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 2qe5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASXXXLSGW DATA SEQUENCE FVAGYSGGDI YH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.555 174.600 -0.075 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 2 M N 3.072 122.628 119.600 -0.073 0.000 2.200 2 M HA 0.297 4.777 4.480 0.000 0.000 0.355 2 M C 1.838 178.013 176.300 -0.208 0.000 1.283 2 M CA -0.078 55.163 55.300 -0.098 0.000 1.124 2 M CB 0.771 33.354 32.600 -0.029 0.000 1.625 2 M HN 1.032 nan 8.290 nan 0.000 0.463 3 S N 2.860 118.357 115.700 -0.339 0.000 2.400 3 S HA -0.095 4.376 4.470 0.000 0.000 0.232 3 S C 0.176 174.353 174.600 -0.705 0.000 1.025 3 S CA 0.996 58.880 58.200 -0.526 0.000 0.993 3 S CB -0.204 62.612 63.200 -0.640 0.000 0.808 3 S HN 0.660 nan 8.310 nan 0.000 0.478 4 Y N -0.599 119.580 120.300 -0.202 0.000 2.597 4 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 4 Y C -0.403 175.289 175.900 -0.347 0.000 1.097 4 Y CA -1.056 56.826 58.100 -0.364 0.000 1.037 4 Y CB 2.232 40.384 38.460 -0.514 0.000 1.305 4 Y HN -0.183 nan 8.280 nan 0.000 0.463 5 T N 1.559 115.910 114.554 -0.337 0.000 3.031 5 T HA 0.300 4.650 4.350 0.000 0.000 0.305 5 T C -1.509 173.016 174.700 -0.291 0.000 0.985 5 T CA -0.782 61.213 62.100 -0.175 0.000 1.008 5 T CB 0.247 69.092 68.868 -0.038 0.000 1.005 5 T HN 0.417 nan 8.240 nan 0.000 0.444 6 W N 1.775 123.140 121.300 0.107 0.000 2.516 6 W HA 0.456 5.116 4.660 0.000 0.000 0.343 6 W C 1.657 178.210 176.519 0.055 0.000 1.094 6 W CA -0.773 56.617 57.345 0.075 0.000 1.250 6 W CB 0.751 30.239 29.460 0.047 0.000 1.308 6 W HN 0.727 nan 8.180 nan 0.000 0.588 7 T N -2.253 112.476 114.554 0.291 0.000 2.837 7 T HA 0.376 4.726 4.350 0.000 0.000 0.242 7 T C 1.315 176.108 174.700 0.155 0.000 1.044 7 T CA 1.389 63.591 62.100 0.171 0.000 1.202 7 T CB -0.522 68.421 68.868 0.126 0.000 0.905 7 T HN 0.813 nan 8.240 nan 0.000 0.413 8 G N 0.568 109.455 108.800 0.145 0.000 4.111 8 G HA2 0.391 4.351 3.960 0.000 0.000 0.216 8 G HA3 0.391 4.351 3.960 0.000 0.000 0.216 8 G C 0.337 175.273 174.900 0.060 0.000 0.822 8 G CA 0.085 45.236 45.100 0.085 0.000 0.845 8 G HN 0.840 nan 8.290 nan 0.000 0.533 9 A N 1.090 123.959 122.820 0.082 0.000 2.520 9 A HA 0.591 4.911 4.320 0.000 0.000 0.235 9 A C 0.612 178.225 177.584 0.048 0.000 1.065 9 A CA 0.386 52.460 52.037 0.062 0.000 0.764 9 A CB 0.143 19.188 19.000 0.075 0.000 1.002 9 A HN 0.483 nan 8.150 nan 0.000 0.502 10 L N 1.520 122.755 121.223 0.021 0.000 2.416 10 L HA 0.326 4.666 4.340 0.000 0.000 0.262 10 L C 0.058 176.933 176.870 0.009 0.000 1.093 10 L CA -0.811 54.024 54.840 -0.007 0.000 0.801 10 L CB 0.694 42.745 42.059 -0.014 0.000 1.191 10 L HN 0.510 nan 8.230 nan 0.000 0.459 11 I N 1.446 122.006 120.570 -0.016 0.000 2.322 11 I HA 0.116 4.286 4.170 0.000 0.000 0.292 11 I C 0.492 176.617 176.117 0.014 0.000 1.060 11 I CA 0.077 61.383 61.300 0.011 0.000 1.309 11 I CB 0.647 38.641 38.000 -0.010 0.000 1.415 11 I HN 0.602 nan 8.210 nan 0.000 0.492 12 T N 5.778 120.349 114.554 0.027 0.000 2.902 12 T HA 0.619 4.969 4.350 0.000 0.000 0.283 12 T C -2.468 172.255 174.700 0.038 0.000 1.009 12 T CA -1.874 60.242 62.100 0.027 0.000 1.051 12 T CB 2.026 70.908 68.868 0.024 0.000 0.999 12 T HN 0.338 nan 8.240 nan 0.000 0.474 13 P HA 0.271 nan 4.420 nan 0.000 0.279 13 P C 0.662 177.990 177.300 0.046 0.000 1.252 13 P CA -0.737 62.392 63.100 0.048 0.000 0.811 13 P CB 0.974 32.702 31.700 0.046 0.000 1.035 14 C N -0.696 118.635 119.300 0.052 0.000 3.228 14 C HA 0.746 5.206 4.460 0.000 0.000 0.290 14 C C 0.793 175.808 174.990 0.041 0.000 1.301 14 C CA -0.114 58.931 59.018 0.045 0.000 1.703 14 C CB -0.769 27.002 27.740 0.053 0.000 2.141 14 C HN 0.632 nan 8.230 nan 0.000 0.656 15 A N 0.796 123.644 122.820 0.046 0.000 2.479 15 A HA 0.847 5.167 4.320 0.000 0.000 0.296 15 A C 0.034 177.649 177.584 0.051 0.000 1.121 15 A CA 0.186 52.251 52.037 0.046 0.000 0.743 15 A CB 0.378 19.407 19.000 0.048 0.000 1.323 15 A HN 1.275 nan 8.150 nan 0.000 0.415 16 A N 0.333 123.184 122.820 0.053 0.000 2.520 16 A HA 0.458 4.778 4.320 0.000 0.000 0.235 16 A C 0.027 177.656 177.584 0.075 0.000 1.065 16 A CA 0.430 52.502 52.037 0.059 0.000 0.764 16 A CB -0.190 18.845 19.000 0.058 0.000 1.002 16 A HN 0.686 nan 8.150 nan 0.000 0.502 17 E N 1.419 121.668 120.200 0.082 0.000 2.182 17 E HA 0.223 4.573 4.350 0.000 0.000 0.258 17 E C -0.842 175.840 176.600 0.136 0.000 0.879 17 E CA -0.363 56.099 56.400 0.102 0.000 0.754 17 E CB 1.404 31.154 29.700 0.084 0.000 1.162 17 E HN 0.738 nan 8.360 nan 0.000 0.419 18 E N 0.989 121.305 120.200 0.195 0.000 2.331 18 E HA 0.122 4.472 4.350 0.000 0.000 0.272 18 E C 0.277 177.080 176.600 0.339 0.000 1.036 18 E CA 0.058 56.617 56.400 0.265 0.000 0.864 18 E CB 1.098 30.999 29.700 0.336 0.000 1.035 18 E HN 0.544 nan 8.360 nan 0.000 0.408 19 S N 2.007 117.907 115.700 0.335 0.000 2.649 19 S HA 0.191 4.661 4.470 0.000 0.000 0.246 19 S C 0.282 175.150 174.600 0.446 0.000 1.057 19 S CA -0.408 57.998 58.200 0.343 0.000 1.051 19 S CB 0.620 63.950 63.200 0.218 0.000 1.018 19 S HN 0.229 nan 8.310 nan 0.000 0.569 20 K N 1.555 122.190 120.400 0.392 0.000 2.259 20 K HA 0.411 4.732 4.320 0.000 0.000 0.249 20 K C -1.105 175.573 176.600 0.130 0.000 0.942 20 K CA -1.012 55.458 56.287 0.304 0.000 0.816 20 K CB 1.557 34.161 32.500 0.173 0.000 1.155 20 K HN 0.056 nan 8.250 nan 0.000 0.428 21 L N 4.534 125.827 121.223 0.117 0.000 2.660 21 L HA 0.034 4.374 4.340 0.000 0.000 0.272 21 L C -2.084 174.639 176.870 -0.244 0.000 1.194 21 L CA -1.103 53.624 54.840 -0.189 0.000 0.945 21 L CB -0.255 41.861 42.059 0.094 0.000 1.212 21 L HN 0.422 nan 8.230 nan 0.000 0.490 22 P HA 0.114 nan 4.420 nan 0.000 0.232 22 P C 0.628 177.809 177.300 -0.197 0.000 1.738 22 P CA -0.243 62.688 63.100 -0.282 0.000 0.948 22 P CB -0.346 31.148 31.700 -0.343 0.000 1.943 23 I N 0.986 121.470 120.570 -0.143 0.000 3.384 23 I HA -0.292 3.878 4.170 0.000 0.000 0.361 23 I C 0.432 176.466 176.117 -0.139 0.000 1.146 23 I CA 1.298 62.496 61.300 -0.171 0.000 1.572 23 I CB 0.233 38.087 38.000 -0.244 0.000 1.239 23 I HN 0.234 nan 8.210 nan 0.000 0.473 24 N N 3.851 122.474 118.700 -0.127 0.000 2.697 24 N HA 0.617 5.357 4.740 0.000 0.000 0.272 24 N C 0.257 175.724 175.510 -0.071 0.000 1.381 24 N CA 0.083 53.083 53.050 -0.084 0.000 0.797 24 N CB 1.736 40.186 38.487 -0.062 0.000 1.523 24 N HN 0.530 nan 8.380 nan 0.000 0.518 25 A N 0.138 122.929 122.820 -0.048 0.000 1.873 25 A HA 0.023 4.343 4.320 0.000 0.000 0.215 25 A C 1.717 179.285 177.584 -0.028 0.000 1.186 25 A CA 1.283 53.296 52.037 -0.040 0.000 0.616 25 A CB -0.885 18.097 19.000 -0.031 0.000 0.823 25 A HN 0.576 nan 8.150 nan 0.000 0.442 26 L N 0.192 121.406 121.223 -0.014 0.000 2.131 26 L HA -0.096 4.244 4.340 0.000 0.000 0.206 26 L C 2.953 179.858 176.870 0.057 0.000 1.087 26 L CA 1.246 56.097 54.840 0.019 0.000 0.767 26 L CB -0.528 41.531 42.059 0.000 0.000 0.917 26 L HN 0.575 nan 8.230 nan 0.000 0.441 27 S N 0.274 115.981 115.700 0.012 0.000 2.370 27 S HA -0.244 4.226 4.470 0.000 0.000 0.226 27 S C 1.866 176.447 174.600 -0.033 0.000 1.033 27 S CA 1.757 59.953 58.200 -0.007 0.000 1.011 27 S CB -0.590 62.586 63.200 -0.041 0.000 0.852 27 S HN 0.393 nan 8.310 nan 0.000 0.457 28 N N 1.310 119.980 118.700 -0.051 0.000 2.364 28 N HA -0.006 4.734 4.740 0.000 0.000 0.183 28 N C 1.769 177.260 175.510 -0.032 0.000 1.022 28 N CA 1.099 54.117 53.050 -0.054 0.000 0.883 28 N CB -0.688 37.752 38.487 -0.078 0.000 0.965 28 N HN 0.537 nan 8.380 nan 0.000 0.438 29 S N -0.710 114.979 115.700 -0.018 0.000 2.382 29 S HA -0.071 4.399 4.470 0.000 0.000 0.228 29 S C 1.637 176.233 174.600 -0.007 0.000 1.027 29 S CA 0.896 59.088 58.200 -0.014 0.000 0.991 29 S CB -0.187 63.041 63.200 0.047 0.000 0.823 29 S HN 0.370 nan 8.310 nan 0.000 0.469 30 L N 0.203 121.400 121.223 -0.044 0.000 2.130 30 L HA 0.534 4.875 4.340 0.000 0.000 0.200 30 L C 0.313 177.205 176.870 0.037 0.000 1.075 30 L CA 1.177 56.001 54.840 -0.027 0.000 0.768 30 L CB -0.135 41.657 42.059 -0.444 0.000 0.933 30 L HN 0.403 nan 8.230 nan 0.000 0.451 31 L N -0.338 120.880 121.223 -0.009 0.000 2.362 31 L HA 0.391 4.731 4.340 0.000 0.000 0.275 31 L C 0.847 177.732 176.870 0.025 0.000 0.998 31 L CA -0.349 54.494 54.840 0.006 0.000 0.820 31 L CB 1.516 43.591 42.059 0.027 0.000 1.270 31 L HN 0.167 nan 8.230 nan 0.000 0.415 32 R N 1.863 122.364 120.500 0.001 0.000 2.206 32 R HA 0.152 4.493 4.340 0.000 0.000 0.198 32 R C 0.050 176.538 176.300 0.313 0.000 0.986 32 R CA 0.187 56.347 56.100 0.100 0.000 1.029 32 R CB 0.148 30.485 30.300 0.061 0.000 0.966 32 R HN 0.722 nan 8.270 nan 0.000 0.487 33 H N 1.852 121.009 119.070 0.146 0.000 2.640 33 H HA 0.055 4.611 4.556 0.000 0.000 0.220 33 H C 0.540 175.944 175.328 0.127 0.000 1.852 33 H CA -0.372 55.745 56.048 0.116 0.000 1.275 33 H CB 0.242 30.044 29.762 0.066 0.000 1.675 33 H HN 0.385 nan 8.280 nan 0.000 0.523 34 H N 0.051 119.215 119.070 0.157 0.000 2.541 34 H HA -0.113 4.443 4.556 0.000 0.000 0.289 34 H C 0.415 175.826 175.328 0.139 0.000 1.054 34 H CA 0.699 56.820 56.048 0.122 0.000 1.250 34 H CB -0.295 29.510 29.762 0.072 0.000 1.369 34 H HN 0.519 nan 8.280 nan 0.000 0.578 35 N N 0.069 118.656 118.700 -0.189 0.000 2.449 35 N HA 0.093 4.834 4.740 0.000 0.000 0.191 35 N C 1.066 176.610 175.510 0.056 0.000 1.161 35 N CA 0.021 53.007 53.050 -0.108 0.000 0.863 35 N CB 0.165 38.536 38.487 -0.193 0.000 0.980 35 N HN 0.344 nan 8.380 nan 0.000 0.458 36 M N -0.219 119.460 119.600 0.132 0.000 2.421 36 M HA 0.139 4.619 4.480 0.000 0.000 0.258 36 M C -0.184 176.272 176.300 0.260 0.000 1.122 36 M CA 0.287 55.698 55.300 0.184 0.000 1.078 36 M CB 0.970 33.678 32.600 0.180 0.000 1.380 36 M HN -0.159 nan 8.290 nan 0.000 0.499 37 V N 1.952 122.017 119.914 0.252 0.000 2.407 37 V HA 0.268 4.388 4.120 0.000 0.000 0.278 37 V C -0.743 175.567 176.094 0.360 0.000 1.037 37 V CA -0.623 61.830 62.300 0.254 0.000 0.900 37 V CB 0.008 31.993 31.823 0.270 0.000 0.983 37 V HN 0.315 nan 8.190 nan 0.000 0.459 38 Y N 2.757 123.192 120.300 0.225 0.000 2.609 38 Y HA 0.940 5.490 4.550 0.000 0.000 0.342 38 Y C -0.355 175.571 175.900 0.044 0.000 1.058 38 Y CA -1.481 56.744 58.100 0.208 0.000 1.055 38 Y CB 1.776 40.328 38.460 0.154 0.000 1.292 38 Y HN 0.662 nan 8.280 nan 0.000 0.476 39 A N 1.379 124.248 122.820 0.082 0.000 2.365 39 A HA 0.667 4.987 4.320 0.000 0.000 0.318 39 A C -0.226 177.430 177.584 0.119 0.000 1.091 39 A CA -0.455 51.439 52.037 -0.239 0.000 0.763 39 A CB 0.587 19.203 19.000 -0.640 0.000 1.248 39 A HN 1.040 nan 8.150 nan 0.000 0.442 40 T N 0.225 114.843 114.554 0.106 0.000 2.918 40 T HA 0.590 4.940 4.350 0.000 0.000 0.302 40 T C 0.403 175.160 174.700 0.095 0.000 1.045 40 T CA 0.431 62.646 62.100 0.190 0.000 1.114 40 T CB 0.731 69.733 68.868 0.224 0.000 0.965 40 T HN 1.452 nan 8.240 nan 0.000 0.540 41 T N -1.457 113.154 114.554 0.096 0.000 2.754 41 T HA 0.454 4.804 4.350 0.000 0.000 0.296 41 T C 1.268 175.999 174.700 0.052 0.000 1.205 41 T CA -0.460 61.682 62.100 0.069 0.000 1.009 41 T CB 1.005 69.919 68.868 0.077 0.000 1.368 41 T HN 0.390 nan 8.240 nan 0.000 0.509 42 S N 0.212 115.937 115.700 0.042 0.000 2.374 42 S HA -0.157 4.313 4.470 0.000 0.000 0.227 42 S C 2.021 176.626 174.600 0.009 0.000 1.037 42 S CA 1.323 59.537 58.200 0.024 0.000 1.024 42 S CB -0.590 62.624 63.200 0.024 0.000 0.861 42 S HN 0.685 nan 8.310 nan 0.000 0.456 43 R N 1.743 122.253 120.500 0.017 0.000 2.198 43 R HA -0.129 4.211 4.340 0.000 0.000 0.258 43 R C 2.378 178.672 176.300 -0.010 0.000 1.173 43 R CA 1.743 57.846 56.100 0.005 0.000 0.991 43 R CB -0.588 29.722 30.300 0.017 0.000 0.879 43 R HN 0.648 nan 8.270 nan 0.000 0.460 44 S N -1.939 113.758 115.700 -0.004 0.000 2.524 44 S HA 0.293 4.763 4.470 0.000 0.000 0.215 44 S C 1.882 176.460 174.600 -0.037 0.000 0.986 44 S CA 0.105 58.294 58.200 -0.017 0.000 0.911 44 S CB 0.624 63.826 63.200 0.004 0.000 0.805 44 S HN 0.288 nan 8.310 nan 0.000 0.501 45 A N 2.419 125.212 122.820 -0.045 0.000 1.927 45 A HA 0.045 4.365 4.320 0.000 0.000 0.220 45 A C 2.352 179.842 177.584 -0.156 0.000 1.185 45 A CA 1.906 53.891 52.037 -0.086 0.000 0.639 45 A CB -1.884 17.062 19.000 -0.091 0.000 0.820 45 A HN 0.674 nan 8.150 nan 0.000 0.451 46 G N -0.284 108.422 108.800 -0.157 0.000 2.505 46 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 46 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 46 G C 1.353 176.154 174.900 -0.165 0.000 1.145 46 G CA 1.460 46.443 45.100 -0.196 0.000 0.761 46 G HN 0.405 nan 8.290 nan 0.000 0.571 47 L N 0.287 121.448 121.223 -0.104 0.000 2.046 47 L HA 0.059 4.399 4.340 0.000 0.000 0.208 47 L C 2.724 179.556 176.870 -0.063 0.000 1.077 47 L CA 1.682 56.479 54.840 -0.072 0.000 0.747 47 L CB -0.853 41.176 42.059 -0.050 0.000 0.896 47 L HN 0.181 nan 8.230 nan 0.000 0.432 48 R N 0.074 120.535 120.500 -0.065 0.000 2.081 48 R HA -0.144 4.196 4.340 0.000 0.000 0.235 48 R C 2.200 178.466 176.300 -0.057 0.000 1.131 48 R CA 1.461 57.541 56.100 -0.034 0.000 0.960 48 R CB -0.395 29.893 30.300 -0.021 0.000 0.856 48 R HN 0.503 nan 8.270 nan 0.000 0.436 49 Q N -0.032 119.653 119.800 -0.192 0.000 2.124 49 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 49 Q C 1.734 177.666 176.000 -0.114 0.000 0.977 49 Q CA 1.380 56.987 55.803 -0.328 0.000 0.850 49 Q CB -0.070 28.146 28.738 -0.871 0.000 0.901 49 Q HN 0.185 nan 8.270 nan 0.000 0.429 50 K N 1.260 121.604 120.400 -0.094 0.000 2.057 50 K HA -0.076 4.244 4.320 0.000 0.000 0.206 50 K C 1.851 178.509 176.600 0.097 0.000 1.050 50 K CA 1.081 57.372 56.287 0.007 0.000 0.935 50 K CB -0.113 32.373 32.500 -0.023 0.000 0.715 50 K HN 0.174 nan 8.250 nan 0.000 0.439 51 K N 0.534 120.981 120.400 0.079 0.000 2.097 51 K HA -0.038 4.282 4.320 0.000 0.000 0.205 51 K C 2.017 178.762 176.600 0.242 0.000 1.050 51 K CA 0.622 56.975 56.287 0.111 0.000 0.938 51 K CB -0.016 32.527 32.500 0.071 0.000 0.718 51 K HN -0.132 nan 8.250 nan 0.000 0.442 52 V N 1.219 121.307 119.914 0.290 0.000 3.235 52 V HA -0.047 4.074 4.120 0.000 0.000 0.259 52 V C 0.193 176.639 176.094 0.588 0.000 1.133 52 V CA 0.949 63.519 62.300 0.451 0.000 1.128 52 V CB 0.263 32.275 31.823 0.315 0.000 0.757 52 V HN 0.225 nan 8.190 nan 0.000 0.469 53 T N 3.390 118.267 114.554 0.538 0.000 2.743 53 T HA 0.568 4.918 4.350 0.000 0.000 0.293 53 T C -0.694 174.320 174.700 0.522 0.000 0.945 53 T CA -0.025 62.374 62.100 0.498 0.000 1.030 53 T CB 0.191 69.375 68.868 0.528 0.000 0.912 53 T HN 0.399 nan 8.240 nan 0.000 0.483 54 F N 0.105 120.167 119.950 0.186 0.000 2.842 54 F HA 0.567 5.094 4.527 0.000 0.000 0.319 54 F C -1.497 174.347 175.800 0.074 0.000 1.159 54 F CA -1.596 56.471 58.000 0.113 0.000 0.902 54 F CB 0.737 39.791 39.000 0.091 0.000 1.311 54 F HN 0.288 nan 8.300 nan 0.000 0.453 55 D N 0.901 121.428 120.400 0.213 0.000 2.210 55 D HA 0.542 5.182 4.640 0.000 0.000 0.249 55 D C -0.879 175.506 176.300 0.141 0.000 1.062 55 D CA -0.072 53.981 54.000 0.088 0.000 0.891 55 D CB 1.140 41.996 40.800 0.093 0.000 1.186 55 D HN 0.613 nan 8.370 nan 0.000 0.432 56 R N 1.933 122.450 120.500 0.028 0.000 2.664 56 R HA 0.699 5.039 4.340 0.000 0.000 0.286 56 R C -0.837 175.482 176.300 0.031 0.000 0.967 56 R CA -0.631 55.501 56.100 0.054 0.000 0.933 56 R CB 1.382 31.669 30.300 -0.021 0.000 1.146 56 R HN 0.398 nan 8.270 nan 0.000 0.468 57 L N 1.856 123.103 121.223 0.039 0.000 2.438 57 L HA 0.473 4.813 4.340 0.000 0.000 0.270 57 L C -0.792 176.079 176.870 0.001 0.000 0.972 57 L CA -0.550 54.298 54.840 0.013 0.000 0.831 57 L CB 2.166 44.235 42.059 0.016 0.000 1.273 57 L HN 0.446 nan 8.230 nan 0.000 0.405 58 Q N 2.283 122.072 119.800 -0.018 0.000 2.356 58 Q HA 0.658 4.998 4.340 0.000 0.000 0.270 58 Q C -1.478 174.498 176.000 -0.040 0.000 1.058 58 Q CA -0.662 55.125 55.803 -0.027 0.000 0.802 58 Q CB 3.590 32.297 28.738 -0.053 0.000 1.303 58 Q HN 0.353 nan 8.270 nan 0.000 0.444 59 V N 4.449 124.345 119.914 -0.030 0.000 2.419 59 V HA 0.341 4.461 4.120 0.000 0.000 0.287 59 V C -0.309 175.789 176.094 0.007 0.000 1.017 59 V CA -0.599 61.681 62.300 -0.034 0.000 0.844 59 V CB 1.173 32.972 31.823 -0.040 0.000 1.011 59 V HN 0.679 nan 8.190 nan 0.000 0.429 60 L N 3.083 124.259 121.223 -0.078 0.000 2.453 60 L HA 0.570 4.910 4.340 0.000 0.000 0.261 60 L C 0.056 176.958 176.870 0.053 0.000 1.179 60 L CA -0.171 54.584 54.840 -0.141 0.000 0.813 60 L CB 0.706 42.486 42.059 -0.466 0.000 1.110 60 L HN 0.488 nan 8.230 nan 0.000 0.466 61 D N -0.614 119.903 120.400 0.194 0.000 2.592 61 D HA 0.165 4.805 4.640 0.000 0.000 0.259 61 D C 0.206 176.584 176.300 0.131 0.000 1.144 61 D CA -0.441 53.681 54.000 0.204 0.000 1.080 61 D CB 1.465 42.499 40.800 0.390 0.000 1.225 61 D HN 0.403 nan 8.370 nan 0.000 0.619 62 D N -1.100 119.315 120.400 0.026 0.000 2.213 62 D HA -0.077 4.563 4.640 0.000 0.000 0.205 62 D C 1.663 177.958 176.300 -0.009 0.000 0.961 62 D CA 0.823 54.802 54.000 -0.034 0.000 0.853 62 D CB 0.127 40.847 40.800 -0.133 0.000 0.967 62 D HN 0.351 nan 8.370 nan 0.000 0.496 63 H N -0.345 118.791 119.070 0.111 0.000 2.321 63 H HA -0.154 4.402 4.556 0.000 0.000 0.300 63 H C 1.926 177.285 175.328 0.052 0.000 1.087 63 H CA 1.023 57.125 56.048 0.091 0.000 1.319 63 H CB -0.617 29.228 29.762 0.138 0.000 1.379 63 H HN 0.283 nan 8.280 nan 0.000 0.501 64 Y N 1.942 122.269 120.300 0.046 0.000 2.165 64 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 64 Y C 2.590 178.436 175.900 -0.090 0.000 1.155 64 Y CA 1.619 59.624 58.100 -0.157 0.000 1.164 64 Y CB 0.004 38.289 38.460 -0.292 0.000 0.978 64 Y HN -0.003 nan 8.280 nan 0.000 0.513 65 R N -0.063 120.520 120.500 0.138 0.000 2.115 65 R HA -0.120 4.220 4.340 0.000 0.000 0.226 65 R C 1.686 177.977 176.300 -0.015 0.000 1.100 65 R CA 1.227 57.362 56.100 0.059 0.000 0.980 65 R CB -0.234 30.115 30.300 0.082 0.000 0.875 65 R HN 0.396 nan 8.270 nan 0.000 0.445 66 D N 0.302 120.702 120.400 -0.000 0.000 2.084 66 D HA -0.118 4.522 4.640 0.000 0.000 0.194 66 D C 2.010 178.289 176.300 -0.036 0.000 0.990 66 D CA 1.193 55.191 54.000 -0.002 0.000 0.826 66 D CB -0.215 40.607 40.800 0.038 0.000 0.971 66 D HN -0.010 nan 8.370 nan 0.000 0.453 67 V N 1.697 121.565 119.914 -0.077 0.000 2.343 67 V HA -0.176 3.944 4.120 0.000 0.000 0.247 67 V C 2.608 178.621 176.094 -0.135 0.000 1.051 67 V CA 0.924 63.158 62.300 -0.111 0.000 1.036 67 V CB -0.443 31.267 31.823 -0.188 0.000 0.654 67 V HN 0.237 nan 8.190 nan 0.000 0.451 68 L N 0.120 121.203 121.223 -0.232 0.000 2.042 68 L HA -0.247 4.093 4.340 0.000 0.000 0.210 68 L C 2.598 179.408 176.870 -0.100 0.000 1.076 68 L CA 2.204 56.917 54.840 -0.213 0.000 0.749 68 L CB -0.326 41.581 42.059 -0.253 0.000 0.893 68 L HN 0.349 nan 8.230 nan 0.000 0.432 69 K N 0.459 120.818 120.400 -0.068 0.000 2.057 69 K HA -0.184 4.137 4.320 0.000 0.000 0.206 69 K C 1.864 178.449 176.600 -0.025 0.000 1.050 69 K CA 1.551 57.817 56.287 -0.035 0.000 0.935 69 K CB -0.073 32.415 32.500 -0.020 0.000 0.715 69 K HN 0.366 nan 8.250 nan 0.000 0.439 70 E N -0.294 119.893 120.200 -0.020 0.000 2.051 70 E HA -0.169 4.182 4.350 0.000 0.000 0.192 70 E C 2.063 178.663 176.600 0.000 0.000 0.991 70 E CA 1.610 58.009 56.400 -0.001 0.000 0.799 70 E CB -0.128 29.580 29.700 0.014 0.000 0.748 70 E HN 0.288 nan 8.360 nan 0.000 0.449 71 M N 0.630 120.229 119.600 -0.002 0.000 2.080 71 M HA -0.234 4.246 4.480 0.000 0.000 0.260 71 M C 2.164 178.444 176.300 -0.032 0.000 1.068 71 M CA 1.660 56.956 55.300 -0.007 0.000 1.109 71 M CB -0.197 32.397 32.600 -0.010 0.000 1.342 71 M HN -0.053 nan 8.290 nan 0.000 0.405 72 K N 0.098 120.475 120.400 -0.039 0.000 2.097 72 K HA -0.113 4.207 4.320 0.000 0.000 0.206 72 K C 2.088 178.674 176.600 -0.022 0.000 1.049 72 K CA 1.395 57.662 56.287 -0.035 0.000 0.933 72 K CB -0.322 32.157 32.500 -0.034 0.000 0.717 72 K HN 0.328 nan 8.250 nan 0.000 0.442 73 A N 1.927 124.737 122.820 -0.016 0.000 1.883 73 A HA -0.205 4.115 4.320 0.000 0.000 0.217 73 A C 1.991 179.567 177.584 -0.012 0.000 1.186 73 A CA 1.514 53.545 52.037 -0.010 0.000 0.624 73 A CB -0.261 18.736 19.000 -0.005 0.000 0.822 73 A HN 0.053 nan 8.150 nan 0.000 0.444 74 K N -0.300 120.090 120.400 -0.016 0.000 2.057 74 K HA -0.039 4.281 4.320 0.000 0.000 0.207 74 K C 2.229 178.811 176.600 -0.031 0.000 1.049 74 K CA 1.343 57.616 56.287 -0.023 0.000 0.931 74 K CB -0.739 31.743 32.500 -0.030 0.000 0.714 74 K HN 0.454 nan 8.250 nan 0.000 0.440 75 A N 1.275 124.075 122.820 -0.033 0.000 2.019 75 A HA -0.123 4.197 4.320 0.000 0.000 0.219 75 A C 2.034 179.610 177.584 -0.014 0.000 1.164 75 A CA 1.972 53.991 52.037 -0.029 0.000 0.644 75 A CB -0.498 18.484 19.000 -0.030 0.000 0.805 75 A HN 0.403 nan 8.150 nan 0.000 0.449 76 S N -1.869 113.825 115.700 -0.011 0.000 2.607 76 S HA -0.007 4.464 4.470 0.000 0.000 0.224 76 S C 1.295 175.892 174.600 -0.004 0.000 0.969 76 S CA 1.260 59.458 58.200 -0.003 0.000 0.927 76 S CB -0.553 62.646 63.200 -0.003 0.000 0.772 76 S HN 0.364 nan 8.310 nan 0.000 0.533 77 T N 1.426 115.974 114.554 -0.010 0.000 3.065 77 T HA 0.281 4.631 4.350 0.000 0.000 0.252 77 T C 0.290 174.982 174.700 -0.012 0.000 1.099 77 T CA 0.157 62.250 62.100 -0.011 0.000 1.063 77 T CB 0.024 68.882 68.868 -0.017 0.000 0.948 77 T HN 0.266 nan 8.240 nan 0.000 0.506 78 V N 2.088 121.995 119.914 -0.013 0.000 2.481 78 V HA 0.445 4.565 4.120 0.000 0.000 0.286 78 V C -0.087 176.006 176.094 -0.003 0.000 1.042 78 V CA -0.920 61.372 62.300 -0.013 0.000 0.928 78 V CB 1.675 33.485 31.823 -0.023 0.000 0.986 78 V HN 0.071 nan 8.190 nan 0.000 0.462 79 K N 3.086 123.484 120.400 -0.003 0.000 2.358 79 K HA 0.757 5.077 4.320 0.000 0.000 0.260 79 K C -0.650 175.952 176.600 0.004 0.000 0.956 79 K CA -0.374 55.916 56.287 0.005 0.000 0.834 79 K CB 1.445 33.949 32.500 0.006 0.000 1.102 79 K HN 0.865 nan 8.250 nan 0.000 0.431 80 A N 4.220 127.047 122.820 0.011 0.000 2.330 80 A HA 0.567 4.887 4.320 0.000 0.000 0.327 80 A C -0.991 176.609 177.584 0.026 0.000 1.155 80 A CA -0.817 51.226 52.037 0.011 0.000 0.803 80 A CB 0.971 19.974 19.000 0.005 0.000 1.208 80 A HN 0.542 nan 8.150 nan 0.000 0.477 81 K N 1.002 121.420 120.400 0.030 0.000 2.118 81 K HA 0.571 4.891 4.320 0.000 0.000 0.254 81 K C -0.621 176.007 176.600 0.047 0.000 0.961 81 K CA -0.752 55.556 56.287 0.035 0.000 0.876 81 K CB 1.483 34.000 32.500 0.028 0.000 1.077 81 K HN 0.668 nan 8.250 nan 0.000 0.440 82 L N -0.040 121.209 121.223 0.043 0.000 2.334 82 L HA 0.496 4.836 4.340 0.000 0.000 0.277 82 L C -0.252 176.615 176.870 -0.005 0.000 1.075 82 L CA -0.651 54.212 54.840 0.039 0.000 0.804 82 L CB -0.037 42.055 42.059 0.054 0.000 1.174 82 L HN 0.186 nan 8.230 nan 0.000 0.438 83 L N 2.354 123.567 121.223 -0.017 0.000 2.397 83 L HA 0.434 4.774 4.340 0.000 0.000 0.271 83 L C 0.777 177.563 176.870 -0.140 0.000 1.148 83 L CA 0.678 55.486 54.840 -0.054 0.000 0.825 83 L CB 1.146 43.181 42.059 -0.040 0.000 1.117 83 L HN 1.023 nan 8.230 nan 0.000 0.456 84 S N 1.594 117.220 115.700 -0.123 0.000 2.592 84 S HA 0.227 4.697 4.470 0.000 0.000 0.271 84 S C 1.414 175.902 174.600 -0.186 0.000 1.326 84 S CA -0.821 57.288 58.200 -0.152 0.000 1.024 84 S CB 0.991 64.132 63.200 -0.100 0.000 0.921 84 S HN 0.355 nan 8.310 nan 0.000 0.527 85 V N 1.669 121.443 119.914 -0.232 0.000 2.278 85 V HA -0.265 3.855 4.120 0.000 0.000 0.251 85 V C 2.712 178.699 176.094 -0.178 0.000 1.062 85 V CA 2.493 64.640 62.300 -0.254 0.000 1.038 85 V CB -1.341 30.292 31.823 -0.316 0.000 0.646 85 V HN 1.061 nan 8.190 nan 0.000 0.447 86 E N -0.144 119.973 120.200 -0.137 0.000 2.085 86 E HA -0.267 4.083 4.350 0.000 0.000 0.194 86 E C 2.232 178.768 176.600 -0.106 0.000 0.994 86 E CA 1.750 58.087 56.400 -0.106 0.000 0.801 86 E CB -0.047 29.605 29.700 -0.080 0.000 0.743 86 E HN 0.757 nan 8.360 nan 0.000 0.453 87 E N -0.030 120.104 120.200 -0.110 0.000 2.015 87 E HA -0.152 4.198 4.350 0.000 0.000 0.191 87 E C 2.094 178.602 176.600 -0.154 0.000 0.991 87 E CA 0.827 57.159 56.400 -0.113 0.000 0.802 87 E CB -0.181 29.463 29.700 -0.094 0.000 0.759 87 E HN 0.315 nan 8.360 nan 0.000 0.447 88 A N 0.754 123.477 122.820 -0.163 0.000 1.986 88 A HA -0.231 4.089 4.320 0.000 0.000 0.220 88 A C 2.366 179.855 177.584 -0.158 0.000 1.171 88 A CA 1.258 53.188 52.037 -0.178 0.000 0.640 88 A CB -0.943 17.970 19.000 -0.146 0.000 0.811 88 A HN 0.372 nan 8.150 nan 0.000 0.451 89 C N -0.908 118.310 119.300 -0.138 0.000 2.453 89 C HA -0.049 4.411 4.460 0.000 0.000 0.277 89 C C 2.725 177.643 174.990 -0.119 0.000 1.262 89 C CA 1.322 60.270 59.018 -0.116 0.000 1.718 89 C CB -0.968 26.707 27.740 -0.109 0.000 2.031 89 C HN 0.661 nan 8.230 nan 0.000 0.480 90 K N 0.677 121.007 120.400 -0.117 0.000 2.103 90 K HA -0.115 4.205 4.320 0.000 0.000 0.207 90 K C 1.670 178.203 176.600 -0.112 0.000 1.048 90 K CA 1.202 57.428 56.287 -0.101 0.000 0.930 90 K CB -0.301 32.153 32.500 -0.077 0.000 0.716 90 K HN 0.474 nan 8.250 nan 0.000 0.444 91 L N 1.130 122.252 121.223 -0.168 0.000 2.265 91 L HA -0.094 4.246 4.340 0.000 0.000 0.215 91 L C 0.596 177.355 176.870 -0.185 0.000 1.117 91 L CA 0.497 55.201 54.840 -0.226 0.000 0.782 91 L CB -0.716 41.099 42.059 -0.407 0.000 0.914 91 L HN 0.138 nan 8.230 nan 0.000 0.441 92 T N 2.364 116.820 114.554 -0.163 0.000 2.888 92 T HA 0.116 4.466 4.350 0.000 0.000 0.301 92 T C -2.178 172.385 174.700 -0.228 0.000 1.001 92 T CA -0.863 61.145 62.100 -0.153 0.000 1.147 92 T CB 0.689 69.486 68.868 -0.117 0.000 0.931 92 T HN 0.039 nan 8.240 nan 0.000 0.541 93 P HA 0.241 nan 4.420 nan 0.000 0.280 93 P C -2.271 174.742 177.300 -0.479 0.000 1.244 93 P CA -1.953 60.907 63.100 -0.399 0.000 0.784 93 P CB 0.924 32.611 31.700 -0.021 0.000 0.913 94 P HA -0.194 nan 4.420 nan 0.000 0.218 94 P C 0.976 177.936 177.300 -0.567 0.000 1.147 94 P CA 1.772 64.438 63.100 -0.724 0.000 0.827 94 P CB -0.305 30.833 31.700 -0.935 0.000 0.778 95 H N -3.664 115.302 119.070 -0.173 0.000 2.648 95 H HA 0.224 4.780 4.556 0.000 0.000 0.265 95 H C 0.909 176.171 175.328 -0.110 0.000 0.961 95 H CA -0.123 55.859 56.048 -0.109 0.000 1.185 95 H CB -0.204 29.513 29.762 -0.075 0.000 1.449 95 H HN 0.033 nan 8.280 nan 0.000 0.523 96 S N 1.406 117.092 115.700 -0.023 0.000 2.558 96 S HA 0.082 4.553 4.470 0.000 0.000 0.297 96 S C 0.727 175.286 174.600 -0.069 0.000 1.283 96 S CA -0.120 58.043 58.200 -0.061 0.000 1.044 96 S CB 0.131 63.280 63.200 -0.084 0.000 0.789 96 S HN 0.533 nan 8.310 nan 0.000 0.500 97 A N 4.624 127.384 122.820 -0.099 0.000 2.566 97 A HA 0.226 4.546 4.320 0.000 0.000 0.245 97 A C 0.510 178.064 177.584 -0.049 0.000 1.056 97 A CA 0.020 52.016 52.037 -0.068 0.000 0.757 97 A CB -0.241 18.712 19.000 -0.079 0.000 0.979 97 A HN 0.851 nan 8.150 nan 0.000 0.508 98 K N 2.547 122.913 120.400 -0.057 0.000 2.414 98 K HA 0.301 4.621 4.320 0.000 0.000 0.272 98 K C 0.346 176.853 176.600 -0.154 0.000 0.993 98 K CA 0.194 56.413 56.287 -0.112 0.000 0.964 98 K CB 0.505 32.949 32.500 -0.094 0.000 0.925 98 K HN 0.457 nan 8.250 nan 0.000 0.487 99 S N 1.244 116.745 115.700 -0.332 0.000 2.572 99 S HA 0.029 4.499 4.470 0.000 0.000 0.279 99 S C 0.472 174.903 174.600 -0.282 0.000 1.341 99 S CA -0.493 57.478 58.200 -0.380 0.000 1.043 99 S CB 0.509 63.123 63.200 -0.977 0.000 0.887 99 S HN 0.710 nan 8.310 nan 0.000 0.516 100 K N 2.652 122.901 120.400 -0.253 0.000 2.487 100 K HA 0.083 4.403 4.320 0.000 0.000 0.192 100 K C -0.344 175.915 176.600 -0.568 0.000 1.027 100 K CA 0.509 56.566 56.287 -0.384 0.000 1.054 100 K CB -0.043 32.190 32.500 -0.445 0.000 0.824 100 K HN 0.630 nan 8.250 nan 0.000 0.510 101 F N -0.111 119.692 119.950 -0.245 0.000 2.850 101 F HA 0.223 4.750 4.527 0.000 0.000 0.306 101 F C 1.325 177.069 175.800 -0.094 0.000 1.162 101 F CA -0.222 57.666 58.000 -0.187 0.000 1.327 101 F CB 1.003 39.779 39.000 -0.374 0.000 0.953 101 F HN 0.128 nan 8.300 nan 0.000 0.507 102 G N 0.265 109.058 108.800 -0.012 0.000 3.405 102 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 102 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 102 G C 0.209 175.123 174.900 0.023 0.000 1.852 102 G CA -0.276 44.859 45.100 0.057 0.000 1.510 102 G HN 0.355 nan 8.290 nan 0.000 0.570 103 Y N 1.679 121.976 120.300 -0.005 0.000 2.469 103 Y HA 0.467 5.017 4.550 0.000 0.000 0.353 103 Y C 0.999 176.892 175.900 -0.013 0.000 1.269 103 Y CA 0.027 58.122 58.100 -0.010 0.000 1.504 103 Y CB 0.167 38.622 38.460 -0.008 0.000 1.369 103 Y HN 0.920 nan 8.280 nan 0.000 0.654 104 G N -0.728 108.095 108.800 0.038 0.000 3.140 104 G HA2 0.489 4.449 3.960 0.000 0.000 0.271 104 G HA3 0.489 4.449 3.960 0.000 0.000 0.271 104 G C 0.227 175.142 174.900 0.024 0.000 1.370 104 G CA -0.848 44.223 45.100 -0.048 0.000 1.014 104 G HN 0.984 nan 8.290 nan 0.000 0.541 105 A N -0.534 122.266 122.820 -0.033 0.000 1.969 105 A HA 0.049 4.369 4.320 0.000 0.000 0.218 105 A C 2.159 179.705 177.584 -0.062 0.000 1.169 105 A CA 1.810 53.817 52.037 -0.050 0.000 0.635 105 A CB -0.371 18.561 19.000 -0.114 0.000 0.810 105 A HN 0.562 nan 8.150 nan 0.000 0.445 106 K N -0.112 120.250 120.400 -0.063 0.000 2.026 106 K HA -0.155 4.165 4.320 0.000 0.000 0.208 106 K C 1.468 178.050 176.600 -0.031 0.000 1.048 106 K CA 1.521 57.767 56.287 -0.068 0.000 0.929 106 K CB -0.262 32.203 32.500 -0.059 0.000 0.713 106 K HN 0.469 nan 8.250 nan 0.000 0.439 107 D N 0.564 120.976 120.400 0.020 0.000 2.097 107 D HA -0.140 4.500 4.640 0.000 0.000 0.195 107 D C 2.053 178.364 176.300 0.020 0.000 0.989 107 D CA 1.040 55.065 54.000 0.041 0.000 0.827 107 D CB -0.308 40.568 40.800 0.126 0.000 0.966 107 D HN -0.046 nan 8.370 nan 0.000 0.456 108 V N 1.246 121.197 119.914 0.060 0.000 2.287 108 V HA -0.241 3.879 4.120 0.000 0.000 0.248 108 V C 2.593 178.660 176.094 -0.046 0.000 1.053 108 V CA 1.760 64.071 62.300 0.018 0.000 1.027 108 V CB -0.497 31.360 31.823 0.057 0.000 0.646 108 V HN 0.146 nan 8.190 nan 0.000 0.447 109 R N 0.261 120.722 120.500 -0.066 0.000 2.189 109 R HA -0.108 4.232 4.340 0.000 0.000 0.223 109 R C 1.634 177.891 176.300 -0.072 0.000 1.092 109 R CA 1.381 57.427 56.100 -0.090 0.000 0.989 109 R CB -0.145 30.077 30.300 -0.130 0.000 0.876 109 R HN 0.508 nan 8.270 nan 0.000 0.457 110 N N 0.886 119.551 118.700 -0.058 0.000 2.398 110 N HA 0.049 4.789 4.740 0.000 0.000 0.188 110 N C 0.027 175.508 175.510 -0.049 0.000 1.122 110 N CA 0.369 53.390 53.050 -0.049 0.000 0.866 110 N CB 0.204 38.668 38.487 -0.038 0.000 0.970 110 N HN 0.191 nan 8.380 nan 0.000 0.462 111 L N 0.374 121.561 121.223 -0.059 0.000 3.548 111 L HA -0.225 4.115 4.340 0.000 0.000 0.443 111 L C -0.197 176.633 176.870 -0.066 0.000 1.286 111 L CA -0.192 54.606 54.840 -0.070 0.000 0.863 111 L CB -2.494 39.527 42.059 -0.062 0.000 1.734 111 L HN -0.039 nan 8.230 nan 0.000 0.873 112 S N -0.045 115.614 115.700 -0.068 0.000 2.560 112 S HA 0.063 4.533 4.470 0.000 0.000 0.276 112 S C 1.530 176.083 174.600 -0.077 0.000 1.350 112 S CA 0.175 58.338 58.200 -0.063 0.000 1.024 112 S CB 1.348 64.514 63.200 -0.056 0.000 0.864 112 S HN 0.662 nan 8.310 nan 0.000 0.536 113 S N 2.766 118.434 115.700 -0.053 0.000 2.338 113 S HA -0.205 4.265 4.470 0.000 0.000 0.218 113 S C 1.726 176.286 174.600 -0.067 0.000 1.032 113 S CA 1.209 59.383 58.200 -0.044 0.000 0.999 113 S CB -0.570 62.616 63.200 -0.023 0.000 0.905 113 S HN 0.847 nan 8.310 nan 0.000 0.439 114 K N 2.262 122.619 120.400 -0.072 0.000 2.147 114 K HA 0.098 4.418 4.320 0.000 0.000 0.205 114 K C 2.222 178.642 176.600 -0.300 0.000 1.049 114 K CA 1.153 57.382 56.287 -0.097 0.000 0.936 114 K CB -0.571 31.918 32.500 -0.019 0.000 0.722 114 K HN 0.396 nan 8.250 nan 0.000 0.446 115 A N 2.422 124.983 122.820 -0.432 0.000 1.832 115 A HA -0.086 4.234 4.320 0.000 0.000 0.214 115 A C 2.507 179.777 177.584 -0.522 0.000 1.204 115 A CA 1.692 53.206 52.037 -0.871 0.000 0.606 115 A CB -1.059 17.637 19.000 -0.507 0.000 0.849 115 A HN 0.296 nan 8.150 nan 0.000 0.445 116 V N -0.622 119.121 119.914 -0.286 0.000 2.546 116 V HA -0.274 3.846 4.120 0.000 0.000 0.254 116 V C 1.856 177.837 176.094 -0.188 0.000 1.076 116 V CA 2.667 64.818 62.300 -0.249 0.000 1.087 116 V CB -1.079 30.648 31.823 -0.160 0.000 0.674 116 V HN 0.594 nan 8.190 nan 0.000 0.470 117 N N -0.291 118.366 118.700 -0.072 0.000 2.171 117 N HA -0.212 4.528 4.740 0.000 0.000 0.184 117 N C 1.997 177.509 175.510 0.002 0.000 1.021 117 N CA 1.698 54.779 53.050 0.052 0.000 0.854 117 N CB -0.432 38.067 38.487 0.020 0.000 0.994 117 N HN 0.811 nan 8.380 nan 0.000 0.426 118 H N 1.080 120.050 119.070 -0.166 0.000 2.389 118 H HA -0.033 4.523 4.556 0.000 0.000 0.299 118 H C 1.935 177.213 175.328 -0.083 0.000 1.081 118 H CA 0.825 56.799 56.048 -0.123 0.000 1.345 118 H CB 0.240 29.947 29.762 -0.093 0.000 1.393 118 H HN 0.101 nan 8.280 nan 0.000 0.520 119 I N 1.082 121.602 120.570 -0.084 0.000 2.163 119 I HA -0.278 3.892 4.170 0.000 0.000 0.243 119 I C 2.256 178.312 176.117 -0.103 0.000 1.085 119 I CA 1.396 62.639 61.300 -0.094 0.000 1.347 119 I CB -1.680 36.207 38.000 -0.188 0.000 1.044 119 I HN 0.377 nan 8.210 nan 0.000 0.408 120 H N 0.483 119.515 119.070 -0.062 0.000 2.352 120 H HA -0.143 4.413 4.556 0.000 0.000 0.299 120 H C 2.556 177.882 175.328 -0.004 0.000 1.097 120 H CA 2.032 58.069 56.048 -0.018 0.000 1.311 120 H CB 0.053 29.787 29.762 -0.046 0.000 1.377 120 H HN 0.414 nan 8.280 nan 0.000 0.504 121 S N 0.170 115.869 115.700 -0.001 0.000 2.348 121 S HA -0.156 4.314 4.470 0.000 0.000 0.221 121 S C 2.320 176.841 174.600 -0.131 0.000 1.033 121 S CA 1.400 59.540 58.200 -0.100 0.000 1.010 121 S CB -0.837 62.229 63.200 -0.223 0.000 0.891 121 S HN 0.176 nan 8.310 nan 0.000 0.442 122 V N 0.886 120.655 119.914 -0.242 0.000 2.380 122 V HA -0.169 3.952 4.120 0.000 0.000 0.251 122 V C 2.239 178.334 176.094 0.001 0.000 1.063 122 V CA 2.023 64.227 62.300 -0.160 0.000 1.055 122 V CB -1.109 30.636 31.823 -0.129 0.000 0.657 122 V HN 0.711 nan 8.190 nan 0.000 0.455 123 W N 0.921 122.160 121.300 -0.101 0.000 2.379 123 W HA -0.148 4.512 4.660 0.000 0.000 0.307 123 W C 2.490 178.985 176.519 -0.039 0.000 1.200 123 W CA 1.943 59.257 57.345 -0.052 0.000 1.297 123 W CB -0.129 29.315 29.460 -0.026 0.000 1.140 123 W HN 0.194 nan 8.180 nan 0.000 0.507 124 K N 0.551 121.023 120.400 0.119 0.000 2.097 124 K HA -0.241 4.079 4.320 0.000 0.000 0.206 124 K C 1.611 178.160 176.600 -0.086 0.000 1.049 124 K CA 2.083 58.380 56.287 0.018 0.000 0.933 124 K CB -0.469 32.064 32.500 0.056 0.000 0.717 124 K HN 0.035 nan 8.250 nan 0.000 0.442 125 D N 0.047 120.392 120.400 -0.091 0.000 2.183 125 D HA -0.139 4.501 4.640 0.000 0.000 0.203 125 D C 1.815 178.029 176.300 -0.143 0.000 0.969 125 D CA 0.491 54.429 54.000 -0.103 0.000 0.842 125 D CB 0.155 40.897 40.800 -0.097 0.000 0.957 125 D HN 0.039 nan 8.370 nan 0.000 0.484 126 L N 0.230 121.328 121.223 -0.208 0.000 2.093 126 L HA 0.032 4.373 4.340 0.000 0.000 0.208 126 L C 2.020 178.709 176.870 -0.302 0.000 1.085 126 L CA 1.283 55.959 54.840 -0.273 0.000 0.755 126 L CB -0.553 41.267 42.059 -0.398 0.000 0.904 126 L HN 0.240 nan 8.230 nan 0.000 0.435 127 L N -1.450 119.568 121.223 -0.341 0.000 2.313 127 L HA -0.116 4.224 4.340 0.000 0.000 0.214 127 L C 2.075 178.854 176.870 -0.151 0.000 1.119 127 L CA 0.692 55.371 54.840 -0.270 0.000 0.809 127 L CB -0.237 41.665 42.059 -0.262 0.000 0.933 127 L HN 0.325 nan 8.230 nan 0.000 0.449 128 E N -0.988 119.138 120.200 -0.123 0.000 2.251 128 E HA -0.031 4.319 4.350 0.000 0.000 0.194 128 E C 0.164 176.721 176.600 -0.072 0.000 0.964 128 E CA 0.175 56.527 56.400 -0.080 0.000 0.868 128 E CB 0.380 30.043 29.700 -0.062 0.000 0.828 128 E HN 0.158 nan 8.360 nan 0.000 0.481 129 D N -0.186 120.165 120.400 -0.083 0.000 2.492 129 D HA 0.137 4.777 4.640 0.000 0.000 0.248 129 D C -0.350 175.904 176.300 -0.077 0.000 1.101 129 D CA -0.374 53.586 54.000 -0.067 0.000 0.840 129 D CB 1.628 42.395 40.800 -0.055 0.000 1.209 129 D HN -0.218 nan 8.370 nan 0.000 0.524 130 T N 1.723 116.240 114.554 -0.061 0.000 3.085 130 T HA 0.136 4.486 4.350 0.000 0.000 0.264 130 T C 1.227 175.901 174.700 -0.044 0.000 1.019 130 T CA 0.323 62.387 62.100 -0.061 0.000 0.910 130 T CB 0.298 69.134 68.868 -0.054 0.000 1.059 130 T HN 0.384 nan 8.240 nan 0.000 0.542 131 V N -1.896 117.998 119.914 -0.035 0.000 3.426 131 V HA 0.316 4.436 4.120 0.000 0.000 0.271 131 V C 0.328 176.416 176.094 -0.010 0.000 1.530 131 V CA -0.110 62.178 62.300 -0.020 0.000 1.021 131 V CB -0.084 31.730 31.823 -0.015 0.000 0.824 131 V HN 0.176 nan 8.190 nan 0.000 0.432 132 T N 4.876 119.421 114.554 -0.014 0.000 2.769 132 T HA 0.324 4.674 4.350 0.000 0.000 0.293 132 T C -2.493 172.210 174.700 0.005 0.000 0.931 132 T CA -0.270 61.830 62.100 -0.000 0.000 1.139 132 T CB 0.648 69.514 68.868 -0.003 0.000 0.881 132 T HN 0.378 nan 8.240 nan 0.000 0.532 133 P HA 0.112 nan 4.420 nan 0.000 0.264 133 P C -0.092 177.216 177.300 0.013 0.000 1.183 133 P CA 0.035 63.156 63.100 0.034 0.000 0.763 133 P CB 0.341 32.115 31.700 0.123 0.000 0.807 134 I N 2.285 122.843 120.570 -0.020 0.000 2.532 134 I HA 0.156 4.326 4.170 0.000 0.000 0.292 134 I C 0.976 177.086 176.117 -0.012 0.000 1.014 134 I CA -0.382 60.911 61.300 -0.011 0.000 1.340 134 I CB 0.696 38.675 38.000 -0.034 0.000 1.422 134 I HN 0.283 nan 8.210 nan 0.000 0.528 135 D N 3.159 123.567 120.400 0.014 0.000 2.362 135 D HA 0.309 4.949 4.640 0.000 0.000 0.242 135 D C -0.581 175.694 176.300 -0.041 0.000 1.132 135 D CA 0.258 54.253 54.000 -0.007 0.000 0.907 135 D CB 0.900 41.708 40.800 0.014 0.000 1.195 135 D HN 0.622 nan 8.370 nan 0.000 0.429 136 T N -1.194 113.305 114.554 -0.091 0.000 2.916 136 T HA 0.536 4.886 4.350 0.000 0.000 0.305 136 T C -0.443 174.109 174.700 -0.246 0.000 1.119 136 T CA -0.956 61.049 62.100 -0.159 0.000 1.008 136 T CB 1.380 70.177 68.868 -0.119 0.000 1.129 136 T HN 0.162 nan 8.240 nan 0.000 0.480 137 T N 2.682 116.932 114.554 -0.505 0.000 2.837 137 T HA 0.612 4.962 4.350 0.000 0.000 0.285 137 T C -0.335 174.070 174.700 -0.491 0.000 0.984 137 T CA -0.636 61.125 62.100 -0.565 0.000 1.049 137 T CB 0.736 69.057 68.868 -0.912 0.000 0.947 137 T HN 0.753 nan 8.240 nan 0.000 0.472 138 I N 4.081 124.537 120.570 -0.190 0.000 2.406 138 I HA 0.539 4.709 4.170 0.000 0.000 0.290 138 I C -1.033 175.112 176.117 0.045 0.000 0.999 138 I CA -0.777 60.508 61.300 -0.024 0.000 1.124 138 I CB 0.678 38.718 38.000 0.066 0.000 1.289 138 I HN 0.431 nan 8.210 nan 0.000 0.441 139 M N 6.100 125.780 119.600 0.132 0.000 2.658 139 M HA 0.560 5.040 4.480 0.000 0.000 0.295 139 M C -0.619 175.759 176.300 0.131 0.000 1.248 139 M CA -0.645 54.745 55.300 0.149 0.000 0.843 139 M CB 1.944 34.688 32.600 0.240 0.000 1.749 139 M HN 0.611 nan 8.290 nan 0.000 0.464 140 A N 1.637 124.515 122.820 0.096 0.000 2.309 140 A HA 0.537 4.857 4.320 0.000 0.000 0.298 140 A C -0.233 177.398 177.584 0.079 0.000 1.165 140 A CA -0.523 51.560 52.037 0.078 0.000 0.821 140 A CB 0.498 19.529 19.000 0.053 0.000 1.102 140 A HN 0.774 nan 8.150 nan 0.000 0.500 141 K N 1.483 121.930 120.400 0.078 0.000 2.270 141 K HA 0.130 4.450 4.320 0.000 0.000 0.276 141 K C -0.510 176.106 176.600 0.026 0.000 1.023 141 K CA 0.093 56.412 56.287 0.053 0.000 0.955 141 K CB 0.502 33.038 32.500 0.061 0.000 0.975 141 K HN 0.787 nan 8.250 nan 0.000 0.471 142 N N 3.719 122.406 118.700 -0.021 0.000 2.699 142 N HA 0.051 4.791 4.740 0.000 0.000 0.232 142 N C -1.251 174.145 175.510 -0.190 0.000 1.027 142 N CA -0.406 52.599 53.050 -0.074 0.000 0.920 142 N CB 0.731 39.182 38.487 -0.061 0.000 1.148 142 N HN 0.498 nan 8.380 nan 0.000 0.509 143 E N 0.141 120.200 120.200 -0.234 0.000 2.266 143 E HA 0.409 4.759 4.350 0.000 0.000 0.268 143 E C -0.517 175.655 176.600 -0.714 0.000 0.879 143 E CA -1.075 55.056 56.400 -0.449 0.000 0.762 143 E CB 2.156 31.622 29.700 -0.389 0.000 1.199 143 E HN 0.091 nan 8.360 nan 0.000 0.422 144 V N 0.670 120.045 119.914 -0.900 0.000 2.716 144 V HA 0.701 4.821 4.120 0.000 0.000 0.304 144 V C -1.127 174.290 176.094 -1.128 0.000 1.053 144 V CA -0.182 61.553 62.300 -0.941 0.000 0.984 144 V CB 0.248 31.568 31.823 -0.839 0.000 1.021 144 V HN 0.745 nan 8.190 nan 0.000 0.467 145 F N 2.412 121.967 119.950 -0.659 0.000 2.980 145 F HA 0.757 5.284 4.527 0.000 0.000 0.335 145 F C 0.118 175.663 175.800 -0.424 0.000 1.210 145 F CA -0.532 57.175 58.000 -0.488 0.000 0.986 145 F CB 1.152 39.892 39.000 -0.433 0.000 1.469 145 F HN 0.842 nan 8.300 nan 0.000 0.519 146 C N 1.848 121.209 119.300 0.101 0.000 2.493 146 C HA 0.814 5.274 4.460 0.000 0.000 0.326 146 C C -0.370 174.836 174.990 0.359 0.000 1.200 146 C CA -0.779 58.340 59.018 0.168 0.000 1.739 146 C CB 0.640 28.450 27.740 0.118 0.000 2.300 146 C HN 0.677 nan 8.230 nan 0.000 0.500 147 V N 4.114 124.267 119.914 0.398 0.000 2.673 147 V HA 0.203 4.323 4.120 0.000 0.000 0.303 147 V C 0.415 176.610 176.094 0.168 0.000 1.046 147 V CA -0.034 62.460 62.300 0.323 0.000 1.126 147 V CB 0.060 31.976 31.823 0.155 0.000 0.934 147 V HN 1.079 nan 8.190 nan 0.000 0.487 148 Q N 5.246 125.110 119.800 0.106 0.000 2.431 148 Q HA -0.043 4.297 4.340 0.000 0.000 0.349 148 Q C -1.433 174.585 176.000 0.031 0.000 1.119 148 Q CA -0.031 55.796 55.803 0.039 0.000 1.065 148 Q CB 0.431 29.166 28.738 -0.005 0.000 1.149 148 Q HN 0.712 nan 8.270 nan 0.000 0.403 149 P HA -0.306 nan 4.420 nan 0.000 0.216 149 P C -0.662 176.646 177.300 0.014 0.000 1.062 149 P CA 2.043 65.152 63.100 0.016 0.000 0.995 149 P CB -0.203 31.499 31.700 0.004 0.000 0.762 150 E N 1.104 121.306 120.200 0.003 0.000 2.366 150 E HA -0.023 4.327 4.350 0.000 0.000 0.266 150 E C 0.001 176.599 176.600 -0.003 0.000 1.015 150 E CA -0.033 56.366 56.400 -0.002 0.000 0.906 150 E CB -0.085 29.610 29.700 -0.009 0.000 0.979 150 E HN 0.203 nan 8.360 nan 0.000 0.443 151 K N 2.206 122.605 120.400 -0.002 0.000 2.320 151 K HA -0.031 4.289 4.320 0.000 0.000 0.269 151 K C 0.568 177.156 176.600 -0.020 0.000 1.182 151 K CA 1.224 57.507 56.287 -0.006 0.000 1.190 151 K CB -0.355 32.139 32.500 -0.010 0.000 0.850 151 K HN 0.886 nan 8.250 nan 0.000 0.467 152 G N 2.495 111.278 108.800 -0.028 0.000 2.535 152 G HA2 -0.167 3.793 3.960 0.000 0.000 0.095 152 G HA3 -0.167 3.793 3.960 0.000 0.000 0.095 152 G C 0.270 175.123 174.900 -0.078 0.000 2.409 152 G CA -0.348 44.721 45.100 -0.052 0.000 1.254 152 G HN 0.735 nan 8.290 nan 0.000 0.367 153 G N 1.919 110.681 108.800 -0.063 0.000 2.653 153 G HA2 0.256 4.216 3.960 0.000 0.000 0.282 153 G HA3 0.256 4.216 3.960 0.000 0.000 0.282 153 G C 0.227 175.059 174.900 -0.114 0.000 0.504 153 G CA 1.102 46.157 45.100 -0.075 0.000 1.116 153 G HN 0.619 nan 8.290 nan 0.000 0.237 154 R N 1.730 122.124 120.500 -0.178 0.000 2.803 154 R HA 0.408 4.748 4.340 0.000 0.000 0.276 154 R C -0.381 175.831 176.300 -0.147 0.000 0.978 154 R CA -1.094 54.820 56.100 -0.310 0.000 0.939 154 R CB 1.568 31.530 30.300 -0.564 0.000 1.179 154 R HN 0.354 nan 8.270 nan 0.000 0.472 155 K N 2.614 122.989 120.400 -0.042 0.000 2.234 155 K HA 0.277 4.598 4.320 0.000 0.000 0.282 155 K C -2.261 174.354 176.600 0.025 0.000 1.039 155 K CA -1.517 54.740 56.287 -0.049 0.000 0.928 155 K CB 0.764 33.134 32.500 -0.217 0.000 1.039 155 K HN 0.263 nan 8.250 nan 0.000 0.470 156 P HA 0.137 nan 4.420 nan 0.000 0.279 156 P C -0.777 176.562 177.300 0.064 0.000 1.239 156 P CA -0.528 62.584 63.100 0.021 0.000 0.789 156 P CB 1.214 32.909 31.700 -0.008 0.000 0.933 157 A N 4.456 127.329 122.820 0.089 0.000 2.492 157 A HA 0.071 4.391 4.320 0.000 0.000 0.236 157 A C 0.659 178.302 177.584 0.099 0.000 1.078 157 A CA 0.078 52.186 52.037 0.118 0.000 0.773 157 A CB -0.120 18.940 19.000 0.099 0.000 1.023 157 A HN 0.483 nan 8.150 nan 0.000 0.504 158 R N -0.046 120.528 120.500 0.124 0.000 2.459 158 R HA 0.452 4.792 4.340 0.000 0.000 0.281 158 R C -0.854 175.510 176.300 0.108 0.000 1.050 158 R CA -0.353 55.819 56.100 0.119 0.000 1.055 158 R CB 0.691 31.075 30.300 0.140 0.000 1.045 158 R HN 0.649 nan 8.270 nan 0.000 0.495 159 L N 3.178 124.468 121.223 0.112 0.000 2.307 159 L HA 0.470 4.810 4.340 0.000 0.000 0.282 159 L C -0.153 176.809 176.870 0.152 0.000 1.051 159 L CA -0.786 54.124 54.840 0.116 0.000 0.804 159 L CB 1.295 43.412 42.059 0.098 0.000 1.197 159 L HN 0.437 nan 8.230 nan 0.000 0.431 160 I N 3.157 123.833 120.570 0.177 0.000 2.406 160 I HA 0.430 4.600 4.170 0.000 0.000 0.290 160 I C -0.853 175.434 176.117 0.284 0.000 0.999 160 I CA -0.285 61.152 61.300 0.229 0.000 1.124 160 I CB 1.738 39.872 38.000 0.223 0.000 1.289 160 I HN 0.180 nan 8.210 nan 0.000 0.441 161 V N 9.076 129.145 119.914 0.259 0.000 2.384 161 V HA 0.558 4.678 4.120 0.000 0.000 0.287 161 V C -0.641 175.596 176.094 0.239 0.000 1.020 161 V CA -0.439 61.962 62.300 0.167 0.000 0.850 161 V CB 0.930 32.834 31.823 0.135 0.000 0.987 161 V HN 0.592 nan 8.190 nan 0.000 0.436 162 F N 5.429 125.424 119.950 0.075 0.000 2.601 162 F HA 0.913 5.440 4.527 0.000 0.000 0.309 162 F C -2.941 172.896 175.800 0.063 0.000 1.089 162 F CA -2.692 55.352 58.000 0.074 0.000 0.940 162 F CB 1.772 40.812 39.000 0.066 0.000 1.273 162 F HN 0.295 nan 8.300 nan 0.000 0.450 163 P HA 0.139 nan 4.420 nan 0.000 0.277 163 P C -1.088 176.337 177.300 0.208 0.000 1.271 163 P CA -0.128 63.043 63.100 0.119 0.000 0.795 163 P CB 1.164 32.938 31.700 0.122 0.000 1.101 164 D N -0.835 119.665 120.400 0.166 0.000 2.399 164 D HA -0.018 4.622 4.640 0.000 0.000 0.241 164 D C 1.363 177.781 176.300 0.196 0.000 1.133 164 D CA -0.372 53.745 54.000 0.195 0.000 0.890 164 D CB 0.287 41.242 40.800 0.259 0.000 1.201 164 D HN 0.100 nan 8.370 nan 0.000 0.432 165 L N 3.705 125.013 121.223 0.141 0.000 2.051 165 L HA -0.062 4.278 4.340 0.000 0.000 0.214 165 L C 2.039 179.018 176.870 0.182 0.000 1.076 165 L CA 2.657 57.561 54.840 0.106 0.000 0.758 165 L CB -1.166 40.882 42.059 -0.018 0.000 0.890 165 L HN 0.664 nan 8.230 nan 0.000 0.433 166 G N -1.413 107.553 108.800 0.276 0.000 2.462 166 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 166 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 166 G C 1.462 176.503 174.900 0.236 0.000 1.121 166 G CA 1.065 46.396 45.100 0.385 0.000 0.758 166 G HN 0.396 nan 8.290 nan 0.000 0.559 167 V N 0.321 120.357 119.914 0.204 0.000 2.283 167 V HA -0.085 4.035 4.120 0.000 0.000 0.243 167 V C 2.810 178.992 176.094 0.147 0.000 1.039 167 V CA 1.814 64.203 62.300 0.149 0.000 1.016 167 V CB -0.529 31.369 31.823 0.126 0.000 0.650 167 V HN 0.247 nan 8.190 nan 0.000 0.449 168 R N -0.221 120.370 120.500 0.152 0.000 2.117 168 R HA -0.158 4.182 4.340 0.000 0.000 0.243 168 R C 2.207 178.574 176.300 0.112 0.000 1.143 168 R CA 1.562 57.744 56.100 0.137 0.000 0.968 168 R CB -0.592 29.782 30.300 0.123 0.000 0.863 168 R HN 0.394 nan 8.270 nan 0.000 0.444 169 V N -0.329 119.648 119.914 0.105 0.000 2.427 169 V HA -0.309 3.811 4.120 0.000 0.000 0.248 169 V C 2.334 178.472 176.094 0.072 0.000 1.051 169 V CA 1.556 63.891 62.300 0.058 0.000 1.048 169 V CB -0.304 31.546 31.823 0.045 0.000 0.666 169 V HN 0.521 nan 8.190 nan 0.000 0.456 170 C N -0.108 119.279 119.300 0.144 0.000 2.432 170 C HA -0.161 4.299 4.460 0.000 0.000 0.277 170 C C 2.653 177.814 174.990 0.285 0.000 1.249 170 C CA 1.044 60.224 59.018 0.271 0.000 1.725 170 C CB -0.996 26.968 27.740 0.373 0.000 2.028 170 C HN 0.623 nan 8.230 nan 0.000 0.477 171 E N 0.646 120.974 120.200 0.213 0.000 2.130 171 E HA -0.259 4.091 4.350 0.000 0.000 0.196 171 E C 2.115 178.837 176.600 0.203 0.000 0.998 171 E CA 1.353 57.885 56.400 0.219 0.000 0.806 171 E CB -0.138 29.700 29.700 0.231 0.000 0.738 171 E HN 0.641 nan 8.360 nan 0.000 0.459 172 K N 0.320 120.812 120.400 0.154 0.000 2.002 172 K HA -0.095 4.225 4.320 0.000 0.000 0.209 172 K C 2.212 178.887 176.600 0.125 0.000 1.048 172 K CA 1.445 57.810 56.287 0.131 0.000 0.930 172 K CB -0.128 32.367 32.500 -0.008 0.000 0.714 172 K HN 0.086 nan 8.250 nan 0.000 0.438 173 M N 0.268 119.897 119.600 0.048 0.000 2.144 173 M HA -0.206 4.274 4.480 0.000 0.000 0.260 173 M C 2.342 178.699 176.300 0.095 0.000 1.067 173 M CA 1.811 57.090 55.300 -0.036 0.000 1.095 173 M CB -0.292 32.123 32.600 -0.308 0.000 1.365 173 M HN 0.263 nan 8.290 nan 0.000 0.406 174 A N -0.623 122.355 122.820 0.264 0.000 1.943 174 A HA 0.117 4.437 4.320 0.000 0.000 0.213 174 A C 1.780 179.459 177.584 0.159 0.000 1.181 174 A CA 0.857 53.081 52.037 0.313 0.000 0.653 174 A CB -0.105 19.126 19.000 0.385 0.000 0.833 174 A HN 0.466 nan 8.150 nan 0.000 0.451 175 L N -2.295 119.008 121.223 0.133 0.000 2.858 175 L HA 0.209 4.549 4.340 0.000 0.000 0.251 175 L C 1.758 178.651 176.870 0.039 0.000 1.149 175 L CA -0.021 54.833 54.840 0.023 0.000 0.955 175 L CB 0.128 42.161 42.059 -0.044 0.000 1.289 175 L HN 0.469 nan 8.230 nan 0.000 0.542 176 Y N 1.292 121.606 120.300 0.024 0.000 2.181 176 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 176 Y C 2.199 178.128 175.900 0.047 0.000 1.146 176 Y CA 2.077 60.206 58.100 0.050 0.000 1.164 176 Y CB 0.133 38.617 38.460 0.040 0.000 0.982 176 Y HN 0.226 nan 8.280 nan 0.000 0.515 177 D N -0.858 119.542 120.400 0.001 0.000 2.144 177 D HA -0.148 4.492 4.640 0.000 0.000 0.200 177 D C 2.193 178.416 176.300 -0.128 0.000 0.978 177 D CA 1.289 55.250 54.000 -0.065 0.000 0.833 177 D CB -0.134 40.683 40.800 0.028 0.000 0.961 177 D HN 0.254 nan 8.370 nan 0.000 0.470 178 V N -0.243 119.598 119.914 -0.122 0.000 2.358 178 V HA -0.164 3.956 4.120 0.000 0.000 0.246 178 V C 2.546 178.518 176.094 -0.203 0.000 1.047 178 V CA 1.055 63.265 62.300 -0.150 0.000 1.035 178 V CB -0.238 31.462 31.823 -0.205 0.000 0.658 178 V HN 0.110 nan 8.190 nan 0.000 0.452 179 V N -0.009 119.757 119.914 -0.246 0.000 2.759 179 V HA -0.147 3.973 4.120 0.000 0.000 0.256 179 V C 2.226 178.145 176.094 -0.292 0.000 1.080 179 V CA 2.068 64.213 62.300 -0.259 0.000 1.101 179 V CB -0.175 31.519 31.823 -0.215 0.000 0.698 179 V HN 0.581 nan 8.190 nan 0.000 0.477 180 S N -1.312 114.212 115.700 -0.293 0.000 2.517 180 S HA -0.004 4.466 4.470 0.000 0.000 0.214 180 S C 1.757 176.265 174.600 -0.154 0.000 0.991 180 S CA 0.854 58.924 58.200 -0.217 0.000 0.906 180 S CB 0.387 63.441 63.200 -0.244 0.000 0.789 180 S HN 0.649 nan 8.310 nan 0.000 0.513 181 T N 1.438 115.890 114.554 -0.169 0.000 3.019 181 T HA 0.281 4.631 4.350 0.000 0.000 0.247 181 T C 1.602 176.206 174.700 -0.159 0.000 0.992 181 T CA -0.145 61.876 62.100 -0.132 0.000 1.036 181 T CB -0.109 68.706 68.868 -0.088 0.000 1.063 181 T HN 0.206 nan 8.240 nan 0.000 0.476 182 L N 2.074 123.197 121.223 -0.165 0.000 2.072 182 L HA 0.102 4.442 4.340 0.000 0.000 0.205 182 L C -1.103 175.607 176.870 -0.267 0.000 1.079 182 L CA 1.203 55.950 54.840 -0.155 0.000 0.752 182 L CB -0.820 41.203 42.059 -0.060 0.000 0.906 182 L HN 0.072 nan 8.230 nan 0.000 0.436 183 P HA -0.284 nan 4.420 nan 0.000 0.215 183 P C 1.310 178.141 177.300 -0.780 0.000 1.163 183 P CA 1.779 64.424 63.100 -0.758 0.000 0.894 183 P CB -0.097 30.783 31.700 -1.368 0.000 0.791 184 Q N -0.418 118.968 119.800 -0.689 0.000 2.167 184 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 184 Q C 1.835 177.710 176.000 -0.208 0.000 0.970 184 Q CA 1.263 56.879 55.803 -0.311 0.000 0.855 184 Q CB -0.354 28.319 28.738 -0.108 0.000 0.911 184 Q HN 0.025 nan 8.270 nan 0.000 0.438 185 V N -0.118 119.676 119.914 -0.200 0.000 2.323 185 V HA -0.204 3.916 4.120 0.000 0.000 0.244 185 V C 2.229 178.241 176.094 -0.137 0.000 1.041 185 V CA 1.408 63.629 62.300 -0.133 0.000 1.025 185 V CB -0.192 31.568 31.823 -0.105 0.000 0.656 185 V HN 0.258 nan 8.190 nan 0.000 0.451 186 V N -0.718 119.085 119.914 -0.184 0.000 2.515 186 V HA -0.188 3.932 4.120 0.000 0.000 0.250 186 V C 1.982 177.922 176.094 -0.257 0.000 1.058 186 V CA 1.984 64.174 62.300 -0.184 0.000 1.064 186 V CB -0.489 31.214 31.823 -0.201 0.000 0.675 186 V HN 0.489 nan 8.190 nan 0.000 0.461 187 M N -1.221 118.168 119.600 -0.352 0.000 2.333 187 M HA 0.382 4.862 4.480 0.000 0.000 0.257 187 M C 1.426 177.622 176.300 -0.173 0.000 1.078 187 M CA 0.663 55.690 55.300 -0.455 0.000 1.005 187 M CB 0.612 32.815 32.600 -0.662 0.000 1.444 187 M HN 0.423 nan 8.290 nan 0.000 0.496 188 G N 1.638 110.367 108.800 -0.118 0.000 2.594 188 G HA2 -0.390 3.570 3.960 0.000 0.000 0.297 188 G HA3 -0.390 3.570 3.960 0.000 0.000 0.297 188 G C 0.798 175.658 174.900 -0.066 0.000 1.273 188 G CA 0.796 45.861 45.100 -0.058 0.000 0.974 188 G HN 0.554 nan 8.290 nan 0.000 0.552 189 S N -0.747 114.926 115.700 -0.046 0.000 2.537 189 S HA 0.046 4.516 4.470 0.000 0.000 0.240 189 S C 2.173 176.634 174.600 -0.232 0.000 0.981 189 S CA 1.955 60.063 58.200 -0.154 0.000 0.948 189 S CB -0.069 63.080 63.200 -0.084 0.000 0.759 189 S HN 0.916 nan 8.310 nan 0.000 0.531 190 S N 0.132 115.805 115.700 -0.045 0.000 2.461 190 S HA 0.136 4.606 4.470 0.000 0.000 0.228 190 S C 0.272 174.873 174.600 0.002 0.000 1.005 190 S CA -0.154 58.069 58.200 0.038 0.000 0.942 190 S CB -0.377 62.951 63.200 0.213 0.000 0.776 190 S HN 0.704 nan 8.310 nan 0.000 0.514 191 Y N 2.864 123.046 120.300 -0.197 0.000 2.587 191 Y HA 0.393 4.943 4.550 0.000 0.000 0.344 191 Y C 1.231 176.982 175.900 -0.248 0.000 1.061 191 Y CA -1.263 56.709 58.100 -0.214 0.000 1.370 191 Y CB 0.111 38.437 38.460 -0.223 0.000 1.163 191 Y HN 0.057 nan 8.280 nan 0.000 0.527 192 G N 4.558 112.976 108.800 -0.636 0.000 2.650 192 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 192 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 192 G C 0.874 175.271 174.900 -0.837 0.000 1.136 192 G CA -0.018 44.721 45.100 -0.600 0.000 0.789 192 G HN 0.679 nan 8.290 nan 0.000 0.536 193 F N 0.670 119.988 119.950 -1.053 0.000 2.797 193 F HA 0.110 4.637 4.527 0.000 0.000 0.302 193 F C 2.676 178.340 175.800 -0.228 0.000 1.130 193 F CA 0.384 57.908 58.000 -0.794 0.000 1.387 193 F CB 0.398 38.845 39.000 -0.922 0.000 1.107 193 F HN 0.282 nan 8.300 nan 0.000 0.577 194 Q N -0.469 119.167 119.800 -0.274 0.000 2.398 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.204 194 Q C -0.397 175.513 176.000 -0.150 0.000 0.932 194 Q CA 0.525 56.236 55.803 -0.153 0.000 0.916 194 Q CB -0.238 28.299 28.738 -0.336 0.000 1.024 194 Q HN 0.372 nan 8.270 nan 0.000 0.504 195 Y N 2.027 122.365 120.300 0.063 0.000 2.310 195 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 195 Y C 0.764 176.608 175.900 -0.092 0.000 1.151 195 Y CA -0.816 57.272 58.100 -0.019 0.000 1.195 195 Y CB 1.329 39.731 38.460 -0.096 0.000 1.210 195 Y HN 0.085 nan 8.280 nan 0.000 0.483 196 S N 1.724 117.264 115.700 -0.266 0.000 2.681 196 S HA 0.330 4.801 4.470 0.000 0.000 0.270 196 S C -2.092 172.242 174.600 -0.442 0.000 1.209 196 S CA -1.239 56.350 58.200 -1.019 0.000 0.988 196 S CB 1.470 64.014 63.200 -1.094 0.000 1.006 196 S HN 0.390 nan 8.310 nan 0.000 0.558 197 P HA -0.039 nan 4.420 nan 0.000 0.214 197 P C 1.750 178.983 177.300 -0.110 0.000 1.163 197 P CA 1.949 64.939 63.100 -0.183 0.000 0.889 197 P CB -0.593 31.034 31.700 -0.122 0.000 0.790 198 G N -0.504 108.216 108.800 -0.134 0.000 2.421 198 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 198 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 198 G C 1.557 176.412 174.900 -0.076 0.000 1.171 198 G CA 0.701 45.764 45.100 -0.062 0.000 0.775 198 G HN 0.307 nan 8.290 nan 0.000 0.543 199 Q N -0.510 119.232 119.800 -0.096 0.000 2.135 199 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 199 Q C 2.636 178.526 176.000 -0.183 0.000 0.981 199 Q CA 1.149 56.930 55.803 -0.036 0.000 0.856 199 Q CB -0.149 28.658 28.738 0.115 0.000 0.902 199 Q HN 0.435 nan 8.270 nan 0.000 0.425 200 R N 0.259 120.654 120.500 -0.176 0.000 2.066 200 R HA -0.132 4.208 4.340 0.000 0.000 0.232 200 R C 2.354 178.538 176.300 -0.193 0.000 1.131 200 R CA 1.485 57.414 56.100 -0.284 0.000 0.955 200 R CB -0.313 29.920 30.300 -0.111 0.000 0.851 200 R HN 0.305 nan 8.270 nan 0.000 0.432 201 V N 0.405 120.251 119.914 -0.113 0.000 2.515 201 V HA -0.173 3.947 4.120 0.000 0.000 0.250 201 V C 1.968 177.988 176.094 -0.123 0.000 1.058 201 V CA 2.296 64.537 62.300 -0.099 0.000 1.064 201 V CB -0.300 31.501 31.823 -0.037 0.000 0.675 201 V HN 0.465 nan 8.190 nan 0.000 0.461 202 E N -0.322 119.820 120.200 -0.097 0.000 2.023 202 E HA -0.287 4.063 4.350 0.000 0.000 0.196 202 E C 2.056 178.592 176.600 -0.106 0.000 1.003 202 E CA 2.017 58.366 56.400 -0.085 0.000 0.809 202 E CB -0.504 29.175 29.700 -0.035 0.000 0.755 202 E HN 0.716 nan 8.360 nan 0.000 0.449 203 F N 1.123 120.901 119.950 -0.286 0.000 2.161 203 F HA -0.181 4.346 4.527 0.000 0.000 0.300 203 F C 2.025 177.694 175.800 -0.218 0.000 1.089 203 F CA 1.237 59.062 58.000 -0.293 0.000 1.282 203 F CB -0.044 38.618 39.000 -0.563 0.000 1.010 203 F HN 0.045 nan 8.300 nan 0.000 0.485 204 L N -0.818 120.283 121.223 -0.204 0.000 2.093 204 L HA -0.201 4.139 4.340 0.000 0.000 0.208 204 L C 2.265 179.003 176.870 -0.221 0.000 1.085 204 L CA 0.832 55.542 54.840 -0.216 0.000 0.755 204 L CB -0.495 41.483 42.059 -0.136 0.000 0.904 204 L HN 0.049 nan 8.230 nan 0.000 0.435 205 V N -0.113 119.650 119.914 -0.253 0.000 2.255 205 V HA -0.266 3.854 4.120 0.000 0.000 0.243 205 V C 1.937 177.914 176.094 -0.196 0.000 1.038 205 V CA 2.167 64.294 62.300 -0.288 0.000 1.008 205 V CB -0.721 30.803 31.823 -0.497 0.000 0.645 205 V HN 0.495 nan 8.190 nan 0.000 0.449 206 N N -0.226 118.341 118.700 -0.221 0.000 2.149 206 N HA -0.180 4.560 4.740 0.000 0.000 0.188 206 N C 1.797 177.176 175.510 -0.217 0.000 1.019 206 N CA 1.749 54.689 53.050 -0.183 0.000 0.857 206 N CB -0.211 38.183 38.487 -0.156 0.000 0.997 206 N HN 0.446 nan 8.380 nan 0.000 0.426 207 T N 0.329 114.666 114.554 -0.361 0.000 2.708 207 T HA -0.194 4.157 4.350 0.000 0.000 0.266 207 T C 1.331 175.911 174.700 -0.200 0.000 1.037 207 T CA 0.822 62.690 62.100 -0.387 0.000 1.146 207 T CB -0.323 68.162 68.868 -0.640 0.000 0.865 207 T HN 0.438 nan 8.240 nan 0.000 0.435 208 W N 2.357 123.484 121.300 -0.287 0.000 2.335 208 W HA -0.149 4.511 4.660 0.000 0.000 0.311 208 W C 1.797 178.221 176.519 -0.159 0.000 1.213 208 W CA 1.240 58.462 57.345 -0.204 0.000 1.274 208 W CB -0.141 29.197 29.460 -0.203 0.000 1.148 208 W HN 0.141 nan 8.180 nan 0.000 0.498 209 K N 0.417 120.820 120.400 0.006 0.000 2.097 209 K HA -0.137 4.183 4.320 0.000 0.000 0.205 209 K C 2.050 178.581 176.600 -0.116 0.000 1.050 209 K CA 1.648 57.909 56.287 -0.043 0.000 0.938 209 K CB -1.332 31.153 32.500 -0.024 0.000 0.718 209 K HN 0.236 nan 8.250 nan 0.000 0.442 210 S N 0.652 116.272 115.700 -0.133 0.000 2.493 210 S HA -0.099 4.371 4.470 0.000 0.000 0.243 210 S C 0.754 175.265 174.600 -0.149 0.000 0.991 210 S CA 0.592 58.716 58.200 -0.127 0.000 0.957 210 S CB -0.069 63.053 63.200 -0.130 0.000 0.756 210 S HN 0.027 nan 8.310 nan 0.000 0.521 211 K N 1.366 121.636 120.400 -0.218 0.000 2.118 211 K HA 0.408 4.728 4.320 0.000 0.000 0.264 211 K C 0.930 177.413 176.600 -0.196 0.000 1.000 211 K CA -0.369 55.776 56.287 -0.238 0.000 0.929 211 K CB 1.073 33.344 32.500 -0.382 0.000 1.021 211 K HN 0.125 nan 8.250 nan 0.000 0.463 212 K N 0.962 121.273 120.400 -0.150 0.000 2.044 212 K HA 0.015 4.335 4.320 0.000 0.000 0.204 212 K C -0.060 176.467 176.600 -0.121 0.000 1.049 212 K CA 1.130 57.352 56.287 -0.109 0.000 0.945 212 K CB 0.256 32.709 32.500 -0.077 0.000 0.724 212 K HN 0.348 nan 8.250 nan 0.000 0.440 213 N N 1.023 119.636 118.700 -0.145 0.000 2.750 213 N HA 0.220 4.960 4.740 0.000 0.000 0.253 213 N C -2.928 172.458 175.510 -0.207 0.000 1.408 213 N CA -1.704 51.268 53.050 -0.130 0.000 0.780 213 N CB 1.642 40.090 38.487 -0.066 0.000 1.191 213 N HN 0.068 nan 8.380 nan 0.000 0.511 214 P HA 0.001 nan 4.420 nan 0.000 0.264 214 P C -0.360 176.634 177.300 -0.509 0.000 1.183 214 P CA 0.057 62.673 63.100 -0.807 0.000 0.763 214 P CB 0.947 31.539 31.700 -1.848 0.000 0.807 215 M N 2.602 121.934 119.600 -0.447 0.000 2.371 215 M HA 0.609 5.089 4.480 0.000 0.000 0.287 215 M C -1.258 175.001 176.300 -0.067 0.000 1.149 215 M CA -0.267 54.925 55.300 -0.179 0.000 0.929 215 M CB 2.573 35.126 32.600 -0.079 0.000 1.683 215 M HN 0.595 nan 8.290 nan 0.000 0.470 216 G N 3.471 112.343 108.800 0.120 0.000 2.690 216 G HA2 0.858 4.818 3.960 0.000 0.000 0.291 216 G HA3 0.858 4.818 3.960 0.000 0.000 0.291 216 G C -2.027 172.960 174.900 0.146 0.000 1.403 216 G CA -0.619 44.572 45.100 0.153 0.000 0.864 216 G HN 0.840 nan 8.290 nan 0.000 0.480 217 F N -0.737 119.182 119.950 -0.052 0.000 2.693 217 F HA 0.797 5.324 4.527 0.000 0.000 0.309 217 F C -0.390 175.398 175.800 -0.021 0.000 1.129 217 F CA -1.383 56.580 58.000 -0.060 0.000 0.948 217 F CB 1.436 40.381 39.000 -0.092 0.000 1.315 217 F HN 0.678 nan 8.300 nan 0.000 0.447 218 S N 1.003 116.774 115.700 0.118 0.000 2.501 218 S HA 0.626 5.096 4.470 0.000 0.000 0.301 218 S C -1.677 173.090 174.600 0.278 0.000 1.096 218 S CA -0.589 57.652 58.200 0.068 0.000 1.063 218 S CB 1.587 64.810 63.200 0.039 0.000 1.042 218 S HN 0.864 nan 8.310 nan 0.000 0.494 219 Y N 1.979 122.381 120.300 0.170 0.000 2.402 219 Y HA 0.416 4.966 4.550 0.000 0.000 0.332 219 Y C -0.617 175.414 175.900 0.219 0.000 0.960 219 Y CA -0.843 57.429 58.100 0.286 0.000 1.228 219 Y CB 0.941 39.676 38.460 0.458 0.000 1.120 219 Y HN 0.876 nan 8.280 nan 0.000 0.491 220 D N 4.109 124.356 120.400 -0.254 0.000 2.347 220 D HA 0.156 4.796 4.640 0.000 0.000 0.235 220 D C -0.427 175.713 176.300 -0.266 0.000 1.149 220 D CA 0.012 53.920 54.000 -0.153 0.000 0.850 220 D CB 0.868 41.611 40.800 -0.095 0.000 1.061 220 D HN 0.494 nan 8.370 nan 0.000 0.487 221 T N 3.074 117.656 114.554 0.046 0.000 2.824 221 T HA 0.357 4.707 4.350 0.000 0.000 0.280 221 T C 0.245 175.049 174.700 0.174 0.000 0.995 221 T CA -0.918 61.274 62.100 0.153 0.000 1.009 221 T CB 0.722 69.866 68.868 0.459 0.000 0.955 221 T HN 0.319 nan 8.240 nan 0.000 0.452 222 R N 2.705 123.262 120.500 0.096 0.000 2.570 222 R HA 0.129 4.469 4.340 0.000 0.000 0.277 222 R C 0.636 177.038 176.300 0.170 0.000 1.039 222 R CA 0.048 56.198 56.100 0.083 0.000 1.065 222 R CB -0.245 30.045 30.300 -0.016 0.000 0.964 222 R HN 1.015 nan 8.270 nan 0.000 0.428 223 C N 4.298 123.718 119.300 0.199 0.000 3.139 223 C HA -0.166 4.294 4.460 0.000 0.000 0.246 223 C C 1.709 176.903 174.990 0.341 0.000 1.420 223 C CA -0.086 59.104 59.018 0.285 0.000 2.166 223 C CB -2.930 25.021 27.740 0.352 0.000 1.420 223 C HN 0.917 nan 8.230 nan 0.000 0.484 224 F N 2.021 122.087 119.950 0.192 0.000 2.085 224 F HA -0.250 4.277 4.527 0.000 0.000 0.299 224 F C 1.962 177.869 175.800 0.178 0.000 1.096 224 F CA 2.589 60.702 58.000 0.188 0.000 1.227 224 F CB -0.075 39.025 39.000 0.167 0.000 0.983 224 F HN 0.422 nan 8.300 nan 0.000 0.482 225 D N -0.664 119.993 120.400 0.427 0.000 2.158 225 D HA -0.164 4.476 4.640 0.000 0.000 0.197 225 D C 2.401 178.793 176.300 0.153 0.000 0.995 225 D CA 1.678 55.854 54.000 0.294 0.000 0.846 225 D CB -0.430 40.536 40.800 0.276 0.000 0.941 225 D HN 0.242 nan 8.370 nan 0.000 0.456 226 S N -0.985 114.823 115.700 0.179 0.000 2.496 226 S HA -0.059 4.411 4.470 0.000 0.000 0.224 226 S C 1.959 176.506 174.600 -0.088 0.000 0.996 226 S CA 1.077 59.296 58.200 0.031 0.000 0.927 226 S CB 0.048 63.349 63.200 0.169 0.000 0.774 226 S HN 0.510 nan 8.310 nan 0.000 0.524 227 T N -0.773 113.815 114.554 0.056 0.000 3.067 227 T HA 0.160 4.511 4.350 0.000 0.000 0.257 227 T C 0.612 175.239 174.700 -0.122 0.000 1.105 227 T CA 0.010 62.123 62.100 0.021 0.000 1.104 227 T CB -0.313 68.555 68.868 0.001 0.000 0.925 227 T HN 0.009 nan 8.240 nan 0.000 0.498 228 V N 4.436 124.261 119.914 -0.148 0.000 2.425 228 V HA 0.243 4.363 4.120 0.000 0.000 0.276 228 V C 1.292 177.335 176.094 -0.084 0.000 1.017 228 V CA -0.051 62.184 62.300 -0.110 0.000 1.062 228 V CB -0.383 31.436 31.823 -0.008 0.000 0.997 228 V HN 0.748 nan 8.190 nan 0.000 0.476 229 T N 1.969 116.482 114.554 -0.069 0.000 2.788 229 T HA 0.248 4.599 4.350 0.000 0.000 0.280 229 T C 1.127 175.799 174.700 -0.045 0.000 0.984 229 T CA -0.504 61.556 62.100 -0.068 0.000 0.972 229 T CB 0.981 69.816 68.868 -0.055 0.000 1.039 229 T HN 0.668 nan 8.240 nan 0.000 0.530 230 E N 0.647 120.819 120.200 -0.047 0.000 2.077 230 E HA -0.224 4.126 4.350 0.000 0.000 0.193 230 E C 2.074 178.670 176.600 -0.007 0.000 0.989 230 E CA 1.077 57.462 56.400 -0.024 0.000 0.800 230 E CB -0.328 29.358 29.700 -0.024 0.000 0.746 230 E HN 0.749 nan 8.360 nan 0.000 0.452 231 N N 1.616 120.307 118.700 -0.015 0.000 2.104 231 N HA -0.194 4.546 4.740 0.000 0.000 0.190 231 N C 1.250 176.767 175.510 0.012 0.000 1.024 231 N CA 1.415 54.461 53.050 -0.006 0.000 0.853 231 N CB -0.031 38.441 38.487 -0.025 0.000 1.008 231 N HN 0.048 nan 8.380 nan 0.000 0.424 232 D N 1.058 121.466 120.400 0.013 0.000 2.092 232 D HA -0.127 4.513 4.640 0.000 0.000 0.193 232 D C 2.125 178.441 176.300 0.027 0.000 0.994 232 D CA 0.980 55.002 54.000 0.038 0.000 0.828 232 D CB -0.394 40.426 40.800 0.034 0.000 0.963 232 D HN 0.426 nan 8.370 nan 0.000 0.450 233 I N 0.649 121.236 120.570 0.028 0.000 2.361 233 I HA -0.216 3.954 4.170 0.000 0.000 0.251 233 I C 2.482 178.623 176.117 0.039 0.000 1.133 233 I CA 0.986 62.312 61.300 0.044 0.000 1.413 233 I CB -0.102 37.943 38.000 0.074 0.000 1.073 233 I HN -0.085 nan 8.210 nan 0.000 0.424 234 R N -0.128 120.390 120.500 0.029 0.000 2.119 234 R HA -0.013 4.327 4.340 0.000 0.000 0.222 234 R C 2.312 178.609 176.300 -0.005 0.000 1.088 234 R CA 0.819 56.933 56.100 0.023 0.000 0.984 234 R CB -0.219 30.094 30.300 0.021 0.000 0.884 234 R HN 0.227 nan 8.270 nan 0.000 0.447 235 V N 1.454 121.365 119.914 -0.006 0.000 2.453 235 V HA -0.210 3.910 4.120 0.000 0.000 0.247 235 V C 2.382 178.412 176.094 -0.107 0.000 1.048 235 V CA 1.722 64.011 62.300 -0.018 0.000 1.049 235 V CB -0.331 31.523 31.823 0.052 0.000 0.672 235 V HN 0.389 nan 8.190 nan 0.000 0.457 236 E N 0.315 120.431 120.200 -0.140 0.000 2.038 236 E HA -0.301 4.049 4.350 0.000 0.000 0.195 236 E C 2.288 178.547 176.600 -0.568 0.000 1.000 236 E CA 1.669 57.866 56.400 -0.338 0.000 0.803 236 E CB -0.281 29.277 29.700 -0.236 0.000 0.750 236 E HN 0.579 nan 8.360 nan 0.000 0.448 237 E N 0.678 120.723 120.200 -0.258 0.000 2.085 237 E HA -0.208 4.143 4.350 0.000 0.000 0.194 237 E C 2.168 178.729 176.600 -0.065 0.000 0.994 237 E CA 1.650 58.013 56.400 -0.062 0.000 0.801 237 E CB -0.246 29.524 29.700 0.116 0.000 0.743 237 E HN 0.355 nan 8.360 nan 0.000 0.453 238 S N 0.055 115.708 115.700 -0.077 0.000 2.419 238 S HA -0.103 4.367 4.470 0.000 0.000 0.233 238 S C 2.175 176.731 174.600 -0.073 0.000 1.016 238 S CA 0.951 59.125 58.200 -0.044 0.000 0.974 238 S CB -0.472 62.709 63.200 -0.033 0.000 0.786 238 S HN 0.315 nan 8.310 nan 0.000 0.492 239 I N -0.212 120.251 120.570 -0.179 0.000 2.333 239 I HA -0.073 4.097 4.170 0.000 0.000 0.246 239 I C 2.167 178.234 176.117 -0.083 0.000 1.106 239 I CA 1.068 62.266 61.300 -0.170 0.000 1.411 239 I CB -0.484 37.365 38.000 -0.252 0.000 1.082 239 I HN 0.235 nan 8.210 nan 0.000 0.420 240 Y N 1.097 121.390 120.300 -0.012 0.000 2.207 240 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 240 Y C 2.548 178.448 175.900 0.001 0.000 1.156 240 Y CA 0.676 58.771 58.100 -0.009 0.000 1.182 240 Y CB -0.982 37.483 38.460 0.009 0.000 0.979 240 Y HN 0.207 nan 8.280 nan 0.000 0.521 241 Q N -1.102 118.787 119.800 0.148 0.000 2.561 241 Q HA -0.105 4.235 4.340 0.000 0.000 0.217 241 Q C 2.051 178.083 176.000 0.054 0.000 0.980 241 Q CA 0.611 56.468 55.803 0.090 0.000 0.927 241 Q CB -0.768 28.007 28.738 0.063 0.000 0.980 241 Q HN 0.523 nan 8.270 nan 0.000 0.525 242 C N -0.478 118.848 119.300 0.044 0.000 2.495 242 C HA 0.053 4.513 4.460 0.000 0.000 0.275 242 C C 1.461 176.467 174.990 0.026 0.000 1.392 242 C CA -0.755 58.277 59.018 0.023 0.000 1.766 242 C CB -0.454 27.289 27.740 0.004 0.000 1.933 242 C HN 0.407 nan 8.230 nan 0.000 0.519 243 C N 1.543 120.868 119.300 0.041 0.000 2.639 243 C HA 0.130 4.590 4.460 0.000 0.000 0.360 243 C C 0.632 175.640 174.990 0.030 0.000 1.351 243 C CA -0.381 58.656 59.018 0.032 0.000 2.408 243 C CB -0.194 27.569 27.740 0.038 0.000 2.517 243 C HN 0.495 nan 8.230 nan 0.000 0.696 244 D N 1.440 121.854 120.400 0.022 0.000 2.374 244 D HA 0.332 4.972 4.640 0.000 0.000 0.240 244 D C -0.847 175.471 176.300 0.029 0.000 1.229 244 D CA 0.255 54.269 54.000 0.023 0.000 0.895 244 D CB 0.064 40.874 40.800 0.017 0.000 1.046 244 D HN 0.399 nan 8.370 nan 0.000 0.498 245 L N 2.545 123.790 121.223 0.037 0.000 2.346 245 L HA 0.521 4.861 4.340 0.000 0.000 0.276 245 L C 0.623 177.523 176.870 0.050 0.000 1.006 245 L CA -1.168 53.700 54.840 0.047 0.000 0.817 245 L CB 1.871 43.964 42.059 0.057 0.000 1.272 245 L HN 0.310 nan 8.230 nan 0.000 0.421 246 A N 3.988 126.843 122.820 0.059 0.000 2.540 246 A HA 0.246 4.566 4.320 0.000 0.000 0.239 246 A C -1.542 176.086 177.584 0.072 0.000 1.061 246 A CA -0.788 51.286 52.037 0.063 0.000 0.758 246 A CB -0.140 18.903 19.000 0.071 0.000 0.991 246 A HN 0.668 nan 8.150 nan 0.000 0.502 247 P HA -0.262 nan 4.420 nan 0.000 0.222 247 P C 1.012 178.350 177.300 0.062 0.000 1.159 247 P CA 2.249 65.381 63.100 0.053 0.000 0.920 247 P CB 0.127 31.855 31.700 0.046 0.000 0.793 248 E N -1.498 118.767 120.200 0.108 0.000 2.274 248 E HA -0.049 4.301 4.350 0.000 0.000 0.194 248 E C 2.019 178.709 176.600 0.149 0.000 0.996 248 E CA 0.771 57.255 56.400 0.139 0.000 0.840 248 E CB -0.342 29.545 29.700 0.311 0.000 0.772 248 E HN 0.213 nan 8.360 nan 0.000 0.491 249 A N 1.753 124.680 122.820 0.178 0.000 1.873 249 A HA -0.162 4.158 4.320 0.000 0.000 0.215 249 A C 2.053 179.684 177.584 0.077 0.000 1.186 249 A CA 0.966 53.108 52.037 0.174 0.000 0.616 249 A CB -0.287 18.802 19.000 0.149 0.000 0.823 249 A HN 0.065 nan 8.150 nan 0.000 0.442 250 R N -0.970 119.565 120.500 0.059 0.000 2.096 250 R HA -0.224 4.116 4.340 0.000 0.000 0.240 250 R C 2.431 178.731 176.300 0.001 0.000 1.139 250 R CA 1.794 57.917 56.100 0.038 0.000 0.952 250 R CB -0.381 29.939 30.300 0.033 0.000 0.854 250 R HN 0.575 nan 8.270 nan 0.000 0.436 251 Q N 0.617 120.397 119.800 -0.033 0.000 2.167 251 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 251 Q C 1.866 177.764 176.000 -0.171 0.000 0.970 251 Q CA 1.881 57.630 55.803 -0.092 0.000 0.855 251 Q CB -0.151 28.523 28.738 -0.107 0.000 0.911 251 Q HN 0.363 nan 8.270 nan 0.000 0.438 252 A N -0.182 122.496 122.820 -0.236 0.000 1.872 252 A HA -0.048 4.272 4.320 0.000 0.000 0.214 252 A C 2.119 179.614 177.584 -0.149 0.000 1.187 252 A CA 1.143 52.964 52.037 -0.360 0.000 0.614 252 A CB -0.597 18.041 19.000 -0.603 0.000 0.826 252 A HN 0.413 nan 8.150 nan 0.000 0.442 253 I N -0.157 120.393 120.570 -0.033 0.000 2.179 253 I HA -0.293 3.877 4.170 0.000 0.000 0.242 253 I C 2.535 178.687 176.117 0.058 0.000 1.088 253 I CA 1.946 63.280 61.300 0.057 0.000 1.357 253 I CB -0.215 37.847 38.000 0.102 0.000 1.051 253 I HN 0.394 nan 8.210 nan 0.000 0.409 254 K N 0.507 120.921 120.400 0.023 0.000 2.009 254 K HA -0.258 4.062 4.320 0.000 0.000 0.210 254 K C 2.376 178.963 176.600 -0.021 0.000 1.049 254 K CA 2.153 58.451 56.287 0.017 0.000 0.929 254 K CB -0.238 32.259 32.500 -0.005 0.000 0.714 254 K HN 0.153 nan 8.250 nan 0.000 0.440 255 S N 0.587 116.241 115.700 -0.077 0.000 2.359 255 S HA -0.107 4.363 4.470 0.000 0.000 0.224 255 S C 1.994 176.509 174.600 -0.141 0.000 1.035 255 S CA 1.243 59.376 58.200 -0.113 0.000 1.018 255 S CB -0.288 62.812 63.200 -0.167 0.000 0.876 255 S HN 0.377 nan 8.310 nan 0.000 0.448 256 L N 0.624 121.741 121.223 -0.178 0.000 2.083 256 L HA -0.116 4.225 4.340 0.000 0.000 0.209 256 L C 2.735 179.362 176.870 -0.405 0.000 1.083 256 L CA 1.566 56.195 54.840 -0.352 0.000 0.752 256 L CB -1.003 40.828 42.059 -0.380 0.000 0.899 256 L HN 0.374 nan 8.230 nan 0.000 0.433 257 T N -0.986 113.527 114.554 -0.067 0.000 2.643 257 T HA -0.159 4.191 4.350 0.000 0.000 0.264 257 T C 1.790 176.505 174.700 0.024 0.000 1.045 257 T CA 1.197 63.374 62.100 0.128 0.000 1.155 257 T CB -0.092 68.896 68.868 0.199 0.000 0.863 257 T HN 0.254 nan 8.240 nan 0.000 0.420 258 E N 1.066 121.261 120.200 -0.008 0.000 2.110 258 E HA -0.045 4.305 4.350 0.000 0.000 0.193 258 E C 2.464 179.040 176.600 -0.039 0.000 0.988 258 E CA 0.988 57.379 56.400 -0.015 0.000 0.804 258 E CB -0.168 29.523 29.700 -0.016 0.000 0.745 258 E HN 0.452 nan 8.360 nan 0.000 0.458 259 R N -0.391 120.059 120.500 -0.083 0.000 2.100 259 R HA 0.049 4.389 4.340 0.000 0.000 0.220 259 R C 2.246 178.483 176.300 -0.105 0.000 1.091 259 R CA 0.609 56.660 56.100 -0.081 0.000 0.986 259 R CB -0.121 30.125 30.300 -0.091 0.000 0.888 259 R HN 0.106 nan 8.270 nan 0.000 0.444 260 L N -1.219 119.891 121.223 -0.187 0.000 2.435 260 L HA 0.131 4.471 4.340 0.000 0.000 0.195 260 L C 1.735 178.556 176.870 -0.082 0.000 1.072 260 L CA 0.986 55.709 54.840 -0.196 0.000 0.833 260 L CB -0.379 41.488 42.059 -0.318 0.000 1.081 260 L HN -0.108 nan 8.230 nan 0.000 0.485 261 Y N -0.306 120.000 120.300 0.011 0.000 2.224 261 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 261 Y C 2.482 178.377 175.900 -0.009 0.000 1.146 261 Y CA 1.040 59.152 58.100 0.020 0.000 1.182 261 Y CB -0.900 37.596 38.460 0.060 0.000 0.983 261 Y HN 0.148 nan 8.280 nan 0.000 0.524 262 I N -1.068 119.573 120.570 0.117 0.000 2.286 262 I HA -0.006 4.164 4.170 0.000 0.000 0.248 262 I C 1.406 177.505 176.117 -0.031 0.000 1.115 262 I CA 1.709 63.035 61.300 0.042 0.000 1.392 262 I CB -0.610 37.408 38.000 0.030 0.000 1.065 262 I HN 0.269 nan 8.210 nan 0.000 0.418 263 G N -2.211 106.544 108.800 -0.076 0.000 2.333 263 G HA2 0.509 4.469 3.960 0.000 0.000 0.288 263 G HA3 0.509 4.469 3.960 0.000 0.000 0.288 263 G C -0.655 174.053 174.900 -0.320 0.000 1.286 263 G CA -0.169 44.795 45.100 -0.226 0.000 0.865 263 G HN 0.640 nan 8.290 nan 0.000 0.506 264 G N -1.147 107.205 108.800 -0.746 0.000 2.337 264 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 264 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 264 G C -3.445 170.916 174.900 -0.899 0.000 1.335 264 G CA 0.205 44.885 45.100 -0.700 0.000 0.875 264 G HN 0.893 nan 8.290 nan 0.000 0.579 265 P HA 0.403 nan 4.420 nan 0.000 0.276 265 P C -0.424 176.818 177.300 -0.096 0.000 1.230 265 P CA -0.050 63.026 63.100 -0.041 0.000 0.776 265 P CB 1.108 32.876 31.700 0.112 0.000 0.888 266 L N 3.343 124.525 121.223 -0.068 0.000 2.272 266 L HA 0.400 4.740 4.340 0.000 0.000 0.289 266 L C 0.695 177.559 176.870 -0.010 0.000 1.032 266 L CA -0.184 54.624 54.840 -0.054 0.000 0.810 266 L CB 1.150 43.178 42.059 -0.052 0.000 1.205 266 L HN 0.299 nan 8.230 nan 0.000 0.422 267 T N 1.675 116.206 114.554 -0.039 0.000 2.829 267 T HA 0.320 4.670 4.350 0.000 0.000 0.280 267 T C -0.094 174.588 174.700 -0.029 0.000 0.999 267 T CA -0.849 61.235 62.100 -0.026 0.000 0.983 267 T CB 1.465 70.304 68.868 -0.049 0.000 0.968 267 T HN 0.635 nan 8.240 nan 0.000 0.446 268 N N 0.732 119.435 118.700 0.005 0.000 2.364 268 N HA 0.122 4.862 4.740 0.000 0.000 0.264 268 N C 1.384 176.891 175.510 -0.005 0.000 1.263 268 N CA -0.363 52.694 53.050 0.011 0.000 0.959 268 N CB 0.118 38.625 38.487 0.034 0.000 1.204 268 N HN 0.449 nan 8.380 nan 0.000 0.550 269 S N -1.174 114.532 115.700 0.011 0.000 2.447 269 S HA -0.075 4.395 4.470 0.000 0.000 0.233 269 S C 0.874 175.476 174.600 0.003 0.000 1.006 269 S CA 0.557 58.764 58.200 0.012 0.000 0.957 269 S CB -0.343 62.877 63.200 0.034 0.000 0.773 269 S HN 0.560 nan 8.310 nan 0.000 0.507 270 K N 1.391 121.795 120.400 0.006 0.000 2.589 270 K HA 0.229 4.550 4.320 0.000 0.000 0.204 270 K C 1.300 177.898 176.600 -0.004 0.000 1.029 270 K CA 0.507 56.796 56.287 0.003 0.000 1.177 270 K CB -0.738 31.768 32.500 0.009 0.000 0.902 270 K HN 0.569 nan 8.250 nan 0.000 0.501 271 G N 1.521 110.313 108.800 -0.013 0.000 2.186 271 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 271 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 271 G C 0.112 175.008 174.900 -0.007 0.000 0.982 271 G CA 0.460 45.547 45.100 -0.020 0.000 0.670 271 G HN 0.480 nan 8.290 nan 0.000 0.533 272 Q N 0.067 119.870 119.800 0.004 0.000 2.259 272 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 272 Q C 0.318 176.334 176.000 0.028 0.000 0.914 272 Q CA -0.694 55.120 55.803 0.018 0.000 0.904 272 Q CB 0.478 29.231 28.738 0.025 0.000 1.213 272 Q HN 0.349 nan 8.270 nan 0.000 0.428 273 N N 2.810 121.532 118.700 0.036 0.000 2.401 273 N HA 0.011 4.751 4.740 0.000 0.000 0.255 273 N C -0.000 175.558 175.510 0.081 0.000 1.110 273 N CA -0.196 52.883 53.050 0.049 0.000 0.949 273 N CB 0.622 39.137 38.487 0.046 0.000 1.110 273 N HN 0.642 nan 8.380 nan 0.000 0.490 274 C N 2.871 122.232 119.300 0.102 0.000 2.486 274 C HA 0.309 4.769 4.460 0.000 0.000 0.279 274 C C 1.382 176.504 174.990 0.219 0.000 1.302 274 C CA 0.983 60.114 59.018 0.190 0.000 1.720 274 C CB -0.892 26.993 27.740 0.240 0.000 2.030 274 C HN 0.916 nan 8.230 nan 0.000 0.490 275 G N -2.561 106.286 108.800 0.079 0.000 2.360 275 G HA2 0.377 4.337 3.960 0.000 0.000 0.276 275 G HA3 0.377 4.337 3.960 0.000 0.000 0.276 275 G C -2.217 172.682 174.900 -0.002 0.000 1.256 275 G CA -0.310 44.780 45.100 -0.018 0.000 0.890 275 G HN 0.004 nan 8.290 nan 0.000 0.486 276 Y N 0.695 120.849 120.300 -0.243 0.000 2.462 276 Y HA 0.780 5.330 4.550 0.000 0.000 0.346 276 Y C 0.089 175.853 175.900 -0.226 0.000 0.976 276 Y CA -0.958 57.032 58.100 -0.184 0.000 1.044 276 Y CB 2.085 40.458 38.460 -0.146 0.000 1.230 276 Y HN 0.583 nan 8.280 nan 0.000 0.455 277 R N 4.849 124.967 120.500 -0.636 0.000 2.295 277 R HA 0.452 4.792 4.340 0.000 0.000 0.324 277 R C -0.443 175.540 176.300 -0.528 0.000 0.968 277 R CA -0.486 55.282 56.100 -0.553 0.000 0.837 277 R CB 0.705 30.792 30.300 -0.355 0.000 1.133 277 R HN 0.885 nan 8.270 nan 0.000 0.450 278 R N 2.999 123.214 120.500 -0.476 0.000 2.613 278 R HA 0.193 4.533 4.340 0.000 0.000 0.361 278 R C -0.286 175.837 176.300 -0.295 0.000 1.072 278 R CA -0.193 55.740 56.100 -0.277 0.000 1.089 278 R CB 0.290 30.489 30.300 -0.167 0.000 1.343 278 R HN 0.709 nan 8.270 nan 0.000 0.571 279 C N -2.101 116.977 119.300 -0.370 0.000 3.321 279 C HA 0.550 5.010 4.460 0.000 0.000 0.363 279 C C -0.187 174.727 174.990 -0.127 0.000 1.705 279 C CA -1.564 57.303 59.018 -0.251 0.000 1.298 279 C CB 1.200 28.747 27.740 -0.321 0.000 2.086 279 C HN 0.358 nan 8.230 nan 0.000 0.438 280 R N 1.115 121.599 120.500 -0.026 0.000 2.458 280 R HA 0.467 4.808 4.340 0.000 0.000 0.303 280 R C 0.194 176.556 176.300 0.102 0.000 1.013 280 R CA 0.793 56.931 56.100 0.062 0.000 1.026 280 R CB 0.067 30.437 30.300 0.117 0.000 0.948 280 R HN 1.089 nan 8.270 nan 0.000 0.417 281 A N 3.443 126.334 122.820 0.119 0.000 2.409 281 A HA 0.155 4.475 4.320 0.000 0.000 0.262 281 A C 0.940 178.623 177.584 0.165 0.000 1.113 281 A CA 0.041 52.170 52.037 0.153 0.000 0.790 281 A CB 0.618 19.716 19.000 0.164 0.000 1.046 281 A HN 0.983 nan 8.150 nan 0.000 0.496 282 S N 1.694 117.504 115.700 0.183 0.000 2.603 282 S HA 0.173 4.643 4.470 0.000 0.000 0.220 282 S C 0.959 175.656 174.600 0.161 0.000 0.967 282 S CA 0.530 58.830 58.200 0.167 0.000 0.920 282 S CB 0.073 63.379 63.200 0.175 0.000 0.773 282 S HN 1.279 nan 8.310 nan 0.000 0.529 283 G N 1.491 110.409 108.800 0.197 0.000 4.331 283 G HA2 0.517 4.477 3.960 0.000 0.000 0.299 283 G HA3 0.517 4.477 3.960 0.000 0.000 0.299 283 G C -0.122 174.910 174.900 0.222 0.000 1.158 283 G CA -0.068 45.160 45.100 0.214 0.000 0.916 283 G HN 0.550 nan 8.290 nan 0.000 0.553 284 V N -2.467 117.563 119.914 0.194 0.000 3.113 284 V HA 0.592 4.712 4.120 0.000 0.000 0.316 284 V C 1.302 177.488 176.094 0.153 0.000 1.125 284 V CA -0.984 61.458 62.300 0.236 0.000 1.026 284 V CB 1.741 33.796 31.823 0.385 0.000 1.080 284 V HN 0.057 nan 8.190 nan 0.000 0.444 285 L N 1.639 122.966 121.223 0.174 0.000 2.362 285 L HA 0.037 4.377 4.340 0.000 0.000 0.219 285 L C 1.988 178.865 176.870 0.013 0.000 1.134 285 L CA 2.622 57.537 54.840 0.126 0.000 0.807 285 L CB -0.417 41.749 42.059 0.178 0.000 0.927 285 L HN 1.077 nan 8.230 nan 0.000 0.447 286 T N -6.417 108.060 114.554 -0.129 0.000 3.069 286 T HA -0.003 4.347 4.350 0.000 0.000 0.252 286 T C 1.670 176.277 174.700 -0.155 0.000 1.053 286 T CA 0.590 62.551 62.100 -0.232 0.000 0.964 286 T CB -0.399 68.159 68.868 -0.516 0.000 1.005 286 T HN 0.278 nan 8.240 nan 0.000 0.532 287 T N 1.485 115.986 114.554 -0.089 0.000 2.720 287 T HA -0.181 4.169 4.350 0.000 0.000 0.268 287 T C 2.140 176.837 174.700 -0.004 0.000 1.037 287 T CA 2.180 64.271 62.100 -0.015 0.000 1.144 287 T CB -0.756 68.138 68.868 0.044 0.000 0.864 287 T HN 0.494 nan 8.240 nan 0.000 0.444 288 S N -0.749 114.921 115.700 -0.049 0.000 2.345 288 S HA -0.114 4.356 4.470 0.000 0.000 0.219 288 S C 2.528 177.102 174.600 -0.043 0.000 1.031 288 S CA 1.499 59.646 58.200 -0.089 0.000 0.984 288 S CB -1.199 61.848 63.200 -0.255 0.000 0.874 288 S HN 0.768 nan 8.310 nan 0.000 0.451 289 C N 1.474 120.731 119.300 -0.072 0.000 2.429 289 C HA 0.100 4.560 4.460 0.000 0.000 0.277 289 C C 2.817 177.839 174.990 0.053 0.000 1.262 289 C CA 1.165 60.173 59.018 -0.017 0.000 1.733 289 C CB -1.869 25.834 27.740 -0.062 0.000 2.010 289 C HN 0.721 nan 8.230 nan 0.000 0.483 290 G N 0.473 109.309 108.800 0.060 0.000 2.421 290 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 290 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 290 G C 1.512 176.481 174.900 0.115 0.000 1.171 290 G CA 1.032 46.181 45.100 0.081 0.000 0.775 290 G HN 0.592 nan 8.290 nan 0.000 0.543 291 N N 0.395 119.165 118.700 0.118 0.000 2.223 291 N HA -0.072 4.668 4.740 0.000 0.000 0.185 291 N C 2.349 177.905 175.510 0.076 0.000 1.016 291 N CA 1.504 54.639 53.050 0.142 0.000 0.863 291 N CB -0.581 37.905 38.487 -0.002 0.000 0.983 291 N HN 0.251 nan 8.380 nan 0.000 0.429 292 T N 1.521 116.132 114.554 0.094 0.000 2.737 292 T HA 0.024 4.374 4.350 0.000 0.000 0.265 292 T C 2.151 176.942 174.700 0.151 0.000 1.038 292 T CA 0.653 62.836 62.100 0.138 0.000 1.144 292 T CB -0.262 68.762 68.868 0.259 0.000 0.866 292 T HN 0.111 nan 8.240 nan 0.000 0.434 293 L N 0.662 121.945 121.223 0.099 0.000 2.017 293 L HA -0.126 4.214 4.340 0.000 0.000 0.208 293 L C 2.956 179.921 176.870 0.158 0.000 1.073 293 L CA 1.241 56.128 54.840 0.078 0.000 0.745 293 L CB -1.098 40.949 42.059 -0.019 0.000 0.894 293 L HN 0.265 nan 8.230 nan 0.000 0.432 294 T N -1.218 113.439 114.554 0.173 0.000 2.674 294 T HA -0.253 4.097 4.350 0.000 0.000 0.265 294 T C 2.051 176.946 174.700 0.325 0.000 1.039 294 T CA 1.591 63.827 62.100 0.226 0.000 1.150 294 T CB -0.484 68.549 68.868 0.276 0.000 0.864 294 T HN 0.482 nan 8.240 nan 0.000 0.427 295 C N 0.697 120.257 119.300 0.433 0.000 2.413 295 C HA -0.138 4.322 4.460 0.000 0.000 0.276 295 C C 2.420 177.585 174.990 0.291 0.000 1.236 295 C CA 0.879 60.158 59.018 0.435 0.000 1.735 295 C CB -1.444 26.402 27.740 0.176 0.000 2.031 295 C HN 0.669 nan 8.230 nan 0.000 0.474 296 Y N 0.899 121.269 120.300 0.116 0.000 2.181 296 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 296 Y C 2.150 178.064 175.900 0.024 0.000 1.146 296 Y CA 2.012 60.155 58.100 0.071 0.000 1.164 296 Y CB -0.540 37.950 38.460 0.049 0.000 0.982 296 Y HN 0.346 nan 8.280 nan 0.000 0.515 297 L N 1.156 122.441 121.223 0.104 0.000 1.994 297 L HA -0.182 4.158 4.340 0.000 0.000 0.208 297 L C 2.130 178.865 176.870 -0.225 0.000 1.071 297 L CA 1.959 56.719 54.840 -0.133 0.000 0.745 297 L CB -0.904 41.059 42.059 -0.160 0.000 0.892 297 L HN 0.150 nan 8.230 nan 0.000 0.431 298 K N -0.297 120.061 120.400 -0.070 0.000 2.002 298 K HA -0.123 4.197 4.320 0.000 0.000 0.209 298 K C 2.098 178.693 176.600 -0.009 0.000 1.048 298 K CA 1.472 57.737 56.287 -0.036 0.000 0.930 298 K CB -0.584 32.003 32.500 0.145 0.000 0.714 298 K HN 0.477 nan 8.250 nan 0.000 0.438 299 A N 1.545 124.374 122.820 0.014 0.000 1.883 299 A HA -0.193 4.127 4.320 0.000 0.000 0.217 299 A C 2.301 179.901 177.584 0.027 0.000 1.186 299 A CA 2.134 54.200 52.037 0.049 0.000 0.624 299 A CB -0.701 18.404 19.000 0.175 0.000 0.822 299 A HN 0.227 nan 8.150 nan 0.000 0.444 300 S N -0.217 115.386 115.700 -0.162 0.000 2.399 300 S HA -0.024 4.446 4.470 0.000 0.000 0.231 300 S C 2.203 176.738 174.600 -0.108 0.000 1.022 300 S CA 1.162 59.235 58.200 -0.211 0.000 0.983 300 S CB -0.396 62.500 63.200 -0.507 0.000 0.803 300 S HN 0.806 nan 8.310 nan 0.000 0.480 301 A N 1.382 124.143 122.820 -0.099 0.000 1.929 301 A HA 0.304 4.625 4.320 0.000 0.000 0.216 301 A C 2.324 179.940 177.584 0.054 0.000 1.176 301 A CA 1.331 53.367 52.037 -0.001 0.000 0.628 301 A CB -0.914 18.067 19.000 -0.031 0.000 0.816 301 A HN 0.494 nan 8.150 nan 0.000 0.444 302 A N -1.032 121.816 122.820 0.046 0.000 1.969 302 A HA -0.132 4.189 4.320 0.000 0.000 0.218 302 A C 2.230 179.803 177.584 -0.019 0.000 1.169 302 A CA 1.533 53.449 52.037 -0.202 0.000 0.635 302 A CB -1.187 17.269 19.000 -0.907 0.000 0.810 302 A HN 0.569 nan 8.150 nan 0.000 0.445 303 C N -0.801 118.598 119.300 0.166 0.000 2.432 303 C HA -0.100 4.360 4.460 0.000 0.000 0.277 303 C C 2.857 177.866 174.990 0.031 0.000 1.249 303 C CA 1.160 60.322 59.018 0.241 0.000 1.725 303 C CB -1.240 26.598 27.740 0.163 0.000 2.028 303 C HN 0.610 nan 8.230 nan 0.000 0.477 304 R N 0.953 121.381 120.500 -0.121 0.000 2.120 304 R HA -0.080 4.260 4.340 0.000 0.000 0.234 304 R C 2.118 178.119 176.300 -0.497 0.000 1.123 304 R CA 1.416 57.326 56.100 -0.317 0.000 0.975 304 R CB -0.439 29.601 30.300 -0.433 0.000 0.866 304 R HN 0.527 nan 8.270 nan 0.000 0.446 305 A N 0.199 122.759 122.820 -0.433 0.000 2.248 305 A HA 0.167 4.487 4.320 0.000 0.000 0.210 305 A C 1.286 178.831 177.584 -0.065 0.000 1.174 305 A CA 1.358 53.260 52.037 -0.225 0.000 0.750 305 A CB -0.108 18.823 19.000 -0.114 0.000 0.780 305 A HN 0.414 nan 8.150 nan 0.000 0.478 306 A N -0.978 121.822 122.820 -0.034 0.000 2.043 306 A HA 0.547 4.867 4.320 0.000 0.000 0.183 306 A C -0.318 177.278 177.584 0.019 0.000 1.568 306 A CA -0.297 51.752 52.037 0.020 0.000 1.796 306 A CB -0.149 18.894 19.000 0.072 0.000 1.908 306 A HN 0.074 nan 8.150 nan 0.000 0.851 307 K N 0.769 121.192 120.400 0.038 0.000 2.526 307 K HA 0.010 4.330 4.320 0.000 0.000 0.267 307 K C 0.013 176.621 176.600 0.014 0.000 1.009 307 K CA 0.982 57.285 56.287 0.026 0.000 1.120 307 K CB -0.425 32.097 32.500 0.038 0.000 0.797 307 K HN 0.698 nan 8.250 nan 0.000 0.476 308 L N 0.391 121.620 121.223 0.010 0.000 3.202 308 L HA 0.244 4.584 4.340 0.000 0.000 0.278 308 L C 0.346 177.218 176.870 0.002 0.000 1.268 308 L CA -0.110 54.735 54.840 0.009 0.000 1.034 308 L CB -0.244 41.821 42.059 0.010 0.000 1.407 308 L HN 0.577 nan 8.230 nan 0.000 0.581 309 Q N -0.407 119.393 119.800 0.000 0.000 3.067 309 Q HA 0.498 4.838 4.340 0.000 0.000 0.200 309 Q C -1.140 174.851 176.000 -0.014 0.000 1.068 309 Q CA -0.725 55.071 55.803 -0.011 0.000 0.800 309 Q CB 0.376 29.104 28.738 -0.017 0.000 2.832 309 Q HN 0.241 nan 8.270 nan 0.000 0.405 310 D N 0.432 120.814 120.400 -0.029 0.000 2.456 310 D HA 0.325 4.965 4.640 0.000 0.000 0.287 310 D C -1.014 175.265 176.300 -0.036 0.000 1.186 310 D CA -0.325 53.657 54.000 -0.029 0.000 0.916 310 D CB 0.571 41.346 40.800 -0.041 0.000 1.029 310 D HN 0.363 nan 8.370 nan 0.000 0.498 311 C N 1.212 120.502 119.300 -0.016 0.000 2.657 311 C HA 0.412 4.872 4.460 0.000 0.000 0.420 311 C C 0.760 175.749 174.990 -0.003 0.000 1.323 311 C CA 0.171 59.179 59.018 -0.017 0.000 1.894 311 C CB -0.016 27.727 27.740 0.006 0.000 2.681 311 C HN 0.494 nan 8.230 nan 0.000 0.613 312 T N 5.097 119.644 114.554 -0.011 0.000 2.949 312 T HA 0.503 4.853 4.350 0.000 0.000 0.300 312 T C -0.486 174.251 174.700 0.062 0.000 0.988 312 T CA -0.298 61.834 62.100 0.052 0.000 0.993 312 T CB 0.860 69.736 68.868 0.013 0.000 0.984 312 T HN 0.659 nan 8.240 nan 0.000 0.442 313 M N 2.736 122.412 119.600 0.126 0.000 2.644 313 M HA 0.846 5.326 4.480 0.000 0.000 0.316 313 M C -1.377 175.034 176.300 0.186 0.000 1.200 313 M CA -1.366 53.996 55.300 0.104 0.000 0.944 313 M CB 1.657 34.303 32.600 0.078 0.000 1.691 313 M HN 0.317 nan 8.290 nan 0.000 0.471 314 L N 2.021 123.315 121.223 0.119 0.000 2.406 314 L HA 0.764 5.104 4.340 0.000 0.000 0.272 314 L C -1.571 175.308 176.870 0.016 0.000 0.980 314 L CA -0.500 54.391 54.840 0.084 0.000 0.831 314 L CB 2.172 44.289 42.059 0.097 0.000 1.253 314 L HN 0.660 nan 8.230 nan 0.000 0.406 315 V N 4.221 124.124 119.914 -0.017 0.000 2.656 315 V HA 0.600 4.720 4.120 0.000 0.000 0.307 315 V C -0.490 175.461 176.094 -0.239 0.000 1.051 315 V CA -0.746 61.529 62.300 -0.041 0.000 0.893 315 V CB 2.033 33.926 31.823 0.116 0.000 0.999 315 V HN 0.764 nan 8.190 nan 0.000 0.426 316 N N 3.414 121.952 118.700 -0.270 0.000 2.690 316 N HA 0.437 5.177 4.740 0.000 0.000 0.255 316 N C 0.618 176.109 175.510 -0.032 0.000 1.195 316 N CA 0.523 53.278 53.050 -0.491 0.000 0.790 316 N CB 2.005 40.040 38.487 -0.752 0.000 1.216 316 N HN 1.089 nan 8.380 nan 0.000 0.528 317 G N 3.119 112.011 108.800 0.153 0.000 2.596 317 G HA2 -0.389 3.571 3.960 0.000 0.000 0.304 317 G HA3 -0.389 3.571 3.960 0.000 0.000 0.304 317 G C 0.535 175.288 174.900 -0.244 0.000 1.189 317 G CA 0.876 45.987 45.100 0.020 0.000 0.986 317 G HN 0.605 nan 8.290 nan 0.000 0.548 318 D N 1.391 121.568 120.400 -0.372 0.000 2.349 318 D HA 0.086 4.726 4.640 0.000 0.000 0.224 318 D C 0.379 176.563 176.300 -0.193 0.000 1.029 318 D CA 0.830 54.455 54.000 -0.626 0.000 0.879 318 D CB -0.144 40.323 40.800 -0.556 0.000 0.906 318 D HN 0.426 nan 8.370 nan 0.000 0.528 319 D N 0.638 120.980 120.400 -0.097 0.000 2.295 319 D HA 0.274 4.914 4.640 0.000 0.000 0.248 319 D C -1.010 175.288 176.300 -0.004 0.000 1.154 319 D CA -0.517 53.468 54.000 -0.026 0.000 0.857 319 D CB 1.153 41.929 40.800 -0.040 0.000 1.117 319 D HN 0.036 nan 8.370 nan 0.000 0.468 320 L N 4.857 126.120 121.223 0.067 0.000 2.386 320 L HA 0.571 4.911 4.340 0.000 0.000 0.271 320 L C -1.589 175.290 176.870 0.015 0.000 0.993 320 L CA -0.732 54.158 54.840 0.082 0.000 0.819 320 L CB 1.926 44.114 42.059 0.215 0.000 1.294 320 L HN 0.152 nan 8.230 nan 0.000 0.414 321 V N 5.850 125.724 119.914 -0.067 0.000 2.777 321 V HA 0.790 4.910 4.120 0.000 0.000 0.306 321 V C -1.820 174.116 176.094 -0.264 0.000 1.112 321 V CA -0.244 61.942 62.300 -0.189 0.000 0.917 321 V CB 2.290 34.045 31.823 -0.113 0.000 1.018 321 V HN 0.851 nan 8.190 nan 0.000 0.426 322 V N 7.524 127.101 119.914 -0.563 0.000 2.709 322 V HA 0.731 4.851 4.120 0.000 0.000 0.308 322 V C -1.107 174.746 176.094 -0.402 0.000 1.062 322 V CA -0.423 61.591 62.300 -0.476 0.000 0.901 322 V CB 1.898 33.370 31.823 -0.585 0.000 1.003 322 V HN 0.820 nan 8.190 nan 0.000 0.425 323 I N 7.110 127.574 120.570 -0.177 0.000 2.406 323 I HA 0.715 4.885 4.170 0.000 0.000 0.290 323 I C 0.125 176.164 176.117 -0.130 0.000 0.999 323 I CA -0.378 60.858 61.300 -0.106 0.000 1.124 323 I CB 1.555 39.537 38.000 -0.029 0.000 1.289 323 I HN 1.041 nan 8.210 nan 0.000 0.441 324 C N 2.506 121.726 119.300 -0.132 0.000 3.307 324 C HA 0.582 5.042 4.460 0.000 0.000 0.350 324 C C -0.434 174.472 174.990 -0.141 0.000 1.549 324 C CA -0.912 58.043 59.018 -0.105 0.000 1.396 324 C CB 1.776 29.498 27.740 -0.030 0.000 1.970 324 C HN 0.602 nan 8.230 nan 0.000 0.441 325 E N 1.841 121.981 120.200 -0.099 0.000 2.259 325 E HA 0.290 4.640 4.350 0.000 0.000 0.281 325 E C 0.174 176.742 176.600 -0.054 0.000 1.037 325 E CA 0.527 56.868 56.400 -0.098 0.000 0.854 325 E CB 1.627 31.284 29.700 -0.072 0.000 1.051 325 E HN 0.718 nan 8.360 nan 0.000 0.409 326 S N 1.867 117.541 115.700 -0.043 0.000 2.579 326 S HA 0.285 4.755 4.470 0.000 0.000 0.275 326 S C 0.521 175.133 174.600 0.019 0.000 1.345 326 S CA 0.308 58.527 58.200 0.031 0.000 1.031 326 S CB 0.636 63.898 63.200 0.104 0.000 0.892 326 S HN 0.527 nan 8.310 nan 0.000 0.529 327 A N 2.601 125.443 122.820 0.037 0.000 2.545 327 A HA 0.662 4.982 4.320 0.000 0.000 0.263 327 A C 0.735 178.329 177.584 0.016 0.000 1.202 327 A CA 0.319 52.366 52.037 0.017 0.000 0.959 327 A CB -0.470 18.538 19.000 0.014 0.000 1.124 327 A HN 1.809 nan 8.150 nan 0.000 0.543 328 G N -1.819 106.997 108.800 0.026 0.000 2.525 328 G HA2 0.087 4.047 3.960 0.000 0.000 0.685 328 G HA3 0.087 4.047 3.960 0.000 0.000 0.685 328 G C 0.321 175.234 174.900 0.023 0.000 1.285 328 G CA -0.105 44.995 45.100 0.001 0.000 0.849 328 G HN 0.222 nan 8.290 nan 0.000 0.653 329 T N 0.114 114.655 114.554 -0.022 0.000 2.652 329 T HA -0.200 4.150 4.350 0.000 0.000 0.267 329 T C 2.333 177.064 174.700 0.052 0.000 1.039 329 T CA 2.454 64.562 62.100 0.013 0.000 1.153 329 T CB -0.215 68.614 68.868 -0.065 0.000 0.863 329 T HN 0.622 nan 8.240 nan 0.000 0.428 330 Q N 0.161 119.974 119.800 0.021 0.000 2.230 330 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 330 Q C 2.228 178.240 176.000 0.020 0.000 0.963 330 Q CA 0.921 56.736 55.803 0.020 0.000 0.866 330 Q CB 0.135 28.878 28.738 0.008 0.000 0.931 330 Q HN 0.551 nan 8.270 nan 0.000 0.452 331 E N -0.135 120.078 120.200 0.021 0.000 2.170 331 E HA -0.137 4.213 4.350 0.000 0.000 0.191 331 E C 0.932 177.544 176.600 0.019 0.000 0.981 331 E CA 0.786 57.196 56.400 0.016 0.000 0.830 331 E CB -0.132 29.576 29.700 0.013 0.000 0.775 331 E HN 0.386 nan 8.360 nan 0.000 0.470 332 D N 1.723 122.149 120.400 0.043 0.000 2.178 332 D HA -0.006 4.634 4.640 0.000 0.000 0.202 332 D C 1.892 178.188 176.300 -0.008 0.000 0.974 332 D CA 1.566 55.589 54.000 0.039 0.000 0.841 332 D CB -0.163 40.716 40.800 0.132 0.000 0.953 332 D HN 0.265 nan 8.370 nan 0.000 0.478 333 A N 0.821 123.651 122.820 0.017 0.000 1.930 333 A HA 0.036 4.356 4.320 0.000 0.000 0.217 333 A C 2.256 179.826 177.584 -0.024 0.000 1.175 333 A CA 1.809 53.842 52.037 -0.006 0.000 0.627 333 A CB -0.491 18.521 19.000 0.019 0.000 0.815 333 A HN 0.220 nan 8.150 nan 0.000 0.443 334 A N -0.655 122.158 122.820 -0.011 0.000 1.968 334 A HA 0.023 4.343 4.320 0.000 0.000 0.217 334 A C 2.357 179.931 177.584 -0.017 0.000 1.169 334 A CA 1.753 53.784 52.037 -0.010 0.000 0.638 334 A CB -0.616 18.383 19.000 -0.002 0.000 0.812 334 A HN 0.425 nan 8.150 nan 0.000 0.446 335 S N -0.365 115.318 115.700 -0.029 0.000 2.402 335 S HA -0.055 4.415 4.470 0.000 0.000 0.229 335 S C 1.598 176.160 174.600 -0.063 0.000 1.021 335 S CA 1.149 59.330 58.200 -0.031 0.000 0.974 335 S CB -0.254 62.925 63.200 -0.035 0.000 0.800 335 S HN 0.383 nan 8.310 nan 0.000 0.484 336 L N 1.149 122.282 121.223 -0.149 0.000 2.395 336 L HA 0.145 4.485 4.340 0.000 0.000 0.218 336 L C 2.387 179.230 176.870 -0.046 0.000 1.130 336 L CA 1.054 55.747 54.840 -0.245 0.000 0.826 336 L CB -0.262 41.570 42.059 -0.379 0.000 0.941 336 L HN 0.136 nan 8.230 nan 0.000 0.451 337 R N -1.299 119.190 120.500 -0.019 0.000 2.062 337 R HA -0.050 4.290 4.340 0.000 0.000 0.229 337 R C 2.149 178.463 176.300 0.024 0.000 1.128 337 R CA 1.306 57.413 56.100 0.012 0.000 0.960 337 R CB -0.374 29.926 30.300 0.000 0.000 0.855 337 R HN 0.178 nan 8.270 nan 0.000 0.432 338 V N 0.989 120.914 119.914 0.018 0.000 2.295 338 V HA -0.259 3.861 4.120 0.000 0.000 0.246 338 V C 2.020 178.116 176.094 0.002 0.000 1.049 338 V CA 1.783 64.086 62.300 0.004 0.000 1.024 338 V CB -0.630 31.198 31.823 0.009 0.000 0.648 338 V HN 0.222 nan 8.190 nan 0.000 0.447 339 F N 1.623 121.508 119.950 -0.107 0.000 2.065 339 F HA -0.277 4.250 4.527 0.000 0.000 0.298 339 F C 2.481 178.197 175.800 -0.140 0.000 1.112 339 F CA 2.502 60.426 58.000 -0.126 0.000 1.212 339 F CB -0.636 38.269 39.000 -0.158 0.000 0.975 339 F HN 0.131 nan 8.300 nan 0.000 0.476 340 T N -0.253 114.365 114.554 0.107 0.000 2.788 340 T HA -0.208 4.142 4.350 0.000 0.000 0.268 340 T C 1.713 176.390 174.700 -0.037 0.000 1.044 340 T CA 1.718 63.877 62.100 0.098 0.000 1.139 340 T CB -0.374 68.644 68.868 0.251 0.000 0.867 340 T HN 0.405 nan 8.240 nan 0.000 0.454 341 E N 0.566 120.726 120.200 -0.065 0.000 2.204 341 E HA 0.010 4.360 4.350 0.000 0.000 0.194 341 E C 2.397 178.871 176.600 -0.210 0.000 0.989 341 E CA 0.724 57.064 56.400 -0.099 0.000 0.824 341 E CB -0.097 29.560 29.700 -0.071 0.000 0.756 341 E HN 0.503 nan 8.360 nan 0.000 0.477 342 A N 0.897 123.529 122.820 -0.314 0.000 1.855 342 A HA -0.114 4.206 4.320 0.000 0.000 0.213 342 A C 2.085 179.279 177.584 -0.649 0.000 1.195 342 A CA 0.795 52.510 52.037 -0.536 0.000 0.610 342 A CB -0.190 18.511 19.000 -0.498 0.000 0.837 342 A HN 0.098 nan 8.150 nan 0.000 0.444 343 M N 0.243 119.547 119.600 -0.494 0.000 2.149 343 M HA -0.123 4.357 4.480 0.000 0.000 0.261 343 M C 2.095 178.327 176.300 -0.112 0.000 1.064 343 M CA 1.982 57.114 55.300 -0.281 0.000 1.102 343 M CB -1.887 30.468 32.600 -0.408 0.000 1.369 343 M HN 0.455 nan 8.290 nan 0.000 0.408 344 T N -0.494 113.994 114.554 -0.109 0.000 2.821 344 T HA -0.111 4.239 4.350 0.000 0.000 0.267 344 T C 2.032 176.682 174.700 -0.084 0.000 1.046 344 T CA 1.146 63.222 62.100 -0.040 0.000 1.139 344 T CB -0.135 68.719 68.868 -0.023 0.000 0.871 344 T HN 0.326 nan 8.240 nan 0.000 0.454 345 R N 0.071 120.451 120.500 -0.199 0.000 2.073 345 R HA -0.007 4.333 4.340 0.000 0.000 0.234 345 R C 1.678 177.901 176.300 -0.127 0.000 1.134 345 R CA 1.356 57.332 56.100 -0.208 0.000 0.952 345 R CB -0.318 29.780 30.300 -0.336 0.000 0.850 345 R HN 0.536 nan 8.270 nan 0.000 0.433 346 Y N -0.302 119.954 120.300 -0.074 0.000 2.584 346 Y HA 0.024 4.574 4.550 0.000 0.000 0.317 346 Y C 0.694 176.554 175.900 -0.066 0.000 1.208 346 Y CA -0.147 57.902 58.100 -0.084 0.000 1.299 346 Y CB 0.297 38.736 38.460 -0.034 0.000 1.047 346 Y HN 0.018 nan 8.280 nan 0.000 0.506 347 S N 0.319 116.059 115.700 0.067 0.000 4.044 347 S HA -0.135 4.335 4.470 0.000 0.000 0.371 347 S C -0.053 174.559 174.600 0.020 0.000 0.977 347 S CA 0.344 58.568 58.200 0.040 0.000 1.092 347 S CB -1.356 61.853 63.200 0.015 0.000 0.845 347 S HN 0.652 nan 8.310 nan 0.000 0.496 348 A N 1.464 124.318 122.820 0.056 0.000 3.339 348 A HA 0.516 4.836 4.320 0.000 0.000 0.219 348 A C -2.277 175.436 177.584 0.217 0.000 0.974 348 A CA -0.527 51.566 52.037 0.093 0.000 1.050 348 A CB 0.731 19.804 19.000 0.122 0.000 1.271 348 A HN 0.424 nan 8.150 nan 0.000 0.565 349 P HA 0.253 nan 4.420 nan 0.000 0.269 349 P C -2.844 174.546 177.300 0.149 0.000 1.217 349 P CA -0.596 62.590 63.100 0.143 0.000 0.783 349 P CB 0.182 31.909 31.700 0.044 0.000 0.898 350 P HA 0.144 nan 4.420 nan 0.000 0.276 350 P C 0.765 178.014 177.300 -0.084 0.000 1.244 350 P CA 0.027 63.059 63.100 -0.113 0.000 0.801 350 P CB 0.474 32.107 31.700 -0.112 0.000 1.006 351 G N 0.561 109.288 108.800 -0.121 0.000 2.618 351 G HA2 0.055 4.015 3.960 0.000 0.000 0.222 351 G HA3 0.055 4.015 3.960 0.000 0.000 0.222 351 G C -0.233 174.624 174.900 -0.072 0.000 1.520 351 G CA 0.055 45.113 45.100 -0.069 0.000 0.930 351 G HN 0.462 nan 8.290 nan 0.000 0.547 352 D N 1.540 121.892 120.400 -0.080 0.000 2.283 352 D HA 0.382 5.022 4.640 0.000 0.000 0.248 352 D C -2.523 173.732 176.300 -0.075 0.000 1.072 352 D CA -1.022 52.942 54.000 -0.059 0.000 0.929 352 D CB 1.429 42.203 40.800 -0.042 0.000 1.182 352 D HN -0.005 nan 8.370 nan 0.000 0.433 353 P HA 0.201 nan 4.420 nan 0.000 0.281 353 P C -2.320 174.984 177.300 0.007 0.000 1.252 353 P CA -1.165 61.930 63.100 -0.008 0.000 0.778 353 P CB -0.034 31.672 31.700 0.010 0.000 0.895 354 P HA -0.027 nan 4.420 nan 0.000 0.265 354 P C -0.715 176.596 177.300 0.018 0.000 1.187 354 P CA 0.392 63.548 63.100 0.094 0.000 0.766 354 P CB 0.723 32.544 31.700 0.202 0.000 0.820 355 Q N 3.344 123.170 119.800 0.044 0.000 2.325 355 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 355 Q C -2.327 173.682 176.000 0.015 0.000 1.020 355 Q CA -2.388 53.425 55.803 0.017 0.000 0.785 355 Q CB 1.973 30.728 28.738 0.028 0.000 1.259 355 Q HN 0.354 nan 8.270 nan 0.000 0.452 356 P HA 0.011 nan 4.420 nan 0.000 0.266 356 P C -0.788 176.405 177.300 -0.179 0.000 1.195 356 P CA 0.142 63.175 63.100 -0.112 0.000 0.768 356 P CB 1.036 32.685 31.700 -0.085 0.000 0.838 357 E N 1.178 121.172 120.200 -0.343 0.000 2.343 357 E HA 0.429 4.779 4.350 0.000 0.000 0.270 357 E C -1.019 175.293 176.600 -0.480 0.000 0.895 357 E CA -0.557 55.690 56.400 -0.256 0.000 0.767 357 E CB 1.189 30.847 29.700 -0.069 0.000 1.248 357 E HN 0.344 nan 8.360 nan 0.000 0.440 358 Y N -0.213 120.211 120.300 0.207 0.000 2.672 358 Y HA 0.322 4.873 4.550 0.000 0.000 0.252 358 Y C -0.200 175.879 175.900 0.299 0.000 1.132 358 Y CA -0.551 57.747 58.100 0.331 0.000 1.228 358 Y CB 1.258 39.835 38.460 0.195 0.000 1.310 358 Y HN 0.280 nan 8.280 nan 0.000 0.549 359 D N 0.961 121.434 120.400 0.122 0.000 2.454 359 D HA 0.125 4.765 4.640 0.000 0.000 0.247 359 D C 0.785 176.818 176.300 -0.444 0.000 1.129 359 D CA -0.261 53.685 54.000 -0.089 0.000 0.877 359 D CB 1.589 42.378 40.800 -0.018 0.000 1.082 359 D HN 0.137 nan 8.370 nan 0.000 0.537 360 L N 4.296 124.910 121.223 -1.014 0.000 2.137 360 L HA -0.131 4.209 4.340 0.000 0.000 0.213 360 L C 1.769 178.310 176.870 -0.549 0.000 1.085 360 L CA 2.063 56.196 54.840 -1.178 0.000 0.760 360 L CB -0.345 40.792 42.059 -1.538 0.000 0.893 360 L HN 0.599 nan 8.230 nan 0.000 0.434 361 E N -1.344 118.636 120.200 -0.366 0.000 2.274 361 E HA -0.183 4.167 4.350 0.000 0.000 0.194 361 E C 1.819 178.321 176.600 -0.163 0.000 0.996 361 E CA 0.547 56.817 56.400 -0.217 0.000 0.840 361 E CB -0.041 29.572 29.700 -0.146 0.000 0.772 361 E HN 0.437 nan 8.360 nan 0.000 0.491 362 L N 1.018 122.146 121.223 -0.160 0.000 2.554 362 L HA 0.198 4.538 4.340 0.000 0.000 0.226 362 L C 0.499 177.309 176.870 -0.100 0.000 1.137 362 L CA 0.591 55.372 54.840 -0.098 0.000 0.863 362 L CB 0.029 42.052 42.059 -0.060 0.000 0.985 362 L HN 0.187 nan 8.230 nan 0.000 0.451 363 I N -0.740 119.739 120.570 -0.153 0.000 2.428 363 I HA 0.135 4.305 4.170 0.000 0.000 0.289 363 I C 0.423 176.484 176.117 -0.093 0.000 1.019 363 I CA -0.071 61.155 61.300 -0.123 0.000 1.351 363 I CB 1.311 39.207 38.000 -0.173 0.000 1.412 363 I HN -0.029 nan 8.210 nan 0.000 0.513 364 T N 4.697 119.219 114.554 -0.054 0.000 2.890 364 T HA 0.526 4.876 4.350 0.000 0.000 0.295 364 T C -0.614 174.077 174.700 -0.016 0.000 0.993 364 T CA -0.547 61.534 62.100 -0.031 0.000 0.979 364 T CB 0.614 69.472 68.868 -0.018 0.000 0.967 364 T HN 0.664 nan 8.240 nan 0.000 0.441 365 S N 2.654 118.347 115.700 -0.012 0.000 2.526 365 S HA 0.551 5.021 4.470 0.000 0.000 0.293 365 S C 0.255 174.864 174.600 0.015 0.000 1.092 365 S CA -0.751 57.445 58.200 -0.007 0.000 0.980 365 S CB 0.674 63.855 63.200 -0.032 0.000 1.048 365 S HN 1.199 nan 8.310 nan 0.000 0.483 366 C N 1.884 121.196 119.300 0.020 0.000 4.300 366 C HA -0.157 4.303 4.460 0.000 0.000 0.304 366 C C 1.340 176.392 174.990 0.102 0.000 1.367 366 C CA 0.542 59.591 59.018 0.051 0.000 2.032 366 C CB -3.308 24.452 27.740 0.034 0.000 1.285 366 C HN 1.497 nan 8.230 nan 0.000 0.737 367 S N -1.617 114.131 115.700 0.080 0.000 3.257 367 S HA -0.241 4.229 4.470 0.000 0.000 0.300 367 S C 0.430 175.086 174.600 0.094 0.000 1.275 367 S CA 1.617 59.868 58.200 0.084 0.000 1.023 367 S CB -1.218 62.049 63.200 0.113 0.000 1.180 367 S HN 1.904 nan 8.310 nan 0.000 0.660 368 S N 0.492 116.254 115.700 0.104 0.000 2.705 368 S HA 0.823 5.293 4.470 0.000 0.000 0.280 368 S C -1.040 173.594 174.600 0.056 0.000 1.174 368 S CA -0.591 57.681 58.200 0.120 0.000 0.823 368 S CB 1.842 65.225 63.200 0.305 0.000 1.162 368 S HN 0.541 nan 8.310 nan 0.000 0.487 369 N N -1.030 117.694 118.700 0.040 0.000 2.610 369 N HA 0.446 5.186 4.740 0.000 0.000 0.264 369 N C -1.601 173.858 175.510 -0.086 0.000 1.348 369 N CA -0.656 52.371 53.050 -0.038 0.000 0.819 369 N CB 1.451 39.899 38.487 -0.066 0.000 1.521 369 N HN 0.490 nan 8.380 nan 0.000 0.497 370 V N 0.334 120.165 119.914 -0.138 0.000 2.649 370 V HA 0.505 4.625 4.120 0.000 0.000 0.292 370 V C 0.426 176.374 176.094 -0.243 0.000 1.055 370 V CA -0.042 62.150 62.300 -0.180 0.000 1.023 370 V CB 0.991 32.722 31.823 -0.154 0.000 0.992 370 V HN 0.852 nan 8.190 nan 0.000 0.480 371 S N 2.757 118.201 115.700 -0.427 0.000 2.651 371 S HA 0.799 5.269 4.470 0.000 0.000 0.279 371 S C -1.263 173.102 174.600 -0.393 0.000 1.148 371 S CA -0.521 57.419 58.200 -0.433 0.000 0.837 371 S CB 2.081 64.966 63.200 -0.526 0.000 1.138 371 S HN 0.435 nan 8.310 nan 0.000 0.478 372 V N 1.662 121.446 119.914 -0.218 0.000 2.555 372 V HA 0.965 5.085 4.120 0.000 0.000 0.302 372 V C 0.384 176.345 176.094 -0.223 0.000 1.038 372 V CA -0.190 61.934 62.300 -0.293 0.000 0.887 372 V CB 0.791 32.360 31.823 -0.424 0.000 0.991 372 V HN 1.127 nan 8.190 nan 0.000 0.434 373 A N 3.098 125.671 122.820 -0.412 0.000 2.566 373 A HA 0.930 5.250 4.320 0.000 0.000 0.291 373 A C -1.383 175.659 177.584 -0.903 0.000 1.278 373 A CA -0.624 51.003 52.037 -0.684 0.000 0.711 373 A CB 1.612 20.075 19.000 -0.895 0.000 1.332 373 A HN 0.926 nan 8.150 nan 0.000 0.478 374 H N 0.124 118.845 119.070 -0.583 0.000 2.679 374 H HA 0.430 4.986 4.556 0.000 0.000 0.360 374 H C -0.801 174.175 175.328 -0.587 0.000 1.105 374 H CA -0.475 55.258 56.048 -0.526 0.000 1.196 374 H CB 1.556 31.021 29.762 -0.494 0.000 1.636 374 H HN 0.817 nan 8.280 nan 0.000 0.531 375 D N 1.730 122.025 120.400 -0.175 0.000 2.433 375 D HA 0.125 4.765 4.640 0.000 0.000 0.255 375 D C 1.175 177.525 176.300 0.083 0.000 1.226 375 D CA -0.117 53.832 54.000 -0.085 0.000 1.015 375 D CB 1.078 41.853 40.800 -0.042 0.000 1.091 375 D HN 0.559 nan 8.370 nan 0.000 0.527 376 A N 0.583 123.483 122.820 0.134 0.000 1.903 376 A HA -0.248 4.072 4.320 0.000 0.000 0.219 376 A C 2.244 179.911 177.584 0.138 0.000 1.191 376 A CA 3.167 55.307 52.037 0.171 0.000 0.638 376 A CB -1.278 17.780 19.000 0.096 0.000 0.823 376 A HN 0.712 nan 8.150 nan 0.000 0.451 377 S N -1.922 113.829 115.700 0.084 0.000 2.547 377 S HA 0.303 4.773 4.470 0.000 0.000 0.235 377 S C 1.520 176.153 174.600 0.056 0.000 0.980 377 S CA 1.241 59.474 58.200 0.055 0.000 0.941 377 S CB -0.448 62.773 63.200 0.035 0.000 0.763 377 S HN 2.075 nan 8.310 nan 0.000 0.532 378 G N 0.918 109.775 108.800 0.094 0.000 2.176 378 G HA2 -0.291 3.669 3.960 0.000 0.000 0.232 378 G HA3 -0.291 3.669 3.960 0.000 0.000 0.232 378 G C -0.019 174.899 174.900 0.030 0.000 0.986 378 G CA 0.167 45.293 45.100 0.044 0.000 0.643 378 G HN 0.807 nan 8.290 nan 0.000 0.522 379 K N 0.855 121.289 120.400 0.056 0.000 2.295 379 K HA 0.466 4.786 4.320 0.000 0.000 0.270 379 K C 0.686 177.344 176.600 0.097 0.000 1.011 379 K CA -0.612 55.715 56.287 0.067 0.000 0.953 379 K CB 0.319 32.835 32.500 0.028 0.000 0.956 379 K HN 0.240 nan 8.250 nan 0.000 0.477 380 R N 2.252 122.797 120.500 0.074 0.000 2.401 380 R HA 0.157 4.497 4.340 0.000 0.000 0.299 380 R C -0.931 175.204 176.300 -0.274 0.000 1.064 380 R CA -0.320 55.679 56.100 -0.169 0.000 1.000 380 R CB 0.830 31.017 30.300 -0.188 0.000 0.973 380 R HN 0.325 nan 8.270 nan 0.000 0.438 381 V N 5.160 124.835 119.914 -0.398 0.000 2.540 381 V HA 0.299 4.419 4.120 0.000 0.000 0.302 381 V C -0.899 174.999 176.094 -0.327 0.000 1.035 381 V CA -0.851 61.285 62.300 -0.272 0.000 0.873 381 V CB 1.495 33.204 31.823 -0.190 0.000 0.992 381 V HN 0.593 nan 8.190 nan 0.000 0.428 382 Y N 4.862 125.154 120.300 -0.014 0.000 2.334 382 Y HA 0.699 5.249 4.550 0.000 0.000 0.328 382 Y C -0.068 175.880 175.900 0.081 0.000 1.130 382 Y CA -0.371 57.719 58.100 -0.016 0.000 1.163 382 Y CB 1.423 39.838 38.460 -0.076 0.000 1.207 382 Y HN 0.727 nan 8.280 nan 0.000 0.471 383 Y N -0.485 119.851 120.300 0.060 0.000 2.638 383 Y HA 0.620 5.170 4.550 0.000 0.000 0.335 383 Y C -2.062 173.884 175.900 0.076 0.000 1.155 383 Y CA -1.925 56.199 58.100 0.039 0.000 1.046 383 Y CB 0.870 39.320 38.460 -0.016 0.000 1.303 383 Y HN 0.480 nan 8.280 nan 0.000 0.460 384 L N 2.911 124.221 121.223 0.145 0.000 2.265 384 L HA 0.464 4.804 4.340 0.000 0.000 0.288 384 L C 0.216 177.312 176.870 0.377 0.000 1.058 384 L CA -0.073 54.854 54.840 0.145 0.000 0.809 384 L CB 1.473 43.636 42.059 0.172 0.000 1.179 384 L HN 1.046 nan 8.230 nan 0.000 0.429 385 T N 4.664 119.345 114.554 0.211 0.000 2.768 385 T HA 0.653 5.003 4.350 0.000 0.000 0.268 385 T C -0.701 174.119 174.700 0.201 0.000 0.969 385 T CA -0.535 61.758 62.100 0.323 0.000 1.008 385 T CB 1.676 70.697 68.868 0.256 0.000 1.371 385 T HN 0.674 nan 8.240 nan 0.000 0.587 386 R N 0.540 121.105 120.500 0.109 0.000 2.765 386 R HA 0.166 4.506 4.340 0.000 0.000 0.277 386 R C -2.101 174.066 176.300 -0.223 0.000 1.028 386 R CA -0.546 55.498 56.100 -0.093 0.000 0.860 386 R CB 1.102 31.179 30.300 -0.372 0.000 1.270 386 R HN 0.761 nan 8.270 nan 0.000 0.484 387 D N 3.616 123.871 120.400 -0.240 0.000 2.371 387 D HA 0.101 4.741 4.640 0.000 0.000 0.256 387 D C -1.468 174.504 176.300 -0.547 0.000 1.193 387 D CA -1.479 52.333 54.000 -0.314 0.000 0.881 387 D CB 1.461 42.153 40.800 -0.181 0.000 1.143 387 D HN 0.277 nan 8.370 nan 0.000 0.473 388 P HA -0.059 nan 4.420 nan 0.000 0.242 388 P C 1.067 178.032 177.300 -0.559 0.000 1.197 388 P CA 0.316 62.728 63.100 -1.147 0.000 0.765 388 P CB 0.306 31.111 31.700 -1.492 0.000 0.936 389 T N 0.179 114.528 114.554 -0.342 0.000 2.580 389 T HA -0.155 4.195 4.350 0.000 0.000 0.265 389 T C 1.847 176.472 174.700 -0.125 0.000 1.063 389 T CA 2.518 64.511 62.100 -0.177 0.000 1.170 389 T CB -1.383 67.427 68.868 -0.096 0.000 0.863 389 T HN 0.197 nan 8.240 nan 0.000 0.418 390 T N 2.424 116.919 114.554 -0.099 0.000 2.720 390 T HA -0.069 4.281 4.350 0.000 0.000 0.268 390 T C -0.529 174.129 174.700 -0.070 0.000 1.037 390 T CA 1.353 63.426 62.100 -0.045 0.000 1.144 390 T CB -1.283 67.596 68.868 0.017 0.000 0.864 390 T HN 0.355 nan 8.240 nan 0.000 0.444 391 P HA 0.037 nan 4.420 nan 0.000 0.218 391 P C 1.433 178.751 177.300 0.029 0.000 1.149 391 P CA 0.817 63.903 63.100 -0.024 0.000 0.817 391 P CB -0.166 31.497 31.700 -0.062 0.000 0.785 392 L N -1.504 119.691 121.223 -0.047 0.000 2.109 392 L HA -0.071 4.269 4.340 0.000 0.000 0.207 392 L C 2.428 179.328 176.870 0.049 0.000 1.086 392 L CA 1.239 56.080 54.840 0.003 0.000 0.760 392 L CB -1.105 40.913 42.059 -0.068 0.000 0.910 392 L HN -0.047 nan 8.230 nan 0.000 0.437 393 A N 0.588 123.425 122.820 0.029 0.000 1.858 393 A HA -0.202 4.119 4.320 0.000 0.000 0.216 393 A C 2.377 180.032 177.584 0.119 0.000 1.190 393 A CA 1.448 53.524 52.037 0.065 0.000 0.617 393 A CB -0.469 18.538 19.000 0.012 0.000 0.827 393 A HN 0.317 nan 8.150 nan 0.000 0.443 394 R N -0.438 120.101 120.500 0.065 0.000 2.120 394 R HA -0.059 4.281 4.340 0.000 0.000 0.234 394 R C 2.427 178.883 176.300 0.260 0.000 1.123 394 R CA 1.073 57.236 56.100 0.105 0.000 0.975 394 R CB -0.502 29.798 30.300 0.001 0.000 0.866 394 R HN 0.522 nan 8.270 nan 0.000 0.446 395 A N 1.709 124.692 122.820 0.272 0.000 1.877 395 A HA -0.121 4.199 4.320 0.000 0.000 0.216 395 A C 2.457 180.268 177.584 0.380 0.000 1.186 395 A CA 1.687 53.986 52.037 0.436 0.000 0.620 395 A CB -0.691 18.554 19.000 0.409 0.000 0.822 395 A HN 0.375 nan 8.150 nan 0.000 0.443 396 A N -1.224 121.730 122.820 0.223 0.000 1.883 396 A HA -0.227 4.093 4.320 0.000 0.000 0.217 396 A C 2.127 179.836 177.584 0.209 0.000 1.186 396 A CA 1.565 53.696 52.037 0.156 0.000 0.624 396 A CB -1.010 18.063 19.000 0.123 0.000 0.822 396 A HN 0.833 nan 8.150 nan 0.000 0.444 397 W N 0.909 122.269 121.300 0.100 0.000 2.333 397 W HA -0.191 4.469 4.660 0.000 0.000 0.316 397 W C 1.865 178.462 176.519 0.130 0.000 1.215 397 W CA 2.135 59.534 57.345 0.091 0.000 1.278 397 W CB -0.538 28.949 29.460 0.044 0.000 1.154 397 W HN 0.569 nan 8.180 nan 0.000 0.486 398 E N -0.923 119.557 120.200 0.466 0.000 2.265 398 E HA -0.171 4.179 4.350 0.000 0.000 0.196 398 E C 1.959 178.765 176.600 0.344 0.000 0.996 398 E CA 1.760 58.404 56.400 0.405 0.000 0.832 398 E CB -0.173 29.802 29.700 0.459 0.000 0.756 398 E HN 0.140 nan 8.360 nan 0.000 0.491 399 T N -0.046 114.696 114.554 0.313 0.000 2.978 399 T HA 0.032 4.382 4.350 0.000 0.000 0.262 399 T C 1.844 176.597 174.700 0.088 0.000 1.063 399 T CA 0.881 63.111 62.100 0.215 0.000 1.140 399 T CB 0.104 69.092 68.868 0.200 0.000 0.886 399 T HN 0.219 nan 8.240 nan 0.000 0.470 400 A N 0.816 123.642 122.820 0.011 0.000 1.935 400 A HA 0.266 4.587 4.320 0.000 0.000 0.214 400 A C 1.378 178.906 177.584 -0.093 0.000 1.178 400 A CA 0.430 52.414 52.037 -0.088 0.000 0.640 400 A CB 0.087 18.961 19.000 -0.210 0.000 0.825 400 A HN 0.304 nan 8.150 nan 0.000 0.447 401 R N -0.503 119.944 120.500 -0.089 0.000 2.686 401 R HA 0.270 4.610 4.340 0.000 0.000 0.283 401 R C -1.193 175.198 176.300 0.151 0.000 0.978 401 R CA -0.701 55.398 56.100 -0.000 0.000 0.897 401 R CB 0.755 30.998 30.300 -0.094 0.000 1.192 401 R HN 0.470 nan 8.270 nan 0.000 0.457 402 H N 2.839 121.962 119.070 0.089 0.000 2.899 402 H HA 0.102 4.659 4.556 0.000 0.000 0.303 402 H C -0.872 174.531 175.328 0.125 0.000 1.042 402 H CA 0.870 56.986 56.048 0.113 0.000 1.479 402 H CB 0.702 30.513 29.762 0.082 0.000 1.493 402 H HN 0.730 nan 8.280 nan 0.000 0.534 403 T N 2.695 117.279 114.554 0.050 0.000 2.924 403 T HA 0.316 4.666 4.350 0.000 0.000 0.291 403 T C -1.740 172.955 174.700 -0.007 0.000 1.045 403 T CA -1.626 60.532 62.100 0.095 0.000 1.015 403 T CB 2.226 71.161 68.868 0.113 0.000 1.103 403 T HN 0.398 nan 8.240 nan 0.000 0.496 404 P HA 0.175 nan 4.420 nan 0.000 0.224 404 P C -0.084 177.109 177.300 -0.179 0.000 1.157 404 P CA 0.250 63.285 63.100 -0.107 0.000 0.799 404 P CB 0.227 31.812 31.700 -0.191 0.000 0.809 405 V N 2.947 122.769 119.914 -0.153 0.000 2.443 405 V HA 0.226 4.346 4.120 0.000 0.000 0.293 405 V C -0.350 175.654 176.094 -0.149 0.000 1.021 405 V CA -0.911 61.292 62.300 -0.161 0.000 0.848 405 V CB 1.447 33.182 31.823 -0.148 0.000 0.998 405 V HN 0.202 nan 8.190 nan 0.000 0.424 406 N N 2.921 121.493 118.700 -0.212 0.000 2.469 406 N HA 0.135 4.875 4.740 0.000 0.000 0.253 406 N C 0.984 176.296 175.510 -0.331 0.000 0.970 406 N CA -0.124 52.781 53.050 -0.242 0.000 0.940 406 N CB 1.978 40.284 38.487 -0.300 0.000 1.128 406 N HN 0.570 nan 8.380 nan 0.000 0.503 407 S N 2.229 117.833 115.700 -0.159 0.000 2.442 407 S HA -0.152 4.318 4.470 0.000 0.000 0.236 407 S C 1.572 176.139 174.600 -0.055 0.000 1.007 407 S CA 0.111 58.256 58.200 -0.093 0.000 0.965 407 S CB -0.689 62.507 63.200 -0.007 0.000 0.773 407 S HN 0.867 nan 8.310 nan 0.000 0.504 408 W N 1.303 122.508 121.300 -0.158 0.000 2.358 408 W HA -0.021 4.639 4.660 0.000 0.000 0.303 408 W C 1.657 178.080 176.519 -0.159 0.000 1.208 408 W CA 0.408 57.621 57.345 -0.219 0.000 1.274 408 W CB -1.035 27.960 29.460 -0.774 0.000 1.138 408 W HN 0.350 nan 8.180 nan 0.000 0.515 409 L N 3.005 123.610 121.223 -1.031 0.000 2.083 409 L HA 0.105 4.445 4.340 0.000 0.000 0.209 409 L C 2.615 179.304 176.870 -0.302 0.000 1.083 409 L CA 2.723 57.032 54.840 -0.885 0.000 0.752 409 L CB -1.359 39.932 42.059 -1.281 0.000 0.899 409 L HN 0.075 nan 8.230 nan 0.000 0.433 410 G N -0.981 107.660 108.800 -0.267 0.000 2.408 410 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 410 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 410 G C 1.451 176.366 174.900 0.025 0.000 1.150 410 G CA 0.582 45.604 45.100 -0.129 0.000 0.776 410 G HN 0.420 nan 8.290 nan 0.000 0.542 411 N N 0.390 119.161 118.700 0.118 0.000 2.309 411 N HA 0.010 4.750 4.740 0.000 0.000 0.182 411 N C 2.121 177.781 175.510 0.250 0.000 1.018 411 N CA 0.486 53.720 53.050 0.307 0.000 0.876 411 N CB -0.029 38.708 38.487 0.416 0.000 0.972 411 N HN 0.330 nan 8.380 nan 0.000 0.434 412 I N 0.510 121.194 120.570 0.190 0.000 2.286 412 I HA -0.148 4.022 4.170 0.000 0.000 0.245 412 I C 1.980 178.169 176.117 0.120 0.000 1.104 412 I CA 0.619 62.016 61.300 0.162 0.000 1.397 412 I CB 0.019 38.183 38.000 0.273 0.000 1.072 412 I HN 0.001 nan 8.210 nan 0.000 0.417 413 I N -0.278 120.371 120.570 0.131 0.000 2.142 413 I HA -0.308 3.862 4.170 0.000 0.000 0.240 413 I C 2.415 178.667 176.117 0.224 0.000 1.078 413 I CA 1.249 62.663 61.300 0.189 0.000 1.343 413 I CB -0.213 37.886 38.000 0.165 0.000 1.046 413 I HN 0.190 nan 8.210 nan 0.000 0.405 414 M N -0.780 118.871 119.600 0.085 0.000 2.132 414 M HA -0.153 4.328 4.480 0.000 0.000 0.263 414 M C 1.355 177.496 176.300 -0.265 0.000 1.065 414 M CA 1.860 57.102 55.300 -0.097 0.000 1.122 414 M CB -0.934 31.508 32.600 -0.263 0.000 1.365 414 M HN 0.226 nan 8.290 nan 0.000 0.411 415 Y N -0.702 119.610 120.300 0.019 0.000 2.720 415 Y HA 0.428 4.978 4.550 0.000 0.000 0.277 415 Y C 1.822 177.478 175.900 -0.406 0.000 1.144 415 Y CA -0.230 57.764 58.100 -0.176 0.000 1.221 415 Y CB -0.468 37.826 38.460 -0.277 0.000 1.163 415 Y HN 0.183 nan 8.280 nan 0.000 0.537 416 A N 1.146 123.770 122.820 -0.326 0.000 1.927 416 A HA -0.205 4.116 4.320 0.000 0.000 0.220 416 A C -0.464 176.828 177.584 -0.487 0.000 1.185 416 A CA 1.774 53.559 52.037 -0.419 0.000 0.639 416 A CB -1.456 17.259 19.000 -0.473 0.000 0.820 416 A HN 0.294 nan 8.150 nan 0.000 0.451 417 P HA 0.010 nan 4.420 nan 0.000 0.230 417 P C 0.648 177.662 177.300 -0.476 0.000 1.158 417 P CA 1.274 64.086 63.100 -0.480 0.000 0.769 417 P CB -0.401 31.055 31.700 -0.407 0.000 0.807 418 T N -2.216 112.070 114.554 -0.447 0.000 2.913 418 T HA 0.155 4.506 4.350 0.000 0.000 0.297 418 T C 1.101 175.398 174.700 -0.671 0.000 1.029 418 T CA -0.701 61.079 62.100 -0.533 0.000 1.104 418 T CB 0.725 69.097 68.868 -0.827 0.000 0.964 418 T HN -0.107 nan 8.240 nan 0.000 0.532 419 L N 2.482 123.262 121.223 -0.738 0.000 2.131 419 L HA 0.085 4.425 4.340 0.000 0.000 0.210 419 L C 2.162 178.728 176.870 -0.506 0.000 1.092 419 L CA 1.252 55.605 54.840 -0.812 0.000 0.759 419 L CB -0.985 40.367 42.059 -1.178 0.000 0.903 419 L HN 0.895 nan 8.230 nan 0.000 0.435 420 W N -0.888 120.210 121.300 -0.337 0.000 2.523 420 W HA 0.268 4.928 4.660 0.000 0.000 0.278 420 W C 1.954 178.344 176.519 -0.215 0.000 1.236 420 W CA 0.503 57.681 57.345 -0.279 0.000 1.306 420 W CB -1.128 28.200 29.460 -0.220 0.000 1.101 420 W HN 0.302 nan 8.180 nan 0.000 0.577 421 A N 1.827 124.257 122.820 -0.651 0.000 1.970 421 A HA -0.045 4.275 4.320 0.000 0.000 0.216 421 A C 2.240 179.697 177.584 -0.212 0.000 1.170 421 A CA 1.168 52.959 52.037 -0.410 0.000 0.645 421 A CB -0.573 18.020 19.000 -0.678 0.000 0.816 421 A HN 0.270 nan 8.150 nan 0.000 0.447 422 R N -0.904 119.393 120.500 -0.339 0.000 2.066 422 R HA 0.137 4.477 4.340 0.000 0.000 0.224 422 R C 2.185 178.400 176.300 -0.142 0.000 1.122 422 R CA 1.456 57.401 56.100 -0.258 0.000 0.974 422 R CB -0.320 29.692 30.300 -0.481 0.000 0.871 422 R HN 0.467 nan 8.270 nan 0.000 0.435 423 M N -0.104 119.257 119.600 -0.399 0.000 2.236 423 M HA -0.013 4.468 4.480 0.000 0.000 0.266 423 M C 1.901 178.210 176.300 0.015 0.000 1.070 423 M CA 1.554 56.723 55.300 -0.219 0.000 1.137 423 M CB 0.029 32.369 32.600 -0.434 0.000 1.378 423 M HN 0.125 nan 8.290 nan 0.000 0.426 424 I N -0.989 119.433 120.570 -0.248 0.000 2.962 424 I HA -0.100 4.070 4.170 0.000 0.000 0.246 424 I C 2.007 178.011 176.117 -0.187 0.000 1.091 424 I CA 0.060 60.988 61.300 -0.620 0.000 1.469 424 I CB -0.265 37.262 38.000 -0.789 0.000 1.324 424 I HN 0.067 nan 8.210 nan 0.000 0.461 425 L N 0.638 121.899 121.223 0.062 0.000 1.990 425 L HA -0.228 4.112 4.340 0.000 0.000 0.213 425 L C 2.563 179.703 176.870 0.450 0.000 1.072 425 L CA 2.215 57.258 54.840 0.338 0.000 0.755 425 L CB -0.857 41.432 42.059 0.384 0.000 0.889 425 L HN 0.232 nan 8.230 nan 0.000 0.432 426 M N -1.898 117.938 119.600 0.394 0.000 2.086 426 M HA -0.202 4.278 4.480 0.000 0.000 0.261 426 M C 2.099 178.854 176.300 0.758 0.000 1.067 426 M CA 2.097 57.712 55.300 0.525 0.000 1.116 426 M CB -0.800 31.898 32.600 0.164 0.000 1.348 426 M HN 0.251 nan 8.290 nan 0.000 0.407 427 T N -0.978 114.013 114.554 0.728 0.000 2.674 427 T HA -0.224 4.127 4.350 0.000 0.000 0.265 427 T C 1.780 176.753 174.700 0.455 0.000 1.039 427 T CA 1.548 64.056 62.100 0.680 0.000 1.150 427 T CB -0.648 68.653 68.868 0.723 0.000 0.864 427 T HN 0.484 nan 8.240 nan 0.000 0.427 428 H N -0.106 119.114 119.070 0.250 0.000 2.321 428 H HA -0.051 4.505 4.556 0.000 0.000 0.300 428 H C 2.053 177.218 175.328 -0.272 0.000 1.087 428 H CA 1.531 57.582 56.048 0.005 0.000 1.319 428 H CB -0.284 29.354 29.762 -0.206 0.000 1.379 428 H HN 0.392 nan 8.280 nan 0.000 0.501 429 F N -0.442 119.393 119.950 -0.191 0.000 2.259 429 F HA -0.084 4.443 4.527 0.000 0.000 0.298 429 F C 2.273 177.862 175.800 -0.352 0.000 1.088 429 F CA 0.489 58.134 58.000 -0.590 0.000 1.358 429 F CB -0.350 37.845 39.000 -1.342 0.000 1.040 429 F HN 0.088 nan 8.300 nan 0.000 0.505 430 F N -0.581 119.417 119.950 0.080 0.000 2.325 430 F HA -0.160 4.367 4.527 0.000 0.000 0.299 430 F C 2.681 178.491 175.800 0.017 0.000 1.090 430 F CA 1.291 59.370 58.000 0.133 0.000 1.392 430 F CB -0.843 38.344 39.000 0.311 0.000 1.053 430 F HN -0.096 nan 8.300 nan 0.000 0.521 431 S N 0.336 116.092 115.700 0.093 0.000 2.348 431 S HA -0.154 4.316 4.470 0.000 0.000 0.221 431 S C 2.196 176.737 174.600 -0.100 0.000 1.033 431 S CA 1.280 59.469 58.200 -0.019 0.000 1.010 431 S CB -0.343 62.834 63.200 -0.038 0.000 0.891 431 S HN 0.139 nan 8.310 nan 0.000 0.442 432 I N 1.478 121.902 120.570 -0.243 0.000 2.099 432 I HA -0.119 4.051 4.170 0.000 0.000 0.239 432 I C 2.410 178.462 176.117 -0.108 0.000 1.066 432 I CA 1.105 62.264 61.300 -0.235 0.000 1.324 432 I CB -1.656 36.116 38.000 -0.380 0.000 1.037 432 I HN 0.318 nan 8.210 nan 0.000 0.401 433 L N -0.019 121.144 121.223 -0.101 0.000 1.997 433 L HA -0.253 4.087 4.340 0.000 0.000 0.216 433 L C 2.501 179.367 176.870 -0.007 0.000 1.074 433 L CA 1.623 56.435 54.840 -0.047 0.000 0.763 433 L CB -1.283 40.703 42.059 -0.121 0.000 0.890 433 L HN 0.170 nan 8.230 nan 0.000 0.434 434 L N -0.683 120.549 121.223 0.015 0.000 2.013 434 L HA -0.250 4.091 4.340 0.000 0.000 0.212 434 L C 2.566 179.446 176.870 0.016 0.000 1.073 434 L CA 2.175 57.040 54.840 0.042 0.000 0.753 434 L CB -1.239 40.856 42.059 0.060 0.000 0.890 434 L HN 0.306 nan 8.230 nan 0.000 0.432 435 A N -1.080 121.736 122.820 -0.007 0.000 1.873 435 A HA -0.293 4.028 4.320 0.000 0.000 0.218 435 A C 1.970 179.553 177.584 -0.001 0.000 1.193 435 A CA 2.128 54.157 52.037 -0.013 0.000 0.629 435 A CB -0.659 18.321 19.000 -0.034 0.000 0.826 435 A HN 0.689 nan 8.150 nan 0.000 0.447 436 Q N -0.519 119.283 119.800 0.003 0.000 2.322 436 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 436 Q C -0.713 175.304 176.000 0.027 0.000 0.923 436 Q CA 0.150 55.963 55.803 0.017 0.000 0.949 436 Q CB 0.321 29.075 28.738 0.026 0.000 1.039 436 Q HN 0.549 nan 8.270 nan 0.000 0.496 437 E N 0.564 120.781 120.200 0.027 0.000 2.320 437 E HA -0.214 4.136 4.350 0.000 0.000 0.234 437 E C -0.001 176.624 176.600 0.043 0.000 1.183 437 E CA 0.502 56.923 56.400 0.035 0.000 0.713 437 E CB -1.150 28.569 29.700 0.031 0.000 1.226 437 E HN 0.469 nan 8.360 nan 0.000 0.382 438 Q N -0.735 119.091 119.800 0.044 0.000 2.247 438 Q HA 0.156 4.496 4.340 0.000 0.000 0.211 438 Q C 1.855 177.886 176.000 0.052 0.000 0.861 438 Q CA -0.308 55.528 55.803 0.055 0.000 0.949 438 Q CB 0.306 29.084 28.738 0.067 0.000 1.115 438 Q HN 0.205 nan 8.270 nan 0.000 0.507 439 L N 1.204 122.455 121.223 0.048 0.000 1.997 439 L HA -0.233 4.107 4.340 0.000 0.000 0.216 439 L C 1.572 178.484 176.870 0.069 0.000 1.074 439 L CA 2.058 56.932 54.840 0.057 0.000 0.763 439 L CB -0.768 41.348 42.059 0.095 0.000 0.890 439 L HN 0.224 nan 8.230 nan 0.000 0.434 440 E N -0.914 119.327 120.200 0.069 0.000 2.511 440 E HA -0.063 4.288 4.350 0.000 0.000 0.196 440 E C 0.760 177.398 176.600 0.064 0.000 1.066 440 E CA 0.092 56.532 56.400 0.067 0.000 0.871 440 E CB -0.218 29.518 29.700 0.060 0.000 0.863 440 E HN 0.248 nan 8.360 nan 0.000 0.520 441 K N 1.868 122.307 120.400 0.065 0.000 2.378 441 K HA 0.273 4.593 4.320 0.000 0.000 0.288 441 K C -0.504 176.134 176.600 0.063 0.000 1.057 441 K CA -0.271 56.057 56.287 0.068 0.000 0.971 441 K CB 0.429 32.976 32.500 0.079 0.000 0.975 441 K HN 0.045 nan 8.250 nan 0.000 0.475 442 A N 5.908 128.765 122.820 0.061 0.000 2.491 442 A HA 0.226 4.546 4.320 0.000 0.000 0.261 442 A C -0.284 177.323 177.584 0.038 0.000 1.101 442 A CA -0.218 51.850 52.037 0.051 0.000 0.772 442 A CB 0.032 19.068 19.000 0.061 0.000 1.043 442 A HN 0.789 nan 8.150 nan 0.000 0.501 443 L N 1.929 123.147 121.223 -0.009 0.000 2.334 443 L HA 0.408 4.748 4.340 0.000 0.000 0.270 443 L C -0.530 176.291 176.870 -0.082 0.000 1.018 443 L CA -0.926 53.880 54.840 -0.056 0.000 0.811 443 L CB 1.635 43.607 42.059 -0.145 0.000 1.271 443 L HN 0.560 nan 8.230 nan 0.000 0.443 444 D N 0.810 121.161 120.400 -0.081 0.000 2.232 444 D HA 0.466 5.106 4.640 0.000 0.000 0.242 444 D C -0.654 175.544 176.300 -0.170 0.000 1.093 444 D CA -0.020 53.936 54.000 -0.073 0.000 0.845 444 D CB 1.137 41.934 40.800 -0.006 0.000 1.124 444 D HN 0.566 nan 8.370 nan 0.000 0.467 445 C N 1.376 120.571 119.300 -0.174 0.000 3.318 445 C HA 0.861 5.321 4.460 0.000 0.000 0.329 445 C C -1.393 173.507 174.990 -0.151 0.000 1.449 445 C CA -0.908 57.982 59.018 -0.213 0.000 1.397 445 C CB 1.259 28.820 27.740 -0.298 0.000 1.810 445 C HN 0.629 nan 8.230 nan 0.000 0.449 446 Q N 0.549 120.262 119.800 -0.145 0.000 2.389 446 Q HA 0.825 5.165 4.340 0.000 0.000 0.277 446 Q C -1.724 174.196 176.000 -0.134 0.000 1.082 446 Q CA -0.652 55.100 55.803 -0.085 0.000 0.810 446 Q CB 2.215 30.925 28.738 -0.048 0.000 1.374 446 Q HN 0.750 nan 8.270 nan 0.000 0.422 447 I N 2.091 122.573 120.570 -0.146 0.000 2.447 447 I HA 0.276 4.446 4.170 0.000 0.000 0.287 447 I C -0.694 175.412 176.117 -0.018 0.000 1.023 447 I CA -0.824 60.299 61.300 -0.295 0.000 1.083 447 I CB 0.980 38.460 38.000 -0.867 0.000 1.245 447 I HN 0.768 nan 8.210 nan 0.000 0.434 448 Y N 5.326 125.644 120.300 0.031 0.000 3.305 448 Y HA -0.320 4.231 4.550 0.000 0.000 0.212 448 Y C 1.585 177.493 175.900 0.013 0.000 1.248 448 Y CA 0.239 58.378 58.100 0.064 0.000 1.359 448 Y CB -1.141 37.371 38.460 0.088 0.000 1.407 448 Y HN 1.057 nan 8.280 nan 0.000 0.572 449 G N -1.458 107.445 108.800 0.170 0.000 2.253 449 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 449 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 449 G C 0.202 175.146 174.900 0.073 0.000 0.998 449 G CA 0.020 45.184 45.100 0.106 0.000 0.621 449 G HN 1.395 nan 8.290 nan 0.000 0.524 450 A N -0.567 122.303 122.820 0.084 0.000 2.304 450 A HA 0.678 4.998 4.320 0.000 0.000 0.301 450 A C 0.605 178.096 177.584 -0.156 0.000 1.132 450 A CA 0.405 52.361 52.037 -0.134 0.000 0.819 450 A CB 1.100 19.930 19.000 -0.284 0.000 1.094 450 A HN 1.462 nan 8.150 nan 0.000 0.492 451 C N 1.721 120.820 119.300 -0.335 0.000 2.401 451 C HA 0.793 5.253 4.460 0.000 0.000 0.365 451 C C -1.088 173.512 174.990 -0.650 0.000 1.250 451 C CA -0.287 58.563 59.018 -0.280 0.000 2.131 451 C CB -0.890 26.805 27.740 -0.074 0.000 2.445 451 C HN 0.653 nan 8.230 nan 0.000 0.550 452 Y N 2.100 122.130 120.300 -0.451 0.000 2.524 452 Y HA 0.394 4.944 4.550 0.000 0.000 0.347 452 Y C 0.323 176.024 175.900 -0.331 0.000 1.005 452 Y CA -0.523 57.287 58.100 -0.483 0.000 1.025 452 Y CB 1.821 39.953 38.460 -0.548 0.000 1.275 452 Y HN 0.531 nan 8.280 nan 0.000 0.460 453 S N 3.472 119.104 115.700 -0.114 0.000 2.404 453 S HA 0.592 5.062 4.470 0.000 0.000 0.309 453 S C -0.569 174.053 174.600 0.036 0.000 1.076 453 S CA -0.456 57.738 58.200 -0.010 0.000 1.095 453 S CB -0.404 62.823 63.200 0.045 0.000 0.972 453 S HN 0.380 nan 8.310 nan 0.000 0.484 454 I N 2.754 123.330 120.570 0.010 0.000 2.474 454 I HA 0.350 4.520 4.170 0.000 0.000 0.294 454 I C 0.253 176.387 176.117 0.030 0.000 1.005 454 I CA -0.604 60.722 61.300 0.044 0.000 1.113 454 I CB 1.889 39.897 38.000 0.013 0.000 1.289 454 I HN 0.476 nan 8.210 nan 0.000 0.436 455 E N 8.136 128.377 120.200 0.068 0.000 2.046 455 E HA 0.248 4.598 4.350 0.000 0.000 0.279 455 E C -1.670 174.985 176.600 0.092 0.000 0.989 455 E CA -1.922 54.520 56.400 0.069 0.000 0.798 455 E CB 1.143 30.890 29.700 0.077 0.000 1.086 455 E HN 0.313 nan 8.360 nan 0.000 0.399 456 P HA -0.198 nan 4.420 nan 0.000 0.221 456 P C 0.909 178.370 177.300 0.269 0.000 1.141 456 P CA 1.042 64.225 63.100 0.139 0.000 0.794 456 P CB 0.207 31.945 31.700 0.063 0.000 0.764 457 L N -0.779 120.570 121.223 0.211 0.000 2.599 457 L HA 0.044 4.384 4.340 0.000 0.000 0.230 457 L C 1.430 178.408 176.870 0.179 0.000 1.141 457 L CA 0.651 55.639 54.840 0.247 0.000 0.877 457 L CB -0.431 41.732 42.059 0.174 0.000 1.009 457 L HN -0.143 nan 8.230 nan 0.000 0.447 458 D N -0.754 119.739 120.400 0.156 0.000 2.349 458 D HA 0.004 4.644 4.640 0.000 0.000 0.214 458 D C 2.054 178.422 176.300 0.114 0.000 1.063 458 D CA 0.043 54.104 54.000 0.102 0.000 0.847 458 D CB 0.537 41.385 40.800 0.080 0.000 0.933 458 D HN 0.059 nan 8.370 nan 0.000 0.513 459 L N 1.310 122.647 121.223 0.190 0.000 2.089 459 L HA -0.145 4.195 4.340 0.000 0.000 0.213 459 L C -0.610 176.359 176.870 0.165 0.000 1.079 459 L CA 2.018 56.984 54.840 0.209 0.000 0.758 459 L CB -1.860 40.392 42.059 0.322 0.000 0.891 459 L HN 0.065 nan 8.230 nan 0.000 0.433 460 P HA -0.161 nan 4.420 nan 0.000 0.214 460 P C 1.637 178.966 177.300 0.049 0.000 1.162 460 P CA 1.147 64.259 63.100 0.020 0.000 0.879 460 P CB 0.100 31.674 31.700 -0.210 0.000 0.786 461 Q N -0.634 119.152 119.800 -0.023 0.000 2.020 461 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 461 Q C 2.215 178.199 176.000 -0.027 0.000 0.982 461 Q CA 1.439 57.217 55.803 -0.042 0.000 0.838 461 Q CB -1.261 27.442 28.738 -0.057 0.000 0.899 461 Q HN 0.221 nan 8.270 nan 0.000 0.423 462 I N 0.052 120.608 120.570 -0.023 0.000 2.118 462 I HA -0.327 3.843 4.170 0.000 0.000 0.241 462 I C 2.078 178.188 176.117 -0.012 0.000 1.070 462 I CA 1.378 62.636 61.300 -0.070 0.000 1.327 462 I CB -0.362 37.640 38.000 0.003 0.000 1.034 462 I HN 0.196 nan 8.210 nan 0.000 0.405 463 I N 0.214 120.846 120.570 0.103 0.000 2.226 463 I HA -0.286 3.884 4.170 0.000 0.000 0.245 463 I C 2.671 178.797 176.117 0.015 0.000 1.100 463 I CA 1.402 62.787 61.300 0.142 0.000 1.374 463 I CB -0.380 37.739 38.000 0.197 0.000 1.057 463 I HN 0.299 nan 8.210 nan 0.000 0.413 464 E N 0.890 121.122 120.200 0.053 0.000 2.077 464 E HA -0.241 4.109 4.350 0.000 0.000 0.193 464 E C 2.402 178.971 176.600 -0.050 0.000 0.989 464 E CA 0.914 57.312 56.400 -0.005 0.000 0.800 464 E CB 0.097 29.874 29.700 0.129 0.000 0.746 464 E HN 0.235 nan 8.360 nan 0.000 0.452 465 R N 0.293 120.754 120.500 -0.065 0.000 2.081 465 R HA -0.072 4.268 4.340 0.000 0.000 0.235 465 R C 2.450 178.655 176.300 -0.158 0.000 1.131 465 R CA 0.899 56.931 56.100 -0.112 0.000 0.960 465 R CB -0.426 29.783 30.300 -0.151 0.000 0.856 465 R HN 0.313 nan 8.270 nan 0.000 0.436 466 L N -1.116 119.985 121.223 -0.203 0.000 2.162 466 L HA -0.072 4.268 4.340 0.000 0.000 0.205 466 L C 1.813 178.385 176.870 -0.496 0.000 1.086 466 L CA 0.905 55.524 54.840 -0.368 0.000 0.778 466 L CB -0.218 41.573 42.059 -0.448 0.000 0.928 466 L HN 0.240 nan 8.230 nan 0.000 0.446 467 H N -0.842 118.132 119.070 -0.160 0.000 2.827 467 H HA 0.301 4.857 4.556 0.000 0.000 0.269 467 H C 0.780 175.994 175.328 -0.190 0.000 1.031 467 H CA 0.733 56.673 56.048 -0.180 0.000 1.202 467 H CB 0.883 30.513 29.762 -0.219 0.000 1.511 467 H HN 0.264 nan 8.280 nan 0.000 0.517 468 G N 1.301 110.051 108.800 -0.083 0.000 2.716 468 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 468 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 468 G C 0.536 175.337 174.900 -0.166 0.000 1.337 468 G CA -0.128 44.919 45.100 -0.088 0.000 0.829 468 G HN 0.170 nan 8.290 nan 0.000 0.599 469 L N 2.004 123.187 121.223 -0.068 0.000 2.051 469 L HA -0.175 4.165 4.340 0.000 0.000 0.214 469 L C 3.289 180.107 176.870 -0.087 0.000 1.076 469 L CA 3.490 58.336 54.840 0.009 0.000 0.758 469 L CB -0.752 41.392 42.059 0.142 0.000 0.890 469 L HN 1.408 nan 8.230 nan 0.000 0.433 470 S N -1.235 114.417 115.700 -0.080 0.000 2.461 470 S HA -0.236 4.234 4.470 0.000 0.000 0.246 470 S C 2.012 176.504 174.600 -0.179 0.000 1.007 470 S CA 0.889 59.038 58.200 -0.085 0.000 0.976 470 S CB -0.902 62.252 63.200 -0.077 0.000 0.763 470 S HN 0.446 nan 8.310 nan 0.000 0.508 471 A N 0.551 123.157 122.820 -0.357 0.000 2.172 471 A HA 0.239 4.559 4.320 0.000 0.000 0.216 471 A C 1.440 178.808 177.584 -0.360 0.000 1.154 471 A CA 0.625 52.391 52.037 -0.453 0.000 0.701 471 A CB -0.827 17.815 19.000 -0.597 0.000 0.789 471 A HN 0.679 nan 8.150 nan 0.000 0.465 472 F N -0.953 119.006 119.950 0.015 0.000 2.641 472 F HA 0.173 4.700 4.527 0.000 0.000 0.302 472 F C 1.328 177.171 175.800 0.073 0.000 1.098 472 F CA 0.209 58.245 58.000 0.061 0.000 1.318 472 F CB 0.648 39.712 39.000 0.106 0.000 1.035 472 F HN 0.115 nan 8.300 nan 0.000 0.551 473 S N -0.540 115.250 115.700 0.150 0.000 2.744 473 S HA 0.259 4.729 4.470 0.000 0.000 0.265 473 S C 0.360 175.020 174.600 0.100 0.000 1.065 473 S CA -0.374 57.916 58.200 0.151 0.000 1.191 473 S CB 0.320 63.602 63.200 0.136 0.000 1.150 473 S HN 0.034 nan 8.310 nan 0.000 0.646 474 L N 3.350 124.522 121.223 -0.085 0.000 2.525 474 L HA 0.107 4.447 4.340 0.000 0.000 0.278 474 L C 1.253 177.976 176.870 -0.245 0.000 1.218 474 L CA 0.634 55.274 54.840 -0.334 0.000 0.878 474 L CB 0.035 41.766 42.059 -0.546 0.000 1.127 474 L HN 0.550 nan 8.230 nan 0.000 0.492 475 H N -2.200 116.706 119.070 -0.273 0.000 3.838 475 H HA 0.179 4.736 4.556 0.000 0.000 0.255 475 H C 0.334 175.628 175.328 -0.057 0.000 1.074 475 H CA -0.263 55.734 56.048 -0.084 0.000 1.143 475 H CB 0.302 30.081 29.762 0.028 0.000 1.479 475 H HN 0.371 nan 8.280 nan 0.000 0.644 476 S N 1.817 117.343 115.700 -0.291 0.000 2.790 476 S HA 0.252 4.722 4.470 0.000 0.000 0.202 476 S C -1.056 173.480 174.600 -0.106 0.000 1.383 476 S CA -0.632 57.591 58.200 0.039 0.000 1.026 476 S CB -0.753 62.650 63.200 0.338 0.000 1.253 476 S HN 0.251 nan 8.310 nan 0.000 0.489 477 Y N 1.510 121.810 120.300 0.000 0.000 2.480 477 Y HA 0.105 4.655 4.550 0.000 0.000 0.338 477 Y C 1.426 177.341 175.900 0.025 0.000 1.220 477 Y CA -0.044 58.057 58.100 0.002 0.000 1.430 477 Y CB 0.387 38.850 38.460 0.005 0.000 1.311 477 Y HN 0.286 nan 8.280 nan 0.000 0.575 478 S N 4.659 120.471 115.700 0.186 0.000 2.558 478 S HA -0.025 4.445 4.470 0.000 0.000 0.288 478 S C -1.549 173.117 174.600 0.112 0.000 1.318 478 S CA -0.896 57.367 58.200 0.104 0.000 1.056 478 S CB 0.635 63.875 63.200 0.067 0.000 0.853 478 S HN 0.522 nan 8.310 nan 0.000 0.505 479 P HA -0.050 nan 4.420 nan 0.000 0.217 479 P C 1.657 178.990 177.300 0.054 0.000 1.150 479 P CA 0.971 64.111 63.100 0.067 0.000 0.832 479 P CB -0.106 31.625 31.700 0.053 0.000 0.787 480 G N 0.156 108.984 108.800 0.046 0.000 2.421 480 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 480 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 480 G C 1.665 176.587 174.900 0.037 0.000 1.171 480 G CA 0.947 46.065 45.100 0.031 0.000 0.775 480 G HN 0.247 nan 8.290 nan 0.000 0.543 481 E N 0.801 121.039 120.200 0.064 0.000 2.051 481 E HA -0.091 4.259 4.350 0.000 0.000 0.192 481 E C 2.462 179.097 176.600 0.059 0.000 0.991 481 E CA 0.962 57.413 56.400 0.085 0.000 0.799 481 E CB -0.424 29.382 29.700 0.175 0.000 0.748 481 E HN 0.529 nan 8.360 nan 0.000 0.449 482 I N 0.519 121.125 120.570 0.060 0.000 2.179 482 I HA -0.305 3.865 4.170 0.000 0.000 0.242 482 I C 2.057 178.187 176.117 0.021 0.000 1.088 482 I CA 1.697 63.014 61.300 0.028 0.000 1.357 482 I CB -0.551 37.479 38.000 0.050 0.000 1.051 482 I HN 0.186 nan 8.210 nan 0.000 0.409 483 N N 0.286 119.002 118.700 0.027 0.000 2.120 483 N HA -0.168 4.572 4.740 0.000 0.000 0.188 483 N C 2.038 177.550 175.510 0.004 0.000 1.024 483 N CA 0.707 53.768 53.050 0.019 0.000 0.852 483 N CB -0.113 38.386 38.487 0.021 0.000 1.003 483 N HN 0.247 nan 8.380 nan 0.000 0.424 484 R N 1.007 121.506 120.500 -0.002 0.000 2.097 484 R HA -0.132 4.208 4.340 0.000 0.000 0.236 484 R C 2.163 178.434 176.300 -0.049 0.000 1.135 484 R CA 1.359 57.443 56.100 -0.028 0.000 0.934 484 R CB -0.745 29.535 30.300 -0.033 0.000 0.846 484 R HN 0.103 nan 8.270 nan 0.000 0.431 485 V N 0.921 120.809 119.914 -0.042 0.000 2.231 485 V HA -0.326 3.795 4.120 0.000 0.000 0.248 485 V C 2.535 178.609 176.094 -0.033 0.000 1.054 485 V CA 2.196 64.462 62.300 -0.057 0.000 1.015 485 V CB -0.930 30.888 31.823 -0.009 0.000 0.638 485 V HN 0.513 nan 8.190 nan 0.000 0.444 486 A N -0.708 122.110 122.820 -0.003 0.000 1.883 486 A HA -0.258 4.062 4.320 0.000 0.000 0.217 486 A C 2.562 180.154 177.584 0.013 0.000 1.186 486 A CA 2.402 54.451 52.037 0.019 0.000 0.624 486 A CB -0.907 18.112 19.000 0.031 0.000 0.822 486 A HN 0.531 nan 8.150 nan 0.000 0.444 487 S N -1.332 114.370 115.700 0.003 0.000 2.419 487 S HA -0.188 4.282 4.470 0.000 0.000 0.233 487 S C 2.004 176.600 174.600 -0.007 0.000 1.016 487 S CA 1.547 59.749 58.200 0.004 0.000 0.974 487 S CB -0.946 62.254 63.200 0.000 0.000 0.786 487 S HN 0.766 nan 8.310 nan 0.000 0.492 488 C N 1.064 120.345 119.300 -0.033 0.000 2.466 488 C HA 0.199 4.659 4.460 0.000 0.000 0.278 488 C C 2.450 177.418 174.990 -0.036 0.000 1.288 488 C CA 0.461 59.447 59.018 -0.053 0.000 1.722 488 C CB -1.646 26.024 27.740 -0.118 0.000 2.017 488 C HN 0.679 nan 8.230 nan 0.000 0.488 489 L N 0.757 121.967 121.223 -0.022 0.000 2.083 489 L HA -0.093 4.247 4.340 0.000 0.000 0.209 489 L C 2.970 179.836 176.870 -0.006 0.000 1.083 489 L CA 1.250 56.091 54.840 0.001 0.000 0.752 489 L CB -0.822 41.270 42.059 0.054 0.000 0.899 489 L HN 0.294 nan 8.230 nan 0.000 0.433 490 R N 0.561 121.070 120.500 0.015 0.000 2.066 490 R HA -0.116 4.224 4.340 0.000 0.000 0.232 490 R C 2.101 178.437 176.300 0.059 0.000 1.131 490 R CA 1.019 57.140 56.100 0.035 0.000 0.955 490 R CB -0.749 29.583 30.300 0.053 0.000 0.851 490 R HN 0.349 nan 8.270 nan 0.000 0.432 491 K N 1.104 121.537 120.400 0.056 0.000 2.044 491 K HA -0.114 4.206 4.320 0.000 0.000 0.210 491 K C 1.936 178.617 176.600 0.135 0.000 1.049 491 K CA 1.428 57.776 56.287 0.102 0.000 0.927 491 K CB -0.117 32.418 32.500 0.057 0.000 0.713 491 K HN 0.156 nan 8.250 nan 0.000 0.443 492 L N -0.556 120.663 121.223 -0.006 0.000 2.418 492 L HA 0.082 4.422 4.340 0.000 0.000 0.218 492 L C 1.116 177.700 176.870 -0.475 0.000 1.125 492 L CA 0.586 55.378 54.840 -0.080 0.000 0.835 492 L CB -0.059 41.975 42.059 -0.041 0.000 0.953 492 L HN 0.626 nan 8.230 nan 0.000 0.454 493 G N 0.782 109.202 108.800 -0.633 0.000 2.171 493 G HA2 -0.213 3.747 3.960 0.000 0.000 0.238 493 G HA3 -0.213 3.747 3.960 0.000 0.000 0.238 493 G C -0.044 174.708 174.900 -0.247 0.000 1.039 493 G CA -0.046 44.591 45.100 -0.772 0.000 0.759 493 G HN 0.082 nan 8.290 nan 0.000 0.501 494 V N 1.510 121.370 119.914 -0.090 0.000 2.546 494 V HA 0.470 4.590 4.120 0.000 0.000 0.284 494 V C -1.076 175.107 176.094 0.148 0.000 1.050 494 V CA -1.652 60.700 62.300 0.085 0.000 0.981 494 V CB 1.367 33.274 31.823 0.140 0.000 0.990 494 V HN 0.240 nan 8.190 nan 0.000 0.474 495 P HA 0.153 nan 4.420 nan 0.000 0.267 495 P C -2.667 174.744 177.300 0.185 0.000 1.200 495 P CA -1.112 61.996 63.100 0.014 0.000 0.772 495 P CB -0.276 31.238 31.700 -0.311 0.000 0.855 496 P HA 0.069 nan 4.420 nan 0.000 0.268 496 P C 1.318 178.793 177.300 0.293 0.000 1.208 496 P CA 0.068 63.268 63.100 0.167 0.000 0.777 496 P CB 0.271 32.022 31.700 0.085 0.000 0.875 497 L N 1.357 122.778 121.223 0.329 0.000 2.129 497 L HA -0.242 4.098 4.340 0.000 0.000 0.212 497 L C 2.585 179.654 176.870 0.331 0.000 1.087 497 L CA 1.499 56.573 54.840 0.390 0.000 0.757 497 L CB -0.758 41.415 42.059 0.191 0.000 0.896 497 L HN 0.520 nan 8.230 nan 0.000 0.434 498 R N 0.451 121.083 120.500 0.220 0.000 2.120 498 R HA -0.123 4.217 4.340 0.000 0.000 0.234 498 R C 1.836 178.295 176.300 0.266 0.000 1.123 498 R CA 1.733 57.965 56.100 0.221 0.000 0.975 498 R CB -0.959 29.441 30.300 0.166 0.000 0.866 498 R HN 0.282 nan 8.270 nan 0.000 0.446 499 V N 0.191 120.166 119.914 0.101 0.000 2.379 499 V HA -0.155 3.965 4.120 0.000 0.000 0.245 499 V C 1.931 177.987 176.094 -0.063 0.000 1.044 499 V CA 1.685 63.941 62.300 -0.073 0.000 1.036 499 V CB -0.713 30.889 31.823 -0.368 0.000 0.664 499 V HN 0.333 nan 8.190 nan 0.000 0.453 500 W N 0.127 121.544 121.300 0.195 0.000 2.465 500 W HA -0.041 4.619 4.660 0.000 0.000 0.268 500 W C 2.643 179.358 176.519 0.326 0.000 1.242 500 W CA 0.581 58.071 57.345 0.241 0.000 1.248 500 W CB -0.288 29.313 29.460 0.234 0.000 1.118 500 W HN 0.064 nan 8.180 nan 0.000 0.587 501 R N -0.357 120.416 120.500 0.455 0.000 2.070 501 R HA -0.143 4.197 4.340 0.000 0.000 0.232 501 R C 1.948 178.261 176.300 0.022 0.000 1.138 501 R CA 1.682 57.960 56.100 0.297 0.000 0.936 501 R CB -1.010 29.361 30.300 0.118 0.000 0.839 501 R HN 0.390 nan 8.270 nan 0.000 0.429 502 H N 0.134 119.240 119.070 0.060 0.000 2.357 502 H HA -0.028 4.528 4.556 0.000 0.000 0.301 502 H C 2.269 177.569 175.328 -0.047 0.000 1.082 502 H CA 1.146 57.183 56.048 -0.018 0.000 1.342 502 H CB -0.064 29.676 29.762 -0.036 0.000 1.389 502 H HN 0.177 nan 8.280 nan 0.000 0.511 503 R N 0.726 121.284 120.500 0.097 0.000 2.105 503 R HA -0.104 4.236 4.340 0.000 0.000 0.239 503 R C 2.603 178.888 176.300 -0.024 0.000 1.135 503 R CA 1.099 57.216 56.100 0.028 0.000 0.967 503 R CB -0.248 30.075 30.300 0.038 0.000 0.861 503 R HN 0.237 nan 8.270 nan 0.000 0.442 504 A N 1.180 124.006 122.820 0.010 0.000 1.902 504 A HA -0.168 4.152 4.320 0.000 0.000 0.217 504 A C 2.098 179.416 177.584 -0.443 0.000 1.181 504 A CA 1.216 53.106 52.037 -0.245 0.000 0.623 504 A CB -0.332 18.585 19.000 -0.138 0.000 0.818 504 A HN 0.218 nan 8.150 nan 0.000 0.443 505 R N -0.656 119.672 120.500 -0.287 0.000 2.081 505 R HA -0.104 4.236 4.340 0.000 0.000 0.235 505 R C 2.697 178.864 176.300 -0.221 0.000 1.131 505 R CA 1.490 57.434 56.100 -0.259 0.000 0.960 505 R CB -0.432 29.757 30.300 -0.185 0.000 0.856 505 R HN 0.577 nan 8.270 nan 0.000 0.436 506 S N 0.329 115.930 115.700 -0.165 0.000 2.351 506 S HA -0.141 4.329 4.470 0.000 0.000 0.220 506 S C 2.079 176.564 174.600 -0.190 0.000 1.035 506 S CA 1.610 59.729 58.200 -0.135 0.000 1.031 506 S CB -0.329 62.819 63.200 -0.088 0.000 0.928 506 S HN 0.128 nan 8.310 nan 0.000 0.433 507 V N 2.686 122.441 119.914 -0.264 0.000 2.278 507 V HA -0.239 3.881 4.120 0.000 0.000 0.251 507 V C 2.788 178.648 176.094 -0.390 0.000 1.062 507 V CA 2.513 64.612 62.300 -0.335 0.000 1.038 507 V CB -0.882 30.627 31.823 -0.524 0.000 0.646 507 V HN 0.528 nan 8.190 nan 0.000 0.447 508 R N -0.145 120.030 120.500 -0.542 0.000 2.096 508 R HA -0.151 4.189 4.340 0.000 0.000 0.235 508 R C 2.287 178.484 176.300 -0.172 0.000 1.127 508 R CA 1.601 57.484 56.100 -0.362 0.000 0.968 508 R CB -0.395 29.700 30.300 -0.342 0.000 0.861 508 R HN 0.509 nan 8.270 nan 0.000 0.440 509 A N 1.245 123.970 122.820 -0.158 0.000 1.933 509 A HA -0.146 4.174 4.320 0.000 0.000 0.218 509 A C 2.134 179.678 177.584 -0.067 0.000 1.175 509 A CA 1.208 53.187 52.037 -0.097 0.000 0.628 509 A CB -0.362 18.584 19.000 -0.089 0.000 0.814 509 A HN 0.352 nan 8.150 nan 0.000 0.444 510 R N -0.429 120.029 120.500 -0.071 0.000 2.070 510 R HA -0.045 4.295 4.340 0.000 0.000 0.233 510 R C 2.102 178.397 176.300 -0.008 0.000 1.137 510 R CA 1.469 57.548 56.100 -0.035 0.000 0.945 510 R CB -0.760 29.520 30.300 -0.033 0.000 0.845 510 R HN 0.477 nan 8.270 nan 0.000 0.430 511 L N 1.039 122.260 121.223 -0.003 0.000 2.043 511 L HA -0.233 4.108 4.340 0.000 0.000 0.212 511 L C 2.517 179.406 176.870 0.032 0.000 1.075 511 L CA 1.369 56.237 54.840 0.047 0.000 0.752 511 L CB -0.553 41.550 42.059 0.074 0.000 0.891 511 L HN 0.215 nan 8.230 nan 0.000 0.432 512 L N -0.424 120.801 121.223 0.002 0.000 2.191 512 L HA -0.157 4.183 4.340 0.000 0.000 0.212 512 L C 2.588 179.459 176.870 0.003 0.000 1.103 512 L CA 1.297 56.137 54.840 0.000 0.000 0.769 512 L CB -0.525 41.520 42.059 -0.022 0.000 0.908 512 L HN 0.389 nan 8.230 nan 0.000 0.438 513 S N -1.370 114.329 115.700 -0.001 0.000 2.607 513 S HA -0.081 4.389 4.470 0.000 0.000 0.224 513 S C 1.393 176.000 174.600 0.012 0.000 0.969 513 S CA 0.248 58.449 58.200 0.001 0.000 0.927 513 S CB -0.090 63.106 63.200 -0.005 0.000 0.772 513 S HN 0.540 nan 8.310 nan 0.000 0.533 514 Q N 0.830 120.644 119.800 0.023 0.000 2.217 514 Q HA 0.349 4.689 4.340 0.000 0.000 0.217 514 Q C 1.244 177.264 176.000 0.033 0.000 0.844 514 Q CA -0.021 55.801 55.803 0.031 0.000 0.957 514 Q CB 0.601 29.366 28.738 0.045 0.000 1.127 514 Q HN 0.623 nan 8.270 nan 0.000 0.503 515 G N 1.378 110.195 108.800 0.029 0.000 2.606 515 G HA2 -0.253 3.707 3.960 0.000 0.000 0.285 515 G HA3 -0.253 3.707 3.960 0.000 0.000 0.285 515 G C 0.586 175.509 174.900 0.039 0.000 1.311 515 G CA 0.048 45.166 45.100 0.030 0.000 0.922 515 G HN 0.712 nan 8.290 nan 0.000 0.559 516 G N -1.285 107.537 108.800 0.036 0.000 2.582 516 G HA2 -0.257 3.703 3.960 0.000 0.000 0.300 516 G HA3 -0.257 3.703 3.960 0.000 0.000 0.300 516 G C 1.276 176.205 174.900 0.048 0.000 1.300 516 G CA 1.376 46.500 45.100 0.039 0.000 0.959 516 G HN 1.289 nan 8.290 nan 0.000 0.548 517 R N -0.075 120.457 120.500 0.053 0.000 2.103 517 R HA -0.119 4.221 4.340 0.000 0.000 0.242 517 R C 3.196 179.551 176.300 0.092 0.000 1.142 517 R CA 2.347 58.486 56.100 0.064 0.000 0.960 517 R CB -1.158 29.186 30.300 0.075 0.000 0.858 517 R HN 0.795 nan 8.270 nan 0.000 0.439 518 A N 1.109 123.991 122.820 0.104 0.000 1.902 518 A HA -0.109 4.211 4.320 0.000 0.000 0.217 518 A C 2.392 180.038 177.584 0.104 0.000 1.181 518 A CA 1.883 54.000 52.037 0.133 0.000 0.623 518 A CB -0.559 18.512 19.000 0.119 0.000 0.818 518 A HN 0.386 nan 8.150 nan 0.000 0.443 519 A N -1.142 121.721 122.820 0.073 0.000 1.969 519 A HA -0.037 4.284 4.320 0.000 0.000 0.218 519 A C 2.244 179.869 177.584 0.067 0.000 1.169 519 A CA 2.133 54.203 52.037 0.055 0.000 0.635 519 A CB -1.103 17.921 19.000 0.040 0.000 0.810 519 A HN 0.442 nan 8.150 nan 0.000 0.445 520 T N -0.833 113.767 114.554 0.078 0.000 2.821 520 T HA -0.167 4.183 4.350 0.000 0.000 0.267 520 T C 1.876 176.634 174.700 0.098 0.000 1.046 520 T CA 1.512 63.678 62.100 0.109 0.000 1.139 520 T CB -0.639 68.246 68.868 0.028 0.000 0.871 520 T HN 0.579 nan 8.240 nan 0.000 0.454 521 C N 1.448 120.774 119.300 0.043 0.000 2.425 521 C HA 0.055 4.515 4.460 0.000 0.000 0.277 521 C C 3.099 178.072 174.990 -0.029 0.000 1.280 521 C CA 0.460 59.452 59.018 -0.043 0.000 1.744 521 C CB -1.509 26.216 27.740 -0.024 0.000 1.989 521 C HN 0.724 nan 8.230 nan 0.000 0.491 522 G N 0.099 108.937 108.800 0.064 0.000 2.402 522 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 522 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 522 G C 1.643 176.569 174.900 0.042 0.000 1.162 522 G CA 0.973 46.144 45.100 0.118 0.000 0.777 522 G HN 0.630 nan 8.290 nan 0.000 0.539 523 K N -0.819 119.575 120.400 -0.010 0.000 2.025 523 K HA -0.068 4.252 4.320 0.000 0.000 0.207 523 K C 2.194 178.624 176.600 -0.284 0.000 1.049 523 K CA 1.098 57.305 56.287 -0.133 0.000 0.933 523 K CB -0.271 32.153 32.500 -0.127 0.000 0.714 523 K HN 0.382 nan 8.250 nan 0.000 0.438 524 Y N 0.865 120.970 120.300 -0.325 0.000 2.201 524 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 524 Y C 2.082 177.622 175.900 -0.599 0.000 1.119 524 Y CA 0.944 58.662 58.100 -0.636 0.000 1.127 524 Y CB -0.195 37.647 38.460 -1.030 0.000 1.019 524 Y HN -0.059 nan 8.280 nan 0.000 0.514 525 L N -1.800 119.217 121.223 -0.343 0.000 2.201 525 L HA -0.143 4.197 4.340 0.000 0.000 0.212 525 L C 0.978 177.524 176.870 -0.540 0.000 1.105 525 L CA 1.351 55.941 54.840 -0.416 0.000 0.775 525 L CB -0.380 41.237 42.059 -0.737 0.000 0.913 525 L HN 0.186 nan 8.230 nan 0.000 0.440 526 F N -1.765 118.069 119.950 -0.193 0.000 2.688 526 F HA 0.158 4.685 4.527 0.000 0.000 0.310 526 F C 1.745 177.189 175.800 -0.592 0.000 1.098 526 F CA -0.363 57.317 58.000 -0.533 0.000 1.228 526 F CB -0.226 38.496 39.000 -0.463 0.000 1.042 526 F HN -0.061 nan 8.300 nan 0.000 0.557 527 N N 1.397 119.991 118.700 -0.177 0.000 2.192 527 N HA -0.237 4.503 4.740 0.000 0.000 0.188 527 N C 1.986 177.456 175.510 -0.067 0.000 1.013 527 N CA 2.026 55.001 53.050 -0.126 0.000 0.863 527 N CB -0.246 38.185 38.487 -0.092 0.000 0.990 527 N HN 0.552 nan 8.380 nan 0.000 0.430 528 W N -0.563 120.771 121.300 0.055 0.000 2.392 528 W HA 0.076 4.736 4.660 0.000 0.000 0.279 528 W C 1.353 177.914 176.519 0.070 0.000 1.225 528 W CA 0.678 58.065 57.345 0.069 0.000 1.233 528 W CB -0.782 28.731 29.460 0.089 0.000 1.122 528 W HN 0.066 nan 8.180 nan 0.000 0.561 529 A N 1.576 124.017 122.820 -0.633 0.000 2.169 529 A HA 0.176 4.496 4.320 0.000 0.000 0.212 529 A C 1.038 178.465 177.584 -0.262 0.000 1.153 529 A CA 0.901 52.559 52.037 -0.632 0.000 0.756 529 A CB -0.843 17.470 19.000 -1.145 0.000 0.813 529 A HN 0.177 nan 8.150 nan 0.000 0.471 530 V N -2.176 117.628 119.914 -0.184 0.000 2.481 530 V HA 0.476 4.596 4.120 0.000 0.000 0.286 530 V C 0.808 176.864 176.094 -0.063 0.000 1.042 530 V CA -0.844 61.382 62.300 -0.123 0.000 0.928 530 V CB 1.350 33.099 31.823 -0.122 0.000 0.986 530 V HN 0.314 nan 8.190 nan 0.000 0.462 531 K N 3.083 123.447 120.400 -0.059 0.000 1.977 531 K HA -0.070 4.250 4.320 0.000 0.000 0.218 531 K C 1.109 177.689 176.600 -0.033 0.000 1.051 531 K CA 2.166 58.431 56.287 -0.036 0.000 0.953 531 K CB -1.124 31.354 32.500 -0.036 0.000 0.727 531 K HN 0.850 nan 8.250 nan 0.000 0.445 532 T N 2.658 117.187 114.554 -0.041 0.000 3.414 532 T HA 0.195 4.545 4.350 0.000 0.000 0.304 532 T C -0.441 174.232 174.700 -0.046 0.000 1.241 532 T CA -0.439 61.638 62.100 -0.039 0.000 1.076 532 T CB -0.164 68.682 68.868 -0.038 0.000 1.134 532 T HN 0.039 nan 8.240 nan 0.000 0.759 533 K N 2.255 122.631 120.400 -0.040 0.000 2.518 533 K HA 0.237 4.557 4.320 0.000 0.000 0.276 533 K C 0.128 176.697 176.600 -0.052 0.000 0.974 533 K CA -0.205 56.056 56.287 -0.043 0.000 0.986 533 K CB 0.124 32.612 32.500 -0.020 0.000 0.901 533 K HN 0.431 nan 8.250 nan 0.000 0.497 534 L N -1.181 119.999 121.223 -0.072 0.000 2.333 534 L HA 0.507 4.847 4.340 0.000 0.000 0.269 534 L C -0.497 176.319 176.870 -0.091 0.000 1.010 534 L CA -0.782 54.011 54.840 -0.078 0.000 0.818 534 L CB 1.229 43.233 42.059 -0.092 0.000 1.306 534 L HN 0.241 nan 8.230 nan 0.000 0.430 535 K N 2.653 123.008 120.400 -0.074 0.000 2.379 535 K HA 0.366 4.686 4.320 0.000 0.000 0.284 535 K C -0.941 175.590 176.600 -0.115 0.000 1.044 535 K CA -0.052 56.195 56.287 -0.067 0.000 0.974 535 K CB 0.548 33.029 32.500 -0.032 0.000 0.962 535 K HN 0.615 nan 8.250 nan 0.000 0.474 536 L N 3.815 124.964 121.223 -0.124 0.000 2.260 536 L HA 0.167 4.507 4.340 0.000 0.000 0.289 536 L C 0.904 177.785 176.870 0.018 0.000 1.057 536 L CA -0.614 54.099 54.840 -0.210 0.000 0.811 536 L CB 0.890 42.785 42.059 -0.272 0.000 1.184 536 L HN 0.675 nan 8.230 nan 0.000 0.429 537 T N 0.732 115.326 114.554 0.067 0.000 2.922 537 T HA 0.408 4.758 4.350 0.000 0.000 0.285 537 T C -2.507 172.327 174.700 0.223 0.000 1.005 537 T CA -2.262 59.913 62.100 0.126 0.000 1.061 537 T CB 1.082 70.004 68.868 0.091 0.000 1.007 537 T HN 0.219 nan 8.240 nan 0.000 0.502 538 P HA 0.050 nan 4.420 nan 0.000 0.255 538 P C -0.047 177.328 177.300 0.125 0.000 1.161 538 P CA 0.238 63.422 63.100 0.141 0.000 0.768 538 P CB -0.155 31.594 31.700 0.082 0.000 0.746 539 I N 7.512 128.140 120.570 0.096 0.000 2.680 539 I HA -0.059 4.111 4.170 0.000 0.000 0.286 539 I C -0.555 175.550 176.117 -0.019 0.000 1.144 539 I CA -1.027 60.254 61.300 -0.032 0.000 1.370 539 I CB 0.447 38.295 38.000 -0.252 0.000 1.420 539 I HN 0.349 nan 8.210 nan 0.000 0.540 540 P HA -0.282 nan 4.420 nan 0.000 0.215 540 P C 1.215 178.505 177.300 -0.017 0.000 1.163 540 P CA 1.694 64.794 63.100 0.001 0.000 0.894 540 P CB 0.191 31.897 31.700 0.011 0.000 0.791 541 A N -0.335 122.466 122.820 -0.032 0.000 2.259 541 A HA 0.167 4.487 4.320 0.000 0.000 0.212 541 A C 1.499 179.055 177.584 -0.046 0.000 1.178 541 A CA 0.903 52.918 52.037 -0.037 0.000 0.734 541 A CB -1.084 17.891 19.000 -0.042 0.000 0.774 541 A HN 0.315 nan 8.150 nan 0.000 0.481 542 A N -0.048 122.742 122.820 -0.050 0.000 2.540 542 A HA 0.681 5.001 4.320 0.000 0.000 0.340 542 A C 0.051 177.607 177.584 -0.047 0.000 1.424 542 A CA -0.086 51.918 52.037 -0.055 0.000 0.940 542 A CB 0.187 19.152 19.000 -0.057 0.000 1.149 542 A HN 0.297 nan 8.150 nan 0.000 0.505 548 S N 0.564 116.229 115.700 -0.059 0.000 2.338 548 S HA -0.093 4.377 4.470 0.000 0.000 0.218 548 S C 1.808 176.492 174.600 0.139 0.000 1.032 548 S CA 1.388 59.617 58.200 0.049 0.000 0.999 548 S CB -0.903 62.312 63.200 0.025 0.000 0.905 548 S HN 0.399 nan 8.310 nan 0.000 0.439 549 G N -0.672 108.208 108.800 0.132 0.000 2.687 549 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 549 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 549 G C 0.661 175.734 174.900 0.288 0.000 1.146 549 G CA 0.209 45.407 45.100 0.162 0.000 0.787 549 G HN 0.549 nan 8.290 nan 0.000 0.532 550 W N -0.223 121.027 121.300 -0.084 0.000 2.539 550 W HA 0.378 5.038 4.660 0.000 0.000 0.281 550 W C 0.329 176.437 176.519 -0.685 0.000 1.220 550 W CA -0.108 56.976 57.345 -0.434 0.000 1.332 550 W CB -0.056 29.014 29.460 -0.650 0.000 1.095 550 W HN 0.087 nan 8.180 nan 0.000 0.571 551 F N -0.267 119.838 119.950 0.258 0.000 2.550 551 F HA 0.318 4.845 4.527 0.000 0.000 0.348 551 F C 0.452 176.394 175.800 0.236 0.000 1.219 551 F CA -0.325 57.821 58.000 0.244 0.000 1.203 551 F CB 0.172 39.262 39.000 0.149 0.000 1.436 551 F HN -0.411 nan 8.300 nan 0.000 0.541 552 V N 0.136 120.272 119.914 0.369 0.000 3.058 552 V HA 0.592 4.712 4.120 0.000 0.000 0.233 552 V C 0.745 177.013 176.094 0.290 0.000 1.255 552 V CA 0.464 62.927 62.300 0.272 0.000 1.267 552 V CB 0.579 32.538 31.823 0.227 0.000 1.049 552 V HN 0.446 nan 8.190 nan 0.000 0.486 553 A N -0.452 122.527 122.820 0.266 0.000 2.566 553 A HA 0.805 5.125 4.320 0.000 0.000 0.292 553 A C -0.154 177.207 177.584 -0.372 0.000 1.112 553 A CA 0.083 52.129 52.037 0.016 0.000 0.707 553 A CB 1.219 20.070 19.000 -0.247 0.000 1.302 553 A HN 0.409 nan 8.150 nan 0.000 0.409 554 G N -1.416 106.875 108.800 -0.849 0.000 2.476 554 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 554 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 554 G C -0.739 173.506 174.900 -1.091 0.000 1.177 554 G CA -0.036 44.244 45.100 -1.367 0.000 0.870 554 G HN 0.672 nan 8.290 nan 0.000 0.528 555 Y N -0.064 120.047 120.300 -0.316 0.000 2.926 555 Y HA 0.255 4.805 4.550 0.000 0.000 0.258 555 Y C 1.226 177.065 175.900 -0.101 0.000 1.110 555 Y CA -0.571 57.444 58.100 -0.142 0.000 1.224 555 Y CB 0.553 38.975 38.460 -0.063 0.000 1.276 555 Y HN 0.529 nan 8.280 nan 0.000 0.595 556 S N 0.391 116.072 115.700 -0.032 0.000 2.546 556 S HA 0.316 4.787 4.470 0.000 0.000 0.290 556 S C 1.438 176.060 174.600 0.038 0.000 1.290 556 S CA 1.656 59.863 58.200 0.012 0.000 1.069 556 S CB 0.320 63.519 63.200 -0.001 0.000 0.846 556 S HN 0.995 nan 8.310 nan 0.000 0.495 557 G N 3.481 112.311 108.800 0.051 0.000 2.328 557 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 557 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 557 G C 0.635 175.580 174.900 0.074 0.000 1.014 557 G CA 0.362 45.502 45.100 0.067 0.000 0.620 557 G HN 1.278 nan 8.290 nan 0.000 0.530 558 G N -0.400 108.451 108.800 0.085 0.000 2.634 558 G HA2 0.410 4.370 3.960 0.000 0.000 0.255 558 G HA3 0.410 4.370 3.960 0.000 0.000 0.255 558 G C -0.223 174.708 174.900 0.052 0.000 1.205 558 G CA 0.632 45.798 45.100 0.110 0.000 0.884 558 G HN 0.318 nan 8.290 nan 0.000 0.549 559 D N -0.270 120.147 120.400 0.029 0.000 3.018 559 D HA 0.268 4.908 4.640 0.000 0.000 0.331 559 D C -0.399 175.844 176.300 -0.094 0.000 1.334 559 D CA -0.492 53.489 54.000 -0.030 0.000 0.900 559 D CB -0.183 40.607 40.800 -0.016 0.000 1.059 559 D HN -0.021 nan 8.370 nan 0.000 0.498 560 I N 2.047 122.520 120.570 -0.162 0.000 2.392 560 I HA 0.331 4.501 4.170 0.000 0.000 0.295 560 I C -0.586 175.276 176.117 -0.425 0.000 0.985 560 I CA -0.893 60.184 61.300 -0.371 0.000 1.221 560 I CB 1.036 38.665 38.000 -0.618 0.000 1.366 560 I HN 0.082 nan 8.210 nan 0.000 0.467 561 Y N 5.859 125.775 120.300 -0.640 0.000 2.524 561 Y HA 0.629 5.179 4.550 0.000 0.000 0.344 561 Y C -0.593 174.846 175.900 -0.769 0.000 1.012 561 Y CA -0.327 57.429 58.100 -0.573 0.000 1.068 561 Y CB 1.245 39.509 38.460 -0.326 0.000 1.249 561 Y HN 0.569 nan 8.280 nan 0.000 0.468 562 H N 0.000 118.453 119.070 -1.028 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.587 56.048 -0.769 0.000 1.023 562 H CB 0.000 29.183 29.762 -0.965 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496