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 1xkq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRFSNKTVII TGSSNGIGRT TAILFAQEGA NVTITGRSSE RLEETRQIIL DATA SEQUENCE KSGVSEKQVN SVVADVTTED GQDQIINSTL KQFGKIDVLV NNAGAAIPDA DATA SEQUENCE FGTTGTDQGI DIYHKTLKLN LQAVIEMTKK VKPHLVASKG EIVNVSSIVA DATA SEQUENCE GPQAQPDFLY YAIAKAALDQ YTRSTAIDLA KFGIRVNSVS PGMVETGFTN DATA SEQUENCE AMGMPDQASQ KFYNFMASHK ECIPIGAAGK PEHIANIILF LADRNLSFYI DATA SEQUENCE LGQSIVADGG TSLVMGTQAH DV 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.261 177.300 -0.065 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 R N 0.111 120.535 120.500 -0.125 0.000 2.091 3 R HA 0.044 4.385 4.340 0.000 0.000 0.238 3 R C 0.684 176.629 176.300 -0.592 0.000 1.136 3 R CA 1.551 57.416 56.100 -0.392 0.000 0.959 3 R CB -0.404 29.574 30.300 -0.537 0.000 0.856 3 R HN 0.186 nan 8.270 nan 0.000 0.437 4 F N 0.333 120.322 119.950 0.065 0.000 2.855 4 F HA 0.275 4.803 4.527 0.000 0.000 0.317 4 F C 0.073 175.893 175.800 0.034 0.000 1.169 4 F CA -0.505 57.543 58.000 0.081 0.000 1.299 4 F CB 0.585 39.697 39.000 0.188 0.000 0.962 4 F HN -0.260 nan 8.300 nan 0.000 0.506 5 S N 0.982 116.740 115.700 0.097 0.000 2.533 5 S HA 0.034 4.504 4.470 0.000 0.000 0.282 5 S C 0.810 175.435 174.600 0.041 0.000 1.304 5 S CA -0.014 58.220 58.200 0.057 0.000 1.063 5 S CB -0.158 63.055 63.200 0.023 0.000 0.881 5 S HN 0.646 nan 8.310 nan 0.000 0.493 6 N N 0.194 118.905 118.700 0.019 0.000 2.776 6 N HA -0.153 4.587 4.740 0.000 0.000 0.249 6 N C -1.168 174.345 175.510 0.005 0.000 1.111 6 N CA 0.508 53.560 53.050 0.003 0.000 0.711 6 N CB -0.482 38.012 38.487 0.012 0.000 1.065 6 N HN 0.305 nan 8.380 nan 0.000 0.556 7 K N 0.844 121.248 120.400 0.007 0.000 2.270 7 K HA 0.411 4.731 4.320 0.000 0.000 0.255 7 K C -0.375 176.151 176.600 -0.124 0.000 0.936 7 K CA -0.410 55.880 56.287 0.004 0.000 0.809 7 K CB 1.567 34.150 32.500 0.139 0.000 1.131 7 K HN 0.150 nan 8.250 nan 0.000 0.427 8 T N -0.503 113.960 114.554 -0.152 0.000 2.758 8 T HA 0.654 5.004 4.350 0.000 0.000 0.285 8 T C -0.406 174.146 174.700 -0.246 0.000 0.981 8 T CA -0.789 61.157 62.100 -0.256 0.000 0.965 8 T CB 0.670 69.448 68.868 -0.149 0.000 0.927 8 T HN 0.099 nan 8.240 nan 0.000 0.448 9 V N 4.629 124.333 119.914 -0.350 0.000 2.540 9 V HA 0.500 4.620 4.120 0.000 0.000 0.302 9 V C -0.130 175.802 176.094 -0.270 0.000 1.035 9 V CA -1.013 61.031 62.300 -0.426 0.000 0.873 9 V CB 1.725 33.004 31.823 -0.908 0.000 0.992 9 V HN 0.909 nan 8.190 nan 0.000 0.428 10 I N 5.320 125.776 120.570 -0.190 0.000 2.339 10 I HA 0.454 4.624 4.170 0.000 0.000 0.290 10 I C -0.977 175.083 176.117 -0.095 0.000 0.994 10 I CA -0.379 60.867 61.300 -0.090 0.000 1.191 10 I CB 1.606 39.582 38.000 -0.039 0.000 1.343 10 I HN 0.446 nan 8.210 nan 0.000 0.458 11 I N 5.813 126.351 120.570 -0.052 0.000 2.405 11 I HA 0.169 4.339 4.170 0.000 0.000 0.280 11 I C 0.688 176.815 176.117 0.017 0.000 1.027 11 I CA -0.294 61.000 61.300 -0.010 0.000 1.161 11 I CB 1.378 39.394 38.000 0.026 0.000 1.300 11 I HN 0.537 nan 8.210 nan 0.000 0.463 12 T N 1.742 116.309 114.554 0.023 0.000 2.860 12 T HA 0.468 4.818 4.350 0.000 0.000 0.299 12 T C 1.118 175.844 174.700 0.042 0.000 1.045 12 T CA -0.033 62.085 62.100 0.030 0.000 1.071 12 T CB 1.091 69.978 68.868 0.031 0.000 0.985 12 T HN 1.183 nan 8.240 nan 0.000 0.537 13 G N 1.448 110.272 108.800 0.041 0.000 2.323 13 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 13 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 13 G C 0.442 175.372 174.900 0.051 0.000 1.040 13 G CA 0.243 45.373 45.100 0.050 0.000 0.942 13 G HN 1.541 nan 8.290 nan 0.000 0.506 14 S N -0.866 114.860 115.700 0.043 0.000 2.614 14 S HA 0.375 4.845 4.470 0.000 0.000 0.230 14 S C 1.640 176.264 174.600 0.039 0.000 0.952 14 S CA 0.638 58.865 58.200 0.045 0.000 0.949 14 S CB 0.591 63.818 63.200 0.045 0.000 0.786 14 S HN 1.319 nan 8.310 nan 0.000 0.478 15 S N 0.677 116.399 115.700 0.036 0.000 2.577 15 S HA 0.348 4.818 4.470 0.000 0.000 0.219 15 S C 0.143 174.762 174.600 0.032 0.000 0.962 15 S CA -0.460 57.759 58.200 0.031 0.000 0.921 15 S CB -0.312 62.903 63.200 0.025 0.000 0.789 15 S HN 0.427 nan 8.310 nan 0.000 0.497 16 N N -0.858 117.865 118.700 0.040 0.000 3.545 16 N HA 0.454 5.194 4.740 0.000 0.000 0.227 16 N C 0.232 175.773 175.510 0.052 0.000 1.380 16 N CA 0.682 53.758 53.050 0.043 0.000 0.892 16 N CB 0.770 39.284 38.487 0.045 0.000 1.441 16 N HN 0.407 nan 8.380 nan 0.000 0.497 17 G N 1.406 110.236 108.800 0.051 0.000 2.614 17 G HA2 -0.319 3.641 3.960 0.000 0.000 0.303 17 G HA3 -0.319 3.641 3.960 0.000 0.000 0.303 17 G C 1.107 176.028 174.900 0.035 0.000 1.270 17 G CA 0.526 45.656 45.100 0.050 0.000 0.988 17 G HN 0.573 nan 8.290 nan 0.000 0.551 18 I N 1.902 122.496 120.570 0.040 0.000 2.194 18 I HA -0.153 4.017 4.170 0.000 0.000 0.246 18 I C 3.174 179.316 176.117 0.042 0.000 1.093 18 I CA 2.532 63.850 61.300 0.030 0.000 1.355 18 I CB -2.149 35.873 38.000 0.036 0.000 1.046 18 I HN 0.710 nan 8.210 nan 0.000 0.413 19 G N 0.566 109.400 108.800 0.057 0.000 2.422 19 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 19 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 19 G C 1.904 176.838 174.900 0.058 0.000 1.146 19 G CA 0.857 45.995 45.100 0.063 0.000 0.769 19 G HN 0.356 nan 8.290 nan 0.000 0.547 20 R N 0.457 120.984 120.500 0.045 0.000 2.070 20 R HA -0.116 4.224 4.340 0.000 0.000 0.233 20 R C 2.876 179.196 176.300 0.033 0.000 1.137 20 R CA 2.338 58.462 56.100 0.038 0.000 0.945 20 R CB -0.840 29.478 30.300 0.030 0.000 0.845 20 R HN 0.433 nan 8.270 nan 0.000 0.430 21 T N -2.030 112.535 114.554 0.018 0.000 2.788 21 T HA -0.079 4.271 4.350 0.000 0.000 0.268 21 T C 1.898 176.598 174.700 0.002 0.000 1.044 21 T CA 1.763 63.863 62.100 0.000 0.000 1.139 21 T CB -0.637 68.217 68.868 -0.024 0.000 0.867 21 T HN 0.246 nan 8.240 nan 0.000 0.454 22 T N 2.192 116.758 114.554 0.021 0.000 2.708 22 T HA 0.081 4.431 4.350 0.000 0.000 0.266 22 T C 2.493 177.275 174.700 0.137 0.000 1.037 22 T CA 1.367 63.486 62.100 0.032 0.000 1.146 22 T CB -0.887 68.039 68.868 0.097 0.000 0.865 22 T HN 0.613 nan 8.240 nan 0.000 0.435 23 A N 1.114 124.024 122.820 0.149 0.000 1.908 23 A HA -0.047 4.273 4.320 0.000 0.000 0.218 23 A C 2.292 179.951 177.584 0.124 0.000 1.181 23 A CA 1.300 53.432 52.037 0.158 0.000 0.627 23 A CB -0.815 18.237 19.000 0.087 0.000 0.818 23 A HN 0.534 nan 8.150 nan 0.000 0.445 24 I N -0.349 120.262 120.570 0.069 0.000 2.179 24 I HA -0.268 3.902 4.170 0.000 0.000 0.242 24 I C 2.386 178.526 176.117 0.038 0.000 1.088 24 I CA 1.214 62.542 61.300 0.046 0.000 1.357 24 I CB -0.382 37.632 38.000 0.023 0.000 1.051 24 I HN 0.292 nan 8.210 nan 0.000 0.409 25 L N -0.565 120.656 121.223 -0.004 0.000 2.083 25 L HA -0.214 4.126 4.340 0.000 0.000 0.209 25 L C 2.572 179.420 176.870 -0.037 0.000 1.083 25 L CA 1.333 56.142 54.840 -0.052 0.000 0.752 25 L CB -0.574 41.400 42.059 -0.142 0.000 0.899 25 L HN 0.137 nan 8.230 nan 0.000 0.433 26 F N 0.327 120.244 119.950 -0.055 0.000 2.134 26 F HA -0.205 4.322 4.527 0.000 0.000 0.299 26 F C 2.614 178.395 175.800 -0.032 0.000 1.097 26 F CA 1.291 59.222 58.000 -0.115 0.000 1.264 26 F CB -0.788 38.086 39.000 -0.210 0.000 1.001 26 F HN 0.003 nan 8.300 nan 0.000 0.479 27 A N -0.482 122.441 122.820 0.172 0.000 1.902 27 A HA -0.229 4.091 4.320 0.000 0.000 0.217 27 A C 2.106 179.743 177.584 0.090 0.000 1.181 27 A CA 1.624 53.718 52.037 0.095 0.000 0.623 27 A CB -0.827 18.211 19.000 0.064 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 Q N -0.606 119.242 119.800 0.081 0.000 2.291 28 Q HA -0.119 4.222 4.340 0.000 0.000 0.206 28 Q C 0.846 176.900 176.000 0.091 0.000 0.976 28 Q CA 0.967 56.811 55.803 0.067 0.000 0.875 28 Q CB -0.055 28.710 28.738 0.045 0.000 0.927 28 Q HN 0.566 nan 8.270 nan 0.000 0.450 29 E N -0.641 119.649 120.200 0.150 0.000 2.445 29 E HA 0.054 4.405 4.350 0.000 0.000 0.189 29 E C 0.917 177.642 176.600 0.209 0.000 1.069 29 E CA 0.493 57.024 56.400 0.217 0.000 0.871 29 E CB 0.668 30.642 29.700 0.457 0.000 0.991 29 E HN 0.498 nan 8.360 nan 0.000 0.481 30 G N 0.823 109.709 108.800 0.143 0.000 2.175 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 30 G C 0.527 175.477 174.900 0.083 0.000 0.982 30 G CA 0.141 45.300 45.100 0.098 0.000 0.641 30 G HN 0.512 nan 8.290 nan 0.000 0.527 31 A N -0.307 122.581 122.820 0.113 0.000 2.304 31 A HA 0.683 5.003 4.320 0.000 0.000 0.271 31 A C 0.322 177.816 177.584 -0.150 0.000 1.091 31 A CA 0.024 52.064 52.037 0.005 0.000 0.812 31 A CB 0.318 19.330 19.000 0.021 0.000 1.056 31 A HN 0.503 nan 8.150 nan 0.000 0.489 32 N N -0.477 118.008 118.700 -0.358 0.000 2.472 32 N HA 0.479 5.219 4.740 0.000 0.000 0.277 32 N C -1.132 173.986 175.510 -0.653 0.000 1.081 32 N CA -0.232 52.366 53.050 -0.754 0.000 0.973 32 N CB 1.376 38.950 38.487 -1.523 0.000 1.105 32 N HN 0.355 nan 8.380 nan 0.000 0.470 33 V N 1.466 121.147 119.914 -0.389 0.000 2.789 33 V HA 0.353 4.473 4.120 0.000 0.000 0.311 33 V C -0.199 175.962 176.094 0.112 0.000 1.073 33 V CA -0.670 61.544 62.300 -0.143 0.000 0.921 33 V CB 2.203 33.987 31.823 -0.064 0.000 1.009 33 V HN 0.605 nan 8.190 nan 0.000 0.426 34 T N 6.053 120.676 114.554 0.114 0.000 2.756 34 T HA 0.596 4.946 4.350 0.000 0.000 0.290 34 T C -0.204 174.531 174.700 0.059 0.000 0.985 34 T CA -0.089 62.099 62.100 0.147 0.000 0.955 34 T CB 0.229 69.176 68.868 0.133 0.000 0.930 34 T HN 0.574 nan 8.240 nan 0.000 0.451 35 I N 1.104 121.709 120.570 0.058 0.000 2.460 35 I HA 0.875 5.045 4.170 0.000 0.000 0.298 35 I C 0.005 176.140 176.117 0.031 0.000 0.989 35 I CA -0.613 60.711 61.300 0.040 0.000 1.173 35 I CB 2.041 40.067 38.000 0.043 0.000 1.338 35 I HN 0.438 nan 8.210 nan 0.000 0.456 36 T N 2.727 117.297 114.554 0.026 0.000 2.853 36 T HA 0.827 5.177 4.350 0.000 0.000 0.311 36 T C -0.615 174.098 174.700 0.021 0.000 1.307 36 T CA 0.007 62.119 62.100 0.019 0.000 1.019 36 T CB 1.787 70.664 68.868 0.014 0.000 1.264 36 T HN 1.329 nan 8.240 nan 0.000 0.497 37 G N 1.672 110.481 108.800 0.016 0.000 2.342 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 37 G C -0.368 174.538 174.900 0.009 0.000 1.313 37 G CA -0.521 44.589 45.100 0.016 0.000 0.830 37 G HN 0.707 nan 8.290 nan 0.000 0.506 38 R N -0.269 120.236 120.500 0.007 0.000 2.146 38 R HA 0.324 4.664 4.340 0.000 0.000 0.206 38 R C 1.522 177.823 176.300 0.002 0.000 1.049 38 R CA 0.743 56.845 56.100 0.002 0.000 1.029 38 R CB -0.010 30.290 30.300 -0.001 0.000 0.949 38 R HN 0.372 nan 8.270 nan 0.000 0.471 39 S N 1.315 117.018 115.700 0.004 0.000 2.423 39 S HA 0.027 4.497 4.470 0.000 0.000 0.302 39 S C 1.178 175.782 174.600 0.006 0.000 1.143 39 S CA -0.385 57.817 58.200 0.004 0.000 1.080 39 S CB 0.385 63.588 63.200 0.005 0.000 1.081 39 S HN 0.410 nan 8.310 nan 0.000 0.522 40 S N 4.362 120.064 115.700 0.004 0.000 2.400 40 S HA -0.115 4.355 4.470 0.000 0.000 0.232 40 S C 1.521 176.125 174.600 0.007 0.000 1.025 40 S CA 0.707 58.910 58.200 0.005 0.000 0.993 40 S CB -0.294 62.908 63.200 0.003 0.000 0.808 40 S HN 0.747 nan 8.310 nan 0.000 0.478 41 E N 1.769 121.973 120.200 0.007 0.000 2.047 41 E HA -0.015 4.335 4.350 0.000 0.000 0.191 41 E C 2.372 178.979 176.600 0.011 0.000 0.987 41 E CA 0.925 57.330 56.400 0.008 0.000 0.799 41 E CB -0.326 29.379 29.700 0.007 0.000 0.752 41 E HN 0.605 nan 8.360 nan 0.000 0.449 42 R N 0.222 120.729 120.500 0.012 0.000 2.148 42 R HA -0.040 4.300 4.340 0.000 0.000 0.223 42 R C 2.391 178.702 176.300 0.017 0.000 1.088 42 R CA 0.363 56.472 56.100 0.015 0.000 0.985 42 R CB -0.278 30.032 30.300 0.017 0.000 0.880 42 R HN 0.066 nan 8.270 nan 0.000 0.451 43 L N 1.482 122.714 121.223 0.016 0.000 2.056 43 L HA -0.149 4.191 4.340 0.000 0.000 0.207 43 L C 2.166 179.047 176.870 0.019 0.000 1.078 43 L CA 1.879 56.730 54.840 0.019 0.000 0.749 43 L CB -0.397 41.671 42.059 0.016 0.000 0.901 43 L HN -0.003 nan 8.230 nan 0.000 0.433 44 E N 0.057 120.266 120.200 0.016 0.000 2.106 44 E HA -0.217 4.134 4.350 0.000 0.000 0.192 44 E C 1.968 178.579 176.600 0.017 0.000 0.984 44 E CA 1.553 57.962 56.400 0.016 0.000 0.806 44 E CB -0.142 29.565 29.700 0.012 0.000 0.750 44 E HN 0.642 nan 8.360 nan 0.000 0.458 45 E N -0.580 119.630 120.200 0.017 0.000 2.085 45 E HA -0.173 4.177 4.350 0.000 0.000 0.194 45 E C 2.063 178.675 176.600 0.019 0.000 0.994 45 E CA 1.670 58.080 56.400 0.017 0.000 0.801 45 E CB -0.274 29.436 29.700 0.016 0.000 0.743 45 E HN 0.249 nan 8.360 nan 0.000 0.453 46 T N 0.888 115.455 114.554 0.022 0.000 2.720 46 T HA -0.197 4.153 4.350 0.000 0.000 0.268 46 T C 1.857 176.574 174.700 0.028 0.000 1.037 46 T CA 1.441 63.556 62.100 0.026 0.000 1.144 46 T CB -0.165 68.721 68.868 0.030 0.000 0.864 46 T HN 0.128 nan 8.240 nan 0.000 0.444 47 R N 0.472 120.989 120.500 0.028 0.000 2.081 47 R HA -0.087 4.254 4.340 0.000 0.000 0.235 47 R C 2.622 178.939 176.300 0.027 0.000 1.131 47 R CA 1.127 57.245 56.100 0.031 0.000 0.960 47 R CB -0.081 30.237 30.300 0.029 0.000 0.856 47 R HN 0.261 nan 8.270 nan 0.000 0.436 48 Q N 0.534 120.347 119.800 0.022 0.000 2.061 48 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 48 Q C 2.202 178.214 176.000 0.020 0.000 0.984 48 Q CA 1.607 57.422 55.803 0.020 0.000 0.846 48 Q CB -0.254 28.494 28.738 0.016 0.000 0.902 48 Q HN 0.473 nan 8.270 nan 0.000 0.421 49 I N 0.329 120.911 120.570 0.020 0.000 2.264 49 I HA -0.291 3.880 4.170 0.000 0.000 0.248 49 I C 2.229 178.359 176.117 0.021 0.000 1.111 49 I CA 1.043 62.354 61.300 0.018 0.000 1.382 49 I CB -0.333 37.677 38.000 0.017 0.000 1.060 49 I HN 0.139 nan 8.210 nan 0.000 0.418 50 I N 0.287 120.873 120.570 0.027 0.000 2.286 50 I HA -0.260 3.910 4.170 0.000 0.000 0.245 50 I C 2.443 178.577 176.117 0.030 0.000 1.104 50 I CA 1.272 62.590 61.300 0.031 0.000 1.397 50 I CB -0.258 37.765 38.000 0.038 0.000 1.072 50 I HN 0.183 nan 8.210 nan 0.000 0.417 51 L N 0.610 121.850 121.223 0.028 0.000 2.027 51 L HA -0.176 4.164 4.340 0.000 0.000 0.206 51 L C 1.876 178.760 176.870 0.022 0.000 1.074 51 L CA 1.412 56.268 54.840 0.027 0.000 0.745 51 L CB -0.573 41.502 42.059 0.025 0.000 0.898 51 L HN 0.158 nan 8.230 nan 0.000 0.433 52 K N -0.404 120.007 120.400 0.019 0.000 2.699 52 K HA -0.050 4.270 4.320 0.000 0.000 0.205 52 K C 1.452 178.061 176.600 0.016 0.000 1.008 52 K CA 0.245 56.542 56.287 0.016 0.000 1.100 52 K CB -0.011 32.497 32.500 0.014 0.000 0.878 52 K HN 0.087 nan 8.250 nan 0.000 0.496 53 S N -0.969 114.742 115.700 0.019 0.000 2.603 53 S HA 0.180 4.650 4.470 0.000 0.000 0.232 53 S C 1.026 175.638 174.600 0.020 0.000 1.016 53 S CA 0.483 58.694 58.200 0.019 0.000 0.976 53 S CB 0.529 63.742 63.200 0.021 0.000 0.921 53 S HN 0.529 nan 8.310 nan 0.000 0.516 54 G N 0.593 109.405 108.800 0.020 0.000 2.179 54 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 54 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 54 G C -0.057 174.857 174.900 0.024 0.000 0.990 54 G CA 0.009 45.122 45.100 0.021 0.000 0.646 54 G HN 0.546 nan 8.290 nan 0.000 0.517 55 V N 1.846 121.776 119.914 0.028 0.000 2.455 55 V HA 0.577 4.697 4.120 0.000 0.000 0.273 55 V C 1.277 177.392 176.094 0.034 0.000 1.045 55 V CA 0.433 62.752 62.300 0.032 0.000 0.976 55 V CB 1.415 33.259 31.823 0.035 0.000 0.993 55 V HN 0.566 nan 8.190 nan 0.000 0.475 56 S N 3.326 119.048 115.700 0.036 0.000 2.560 56 S HA 0.052 4.522 4.470 0.000 0.000 0.284 56 S C 1.236 175.867 174.600 0.052 0.000 1.327 56 S CA -0.234 57.990 58.200 0.040 0.000 1.055 56 S CB 0.480 63.705 63.200 0.041 0.000 0.868 56 S HN 0.833 nan 8.310 nan 0.000 0.506 57 E N 2.416 122.644 120.200 0.048 0.000 2.331 57 E HA -0.144 4.206 4.350 0.000 0.000 0.199 57 E C 1.249 177.895 176.600 0.078 0.000 1.008 57 E CA 0.893 57.326 56.400 0.054 0.000 0.843 57 E CB 0.039 29.762 29.700 0.037 0.000 0.761 57 E HN 0.448 nan 8.360 nan 0.000 0.507 58 K N 0.293 120.743 120.400 0.085 0.000 2.432 58 K HA -0.011 4.309 4.320 0.000 0.000 0.196 58 K C 1.501 178.241 176.600 0.235 0.000 1.038 58 K CA 0.563 56.922 56.287 0.121 0.000 0.986 58 K CB 0.315 32.870 32.500 0.092 0.000 0.782 58 K HN 0.006 nan 8.250 nan 0.000 0.485 59 Q N -0.209 119.697 119.800 0.176 0.000 2.360 59 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 59 Q C -0.425 175.685 176.000 0.183 0.000 0.915 59 Q CA 0.184 56.070 55.803 0.139 0.000 0.943 59 Q CB 0.798 29.556 28.738 0.033 0.000 1.064 59 Q HN -0.031 nan 8.270 nan 0.000 0.511 60 V N 1.834 121.902 119.914 0.257 0.000 2.588 60 V HA 0.365 4.485 4.120 0.000 0.000 0.304 60 V C -0.610 175.625 176.094 0.235 0.000 1.042 60 V CA -1.068 61.373 62.300 0.235 0.000 0.877 60 V CB 2.018 33.910 31.823 0.116 0.000 0.996 60 V HN 0.061 nan 8.190 nan 0.000 0.425 61 N N 2.242 121.084 118.700 0.238 0.000 2.531 61 N HA 0.316 5.057 4.740 0.000 0.000 0.268 61 N C -0.933 174.609 175.510 0.054 0.000 1.023 61 N CA 0.019 53.110 53.050 0.069 0.000 0.896 61 N CB 1.854 40.318 38.487 -0.038 0.000 1.233 61 N HN 0.605 nan 8.380 nan 0.000 0.512 62 S N 2.606 118.321 115.700 0.024 0.000 2.457 62 S HA 0.598 5.068 4.470 0.000 0.000 0.289 62 S C -0.882 173.719 174.600 0.002 0.000 1.163 62 S CA -0.426 57.786 58.200 0.020 0.000 1.078 62 S CB 0.259 63.470 63.200 0.019 0.000 0.987 62 S HN 0.319 nan 8.310 nan 0.000 0.482 63 V N 5.953 125.869 119.914 0.004 0.000 2.525 63 V HA 0.400 4.520 4.120 0.000 0.000 0.299 63 V C -0.465 175.628 176.094 -0.000 0.000 1.034 63 V CA -0.811 61.486 62.300 -0.005 0.000 0.863 63 V CB 1.898 33.715 31.823 -0.010 0.000 0.999 63 V HN 0.683 nan 8.190 nan 0.000 0.423 64 V N 4.410 124.322 119.914 -0.003 0.000 2.406 64 V HA 0.879 4.999 4.120 0.000 0.000 0.272 64 V C 0.433 176.525 176.094 -0.004 0.000 1.043 64 V CA 0.294 62.593 62.300 -0.001 0.000 0.915 64 V CB 0.904 32.725 31.823 -0.002 0.000 0.988 64 V HN 1.129 nan 8.190 nan 0.000 0.466 65 A N 3.920 126.739 122.820 -0.002 0.000 2.586 65 A HA 0.585 4.905 4.320 0.000 0.000 0.291 65 A C -1.518 176.065 177.584 -0.001 0.000 1.062 65 A CA -0.636 51.399 52.037 -0.003 0.000 0.666 65 A CB 1.537 20.534 19.000 -0.005 0.000 1.281 65 A HN 0.598 nan 8.150 nan 0.000 0.421 66 D N 1.284 121.682 120.400 -0.004 0.000 2.359 66 D HA 0.267 4.907 4.640 0.000 0.000 0.230 66 D C 0.718 177.017 176.300 -0.003 0.000 1.118 66 D CA 0.084 54.082 54.000 -0.004 0.000 0.844 66 D CB 1.752 42.548 40.800 -0.007 0.000 1.059 66 D HN 0.313 nan 8.370 nan 0.000 0.493 67 V N 3.968 123.883 119.914 0.001 0.000 3.241 67 V HA -0.142 3.978 4.120 0.000 0.000 0.269 67 V C 1.949 178.041 176.094 -0.003 0.000 1.151 67 V CA 2.357 64.658 62.300 0.002 0.000 1.158 67 V CB -0.491 31.337 31.823 0.010 0.000 0.764 67 V HN 0.761 nan 8.190 nan 0.000 0.508 68 T N -2.631 111.919 114.554 -0.007 0.000 3.065 68 T HA 0.061 4.411 4.350 0.000 0.000 0.252 68 T C 0.851 175.540 174.700 -0.017 0.000 1.099 68 T CA 0.605 62.696 62.100 -0.014 0.000 1.063 68 T CB -0.380 68.478 68.868 -0.016 0.000 0.948 68 T HN 0.616 nan 8.240 nan 0.000 0.506 69 T N -0.696 113.850 114.554 -0.013 0.000 2.929 69 T HA 0.447 4.797 4.350 0.000 0.000 0.284 69 T C 0.880 175.573 174.700 -0.011 0.000 1.014 69 T CA -0.856 61.236 62.100 -0.014 0.000 1.051 69 T CB 1.865 70.725 68.868 -0.013 0.000 1.028 69 T HN -0.121 nan 8.240 nan 0.000 0.485 70 E N 1.337 121.530 120.200 -0.011 0.000 2.085 70 E HA -0.169 4.181 4.350 0.000 0.000 0.194 70 E C 1.543 178.139 176.600 -0.006 0.000 0.994 70 E CA 1.744 58.140 56.400 -0.008 0.000 0.801 70 E CB -0.363 29.333 29.700 -0.008 0.000 0.743 70 E HN 0.943 nan 8.360 nan 0.000 0.453 71 D N -0.151 120.244 120.400 -0.008 0.000 2.117 71 D HA -0.096 4.544 4.640 0.000 0.000 0.197 71 D C 2.051 178.346 176.300 -0.008 0.000 0.987 71 D CA 1.660 55.655 54.000 -0.008 0.000 0.829 71 D CB -0.388 40.407 40.800 -0.010 0.000 0.961 71 D HN 0.184 nan 8.370 nan 0.000 0.460 72 G N -0.441 108.354 108.800 -0.008 0.000 2.418 72 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 72 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 72 G C 1.598 176.495 174.900 -0.005 0.000 1.158 72 G CA 0.770 45.866 45.100 -0.007 0.000 0.771 72 G HN 0.344 nan 8.290 nan 0.000 0.545 73 Q N 0.245 120.043 119.800 -0.003 0.000 2.050 73 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 73 Q C 2.223 178.224 176.000 0.001 0.000 0.980 73 Q CA 1.422 57.226 55.803 0.001 0.000 0.840 73 Q CB -0.102 28.638 28.738 0.003 0.000 0.898 73 Q HN 0.337 nan 8.270 nan 0.000 0.424 74 D N 0.351 120.750 120.400 -0.000 0.000 2.144 74 D HA -0.179 4.461 4.640 0.000 0.000 0.199 74 D C 1.896 178.189 176.300 -0.012 0.000 0.984 74 D CA 1.130 55.129 54.000 -0.001 0.000 0.834 74 D CB -0.174 40.626 40.800 -0.000 0.000 0.955 74 D HN 0.139 nan 8.370 nan 0.000 0.465 75 Q N 0.692 120.483 119.800 -0.015 0.000 2.084 75 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 75 Q C 2.122 178.105 176.000 -0.028 0.000 0.978 75 Q CA 1.066 56.855 55.803 -0.023 0.000 0.844 75 Q CB -0.402 28.325 28.738 -0.020 0.000 0.898 75 Q HN 0.322 nan 8.270 nan 0.000 0.426 76 I N -0.395 120.164 120.570 -0.019 0.000 2.127 76 I HA -0.291 3.879 4.170 0.000 0.000 0.241 76 I C 2.070 178.171 176.117 -0.027 0.000 1.075 76 I CA 1.260 62.550 61.300 -0.016 0.000 1.334 76 I CB -0.283 37.714 38.000 -0.005 0.000 1.040 76 I HN 0.226 nan 8.210 nan 0.000 0.405 77 I N 0.599 121.152 120.570 -0.027 0.000 2.163 77 I HA -0.274 3.896 4.170 0.000 0.000 0.240 77 I C 2.103 178.163 176.117 -0.095 0.000 1.081 77 I CA 1.803 63.071 61.300 -0.052 0.000 1.353 77 I CB -0.555 37.431 38.000 -0.022 0.000 1.054 77 I HN 0.228 nan 8.210 nan 0.000 0.407 78 N N 0.216 118.873 118.700 -0.072 0.000 2.120 78 N HA -0.191 4.549 4.740 0.000 0.000 0.188 78 N C 1.930 177.381 175.510 -0.098 0.000 1.024 78 N CA 1.570 54.571 53.050 -0.082 0.000 0.852 78 N CB -0.119 38.339 38.487 -0.048 0.000 1.003 78 N HN 0.371 nan 8.380 nan 0.000 0.424 79 S N -0.155 115.491 115.700 -0.091 0.000 2.402 79 S HA -0.064 4.406 4.470 0.000 0.000 0.229 79 S C 1.933 176.427 174.600 -0.176 0.000 1.021 79 S CA 1.104 59.231 58.200 -0.121 0.000 0.974 79 S CB -0.514 62.627 63.200 -0.099 0.000 0.800 79 S HN 0.162 nan 8.310 nan 0.000 0.484 80 T N 3.061 117.539 114.554 -0.127 0.000 2.777 80 T HA 0.142 4.492 4.350 0.000 0.000 0.266 80 T C 1.706 176.341 174.700 -0.109 0.000 1.040 80 T CA 1.375 63.421 62.100 -0.091 0.000 1.141 80 T CB -0.484 68.397 68.868 0.020 0.000 0.868 80 T HN 0.317 nan 8.240 nan 0.000 0.444 81 L N 0.377 121.520 121.223 -0.133 0.000 2.056 81 L HA -0.037 4.303 4.340 0.000 0.000 0.207 81 L C 2.607 179.408 176.870 -0.115 0.000 1.078 81 L CA 1.318 56.079 54.840 -0.131 0.000 0.749 81 L CB -0.434 41.503 42.059 -0.203 0.000 0.901 81 L HN 0.167 nan 8.230 nan 0.000 0.433 82 K N -0.491 119.827 120.400 -0.137 0.000 2.211 82 K HA -0.207 4.113 4.320 0.000 0.000 0.203 82 K C 2.108 178.600 176.600 -0.179 0.000 1.050 82 K CA 1.018 57.229 56.287 -0.127 0.000 0.945 82 K CB 0.045 32.478 32.500 -0.112 0.000 0.732 82 K HN 0.153 nan 8.250 nan 0.000 0.451 83 Q N -0.320 119.290 119.800 -0.316 0.000 2.226 83 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 83 Q C 1.026 176.738 176.000 -0.481 0.000 0.945 83 Q CA 1.396 56.886 55.803 -0.522 0.000 0.861 83 Q CB 0.250 28.429 28.738 -0.932 0.000 0.953 83 Q HN 0.168 nan 8.270 nan 0.000 0.490 84 F N -1.412 118.515 119.950 -0.038 0.000 2.720 84 F HA 0.475 5.002 4.527 0.000 0.000 0.301 84 F C 1.561 177.343 175.800 -0.030 0.000 1.103 84 F CA 0.291 58.272 58.000 -0.032 0.000 1.291 84 F CB 0.546 39.523 39.000 -0.038 0.000 1.086 84 F HN 0.226 nan 8.300 nan 0.000 0.592 85 G N 1.002 109.854 108.800 0.087 0.000 2.205 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 85 G C 0.329 175.255 174.900 0.044 0.000 0.980 85 G CA 0.586 45.714 45.100 0.048 0.000 0.632 85 G HN 0.574 nan 8.290 nan 0.000 0.533 86 K N -1.490 118.946 120.400 0.060 0.000 2.755 86 K HA 0.741 5.061 4.320 0.000 0.000 0.294 86 K C -1.533 175.085 176.600 0.030 0.000 1.060 86 K CA -1.231 55.078 56.287 0.036 0.000 0.845 86 K CB 0.874 33.404 32.500 0.049 0.000 1.539 86 K HN 0.350 nan 8.250 nan 0.000 0.379 87 I N 1.209 121.793 120.570 0.022 0.000 2.512 87 I HA 0.223 4.393 4.170 0.000 0.000 0.287 87 I C -0.537 175.590 176.117 0.016 0.000 1.069 87 I CA -0.688 60.617 61.300 0.009 0.000 1.056 87 I CB 2.049 40.050 38.000 0.002 0.000 1.229 87 I HN 0.695 nan 8.210 nan 0.000 0.429 88 D N 3.940 124.329 120.400 -0.018 0.000 2.394 88 D HA 0.178 4.818 4.640 0.000 0.000 0.226 88 D C 0.133 176.420 176.300 -0.023 0.000 0.990 88 D CA 1.138 55.135 54.000 -0.005 0.000 0.902 88 D CB 1.538 42.337 40.800 -0.003 0.000 1.038 88 D HN 0.154 nan 8.370 nan 0.000 0.499 89 V N 1.672 121.533 119.914 -0.088 0.000 2.760 89 V HA 0.347 4.467 4.120 0.000 0.000 0.309 89 V C -1.173 174.844 176.094 -0.129 0.000 1.077 89 V CA -0.949 61.281 62.300 -0.116 0.000 0.910 89 V CB 2.954 34.640 31.823 -0.229 0.000 1.008 89 V HN -0.042 nan 8.190 nan 0.000 0.424 90 L N 5.270 126.453 121.223 -0.067 0.000 2.349 90 L HA 0.802 5.142 4.340 0.000 0.000 0.278 90 L C -0.834 176.022 176.870 -0.023 0.000 0.996 90 L CA -0.310 54.504 54.840 -0.044 0.000 0.825 90 L CB 1.770 43.831 42.059 0.003 0.000 1.243 90 L HN 0.535 nan 8.230 nan 0.000 0.412 91 V N 6.213 126.110 119.914 -0.027 0.000 2.334 91 V HA 0.523 4.643 4.120 0.000 0.000 0.281 91 V C -0.566 175.549 176.094 0.036 0.000 1.016 91 V CA -0.475 61.839 62.300 0.023 0.000 0.832 91 V CB 1.093 32.948 31.823 0.054 0.000 0.999 91 V HN 0.854 nan 8.190 nan 0.000 0.439 92 N N 5.433 124.163 118.700 0.050 0.000 2.663 92 N HA 0.119 4.859 4.740 0.000 0.000 0.250 92 N C 0.569 176.116 175.510 0.061 0.000 1.129 92 N CA 0.248 53.331 53.050 0.054 0.000 0.995 92 N CB 0.807 39.332 38.487 0.063 0.000 1.324 92 N HN 0.899 nan 8.380 nan 0.000 0.512 93 N N 1.312 120.049 118.700 0.063 0.000 2.454 93 N HA 0.037 4.778 4.740 0.000 0.000 0.177 93 N C 0.251 175.814 175.510 0.087 0.000 1.049 93 N CA -0.145 52.950 53.050 0.074 0.000 0.887 93 N CB 0.272 38.803 38.487 0.074 0.000 1.095 93 N HN 0.360 nan 8.380 nan 0.000 0.446 94 A N -0.193 122.673 122.820 0.077 0.000 2.567 94 A HA 0.507 4.827 4.320 0.000 0.000 0.240 94 A C 0.622 178.273 177.584 0.111 0.000 1.053 94 A CA 0.751 52.839 52.037 0.085 0.000 0.755 94 A CB -0.612 18.423 19.000 0.059 0.000 0.978 94 A HN 0.512 nan 8.150 nan 0.000 0.507 95 G N -0.507 108.385 108.800 0.153 0.000 2.368 95 G HA2 0.805 4.765 3.960 0.000 0.000 0.293 95 G HA3 0.805 4.765 3.960 0.000 0.000 0.293 95 G C -0.945 174.118 174.900 0.273 0.000 1.467 95 G CA 0.217 45.450 45.100 0.220 0.000 0.804 95 G HN 2.323 nan 8.290 nan 0.000 0.535 96 A N -1.272 121.729 122.820 0.302 0.000 2.581 96 A HA 0.867 5.187 4.320 0.000 0.000 0.294 96 A C -0.454 177.039 177.584 -0.152 0.000 1.035 96 A CA 0.286 52.318 52.037 -0.008 0.000 0.684 96 A CB 0.797 19.692 19.000 -0.175 0.000 1.282 96 A HN 2.514 nan 8.150 nan 0.000 0.417 97 A N 2.567 124.947 122.820 -0.734 0.000 2.798 97 A HA 0.547 4.867 4.320 0.000 0.000 0.316 97 A C 0.231 177.642 177.584 -0.289 0.000 1.506 97 A CA -0.340 51.290 52.037 -0.679 0.000 1.162 97 A CB -0.765 17.577 19.000 -1.096 0.000 1.138 97 A HN 0.760 nan 8.150 nan 0.000 0.532 98 I N 4.246 124.794 120.570 -0.037 0.000 2.742 98 I HA 0.071 4.241 4.170 0.000 0.000 0.287 98 I C -1.691 174.512 176.117 0.143 0.000 1.186 98 I CA -1.575 59.734 61.300 0.015 0.000 1.417 98 I CB -0.396 37.633 38.000 0.048 0.000 1.377 98 I HN 0.416 nan 8.210 nan 0.000 0.556 99 P HA 0.123 nan 4.420 nan 0.000 0.279 99 P C -0.468 176.846 177.300 0.024 0.000 1.252 99 P CA -0.506 62.700 63.100 0.176 0.000 0.811 99 P CB 1.337 33.099 31.700 0.102 0.000 1.035 100 D N 0.965 121.334 120.400 -0.051 0.000 2.350 100 D HA 0.122 4.762 4.640 0.000 0.000 0.249 100 D C 1.253 177.461 176.300 -0.154 0.000 1.119 100 D CA -0.200 53.717 54.000 -0.139 0.000 0.886 100 D CB 1.486 42.185 40.800 -0.167 0.000 1.195 100 D HN 0.323 nan 8.370 nan 0.000 0.437 101 A N 3.882 126.524 122.820 -0.296 0.000 2.076 101 A HA -0.175 4.145 4.320 0.000 0.000 0.220 101 A C 1.177 178.749 177.584 -0.021 0.000 1.160 101 A CA 1.038 52.930 52.037 -0.241 0.000 0.653 101 A CB -0.378 18.393 19.000 -0.381 0.000 0.801 101 A HN 0.544 nan 8.150 nan 0.000 0.455 102 F N -0.847 119.097 119.950 -0.010 0.000 2.639 102 F HA 0.423 4.950 4.527 0.000 0.000 0.300 102 F C 1.723 177.508 175.800 -0.024 0.000 1.109 102 F CA -0.778 57.213 58.000 -0.015 0.000 1.335 102 F CB -0.803 38.188 39.000 -0.015 0.000 1.014 102 F HN 0.277 nan 8.300 nan 0.000 0.537 103 G N 0.655 109.509 108.800 0.090 0.000 2.166 103 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 103 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 103 G C 0.424 175.319 174.900 -0.008 0.000 0.986 103 G CA 0.611 45.733 45.100 0.037 0.000 0.683 103 G HN 0.324 nan 8.290 nan 0.000 0.527 104 T N 1.331 115.874 114.554 -0.018 0.000 2.907 104 T HA 0.554 4.904 4.350 0.000 0.000 0.298 104 T C 0.788 175.362 174.700 -0.210 0.000 1.017 104 T CA 0.730 62.792 62.100 -0.064 0.000 1.118 104 T CB 1.475 70.338 68.868 -0.009 0.000 0.948 104 T HN 0.931 nan 8.240 nan 0.000 0.531 105 T N -0.647 113.774 114.554 -0.221 0.000 2.888 105 T HA 0.840 5.190 4.350 0.000 0.000 0.288 105 T C 0.382 174.936 174.700 -0.242 0.000 1.063 105 T CA -0.162 61.719 62.100 -0.365 0.000 1.010 105 T CB 1.632 70.320 68.868 -0.300 0.000 1.214 105 T HN 1.199 nan 8.240 nan 0.000 0.533 106 G N 0.394 109.037 108.800 -0.261 0.000 2.681 106 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 106 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 106 G C 0.680 175.455 174.900 -0.209 0.000 1.353 106 G CA 0.162 45.156 45.100 -0.178 0.000 0.872 106 G HN 1.203 nan 8.290 nan 0.000 0.557 107 T N 0.562 115.032 114.554 -0.139 0.000 2.849 107 T HA -0.068 4.282 4.350 0.000 0.000 0.270 107 T C 1.719 176.371 174.700 -0.080 0.000 1.066 107 T CA 2.045 64.076 62.100 -0.116 0.000 1.130 107 T CB -0.295 68.537 68.868 -0.060 0.000 0.864 107 T HN 0.546 nan 8.240 nan 0.000 0.481 108 D N 1.280 121.637 120.400 -0.071 0.000 2.348 108 D HA -0.005 4.635 4.640 0.000 0.000 0.216 108 D C 0.959 177.250 176.300 -0.015 0.000 0.970 108 D CA 0.354 54.337 54.000 -0.028 0.000 0.889 108 D CB -0.161 40.626 40.800 -0.022 0.000 0.912 108 D HN 0.523 nan 8.370 nan 0.000 0.524 109 Q N 0.825 120.579 119.800 -0.077 0.000 2.310 109 Q HA 0.158 4.498 4.340 0.000 0.000 0.315 109 Q C 0.818 176.915 176.000 0.161 0.000 1.081 109 Q CA 0.168 55.955 55.803 -0.027 0.000 0.981 109 Q CB 0.547 29.193 28.738 -0.154 0.000 1.184 109 Q HN 0.103 nan 8.270 nan 0.000 0.389 110 G N 1.636 110.496 108.800 0.101 0.000 2.554 110 G HA2 0.017 3.977 3.960 0.000 0.000 0.238 110 G HA3 0.017 3.977 3.960 0.000 0.000 0.238 110 G C 0.670 175.637 174.900 0.112 0.000 1.259 110 G CA -0.485 44.666 45.100 0.086 0.000 0.843 110 G HN 0.722 nan 8.290 nan 0.000 0.582 111 I N 0.567 121.160 120.570 0.038 0.000 2.454 111 I HA -0.128 4.042 4.170 0.000 0.000 0.254 111 I C 2.182 178.307 176.117 0.014 0.000 1.156 111 I CA 1.481 62.745 61.300 -0.061 0.000 1.433 111 I CB -0.214 37.775 38.000 -0.018 0.000 1.082 111 I HN 0.721 nan 8.210 nan 0.000 0.432 112 D N 0.088 120.536 120.400 0.081 0.000 2.149 112 D HA -0.207 4.433 4.640 0.000 0.000 0.198 112 D C 2.021 178.354 176.300 0.055 0.000 0.990 112 D CA 1.394 55.463 54.000 0.114 0.000 0.839 112 D CB 0.002 40.819 40.800 0.028 0.000 0.948 112 D HN 0.302 nan 8.370 nan 0.000 0.460 113 I N 0.290 120.873 120.570 0.021 0.000 2.546 113 I HA -0.164 4.007 4.170 0.000 0.000 0.255 113 I C 1.970 178.076 176.117 -0.019 0.000 1.163 113 I CA 0.713 62.049 61.300 0.059 0.000 1.457 113 I CB -1.423 36.677 38.000 0.166 0.000 1.092 113 I HN 0.219 nan 8.210 nan 0.000 0.434 114 Y N 2.123 122.098 120.300 -0.540 0.000 2.114 114 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 114 Y C 2.739 178.382 175.900 -0.429 0.000 1.143 114 Y CA 1.997 59.527 58.100 -0.949 0.000 1.135 114 Y CB -0.761 36.853 38.460 -1.411 0.000 0.980 114 Y HN 0.249 nan 8.280 nan 0.000 0.499 115 H N -0.146 118.713 119.070 -0.352 0.000 2.353 115 H HA -0.091 4.465 4.556 0.000 0.000 0.300 115 H C 2.169 177.354 175.328 -0.238 0.000 1.090 115 H CA 2.053 57.895 56.048 -0.343 0.000 1.327 115 H CB -0.044 29.637 29.762 -0.135 0.000 1.383 115 H HN 0.282 nan 8.280 nan 0.000 0.508 116 K N -0.253 120.136 120.400 -0.018 0.000 2.057 116 K HA -0.090 4.231 4.320 0.000 0.000 0.206 116 K C 2.213 178.798 176.600 -0.026 0.000 1.050 116 K CA 1.687 57.964 56.287 -0.017 0.000 0.935 116 K CB -0.037 32.464 32.500 0.002 0.000 0.715 116 K HN 0.218 nan 8.250 nan 0.000 0.439 117 T N 1.798 116.344 114.554 -0.015 0.000 2.674 117 T HA -0.127 4.223 4.350 0.000 0.000 0.265 117 T C 1.794 176.489 174.700 -0.009 0.000 1.039 117 T CA 1.186 63.319 62.100 0.055 0.000 1.150 117 T CB -0.181 68.793 68.868 0.178 0.000 0.864 117 T HN 0.003 nan 8.240 nan 0.000 0.427 118 L N 0.764 121.894 121.223 -0.156 0.000 2.141 118 L HA 0.085 4.426 4.340 0.000 0.000 0.209 118 L C 2.426 179.216 176.870 -0.133 0.000 1.094 118 L CA 1.402 56.132 54.840 -0.184 0.000 0.763 118 L CB -0.424 41.403 42.059 -0.387 0.000 0.908 118 L HN 0.129 nan 8.230 nan 0.000 0.437 119 K N -0.617 119.712 120.400 -0.118 0.000 2.211 119 K HA -0.172 4.148 4.320 0.000 0.000 0.203 119 K C 1.981 178.553 176.600 -0.047 0.000 1.050 119 K CA 1.086 57.327 56.287 -0.077 0.000 0.945 119 K CB 0.064 32.530 32.500 -0.057 0.000 0.732 119 K HN 0.149 nan 8.250 nan 0.000 0.451 120 L N 0.904 122.114 121.223 -0.023 0.000 2.121 120 L HA 0.030 4.370 4.340 0.000 0.000 0.200 120 L C 1.282 178.165 176.870 0.020 0.000 1.077 120 L CA 1.530 56.374 54.840 0.007 0.000 0.766 120 L CB -0.400 41.678 42.059 0.032 0.000 0.931 120 L HN 0.087 nan 8.230 nan 0.000 0.452 121 N N -0.596 118.127 118.700 0.039 0.000 2.494 121 N HA -0.046 4.694 4.740 0.000 0.000 0.182 121 N C 1.333 176.833 175.510 -0.016 0.000 1.076 121 N CA 1.227 54.304 53.050 0.044 0.000 0.908 121 N CB 0.778 39.317 38.487 0.087 0.000 0.967 121 N HN 0.341 nan 8.380 nan 0.000 0.449 122 L N -0.114 121.076 121.223 -0.055 0.000 2.769 122 L HA 0.147 4.487 4.340 0.000 0.000 0.175 122 L C 2.152 178.927 176.870 -0.158 0.000 1.099 122 L CA 0.557 55.331 54.840 -0.110 0.000 0.876 122 L CB -0.608 41.383 42.059 -0.112 0.000 1.498 122 L HN -0.189 nan 8.230 nan 0.000 0.499 123 Q N 0.260 119.980 119.800 -0.133 0.000 2.077 123 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 123 Q C 1.946 177.882 176.000 -0.107 0.000 0.989 123 Q CA 2.509 58.234 55.803 -0.131 0.000 0.853 123 Q CB -0.210 28.472 28.738 -0.094 0.000 0.907 123 Q HN 0.636 nan 8.270 nan 0.000 0.418 124 A N -0.148 122.631 122.820 -0.070 0.000 1.908 124 A HA -0.159 4.161 4.320 0.000 0.000 0.218 124 A C 2.214 179.775 177.584 -0.038 0.000 1.181 124 A CA 1.649 53.662 52.037 -0.040 0.000 0.627 124 A CB -0.769 18.221 19.000 -0.017 0.000 0.818 124 A HN 0.330 nan 8.150 nan 0.000 0.445 125 V N 0.139 120.020 119.914 -0.056 0.000 2.343 125 V HA -0.264 3.856 4.120 0.000 0.000 0.247 125 V C 2.408 178.472 176.094 -0.051 0.000 1.051 125 V CA 2.041 64.323 62.300 -0.030 0.000 1.036 125 V CB -0.646 31.161 31.823 -0.027 0.000 0.654 125 V HN 0.584 nan 8.190 nan 0.000 0.451 126 I N -0.297 120.132 120.570 -0.235 0.000 2.252 126 I HA -0.200 3.970 4.170 0.000 0.000 0.245 126 I C 2.531 178.626 176.117 -0.037 0.000 1.102 126 I CA 1.527 62.643 61.300 -0.306 0.000 1.385 126 I CB -0.408 37.275 38.000 -0.528 0.000 1.064 126 I HN 0.373 nan 8.210 nan 0.000 0.414 127 E N 0.297 120.470 120.200 -0.044 0.000 2.152 127 E HA -0.160 4.190 4.350 0.000 0.000 0.192 127 E C 2.261 178.877 176.600 0.027 0.000 0.983 127 E CA 1.017 57.416 56.400 -0.002 0.000 0.818 127 E CB -0.035 29.657 29.700 -0.014 0.000 0.758 127 E HN 0.389 nan 8.360 nan 0.000 0.467 128 M N 0.417 120.034 119.600 0.028 0.000 2.175 128 M HA -0.075 4.405 4.480 0.000 0.000 0.264 128 M C 2.231 178.572 176.300 0.070 0.000 1.063 128 M CA 1.289 56.615 55.300 0.043 0.000 1.119 128 M CB -1.002 31.620 32.600 0.037 0.000 1.377 128 M HN 0.031 nan 8.290 nan 0.000 0.415 129 T N 0.765 115.381 114.554 0.103 0.000 2.674 129 T HA -0.133 4.217 4.350 0.000 0.000 0.265 129 T C 1.926 176.688 174.700 0.103 0.000 1.039 129 T CA 1.337 63.519 62.100 0.136 0.000 1.150 129 T CB -0.071 68.962 68.868 0.274 0.000 0.864 129 T HN 0.365 nan 8.240 nan 0.000 0.427 130 K N 0.891 121.355 120.400 0.106 0.000 2.097 130 K HA -0.042 4.278 4.320 0.000 0.000 0.206 130 K C 2.349 178.971 176.600 0.036 0.000 1.049 130 K CA 1.144 57.471 56.287 0.068 0.000 0.933 130 K CB -0.047 32.492 32.500 0.066 0.000 0.717 130 K HN 0.260 nan 8.250 nan 0.000 0.442 131 K N 0.504 120.934 120.400 0.050 0.000 2.228 131 K HA -0.060 4.260 4.320 0.000 0.000 0.202 131 K C 2.017 178.688 176.600 0.119 0.000 1.051 131 K CA 1.148 57.473 56.287 0.063 0.000 0.960 131 K CB 0.199 32.736 32.500 0.061 0.000 0.743 131 K HN 0.116 nan 8.250 nan 0.000 0.458 132 V N -1.263 118.720 119.914 0.115 0.000 3.052 132 V HA 0.000 4.120 4.120 0.000 0.000 0.254 132 V C 2.083 178.237 176.094 0.100 0.000 1.100 132 V CA 0.721 63.131 62.300 0.185 0.000 1.112 132 V CB -0.248 31.639 31.823 0.108 0.000 0.738 132 V HN 0.122 nan 8.190 nan 0.000 0.469 133 K N 1.889 122.294 120.400 0.008 0.000 2.052 133 K HA -0.185 4.135 4.320 0.000 0.000 0.215 133 K C 0.146 176.631 176.600 -0.192 0.000 1.053 133 K CA 2.607 58.850 56.287 -0.073 0.000 0.934 133 K CB -1.419 31.037 32.500 -0.074 0.000 0.717 133 K HN 0.539 nan 8.250 nan 0.000 0.450 134 P HA -0.179 nan 4.420 nan 0.000 0.216 134 P C 0.835 177.893 177.300 -0.404 0.000 1.150 134 P CA 1.567 64.413 63.100 -0.423 0.000 0.837 134 P CB -0.250 31.140 31.700 -0.516 0.000 0.786 135 H N -0.523 118.511 119.070 -0.061 0.000 2.436 135 H HA 0.119 4.675 4.556 0.000 0.000 0.294 135 H C 2.254 177.561 175.328 -0.035 0.000 1.048 135 H CA 0.717 56.742 56.048 -0.038 0.000 1.353 135 H CB -0.557 29.193 29.762 -0.020 0.000 1.414 135 H HN 0.185 nan 8.280 nan 0.000 0.536 136 L N 0.250 121.502 121.223 0.048 0.000 2.240 136 L HA -0.075 4.266 4.340 0.000 0.000 0.211 136 L C 2.509 179.373 176.870 -0.010 0.000 1.106 136 L CA 0.250 55.107 54.840 0.027 0.000 0.793 136 L CB -0.137 41.938 42.059 0.026 0.000 0.927 136 L HN 0.041 nan 8.230 nan 0.000 0.446 137 V N 0.313 120.167 119.914 -0.099 0.000 2.307 137 V HA -0.269 3.851 4.120 0.000 0.000 0.245 137 V C 2.754 178.814 176.094 -0.056 0.000 1.045 137 V CA 1.878 64.086 62.300 -0.152 0.000 1.024 137 V CB -0.714 30.866 31.823 -0.405 0.000 0.651 137 V HN 0.474 nan 8.190 nan 0.000 0.449 138 A N 0.402 123.192 122.820 -0.050 0.000 1.930 138 A HA -0.157 4.163 4.320 0.000 0.000 0.217 138 A C 2.379 179.978 177.584 0.025 0.000 1.175 138 A CA 2.087 54.120 52.037 -0.006 0.000 0.627 138 A CB -0.482 18.521 19.000 0.005 0.000 0.815 138 A HN 0.684 nan 8.150 nan 0.000 0.443 139 S N -1.668 114.053 115.700 0.035 0.000 2.556 139 S HA 0.177 4.647 4.470 0.000 0.000 0.216 139 S C 0.527 175.158 174.600 0.052 0.000 0.970 139 S CA 0.388 58.615 58.200 0.045 0.000 0.912 139 S CB -0.310 62.919 63.200 0.049 0.000 0.790 139 S HN 0.458 nan 8.310 nan 0.000 0.504 140 K N 1.476 121.909 120.400 0.056 0.000 3.451 140 K HA -0.130 4.190 4.320 0.000 0.000 0.273 140 K C 0.688 177.333 176.600 0.074 0.000 0.944 140 K CA 0.168 56.501 56.287 0.077 0.000 0.734 140 K CB -2.071 30.480 32.500 0.085 0.000 1.437 140 K HN 0.621 nan 8.250 nan 0.000 0.454 141 G N 0.750 109.588 108.800 0.062 0.000 2.582 141 G HA2 0.469 4.429 3.960 0.000 0.000 0.232 141 G HA3 0.469 4.429 3.960 0.000 0.000 0.232 141 G C -0.372 174.561 174.900 0.056 0.000 1.458 141 G CA -0.309 44.825 45.100 0.057 0.000 1.062 141 G HN 0.331 nan 8.290 nan 0.000 0.566 142 E N -1.858 118.368 120.200 0.043 0.000 2.430 142 E HA 0.534 4.885 4.350 0.000 0.000 0.279 142 E C -1.389 175.228 176.600 0.027 0.000 1.003 142 E CA -0.602 55.822 56.400 0.039 0.000 0.801 142 E CB 2.651 32.383 29.700 0.053 0.000 1.313 142 E HN 0.277 nan 8.360 nan 0.000 0.459 143 I N 1.289 121.876 120.570 0.028 0.000 2.582 143 I HA 0.433 4.603 4.170 0.000 0.000 0.292 143 I C -1.167 174.973 176.117 0.039 0.000 1.066 143 I CA -1.099 60.220 61.300 0.031 0.000 1.053 143 I CB 2.098 40.119 38.000 0.036 0.000 1.241 143 I HN 0.172 nan 8.210 nan 0.000 0.421 144 V N 5.522 125.465 119.914 0.049 0.000 2.409 144 V HA 0.403 4.524 4.120 0.000 0.000 0.290 144 V C -0.397 175.736 176.094 0.065 0.000 1.017 144 V CA -0.795 61.542 62.300 0.063 0.000 0.841 144 V CB 1.557 33.433 31.823 0.088 0.000 1.003 144 V HN 0.644 nan 8.190 nan 0.000 0.426 145 N N 2.589 121.328 118.700 0.064 0.000 2.489 145 N HA 0.631 5.371 4.740 0.000 0.000 0.284 145 N C -0.719 174.827 175.510 0.060 0.000 1.158 145 N CA -0.438 52.653 53.050 0.068 0.000 0.965 145 N CB 2.404 40.939 38.487 0.080 0.000 1.195 145 N HN 0.370 nan 8.380 nan 0.000 0.506 146 V N 0.667 120.616 119.914 0.058 0.000 2.350 146 V HA 0.281 4.401 4.120 0.000 0.000 0.285 146 V C 0.721 176.838 176.094 0.038 0.000 1.014 146 V CA -0.401 61.929 62.300 0.050 0.000 0.831 146 V CB 0.899 32.757 31.823 0.058 0.000 1.000 146 V HN 0.701 nan 8.190 nan 0.000 0.433 147 S N 3.484 119.195 115.700 0.020 0.000 3.161 147 S HA 0.759 5.229 4.470 0.000 0.000 0.214 147 S C 0.226 174.809 174.600 -0.028 0.000 1.105 147 S CA 0.361 58.555 58.200 -0.010 0.000 1.369 147 S CB 1.364 64.559 63.200 -0.009 0.000 0.959 147 S HN 0.948 nan 8.310 nan 0.000 0.572 148 S N -1.304 114.369 115.700 -0.044 0.000 2.614 148 S HA 0.223 4.693 4.470 0.000 0.000 0.280 148 S C 0.398 174.982 174.600 -0.027 0.000 1.111 148 S CA -0.121 58.056 58.200 -0.038 0.000 0.847 148 S CB 0.030 63.197 63.200 -0.054 0.000 1.079 148 S HN 0.768 nan 8.310 nan 0.000 0.452 149 I N 1.571 122.139 120.570 -0.004 0.000 2.916 149 I HA 0.096 4.266 4.170 0.000 0.000 0.267 149 I C 1.428 177.554 176.117 0.015 0.000 1.263 149 I CA 0.848 62.152 61.300 0.007 0.000 1.471 149 I CB -0.436 37.573 38.000 0.016 0.000 1.089 149 I HN 0.379 nan 8.210 nan 0.000 0.468 150 V N 1.977 121.903 119.914 0.020 0.000 3.078 150 V HA -0.127 3.994 4.120 0.000 0.000 0.265 150 V C 2.919 179.012 176.094 -0.003 0.000 1.122 150 V CA 1.488 63.812 62.300 0.041 0.000 1.141 150 V CB -0.726 31.164 31.823 0.111 0.000 0.735 150 V HN 0.635 nan 8.190 nan 0.000 0.498 151 A N -0.544 122.255 122.820 -0.035 0.000 2.067 151 A HA 0.389 4.709 4.320 0.000 0.000 0.219 151 A C 1.321 178.904 177.584 -0.002 0.000 1.158 151 A CA 1.486 53.503 52.037 -0.032 0.000 0.661 151 A CB -0.292 18.686 19.000 -0.036 0.000 0.801 151 A HN 0.961 nan 8.150 nan 0.000 0.452 152 G N -2.095 106.710 108.800 0.008 0.000 2.359 152 G HA2 0.223 4.183 3.960 0.000 0.000 0.303 152 G HA3 0.223 4.183 3.960 0.000 0.000 0.303 152 G C -2.222 172.686 174.900 0.014 0.000 1.293 152 G CA -0.065 45.044 45.100 0.015 0.000 0.964 152 G HN 0.022 nan 8.290 nan 0.000 0.531 153 P HA 0.052 nan 4.420 nan 0.000 0.241 153 P C 0.525 177.837 177.300 0.020 0.000 1.191 153 P CA 0.611 63.721 63.100 0.016 0.000 0.771 153 P CB 0.285 31.993 31.700 0.013 0.000 0.929 154 Q N 0.199 120.013 119.800 0.024 0.000 2.354 154 Q HA 0.472 4.812 4.340 0.000 0.000 0.244 154 Q C 0.288 176.308 176.000 0.033 0.000 0.969 154 Q CA -0.611 55.209 55.803 0.029 0.000 0.885 154 Q CB 0.678 29.436 28.738 0.033 0.000 1.241 154 Q HN 0.079 nan 8.270 nan 0.000 0.461 155 A N 1.974 124.814 122.820 0.034 0.000 2.386 155 A HA 0.168 4.488 4.320 0.000 0.000 0.248 155 A C -0.435 177.178 177.584 0.048 0.000 1.082 155 A CA -0.239 51.819 52.037 0.035 0.000 0.789 155 A CB 0.466 19.483 19.000 0.029 0.000 1.025 155 A HN 0.591 nan 8.150 nan 0.000 0.490 156 Q N 1.424 121.256 119.800 0.053 0.000 2.932 156 Q HA 0.224 4.565 4.340 0.000 0.000 0.248 156 Q C -2.247 173.791 176.000 0.064 0.000 0.982 156 Q CA -1.355 54.496 55.803 0.080 0.000 0.730 156 Q CB 1.488 30.292 28.738 0.110 0.000 1.249 156 Q HN 0.674 nan 8.270 nan 0.000 0.476 157 P HA -0.049 nan 4.420 nan 0.000 0.242 157 P C 0.024 177.320 177.300 -0.007 0.000 1.197 157 P CA 0.670 63.775 63.100 0.008 0.000 0.765 157 P CB 0.781 32.487 31.700 0.010 0.000 0.936 158 D N -0.583 119.851 120.400 0.057 0.000 2.414 158 D HA 0.067 4.707 4.640 0.000 0.000 0.237 158 D C 0.164 176.430 176.300 -0.058 0.000 0.975 158 D CA 0.807 54.837 54.000 0.050 0.000 0.917 158 D CB -0.161 40.770 40.800 0.218 0.000 1.061 158 D HN 0.158 nan 8.370 nan 0.000 0.480 159 F N 1.393 121.335 119.950 -0.013 0.000 2.371 159 F HA 0.225 4.752 4.527 0.000 0.000 0.343 159 F C 0.926 176.735 175.800 0.014 0.000 1.150 159 F CA -0.442 57.558 58.000 -0.000 0.000 1.220 159 F CB 0.682 39.721 39.000 0.065 0.000 1.475 159 F HN -0.241 nan 8.300 nan 0.000 0.521 160 L N 0.665 121.832 121.223 -0.094 0.000 2.046 160 L HA -0.216 4.125 4.340 0.000 0.000 0.208 160 L C 1.962 178.831 176.870 -0.002 0.000 1.077 160 L CA 1.790 56.557 54.840 -0.122 0.000 0.747 160 L CB -0.980 40.896 42.059 -0.304 0.000 0.896 160 L HN 0.397 nan 8.230 nan 0.000 0.432 161 Y N -2.201 118.204 120.300 0.176 0.000 2.242 161 Y HA -0.246 4.304 4.550 0.000 0.000 0.291 161 Y C 2.544 178.566 175.900 0.205 0.000 1.137 161 Y CA 0.649 58.868 58.100 0.197 0.000 1.181 161 Y CB -1.244 37.335 38.460 0.199 0.000 0.989 161 Y HN 0.148 nan 8.280 nan 0.000 0.527 162 Y N 0.605 121.067 120.300 0.269 0.000 2.181 162 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 162 Y C 2.430 178.429 175.900 0.165 0.000 1.146 162 Y CA 1.117 59.347 58.100 0.217 0.000 1.164 162 Y CB -0.720 37.893 38.460 0.255 0.000 0.982 162 Y HN 0.030 nan 8.280 nan 0.000 0.515 163 A N 1.150 124.042 122.820 0.121 0.000 1.858 163 A HA -0.174 4.146 4.320 0.000 0.000 0.216 163 A C 2.298 179.877 177.584 -0.008 0.000 1.190 163 A CA 2.166 54.206 52.037 0.006 0.000 0.617 163 A CB -1.479 17.576 19.000 0.092 0.000 0.827 163 A HN 0.697 nan 8.150 nan 0.000 0.443 164 I N -2.869 117.743 120.570 0.069 0.000 2.493 164 I HA -0.015 4.155 4.170 0.000 0.000 0.254 164 I C 2.340 178.485 176.117 0.047 0.000 1.160 164 I CA 1.315 62.660 61.300 0.075 0.000 1.445 164 I CB -0.547 37.538 38.000 0.142 0.000 1.086 164 I HN 0.193 nan 8.210 nan 0.000 0.433 165 A N 1.994 124.835 122.820 0.034 0.000 1.898 165 A HA -0.117 4.203 4.320 0.000 0.000 0.216 165 A C 2.323 179.870 177.584 -0.061 0.000 1.181 165 A CA 1.354 53.384 52.037 -0.011 0.000 0.620 165 A CB -0.389 18.607 19.000 -0.006 0.000 0.819 165 A HN 0.313 nan 8.150 nan 0.000 0.442 166 K N -0.111 120.207 120.400 -0.136 0.000 2.155 166 K HA 0.083 4.404 4.320 0.000 0.000 0.203 166 K C 2.195 178.760 176.600 -0.059 0.000 1.052 166 K CA 1.133 57.336 56.287 -0.139 0.000 0.948 166 K CB -0.658 31.686 32.500 -0.261 0.000 0.728 166 K HN 0.443 nan 8.250 nan 0.000 0.448 167 A N 1.512 124.311 122.820 -0.036 0.000 1.898 167 A HA -0.057 4.263 4.320 0.000 0.000 0.216 167 A C 2.404 179.999 177.584 0.018 0.000 1.181 167 A CA 1.920 53.955 52.037 -0.002 0.000 0.620 167 A CB -0.530 18.477 19.000 0.012 0.000 0.819 167 A HN 0.270 nan 8.150 nan 0.000 0.442 168 A N -0.388 122.445 122.820 0.022 0.000 1.930 168 A HA -0.026 4.294 4.320 0.000 0.000 0.217 168 A C 2.125 179.746 177.584 0.062 0.000 1.175 168 A CA 1.461 53.522 52.037 0.040 0.000 0.627 168 A CB -0.519 18.497 19.000 0.027 0.000 0.815 168 A HN 0.512 nan 8.150 nan 0.000 0.443 169 L N -0.048 121.198 121.223 0.038 0.000 2.083 169 L HA -0.181 4.159 4.340 0.000 0.000 0.209 169 L C 1.455 178.388 176.870 0.106 0.000 1.083 169 L CA 2.490 57.374 54.840 0.074 0.000 0.752 169 L CB -1.104 40.969 42.059 0.023 0.000 0.899 169 L HN 0.328 nan 8.230 nan 0.000 0.433 170 D N -0.407 120.026 120.400 0.056 0.000 2.144 170 D HA -0.232 4.408 4.640 0.000 0.000 0.199 170 D C 2.121 178.451 176.300 0.050 0.000 0.984 170 D CA 1.117 55.143 54.000 0.043 0.000 0.834 170 D CB 0.054 40.866 40.800 0.020 0.000 0.955 170 D HN 0.363 nan 8.370 nan 0.000 0.465 171 Q N -0.766 119.073 119.800 0.064 0.000 2.245 171 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 171 Q C 1.807 177.854 176.000 0.079 0.000 0.955 171 Q CA 0.858 56.694 55.803 0.056 0.000 0.870 171 Q CB -0.377 28.396 28.738 0.058 0.000 0.945 171 Q HN 0.356 nan 8.270 nan 0.000 0.461 172 Y N 0.013 120.313 120.300 0.001 0.000 2.200 172 Y HA -0.123 4.428 4.550 0.000 0.000 0.290 172 Y C 2.046 177.948 175.900 0.003 0.000 1.137 172 Y CA 2.019 60.121 58.100 0.004 0.000 1.163 172 Y CB -0.423 38.040 38.460 0.005 0.000 0.988 172 Y HN 0.111 nan 8.280 nan 0.000 0.518 173 T N 0.667 115.244 114.554 0.038 0.000 2.652 173 T HA -0.186 4.164 4.350 0.000 0.000 0.267 173 T C 1.983 176.633 174.700 -0.084 0.000 1.039 173 T CA 1.850 63.933 62.100 -0.029 0.000 1.153 173 T CB -0.191 68.693 68.868 0.028 0.000 0.863 173 T HN 0.305 nan 8.240 nan 0.000 0.428 174 R N 0.782 121.250 120.500 -0.054 0.000 2.083 174 R HA -0.050 4.290 4.340 0.000 0.000 0.237 174 R C 2.907 179.150 176.300 -0.095 0.000 1.137 174 R CA 1.661 57.723 56.100 -0.063 0.000 0.951 174 R CB -0.409 29.868 30.300 -0.038 0.000 0.851 174 R HN 0.283 nan 8.270 nan 0.000 0.434 175 S N -0.039 115.593 115.700 -0.114 0.000 2.383 175 S HA -0.111 4.359 4.470 0.000 0.000 0.227 175 S C 2.081 176.569 174.600 -0.186 0.000 1.026 175 S CA 1.794 59.916 58.200 -0.130 0.000 0.981 175 S CB -0.244 62.895 63.200 -0.102 0.000 0.818 175 S HN 0.572 nan 8.310 nan 0.000 0.472 176 T N 0.557 114.924 114.554 -0.312 0.000 3.023 176 T HA 0.224 4.574 4.350 0.000 0.000 0.266 176 T C 1.866 176.474 174.700 -0.154 0.000 1.093 176 T CA 0.804 62.730 62.100 -0.289 0.000 1.129 176 T CB -0.348 68.236 68.868 -0.473 0.000 0.899 176 T HN 0.310 nan 8.240 nan 0.000 0.491 177 A N 2.052 124.789 122.820 -0.140 0.000 1.902 177 A HA 0.096 4.416 4.320 0.000 0.000 0.217 177 A C 2.357 179.885 177.584 -0.093 0.000 1.181 177 A CA 1.210 53.188 52.037 -0.097 0.000 0.623 177 A CB -0.627 18.317 19.000 -0.093 0.000 0.818 177 A HN 0.467 nan 8.150 nan 0.000 0.443 178 I N 0.152 120.663 120.570 -0.099 0.000 2.233 178 I HA -0.160 4.010 4.170 0.000 0.000 0.243 178 I C 2.173 178.232 176.117 -0.097 0.000 1.093 178 I CA 1.969 63.212 61.300 -0.095 0.000 1.380 178 I CB -1.380 36.569 38.000 -0.085 0.000 1.067 178 I HN 0.387 nan 8.210 nan 0.000 0.413 179 D N 1.007 121.354 120.400 -0.088 0.000 2.117 179 D HA -0.156 4.484 4.640 0.000 0.000 0.197 179 D C 2.233 178.493 176.300 -0.065 0.000 0.987 179 D CA 1.213 55.168 54.000 -0.074 0.000 0.829 179 D CB -0.010 40.763 40.800 -0.046 0.000 0.961 179 D HN 0.263 nan 8.370 nan 0.000 0.460 180 L N -0.225 120.995 121.223 -0.007 0.000 2.418 180 L HA 0.172 4.512 4.340 0.000 0.000 0.218 180 L C 2.421 179.311 176.870 0.033 0.000 1.125 180 L CA 0.515 55.425 54.840 0.118 0.000 0.835 180 L CB -0.362 41.774 42.059 0.129 0.000 0.953 180 L HN 0.041 nan 8.230 nan 0.000 0.454 181 A N 1.761 124.543 122.820 -0.063 0.000 1.978 181 A HA -0.239 4.081 4.320 0.000 0.000 0.220 181 A C 2.290 179.798 177.584 -0.125 0.000 1.170 181 A CA 1.917 53.908 52.037 -0.076 0.000 0.636 181 A CB -0.430 18.512 19.000 -0.098 0.000 0.810 181 A HN 0.569 nan 8.150 nan 0.000 0.448 182 K N -1.645 118.587 120.400 -0.280 0.000 2.442 182 K HA -0.068 4.252 4.320 0.000 0.000 0.198 182 K C 0.505 176.852 176.600 -0.421 0.000 1.044 182 K CA 1.423 57.472 56.287 -0.397 0.000 0.948 182 K CB -0.371 31.786 32.500 -0.570 0.000 0.762 182 K HN 0.381 nan 8.250 nan 0.000 0.472 183 F N 0.465 120.412 119.950 -0.005 0.000 2.664 183 F HA 0.359 4.886 4.527 0.000 0.000 0.303 183 F C 1.348 177.156 175.800 0.013 0.000 1.092 183 F CA -0.184 57.817 58.000 0.002 0.000 1.305 183 F CB 0.853 39.850 39.000 -0.005 0.000 1.054 183 F HN 0.271 nan 8.300 nan 0.000 0.565 184 G N 1.019 109.899 108.800 0.134 0.000 2.143 184 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 184 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 184 G C 0.258 175.225 174.900 0.112 0.000 0.981 184 G CA -0.084 45.086 45.100 0.117 0.000 0.665 184 G HN 0.315 nan 8.290 nan 0.000 0.528 185 I N 0.249 120.888 120.570 0.116 0.000 2.499 185 I HA 0.474 4.644 4.170 0.000 0.000 0.296 185 I C 0.864 177.000 176.117 0.032 0.000 0.992 185 I CA -0.646 60.707 61.300 0.087 0.000 1.297 185 I CB 1.085 39.153 38.000 0.113 0.000 1.410 185 I HN -0.049 nan 8.210 nan 0.000 0.507 186 R N 4.431 124.941 120.500 0.017 0.000 2.409 186 R HA 0.559 4.900 4.340 0.000 0.000 0.313 186 R C -1.482 174.810 176.300 -0.014 0.000 0.953 186 R CA -0.659 55.426 56.100 -0.025 0.000 0.849 186 R CB 2.012 32.290 30.300 -0.037 0.000 1.171 186 R HN 0.334 nan 8.270 nan 0.000 0.458 187 V N 4.174 124.069 119.914 -0.031 0.000 2.417 187 V HA 0.453 4.573 4.120 0.000 0.000 0.291 187 V C -0.016 176.062 176.094 -0.026 0.000 1.024 187 V CA -0.700 61.587 62.300 -0.021 0.000 0.861 187 V CB 1.600 33.400 31.823 -0.038 0.000 0.985 187 V HN 0.751 nan 8.190 nan 0.000 0.436 188 N N 1.729 120.428 118.700 -0.002 0.000 3.157 188 N HA 0.667 5.407 4.740 0.000 0.000 0.291 188 N C -1.029 174.497 175.510 0.028 0.000 1.515 188 N CA -0.440 52.614 53.050 0.006 0.000 0.807 188 N CB 2.297 40.790 38.487 0.011 0.000 1.672 188 N HN 0.666 nan 8.380 nan 0.000 0.592 189 S N -0.672 115.049 115.700 0.036 0.000 2.643 189 S HA 0.630 5.100 4.470 0.000 0.000 0.270 189 S C -2.074 172.555 174.600 0.048 0.000 1.166 189 S CA -0.550 57.677 58.200 0.044 0.000 0.815 189 S CB 1.281 64.503 63.200 0.037 0.000 1.139 189 S HN 0.277 nan 8.310 nan 0.000 0.472 190 V N 1.776 121.717 119.914 0.046 0.000 2.686 190 V HA 0.785 4.905 4.120 0.000 0.000 0.306 190 V C -1.141 174.969 176.094 0.026 0.000 1.065 190 V CA -0.237 62.088 62.300 0.041 0.000 0.894 190 V CB 2.116 33.969 31.823 0.051 0.000 1.004 190 V HN 0.889 nan 8.190 nan 0.000 0.424 191 S N 8.536 124.246 115.700 0.016 0.000 2.528 191 S HA 0.532 5.002 4.470 0.000 0.000 0.303 191 S C -2.732 171.868 174.600 -0.001 0.000 1.123 191 S CA -0.934 57.269 58.200 0.004 0.000 1.138 191 S CB 1.289 64.490 63.200 0.001 0.000 0.984 191 S HN 0.698 nan 8.310 nan 0.000 0.474 192 P HA 0.354 nan 4.420 nan 0.000 0.276 192 P C 0.568 177.857 177.300 -0.020 0.000 1.244 192 P CA -0.187 62.905 63.100 -0.013 0.000 0.801 192 P CB 0.681 32.368 31.700 -0.022 0.000 1.006 193 G N 0.675 109.466 108.800 -0.015 0.000 2.695 193 G HA2 0.394 4.354 3.960 0.000 0.000 0.213 193 G HA3 0.394 4.354 3.960 0.000 0.000 0.213 193 G C -0.428 174.463 174.900 -0.014 0.000 1.406 193 G CA -0.719 44.377 45.100 -0.006 0.000 1.049 193 G HN 0.502 nan 8.290 nan 0.000 0.573 194 M N 0.976 120.582 119.600 0.010 0.000 2.246 194 M HA 0.420 4.900 4.480 0.000 0.000 0.350 194 M C -0.994 175.302 176.300 -0.007 0.000 1.406 194 M CA 0.024 55.343 55.300 0.031 0.000 1.089 194 M CB 0.551 33.192 32.600 0.069 0.000 1.782 194 M HN 0.258 nan 8.290 nan 0.000 0.457 195 V N 6.111 126.009 119.914 -0.027 0.000 2.760 195 V HA 0.370 4.490 4.120 0.000 0.000 0.309 195 V C -0.914 175.105 176.094 -0.125 0.000 1.077 195 V CA -0.632 61.627 62.300 -0.069 0.000 0.910 195 V CB 2.377 34.174 31.823 -0.044 0.000 1.008 195 V HN 0.926 nan 8.190 nan 0.000 0.424 196 E N 4.566 124.589 120.200 -0.294 0.000 2.166 196 E HA 0.440 4.791 4.350 0.000 0.000 0.279 196 E C 0.134 176.654 176.600 -0.134 0.000 1.095 196 E CA 0.252 56.377 56.400 -0.458 0.000 0.888 196 E CB 0.908 30.180 29.700 -0.714 0.000 1.041 196 E HN 0.937 nan 8.360 nan 0.000 0.414 197 T N -1.317 113.258 114.554 0.034 0.000 2.584 197 T HA 0.412 4.762 4.350 0.000 0.000 0.273 197 T C 0.924 175.721 174.700 0.162 0.000 0.978 197 T CA -0.264 61.889 62.100 0.089 0.000 1.159 197 T CB 0.769 69.699 68.868 0.104 0.000 1.556 197 T HN 0.261 nan 8.240 nan 0.000 0.472 198 G N -0.683 108.207 108.800 0.151 0.000 3.284 198 G HA2 0.270 4.230 3.960 0.000 0.000 0.236 198 G HA3 0.270 4.230 3.960 0.000 0.000 0.236 198 G C 0.741 175.715 174.900 0.124 0.000 1.158 198 G CA -0.270 44.904 45.100 0.122 0.000 0.774 198 G HN 0.495 nan 8.290 nan 0.000 0.545 199 F N 2.800 122.771 119.950 0.036 0.000 2.069 199 F HA -0.194 4.333 4.527 0.000 0.000 0.298 199 F C 3.020 178.789 175.800 -0.053 0.000 1.113 199 F CA 2.472 60.467 58.000 -0.008 0.000 1.214 199 F CB -0.297 38.707 39.000 0.007 0.000 0.978 199 F HN 0.221 nan 8.300 nan 0.000 0.474 200 T N -1.996 112.663 114.554 0.175 0.000 2.788 200 T HA -0.226 4.124 4.350 0.000 0.000 0.268 200 T C 1.766 176.404 174.700 -0.103 0.000 1.044 200 T CA 1.528 63.616 62.100 -0.020 0.000 1.139 200 T CB -0.979 67.886 68.868 -0.005 0.000 0.867 200 T HN 0.355 nan 8.240 nan 0.000 0.454 201 N N 2.307 120.986 118.700 -0.035 0.000 2.084 201 N HA -0.014 4.726 4.740 0.000 0.000 0.190 201 N C 2.124 177.576 175.510 -0.097 0.000 1.030 201 N CA 1.558 54.578 53.050 -0.049 0.000 0.849 201 N CB -0.739 37.747 38.487 -0.001 0.000 1.012 201 N HN 0.495 nan 8.380 nan 0.000 0.423 202 A N 0.257 122.996 122.820 -0.134 0.000 2.024 202 A HA -0.126 4.195 4.320 0.000 0.000 0.220 202 A C 2.054 179.504 177.584 -0.223 0.000 1.164 202 A CA 1.353 53.283 52.037 -0.179 0.000 0.643 202 A CB -0.580 18.275 19.000 -0.241 0.000 0.806 202 A HN 0.462 nan 8.150 nan 0.000 0.451 203 M N -1.665 117.768 119.600 -0.278 0.000 2.618 203 M HA 0.147 4.627 4.480 0.000 0.000 0.240 203 M C 1.380 177.595 176.300 -0.143 0.000 1.123 203 M CA 0.853 55.997 55.300 -0.260 0.000 1.060 203 M CB 0.159 32.541 32.600 -0.364 0.000 1.535 203 M HN 0.647 nan 8.290 nan 0.000 0.507 204 G N 0.901 109.632 108.800 -0.116 0.000 2.159 204 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 204 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 204 G C 0.073 174.929 174.900 -0.073 0.000 0.986 204 G CA -0.413 44.643 45.100 -0.074 0.000 0.651 204 G HN 0.372 nan 8.290 nan 0.000 0.523 205 M N 1.387 120.927 119.600 -0.099 0.000 2.185 205 M HA 0.349 4.829 4.480 0.000 0.000 0.357 205 M C -2.123 174.132 176.300 -0.074 0.000 1.260 205 M CA -1.552 53.687 55.300 -0.102 0.000 1.124 205 M CB 0.761 33.268 32.600 -0.155 0.000 1.600 205 M HN -0.083 nan 8.290 nan 0.000 0.467 206 P HA 0.025 nan 4.420 nan 0.000 0.271 206 P C -0.197 177.079 177.300 -0.041 0.000 1.218 206 P CA -0.185 62.891 63.100 -0.040 0.000 0.780 206 P CB 0.552 32.233 31.700 -0.032 0.000 0.901 207 D N 1.126 121.515 120.400 -0.018 0.000 2.265 207 D HA -0.162 4.478 4.640 0.000 0.000 0.208 207 D C 1.506 177.798 176.300 -0.013 0.000 0.977 207 D CA 1.402 55.400 54.000 -0.003 0.000 0.871 207 D CB 0.058 40.873 40.800 0.025 0.000 0.925 207 D HN 0.554 nan 8.370 nan 0.000 0.485 208 Q N 0.171 119.962 119.800 -0.015 0.000 2.096 208 Q HA 0.017 4.357 4.340 0.000 0.000 0.197 208 Q C 2.249 178.233 176.000 -0.027 0.000 0.964 208 Q CA 1.060 56.857 55.803 -0.009 0.000 0.838 208 Q CB 0.013 28.749 28.738 -0.002 0.000 0.906 208 Q HN 0.200 nan 8.270 nan 0.000 0.444 209 A N 0.552 123.343 122.820 -0.049 0.000 1.897 209 A HA -0.130 4.190 4.320 0.000 0.000 0.215 209 A C 2.271 179.791 177.584 -0.108 0.000 1.181 209 A CA 1.422 53.419 52.037 -0.065 0.000 0.620 209 A CB -0.421 18.530 19.000 -0.081 0.000 0.821 209 A HN 0.208 nan 8.150 nan 0.000 0.443 210 S N -0.515 115.079 115.700 -0.177 0.000 2.359 210 S HA -0.224 4.246 4.470 0.000 0.000 0.224 210 S C 2.167 176.397 174.600 -0.618 0.000 1.035 210 S CA 1.748 59.711 58.200 -0.395 0.000 1.018 210 S CB -0.335 62.663 63.200 -0.337 0.000 0.876 210 S HN 0.644 nan 8.310 nan 0.000 0.448 211 Q N 1.480 121.119 119.800 -0.268 0.000 2.096 211 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 211 Q C 1.888 177.897 176.000 0.014 0.000 0.982 211 Q CA 1.628 57.405 55.803 -0.044 0.000 0.850 211 Q CB -0.215 28.563 28.738 0.068 0.000 0.901 211 Q HN 0.436 nan 8.270 nan 0.000 0.422 212 K N -0.928 119.480 120.400 0.013 0.000 2.097 212 K HA -0.146 4.174 4.320 0.000 0.000 0.206 212 K C 1.935 178.617 176.600 0.136 0.000 1.049 212 K CA 1.196 57.533 56.287 0.083 0.000 0.933 212 K CB -0.334 32.204 32.500 0.062 0.000 0.717 212 K HN 0.217 nan 8.250 nan 0.000 0.442 213 F N 1.180 121.062 119.950 -0.113 0.000 2.075 213 F HA -0.245 4.282 4.527 0.000 0.000 0.297 213 F C 1.859 177.716 175.800 0.096 0.000 1.113 213 F CA 1.396 59.346 58.000 -0.084 0.000 1.218 213 F CB -0.496 38.372 39.000 -0.220 0.000 0.984 213 F HN -0.051 nan 8.300 nan 0.000 0.472 214 Y N 1.046 121.347 120.300 0.002 0.000 2.097 214 Y HA -0.262 4.289 4.550 0.000 0.000 0.282 214 Y C 2.530 178.398 175.900 -0.053 0.000 1.152 214 Y CA 1.464 59.500 58.100 -0.106 0.000 1.136 214 Y CB -1.794 36.680 38.460 0.024 0.000 0.975 214 Y HN 0.143 nan 8.280 nan 0.000 0.498 215 N N -0.483 118.337 118.700 0.199 0.000 2.104 215 N HA -0.201 4.539 4.740 0.000 0.000 0.190 215 N C 1.881 177.483 175.510 0.153 0.000 1.024 215 N CA 1.379 54.515 53.050 0.144 0.000 0.853 215 N CB -0.989 37.578 38.487 0.134 0.000 1.008 215 N HN 0.338 nan 8.380 nan 0.000 0.424 216 F N 1.769 121.745 119.950 0.045 0.000 2.113 216 F HA -0.042 4.485 4.527 0.000 0.000 0.297 216 F C 2.313 178.176 175.800 0.105 0.000 1.103 216 F CA 1.138 59.200 58.000 0.103 0.000 1.248 216 F CB -0.134 38.869 39.000 0.005 0.000 0.999 216 F HN -0.114 nan 8.300 nan 0.000 0.475 217 M N 0.176 119.897 119.600 0.202 0.000 2.117 217 M HA -0.157 4.323 4.480 0.000 0.000 0.262 217 M C 2.487 178.802 176.300 0.025 0.000 1.065 217 M CA 1.700 57.027 55.300 0.044 0.000 1.114 217 M CB -1.793 30.651 32.600 -0.259 0.000 1.361 217 M HN 0.321 nan 8.290 nan 0.000 0.408 218 A N 0.185 123.011 122.820 0.009 0.000 2.015 218 A HA -0.076 4.244 4.320 0.000 0.000 0.219 218 A C 2.245 179.801 177.584 -0.047 0.000 1.163 218 A CA 1.860 53.889 52.037 -0.014 0.000 0.646 218 A CB -0.636 18.362 19.000 -0.003 0.000 0.806 218 A HN 0.612 nan 8.150 nan 0.000 0.448 219 S N -1.190 114.467 115.700 -0.071 0.000 2.548 219 S HA 0.098 4.568 4.470 0.000 0.000 0.215 219 S C 0.111 174.445 174.600 -0.445 0.000 0.976 219 S CA -0.183 57.876 58.200 -0.234 0.000 0.908 219 S CB -0.365 62.662 63.200 -0.289 0.000 0.781 219 S HN 0.578 nan 8.310 nan 0.000 0.519 220 H N 2.023 120.950 119.070 -0.238 0.000 2.595 220 H HA 0.392 4.948 4.556 0.000 0.000 0.313 220 H C 1.023 176.278 175.328 -0.121 0.000 1.023 220 H CA -0.704 55.211 56.048 -0.222 0.000 1.218 220 H CB 1.495 31.062 29.762 -0.325 0.000 1.403 220 H HN 0.288 nan 8.280 nan 0.000 0.477 221 K N 3.010 123.387 120.400 -0.038 0.000 2.211 221 K HA -0.187 4.133 4.320 0.000 0.000 0.204 221 K C 1.187 177.786 176.600 -0.002 0.000 1.047 221 K CA 1.712 57.983 56.287 -0.028 0.000 0.935 221 K CB 0.259 32.733 32.500 -0.043 0.000 0.728 221 K HN 0.647 nan 8.250 nan 0.000 0.452 222 E N 0.727 120.937 120.200 0.017 0.000 2.347 222 E HA -0.107 4.243 4.350 0.000 0.000 0.196 222 E C 1.367 177.986 176.600 0.031 0.000 1.008 222 E CA 0.905 57.315 56.400 0.015 0.000 0.852 222 E CB -0.292 29.409 29.700 0.002 0.000 0.783 222 E HN 0.443 nan 8.360 nan 0.000 0.505 223 C N 0.754 120.084 119.300 0.050 0.000 2.664 223 C HA 0.342 4.803 4.460 0.000 0.000 0.285 223 C C 1.398 176.402 174.990 0.023 0.000 1.386 223 C CA -0.046 59.005 59.018 0.054 0.000 1.753 223 C CB 0.062 27.857 27.740 0.092 0.000 2.115 223 C HN 0.271 nan 8.230 nan 0.000 0.577 224 I N 0.992 121.568 120.570 0.009 0.000 2.563 224 I HA 0.221 4.391 4.170 0.000 0.000 0.276 224 I C -2.016 174.087 176.117 -0.024 0.000 1.074 224 I CA -1.412 59.880 61.300 -0.013 0.000 1.124 224 I CB 1.547 39.532 38.000 -0.025 0.000 1.225 224 I HN 0.023 nan 8.210 nan 0.000 0.482 225 P HA -0.207 nan 4.420 nan 0.000 0.216 225 P C 1.731 179.007 177.300 -0.041 0.000 1.154 225 P CA 1.505 64.586 63.100 -0.030 0.000 0.865 225 P CB 0.438 32.122 31.700 -0.026 0.000 0.789 226 I N -2.065 118.476 120.570 -0.048 0.000 2.756 226 I HA -0.094 4.076 4.170 0.000 0.000 0.262 226 I C 1.212 177.296 176.117 -0.056 0.000 1.225 226 I CA 1.238 62.503 61.300 -0.059 0.000 1.472 226 I CB -0.594 37.358 38.000 -0.079 0.000 1.094 226 I HN 0.142 nan 8.210 nan 0.000 0.454 227 G N 0.775 109.544 108.800 -0.052 0.000 2.141 227 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 227 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 227 G C 0.155 175.029 174.900 -0.044 0.000 0.982 227 G CA 0.082 45.151 45.100 -0.052 0.000 0.662 227 G HN 0.899 nan 8.290 nan 0.000 0.527 228 A N -1.040 121.756 122.820 -0.040 0.000 2.549 228 A HA 1.030 5.350 4.320 0.000 0.000 0.297 228 A C 0.140 177.713 177.584 -0.018 0.000 1.061 228 A CA 0.482 52.505 52.037 -0.022 0.000 0.690 228 A CB 1.055 20.048 19.000 -0.011 0.000 1.287 228 A HN 2.068 nan 8.150 nan 0.000 0.402 229 A N 0.641 123.454 122.820 -0.012 0.000 2.407 229 A HA 0.601 4.921 4.320 0.000 0.000 0.248 229 A C 0.855 178.452 177.584 0.022 0.000 1.082 229 A CA 0.371 52.388 52.037 -0.033 0.000 0.785 229 A CB -0.000 18.945 19.000 -0.092 0.000 1.020 229 A HN 2.057 nan 8.150 nan 0.000 0.489 230 G N 1.240 110.057 108.800 0.027 0.000 2.483 230 G HA2 0.484 4.444 3.960 0.000 0.000 0.248 230 G HA3 0.484 4.444 3.960 0.000 0.000 0.248 230 G C -0.192 174.745 174.900 0.062 0.000 1.248 230 G CA -0.408 44.809 45.100 0.195 0.000 0.838 230 G HN 0.595 nan 8.290 nan 0.000 0.566 231 K N 1.884 122.260 120.400 -0.040 0.000 2.221 231 K HA 0.335 4.655 4.320 0.000 0.000 0.243 231 K C -1.759 174.685 176.600 -0.259 0.000 0.968 231 K CA -2.183 53.905 56.287 -0.331 0.000 0.846 231 K CB 2.248 34.401 32.500 -0.578 0.000 1.141 231 K HN 0.034 nan 8.250 nan 0.000 0.434 232 P HA -0.183 nan 4.420 nan 0.000 0.216 232 P C 0.396 177.635 177.300 -0.101 0.000 1.150 232 P CA 1.517 64.559 63.100 -0.097 0.000 0.843 232 P CB 0.435 32.093 31.700 -0.070 0.000 0.787 233 E N -1.714 118.383 120.200 -0.172 0.000 2.110 233 E HA -0.196 4.154 4.350 0.000 0.000 0.193 233 E C 1.873 178.437 176.600 -0.060 0.000 0.988 233 E CA 1.202 57.523 56.400 -0.132 0.000 0.804 233 E CB -1.214 28.389 29.700 -0.161 0.000 0.745 233 E HN 0.533 nan 8.360 nan 0.000 0.458 234 H N -0.622 118.425 119.070 -0.039 0.000 2.390 234 H HA -0.115 4.441 4.556 0.000 0.000 0.298 234 H C 1.463 176.772 175.328 -0.033 0.000 1.106 234 H CA 1.078 57.102 56.048 -0.040 0.000 1.297 234 H CB -0.015 29.720 29.762 -0.045 0.000 1.375 234 H HN 0.117 nan 8.280 nan 0.000 0.509 235 I N 0.331 120.953 120.570 0.088 0.000 2.584 235 I HA -0.051 4.119 4.170 0.000 0.000 0.255 235 I C 2.581 178.714 176.117 0.026 0.000 1.145 235 I CA 0.823 62.153 61.300 0.049 0.000 1.462 235 I CB -0.406 37.614 38.000 0.033 0.000 1.102 235 I HN 0.221 nan 8.210 nan 0.000 0.433 236 A N 0.929 123.749 122.820 0.000 0.000 1.902 236 A HA -0.246 4.074 4.320 0.000 0.000 0.217 236 A C 2.134 179.683 177.584 -0.057 0.000 1.181 236 A CA 2.250 54.263 52.037 -0.040 0.000 0.623 236 A CB -1.182 17.782 19.000 -0.061 0.000 0.818 236 A HN 0.536 nan 8.150 nan 0.000 0.443 237 N N -0.239 118.450 118.700 -0.018 0.000 2.104 237 N HA -0.125 4.615 4.740 0.000 0.000 0.190 237 N C 1.603 177.148 175.510 0.058 0.000 1.024 237 N CA 1.535 54.588 53.050 0.005 0.000 0.853 237 N CB -0.343 38.155 38.487 0.017 0.000 1.008 237 N HN 0.535 nan 8.380 nan 0.000 0.424 238 I N 0.904 121.511 120.570 0.062 0.000 2.315 238 I HA -0.213 3.957 4.170 0.000 0.000 0.248 238 I C 1.985 178.200 176.117 0.162 0.000 1.117 238 I CA 0.937 62.309 61.300 0.120 0.000 1.404 238 I CB -0.229 37.816 38.000 0.076 0.000 1.071 238 I HN 0.147 nan 8.210 nan 0.000 0.419 239 I N 0.223 120.842 120.570 0.083 0.000 2.179 239 I HA -0.290 3.880 4.170 0.000 0.000 0.242 239 I C 2.443 178.596 176.117 0.059 0.000 1.088 239 I CA 1.337 62.685 61.300 0.081 0.000 1.357 239 I CB -0.244 37.797 38.000 0.067 0.000 1.051 239 I HN 0.180 nan 8.210 nan 0.000 0.409 240 L N -0.099 121.070 121.223 -0.090 0.000 2.046 240 L HA -0.233 4.107 4.340 0.000 0.000 0.208 240 L C 2.331 179.333 176.870 0.219 0.000 1.077 240 L CA 1.825 56.572 54.840 -0.155 0.000 0.747 240 L CB -0.896 41.012 42.059 -0.252 0.000 0.896 240 L HN 0.157 nan 8.230 nan 0.000 0.432 241 F N -0.260 119.739 119.950 0.082 0.000 2.126 241 F HA -0.230 4.297 4.527 0.000 0.000 0.299 241 F C 2.140 178.022 175.800 0.136 0.000 1.096 241 F CA 1.571 59.637 58.000 0.110 0.000 1.255 241 F CB -0.275 38.761 39.000 0.061 0.000 0.997 241 F HN -0.046 nan 8.300 nan 0.000 0.479 242 L N -0.375 120.897 121.223 0.082 0.000 2.201 242 L HA -0.103 4.237 4.340 0.000 0.000 0.212 242 L C 2.564 179.453 176.870 0.032 0.000 1.105 242 L CA 0.917 55.755 54.840 -0.004 0.000 0.775 242 L CB -0.952 41.163 42.059 0.095 0.000 0.913 242 L HN 0.246 nan 8.230 nan 0.000 0.440 243 A N -1.635 121.274 122.820 0.148 0.000 2.123 243 A HA -0.102 4.218 4.320 0.000 0.000 0.214 243 A C 1.032 178.836 177.584 0.367 0.000 1.152 243 A CA 0.360 52.547 52.037 0.250 0.000 0.728 243 A CB -0.176 19.019 19.000 0.324 0.000 0.814 243 A HN 0.196 nan 8.150 nan 0.000 0.464 244 D N 0.374 120.944 120.400 0.283 0.000 2.470 244 D HA 0.092 4.732 4.640 0.000 0.000 0.226 244 D C 1.282 177.575 176.300 -0.011 0.000 1.196 244 D CA -0.138 53.941 54.000 0.132 0.000 0.979 244 D CB 0.118 40.924 40.800 0.011 0.000 1.059 244 D HN 0.381 nan 8.370 nan 0.000 0.515 245 R N 3.298 123.839 120.500 0.068 0.000 2.103 245 R HA -0.255 4.085 4.340 0.000 0.000 0.242 245 R C 1.624 177.982 176.300 0.096 0.000 1.142 245 R CA 1.633 57.796 56.100 0.105 0.000 0.960 245 R CB -0.009 30.387 30.300 0.160 0.000 0.858 245 R HN 0.283 nan 8.270 nan 0.000 0.439 246 N N -0.194 118.515 118.700 0.015 0.000 2.094 246 N HA -0.187 4.553 4.740 0.000 0.000 0.191 246 N C 1.400 176.904 175.510 -0.011 0.000 1.023 246 N CA 1.524 54.562 53.050 -0.020 0.000 0.857 246 N CB -0.073 38.379 38.487 -0.058 0.000 1.013 246 N HN 0.161 nan 8.380 nan 0.000 0.426 247 L N -0.327 120.866 121.223 -0.050 0.000 2.130 247 L HA 0.118 4.459 4.340 0.000 0.000 0.200 247 L C 2.117 178.919 176.870 -0.113 0.000 1.075 247 L CA 1.587 56.398 54.840 -0.049 0.000 0.768 247 L CB -1.078 40.955 42.059 -0.043 0.000 0.933 247 L HN 0.349 nan 8.230 nan 0.000 0.451 248 S N -1.653 113.821 115.700 -0.376 0.000 2.575 248 S HA -0.055 4.415 4.470 0.000 0.000 0.215 248 S C 1.859 176.447 174.600 -0.021 0.000 0.966 248 S CA -0.301 57.686 58.200 -0.356 0.000 0.911 248 S CB -0.983 61.740 63.200 -0.794 0.000 0.780 248 S HN 0.239 nan 8.310 nan 0.000 0.514 249 F N 2.646 122.559 119.950 -0.060 0.000 2.080 249 F HA -0.379 4.148 4.527 0.000 0.000 0.289 249 F C 1.887 177.759 175.800 0.120 0.000 1.101 249 F CA 2.261 60.278 58.000 0.028 0.000 1.267 249 F CB -0.908 38.116 39.000 0.041 0.000 0.943 249 F HN 0.345 nan 8.300 nan 0.000 0.508 250 Y N 0.700 120.968 120.300 -0.053 0.000 2.639 250 Y HA 0.128 4.678 4.550 0.000 0.000 0.297 250 Y C 0.732 176.548 175.900 -0.140 0.000 1.151 250 Y CA 0.013 58.021 58.100 -0.153 0.000 1.335 250 Y CB -0.525 37.982 38.460 0.080 0.000 0.994 250 Y HN -0.012 nan 8.280 nan 0.000 0.548 251 I N 1.631 122.169 120.570 -0.053 0.000 2.371 251 I HA 0.152 4.322 4.170 0.000 0.000 0.290 251 I C -0.575 175.449 176.117 -0.154 0.000 1.028 251 I CA -0.117 61.135 61.300 -0.080 0.000 1.345 251 I CB 0.884 38.895 38.000 0.018 0.000 1.407 251 I HN -0.081 nan 8.210 nan 0.000 0.501 252 L N 5.789 126.906 121.223 -0.178 0.000 2.505 252 L HA 0.563 4.903 4.340 0.000 0.000 0.266 252 L C 0.447 177.242 176.870 -0.125 0.000 0.954 252 L CA -0.228 54.511 54.840 -0.169 0.000 0.852 252 L CB 1.815 43.731 42.059 -0.239 0.000 1.282 252 L HN 0.810 nan 8.230 nan 0.000 0.403 253 G N 2.399 111.146 108.800 -0.089 0.000 2.221 253 G HA2 -0.194 3.766 3.960 0.000 0.000 0.265 253 G HA3 -0.194 3.766 3.960 0.000 0.000 0.265 253 G C -0.207 174.663 174.900 -0.051 0.000 1.041 253 G CA 0.075 45.132 45.100 -0.071 0.000 0.807 253 G HN 0.521 nan 8.290 nan 0.000 0.502 254 Q N -0.440 119.339 119.800 -0.036 0.000 2.348 254 Q HA 0.678 5.018 4.340 0.000 0.000 0.271 254 Q C -0.446 175.557 176.000 0.005 0.000 1.067 254 Q CA -0.499 55.294 55.803 -0.016 0.000 0.839 254 Q CB 2.032 30.763 28.738 -0.011 0.000 1.354 254 Q HN 0.310 nan 8.270 nan 0.000 0.447 255 S N 2.415 118.121 115.700 0.010 0.000 2.667 255 S HA 0.452 4.922 4.470 0.000 0.000 0.304 255 S C -0.252 174.361 174.600 0.022 0.000 1.135 255 S CA -0.552 57.660 58.200 0.020 0.000 1.125 255 S CB -0.126 63.083 63.200 0.016 0.000 0.996 255 S HN 0.485 nan 8.310 nan 0.000 0.474 256 I N 4.570 125.160 120.570 0.034 0.000 2.598 256 I HA 0.088 4.258 4.170 0.000 0.000 0.284 256 I C 0.145 176.273 176.117 0.019 0.000 1.140 256 I CA -0.316 61.003 61.300 0.032 0.000 1.420 256 I CB 0.788 38.819 38.000 0.052 0.000 1.387 256 I HN 0.253 nan 8.210 nan 0.000 0.553 257 V N 6.813 126.732 119.914 0.008 0.000 2.508 257 V HA 0.330 4.451 4.120 0.000 0.000 0.281 257 V C 0.634 176.723 176.094 -0.008 0.000 1.041 257 V CA -0.237 62.063 62.300 0.001 0.000 1.016 257 V CB 0.989 32.811 31.823 -0.002 0.000 0.984 257 V HN 0.863 nan 8.190 nan 0.000 0.478 258 A N 4.104 126.918 122.820 -0.009 0.000 2.763 258 A HA 0.663 4.983 4.320 0.000 0.000 0.325 258 A C 0.023 177.593 177.584 -0.023 0.000 1.209 258 A CA -0.478 51.546 52.037 -0.021 0.000 0.764 258 A CB 0.231 19.225 19.000 -0.010 0.000 1.120 258 A HN 0.879 nan 8.150 nan 0.000 0.463 259 D N 0.667 121.049 120.400 -0.030 0.000 2.594 259 D HA 0.231 4.871 4.640 0.000 0.000 0.256 259 D C 0.927 177.205 176.300 -0.036 0.000 1.393 259 D CA 0.462 54.447 54.000 -0.025 0.000 0.797 259 D CB -0.423 40.371 40.800 -0.010 0.000 1.110 259 D HN 1.187 nan 8.370 nan 0.000 0.495 260 G N 0.332 109.097 108.800 -0.059 0.000 2.187 260 G HA2 -0.083 3.877 3.960 0.000 0.000 0.261 260 G HA3 -0.083 3.877 3.960 0.000 0.000 0.261 260 G C 1.268 176.141 174.900 -0.045 0.000 1.000 260 G CA 0.805 45.865 45.100 -0.067 0.000 0.718 260 G HN 1.498 nan 8.290 nan 0.000 0.519 261 G N -2.769 106.011 108.800 -0.033 0.000 2.175 261 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 261 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 261 G C 1.298 176.192 174.900 -0.010 0.000 0.982 261 G CA 1.398 46.485 45.100 -0.022 0.000 0.641 261 G HN 1.416 nan 8.290 nan 0.000 0.527 262 T N 1.510 116.061 114.554 -0.006 0.000 2.653 262 T HA -0.186 4.164 4.350 0.000 0.000 0.268 262 T C 2.735 177.443 174.700 0.014 0.000 1.035 262 T CA 2.949 65.053 62.100 0.008 0.000 1.154 262 T CB -0.424 68.453 68.868 0.014 0.000 0.862 262 T HN 1.329 nan 8.240 nan 0.000 0.441 263 S N 1.144 116.851 115.700 0.012 0.000 2.515 263 S HA 0.107 4.577 4.470 0.000 0.000 0.231 263 S C 1.778 176.385 174.600 0.012 0.000 0.987 263 S CA 0.438 58.647 58.200 0.015 0.000 0.936 263 S CB -0.591 62.616 63.200 0.012 0.000 0.766 263 S HN 0.481 nan 8.310 nan 0.000 0.528 264 L N 1.334 122.561 121.223 0.007 0.000 2.591 264 L HA 0.287 4.627 4.340 0.000 0.000 0.228 264 L C -0.140 176.735 176.870 0.008 0.000 1.133 264 L CA -0.137 54.706 54.840 0.005 0.000 0.880 264 L CB 0.049 42.107 42.059 -0.001 0.000 1.033 264 L HN 0.182 nan 8.230 nan 0.000 0.450 265 V N 1.047 120.967 119.914 0.011 0.000 2.383 265 V HA 0.206 4.326 4.120 0.000 0.000 0.275 265 V C 0.287 176.393 176.094 0.020 0.000 1.036 265 V CA -0.221 62.087 62.300 0.013 0.000 0.889 265 V CB 1.685 33.515 31.823 0.012 0.000 0.985 265 V HN 0.184 nan 8.190 nan 0.000 0.459 266 M N 3.337 122.950 119.600 0.021 0.000 2.250 266 M HA 0.366 4.846 4.480 0.000 0.000 0.344 266 M C 1.483 177.803 176.300 0.034 0.000 1.150 266 M CA 0.299 55.616 55.300 0.028 0.000 1.147 266 M CB 1.421 34.038 32.600 0.029 0.000 1.498 266 M HN 0.795 nan 8.290 nan 0.000 0.461 267 G N 0.499 109.325 108.800 0.043 0.000 2.469 267 G HA2 -0.270 3.691 3.960 0.000 0.000 0.219 267 G HA3 -0.270 3.691 3.960 0.000 0.000 0.219 267 G C 1.234 176.182 174.900 0.080 0.000 1.150 267 G CA 1.591 46.723 45.100 0.054 0.000 0.763 267 G HN 0.874 nan 8.290 nan 0.000 0.561 268 T N -1.366 113.246 114.554 0.097 0.000 2.881 268 T HA -0.113 4.237 4.350 0.000 0.000 0.270 268 T C 2.111 176.885 174.700 0.124 0.000 1.068 268 T CA 1.564 63.751 62.100 0.146 0.000 1.131 268 T CB -0.306 68.618 68.868 0.093 0.000 0.871 268 T HN 0.410 nan 8.240 nan 0.000 0.479 269 Q N 0.479 120.314 119.800 0.058 0.000 2.515 269 Q HA 0.378 4.719 4.340 0.000 0.000 0.214 269 Q C 2.189 178.181 176.000 -0.013 0.000 0.971 269 Q CA 0.447 56.269 55.803 0.031 0.000 0.952 269 Q CB -0.185 28.565 28.738 0.020 0.000 0.999 269 Q HN 0.770 nan 8.270 nan 0.000 0.524 270 A N -0.122 122.648 122.820 -0.082 0.000 2.178 270 A HA -0.006 4.314 4.320 0.000 0.000 0.211 270 A C 0.229 177.602 177.584 -0.352 0.000 1.157 270 A CA 0.302 52.204 52.037 -0.225 0.000 0.780 270 A CB 0.179 18.985 19.000 -0.322 0.000 0.828 270 A HN 0.245 nan 8.150 nan 0.000 0.476 271 H N -0.212 118.878 119.070 0.034 0.000 2.492 271 H HA 0.356 4.912 4.556 0.000 0.000 0.345 271 H C -1.332 174.009 175.328 0.022 0.000 1.136 271 H CA -0.878 55.187 56.048 0.029 0.000 1.202 271 H CB 1.430 31.208 29.762 0.027 0.000 1.524 271 H HN 0.216 nan 8.280 nan 0.000 0.506 272 D N 1.387 121.866 120.400 0.131 0.000 2.283 272 D HA 0.157 4.797 4.640 0.000 0.000 0.248 272 D C 0.401 176.742 176.300 0.069 0.000 1.072 272 D CA -0.404 53.641 54.000 0.074 0.000 0.929 272 D CB 1.490 42.320 40.800 0.049 0.000 1.182 272 D HN 0.118 nan 8.370 nan 0.000 0.433 273 V N 0.000 119.942 119.914 0.046 0.000 2.409 273 V HA 0.000 4.120 4.120 0.000 0.000 0.244 273 V CA 0.000 62.320 62.300 0.034 0.000 1.235 273 V CB 0.000 31.837 31.823 0.024 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556