.478 nan 8.270 nan 0.000 0.513 139 A N 1.581 124.534 122.820 0.222 0.000 1.986 139 A HA -0.244 4.232 4.320 0.260 0.000 0.220 139 A C 1.807 179.281 177.584 -0.184 0.000 1.171 139 A CA 2.092 54.154 52.037 0.041 0.000 0.640 139 A CB -0.640 18.404 19.000 0.073 0.000 0.811 139 A HN 0.899 nan 8.150 nan 0.000 0.451 140 E N -0.860 119.324 120.200 -0.026 0.000 2.481 140 E HA -0.062 4.444 4.350 0.260 0.000 0.195 140 E C 1.198 177.844 176.600 0.077 0.000 1.047 140 E CA 0.602 56.984 56.400 -0.030 0.000 0.867 140 E CB -0.142 29.565 29.700 0.011 0.000 0.858 140 E HN 0.735 nan 8.360 nan 0.000 0.513 141 Q N 0.344 120.242 119.800 0.162 0.000 2.188 141 Q HA 0.223 4.719 4.340 0.260 0.000 0.212 141 Q C -0.954 175.330 176.000 0.473 0.000 0.846 141 Q CA -0.282 55.724 55.803 0.338 0.000 0.989 141 Q CB 0.329 29.227 28.738 0.266 0.000 1.114 141 Q HN 0.345 nan 8.270 nan 0.000 0.488 142 F N -0.987 118.976 119.950 0.022 0.000 2.631 142 F HA 0.658 5.351 4.527 0.277 0.000 0.308 142 F C -1.380 174.049 175.800 -0.618 0.000 1.097 142 F CA -1.382 56.436 58.000 -0.303 0.000 0.952 142 F CB 1.283 40.263 39.000 -0.034 0.000 1.307 142 F HN -0.161 nan 8.300 nan 0.000 0.450 143 E N 0.188 120.023 120.200 -0.609 0.000 2.367 143 E HA 0.690 5.196 4.350 0.260 0.000 0.273 143 E C -1.469 175.086 176.600 -0.075 0.000 0.903 143 E CA -0.741 55.382 56.400 -0.462 0.000 0.764 143 E CB 2.011 31.307 29.700 -0.674 0.000 1.252 143 E HN 0.861 nan 8.360 nan 0.000 0.446 144 T N 0.379 114.904 114.554 -0.048 0.000 2.876 144 T HA 0.693 5.198 4.350 0.260 0.000 0.289 144 T C -1.135 173.394 174.700 -0.285 0.000 1.014 144 T CA -0.924 61.108 62.100 -0.112 0.000 0.986 144 T CB 1.142 70.004 68.868 -0.010 0.000 1.021 144 T HN 0.459 nan 8.240 nan 0.000 0.458 145 L N 2.653 123.545 121.223 -0.551 0.000 2.438 145 L HA 0.688 5.184 4.340 0.260 0.000 0.270 145 L C -2.045 174.361 176.870 -0.774 0.000 0.972 145 L CA -0.788 53.715 54.840 -0.562 0.000 0.831 145 L CB 1.575 43.303 42.059 -0.551 0.000 1.273 145 L HN 0.825 nan 8.230 nan 0.000 0.405 146 Y N 2.929 123.110 120.300 -0.199 0.000 2.391 146 Y HA 0.625 5.332 4.550 0.261 0.000 0.341 146 Y C 0.562 176.379 175.900 -0.138 0.000 0.965 146 Y CA -0.771 57.102 58.100 -0.380 0.000 1.067 146 Y CB 2.233 40.257 38.460 -0.726 0.000 1.199 146 Y HN 0.636 nan 8.280 nan 0.000 0.450 147 A N 4.187 127.079 122.820 0.120 0.000 2.579 147 A HA 0.524 5.000 4.320 0.260 0.000 0.273 147 A C -0.656 177.324 177.584 0.660 0.000 1.363 147 A CA 0.076 52.386 52.037 0.456 0.000 0.953 147 A CB -1.266 18.037 19.000 0.504 0.000 1.034 147 A HN 0.631 nan 8.150 nan 0.000 0.536 148 F N -5.512 114.685 119.950 0.411 0.000 2.858 148 F HA 0.529 5.206 4.527 0.251 0.000 0.319 148 F C 0.032 175.601 175.800 -0.385 0.000 1.166 148 F CA -0.988 56.955 58.000 -0.095 0.000 0.899 148 F CB 0.673 39.647 39.000 -0.043 0.000 1.332 148 F HN -0.146 nan 8.300 nan 0.000 0.461 149 Q N -0.510 119.056 119.800 -0.390 0.000 2.245 149 Q HA 0.181 4.677 4.340 0.260 0.000 0.250 149 Q C -0.611 175.225 176.000 -0.273 0.000 0.830 149 Q CA -0.081 55.396 55.803 -0.542 0.000 0.950 149 Q CB 1.074 29.346 28.738 -0.777 0.000 1.124 149 Q HN 0.593 nan 8.270 nan 0.000 0.502 150 E N 0.674 120.816 120.200 -0.096 0.000 2.212 150 E HA 0.180 4.686 4.350 0.260 0.000 0.268 150 E C -0.849 175.699 176.600 -0.087 0.000 0.902 150 E CA -0.527 55.803 56.400 -0.116 0.000 0.779 150 E CB 0.941 30.562 29.700 -0.132 0.000 1.172 150 E HN -0.018 nan 8.360 nan 0.000 0.409 151 D N 1.615 121.925 120.400 -0.150 0.000 2.812 151 D HA -0.165 4.631 4.640 0.260 0.000 0.237 151 D C -0.298 175.887 176.300 -0.192 0.000 1.162 151 D CA 0.545 54.439 54.000 -0.176 0.000 0.740 151 D CB -1.301 39.399 40.800 -0.167 0.000 1.000 151 D HN 0.457 nan 8.370 nan 0.000 0.416 152 L N 0.786 121.847 121.223 -0.271 0.000 2.513 152 L HA 0.179 4.675 4.340 0.260 0.000 0.272 152 L C -1.072 175.568 176.870 -0.382 0.000 1.187 152 L CA -1.023 53.587 54.840 -0.384 0.000 0.895 152 L CB -0.124 41.559 42.059 -0.626 0.000 1.147 152 L HN -0.004 nan 8.230 nan 0.000 0.483 153 P HA 0.284 nan 4.420 nan 0.000 0.279 153 P C 0.464 177.571 177.300 -0.322 0.000 1.282 153 P CA 0.229 63.130 63.100 -0.332 0.000 0.788 153 P CB 0.938 32.401 31.700 -0.394 0.000 1.139 154 G N -0.663 108.023 108.800 -0.189 0.000 2.566 154 G HA2 -0.322 3.794 3.960 0.260 0.000 0.280 154 G HA3 -0.322 3.794 3.960 0.260 0.000 0.280 154 G C 0.934 175.290 174.900 -0.908 0.000 1.225 154 G CA 0.234 45.171 45.100 -0.271 0.000 0.966 154 G HN 0.502 nan 8.290 nan 0.000 0.560 155 V N 1.993 121.397 119.914 -0.849 0.000 2.759 155 V HA 0.168 4.444 4.120 0.260 0.000 0.256 155 V C 2.884 178.750 176.094 -0.380 0.000 1.080 155 V CA 2.948 64.755 62.300 -0.821 0.000 1.101 155 V CB -0.877 30.662 31.823 -0.474 0.000 0.698 155 V HN 1.684 nan 8.190 nan 0.000 0.477 156 G N -0.450 108.238 108.800 -0.185 0.000 2.462 156 G HA2 -0.232 3.883 3.960 0.260 0.000 0.220 156 G HA3 -0.232 3.883 3.960 0.260 0.000 0.220 156 G C 1.684 176.404 174.900 -0.300 0.000 1.121 156 G CA 0.895 45.908 45.100 -0.144 0.000 0.758 156 G HN 0.718 nan 8.290 nan 0.000 0.559 157 A N 0.342 122.898 122.820 -0.440 0.000 2.015 157 A HA 0.127 4.603 4.320 0.260 0.000 0.219 157 A C 2.363 179.741 177.584 -0.343 0.000 1.163 157 A CA 1.943 53.667 52.037 -0.521 0.000 0.646 157 A CB -0.327 18.053 19.000 -1.034 0.000 0.806 157 A HN 0.968 nan 8.150 nan 0.000 0.448 158 V N -3.975 115.777 119.914 -0.269 0.000 3.542 158 V HA 0.382 4.658 4.120 0.260 0.000 0.296 158 V C 0.633 176.683 176.094 -0.074 0.000 1.364 158 V CA -0.166 62.047 62.300 -0.145 0.000 1.118 158 V CB -0.866 30.899 31.823 -0.096 0.000 0.972 158 V HN 0.385 nan 8.190 nan 0.000 0.430 159 M N 0.514 120.068 119.600 -0.076 0.000 2.369 159 M HA 0.427 5.063 4.480 0.260 0.000 0.291 159 M C 0.845 177.121 176.300 -0.040 0.000 1.178 159 M CA -0.491 54.803 55.300 -0.010 0.000 0.996 159 M CB 0.821 33.445 32.600 0.039 0.000 1.472 159 M HN 0.006 nan 8.290 nan 0.000 0.496 160 D N 0.112 120.503 120.400 -0.015 0.000 2.103 160 D HA 0.126 4.921 4.640 0.260 0.000 0.199 160 D C 0.827 177.096 176.300 -0.052 0.000 0.978 160 D CA 1.214 55.197 54.000 -0.029 0.000 0.829 160 D CB 0.111 40.904 40.800 -0.011 0.000 0.981 160 D HN 0.764 nan 8.370 nan 0.000 0.464 161 G N -0.947 107.823 108.800 -0.050 0.000 2.435 161 G HA2 0.401 4.516 3.960 0.260 0.000 0.296 161 G HA3 0.401 4.516 3.960 0.260 0.000 0.296 161 G C -1.743 173.115 174.900 -0.071 0.000 1.240 161 G CA -0.663 44.391 45.100 -0.076 0.000 0.872 161 G HN 0.066 nan 8.290 nan 0.000 0.480 162 I N 1.275 121.799 120.570 -0.077 0.000 2.460 162 I HA 0.621 4.947 4.170 0.260 0.000 0.298 162 I C 0.988 177.120 176.117 0.026 0.000 0.989 162 I CA -0.420 60.845 61.300 -0.058 0.000 1.173 162 I CB 1.872 39.781 38.000 -0.153 0.000 1.338 162 I HN 0.781 nan 8.210 nan 0.000 0.456 163 S N 4.787 120.551 115.700 0.107 0.000 2.655 163 S HA 0.720 5.346 4.470 0.260 0.000 0.265 163 S C 0.467 175.225 174.600 0.265 0.000 1.240 163 S CA -0.241 58.048 58.200 0.147 0.000 0.986 163 S CB 0.775 64.059 63.200 0.140 0.000 0.985 163 S HN 0.873 nan 8.310 nan 0.000 0.562 164 G N -0.474 108.455 108.800 0.215 0.000 2.553 164 G HA2 0.347 4.463 3.960 0.260 0.000 0.278 164 G HA3 0.347 4.463 3.960 0.260 0.000 0.278 164 G C -0.725 174.297 174.900 0.204 0.000 1.349 164 G CA -0.911 44.351 45.100 0.271 0.000 1.037 164 G HN 0.834 nan 8.290 nan 0.000 0.508 165 E N -0.338 119.890 120.200 0.046 0.000 2.415 165 E HA 0.154 4.660 4.350 0.260 0.000 0.260 165 E C 0.300 176.825 176.600 -0.124 0.000 1.016 165 E CA 0.123 56.361 56.400 -0.270 0.000 0.924 165 E CB 0.581 30.151 29.700 -0.216 0.000 0.961 165 E HN 0.425 nan 8.360 nan 0.000 0.459 166 I N 0.036 120.529 120.570 -0.129 0.000 2.677 166 I HA 0.190 4.516 4.170 0.260 0.000 0.305 166 I C 1.018 177.172 176.117 0.063 0.000 0.988 166 I CA -0.503 60.794 61.300 -0.005 0.000 1.260 166 I CB 1.065 39.074 38.000 0.015 0.000 1.410 166 I HN 0.380 nan 8.210 nan 0.000 0.523 167 N N 1.869 120.607 118.700 0.064 0.000 2.220 167 N HA -0.068 4.828 4.740 0.260 0.000 0.182 167 N C 0.276 175.893 175.510 0.177 0.000 1.023 167 N CA 0.766 53.873 53.050 0.095 0.000 0.856 167 N CB 0.208 38.751 38.487 0.094 0.000 0.997 167 N HN 0.732 nan 8.380 nan 0.000 0.429 168 E N 0.719 121.000 120.200 0.136 0.000 2.222 168 E HA 0.059 4.565 4.350 0.260 0.000 0.312 168 E C -0.757 175.842 176.600 -0.002 0.000 1.263 168 E CA 0.030 56.491 56.400 0.102 0.000 1.356 168 E CB -0.326 29.407 29.700 0.056 0.000 1.180 168 E HN 0.529 nan 8.360 nan 0.000 0.494 169 H N -2.797 116.224 119.070 -0.082 0.000 2.981 169 H HA 0.639 5.351 4.556 0.261 0.000 0.327 169 H C 0.618 175.855 175.328 -0.151 0.000 1.342 169 H CA -0.732 55.165 56.048 -0.251 0.000 1.123 169 H CB 0.869 30.532 29.762 -0.165 0.000 1.851 169 H HN 0.120 nan 8.280 nan 0.000 0.531 170 G N -0.545 108.198 108.800 -0.094 0.000 2.157 170 G HA2 -0.183 3.932 3.960 0.260 0.000 0.239 170 G HA3 -0.183 3.932 3.960 0.260 0.000 0.239 170 G C -0.542 174.460 174.900 0.170 0.000 0.982 170 G CA 0.499 45.599 45.100 -0.001 0.000 0.650 170 G HN 1.130 nan 8.290 nan 0.000 0.527 171 Y N -3.298 116.932 120.300 -0.116 0.000 2.588 171 Y HA 0.696 5.406 4.550 0.266 0.000 0.343 171 Y C -0.296 175.438 175.900 -0.276 0.000 1.065 171 Y CA -3.534 54.426 58.100 -0.234 0.000 1.038 171 Y CB 0.466 38.811 38.460 -0.192 0.000 1.297 171 Y HN 0.080 nan 8.280 nan 0.000 0.467 172 W N 1.884 123.263 121.300 0.132 0.000 2.368 172 W HA 0.473 5.284 4.660 0.252 0.000 0.316 172 W C 0.935 177.495 176.519 0.067 0.000 1.375 172 W CA 0.973 58.328 57.345 0.016 0.000 1.261 172 W CB 0.859 30.296 29.460 -0.039 0.000 1.298 172 W HN 1.134 nan 8.180 nan 0.000 0.539 173 G N 0.446 109.357 108.800 0.186 0.000 2.231 173 G HA2 -0.385 3.730 3.960 0.260 0.000 0.206 173 G HA3 -0.385 3.730 3.960 0.260 0.000 0.206 173 G C 1.278 176.174 174.900 -0.007 0.000 0.996 173 G CA 0.214 45.398 45.100 0.140 0.000 0.645 173 G HN 0.634 nan 8.290 nan 0.000 0.498 174 S N 0.162 115.644 115.700 -0.363 0.000 2.387 174 S HA 0.029 4.655 4.470 0.260 0.000 0.226 174 S C 2.356 176.862 174.600 -0.157 0.000 1.026 174 S CA 1.712 59.577 58.200 -0.560 0.000 0.972 174 S CB -0.335 62.198 63.200 -1.113 0.000 0.814 174 S HN 0.803 nan 8.310 nan 0.000 0.477 175 M N 1.822 121.400 119.600 -0.038 0.000 2.073 175 M HA -0.191 4.445 4.480 0.260 0.000 0.258 175 M C 2.550 178.991 176.300 0.236 0.000 1.070 175 M CA 2.112 57.479 55.300 0.111 0.000 1.103 175 M CB -0.299 32.388 32.600 0.144 0.000 1.321 175 M HN 0.421 nan 8.290 nan 0.000 0.405 176 R N 0.260 120.864 120.500 0.174 0.000 2.096 176 R HA -0.211 4.285 4.340 0.260 0.000 0.240 176 R C 1.702 178.122 176.300 0.200 0.000 1.139 176 R CA 2.461 58.658 56.100 0.163 0.000 0.952 176 R CB -0.444 29.889 30.300 0.056 0.000 0.854 176 R HN 0.582 nan 8.270 nan 0.000 0.436 177 E N -0.406 119.858 120.200 0.107 0.000 2.338 177 E HA -0.138 4.368 4.350 0.260 0.000 0.197 177 E C 1.887 178.521 176.600 0.057 0.000 1.007 177 E CA 0.645 57.085 56.400 0.067 0.000 0.849 177 E CB 0.094 29.828 29.700 0.056 0.000 0.774 177 E HN 0.387 nan 8.360 nan 0.000 0.506 178 R N -0.079 120.461 120.500 0.066 0.000 2.276 178 R HA 0.066 4.562 4.340 0.260 0.000 0.196 178 R C -0.041 176.209 176.300 -0.085 0.000 0.961 178 R CA -0.007 56.078 56.100 -0.026 0.000 1.024 178 R CB 0.151 30.409 30.300 -0.070 0.000 0.940 178 R HN 0.023 nan 8.270 nan 0.000 0.480 179 F N 1.879 121.787 119.950 -0.070 0.000 2.471 179 F HA 0.146 4.819 4.527 0.245 0.000 0.365 179 F C -1.314 174.424 175.800 -0.103 0.000 1.095 179 F CA -2.368 55.579 58.000 -0.088 0.000 1.174 179 F CB 0.938 39.900 39.000 -0.063 0.000 1.105 179 F HN -0.186 nan 8.300 nan 0.000 0.535 180 P HA -0.241 nan 4.420 nan 0.000 0.216 180 P C 2.062 179.356 177.300 -0.009 0.000 1.150 180 P CA 1.397 64.471 63.100 -0.044 0.000 0.843 180 P CB 0.203 31.834 31.700 -0.114 0.000 0.787 181 I N -0.352 120.240 120.570 0.037 0.000 2.756 181 I HA -0.186 4.140 4.170 0.260 0.000 0.262 181 I C 1.642 177.734 176.117 -0.041 0.000 1.225 181 I CA 1.246 62.550 61.300 0.007 0.000 1.472 181 I CB -0.177 37.842 38.000 0.033 0.000 1.094 181 I HN 0.025 nan 8.210 nan 0.000 0.454 182 S N -0.359 115.326 115.700 -0.026 0.000 2.547 182 S HA -0.185 4.441 4.470 0.260 0.000 0.235 182 S C 1.637 176.142 174.600 -0.159 0.000 0.980 182 S CA 0.591 58.728 58.200 -0.105 0.000 0.941 182 S CB -0.288 62.885 63.200 -0.046 0.000 0.763 182 S HN 0.588 nan 8.310 nan 0.000 0.532 183 Q N 1.049 120.782 119.800 -0.111 0.000 2.167 183 Q HA -0.056 4.440 4.340 0.260 0.000 0.202 183 Q C 2.015 177.923 176.000 -0.154 0.000 0.970 183 Q CA 1.778 57.510 55.803 -0.118 0.000 0.855 183 Q CB -0.234 28.456 28.738 -0.079 0.000 0.911 183 Q HN 0.941 nan 8.270 nan 0.000 0.438 184 T N -4.280 110.181 114.554 -0.155 0.000 2.958 184 T HA 0.154 4.660 4.350 0.260 0.000 0.256 184 T C -0.157 174.415 174.700 -0.213 0.000 0.983 184 T CA -0.213 61.791 62.100 -0.159 0.000 0.924 184 T CB 0.462 69.278 68.868 -0.087 0.000 1.136 184 T HN -0.050 nan 8.240 nan 0.000 0.506 185 D N -0.928 119.336 120.400 -0.225 0.000 2.619 185 D HA 0.483 5.278 4.640 0.260 0.000 0.241 185 D C -0.583 175.580 176.300 -0.228 0.000 1.087 185 D CA -0.781 53.112 54.000 -0.178 0.000 0.851 185 D CB 1.470 42.235 40.800 -0.058 0.000 1.474 185 D HN 0.153 nan 8.370 nan 0.000 0.478 186 W N 3.009 124.288 121.300 -0.035 0.000 2.800 186 W HA 0.108 4.921 4.660 0.256 0.000 0.249 186 W C 0.837 177.306 176.519 -0.083 0.000 1.294 186 W CA -0.202 57.113 57.345 -0.050 0.000 1.402 186 W CB -0.067 29.372 29.460 -0.034 0.000 1.126 186 W HN 0.391 nan 8.180 nan 0.000 0.652 187 M N 0.995 120.657 119.600 0.103 0.000 2.253 187 M HA -0.324 4.311 4.480 0.260 0.000 0.199 187 M C 0.235 176.564 176.300 0.049 0.000 0.342 187 M CA 0.691 55.997 55.300 0.009 0.000 0.417 187 M CB -1.686 30.821 32.600 -0.156 0.000 1.338 187 M HN 0.169 nan 8.290 nan 0.000 0.920 188 Q N 0.665 120.531 119.800 0.110 0.000 2.332 188 Q HA 0.560 5.056 4.340 0.260 0.000 0.263 188 Q C 0.218 176.262 176.000 0.074 0.000 0.979 188 Q CA 0.251 56.100 55.803 0.078 0.000 0.885 188 Q CB 1.076 29.858 28.738 0.075 0.000 1.218 188 Q HN 0.507 nan 8.270 nan 0.000 0.405 189 A N 2.774 125.634 122.820 0.067 0.000 2.327 189 A HA 0.569 5.044 4.320 0.260 0.000 0.283 189 A C -0.626 176.980 177.584 0.036 0.000 1.127 189 A CA -0.011 52.091 52.037 0.108 0.000 0.810 189 A CB 0.711 19.798 19.000 0.145 0.000 1.066 189 A HN 0.774 nan 8.150 nan 0.000 0.492 190 S N 0.629 116.353 115.700 0.041 0.000 2.570 190 S HA 0.876 5.502 4.470 0.260 0.000 0.270 190 S C -0.121 174.444 174.600 -0.059 0.000 1.149 190 S CA 0.087 58.270 58.200 -0.028 0.000 0.837 190 S CB 1.021 64.233 63.200 0.020 0.000 1.124 190 S HN 2.783 nan 8.310 nan 0.000 0.465 191 G N 0.975 109.723 108.800 -0.087 0.000 2.712 191 G HA2 0.177 4.292 3.960 0.260 0.000 0.683 191 G HA3 0.177 4.292 3.960 0.260 0.000 0.683 191 G C -1.262 173.532 174.900 -0.177 0.000 1.320 191 G CA -0.476 44.596 45.100 -0.045 0.000 0.847 191 G HN 0.964 nan 8.290 nan 0.000 0.553 192 E N -1.305 118.893 120.200 -0.003 0.000 2.244 192 E HA 0.633 5.139 4.350 0.260 0.000 0.266 192 E C -0.152 176.567 176.600 0.199 0.000 0.914 192 E CA -0.954 55.473 56.400 0.046 0.000 0.794 192 E CB 2.111 31.827 29.700 0.026 0.000 1.210 192 E HN 0.665 nan 8.360 nan 0.000 0.414 193 L N 2.613 123.951 121.223 0.191 0.000 2.369 193 L HA 0.312 4.808 4.340 0.260 0.000 0.279 193 L C -0.878 175.970 176.870 -0.036 0.000 1.108 193 L CA 0.615 55.463 54.840 0.013 0.000 0.852 193 L CB -0.116 41.718 42.059 -0.377 0.000 1.169 193 L HN 0.426 nan 8.230 nan 0.000 0.452 194 R N 3.344 123.845 120.500 0.002 0.000 2.621 194 R HA 0.561 5.057 4.340 0.260 0.000 0.284 194 R C -1.203 175.105 176.300 0.014 0.000 0.998 194 R CA -1.040 55.063 56.100 0.004 0.000 0.895 194 R CB 1.930 32.248 30.300 0.029 0.000 1.195 194 R HN 0.335 nan 8.270 nan 0.000 0.450 195 V N 4.573 124.486 119.914 -0.000 0.000 2.585 195 V HA 0.057 4.332 4.120 0.260 0.000 0.296 195 V C 1.345 177.458 176.094 0.031 0.000 1.035 195 V CA 0.402 62.714 62.300 0.019 0.000 1.084 195 V CB 0.621 32.445 31.823 0.001 0.000 0.953 195 V HN 0.806 nan 8.190 nan 0.000 0.483 196 I N 1.388 121.986 120.570 0.048 0.000 4.327 196 I HA 0.738 5.064 4.170 0.260 0.000 0.331 196 I C 0.528 176.671 176.117 0.043 0.000 1.348 196 I CA -0.015 61.311 61.300 0.044 0.000 1.152 196 I CB 0.595 38.625 38.000 0.049 0.000 1.151 196 I HN 0.521 nan 8.210 nan 0.000 0.410 197 A N 1.118 123.968 122.820 0.050 0.000 2.488 197 A HA 0.745 5.221 4.320 0.260 0.000 0.295 197 A C 0.063 177.677 177.584 0.049 0.000 1.045 197 A CA -0.005 52.060 52.037 0.048 0.000 0.703 197 A CB 0.618 19.652 19.000 0.057 0.000 1.271 197 A HN 0.984 nan 8.150 nan 0.000 0.400 198 G N 0.805 109.626 108.800 0.034 0.000 2.698 198 G HA2 0.306 4.422 3.960 0.260 0.000 0.225 198 G HA3 0.306 4.422 3.960 0.260 0.000 0.225 198 G C -0.914 173.996 174.900 0.016 0.000 1.345 198 G CA 0.185 45.302 45.100 0.028 0.000 0.871 198 G HN 1.539 nan 8.290 nan 0.000 0.540 199 D N -0.219 120.186 120.400 0.009 0.000 2.616 199 D HA 0.550 5.346 4.640 0.260 0.000 0.238 199 D C -1.412 174.878 176.300 -0.017 0.000 1.354 199 D CA -1.572 52.424 54.000 -0.006 0.000 0.970 199 D CB 1.841 42.637 40.800 -0.006 0.000 1.369 199 D HN 0.016 nan 8.370 nan 0.000 0.585 200 P HA -0.080 nan 4.420 nan 0.000 0.217 200 P C 0.957 178.226 177.300 -0.053 0.000 1.148 200 P CA 1.072 64.133 63.100 -0.065 0.000 0.828 200 P CB 0.275 31.910 31.700 -0.108 0.000 0.783 201 A N -1.188 121.608 122.820 -0.039 0.000 2.209 201 A HA -0.000 4.475 4.320 0.260 0.000 0.212 201 A C 1.850 179.425 177.584 -0.016 0.000 1.158 201 A CA 1.046 53.066 52.037 -0.029 0.000 0.742 201 A CB -0.901 18.084 19.000 -0.025 0.000 0.790 201 A HN 0.118 nan 8.150 nan 0.000 0.472 202 V N -1.793 118.113 119.914 -0.013 0.000 3.645 202 V HA 0.395 4.671 4.120 0.260 0.000 0.275 202 V C 1.395 177.489 176.094 0.001 0.000 1.356 202 V CA 0.568 62.865 62.300 -0.004 0.000 1.051 202 V CB -0.887 30.935 31.823 -0.003 0.000 0.828 202 V HN 0.998 nan 8.190 nan 0.000 0.441 203 G N 0.360 109.159 108.800 -0.002 0.000 2.642 203 G HA2 0.284 4.400 3.960 0.260 0.000 0.231 203 G HA3 0.284 4.400 3.960 0.260 0.000 0.231 203 G C 0.588 175.498 174.900 0.016 0.000 1.338 203 G CA -0.401 44.703 45.100 0.008 0.000 0.883 203 G HN 1.738 nan 8.290 nan 0.000 0.570 204 G N -0.873 107.940 108.800 0.021 0.000 2.569 204 G HA2 -0.006 4.110 3.960 0.260 0.000 0.259 204 G HA3 -0.006 4.110 3.960 0.260 0.000 0.259 204 G C 0.212 175.134 174.900 0.036 0.000 1.263 204 G CA 0.866 45.976 45.100 0.016 0.000 0.928 204 G HN 1.416 nan 8.290 nan 0.000 0.572 205 R N -0.643 119.874 120.500 0.028 0.000 2.298 205 R HA 0.514 5.010 4.340 0.260 0.000 0.310 205 R C -0.397 175.956 176.300 0.087 0.000 1.068 205 R CA -0.304 55.832 56.100 0.060 0.000 0.957 205 R CB 1.247 31.567 30.300 0.034 0.000 1.003 205 R HN 0.439 nan 8.270 nan 0.000 0.454 206 V N 4.009 124.012 119.914 0.147 0.000 2.638 206 V HA 0.325 4.601 4.120 0.260 0.000 0.306 206 V C -0.463 175.764 176.094 0.221 0.000 1.052 206 V CA -0.873 61.518 62.300 0.152 0.000 0.885 206 V CB 2.202 34.101 31.823 0.127 0.000 0.999 206 V HN 0.423 nan 8.190 nan 0.000 0.424 207 V N 5.085 125.099 119.914 0.167 0.000 2.417 207 V HA 0.552 4.828 4.120 0.260 0.000 0.291 207 V C -0.239 175.953 176.094 0.164 0.000 1.024 207 V CA -0.632 61.773 62.300 0.175 0.000 0.861 207 V CB 1.947 33.844 31.823 0.123 0.000 0.985 207 V HN 0.608 nan 8.190 nan 0.000 0.436 208 V N 5.032 125.080 119.914 0.223 0.000 2.435 208 V HA 0.504 4.779 4.120 0.260 0.000 0.290 208 V C 0.160 176.382 176.094 0.214 0.000 1.030 208 V CA -0.793 61.618 62.300 0.185 0.000 0.881 208 V CB 1.757 33.681 31.823 0.168 0.000 0.983 208 V HN 0.876 nan 8.190 nan 0.000 0.445 209 R N 2.708 123.294 120.500 0.144 0.000 2.254 209 R HA 0.578 5.074 4.340 0.260 0.000 0.318 209 R C 0.506 176.912 176.300 0.176 0.000 1.031 209 R CA -0.053 56.130 56.100 0.138 0.000 0.905 209 R CB 1.058 31.415 30.300 0.095 0.000 1.050 209 R HN 0.936 nan 8.270 nan 0.000 0.456 210 G N 1.803 110.742 108.800 0.231 0.000 2.621 210 G HA2 0.224 4.340 3.960 0.260 0.000 0.271 210 G HA3 0.224 4.340 3.960 0.260 0.000 0.271 210 G C -0.798 174.212 174.900 0.183 0.000 1.236 210 G CA -0.438 44.801 45.100 0.231 0.000 0.958 210 G HN 0.843 nan 8.290 nan 0.000 0.512 211 H N -2.321 116.885 119.070 0.226 0.000 2.812 211 H HA 0.590 5.306 4.556 0.267 0.000 0.355 211 H C -0.972 174.481 175.328 0.209 0.000 1.207 211 H CA -1.183 54.975 56.048 0.183 0.000 1.217 211 H CB 0.590 30.449 29.762 0.160 0.000 1.874 211 H HN 0.230 nan 8.280 nan 0.000 0.581 212 D N 0.846 121.478 120.400 0.387 0.000 2.455 212 D HA 0.038 4.834 4.640 0.260 0.000 0.241 212 D C 0.117 176.611 176.300 0.324 0.000 1.138 212 D CA 0.525 54.697 54.000 0.287 0.000 0.877 212 D CB 0.001 40.925 40.800 0.206 0.000 1.187 212 D HN 0.613 nan 8.370 nan 0.000 0.451 213 N N 0.832 119.655 118.700 0.204 0.000 2.735 213 N HA -0.216 4.680 4.740 0.260 0.000 0.248 213 N C -0.152 175.443 175.510 0.141 0.000 1.083 213 N CA 0.394 53.516 53.050 0.119 0.000 0.703 213 N CB -1.397 37.142 38.487 0.086 0.000 1.005 213 N HN 0.534 nan 8.380 nan 0.000 0.550 214 I N 0.499 121.158 120.570 0.147 0.000 2.813 214 I HA 0.098 4.424 4.170 0.260 0.000 0.287 214 I C 1.163 177.345 176.117 0.109 0.000 1.196 214 I CA 0.309 61.709 61.300 0.166 0.000 1.421 214 I CB 0.550 38.685 38.000 0.225 0.000 1.365 214 I HN 0.264 nan 8.210 nan 0.000 0.591 215 A N 6.690 129.598 122.820 0.147 0.000 2.356 215 A HA 0.802 5.278 4.320 0.260 0.000 0.323 215 A C -1.214 176.490 177.584 0.200 0.000 1.119 215 A CA -0.491 51.576 52.037 0.050 0.000 0.790 215 A CB 1.594 20.600 19.000 0.010 0.000 1.273 215 A HN 0.528 nan 8.150 nan 0.000 0.452 216 L N 2.017 123.324 121.223 0.141 0.000 2.406 216 L HA 0.692 5.188 4.340 0.260 0.000 0.272 216 L C -1.187 175.758 176.870 0.124 0.000 0.980 216 L CA -0.344 54.585 54.840 0.147 0.000 0.831 216 L CB 1.343 43.586 42.059 0.307 0.000 1.253 216 L HN 0.684 nan 8.230 nan 0.000 0.406 217 I N 4.874 125.508 120.570 0.106 0.000 2.354 217 I HA 0.530 4.856 4.170 0.260 0.000 0.292 217 I C -0.602 175.595 176.117 0.133 0.000 0.989 217 I CA -0.603 60.742 61.300 0.075 0.000 1.188 217 I CB 0.780 38.785 38.000 0.008 0.000 1.342 217 I HN 0.832 nan 8.210 nan 0.000 0.457 218 R N 5.830 126.432 120.500 0.169 0.000 2.246 218 R HA 0.428 4.924 4.340 0.260 0.000 0.332 218 R C -1.335 175.046 176.300 0.136 0.000 0.974 218 R CA -0.263 55.974 56.100 0.230 0.000 0.837 218 R CB 1.256 31.715 30.300 0.266 0.000 1.145 218 R HN 0.641 nan 8.270 nan 0.000 0.467 219 S N 2.796 118.583 115.700 0.145 0.000 2.530 219 S HA 0.651 5.277 4.470 0.260 0.000 0.322 219 S C -0.601 173.993 174.600 -0.011 0.000 1.085 219 S CA -0.494 57.726 58.200 0.033 0.000 1.096 219 S CB 1.396 64.697 63.200 0.168 0.000 0.988 219 S HN 0.814 nan 8.310 nan 0.000 0.466 220 G N 2.812 111.300 108.800 -0.520 0.000 2.537 220 G HA2 0.673 4.789 3.960 0.260 0.000 0.308 220 G HA3 0.673 4.789 3.960 0.260 0.000 0.308 220 G C -1.826 173.117 174.900 0.071 0.000 1.237 220 G CA -0.716 44.245 45.100 -0.230 0.000 0.968 220 G HN 0.577 nan 8.290 nan 0.000 0.481 221 Q N 0.205 120.226 119.800 0.369 0.000 2.285 221 Q HA 0.465 4.961 4.340 0.260 0.000 0.269 221 Q C -1.671 174.574 176.000 0.409 0.000 1.030 221 Q CA -0.710 55.270 55.803 0.295 0.000 0.788 221 Q CB 2.897 31.709 28.738 0.123 0.000 1.266 221 Q HN 0.533 nan 8.270 nan 0.000 0.438 222 D N 1.691 122.257 120.400 0.276 0.000 2.473 222 D HA 0.313 5.109 4.640 0.260 0.000 0.253 222 D C -1.066 175.302 176.300 0.114 0.000 1.233 222 D CA -0.751 53.327 54.000 0.131 0.000 0.908 222 D CB 0.493 41.311 40.800 0.031 0.000 1.170 222 D HN 0.724 nan 8.370 nan 0.000 0.558 223 W N 3.633 124.894 121.300 -0.065 0.000 2.818 223 W HA 0.594 5.403 4.660 0.249 0.000 0.403 223 W C 0.740 177.265 176.519 0.010 0.000 0.991 223 W CA -0.153 57.169 57.345 -0.037 0.000 1.925 223 W CB -0.192 29.273 29.460 0.007 0.000 1.166 223 W HN 0.331 nan 8.180 nan 0.000 0.605 224 A N 0.946 123.557 122.820 -0.350 0.000 1.972 224 A HA -0.172 4.304 4.320 0.260 0.000 0.219 224 A C 1.605 179.111 177.584 -0.129 0.000 1.169 224 A CA 2.048 53.891 52.037 -0.323 0.000 0.635 224 A CB -0.424 18.397 19.000 -0.298 0.000 0.810 224 A HN 0.304 nan 8.150 nan 0.000 0.446 225 D N -0.455 119.898 120.400 -0.079 0.000 2.349 225 D HA 0.328 5.124 4.640 0.260 0.000 0.214 225 D C 0.621 176.926 176.300 0.009 0.000 1.063 225 D CA 0.599 54.575 54.000 -0.041 0.000 0.847 225 D CB 0.056 40.819 40.800 -0.062 0.000 0.933 225 D HN 0.402 nan 8.370 nan 0.000 0.513 226 A N 1.255 124.112 122.820 0.060 0.000 2.477 226 A HA 0.112 4.588 4.320 0.260 0.000 0.246 226 A C 0.871 178.512 177.584 0.095 0.000 1.078 226 A CA -0.172 51.927 52.037 0.102 0.000 0.770 226 A CB 0.722 19.838 19.000 0.193 0.000 1.011 226 A HN -0.098 nan 8.150 nan 0.000 0.494 227 E N 1.114 121.356 120.200 0.071 0.000 2.391 227 E HA 0.253 4.759 4.350 0.260 0.000 0.255 227 E C 1.648 178.295 176.600 0.078 0.000 1.187 227 E CA 0.448 56.885 56.400 0.062 0.000 0.941 227 E CB 0.481 30.206 29.700 0.042 0.000 1.010 227 E HN 0.713 nan 8.360 nan 0.000 0.458 228 A N 1.969 124.828 122.820 0.065 0.000 1.915 228 A HA -0.298 4.178 4.320 0.260 0.000 0.220 228 A C 1.626 179.248 177.584 0.064 0.000 1.198 228 A CA 2.657 54.734 52.037 0.066 0.000 0.647 228 A CB -0.758 18.271 19.000 0.049 0.000 0.825 228 A HN 0.725 nan 8.150 nan 0.000 0.456 229 D N -0.750 119.682 120.400 0.053 0.000 2.117 229 D HA -0.184 4.611 4.640 0.260 0.000 0.198 229 D C 1.771 178.107 176.300 0.060 0.000 0.982 229 D CA 1.576 55.604 54.000 0.046 0.000 0.828 229 D CB -0.801 40.019 40.800 0.033 0.000 0.967 229 D HN 0.668 nan 8.370 nan 0.000 0.464 230 E N 0.072 120.316 120.200 0.074 0.000 2.158 230 E HA -0.065 4.441 4.350 0.260 0.000 0.191 230 E C 2.291 178.979 176.600 0.146 0.000 0.982 230 E CA 0.107 56.566 56.400 0.097 0.000 0.823 230 E CB 0.127 29.881 29.700 0.090 0.000 0.766 230 E HN 0.123 nan 8.360 nan 0.000 0.468 231 R N -0.032 120.561 120.500 0.156 0.000 2.096 231 R HA -0.146 4.349 4.340 0.260 0.000 0.240 231 R C 2.561 178.930 176.300 0.114 0.000 1.139 231 R CA 1.675 57.893 56.100 0.196 0.000 0.952 231 R CB -0.357 30.057 30.300 0.190 0.000 0.854 231 R HN 0.061 nan 8.270 nan 0.000 0.436 232 S N 0.433 116.178 115.700 0.075 0.000 2.371 232 S HA -0.086 4.540 4.470 0.260 0.000 0.224 232 S C 1.899 176.509 174.600 0.016 0.000 1.029 232 S CA 0.780 58.998 58.200 0.030 0.000 0.978 232 S CB -0.188 63.029 63.200 0.029 0.000 0.833 232 S HN 0.260 nan 8.310 nan 0.000 0.466 233 L N 0.827 122.078 121.223 0.047 0.000 1.997 233 L HA -0.158 4.338 4.340 0.260 0.000 0.216 233 L C 2.116 179.022 176.870 0.060 0.000 1.074 233 L CA 2.480 57.351 54.840 0.052 0.000 0.763 233 L CB -1.007 41.095 42.059 0.072 0.000 0.890 233 L HN 0.557 nan 8.230 nan 0.000 0.434 234 Y N -0.642 119.649 120.300 -0.015 0.000 2.153 234 Y HA -0.142 4.563 4.550 0.258 0.000 0.289 234 Y C 2.159 177.981 175.900 -0.130 0.000 1.127 234 Y CA 1.977 60.046 58.100 -0.052 0.000 1.131 234 Y CB -0.296 38.134 38.460 -0.049 0.000 0.995 234 Y HN 0.184 nan 8.280 nan 0.000 0.505 235 L N -0.261 120.730 121.223 -0.387 0.000 2.109 235 L HA -0.130 4.366 4.340 0.260 0.000 0.207 235 L C 1.586 178.274 176.870 -0.304 0.000 1.086 235 L CA 1.347 55.895 54.840 -0.487 0.000 0.760 235 L CB -0.358 41.523 42.059 -0.296 0.000 0.910 235 L HN 0.193 nan 8.230 nan 0.000 0.437 236 D N -1.014 119.282 120.400 -0.174 0.000 2.355 236 D HA -0.048 4.748 4.640 0.260 0.000 0.206 236 D C 1.922 178.168 176.300 -0.090 0.000 1.010 236 D CA 0.652 54.589 54.000 -0.105 0.000 0.875 236 D CB 0.425 41.194 40.800 -0.052 0.000 0.966 236 D HN 0.337 nan 8.370 nan 0.000 0.512 237 E N 0.014 120.158 120.200 -0.094 0.000 2.288 237 E HA 0.166 4.671 4.350 0.260 0.000 0.200 237 E C 2.309 178.876 176.600 -0.055 0.000 0.880 237 E CA 0.025 56.395 56.400 -0.051 0.000 0.971 237 E CB 0.555 30.247 29.700 -0.012 0.000 0.954 237 E HN 0.209 nan 8.360 nan 0.000 0.489 238 I N 1.236 121.754 120.570 -0.086 0.000 2.296 238 I HA -0.158 4.168 4.170 0.260 0.000 0.242 238 I C 2.511 178.548 176.117 -0.133 0.000 1.087 238 I CA 0.360 61.636 61.300 -0.041 0.000 1.393 238 I CB -0.086 37.984 38.000 0.116 0.000 1.093 238 I HN 0.020 nan 8.210 nan 0.000 0.421 239 L N 2.339 123.312 121.223 -0.417 0.000 2.013 239 L HA -0.115 4.381 4.340 0.260 0.000 0.212 239 L C -0.604 176.197 176.870 -0.115 0.000 1.073 239 L CA 2.477 57.099 54.840 -0.362 0.000 0.753 239 L CB -1.811 39.859 42.059 -0.649 0.000 0.890 239 L HN 0.048 nan 8.230 nan 0.000 0.432 240 P HA -0.145 nan 4.420 nan 0.000 0.216 240 P C 1.543 178.850 177.300 0.011 0.000 1.153 240 P CA 2.154 65.236 63.100 -0.031 0.000 0.858 240 P CB -0.226 31.453 31.700 -0.034 0.000 0.789 241 T N -0.508 114.054 114.554 0.013 0.000 2.857 241 T HA -0.083 4.423 4.350 0.260 0.000 0.266 241 T C 1.664 176.410 174.700 0.076 0.000 1.048 241 T CA 0.724 62.852 62.100 0.048 0.000 1.139 241 T CB -0.845 68.051 68.868 0.047 0.000 0.874 241 T HN 0.020 nan 8.240 nan 0.000 0.455 242 L N 1.453 122.713 121.223 0.062 0.000 2.046 242 L HA -0.053 4.442 4.340 0.260 0.000 0.208 242 L C 2.500 179.341 176.870 -0.048 0.000 1.077 242 L CA 1.826 56.697 54.840 0.053 0.000 0.747 242 L CB -0.802 41.307 42.059 0.083 0.000 0.896 242 L HN 0.083 nan 8.230 nan 0.000 0.432 243 Q N -0.506 119.299 119.800 0.009 0.000 2.061 243 Q HA -0.231 4.265 4.340 0.260 0.000 0.204 243 Q C 2.521 178.557 176.000 0.061 0.000 0.984 243 Q CA 2.393 58.231 55.803 0.058 0.000 0.846 243 Q CB -0.773 28.044 28.738 0.132 0.000 0.902 243 Q HN 0.593 nan 8.270 nan 0.000 0.421 244 S N -1.078 114.675 115.700 0.087 0.000 2.370 244 S HA -0.125 4.501 4.470 0.260 0.000 0.226 244 S C 1.805 176.517 174.600 0.188 0.000 1.033 244 S CA 1.426 59.702 58.200 0.128 0.000 1.011 244 S CB -0.870 62.399 63.200 0.115 0.000 0.852 244 S HN 0.671 nan 8.310 nan 0.000 0.457 245 G N 1.293 110.213 108.800 0.199 0.000 2.402 245 G HA2 -0.150 3.965 3.960 0.260 0.000 0.216 245 G HA3 -0.150 3.965 3.960 0.260 0.000 0.216 245 G C 1.449 176.468 174.900 0.198 0.000 1.162 245 G CA 0.918 46.213 45.100 0.326 0.000 0.777 245 G HN 0.404 nan 8.290 nan 0.000 0.539 246 M N 1.131 120.730 119.600 -0.001 0.000 2.159 246 M HA -0.015 4.621 4.480 0.260 0.000 0.263 246 M C 1.985 178.272 176.300 -0.021 0.000 1.063 246 M CA 0.976 56.196 55.300 -0.133 0.000 1.110 246 M CB -0.966 31.372 32.600 -0.436 0.000 1.374 246 M HN 0.112 nan 8.290 nan 0.000 0.411 247 D N -0.150 120.286 120.400 0.060 0.000 2.117 247 D HA -0.150 4.646 4.640 0.260 0.000 0.197 247 D C 1.787 178.131 176.300 0.073 0.000 0.987 247 D CA 0.935 54.983 54.000 0.079 0.000 0.829 247 D CB -0.500 40.367 40.800 0.112 0.000 0.961 247 D HN 0.305 nan 8.370 nan 0.000 0.460 248 F N 1.499 121.443 119.950 -0.008 0.000 2.046 248 F HA -0.173 4.507 4.527 0.255 0.000 0.297 248 F C 2.126 177.856 175.800 -0.118 0.000 1.123 248 F CA 1.365 59.355 58.000 -0.017 0.000 1.199 248 F CB -0.441 38.577 39.000 0.031 0.000 0.972 248 F HN -0.118 nan 8.300 nan 0.000 0.474 249 L N 0.067 121.153 121.223 -0.228 0.000 2.083 249 L HA -0.219 4.277 4.340 0.260 0.000 0.209 249 L C 2.746 179.372 176.870 -0.407 0.000 1.083 249 L CA 1.655 56.208 54.840 -0.479 0.000 0.752 249 L CB -0.775 40.976 42.059 -0.513 0.000 0.899 249 L HN 0.176 nan 8.230 nan 0.000 0.433 250 R N 0.181 120.533 120.500 -0.246 0.000 2.081 250 R HA -0.157 4.339 4.340 0.260 0.000 0.235 250 R C 1.164 177.354 176.300 -0.184 0.000 1.131 250 R CA 1.805 57.801 56.100 -0.174 0.000 0.960 250 R CB 0.032 30.293 30.300 -0.065 0.000 0.856 250 R HN 0.352 nan 8.270 nan 0.000 0.436 251 D N -0.794 119.488 120.400 -0.198 0.000 2.379 251 D HA 0.052 4.848 4.640 0.260 0.000 0.208 251 D C 0.042 176.191 176.300 -0.253 0.000 1.065 251 D CA 0.332 54.230 54.000 -0.171 0.000 0.848 251 D CB 0.389 41.134 40.800 -0.091 0.000 0.949 251 D HN 0.253 nan 8.370 nan 0.000 0.509 252 N N 0.203 118.643 118.700 -0.434 0.000 2.377 252 N HA 0.090 4.986 4.740 0.260 0.000 0.259 252 N C 1.439 176.651 175.510 -0.497 0.000 1.332 252 N CA -0.062 52.676 53.050 -0.520 0.000 0.877 252 N CB 1.584 39.529 38.487 -0.902 0.000 1.299 252 N HN 0.012 nan 8.380 nan 0.000 0.501 253 G N 2.955 111.510 108.800 -0.407 0.000 2.586 253 G HA2 -0.221 3.895 3.960 0.260 0.000 0.218 253 G HA3 -0.221 3.895 3.960 0.260 0.000 0.218 253 G C -0.770 173.947 174.900 -0.305 0.000 1.216 253 G CA 1.075 45.933 45.100 -0.404 0.000 0.786 253 G HN 0.239 nan 8.290 nan 0.000 0.583 254 P HA -0.083 nan 4.420 nan 0.000 0.216 254 P C 2.083 179.324 177.300 -0.098 0.000 1.150 254 P CA 2.005 65.034 63.100 -0.119 0.000 0.843 254 P CB -0.184 31.466 31.700 -0.083 0.000 0.787 255 A N -0.788 121.965 122.820 -0.112 0.000 2.067 255 A HA -0.097 4.379 4.320 0.260 0.000 0.219 255 A C 1.920 179.516 177.584 0.020 0.000 1.158 255 A CA 2.042 54.055 52.037 -0.041 0.000 0.661 255 A CB -1.202 17.777 19.000 -0.035 0.000 0.801 255 A HN 0.252 nan 8.150 nan 0.000 0.452 256 V N -5.872 114.037 119.914 -0.007 0.000 3.502 256 V HA 0.607 4.883 4.120 0.260 0.000 0.288 256 V C 1.103 177.283 176.094 0.143 0.000 1.461 256 V CA 0.641 63.024 62.300 0.137 0.000 1.029 256 V CB -0.367 31.635 31.823 0.298 0.000 0.843 256 V HN 1.413 nan 8.190 nan 0.000 0.438 257 G N -0.176 108.593 108.800 -0.052 0.000 2.138 257 G HA2 -0.227 3.889 3.960 0.260 0.000 0.193 257 G HA3 -0.227 3.889 3.960 0.260 0.000 0.193 257 G C 0.032 174.673 174.900 -0.432 0.000 0.998 257 G CA -0.043 44.994 45.100 -0.105 0.000 0.668 257 G HN 0.952 nan 8.290 nan 0.000 0.516 258 C N 1.622 120.482 119.300 -0.735 0.000 2.223 258 C HA 0.691 5.307 4.460 0.260 0.000 0.324 258 C C 1.825 176.448 174.990 -0.613 0.000 1.196 258 C CA -0.865 57.434 59.018 -1.197 0.000 1.628 258 C CB -1.172 25.610 27.740 -1.597 0.000 2.229 258 C HN 0.350 nan 8.230 nan 0.000 0.486 259 Y N 3.105 123.137 120.300 -0.446 0.000 2.242 259 Y HA 0.085 4.785 4.550 0.250 0.000 0.291 259 Y C 1.806 177.514 175.900 -0.319 0.000 1.137 259 Y CA 1.561 59.481 58.100 -0.300 0.000 1.181 259 Y CB -0.174 38.153 38.460 -0.222 0.000 0.989 259 Y HN 0.698 nan 8.280 nan 0.000 0.527 260 S N -0.372 115.225 115.700 -0.172 0.000 2.605 260 S HA 0.387 5.013 4.470 0.260 0.000 0.279 260 S C -1.641 172.853 174.600 -0.177 0.000 1.166 260 S CA -0.898 57.199 58.200 -0.171 0.000 0.975 260 S CB 0.636 63.736 63.200 -0.168 0.000 1.111 260 S HN 0.234 nan 8.310 nan 0.000 0.465 261 N N 2.665 121.249 118.700 -0.193 0.000 2.342 261 N HA 0.606 5.502 4.740 0.260 0.000 0.293 261 N C -1.157 174.302 175.510 -0.086 0.000 1.026 261 N CA -0.521 52.431 53.050 -0.164 0.000 0.857 261 N CB 1.158 39.499 38.487 -0.244 0.000 1.256 261 N HN 0.638 nan 8.380 nan 0.000 0.484 262 R N 2.321 122.786 120.500 -0.058 0.000 2.575 262 R HA 0.423 4.919 4.340 0.260 0.000 0.293 262 R C -1.506 174.807 176.300 0.022 0.000 0.983 262 R CA -0.760 55.258 56.100 -0.137 0.000 0.887 262 R CB 1.621 31.742 30.300 -0.298 0.000 1.184 262 R HN 0.393 nan 8.270 nan 0.000 0.445 263 F N 4.539 124.385 119.950 -0.173 0.000 2.366 263 F HA 0.359 5.028 4.527 0.237 0.000 0.366 263 F C -0.510 175.252 175.800 -0.063 0.000 1.096 263 F CA -1.272 56.697 58.000 -0.052 0.000 1.060 263 F CB 1.106 40.124 39.000 0.029 0.000 1.282 263 F HN 0.251 nan 8.300 nan 0.000 0.450 264 V N 3.957 123.782 119.914 -0.149 0.000 2.815 264 V HA 0.705 4.981 4.120 0.260 0.000 0.314 264 V C -0.819 175.163 176.094 -0.186 0.000 1.064 264 V CA -1.022 61.174 62.300 -0.174 0.000 0.952 264 V CB 1.972 33.675 31.823 -0.200 0.000 1.020 264 V HN 0.759 nan 8.190 nan 0.000 0.439 265 R N 2.086 122.598 120.500 0.020 0.000 2.562 265 R HA 0.487 4.983 4.340 0.260 0.000 0.298 265 R C -0.365 176.086 176.300 0.251 0.000 0.961 265 R CA -0.564 55.614 56.100 0.129 0.000 0.881 265 R CB 1.349 31.726 30.300 0.130 0.000 1.159 265 R HN 0.973 nan 8.270 nan 0.000 0.450 266 N N 3.040 121.872 118.700 0.220 0.000 2.492 266 N HA 0.157 5.053 4.740 0.260 0.000 0.260 266 N C -0.335 175.314 175.510 0.231 0.000 1.215 266 N CA 0.258 53.441 53.050 0.222 0.000 0.923 266 N CB 0.636 39.240 38.487 0.195 0.000 1.092 266 N HN 0.390 nan 8.380 nan 0.000 0.448 267 I N -2.341 118.330 120.570 0.170 0.000 2.957 267 I HA 0.583 4.909 4.170 0.260 0.000 0.310 267 I C -0.452 175.695 176.117 0.049 0.000 1.063 267 I CA -1.266 60.078 61.300 0.074 0.000 1.033 267 I CB 1.897 39.892 38.000 -0.009 0.000 1.230 267 I HN 0.386 nan 8.210 nan 0.000 0.447 268 D N 2.395 122.798 120.400 0.005 0.000 2.451 268 D HA 0.136 4.932 4.640 0.260 0.000 0.259 268 D C 0.787 177.089 176.300 0.004 0.000 1.201 268 D CA -0.483 53.521 54.000 0.006 0.000 1.028 268 D CB 1.087 41.882 40.800 -0.009 0.000 1.095 268 D HN 0.620 nan 8.370 nan 0.000 0.539 269 I N -0.161 120.414 120.570 0.009 0.000 2.423 269 I HA -0.206 4.120 4.170 0.260 0.000 0.254 269 I C 0.925 177.032 176.117 -0.016 0.000 1.151 269 I CA 1.415 62.718 61.300 0.005 0.000 1.421 269 I CB -0.304 37.700 38.000 0.007 0.000 1.079 269 I HN 0.294 nan 8.210 nan 0.000 0.431 270 D N -0.097 120.286 120.400 -0.029 0.000 2.339 270 D HA 0.168 4.963 4.640 0.260 0.000 0.217 270 D C 1.673 177.928 176.300 -0.076 0.000 1.050 270 D CA 0.913 54.886 54.000 -0.045 0.000 0.856 270 D CB 0.212 40.988 40.800 -0.041 0.000 0.922 270 D HN 0.425 nan 8.370 nan 0.000 0.518 271 G N 1.445 110.190 108.800 -0.091 0.000 2.141 271 G HA2 -0.242 3.874 3.960 0.260 0.000 0.242 271 G HA3 -0.242 3.874 3.960 0.260 0.000 0.242 271 G C 0.100 174.813 174.900 -0.311 0.000 0.982 271 G CA -0.458 44.540 45.100 -0.171 0.000 0.662 271 G HN 0.192 nan 8.290 nan 0.000 0.527 272 N N 0.137 118.709 118.700 -0.214 0.000 2.530 272 N HA 0.440 5.336 4.740 0.260 0.000 0.273 272 N C 0.177 175.570 175.510 -0.195 0.000 1.173 272 N CA 0.006 52.926 53.050 -0.216 0.000 0.967 272 N CB 0.345 38.784 38.487 -0.079 0.000 1.109 272 N HN 0.047 nan 8.380 nan 0.000 0.453 273 F N 1.403 121.356 119.950 0.005 0.000 2.484 273 F HA 0.194 4.874 4.527 0.254 0.000 0.360 273 F C 1.005 176.808 175.800 0.004 0.000 1.101 273 F CA -0.139 57.875 58.000 0.024 0.000 1.251 273 F CB 0.262 39.293 39.000 0.052 0.000 1.132 273 F HN 0.109 nan 8.300 nan 0.000 0.570 274 L N 2.498 123.835 121.223 0.191 0.000 2.332 274 L HA 0.399 4.895 4.340 0.260 0.000 0.269 274 L C 0.138 176.927 176.870 -0.135 0.000 1.016 274 L CA -0.929 53.921 54.840 0.017 0.000 0.809 274 L CB 1.031 43.083 42.059 -0.012 0.000 1.280 274 L HN 0.372 nan 8.230 nan 0.000 0.447 275 D N 2.249 122.398 120.400 -0.419 0.000 3.038 275 D HA 0.379 5.174 4.640 0.260 0.000 0.243 275 D C -0.755 174.628 176.300 -1.528 0.000 1.245 275 D CA 0.271 53.544 54.000 -1.211 0.000 0.871 275 D CB -0.083 39.960 40.800 -1.262 0.000 1.089 275 D HN 0.061 nan 8.370 nan 0.000 0.464 276 L N -0.110 120.696 121.223 -0.694 0.000 2.388 276 L HA 0.520 5.016 4.340 0.260 0.000 0.264 276 L C 0.252 177.241 176.870 0.198 0.000 0.998 276 L CA -0.721 54.002 54.840 -0.196 0.000 0.817 276 L CB 2.151 44.233 42.059 0.037 0.000 1.338 276 L HN -0.105 nan 8.230 nan 0.000 0.414 277 S N 0.054 116.049 115.700 0.492 0.000 2.638 277 S HA 0.938 5.563 4.470 0.260 0.000 0.274 277 S C -1.372 173.557 174.600 0.548 0.000 1.157 277 S CA -0.735 57.706 58.200 0.401 0.000 0.826 277 S CB 2.085 65.485 63.200 0.333 0.000 1.139 277 S HN 0.697 nan 8.310 nan 0.000 0.474 278 Y N -1.078 119.436 120.300 0.355 0.000 2.689 278 Y HA 0.594 5.261 4.550 0.196 0.000 0.333 278 Y C -1.053 175.115 175.900 0.447 0.000 1.208 278 Y CA -1.161 57.171 58.100 0.387 0.000 1.055 278 Y CB 0.712 39.369 38.460 0.328 0.000 1.304 278 Y HN 0.859 nan 8.280 nan 0.000 0.455 279 N N 1.232 120.283 118.700 0.585 0.000 2.456 279 N HA 0.482 5.377 4.740 0.260 0.000 0.288 279 N C -1.464 174.290 175.510 0.407 0.000 1.059 279 N CA -0.460 52.836 53.050 0.410 0.000 0.946 279 N CB 0.872 39.508 38.487 0.249 0.000 1.150 279 N HN 0.719 nan 8.380 nan 0.000 0.479 280 I N 2.393 123.124 120.570 0.267 0.000 2.405 280 I HA 0.335 4.661 4.170 0.260 0.000 0.280 280 I C 0.377 176.530 176.117 0.061 0.000 1.027 280 I CA -0.727 60.680 61.300 0.178 0.000 1.161 280 I CB 1.642 39.728 38.000 0.145 0.000 1.300 280 I HN 0.491 nan 8.210 nan 0.000 0.463 281 G N 4.174 112.997 108.800 0.038 0.000 2.544 281 G HA2 0.571 4.687 3.960 0.260 0.000 0.313 281 G HA3 0.571 4.687 3.960 0.260 0.000 0.313 281 G C -1.218 173.662 174.900 -0.032 0.000 1.316 281 G CA -0.437 44.672 45.100 0.016 0.000 0.944 281 G HN 0.531 nan 8.290 nan 0.000 0.489 282 H N 0.696 119.707 119.070 -0.099 0.000 2.489 282 H HA 0.518 5.295 4.556 0.369 0.000 0.322 282 H C -1.044 174.125 175.328 -0.266 0.000 1.091 282 H CA 0.016 56.065 56.048 0.001 0.000 1.291 282 H CB 1.222 30.997 29.762 0.021 0.000 1.436 282 H HN 0.574 nan 8.280 nan 0.000 0.480 283 W N 0.842 122.135 121.300 -0.012 0.000 2.736 283 W HA 0.500 5.284 4.660 0.207 0.000 0.335 283 W C 0.748 177.069 176.519 -0.330 0.000 1.059 283 W CA -0.802 56.413 57.345 -0.216 0.000 1.226 283 W CB 1.481 30.855 29.460 -0.144 0.000 1.416 283 W HN 0.750 nan 8.180 nan 0.000 0.505 284 A N 1.735 124.283 122.820 -0.454 0.000 2.070 284 A HA 0.100 4.576 4.320 0.260 0.000 0.220 284 A C 0.763 178.425 177.584 0.130 0.000 1.159 284 A CA 1.792 53.615 52.037 -0.356 0.000 0.656 284 A CB -0.438 18.313 19.000 -0.414 0.000 0.800 284 A HN 0.609 nan 8.150 nan 0.000 0.453 285 S N -3.530 112.239 115.700 0.115 0.000 2.587 285 S HA 0.440 5.065 4.470 0.260 0.000 0.269 285 S C 0.055 174.678 174.600 0.038 0.000 1.154 285 S CA -0.117 58.143 58.200 0.100 0.000 0.824 285 S CB 0.478 63.717 63.200 0.064 0.000 1.118 285 S HN 0.450 nan 8.310 nan 0.000 0.462 286 L N 1.470 122.666 121.223 -0.044 0.000 2.156 286 L HA 0.082 4.577 4.340 0.260 0.000 0.208 286 L C 2.064 178.845 176.870 -0.148 0.000 1.095 286 L CA 2.457 57.212 54.840 -0.142 0.000 0.770 286 L CB -0.762 41.159 42.059 -0.230 0.000 0.914 286 L HN 0.898 nan 8.230 nan 0.000 0.439 287 D N -1.683 118.665 120.400 -0.086 0.000 2.224 287 D HA -0.229 4.567 4.640 0.260 0.000 0.205 287 D C 1.802 178.056 176.300 -0.077 0.000 0.965 287 D CA 0.822 54.778 54.000 -0.073 0.000 0.852 287 D CB -0.252 40.521 40.800 -0.044 0.000 0.947 287 D HN 0.509 nan 8.370 nan 0.000 0.494 288 Q N -0.117 119.655 119.800 -0.046 0.000 2.046 288 Q HA -0.067 4.429 4.340 0.260 0.000 0.200 288 Q C 2.311 178.193 176.000 -0.197 0.000 0.975 288 Q CA 0.632 56.442 55.803 0.012 0.000 0.836 288 Q CB -0.132 28.711 28.738 0.174 0.000 0.896 288 Q HN 0.176 nan 8.270 nan 0.000 0.428 289 L N 1.422 122.306 121.223 -0.566 0.000 2.042 289 L HA -0.224 4.272 4.340 0.260 0.000 0.210 289 L C 1.781 178.342 176.870 -0.515 0.000 1.076 289 L CA 1.880 56.025 54.840 -1.158 0.000 0.749 289 L CB -0.354 40.979 42.059 -1.210 0.000 0.893 289 L HN 0.180 nan 8.230 nan 0.000 0.432 290 E N -0.932 119.095 120.200 -0.288 0.000 2.058 290 E HA -0.221 4.285 4.350 0.260 0.000 0.194 290 E C 2.210 178.717 176.600 -0.155 0.000 0.997 290 E CA 1.096 57.406 56.400 -0.152 0.000 0.801 290 E CB -0.109 29.542 29.700 -0.082 0.000 0.746 290 E HN 0.398 nan 8.360 nan 0.000 0.450 291 R N 0.023 120.449 120.500 -0.122 0.000 2.081 291 R HA -0.161 4.335 4.340 0.260 0.000 0.235 291 R C 1.902 178.151 176.300 -0.086 0.000 1.131 291 R CA 1.102 57.142 56.100 -0.098 0.000 0.960 291 R CB -0.884 29.401 30.300 -0.026 0.000 0.856 291 R HN 0.375 nan 8.270 nan 0.000 0.436 292 W N 2.087 123.273 121.300 -0.190 0.000 2.378 292 W HA -0.216 4.606 4.660 0.270 0.000 0.313 292 W C 2.481 178.890 176.519 -0.184 0.000 1.197 292 W CA 2.362 59.646 57.345 -0.101 0.000 1.304 292 W CB -0.457 29.000 29.460 -0.004 0.000 1.148 292 W HN 0.187 nan 8.180 nan 0.000 0.494 293 S N 0.227 115.778 115.700 -0.248 0.000 2.419 293 S HA -0.289 4.337 4.470 0.260 0.000 0.233 293 S C 1.600 175.813 174.600 -0.645 0.000 1.016 293 S CA 1.577 59.441 58.200 -0.560 0.000 0.974 293 S CB -0.891 62.083 63.200 -0.376 0.000 0.786 293 S HN 0.690 nan 8.310 nan 0.000 0.492 294 E N 1.049 120.765 120.200 -0.807 0.000 2.452 294 E HA 0.075 4.581 4.350 0.260 0.000 0.197 294 E C 1.618 177.639 176.600 -0.964 0.000 1.022 294 E CA 0.759 56.286 56.400 -1.455 0.000 0.890 294 E CB -0.007 28.934 29.700 -1.265 0.000 0.918 294 E HN 0.681 nan 8.360 nan 0.000 0.496 295 S N -0.720 114.601 115.700 -0.632 0.000 2.619 295 S HA 0.030 4.656 4.470 0.260 0.000 0.238 295 S C 0.712 175.054 174.600 -0.429 0.000 1.068 295 S CA -0.545 57.383 58.200 -0.453 0.000 0.926 295 S CB -0.396 62.626 63.200 -0.298 0.000 0.864 295 S HN 0.313 nan 8.310 nan 0.000 0.493 296 H N 3.331 122.008 119.070 -0.656 0.000 2.722 296 H HA 0.274 4.989 4.556 0.265 0.000 0.328 296 H C -2.005 173.014 175.328 -0.516 0.000 1.067 296 H CA -1.131 54.514 56.048 -0.673 0.000 1.447 296 H CB 1.630 30.698 29.762 -1.157 0.000 1.469 296 H HN 0.098 nan 8.280 nan 0.000 0.544 297 P HA -0.163 nan 4.420 nan 0.000 0.218 297 P C 1.468 178.659 177.300 -0.182 0.000 1.148 297 P CA 1.976 64.852 63.100 -0.374 0.000 0.822 297 P CB 0.151 31.613 31.700 -0.396 0.000 0.784 298 T N -3.327 111.202 114.554 -0.042 0.000 2.668 298 T HA -0.243 4.263 4.350 0.260 0.000 0.262 298 T C 1.899 176.639 174.700 0.067 0.000 1.045 298 T CA 1.226 63.384 62.100 0.097 0.000 1.152 298 T CB -1.605 67.430 68.868 0.278 0.000 0.864 298 T HN 0.172 nan 8.240 nan 0.000 0.419 299 H N 1.563 120.559 119.070 -0.123 0.000 2.352 299 H HA 0.023 4.736 4.556 0.262 0.000 0.299 299 H C 2.285 177.626 175.328 0.021 0.000 1.097 299 H CA 1.534 57.524 56.048 -0.098 0.000 1.311 299 H CB -0.314 29.199 29.762 -0.415 0.000 1.377 299 H HN 0.335 nan 8.280 nan 0.000 0.504 300 L N 0.173 121.339 121.223 -0.094 0.000 2.083 300 L HA -0.187 4.309 4.340 0.260 0.000 0.209 300 L C 3.012 179.925 176.870 0.072 0.000 1.083 300 L CA 1.235 56.050 54.840 -0.043 0.000 0.752 300 L CB -0.343 41.625 42.059 -0.151 0.000 0.899 300 L HN 0.197 nan 8.230 nan 0.000 0.433 301 R N 0.785 121.300 120.500 0.024 0.000 2.073 301 R HA -0.164 4.332 4.340 0.260 0.000 0.234 301 R C 2.372 178.726 176.300 0.090 0.000 1.134 301 R CA 1.709 57.841 56.100 0.053 0.000 0.952 301 R CB -0.247 30.068 30.300 0.025 0.000 0.850 301 R HN 0.476 nan 8.270 nan 0.000 0.433 302 I N -2.010 118.606 120.570 0.076 0.000 2.315 302 I HA -0.144 4.181 4.170 0.260 0.000 0.248 302 I C 2.059 178.268 176.117 0.153 0.000 1.117 302 I CA 1.176 62.541 61.300 0.109 0.000 1.404 302 I CB -0.684 37.386 38.000 0.116 0.000 1.071 302 I HN 0.085 nan 8.210 nan 0.000 0.419 303 F N 2.792 122.691 119.950 -0.085 0.000 2.065 303 F HA -0.259 4.421 4.527 0.255 0.000 0.298 303 F C 2.444 178.347 175.800 0.171 0.000 1.112 303 F CA 2.671 60.673 58.000 0.003 0.000 1.212 303 F CB -0.666 38.307 39.000 -0.045 0.000 0.975 303 F HN -0.018 nan 8.300 nan 0.000 0.476 304 T N -0.424 114.249 114.554 0.198 0.000 2.777 304 T HA -0.163 4.343 4.350 0.260 0.000 0.266 304 T C 1.856 176.627 174.700 0.117 0.000 1.040 304 T CA 2.011 64.165 62.100 0.090 0.000 1.141 304 T CB -0.521 68.431 68.868 0.139 0.000 0.868 304 T HN 0.356 nan 8.240 nan 0.000 0.444 305 T N 1.647 116.277 114.554 0.127 0.000 2.684 305 T HA -0.087 4.418 4.350 0.260 0.000 0.267 305 T C 1.520 176.288 174.700 0.113 0.000 1.036 305 T CA 1.189 63.355 62.100 0.109 0.000 1.148 305 T CB -0.535 68.398 68.868 0.109 0.000 0.863 305 T HN 0.374 nan 8.240 nan 0.000 0.436 306 F N 1.007 120.966 119.950 0.015 0.000 2.069 306 F HA -0.110 4.578 4.527 0.268 0.000 0.298 306 F C 1.828 177.559 175.800 -0.114 0.000 1.113 306 F CA 1.211 59.177 58.000 -0.057 0.000 1.214 306 F CB -0.500 38.456 39.000 -0.074 0.000 0.978 306 F HN 0.062 nan 8.300 nan 0.000 0.474 307 F N 0.693 120.599 119.950 -0.072 0.000 2.120 307 F HA -0.232 4.449 4.527 0.256 0.000 0.300 307 F C 2.767 178.493 175.800 -0.124 0.000 1.095 307 F CA 2.021 59.972 58.000 -0.080 0.000 1.249 307 F CB -0.850 38.119 39.000 -0.051 0.000 0.995 307 F HN -0.084 nan 8.300 nan 0.000 0.480 308 R N 0.311 120.862 120.500 0.085 0.000 2.092 308 R HA -0.101 4.395 4.340 0.260 0.000 0.231 308 R C 1.810 178.061 176.300 -0.081 0.000 1.119 308 R CA 1.870 57.980 56.100 0.016 0.000 0.970 308 R CB -0.205 30.116 30.300 0.035 0.000 0.864 308 R HN 0.340 nan 8.270 nan 0.000 0.440 309 V N -3.902 115.909 119.914 -0.172 0.000 3.528 309 V HA 0.371 4.646 4.120 0.260 0.000 0.294 309 V C 1.776 177.657 176.094 -0.355 0.000 1.404 309 V CA 0.647 62.827 62.300 -0.201 0.000 1.065 309 V CB 0.412 32.160 31.823 -0.125 0.000 0.904 309 V HN 0.180 nan 8.190 nan 0.000 0.435 310 A N 1.653 124.099 122.820 -0.624 0.000 1.883 310 A HA -0.049 4.427 4.320 0.260 0.000 0.217 310 A C 2.478 179.809 177.584 -0.422 0.000 1.186 310 A CA 2.614 54.131 52.037 -0.867 0.000 0.624 310 A CB -1.071 17.098 19.000 -1.384 0.000 0.822 310 A HN 1.119 nan 8.150 nan 0.000 0.444 311 A N -0.961 121.695 122.820 -0.273 0.000 1.978 311 A HA 0.106 4.582 4.320 0.260 0.000 0.220 311 A C 2.193 179.723 177.584 -0.091 0.000 1.170 311 A CA 1.898 53.857 52.037 -0.130 0.000 0.636 311 A CB -1.011 17.940 19.000 -0.080 0.000 0.810 311 A HN 0.855 nan 8.150 nan 0.000 0.448 312 G N -1.220 107.515 108.800 -0.108 0.000 3.042 312 G HA2 0.358 4.474 3.960 0.260 0.000 0.212 312 G HA3 0.358 4.474 3.960 0.260 0.000 0.212 312 G C 0.458 175.324 174.900 -0.056 0.000 1.166 312 G CA -0.400 44.660 45.100 -0.065 0.000 0.767 312 G HN 0.377 nan 8.290 nan 0.000 0.546 313 L N 2.065 123.237 121.223 -0.085 0.000 2.462 313 L HA 0.184 4.680 4.340 0.260 0.000 0.272 313 L C 1.647 178.513 176.870 -0.006 0.000 1.166 313 L CA -0.050 54.763 54.840 -0.044 0.000 0.880 313 L CB 1.466 43.486 42.059 -0.065 0.000 1.142 313 L HN 0.285 nan 8.230 nan 0.000 0.473 314 S N 1.830 117.534 115.700 0.007 0.000 2.691 314 S HA 0.118 4.743 4.470 0.260 0.000 0.241 314 S C 1.254 175.854 174.600 0.001 0.000 1.077 314 S CA -0.366 57.838 58.200 0.007 0.000 0.900 314 S CB 0.373 63.574 63.200 0.002 0.000 0.805 314 S HN 0.554 nan 8.310 nan 0.000 0.529 315 K N 0.645 121.048 120.400 0.006 0.000 2.391 315 K HA 0.425 4.901 4.320 0.260 0.000 0.197 315 K C 0.091 176.685 176.600 -0.010 0.000 1.087 315 K CA -0.215 56.063 56.287 -0.015 0.000 1.012 315 K CB -0.386 32.110 32.500 -0.007 0.000 0.925 315 K HN 0.410 nan 8.250 nan 0.000 0.547 316 L N 2.814 124.060 121.223 0.038 0.000 2.462 316 L HA 0.078 4.574 4.340 0.260 0.000 0.272 316 L C -0.584 176.320 176.870 0.057 0.000 1.166 316 L CA 0.431 55.310 54.840 0.066 0.000 0.880 316 L CB 0.164 42.284 42.059 0.102 0.000 1.142 316 L HN -0.013 nan 8.230 nan 0.000 0.473 317 R N 6.077 126.587 120.500 0.016 0.000 2.360 317 R HA 0.638 5.134 4.340 0.260 0.000 0.318 317 R C -1.271 175.214 176.300 0.309 0.000 0.950 317 R CA -0.467 55.613 56.100 -0.033 0.000 0.837 317 R CB 1.107 31.030 30.300 -0.628 0.000 1.165 317 R HN 0.617 nan 8.270 nan 0.000 0.458 318 L N 4.274 125.845 121.223 0.580 0.000 2.362 318 L HA 0.672 5.167 4.340 0.260 0.000 0.271 318 L C -0.955 176.292 176.870 0.629 0.000 1.002 318 L CA -1.161 53.987 54.840 0.515 0.000 0.818 318 L CB 1.391 43.643 42.059 0.322 0.000 1.298 318 L HN 0.623 nan 8.230 nan 0.000 0.420 319 Y N 0.062 120.517 120.300 0.258 0.000 2.702 319 Y HA 0.602 5.301 4.550 0.249 0.000 0.336 319 Y C -1.265 174.643 175.900 0.014 0.000 1.203 319 Y CA -1.196 56.925 58.100 0.035 0.000 1.072 319 Y CB 1.078 39.676 38.460 0.229 0.000 1.327 319 Y HN 0.670 nan 8.280 nan 0.000 0.456 320 H N -0.096 118.889 119.070 -0.142 0.000 2.977 320 H HA 0.773 5.487 4.556 0.264 0.000 0.350 320 H C -1.801 173.493 175.328 -0.056 0.000 1.238 320 H CA -0.920 55.047 56.048 -0.135 0.000 1.124 320 H CB 3.092 32.802 29.762 -0.087 0.000 1.866 320 H HN 0.910 nan 8.280 nan 0.000 0.550 321 E N 1.392 121.745 120.200 0.255 0.000 2.292 321 E HA 0.527 5.032 4.350 0.260 0.000 0.272 321 E C -1.748 174.899 176.600 0.078 0.000 0.881 321 E CA -1.014 55.489 56.400 0.172 0.000 0.754 321 E CB 2.958 32.766 29.700 0.180 0.000 1.201 321 E HN 0.386 nan 8.360 nan 0.000 0.425 322 V N 1.593 121.524 119.914 0.030 0.000 2.789 322 V HA 0.633 4.909 4.120 0.260 0.000 0.311 322 V C -0.538 175.673 176.094 0.195 0.000 1.073 322 V CA -0.704 61.632 62.300 0.060 0.000 0.921 322 V CB 1.952 33.771 31.823 -0.007 0.000 1.009 322 V HN 0.835 nan 8.190 nan 0.000 0.426 323 S N 1.431 117.279 115.700 0.247 0.000 2.588 323 S HA 0.885 5.511 4.470 0.260 0.000 0.275 323 S C -0.717 173.743 174.600 -0.233 0.000 1.130 323 S CA -0.762 57.538 58.200 0.166 0.000 0.855 323 S CB 2.270 65.563 63.200 0.154 0.000 1.116 323 S HN 1.115 nan 8.310 nan 0.000 0.472 324 V N -0.452 119.222 119.914 -0.399 0.000 2.962 324 V HA 0.940 5.216 4.120 0.260 0.000 0.313 324 V C -1.696 173.958 176.094 -0.733 0.000 1.099 324 V CA -1.029 60.882 62.300 -0.649 0.000 0.971 324 V CB 1.224 32.883 31.823 -0.273 0.000 1.028 324 V HN 0.801 nan 8.190 nan 0.000 0.430 325 F N -0.450 119.600 119.950 0.167 0.000 2.601 325 F HA 0.668 5.320 4.527 0.209 0.000 0.309 325 F C -0.230 175.643 175.800 0.122 0.000 1.089 325 F CA -0.969 57.120 58.000 0.148 0.000 0.940 325 F CB 0.937 40.021 39.000 0.140 0.000 1.273 325 F HN 0.443 nan 8.300 nan 0.000 0.450 326 D N 0.797 121.370 120.400 0.287 0.000 2.400 326 D HA 0.272 5.068 4.640 0.260 0.000 0.238 326 D C 1.141 177.561 176.300 0.199 0.000 1.157 326 D CA 0.433 54.553 54.000 0.200 0.000 0.889 326 D CB 1.111 42.000 40.800 0.149 0.000 1.199 326 D HN 0.710 nan 8.370 nan 0.000 0.436 327 A N 1.944 124.863 122.820 0.166 0.000 1.903 327 A HA -0.212 4.264 4.320 0.260 0.000 0.219 327 A C 1.994 179.630 177.584 0.087 0.000 1.191 327 A CA 2.463 54.586 52.037 0.143 0.000 0.638 327 A CB -0.818 18.266 19.000 0.140 0.000 0.823 327 A HN 0.604 nan 8.150 nan 0.000 0.451 328 A N -1.034 121.829 122.820 0.072 0.000 2.121 328 A HA -0.036 4.440 4.320 0.260 0.000 0.218 328 A C 1.140 178.727 177.584 0.004 0.000 1.154 328 A CA 1.435 53.492 52.037 0.033 0.000 0.679 328 A CB -0.263 18.758 19.000 0.034 0.000 0.795 328 A HN 0.409 nan 8.150 nan 0.000 0.458 329 D N 0.077 120.494 120.400 0.029 0.000 2.395 329 D HA 0.158 4.954 4.640 0.260 0.000 0.226 329 D C -0.160 176.058 176.300 -0.136 0.000 1.146 329 D CA 0.342 54.339 54.000 -0.005 0.000 0.830 329 D CB 0.233 41.093 40.800 0.100 0.000 0.958 329 D HN 0.584 nan 8.370 nan 0.000 0.501 330 Q N 0.591 120.279 119.800 -0.187 0.000 2.347 330 Q HA 0.615 5.111 4.340 0.260 0.000 0.271 330 Q C -0.931 174.781 176.000 -0.480 0.000 1.064 330 Q CA -0.655 54.888 55.803 -0.433 0.000 0.800 330 Q CB 3.301 31.827 28.738 -0.354 0.000 1.304 330 Q HN 0.059 nan 8.270 nan 0.000 0.438 331 L N 2.182 122.993 121.223 -0.687 0.000 2.439 331 L HA 0.548 5.044 4.340 0.260 0.000 0.270 331 L C -2.041 174.467 176.870 -0.603 0.000 0.972 331 L CA -0.655 53.893 54.840 -0.487 0.000 0.836 331 L CB 1.221 43.119 42.059 -0.268 0.000 1.255 331 L HN 0.646 nan 8.230 nan 0.000 0.404 332 Y N 3.278 123.543 120.300 -0.058 0.000 2.426 332 Y HA 0.481 5.175 4.550 0.241 0.000 0.325 332 Y C -0.404 175.398 175.900 -0.163 0.000 0.989 332 Y CA -0.771 57.254 58.100 -0.126 0.000 1.284 332 Y CB 1.453 39.913 38.460 -0.001 0.000 1.104 332 Y HN 0.471 nan 8.280 nan 0.000 0.481 333 E N 3.155 123.261 120.200 -0.157 0.000 2.187 333 E HA 0.446 4.952 4.350 0.260 0.000 0.268 333 E C -1.570 174.941 176.600 -0.149 0.000 0.896 333 E CA -1.022 55.380 56.400 0.004 0.000 0.766 333 E CB 2.199 32.048 29.700 0.249 0.000 1.142 333 E HN 0.505 nan 8.360 nan 0.000 0.408 334 Y N 1.555 122.037 120.300 0.303 0.000 2.361 334 Y HA 0.437 5.138 4.550 0.252 0.000 0.337 334 Y C -0.094 175.919 175.900 0.188 0.000 0.965 334 Y CA -0.791 57.471 58.100 0.270 0.000 1.091 334 Y CB 1.374 39.899 38.460 0.108 0.000 1.182 334 Y HN 0.334 nan 8.280 nan 0.000 0.450 335 I N 3.722 124.474 120.570 0.304 0.000 2.382 335 I HA 0.281 4.607 4.170 0.260 0.000 0.286 335 I C -0.402 175.809 176.117 0.158 0.000 1.002 335 I CA -0.857 60.527 61.300 0.141 0.000 1.135 335 I CB 1.183 39.164 38.000 -0.031 0.000 1.288 335 I HN 0.691 nan 8.210 nan 0.000 0.448 336 N N 2.754 121.514 118.700 0.100 0.000 2.708 336 N HA -0.161 4.735 4.740 0.260 0.000 0.249 336 N C -0.538 175.007 175.510 0.058 0.000 1.097 336 N CA 0.582 53.674 53.050 0.071 0.000 0.710 336 N CB -1.322 37.207 38.487 0.069 0.000 1.032 336 N HN 0.538 nan 8.380 nan 0.000 0.551 337 C N 0.498 119.826 119.300 0.047 0.000 2.382 337 C HA 0.378 4.994 4.460 0.260 0.000 0.363 337 C C 1.198 176.062 174.990 -0.210 0.000 1.213 337 C CA -0.911 58.060 59.018 -0.078 0.000 2.363 337 C CB 0.321 28.038 27.740 -0.039 0.000 2.397 337 C HN 0.554 nan 8.230 nan 0.000 0.573 338 H N 0.292 119.157 119.070 -0.342 0.000 2.790 338 H HA 0.202 4.914 4.556 0.260 0.000 0.358 338 H C -2.302 172.851 175.328 -0.292 0.000 1.103 338 H CA -1.486 54.344 56.048 -0.363 0.000 1.426 338 H CB -0.374 29.017 29.762 -0.619 0.000 1.424 338 H HN 0.311 nan 8.280 nan 0.000 0.599 339 P HA -0.103 nan 4.420 nan 0.000 0.222 339 P C 1.247 178.442 177.300 -0.175 0.000 1.142 339 P CA 2.044 65.058 63.100 -0.142 0.000 0.788 339 P CB 0.042 31.697 31.700 -0.074 0.000 0.767 340 G N -1.844 106.938 108.800 -0.030 0.000 3.141 340 G HA2 -0.020 4.096 3.960 0.260 0.000 0.218 340 G HA3 -0.020 4.096 3.960 0.260 0.000 0.218 340 G C 0.205 174.930 174.900 -0.292 0.000 1.170 340 G CA 0.051 45.107 45.100 -0.072 0.000 0.769 340 G HN 0.167 nan 8.290 nan 0.000 0.546 341 T N 1.665 115.822 114.554 -0.661 0.000 2.752 341 T HA 0.449 4.955 4.350 0.260 0.000 0.295 341 T C 1.466 175.739 174.700 -0.713 0.000 0.923 341 T CA 0.545 62.190 62.100 -0.759 0.000 1.112 341 T CB 0.823 69.169 68.868 -0.871 0.000 0.884 341 T HN 0.643 nan 8.240 nan 0.000 0.525 342 G N 4.082 112.580 108.800 -0.503 0.000 2.665 342 G HA2 -0.357 3.758 3.960 0.260 0.000 0.326 342 G HA3 -0.357 3.758 3.960 0.260 0.000 0.326 342 G C 0.940 175.543 174.900 -0.495 0.000 1.231 342 G CA 0.632 45.462 45.100 -0.450 0.000 0.992 342 G HN 0.585 nan 8.290 nan 0.000 0.549 343 M N 1.402 120.692 119.600 -0.518 0.000 2.659 343 M HA 0.377 5.013 4.480 0.260 0.000 0.243 343 M C 2.343 178.336 176.300 -0.513 0.000 1.111 343 M CA 0.577 55.552 55.300 -0.543 0.000 1.070 343 M CB -0.562 31.666 32.600 -0.621 0.000 1.525 343 M HN 0.418 nan 8.290 nan 0.000 0.517 344 L N -1.445 119.367 121.223 -0.684 0.000 2.109 344 L HA -0.133 4.363 4.340 0.260 0.000 0.207 344 L C 2.547 179.202 176.870 -0.358 0.000 1.086 344 L CA 0.888 55.402 54.840 -0.543 0.000 0.760 344 L CB -0.530 41.126 42.059 -0.673 0.000 0.910 344 L HN 0.267 nan 8.230 nan 0.000 0.437 345 R N 0.365 120.661 120.500 -0.340 0.000 2.083 345 R HA -0.171 4.325 4.340 0.260 0.000 0.237 345 R C 0.892 177.080 176.300 -0.186 0.000 1.137 345 R CA 1.904 57.867 56.100 -0.228 0.000 0.951 345 R CB 0.033 30.214 30.300 -0.198 0.000 0.851 345 R HN 0.331 nan 8.270 nan 0.000 0.434 346 D N -0.502 119.769 120.400 -0.215 0.000 2.398 346 D HA 0.140 4.936 4.640 0.260 0.000 0.210 346 D C -0.477 175.701 176.300 -0.204 0.000 1.094 346 D CA 0.104 54.004 54.000 -0.167 0.000 0.839 346 D CB 0.809 41.561 40.800 -0.079 0.000 0.963 346 D HN 0.221 nan 8.370 nan 0.000 0.506 347 A N 1.379 124.058 122.820 -0.236 0.000 2.451 347 A HA 0.344 4.820 4.320 0.260 0.000 0.266 347 A C 0.755 178.272 177.584 -0.112 0.000 1.119 347 A CA -0.516 51.407 52.037 -0.189 0.000 0.786 347 A CB 0.190 19.082 19.000 -0.180 0.000 1.061 347 A HN 0.106 nan 8.150 nan 0.000 0.503 348 V N 2.590 122.458 119.914 -0.076 0.000 2.529 348 V HA 0.286 4.562 4.120 0.260 0.000 0.292 348 V C 0.596 176.668 176.094 -0.037 0.000 1.028 348 V CA -0.008 62.265 62.300 -0.045 0.000 1.074 348 V CB -0.250 31.558 31.823 -0.024 0.000 0.958 348 V HN 0.771 nan 8.190 nan 0.000 0.481 349 T N 6.949 121.481 114.554 -0.036 0.000 2.926 349 T HA 0.408 4.914 4.350 0.260 0.000 0.307 349 T C 0.591 175.283 174.700 -0.014 0.000 1.059 349 T CA 0.014 62.098 62.100 -0.027 0.000 1.122 349 T CB 0.209 69.060 68.868 -0.029 0.000 0.972 349 T HN 0.650 nan 8.240 nan 0.000 0.545 350 I N 0.000 120.566 120.570 -0.007 0.000 2.984 350 I HA 0.000 4.326 4.170 0.260 0.000 0.288 350 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 350 I CB 0.000 38.003 38.000 0.005 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494