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 3cbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSAW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEA HVNGARPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTDQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.825 176.870 -0.074 0.000 1.165 1 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 1 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 2 P HA 0.419 nan 4.420 nan 0.000 0.274 2 P C -0.003 177.467 177.300 0.284 0.000 1.246 2 P CA -0.383 62.769 63.100 0.085 0.000 0.795 2 P CB 1.108 32.838 31.700 0.049 0.000 1.006 3 A N 0.259 123.188 122.820 0.182 0.000 2.178 3 A HA 0.201 4.520 4.320 -0.001 0.000 0.211 3 A C 0.864 178.577 177.584 0.215 0.000 1.157 3 A CA 0.671 52.842 52.037 0.223 0.000 0.780 3 A CB -0.176 18.865 19.000 0.068 0.000 0.828 3 A HN 0.480 nan 8.150 nan 0.000 0.476 4 S N -1.511 114.165 115.700 -0.041 0.000 2.572 4 S HA 0.647 5.116 4.470 -0.001 0.000 0.274 4 S C -1.609 172.658 174.600 -0.555 0.000 1.150 4 S CA -0.406 57.584 58.200 -0.349 0.000 0.944 4 S CB 1.179 64.266 63.200 -0.188 0.000 1.071 4 S HN 0.422 nan 8.310 nan 0.000 0.479 5 F N 2.826 122.075 119.950 -1.169 0.000 2.628 5 F HA 0.651 5.177 4.527 -0.002 0.000 0.309 5 F C -1.865 173.595 175.800 -0.566 0.000 1.108 5 F CA -0.454 56.956 58.000 -0.983 0.000 0.971 5 F CB 1.654 39.690 39.000 -1.606 0.000 1.279 5 F HN 0.490 nan 8.300 nan 0.000 0.441 6 D N 3.480 123.019 120.400 -1.434 0.000 2.891 6 D HA 0.464 5.104 4.640 -0.001 0.000 0.224 6 D C -0.471 175.254 176.300 -0.959 0.000 1.321 6 D CA 0.075 53.586 54.000 -0.815 0.000 0.929 6 D CB 2.220 42.742 40.800 -0.463 0.000 1.551 6 D HN 0.711 nan 8.370 nan 0.000 0.574 7 A N 4.086 126.642 122.820 -0.440 0.000 2.030 7 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 7 A C 1.905 179.550 177.584 0.102 0.000 1.164 7 A CA 0.500 52.525 52.037 -0.021 0.000 0.697 7 A CB -0.048 19.281 19.000 0.548 0.000 0.827 7 A HN 0.617 nan 8.150 nan 0.000 0.457 8 R N 0.350 120.845 120.500 -0.008 0.000 2.133 8 R HA -0.219 4.120 4.340 -0.001 0.000 0.247 8 R C 1.932 178.201 176.300 -0.052 0.000 1.151 8 R CA 1.877 57.972 56.100 -0.007 0.000 0.971 8 R CB -0.227 30.018 30.300 -0.091 0.000 0.866 8 R HN 0.895 nan 8.270 nan 0.000 0.447 9 E N -0.480 119.620 120.200 -0.166 0.000 2.447 9 E HA -0.092 4.257 4.350 -0.001 0.000 0.204 9 E C 1.772 178.221 176.600 -0.251 0.000 0.977 9 E CA 0.014 56.304 56.400 -0.183 0.000 0.950 9 E CB 0.144 29.719 29.700 -0.209 0.000 0.975 9 E HN 0.182 nan 8.360 nan 0.000 0.496 10 Q N 0.456 120.028 119.800 -0.380 0.000 2.187 10 Q HA -0.024 4.315 4.340 -0.001 0.000 0.199 10 Q C -0.188 175.460 176.000 -0.587 0.000 0.957 10 Q CA 0.806 56.274 55.803 -0.558 0.000 0.857 10 Q CB 0.316 28.552 28.738 -0.837 0.000 0.929 10 Q HN 0.304 nan 8.270 nan 0.000 0.453 11 W N 0.993 122.256 121.300 -0.063 0.000 2.413 11 W HA 0.300 4.959 4.660 -0.002 0.000 0.308 11 W C -2.211 174.279 176.519 -0.049 0.000 0.997 11 W CA -2.155 55.166 57.345 -0.040 0.000 1.447 11 W CB 1.434 30.878 29.460 -0.027 0.000 1.263 11 W HN 0.138 nan 8.180 nan 0.000 0.416 12 P HA -0.175 nan 4.420 nan 0.000 0.215 12 P C 1.202 178.539 177.300 0.062 0.000 1.157 12 P CA 1.720 64.844 63.100 0.041 0.000 0.859 12 P CB 0.479 32.179 31.700 0.002 0.000 0.786 13 Q N -1.061 118.785 119.800 0.076 0.000 2.491 13 Q HA 0.024 4.363 4.340 -0.001 0.000 0.214 13 Q C 0.089 176.122 176.000 0.055 0.000 0.970 13 Q CA 0.307 56.141 55.803 0.053 0.000 0.960 13 Q CB -1.059 27.702 28.738 0.039 0.000 0.996 13 Q HN 0.222 nan 8.270 nan 0.000 0.524 14 c N 2.285 120.932 118.600 0.077 0.000 2.301 14 c HA 0.246 4.816 4.570 -0.001 0.000 0.313 14 c C -0.965 173.150 174.090 0.043 0.000 1.121 14 c CA -1.325 55.030 56.329 0.043 0.000 1.507 14 c CB 1.198 43.720 42.510 0.020 0.000 1.975 14 c HN 0.274 nan 8.230 nan 0.000 0.425 15 P HA -0.160 nan 4.420 nan 0.000 0.215 15 P C 1.603 178.926 177.300 0.038 0.000 1.153 15 P CA 2.243 65.363 63.100 0.034 0.000 0.853 15 P CB -0.188 31.528 31.700 0.027 0.000 0.788 16 T N -1.818 112.745 114.554 0.016 0.000 2.849 16 T HA -0.123 4.226 4.350 -0.001 0.000 0.270 16 T C 1.946 176.673 174.700 0.045 0.000 1.066 16 T CA 0.987 63.094 62.100 0.012 0.000 1.130 16 T CB -1.384 67.464 68.868 -0.035 0.000 0.864 16 T HN 0.085 nan 8.240 nan 0.000 0.481 17 I N 0.680 121.283 120.570 0.056 0.000 2.614 17 I HA -0.067 4.102 4.170 -0.001 0.000 0.258 17 I C 2.510 178.725 176.117 0.164 0.000 1.189 17 I CA 1.150 62.508 61.300 0.097 0.000 1.462 17 I CB -0.348 37.716 38.000 0.107 0.000 1.092 17 I HN 0.270 nan 8.210 nan 0.000 0.442 18 K N 0.562 121.052 120.400 0.150 0.000 2.400 18 K HA 0.031 4.350 4.320 -0.001 0.000 0.194 18 K C 0.806 177.572 176.600 0.275 0.000 1.033 18 K CA 0.126 56.533 56.287 0.200 0.000 1.021 18 K CB 0.152 32.715 32.500 0.106 0.000 0.808 18 K HN 0.282 nan 8.250 nan 0.000 0.505 19 E N 1.514 121.820 120.200 0.177 0.000 2.283 19 E HA 0.134 4.484 4.350 -0.001 0.000 0.278 19 E C -0.837 175.805 176.600 0.070 0.000 1.027 19 E CA -0.279 56.194 56.400 0.121 0.000 0.843 19 E CB 0.767 30.508 29.700 0.068 0.000 1.062 19 E HN -0.035 nan 8.360 nan 0.000 0.401 20 I N 6.549 127.136 120.570 0.028 0.000 2.405 20 I HA 0.175 4.344 4.170 -0.001 0.000 0.280 20 I C 0.611 176.708 176.117 -0.033 0.000 1.027 20 I CA -0.509 60.742 61.300 -0.082 0.000 1.161 20 I CB 0.564 38.485 38.000 -0.130 0.000 1.300 20 I HN 0.542 nan 8.210 nan 0.000 0.463 21 R N 3.846 124.328 120.500 -0.031 0.000 2.783 21 R HA 0.351 4.690 4.340 -0.001 0.000 0.276 21 R C -0.456 175.731 176.300 -0.190 0.000 1.223 21 R CA -0.573 55.517 56.100 -0.017 0.000 1.173 21 R CB 0.686 31.095 30.300 0.182 0.000 1.157 21 R HN 0.390 nan 8.270 nan 0.000 0.600 22 D N -0.120 120.104 120.400 -0.294 0.000 2.478 22 D HA 0.002 4.641 4.640 -0.001 0.000 0.240 22 D C 0.479 176.477 176.300 -0.503 0.000 1.364 22 D CA -0.434 53.373 54.000 -0.322 0.000 0.987 22 D CB 1.205 41.971 40.800 -0.058 0.000 1.328 22 D HN 0.590 nan 8.370 nan 0.000 0.584 23 Q N 2.694 121.979 119.800 -0.858 0.000 2.561 23 Q HA 0.125 4.465 4.340 -0.001 0.000 0.217 23 Q C 1.122 177.176 176.000 0.090 0.000 0.980 23 Q CA 0.636 56.090 55.803 -0.580 0.000 0.927 23 Q CB -0.159 28.269 28.738 -0.516 0.000 0.980 23 Q HN 0.570 nan 8.270 nan 0.000 0.525 24 G N 1.760 110.577 108.800 0.027 0.000 2.574 24 G HA2 -0.482 3.477 3.960 -0.001 0.000 0.282 24 G HA3 -0.482 3.477 3.960 -0.001 0.000 0.282 24 G C 0.602 175.459 174.900 -0.071 0.000 1.257 24 G CA 1.187 46.278 45.100 -0.015 0.000 0.956 24 G HN 0.750 nan 8.290 nan 0.000 0.560 25 S N -0.980 114.673 115.700 -0.079 0.000 2.489 25 S HA 0.140 4.609 4.470 -0.001 0.000 0.228 25 S C 1.354 175.931 174.600 -0.038 0.000 0.995 25 S CA 1.159 59.306 58.200 -0.089 0.000 0.934 25 S CB -0.558 62.584 63.200 -0.095 0.000 0.771 25 S HN 1.121 nan 8.310 nan 0.000 0.522 26 c N 2.839 121.453 118.600 0.023 0.000 2.662 26 c HA 0.533 5.102 4.570 -0.001 0.000 0.420 26 c C 1.657 175.799 174.090 0.086 0.000 1.314 26 c CA -0.479 55.893 56.329 0.071 0.000 1.963 26 c CB -0.437 42.163 42.510 0.151 0.000 2.686 26 c HN 0.635 nan 8.230 nan 0.000 0.609 27 G N 2.472 111.331 108.800 0.100 0.000 2.909 27 G HA2 0.238 4.197 3.960 -0.001 0.000 0.269 27 G HA3 0.238 4.197 3.960 -0.001 0.000 0.269 27 G C 0.751 175.814 174.900 0.271 0.000 0.726 27 G CA 0.206 45.402 45.100 0.159 0.000 2.082 27 G HN 0.977 nan 8.290 nan 0.000 0.588 28 S N -0.458 115.355 115.700 0.187 0.000 2.651 28 S HA 0.454 4.923 4.470 -0.001 0.000 0.246 28 S C 1.782 176.287 174.600 -0.158 0.000 1.039 28 S CA 0.323 58.481 58.200 -0.069 0.000 1.013 28 S CB 1.147 64.310 63.200 -0.062 0.000 0.861 28 S HN 0.510 nan 8.310 nan 0.000 0.485 29 A N 2.586 125.473 122.820 0.112 0.000 1.969 29 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 29 A C 1.927 179.541 177.584 0.050 0.000 1.169 29 A CA 1.116 53.227 52.037 0.123 0.000 0.635 29 A CB -1.255 17.830 19.000 0.142 0.000 0.810 29 A HN 0.948 nan 8.150 nan 0.000 0.445 30 W N -0.374 120.973 121.300 0.079 0.000 2.305 30 W HA -0.226 4.433 4.660 -0.002 0.000 0.308 30 W C 1.814 178.332 176.519 -0.002 0.000 1.226 30 W CA 1.542 58.909 57.345 0.036 0.000 1.253 30 W CB -1.253 28.218 29.460 0.018 0.000 1.146 30 W HN 0.384 nan 8.180 nan 0.000 0.507 31 A N 0.606 122.881 122.820 -0.909 0.000 1.897 31 A HA -0.018 4.301 4.320 -0.001 0.000 0.215 31 A C 1.899 179.141 177.584 -0.570 0.000 1.181 31 A CA 1.258 52.767 52.037 -0.879 0.000 0.620 31 A CB -1.323 16.903 19.000 -1.290 0.000 0.821 31 A HN 0.207 nan 8.150 nan 0.000 0.443 32 F N 0.498 120.174 119.950 -0.458 0.000 2.026 32 F HA -0.065 4.461 4.527 -0.002 0.000 0.296 32 F C 2.761 178.401 175.800 -0.267 0.000 1.133 32 F CA 1.623 59.411 58.000 -0.353 0.000 1.188 32 F CB -1.014 37.797 39.000 -0.315 0.000 0.968 32 F HN 0.280 nan 8.300 nan 0.000 0.476 33 G N -0.508 108.293 108.800 0.002 0.000 2.547 33 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.221 33 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.221 33 G C 1.801 176.662 174.900 -0.064 0.000 1.140 33 G CA 1.262 46.357 45.100 -0.009 0.000 0.760 33 G HN 0.533 nan 8.290 nan 0.000 0.583 34 A N 0.372 123.080 122.820 -0.187 0.000 1.855 34 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 34 A C 2.779 179.920 177.584 -0.739 0.000 1.191 34 A CA 2.865 54.564 52.037 -0.564 0.000 0.613 34 A CB -0.996 17.498 19.000 -0.842 0.000 0.829 34 A HN 0.981 nan 8.150 nan 0.000 0.442 35 V N -1.455 118.089 119.914 -0.617 0.000 2.332 35 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 35 V C 1.955 177.780 176.094 -0.448 0.000 1.055 35 V CA 2.509 64.448 62.300 -0.602 0.000 1.038 35 V CB -1.373 30.116 31.823 -0.557 0.000 0.651 35 V HN 0.619 nan 8.190 nan 0.000 0.450 36 E N 1.445 121.463 120.200 -0.303 0.000 2.049 36 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 36 E C 2.428 178.938 176.600 -0.150 0.000 1.007 36 E CA 1.751 58.046 56.400 -0.176 0.000 0.809 36 E CB -0.570 29.081 29.700 -0.082 0.000 0.749 36 E HN 0.721 nan 8.360 nan 0.000 0.450 37 A N 0.916 123.666 122.820 -0.117 0.000 1.933 37 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 37 A C 2.197 179.688 177.584 -0.154 0.000 1.175 37 A CA 1.215 53.235 52.037 -0.029 0.000 0.628 37 A CB -0.637 18.482 19.000 0.199 0.000 0.814 37 A HN 0.158 nan 8.150 nan 0.000 0.444 38 I N 0.280 120.561 120.570 -0.481 0.000 2.127 38 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 38 I C 2.770 178.645 176.117 -0.403 0.000 1.075 38 I CA 1.651 62.540 61.300 -0.684 0.000 1.334 38 I CB -0.387 36.768 38.000 -1.409 0.000 1.040 38 I HN 0.305 nan 8.210 nan 0.000 0.405 39 S N 0.710 116.193 115.700 -0.363 0.000 2.365 39 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 39 S C 1.593 176.085 174.600 -0.180 0.000 1.039 39 S CA 1.809 59.858 58.200 -0.253 0.000 1.033 39 S CB -0.602 62.468 63.200 -0.217 0.000 0.887 39 S HN 0.446 nan 8.310 nan 0.000 0.447 40 D N 1.146 121.450 120.400 -0.160 0.000 2.104 40 D HA -0.064 4.575 4.640 -0.001 0.000 0.194 40 D C 2.173 178.340 176.300 -0.222 0.000 0.994 40 D CA 1.083 54.987 54.000 -0.160 0.000 0.830 40 D CB -0.330 40.402 40.800 -0.113 0.000 0.959 40 D HN 0.318 nan 8.370 nan 0.000 0.452 41 R N 0.052 120.463 120.500 -0.148 0.000 2.081 41 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 41 R C 2.554 178.852 176.300 -0.003 0.000 1.131 41 R CA 0.613 56.665 56.100 -0.080 0.000 0.960 41 R CB -0.269 30.152 30.300 0.201 0.000 0.856 41 R HN 0.213 nan 8.270 nan 0.000 0.436 42 I N -0.195 120.385 120.570 0.017 0.000 2.099 42 I HA -0.442 3.727 4.170 -0.001 0.000 0.239 42 I C 2.732 178.849 176.117 -0.001 0.000 1.066 42 I CA 1.296 62.630 61.300 0.056 0.000 1.324 42 I CB -0.432 37.541 38.000 -0.045 0.000 1.037 42 I HN 0.378 nan 8.210 nan 0.000 0.401 43 c N 1.457 120.007 118.600 -0.083 0.000 2.388 43 c HA -0.206 4.363 4.570 -0.001 0.000 0.277 43 c C 2.774 176.776 174.090 -0.146 0.000 1.210 43 c CA 1.154 57.431 56.329 -0.088 0.000 1.743 43 c CB -0.969 41.480 42.510 -0.102 0.000 2.047 43 c HN 0.410 nan 8.230 nan 0.000 0.458 44 I N -0.340 120.017 120.570 -0.354 0.000 2.194 44 I HA -0.230 3.939 4.170 -0.001 0.000 0.246 44 I C 1.716 177.633 176.117 -0.333 0.000 1.093 44 I CA 2.001 62.953 61.300 -0.580 0.000 1.355 44 I CB -0.653 36.651 38.000 -1.160 0.000 1.046 44 I HN 0.530 nan 8.210 nan 0.000 0.413 45 H N -0.691 118.358 119.070 -0.034 0.000 2.538 45 H HA 0.061 4.616 4.556 -0.002 0.000 0.286 45 H C 1.227 176.608 175.328 0.088 0.000 1.035 45 H CA 0.661 56.741 56.048 0.053 0.000 1.169 45 H CB 0.113 29.931 29.762 0.092 0.000 1.417 45 H HN 0.333 nan 8.280 nan 0.000 0.567 46 T N -3.406 111.241 114.554 0.155 0.000 3.145 46 T HA 0.046 4.395 4.350 -0.001 0.000 0.281 46 T C 0.489 175.331 174.700 0.235 0.000 1.003 46 T CA -0.440 61.772 62.100 0.186 0.000 0.901 46 T CB -0.442 68.534 68.868 0.179 0.000 1.112 46 T HN 0.293 nan 8.240 nan 0.000 0.535 47 N N 1.829 120.624 118.700 0.158 0.000 2.714 47 N HA -0.262 4.477 4.740 -0.001 0.000 0.252 47 N C 0.790 176.319 175.510 0.032 0.000 1.014 47 N CA 1.007 54.128 53.050 0.119 0.000 0.735 47 N CB -1.471 37.101 38.487 0.140 0.000 0.924 47 N HN 1.180 nan 8.380 nan 0.000 0.540 48 A N -1.761 121.077 122.820 0.030 0.000 2.899 48 A HA -0.301 4.018 4.320 -0.001 0.000 0.257 48 A C 1.300 178.880 177.584 -0.007 0.000 1.335 48 A CA 1.448 53.486 52.037 0.002 0.000 0.924 48 A CB -2.178 16.819 19.000 -0.005 0.000 1.105 48 A HN 0.790 nan 8.150 nan 0.000 0.765 49 H N -1.389 117.706 119.070 0.042 0.000 2.512 49 H HA 0.242 4.797 4.556 -0.001 0.000 0.279 49 H C 0.353 175.708 175.328 0.044 0.000 0.999 49 H CA 1.752 57.827 56.048 0.045 0.000 1.283 49 H CB 0.448 30.241 29.762 0.051 0.000 1.421 49 H HN 0.452 nan 8.280 nan 0.000 0.554 50 V N 0.631 120.642 119.914 0.161 0.000 2.577 50 V HA 0.294 4.413 4.120 -0.001 0.000 0.303 50 V C -0.322 175.801 176.094 0.049 0.000 1.042 50 V CA -0.766 61.598 62.300 0.106 0.000 0.872 50 V CB 2.151 34.043 31.823 0.115 0.000 0.998 50 V HN 0.091 nan 8.190 nan 0.000 0.423 51 S N 3.662 119.379 115.700 0.029 0.000 2.614 51 S HA 0.854 5.323 4.470 -0.001 0.000 0.288 51 S C -1.358 173.228 174.600 -0.023 0.000 1.137 51 S CA -0.431 57.764 58.200 -0.009 0.000 0.992 51 S CB 1.650 64.852 63.200 0.003 0.000 1.026 51 S HN 1.322 nan 8.310 nan 0.000 0.486 52 V N 4.024 123.891 119.914 -0.078 0.000 2.969 52 V HA 0.583 4.702 4.120 -0.001 0.000 0.304 52 V C -1.412 174.607 176.094 -0.125 0.000 1.192 52 V CA -0.580 61.666 62.300 -0.090 0.000 0.962 52 V CB 2.143 33.890 31.823 -0.127 0.000 1.045 52 V HN 0.950 nan 8.190 nan 0.000 0.428 53 E N 3.895 124.041 120.200 -0.090 0.000 2.130 53 E HA 0.437 4.786 4.350 -0.001 0.000 0.284 53 E C -0.794 175.717 176.600 -0.149 0.000 1.018 53 E CA -0.368 55.965 56.400 -0.112 0.000 0.817 53 E CB 1.862 31.522 29.700 -0.067 0.000 1.078 53 E HN 0.639 nan 8.360 nan 0.000 0.396 54 V N 2.966 122.753 119.914 -0.212 0.000 2.546 54 V HA 0.045 4.164 4.120 -0.001 0.000 0.284 54 V C 0.560 176.504 176.094 -0.248 0.000 1.050 54 V CA -0.384 61.773 62.300 -0.237 0.000 0.981 54 V CB 1.468 33.088 31.823 -0.338 0.000 0.990 54 V HN 0.576 nan 8.190 nan 0.000 0.474 55 S N 3.763 119.342 115.700 -0.201 0.000 2.528 55 S HA 0.435 4.904 4.470 -0.001 0.000 0.277 55 S C 1.142 175.561 174.600 -0.302 0.000 1.297 55 S CA 0.003 58.078 58.200 -0.208 0.000 1.052 55 S CB 1.346 64.472 63.200 -0.124 0.000 0.917 55 S HN 0.967 nan 8.310 nan 0.000 0.492 56 A N 4.068 126.619 122.820 -0.449 0.000 1.970 56 A HA 0.097 4.416 4.320 -0.001 0.000 0.216 56 A C 1.892 179.246 177.584 -0.383 0.000 1.170 56 A CA 1.285 52.926 52.037 -0.660 0.000 0.645 56 A CB -0.874 17.256 19.000 -1.449 0.000 0.816 56 A HN 0.903 nan 8.150 nan 0.000 0.447 57 E N 0.715 120.836 120.200 -0.132 0.000 2.147 57 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 57 E C 1.498 178.065 176.600 -0.054 0.000 1.005 57 E CA 1.806 58.204 56.400 -0.004 0.000 0.810 57 E CB -0.292 29.434 29.700 0.044 0.000 0.736 57 E HN 0.591 nan 8.360 nan 0.000 0.460 58 D N -1.008 119.357 120.400 -0.059 0.000 2.088 58 D HA -0.163 4.476 4.640 -0.001 0.000 0.191 58 D C 1.763 178.023 176.300 -0.067 0.000 0.992 58 D CA 1.227 55.231 54.000 0.007 0.000 0.831 58 D CB -0.298 40.524 40.800 0.037 0.000 0.973 58 D HN 0.229 nan 8.370 nan 0.000 0.447 59 L N 0.156 121.273 121.223 -0.178 0.000 2.131 59 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 59 L C 1.963 178.648 176.870 -0.308 0.000 1.092 59 L CA 1.231 55.877 54.840 -0.324 0.000 0.759 59 L CB -0.678 41.174 42.059 -0.345 0.000 0.903 59 L HN 0.189 nan 8.230 nan 0.000 0.435 60 L N -1.070 119.987 121.223 -0.276 0.000 2.109 60 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 60 L C 2.380 179.230 176.870 -0.034 0.000 1.086 60 L CA 2.340 57.072 54.840 -0.179 0.000 0.760 60 L CB -0.881 41.096 42.059 -0.137 0.000 0.910 60 L HN 0.578 nan 8.230 nan 0.000 0.437 61 T N -5.815 108.706 114.554 -0.055 0.000 3.000 61 T HA -0.011 4.338 4.350 -0.001 0.000 0.248 61 T C 1.481 176.169 174.700 -0.019 0.000 1.034 61 T CA 0.680 62.768 62.100 -0.019 0.000 1.060 61 T CB -0.840 68.018 68.868 -0.017 0.000 0.983 61 T HN 0.297 nan 8.240 nan 0.000 0.482 62 c N 0.837 119.410 118.600 -0.045 0.000 2.884 62 c HA 0.501 5.070 4.570 -0.001 0.000 0.287 62 c C 2.383 176.420 174.090 -0.088 0.000 1.310 62 c CA -0.820 55.517 56.329 0.013 0.000 1.725 62 c CB -1.894 40.718 42.510 0.170 0.000 2.060 62 c HN 0.770 nan 8.230 nan 0.000 0.618 63 c N 0.572 118.995 118.600 -0.294 0.000 2.673 63 c HA 0.412 4.981 4.570 -0.001 0.000 0.264 63 c C 1.989 176.050 174.090 -0.049 0.000 1.304 63 c CA 0.980 57.090 56.329 -0.367 0.000 1.727 63 c CB -1.694 40.471 42.510 -0.576 0.000 1.932 63 c HN 0.777 nan 8.230 nan 0.000 0.563 64 G N 1.254 110.046 108.800 -0.014 0.000 2.614 64 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.303 64 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.303 64 G C 1.070 175.967 174.900 -0.004 0.000 1.270 64 G CA 1.106 46.214 45.100 0.013 0.000 0.988 64 G HN 1.147 nan 8.290 nan 0.000 0.551 65 S N -0.443 115.263 115.700 0.010 0.000 2.501 65 S HA 0.157 4.626 4.470 -0.001 0.000 0.220 65 S C 2.177 176.788 174.600 0.017 0.000 0.997 65 S CA 1.443 59.641 58.200 -0.003 0.000 0.919 65 S CB 0.124 63.330 63.200 0.010 0.000 0.778 65 S HN 0.769 nan 8.310 nan 0.000 0.523 66 M N 1.290 120.918 119.600 0.047 0.000 2.213 66 M HA -0.035 4.444 4.480 -0.001 0.000 0.263 66 M C 1.189 177.540 176.300 0.085 0.000 1.062 66 M CA 1.300 56.649 55.300 0.082 0.000 1.105 66 M CB -1.168 31.508 32.600 0.126 0.000 1.385 66 M HN 0.466 nan 8.290 nan 0.000 0.417 67 c N 0.597 119.202 118.600 0.008 0.000 2.673 67 c HA 0.453 5.022 4.570 -0.001 0.000 0.264 67 c C 1.611 175.466 174.090 -0.392 0.000 1.304 67 c CA 0.356 56.612 56.329 -0.121 0.000 1.727 67 c CB -0.811 41.586 42.510 -0.189 0.000 1.932 67 c HN 0.853 nan 8.230 nan 0.000 0.563 68 G N 0.567 109.197 108.800 -0.283 0.000 2.178 68 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.147 68 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.147 68 G C -0.646 174.108 174.900 -0.243 0.000 1.245 68 G CA 0.407 45.271 45.100 -0.393 0.000 1.275 68 G HN 0.070 nan 8.290 nan 0.000 0.491 69 D N 0.729 120.979 120.400 -0.250 0.000 2.535 69 D HA 0.481 5.120 4.640 -0.001 0.000 0.229 69 D C 1.516 177.820 176.300 0.006 0.000 1.238 69 D CA 1.697 55.638 54.000 -0.099 0.000 0.824 69 D CB 0.138 40.877 40.800 -0.101 0.000 1.045 69 D HN 1.606 nan 8.370 nan 0.000 0.500 70 G N 0.593 109.454 108.800 0.103 0.000 2.602 70 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.310 70 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.310 70 G C 1.548 176.641 174.900 0.322 0.000 1.183 70 G CA 0.552 45.812 45.100 0.268 0.000 0.979 70 G HN 0.386 nan 8.290 nan 0.000 0.545 71 c N 1.649 120.357 118.600 0.180 0.000 2.472 71 c HA 0.121 4.690 4.570 -0.001 0.000 0.278 71 c C 2.107 176.262 174.090 0.108 0.000 1.447 71 c CA 1.098 57.516 56.329 0.148 0.000 1.773 71 c CB -1.667 40.891 42.510 0.080 0.000 1.793 71 c HN 0.618 nan 8.230 nan 0.000 0.544 72 N N 1.042 119.786 118.700 0.073 0.000 2.370 72 N HA 0.400 5.139 4.740 -0.001 0.000 0.198 72 N C 0.605 176.110 175.510 -0.007 0.000 1.156 72 N CA 0.900 53.963 53.050 0.022 0.000 0.839 72 N CB 0.010 38.489 38.487 -0.013 0.000 0.989 72 N HN 0.565 nan 8.380 nan 0.000 0.468 73 G N -2.029 106.800 108.800 0.049 0.000 2.515 73 G HA2 0.400 4.359 3.960 -0.001 0.000 0.686 73 G HA3 0.400 4.359 3.960 -0.001 0.000 0.686 73 G C -0.524 174.072 174.900 -0.507 0.000 1.274 73 G CA -0.656 44.398 45.100 -0.077 0.000 0.874 73 G HN 0.552 nan 8.290 nan 0.000 0.631 74 G N -1.383 106.817 108.800 -0.999 0.000 2.548 74 G HA2 0.697 4.656 3.960 -0.001 0.000 0.301 74 G HA3 0.697 4.656 3.960 -0.001 0.000 0.301 74 G C -1.939 172.290 174.900 -1.118 0.000 1.349 74 G CA -0.664 43.435 45.100 -1.667 0.000 0.792 74 G HN 1.057 nan 8.290 nan 0.000 0.481 75 Y N 0.766 120.728 120.300 -0.562 0.000 2.369 75 Y HA 0.403 4.952 4.550 -0.002 0.000 0.337 75 Y C -1.477 174.463 175.900 0.067 0.000 0.961 75 Y CA -2.223 55.783 58.100 -0.156 0.000 1.186 75 Y CB 2.019 40.418 38.460 -0.102 0.000 1.139 75 Y HN 0.262 nan 8.280 nan 0.000 0.494 76 P HA -0.318 nan 4.420 nan 0.000 0.218 76 P C 1.268 178.849 177.300 0.468 0.000 1.154 76 P CA 2.635 65.987 63.100 0.420 0.000 0.872 76 P CB 0.348 32.253 31.700 0.340 0.000 0.790 77 A N -0.583 122.430 122.820 0.322 0.000 1.968 77 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 77 A C 2.164 179.930 177.584 0.302 0.000 1.169 77 A CA 1.263 53.456 52.037 0.260 0.000 0.638 77 A CB -0.840 18.223 19.000 0.105 0.000 0.812 77 A HN 0.068 nan 8.150 nan 0.000 0.446 78 E N 0.288 120.650 120.200 0.271 0.000 2.077 78 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 78 E C 2.364 179.177 176.600 0.354 0.000 0.989 78 E CA 1.130 57.687 56.400 0.262 0.000 0.800 78 E CB -0.756 29.073 29.700 0.214 0.000 0.746 78 E HN 0.541 nan 8.360 nan 0.000 0.452 79 A N 1.052 124.110 122.820 0.398 0.000 1.881 79 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 79 A C 2.059 179.872 177.584 0.381 0.000 1.215 79 A CA 2.102 54.373 52.037 0.390 0.000 0.648 79 A CB -1.387 17.825 19.000 0.353 0.000 0.832 79 A HN 0.339 nan 8.150 nan 0.000 0.455 80 W N 0.795 122.252 121.300 0.262 0.000 2.402 80 W HA -0.067 4.593 4.660 -0.001 0.000 0.286 80 W C 2.264 178.990 176.519 0.345 0.000 1.221 80 W CA 1.124 58.662 57.345 0.320 0.000 1.257 80 W CB -0.520 29.079 29.460 0.233 0.000 1.120 80 W HN 0.680 nan 8.180 nan 0.000 0.551 81 N N -0.692 118.281 118.700 0.455 0.000 2.446 81 N HA -0.120 4.620 4.740 -0.001 0.000 0.179 81 N C 1.683 177.364 175.510 0.284 0.000 1.054 81 N CA 0.608 53.840 53.050 0.303 0.000 0.905 81 N CB -1.006 37.601 38.487 0.200 0.000 0.973 81 N HN 0.178 nan 8.380 nan 0.000 0.448 82 F N 1.832 121.915 119.950 0.223 0.000 2.134 82 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 82 F C 2.264 178.185 175.800 0.201 0.000 1.097 82 F CA 1.027 59.137 58.000 0.183 0.000 1.264 82 F CB -0.237 38.868 39.000 0.175 0.000 1.001 82 F HN 0.023 nan 8.300 nan 0.000 0.479 83 W N 1.823 123.247 121.300 0.206 0.000 2.290 83 W HA -0.352 4.307 4.660 -0.002 0.000 0.323 83 W C 2.852 179.345 176.519 -0.045 0.000 1.260 83 W CA 3.490 60.843 57.345 0.014 0.000 1.266 83 W CB -1.244 28.217 29.460 0.003 0.000 1.149 83 W HN 0.233 nan 8.180 nan 0.000 0.482 84 T N -0.916 113.629 114.554 -0.016 0.000 2.942 84 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 84 T C 1.984 176.631 174.700 -0.087 0.000 1.062 84 T CA 1.592 63.547 62.100 -0.242 0.000 1.139 84 T CB -0.364 68.430 68.868 -0.122 0.000 0.883 84 T HN 0.446 nan 8.240 nan 0.000 0.468 85 R N 0.830 121.294 120.500 -0.060 0.000 2.142 85 R HA 0.256 4.596 4.340 -0.001 0.000 0.204 85 R C 0.792 177.056 176.300 -0.060 0.000 1.059 85 R CA -0.081 55.991 56.100 -0.047 0.000 1.055 85 R CB 0.088 30.368 30.300 -0.033 0.000 0.976 85 R HN 0.208 nan 8.270 nan 0.000 0.483 86 K N 0.839 121.061 120.400 -0.297 0.000 2.760 86 K HA 0.452 4.771 4.320 -0.001 0.000 0.285 86 K C 0.530 176.891 176.600 -0.399 0.000 1.016 86 K CA -0.099 55.988 56.287 -0.335 0.000 1.087 86 K CB 0.241 32.228 32.500 -0.855 0.000 1.427 86 K HN 0.192 nan 8.250 nan 0.000 0.524 87 G N -0.343 108.077 108.800 -0.633 0.000 3.075 87 G HA2 0.678 4.637 3.960 -0.001 0.000 0.253 87 G HA3 0.678 4.637 3.960 -0.001 0.000 0.253 87 G C -1.246 173.497 174.900 -0.262 0.000 1.353 87 G CA -0.764 43.791 45.100 -0.908 0.000 1.051 87 G HN 0.240 nan 8.290 nan 0.000 0.553 88 L N 0.569 121.729 121.223 -0.105 0.000 2.438 88 L HA 0.441 4.780 4.340 -0.001 0.000 0.270 88 L C 0.382 177.232 176.870 -0.035 0.000 0.972 88 L CA -1.154 53.686 54.840 -0.000 0.000 0.831 88 L CB 2.148 44.212 42.059 0.008 0.000 1.273 88 L HN 0.550 nan 8.230 nan 0.000 0.405 89 V N 0.392 120.261 119.914 -0.076 0.000 3.185 89 V HA 0.416 4.535 4.120 -0.001 0.000 0.305 89 V C 0.735 176.814 176.094 -0.025 0.000 1.090 89 V CA -0.437 61.822 62.300 -0.068 0.000 1.107 89 V CB 1.461 33.207 31.823 -0.128 0.000 1.061 89 V HN 0.919 nan 8.190 nan 0.000 0.480 90 S N 1.842 117.541 115.700 -0.002 0.000 2.560 90 S HA 0.605 5.074 4.470 -0.001 0.000 0.284 90 S C 0.190 174.683 174.600 -0.179 0.000 1.327 90 S CA 0.155 58.311 58.200 -0.074 0.000 1.055 90 S CB 0.124 63.303 63.200 -0.034 0.000 0.868 90 S HN 2.385 nan 8.310 nan 0.000 0.506 91 G N 0.867 109.572 108.800 -0.159 0.000 2.596 91 G HA2 0.610 4.569 3.960 -0.001 0.000 0.296 91 G HA3 0.610 4.569 3.960 -0.001 0.000 0.296 91 G C -0.412 174.427 174.900 -0.101 0.000 1.513 91 G CA -0.339 44.673 45.100 -0.146 0.000 0.851 91 G HN 1.115 nan 8.290 nan 0.000 0.548 92 G N -0.690 108.081 108.800 -0.049 0.000 3.257 92 G HA2 0.691 4.650 3.960 -0.001 0.000 0.205 92 G HA3 0.691 4.650 3.960 -0.001 0.000 0.205 92 G C -0.095 174.853 174.900 0.080 0.000 1.234 92 G CA -0.999 44.101 45.100 0.000 0.000 0.918 92 G HN 0.706 nan 8.290 nan 0.000 0.602 93 L N -0.153 121.136 121.223 0.111 0.000 2.475 93 L HA 0.248 4.587 4.340 -0.001 0.000 0.253 93 L C 0.147 177.159 176.870 0.236 0.000 1.198 93 L CA -0.749 54.208 54.840 0.195 0.000 0.814 93 L CB 0.696 42.850 42.059 0.157 0.000 1.134 93 L HN 0.562 nan 8.230 nan 0.000 0.478 94 Y N 2.223 122.649 120.300 0.210 0.000 2.745 94 Y HA -0.133 4.416 4.550 -0.001 0.000 0.335 94 Y C 0.778 176.751 175.900 0.121 0.000 1.212 94 Y CA 0.485 58.677 58.100 0.154 0.000 1.535 94 Y CB -0.118 38.423 38.460 0.135 0.000 1.220 94 Y HN 0.602 nan 8.280 nan 0.000 0.531 95 E N 1.682 121.681 120.200 -0.334 0.000 3.413 95 E HA -0.264 4.086 4.350 -0.001 0.000 0.300 95 E C 1.131 177.764 176.600 0.054 0.000 0.891 95 E CA 0.963 57.221 56.400 -0.237 0.000 1.050 95 E CB -1.536 27.881 29.700 -0.471 0.000 1.534 95 E HN 0.816 nan 8.360 nan 0.000 0.436 96 S N -0.828 114.931 115.700 0.098 0.000 2.414 96 S HA -0.093 4.376 4.470 -0.001 0.000 0.227 96 S C 0.758 175.470 174.600 0.187 0.000 1.022 96 S CA 1.057 59.316 58.200 0.098 0.000 0.958 96 S CB -0.384 62.867 63.200 0.084 0.000 0.797 96 S HN 0.512 nan 8.310 nan 0.000 0.493 97 H N -0.164 118.876 119.070 -0.049 0.000 2.826 97 H HA -0.093 4.462 4.556 -0.002 0.000 0.306 97 H C -1.087 174.241 175.328 0.001 0.000 1.235 97 H CA 0.118 56.148 56.048 -0.029 0.000 1.150 97 H CB -2.194 27.555 29.762 -0.023 0.000 1.409 97 H HN 0.286 nan 8.280 nan 0.000 0.420 98 V N 0.171 120.130 119.914 0.076 0.000 2.459 98 V HA 0.608 4.727 4.120 -0.001 0.000 0.295 98 V C 1.185 177.225 176.094 -0.090 0.000 1.029 98 V CA 0.319 62.642 62.300 0.038 0.000 0.874 98 V CB 1.622 33.469 31.823 0.041 0.000 0.985 98 V HN 0.839 nan 8.190 nan 0.000 0.438 99 G N 2.949 111.655 108.800 -0.157 0.000 2.645 99 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 99 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 99 G C 0.965 175.143 174.900 -1.204 0.000 1.322 99 G CA 0.276 44.958 45.100 -0.698 0.000 0.898 99 G HN 1.140 nan 8.290 nan 0.000 0.573 100 c N 0.031 117.890 118.600 -1.234 0.000 2.543 100 c HA 0.401 4.971 4.570 -0.001 0.000 0.281 100 c C 1.490 175.414 174.090 -0.276 0.000 1.276 100 c CA 1.531 57.404 56.329 -0.759 0.000 1.700 100 c CB -0.905 41.399 42.510 -0.344 0.000 2.093 100 c HN 0.607 nan 8.230 nan 0.000 0.488 101 R N 0.921 121.312 120.500 -0.182 0.000 2.320 101 R HA 0.387 4.727 4.340 -0.001 0.000 0.319 101 R C -2.785 173.460 176.300 -0.091 0.000 0.969 101 R CA -1.529 54.517 56.100 -0.090 0.000 0.857 101 R CB 1.323 31.616 30.300 -0.011 0.000 1.160 101 R HN 0.314 nan 8.270 nan 0.000 0.491 102 P HA -0.114 nan 4.420 nan 0.000 0.269 102 P C -0.862 176.489 177.300 0.084 0.000 1.215 102 P CA -0.167 62.927 63.100 -0.011 0.000 0.780 102 P CB 0.372 32.040 31.700 -0.054 0.000 0.898 103 Y N 2.120 122.421 120.300 0.001 0.000 2.717 103 Y HA 0.004 4.553 4.550 -0.001 0.000 0.330 103 Y C 1.661 177.650 175.900 0.149 0.000 1.217 103 Y CA 0.462 58.601 58.100 0.065 0.000 1.506 103 Y CB 0.346 38.900 38.460 0.157 0.000 1.268 103 Y HN 0.353 nan 8.280 nan 0.000 0.561 104 S N 5.298 120.874 115.700 -0.206 0.000 2.517 104 S HA 0.195 4.664 4.470 -0.001 0.000 0.214 104 S C 0.216 174.723 174.600 -0.155 0.000 0.991 104 S CA -0.252 57.890 58.200 -0.097 0.000 0.906 104 S CB -0.297 62.850 63.200 -0.088 0.000 0.789 104 S HN 0.427 nan 8.310 nan 0.000 0.513 105 I N 2.057 122.222 120.570 -0.677 0.000 2.385 105 I HA 0.564 4.733 4.170 -0.001 0.000 0.294 105 I C -2.840 172.936 176.117 -0.568 0.000 0.988 105 I CA -2.825 58.130 61.300 -0.575 0.000 1.265 105 I CB 0.406 38.123 38.000 -0.471 0.000 1.388 105 I HN -0.028 nan 8.210 nan 0.000 0.480 106 P HA 0.478 nan 4.420 nan 0.000 0.283 106 P C -2.660 174.426 177.300 -0.356 0.000 1.271 106 P CA -1.649 60.883 63.100 -0.947 0.000 0.841 106 P CB 0.603 31.549 31.700 -1.256 0.000 1.122 107 P HA 0.120 nan 4.420 nan 0.000 0.296 107 P C 0.113 177.331 177.300 -0.137 0.000 1.295 107 P CA -0.065 62.964 63.100 -0.119 0.000 0.754 107 P CB 0.345 32.018 31.700 -0.044 0.000 1.311 108 c N -2.399 116.148 118.600 -0.090 0.000 3.230 108 c HA 0.163 4.732 4.570 -0.001 0.000 0.300 108 c C 2.465 176.530 174.090 -0.042 0.000 1.292 108 c CA -0.150 56.131 56.329 -0.079 0.000 1.707 108 c CB -0.691 41.769 42.510 -0.084 0.000 2.181 108 c HN 0.529 nan 8.230 nan 0.000 0.655 109 E N 2.156 122.343 120.200 -0.022 0.000 2.007 109 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 109 E C 2.398 179.002 176.600 0.007 0.000 0.999 109 E CA 1.683 58.079 56.400 -0.007 0.000 0.811 109 E CB -0.491 29.211 29.700 0.003 0.000 0.762 109 E HN 0.580 nan 8.360 nan 0.000 0.450 110 A N 0.951 123.795 122.820 0.040 0.000 1.841 110 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 110 A C 0.969 178.593 177.584 0.066 0.000 1.199 110 A CA 1.486 53.562 52.037 0.065 0.000 0.621 110 A CB -0.567 18.505 19.000 0.119 0.000 0.835 110 A HN 0.288 nan 8.150 nan 0.000 0.445 111 H N -1.754 117.369 119.070 0.088 0.000 2.539 111 H HA 0.446 5.001 4.556 -0.002 0.000 0.332 111 H C 0.282 175.653 175.328 0.072 0.000 1.031 111 H CA -0.337 55.762 56.048 0.084 0.000 1.206 111 H CB 1.685 31.506 29.762 0.098 0.000 1.446 111 H HN 0.027 nan 8.280 nan 0.000 0.496 112 V N 2.604 122.545 119.914 0.046 0.000 3.602 112 V HA -0.011 4.108 4.120 -0.001 0.000 0.289 112 V C 1.259 177.428 176.094 0.124 0.000 1.265 112 V CA 0.386 62.745 62.300 0.098 0.000 1.202 112 V CB -0.710 31.113 31.823 0.000 0.000 1.012 112 V HN 0.653 nan 8.190 nan 0.000 0.431 113 N N 2.439 121.263 118.700 0.207 0.000 2.335 113 N HA 0.154 4.893 4.740 -0.001 0.000 0.197 113 N C 1.302 176.862 175.510 0.084 0.000 1.045 113 N CA 1.456 54.589 53.050 0.138 0.000 0.928 113 N CB -0.056 38.525 38.487 0.156 0.000 1.118 113 N HN 0.449 nan 8.380 nan 0.000 0.471 114 G N -0.348 108.498 108.800 0.077 0.000 3.428 114 G HA2 0.562 4.521 3.960 -0.001 0.000 0.344 114 G HA3 0.562 4.521 3.960 -0.001 0.000 0.344 114 G C 0.283 175.234 174.900 0.085 0.000 1.256 114 G CA 0.057 45.192 45.100 0.058 0.000 1.209 114 G HN 0.473 nan 8.290 nan 0.000 0.470 115 A N 2.181 125.061 122.820 0.099 0.000 2.248 115 A HA 0.224 4.543 4.320 -0.001 0.000 0.210 115 A C 1.753 179.387 177.584 0.083 0.000 1.174 115 A CA 0.479 52.589 52.037 0.122 0.000 0.750 115 A CB -0.232 18.822 19.000 0.090 0.000 0.780 115 A HN 0.715 nan 8.150 nan 0.000 0.478 116 R N -2.741 117.793 120.500 0.056 0.000 3.923 116 R HA -0.156 4.183 4.340 -0.001 0.000 0.435 116 R C -2.442 173.862 176.300 0.006 0.000 0.241 116 R CA 0.849 56.969 56.100 0.034 0.000 1.381 116 R CB -2.638 27.692 30.300 0.050 0.000 1.052 116 R HN 0.210 nan 8.270 nan 0.000 0.540 117 P HA 0.028 nan 4.420 nan 0.000 0.255 117 P C -1.984 175.287 177.300 -0.048 0.000 1.161 117 P CA -0.110 62.971 63.100 -0.031 0.000 0.768 117 P CB 0.099 31.774 31.700 -0.042 0.000 0.746 118 P HA 0.185 nan 4.420 nan 0.000 0.341 118 P C -0.522 176.730 177.300 -0.081 0.000 1.332 118 P CA -0.246 62.818 63.100 -0.060 0.000 0.769 118 P CB 0.487 32.161 31.700 -0.043 0.000 1.726 119 c N -2.540 116.012 118.600 -0.081 0.000 2.641 119 c HA 0.480 5.050 4.570 -0.001 0.000 0.294 119 c C 0.788 174.834 174.090 -0.072 0.000 1.496 119 c CA -0.439 55.837 56.329 -0.089 0.000 1.672 119 c CB -1.714 40.732 42.510 -0.107 0.000 2.763 119 c HN 0.317 nan 8.230 nan 0.000 0.545 120 T N 0.663 115.181 114.554 -0.060 0.000 3.092 120 T HA 0.426 4.775 4.350 -0.001 0.000 0.374 120 T C 1.581 176.250 174.700 -0.051 0.000 1.190 120 T CA 0.501 62.571 62.100 -0.050 0.000 1.021 120 T CB -0.050 68.794 68.868 -0.040 0.000 1.556 120 T HN 0.609 nan 8.240 nan 0.000 0.540 121 G N -0.045 108.729 108.800 -0.043 0.000 2.632 121 G HA2 0.002 3.961 3.960 -0.001 0.000 0.183 121 G HA3 0.002 3.961 3.960 -0.001 0.000 0.183 121 G C 0.208 175.084 174.900 -0.041 0.000 1.592 121 G CA 0.221 45.295 45.100 -0.042 0.000 0.880 121 G HN 0.550 nan 8.290 nan 0.000 0.399 122 E N 0.747 120.928 120.200 -0.033 0.000 2.947 122 E HA 0.405 4.754 4.350 -0.001 0.000 0.229 122 E C 0.891 177.478 176.600 -0.021 0.000 1.158 122 E CA -0.258 56.126 56.400 -0.026 0.000 1.441 122 E CB 0.094 29.779 29.700 -0.025 0.000 1.414 122 E HN 0.451 nan 8.360 nan 0.000 0.432 123 G N 0.239 109.025 108.800 -0.024 0.000 2.750 123 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.250 123 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.250 123 G C 0.237 175.128 174.900 -0.014 0.000 1.230 123 G CA -0.458 44.629 45.100 -0.021 0.000 0.883 123 G HN 0.213 nan 8.290 nan 0.000 0.573 124 D N -0.861 119.531 120.400 -0.014 0.000 2.361 124 D HA 0.248 4.888 4.640 -0.001 0.000 0.239 124 D C 1.077 177.375 176.300 -0.003 0.000 1.200 124 D CA 0.197 54.193 54.000 -0.007 0.000 0.915 124 D CB 0.454 41.249 40.800 -0.009 0.000 1.170 124 D HN 0.265 nan 8.370 nan 0.000 0.444 125 T N 2.239 116.799 114.554 0.009 0.000 2.856 125 T HA 0.267 4.616 4.350 -0.001 0.000 0.306 125 T C -2.061 172.636 174.700 -0.005 0.000 1.062 125 T CA -0.997 61.111 62.100 0.014 0.000 1.083 125 T CB 0.375 69.265 68.868 0.037 0.000 0.984 125 T HN 0.262 nan 8.240 nan 0.000 0.542 126 P HA 0.107 nan 4.420 nan 0.000 0.266 126 P C -0.294 176.994 177.300 -0.019 0.000 1.195 126 P CA -0.316 62.768 63.100 -0.027 0.000 0.768 126 P CB 0.261 31.934 31.700 -0.044 0.000 0.838 127 K N 1.447 121.833 120.400 -0.023 0.000 2.550 127 K HA 0.017 4.336 4.320 -0.001 0.000 0.280 127 K C 0.227 176.810 176.600 -0.029 0.000 0.987 127 K CA -0.323 55.950 56.287 -0.023 0.000 1.048 127 K CB -0.202 32.282 32.500 -0.027 0.000 0.879 127 K HN 0.404 nan 8.250 nan 0.000 0.491 128 c N 3.563 122.148 118.600 -0.024 0.000 2.663 128 c HA 0.050 4.619 4.570 -0.001 0.000 0.398 128 c C 1.831 175.880 174.090 -0.068 0.000 1.356 128 c CA 0.155 56.466 56.329 -0.031 0.000 1.629 128 c CB -0.977 41.529 42.510 -0.007 0.000 2.402 128 c HN 0.968 nan 8.230 nan 0.000 0.598 129 S N 3.176 118.812 115.700 -0.105 0.000 2.591 129 S HA 0.147 4.616 4.470 -0.001 0.000 0.235 129 S C 1.140 175.581 174.600 -0.266 0.000 1.074 129 S CA 0.621 58.737 58.200 -0.139 0.000 0.925 129 S CB -0.232 62.907 63.200 -0.100 0.000 0.818 129 S HN 0.911 nan 8.310 nan 0.000 0.535 130 K N 0.217 120.346 120.400 -0.451 0.000 3.341 130 K HA -0.161 4.159 4.320 -0.001 0.000 0.305 130 K C -0.797 175.270 176.600 -0.889 0.000 1.270 130 K CA 0.993 56.555 56.287 -1.207 0.000 0.897 130 K CB -2.200 29.762 32.500 -0.898 0.000 1.264 130 K HN 0.509 nan 8.250 nan 0.000 0.468 131 I N 0.470 120.828 120.570 -0.353 0.000 2.465 131 I HA 0.188 4.357 4.170 -0.001 0.000 0.291 131 I C 0.684 176.801 176.117 0.001 0.000 1.014 131 I CA -0.878 60.354 61.300 -0.113 0.000 1.093 131 I CB 1.824 39.773 38.000 -0.085 0.000 1.267 131 I HN -0.033 nan 8.210 nan 0.000 0.431 132 c N 4.044 122.707 118.600 0.105 0.000 2.605 132 c HA 0.174 4.743 4.570 -0.001 0.000 0.404 132 c C 0.577 174.707 174.090 0.066 0.000 1.284 132 c CA -0.531 55.876 56.329 0.131 0.000 2.199 132 c CB -0.206 42.464 42.510 0.266 0.000 2.647 132 c HN 0.832 nan 8.230 nan 0.000 0.604 133 E N 3.258 123.471 120.200 0.022 0.000 2.442 133 E HA 0.141 4.490 4.350 -0.001 0.000 0.262 133 E C -2.421 174.203 176.600 0.040 0.000 1.004 133 E CA -0.773 55.615 56.400 -0.019 0.000 0.928 133 E CB -0.204 29.433 29.700 -0.105 0.000 0.937 133 E HN 0.386 nan 8.360 nan 0.000 0.446 134 P HA -0.047 nan 4.420 nan 0.000 0.267 134 P C 1.022 178.357 177.300 0.058 0.000 1.195 134 P CA 1.114 64.231 63.100 0.029 0.000 0.773 134 P CB 0.473 32.178 31.700 0.009 0.000 0.837 135 G N 0.840 109.674 108.800 0.055 0.000 2.674 135 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.236 135 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.236 135 G C 0.220 175.165 174.900 0.075 0.000 1.178 135 G CA 0.447 45.583 45.100 0.059 0.000 0.721 135 G HN 0.637 nan 8.290 nan 0.000 0.515 136 Y N 2.513 122.820 120.300 0.011 0.000 2.810 136 Y HA 0.392 4.941 4.550 -0.001 0.000 0.332 136 Y C 1.642 177.553 175.900 0.018 0.000 1.243 136 Y CA 1.218 59.328 58.100 0.016 0.000 1.537 136 Y CB 0.973 39.442 38.460 0.014 0.000 1.265 136 Y HN 0.190 nan 8.280 nan 0.000 0.572 137 S N 5.184 120.433 115.700 -0.751 0.000 2.324 137 S HA 0.169 4.638 4.470 -0.001 0.000 0.210 137 S C -1.995 172.397 174.600 -0.348 0.000 1.027 137 S CA 0.182 58.126 58.200 -0.427 0.000 0.945 137 S CB -0.727 62.284 63.200 -0.315 0.000 0.908 137 S HN 0.712 nan 8.310 nan 0.000 0.496 138 P HA 0.173 nan 4.420 nan 0.000 0.271 138 P C -0.084 177.234 177.300 0.030 0.000 1.220 138 P CA 0.158 63.177 63.100 -0.135 0.000 0.768 138 P CB 0.442 32.089 31.700 -0.088 0.000 0.848 139 T N 1.019 115.604 114.554 0.051 0.000 2.616 139 T HA -0.110 4.239 4.350 -0.001 0.000 0.327 139 T C 1.108 175.903 174.700 0.157 0.000 1.049 139 T CA 0.070 62.242 62.100 0.119 0.000 1.022 139 T CB -0.030 68.890 68.868 0.086 0.000 1.009 139 T HN 0.367 nan 8.240 nan 0.000 0.535 140 Y N 1.703 122.045 120.300 0.068 0.000 2.014 140 Y HA -0.128 4.421 4.550 -0.002 0.000 0.270 140 Y C 2.520 178.447 175.900 0.044 0.000 1.145 140 Y CA 2.154 60.288 58.100 0.057 0.000 1.106 140 Y CB -0.319 38.165 38.460 0.041 0.000 0.968 140 Y HN 0.555 nan 8.280 nan 0.000 0.484 141 K N 0.477 120.840 120.400 -0.061 0.000 2.362 141 K HA -0.158 4.161 4.320 -0.001 0.000 0.200 141 K C 1.800 178.344 176.600 -0.093 0.000 1.046 141 K CA 1.446 57.658 56.287 -0.125 0.000 0.952 141 K CB -0.282 32.240 32.500 0.035 0.000 0.753 141 K HN 0.729 nan 8.250 nan 0.000 0.466 142 Q N -0.097 119.667 119.800 -0.060 0.000 2.408 142 Q HA -0.043 4.296 4.340 -0.001 0.000 0.205 142 Q C 0.736 176.683 176.000 -0.089 0.000 0.919 142 Q CA 0.842 56.614 55.803 -0.051 0.000 0.932 142 Q CB 0.095 28.818 28.738 -0.024 0.000 1.058 142 Q HN -0.016 nan 8.270 nan 0.000 0.517 143 D N 0.976 121.311 120.400 -0.108 0.000 2.349 143 D HA 0.021 4.660 4.640 -0.001 0.000 0.224 143 D C -0.226 175.918 176.300 -0.261 0.000 1.029 143 D CA 0.169 54.107 54.000 -0.104 0.000 0.879 143 D CB 0.286 41.115 40.800 0.050 0.000 0.906 143 D HN -0.024 nan 8.370 nan 0.000 0.528 144 K N 1.149 121.366 120.400 -0.304 0.000 2.379 144 K HA 0.088 4.407 4.320 -0.001 0.000 0.284 144 K C -0.219 176.109 176.600 -0.454 0.000 1.044 144 K CA -0.076 55.983 56.287 -0.380 0.000 0.974 144 K CB 0.571 32.824 32.500 -0.412 0.000 0.962 144 K HN 0.365 nan 8.250 nan 0.000 0.474 145 H N 3.149 122.097 119.070 -0.203 0.000 2.467 145 H HA 0.195 4.750 4.556 -0.001 0.000 0.326 145 H C -0.428 174.785 175.328 -0.192 0.000 1.094 145 H CA -0.402 55.615 56.048 -0.052 0.000 1.253 145 H CB 0.644 30.479 29.762 0.122 0.000 1.439 145 H HN 0.394 nan 8.280 nan 0.000 0.479 146 Y N 0.349 120.659 120.300 0.018 0.000 2.419 146 Y HA 0.396 4.945 4.550 -0.002 0.000 0.328 146 Y C 1.126 176.474 175.900 -0.921 0.000 1.162 146 Y CA -0.603 57.252 58.100 -0.409 0.000 1.174 146 Y CB 1.419 39.665 38.460 -0.357 0.000 1.228 146 Y HN 0.697 nan 8.280 nan 0.000 0.473 147 G N 0.040 107.796 108.800 -1.740 0.000 2.437 147 G HA2 0.205 4.164 3.960 -0.001 0.000 0.319 147 G HA3 0.205 4.164 3.960 -0.001 0.000 0.319 147 G C -0.278 174.163 174.900 -0.765 0.000 1.158 147 G CA -0.357 43.581 45.100 -1.937 0.000 0.899 147 G HN 0.806 nan 8.290 nan 0.000 0.502 148 Y N 0.675 120.721 120.300 -0.422 0.000 2.133 148 Y HA 0.003 4.552 4.550 -0.001 0.000 0.287 148 Y C 1.663 177.489 175.900 -0.123 0.000 1.134 148 Y CA 1.717 59.702 58.100 -0.191 0.000 1.133 148 Y CB 0.307 38.716 38.460 -0.085 0.000 0.987 148 Y HN 0.589 nan 8.280 nan 0.000 0.502 149 N N -2.413 116.374 118.700 0.144 0.000 3.439 149 N HA 0.334 5.073 4.740 -0.001 0.000 0.313 149 N C -1.814 173.737 175.510 0.070 0.000 1.598 149 N CA -0.326 52.783 53.050 0.099 0.000 0.830 149 N CB 1.936 40.495 38.487 0.121 0.000 1.849 149 N HN -0.094 nan 8.380 nan 0.000 0.598 150 S N -0.073 115.638 115.700 0.018 0.000 2.603 150 S HA 0.600 5.069 4.470 -0.001 0.000 0.274 150 S C -1.761 172.765 174.600 -0.125 0.000 1.168 150 S CA -0.815 57.308 58.200 -0.129 0.000 0.963 150 S CB 0.361 63.625 63.200 0.107 0.000 1.078 150 S HN 0.568 nan 8.310 nan 0.000 0.477 151 Y N -0.101 120.143 120.300 -0.093 0.000 2.602 151 Y HA 0.879 5.428 4.550 -0.002 0.000 0.342 151 Y C -0.169 175.644 175.900 -0.144 0.000 1.029 151 Y CA -1.448 56.598 58.100 -0.089 0.000 1.080 151 Y CB 0.633 39.049 38.460 -0.074 0.000 1.284 151 Y HN 0.585 nan 8.280 nan 0.000 0.485 152 S N 0.719 116.506 115.700 0.144 0.000 2.616 152 S HA 0.613 5.082 4.470 -0.001 0.000 0.277 152 S C -0.447 174.213 174.600 0.100 0.000 1.234 152 S CA -0.809 57.431 58.200 0.068 0.000 1.028 152 S CB 1.446 64.659 63.200 0.021 0.000 0.988 152 S HN 0.519 nan 8.310 nan 0.000 0.522 153 V N 2.537 122.479 119.914 0.047 0.000 2.743 153 V HA 0.413 4.532 4.120 -0.001 0.000 0.301 153 V C 0.763 176.850 176.094 -0.011 0.000 1.057 153 V CA -0.718 61.586 62.300 0.007 0.000 1.006 153 V CB 1.565 33.386 31.823 -0.003 0.000 1.024 153 V HN 1.045 nan 8.190 nan 0.000 0.473 154 S N 2.231 117.917 115.700 -0.023 0.000 2.624 154 S HA 0.131 4.600 4.470 -0.001 0.000 0.263 154 S C 0.119 174.715 174.600 -0.008 0.000 1.287 154 S CA -0.476 57.715 58.200 -0.015 0.000 0.990 154 S CB 0.038 63.226 63.200 -0.021 0.000 0.950 154 S HN 0.798 nan 8.310 nan 0.000 0.561 155 N N 0.611 119.313 118.700 0.003 0.000 2.421 155 N HA 0.286 5.025 4.740 -0.001 0.000 0.260 155 N C -0.996 174.527 175.510 0.021 0.000 1.173 155 N CA -0.125 52.936 53.050 0.018 0.000 0.960 155 N CB 0.091 38.594 38.487 0.027 0.000 1.273 155 N HN 0.571 nan 8.380 nan 0.000 0.497 156 S N 1.967 117.682 115.700 0.026 0.000 2.537 156 S HA 0.090 4.559 4.470 -0.001 0.000 0.270 156 S C 0.440 175.082 174.600 0.070 0.000 1.142 156 S CA -0.743 57.475 58.200 0.030 0.000 0.870 156 S CB 1.754 64.955 63.200 0.002 0.000 1.112 156 S HN 0.698 nan 8.310 nan 0.000 0.466 157 E N 2.490 122.747 120.200 0.096 0.000 2.021 157 E HA -0.004 4.346 4.350 -0.001 0.000 0.189 157 E C 1.279 177.908 176.600 0.049 0.000 0.980 157 E CA 0.972 57.468 56.400 0.160 0.000 0.803 157 E CB -0.126 29.608 29.700 0.057 0.000 0.766 157 E HN 0.658 nan 8.360 nan 0.000 0.449 158 K N 0.443 120.815 120.400 -0.048 0.000 2.218 158 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 158 K C 1.431 177.994 176.600 -0.062 0.000 1.046 158 K CA 1.973 58.205 56.287 -0.092 0.000 0.933 158 K CB -0.019 32.434 32.500 -0.078 0.000 0.728 158 K HN 0.191 nan 8.250 nan 0.000 0.454 159 D N -0.445 119.938 120.400 -0.028 0.000 2.289 159 D HA 0.013 4.652 4.640 -0.001 0.000 0.207 159 D C 1.405 177.696 176.300 -0.016 0.000 0.966 159 D CA 0.642 54.625 54.000 -0.028 0.000 0.868 159 D CB 0.244 41.025 40.800 -0.031 0.000 0.943 159 D HN 0.146 nan 8.370 nan 0.000 0.514 160 I N -0.079 120.492 120.570 0.002 0.000 2.494 160 I HA -0.118 4.052 4.170 -0.001 0.000 0.250 160 I C 1.973 178.120 176.117 0.050 0.000 1.112 160 I CA 0.595 61.891 61.300 -0.008 0.000 1.438 160 I CB -0.112 37.804 38.000 -0.141 0.000 1.111 160 I HN -0.041 nan 8.210 nan 0.000 0.431 161 M N 0.734 120.341 119.600 0.011 0.000 2.202 161 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 161 M C 2.486 178.780 176.300 -0.011 0.000 1.063 161 M CA 1.935 57.115 55.300 -0.199 0.000 1.097 161 M CB -0.620 31.489 32.600 -0.819 0.000 1.382 161 M HN 0.333 nan 8.290 nan 0.000 0.413 162 A N 0.395 123.211 122.820 -0.007 0.000 1.835 162 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 162 A C 2.008 179.674 177.584 0.137 0.000 1.199 162 A CA 2.022 54.097 52.037 0.064 0.000 0.615 162 A CB -0.808 18.204 19.000 0.019 0.000 0.838 162 A HN 0.407 nan 8.150 nan 0.000 0.444 163 E N 0.342 120.602 120.200 0.100 0.000 2.086 163 E HA -0.219 4.130 4.350 -0.001 0.000 0.200 163 E C 1.664 178.387 176.600 0.205 0.000 1.012 163 E CA 1.977 58.455 56.400 0.131 0.000 0.812 163 E CB -0.526 29.233 29.700 0.097 0.000 0.743 163 E HN 0.623 nan 8.360 nan 0.000 0.453 164 I N -0.589 120.124 120.570 0.240 0.000 2.226 164 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 164 I C 2.207 178.544 176.117 0.368 0.000 1.100 164 I CA 1.415 62.916 61.300 0.336 0.000 1.374 164 I CB -0.316 37.959 38.000 0.458 0.000 1.057 164 I HN 0.211 nan 8.210 nan 0.000 0.413 165 Y N 1.578 121.927 120.300 0.083 0.000 2.220 165 Y HA -0.173 4.376 4.550 -0.000 0.000 0.291 165 Y C 2.454 178.463 175.900 0.181 0.000 1.129 165 Y CA 1.541 59.569 58.100 -0.120 0.000 1.161 165 Y CB -0.056 38.252 38.460 -0.254 0.000 0.997 165 Y HN -0.079 nan 8.280 nan 0.000 0.522 166 K N -0.256 120.273 120.400 0.216 0.000 2.025 166 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 166 K C 1.013 177.769 176.600 0.260 0.000 1.049 166 K CA 1.583 57.976 56.287 0.178 0.000 0.933 166 K CB -0.038 32.570 32.500 0.181 0.000 0.714 166 K HN 0.319 nan 8.250 nan 0.000 0.438 167 N N -0.874 117.992 118.700 0.275 0.000 2.171 167 N HA 0.113 4.852 4.740 -0.001 0.000 0.212 167 N C 0.026 175.584 175.510 0.080 0.000 1.184 167 N CA 0.685 53.913 53.050 0.297 0.000 0.888 167 N CB 1.755 40.455 38.487 0.355 0.000 1.038 167 N HN 0.261 nan 8.380 nan 0.000 0.517 168 G N 1.565 110.402 108.800 0.062 0.000 2.661 168 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.685 168 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.685 168 G C -3.135 171.846 174.900 0.135 0.000 1.298 168 G CA -1.108 43.933 45.100 -0.099 0.000 0.855 168 G HN -0.071 nan 8.290 nan 0.000 0.560 169 P HA 0.417 nan 4.420 nan 0.000 0.269 169 P C 0.514 177.914 177.300 0.166 0.000 1.215 169 P CA 0.192 63.402 63.100 0.184 0.000 0.780 169 P CB 0.970 32.761 31.700 0.152 0.000 0.898 170 V N -1.248 118.750 119.914 0.140 0.000 3.103 170 V HA 0.578 4.697 4.120 -0.001 0.000 0.318 170 V C -0.100 176.076 176.094 0.137 0.000 1.114 170 V CA -1.004 61.361 62.300 0.109 0.000 1.020 170 V CB 1.588 33.418 31.823 0.013 0.000 1.085 170 V HN 0.461 nan 8.190 nan 0.000 0.446 171 E N -0.175 120.140 120.200 0.190 0.000 2.250 171 E HA 0.712 5.061 4.350 -0.001 0.000 0.269 171 E C -0.092 176.548 176.600 0.067 0.000 1.018 171 E CA 0.063 56.574 56.400 0.185 0.000 0.873 171 E CB 1.723 31.660 29.700 0.396 0.000 1.134 171 E HN 1.232 nan 8.360 nan 0.000 0.403 172 G N 0.401 109.232 108.800 0.052 0.000 2.554 172 G HA2 0.669 4.628 3.960 -0.001 0.000 0.306 172 G HA3 0.669 4.628 3.960 -0.001 0.000 0.306 172 G C -1.739 173.205 174.900 0.073 0.000 1.320 172 G CA -0.192 44.924 45.100 0.028 0.000 0.800 172 G HN 0.719 nan 8.290 nan 0.000 0.481 173 A N -1.239 121.649 122.820 0.113 0.000 2.609 173 A HA 0.977 5.296 4.320 -0.001 0.000 0.291 173 A C -1.444 176.333 177.584 0.322 0.000 1.096 173 A CA -0.401 51.748 52.037 0.187 0.000 0.684 173 A CB 1.532 20.601 19.000 0.116 0.000 1.282 173 A HN 2.255 nan 8.150 nan 0.000 0.412 174 F N -1.276 118.672 119.950 -0.005 0.000 2.693 174 F HA 0.735 5.261 4.527 -0.001 0.000 0.309 174 F C -0.413 175.375 175.800 -0.020 0.000 1.129 174 F CA -1.086 56.919 58.000 0.009 0.000 0.948 174 F CB 0.824 39.845 39.000 0.035 0.000 1.315 174 F HN 0.366 nan 8.300 nan 0.000 0.447 175 S N 1.696 117.314 115.700 -0.136 0.000 2.481 175 S HA 0.407 4.876 4.470 -0.001 0.000 0.282 175 S C -0.177 174.115 174.600 -0.513 0.000 1.243 175 S CA -0.566 57.434 58.200 -0.333 0.000 1.078 175 S CB 0.505 63.593 63.200 -0.187 0.000 0.916 175 S HN 0.553 nan 8.310 nan 0.000 0.495 176 V N 5.090 124.560 119.914 -0.740 0.000 2.498 176 V HA 0.312 4.431 4.120 -0.001 0.000 0.279 176 V C -0.550 175.315 176.094 -0.383 0.000 1.048 176 V CA -0.181 61.788 62.300 -0.552 0.000 0.967 176 V CB 0.036 31.560 31.823 -0.497 0.000 0.988 176 V HN 0.746 nan 8.190 nan 0.000 0.473 177 Y N 1.676 121.954 120.300 -0.038 0.000 2.630 177 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 177 Y C 1.657 177.659 175.900 0.170 0.000 1.051 177 Y CA -0.418 57.685 58.100 0.006 0.000 1.121 177 Y CB 1.818 40.171 38.460 -0.178 0.000 1.299 177 Y HN 0.617 nan 8.280 nan 0.000 0.498 178 S N 0.203 116.107 115.700 0.339 0.000 2.377 178 S HA -0.280 4.189 4.470 -0.001 0.000 0.224 178 S C 1.373 176.171 174.600 0.331 0.000 1.042 178 S CA 1.988 60.349 58.200 0.267 0.000 1.086 178 S CB -0.600 62.728 63.200 0.214 0.000 0.995 178 S HN 0.923 nan 8.310 nan 0.000 0.428 179 D N 0.969 121.615 120.400 0.410 0.000 2.393 179 D HA -0.159 4.480 4.640 -0.001 0.000 0.220 179 D C 1.353 177.954 176.300 0.502 0.000 0.974 179 D CA 0.530 54.785 54.000 0.425 0.000 0.931 179 D CB -0.604 40.465 40.800 0.447 0.000 0.889 179 D HN 0.431 nan 8.370 nan 0.000 0.512 180 F N 1.828 121.981 119.950 0.339 0.000 2.113 180 F HA -0.073 4.453 4.527 -0.002 0.000 0.297 180 F C 1.876 177.841 175.800 0.276 0.000 1.103 180 F CA 1.197 59.266 58.000 0.116 0.000 1.248 180 F CB -0.346 38.593 39.000 -0.101 0.000 0.999 180 F HN 0.003 nan 8.300 nan 0.000 0.475 181 L N -0.560 120.761 121.223 0.162 0.000 2.083 181 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 181 L C 2.223 179.202 176.870 0.182 0.000 1.083 181 L CA 1.505 56.459 54.840 0.191 0.000 0.752 181 L CB -1.800 40.346 42.059 0.144 0.000 0.899 181 L HN 0.122 nan 8.230 nan 0.000 0.433 182 L N -1.108 120.205 121.223 0.151 0.000 2.263 182 L HA -0.181 4.159 4.340 -0.001 0.000 0.216 182 L C 1.032 177.953 176.870 0.084 0.000 1.111 182 L CA 0.355 55.267 54.840 0.119 0.000 0.773 182 L CB -0.505 41.642 42.059 0.148 0.000 0.906 182 L HN 0.329 nan 8.230 nan 0.000 0.439 183 Y N 1.215 121.488 120.300 -0.046 0.000 2.804 183 Y HA -0.196 4.352 4.550 -0.003 0.000 0.338 183 Y C 1.123 176.858 175.900 -0.275 0.000 1.252 183 Y CA 0.508 58.538 58.100 -0.117 0.000 1.576 183 Y CB 0.404 38.687 38.460 -0.294 0.000 1.223 183 Y HN -0.102 nan 8.280 nan 0.000 0.536 184 K N 2.637 122.508 120.400 -0.881 0.000 2.387 184 K HA 0.248 4.567 4.320 -0.001 0.000 0.197 184 K C -0.618 175.360 176.600 -1.037 0.000 1.127 184 K CA 0.766 56.513 56.287 -0.900 0.000 0.950 184 K CB 0.731 32.965 32.500 -0.443 0.000 1.017 184 K HN 0.627 nan 8.250 nan 0.000 0.519 185 S N -1.683 113.386 115.700 -1.052 0.000 2.636 185 S HA 0.775 5.244 4.470 -0.001 0.000 0.268 185 S C -0.189 174.248 174.600 -0.272 0.000 1.159 185 S CA -0.735 57.111 58.200 -0.590 0.000 0.815 185 S CB 1.408 64.447 63.200 -0.269 0.000 1.130 185 S HN 0.406 nan 8.310 nan 0.000 0.471 186 G N -0.675 108.144 108.800 0.033 0.000 2.566 186 G HA2 0.086 4.045 3.960 -0.001 0.000 0.599 186 G HA3 0.086 4.045 3.960 -0.001 0.000 0.599 186 G C -1.094 173.945 174.900 0.232 0.000 1.292 186 G CA -0.535 44.636 45.100 0.118 0.000 0.922 186 G HN 1.591 nan 8.290 nan 0.000 0.514 187 V N 1.680 121.676 119.914 0.137 0.000 2.338 187 V HA 0.349 4.468 4.120 -0.001 0.000 0.255 187 V C 0.664 176.906 176.094 0.246 0.000 1.082 187 V CA -0.078 62.309 62.300 0.146 0.000 0.951 187 V CB -0.012 31.872 31.823 0.100 0.000 1.102 187 V HN 0.883 nan 8.190 nan 0.000 0.489 188 Y N 5.562 126.021 120.300 0.265 0.000 2.805 188 Y HA 0.167 4.717 4.550 0.001 0.000 0.337 188 Y C 0.441 176.439 175.900 0.163 0.000 1.252 188 Y CA 0.453 58.735 58.100 0.303 0.000 1.515 188 Y CB 0.346 39.005 38.460 0.331 0.000 1.305 188 Y HN 0.664 nan 8.280 nan 0.000 0.600 189 Q N 4.411 123.781 119.800 -0.716 0.000 2.391 189 Q HA 0.123 4.462 4.340 -0.001 0.000 0.279 189 Q C -1.530 174.059 176.000 -0.684 0.000 1.028 189 Q CA -0.937 54.427 55.803 -0.732 0.000 0.836 189 Q CB 1.746 30.241 28.738 -0.405 0.000 1.414 189 Q HN 0.812 nan 8.270 nan 0.000 0.397 190 H N 2.539 121.427 119.070 -0.303 0.000 2.864 190 H HA 0.171 4.727 4.556 -0.001 0.000 0.281 190 H C 0.628 175.921 175.328 -0.059 0.000 1.093 190 H CA -0.220 55.754 56.048 -0.123 0.000 1.453 190 H CB 0.976 30.713 29.762 -0.043 0.000 1.462 190 H HN 0.641 nan 8.280 nan 0.000 0.480 191 V N 2.394 122.209 119.914 -0.164 0.000 2.426 191 V HA 0.105 4.224 4.120 -0.001 0.000 0.242 191 V C 0.712 176.601 176.094 -0.342 0.000 1.036 191 V CA 1.408 63.573 62.300 -0.226 0.000 1.044 191 V CB 0.060 31.841 31.823 -0.070 0.000 0.688 191 V HN 0.808 nan 8.190 nan 0.000 0.462 192 T N -3.640 110.859 114.554 -0.091 0.000 2.618 192 T HA 0.731 5.080 4.350 -0.001 0.000 0.293 192 T C 0.287 175.212 174.700 0.375 0.000 1.093 192 T CA -0.174 61.959 62.100 0.055 0.000 1.061 192 T CB 0.952 69.864 68.868 0.074 0.000 1.498 192 T HN 1.976 nan 8.240 nan 0.000 0.494 193 G N 0.113 109.098 108.800 0.308 0.000 2.690 193 G HA2 0.100 4.059 3.960 -0.001 0.000 0.686 193 G HA3 0.100 4.059 3.960 -0.001 0.000 0.686 193 G C -0.885 174.255 174.900 0.400 0.000 1.277 193 G CA -0.605 44.695 45.100 0.333 0.000 0.799 193 G HN 0.941 nan 8.290 nan 0.000 0.613 194 E N -0.307 120.068 120.200 0.292 0.000 2.322 194 E HA 0.504 4.853 4.350 -0.001 0.000 0.257 194 E C 1.113 177.873 176.600 0.268 0.000 1.155 194 E CA -0.776 55.796 56.400 0.287 0.000 0.936 194 E CB 0.555 30.350 29.700 0.158 0.000 1.130 194 E HN 0.781 nan 8.360 nan 0.000 0.465 195 M N 1.468 121.102 119.600 0.056 0.000 2.290 195 M HA -0.069 4.410 4.480 -0.001 0.000 0.356 195 M C 0.127 176.271 176.300 -0.261 0.000 1.448 195 M CA 0.645 55.674 55.300 -0.452 0.000 0.993 195 M CB 0.402 32.803 32.600 -0.332 0.000 1.934 195 M HN 0.536 nan 8.290 nan 0.000 0.461 196 M N 3.592 122.997 119.600 -0.326 0.000 2.510 196 M HA 0.418 4.897 4.480 -0.001 0.000 0.256 196 M C 0.592 176.770 176.300 -0.204 0.000 1.132 196 M CA 0.797 55.981 55.300 -0.193 0.000 1.105 196 M CB -0.096 32.431 32.600 -0.121 0.000 1.375 196 M HN 0.945 nan 8.290 nan 0.000 0.477 197 G N -1.622 107.015 108.800 -0.271 0.000 2.392 197 G HA2 0.285 4.244 3.960 -0.001 0.000 0.677 197 G HA3 0.285 4.244 3.960 -0.001 0.000 0.677 197 G C -0.382 174.365 174.900 -0.255 0.000 1.334 197 G CA -0.857 44.117 45.100 -0.209 0.000 0.961 197 G HN 0.478 nan 8.290 nan 0.000 0.616 198 G N -1.212 107.482 108.800 -0.176 0.000 2.477 198 G HA2 0.723 4.682 3.960 -0.001 0.000 0.304 198 G HA3 0.723 4.682 3.960 -0.001 0.000 0.304 198 G C -0.718 174.129 174.900 -0.088 0.000 1.175 198 G CA 0.209 45.203 45.100 -0.177 0.000 0.907 198 G HN 1.620 nan 8.290 nan 0.000 0.509 199 H N -1.067 117.853 119.070 -0.250 0.000 3.038 199 H HA 0.628 5.182 4.556 -0.002 0.000 0.362 199 H C -0.571 174.775 175.328 0.029 0.000 1.167 199 H CA -0.049 55.917 56.048 -0.136 0.000 1.197 199 H CB 1.492 31.071 29.762 -0.304 0.000 1.840 199 H HN 0.742 nan 8.280 nan 0.000 0.540 200 A N 3.696 126.383 122.820 -0.222 0.000 2.295 200 A HA 0.770 5.089 4.320 -0.001 0.000 0.318 200 A C -0.609 176.796 177.584 -0.297 0.000 1.134 200 A CA 0.083 52.058 52.037 -0.103 0.000 0.827 200 A CB 0.080 19.122 19.000 0.071 0.000 1.136 200 A HN 0.694 nan 8.150 nan 0.000 0.493 201 I N -1.720 118.790 120.570 -0.100 0.000 3.486 201 I HA 0.747 4.916 4.170 -0.001 0.000 0.316 201 I C -0.500 175.602 176.117 -0.025 0.000 1.230 201 I CA -1.021 60.218 61.300 -0.101 0.000 0.948 201 I CB 1.586 39.566 38.000 -0.033 0.000 1.340 201 I HN 0.633 nan 8.210 nan 0.000 0.474 202 R N 1.067 121.552 120.500 -0.026 0.000 2.510 202 R HA 0.729 5.069 4.340 -0.001 0.000 0.294 202 R C -2.079 174.234 176.300 0.021 0.000 1.056 202 R CA -0.420 55.691 56.100 0.018 0.000 0.918 202 R CB 1.192 31.509 30.300 0.029 0.000 1.187 202 R HN 0.731 nan 8.270 nan 0.000 0.437 203 I N 7.398 127.983 120.570 0.025 0.000 2.315 203 I HA 0.181 4.350 4.170 -0.001 0.000 0.291 203 I C 0.913 177.136 176.117 0.177 0.000 1.006 203 I CA -0.592 60.736 61.300 0.047 0.000 1.265 203 I CB 1.605 39.547 38.000 -0.097 0.000 1.387 203 I HN 0.700 nan 8.210 nan 0.000 0.475 204 L N 3.451 124.828 121.223 0.256 0.000 2.766 204 L HA 0.748 5.087 4.340 -0.001 0.000 0.242 204 L C 0.559 177.694 176.870 0.441 0.000 1.136 204 L CA -0.155 54.878 54.840 0.323 0.000 0.933 204 L CB 0.359 42.574 42.059 0.260 0.000 1.241 204 L HN 0.645 nan 8.230 nan 0.000 0.522 205 G N -0.615 108.494 108.800 0.516 0.000 2.428 205 G HA2 0.461 4.420 3.960 -0.001 0.000 0.304 205 G HA3 0.461 4.420 3.960 -0.001 0.000 0.304 205 G C -2.596 172.685 174.900 0.635 0.000 1.303 205 G CA -0.088 45.293 45.100 0.468 0.000 0.825 205 G HN 0.396 nan 8.290 nan 0.000 0.484 206 W N -1.483 119.957 121.300 0.232 0.000 3.057 206 W HA 0.791 5.449 4.660 -0.003 0.000 0.328 206 W C -0.247 176.051 176.519 -0.368 0.000 1.232 206 W CA -0.694 56.598 57.345 -0.088 0.000 1.187 206 W CB 0.736 30.096 29.460 -0.168 0.000 1.417 206 W HN 1.759 nan 8.180 nan 0.000 0.569 207 G N -0.043 108.335 108.800 -0.702 0.000 2.495 207 G HA2 0.559 4.518 3.960 -0.001 0.000 0.294 207 G HA3 0.559 4.518 3.960 -0.001 0.000 0.294 207 G C -2.513 171.974 174.900 -0.688 0.000 1.397 207 G CA -0.757 43.953 45.100 -0.651 0.000 0.790 207 G HN 0.968 nan 8.290 nan 0.000 0.486 208 V N 0.961 120.722 119.914 -0.256 0.000 2.417 208 V HA 0.629 4.748 4.120 -0.001 0.000 0.291 208 V C -0.119 176.036 176.094 0.103 0.000 1.024 208 V CA -0.449 61.802 62.300 -0.082 0.000 0.861 208 V CB 1.121 32.921 31.823 -0.039 0.000 0.985 208 V HN 0.975 nan 8.190 nan 0.000 0.436 209 E N 3.793 124.146 120.200 0.256 0.000 2.266 209 E HA 0.502 4.851 4.350 -0.001 0.000 0.268 209 E C -0.098 176.574 176.600 0.120 0.000 0.879 209 E CA -0.837 55.682 56.400 0.198 0.000 0.762 209 E CB 1.285 31.130 29.700 0.240 0.000 1.199 209 E HN 0.430 nan 8.360 nan 0.000 0.422 210 N N 1.945 120.687 118.700 0.071 0.000 2.693 210 N HA -0.230 4.509 4.740 -0.001 0.000 0.249 210 N C 0.781 176.313 175.510 0.036 0.000 1.119 210 N CA 1.869 54.945 53.050 0.044 0.000 0.717 210 N CB -1.312 37.197 38.487 0.038 0.000 1.071 210 N HN 1.118 nan 8.380 nan 0.000 0.555 211 G N -3.053 105.768 108.800 0.035 0.000 2.179 211 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 211 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 211 G C 0.146 175.060 174.900 0.022 0.000 0.977 211 G CA 0.697 45.809 45.100 0.021 0.000 0.641 211 G HN 0.566 nan 8.290 nan 0.000 0.533 212 T N 3.840 118.424 114.554 0.050 0.000 2.733 212 T HA 0.568 4.917 4.350 -0.001 0.000 0.294 212 T C -2.200 172.550 174.700 0.084 0.000 0.956 212 T CA -0.914 61.221 62.100 0.057 0.000 0.987 212 T CB 2.584 71.496 68.868 0.074 0.000 0.920 212 T HN 0.232 nan 8.240 nan 0.000 0.470 213 P HA 0.368 nan 4.420 nan 0.000 0.277 213 P C -1.330 175.934 177.300 -0.061 0.000 1.240 213 P CA -0.406 62.634 63.100 -0.101 0.000 0.798 213 P CB 0.541 32.145 31.700 -0.160 0.000 0.979 214 Y N -1.565 118.639 120.300 -0.160 0.000 2.656 214 Y HA 0.656 5.204 4.550 -0.003 0.000 0.334 214 Y C -2.010 173.789 175.900 -0.168 0.000 1.179 214 Y CA -1.735 56.280 58.100 -0.141 0.000 1.050 214 Y CB 0.464 38.928 38.460 0.008 0.000 1.308 214 Y HN 0.304 nan 8.280 nan 0.000 0.456 215 W N 2.698 124.246 121.300 0.414 0.000 2.496 215 W HA 0.623 5.284 4.660 0.002 0.000 0.327 215 W C -0.954 175.771 176.519 0.343 0.000 1.086 215 W CA -0.959 56.572 57.345 0.311 0.000 1.222 215 W CB 1.816 31.355 29.460 0.131 0.000 1.304 215 W HN 0.518 nan 8.180 nan 0.000 0.547 216 L N 4.654 126.207 121.223 0.551 0.000 2.260 216 L HA 0.550 4.889 4.340 -0.001 0.000 0.289 216 L C -0.521 176.424 176.870 0.125 0.000 1.057 216 L CA -0.506 54.517 54.840 0.303 0.000 0.811 216 L CB 0.158 42.386 42.059 0.282 0.000 1.184 216 L HN 0.211 nan 8.230 nan 0.000 0.429 217 V N 3.825 123.633 119.914 -0.177 0.000 2.914 217 V HA 0.881 5.000 4.120 -0.001 0.000 0.314 217 V C -0.075 175.931 176.094 -0.148 0.000 1.084 217 V CA -0.748 61.334 62.300 -0.362 0.000 0.963 217 V CB 1.560 32.730 31.823 -1.089 0.000 1.025 217 V HN 0.904 nan 8.190 nan 0.000 0.432 218 A N 2.151 124.943 122.820 -0.048 0.000 2.318 218 A HA 0.744 5.063 4.320 -0.001 0.000 0.324 218 A C -0.371 177.161 177.584 -0.086 0.000 1.170 218 A CA -0.508 51.424 52.037 -0.174 0.000 0.810 218 A CB 0.860 19.715 19.000 -0.241 0.000 1.198 218 A HN 0.746 nan 8.150 nan 0.000 0.484 219 N N 0.338 119.002 118.700 -0.059 0.000 2.447 219 N HA 0.446 5.185 4.740 -0.001 0.000 0.271 219 N C 0.435 175.767 175.510 -0.297 0.000 1.226 219 N CA 0.163 53.077 53.050 -0.227 0.000 0.980 219 N CB 1.332 39.474 38.487 -0.576 0.000 1.206 219 N HN 0.571 nan 8.380 nan 0.000 0.558 220 S N -0.363 115.115 115.700 -0.371 0.000 2.592 220 S HA 0.272 4.741 4.470 -0.001 0.000 0.243 220 S C -0.644 173.904 174.600 -0.087 0.000 1.160 220 S CA -0.661 57.358 58.200 -0.302 0.000 1.145 220 S CB -0.458 62.477 63.200 -0.442 0.000 0.909 220 S HN 0.490 nan 8.310 nan 0.000 0.487 221 W N 2.405 123.534 121.300 -0.285 0.000 2.410 221 W HA 0.532 5.191 4.660 -0.001 0.000 0.400 221 W C 0.544 176.994 176.519 -0.116 0.000 0.777 221 W CA -1.729 55.454 57.345 -0.270 0.000 2.632 221 W CB -1.586 27.588 29.460 -0.477 0.000 1.504 221 W HN 0.389 nan 8.180 nan 0.000 0.757 222 N N -0.597 118.159 118.700 0.094 0.000 6.260 222 N HA -0.244 4.496 4.740 -0.001 0.000 0.382 222 N C 0.860 176.463 175.510 0.155 0.000 0.928 222 N CA 1.869 54.981 53.050 0.103 0.000 1.195 222 N CB -0.704 37.844 38.487 0.102 0.000 0.819 222 N HN -0.039 nan 8.380 nan 0.000 0.400 223 T N -0.490 114.152 114.554 0.147 0.000 3.054 223 T HA 0.145 4.495 4.350 -0.001 0.000 0.255 223 T C -0.053 174.749 174.700 0.170 0.000 1.035 223 T CA 0.788 62.981 62.100 0.155 0.000 0.941 223 T CB -0.157 68.784 68.868 0.121 0.000 1.026 223 T HN 0.535 nan 8.240 nan 0.000 0.533 224 D N -1.025 119.485 120.400 0.183 0.000 2.431 224 D HA 0.107 4.746 4.640 -0.001 0.000 0.213 224 D C -0.060 176.359 176.300 0.198 0.000 1.130 224 D CA -0.540 53.550 54.000 0.150 0.000 0.834 224 D CB -0.314 40.549 40.800 0.104 0.000 0.985 224 D HN 0.366 nan 8.370 nan 0.000 0.504 225 W N 2.381 123.744 121.300 0.105 0.000 2.315 225 W HA 0.464 5.123 4.660 -0.002 0.000 0.316 225 W C 1.177 177.781 176.519 0.141 0.000 1.211 225 W CA 1.252 58.679 57.345 0.137 0.000 1.201 225 W CB 0.656 30.260 29.460 0.241 0.000 1.184 225 W HN 0.315 nan 8.180 nan 0.000 0.544 226 G N 4.104 112.454 108.800 -0.750 0.000 2.575 226 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.267 226 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.267 226 G C -0.541 174.256 174.900 -0.172 0.000 1.264 226 G CA 0.261 44.905 45.100 -0.760 0.000 0.935 226 G HN 0.677 nan 8.290 nan 0.000 0.568 227 D N 1.855 122.281 120.400 0.043 0.000 2.500 227 D HA 0.400 5.040 4.640 -0.001 0.000 0.219 227 D C 1.056 177.520 176.300 0.273 0.000 1.137 227 D CA 0.043 54.117 54.000 0.122 0.000 0.946 227 D CB -0.906 39.991 40.800 0.163 0.000 1.022 227 D HN 0.479 nan 8.370 nan 0.000 0.518 228 N N 2.389 121.218 118.700 0.215 0.000 2.741 228 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 228 N C 0.952 176.670 175.510 0.347 0.000 1.112 228 N CA 1.498 54.708 53.050 0.267 0.000 0.750 228 N CB -1.178 37.467 38.487 0.264 0.000 1.119 228 N HN 0.664 nan 8.380 nan 0.000 0.561 229 G N -3.414 105.577 108.800 0.319 0.000 2.211 229 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.201 229 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.201 229 G C 0.012 175.044 174.900 0.221 0.000 0.997 229 G CA -0.065 45.181 45.100 0.243 0.000 0.652 229 G HN 0.292 nan 8.290 nan 0.000 0.500 230 F N 0.474 120.642 119.950 0.362 0.000 2.450 230 F HA 0.849 5.375 4.527 -0.002 0.000 0.328 230 F C 0.482 176.569 175.800 0.479 0.000 1.068 230 F CA -0.533 57.674 58.000 0.345 0.000 1.007 230 F CB 1.329 40.429 39.000 0.168 0.000 1.251 230 F HN 0.240 nan 8.300 nan 0.000 0.492 231 F N -1.208 118.973 119.950 0.386 0.000 2.789 231 F HA 0.747 5.273 4.527 -0.002 0.000 0.319 231 F C -2.092 173.783 175.800 0.124 0.000 1.168 231 F CA -1.606 56.519 58.000 0.209 0.000 0.934 231 F CB 1.416 40.438 39.000 0.037 0.000 1.375 231 F HN 0.276 nan 8.300 nan 0.000 0.480 232 K N 1.712 122.190 120.400 0.129 0.000 2.375 232 K HA 0.771 5.090 4.320 -0.001 0.000 0.249 232 K C -1.763 174.960 176.600 0.206 0.000 0.942 232 K CA -0.807 55.457 56.287 -0.039 0.000 0.806 232 K CB 3.117 35.345 32.500 -0.454 0.000 1.227 232 K HN 0.848 nan 8.250 nan 0.000 0.430 233 I N 2.294 123.000 120.570 0.227 0.000 2.686 233 I HA 0.214 4.383 4.170 -0.001 0.000 0.295 233 I C -1.053 175.232 176.117 0.280 0.000 1.114 233 I CA -1.497 60.007 61.300 0.341 0.000 1.038 233 I CB 1.735 39.947 38.000 0.353 0.000 1.238 233 I HN 0.609 nan 8.210 nan 0.000 0.420 234 L N 7.074 128.382 121.223 0.142 0.000 2.593 234 L HA 0.128 4.467 4.340 -0.001 0.000 0.287 234 L C -0.149 176.788 176.870 0.112 0.000 1.243 234 L CA 0.991 55.855 54.840 0.040 0.000 0.890 234 L CB 0.123 42.067 42.059 -0.190 0.000 1.134 234 L HN 0.720 nan 8.230 nan 0.000 0.502 235 R N 3.431 123.905 120.500 -0.043 0.000 2.664 235 R HA 0.624 4.963 4.340 -0.001 0.000 0.286 235 R C 0.677 176.909 176.300 -0.114 0.000 0.967 235 R CA 0.109 56.062 56.100 -0.246 0.000 0.933 235 R CB 1.275 31.026 30.300 -0.914 0.000 1.146 235 R HN 0.937 nan 8.270 nan 0.000 0.468 236 G N 1.755 110.552 108.800 -0.006 0.000 2.195 236 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 236 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 236 G C 0.372 175.321 174.900 0.082 0.000 0.984 236 G CA 0.305 45.414 45.100 0.016 0.000 0.633 236 G HN 0.602 nan 8.290 nan 0.000 0.525 237 Q N -0.044 119.840 119.800 0.141 0.000 2.157 237 Q HA 0.228 4.568 4.340 -0.001 0.000 0.229 237 Q C 0.587 176.698 176.000 0.186 0.000 0.827 237 Q CA 0.134 56.028 55.803 0.151 0.000 1.055 237 Q CB 0.576 29.405 28.738 0.153 0.000 1.157 237 Q HN 0.376 nan 8.270 nan 0.000 0.482 238 D N 1.478 122.001 120.400 0.205 0.000 2.733 238 D HA -0.245 4.394 4.640 -0.001 0.000 0.232 238 D C -0.349 176.094 176.300 0.238 0.000 1.161 238 D CA 0.716 54.840 54.000 0.208 0.000 0.653 238 D CB -1.090 39.793 40.800 0.138 0.000 1.052 238 D HN 0.445 nan 8.370 nan 0.000 0.424 239 H N -0.065 119.126 119.070 0.202 0.000 3.107 239 H HA 0.055 4.610 4.556 -0.002 0.000 0.301 239 H C 1.213 176.702 175.328 0.269 0.000 0.981 239 H CA 1.208 57.383 56.048 0.211 0.000 1.443 239 H CB 0.230 30.119 29.762 0.211 0.000 1.479 239 H HN 0.428 nan 8.280 nan 0.000 0.564 240 C N 3.451 122.700 119.300 -0.086 0.000 4.185 240 C HA -0.210 4.249 4.460 -0.001 0.000 0.297 240 C C 1.686 176.819 174.990 0.238 0.000 1.463 240 C CA 1.028 60.140 59.018 0.156 0.000 2.032 240 C CB -2.561 25.422 27.740 0.406 0.000 1.282 240 C HN 1.213 nan 8.230 nan 0.000 0.770 241 G N -0.950 107.958 108.800 0.179 0.000 2.159 241 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.256 241 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.256 241 G C 0.537 175.533 174.900 0.160 0.000 0.977 241 G CA 0.509 45.700 45.100 0.152 0.000 0.652 241 G HN 0.982 nan 8.290 nan 0.000 0.531 242 I N 0.686 121.376 120.570 0.200 0.000 2.335 242 I HA 0.030 4.200 4.170 -0.001 0.000 0.251 242 I C 2.014 178.120 176.117 -0.019 0.000 1.129 242 I CA 2.465 63.833 61.300 0.113 0.000 1.402 242 I CB -0.001 38.086 38.000 0.145 0.000 1.069 242 I HN 0.368 nan 8.210 nan 0.000 0.424 243 E N -0.943 119.294 120.200 0.062 0.000 2.479 243 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 243 E C 2.059 178.665 176.600 0.009 0.000 1.049 243 E CA 0.645 57.052 56.400 0.012 0.000 0.870 243 E CB 0.041 29.830 29.700 0.149 0.000 0.944 243 E HN 0.598 nan 8.360 nan 0.000 0.492 244 S N -0.118 115.601 115.700 0.031 0.000 2.456 244 S HA 0.023 4.492 4.470 -0.001 0.000 0.224 244 S C 0.911 175.523 174.600 0.020 0.000 1.035 244 S CA 0.029 58.250 58.200 0.036 0.000 0.940 244 S CB 0.352 63.586 63.200 0.056 0.000 0.799 244 S HN 0.094 nan 8.310 nan 0.000 0.508 245 E N 0.877 121.086 120.200 0.015 0.000 2.731 245 E HA 0.504 4.853 4.350 -0.001 0.000 0.248 245 E C -1.902 174.696 176.600 -0.004 0.000 1.084 245 E CA -0.328 56.084 56.400 0.020 0.000 0.776 245 E CB 1.634 31.364 29.700 0.051 0.000 1.404 245 E HN 0.223 nan 8.360 nan 0.000 0.395 246 V N 3.357 123.252 119.914 -0.031 0.000 2.604 246 V HA 0.556 4.675 4.120 -0.001 0.000 0.305 246 V C -0.515 175.531 176.094 -0.080 0.000 1.043 246 V CA -0.793 61.470 62.300 -0.062 0.000 0.888 246 V CB 1.912 33.674 31.823 -0.102 0.000 0.995 246 V HN 0.394 nan 8.190 nan 0.000 0.429 247 V N 3.684 123.503 119.914 -0.158 0.000 2.971 247 V HA 1.033 5.152 4.120 -0.001 0.000 0.309 247 V C -0.667 174.940 176.094 -0.812 0.000 1.130 247 V CA 0.173 62.245 62.300 -0.380 0.000 0.964 247 V CB 1.981 33.588 31.823 -0.361 0.000 1.029 247 V HN 1.391 nan 8.190 nan 0.000 0.427 248 A N 3.429 125.571 122.820 -1.131 0.000 2.609 248 A HA 1.038 5.357 4.320 -0.001 0.000 0.291 248 A C -0.245 176.466 177.584 -1.453 0.000 1.096 248 A CA -0.164 50.994 52.037 -1.465 0.000 0.684 248 A CB 1.646 20.343 19.000 -0.506 0.000 1.282 248 A HN 2.028 nan 8.150 nan 0.000 0.412 249 G N -0.590 107.826 108.800 -0.641 0.000 2.818 249 G HA2 0.638 4.597 3.960 -0.001 0.000 0.286 249 G HA3 0.638 4.597 3.960 -0.001 0.000 0.286 249 G C -1.267 173.816 174.900 0.305 0.000 1.364 249 G CA -0.584 44.552 45.100 0.059 0.000 0.938 249 G HN 0.584 nan 8.290 nan 0.000 0.490 250 I N 1.675 122.438 120.570 0.321 0.000 2.465 250 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 250 I C -2.339 174.004 176.117 0.377 0.000 1.014 250 I CA -2.301 59.167 61.300 0.281 0.000 1.093 250 I CB 2.143 40.237 38.000 0.156 0.000 1.267 250 I HN 0.220 nan 8.210 nan 0.000 0.431 251 P HA 0.225 nan 4.420 nan 0.000 0.279 251 P C -0.430 176.857 177.300 -0.021 0.000 1.239 251 P CA -0.603 62.667 63.100 0.282 0.000 0.789 251 P CB 0.829 32.821 31.700 0.486 0.000 0.933 252 R N 1.470 121.750 120.500 -0.367 0.000 2.357 252 R HA 0.146 4.485 4.340 -0.001 0.000 0.330 252 R C 0.412 176.599 176.300 -0.189 0.000 1.102 252 R CA 0.233 55.969 56.100 -0.607 0.000 0.974 252 R CB -0.407 29.527 30.300 -0.609 0.000 1.002 252 R HN 0.485 nan 8.270 nan 0.000 0.463 253 T N 0.602 115.102 114.554 -0.091 0.000 3.005 253 T HA 0.210 4.559 4.350 -0.001 0.000 0.323 253 T C -0.532 174.156 174.700 -0.020 0.000 1.131 253 T CA -0.889 61.223 62.100 0.019 0.000 0.977 253 T CB 0.457 69.383 68.868 0.096 0.000 1.055 253 T HN 0.334 nan 8.240 nan 0.000 0.562 254 D N 3.939 124.312 120.400 -0.044 0.000 2.440 254 D HA 0.189 4.828 4.640 -0.001 0.000 0.252 254 D C 0.514 176.801 176.300 -0.022 0.000 1.180 254 D CA -0.376 53.599 54.000 -0.042 0.000 0.894 254 D CB 1.822 42.574 40.800 -0.079 0.000 1.111 254 D HN 0.774 nan 8.370 nan 0.000 0.544 255 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 255 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 255 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 255 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481