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 3eo1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ETVLTQSPGT LSLSPGERAT LScRASQSLG SSYLAWYQQK PGQAPRLLIY DATA SEQUENCE GASSRAPGIP DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYADSPITFG DATA SEQUENCE QGTRLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 T N 1.330 115.885 114.554 0.003 0.000 3.313 2 T HA 0.257 4.607 4.350 0.000 0.000 0.333 2 T C -0.436 174.267 174.700 0.005 0.000 0.904 2 T CA -0.551 61.547 62.100 -0.003 0.000 1.079 2 T CB 1.376 70.233 68.868 -0.020 0.000 1.017 2 T HN 0.106 nan 8.240 nan 0.000 0.471 3 V N 1.999 121.922 119.914 0.015 0.000 2.567 3 V HA 0.844 4.964 4.120 0.000 0.000 0.289 3 V C -0.434 175.677 176.094 0.030 0.000 1.049 3 V CA -0.768 61.549 62.300 0.028 0.000 0.969 3 V CB 0.809 32.652 31.823 0.033 0.000 0.995 3 V HN 0.567 nan 8.190 nan 0.000 0.471 4 L N 3.560 124.806 121.223 0.039 0.000 2.331 4 L HA 0.802 5.142 4.340 0.000 0.000 0.268 4 L C 0.433 177.336 176.870 0.056 0.000 1.015 4 L CA -0.032 54.832 54.840 0.040 0.000 0.807 4 L CB 2.187 44.258 42.059 0.019 0.000 1.293 4 L HN 0.867 nan 8.230 nan 0.000 0.451 5 T N 0.724 115.316 114.554 0.063 0.000 3.186 5 T HA 0.350 4.700 4.350 0.000 0.000 0.320 5 T C -0.880 173.873 174.700 0.088 0.000 0.955 5 T CA -0.756 61.385 62.100 0.068 0.000 1.030 5 T CB 0.987 69.889 68.868 0.057 0.000 1.013 5 T HN 0.514 nan 8.240 nan 0.000 0.454 6 Q N 1.545 121.403 119.800 0.097 0.000 2.212 6 Q HA 0.874 5.214 4.340 0.000 0.000 0.238 6 Q C -0.407 175.654 176.000 0.102 0.000 0.955 6 Q CA -1.114 54.771 55.803 0.136 0.000 0.906 6 Q CB 1.424 30.262 28.738 0.167 0.000 1.215 6 Q HN 0.656 nan 8.270 nan 0.000 0.478 7 S N -0.944 114.820 115.700 0.106 0.000 2.558 7 S HA 0.502 4.972 4.470 0.000 0.000 0.277 7 S C -2.915 171.714 174.600 0.047 0.000 1.143 7 S CA -1.259 56.980 58.200 0.064 0.000 0.865 7 S CB 1.272 64.503 63.200 0.052 0.000 1.102 7 S HN 0.501 nan 8.310 nan 0.000 0.454 8 P HA 0.270 nan 4.420 nan 0.000 0.275 8 P C 1.051 178.369 177.300 0.031 0.000 1.266 8 P CA -0.157 62.958 63.100 0.025 0.000 0.793 8 P CB 0.190 31.899 31.700 0.014 0.000 1.074 9 G N -0.112 108.703 108.800 0.025 0.000 2.443 9 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 9 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 9 G C 0.055 174.970 174.900 0.026 0.000 1.131 9 G CA 0.718 45.832 45.100 0.023 0.000 0.775 9 G HN 0.577 nan 8.290 nan 0.000 0.547 10 T N -0.188 114.381 114.554 0.026 0.000 3.109 10 T HA 0.479 4.829 4.350 0.000 0.000 0.311 10 T C -1.284 173.440 174.700 0.041 0.000 1.011 10 T CA -0.432 61.691 62.100 0.039 0.000 1.026 10 T CB 2.228 71.112 68.868 0.027 0.000 1.047 10 T HN 0.064 nan 8.240 nan 0.000 0.448 11 L N 3.788 125.043 121.223 0.053 0.000 2.319 11 L HA 0.676 5.016 4.340 0.000 0.000 0.281 11 L C -0.357 176.570 176.870 0.094 0.000 1.005 11 L CA -0.419 54.447 54.840 0.043 0.000 0.828 11 L CB 1.109 43.164 42.059 -0.007 0.000 1.227 11 L HN 0.753 nan 8.230 nan 0.000 0.415 12 S N 5.792 121.562 115.700 0.117 0.000 2.449 12 S HA 0.849 5.320 4.470 0.000 0.000 0.310 12 S C -0.656 174.050 174.600 0.176 0.000 1.096 12 S CA -0.728 57.590 58.200 0.196 0.000 1.095 12 S CB 1.588 64.927 63.200 0.232 0.000 1.007 12 S HN 0.562 nan 8.310 nan 0.000 0.474 13 L N 1.080 122.445 121.223 0.237 0.000 2.600 13 L HA 0.616 4.956 4.340 0.000 0.000 0.257 13 L C -0.322 176.716 176.870 0.280 0.000 1.048 13 L CA -0.816 54.139 54.840 0.191 0.000 0.869 13 L CB 2.310 44.427 42.059 0.097 0.000 1.482 13 L HN 0.713 nan 8.230 nan 0.000 0.408 14 S N 0.616 116.425 115.700 0.181 0.000 2.541 14 S HA 0.564 5.034 4.470 0.000 0.000 0.283 14 S C -2.537 172.187 174.600 0.206 0.000 1.196 14 S CA -1.310 56.991 58.200 0.169 0.000 1.062 14 S CB 1.389 64.633 63.200 0.074 0.000 1.009 14 S HN 0.224 nan 8.310 nan 0.000 0.502 15 P HA 0.140 nan 4.420 nan 0.000 0.263 15 P C 0.896 178.255 177.300 0.100 0.000 1.168 15 P CA 1.592 64.823 63.100 0.218 0.000 0.759 15 P CB 0.169 31.975 31.700 0.176 0.000 0.782 16 G N 1.720 110.556 108.800 0.060 0.000 2.308 16 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 16 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 16 G C 0.214 175.112 174.900 -0.003 0.000 1.032 16 G CA -0.311 44.802 45.100 0.021 0.000 0.623 16 G HN 0.548 nan 8.290 nan 0.000 0.506 17 E N 0.694 120.897 120.200 0.005 0.000 2.409 17 E HA 0.371 4.721 4.350 0.000 0.000 0.257 17 E C 0.492 177.051 176.600 -0.067 0.000 1.150 17 E CA -0.465 55.923 56.400 -0.019 0.000 0.942 17 E CB 0.597 30.299 29.700 0.004 0.000 0.979 17 E HN 0.308 nan 8.360 nan 0.000 0.447 18 R N 0.958 121.411 120.500 -0.078 0.000 2.207 18 R HA 0.364 4.704 4.340 0.000 0.000 0.334 18 R C -1.259 174.955 176.300 -0.145 0.000 1.013 18 R CA -0.298 55.729 56.100 -0.121 0.000 0.858 18 R CB 0.850 31.088 30.300 -0.104 0.000 1.094 18 R HN 0.476 nan 8.270 nan 0.000 0.457 19 A N 3.398 126.090 122.820 -0.213 0.000 2.290 19 A HA 0.386 4.706 4.320 0.000 0.000 0.310 19 A C -0.542 176.886 177.584 -0.260 0.000 1.202 19 A CA -0.354 51.539 52.037 -0.239 0.000 0.837 19 A CB 1.131 19.933 19.000 -0.330 0.000 1.139 19 A HN 0.699 nan 8.150 nan 0.000 0.509 20 T N 3.886 118.318 114.554 -0.203 0.000 3.155 20 T HA 0.327 4.677 4.350 0.000 0.000 0.384 20 T C -0.474 174.125 174.700 -0.167 0.000 1.351 20 T CA -0.010 61.974 62.100 -0.192 0.000 1.198 20 T CB -0.140 68.651 68.868 -0.127 0.000 1.106 20 T HN 0.524 nan 8.240 nan 0.000 0.564 21 L N 4.105 125.184 121.223 -0.240 0.000 2.260 21 L HA 0.514 4.854 4.340 0.000 0.000 0.289 21 L C 0.511 177.358 176.870 -0.038 0.000 1.057 21 L CA -0.218 54.532 54.840 -0.149 0.000 0.811 21 L CB 0.537 42.456 42.059 -0.233 0.000 1.184 21 L HN 0.615 nan 8.230 nan 0.000 0.429 22 S N 3.830 119.596 115.700 0.111 0.000 2.638 22 S HA 0.617 5.087 4.470 0.000 0.000 0.298 22 S C -0.645 174.167 174.600 0.355 0.000 1.111 22 S CA -0.813 57.529 58.200 0.235 0.000 1.027 22 S CB 1.919 65.193 63.200 0.123 0.000 1.064 22 S HN 0.732 nan 8.310 nan 0.000 0.525 23 c N 2.834 121.668 118.600 0.390 0.000 2.516 23 c HA 0.741 5.311 4.570 0.000 0.000 0.338 23 c C -0.798 173.426 174.090 0.223 0.000 1.132 23 c CA -0.625 55.864 56.329 0.266 0.000 1.310 23 c CB 0.355 42.958 42.510 0.155 0.000 1.898 23 c HN 1.151 nan 8.230 nan 0.000 0.452 24 R N 4.928 125.515 120.500 0.144 0.000 2.275 24 R HA 0.747 5.087 4.340 0.000 0.000 0.326 24 R C -0.136 176.220 176.300 0.094 0.000 0.973 24 R CA -0.227 55.940 56.100 0.111 0.000 0.854 24 R CB 1.127 31.468 30.300 0.069 0.000 1.156 24 R HN 0.821 nan 8.270 nan 0.000 0.487 25 A N 2.506 125.397 122.820 0.119 0.000 2.386 25 A HA 0.163 4.483 4.320 0.000 0.000 0.248 25 A C 1.241 178.855 177.584 0.051 0.000 1.082 25 A CA -0.211 51.878 52.037 0.086 0.000 0.789 25 A CB 1.207 20.281 19.000 0.124 0.000 1.025 25 A HN 0.921 nan 8.150 nan 0.000 0.490 26 S N 0.819 116.538 115.700 0.032 0.000 2.404 26 S HA -0.137 4.333 4.470 0.000 0.000 0.216 26 S C 1.033 175.642 174.600 0.014 0.000 1.039 26 S CA 1.888 60.100 58.200 0.020 0.000 1.062 26 S CB -0.432 62.776 63.200 0.013 0.000 1.046 26 S HN 0.800 nan 8.310 nan 0.000 0.415 27 Q N 0.892 120.696 119.800 0.008 0.000 2.199 27 Q HA 0.527 4.867 4.340 0.000 0.000 0.232 27 Q C -0.122 175.884 176.000 0.010 0.000 0.969 27 Q CA -0.268 55.535 55.803 -0.000 0.000 0.925 27 Q CB 1.261 29.990 28.738 -0.014 0.000 1.198 27 Q HN 0.408 nan 8.270 nan 0.000 0.494 28 S N -0.080 115.620 115.700 0.001 0.000 2.589 28 S HA 0.220 4.690 4.470 0.000 0.000 0.265 28 S C -0.047 174.563 174.600 0.017 0.000 1.342 28 S CA -0.157 58.051 58.200 0.015 0.000 1.005 28 S CB 0.096 63.291 63.200 -0.008 0.000 0.909 28 S HN 0.517 nan 8.310 nan 0.000 0.555 29 L N 2.990 124.264 121.223 0.085 0.000 3.431 29 L HA 0.351 4.691 4.340 0.000 0.000 0.316 29 L C 1.370 178.309 176.870 0.114 0.000 1.305 29 L CA -0.131 54.740 54.840 0.052 0.000 0.995 29 L CB -0.511 41.606 42.059 0.097 0.000 1.411 29 L HN 1.018 nan 8.230 nan 0.000 0.610 30 G N 1.408 110.258 108.800 0.083 0.000 2.685 30 G HA2 -0.366 3.594 3.960 0.000 0.000 0.329 30 G HA3 -0.366 3.594 3.960 0.000 0.000 0.329 30 G C 0.129 175.176 174.900 0.245 0.000 1.271 30 G CA 0.555 45.720 45.100 0.108 0.000 1.003 30 G HN 0.449 nan 8.290 nan 0.000 0.549 31 S N -1.843 114.037 115.700 0.299 0.000 2.550 31 S HA 0.573 5.043 4.470 0.000 0.000 0.270 31 S C 0.113 174.863 174.600 0.250 0.000 1.145 31 S CA 1.062 59.447 58.200 0.309 0.000 0.852 31 S CB 1.179 64.494 63.200 0.192 0.000 1.119 31 S HN 2.214 nan 8.310 nan 0.000 0.465 32 S N 1.606 117.359 115.700 0.090 0.000 3.867 32 S HA -0.144 4.327 4.470 0.000 0.000 0.334 32 S C -0.694 173.598 174.600 -0.513 0.000 1.069 32 S CA 1.143 59.261 58.200 -0.138 0.000 0.977 32 S CB -1.992 61.114 63.200 -0.156 0.000 0.889 32 S HN 0.784 nan 8.310 nan 0.000 0.484 33 Y N -0.431 119.631 120.300 -0.397 0.000 2.979 33 Y HA 0.455 5.005 4.550 0.000 0.000 0.251 33 Y C -0.158 175.039 175.900 -1.171 0.000 1.092 33 Y CA -0.548 56.948 58.100 -1.007 0.000 1.206 33 Y CB 0.891 39.012 38.460 -0.564 0.000 1.254 33 Y HN 0.451 nan 8.280 nan 0.000 0.625 34 L N 1.304 122.089 121.223 -0.730 0.000 2.505 34 L HA 0.914 5.254 4.340 0.000 0.000 0.266 34 L C -1.347 175.327 176.870 -0.327 0.000 0.954 34 L CA -0.383 54.062 54.840 -0.658 0.000 0.852 34 L CB 1.506 42.800 42.059 -1.277 0.000 1.282 34 L HN 0.082 nan 8.230 nan 0.000 0.403 35 A N 4.125 126.827 122.820 -0.198 0.000 2.322 35 A HA 0.837 5.157 4.320 0.000 0.000 0.327 35 A C -2.015 175.297 177.584 -0.453 0.000 1.134 35 A CA -0.504 51.423 52.037 -0.183 0.000 0.831 35 A CB 1.028 19.952 19.000 -0.127 0.000 1.288 35 A HN 0.739 nan 8.150 nan 0.000 0.472 36 W N 0.326 121.484 121.300 -0.237 0.000 2.538 36 W HA 0.619 5.279 4.660 0.000 0.000 0.322 36 W C -1.109 175.305 176.519 -0.175 0.000 1.028 36 W CA 0.062 57.361 57.345 -0.076 0.000 1.228 36 W CB 1.285 30.806 29.460 0.101 0.000 1.356 36 W HN 0.631 nan 8.180 nan 0.000 0.452 37 Y N 1.231 121.819 120.300 0.480 0.000 2.567 37 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 37 Y C 0.206 176.233 175.900 0.211 0.000 1.106 37 Y CA -1.220 57.060 58.100 0.299 0.000 1.157 37 Y CB 1.958 40.540 38.460 0.205 0.000 1.277 37 Y HN 0.282 nan 8.280 nan 0.000 0.490 38 Q N 1.628 121.525 119.800 0.162 0.000 2.394 38 Q HA 0.424 4.764 4.340 0.000 0.000 0.273 38 Q C -1.759 174.205 176.000 -0.060 0.000 1.089 38 Q CA -0.908 54.734 55.803 -0.268 0.000 0.812 38 Q CB 2.297 30.805 28.738 -0.384 0.000 1.353 38 Q HN 0.789 nan 8.270 nan 0.000 0.438 39 Q N 3.049 122.818 119.800 -0.052 0.000 2.483 39 Q HA 0.286 4.626 4.340 0.000 0.000 0.245 39 Q C -1.564 174.460 176.000 0.040 0.000 0.902 39 Q CA -0.329 55.492 55.803 0.030 0.000 0.767 39 Q CB 1.429 30.244 28.738 0.128 0.000 1.341 39 Q HN 0.531 nan 8.270 nan 0.000 0.453 40 K N 3.230 123.642 120.400 0.019 0.000 2.218 40 K HA 0.326 4.646 4.320 0.000 0.000 0.276 40 K C -2.426 174.197 176.600 0.039 0.000 1.022 40 K CA -1.704 54.608 56.287 0.041 0.000 0.946 40 K CB 0.566 33.087 32.500 0.036 0.000 1.000 40 K HN 0.343 nan 8.250 nan 0.000 0.468 41 P HA -0.148 nan 4.420 nan 0.000 0.257 41 P C 0.325 177.639 177.300 0.023 0.000 1.153 41 P CA 1.239 64.365 63.100 0.043 0.000 0.762 41 P CB 0.122 31.852 31.700 0.049 0.000 0.743 42 G N 1.882 110.690 108.800 0.013 0.000 2.160 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 42 G C -0.138 174.754 174.900 -0.013 0.000 1.022 42 G CA -0.326 44.773 45.100 -0.001 0.000 0.741 42 G HN 0.572 nan 8.290 nan 0.000 0.508 43 Q N -1.067 118.722 119.800 -0.020 0.000 2.484 43 Q HA 0.735 5.075 4.340 0.000 0.000 0.285 43 Q C 0.035 175.998 176.000 -0.062 0.000 1.097 43 Q CA -0.473 55.309 55.803 -0.034 0.000 0.802 43 Q CB 2.040 30.764 28.738 -0.024 0.000 1.444 43 Q HN 0.840 nan 8.270 nan 0.000 0.429 44 A N 1.913 124.688 122.820 -0.075 0.000 2.401 44 A HA 0.495 4.815 4.320 0.000 0.000 0.259 44 A C -2.246 175.263 177.584 -0.124 0.000 1.103 44 A CA -1.052 50.916 52.037 -0.115 0.000 0.789 44 A CB -0.438 18.500 19.000 -0.103 0.000 1.035 44 A HN 0.365 nan 8.150 nan 0.000 0.491 45 P HA 0.131 nan 4.420 nan 0.000 0.264 45 P C -0.366 176.884 177.300 -0.084 0.000 1.179 45 P CA 0.347 63.335 63.100 -0.187 0.000 0.763 45 P CB 0.341 31.775 31.700 -0.442 0.000 0.806 46 R N 2.631 123.156 120.500 0.042 0.000 2.514 46 R HA 0.607 4.947 4.340 0.000 0.000 0.301 46 R C -0.884 175.588 176.300 0.287 0.000 0.962 46 R CA -1.132 55.025 56.100 0.096 0.000 0.882 46 R CB 0.643 30.950 30.300 0.012 0.000 1.143 46 R HN 0.235 nan 8.270 nan 0.000 0.452 47 L N 3.752 125.146 121.223 0.284 0.000 2.416 47 L HA 0.162 4.502 4.340 0.000 0.000 0.272 47 L C -0.129 176.786 176.870 0.074 0.000 1.161 47 L CA 0.277 55.252 54.840 0.226 0.000 0.845 47 L CB 0.784 42.942 42.059 0.166 0.000 1.119 47 L HN 0.913 nan 8.230 nan 0.000 0.464 48 L N 4.662 125.914 121.223 0.048 0.000 2.588 48 L HA 0.402 4.742 4.340 0.000 0.000 0.194 48 L C -0.015 176.946 176.870 0.150 0.000 1.070 48 L CA -0.033 54.843 54.840 0.059 0.000 0.852 48 L CB 0.189 42.329 42.059 0.135 0.000 1.199 48 L HN 0.430 nan 8.230 nan 0.000 0.486 49 I N -0.545 120.145 120.570 0.200 0.000 2.686 49 I HA 0.276 4.446 4.170 0.000 0.000 0.295 49 I C -1.591 174.675 176.117 0.248 0.000 1.114 49 I CA -0.883 60.553 61.300 0.226 0.000 1.038 49 I CB 2.589 40.755 38.000 0.276 0.000 1.238 49 I HN -0.049 nan 8.210 nan 0.000 0.420 50 Y N 2.713 123.055 120.300 0.069 0.000 2.425 50 Y HA 0.856 5.406 4.550 0.000 0.000 0.344 50 Y C 0.614 176.572 175.900 0.096 0.000 0.969 50 Y CA -0.655 57.490 58.100 0.076 0.000 1.052 50 Y CB 1.184 39.664 38.460 0.033 0.000 1.215 50 Y HN 0.834 nan 8.280 nan 0.000 0.451 51 G N 1.322 110.206 108.800 0.141 0.000 3.879 51 G HA2 0.148 4.108 3.960 0.000 0.000 0.318 51 G HA3 0.148 4.108 3.960 0.000 0.000 0.318 51 G C 0.029 174.910 174.900 -0.032 0.000 1.344 51 G CA 1.073 46.148 45.100 -0.041 0.000 1.024 51 G HN 2.268 nan 8.290 nan 0.000 0.681 52 A N -2.001 120.813 122.820 -0.011 0.000 2.571 52 A HA 0.726 5.046 4.320 0.000 0.000 0.296 52 A C 1.181 178.772 177.584 0.011 0.000 1.005 52 A CA 1.200 53.300 52.037 0.105 0.000 0.682 52 A CB -0.139 19.030 19.000 0.281 0.000 1.292 52 A HN 2.599 nan 8.150 nan 0.000 0.420 53 S N -1.142 114.579 115.700 0.034 0.000 3.270 53 S HA -0.181 4.289 4.470 0.000 0.000 0.330 53 S C 0.310 174.861 174.600 -0.080 0.000 1.222 53 S CA 1.579 59.770 58.200 -0.014 0.000 0.971 53 S CB -2.152 61.050 63.200 0.002 0.000 1.007 53 S HN 2.002 nan 8.310 nan 0.000 0.614 54 S N 2.159 117.746 115.700 -0.188 0.000 2.622 54 S HA 0.470 4.940 4.470 0.000 0.000 0.283 54 S C 0.171 174.552 174.600 -0.364 0.000 1.197 54 S CA -0.967 57.030 58.200 -0.337 0.000 1.146 54 S CB 0.846 63.679 63.200 -0.612 0.000 1.007 54 S HN 0.696 nan 8.310 nan 0.000 0.478 55 R N 1.877 122.325 120.500 -0.086 0.000 2.357 55 R HA 0.739 5.079 4.340 0.000 0.000 0.296 55 R C 0.261 176.678 176.300 0.196 0.000 1.052 55 R CA -0.602 55.534 56.100 0.061 0.000 0.988 55 R CB 0.508 30.857 30.300 0.081 0.000 1.025 55 R HN 0.432 nan 8.270 nan 0.000 0.469 56 A N 4.510 127.499 122.820 0.282 0.000 2.547 56 A HA 0.193 4.513 4.320 0.000 0.000 0.233 56 A C -1.889 175.768 177.584 0.122 0.000 1.067 56 A CA -0.998 51.187 52.037 0.246 0.000 0.763 56 A CB -0.489 18.590 19.000 0.131 0.000 1.007 56 A HN 0.665 nan 8.150 nan 0.000 0.506 57 P HA 0.222 nan 4.420 nan 0.000 0.266 57 P C 0.795 178.112 177.300 0.029 0.000 1.193 57 P CA 1.863 64.993 63.100 0.050 0.000 0.770 57 P CB 0.321 32.038 31.700 0.027 0.000 0.836 58 G N 2.152 110.967 108.800 0.024 0.000 2.350 58 G HA2 -0.195 3.765 3.960 0.000 0.000 0.298 58 G HA3 -0.195 3.765 3.960 0.000 0.000 0.298 58 G C -0.260 174.639 174.900 -0.001 0.000 1.037 58 G CA -0.384 44.723 45.100 0.012 0.000 1.074 58 G HN 0.412 nan 8.290 nan 0.000 0.511 59 I N 0.070 120.646 120.570 0.009 0.000 2.478 59 I HA 0.294 4.464 4.170 0.000 0.000 0.287 59 I C -2.024 174.121 176.117 0.048 0.000 1.042 59 I CA -2.890 58.400 61.300 -0.018 0.000 1.067 59 I CB 1.676 39.652 38.000 -0.040 0.000 1.233 59 I HN -0.132 nan 8.210 nan 0.000 0.431 60 P HA -0.024 nan 4.420 nan 0.000 0.261 60 P C 0.634 178.043 177.300 0.181 0.000 1.165 60 P CA 0.238 63.424 63.100 0.144 0.000 0.759 60 P CB 0.657 32.479 31.700 0.203 0.000 0.772 61 D N 3.220 123.686 120.400 0.109 0.000 2.315 61 D HA -0.199 4.441 4.640 0.000 0.000 0.211 61 D C 1.657 177.998 176.300 0.068 0.000 0.977 61 D CA 1.070 55.117 54.000 0.079 0.000 0.894 61 D CB 0.027 40.853 40.800 0.044 0.000 0.910 61 D HN 0.585 nan 8.370 nan 0.000 0.490 62 R N -0.014 120.535 120.500 0.082 0.000 2.189 62 R HA -0.041 4.299 4.340 0.000 0.000 0.223 62 R C 0.634 176.860 176.300 -0.123 0.000 1.092 62 R CA 0.364 56.446 56.100 -0.030 0.000 0.989 62 R CB -0.503 29.759 30.300 -0.062 0.000 0.876 62 R HN -0.032 nan 8.270 nan 0.000 0.457 63 F N 2.583 122.513 119.950 -0.033 0.000 2.444 63 F HA 0.219 4.746 4.527 0.000 0.000 0.360 63 F C 0.152 175.914 175.800 -0.063 0.000 1.106 63 F CA 0.026 57.997 58.000 -0.047 0.000 1.170 63 F CB 1.252 40.253 39.000 0.002 0.000 1.113 63 F HN 0.085 nan 8.300 nan 0.000 0.521 64 S N 1.623 117.305 115.700 -0.031 0.000 2.536 64 S HA 0.850 5.320 4.470 0.000 0.000 0.271 64 S C -0.430 174.096 174.600 -0.122 0.000 1.134 64 S CA -0.954 57.218 58.200 -0.046 0.000 0.897 64 S CB 1.483 64.647 63.200 -0.060 0.000 1.094 64 S HN 0.784 nan 8.310 nan 0.000 0.473 65 G N 0.655 109.416 108.800 -0.064 0.000 2.552 65 G HA2 0.846 4.806 3.960 0.000 0.000 0.324 65 G HA3 0.846 4.806 3.960 0.000 0.000 0.324 65 G C -0.663 174.257 174.900 0.034 0.000 1.217 65 G CA -0.594 44.475 45.100 -0.051 0.000 0.989 65 G HN 1.844 nan 8.290 nan 0.000 0.490 66 S N -2.147 113.636 115.700 0.138 0.000 2.680 66 S HA 0.787 5.257 4.470 0.000 0.000 0.284 66 S C -0.277 174.436 174.600 0.189 0.000 1.055 66 S CA 0.129 58.404 58.200 0.126 0.000 0.849 66 S CB 1.208 64.425 63.200 0.029 0.000 1.068 66 S HN 2.691 nan 8.310 nan 0.000 0.453 67 G N 0.355 109.199 108.800 0.074 0.000 2.353 67 G HA2 0.533 4.493 3.960 0.000 0.000 0.615 67 G HA3 0.533 4.493 3.960 0.000 0.000 0.615 67 G C -0.554 174.121 174.900 -0.375 0.000 1.280 67 G CA 0.422 45.428 45.100 -0.157 0.000 1.000 67 G HN 2.561 nan 8.290 nan 0.000 0.516 68 S N -2.427 112.750 115.700 -0.873 0.000 2.660 68 S HA 0.873 5.343 4.470 0.000 0.000 0.264 68 S C 1.341 175.540 174.600 -0.669 0.000 1.131 68 S CA 0.707 58.478 58.200 -0.714 0.000 0.846 68 S CB 0.920 63.999 63.200 -0.201 0.000 1.151 68 S HN 3.029 nan 8.310 nan 0.000 0.486 69 G N 1.367 110.011 108.800 -0.261 0.000 2.815 69 G HA2 -0.316 3.644 3.960 0.000 0.000 0.326 69 G HA3 -0.316 3.644 3.960 0.000 0.000 0.326 69 G C 0.660 175.500 174.900 -0.100 0.000 1.191 69 G CA 1.854 46.871 45.100 -0.137 0.000 0.965 69 G HN 2.369 nan 8.290 nan 0.000 0.564 70 T N -2.876 111.592 114.554 -0.143 0.000 3.393 70 T HA 0.542 4.892 4.350 0.000 0.000 0.298 70 T C -0.521 174.141 174.700 -0.062 0.000 1.004 70 T CA 0.673 62.760 62.100 -0.021 0.000 0.956 70 T CB 0.681 69.554 68.868 0.008 0.000 1.182 70 T HN 0.440 nan 8.240 nan 0.000 0.497 71 D N 1.401 121.622 120.400 -0.298 0.000 2.429 71 D HA 0.309 4.949 4.640 0.000 0.000 0.255 71 D C -1.129 174.999 176.300 -0.287 0.000 1.257 71 D CA -0.264 53.627 54.000 -0.181 0.000 0.890 71 D CB 0.626 41.349 40.800 -0.129 0.000 1.267 71 D HN 0.285 nan 8.370 nan 0.000 0.521 72 F N 0.981 121.013 119.950 0.136 0.000 2.432 72 F HA 0.496 5.023 4.527 0.000 0.000 0.329 72 F C 1.161 177.167 175.800 0.343 0.000 1.076 72 F CA -0.583 57.556 58.000 0.233 0.000 1.018 72 F CB 1.796 40.968 39.000 0.287 0.000 1.201 72 F HN -0.118 nan 8.300 nan 0.000 0.489 73 T N 1.007 115.816 114.554 0.425 0.000 2.928 73 T HA 0.563 4.913 4.350 0.000 0.000 0.296 73 T C -1.292 173.284 174.700 -0.206 0.000 1.000 73 T CA -0.768 61.427 62.100 0.158 0.000 0.989 73 T CB 1.284 70.171 68.868 0.032 0.000 1.005 73 T HN 0.500 nan 8.240 nan 0.000 0.442 74 L N 3.847 124.595 121.223 -0.791 0.000 2.292 74 L HA 0.744 5.084 4.340 0.000 0.000 0.284 74 L C 0.079 176.579 176.870 -0.617 0.000 1.065 74 L CA 0.219 54.390 54.840 -1.116 0.000 0.806 74 L CB 1.130 41.977 42.059 -2.020 0.000 1.175 74 L HN 1.029 nan 8.230 nan 0.000 0.431 75 T N 3.580 117.853 114.554 -0.469 0.000 2.840 75 T HA 0.646 4.996 4.350 0.000 0.000 0.287 75 T C -0.289 174.144 174.700 -0.445 0.000 0.991 75 T CA -0.464 61.408 62.100 -0.379 0.000 0.964 75 T CB 0.581 69.299 68.868 -0.250 0.000 0.954 75 T HN 0.462 nan 8.240 nan 0.000 0.438 76 I N 3.658 123.925 120.570 -0.505 0.000 2.330 76 I HA 0.239 4.409 4.170 0.000 0.000 0.289 76 I C 1.598 177.496 176.117 -0.364 0.000 1.001 76 I CA -0.852 60.084 61.300 -0.608 0.000 1.193 76 I CB 1.804 39.333 38.000 -0.785 0.000 1.345 76 I HN 0.918 nan 8.210 nan 0.000 0.461 77 S N 5.815 121.349 115.700 -0.277 0.000 2.329 77 S HA -0.109 4.361 4.470 0.000 0.000 0.215 77 S C 1.205 175.727 174.600 -0.130 0.000 1.031 77 S CA 0.595 58.693 58.200 -0.170 0.000 0.985 77 S CB -0.066 63.062 63.200 -0.120 0.000 0.917 77 S HN 0.667 nan 8.310 nan 0.000 0.441 78 R N 0.943 121.377 120.500 -0.110 0.000 2.312 78 R HA 0.500 4.840 4.340 0.000 0.000 0.310 78 R C -1.088 175.171 176.300 -0.070 0.000 1.064 78 R CA -0.446 55.615 56.100 -0.065 0.000 0.983 78 R CB 0.136 30.420 30.300 -0.027 0.000 1.139 78 R HN 0.396 nan 8.270 nan 0.000 0.536 79 L N 3.273 124.441 121.223 -0.092 0.000 2.540 79 L HA 0.060 4.401 4.340 0.000 0.000 0.276 79 L C 0.408 177.291 176.870 0.022 0.000 1.212 79 L CA 0.551 55.325 54.840 -0.111 0.000 0.893 79 L CB 0.496 42.449 42.059 -0.177 0.000 1.138 79 L HN 0.592 nan 8.230 nan 0.000 0.491 80 E N 4.566 124.801 120.200 0.058 0.000 2.232 80 E HA 0.313 4.663 4.350 0.000 0.000 0.264 80 E C -1.762 175.032 176.600 0.324 0.000 0.973 80 E CA -1.891 54.606 56.400 0.162 0.000 0.849 80 E CB 1.310 31.094 29.700 0.141 0.000 1.198 80 E HN 0.161 nan 8.360 nan 0.000 0.407 81 P HA -0.153 nan 4.420 nan 0.000 0.215 81 P C 0.491 178.015 177.300 0.374 0.000 1.157 81 P CA 1.233 64.528 63.100 0.325 0.000 0.868 81 P CB 0.205 31.982 31.700 0.128 0.000 0.788 82 E N -0.662 119.682 120.200 0.240 0.000 2.505 82 E HA -0.124 4.226 4.350 0.000 0.000 0.197 82 E C 0.042 176.786 176.600 0.240 0.000 1.111 82 E CA 0.893 57.415 56.400 0.202 0.000 0.887 82 E CB -0.873 28.905 29.700 0.130 0.000 0.913 82 E HN 0.258 nan 8.360 nan 0.000 0.517 83 D N 0.110 120.687 120.400 0.296 0.000 2.402 83 D HA 0.125 4.765 4.640 0.000 0.000 0.216 83 D C -0.890 175.477 176.300 0.111 0.000 1.128 83 D CA -0.110 54.024 54.000 0.222 0.000 0.833 83 D CB -0.159 40.715 40.800 0.124 0.000 0.971 83 D HN 0.090 nan 8.370 nan 0.000 0.503 84 F N 1.200 121.267 119.950 0.196 0.000 2.303 84 F HA 0.587 5.114 4.527 0.000 0.000 0.368 84 F C 0.714 176.628 175.800 0.190 0.000 1.105 84 F CA -0.554 57.564 58.000 0.196 0.000 1.153 84 F CB 0.934 40.008 39.000 0.122 0.000 1.362 84 F HN -0.171 nan 8.300 nan 0.000 0.511 85 A N 1.569 124.603 122.820 0.357 0.000 3.136 85 A HA 0.871 5.191 4.320 0.000 0.000 0.299 85 A C -1.405 176.332 177.584 0.255 0.000 1.197 85 A CA -0.666 51.507 52.037 0.227 0.000 0.640 85 A CB 0.676 19.724 19.000 0.080 0.000 1.440 85 A HN 0.140 nan 8.150 nan 0.000 0.614 86 V N 0.118 120.111 119.914 0.131 0.000 2.532 86 V HA 0.584 4.704 4.120 0.000 0.000 0.295 86 V C -1.296 174.853 176.094 0.092 0.000 1.041 86 V CA -0.246 62.142 62.300 0.147 0.000 0.926 86 V CB 0.862 32.737 31.823 0.087 0.000 0.992 86 V HN 0.621 nan 8.190 nan 0.000 0.457 87 Y N 2.778 123.118 120.300 0.067 0.000 2.409 87 Y HA 0.704 5.255 4.550 0.000 0.000 0.343 87 Y C -0.559 175.433 175.900 0.155 0.000 0.973 87 Y CA -0.953 57.302 58.100 0.258 0.000 1.064 87 Y CB 1.836 40.487 38.460 0.318 0.000 1.207 87 Y HN 0.542 nan 8.280 nan 0.000 0.452 88 Y N 0.876 121.456 120.300 0.467 0.000 2.499 88 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 88 Y C -0.302 175.749 175.900 0.252 0.000 0.987 88 Y CA -1.377 56.935 58.100 0.353 0.000 1.044 88 Y CB 1.696 40.353 38.460 0.328 0.000 1.245 88 Y HN 0.691 nan 8.280 nan 0.000 0.461 89 c N 1.105 119.766 118.600 0.101 0.000 2.351 89 c HA 0.670 5.240 4.570 0.000 0.000 0.326 89 c C -0.593 173.424 174.090 -0.122 0.000 1.272 89 c CA -0.757 55.289 56.329 -0.472 0.000 1.650 89 c CB 0.824 42.730 42.510 -1.007 0.000 2.257 89 c HN 0.879 nan 8.230 nan 0.000 0.505 90 Q N 2.361 122.062 119.800 -0.166 0.000 2.337 90 Q HA 0.572 4.912 4.340 0.000 0.000 0.266 90 Q C -1.078 174.791 176.000 -0.219 0.000 1.023 90 Q CA -0.083 55.610 55.803 -0.184 0.000 0.829 90 Q CB 1.987 30.726 28.738 0.003 0.000 1.306 90 Q HN 0.946 nan 8.270 nan 0.000 0.449 91 Q N 2.016 121.670 119.800 -0.242 0.000 2.312 91 Q HA 0.342 4.682 4.340 0.000 0.000 0.263 91 Q C -1.350 174.621 176.000 -0.049 0.000 0.995 91 Q CA -0.488 55.190 55.803 -0.209 0.000 0.853 91 Q CB 0.953 29.565 28.738 -0.210 0.000 1.300 91 Q HN 0.685 nan 8.270 nan 0.000 0.448 92 Y N -0.179 120.078 120.300 -0.073 0.000 2.721 92 Y HA 0.755 5.305 4.550 0.000 0.000 0.251 92 Y C 0.606 176.564 175.900 0.097 0.000 1.136 92 Y CA -0.517 57.577 58.100 -0.011 0.000 1.142 92 Y CB 0.046 38.507 38.460 0.002 0.000 1.212 92 Y HN 0.686 nan 8.280 nan 0.000 0.565 93 A N 0.617 123.405 122.820 -0.053 0.000 2.275 93 A HA 0.216 4.536 4.320 0.000 0.000 0.212 93 A C 0.080 177.577 177.584 -0.144 0.000 1.201 93 A CA 0.606 52.525 52.037 -0.196 0.000 0.843 93 A CB -0.125 18.605 19.000 -0.451 0.000 0.873 93 A HN 0.510 nan 8.150 nan 0.000 0.492 94 D N -0.743 119.621 120.400 -0.059 0.000 2.548 94 D HA 0.106 4.746 4.640 0.000 0.000 0.214 94 D C -0.755 175.534 176.300 -0.017 0.000 1.345 94 D CA -0.242 53.731 54.000 -0.046 0.000 0.945 94 D CB 0.235 40.995 40.800 -0.067 0.000 1.499 94 D HN -0.039 nan 8.370 nan 0.000 0.579 95 S N 2.408 118.108 115.700 -0.000 0.000 2.558 95 S HA 0.256 4.726 4.470 0.000 0.000 0.291 95 S C -2.089 172.509 174.600 -0.003 0.000 1.306 95 S CA -0.170 58.033 58.200 0.005 0.000 1.056 95 S CB -0.015 63.191 63.200 0.010 0.000 0.836 95 S HN 0.302 nan 8.310 nan 0.000 0.504 96 P HA 0.345 nan 4.420 nan 0.000 0.278 96 P C -0.415 176.878 177.300 -0.012 0.000 1.258 96 P CA -0.799 62.304 63.100 0.004 0.000 0.811 96 P CB 0.343 32.052 31.700 0.015 0.000 1.063 97 I N 1.069 121.626 120.570 -0.021 0.000 2.692 97 I HA 0.159 4.329 4.170 0.000 0.000 0.284 97 I C 0.909 176.941 176.117 -0.142 0.000 1.159 97 I CA 0.679 61.923 61.300 -0.093 0.000 1.423 97 I CB -0.155 37.776 38.000 -0.115 0.000 1.380 97 I HN 0.481 nan 8.210 nan 0.000 0.580 98 T N 2.776 117.175 114.554 -0.259 0.000 2.903 98 T HA 0.726 5.076 4.350 0.000 0.000 0.299 98 T C -0.756 173.731 174.700 -0.356 0.000 1.093 98 T CA -0.692 61.306 62.100 -0.170 0.000 1.002 98 T CB 1.770 70.615 68.868 -0.039 0.000 1.127 98 T HN 0.145 nan 8.240 nan 0.000 0.488 99 F N 0.054 120.036 119.950 0.053 0.000 2.556 99 F HA 0.736 5.263 4.527 0.000 0.000 0.327 99 F C 1.214 177.079 175.800 0.109 0.000 1.059 99 F CA -0.781 57.272 58.000 0.089 0.000 0.953 99 F CB 1.463 40.525 39.000 0.104 0.000 1.227 99 F HN 1.017 nan 8.300 nan 0.000 0.478 100 G N 0.324 109.321 108.800 0.329 0.000 2.667 100 G HA2 0.233 4.193 3.960 0.000 0.000 0.250 100 G HA3 0.233 4.193 3.960 0.000 0.000 0.250 100 G C 0.470 175.515 174.900 0.242 0.000 1.212 100 G CA -0.469 44.755 45.100 0.208 0.000 0.874 100 G HN 0.682 nan 8.290 nan 0.000 0.561 101 Q N 0.190 120.072 119.800 0.137 0.000 2.515 101 Q HA 0.206 4.546 4.340 0.000 0.000 0.212 101 Q C 0.879 176.884 176.000 0.009 0.000 0.970 101 Q CA 0.898 56.763 55.803 0.102 0.000 0.941 101 Q CB -0.600 28.178 28.738 0.068 0.000 0.998 101 Q HN 1.799 nan 8.270 nan 0.000 0.518 102 G N -0.104 108.649 108.800 -0.077 0.000 2.707 102 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 102 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 102 G C -0.907 173.910 174.900 -0.138 0.000 1.315 102 G CA -0.326 44.536 45.100 -0.395 0.000 0.832 102 G HN 0.302 nan 8.290 nan 0.000 0.573 103 T N 0.239 114.726 114.554 -0.111 0.000 3.237 103 T HA 0.535 4.885 4.350 0.000 0.000 0.319 103 T C 0.021 174.773 174.700 0.087 0.000 1.037 103 T CA -0.690 61.428 62.100 0.031 0.000 1.048 103 T CB 1.763 70.689 68.868 0.098 0.000 1.081 103 T HN 0.830 nan 8.240 nan 0.000 0.455 104 R N 2.106 122.654 120.500 0.081 0.000 2.441 104 R HA 0.609 4.949 4.340 0.000 0.000 0.284 104 R C -0.725 175.674 176.300 0.164 0.000 1.070 104 R CA -0.610 55.571 56.100 0.135 0.000 1.047 104 R CB 0.329 30.699 30.300 0.116 0.000 1.016 104 R HN 0.413 nan 8.270 nan 0.000 0.477 105 L N 4.721 126.084 121.223 0.233 0.000 2.556 105 L HA 0.273 4.613 4.340 0.000 0.000 0.243 105 L C -0.784 176.326 176.870 0.399 0.000 1.331 105 L CA -0.135 54.832 54.840 0.212 0.000 0.927 105 L CB 0.501 42.638 42.059 0.131 0.000 1.219 105 L HN 0.757 nan 8.230 nan 0.000 0.490 106 E N 2.022 122.451 120.200 0.382 0.000 2.301 106 E HA 0.188 4.538 4.350 0.000 0.000 0.275 106 E C -0.226 176.640 176.600 0.443 0.000 1.030 106 E CA -0.801 55.856 56.400 0.428 0.000 0.852 106 E CB 1.784 31.730 29.700 0.409 0.000 1.060 106 E HN 0.340 nan 8.360 nan 0.000 0.401 107 I N 2.536 123.189 120.570 0.138 0.000 2.588 107 I HA 0.063 4.233 4.170 0.000 0.000 0.283 107 I C -0.189 175.913 176.117 -0.025 0.000 1.119 107 I CA 0.051 61.255 61.300 -0.159 0.000 1.419 107 I CB 0.669 38.197 38.000 -0.787 0.000 1.394 107 I HN 0.719 nan 8.210 nan 0.000 0.562 108 K N 7.283 127.717 120.400 0.057 0.000 2.143 108 K HA 0.550 4.870 4.320 0.000 0.000 0.272 108 K C -0.831 175.707 176.600 -0.104 0.000 1.001 108 K CA -0.512 55.834 56.287 0.098 0.000 0.915 108 K CB 1.040 33.662 32.500 0.203 0.000 1.047 108 K HN 0.792 nan 8.250 nan 0.000 0.458 109 R N -0.202 120.185 120.500 -0.189 0.000 2.728 109 R HA 0.246 4.586 4.340 0.000 0.000 0.274 109 R C -1.132 175.154 176.300 -0.024 0.000 1.030 109 R CA -0.884 55.105 56.100 -0.185 0.000 0.876 109 R CB -0.308 29.781 30.300 -0.351 0.000 1.259 109 R HN 0.617 nan 8.270 nan 0.000 0.468 110 T N -0.871 113.683 114.554 -0.001 0.000 2.856 110 T HA 0.207 4.557 4.350 0.000 0.000 0.329 110 T C 0.750 175.544 174.700 0.157 0.000 1.094 110 T CA -0.586 61.558 62.100 0.074 0.000 1.112 110 T CB 0.262 69.148 68.868 0.030 0.000 1.009 110 T HN 0.385 nan 8.240 nan 0.000 0.550 111 V N 1.292 121.316 119.914 0.184 0.000 2.963 111 V HA 0.486 4.606 4.120 0.000 0.000 0.306 111 V C 0.725 176.909 176.094 0.149 0.000 1.077 111 V CA -0.096 62.343 62.300 0.231 0.000 1.124 111 V CB 0.374 32.306 31.823 0.182 0.000 0.987 111 V HN 1.288 nan 8.190 nan 0.000 0.487 112 A N 3.301 126.213 122.820 0.153 0.000 2.375 112 A HA 0.800 5.120 4.320 0.000 0.000 0.295 112 A C -0.118 177.403 177.584 -0.105 0.000 1.066 112 A CA -0.218 51.846 52.037 0.044 0.000 0.722 112 A CB 1.170 20.211 19.000 0.069 0.000 1.206 112 A HN 1.370 nan 8.150 nan 0.000 0.435 113 A N 4.322 127.069 122.820 -0.122 0.000 2.440 113 A HA 0.653 4.973 4.320 0.000 0.000 0.251 113 A C -2.194 175.289 177.584 -0.169 0.000 1.089 113 A CA -1.199 50.714 52.037 -0.208 0.000 0.779 113 A CB -0.317 18.613 19.000 -0.117 0.000 1.022 113 A HN 0.591 nan 8.150 nan 0.000 0.492 114 P HA 0.114 nan 4.420 nan 0.000 0.276 114 P C -0.407 176.768 177.300 -0.210 0.000 1.253 114 P CA -0.013 63.005 63.100 -0.136 0.000 0.766 114 P CB 0.863 32.389 31.700 -0.290 0.000 0.845 115 S N 2.644 118.195 115.700 -0.247 0.000 4.175 115 S HA 0.114 4.584 4.470 0.000 0.000 0.193 115 S C 0.673 174.740 174.600 -0.889 0.000 1.373 115 S CA -0.504 57.391 58.200 -0.508 0.000 0.908 115 S CB -0.942 61.971 63.200 -0.478 0.000 1.547 115 S HN 0.256 nan 8.310 nan 0.000 0.440 116 V N 3.744 123.319 119.914 -0.565 0.000 2.584 116 V HA 0.046 4.166 4.120 0.000 0.000 0.303 116 V C 0.017 175.798 176.094 -0.522 0.000 1.035 116 V CA 0.638 62.656 62.300 -0.471 0.000 1.172 116 V CB -0.783 30.871 31.823 -0.281 0.000 0.896 116 V HN 0.439 nan 8.190 nan 0.000 0.486 117 F N 4.258 124.094 119.950 -0.190 0.000 2.620 117 F HA 0.776 5.303 4.527 0.000 0.000 0.320 117 F C 0.114 175.671 175.800 -0.404 0.000 1.069 117 F CA -1.464 56.355 58.000 -0.302 0.000 0.953 117 F CB 1.660 40.452 39.000 -0.346 0.000 1.322 117 F HN 0.214 nan 8.300 nan 0.000 0.479 118 I N 0.592 120.955 120.570 -0.345 0.000 2.969 118 I HA 0.478 4.648 4.170 0.000 0.000 0.307 118 I C -1.583 174.110 176.117 -0.707 0.000 1.149 118 I CA -0.721 60.321 61.300 -0.429 0.000 1.008 118 I CB 2.738 40.522 38.000 -0.361 0.000 1.232 118 I HN 0.261 nan 8.210 nan 0.000 0.435 119 F N 3.452 123.323 119.950 -0.132 0.000 2.588 119 F HA 0.624 5.151 4.527 0.000 0.000 0.314 119 F C -2.417 173.296 175.800 -0.145 0.000 1.069 119 F CA -2.053 55.873 58.000 -0.123 0.000 0.931 119 F CB 2.039 41.032 39.000 -0.013 0.000 1.260 119 F HN 0.113 nan 8.300 nan 0.000 0.465 120 P HA 0.298 nan 4.420 nan 0.000 0.290 120 P C -2.825 174.601 177.300 0.210 0.000 1.283 120 P CA -2.175 61.069 63.100 0.241 0.000 0.869 120 P CB 1.267 33.124 31.700 0.262 0.000 1.100 121 P HA 0.001 nan 4.420 nan 0.000 0.264 121 P C 0.475 177.804 177.300 0.048 0.000 1.236 121 P CA 0.415 63.531 63.100 0.026 0.000 0.811 121 P CB 0.023 31.616 31.700 -0.177 0.000 0.840 122 S N 2.803 118.521 115.700 0.029 0.000 2.550 122 S HA -0.078 4.392 4.470 0.000 0.000 0.285 122 S C 1.173 175.790 174.600 0.030 0.000 1.326 122 S CA -0.013 58.203 58.200 0.026 0.000 1.037 122 S CB 0.049 63.243 63.200 -0.010 0.000 0.838 122 S HN 0.349 nan 8.310 nan 0.000 0.519 123 D N 3.083 123.508 120.400 0.040 0.000 2.097 123 D HA -0.073 4.567 4.640 0.000 0.000 0.195 123 D C 1.776 178.092 176.300 0.026 0.000 0.989 123 D CA 1.446 55.473 54.000 0.044 0.000 0.827 123 D CB -0.389 40.438 40.800 0.045 0.000 0.966 123 D HN 0.641 nan 8.370 nan 0.000 0.456 124 E N 0.346 120.553 120.200 0.013 0.000 2.204 124 E HA -0.140 4.210 4.350 0.000 0.000 0.195 124 E C 1.920 178.519 176.600 -0.002 0.000 0.990 124 E CA 0.607 57.010 56.400 0.004 0.000 0.821 124 E CB -0.091 29.607 29.700 -0.003 0.000 0.750 124 E HN 0.357 nan 8.360 nan 0.000 0.477 125 Q N -0.142 119.653 119.800 -0.008 0.000 2.163 125 Q HA 0.024 4.364 4.340 0.000 0.000 0.198 125 Q C 1.759 177.747 176.000 -0.019 0.000 0.954 125 Q CA 0.429 56.220 55.803 -0.021 0.000 0.851 125 Q CB 0.102 28.819 28.738 -0.034 0.000 0.928 125 Q HN 0.303 nan 8.270 nan 0.000 0.459 126 L N 0.827 122.046 121.223 -0.008 0.000 2.633 126 L HA -0.123 4.217 4.340 0.000 0.000 0.235 126 L C 2.061 178.947 176.870 0.026 0.000 1.163 126 L CA 0.554 55.398 54.840 0.006 0.000 0.859 126 L CB -0.039 42.049 42.059 0.047 0.000 0.973 126 L HN 0.143 nan 8.230 nan 0.000 0.451 127 K N 0.157 120.567 120.400 0.017 0.000 2.019 127 K HA -0.008 4.312 4.320 0.000 0.000 0.209 127 K C 0.935 177.544 176.600 0.014 0.000 1.032 127 K CA 0.748 57.046 56.287 0.019 0.000 0.947 127 K CB 0.143 32.652 32.500 0.015 0.000 0.757 127 K HN 0.194 nan 8.250 nan 0.000 0.444 128 S N 0.399 116.103 115.700 0.005 0.000 2.448 128 S HA 0.516 4.986 4.470 0.000 0.000 0.279 128 S C 0.622 175.222 174.600 -0.000 0.000 1.195 128 S CA -0.430 57.771 58.200 0.003 0.000 1.051 128 S CB 0.492 63.691 63.200 -0.001 0.000 0.948 128 S HN 0.710 nan 8.310 nan 0.000 0.493 129 G N 3.610 112.413 108.800 0.005 0.000 2.550 129 G HA2 -0.173 3.787 3.960 0.000 0.000 0.277 129 G HA3 -0.173 3.787 3.960 0.000 0.000 0.277 129 G C -0.187 174.716 174.900 0.004 0.000 1.190 129 G CA 0.029 45.131 45.100 0.003 0.000 0.971 129 G HN 1.295 nan 8.290 nan 0.000 0.559 130 T N 0.285 114.833 114.554 -0.010 0.000 2.906 130 T HA 0.796 5.146 4.350 0.000 0.000 0.295 130 T C 0.522 175.180 174.700 -0.070 0.000 1.061 130 T CA 0.509 62.594 62.100 -0.025 0.000 1.000 130 T CB 1.786 70.650 68.868 -0.007 0.000 1.103 130 T HN 1.844 nan 8.240 nan 0.000 0.486 131 A N 1.558 124.306 122.820 -0.121 0.000 2.259 131 A HA 0.803 5.123 4.320 0.000 0.000 0.278 131 A C 0.092 177.565 177.584 -0.184 0.000 1.107 131 A CA -0.498 51.455 52.037 -0.140 0.000 0.828 131 A CB 0.225 19.140 19.000 -0.141 0.000 1.111 131 A HN 0.737 nan 8.150 nan 0.000 0.498 132 S N -1.411 114.197 115.700 -0.153 0.000 2.566 132 S HA 0.582 5.052 4.470 0.000 0.000 0.298 132 S C -0.717 173.793 174.600 -0.149 0.000 1.083 132 S CA -0.604 57.489 58.200 -0.179 0.000 0.978 132 S CB 1.699 64.817 63.200 -0.136 0.000 1.073 132 S HN 0.627 nan 8.310 nan 0.000 0.491 133 V N 2.035 121.810 119.914 -0.232 0.000 2.439 133 V HA 0.455 4.575 4.120 0.000 0.000 0.282 133 V C -0.382 175.781 176.094 0.115 0.000 1.039 133 V CA -0.697 61.561 62.300 -0.070 0.000 0.913 133 V CB 1.245 32.979 31.823 -0.149 0.000 0.983 133 V HN 0.670 nan 8.190 nan 0.000 0.460 134 V N 4.286 124.426 119.914 0.376 0.000 2.370 134 V HA 0.357 4.477 4.120 0.000 0.000 0.283 134 V C 0.188 176.621 176.094 0.564 0.000 1.023 134 V CA -0.347 62.251 62.300 0.497 0.000 0.857 134 V CB 1.395 33.447 31.823 0.381 0.000 0.985 134 V HN 1.092 nan 8.190 nan 0.000 0.443 135 c N 6.212 125.097 118.600 0.474 0.000 2.345 135 c HA 0.949 5.519 4.570 0.000 0.000 0.370 135 c C -0.533 173.627 174.090 0.116 0.000 1.209 135 c CA -0.493 55.857 56.329 0.036 0.000 2.133 135 c CB 1.227 43.465 42.510 -0.453 0.000 2.293 135 c HN 0.911 nan 8.230 nan 0.000 0.544 136 L N 3.548 124.780 121.223 0.016 0.000 2.737 136 L HA 0.586 4.926 4.340 0.000 0.000 0.261 136 L C -1.695 175.174 176.870 -0.000 0.000 0.949 136 L CA -0.094 54.804 54.840 0.097 0.000 0.952 136 L CB 0.920 43.130 42.059 0.252 0.000 1.337 136 L HN 0.590 nan 8.230 nan 0.000 0.430 137 L N 4.229 125.469 121.223 0.028 0.000 2.334 137 L HA 0.539 4.879 4.340 0.000 0.000 0.277 137 L C 1.019 177.982 176.870 0.155 0.000 1.075 137 L CA 0.186 55.032 54.840 0.010 0.000 0.804 137 L CB 1.314 43.366 42.059 -0.011 0.000 1.174 137 L HN 0.792 nan 8.230 nan 0.000 0.438 138 N N 1.109 119.848 118.700 0.065 0.000 2.418 138 N HA 0.109 4.849 4.740 0.000 0.000 0.199 138 N C -0.510 175.054 175.510 0.089 0.000 1.044 138 N CA 0.773 53.875 53.050 0.086 0.000 0.943 138 N CB 0.465 38.962 38.487 0.015 0.000 1.154 138 N HN 0.577 nan 8.380 nan 0.000 0.467 139 N N 0.175 118.920 118.700 0.076 0.000 2.504 139 N HA 0.254 4.994 4.740 0.000 0.000 0.280 139 N C -1.429 174.127 175.510 0.076 0.000 1.052 139 N CA -0.385 52.651 53.050 -0.023 0.000 0.887 139 N CB 1.224 39.678 38.487 -0.055 0.000 1.323 139 N HN 0.250 nan 8.380 nan 0.000 0.509 140 F N 0.033 120.009 119.950 0.042 0.000 2.814 140 F HA 0.791 5.318 4.527 0.000 0.000 0.353 140 F C -1.136 174.863 175.800 0.332 0.000 1.177 140 F CA -1.127 56.898 58.000 0.042 0.000 1.036 140 F CB 1.690 40.642 39.000 -0.081 0.000 1.455 140 F HN 0.268 nan 8.300 nan 0.000 0.520 141 Y N -0.820 119.782 120.300 0.503 0.000 2.554 141 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 141 Y C -3.100 173.101 175.900 0.502 0.000 1.247 141 Y CA -1.693 56.680 58.100 0.455 0.000 1.255 141 Y CB 2.307 40.897 38.460 0.216 0.000 1.346 141 Y HN 0.342 nan 8.280 nan 0.000 0.481 142 P HA 0.329 nan 4.420 nan 0.000 0.209 142 P C -0.300 176.869 177.300 -0.219 0.000 1.843 142 P CA 0.229 62.825 63.100 -0.839 0.000 0.985 142 P CB 0.314 31.371 31.700 -1.072 0.000 1.904 143 R N 0.223 120.866 120.500 0.239 0.000 4.010 143 R HA -0.230 4.110 4.340 0.000 0.000 0.409 143 R C -0.274 176.070 176.300 0.073 0.000 1.120 143 R CA 0.929 57.175 56.100 0.242 0.000 1.244 143 R CB -1.328 28.658 30.300 -0.523 0.000 1.799 143 R HN 0.208 nan 8.270 nan 0.000 0.559 144 E N 0.681 120.808 120.200 -0.121 0.000 2.238 144 E HA 0.456 4.806 4.350 0.000 0.000 0.264 144 E C -0.395 176.009 176.600 -0.326 0.000 1.136 144 E CA 1.032 57.283 56.400 -0.249 0.000 0.929 144 E CB 1.148 30.653 29.700 -0.325 0.000 1.010 144 E HN 0.428 nan 8.360 nan 0.000 0.440 145 A N 3.797 126.498 122.820 -0.199 0.000 2.599 145 A HA 0.668 4.988 4.320 0.000 0.000 0.294 145 A C -1.143 176.361 177.584 -0.134 0.000 1.055 145 A CA -0.941 50.971 52.037 -0.209 0.000 0.683 145 A CB 1.396 20.216 19.000 -0.301 0.000 1.278 145 A HN 0.391 nan 8.150 nan 0.000 0.412 146 K N 0.588 120.913 120.400 -0.126 0.000 2.501 146 K HA 0.644 4.964 4.320 0.000 0.000 0.252 146 K C -1.709 174.836 176.600 -0.092 0.000 0.934 146 K CA -0.711 55.527 56.287 -0.082 0.000 0.797 146 K CB 2.778 35.240 32.500 -0.064 0.000 1.270 146 K HN 0.425 nan 8.250 nan 0.000 0.431 147 V N 2.750 122.622 119.914 -0.070 0.000 2.447 147 V HA 0.227 4.347 4.120 0.000 0.000 0.292 147 V C -0.928 175.135 176.094 -0.052 0.000 1.021 147 V CA -0.734 61.502 62.300 -0.106 0.000 0.850 147 V CB 1.544 33.272 31.823 -0.158 0.000 1.005 147 V HN 0.669 nan 8.190 nan 0.000 0.426 148 Q N 3.665 123.434 119.800 -0.052 0.000 2.293 148 Q HA 0.501 4.841 4.340 0.000 0.000 0.261 148 Q C -0.798 175.216 176.000 0.024 0.000 0.960 148 Q CA -0.268 55.562 55.803 0.044 0.000 0.882 148 Q CB 1.238 30.001 28.738 0.042 0.000 1.275 148 Q HN 0.577 nan 8.270 nan 0.000 0.445 149 W N 2.835 124.133 121.300 -0.003 0.000 1.644 149 W HA 0.474 5.134 4.660 0.000 0.000 0.429 149 W C -0.107 176.424 176.519 0.021 0.000 1.980 149 W CA -0.112 57.236 57.345 0.004 0.000 2.191 149 W CB 0.533 29.978 29.460 -0.026 0.000 1.542 149 W HN 0.431 nan 8.180 nan 0.000 0.799 150 K N -0.240 120.374 120.400 0.357 0.000 2.570 150 K HA 0.382 4.702 4.320 0.000 0.000 0.256 150 K C -2.006 174.773 176.600 0.299 0.000 0.939 150 K CA -0.581 55.851 56.287 0.241 0.000 0.833 150 K CB 2.117 34.727 32.500 0.183 0.000 1.318 150 K HN 0.078 nan 8.250 nan 0.000 0.433 151 V N 3.506 123.560 119.914 0.234 0.000 2.380 151 V HA 0.167 4.287 4.120 0.000 0.000 0.268 151 V C -0.594 175.609 176.094 0.182 0.000 1.008 151 V CA -0.673 61.802 62.300 0.292 0.000 0.823 151 V CB 1.082 32.987 31.823 0.136 0.000 1.053 151 V HN 0.938 nan 8.190 nan 0.000 0.446 152 D N 3.525 124.030 120.400 0.175 0.000 2.705 152 D HA -0.241 4.399 4.640 0.000 0.000 0.240 152 D C 0.708 177.074 176.300 0.110 0.000 1.137 152 D CA 1.387 55.465 54.000 0.131 0.000 0.677 152 D CB -0.755 40.157 40.800 0.185 0.000 1.049 152 D HN 1.058 nan 8.370 nan 0.000 0.427 153 N N -1.363 117.398 118.700 0.103 0.000 2.708 153 N HA -0.219 4.521 4.740 0.000 0.000 0.255 153 N C -0.858 174.698 175.510 0.077 0.000 1.046 153 N CA 0.682 53.780 53.050 0.081 0.000 0.715 153 N CB -0.762 37.761 38.487 0.061 0.000 0.895 153 N HN 0.574 nan 8.380 nan 0.000 0.545 154 A N 1.295 124.165 122.820 0.084 0.000 2.547 154 A HA 0.724 5.044 4.320 0.000 0.000 0.298 154 A C -1.500 176.115 177.584 0.052 0.000 1.062 154 A CA -0.549 51.523 52.037 0.058 0.000 0.748 154 A CB 1.743 20.770 19.000 0.045 0.000 1.288 154 A HN 0.331 nan 8.150 nan 0.000 0.396 155 L N 2.170 123.419 121.223 0.043 0.000 2.789 155 L HA 0.354 4.694 4.340 0.000 0.000 0.254 155 L C -0.503 176.386 176.870 0.032 0.000 0.952 155 L CA -0.044 54.818 54.840 0.036 0.000 0.942 155 L CB 2.145 44.258 42.059 0.089 0.000 1.502 155 L HN 1.154 nan 8.230 nan 0.000 0.425 156 Q N 0.846 120.654 119.800 0.014 0.000 2.157 156 Q HA 0.251 4.591 4.340 0.000 0.000 0.229 156 Q C 0.418 176.429 176.000 0.017 0.000 0.827 156 Q CA 0.453 56.265 55.803 0.015 0.000 1.055 156 Q CB 0.303 29.044 28.738 0.005 0.000 1.157 156 Q HN 0.800 nan 8.270 nan 0.000 0.482 157 S N -1.674 114.044 115.700 0.029 0.000 3.550 157 S HA -0.210 4.260 4.470 0.000 0.000 0.372 157 S C 0.596 175.203 174.600 0.010 0.000 0.966 157 S CA 0.649 58.869 58.200 0.034 0.000 1.229 157 S CB -2.031 61.193 63.200 0.040 0.000 0.917 157 S HN 0.860 nan 8.310 nan 0.000 0.496 158 G N 0.304 109.097 108.800 -0.012 0.000 3.441 158 G HA2 0.513 4.473 3.960 0.000 0.000 0.263 158 G HA3 0.513 4.473 3.960 0.000 0.000 0.263 158 G C 0.169 175.044 174.900 -0.042 0.000 1.014 158 G CA -0.073 45.014 45.100 -0.021 0.000 0.833 158 G HN 0.687 nan 8.290 nan 0.000 0.514 159 N N -0.389 118.275 118.700 -0.060 0.000 2.453 159 N HA 0.117 4.857 4.740 0.000 0.000 0.267 159 N C -0.292 175.168 175.510 -0.084 0.000 1.482 159 N CA -0.340 52.652 53.050 -0.096 0.000 0.841 159 N CB 1.050 39.432 38.487 -0.175 0.000 1.408 159 N HN -0.066 nan 8.380 nan 0.000 0.490 160 S N 1.301 116.997 115.700 -0.007 0.000 3.869 160 S HA 0.115 4.585 4.470 0.000 0.000 0.241 160 S C 0.154 174.794 174.600 0.066 0.000 1.363 160 S CA -0.331 57.910 58.200 0.069 0.000 0.894 160 S CB -0.010 63.246 63.200 0.092 0.000 1.519 160 S HN 0.198 nan 8.310 nan 0.000 0.470 161 Q N 2.920 122.754 119.800 0.056 0.000 3.091 161 Q HA 0.093 4.433 4.340 0.000 0.000 0.301 161 Q C 0.007 176.065 176.000 0.097 0.000 1.337 161 Q CA -0.016 55.820 55.803 0.055 0.000 1.083 161 Q CB 0.109 28.860 28.738 0.023 0.000 1.477 161 Q HN 0.723 nan 8.270 nan 0.000 0.537 162 E N 0.146 120.412 120.200 0.110 0.000 2.231 162 E HA 0.524 4.874 4.350 0.000 0.000 0.277 162 E C -0.549 176.111 176.600 0.099 0.000 0.999 162 E CA -0.741 55.734 56.400 0.124 0.000 0.827 162 E CB 1.332 31.108 29.700 0.128 0.000 1.101 162 E HN 0.166 nan 8.360 nan 0.000 0.393 163 S N 1.091 116.857 115.700 0.109 0.000 2.575 163 S HA 0.432 4.902 4.470 0.000 0.000 0.278 163 S C -0.485 174.191 174.600 0.127 0.000 1.139 163 S CA -0.903 57.357 58.200 0.101 0.000 0.954 163 S CB 1.349 64.600 63.200 0.084 0.000 1.054 163 S HN 0.340 nan 8.310 nan 0.000 0.483 164 V N 2.184 122.177 119.914 0.132 0.000 2.863 164 V HA 0.627 4.747 4.120 0.000 0.000 0.307 164 V C 0.980 177.165 176.094 0.152 0.000 1.061 164 V CA -0.548 61.856 62.300 0.172 0.000 1.024 164 V CB 1.707 33.637 31.823 0.179 0.000 1.049 164 V HN 1.022 nan 8.190 nan 0.000 0.471 165 T N 1.153 115.806 114.554 0.164 0.000 2.927 165 T HA 0.271 4.621 4.350 0.000 0.000 0.281 165 T C -0.137 174.657 174.700 0.157 0.000 0.998 165 T CA -0.552 61.622 62.100 0.123 0.000 1.019 165 T CB 1.052 69.966 68.868 0.077 0.000 1.061 165 T HN 0.733 nan 8.240 nan 0.000 0.518 166 E N 2.126 122.387 120.200 0.102 0.000 2.392 166 E HA 0.032 4.382 4.350 0.000 0.000 0.264 166 E C 0.171 176.759 176.600 -0.020 0.000 1.024 166 E CA 0.120 56.580 56.400 0.101 0.000 0.903 166 E CB 0.584 30.323 29.700 0.064 0.000 0.963 166 E HN 0.600 nan 8.360 nan 0.000 0.432 167 Q N 1.905 121.653 119.800 -0.086 0.000 2.304 167 Q HA -0.134 4.206 4.340 0.000 0.000 0.315 167 Q C -0.262 175.569 176.000 -0.282 0.000 1.075 167 Q CA 0.410 55.931 55.803 -0.469 0.000 0.988 167 Q CB 0.414 28.914 28.738 -0.397 0.000 1.146 167 Q HN 0.384 nan 8.270 nan 0.000 0.383 168 D N 0.712 120.916 120.400 -0.326 0.000 2.346 168 D HA -0.025 4.615 4.640 0.000 0.000 0.236 168 D C 0.221 176.412 176.300 -0.181 0.000 1.259 168 D CA 0.474 54.348 54.000 -0.209 0.000 0.898 168 D CB 0.819 41.495 40.800 -0.206 0.000 1.178 168 D HN 0.475 nan 8.370 nan 0.000 0.457 169 S N 0.332 115.955 115.700 -0.129 0.000 2.510 169 S HA -0.009 4.461 4.470 0.000 0.000 0.230 169 S C 1.455 175.986 174.600 -0.115 0.000 1.066 169 S CA 0.083 58.217 58.200 -0.111 0.000 0.941 169 S CB -0.153 63.006 63.200 -0.068 0.000 0.829 169 S HN 0.429 nan 8.310 nan 0.000 0.530 170 K N 2.998 123.339 120.400 -0.098 0.000 1.978 170 K HA -0.103 4.217 4.320 0.000 0.000 0.214 170 K C 0.784 177.315 176.600 -0.116 0.000 1.049 170 K CA 1.919 58.153 56.287 -0.089 0.000 0.939 170 K CB -0.448 32.009 32.500 -0.071 0.000 0.721 170 K HN 0.585 nan 8.250 nan 0.000 0.441 171 D N -2.023 118.294 120.400 -0.138 0.000 2.595 171 D HA 0.172 4.812 4.640 0.000 0.000 0.268 171 D C -0.749 175.408 176.300 -0.238 0.000 1.181 171 D CA -0.647 53.251 54.000 -0.170 0.000 1.085 171 D CB 0.978 41.688 40.800 -0.150 0.000 1.186 171 D HN -0.009 nan 8.370 nan 0.000 0.621 172 S N -0.453 115.066 115.700 -0.303 0.000 2.112 172 S HA 0.402 4.872 4.470 0.000 0.000 0.151 172 S C -0.479 173.815 174.600 -0.509 0.000 1.723 172 S CA -0.684 57.266 58.200 -0.418 0.000 1.263 172 S CB 0.280 63.204 63.200 -0.461 0.000 1.194 172 S HN 0.653 nan 8.310 nan 0.000 0.419 173 T N -0.942 113.319 114.554 -0.488 0.000 2.887 173 T HA 0.786 5.136 4.350 0.000 0.000 0.292 173 T C -1.056 173.200 174.700 -0.740 0.000 1.087 173 T CA -0.658 61.156 62.100 -0.476 0.000 1.009 173 T CB 1.013 69.715 68.868 -0.276 0.000 1.203 173 T HN 0.183 nan 8.240 nan 0.000 0.518 174 Y N -0.169 119.806 120.300 -0.542 0.000 2.567 174 Y HA 0.697 5.247 4.550 0.000 0.000 0.333 174 Y C 0.346 175.688 175.900 -0.931 0.000 1.106 174 Y CA -0.889 56.800 58.100 -0.684 0.000 1.157 174 Y CB 2.367 40.414 38.460 -0.689 0.000 1.277 174 Y HN 0.796 nan 8.280 nan 0.000 0.490 175 S N 2.017 117.593 115.700 -0.205 0.000 2.736 175 S HA 0.436 4.906 4.470 0.000 0.000 0.285 175 S C -1.349 173.442 174.600 0.318 0.000 1.163 175 S CA -0.685 57.588 58.200 0.121 0.000 1.025 175 S CB 1.035 64.281 63.200 0.076 0.000 1.030 175 S HN 0.589 nan 8.310 nan 0.000 0.486 176 L N 2.631 124.167 121.223 0.521 0.000 2.343 176 L HA 0.787 5.127 4.340 0.000 0.000 0.275 176 L C -0.164 176.832 176.870 0.211 0.000 1.056 176 L CA -0.135 54.904 54.840 0.332 0.000 0.804 176 L CB 1.694 43.921 42.059 0.280 0.000 1.203 176 L HN 0.697 nan 8.230 nan 0.000 0.440 177 S N 2.684 118.489 115.700 0.175 0.000 2.389 177 S HA 0.227 4.697 4.470 0.000 0.000 0.201 177 S C -0.648 174.062 174.600 0.183 0.000 1.422 177 S CA -0.513 57.790 58.200 0.173 0.000 1.216 177 S CB 0.743 64.041 63.200 0.164 0.000 1.130 177 S HN 0.683 nan 8.310 nan 0.000 0.465 178 S N 3.457 119.280 115.700 0.205 0.000 2.499 178 S HA 0.556 5.026 4.470 0.000 0.000 0.275 178 S C 0.120 175.004 174.600 0.472 0.000 1.257 178 S CA 0.037 58.421 58.200 0.307 0.000 1.050 178 S CB 0.421 63.818 63.200 0.328 0.000 0.937 178 S HN 0.718 nan 8.310 nan 0.000 0.490 179 T N 5.133 119.870 114.554 0.305 0.000 2.895 179 T HA 0.523 4.873 4.350 0.000 0.000 0.283 179 T C -0.864 173.761 174.700 -0.125 0.000 1.014 179 T CA -0.496 61.699 62.100 0.159 0.000 1.037 179 T CB 1.210 70.113 68.868 0.059 0.000 1.006 179 T HN 0.526 nan 8.240 nan 0.000 0.468 180 L N 3.174 124.098 121.223 -0.500 0.000 2.433 180 L HA 0.365 4.705 4.340 0.000 0.000 0.256 180 L C -0.191 176.379 176.870 -0.500 0.000 1.063 180 L CA -0.167 54.166 54.840 -0.846 0.000 0.922 180 L CB 0.567 41.489 42.059 -1.894 0.000 1.238 180 L HN 0.642 nan 8.230 nan 0.000 0.466 181 T N 4.908 119.280 114.554 -0.303 0.000 2.737 181 T HA 0.492 4.842 4.350 0.000 0.000 0.296 181 T C -0.186 174.402 174.700 -0.187 0.000 0.922 181 T CA -0.062 61.915 62.100 -0.205 0.000 1.079 181 T CB 0.589 69.380 68.868 -0.128 0.000 0.892 181 T HN 0.192 nan 8.240 nan 0.000 0.514 182 L N 1.639 122.758 121.223 -0.175 0.000 2.301 182 L HA 0.725 5.065 4.340 0.000 0.000 0.249 182 L C 0.168 176.999 176.870 -0.066 0.000 1.069 182 L CA -0.768 54.003 54.840 -0.114 0.000 0.865 182 L CB 2.132 44.125 42.059 -0.110 0.000 1.467 182 L HN 0.615 nan 8.230 nan 0.000 0.419 183 S N -0.859 114.838 115.700 -0.005 0.000 2.638 183 S HA 0.389 4.859 4.470 0.000 0.000 0.302 183 S C 0.714 175.380 174.600 0.111 0.000 1.096 183 S CA -0.520 57.697 58.200 0.029 0.000 0.953 183 S CB 1.547 64.761 63.200 0.022 0.000 1.107 183 S HN 0.552 nan 8.310 nan 0.000 0.503 184 K N 1.231 121.708 120.400 0.128 0.000 2.281 184 K HA -0.120 4.200 4.320 0.000 0.000 0.203 184 K C 2.023 178.712 176.600 0.150 0.000 1.046 184 K CA 1.186 57.593 56.287 0.199 0.000 0.938 184 K CB -0.434 32.154 32.500 0.148 0.000 0.737 184 K HN 0.628 nan 8.250 nan 0.000 0.458 185 A N 1.755 124.636 122.820 0.103 0.000 1.948 185 A HA -0.213 4.107 4.320 0.000 0.000 0.220 185 A C 1.105 178.749 177.584 0.101 0.000 1.177 185 A CA 2.149 54.234 52.037 0.080 0.000 0.636 185 A CB -0.173 18.860 19.000 0.055 0.000 0.815 185 A HN 0.263 nan 8.150 nan 0.000 0.449 186 D N -3.913 116.564 120.400 0.130 0.000 2.469 186 D HA 0.170 4.810 4.640 0.000 0.000 0.213 186 D C 1.092 177.538 176.300 0.243 0.000 1.135 186 D CA -0.090 54.003 54.000 0.155 0.000 0.834 186 D CB 0.106 40.955 40.800 0.083 0.000 1.009 186 D HN 0.496 nan 8.370 nan 0.000 0.507 187 Y N 1.900 122.275 120.300 0.125 0.000 2.205 187 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 187 Y C 1.718 177.694 175.900 0.127 0.000 1.119 187 Y CA 1.147 59.353 58.100 0.177 0.000 1.117 187 Y CB 0.171 38.719 38.460 0.146 0.000 1.037 187 Y HN -0.236 nan 8.280 nan 0.000 0.510 188 E N 0.970 121.095 120.200 -0.125 0.000 2.401 188 E HA -0.160 4.190 4.350 0.000 0.000 0.199 188 E C 0.881 177.380 176.600 -0.170 0.000 1.023 188 E CA 1.148 57.402 56.400 -0.244 0.000 0.859 188 E CB -0.271 29.391 29.700 -0.062 0.000 0.780 188 E HN 0.648 nan 8.360 nan 0.000 0.523 189 K N -0.428 119.938 120.400 -0.057 0.000 2.498 189 K HA 0.288 4.608 4.320 0.000 0.000 0.207 189 K C -0.287 176.209 176.600 -0.173 0.000 1.033 189 K CA -0.126 56.120 56.287 -0.068 0.000 1.138 189 K CB 0.254 32.759 32.500 0.008 0.000 0.860 189 K HN -0.067 nan 8.250 nan 0.000 0.490 190 H N -1.556 117.394 119.070 -0.201 0.000 3.046 190 H HA 0.337 4.893 4.556 0.000 0.000 0.361 190 H C -0.179 174.895 175.328 -0.425 0.000 1.235 190 H CA -0.950 54.960 56.048 -0.230 0.000 1.146 190 H CB 2.138 31.826 29.762 -0.122 0.000 1.859 190 H HN -0.032 nan 8.280 nan 0.000 0.548 191 K N 0.418 120.642 120.400 -0.293 0.000 2.312 191 K HA 0.287 4.607 4.320 0.000 0.000 0.206 191 K C -0.542 175.761 176.600 -0.496 0.000 1.121 191 K CA 0.409 56.460 56.287 -0.393 0.000 0.923 191 K CB 0.644 32.998 32.500 -0.243 0.000 1.162 191 K HN 0.303 nan 8.250 nan 0.000 0.478 192 V N 3.012 122.745 119.914 -0.302 0.000 2.488 192 V HA 0.228 4.348 4.120 0.000 0.000 0.277 192 V C -0.513 175.519 176.094 -0.103 0.000 1.046 192 V CA -0.180 61.999 62.300 -0.202 0.000 0.986 192 V CB 0.152 31.948 31.823 -0.046 0.000 0.989 192 V HN 0.160 nan 8.190 nan 0.000 0.475 193 Y N 2.244 122.441 120.300 -0.171 0.000 2.512 193 Y HA 0.777 5.327 4.550 0.000 0.000 0.348 193 Y C 0.165 176.163 175.900 0.162 0.000 0.990 193 Y CA -1.095 56.980 58.100 -0.042 0.000 1.033 193 Y CB 2.524 40.837 38.460 -0.244 0.000 1.259 193 Y HN 0.713 nan 8.280 nan 0.000 0.461 194 A N 0.934 124.016 122.820 0.436 0.000 2.594 194 A HA 0.446 4.766 4.320 0.000 0.000 0.296 194 A C -1.847 175.796 177.584 0.100 0.000 1.061 194 A CA -0.601 51.606 52.037 0.282 0.000 0.689 194 A CB 1.102 20.206 19.000 0.172 0.000 1.280 194 A HN 0.833 nan 8.150 nan 0.000 0.406 195 c N 2.414 120.937 118.600 -0.128 0.000 2.203 195 c HA 0.437 5.007 4.570 0.000 0.000 0.413 195 c C 0.277 174.193 174.090 -0.291 0.000 1.054 195 c CA -0.445 55.591 56.329 -0.489 0.000 1.496 195 c CB -1.641 40.466 42.510 -0.672 0.000 1.573 195 c HN 0.749 nan 8.230 nan 0.000 0.498 196 E N 2.456 122.549 120.200 -0.179 0.000 2.415 196 E HA 0.234 4.584 4.350 0.000 0.000 0.260 196 E C -0.018 176.493 176.600 -0.147 0.000 1.016 196 E CA 0.489 56.823 56.400 -0.110 0.000 0.924 196 E CB 0.998 30.673 29.700 -0.042 0.000 0.961 196 E HN 0.707 nan 8.360 nan 0.000 0.459 197 V N 1.477 121.311 119.914 -0.134 0.000 3.155 197 V HA 0.817 4.937 4.120 0.000 0.000 0.313 197 V C -0.279 175.756 176.094 -0.098 0.000 1.162 197 V CA -0.546 61.670 62.300 -0.140 0.000 1.048 197 V CB 2.130 33.844 31.823 -0.181 0.000 1.092 197 V HN 0.608 nan 8.190 nan 0.000 0.447 198 T N 0.959 115.455 114.554 -0.096 0.000 3.634 198 T HA 0.253 4.603 4.350 0.000 0.000 0.319 198 T C -1.357 173.304 174.700 -0.065 0.000 0.773 198 T CA -0.386 61.674 62.100 -0.066 0.000 1.085 198 T CB -0.341 68.490 68.868 -0.062 0.000 1.025 198 T HN 1.319 nan 8.240 nan 0.000 0.483 199 H N 3.846 122.829 119.070 -0.144 0.000 2.488 199 H HA 0.384 4.940 4.556 0.000 0.000 0.322 199 H C 0.085 175.363 175.328 -0.083 0.000 1.078 199 H CA -0.247 55.713 56.048 -0.147 0.000 1.260 199 H CB 1.579 31.223 29.762 -0.198 0.000 1.425 199 H HN 0.657 nan 8.280 nan 0.000 0.471 200 Q N 3.652 123.281 119.800 -0.285 0.000 3.141 200 Q HA 0.160 4.500 4.340 0.000 0.000 0.304 200 Q C 0.609 176.628 176.000 0.032 0.000 1.305 200 Q CA 0.203 55.939 55.803 -0.112 0.000 0.929 200 Q CB 0.206 28.851 28.738 -0.156 0.000 1.701 200 Q HN 0.855 nan 8.270 nan 0.000 0.483 201 G N 0.014 109.016 108.800 0.336 0.000 3.738 201 G HA2 0.198 4.158 3.960 0.000 0.000 0.241 201 G HA3 0.198 4.158 3.960 0.000 0.000 0.241 201 G C -0.065 174.929 174.900 0.157 0.000 1.068 201 G CA -0.247 45.036 45.100 0.305 0.000 0.899 201 G HN 0.231 nan 8.290 nan 0.000 0.519 202 L N 1.320 122.624 121.223 0.135 0.000 2.307 202 L HA 0.355 4.695 4.340 0.000 0.000 0.284 202 L C 1.212 178.101 176.870 0.031 0.000 1.023 202 L CA -0.635 54.236 54.840 0.053 0.000 0.810 202 L CB 2.039 44.117 42.059 0.032 0.000 1.231 202 L HN -0.025 nan 8.230 nan 0.000 0.423 203 S N 0.473 116.184 115.700 0.018 0.000 2.515 203 S HA 0.032 4.502 4.470 0.000 0.000 0.231 203 S C 0.272 174.875 174.600 0.004 0.000 0.987 203 S CA 0.274 58.481 58.200 0.011 0.000 0.936 203 S CB -0.014 63.190 63.200 0.008 0.000 0.766 203 S HN 0.678 nan 8.310 nan 0.000 0.528 204 S N 0.923 116.624 115.700 0.002 0.000 2.537 204 S HA 0.430 4.900 4.470 0.000 0.000 0.271 204 S C -2.949 171.645 174.600 -0.011 0.000 1.148 204 S CA -1.160 57.037 58.200 -0.005 0.000 0.868 204 S CB 2.117 65.313 63.200 -0.006 0.000 1.115 204 S HN 0.046 nan 8.310 nan 0.000 0.461 205 P HA 0.569 nan 4.420 nan 0.000 0.276 205 P C -0.860 176.420 177.300 -0.032 0.000 1.252 205 P CA -0.489 62.595 63.100 -0.026 0.000 0.802 205 P CB 0.818 32.502 31.700 -0.027 0.000 1.035 206 V N -2.875 117.010 119.914 -0.048 0.000 3.102 206 V HA 0.836 4.956 4.120 0.000 0.000 0.312 206 V C -0.645 175.413 176.094 -0.060 0.000 1.135 206 V CA -0.677 61.592 62.300 -0.050 0.000 1.022 206 V CB 1.765 33.551 31.823 -0.062 0.000 1.056 206 V HN 0.555 nan 8.190 nan 0.000 0.436 207 T N 1.866 116.393 114.554 -0.046 0.000 3.233 207 T HA 0.306 4.656 4.350 0.000 0.000 0.324 207 T C -0.555 174.134 174.700 -0.018 0.000 0.992 207 T CA -0.662 61.412 62.100 -0.044 0.000 1.414 207 T CB 0.348 69.205 68.868 -0.019 0.000 0.935 207 T HN 0.737 nan 8.240 nan 0.000 0.544 208 K N 2.587 122.964 120.400 -0.038 0.000 2.485 208 K HA 0.437 4.757 4.320 0.000 0.000 0.277 208 K C 0.678 177.322 176.600 0.072 0.000 0.990 208 K CA 0.119 56.408 56.287 0.003 0.000 0.994 208 K CB 0.679 33.160 32.500 -0.033 0.000 0.906 208 K HN 0.746 nan 8.250 nan 0.000 0.488 209 S N 0.971 116.762 115.700 0.152 0.000 2.638 209 S HA 0.840 5.310 4.470 0.000 0.000 0.274 209 S C -0.970 173.893 174.600 0.438 0.000 1.157 209 S CA -1.013 57.362 58.200 0.291 0.000 0.826 209 S CB 1.477 64.785 63.200 0.181 0.000 1.139 209 S HN 0.520 nan 8.310 nan 0.000 0.474 210 F N -1.243 118.783 119.950 0.128 0.000 2.708 210 F HA 0.709 5.236 4.527 0.000 0.000 0.309 210 F C -2.234 173.636 175.800 0.116 0.000 1.120 210 F CA -1.307 56.763 58.000 0.116 0.000 0.978 210 F CB 0.242 39.320 39.000 0.130 0.000 1.283 210 F HN 0.544 nan 8.300 nan 0.000 0.439 211 N N 1.822 120.488 118.700 -0.056 0.000 2.424 211 N HA 0.429 5.169 4.740 0.000 0.000 0.271 211 N C -1.106 174.345 175.510 -0.098 0.000 0.985 211 N CA -1.089 51.847 53.050 -0.190 0.000 0.921 211 N CB 1.366 39.800 38.487 -0.087 0.000 1.149 211 N HN 0.734 nan 8.380 nan 0.000 0.492 212 R N 0.687 121.072 120.500 -0.192 0.000 2.763 212 R HA 0.129 4.469 4.340 0.000 0.000 0.348 212 R C 0.315 176.656 176.300 0.068 0.000 0.826 212 R CA 0.072 56.189 56.100 0.029 0.000 1.109 212 R CB -0.541 29.758 30.300 -0.002 0.000 0.889 212 R HN 0.666 nan 8.270 nan 0.000 0.402 213 G N 1.787 110.676 108.800 0.148 0.000 2.851 213 G HA2 0.339 4.299 3.960 0.000 0.000 0.208 213 G HA3 0.339 4.299 3.960 0.000 0.000 0.208 213 G C -0.553 174.415 174.900 0.114 0.000 1.894 213 G CA -0.075 45.088 45.100 0.105 0.000 0.732 213 G HN 0.562 nan 8.290 nan 0.000 0.802 214 E N -2.340 117.926 120.200 0.110 0.000 2.238 214 E HA 0.207 4.557 4.350 0.000 0.000 0.252 214 E C -0.989 175.658 176.600 0.079 0.000 1.317 214 E CA -0.566 55.890 56.400 0.093 0.000 0.921 214 E CB 1.408 31.149 29.700 0.068 0.000 1.626 214 E HN 0.569 nan 8.360 nan 0.000 0.488 215 C N 0.000 119.337 119.300 0.062 0.000 2.653 215 C HA 0.000 4.460 4.460 0.000 0.000 0.325 215 C CA 0.000 59.047 59.018 0.048 0.000 1.963 215 C CB 0.000 27.764 27.740 0.040 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568