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 1zvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMKYFYT SMSRPGRGQP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKTE TQNAPVNLRT LLRYYNQSEA GSHTLQRMVG DATA SEQUENCE cDLGPDGRLL RGYEQYAYDG KDYIALNEDL RSWTAADVAA QNTQRKWEAA DATA SEQUENCE DVAESMRAYL EGQcVEWLPR YLEKGKETLQ RTDPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPH TLKWEPHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.792 174.900 -0.180 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 2 S N 0.244 115.764 115.700 -0.300 0.000 2.473 2 S HA 0.813 5.282 4.470 -0.001 0.000 0.307 2 S C -0.636 173.714 174.600 -0.416 0.000 1.094 2 S CA -0.735 57.330 58.200 -0.225 0.000 1.070 2 S CB 1.547 64.691 63.200 -0.093 0.000 1.019 2 S HN 0.715 nan 8.310 nan 0.000 0.480 3 H N 1.240 120.322 119.070 0.020 0.000 2.960 3 H HA 0.834 5.389 4.556 -0.001 0.000 0.302 3 H C -0.268 175.089 175.328 0.049 0.000 1.515 3 H CA -0.924 55.144 56.048 0.032 0.000 1.431 3 H CB 1.664 31.443 29.762 0.028 0.000 1.890 3 H HN 0.851 nan 8.280 nan 0.000 0.762 4 S N 0.219 116.045 115.700 0.209 0.000 2.535 4 S HA 0.396 4.865 4.470 -0.001 0.000 0.272 4 S C -0.893 173.798 174.600 0.151 0.000 1.149 4 S CA -0.976 57.316 58.200 0.154 0.000 0.888 4 S CB 2.113 65.376 63.200 0.105 0.000 1.110 4 S HN 0.609 nan 8.310 nan 0.000 0.463 5 M N 2.870 122.563 119.600 0.154 0.000 2.243 5 M HA 0.591 5.071 4.480 -0.001 0.000 0.324 5 M C -1.747 174.640 176.300 0.144 0.000 1.031 5 M CA -0.238 55.156 55.300 0.157 0.000 0.949 5 M CB 1.166 33.902 32.600 0.227 0.000 1.615 5 M HN 0.720 nan 8.290 nan 0.000 0.430 6 K N 4.431 124.887 120.400 0.093 0.000 2.464 6 K HA 0.418 4.737 4.320 -0.001 0.000 0.253 6 K C -2.008 174.470 176.600 -0.203 0.000 0.933 6 K CA -0.551 55.682 56.287 -0.090 0.000 0.801 6 K CB 2.457 34.819 32.500 -0.230 0.000 1.271 6 K HN 0.644 nan 8.250 nan 0.000 0.430 7 Y N 0.641 120.756 120.300 -0.308 0.000 2.468 7 Y HA 0.509 5.059 4.550 -0.001 0.000 0.342 7 Y C -0.515 175.036 175.900 -0.581 0.000 1.021 7 Y CA -0.759 57.245 58.100 -0.160 0.000 1.079 7 Y CB 1.503 39.924 38.460 -0.066 0.000 1.226 7 Y HN 0.371 nan 8.280 nan 0.000 0.460 8 F N 2.655 122.763 119.950 0.262 0.000 2.553 8 F HA 0.406 4.933 4.527 -0.001 0.000 0.335 8 F C -1.254 174.729 175.800 0.306 0.000 1.148 8 F CA -1.306 56.789 58.000 0.159 0.000 0.963 8 F CB 0.600 39.676 39.000 0.127 0.000 1.217 8 F HN 0.261 nan 8.300 nan 0.000 0.441 9 Y N 0.823 121.231 120.300 0.180 0.000 2.387 9 Y HA 0.686 5.235 4.550 -0.001 0.000 0.330 9 Y C 0.369 176.295 175.900 0.044 0.000 1.133 9 Y CA -1.925 56.206 58.100 0.051 0.000 1.152 9 Y CB 1.972 40.566 38.460 0.223 0.000 1.215 9 Y HN 0.373 nan 8.280 nan 0.000 0.466 10 T N 1.765 116.347 114.554 0.047 0.000 2.937 10 T HA 0.407 4.757 4.350 -0.001 0.000 0.297 10 T C -0.742 174.001 174.700 0.072 0.000 0.991 10 T CA -0.769 61.382 62.100 0.085 0.000 0.990 10 T CB 0.893 69.790 68.868 0.047 0.000 0.991 10 T HN 0.455 nan 8.240 nan 0.000 0.440 11 S N 3.633 119.464 115.700 0.219 0.000 2.449 11 S HA 0.671 5.140 4.470 -0.001 0.000 0.310 11 S C -0.463 174.245 174.600 0.182 0.000 1.096 11 S CA -0.786 57.578 58.200 0.273 0.000 1.095 11 S CB 0.738 64.145 63.200 0.345 0.000 1.007 11 S HN 0.594 nan 8.310 nan 0.000 0.474 12 M N 2.746 122.435 119.600 0.148 0.000 2.263 12 M HA 0.371 4.851 4.480 -0.001 0.000 0.295 12 M C -0.232 176.128 176.300 0.101 0.000 1.028 12 M CA -0.489 54.874 55.300 0.104 0.000 0.921 12 M CB 2.237 34.874 32.600 0.061 0.000 1.601 12 M HN 0.616 nan 8.290 nan 0.000 0.440 13 S N 2.402 118.165 115.700 0.106 0.000 2.585 13 S HA 0.781 5.250 4.470 -0.001 0.000 0.277 13 S C -0.323 174.313 174.600 0.061 0.000 1.241 13 S CA -0.974 57.284 58.200 0.098 0.000 1.041 13 S CB 0.926 64.208 63.200 0.138 0.000 0.987 13 S HN 0.839 nan 8.310 nan 0.000 0.512 14 R N -0.301 120.228 120.500 0.049 0.000 2.855 14 R HA 0.384 4.724 4.340 -0.001 0.000 0.261 14 R C -3.451 172.865 176.300 0.026 0.000 1.826 14 R CA -1.696 54.419 56.100 0.026 0.000 1.435 14 R CB 0.065 30.376 30.300 0.020 0.000 1.383 14 R HN 0.311 nan 8.270 nan 0.000 0.583 15 P HA -0.029 nan 4.420 nan 0.000 0.260 15 P C 0.815 178.125 177.300 0.017 0.000 1.172 15 P CA 1.625 64.742 63.100 0.028 0.000 0.760 15 P CB 0.677 32.396 31.700 0.032 0.000 0.773 16 G N 3.368 112.178 108.800 0.017 0.000 2.198 16 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 16 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 16 G C 0.636 175.542 174.900 0.009 0.000 1.025 16 G CA 0.021 45.127 45.100 0.011 0.000 0.769 16 G HN 0.623 nan 8.290 nan 0.000 0.507 17 R N -0.881 119.625 120.500 0.011 0.000 2.538 17 R HA 0.482 4.822 4.340 -0.001 0.000 0.372 17 R C 1.038 177.346 176.300 0.013 0.000 0.950 17 R CA 0.288 56.393 56.100 0.009 0.000 1.168 17 R CB 1.075 31.379 30.300 0.008 0.000 1.542 17 R HN 1.583 nan 8.270 nan 0.000 0.536 18 G N 1.115 109.925 108.800 0.016 0.000 2.603 18 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.686 18 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.686 18 G C -1.118 173.799 174.900 0.027 0.000 1.286 18 G CA -1.093 44.019 45.100 0.019 0.000 0.871 18 G HN -0.055 nan 8.290 nan 0.000 0.568 19 Q N 0.180 119.998 119.800 0.030 0.000 2.386 19 Q HA 0.300 4.640 4.340 -0.001 0.000 0.282 19 Q C -1.727 174.305 176.000 0.052 0.000 1.050 19 Q CA -0.810 55.016 55.803 0.037 0.000 0.918 19 Q CB -0.409 28.349 28.738 0.033 0.000 1.266 19 Q HN 0.459 nan 8.270 nan 0.000 0.423 20 P HA -0.128 nan 4.420 nan 0.000 0.271 20 P C -0.419 176.947 177.300 0.109 0.000 1.197 20 P CA 0.591 63.744 63.100 0.088 0.000 0.777 20 P CB 0.421 32.179 31.700 0.096 0.000 0.827 21 R N 2.150 122.725 120.500 0.125 0.000 2.494 21 R HA 0.540 4.880 4.340 -0.001 0.000 0.305 21 R C -1.597 174.833 176.300 0.217 0.000 0.959 21 R CA -0.677 55.509 56.100 0.144 0.000 0.864 21 R CB 0.474 30.824 30.300 0.083 0.000 1.159 21 R HN 0.333 nan 8.270 nan 0.000 0.446 22 F N 5.980 125.995 119.950 0.109 0.000 2.444 22 F HA 0.570 5.097 4.527 -0.001 0.000 0.342 22 F C -1.195 174.719 175.800 0.191 0.000 1.121 22 F CA -0.795 57.279 58.000 0.124 0.000 0.997 22 F CB 0.999 40.049 39.000 0.084 0.000 1.130 22 F HN 0.382 nan 8.300 nan 0.000 0.454 23 I N 5.158 125.339 120.570 -0.650 0.000 2.582 23 I HA 0.729 4.898 4.170 -0.001 0.000 0.292 23 I C -0.924 174.851 176.117 -0.569 0.000 1.066 23 I CA -0.924 60.151 61.300 -0.375 0.000 1.053 23 I CB 2.048 39.966 38.000 -0.137 0.000 1.241 23 I HN 0.747 nan 8.210 nan 0.000 0.421 24 A N 5.454 128.148 122.820 -0.211 0.000 2.422 24 A HA 0.909 5.228 4.320 -0.001 0.000 0.302 24 A C -1.398 176.297 177.584 0.185 0.000 1.041 24 A CA -0.540 51.493 52.037 -0.007 0.000 0.708 24 A CB 1.876 20.822 19.000 -0.090 0.000 1.257 24 A HN 0.407 nan 8.150 nan 0.000 0.414 25 V N 0.853 120.961 119.914 0.325 0.000 2.841 25 V HA 0.816 4.936 4.120 -0.001 0.000 0.310 25 V C 0.437 176.764 176.094 0.388 0.000 1.090 25 V CA -0.001 62.463 62.300 0.274 0.000 0.930 25 V CB 2.368 34.364 31.823 0.288 0.000 1.014 25 V HN 1.405 nan 8.190 nan 0.000 0.425 26 G N 2.111 110.949 108.800 0.063 0.000 2.524 26 G HA2 0.746 4.706 3.960 -0.001 0.000 0.310 26 G HA3 0.746 4.706 3.960 -0.001 0.000 0.310 26 G C -2.148 172.929 174.900 0.296 0.000 1.279 26 G CA -0.400 44.660 45.100 -0.067 0.000 0.974 26 G HN 0.416 nan 8.290 nan 0.000 0.484 27 Y N -0.273 120.297 120.300 0.450 0.000 2.524 27 Y HA 0.497 5.046 4.550 -0.001 0.000 0.347 27 Y C -0.277 175.734 175.900 0.184 0.000 1.005 27 Y CA -0.879 57.480 58.100 0.432 0.000 1.025 27 Y CB 2.908 41.596 38.460 0.381 0.000 1.275 27 Y HN 0.353 nan 8.280 nan 0.000 0.460 28 V N 4.256 124.329 119.914 0.266 0.000 2.266 28 V HA 0.318 4.437 4.120 -0.001 0.000 0.271 28 V C -0.439 175.812 176.094 0.263 0.000 1.032 28 V CA -0.547 61.809 62.300 0.093 0.000 0.806 28 V CB 0.036 31.786 31.823 -0.121 0.000 1.052 28 V HN 0.983 nan 8.190 nan 0.000 0.449 29 D N 2.922 123.479 120.400 0.263 0.000 4.235 29 D HA -0.197 4.443 4.640 -0.001 0.000 0.139 29 D C 0.379 176.863 176.300 0.307 0.000 0.834 29 D CA 1.410 55.560 54.000 0.249 0.000 1.081 29 D CB -0.416 40.562 40.800 0.297 0.000 0.567 29 D HN 0.585 nan 8.370 nan 0.000 0.575 30 D N 1.035 121.650 120.400 0.358 0.000 2.587 30 D HA 0.220 4.859 4.640 -0.001 0.000 0.233 30 D C -0.391 176.357 176.300 0.746 0.000 1.213 30 D CA 0.462 54.721 54.000 0.432 0.000 0.827 30 D CB 0.233 41.106 40.800 0.120 0.000 1.006 30 D HN 0.028 nan 8.370 nan 0.000 0.490 31 T N 0.705 115.675 114.554 0.694 0.000 2.840 31 T HA 0.162 4.512 4.350 -0.001 0.000 0.287 31 T C -0.162 174.697 174.700 0.266 0.000 0.991 31 T CA -0.585 61.818 62.100 0.505 0.000 0.964 31 T CB 2.624 71.756 68.868 0.440 0.000 0.954 31 T HN -0.046 nan 8.240 nan 0.000 0.438 32 Q N 2.509 122.173 119.800 -0.227 0.000 2.314 32 Q HA 0.292 4.632 4.340 -0.001 0.000 0.258 32 Q C -0.166 175.771 176.000 -0.105 0.000 0.954 32 Q CA -0.192 55.171 55.803 -0.734 0.000 0.890 32 Q CB 0.379 28.553 28.738 -0.940 0.000 1.210 32 Q HN 0.790 nan 8.270 nan 0.000 0.410 33 F N 2.393 122.149 119.950 -0.322 0.000 2.778 33 F HA 0.283 4.809 4.527 -0.001 0.000 0.314 33 F C -0.206 175.442 175.800 -0.252 0.000 1.073 33 F CA -0.362 57.415 58.000 -0.372 0.000 1.218 33 F CB -0.040 38.692 39.000 -0.447 0.000 1.037 33 F HN 0.171 nan 8.300 nan 0.000 0.594 34 V N -0.884 118.601 119.914 -0.714 0.000 3.159 34 V HA 0.789 4.909 4.120 -0.001 0.000 0.308 34 V C -0.975 174.992 176.094 -0.212 0.000 1.190 34 V CA -0.981 61.073 62.300 -0.410 0.000 1.037 34 V CB 2.135 33.677 31.823 -0.467 0.000 1.060 34 V HN 0.519 nan 8.190 nan 0.000 0.437 35 R N 1.438 121.919 120.500 -0.032 0.000 2.663 35 R HA 0.653 4.993 4.340 -0.001 0.000 0.267 35 R C -2.767 173.619 176.300 0.143 0.000 1.038 35 R CA -0.408 55.711 56.100 0.032 0.000 0.886 35 R CB 2.468 32.749 30.300 -0.031 0.000 1.249 35 R HN 1.013 nan 8.270 nan 0.000 0.463 36 F N 2.259 122.200 119.950 -0.016 0.000 2.615 36 F HA 0.428 4.955 4.527 -0.001 0.000 0.312 36 F C -1.795 173.983 175.800 -0.037 0.000 1.119 36 F CA -0.730 57.268 58.000 -0.004 0.000 0.979 36 F CB 1.935 40.957 39.000 0.036 0.000 1.266 36 F HN 0.481 nan 8.300 nan 0.000 0.444 37 D N 2.628 122.575 120.400 -0.755 0.000 2.686 37 D HA 0.187 4.827 4.640 -0.001 0.000 0.249 37 D C 0.386 176.331 176.300 -0.592 0.000 1.260 37 D CA 0.050 53.802 54.000 -0.413 0.000 0.910 37 D CB 2.189 42.840 40.800 -0.250 0.000 1.323 37 D HN 0.556 nan 8.370 nan 0.000 0.561 38 S N 2.363 118.012 115.700 -0.084 0.000 2.537 38 S HA -0.113 4.357 4.470 -0.001 0.000 0.240 38 S C 0.815 175.398 174.600 -0.027 0.000 0.981 38 S CA 0.775 59.022 58.200 0.078 0.000 0.948 38 S CB 0.196 63.598 63.200 0.336 0.000 0.759 38 S HN 0.345 nan 8.310 nan 0.000 0.531 39 D N 1.666 122.018 120.400 -0.080 0.000 2.324 39 D HA 0.413 5.053 4.640 -0.001 0.000 0.212 39 D C 1.097 177.337 176.300 -0.099 0.000 0.984 39 D CA 0.659 54.622 54.000 -0.061 0.000 0.885 39 D CB -0.175 40.600 40.800 -0.041 0.000 0.996 39 D HN 0.556 nan 8.370 nan 0.000 0.505 40 A N 0.648 123.370 122.820 -0.164 0.000 2.492 40 A HA 0.369 4.689 4.320 -0.001 0.000 0.236 40 A C 1.635 179.137 177.584 -0.137 0.000 1.078 40 A CA 0.589 52.529 52.037 -0.161 0.000 0.773 40 A CB 0.240 19.106 19.000 -0.222 0.000 1.023 40 A HN 0.169 nan 8.150 nan 0.000 0.504 41 A N 1.383 124.141 122.820 -0.105 0.000 1.851 41 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 41 A C 2.471 180.007 177.584 -0.081 0.000 1.195 41 A CA 2.336 54.327 52.037 -0.078 0.000 0.622 41 A CB -1.415 17.547 19.000 -0.064 0.000 0.831 41 A HN 0.971 nan 8.150 nan 0.000 0.444 42 S N -1.663 113.979 115.700 -0.096 0.000 2.470 42 S HA -0.280 4.189 4.470 -0.001 0.000 0.255 42 S C 0.812 175.377 174.600 -0.058 0.000 1.058 42 S CA 1.912 60.063 58.200 -0.082 0.000 1.310 42 S CB -0.332 62.805 63.200 -0.105 0.000 1.222 42 S HN 0.631 nan 8.310 nan 0.000 0.431 43 Q N -0.565 119.172 119.800 -0.105 0.000 2.463 43 Q HA -0.076 4.264 4.340 -0.001 0.000 0.277 43 Q C -0.705 175.403 176.000 0.181 0.000 0.966 43 Q CA 0.649 56.449 55.803 -0.005 0.000 1.025 43 Q CB -1.413 27.356 28.738 0.051 0.000 1.235 43 Q HN 0.690 nan 8.270 nan 0.000 0.582 44 R N -0.689 119.893 120.500 0.136 0.000 2.774 44 R HA 0.635 4.974 4.340 -0.001 0.000 0.272 44 R C -0.044 176.468 176.300 0.353 0.000 1.000 44 R CA -1.250 55.011 56.100 0.269 0.000 0.906 44 R CB 0.910 31.295 30.300 0.142 0.000 1.227 44 R HN 0.064 nan 8.270 nan 0.000 0.468 45 M N 1.745 121.610 119.600 0.442 0.000 2.249 45 M HA 0.079 4.559 4.480 -0.001 0.000 0.340 45 M C -0.690 175.819 176.300 0.348 0.000 1.166 45 M CA 1.138 56.706 55.300 0.446 0.000 1.115 45 M CB 0.384 33.220 32.600 0.394 0.000 1.606 45 M HN 0.447 nan 8.290 nan 0.000 0.448 46 E N 5.887 126.220 120.200 0.221 0.000 2.256 46 E HA 0.535 4.885 4.350 -0.001 0.000 0.267 46 E C -2.550 174.085 176.600 0.059 0.000 0.892 46 E CA -2.111 54.302 56.400 0.022 0.000 0.775 46 E CB 1.398 31.057 29.700 -0.067 0.000 1.207 46 E HN 0.485 nan 8.360 nan 0.000 0.420 47 P HA 0.187 nan 4.420 nan 0.000 0.280 47 P C -0.386 176.846 177.300 -0.114 0.000 1.244 47 P CA -0.414 62.671 63.100 -0.024 0.000 0.784 47 P CB 0.993 32.580 31.700 -0.189 0.000 0.913 48 R N 1.106 121.519 120.500 -0.146 0.000 2.600 48 R HA 0.542 4.881 4.340 -0.001 0.000 0.392 48 R C -0.051 176.122 176.300 -0.213 0.000 1.032 48 R CA -0.427 55.574 56.100 -0.166 0.000 1.139 48 R CB 0.522 30.726 30.300 -0.161 0.000 1.400 48 R HN 0.552 nan 8.270 nan 0.000 0.566 49 A N 0.744 123.373 122.820 -0.318 0.000 2.488 49 A HA 0.622 4.941 4.320 -0.001 0.000 0.298 49 A C -2.360 174.906 177.584 -0.530 0.000 1.044 49 A CA -1.179 50.556 52.037 -0.503 0.000 0.693 49 A CB 2.068 20.515 19.000 -0.923 0.000 1.272 49 A HN -0.171 nan 8.150 nan 0.000 0.402 50 P HA -0.154 nan 4.420 nan 0.000 0.213 50 P C 1.436 178.659 177.300 -0.129 0.000 1.170 50 P CA 1.857 64.853 63.100 -0.172 0.000 0.898 50 P CB -0.157 31.520 31.700 -0.038 0.000 0.787 51 W N -0.754 120.585 121.300 0.065 0.000 2.596 51 W HA -0.043 4.616 4.660 -0.001 0.000 0.255 51 W C 0.300 176.894 176.519 0.124 0.000 1.232 51 W CA 0.240 57.633 57.345 0.080 0.000 1.230 51 W CB -1.549 27.947 29.460 0.060 0.000 1.141 51 W HN -0.136 nan 8.180 nan 0.000 0.628 52 V N 0.817 120.682 119.914 -0.082 0.000 2.788 52 V HA -0.120 4.000 4.120 -0.001 0.000 0.241 52 V C 2.170 178.425 176.094 0.268 0.000 1.083 52 V CA 1.199 63.553 62.300 0.090 0.000 1.103 52 V CB -0.678 31.110 31.823 -0.057 0.000 0.800 52 V HN -0.005 nan 8.190 nan 0.000 0.476 53 E N 0.608 120.930 120.200 0.202 0.000 2.253 53 E HA -0.291 4.059 4.350 -0.001 0.000 0.202 53 E C 1.825 178.558 176.600 0.221 0.000 1.014 53 E CA 1.257 57.766 56.400 0.181 0.000 0.823 53 E CB -0.142 29.559 29.700 0.001 0.000 0.736 53 E HN 0.503 nan 8.360 nan 0.000 0.478 54 Q N 0.695 120.613 119.800 0.197 0.000 2.466 54 Q HA 0.016 4.356 4.340 -0.001 0.000 0.210 54 Q C 0.222 176.334 176.000 0.187 0.000 0.961 54 Q CA 0.615 56.522 55.803 0.173 0.000 0.953 54 Q CB 0.059 28.888 28.738 0.152 0.000 1.011 54 Q HN 0.277 nan 8.270 nan 0.000 0.516 55 E N 0.055 120.385 120.200 0.216 0.000 2.369 55 E HA 0.321 4.670 4.350 -0.001 0.000 0.255 55 E C 0.380 177.147 176.600 0.278 0.000 1.172 55 E CA -0.095 56.369 56.400 0.107 0.000 0.932 55 E CB 0.435 29.865 29.700 -0.449 0.000 1.040 55 E HN 0.161 nan 8.360 nan 0.000 0.454 56 G N 0.650 109.608 108.800 0.263 0.000 2.528 56 G HA2 0.224 4.184 3.960 -0.001 0.000 0.289 56 G HA3 0.224 4.184 3.960 -0.001 0.000 0.289 56 G C -1.596 173.559 174.900 0.425 0.000 1.192 56 G CA -0.926 44.349 45.100 0.292 0.000 0.921 56 G HN 0.282 nan 8.290 nan 0.000 0.512 57 P HA -0.154 nan 4.420 nan 0.000 0.218 57 P C 1.299 178.796 177.300 0.329 0.000 1.149 57 P CA 1.297 64.612 63.100 0.359 0.000 0.817 57 P CB 0.210 32.034 31.700 0.206 0.000 0.785 58 E N -0.217 120.133 120.200 0.250 0.000 2.049 58 E HA -0.266 4.084 4.350 -0.001 0.000 0.198 58 E C 2.166 178.881 176.600 0.191 0.000 1.007 58 E CA 1.164 57.678 56.400 0.191 0.000 0.809 58 E CB -0.845 28.956 29.700 0.169 0.000 0.749 58 E HN 0.153 nan 8.360 nan 0.000 0.450 59 Y N -0.054 120.292 120.300 0.076 0.000 2.081 59 Y HA -0.262 4.288 4.550 -0.001 0.000 0.280 59 Y C 1.782 177.569 175.900 -0.188 0.000 1.163 59 Y CA 2.441 60.487 58.100 -0.090 0.000 1.135 59 Y CB -0.764 37.571 38.460 -0.208 0.000 0.970 59 Y HN 0.155 nan 8.280 nan 0.000 0.498 60 W N 0.817 122.300 121.300 0.305 0.000 2.388 60 W HA -0.116 4.544 4.660 -0.001 0.000 0.294 60 W C 2.233 178.770 176.519 0.029 0.000 1.212 60 W CA 1.156 58.599 57.345 0.164 0.000 1.271 60 W CB -0.454 29.134 29.460 0.213 0.000 1.126 60 W HN 0.056 nan 8.180 nan 0.000 0.535 61 D N -0.109 120.430 120.400 0.233 0.000 2.117 61 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 61 D C 2.097 178.415 176.300 0.029 0.000 0.987 61 D CA 1.259 55.336 54.000 0.129 0.000 0.829 61 D CB -0.502 40.366 40.800 0.112 0.000 0.961 61 D HN 0.141 nan 8.370 nan 0.000 0.460 62 R N 1.027 121.504 120.500 -0.037 0.000 2.097 62 R HA -0.175 4.165 4.340 -0.001 0.000 0.236 62 R C 1.848 178.048 176.300 -0.167 0.000 1.135 62 R CA 1.429 57.462 56.100 -0.112 0.000 0.934 62 R CB -0.034 30.166 30.300 -0.168 0.000 0.846 62 R HN 0.035 nan 8.270 nan 0.000 0.431 63 E N 0.036 120.071 120.200 -0.274 0.000 2.058 63 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 63 E C 2.049 178.579 176.600 -0.117 0.000 0.997 63 E CA 2.050 58.295 56.400 -0.257 0.000 0.801 63 E CB -0.613 28.881 29.700 -0.343 0.000 0.746 63 E HN 0.462 nan 8.360 nan 0.000 0.450 64 T N 1.375 115.929 114.554 -0.000 0.000 2.788 64 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 64 T C 1.959 176.637 174.700 -0.038 0.000 1.044 64 T CA 1.248 63.379 62.100 0.052 0.000 1.139 64 T CB -0.136 68.823 68.868 0.152 0.000 0.867 64 T HN 0.156 nan 8.240 nan 0.000 0.454 65 R N 0.981 121.453 120.500 -0.047 0.000 2.081 65 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 65 R C 2.504 178.722 176.300 -0.137 0.000 1.131 65 R CA 1.218 57.277 56.100 -0.068 0.000 0.960 65 R CB -0.277 29.992 30.300 -0.051 0.000 0.856 65 R HN 0.284 nan 8.270 nan 0.000 0.436 66 N N 0.420 119.019 118.700 -0.168 0.000 2.025 66 N HA -0.143 4.597 4.740 -0.001 0.000 0.194 66 N C 1.696 176.998 175.510 -0.347 0.000 1.044 66 N CA 1.454 54.370 53.050 -0.223 0.000 0.851 66 N CB -0.165 38.193 38.487 -0.215 0.000 1.036 66 N HN 0.088 nan 8.380 nan 0.000 0.422 67 M N 1.132 120.469 119.600 -0.440 0.000 2.267 67 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 67 M C 1.707 177.546 176.300 -0.768 0.000 1.063 67 M CA 1.195 56.017 55.300 -0.796 0.000 1.090 67 M CB -0.780 31.050 32.600 -1.284 0.000 1.392 67 M HN 0.157 nan 8.290 nan 0.000 0.422 68 K N -0.649 119.506 120.400 -0.409 0.000 2.062 68 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 68 K C 2.027 178.480 176.600 -0.245 0.000 1.051 68 K CA 1.558 57.721 56.287 -0.207 0.000 0.941 68 K CB -0.188 32.270 32.500 -0.070 0.000 0.719 68 K HN 0.299 nan 8.250 nan 0.000 0.440 69 T N 1.625 116.021 114.554 -0.263 0.000 2.708 69 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 69 T C 1.582 176.072 174.700 -0.349 0.000 1.037 69 T CA 1.173 63.129 62.100 -0.239 0.000 1.146 69 T CB -0.135 68.613 68.868 -0.200 0.000 0.865 69 T HN 0.183 nan 8.240 nan 0.000 0.435 70 E N 1.031 120.893 120.200 -0.563 0.000 2.085 70 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 70 E C 2.498 178.522 176.600 -0.960 0.000 0.994 70 E CA 1.233 57.085 56.400 -0.913 0.000 0.801 70 E CB -0.822 27.889 29.700 -1.650 0.000 0.743 70 E HN 0.428 nan 8.360 nan 0.000 0.453 71 T N 2.006 116.099 114.554 -0.768 0.000 2.720 71 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 71 T C 1.789 176.377 174.700 -0.186 0.000 1.037 71 T CA 1.200 63.107 62.100 -0.322 0.000 1.144 71 T CB -0.029 68.814 68.868 -0.042 0.000 0.864 71 T HN 0.108 nan 8.240 nan 0.000 0.444 72 Q N 1.322 121.010 119.800 -0.187 0.000 2.020 72 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 72 Q C 2.305 178.241 176.000 -0.107 0.000 0.982 72 Q CA 1.166 56.901 55.803 -0.113 0.000 0.838 72 Q CB -0.716 27.961 28.738 -0.102 0.000 0.899 72 Q HN 0.520 nan 8.270 nan 0.000 0.423 73 N N 1.298 119.912 118.700 -0.144 0.000 2.166 73 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 73 N C 1.749 177.219 175.510 -0.068 0.000 1.019 73 N CA 1.227 54.217 53.050 -0.100 0.000 0.856 73 N CB -0.544 37.882 38.487 -0.102 0.000 0.993 73 N HN 0.259 nan 8.380 nan 0.000 0.426 74 A N 2.519 125.289 122.820 -0.083 0.000 1.887 74 A HA -0.215 4.105 4.320 -0.001 0.000 0.225 74 A C -0.196 177.405 177.584 0.029 0.000 1.464 74 A CA 2.613 54.658 52.037 0.013 0.000 0.717 74 A CB -1.949 17.087 19.000 0.061 0.000 0.848 74 A HN 0.321 nan 8.150 nan 0.000 0.477 75 P HA -0.050 nan 4.420 nan 0.000 0.225 75 P C 1.357 178.647 177.300 -0.017 0.000 1.148 75 P CA 1.549 64.657 63.100 0.013 0.000 0.779 75 P CB -0.152 31.555 31.700 0.011 0.000 0.780 76 V N 0.631 120.525 119.914 -0.034 0.000 2.331 76 V HA -0.105 4.014 4.120 -0.001 0.000 0.242 76 V C 2.497 178.536 176.094 -0.092 0.000 1.034 76 V CA 1.604 63.867 62.300 -0.060 0.000 1.027 76 V CB -1.308 30.480 31.823 -0.058 0.000 0.667 76 V HN 0.088 nan 8.190 nan 0.000 0.457 77 N N 0.605 119.260 118.700 -0.074 0.000 2.120 77 N HA -0.098 4.642 4.740 -0.001 0.000 0.188 77 N C 1.858 177.282 175.510 -0.143 0.000 1.024 77 N CA 1.354 54.337 53.050 -0.113 0.000 0.852 77 N CB -0.352 38.109 38.487 -0.043 0.000 1.003 77 N HN 0.381 nan 8.380 nan 0.000 0.424 78 L N 0.873 122.065 121.223 -0.053 0.000 2.131 78 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 78 L C 2.524 179.343 176.870 -0.085 0.000 1.092 78 L CA 0.975 55.806 54.840 -0.015 0.000 0.759 78 L CB -0.196 41.906 42.059 0.072 0.000 0.903 78 L HN 0.127 nan 8.230 nan 0.000 0.435 79 R N -0.828 119.610 120.500 -0.103 0.000 2.073 79 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 79 R C 2.286 178.454 176.300 -0.220 0.000 1.120 79 R CA 1.707 57.733 56.100 -0.122 0.000 0.967 79 R CB -0.513 29.731 30.300 -0.093 0.000 0.862 79 R HN 0.340 nan 8.270 nan 0.000 0.436 80 T N 2.040 116.406 114.554 -0.313 0.000 2.674 80 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 80 T C 1.963 176.229 174.700 -0.723 0.000 1.039 80 T CA 1.075 62.831 62.100 -0.573 0.000 1.150 80 T CB -0.256 68.227 68.868 -0.642 0.000 0.864 80 T HN 0.120 nan 8.240 nan 0.000 0.427 81 L N 0.270 121.155 121.223 -0.563 0.000 2.079 81 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 81 L C 2.456 179.138 176.870 -0.313 0.000 1.081 81 L CA 0.649 55.179 54.840 -0.517 0.000 0.752 81 L CB -0.523 41.065 42.059 -0.784 0.000 0.896 81 L HN 0.200 nan 8.230 nan 0.000 0.433 82 L N -0.221 120.845 121.223 -0.262 0.000 2.083 82 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 82 L C 2.741 179.563 176.870 -0.081 0.000 1.083 82 L CA 1.696 56.446 54.840 -0.150 0.000 0.752 82 L CB -0.600 41.385 42.059 -0.124 0.000 0.899 82 L HN 0.149 nan 8.230 nan 0.000 0.433 83 R N -2.073 118.342 120.500 -0.141 0.000 2.061 83 R HA -0.169 4.170 4.340 -0.001 0.000 0.230 83 R C 2.210 178.531 176.300 0.034 0.000 1.140 83 R CA 1.394 57.450 56.100 -0.073 0.000 0.940 83 R CB -0.802 29.420 30.300 -0.130 0.000 0.839 83 R HN 0.255 nan 8.270 nan 0.000 0.429 84 Y N -0.090 120.119 120.300 -0.152 0.000 2.228 84 Y HA -0.238 4.312 4.550 -0.001 0.000 0.285 84 Y C 1.697 177.416 175.900 -0.301 0.000 1.178 84 Y CA 0.873 58.822 58.100 -0.251 0.000 1.202 84 Y CB -0.633 37.621 38.460 -0.342 0.000 0.974 84 Y HN 0.147 nan 8.280 nan 0.000 0.527 85 Y N -0.893 119.439 120.300 0.053 0.000 2.458 85 Y HA 0.167 4.717 4.550 -0.001 0.000 0.256 85 Y C 1.029 176.945 175.900 0.027 0.000 1.159 85 Y CA -0.341 57.780 58.100 0.035 0.000 1.261 85 Y CB -0.064 38.415 38.460 0.032 0.000 1.119 85 Y HN 0.058 nan 8.280 nan 0.000 0.524 86 N N 1.685 120.463 118.700 0.130 0.000 2.754 86 N HA -0.212 4.528 4.740 -0.001 0.000 0.248 86 N C -0.828 174.732 175.510 0.083 0.000 1.093 86 N CA 0.729 53.829 53.050 0.083 0.000 0.699 86 N CB -0.837 37.694 38.487 0.073 0.000 1.016 86 N HN 0.529 nan 8.380 nan 0.000 0.552 87 Q N -0.227 119.619 119.800 0.077 0.000 2.215 87 Q HA 0.520 4.859 4.340 -0.001 0.000 0.256 87 Q C 0.691 176.716 176.000 0.043 0.000 0.972 87 Q CA -0.606 55.236 55.803 0.065 0.000 0.889 87 Q CB 1.244 30.011 28.738 0.048 0.000 1.281 87 Q HN 0.390 nan 8.270 nan 0.000 0.456 88 S N -0.038 115.699 115.700 0.062 0.000 2.686 88 S HA 0.151 4.620 4.470 -0.001 0.000 0.270 88 S C 0.605 175.247 174.600 0.070 0.000 1.194 88 S CA -0.425 57.807 58.200 0.054 0.000 0.990 88 S CB 0.972 64.204 63.200 0.054 0.000 1.029 88 S HN 0.664 nan 8.310 nan 0.000 0.560 89 E N 0.631 120.866 120.200 0.059 0.000 2.028 89 E HA 0.106 4.455 4.350 -0.001 0.000 0.190 89 E C 2.364 179.021 176.600 0.096 0.000 0.984 89 E CA 1.239 57.682 56.400 0.071 0.000 0.800 89 E CB -0.899 28.828 29.700 0.045 0.000 0.758 89 E HN 0.756 nan 8.360 nan 0.000 0.448 90 A N 1.155 124.017 122.820 0.070 0.000 1.942 90 A HA -0.266 4.053 4.320 -0.001 0.000 0.227 90 A C 1.696 179.314 177.584 0.057 0.000 1.445 90 A CA 1.935 54.005 52.037 0.055 0.000 0.704 90 A CB -1.879 17.147 19.000 0.043 0.000 0.841 90 A HN 0.354 nan 8.150 nan 0.000 0.495 91 G N -1.760 107.099 108.800 0.098 0.000 2.699 91 G HA2 0.399 4.358 3.960 -0.001 0.000 0.246 91 G HA3 0.399 4.358 3.960 -0.001 0.000 0.246 91 G C -0.006 174.857 174.900 -0.062 0.000 1.219 91 G CA 0.587 45.697 45.100 0.018 0.000 0.866 91 G HN 0.620 nan 8.290 nan 0.000 0.572 92 S N -0.173 115.338 115.700 -0.315 0.000 2.449 92 S HA 0.535 5.005 4.470 -0.001 0.000 0.310 92 S C -0.544 173.702 174.600 -0.590 0.000 1.096 92 S CA -0.795 57.248 58.200 -0.262 0.000 1.095 92 S CB 0.212 63.319 63.200 -0.157 0.000 1.007 92 S HN 0.581 nan 8.310 nan 0.000 0.474 93 H N 1.741 120.791 119.070 -0.033 0.000 2.797 93 H HA 0.541 5.097 4.556 -0.001 0.000 0.362 93 H C -0.667 174.618 175.328 -0.072 0.000 1.183 93 H CA -0.695 55.287 56.048 -0.111 0.000 1.197 93 H CB 1.968 31.698 29.762 -0.052 0.000 1.835 93 H HN 0.463 nan 8.280 nan 0.000 0.567 94 T N 2.215 116.740 114.554 -0.047 0.000 2.881 94 T HA 0.273 4.623 4.350 -0.001 0.000 0.290 94 T C -0.845 173.922 174.700 0.112 0.000 1.000 94 T CA -0.652 61.463 62.100 0.026 0.000 0.978 94 T CB 1.499 70.355 68.868 -0.021 0.000 0.997 94 T HN 0.196 nan 8.240 nan 0.000 0.443 95 L N 3.451 124.806 121.223 0.220 0.000 2.319 95 L HA 0.573 4.913 4.340 -0.001 0.000 0.281 95 L C -0.664 176.376 176.870 0.283 0.000 1.005 95 L CA -0.218 54.798 54.840 0.294 0.000 0.828 95 L CB 1.447 43.678 42.059 0.287 0.000 1.227 95 L HN 0.633 nan 8.230 nan 0.000 0.415 96 Q N 4.249 124.218 119.800 0.282 0.000 2.309 96 Q HA 0.624 4.963 4.340 -0.001 0.000 0.264 96 Q C -1.047 175.086 176.000 0.221 0.000 1.008 96 Q CA -0.706 55.244 55.803 0.245 0.000 0.853 96 Q CB 2.661 31.511 28.738 0.187 0.000 1.314 96 Q HN 0.605 nan 8.270 nan 0.000 0.448 97 R N 2.379 122.944 120.500 0.108 0.000 2.744 97 R HA 0.587 4.926 4.340 -0.001 0.000 0.279 97 R C -1.616 174.535 176.300 -0.248 0.000 0.977 97 R CA -0.640 55.303 56.100 -0.262 0.000 0.906 97 R CB 1.524 31.625 30.300 -0.333 0.000 1.197 97 R HN 0.534 nan 8.270 nan 0.000 0.463 98 M N 5.419 124.810 119.600 -0.348 0.000 2.149 98 M HA 0.239 4.719 4.480 -0.001 0.000 0.273 98 M C -1.862 174.267 176.300 -0.285 0.000 0.972 98 M CA -0.656 54.452 55.300 -0.320 0.000 0.984 98 M CB 1.463 33.953 32.600 -0.183 0.000 1.699 98 M HN 0.461 nan 8.290 nan 0.000 0.462 99 V N 2.343 122.075 119.914 -0.304 0.000 2.680 99 V HA 1.136 5.255 4.120 -0.001 0.000 0.309 99 V C 0.055 176.155 176.094 0.011 0.000 1.052 99 V CA -0.258 61.973 62.300 -0.115 0.000 0.908 99 V CB 1.257 32.964 31.823 -0.193 0.000 1.001 99 V HN 0.983 nan 8.190 nan 0.000 0.431 100 G N 0.971 109.876 108.800 0.174 0.000 2.342 100 G HA2 0.655 4.614 3.960 -0.001 0.000 0.297 100 G HA3 0.655 4.614 3.960 -0.001 0.000 0.297 100 G C -1.037 174.067 174.900 0.340 0.000 1.313 100 G CA 0.038 45.278 45.100 0.232 0.000 0.830 100 G HN 1.933 nan 8.290 nan 0.000 0.506 101 c N -0.865 117.910 118.600 0.291 0.000 3.086 101 c HA 0.864 5.433 4.570 -0.001 0.000 0.311 101 c C -1.540 172.690 174.090 0.234 0.000 1.260 101 c CA -1.247 55.246 56.329 0.273 0.000 1.426 101 c CB 1.759 44.376 42.510 0.177 0.000 1.826 101 c HN 0.709 nan 8.230 nan 0.000 0.474 102 D N 1.552 122.088 120.400 0.226 0.000 2.256 102 D HA 0.717 5.357 4.640 -0.001 0.000 0.246 102 D C -0.878 175.490 176.300 0.113 0.000 1.042 102 D CA -0.035 54.069 54.000 0.173 0.000 0.841 102 D CB 2.139 43.056 40.800 0.194 0.000 1.223 102 D HN 0.433 nan 8.370 nan 0.000 0.470 103 L N 1.174 122.457 121.223 0.101 0.000 2.346 103 L HA 0.534 4.874 4.340 -0.001 0.000 0.274 103 L C 1.021 177.925 176.870 0.057 0.000 1.007 103 L CA -0.565 54.320 54.840 0.075 0.000 0.818 103 L CB 1.884 43.994 42.059 0.085 0.000 1.284 103 L HN 0.396 nan 8.230 nan 0.000 0.424 104 G N 1.746 110.566 108.800 0.033 0.000 2.580 104 G HA2 0.400 4.360 3.960 -0.001 0.000 0.278 104 G HA3 0.400 4.360 3.960 -0.001 0.000 0.278 104 G C -1.786 173.125 174.900 0.018 0.000 1.212 104 G CA -0.787 44.321 45.100 0.013 0.000 0.939 104 G HN 0.571 nan 8.290 nan 0.000 0.513 105 P HA -0.176 nan 4.420 nan 0.000 0.217 105 P C 1.014 178.326 177.300 0.020 0.000 1.148 105 P CA 1.781 64.885 63.100 0.007 0.000 0.828 105 P CB 0.090 31.782 31.700 -0.013 0.000 0.783 106 D N -0.606 119.800 120.400 0.010 0.000 2.103 106 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 106 D C 1.702 178.008 176.300 0.009 0.000 0.978 106 D CA 1.837 55.840 54.000 0.005 0.000 0.829 106 D CB -0.932 39.866 40.800 -0.002 0.000 0.981 106 D HN 0.334 nan 8.370 nan 0.000 0.464 107 G N 0.170 108.980 108.800 0.015 0.000 2.227 107 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.168 107 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.168 107 G C 0.189 175.092 174.900 0.005 0.000 1.006 107 G CA -0.153 44.956 45.100 0.014 0.000 0.684 107 G HN 0.422 nan 8.290 nan 0.000 0.489 108 R N 0.139 120.640 120.500 0.003 0.000 2.500 108 R HA 0.669 5.008 4.340 -0.001 0.000 0.275 108 R C 0.412 176.715 176.300 0.005 0.000 1.051 108 R CA -0.765 55.333 56.100 -0.003 0.000 1.088 108 R CB 0.578 30.874 30.300 -0.008 0.000 1.063 108 R HN 0.358 nan 8.270 nan 0.000 0.511 109 L N 4.544 125.768 121.223 0.000 0.000 2.530 109 L HA 0.092 4.432 4.340 -0.001 0.000 0.273 109 L C -0.003 176.868 176.870 0.001 0.000 1.141 109 L CA 0.475 55.320 54.840 0.007 0.000 0.905 109 L CB 0.262 42.320 42.059 -0.002 0.000 1.202 109 L HN 0.724 nan 8.230 nan 0.000 0.473 110 L N 4.958 126.190 121.223 0.014 0.000 2.240 110 L HA 0.197 4.537 4.340 -0.001 0.000 0.211 110 L C 0.893 177.750 176.870 -0.021 0.000 1.106 110 L CA 1.116 55.958 54.840 0.004 0.000 0.793 110 L CB -0.598 41.475 42.059 0.023 0.000 0.927 110 L HN 0.921 nan 8.230 nan 0.000 0.446 111 R N -2.611 117.875 120.500 -0.024 0.000 4.498 111 R HA 0.428 4.768 4.340 -0.001 0.000 0.244 111 R C -0.777 175.441 176.300 -0.136 0.000 0.975 111 R CA -0.016 56.009 56.100 -0.124 0.000 1.233 111 R CB -0.552 29.618 30.300 -0.216 0.000 1.221 111 R HN -0.094 nan 8.270 nan 0.000 0.619 112 G N 1.532 110.218 108.800 -0.190 0.000 2.509 112 G HA2 0.718 4.677 3.960 -0.001 0.000 0.328 112 G HA3 0.718 4.677 3.960 -0.001 0.000 0.328 112 G C -1.553 173.175 174.900 -0.288 0.000 1.194 112 G CA -0.711 44.357 45.100 -0.053 0.000 0.967 112 G HN 0.373 nan 8.290 nan 0.000 0.488 113 Y N -1.223 119.104 120.300 0.045 0.000 2.576 113 Y HA 0.634 5.184 4.550 -0.001 0.000 0.346 113 Y C -0.218 175.704 175.900 0.036 0.000 1.018 113 Y CA -1.200 56.920 58.100 0.032 0.000 1.050 113 Y CB 2.926 41.393 38.460 0.012 0.000 1.280 113 Y HN 0.570 nan 8.280 nan 0.000 0.474 114 E N 1.733 122.065 120.200 0.219 0.000 2.593 114 E HA 0.291 4.641 4.350 -0.001 0.000 0.362 114 E C -2.005 174.786 176.600 0.317 0.000 0.962 114 E CA -0.509 56.010 56.400 0.198 0.000 0.760 114 E CB 0.437 30.286 29.700 0.249 0.000 1.521 114 E HN 0.635 nan 8.360 nan 0.000 0.384 115 Q N 2.024 121.897 119.800 0.121 0.000 2.418 115 Q HA 0.632 4.972 4.340 -0.001 0.000 0.282 115 Q C -1.034 174.944 176.000 -0.037 0.000 1.044 115 Q CA -1.082 54.867 55.803 0.243 0.000 0.813 115 Q CB 1.716 30.600 28.738 0.243 0.000 1.428 115 Q HN 0.315 nan 8.270 nan 0.000 0.402 116 Y N -0.292 120.201 120.300 0.323 0.000 2.662 116 Y HA 0.876 5.426 4.550 -0.001 0.000 0.335 116 Y C -0.643 175.451 175.900 0.323 0.000 1.066 116 Y CA -1.023 57.268 58.100 0.317 0.000 1.116 116 Y CB 2.564 41.248 38.460 0.373 0.000 1.308 116 Y HN 0.882 nan 8.280 nan 0.000 0.502 117 A N 0.807 123.893 122.820 0.443 0.000 2.465 117 A HA 0.547 4.867 4.320 -0.001 0.000 0.292 117 A C -2.517 175.275 177.584 0.347 0.000 1.041 117 A CA -0.577 51.681 52.037 0.370 0.000 0.718 117 A CB 0.654 19.801 19.000 0.246 0.000 1.266 117 A HN 0.621 nan 8.150 nan 0.000 0.403 118 Y N 2.226 122.639 120.300 0.188 0.000 2.335 118 Y HA 0.442 4.991 4.550 -0.001 0.000 0.339 118 Y C 0.075 176.010 175.900 0.058 0.000 0.987 118 Y CA -0.456 57.690 58.100 0.076 0.000 1.140 118 Y CB 0.831 39.294 38.460 0.005 0.000 1.173 118 Y HN 0.868 nan 8.280 nan 0.000 0.486 119 D N 4.689 124.880 120.400 -0.349 0.000 2.689 119 D HA -0.202 4.438 4.640 -0.001 0.000 0.237 119 D C 1.198 177.432 176.300 -0.110 0.000 1.148 119 D CA 1.779 55.588 54.000 -0.319 0.000 0.656 119 D CB -1.132 39.370 40.800 -0.498 0.000 1.050 119 D HN 1.176 nan 8.370 nan 0.000 0.426 120 G N -0.907 107.881 108.800 -0.019 0.000 2.383 120 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.229 120 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.229 120 G C 0.470 175.410 174.900 0.066 0.000 1.089 120 G CA 0.639 45.752 45.100 0.021 0.000 0.640 120 G HN 0.484 nan 8.290 nan 0.000 0.510 121 K N 1.315 121.764 120.400 0.082 0.000 2.118 121 K HA 0.411 4.731 4.320 -0.001 0.000 0.264 121 K C -0.531 176.192 176.600 0.205 0.000 1.000 121 K CA -0.782 55.581 56.287 0.125 0.000 0.929 121 K CB 0.608 33.176 32.500 0.113 0.000 1.021 121 K HN 0.155 nan 8.250 nan 0.000 0.463 122 D N 1.114 121.630 120.400 0.193 0.000 2.525 122 D HA -0.106 4.533 4.640 -0.001 0.000 0.235 122 D C 0.133 176.620 176.300 0.312 0.000 1.137 122 D CA 0.719 54.858 54.000 0.231 0.000 0.868 122 D CB 0.368 41.268 40.800 0.167 0.000 1.180 122 D HN 0.457 nan 8.370 nan 0.000 0.465 123 Y N 2.425 122.857 120.300 0.220 0.000 2.569 123 Y HA 0.411 4.961 4.550 -0.001 0.000 0.278 123 Y C 0.179 176.153 175.900 0.123 0.000 1.130 123 Y CA 0.113 58.335 58.100 0.204 0.000 1.280 123 Y CB 0.623 39.231 38.460 0.248 0.000 1.379 123 Y HN 0.434 nan 8.280 nan 0.000 0.508 124 I N 0.178 120.818 120.570 0.117 0.000 2.984 124 I HA 0.631 4.801 4.170 -0.001 0.000 0.303 124 I C -2.024 174.313 176.117 0.365 0.000 1.381 124 I CA -0.969 60.347 61.300 0.028 0.000 0.988 124 I CB 2.190 40.019 38.000 -0.285 0.000 1.307 124 I HN 0.111 nan 8.210 nan 0.000 0.460 125 A N 5.279 128.360 122.820 0.435 0.000 2.513 125 A HA 0.570 4.890 4.320 -0.001 0.000 0.296 125 A C -1.796 176.112 177.584 0.541 0.000 1.052 125 A CA -0.482 51.864 52.037 0.516 0.000 0.714 125 A CB 1.392 20.581 19.000 0.315 0.000 1.279 125 A HN 0.634 nan 8.150 nan 0.000 0.397 126 L N 2.487 123.984 121.223 0.457 0.000 2.534 126 L HA 0.193 4.533 4.340 -0.001 0.000 0.271 126 L C 0.172 176.983 176.870 -0.098 0.000 1.178 126 L CA 0.223 54.977 54.840 -0.143 0.000 0.907 126 L CB -0.284 41.592 42.059 -0.304 0.000 1.164 126 L HN 0.704 nan 8.230 nan 0.000 0.482 127 N N 3.192 121.795 118.700 -0.160 0.000 2.371 127 N HA -0.070 4.669 4.740 -0.001 0.000 0.243 127 N C 0.913 176.335 175.510 -0.145 0.000 1.287 127 N CA 0.136 53.126 53.050 -0.100 0.000 0.911 127 N CB 0.319 38.755 38.487 -0.085 0.000 1.142 127 N HN 0.703 nan 8.380 nan 0.000 0.451 128 E N 0.525 120.654 120.200 -0.119 0.000 2.187 128 E HA -0.261 4.089 4.350 -0.001 0.000 0.199 128 E C 0.584 177.101 176.600 -0.137 0.000 1.004 128 E CA 1.689 58.002 56.400 -0.144 0.000 0.813 128 E CB -0.020 29.614 29.700 -0.110 0.000 0.736 128 E HN 0.634 nan 8.360 nan 0.000 0.468 129 D N 0.557 120.883 120.400 -0.123 0.000 2.371 129 D HA -0.184 4.456 4.640 -0.001 0.000 0.221 129 D C 1.094 177.309 176.300 -0.140 0.000 0.986 129 D CA 0.649 54.581 54.000 -0.113 0.000 0.899 129 D CB -0.356 40.386 40.800 -0.096 0.000 0.902 129 D HN 0.484 nan 8.370 nan 0.000 0.530 130 L N -1.604 119.505 121.223 -0.191 0.000 4.179 130 L HA -0.306 4.034 4.340 -0.001 0.000 0.418 130 L C 1.296 178.011 176.870 -0.258 0.000 1.168 130 L CA 0.681 55.385 54.840 -0.227 0.000 0.972 130 L CB -1.471 40.501 42.059 -0.145 0.000 2.005 130 L HN 0.186 nan 8.230 nan 0.000 0.935 131 R N -1.187 119.151 120.500 -0.270 0.000 2.470 131 R HA 0.189 4.529 4.340 -0.001 0.000 0.210 131 R C 0.832 176.960 176.300 -0.287 0.000 0.873 131 R CA 0.786 56.749 56.100 -0.228 0.000 1.015 131 R CB 0.818 31.046 30.300 -0.120 0.000 1.348 131 R HN 0.430 nan 8.270 nan 0.000 0.650 132 S N -0.678 114.841 115.700 -0.303 0.000 2.648 132 S HA 0.574 5.043 4.470 -0.001 0.000 0.305 132 S C -0.901 173.503 174.600 -0.326 0.000 1.094 132 S CA -0.911 57.160 58.200 -0.214 0.000 0.983 132 S CB 1.409 64.575 63.200 -0.056 0.000 1.101 132 S HN 0.162 nan 8.310 nan 0.000 0.514 133 W N -0.203 121.134 121.300 0.061 0.000 2.869 133 W HA 0.698 5.357 4.660 -0.001 0.000 0.345 133 W C -0.392 176.142 176.519 0.025 0.000 1.191 133 W CA -0.690 56.697 57.345 0.071 0.000 1.104 133 W CB 1.227 30.749 29.460 0.104 0.000 1.471 133 W HN 0.579 nan 8.180 nan 0.000 0.612 134 T N 1.386 116.126 114.554 0.310 0.000 3.011 134 T HA 0.588 4.938 4.350 -0.001 0.000 0.303 134 T C -1.021 173.715 174.700 0.060 0.000 0.997 134 T CA -0.534 61.650 62.100 0.139 0.000 1.007 134 T CB 0.896 69.834 68.868 0.116 0.000 1.017 134 T HN 0.512 nan 8.240 nan 0.000 0.443 135 A N 2.217 125.016 122.820 -0.035 0.000 2.260 135 A HA 0.779 5.099 4.320 -0.001 0.000 0.308 135 A C 1.401 178.915 177.584 -0.117 0.000 1.254 135 A CA -0.221 51.717 52.037 -0.166 0.000 0.874 135 A CB 0.450 19.306 19.000 -0.240 0.000 1.153 135 A HN 1.016 nan 8.150 nan 0.000 0.527 136 A N 2.752 125.500 122.820 -0.119 0.000 1.873 136 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 136 A C 0.871 178.447 177.584 -0.014 0.000 1.193 136 A CA 2.239 54.264 52.037 -0.020 0.000 0.629 136 A CB -0.541 18.489 19.000 0.049 0.000 0.826 136 A HN 0.964 nan 8.150 nan 0.000 0.447 137 D N -4.462 115.908 120.400 -0.049 0.000 2.732 137 D HA 0.428 5.068 4.640 -0.001 0.000 0.292 137 D C 0.667 176.893 176.300 -0.123 0.000 1.135 137 D CA -0.013 53.972 54.000 -0.025 0.000 1.071 137 D CB 0.580 41.435 40.800 0.093 0.000 1.457 137 D HN -0.040 nan 8.370 nan 0.000 0.547 138 V N -0.156 119.695 119.914 -0.104 0.000 2.324 138 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 138 V C 2.517 178.441 176.094 -0.282 0.000 1.060 138 V CA 2.421 64.624 62.300 -0.162 0.000 1.042 138 V CB -1.560 30.196 31.823 -0.112 0.000 0.650 138 V HN 0.741 nan 8.190 nan 0.000 0.450 139 A N 0.552 123.156 122.820 -0.361 0.000 1.858 139 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 139 A C 2.492 179.708 177.584 -0.613 0.000 1.190 139 A CA 2.337 54.027 52.037 -0.579 0.000 0.617 139 A CB -1.083 17.265 19.000 -1.087 0.000 0.827 139 A HN 0.681 nan 8.150 nan 0.000 0.443 140 A N -0.418 122.070 122.820 -0.554 0.000 1.997 140 A HA -0.284 4.036 4.320 -0.001 0.000 0.221 140 A C 2.057 179.216 177.584 -0.710 0.000 1.172 140 A CA 1.824 53.336 52.037 -0.875 0.000 0.645 140 A CB -0.696 17.734 19.000 -0.950 0.000 0.813 140 A HN 0.720 nan 8.150 nan 0.000 0.454 141 Q N -0.363 119.131 119.800 -0.508 0.000 2.135 141 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 141 Q C 1.771 177.480 176.000 -0.484 0.000 0.981 141 Q CA 1.282 56.839 55.803 -0.410 0.000 0.856 141 Q CB -0.440 28.123 28.738 -0.291 0.000 0.902 141 Q HN 0.692 nan 8.270 nan 0.000 0.425 142 N N 0.431 118.754 118.700 -0.628 0.000 2.021 142 N HA -0.160 4.579 4.740 -0.001 0.000 0.198 142 N C 1.843 176.974 175.510 -0.631 0.000 1.041 142 N CA 2.110 54.715 53.050 -0.741 0.000 0.862 142 N CB -0.460 37.119 38.487 -1.513 0.000 1.048 142 N HN 0.261 nan 8.380 nan 0.000 0.427 143 T N 1.459 115.590 114.554 -0.706 0.000 2.788 143 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 143 T C 1.917 176.048 174.700 -0.949 0.000 1.044 143 T CA 1.109 62.732 62.100 -0.795 0.000 1.139 143 T CB -0.115 68.234 68.868 -0.865 0.000 0.867 143 T HN 0.382 nan 8.240 nan 0.000 0.454 144 Q N 1.326 120.696 119.800 -0.717 0.000 1.967 144 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 144 Q C 2.532 178.353 176.000 -0.298 0.000 0.985 144 Q CA 1.658 57.147 55.803 -0.524 0.000 0.839 144 Q CB -0.152 28.401 28.738 -0.308 0.000 0.906 144 Q HN 0.598 nan 8.270 nan 0.000 0.423 145 R N 0.339 120.702 120.500 -0.228 0.000 2.159 145 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 145 R C 2.107 178.358 176.300 -0.082 0.000 1.131 145 R CA 1.821 57.852 56.100 -0.116 0.000 0.982 145 R CB -0.382 29.848 30.300 -0.117 0.000 0.868 145 R HN 0.168 nan 8.270 nan 0.000 0.453 146 K N 0.019 120.331 120.400 -0.146 0.000 2.155 146 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 146 K C 1.249 177.924 176.600 0.125 0.000 1.052 146 K CA 1.032 57.295 56.287 -0.040 0.000 0.948 146 K CB -0.014 32.439 32.500 -0.079 0.000 0.728 146 K HN 0.236 nan 8.250 nan 0.000 0.448 147 W N 2.140 123.324 121.300 -0.194 0.000 2.476 147 W HA 0.046 4.706 4.660 -0.000 0.000 0.281 147 W C 1.660 178.176 176.519 -0.005 0.000 1.230 147 W CA 0.432 57.668 57.345 -0.182 0.000 1.287 147 W CB -0.357 28.787 29.460 -0.528 0.000 1.108 147 W HN 0.227 nan 8.180 nan 0.000 0.567 148 E N 0.211 120.549 120.200 0.230 0.000 2.047 148 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 148 E C 2.325 179.015 176.600 0.150 0.000 0.987 148 E CA 1.375 57.915 56.400 0.233 0.000 0.799 148 E CB -0.588 29.217 29.700 0.176 0.000 0.752 148 E HN 0.079 nan 8.360 nan 0.000 0.449 149 A N 1.428 124.310 122.820 0.103 0.000 1.986 149 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 149 A C 2.162 179.792 177.584 0.078 0.000 1.171 149 A CA 1.723 53.803 52.037 0.072 0.000 0.640 149 A CB -0.344 18.685 19.000 0.048 0.000 0.811 149 A HN 0.262 nan 8.150 nan 0.000 0.451 150 A N -1.247 121.635 122.820 0.103 0.000 2.500 150 A HA 0.441 4.761 4.320 -0.001 0.000 0.267 150 A C 0.227 177.859 177.584 0.079 0.000 1.290 150 A CA 0.526 52.611 52.037 0.080 0.000 0.928 150 A CB -0.301 18.743 19.000 0.074 0.000 1.066 150 A HN 0.377 nan 8.150 nan 0.000 0.516 151 D N -1.261 119.206 120.400 0.113 0.000 2.733 151 D HA -0.171 4.469 4.640 -0.001 0.000 0.232 151 D C 0.925 177.288 176.300 0.106 0.000 1.161 151 D CA 0.968 55.036 54.000 0.114 0.000 0.653 151 D CB -1.599 39.241 40.800 0.067 0.000 1.052 151 D HN 0.253 nan 8.370 nan 0.000 0.424 152 V N -0.418 119.570 119.914 0.124 0.000 2.407 152 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 152 V C 2.586 178.775 176.094 0.158 0.000 1.055 152 V CA 2.199 64.505 62.300 0.010 0.000 1.049 152 V CB -0.478 31.160 31.823 -0.308 0.000 0.662 152 V HN 0.603 nan 8.190 nan 0.000 0.455 153 A N -0.262 122.789 122.820 0.385 0.000 1.940 153 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 153 A C 2.105 179.705 177.584 0.027 0.000 1.176 153 A CA 1.957 54.099 52.037 0.176 0.000 0.631 153 A CB -0.471 18.491 19.000 -0.065 0.000 0.814 153 A HN 0.525 nan 8.150 nan 0.000 0.446 154 E N 0.563 120.792 120.200 0.049 0.000 2.033 154 E HA -0.186 4.164 4.350 -0.001 0.000 0.199 154 E C 2.528 179.142 176.600 0.023 0.000 1.011 154 E CA 1.991 58.404 56.400 0.022 0.000 0.815 154 E CB -0.466 29.251 29.700 0.029 0.000 0.755 154 E HN 0.783 nan 8.360 nan 0.000 0.451 155 S N -0.267 115.448 115.700 0.025 0.000 2.382 155 S HA -0.206 4.264 4.470 -0.001 0.000 0.228 155 S C 2.000 176.629 174.600 0.047 0.000 1.027 155 S CA 1.457 59.673 58.200 0.026 0.000 0.991 155 S CB -0.284 62.914 63.200 -0.003 0.000 0.823 155 S HN 0.103 nan 8.310 nan 0.000 0.469 156 M N 1.929 121.549 119.600 0.033 0.000 2.132 156 M HA 0.148 4.628 4.480 -0.001 0.000 0.263 156 M C 2.303 178.658 176.300 0.091 0.000 1.065 156 M CA 1.357 56.688 55.300 0.052 0.000 1.122 156 M CB -0.759 31.874 32.600 0.054 0.000 1.365 156 M HN 0.351 nan 8.290 nan 0.000 0.411 157 R N -0.708 119.809 120.500 0.028 0.000 2.096 157 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 157 R C 1.961 178.289 176.300 0.047 0.000 1.127 157 R CA 1.475 57.583 56.100 0.012 0.000 0.968 157 R CB -0.346 29.932 30.300 -0.037 0.000 0.861 157 R HN 0.454 nan 8.270 nan 0.000 0.440 158 A N -0.193 122.664 122.820 0.061 0.000 1.933 158 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 158 A C 1.932 179.574 177.584 0.096 0.000 1.175 158 A CA 1.257 53.330 52.037 0.061 0.000 0.628 158 A CB -0.706 18.328 19.000 0.057 0.000 0.814 158 A HN 0.615 nan 8.150 nan 0.000 0.444 159 Y N 0.456 120.767 120.300 0.019 0.000 2.133 159 Y HA -0.114 4.436 4.550 -0.001 0.000 0.287 159 Y C 1.954 177.887 175.900 0.055 0.000 1.134 159 Y CA 1.801 59.925 58.100 0.040 0.000 1.133 159 Y CB -0.315 38.163 38.460 0.030 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.502 160 L N 0.275 121.630 121.223 0.219 0.000 2.042 160 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 160 L C 2.079 178.943 176.870 -0.010 0.000 1.076 160 L CA 2.031 56.938 54.840 0.111 0.000 0.749 160 L CB -0.544 41.598 42.059 0.138 0.000 0.893 160 L HN 0.368 nan 8.230 nan 0.000 0.432 161 E N -0.809 119.387 120.200 -0.008 0.000 2.442 161 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 161 E C 1.646 178.220 176.600 -0.043 0.000 1.030 161 E CA 0.466 56.852 56.400 -0.024 0.000 0.869 161 E CB 0.237 29.927 29.700 -0.016 0.000 0.857 161 E HN 0.542 nan 8.360 nan 0.000 0.505 162 G N 0.977 109.738 108.800 -0.064 0.000 2.508 162 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 162 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 162 G C 1.161 175.998 174.900 -0.105 0.000 2.004 162 G CA 0.148 45.208 45.100 -0.067 0.000 0.750 162 G HN 0.068 nan 8.290 nan 0.000 0.730 163 Q N -0.567 119.158 119.800 -0.125 0.000 2.082 163 Q HA -0.253 4.086 4.340 -0.001 0.000 0.211 163 Q C 2.529 178.474 176.000 -0.093 0.000 1.002 163 Q CA 2.608 58.374 55.803 -0.061 0.000 0.868 163 Q CB -0.652 28.028 28.738 -0.096 0.000 0.931 163 Q HN 0.462 nan 8.270 nan 0.000 0.414 164 c N -0.811 117.500 118.600 -0.481 0.000 2.393 164 c HA -0.141 4.429 4.570 -0.001 0.000 0.276 164 c C 2.623 176.708 174.090 -0.008 0.000 1.215 164 c CA 1.239 57.426 56.329 -0.237 0.000 1.743 164 c CB -0.961 41.391 42.510 -0.264 0.000 2.044 164 c HN 0.559 nan 8.230 nan 0.000 0.464 165 V N 0.416 120.302 119.914 -0.047 0.000 2.515 165 V HA -0.172 3.948 4.120 -0.001 0.000 0.250 165 V C 2.305 178.373 176.094 -0.044 0.000 1.058 165 V CA 2.254 64.542 62.300 -0.019 0.000 1.064 165 V CB -0.754 31.050 31.823 -0.031 0.000 0.675 165 V HN 0.614 nan 8.190 nan 0.000 0.461 166 E N -1.280 118.872 120.200 -0.080 0.000 2.072 166 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 166 E C 2.038 178.484 176.600 -0.257 0.000 0.982 166 E CA 1.362 57.654 56.400 -0.179 0.000 0.803 166 E CB -0.162 29.399 29.700 -0.233 0.000 0.755 166 E HN 0.694 nan 8.360 nan 0.000 0.453 167 W N 0.734 121.932 121.300 -0.170 0.000 2.407 167 W HA -0.097 4.563 4.660 -0.000 0.000 0.305 167 W C 2.134 178.431 176.519 -0.371 0.000 1.196 167 W CA 0.078 57.242 57.345 -0.302 0.000 1.311 167 W CB -0.422 28.913 29.460 -0.207 0.000 1.135 167 W HN 0.094 nan 8.180 nan 0.000 0.514 168 L N 1.434 122.732 121.223 0.124 0.000 2.103 168 L HA -0.195 4.144 4.340 -0.001 0.000 0.215 168 L C -0.987 175.872 176.870 -0.017 0.000 1.080 168 L CA 2.296 57.211 54.840 0.125 0.000 0.764 168 L CB -1.830 40.300 42.059 0.119 0.000 0.890 168 L HN -0.170 nan 8.230 nan 0.000 0.435 169 P HA -0.095 nan 4.420 nan 0.000 0.219 169 P C 1.562 178.761 177.300 -0.168 0.000 1.154 169 P CA 1.142 64.159 63.100 -0.137 0.000 0.826 169 P CB -0.085 31.537 31.700 -0.130 0.000 0.795 170 R N -0.936 119.427 120.500 -0.227 0.000 2.081 170 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 170 R C 1.844 178.101 176.300 -0.071 0.000 1.131 170 R CA 1.591 57.566 56.100 -0.208 0.000 0.960 170 R CB -0.743 29.349 30.300 -0.348 0.000 0.856 170 R HN 0.107 nan 8.270 nan 0.000 0.436 171 Y N 0.765 121.066 120.300 0.002 0.000 2.242 171 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 171 Y C 2.077 177.656 175.900 -0.536 0.000 1.137 171 Y CA 0.882 58.871 58.100 -0.184 0.000 1.181 171 Y CB -0.486 37.861 38.460 -0.188 0.000 0.989 171 Y HN 0.037 nan 8.280 nan 0.000 0.527 172 L N -0.535 120.535 121.223 -0.255 0.000 2.093 172 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 172 L C 2.483 179.174 176.870 -0.298 0.000 1.085 172 L CA 1.429 56.044 54.840 -0.375 0.000 0.755 172 L CB -0.399 41.431 42.059 -0.382 0.000 0.904 172 L HN 0.095 nan 8.230 nan 0.000 0.435 173 E N 1.165 121.246 120.200 -0.198 0.000 2.015 173 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 173 E C 2.066 178.597 176.600 -0.116 0.000 0.991 173 E CA 1.658 57.977 56.400 -0.136 0.000 0.802 173 E CB -0.039 29.601 29.700 -0.099 0.000 0.759 173 E HN 0.251 nan 8.360 nan 0.000 0.447 174 K N -0.645 119.711 120.400 -0.072 0.000 2.103 174 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 174 K C 2.078 178.632 176.600 -0.077 0.000 1.048 174 K CA 1.207 57.503 56.287 0.016 0.000 0.930 174 K CB -0.372 32.240 32.500 0.187 0.000 0.716 174 K HN 0.274 nan 8.250 nan 0.000 0.444 175 G N 1.682 110.226 108.800 -0.427 0.000 2.744 175 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.211 175 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.211 175 G C 1.070 175.742 174.900 -0.380 0.000 1.143 175 G CA 0.080 44.707 45.100 -0.789 0.000 0.788 175 G HN 0.232 nan 8.290 nan 0.000 0.534 176 K N 0.916 121.173 120.400 -0.240 0.000 2.008 176 K HA -0.334 3.986 4.320 -0.001 0.000 0.231 176 K C 2.000 178.547 176.600 -0.088 0.000 1.031 176 K CA 2.364 58.568 56.287 -0.139 0.000 0.995 176 K CB -0.441 32.010 32.500 -0.082 0.000 0.747 176 K HN 0.416 nan 8.250 nan 0.000 0.447 177 E N -0.748 119.424 120.200 -0.047 0.000 2.448 177 E HA -0.182 4.168 4.350 -0.001 0.000 0.203 177 E C 1.469 178.059 176.600 -0.016 0.000 1.046 177 E CA 1.466 57.858 56.400 -0.013 0.000 0.871 177 E CB -0.055 29.653 29.700 0.013 0.000 0.790 177 E HN 0.726 nan 8.360 nan 0.000 0.545 178 T N -3.833 110.690 114.554 -0.052 0.000 3.254 178 T HA 0.114 4.464 4.350 -0.001 0.000 0.267 178 T C 1.720 176.345 174.700 -0.125 0.000 0.946 178 T CA -0.422 61.638 62.100 -0.068 0.000 0.991 178 T CB -0.400 68.456 68.868 -0.020 0.000 1.205 178 T HN 0.003 nan 8.240 nan 0.000 0.494 179 L N 0.969 122.098 121.223 -0.157 0.000 2.093 179 L HA 0.145 4.485 4.340 -0.001 0.000 0.208 179 L C 1.884 178.782 176.870 0.047 0.000 1.085 179 L CA 1.202 55.980 54.840 -0.102 0.000 0.755 179 L CB -0.459 41.431 42.059 -0.282 0.000 0.904 179 L HN 0.334 nan 8.230 nan 0.000 0.435 180 Q N 0.847 120.642 119.800 -0.009 0.000 2.579 180 Q HA 0.258 4.598 4.340 -0.001 0.000 0.344 180 Q C -0.629 175.425 176.000 0.091 0.000 0.997 180 Q CA 0.025 55.872 55.803 0.073 0.000 0.991 180 Q CB 0.349 29.083 28.738 -0.006 0.000 1.279 180 Q HN 0.340 nan 8.270 nan 0.000 0.420 181 R N 0.151 120.728 120.500 0.129 0.000 2.668 181 R HA 0.384 4.724 4.340 -0.001 0.000 0.272 181 R C -0.880 175.554 176.300 0.224 0.000 1.019 181 R CA -0.538 55.640 56.100 0.130 0.000 0.894 181 R CB 1.971 32.321 30.300 0.083 0.000 1.228 181 R HN 0.103 nan 8.270 nan 0.000 0.460 182 T N -1.325 113.351 114.554 0.204 0.000 2.815 182 T HA 0.360 4.710 4.350 -0.001 0.000 0.289 182 T C -0.743 174.127 174.700 0.284 0.000 1.000 182 T CA -1.055 61.207 62.100 0.271 0.000 0.958 182 T CB 1.426 70.383 68.868 0.148 0.000 0.944 182 T HN 0.278 nan 8.240 nan 0.000 0.442 183 D N 5.908 126.536 120.400 0.380 0.000 2.359 183 D HA 0.312 4.952 4.640 -0.001 0.000 0.230 183 D C -2.059 174.472 176.300 0.384 0.000 1.118 183 D CA -1.521 52.672 54.000 0.321 0.000 0.844 183 D CB 1.730 42.699 40.800 0.282 0.000 1.059 183 D HN 0.393 nan 8.370 nan 0.000 0.493 184 P HA 0.104 nan 4.420 nan 0.000 0.270 184 P C -2.560 174.866 177.300 0.210 0.000 1.223 184 P CA -1.098 62.181 63.100 0.298 0.000 0.785 184 P CB 0.048 31.891 31.700 0.238 0.000 0.923 185 P HA 0.181 nan 4.420 nan 0.000 0.275 185 P C -0.574 176.836 177.300 0.183 0.000 1.227 185 P CA -0.061 63.109 63.100 0.118 0.000 0.781 185 P CB 0.729 32.289 31.700 -0.233 0.000 0.906 186 K N 1.893 122.417 120.400 0.207 0.000 2.267 186 K HA 0.328 4.648 4.320 -0.001 0.000 0.282 186 K C 0.707 177.413 176.600 0.176 0.000 1.078 186 K CA -0.301 56.072 56.287 0.144 0.000 0.903 186 K CB 0.599 33.168 32.500 0.116 0.000 1.111 186 K HN 0.509 nan 8.250 nan 0.000 0.475 187 T N 0.154 114.779 114.554 0.119 0.000 2.940 187 T HA 0.493 4.843 4.350 -0.001 0.000 0.288 187 T C -0.530 174.323 174.700 0.256 0.000 1.033 187 T CA -0.754 61.458 62.100 0.187 0.000 1.033 187 T CB 1.514 70.424 68.868 0.069 0.000 1.079 187 T HN 0.804 nan 8.240 nan 0.000 0.496 188 H N -1.218 117.940 119.070 0.146 0.000 3.020 188 H HA 0.435 4.990 4.556 -0.001 0.000 0.303 188 H C -2.371 173.127 175.328 0.283 0.000 1.332 188 H CA -0.794 55.340 56.048 0.144 0.000 1.282 188 H CB 0.533 30.342 29.762 0.078 0.000 1.928 188 H HN 0.614 nan 8.280 nan 0.000 0.519 189 V N 2.408 122.363 119.914 0.068 0.000 2.581 189 V HA 0.583 4.702 4.120 -0.001 0.000 0.303 189 V C 0.513 176.654 176.094 0.079 0.000 1.041 189 V CA -0.029 62.342 62.300 0.117 0.000 0.907 189 V CB 1.554 33.549 31.823 0.288 0.000 0.994 189 V HN 1.023 nan 8.190 nan 0.000 0.442 190 T N -0.159 114.408 114.554 0.022 0.000 2.887 190 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 190 T C -0.807 173.552 174.700 -0.570 0.000 1.021 190 T CA -0.629 61.383 62.100 -0.147 0.000 1.000 190 T CB 1.749 70.600 68.868 -0.029 0.000 1.034 190 T HN 0.741 nan 8.240 nan 0.000 0.467 191 H N 1.783 120.293 119.070 -0.933 0.000 2.481 191 H HA 0.322 4.877 4.556 -0.001 0.000 0.333 191 H C -0.972 173.760 175.328 -0.992 0.000 1.066 191 H CA -0.529 54.803 56.048 -1.193 0.000 1.209 191 H CB 0.780 29.446 29.762 -1.827 0.000 1.445 191 H HN 0.715 nan 8.280 nan 0.000 0.488 192 H N 5.492 124.149 119.070 -0.688 0.000 2.991 192 H HA 0.226 4.781 4.556 -0.001 0.000 0.304 192 H C -2.590 172.460 175.328 -0.462 0.000 1.040 192 H CA -1.941 53.857 56.048 -0.416 0.000 1.410 192 H CB 1.464 31.054 29.762 -0.286 0.000 1.529 192 H HN 0.480 nan 8.280 nan 0.000 0.509 193 P HA -0.061 nan 4.420 nan 0.000 0.266 193 P C 0.718 177.951 177.300 -0.112 0.000 1.193 193 P CA 0.119 63.120 63.100 -0.164 0.000 0.770 193 P CB 1.250 32.928 31.700 -0.036 0.000 0.836 194 V N 0.116 119.970 119.914 -0.101 0.000 3.451 194 V HA 0.237 4.357 4.120 -0.001 0.000 0.288 194 V C 0.541 176.615 176.094 -0.034 0.000 1.502 194 V CA 0.642 62.899 62.300 -0.073 0.000 1.026 194 V CB 0.418 32.185 31.823 -0.093 0.000 0.840 194 V HN 0.759 nan 8.190 nan 0.000 0.437 195 S N -0.700 114.994 115.700 -0.011 0.000 2.636 195 S HA 0.115 4.585 4.470 -0.001 0.000 0.266 195 S C -1.003 173.640 174.600 0.071 0.000 1.116 195 S CA 0.111 58.331 58.200 0.033 0.000 0.893 195 S CB 0.618 63.842 63.200 0.039 0.000 1.171 195 S HN 0.143 nan 8.310 nan 0.000 0.482 196 D N 0.016 120.508 120.400 0.152 0.000 2.347 196 D HA 0.106 4.746 4.640 -0.001 0.000 0.213 196 D C 0.726 177.065 176.300 0.065 0.000 0.985 196 D CA 0.969 55.051 54.000 0.137 0.000 0.879 196 D CB -0.058 40.857 40.800 0.190 0.000 0.919 196 D HN 0.534 nan 8.370 nan 0.000 0.526 197 H N -0.093 118.975 119.070 -0.005 0.000 3.058 197 H HA 0.334 4.890 4.556 -0.001 0.000 0.258 197 H C -0.047 175.272 175.328 -0.016 0.000 1.015 197 H CA 0.105 56.151 56.048 -0.003 0.000 1.210 197 H CB 1.050 30.810 29.762 -0.003 0.000 1.481 197 H HN 0.026 nan 8.280 nan 0.000 0.492 198 E N 0.025 120.268 120.200 0.072 0.000 2.314 198 E HA 0.713 5.063 4.350 -0.001 0.000 0.272 198 E C -1.098 175.442 176.600 -0.099 0.000 0.884 198 E CA -0.943 55.446 56.400 -0.019 0.000 0.753 198 E CB 2.953 32.636 29.700 -0.029 0.000 1.213 198 E HN 0.210 nan 8.360 nan 0.000 0.432 199 A N 1.597 124.304 122.820 -0.189 0.000 2.384 199 A HA 0.738 5.058 4.320 -0.001 0.000 0.312 199 A C -0.628 176.690 177.584 -0.442 0.000 1.113 199 A CA -0.621 51.188 52.037 -0.380 0.000 0.779 199 A CB 1.755 20.424 19.000 -0.552 0.000 1.307 199 A HN 0.447 nan 8.150 nan 0.000 0.436 200 T N 2.102 116.360 114.554 -0.493 0.000 2.758 200 T HA 0.513 4.863 4.350 -0.001 0.000 0.285 200 T C -0.386 174.015 174.700 -0.499 0.000 0.981 200 T CA -0.011 61.849 62.100 -0.401 0.000 0.965 200 T CB 0.174 68.908 68.868 -0.223 0.000 0.927 200 T HN 0.421 nan 8.240 nan 0.000 0.448 201 L N 3.666 124.576 121.223 -0.522 0.000 2.307 201 L HA 0.618 4.958 4.340 -0.001 0.000 0.282 201 L C 0.453 177.223 176.870 -0.168 0.000 1.051 201 L CA -0.750 53.824 54.840 -0.443 0.000 0.804 201 L CB 1.275 42.940 42.059 -0.657 0.000 1.197 201 L HN 0.404 nan 8.230 nan 0.000 0.431 202 R N 2.643 123.142 120.500 -0.001 0.000 2.476 202 R HA 0.373 4.713 4.340 -0.001 0.000 0.305 202 R C -1.422 174.921 176.300 0.070 0.000 0.965 202 R CA -0.497 55.607 56.100 0.006 0.000 0.867 202 R CB 1.629 31.743 30.300 -0.310 0.000 1.176 202 R HN 0.692 nan 8.270 nan 0.000 0.447 203 c N 6.564 125.252 118.600 0.146 0.000 2.303 203 c HA 0.493 5.063 4.570 -0.001 0.000 0.341 203 c C -0.670 173.366 174.090 -0.090 0.000 1.244 203 c CA -0.601 55.716 56.329 -0.021 0.000 1.765 203 c CB -0.751 41.562 42.510 -0.329 0.000 2.379 203 c HN 0.844 nan 8.230 nan 0.000 0.530 204 W N 4.002 125.325 121.300 0.038 0.000 2.449 204 W HA 0.596 5.256 4.660 -0.001 0.000 0.331 204 W C 0.059 176.677 176.519 0.165 0.000 1.119 204 W CA -0.387 57.057 57.345 0.164 0.000 1.240 204 W CB 1.098 30.674 29.460 0.194 0.000 1.251 204 W HN 0.857 nan 8.180 nan 0.000 0.576 205 A N 3.483 126.584 122.820 0.467 0.000 2.547 205 A HA 0.758 5.078 4.320 -0.001 0.000 0.279 205 A C -1.801 176.127 177.584 0.573 0.000 1.088 205 A CA -0.542 51.681 52.037 0.309 0.000 0.796 205 A CB 0.061 19.054 19.000 -0.012 0.000 1.308 205 A HN 0.512 nan 8.150 nan 0.000 0.415 206 L N 0.167 121.716 121.223 0.544 0.000 2.415 206 L HA 0.953 5.292 4.340 -0.001 0.000 0.256 206 L C 0.989 178.103 176.870 0.407 0.000 1.010 206 L CA 0.047 55.199 54.840 0.520 0.000 0.826 206 L CB 1.268 43.547 42.059 0.367 0.000 1.405 206 L HN 1.609 nan 8.230 nan 0.000 0.410 207 G N 0.337 109.261 108.800 0.206 0.000 2.198 207 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.257 207 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.257 207 G C -0.280 174.739 174.900 0.199 0.000 1.042 207 G CA 0.601 45.778 45.100 0.129 0.000 0.791 207 G HN 0.851 nan 8.290 nan 0.000 0.502 208 F N -1.558 118.484 119.950 0.153 0.000 2.470 208 F HA 0.882 5.409 4.527 -0.001 0.000 0.329 208 F C -0.325 175.688 175.800 0.355 0.000 1.072 208 F CA -2.577 55.494 58.000 0.119 0.000 0.989 208 F CB 1.377 40.221 39.000 -0.260 0.000 1.193 208 F HN 0.140 nan 8.300 nan 0.000 0.481 209 Y N 3.086 123.668 120.300 0.469 0.000 2.442 209 Y HA 0.482 5.031 4.550 -0.001 0.000 0.330 209 Y C -2.858 173.338 175.900 0.495 0.000 1.100 209 Y CA -2.427 55.946 58.100 0.455 0.000 1.034 209 Y CB 2.413 41.069 38.460 0.327 0.000 1.285 209 Y HN 0.530 nan 8.280 nan 0.000 0.440 210 P HA 0.169 nan 4.420 nan 0.000 0.286 210 P C -0.080 177.056 177.300 -0.273 0.000 1.293 210 P CA 0.479 63.070 63.100 -0.848 0.000 0.770 210 P CB 0.947 32.272 31.700 -0.626 0.000 1.206 211 A N -0.848 121.577 122.820 -0.658 0.000 1.969 211 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 211 A C 1.185 178.692 177.584 -0.128 0.000 1.169 211 A CA 1.148 52.755 52.037 -0.717 0.000 0.635 211 A CB -1.168 17.145 19.000 -1.145 0.000 0.810 211 A HN 0.597 nan 8.150 nan 0.000 0.445 212 E N 0.099 120.239 120.200 -0.100 0.000 2.465 212 E HA 0.303 4.653 4.350 -0.001 0.000 0.260 212 E C -0.523 176.138 176.600 0.101 0.000 0.980 212 E CA 0.482 56.865 56.400 -0.028 0.000 0.927 212 E CB 0.148 29.800 29.700 -0.079 0.000 0.934 212 E HN 0.272 nan 8.360 nan 0.000 0.459 213 I N 3.045 123.636 120.570 0.035 0.000 2.882 213 I HA 0.239 4.408 4.170 -0.001 0.000 0.298 213 I C -1.293 174.787 176.117 -0.061 0.000 1.462 213 I CA -0.354 60.935 61.300 -0.019 0.000 1.000 213 I CB 2.387 40.236 38.000 -0.253 0.000 1.340 213 I HN 0.498 nan 8.210 nan 0.000 0.462 214 T N 6.476 120.985 114.554 -0.075 0.000 2.881 214 T HA 0.620 4.970 4.350 -0.001 0.000 0.291 214 T C -0.721 173.935 174.700 -0.073 0.000 0.990 214 T CA -0.386 61.678 62.100 -0.061 0.000 0.976 214 T CB 1.280 70.124 68.868 -0.040 0.000 0.970 214 T HN 0.268 nan 8.240 nan 0.000 0.438 215 L N 3.745 124.923 121.223 -0.074 0.000 2.341 215 L HA 0.704 5.043 4.340 -0.001 0.000 0.278 215 L C -0.159 176.672 176.870 -0.066 0.000 1.005 215 L CA -0.859 53.921 54.840 -0.099 0.000 0.818 215 L CB 2.015 44.002 42.059 -0.120 0.000 1.259 215 L HN 0.644 nan 8.230 nan 0.000 0.418 216 T N -1.041 113.471 114.554 -0.070 0.000 2.916 216 T HA 0.360 4.710 4.350 -0.001 0.000 0.298 216 T C -1.183 173.527 174.700 0.016 0.000 1.031 216 T CA -0.584 61.532 62.100 0.026 0.000 0.993 216 T CB 1.437 70.352 68.868 0.079 0.000 1.045 216 T HN 0.390 nan 8.240 nan 0.000 0.454 217 W N 2.078 123.458 121.300 0.132 0.000 2.349 217 W HA 0.475 5.135 4.660 -0.001 0.000 0.309 217 W C 0.272 176.907 176.519 0.193 0.000 1.083 217 W CA -0.532 56.909 57.345 0.159 0.000 1.224 217 W CB 1.242 30.785 29.460 0.138 0.000 1.256 217 W HN 0.498 nan 8.180 nan 0.000 0.461 218 Q N 3.168 123.324 119.800 0.593 0.000 2.312 218 Q HA 0.403 4.743 4.340 -0.001 0.000 0.263 218 Q C -0.251 175.917 176.000 0.280 0.000 0.995 218 Q CA -1.032 55.000 55.803 0.381 0.000 0.853 218 Q CB 2.111 31.067 28.738 0.364 0.000 1.300 218 Q HN 0.161 nan 8.270 nan 0.000 0.448 219 R N 2.945 123.478 120.500 0.055 0.000 2.310 219 R HA 0.137 4.477 4.340 -0.001 0.000 0.316 219 R C -1.164 175.048 176.300 -0.146 0.000 1.004 219 R CA 0.095 56.035 56.100 -0.268 0.000 0.900 219 R CB 0.033 30.015 30.300 -0.530 0.000 1.152 219 R HN 0.792 nan 8.270 nan 0.000 0.513 220 D N 2.960 123.306 120.400 -0.090 0.000 3.091 220 D HA -0.163 4.476 4.640 -0.001 0.000 0.216 220 D C 0.619 176.925 176.300 0.010 0.000 1.129 220 D CA 1.514 55.491 54.000 -0.039 0.000 0.913 220 D CB -1.182 39.582 40.800 -0.061 0.000 1.101 220 D HN 0.956 nan 8.370 nan 0.000 0.426 221 G N -0.146 108.686 108.800 0.053 0.000 2.157 221 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.239 221 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.239 221 G C -0.066 174.864 174.900 0.050 0.000 0.982 221 G CA 0.389 45.533 45.100 0.074 0.000 0.650 221 G HN 0.388 nan 8.290 nan 0.000 0.527 222 E N 0.859 121.085 120.200 0.044 0.000 2.134 222 E HA 0.504 4.853 4.350 -0.001 0.000 0.278 222 E C -0.211 176.433 176.600 0.074 0.000 0.959 222 E CA -0.650 55.772 56.400 0.037 0.000 0.783 222 E CB 0.714 30.421 29.700 0.011 0.000 1.095 222 E HN 0.228 nan 8.360 nan 0.000 0.399 223 D N 2.560 123.001 120.400 0.067 0.000 2.487 223 D HA -0.037 4.603 4.640 -0.001 0.000 0.243 223 D C -0.124 176.242 176.300 0.110 0.000 1.154 223 D CA 0.619 54.676 54.000 0.094 0.000 0.876 223 D CB 0.655 41.488 40.800 0.055 0.000 1.161 223 D HN 0.216 nan 8.370 nan 0.000 0.478 224 Q N 1.886 121.787 119.800 0.168 0.000 2.241 224 Q HA 0.048 4.387 4.340 -0.001 0.000 0.296 224 Q C 1.117 177.207 176.000 0.149 0.000 0.889 224 Q CA -0.027 55.876 55.803 0.165 0.000 1.089 224 Q CB 0.270 29.150 28.738 0.237 0.000 1.195 224 Q HN 0.646 nan 8.270 nan 0.000 0.451 225 T N -2.968 111.655 114.554 0.115 0.000 2.969 225 T HA -0.202 4.147 4.350 -0.001 0.000 0.271 225 T C 1.399 176.142 174.700 0.071 0.000 1.127 225 T CA 1.276 63.431 62.100 0.091 0.000 1.102 225 T CB 0.173 69.077 68.868 0.061 0.000 0.855 225 T HN 0.329 nan 8.240 nan 0.000 0.536 226 Q N 0.589 120.428 119.800 0.065 0.000 2.165 226 Q HA 0.036 4.375 4.340 -0.001 0.000 0.197 226 Q C 1.439 177.466 176.000 0.045 0.000 0.952 226 Q CA 1.022 56.853 55.803 0.047 0.000 0.848 226 Q CB 0.186 28.947 28.738 0.039 0.000 0.931 226 Q HN 0.584 nan 8.270 nan 0.000 0.470 227 D N 0.787 121.221 120.400 0.056 0.000 2.328 227 D HA 0.040 4.679 4.640 -0.001 0.000 0.221 227 D C -0.104 176.218 176.300 0.036 0.000 1.072 227 D CA 0.354 54.376 54.000 0.037 0.000 0.850 227 D CB 0.414 41.235 40.800 0.035 0.000 0.922 227 D HN 0.046 nan 8.370 nan 0.000 0.516 228 T N 1.019 115.621 114.554 0.080 0.000 2.845 228 T HA 0.212 4.561 4.350 -0.001 0.000 0.288 228 T C 0.104 174.857 174.700 0.089 0.000 0.980 228 T CA -0.461 61.713 62.100 0.123 0.000 1.071 228 T CB 2.180 71.173 68.868 0.210 0.000 0.941 228 T HN 0.008 nan 8.240 nan 0.000 0.487 229 E N 3.627 123.888 120.200 0.101 0.000 2.133 229 E HA 0.438 4.788 4.350 -0.001 0.000 0.274 229 E C -1.152 175.465 176.600 0.028 0.000 0.930 229 E CA -0.608 55.828 56.400 0.060 0.000 0.770 229 E CB 0.588 30.340 29.700 0.087 0.000 1.104 229 E HN 0.502 nan 8.360 nan 0.000 0.403 230 L N 5.340 126.522 121.223 -0.068 0.000 2.313 230 L HA 0.415 4.754 4.340 -0.001 0.000 0.283 230 L C -0.205 176.470 176.870 -0.325 0.000 1.013 230 L CA -1.284 53.456 54.840 -0.167 0.000 0.816 230 L CB 1.670 43.672 42.059 -0.095 0.000 1.236 230 L HN 0.482 nan 8.230 nan 0.000 0.419 231 V N -0.002 119.548 119.914 -0.607 0.000 2.567 231 V HA 0.320 4.440 4.120 -0.001 0.000 0.289 231 V C 0.236 176.112 176.094 -0.364 0.000 1.049 231 V CA -0.820 61.102 62.300 -0.630 0.000 0.969 231 V CB 1.446 32.591 31.823 -1.129 0.000 0.995 231 V HN 0.889 nan 8.190 nan 0.000 0.471 232 E N 3.174 123.235 120.200 -0.230 0.000 2.415 232 E HA 0.044 4.393 4.350 -0.001 0.000 0.260 232 E C 0.063 176.609 176.600 -0.090 0.000 1.016 232 E CA -0.294 56.029 56.400 -0.129 0.000 0.924 232 E CB 0.400 30.046 29.700 -0.090 0.000 0.961 232 E HN 0.883 nan 8.360 nan 0.000 0.459 233 T N 5.675 120.207 114.554 -0.035 0.000 2.903 233 T HA -0.083 4.266 4.350 -0.001 0.000 0.299 233 T C 0.296 175.052 174.700 0.093 0.000 1.041 233 T CA 0.572 62.708 62.100 0.061 0.000 1.138 233 T CB 0.028 68.947 68.868 0.084 0.000 1.040 233 T HN 0.542 nan 8.240 nan 0.000 0.524 234 R N 3.317 123.908 120.500 0.152 0.000 2.888 234 R HA 0.617 4.956 4.340 -0.001 0.000 0.264 234 R C -3.287 173.119 176.300 0.177 0.000 1.045 234 R CA -2.470 53.719 56.100 0.149 0.000 0.962 234 R CB 1.370 31.714 30.300 0.074 0.000 1.210 234 R HN 0.269 nan 8.270 nan 0.000 0.479 235 P HA 0.144 nan 4.420 nan 0.000 0.287 235 P C -0.038 177.157 177.300 -0.175 0.000 1.281 235 P CA -0.199 62.768 63.100 -0.222 0.000 0.781 235 P CB 1.764 33.367 31.700 -0.161 0.000 0.903 236 A N 3.632 126.299 122.820 -0.254 0.000 2.067 236 A HA 0.206 4.526 4.320 -0.001 0.000 0.219 236 A C 1.687 179.204 177.584 -0.113 0.000 1.158 236 A CA 1.511 53.471 52.037 -0.129 0.000 0.661 236 A CB -1.316 17.607 19.000 -0.128 0.000 0.801 236 A HN 0.696 nan 8.150 nan 0.000 0.452 237 G N -0.472 108.228 108.800 -0.166 0.000 2.179 237 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 237 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 237 G C 0.192 175.028 174.900 -0.106 0.000 0.990 237 G CA 0.874 45.905 45.100 -0.114 0.000 0.646 237 G HN 0.894 nan 8.290 nan 0.000 0.517 238 D N -1.122 119.201 120.400 -0.128 0.000 2.540 238 D HA 0.468 5.108 4.640 -0.001 0.000 0.229 238 D C 1.590 177.830 176.300 -0.101 0.000 1.250 238 D CA 0.857 54.802 54.000 -0.092 0.000 0.817 238 D CB -0.123 40.639 40.800 -0.063 0.000 1.060 238 D HN 1.517 nan 8.370 nan 0.000 0.508 239 G N 0.321 109.021 108.800 -0.166 0.000 2.436 239 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.204 239 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.204 239 G C 0.590 175.398 174.900 -0.154 0.000 1.026 239 G CA 0.118 45.143 45.100 -0.125 0.000 0.658 239 G HN 0.688 nan 8.290 nan 0.000 0.499 240 T N -0.219 114.231 114.554 -0.174 0.000 2.788 240 T HA 0.736 5.086 4.350 -0.001 0.000 0.280 240 T C -0.010 174.372 174.700 -0.530 0.000 0.984 240 T CA -0.193 61.839 62.100 -0.113 0.000 0.972 240 T CB 1.704 70.549 68.868 -0.038 0.000 1.039 240 T HN 0.378 nan 8.240 nan 0.000 0.530 241 F N -0.503 119.113 119.950 -0.558 0.000 2.654 241 F HA 0.615 5.141 4.527 -0.001 0.000 0.334 241 F C 0.454 175.725 175.800 -0.882 0.000 1.078 241 F CA -1.077 56.492 58.000 -0.718 0.000 0.986 241 F CB 1.997 40.550 39.000 -0.746 0.000 1.362 241 F HN 0.564 nan 8.300 nan 0.000 0.498 242 Q N 0.396 120.149 119.800 -0.079 0.000 2.528 242 Q HA 0.721 5.061 4.340 -0.001 0.000 0.289 242 Q C -1.510 174.759 176.000 0.448 0.000 1.091 242 Q CA -1.353 54.633 55.803 0.304 0.000 0.797 242 Q CB 3.777 32.683 28.738 0.280 0.000 1.466 242 Q HN 0.544 nan 8.270 nan 0.000 0.436 243 K N 0.827 121.498 120.400 0.452 0.000 2.774 243 K HA 0.344 4.663 4.320 -0.001 0.000 0.283 243 K C -2.229 174.468 176.600 0.161 0.000 1.050 243 K CA -0.570 55.833 56.287 0.194 0.000 0.872 243 K CB 1.508 34.135 32.500 0.212 0.000 1.434 243 K HN 0.776 nan 8.250 nan 0.000 0.372 244 W N 1.247 122.474 121.300 -0.123 0.000 3.372 244 W HA 0.767 5.427 4.660 -0.001 0.000 0.315 244 W C -1.927 174.467 176.519 -0.207 0.000 1.223 244 W CA -0.942 56.218 57.345 -0.308 0.000 1.202 244 W CB 1.127 30.088 29.460 -0.832 0.000 1.367 244 W HN 0.688 nan 8.180 nan 0.000 0.531 245 A N 2.052 125.021 122.820 0.248 0.000 2.342 245 A HA 0.911 5.230 4.320 -0.001 0.000 0.323 245 A C -0.959 176.953 177.584 0.547 0.000 1.125 245 A CA -0.519 51.697 52.037 0.298 0.000 0.785 245 A CB 1.251 20.341 19.000 0.150 0.000 1.221 245 A HN 1.232 nan 8.150 nan 0.000 0.463 246 A N 1.272 124.386 122.820 0.491 0.000 2.386 246 A HA 0.803 5.122 4.320 -0.001 0.000 0.311 246 A C -1.059 176.553 177.584 0.047 0.000 1.068 246 A CA -0.638 51.570 52.037 0.285 0.000 0.743 246 A CB 1.656 20.787 19.000 0.218 0.000 1.258 246 A HN 1.954 nan 8.150 nan 0.000 0.429 247 V N 2.665 122.391 119.914 -0.313 0.000 2.760 247 V HA 0.563 4.682 4.120 -0.001 0.000 0.309 247 V C -0.855 174.945 176.094 -0.489 0.000 1.077 247 V CA -0.477 61.569 62.300 -0.423 0.000 0.910 247 V CB 2.146 33.554 31.823 -0.692 0.000 1.008 247 V HN 0.841 nan 8.190 nan 0.000 0.424 248 V N 6.696 126.413 119.914 -0.330 0.000 2.546 248 V HA 0.621 4.740 4.120 -0.001 0.000 0.284 248 V C 0.044 175.915 176.094 -0.371 0.000 1.050 248 V CA 0.211 62.327 62.300 -0.308 0.000 0.981 248 V CB 1.411 33.132 31.823 -0.171 0.000 0.990 248 V HN 0.979 nan 8.190 nan 0.000 0.474 249 V N 2.971 122.655 119.914 -0.383 0.000 3.007 249 V HA 0.713 4.833 4.120 -0.001 0.000 0.311 249 V C -3.023 173.003 176.094 -0.113 0.000 1.120 249 V CA -2.898 59.207 62.300 -0.324 0.000 0.980 249 V CB 2.278 33.685 31.823 -0.693 0.000 1.033 249 V HN 0.651 nan 8.190 nan 0.000 0.429 250 P HA 0.288 nan 4.420 nan 0.000 0.271 250 P C -0.129 177.205 177.300 0.056 0.000 1.226 250 P CA 0.298 63.426 63.100 0.048 0.000 0.765 250 P CB 0.612 32.360 31.700 0.081 0.000 0.835 251 S N 2.705 118.429 115.700 0.040 0.000 2.593 251 S HA 0.250 4.720 4.470 -0.001 0.000 0.300 251 S C 1.645 176.291 174.600 0.076 0.000 1.267 251 S CA 0.918 59.156 58.200 0.065 0.000 1.065 251 S CB -0.530 62.686 63.200 0.027 0.000 0.807 251 S HN 0.923 nan 8.310 nan 0.000 0.499 252 G N 2.904 111.777 108.800 0.121 0.000 2.490 252 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.214 252 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.214 252 G C 0.465 175.439 174.900 0.124 0.000 1.151 252 G CA 0.092 45.255 45.100 0.107 0.000 0.684 252 G HN 0.656 nan 8.290 nan 0.000 0.518 253 E N 1.705 121.985 120.200 0.135 0.000 2.520 253 E HA 0.029 4.379 4.350 -0.001 0.000 0.201 253 E C 1.884 178.649 176.600 0.275 0.000 1.122 253 E CA 0.509 57.012 56.400 0.172 0.000 0.896 253 E CB -0.022 29.789 29.700 0.185 0.000 0.891 253 E HN 0.695 nan 8.360 nan 0.000 0.533 254 E N 0.908 121.262 120.200 0.257 0.000 2.049 254 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 254 E C 1.678 178.483 176.600 0.341 0.000 1.007 254 E CA 1.014 57.610 56.400 0.326 0.000 0.809 254 E CB -0.283 29.711 29.700 0.489 0.000 0.749 254 E HN 0.285 nan 8.360 nan 0.000 0.450 255 Q N 0.375 120.308 119.800 0.221 0.000 2.508 255 Q HA -0.049 4.290 4.340 -0.001 0.000 0.214 255 Q C 1.943 178.027 176.000 0.140 0.000 0.979 255 Q CA 0.517 56.410 55.803 0.151 0.000 0.911 255 Q CB -0.301 28.467 28.738 0.051 0.000 0.969 255 Q HN 0.254 nan 8.270 nan 0.000 0.504 256 R N -0.542 120.047 120.500 0.148 0.000 2.189 256 R HA -0.022 4.318 4.340 -0.001 0.000 0.218 256 R C -0.001 176.238 176.300 -0.101 0.000 1.074 256 R CA 0.427 56.514 56.100 -0.023 0.000 0.991 256 R CB 0.240 30.455 30.300 -0.142 0.000 0.883 256 R HN 0.253 nan 8.270 nan 0.000 0.457 257 Y N -0.097 120.268 120.300 0.108 0.000 2.361 257 Y HA 0.204 4.753 4.550 -0.001 0.000 0.332 257 Y C 0.461 176.585 175.900 0.373 0.000 1.101 257 Y CA -0.659 57.554 58.100 0.188 0.000 1.137 257 Y CB 1.886 40.328 38.460 -0.029 0.000 1.207 257 Y HN -0.128 nan 8.280 nan 0.000 0.463 258 T N -0.986 113.934 114.554 0.609 0.000 2.912 258 T HA 0.455 4.805 4.350 -0.001 0.000 0.299 258 T C -1.155 173.584 174.700 0.066 0.000 1.052 258 T CA -0.854 61.443 62.100 0.329 0.000 0.996 258 T CB 1.092 70.006 68.868 0.077 0.000 1.070 258 T HN 0.798 nan 8.240 nan 0.000 0.465 259 c N 4.015 122.337 118.600 -0.463 0.000 2.319 259 c HA 0.620 5.189 4.570 -0.001 0.000 0.335 259 c C -0.476 173.213 174.090 -0.668 0.000 1.274 259 c CA -0.377 55.401 56.329 -0.918 0.000 1.806 259 c CB -0.595 41.125 42.510 -1.316 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.411 123.323 119.070 -0.262 0.000 2.511 260 H HA 0.477 5.032 4.556 -0.001 0.000 0.328 260 H C -0.693 174.558 175.328 -0.128 0.000 1.044 260 H CA -0.158 55.814 56.048 -0.126 0.000 1.212 260 H CB 1.739 31.460 29.762 -0.069 0.000 1.428 260 H HN 0.510 nan 8.280 nan 0.000 0.483 261 V N 4.625 124.549 119.914 0.018 0.000 2.417 261 V HA 0.227 4.347 4.120 -0.001 0.000 0.291 261 V C -0.130 175.964 176.094 0.000 0.000 1.024 261 V CA -0.675 61.616 62.300 -0.015 0.000 0.861 261 V CB 1.891 33.715 31.823 0.000 0.000 0.985 261 V HN 0.706 nan 8.190 nan 0.000 0.436 262 Q N 3.414 123.197 119.800 -0.028 0.000 2.325 262 Q HA 0.610 4.950 4.340 -0.001 0.000 0.270 262 Q C -1.362 174.647 176.000 0.014 0.000 1.020 262 Q CA -0.649 55.142 55.803 -0.020 0.000 0.785 262 Q CB 2.691 31.413 28.738 -0.027 0.000 1.259 262 Q HN 0.834 nan 8.270 nan 0.000 0.452 263 H N 0.294 119.293 119.070 -0.117 0.000 3.012 263 H HA 0.092 4.648 4.556 -0.001 0.000 0.367 263 H C -0.283 175.004 175.328 -0.068 0.000 1.211 263 H CA -0.651 55.334 56.048 -0.105 0.000 1.139 263 H CB 1.490 31.183 29.762 -0.115 0.000 1.838 263 H HN 0.704 nan 8.280 nan 0.000 0.550 264 E N 1.418 121.283 120.200 -0.559 0.000 2.485 264 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 264 E C 0.374 176.851 176.600 -0.205 0.000 1.098 264 E CA 0.508 56.713 56.400 -0.325 0.000 0.878 264 E CB 0.078 29.593 29.700 -0.307 0.000 0.939 264 E HN 0.631 nan 8.360 nan 0.000 0.503 265 G N 0.943 109.678 108.800 -0.108 0.000 3.192 265 G HA2 0.207 4.167 3.960 -0.001 0.000 0.239 265 G HA3 0.207 4.167 3.960 -0.001 0.000 0.239 265 G C 0.238 175.169 174.900 0.052 0.000 1.084 265 G CA -0.393 44.749 45.100 0.069 0.000 0.784 265 G HN 0.117 nan 8.290 nan 0.000 0.540 266 L N 1.259 122.476 121.223 -0.011 0.000 2.324 266 L HA 0.321 4.661 4.340 -0.001 0.000 0.274 266 L C -1.644 175.174 176.870 -0.087 0.000 1.012 266 L CA -1.782 52.998 54.840 -0.099 0.000 0.859 266 L CB 2.234 44.160 42.059 -0.221 0.000 1.224 266 L HN -0.115 nan 8.230 nan 0.000 0.429 267 P HA -0.138 nan 4.420 nan 0.000 0.215 267 P C -0.144 177.125 177.300 -0.051 0.000 1.157 267 P CA 1.354 64.428 63.100 -0.043 0.000 0.874 267 P CB 0.220 31.906 31.700 -0.023 0.000 0.790 268 K N -0.420 119.942 120.400 -0.064 0.000 2.394 268 K HA 0.384 4.704 4.320 -0.001 0.000 0.260 268 K C -2.567 173.975 176.600 -0.097 0.000 0.967 268 K CA -2.503 53.754 56.287 -0.051 0.000 0.855 268 K CB 0.736 33.226 32.500 -0.016 0.000 1.101 268 K HN -0.084 nan 8.250 nan 0.000 0.433 269 P HA -0.090 nan 4.420 nan 0.000 0.266 269 P C -0.400 176.892 177.300 -0.014 0.000 1.180 269 P CA 0.467 63.532 63.100 -0.058 0.000 0.765 269 P CB 0.360 32.072 31.700 0.020 0.000 0.806 270 H N 0.779 119.868 119.070 0.032 0.000 2.525 270 H HA 0.347 4.903 4.556 -0.001 0.000 0.339 270 H C 0.035 175.355 175.328 -0.014 0.000 1.109 270 H CA 0.355 56.410 56.048 0.012 0.000 1.352 270 H CB 0.597 30.359 29.762 -0.001 0.000 1.461 270 H HN 0.216 nan 8.280 nan 0.000 0.533 271 T N 5.421 120.032 114.554 0.096 0.000 2.949 271 T HA 0.412 4.761 4.350 -0.001 0.000 0.300 271 T C -0.606 174.043 174.700 -0.086 0.000 0.988 271 T CA -0.739 61.304 62.100 -0.094 0.000 0.993 271 T CB 0.400 69.243 68.868 -0.042 0.000 0.984 271 T HN 0.282 nan 8.240 nan 0.000 0.442 272 L N 1.393 122.531 121.223 -0.142 0.000 2.303 272 L HA 0.917 5.257 4.340 -0.001 0.000 0.256 272 L C -0.466 176.405 176.870 0.001 0.000 1.034 272 L CA -1.316 53.493 54.840 -0.051 0.000 0.832 272 L CB 1.092 43.135 42.059 -0.027 0.000 1.403 272 L HN 0.590 nan 8.230 nan 0.000 0.419 273 K N -1.211 119.250 120.400 0.101 0.000 2.512 273 K HA 0.519 4.839 4.320 -0.001 0.000 0.263 273 K C -1.569 175.200 176.600 0.281 0.000 0.966 273 K CA -0.741 55.684 56.287 0.229 0.000 0.851 273 K CB 1.655 34.262 32.500 0.179 0.000 1.395 273 K HN 0.601 nan 8.250 nan 0.000 0.440 274 W N 2.401 123.798 121.300 0.161 0.000 2.158 274 W HA 0.153 4.812 4.660 -0.001 0.000 0.339 274 W C -0.875 175.667 176.519 0.037 0.000 1.294 274 W CA 0.281 57.685 57.345 0.099 0.000 1.231 274 W CB 0.558 30.076 29.460 0.097 0.000 1.143 274 W HN 0.627 nan 8.180 nan 0.000 0.571 275 E N 6.818 126.617 120.200 -0.668 0.000 2.241 275 E HA 0.202 4.552 4.350 -0.001 0.000 0.263 275 E C -1.997 173.971 176.600 -1.053 0.000 0.882 275 E CA -1.508 54.444 56.400 -0.748 0.000 0.769 275 E CB 2.804 32.342 29.700 -0.271 0.000 1.185 275 E HN 0.307 nan 8.360 nan 0.000 0.415 276 P HA 0.087 nan 4.420 nan 0.000 0.314 276 P C -0.139 176.929 177.300 -0.387 0.000 0.901 276 P CA -0.035 62.621 63.100 -0.739 0.000 1.510 276 P CB 0.332 31.321 31.700 -1.185 0.000 0.918 277 H N 1.738 120.461 119.070 -0.578 0.000 3.174 277 H HA -0.132 4.423 4.556 -0.001 0.000 0.309 277 H C 0.743 175.749 175.328 -0.537 0.000 0.994 277 H CA 2.084 57.740 56.048 -0.654 0.000 1.291 277 H CB -0.542 28.663 29.762 -0.927 0.000 1.160 277 H HN 0.308 nan 8.280 nan 0.000 0.603 278 H N 0.000 118.988 119.070 -0.137 0.000 2.539 278 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 278 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 278 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496