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_J 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 4.606 4.350 -0.002 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 1.377 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 2.000 121.923 119.914 0.015 0.000 2.567 3 V HA 0.844 4.963 4.120 -0.002 0.000 0.289 3 V C -0.435 175.677 176.094 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 32.651 31.823 0.033 0.000 0.995 3 V HN 0.567 nan 8.190 nan 0.000 0.471 4 L N 3.563 124.810 121.223 0.039 0.000 2.331 4 L HA 0.802 5.141 4.340 -0.002 0.000 0.268 4 L C 0.433 177.337 176.870 0.056 0.000 1.015 4 L CA -0.032 54.832 54.840 0.040 0.000 0.807 4 L CB 2.188 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 0.726 115.317 114.554 0.063 0.000 3.186 5 T HA 0.350 4.699 4.350 -0.002 0.000 0.320 5 T C -0.879 173.874 174.700 0.088 0.000 0.955 5 T CA -0.756 61.385 62.100 0.069 0.000 1.030 5 T CB 0.985 69.887 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 5.213 4.340 -0.002 0.000 0.238 6 Q C -0.406 175.655 176.000 0.102 0.000 0.955 6 Q CA -1.113 54.771 55.803 0.136 0.000 0.906 6 Q CB 1.422 30.261 28.738 0.167 0.000 1.215 6 Q HN 0.656 nan 8.270 nan 0.000 0.478 7 S N -0.942 114.822 115.700 0.106 0.000 2.558 7 S HA 0.502 4.971 4.470 -0.002 0.000 0.277 7 S C -2.914 171.714 174.600 0.047 0.000 1.143 7 S CA -1.259 56.979 58.200 0.064 0.000 0.865 7 S CB 1.273 64.504 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 1.050 178.369 177.300 0.031 0.000 1.266 8 P CA -0.157 62.957 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 -0.114 108.701 108.800 0.025 0.000 2.443 9 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.219 9 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.219 9 G C 0.054 174.970 174.900 0.026 0.000 1.131 9 G CA 0.717 45.831 45.100 0.023 0.000 0.775 9 G HN 0.577 nan 8.290 nan 0.000 0.547 10 T N -0.187 114.383 114.554 0.026 0.000 3.109 10 T HA 0.479 4.828 4.350 -0.002 0.000 0.311 10 T C -1.284 173.441 174.700 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 3.787 125.042 121.223 0.053 0.000 2.319 11 L HA 0.676 5.015 4.340 -0.002 0.000 0.281 11 L C -0.356 176.570 176.870 0.094 0.000 1.005 11 L CA -0.418 54.447 54.840 0.043 0.000 0.828 11 L CB 1.110 43.165 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 0.850 5.319 4.470 -0.002 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 1.589 64.928 63.200 0.232 0.000 1.007 12 S HN 0.562 nan 8.310 nan 0.000 0.474 13 L N 1.079 122.444 121.223 0.237 0.000 2.600 13 L HA 0.616 4.955 4.340 -0.002 0.000 0.257 13 L C -0.323 176.715 176.870 0.280 0.000 1.048 13 L CA -0.815 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 0.618 116.426 115.700 0.181 0.000 2.541 14 S HA 0.564 5.033 4.470 -0.002 0.000 0.283 14 S C -2.537 172.186 174.600 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 0.895 178.255 177.300 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 1.723 110.559 108.800 0.060 0.000 2.308 16 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.221 16 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.221 16 G C 0.214 175.112 174.900 -0.003 0.000 1.032 16 G CA -0.312 44.801 45.100 0.021 0.000 0.623 16 G HN 0.548 nan 8.290 nan 0.000 0.506 17 E N 0.693 120.896 120.200 0.005 0.000 2.409 17 E HA 0.371 4.720 4.350 -0.002 0.000 0.257 17 E C 0.491 177.051 176.600 -0.067 0.000 1.150 17 E CA -0.466 55.922 56.400 -0.019 0.000 0.942 17 E CB 0.597 30.300 29.700 0.004 0.000 0.979 17 E HN 0.308 nan 8.360 nan 0.000 0.447 18 R N 0.959 121.411 120.500 -0.079 0.000 2.207 18 R HA 0.364 4.703 4.340 -0.002 0.000 0.334 18 R C -1.259 174.954 176.300 -0.145 0.000 1.013 18 R CA -0.298 55.729 56.100 -0.121 0.000 0.858 18 R CB 0.849 31.087 30.300 -0.104 0.000 1.094 18 R HN 0.476 nan 8.270 nan 0.000 0.457 19 A N 3.399 126.091 122.820 -0.213 0.000 2.290 19 A HA 0.386 4.705 4.320 -0.002 0.000 0.310 19 A C -0.542 176.886 177.584 -0.260 0.000 1.202 19 A CA -0.355 51.538 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 3.885 118.317 114.554 -0.204 0.000 3.155 20 T HA 0.327 4.676 4.350 -0.002 0.000 0.384 20 T C -0.475 174.125 174.700 -0.167 0.000 1.351 20 T CA -0.010 61.975 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 4.853 4.340 -0.002 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 0.538 42.457 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 5.086 4.470 -0.002 0.000 0.298 22 S C -0.646 174.167 174.600 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 0.124 0.000 1.064 22 S HN 0.732 nan 8.310 nan 0.000 0.525 23 c N 2.828 121.662 118.600 0.390 0.000 2.516 23 c HA 0.741 5.310 4.570 -0.002 0.000 0.338 23 c C -0.800 173.424 174.090 0.223 0.000 1.132 23 c CA -0.625 55.864 56.329 0.266 0.000 1.310 23 c CB 0.356 42.959 42.510 0.155 0.000 1.898 23 c HN 1.151 nan 8.230 nan 0.000 0.452 24 R N 4.928 125.514 120.500 0.144 0.000 2.275 24 R HA 0.747 5.086 4.340 -0.002 0.000 0.326 24 R C -0.137 176.220 176.300 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 31.469 30.300 0.069 0.000 1.156 24 R HN 0.821 nan 8.270 nan 0.000 0.487 25 A N 2.505 125.396 122.820 0.119 0.000 2.386 25 A HA 0.163 4.482 4.320 -0.002 0.000 0.248 25 A C 1.241 178.855 177.584 0.051 0.000 1.082 25 A CA -0.210 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 0.819 116.539 115.700 0.032 0.000 2.404 26 S HA -0.137 4.332 4.470 -0.002 0.000 0.216 26 S C 1.033 175.641 174.600 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 0.799 nan 8.310 nan 0.000 0.415 27 Q N 0.893 120.698 119.800 0.008 0.000 2.199 27 Q HA 0.527 4.866 4.340 -0.002 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 0.409 nan 8.270 nan 0.000 0.494 28 S N -0.078 115.622 115.700 0.001 0.000 2.589 28 S HA 0.219 4.688 4.470 -0.002 0.000 0.265 28 S C -0.047 174.563 174.600 0.017 0.000 1.342 28 S CA -0.156 58.053 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 2.991 124.265 121.223 0.085 0.000 3.431 29 L HA 0.351 4.690 4.340 -0.002 0.000 0.316 29 L C 1.370 178.309 176.870 0.114 0.000 1.305 29 L CA -0.132 54.739 54.840 0.052 0.000 0.995 29 L CB -0.510 41.607 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 3.593 3.960 -0.002 0.000 0.329 30 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.329 30 G C 0.129 175.176 174.900 0.245 0.000 1.271 30 G CA 0.556 45.721 45.100 0.108 0.000 1.003 30 G HN 0.449 nan 8.290 nan 0.000 0.549 31 S N -1.843 114.036 115.700 0.299 0.000 2.550 31 S HA 0.573 5.042 4.470 -0.002 0.000 0.270 31 S C 0.112 174.862 174.600 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 2.213 nan 8.310 nan 0.000 0.465 32 S N 1.606 117.359 115.700 0.089 0.000 3.867 32 S HA -0.143 4.325 4.470 -0.002 0.000 0.334 32 S C -0.695 173.597 174.600 -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 0.785 nan 8.310 nan 0.000 0.484 33 Y N -0.433 119.629 120.300 -0.397 0.000 2.979 33 Y HA 0.454 5.003 4.550 -0.002 0.000 0.251 33 Y C -0.159 175.038 175.900 -1.172 0.000 1.092 33 Y CA -0.548 56.948 58.100 -1.007 0.000 1.206 33 Y CB 0.890 39.011 38.460 -0.564 0.000 1.254 33 Y HN 0.451 nan 8.280 nan 0.000 0.625 34 L N 1.303 122.088 121.223 -0.730 0.000 2.505 34 L HA 0.914 5.253 4.340 -0.002 0.000 0.266 34 L C -1.348 175.326 176.870 -0.327 0.000 0.954 34 L CA -0.383 54.062 54.840 -0.658 0.000 0.852 34 L CB 1.507 42.800 42.059 -1.276 0.000 1.282 34 L HN 0.082 nan 8.230 nan 0.000 0.403 35 A N 4.124 126.825 122.820 -0.198 0.000 2.322 35 A HA 0.837 5.156 4.320 -0.002 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 1.029 19.953 19.000 -0.126 0.000 1.288 35 A HN 0.739 nan 8.150 nan 0.000 0.472 36 W N 0.327 121.485 121.300 -0.237 0.000 2.538 36 W HA 0.619 5.277 4.660 -0.002 0.000 0.322 36 W C -1.109 175.306 176.519 -0.174 0.000 1.028 36 W CA 0.062 57.361 57.345 -0.076 0.000 1.228 36 W CB 1.283 30.804 29.460 0.101 0.000 1.356 36 W HN 0.631 nan 8.180 nan 0.000 0.452 37 Y N 1.229 121.817 120.300 0.480 0.000 2.567 37 Y HA 0.494 5.043 4.550 -0.002 0.000 0.333 37 Y C 0.206 176.233 175.900 0.211 0.000 1.106 37 Y CA -1.220 57.059 58.100 0.299 0.000 1.157 37 Y CB 1.957 40.539 38.460 0.204 0.000 1.277 37 Y HN 0.282 nan 8.280 nan 0.000 0.490 38 Q N 1.627 121.523 119.800 0.162 0.000 2.394 38 Q HA 0.424 4.763 4.340 -0.002 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 2.298 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 3.050 122.819 119.800 -0.052 0.000 2.483 39 Q HA 0.286 4.625 4.340 -0.002 0.000 0.245 39 Q C -1.564 174.460 176.000 0.040 0.000 0.902 39 Q CA -0.328 55.493 55.803 0.030 0.000 0.767 39 Q CB 1.429 30.243 28.738 0.128 0.000 1.341 39 Q HN 0.531 nan 8.270 nan 0.000 0.453 40 K N 3.231 123.642 120.400 0.019 0.000 2.218 40 K HA 0.326 4.645 4.320 -0.002 0.000 0.276 40 K C -2.427 174.197 176.600 0.039 0.000 1.022 40 K CA -1.705 54.607 56.287 0.041 0.000 0.946 40 K CB 0.566 33.088 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 0.326 177.640 177.300 0.023 0.000 1.153 41 P CA 1.240 64.365 63.100 0.043 0.000 0.762 41 P CB 0.121 31.851 31.700 0.049 0.000 0.743 42 G N 1.882 110.689 108.800 0.013 0.000 2.160 42 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 42 G HA3 -0.238 3.721 3.960 -0.002 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 -1.066 118.723 119.800 -0.020 0.000 2.484 43 Q HA 0.735 5.074 4.340 -0.002 0.000 0.285 43 Q C 0.036 175.998 176.000 -0.062 0.000 1.097 43 Q CA -0.473 55.309 55.803 -0.034 0.000 0.802 43 Q CB 2.041 30.765 28.738 -0.024 0.000 1.444 43 Q HN 0.840 nan 8.270 nan 0.000 0.429 44 A N 1.914 124.689 122.820 -0.075 0.000 2.401 44 A HA 0.495 4.814 4.320 -0.002 0.000 0.259 44 A C -2.246 175.264 177.584 -0.124 0.000 1.103 44 A CA -1.051 50.917 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 -0.366 176.883 177.300 -0.084 0.000 1.179 45 P CA 0.346 63.334 63.100 -0.187 0.000 0.763 45 P CB 0.341 31.776 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 4.946 4.340 -0.002 0.000 0.301 46 R C -0.884 175.588 176.300 0.287 0.000 0.962 46 R CA -1.133 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 0.234 nan 8.270 nan 0.000 0.452 47 L N 3.751 125.144 121.223 0.284 0.000 2.416 47 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 47 L C -0.129 176.786 176.870 0.074 0.000 1.161 47 L CA 0.278 55.254 54.840 0.226 0.000 0.845 47 L CB 0.783 42.941 42.059 0.166 0.000 1.119 47 L HN 0.913 nan 8.230 nan 0.000 0.464 48 L N 4.660 125.912 121.223 0.048 0.000 2.588 48 L HA 0.402 4.741 4.340 -0.002 0.000 0.194 48 L C -0.014 176.946 176.870 0.150 0.000 1.070 48 L CA -0.033 54.842 54.840 0.059 0.000 0.852 48 L CB 0.190 42.330 42.059 0.135 0.000 1.199 48 L HN 0.430 nan 8.230 nan 0.000 0.486 49 I N -0.547 120.143 120.570 0.201 0.000 2.686 49 I HA 0.277 4.445 4.170 -0.002 0.000 0.295 49 I C -1.592 174.674 176.117 0.248 0.000 1.114 49 I CA -0.883 60.553 61.300 0.227 0.000 1.038 49 I CB 2.591 40.757 38.000 0.276 0.000 1.238 49 I HN -0.049 nan 8.210 nan 0.000 0.420 50 Y N 2.709 123.050 120.300 0.069 0.000 2.425 50 Y HA 0.856 5.405 4.550 -0.001 0.000 0.344 50 Y C 0.613 176.571 175.900 0.096 0.000 0.969 50 Y CA -0.656 57.490 58.100 0.076 0.000 1.052 50 Y CB 1.183 39.663 38.460 0.033 0.000 1.215 50 Y HN 0.834 nan 8.280 nan 0.000 0.451 51 G N 1.321 110.206 108.800 0.140 0.000 3.879 51 G HA2 0.148 4.107 3.960 -0.002 0.000 0.318 51 G HA3 0.148 4.107 3.960 -0.002 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 -2.000 120.813 122.820 -0.011 0.000 2.571 52 A HA 0.726 5.045 4.320 -0.002 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 -1.141 114.580 115.700 0.034 0.000 3.270 53 S HA -0.181 4.288 4.470 -0.002 0.000 0.330 53 S C 0.309 174.861 174.600 -0.080 0.000 1.222 53 S CA 1.579 59.770 58.200 -0.014 0.000 0.971 53 S CB -2.151 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 2.158 117.745 115.700 -0.188 0.000 2.622 54 S HA 0.470 4.939 4.470 -0.002 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 0.847 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 5.078 4.340 -0.002 0.000 0.296 55 R C 0.261 176.679 176.300 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 4.507 127.496 122.820 0.282 0.000 2.547 56 A HA 0.194 4.513 4.320 -0.002 0.000 0.233 56 A C -1.890 175.768 177.584 0.122 0.000 1.067 56 A CA -0.999 51.185 52.037 0.246 0.000 0.763 56 A CB -0.488 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 0.794 178.111 177.300 0.029 0.000 1.193 57 P CA 1.862 64.991 63.100 0.050 0.000 0.770 57 P CB 0.322 32.039 31.700 0.027 0.000 0.836 58 G N 2.151 110.965 108.800 0.024 0.000 2.350 58 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.298 58 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.298 58 G C -0.261 174.639 174.900 -0.001 0.000 1.037 58 G CA -0.383 44.724 45.100 0.012 0.000 1.074 58 G HN 0.412 nan 8.290 nan 0.000 0.511 59 I N 0.070 120.645 120.570 0.009 0.000 2.478 59 I HA 0.294 4.463 4.170 -0.002 0.000 0.287 59 I C -2.025 174.121 176.117 0.048 0.000 1.042 59 I CA -2.889 58.400 61.300 -0.018 0.000 1.067 59 I CB 1.678 39.654 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 0.634 178.042 177.300 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 3.219 123.684 120.400 0.109 0.000 2.315 61 D HA -0.199 4.440 4.640 -0.002 0.000 0.211 61 D C 1.658 177.998 176.300 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 -0.015 120.534 120.500 0.082 0.000 2.189 62 R HA -0.041 4.298 4.340 -0.002 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 2.584 122.514 119.950 -0.033 0.000 2.444 63 F HA 0.219 4.745 4.527 -0.002 0.000 0.360 63 F C 0.152 175.914 175.800 -0.063 0.000 1.106 63 F CA 0.025 57.997 58.000 -0.047 0.000 1.170 63 F CB 1.252 40.254 39.000 0.002 0.000 1.113 63 F HN 0.085 nan 8.300 nan 0.000 0.521 64 S N 1.623 117.304 115.700 -0.031 0.000 2.536 64 S HA 0.850 5.319 4.470 -0.002 0.000 0.271 64 S C -0.431 174.096 174.600 -0.122 0.000 1.134 64 S CA -0.954 57.218 58.200 -0.046 0.000 0.897 64 S CB 1.482 64.646 63.200 -0.060 0.000 1.094 64 S HN 0.784 nan 8.310 nan 0.000 0.473 65 G N 0.655 109.417 108.800 -0.064 0.000 2.552 65 G HA2 0.846 4.805 3.960 -0.002 0.000 0.324 65 G HA3 0.846 4.805 3.960 -0.002 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 1.843 nan 8.290 nan 0.000 0.490 66 S N -2.147 113.635 115.700 0.138 0.000 2.680 66 S HA 0.787 5.256 4.470 -0.002 0.000 0.284 66 S C -0.277 174.437 174.600 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 0.354 109.199 108.800 0.074 0.000 2.353 67 G HA2 0.533 4.491 3.960 -0.002 0.000 0.615 67 G HA3 0.533 4.491 3.960 -0.002 0.000 0.615 67 G C -0.554 174.121 174.900 -0.375 0.000 1.280 67 G CA 0.421 45.428 45.100 -0.157 0.000 1.000 67 G HN 2.562 nan 8.290 nan 0.000 0.516 68 S N -2.427 112.749 115.700 -0.873 0.000 2.660 68 S HA 0.873 5.342 4.470 -0.002 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 -0.715 0.000 0.846 68 S CB 0.919 63.999 63.200 -0.201 0.000 1.151 68 S HN 3.030 nan 8.310 nan 0.000 0.486 69 G N 1.367 110.010 108.800 -0.261 0.000 2.815 69 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.326 69 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.326 69 G C 0.660 175.500 174.900 -0.101 0.000 1.191 69 G CA 1.853 46.870 45.100 -0.138 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 4.891 4.350 -0.002 0.000 0.298 70 T C -0.520 174.142 174.700 -0.062 0.000 1.004 70 T CA 0.673 62.761 62.100 -0.021 0.000 0.956 70 T CB 0.681 69.553 68.868 0.007 0.000 1.182 70 T HN 0.440 nan 8.240 nan 0.000 0.497 71 D N 1.402 121.623 120.400 -0.298 0.000 2.429 71 D HA 0.309 4.948 4.640 -0.002 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 0.980 121.012 119.950 0.136 0.000 2.432 72 F HA 0.496 5.022 4.527 -0.001 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 1.795 40.967 39.000 0.287 0.000 1.201 72 F HN -0.118 nan 8.300 nan 0.000 0.489 73 T N 1.004 115.813 114.554 0.425 0.000 2.928 73 T HA 0.563 4.912 4.350 -0.002 0.000 0.296 73 T C -1.293 173.284 174.700 -0.206 0.000 1.000 73 T CA -0.768 61.427 62.100 0.158 0.000 0.989 73 T CB 1.285 70.172 68.868 0.032 0.000 1.005 73 T HN 0.500 nan 8.240 nan 0.000 0.442 74 L N 3.845 124.593 121.223 -0.792 0.000 2.292 74 L HA 0.744 5.083 4.340 -0.002 0.000 0.284 74 L C 0.079 176.579 176.870 -0.617 0.000 1.065 74 L CA 0.220 54.390 54.840 -1.116 0.000 0.806 74 L CB 1.129 41.976 42.059 -2.020 0.000 1.175 74 L HN 1.029 nan 8.230 nan 0.000 0.431 75 T N 3.579 117.851 114.554 -0.469 0.000 2.840 75 T HA 0.646 4.995 4.350 -0.002 0.000 0.287 75 T C -0.290 174.143 174.700 -0.445 0.000 0.991 75 T CA -0.464 61.408 62.100 -0.379 0.000 0.964 75 T CB 0.582 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 3.659 123.926 120.570 -0.505 0.000 2.330 76 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 76 I C 1.598 177.497 176.117 -0.364 0.000 1.001 76 I CA -0.852 60.084 61.300 -0.608 0.000 1.193 76 I CB 1.803 39.332 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 2.335 77 S HA -0.109 4.360 4.470 -0.002 0.000 0.216 77 S C 1.205 175.727 174.600 -0.130 0.000 1.032 77 S CA 0.596 58.694 58.200 -0.170 0.000 1.000 77 S CB -0.066 63.062 63.200 -0.120 0.000 0.928 77 S HN 0.667 nan 8.310 nan 0.000 0.434 78 R N 0.942 121.376 120.500 -0.110 0.000 2.312 78 R HA 0.500 4.839 4.340 -0.002 0.000 0.310 78 R C -1.088 175.170 176.300 -0.070 0.000 1.064 78 R CA -0.446 55.615 56.100 -0.065 0.000 0.983 78 R CB 0.137 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 0.061 4.399 4.340 -0.002 0.000 0.276 79 L C 0.408 177.291 176.870 0.022 0.000 1.212 79 L CA 0.552 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 4.568 124.803 120.200 0.058 0.000 2.232 80 E HA 0.313 4.662 4.350 -0.002 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 31.095 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 0.491 178.016 177.300 0.374 0.000 1.157 81 P CA 1.234 64.529 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 -0.661 119.683 120.200 0.240 0.000 2.505 82 E HA -0.125 4.224 4.350 -0.002 0.000 0.197 82 E C 0.042 176.786 176.600 0.240 0.000 1.111 82 E CA 0.894 57.415 56.400 0.203 0.000 0.887 82 E CB -0.874 28.904 29.700 0.130 0.000 0.913 82 E HN 0.258 nan 8.360 nan 0.000 0.517 83 D N 0.108 120.686 120.400 0.296 0.000 2.402 83 D HA 0.125 4.764 4.640 -0.002 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 -0.158 40.716 40.800 0.124 0.000 0.971 83 D HN 0.090 nan 8.370 nan 0.000 0.503 84 F N 1.200 121.268 119.950 0.196 0.000 2.303 84 F HA 0.587 5.113 4.527 -0.002 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 40.007 39.000 0.122 0.000 1.362 84 F HN -0.171 nan 8.300 nan 0.000 0.511 85 A N 1.568 124.602 122.820 0.357 0.000 3.136 85 A HA 0.871 5.189 4.320 -0.002 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 0.675 19.723 19.000 0.080 0.000 1.440 85 A HN 0.140 nan 8.150 nan 0.000 0.614 86 V N 0.120 120.113 119.914 0.131 0.000 2.532 86 V HA 0.584 4.703 4.120 -0.002 0.000 0.295 86 V C -1.296 174.853 176.094 0.092 0.000 1.041 86 V CA -0.245 62.143 62.300 0.147 0.000 0.926 86 V CB 0.860 32.735 31.823 0.087 0.000 0.992 86 V HN 0.621 nan 8.190 nan 0.000 0.457 87 Y N 2.781 123.121 120.300 0.067 0.000 2.409 87 Y HA 0.705 5.254 4.550 -0.001 0.000 0.343 87 Y C -0.559 175.433 175.900 0.154 0.000 0.973 87 Y CA -0.954 57.301 58.100 0.258 0.000 1.064 87 Y CB 1.836 40.486 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 5.149 4.550 -0.002 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 0.692 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 0.671 5.240 4.570 -0.002 0.000 0.326 89 c C -0.593 173.423 174.090 -0.122 0.000 1.272 89 c CA -0.757 55.289 56.329 -0.471 0.000 1.650 89 c CB 0.825 42.731 42.510 -1.007 0.000 2.257 89 c HN 0.879 nan 8.230 nan 0.000 0.505 90 Q N 2.359 122.060 119.800 -0.166 0.000 2.337 90 Q HA 0.572 4.911 4.340 -0.002 0.000 0.266 90 Q C -1.079 174.789 176.000 -0.219 0.000 1.023 90 Q CA -0.084 55.609 55.803 -0.184 0.000 0.829 90 Q CB 1.988 30.727 28.738 0.003 0.000 1.306 90 Q HN 0.946 nan 8.270 nan 0.000 0.449 91 Q N 2.014 121.669 119.800 -0.242 0.000 2.312 91 Q HA 0.342 4.681 4.340 -0.002 0.000 0.263 91 Q C -1.351 174.619 176.000 -0.049 0.000 0.995 91 Q CA -0.488 55.189 55.803 -0.209 0.000 0.853 91 Q CB 0.953 29.566 28.738 -0.210 0.000 1.300 91 Q HN 0.685 nan 8.270 nan 0.000 0.448 92 Y N -0.178 120.079 120.300 -0.073 0.000 2.721 92 Y HA 0.755 5.304 4.550 -0.001 0.000 0.251 92 Y C 0.604 176.563 175.900 0.097 0.000 1.136 92 Y CA -0.517 57.576 58.100 -0.011 0.000 1.142 92 Y CB 0.047 38.508 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 4.535 4.320 -0.002 0.000 0.212 93 A C 0.079 177.577 177.584 -0.144 0.000 1.201 93 A CA 0.605 52.524 52.037 -0.196 0.000 0.843 93 A CB -0.124 18.606 19.000 -0.450 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 4.745 4.640 -0.002 0.000 0.214 94 D C -0.755 175.535 176.300 -0.018 0.000 1.345 94 D CA -0.241 53.731 54.000 -0.046 0.000 0.945 94 D CB 0.234 40.994 40.800 -0.067 0.000 1.499 94 D HN -0.039 nan 8.370 nan 0.000 0.579 95 S N 2.408 118.107 115.700 -0.000 0.000 2.558 95 S HA 0.256 4.725 4.470 -0.002 0.000 0.291 95 S C -2.088 172.510 174.600 -0.003 0.000 1.306 95 S CA -0.170 58.033 58.200 0.005 0.000 1.056 95 S CB -0.016 63.190 63.200 0.010 0.000 0.836 95 S HN 0.302 nan 8.310 nan 0.000 0.504 96 P HA 0.344 nan 4.420 nan 0.000 0.278 96 P C -0.414 176.878 177.300 -0.012 0.000 1.258 96 P CA -0.798 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 1.068 121.626 120.570 -0.021 0.000 2.692 97 I HA 0.159 4.328 4.170 -0.002 0.000 0.284 97 I C 0.910 176.941 176.117 -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 2.775 117.174 114.554 -0.259 0.000 2.903 98 T HA 0.726 5.075 4.350 -0.002 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 1.771 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 0.053 120.035 119.950 0.053 0.000 2.556 99 F HA 0.736 5.262 4.527 -0.002 0.000 0.327 99 F C 1.214 177.079 175.800 0.109 0.000 1.059 99 F CA -0.781 57.273 58.000 0.089 0.000 0.953 99 F CB 1.464 40.527 39.000 0.104 0.000 1.227 99 F HN 1.018 nan 8.300 nan 0.000 0.478 100 G N 0.323 109.321 108.800 0.329 0.000 2.667 100 G HA2 0.233 4.192 3.960 -0.002 0.000 0.250 100 G HA3 0.233 4.192 3.960 -0.002 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 0.188 120.070 119.800 0.137 0.000 2.515 101 Q HA 0.206 4.545 4.340 -0.002 0.000 0.212 101 Q C 0.879 176.884 176.000 0.009 0.000 0.970 101 Q CA 0.899 56.763 55.803 0.102 0.000 0.941 101 Q CB -0.600 28.179 28.738 0.068 0.000 0.998 101 Q HN 1.799 nan 8.270 nan 0.000 0.518 102 G N -0.105 108.649 108.800 -0.078 0.000 2.707 102 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 102 G HA3 -0.121 3.838 3.960 -0.002 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 -0.396 0.000 0.832 102 G HN 0.302 nan 8.290 nan 0.000 0.573 103 T N 0.240 114.728 114.554 -0.111 0.000 3.237 103 T HA 0.535 4.884 4.350 -0.002 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 70.690 68.868 0.098 0.000 1.081 103 T HN 0.830 nan 8.240 nan 0.000 0.455 104 R N 2.105 122.654 120.500 0.081 0.000 2.441 104 R HA 0.609 4.948 4.340 -0.002 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 30.698 30.300 0.116 0.000 1.016 104 R HN 0.413 nan 8.270 nan 0.000 0.477 105 L N 4.722 126.085 121.223 0.233 0.000 2.556 105 L HA 0.273 4.612 4.340 -0.002 0.000 0.243 105 L C -0.783 176.327 176.870 0.399 0.000 1.331 105 L CA -0.136 54.832 54.840 0.212 0.000 0.927 105 L CB 0.500 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 2.019 122.448 120.200 0.382 0.000 2.331 106 E HA 0.188 4.537 4.350 -0.002 0.000 0.272 106 E C -0.226 176.640 176.600 0.443 0.000 1.036 106 E CA -0.801 55.856 56.400 0.428 0.000 0.864 106 E CB 1.783 31.729 29.700 0.410 0.000 1.035 106 E HN 0.340 nan 8.360 nan 0.000 0.408 107 I N 2.535 123.188 120.570 0.138 0.000 2.588 107 I HA 0.063 4.232 4.170 -0.002 0.000 0.283 107 I C -0.188 175.914 176.117 -0.025 0.000 1.119 107 I CA 0.051 61.256 61.300 -0.159 0.000 1.419 107 I CB 0.670 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 7.280 127.714 120.400 0.057 0.000 2.143 108 K HA 0.550 4.869 4.320 -0.002 0.000 0.272 108 K C -0.831 175.706 176.600 -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 -0.204 120.183 120.500 -0.189 0.000 2.728 109 R HA 0.246 4.585 4.340 -0.002 0.000 0.274 109 R C -1.133 175.153 176.300 -0.024 0.000 1.030 109 R CA -0.884 55.105 56.100 -0.185 0.000 0.876 109 R CB -0.309 29.780 30.300 -0.351 0.000 1.259 109 R HN 0.617 nan 8.270 nan 0.000 0.468 110 T N -0.870 113.684 114.554 -0.001 0.000 2.856 110 T HA 0.207 4.556 4.350 -0.002 0.000 0.329 110 T C 0.751 175.545 174.700 0.157 0.000 1.094 110 T CA -0.587 61.558 62.100 0.074 0.000 1.112 110 T CB 0.263 69.149 68.868 0.030 0.000 1.009 110 T HN 0.385 nan 8.240 nan 0.000 0.550 111 V N 1.290 121.315 119.914 0.184 0.000 2.963 111 V HA 0.486 4.605 4.120 -0.002 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 3.296 126.207 122.820 0.153 0.000 2.375 112 A HA 0.800 5.119 4.320 -0.002 0.000 0.295 112 A C -0.119 177.402 177.584 -0.105 0.000 1.066 112 A CA -0.217 51.846 52.037 0.044 0.000 0.722 112 A CB 1.171 20.212 19.000 0.069 0.000 1.206 112 A HN 1.370 nan 8.150 nan 0.000 0.435 113 A N 4.321 127.068 122.820 -0.122 0.000 2.440 113 A HA 0.654 4.973 4.320 -0.002 0.000 0.251 113 A C -2.194 175.289 177.584 -0.169 0.000 1.089 113 A CA -1.201 50.712 52.037 -0.208 0.000 0.779 113 A CB -0.316 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 4.583 4.470 -0.002 0.000 0.193 115 S C 0.672 174.739 174.600 -0.888 0.000 1.373 115 S CA -0.505 57.391 58.200 -0.508 0.000 0.908 115 S CB -0.941 61.972 63.200 -0.478 0.000 1.547 115 S HN 0.256 nan 8.310 nan 0.000 0.440 116 V N 3.745 123.321 119.914 -0.564 0.000 2.584 116 V HA 0.047 4.165 4.120 -0.002 0.000 0.303 116 V C 0.017 175.797 176.094 -0.522 0.000 1.035 116 V CA 0.638 62.655 62.300 -0.471 0.000 1.172 116 V CB -0.782 30.873 31.823 -0.281 0.000 0.896 116 V HN 0.439 nan 8.190 nan 0.000 0.486 117 F N 4.257 124.094 119.950 -0.189 0.000 2.620 117 F HA 0.776 5.302 4.527 -0.002 0.000 0.320 117 F C 0.114 175.671 175.800 -0.404 0.000 1.069 117 F CA -1.465 56.354 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 0.592 120.956 120.570 -0.345 0.000 2.969 118 I HA 0.477 4.646 4.170 -0.002 0.000 0.307 118 I C -1.584 174.109 176.117 -0.706 0.000 1.149 118 I CA -0.721 60.322 61.300 -0.429 0.000 1.008 118 I CB 2.738 40.522 38.000 -0.360 0.000 1.232 118 I HN 0.261 nan 8.210 nan 0.000 0.435 119 F N 3.458 123.329 119.950 -0.132 0.000 2.588 119 F HA 0.624 5.150 4.527 -0.002 0.000 0.314 119 F C -2.416 173.297 175.800 -0.145 0.000 1.069 119 F CA -2.053 55.873 58.000 -0.123 0.000 0.931 119 F CB 2.038 41.031 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 -2.824 174.602 177.300 0.210 0.000 1.283 120 P CA -2.174 61.071 63.100 0.242 0.000 0.869 120 P CB 1.264 33.121 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 63.530 63.100 0.026 0.000 0.811 121 P CB 0.022 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 4.391 4.470 -0.002 0.000 0.285 122 S C 1.173 175.790 174.600 0.030 0.000 1.326 122 S CA -0.013 58.202 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 3.085 123.509 120.400 0.040 0.000 2.097 123 D HA -0.073 4.566 4.640 -0.002 0.000 0.195 123 D C 1.776 178.092 176.300 0.026 0.000 0.989 123 D CA 1.446 55.472 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 0.347 120.555 120.200 0.013 0.000 2.204 124 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 124 E C 1.921 178.520 176.600 -0.002 0.000 0.990 124 E CA 0.608 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 -0.142 119.654 119.800 -0.008 0.000 2.163 125 Q HA 0.024 4.362 4.340 -0.002 0.000 0.198 125 Q C 1.759 177.748 176.000 -0.019 0.000 0.954 125 Q CA 0.431 56.222 55.803 -0.021 0.000 0.851 125 Q CB 0.101 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 0.826 122.045 121.223 -0.008 0.000 2.633 126 L HA -0.123 4.216 4.340 -0.002 0.000 0.235 126 L C 2.061 178.946 176.870 0.026 0.000 1.163 126 L CA 0.554 55.397 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 0.156 120.566 120.400 0.017 0.000 2.019 127 K HA -0.008 4.311 4.320 -0.002 0.000 0.209 127 K C 0.935 177.544 176.600 0.014 0.000 1.032 127 K CA 0.747 57.045 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 0.400 116.103 115.700 0.005 0.000 2.448 128 S HA 0.516 4.985 4.470 -0.002 0.000 0.279 128 S C 0.622 175.222 174.600 -0.000 0.000 1.195 128 S CA -0.430 57.772 58.200 0.003 0.000 1.051 128 S CB 0.491 63.690 63.200 -0.001 0.000 0.948 128 S HN 0.710 nan 8.310 nan 0.000 0.493 129 G N 3.609 112.412 108.800 0.005 0.000 2.550 129 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.277 129 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.277 129 G C -0.187 174.716 174.900 0.004 0.000 1.190 129 G CA 0.029 45.130 45.100 0.003 0.000 0.971 129 G HN 1.295 nan 8.290 nan 0.000 0.559 130 T N 0.285 114.832 114.554 -0.010 0.000 2.906 130 T HA 0.796 5.145 4.350 -0.002 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 1.845 nan 8.240 nan 0.000 0.486 131 A N 1.557 124.304 122.820 -0.121 0.000 2.259 131 A HA 0.803 5.122 4.320 -0.002 0.000 0.278 131 A C 0.091 177.565 177.584 -0.184 0.000 1.107 131 A CA -0.498 51.455 52.037 -0.140 0.000 0.828 131 A CB 0.226 19.141 19.000 -0.141 0.000 1.111 131 A HN 0.737 nan 8.150 nan 0.000 0.498 132 S N -1.409 114.199 115.700 -0.153 0.000 2.566 132 S HA 0.582 5.051 4.470 -0.002 0.000 0.298 132 S C -0.717 173.794 174.600 -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 2.037 121.812 119.914 -0.232 0.000 2.439 133 V HA 0.455 4.574 4.120 -0.002 0.000 0.282 133 V C -0.381 175.782 176.094 0.115 0.000 1.039 133 V CA -0.697 61.561 62.300 -0.070 0.000 0.913 133 V CB 1.244 32.978 31.823 -0.149 0.000 0.983 133 V HN 0.670 nan 8.190 nan 0.000 0.460 134 V N 4.288 124.427 119.914 0.376 0.000 2.370 134 V HA 0.357 4.476 4.120 -0.002 0.000 0.283 134 V C 0.189 176.621 176.094 0.564 0.000 1.023 134 V CA -0.347 62.251 62.300 0.497 0.000 0.857 134 V CB 1.396 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 0.475 0.000 2.345 135 c HA 0.949 5.518 4.570 -0.002 0.000 0.370 135 c C -0.533 173.627 174.090 0.116 0.000 1.209 135 c CA -0.494 55.857 56.329 0.036 0.000 2.133 135 c CB 1.227 43.465 42.510 -0.452 0.000 2.293 135 c HN 0.911 nan 8.230 nan 0.000 0.544 136 L N 3.547 124.779 121.223 0.016 0.000 2.737 136 L HA 0.586 4.925 4.340 -0.002 0.000 0.261 136 L C -1.696 175.174 176.870 -0.000 0.000 0.949 136 L CA -0.095 54.804 54.840 0.097 0.000 0.952 136 L CB 0.921 43.131 42.059 0.252 0.000 1.337 136 L HN 0.590 nan 8.230 nan 0.000 0.430 137 L N 4.230 125.470 121.223 0.028 0.000 2.334 137 L HA 0.539 4.878 4.340 -0.002 0.000 0.277 137 L C 1.018 177.981 176.870 0.155 0.000 1.075 137 L CA 0.185 55.031 54.840 0.010 0.000 0.804 137 L CB 1.315 43.368 42.059 -0.011 0.000 1.174 137 L HN 0.792 nan 8.230 nan 0.000 0.438 138 N N 1.110 119.849 118.700 0.065 0.000 2.426 138 N HA 0.109 4.848 4.740 -0.002 0.000 0.205 138 N C -0.509 175.054 175.510 0.089 0.000 1.040 138 N CA 0.774 53.876 53.050 0.086 0.000 0.990 138 N CB 0.465 38.961 38.487 0.015 0.000 1.215 138 N HN 0.577 nan 8.380 nan 0.000 0.491 139 N N 0.174 118.920 118.700 0.076 0.000 2.504 139 N HA 0.254 4.993 4.740 -0.002 0.000 0.280 139 N C -1.428 174.127 175.510 0.076 0.000 1.052 139 N CA -0.385 52.651 53.050 -0.023 0.000 0.887 139 N CB 1.225 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 0.034 120.010 119.950 0.042 0.000 2.814 140 F HA 0.791 5.317 4.527 -0.002 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 4.869 4.550 -0.002 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 2.305 40.895 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 62.826 63.100 -0.839 0.000 0.985 142 P CB 0.313 31.370 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 4.109 4.340 -0.002 0.000 0.409 143 R C -0.274 176.069 176.300 0.073 0.000 1.120 143 R CA 0.929 57.174 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 0.682 120.809 120.200 -0.121 0.000 2.238 144 E HA 0.456 4.805 4.350 -0.002 0.000 0.264 144 E C -0.396 176.008 176.600 -0.326 0.000 1.136 144 E CA 1.032 57.283 56.400 -0.248 0.000 0.929 144 E CB 1.148 30.652 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 4.986 4.320 -0.002 0.000 0.294 145 A C -1.142 176.361 177.584 -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 0.589 120.913 120.400 -0.126 0.000 2.501 146 K HA 0.644 4.963 4.320 -0.002 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 2.749 122.621 119.914 -0.070 0.000 2.447 147 V HA 0.227 4.346 4.120 -0.002 0.000 0.292 147 V C -0.928 175.134 176.094 -0.052 0.000 1.021 147 V CA -0.735 61.502 62.300 -0.106 0.000 0.850 147 V CB 1.545 33.273 31.823 -0.158 0.000 1.005 147 V HN 0.669 nan 8.190 nan 0.000 0.426 148 Q N 3.666 123.434 119.800 -0.052 0.000 2.293 148 Q HA 0.501 4.840 4.340 -0.002 0.000 0.261 148 Q C -0.799 175.216 176.000 0.024 0.000 0.960 148 Q CA -0.269 55.561 55.803 0.044 0.000 0.882 148 Q CB 1.239 30.002 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 5.133 4.660 -0.002 0.000 0.429 149 W C -0.107 176.424 176.519 0.020 0.000 1.980 149 W CA -0.111 57.236 57.345 0.004 0.000 2.191 149 W CB 0.533 29.977 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 4.701 4.320 -0.002 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 2.118 34.728 32.500 0.183 0.000 1.318 150 K HN 0.078 nan 8.250 nan 0.000 0.433 151 V N 3.505 123.560 119.914 0.234 0.000 2.380 151 V HA 0.166 4.285 4.120 -0.002 0.000 0.268 151 V C -0.595 175.608 176.094 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 -0.242 4.397 4.640 -0.002 0.000 0.240 152 D C 0.708 177.074 176.300 0.110 0.000 1.137 152 D CA 1.387 55.466 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 -1.362 117.400 118.700 0.103 0.000 2.708 153 N HA -0.219 4.520 4.740 -0.002 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 37.762 38.487 0.061 0.000 0.895 153 N HN 0.574 nan 8.380 nan 0.000 0.545 154 A N 1.297 124.167 122.820 0.084 0.000 2.547 154 A HA 0.724 5.043 4.320 -0.002 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 4.693 4.340 -0.002 0.000 0.254 155 L C -0.503 176.386 176.870 0.032 0.000 0.952 155 L CA -0.043 54.818 54.840 0.036 0.000 0.942 155 L CB 2.144 44.257 42.059 0.089 0.000 1.502 155 L HN 1.154 nan 8.230 nan 0.000 0.425 156 Q N 0.849 120.657 119.800 0.014 0.000 2.157 156 Q HA 0.251 4.590 4.340 -0.002 0.000 0.229 156 Q C 0.419 176.429 176.000 0.017 0.000 0.827 156 Q CA 0.453 56.265 55.803 0.015 0.000 1.055 156 Q CB 0.302 29.043 28.738 0.005 0.000 1.157 156 Q HN 0.800 nan 8.270 nan 0.000 0.482 157 S N -1.673 114.045 115.700 0.029 0.000 3.550 157 S HA -0.210 4.259 4.470 -0.002 0.000 0.372 157 S C 0.596 175.202 174.600 0.010 0.000 0.966 157 S CA 0.648 58.869 58.200 0.034 0.000 1.229 157 S CB -2.030 61.194 63.200 0.040 0.000 0.917 157 S HN 0.860 nan 8.310 nan 0.000 0.496 158 G N 0.306 109.099 108.800 -0.012 0.000 3.441 158 G HA2 0.512 4.471 3.960 -0.002 0.000 0.263 158 G HA3 0.512 4.471 3.960 -0.002 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 -0.389 118.276 118.700 -0.060 0.000 2.453 159 N HA 0.117 4.856 4.740 -0.002 0.000 0.267 159 N C -0.292 175.167 175.510 -0.083 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 1.302 116.997 115.700 -0.007 0.000 3.869 160 S HA 0.115 4.584 4.470 -0.002 0.000 0.241 160 S C 0.154 174.793 174.600 0.066 0.000 1.363 160 S CA -0.331 57.910 58.200 0.069 0.000 0.894 160 S CB -0.009 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 2.921 122.754 119.800 0.056 0.000 3.091 161 Q HA 0.093 4.432 4.340 -0.002 0.000 0.301 161 Q C 0.006 176.064 176.000 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 0.147 120.413 120.200 0.110 0.000 2.231 162 E HA 0.524 4.873 4.350 -0.002 0.000 0.277 162 E C -0.548 176.111 176.600 0.099 0.000 0.999 162 E CA -0.740 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 1.092 116.858 115.700 0.109 0.000 2.575 163 S HA 0.433 4.902 4.470 -0.002 0.000 0.278 163 S C -0.484 174.192 174.600 0.127 0.000 1.139 163 S CA -0.903 57.357 58.200 0.101 0.000 0.954 163 S CB 1.350 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 2.183 122.176 119.914 0.132 0.000 2.863 164 V HA 0.627 4.746 4.120 -0.002 0.000 0.307 164 V C 0.980 177.165 176.094 0.152 0.000 1.061 164 V CA -0.548 61.855 62.300 0.172 0.000 1.024 164 V CB 1.707 33.638 31.823 0.179 0.000 1.049 164 V HN 1.022 nan 8.190 nan 0.000 0.471 165 T N 1.153 115.805 114.554 0.164 0.000 2.927 165 T HA 0.271 4.620 4.350 -0.002 0.000 0.281 165 T C -0.137 174.657 174.700 0.157 0.000 0.998 165 T CA -0.552 61.623 62.100 0.123 0.000 1.019 165 T CB 1.052 69.967 68.868 0.077 0.000 1.061 165 T HN 0.733 nan 8.240 nan 0.000 0.518 166 E N 2.124 122.385 120.200 0.102 0.000 2.392 166 E HA 0.032 4.381 4.350 -0.002 0.000 0.264 166 E C 0.171 176.759 176.600 -0.020 0.000 1.024 166 E CA 0.120 56.581 56.400 0.101 0.000 0.903 166 E CB 0.584 30.322 29.700 0.064 0.000 0.963 166 E HN 0.600 nan 8.360 nan 0.000 0.432 167 Q N 1.904 121.652 119.800 -0.086 0.000 2.304 167 Q HA -0.134 4.205 4.340 -0.002 0.000 0.315 167 Q C -0.262 175.569 176.000 -0.282 0.000 1.075 167 Q CA 0.409 55.930 55.803 -0.469 0.000 0.988 167 Q CB 0.415 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 0.711 120.916 120.400 -0.326 0.000 2.346 168 D HA -0.025 4.614 4.640 -0.002 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 0.329 115.952 115.700 -0.129 0.000 2.510 169 S HA -0.009 4.460 4.470 -0.002 0.000 0.230 169 S C 1.455 175.986 174.600 -0.115 0.000 1.066 169 S CA 0.082 58.216 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 2.997 123.338 120.400 -0.098 0.000 1.978 170 K HA -0.103 4.216 4.320 -0.002 0.000 0.214 170 K C 0.784 177.314 176.600 -0.116 0.000 1.049 170 K CA 1.920 58.154 56.287 -0.089 0.000 0.939 170 K CB -0.448 32.010 32.500 -0.071 0.000 0.721 170 K HN 0.585 nan 8.250 nan 0.000 0.441 171 D N -2.025 118.292 120.400 -0.138 0.000 2.595 171 D HA 0.172 4.811 4.640 -0.002 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 0.979 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 0.401 4.870 4.470 -0.002 0.000 0.151 172 S C -0.479 173.815 174.600 -0.509 0.000 1.723 172 S CA -0.683 57.266 58.200 -0.418 0.000 1.263 172 S CB 0.279 63.203 63.200 -0.461 0.000 1.194 172 S HN 0.652 nan 8.310 nan 0.000 0.419 173 T N -0.943 113.318 114.554 -0.488 0.000 2.887 173 T HA 0.786 5.135 4.350 -0.002 0.000 0.292 173 T C -1.056 173.201 174.700 -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 -0.167 119.808 120.300 -0.542 0.000 2.567 174 Y HA 0.697 5.246 4.550 -0.002 0.000 0.333 174 Y C 0.347 175.689 175.900 -0.931 0.000 1.106 174 Y CA -0.889 56.800 58.100 -0.684 0.000 1.157 174 Y CB 2.366 40.412 38.460 -0.689 0.000 1.277 174 Y HN 0.796 nan 8.280 nan 0.000 0.490 175 S N 2.018 117.595 115.700 -0.205 0.000 2.736 175 S HA 0.436 4.905 4.470 -0.002 0.000 0.285 175 S C -1.348 173.442 174.600 0.318 0.000 1.163 175 S CA -0.685 57.587 58.200 0.121 0.000 1.025 175 S CB 1.036 64.282 63.200 0.076 0.000 1.030 175 S HN 0.589 nan 8.310 nan 0.000 0.486 176 L N 2.630 124.166 121.223 0.521 0.000 2.343 176 L HA 0.787 5.126 4.340 -0.002 0.000 0.275 176 L C -0.165 176.832 176.870 0.211 0.000 1.056 176 L CA -0.136 54.903 54.840 0.332 0.000 0.804 176 L CB 1.696 43.923 42.059 0.280 0.000 1.203 176 L HN 0.698 nan 8.230 nan 0.000 0.440 177 S N 2.682 118.487 115.700 0.175 0.000 2.389 177 S HA 0.227 4.696 4.470 -0.002 0.000 0.201 177 S C -0.648 174.061 174.600 0.183 0.000 1.422 177 S CA -0.513 57.791 58.200 0.173 0.000 1.216 177 S CB 0.744 64.042 63.200 0.164 0.000 1.130 177 S HN 0.682 nan 8.310 nan 0.000 0.465 178 S N 3.458 119.281 115.700 0.205 0.000 2.499 178 S HA 0.557 5.025 4.470 -0.002 0.000 0.275 178 S C 0.119 175.003 174.600 0.472 0.000 1.257 178 S CA 0.036 58.420 58.200 0.307 0.000 1.050 178 S CB 0.422 63.819 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 0.304 0.000 2.895 179 T HA 0.523 4.872 4.350 -0.002 0.000 0.283 179 T C -0.865 173.760 174.700 -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 3.177 124.099 121.223 -0.500 0.000 2.433 180 L HA 0.365 4.704 4.340 -0.002 0.000 0.256 180 L C -0.190 176.380 176.870 -0.500 0.000 1.063 180 L CA -0.167 54.166 54.840 -0.846 0.000 0.922 180 L CB 0.565 41.487 42.059 -1.894 0.000 1.238 180 L HN 0.642 nan 8.230 nan 0.000 0.466 181 T N 4.906 119.278 114.554 -0.303 0.000 2.737 181 T HA 0.491 4.840 4.350 -0.002 0.000 0.296 181 T C -0.185 174.403 174.700 -0.187 0.000 0.922 181 T CA -0.061 61.916 62.100 -0.205 0.000 1.079 181 T CB 0.588 69.379 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 5.064 4.340 -0.002 0.000 0.249 182 L C 0.168 176.998 176.870 -0.066 0.000 1.069 182 L CA -0.768 54.003 54.840 -0.114 0.000 0.865 182 L CB 2.131 44.124 42.059 -0.110 0.000 1.467 182 L HN 0.615 nan 8.230 nan 0.000 0.419 183 S N -0.859 114.837 115.700 -0.005 0.000 2.638 183 S HA 0.389 4.858 4.470 -0.002 0.000 0.302 183 S C 0.713 175.379 174.600 0.111 0.000 1.096 183 S CA -0.520 57.697 58.200 0.029 0.000 0.953 183 S CB 1.548 64.761 63.200 0.023 0.000 1.107 183 S HN 0.552 nan 8.310 nan 0.000 0.503 184 K N 1.234 121.710 120.400 0.128 0.000 2.281 184 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 184 K C 2.022 178.712 176.600 0.150 0.000 1.046 184 K CA 1.186 57.592 56.287 0.199 0.000 0.938 184 K CB -0.434 32.155 32.500 0.148 0.000 0.737 184 K HN 0.629 nan 8.250 nan 0.000 0.458 185 A N 1.754 124.636 122.820 0.103 0.000 1.948 185 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 185 A C 1.105 178.749 177.584 0.101 0.000 1.177 185 A CA 2.148 54.233 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 -3.914 116.564 120.400 0.130 0.000 2.469 186 D HA 0.170 4.809 4.640 -0.002 0.000 0.213 186 D C 1.092 177.538 176.300 0.244 0.000 1.135 186 D CA -0.090 54.003 54.000 0.155 0.000 0.834 186 D CB 0.106 40.956 40.800 0.083 0.000 1.009 186 D HN 0.495 nan 8.370 nan 0.000 0.507 187 Y N 1.899 122.274 120.300 0.125 0.000 2.205 187 Y HA 0.043 4.592 4.550 -0.002 0.000 0.292 187 Y C 1.717 177.693 175.900 0.127 0.000 1.119 187 Y CA 1.146 59.352 58.100 0.177 0.000 1.117 187 Y CB 0.172 38.720 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 -0.159 4.190 4.350 -0.002 0.000 0.199 188 E C 0.881 177.379 176.600 -0.170 0.000 1.023 188 E CA 1.146 57.399 56.400 -0.244 0.000 0.859 188 E CB -0.271 29.392 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 4.607 4.320 -0.002 0.000 0.207 189 K C -0.288 176.208 176.600 -0.173 0.000 1.033 189 K CA -0.127 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 -1.558 117.392 119.070 -0.201 0.000 3.046 190 H HA 0.337 4.892 4.556 -0.002 0.000 0.361 190 H C -0.180 174.893 175.328 -0.425 0.000 1.235 190 H CA -0.949 54.961 56.048 -0.230 0.000 1.146 190 H CB 2.137 31.825 29.762 -0.122 0.000 1.859 190 H HN -0.031 nan 8.280 nan 0.000 0.548 191 K N 0.417 120.641 120.400 -0.293 0.000 2.312 191 K HA 0.287 4.606 4.320 -0.002 0.000 0.206 191 K C -0.542 175.760 176.600 -0.496 0.000 1.121 191 K CA 0.409 56.460 56.287 -0.393 0.000 0.923 191 K CB 0.645 32.999 32.500 -0.243 0.000 1.162 191 K HN 0.303 nan 8.250 nan 0.000 0.478 192 V N 3.011 122.744 119.914 -0.302 0.000 2.488 192 V HA 0.228 4.347 4.120 -0.002 0.000 0.277 192 V C -0.513 175.519 176.094 -0.103 0.000 1.046 192 V CA -0.181 61.997 62.300 -0.202 0.000 0.986 192 V CB 0.155 31.950 31.823 -0.046 0.000 0.989 192 V HN 0.160 nan 8.190 nan 0.000 0.475 193 Y N 2.242 122.439 120.300 -0.172 0.000 2.512 193 Y HA 0.778 5.327 4.550 -0.002 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 0.933 124.015 122.820 0.437 0.000 2.594 194 A HA 0.445 4.764 4.320 -0.002 0.000 0.296 194 A C -1.847 175.797 177.584 0.100 0.000 1.061 194 A CA -0.601 51.606 52.037 0.282 0.000 0.689 194 A CB 1.101 20.204 19.000 0.172 0.000 1.280 194 A HN 0.833 nan 8.150 nan 0.000 0.406 195 c N 2.415 120.938 118.600 -0.128 0.000 2.203 195 c HA 0.436 5.005 4.570 -0.002 0.000 0.413 195 c C 0.279 174.194 174.090 -0.291 0.000 1.054 195 c CA -0.445 55.591 56.329 -0.489 0.000 1.496 195 c CB -1.643 40.464 42.510 -0.672 0.000 1.573 195 c HN 0.748 nan 8.230 nan 0.000 0.498 196 E N 2.453 122.546 120.200 -0.179 0.000 2.415 196 E HA 0.233 4.582 4.350 -0.002 0.000 0.260 196 E C -0.017 176.495 176.600 -0.147 0.000 1.016 196 E CA 0.490 56.824 56.400 -0.110 0.000 0.924 196 E CB 0.997 30.672 29.700 -0.042 0.000 0.961 196 E HN 0.707 nan 8.360 nan 0.000 0.459 197 V N 1.478 121.312 119.914 -0.134 0.000 3.155 197 V HA 0.818 4.937 4.120 -0.002 0.000 0.313 197 V C -0.279 175.757 176.094 -0.098 0.000 1.162 197 V CA -0.545 61.671 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 0.609 nan 8.190 nan 0.000 0.447 198 T N 0.958 115.454 114.554 -0.096 0.000 3.634 198 T HA 0.253 4.602 4.350 -0.002 0.000 0.319 198 T C -1.358 173.303 174.700 -0.065 0.000 0.773 198 T CA -0.386 61.674 62.100 -0.066 0.000 1.085 198 T CB -0.340 68.491 68.868 -0.062 0.000 1.025 198 T HN 1.320 nan 8.240 nan 0.000 0.483 199 H N 3.847 122.831 119.070 -0.144 0.000 2.488 199 H HA 0.384 4.939 4.556 -0.002 0.000 0.322 199 H C 0.083 175.361 175.328 -0.083 0.000 1.078 199 H CA -0.248 55.712 56.048 -0.147 0.000 1.260 199 H CB 1.582 31.225 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 -0.286 0.000 3.141 200 Q HA 0.160 4.499 4.340 -0.002 0.000 0.304 200 Q C 0.608 176.627 176.000 0.032 0.000 1.305 200 Q CA 0.203 55.938 55.803 -0.112 0.000 0.929 200 Q CB 0.207 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 0.017 109.018 108.800 0.335 0.000 3.738 201 G HA2 0.198 4.157 3.960 -0.002 0.000 0.241 201 G HA3 0.198 4.157 3.960 -0.002 0.000 0.241 201 G C -0.065 174.929 174.900 0.157 0.000 1.068 201 G CA -0.247 45.035 45.100 0.304 0.000 0.899 201 G HN 0.231 nan 8.290 nan 0.000 0.519 202 L N 1.321 122.626 121.223 0.135 0.000 2.307 202 L HA 0.355 4.694 4.340 -0.002 0.000 0.284 202 L C 1.213 178.102 176.870 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 0.474 116.185 115.700 0.018 0.000 2.515 203 S HA 0.032 4.500 4.470 -0.002 0.000 0.231 203 S C 0.274 174.876 174.600 0.004 0.000 0.987 203 S CA 0.276 58.483 58.200 0.011 0.000 0.936 203 S CB -0.014 63.191 63.200 0.008 0.000 0.766 203 S HN 0.678 nan 8.310 nan 0.000 0.528 204 S N 0.920 116.621 115.700 0.001 0.000 2.537 204 S HA 0.430 4.899 4.470 -0.002 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 2.118 65.314 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 -0.861 176.420 177.300 -0.032 0.000 1.252 205 P CA -0.489 62.595 63.100 -0.026 0.000 0.802 205 P CB 0.819 32.503 31.700 -0.027 0.000 1.035 206 V N -2.874 117.011 119.914 -0.048 0.000 3.102 206 V HA 0.837 4.955 4.120 -0.002 0.000 0.312 206 V C -0.646 175.412 176.094 -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 1.866 116.392 114.554 -0.046 0.000 3.233 207 T HA 0.306 4.655 4.350 -0.002 0.000 0.324 207 T C -0.556 174.133 174.700 -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 2.587 122.965 120.400 -0.038 0.000 2.485 208 K HA 0.437 4.756 4.320 -0.002 0.000 0.277 208 K C 0.678 177.321 176.600 0.072 0.000 0.990 208 K CA 0.118 56.407 56.287 0.003 0.000 0.994 208 K CB 0.680 33.160 32.500 -0.033 0.000 0.906 208 K HN 0.747 nan 8.250 nan 0.000 0.488 209 S N 0.972 116.764 115.700 0.152 0.000 2.638 209 S HA 0.840 5.309 4.470 -0.002 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 0.292 0.000 0.826 209 S CB 1.476 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 -1.243 118.784 119.950 0.128 0.000 2.708 210 F HA 0.709 5.235 4.527 -0.002 0.000 0.309 210 F C -2.232 173.638 175.800 0.116 0.000 1.120 210 F CA -1.308 56.762 58.000 0.116 0.000 0.978 210 F CB 0.242 39.321 39.000 0.130 0.000 1.283 210 F HN 0.544 nan 8.300 nan 0.000 0.439 211 N N 1.818 120.485 118.700 -0.056 0.000 2.424 211 N HA 0.429 5.168 4.740 -0.002 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 1.367 39.801 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 4.468 4.340 -0.002 0.000 0.348 212 R C 0.315 176.655 176.300 0.068 0.000 0.826 212 R CA 0.072 56.190 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 1.788 110.677 108.800 0.148 0.000 2.851 213 G HA2 0.339 4.298 3.960 -0.002 0.000 0.208 213 G HA3 0.339 4.298 3.960 -0.002 0.000 0.208 213 G C -0.553 174.415 174.900 0.114 0.000 1.894 213 G CA -0.076 45.087 45.100 0.105 0.000 0.732 213 G HN 0.562 nan 8.290 nan 0.000 0.802 214 E N -2.339 117.927 120.200 0.110 0.000 2.238 214 E HA 0.207 4.556 4.350 -0.002 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 1.409 31.150 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 4.459 4.460 -0.002 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