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 1q6y_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSTPLQGIKV LDFTGVQSGP SCTQMLAWFG ADVIKIERPG VGDVTRHQLR DATA SEQUENCE DIPDIDALYF TMLNSNKRSI ELNTKTAEGK EVMEKLIREA DILVENFHPG DATA SEQUENCE AIDHMGFTWE HIQEINPRLI FGSIKGFDEC SPYVNVKAYE NVAQAAGGAA DATA SEQUENCE STTGFWDGPP LVSAAALGDS NTGMHLLIGL LAALLHREKT GRGQRVTMSM DATA SEQUENCE QDAVLNLCRV KLRDQQRLDK LGYLEEYPQY PNGTFGDAVP RGGNAGGGGQ DATA SEQUENCE PGWILKCKGW ETDPNAYIYF TIQEQNWENT CKAIGKPEWI TDPAYSTAHA DATA SEQUENCE RQPHIFDIFA EIEKYTVTID KHEAVAYLTQ FDIPCAPVLS MKEISLDPSL DATA SEQUENCE RQSGSVVEVE QPLRGKYLTV GCPMKFSAFT PDIKAAPLLG EHTAAVLQEL DATA SEQUENCE GYSDDEIAAM KQNHAIE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.864 176.870 -0.010 0.000 1.165 3 L CA 0.000 54.847 54.840 0.011 0.000 0.813 3 L CB 0.000 42.065 42.059 0.010 0.000 0.961 4 S N -0.011 115.672 115.700 -0.028 0.000 2.588 4 S HA 0.840 5.311 4.470 0.001 0.000 0.275 4 S C -0.314 174.175 174.600 -0.186 0.000 1.130 4 S CA 0.293 58.442 58.200 -0.086 0.000 0.855 4 S CB 1.768 64.916 63.200 -0.087 0.000 1.116 4 S HN 2.187 nan 8.310 nan 0.000 0.472 5 T N -1.850 112.536 114.554 -0.281 0.000 2.906 5 T HA 0.659 5.010 4.350 0.001 0.000 0.295 5 T C -2.524 171.848 174.700 -0.546 0.000 1.075 5 T CA -1.942 59.798 62.100 -0.600 0.000 1.005 5 T CB 1.109 69.742 68.868 -0.393 0.000 1.136 5 T HN 0.289 nan 8.240 nan 0.000 0.498 6 P HA 0.060 nan 4.420 nan 0.000 0.216 6 P C 0.846 178.007 177.300 -0.232 0.000 1.150 6 P CA 1.012 63.831 63.100 -0.468 0.000 0.843 6 P CB 0.062 31.406 31.700 -0.593 0.000 0.787 7 L N -1.224 119.900 121.223 -0.165 0.000 3.014 7 L HA 0.178 4.519 4.340 0.001 0.000 0.263 7 L C 0.724 177.563 176.870 -0.052 0.000 1.207 7 L CA -0.514 54.292 54.840 -0.056 0.000 1.017 7 L CB -0.525 41.552 42.059 0.030 0.000 1.360 7 L HN 0.063 nan 8.230 nan 0.000 0.560 8 Q N 0.532 120.281 119.800 -0.085 0.000 2.304 8 Q HA 0.172 4.513 4.340 0.001 0.000 0.301 8 Q C 1.013 176.990 176.000 -0.040 0.000 1.063 8 Q CA 0.872 56.641 55.803 -0.057 0.000 0.947 8 Q CB 0.438 29.136 28.738 -0.068 0.000 1.201 8 Q HN 0.323 nan 8.270 nan 0.000 0.389 9 G N 2.608 111.393 108.800 -0.026 0.000 2.241 9 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 9 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 9 G C 0.081 174.972 174.900 -0.014 0.000 0.998 9 G CA -0.026 45.062 45.100 -0.020 0.000 0.621 9 G HN 0.623 nan 8.290 nan 0.000 0.519 10 I N 1.570 122.133 120.570 -0.012 0.000 2.496 10 I HA 0.292 4.463 4.170 0.001 0.000 0.285 10 I C 0.585 176.698 176.117 -0.006 0.000 1.080 10 I CA 0.089 61.386 61.300 -0.005 0.000 1.404 10 I CB 1.066 39.067 38.000 0.002 0.000 1.403 10 I HN 0.102 nan 8.210 nan 0.000 0.539 11 K N 5.414 125.811 120.400 -0.005 0.000 2.265 11 K HA 0.588 4.909 4.320 0.001 0.000 0.267 11 K C -0.994 175.602 176.600 -0.007 0.000 0.994 11 K CA -0.537 55.745 56.287 -0.009 0.000 0.860 11 K CB 2.117 34.611 32.500 -0.010 0.000 1.099 11 K HN 0.280 nan 8.250 nan 0.000 0.448 12 V N 4.268 124.175 119.914 -0.012 0.000 2.495 12 V HA 0.319 4.440 4.120 0.001 0.000 0.298 12 V C -0.807 175.282 176.094 -0.009 0.000 1.031 12 V CA -1.072 61.222 62.300 -0.010 0.000 0.871 12 V CB 1.541 33.351 31.823 -0.023 0.000 0.988 12 V HN 0.517 nan 8.190 nan 0.000 0.432 13 L N 3.776 125.000 121.223 0.001 0.000 2.265 13 L HA 0.463 4.804 4.340 0.001 0.000 0.289 13 L C -0.026 176.873 176.870 0.048 0.000 1.033 13 L CA -0.062 54.784 54.840 0.011 0.000 0.814 13 L CB 0.826 42.870 42.059 -0.025 0.000 1.203 13 L HN 0.640 nan 8.230 nan 0.000 0.423 14 D N 2.777 123.212 120.400 0.058 0.000 2.518 14 D HA 0.091 4.732 4.640 0.001 0.000 0.230 14 D C -0.545 175.843 176.300 0.146 0.000 1.138 14 D CA -0.194 53.837 54.000 0.052 0.000 0.964 14 D CB -0.003 40.791 40.800 -0.009 0.000 1.011 14 D HN 0.202 nan 8.370 nan 0.000 0.517 15 F N 3.513 123.449 119.950 -0.022 0.000 2.640 15 F HA 0.264 4.792 4.527 0.001 0.000 0.331 15 F C -0.138 175.554 175.800 -0.180 0.000 1.200 15 F CA -0.358 57.666 58.000 0.040 0.000 1.278 15 F CB -0.277 38.782 39.000 0.099 0.000 1.571 15 F HN 0.103 nan 8.300 nan 0.000 0.576 16 T N -1.503 112.869 114.554 -0.303 0.000 2.887 16 T HA 0.918 5.268 4.350 0.001 0.000 0.292 16 T C -0.221 174.249 174.700 -0.383 0.000 1.087 16 T CA -0.719 61.044 62.100 -0.562 0.000 1.009 16 T CB 1.757 70.429 68.868 -0.327 0.000 1.203 16 T HN 0.350 nan 8.240 nan 0.000 0.518 17 G N -0.426 108.137 108.800 -0.395 0.000 2.672 17 G HA2 0.705 4.666 3.960 0.001 0.000 0.292 17 G HA3 0.705 4.666 3.960 0.001 0.000 0.292 17 G C -0.204 174.594 174.900 -0.170 0.000 1.375 17 G CA -0.316 44.695 45.100 -0.149 0.000 0.890 17 G HN 1.666 nan 8.290 nan 0.000 0.476 18 V N -1.005 118.811 119.914 -0.163 0.000 0.690 18 V HA -0.355 3.766 4.120 0.001 0.000 0.092 18 V C 1.641 177.602 176.094 -0.222 0.000 0.788 18 V CA 2.144 64.314 62.300 -0.217 0.000 3.100 18 V CB -1.673 30.109 31.823 -0.070 0.000 0.194 18 V HN 1.063 nan 8.190 nan 0.000 0.098 19 Q N -0.557 119.183 119.800 -0.101 0.000 2.532 19 Q HA 0.064 4.405 4.340 0.001 0.000 0.247 19 Q C 2.148 178.101 176.000 -0.079 0.000 0.872 19 Q CA 1.032 56.807 55.803 -0.047 0.000 0.963 19 Q CB 0.546 29.348 28.738 0.107 0.000 1.159 19 Q HN 1.018 nan 8.270 nan 0.000 0.598 20 S N 0.207 115.856 115.700 -0.086 0.000 2.354 20 S HA -0.122 4.348 4.470 0.001 0.000 0.219 20 S C 1.956 176.475 174.600 -0.134 0.000 1.035 20 S CA 1.344 59.484 58.200 -0.101 0.000 1.037 20 S CB -1.307 61.824 63.200 -0.114 0.000 0.956 20 S HN 0.518 nan 8.310 nan 0.000 0.428 21 G N 2.985 111.681 108.800 -0.172 0.000 2.433 21 G HA2 -0.051 3.910 3.960 0.001 0.000 0.216 21 G HA3 -0.051 3.910 3.960 0.001 0.000 0.216 21 G C -0.661 174.127 174.900 -0.188 0.000 1.186 21 G CA 0.976 45.960 45.100 -0.194 0.000 0.779 21 G HN 0.523 nan 8.290 nan 0.000 0.543 22 P HA -0.107 nan 4.420 nan 0.000 0.218 22 P C 2.381 179.540 177.300 -0.234 0.000 1.148 22 P CA 2.062 65.035 63.100 -0.211 0.000 0.822 22 P CB -0.139 31.430 31.700 -0.217 0.000 0.784 23 S N -1.585 113.998 115.700 -0.195 0.000 2.368 23 S HA -0.237 4.234 4.470 0.001 0.000 0.225 23 S C 2.198 176.657 174.600 -0.235 0.000 1.030 23 S CA 1.351 59.430 58.200 -0.201 0.000 0.999 23 S CB -1.840 61.287 63.200 -0.121 0.000 0.844 23 S HN 0.249 nan 8.310 nan 0.000 0.459 24 C N 2.877 122.062 119.300 -0.192 0.000 2.432 24 C HA -0.077 4.384 4.460 0.001 0.000 0.277 24 C C 3.274 178.121 174.990 -0.238 0.000 1.249 24 C CA 1.882 60.789 59.018 -0.186 0.000 1.725 24 C CB -1.775 25.881 27.740 -0.140 0.000 2.028 24 C HN 0.831 nan 8.230 nan 0.000 0.477 25 T N -1.322 113.091 114.554 -0.234 0.000 2.904 25 T HA -0.204 4.147 4.350 0.001 0.000 0.267 25 T C 1.862 176.352 174.700 -0.350 0.000 1.059 25 T CA 1.704 63.661 62.100 -0.239 0.000 1.137 25 T CB -0.684 68.079 68.868 -0.175 0.000 0.879 25 T HN 0.797 nan 8.240 nan 0.000 0.467 26 Q N 0.172 119.691 119.800 -0.469 0.000 2.061 26 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 26 Q C 2.328 177.728 176.000 -0.999 0.000 0.984 26 Q CA 1.536 56.881 55.803 -0.764 0.000 0.846 26 Q CB -0.256 27.961 28.738 -0.869 0.000 0.902 26 Q HN 0.405 nan 8.270 nan 0.000 0.421 27 M N 0.169 119.306 119.600 -0.771 0.000 2.159 27 M HA -0.166 4.315 4.480 0.001 0.000 0.263 27 M C 2.243 178.109 176.300 -0.723 0.000 1.063 27 M CA 1.195 56.078 55.300 -0.695 0.000 1.110 27 M CB -0.808 31.452 32.600 -0.568 0.000 1.374 27 M HN 0.336 nan 8.290 nan 0.000 0.411 28 L N -0.112 120.837 121.223 -0.457 0.000 2.043 28 L HA -0.231 4.110 4.340 0.001 0.000 0.212 28 L C 2.774 179.569 176.870 -0.126 0.000 1.075 28 L CA 1.451 56.148 54.840 -0.239 0.000 0.752 28 L CB -0.988 40.988 42.059 -0.138 0.000 0.891 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 A N -0.676 122.036 122.820 -0.182 0.000 1.902 29 A HA -0.211 4.110 4.320 0.001 0.000 0.217 29 A C 1.893 179.561 177.584 0.140 0.000 1.181 29 A CA 1.358 53.358 52.037 -0.061 0.000 0.623 29 A CB -0.817 18.098 19.000 -0.142 0.000 0.818 29 A HN 0.516 nan 8.150 nan 0.000 0.443 30 W N -1.120 120.148 121.300 -0.054 0.000 2.421 30 W HA -0.007 4.654 4.660 0.002 0.000 0.270 30 W C 1.233 177.944 176.519 0.319 0.000 1.233 30 W CA 0.224 57.604 57.345 0.058 0.000 1.226 30 W CB -1.035 28.423 29.460 -0.004 0.000 1.121 30 W HN 0.348 nan 8.180 nan 0.000 0.579 31 F N -0.166 119.940 119.950 0.260 0.000 2.765 31 F HA 0.363 4.891 4.527 0.001 0.000 0.302 31 F C 2.000 177.758 175.800 -0.070 0.000 1.111 31 F CA 0.363 58.416 58.000 0.088 0.000 1.359 31 F CB -0.687 38.325 39.000 0.020 0.000 1.097 31 F HN 0.084 nan 8.300 nan 0.000 0.577 32 G N -0.506 108.403 108.800 0.181 0.000 2.192 32 G HA2 -0.020 3.940 3.960 0.001 0.000 0.193 32 G HA3 -0.020 3.940 3.960 0.001 0.000 0.193 32 G C 0.471 175.393 174.900 0.038 0.000 0.999 32 G CA -0.238 44.901 45.100 0.066 0.000 0.659 32 G HN 0.558 nan 8.290 nan 0.000 0.503 33 A N 0.127 122.974 122.820 0.045 0.000 2.366 33 A HA 0.540 4.861 4.320 0.001 0.000 0.249 33 A C 0.204 177.787 177.584 -0.002 0.000 1.084 33 A CA 0.755 52.799 52.037 0.012 0.000 0.794 33 A CB 0.390 19.392 19.000 0.004 0.000 1.034 33 A HN 0.616 nan 8.150 nan 0.000 0.491 34 D N 0.842 121.234 120.400 -0.013 0.000 2.347 34 D HA 0.406 5.047 4.640 0.001 0.000 0.235 34 D C -0.917 175.364 176.300 -0.032 0.000 1.149 34 D CA 0.068 54.054 54.000 -0.024 0.000 0.850 34 D CB 0.741 41.525 40.800 -0.027 0.000 1.061 34 D HN 0.127 nan 8.370 nan 0.000 0.487 35 V N 6.009 125.897 119.914 -0.043 0.000 2.357 35 V HA 0.332 4.452 4.120 0.001 0.000 0.284 35 V C 0.312 176.386 176.094 -0.034 0.000 1.018 35 V CA -0.739 61.533 62.300 -0.046 0.000 0.841 35 V CB 1.278 33.055 31.823 -0.077 0.000 0.991 35 V HN 0.538 nan 8.190 nan 0.000 0.437 36 I N 5.179 125.740 120.570 -0.015 0.000 2.306 36 I HA 0.369 4.540 4.170 0.001 0.000 0.288 36 I C 0.336 176.478 176.117 0.042 0.000 1.036 36 I CA -0.371 60.935 61.300 0.010 0.000 1.221 36 I CB 1.068 39.071 38.000 0.006 0.000 1.385 36 I HN 0.507 nan 8.210 nan 0.000 0.472 37 K N 7.407 127.847 120.400 0.067 0.000 2.297 37 K HA 0.498 4.819 4.320 0.001 0.000 0.286 37 K C -0.755 175.922 176.600 0.129 0.000 1.053 37 K CA -0.386 55.959 56.287 0.096 0.000 0.940 37 K CB 0.872 33.437 32.500 0.109 0.000 1.019 37 K HN 0.554 nan 8.250 nan 0.000 0.475 38 I N 4.691 125.370 120.570 0.182 0.000 2.355 38 I HA 0.209 4.380 4.170 0.001 0.000 0.288 38 I C -0.399 175.865 176.117 0.245 0.000 0.999 38 I CA -0.442 60.995 61.300 0.228 0.000 1.163 38 I CB 1.441 39.642 38.000 0.336 0.000 1.316 38 I HN 0.565 nan 8.210 nan 0.000 0.454 39 E N 6.137 126.430 120.200 0.155 0.000 2.288 39 E HA 0.421 4.772 4.350 0.001 0.000 0.268 39 E C -0.948 175.691 176.600 0.065 0.000 0.885 39 E CA -1.128 55.334 56.400 0.104 0.000 0.767 39 E CB 2.196 31.936 29.700 0.068 0.000 1.220 39 E HN 0.512 nan 8.360 nan 0.000 0.427 40 R N 1.090 121.610 120.500 0.033 0.000 2.537 40 R HA 0.236 4.577 4.340 0.001 0.000 0.280 40 R C -2.500 173.804 176.300 0.007 0.000 1.058 40 R CA -1.625 54.485 56.100 0.017 0.000 1.057 40 R CB -0.671 29.620 30.300 -0.015 0.000 0.973 40 R HN 0.067 nan 8.270 nan 0.000 0.438 41 P HA -0.044 nan 4.420 nan 0.000 0.264 41 P C 0.748 178.067 177.300 0.032 0.000 1.193 41 P CA 1.512 64.600 63.100 -0.020 0.000 0.763 41 P CB 0.836 32.503 31.700 -0.055 0.000 0.810 42 G N 1.764 110.569 108.800 0.009 0.000 2.363 42 G HA2 -0.310 3.651 3.960 0.001 0.000 0.238 42 G HA3 -0.310 3.651 3.960 0.001 0.000 0.238 42 G C 0.804 175.695 174.900 -0.016 0.000 1.062 42 G CA 0.451 45.560 45.100 0.014 0.000 0.629 42 G HN 0.552 nan 8.290 nan 0.000 0.514 43 V N 0.231 120.136 119.914 -0.015 0.000 3.090 43 V HA 0.589 4.710 4.120 0.001 0.000 0.237 43 V C 1.817 177.901 176.094 -0.016 0.000 1.209 43 V CA 2.435 64.723 62.300 -0.021 0.000 1.209 43 V CB 0.125 31.940 31.823 -0.014 0.000 0.971 43 V HN 2.474 nan 8.190 nan 0.000 0.477 44 G N 0.957 109.748 108.800 -0.014 0.000 2.645 44 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 44 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 44 G C -0.401 174.506 174.900 0.013 0.000 1.322 44 G CA 0.210 45.298 45.100 -0.020 0.000 0.898 44 G HN 0.648 nan 8.290 nan 0.000 0.573 45 D N -0.231 120.179 120.400 0.017 0.000 2.531 45 D HA 0.132 4.773 4.640 0.001 0.000 0.239 45 D C 1.792 178.102 176.300 0.017 0.000 1.144 45 D CA 0.752 54.786 54.000 0.057 0.000 0.869 45 D CB 1.319 42.217 40.800 0.163 0.000 1.160 45 D HN 0.754 nan 8.370 nan 0.000 0.484 46 V N 4.134 124.060 119.914 0.021 0.000 2.439 46 V HA -0.323 3.798 4.120 0.001 0.000 0.253 46 V C 2.299 178.221 176.094 -0.287 0.000 1.074 46 V CA 3.042 65.301 62.300 -0.068 0.000 1.076 46 V CB -0.602 31.211 31.823 -0.016 0.000 0.664 46 V HN 0.865 nan 8.190 nan 0.000 0.461 47 T N -2.302 112.130 114.554 -0.204 0.000 2.977 47 T HA -0.198 4.152 4.350 0.001 0.000 0.271 47 T C 1.853 176.534 174.700 -0.032 0.000 1.105 47 T CA 1.267 63.218 62.100 -0.248 0.000 1.116 47 T CB -0.570 68.025 68.868 -0.455 0.000 0.878 47 T HN 0.580 nan 8.240 nan 0.000 0.509 48 R N 0.949 121.406 120.500 -0.071 0.000 2.120 48 R HA -0.078 4.263 4.340 0.001 0.000 0.234 48 R C 2.437 178.731 176.300 -0.011 0.000 1.123 48 R CA 1.649 57.660 56.100 -0.150 0.000 0.975 48 R CB -0.446 29.629 30.300 -0.375 0.000 0.866 48 R HN 0.802 nan 8.270 nan 0.000 0.446 49 H N -1.045 118.015 119.070 -0.018 0.000 2.755 49 H HA 0.237 4.794 4.556 0.001 0.000 0.273 49 H C -0.276 175.083 175.328 0.051 0.000 1.055 49 H CA -0.359 55.693 56.048 0.006 0.000 1.191 49 H CB 0.522 30.276 29.762 -0.013 0.000 1.536 49 H HN 0.076 nan 8.280 nan 0.000 0.529 50 Q N 1.662 121.372 119.800 -0.151 0.000 2.257 50 Q HA 0.341 4.682 4.340 0.001 0.000 0.255 50 Q C 0.227 176.281 176.000 0.090 0.000 0.920 50 Q CA -0.625 55.170 55.803 -0.013 0.000 0.927 50 Q CB 2.161 30.926 28.738 0.044 0.000 1.229 50 Q HN 0.368 nan 8.270 nan 0.000 0.433 51 L N 1.332 122.589 121.223 0.056 0.000 3.608 51 L HA -0.283 4.058 4.340 0.001 0.000 0.422 51 L C -0.116 176.778 176.870 0.041 0.000 1.260 51 L CA 0.235 55.093 54.840 0.029 0.000 0.889 51 L CB -1.564 40.486 42.059 -0.015 0.000 1.821 51 L HN 0.645 nan 8.230 nan 0.000 0.884 52 R N 1.544 122.076 120.500 0.052 0.000 2.570 52 R HA 0.029 4.370 4.340 0.001 0.000 0.277 52 R C 1.257 177.576 176.300 0.032 0.000 1.039 52 R CA 0.596 56.724 56.100 0.046 0.000 1.065 52 R CB 0.478 30.808 30.300 0.049 0.000 0.964 52 R HN 0.326 nan 8.270 nan 0.000 0.428 53 D N 2.549 122.966 120.400 0.028 0.000 2.423 53 D HA 0.034 4.675 4.640 0.001 0.000 0.208 53 D C 0.410 176.724 176.300 0.023 0.000 1.068 53 D CA 0.400 54.414 54.000 0.024 0.000 0.860 53 D CB 0.504 41.319 40.800 0.025 0.000 0.992 53 D HN 0.292 nan 8.370 nan 0.000 0.504 54 I N 1.249 121.833 120.570 0.023 0.000 2.466 54 I HA 0.281 4.452 4.170 0.001 0.000 0.289 54 I C -2.559 173.570 176.117 0.019 0.000 1.026 54 I CA -2.440 58.872 61.300 0.021 0.000 1.078 54 I CB 2.419 40.431 38.000 0.022 0.000 1.249 54 I HN -0.394 nan 8.210 nan 0.000 0.429 55 P HA -0.034 nan 4.420 nan 0.000 0.263 55 P C -0.044 177.261 177.300 0.009 0.000 1.175 55 P CA 0.527 63.635 63.100 0.013 0.000 0.761 55 P CB 0.283 31.989 31.700 0.010 0.000 0.794 56 D N -0.584 119.820 120.400 0.007 0.000 3.028 56 D HA -0.216 4.425 4.640 0.001 0.000 0.211 56 D C 0.558 176.854 176.300 -0.007 0.000 1.136 56 D CA 1.290 55.289 54.000 -0.002 0.000 0.987 56 D CB -0.986 39.810 40.800 -0.005 0.000 1.128 56 D HN 0.464 nan 8.370 nan 0.000 0.406 57 I N -2.165 118.404 120.570 -0.002 0.000 2.822 57 I HA 0.371 4.542 4.170 0.001 0.000 0.312 57 I C 0.253 176.362 176.117 -0.014 0.000 1.011 57 I CA -0.881 60.413 61.300 -0.010 0.000 1.105 57 I CB 1.230 39.230 38.000 0.000 0.000 1.291 57 I HN -0.355 nan 8.210 nan 0.000 0.474 58 D N 3.313 123.690 120.400 -0.038 0.000 2.583 58 D HA 0.139 4.780 4.640 0.001 0.000 0.232 58 D C 0.282 176.597 176.300 0.024 0.000 1.128 58 D CA 0.513 54.488 54.000 -0.043 0.000 0.859 58 D CB 1.062 41.831 40.800 -0.052 0.000 1.169 58 D HN 0.773 nan 8.370 nan 0.000 0.481 59 A N 2.780 125.636 122.820 0.059 0.000 2.386 59 A HA 0.138 4.459 4.320 0.001 0.000 0.248 59 A C 1.632 179.270 177.584 0.090 0.000 1.082 59 A CA -0.469 51.617 52.037 0.082 0.000 0.789 59 A CB 0.277 19.345 19.000 0.114 0.000 1.025 59 A HN 0.694 nan 8.150 nan 0.000 0.490 60 L N 0.653 121.901 121.223 0.041 0.000 2.129 60 L HA -0.240 4.101 4.340 0.001 0.000 0.212 60 L C 2.239 179.177 176.870 0.113 0.000 1.087 60 L CA 1.486 56.332 54.840 0.009 0.000 0.757 60 L CB -0.644 41.431 42.059 0.026 0.000 0.896 60 L HN 0.904 nan 8.230 nan 0.000 0.434 61 Y N 0.174 120.480 120.300 0.010 0.000 2.165 61 Y HA -0.334 4.217 4.550 0.001 0.000 0.286 61 Y C 2.456 178.369 175.900 0.021 0.000 1.155 61 Y CA 1.460 59.570 58.100 0.017 0.000 1.164 61 Y CB -0.712 37.759 38.460 0.018 0.000 0.978 61 Y HN 0.157 nan 8.280 nan 0.000 0.513 62 F N 0.670 120.631 119.950 0.019 0.000 2.163 62 F HA -0.126 4.402 4.527 0.001 0.000 0.297 62 F C 2.576 178.338 175.800 -0.063 0.000 1.094 62 F CA 2.323 60.276 58.000 -0.079 0.000 1.290 62 F CB -0.672 38.277 39.000 -0.085 0.000 1.017 62 F HN 0.067 nan 8.300 nan 0.000 0.483 63 T N -1.751 112.740 114.554 -0.104 0.000 2.951 63 T HA -0.148 4.202 4.350 0.001 0.000 0.268 63 T C 1.799 176.423 174.700 -0.128 0.000 1.073 63 T CA 1.400 63.329 62.100 -0.285 0.000 1.134 63 T CB -0.514 67.917 68.868 -0.729 0.000 0.884 63 T HN 0.367 nan 8.240 nan 0.000 0.479 64 M N 0.078 119.673 119.600 -0.009 0.000 2.595 64 M HA 0.368 4.848 4.480 0.001 0.000 0.248 64 M C 1.323 177.651 176.300 0.048 0.000 1.119 64 M CA 0.735 56.137 55.300 0.170 0.000 1.079 64 M CB -0.014 32.704 32.600 0.196 0.000 1.472 64 M HN 0.202 nan 8.290 nan 0.000 0.501 65 L N -1.160 119.987 121.223 -0.126 0.000 2.858 65 L HA 0.175 4.516 4.340 0.001 0.000 0.251 65 L C 0.176 176.823 176.870 -0.373 0.000 1.149 65 L CA 0.198 54.906 54.840 -0.219 0.000 0.955 65 L CB 0.253 42.198 42.059 -0.191 0.000 1.289 65 L HN 0.212 nan 8.230 nan 0.000 0.542 66 N N -1.471 116.948 118.700 -0.469 0.000 2.305 66 N HA 0.116 4.857 4.740 0.001 0.000 0.248 66 N C -0.224 175.130 175.510 -0.260 0.000 1.290 66 N CA -0.099 52.646 53.050 -0.507 0.000 0.873 66 N CB 0.948 38.829 38.487 -1.011 0.000 1.261 66 N HN -0.111 nan 8.380 nan 0.000 0.504 67 S N 1.313 116.954 115.700 -0.098 0.000 2.558 67 S HA 0.042 4.513 4.470 0.001 0.000 0.288 67 S C 0.853 175.492 174.600 0.065 0.000 1.318 67 S CA 0.020 58.292 58.200 0.120 0.000 1.056 67 S CB 0.173 63.609 63.200 0.393 0.000 0.853 67 S HN 0.450 nan 8.310 nan 0.000 0.505 68 N N -0.026 118.759 118.700 0.141 0.000 2.878 68 N HA -0.146 4.595 4.740 0.001 0.000 0.247 68 N C -0.736 174.791 175.510 0.028 0.000 1.021 68 N CA 0.927 54.050 53.050 0.122 0.000 0.873 68 N CB -0.714 37.903 38.487 0.217 0.000 1.128 68 N HN 0.554 nan 8.380 nan 0.000 0.571 69 K N 0.814 121.222 120.400 0.014 0.000 2.123 69 K HA 0.523 4.844 4.320 0.001 0.000 0.248 69 K C 0.183 176.809 176.600 0.044 0.000 0.969 69 K CA -0.469 55.816 56.287 -0.004 0.000 0.882 69 K CB 1.492 33.978 32.500 -0.023 0.000 1.080 69 K HN 0.028 nan 8.250 nan 0.000 0.441 70 R N 0.236 120.732 120.500 -0.008 0.000 2.540 70 R HA 0.302 4.643 4.340 0.001 0.000 0.287 70 R C -0.621 175.829 176.300 0.250 0.000 0.980 70 R CA -0.521 55.582 56.100 0.005 0.000 0.966 70 R CB 1.839 31.957 30.300 -0.304 0.000 1.106 70 R HN 0.452 nan 8.270 nan 0.000 0.480 71 S N 2.806 118.785 115.700 0.465 0.000 2.498 71 S HA 0.477 4.948 4.470 0.001 0.000 0.317 71 S C -0.712 173.980 174.600 0.153 0.000 1.090 71 S CA -0.767 57.568 58.200 0.224 0.000 1.089 71 S CB 0.641 63.938 63.200 0.161 0.000 0.997 71 S HN 0.552 nan 8.310 nan 0.000 0.470 72 I N 3.760 124.391 120.570 0.101 0.000 2.433 72 I HA 0.490 4.661 4.170 0.001 0.000 0.292 72 I C -0.431 175.702 176.117 0.026 0.000 1.001 72 I CA -0.622 60.708 61.300 0.050 0.000 1.119 72 I CB 1.486 39.508 38.000 0.036 0.000 1.289 72 I HN 0.675 nan 8.210 nan 0.000 0.438 73 E N 6.884 127.071 120.200 -0.021 0.000 2.229 73 E HA 0.430 4.781 4.350 0.001 0.000 0.283 73 E C -1.358 175.204 176.600 -0.064 0.000 1.030 73 E CA -0.425 55.947 56.400 -0.047 0.000 0.836 73 E CB 1.681 31.320 29.700 -0.102 0.000 1.068 73 E HN 0.344 nan 8.360 nan 0.000 0.401 74 L N 4.298 125.510 121.223 -0.020 0.000 2.639 74 L HA 0.229 4.570 4.340 0.001 0.000 0.264 74 L C -1.460 175.439 176.870 0.048 0.000 0.948 74 L CA -0.443 54.394 54.840 -0.006 0.000 0.912 74 L CB 1.738 43.803 42.059 0.011 0.000 1.294 74 L HN 0.332 nan 8.230 nan 0.000 0.412 75 N N 2.224 120.948 118.700 0.040 0.000 2.439 75 N HA 0.119 4.860 4.740 0.001 0.000 0.243 75 N C 0.792 176.363 175.510 0.102 0.000 1.088 75 N CA 0.568 53.666 53.050 0.081 0.000 0.940 75 N CB 1.130 39.674 38.487 0.096 0.000 1.180 75 N HN 0.785 nan 8.380 nan 0.000 0.505 76 T N 0.216 114.859 114.554 0.148 0.000 3.160 76 T HA 0.076 4.427 4.350 0.001 0.000 0.257 76 T C 1.174 175.981 174.700 0.179 0.000 1.147 76 T CA 0.653 62.863 62.100 0.184 0.000 1.064 76 T CB 0.067 69.081 68.868 0.245 0.000 0.949 76 T HN 0.350 nan 8.240 nan 0.000 0.526 77 K N 1.783 122.257 120.400 0.124 0.000 2.459 77 K HA 0.075 4.396 4.320 0.001 0.000 0.193 77 K C 0.903 177.543 176.600 0.068 0.000 1.030 77 K CA 0.409 56.748 56.287 0.086 0.000 1.026 77 K CB 0.175 32.711 32.500 0.060 0.000 0.809 77 K HN 0.594 nan 8.250 nan 0.000 0.504 78 T N -2.915 111.685 114.554 0.076 0.000 2.907 78 T HA 0.439 4.789 4.350 0.001 0.000 0.284 78 T C 1.261 176.000 174.700 0.064 0.000 1.004 78 T CA -0.550 61.587 62.100 0.062 0.000 1.063 78 T CB 1.940 70.847 68.868 0.066 0.000 0.992 78 T HN 0.002 nan 8.240 nan 0.000 0.483 79 A N 0.888 123.737 122.820 0.049 0.000 1.948 79 A HA -0.104 4.217 4.320 0.001 0.000 0.220 79 A C 2.405 180.028 177.584 0.066 0.000 1.177 79 A CA 2.103 54.169 52.037 0.049 0.000 0.636 79 A CB -1.173 17.848 19.000 0.035 0.000 0.815 79 A HN 0.928 nan 8.150 nan 0.000 0.449 80 E N -0.602 119.635 120.200 0.061 0.000 2.072 80 E HA -0.025 4.326 4.350 0.001 0.000 0.190 80 E C 2.245 178.879 176.600 0.056 0.000 0.982 80 E CA 1.333 57.769 56.400 0.059 0.000 0.803 80 E CB -1.108 28.618 29.700 0.044 0.000 0.755 80 E HN 0.697 nan 8.360 nan 0.000 0.453 81 G N 0.762 109.596 108.800 0.058 0.000 2.440 81 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 81 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 81 G C 1.766 176.722 174.900 0.094 0.000 1.154 81 G CA 1.187 46.321 45.100 0.057 0.000 0.767 81 G HN 0.469 nan 8.290 nan 0.000 0.552 82 K N 0.029 120.521 120.400 0.153 0.000 2.057 82 K HA -0.070 4.251 4.320 0.001 0.000 0.207 82 K C 2.557 179.299 176.600 0.237 0.000 1.049 82 K CA 1.222 57.675 56.287 0.278 0.000 0.931 82 K CB -0.194 32.434 32.500 0.213 0.000 0.714 82 K HN 0.340 nan 8.250 nan 0.000 0.440 83 E N 0.858 121.149 120.200 0.152 0.000 2.058 83 E HA -0.153 4.198 4.350 0.001 0.000 0.194 83 E C 2.037 178.717 176.600 0.132 0.000 0.997 83 E CA 1.428 57.913 56.400 0.141 0.000 0.801 83 E CB -0.566 29.215 29.700 0.135 0.000 0.746 83 E HN 0.243 nan 8.360 nan 0.000 0.450 84 V N 0.641 120.617 119.914 0.103 0.000 2.295 84 V HA -0.241 3.880 4.120 0.001 0.000 0.246 84 V C 2.664 178.760 176.094 0.004 0.000 1.049 84 V CA 2.269 64.613 62.300 0.074 0.000 1.024 84 V CB -0.695 31.105 31.823 -0.037 0.000 0.648 84 V HN 0.464 nan 8.190 nan 0.000 0.447 85 M N 0.664 120.231 119.600 -0.056 0.000 2.108 85 M HA -0.196 4.285 4.480 0.001 0.000 0.261 85 M C 2.075 178.211 176.300 -0.274 0.000 1.066 85 M CA 2.190 57.342 55.300 -0.247 0.000 1.107 85 M CB -0.842 31.507 32.600 -0.417 0.000 1.356 85 M HN 0.487 nan 8.290 nan 0.000 0.406 86 E N -0.316 119.837 120.200 -0.077 0.000 2.077 86 E HA -0.237 4.114 4.350 0.001 0.000 0.193 86 E C 1.870 178.445 176.600 -0.041 0.000 0.989 86 E CA 1.525 57.919 56.400 -0.009 0.000 0.800 86 E CB -0.095 29.697 29.700 0.153 0.000 0.746 86 E HN 0.599 nan 8.360 nan 0.000 0.452 87 K N 0.147 120.547 120.400 -0.000 0.000 2.147 87 K HA -0.099 4.222 4.320 0.001 0.000 0.205 87 K C 2.225 178.812 176.600 -0.022 0.000 1.049 87 K CA 1.052 57.343 56.287 0.006 0.000 0.936 87 K CB -0.061 32.476 32.500 0.063 0.000 0.722 87 K HN 0.209 nan 8.250 nan 0.000 0.446 88 L N 0.656 121.849 121.223 -0.050 0.000 2.093 88 L HA -0.149 4.191 4.340 0.001 0.000 0.208 88 L C 2.250 179.065 176.870 -0.092 0.000 1.085 88 L CA 1.057 55.857 54.840 -0.067 0.000 0.755 88 L CB -0.235 41.765 42.059 -0.097 0.000 0.904 88 L HN 0.166 nan 8.230 nan 0.000 0.435 89 I N -0.655 119.830 120.570 -0.142 0.000 2.315 89 I HA -0.273 3.898 4.170 0.001 0.000 0.248 89 I C 2.699 178.764 176.117 -0.087 0.000 1.117 89 I CA 0.875 62.089 61.300 -0.143 0.000 1.404 89 I CB -0.182 37.683 38.000 -0.225 0.000 1.071 89 I HN 0.194 nan 8.210 nan 0.000 0.419 90 R N 0.850 121.305 120.500 -0.074 0.000 2.159 90 R HA -0.162 4.179 4.340 0.001 0.000 0.237 90 R C 1.591 177.870 176.300 -0.036 0.000 1.131 90 R CA 1.287 57.357 56.100 -0.051 0.000 0.982 90 R CB 0.130 30.405 30.300 -0.040 0.000 0.868 90 R HN 0.253 nan 8.270 nan 0.000 0.453 91 E N -0.907 119.273 120.200 -0.033 0.000 2.498 91 E HA 0.208 4.559 4.350 0.001 0.000 0.203 91 E C -0.320 176.268 176.600 -0.019 0.000 1.013 91 E CA 0.265 56.652 56.400 -0.022 0.000 0.927 91 E CB 1.116 30.806 29.700 -0.016 0.000 1.012 91 E HN 0.312 nan 8.360 nan 0.000 0.482 92 A N 0.950 123.756 122.820 -0.024 0.000 2.279 92 A HA 0.277 4.597 4.320 0.001 0.000 0.303 92 A C 0.604 178.188 177.584 0.000 0.000 1.108 92 A CA -0.404 51.623 52.037 -0.016 0.000 0.830 92 A CB 0.747 19.732 19.000 -0.025 0.000 1.106 92 A HN -0.147 nan 8.150 nan 0.000 0.493 93 D N -0.162 120.243 120.400 0.009 0.000 2.277 93 D HA 0.177 4.818 4.640 0.001 0.000 0.209 93 D C -0.055 176.269 176.300 0.040 0.000 0.970 93 D CA 1.359 55.373 54.000 0.022 0.000 0.874 93 D CB 0.337 41.147 40.800 0.016 0.000 0.982 93 D HN 0.473 nan 8.370 nan 0.000 0.504 94 I N 1.180 121.772 120.570 0.036 0.000 2.607 94 I HA 0.252 4.423 4.170 0.001 0.000 0.290 94 I C -1.133 175.020 176.117 0.059 0.000 1.129 94 I CA -0.566 60.766 61.300 0.053 0.000 1.042 94 I CB 3.370 41.388 38.000 0.029 0.000 1.242 94 I HN -0.207 nan 8.210 nan 0.000 0.421 95 L N 6.984 128.279 121.223 0.120 0.000 2.362 95 L HA 0.726 5.067 4.340 0.001 0.000 0.275 95 L C -1.431 175.568 176.870 0.215 0.000 0.998 95 L CA -0.669 54.262 54.840 0.152 0.000 0.820 95 L CB 1.894 44.055 42.059 0.171 0.000 1.270 95 L HN 0.326 nan 8.230 nan 0.000 0.415 96 V N 3.712 123.709 119.914 0.138 0.000 2.604 96 V HA 0.518 4.639 4.120 0.001 0.000 0.305 96 V C -0.792 175.361 176.094 0.100 0.000 1.043 96 V CA -0.509 61.824 62.300 0.054 0.000 0.888 96 V CB 2.057 33.855 31.823 -0.040 0.000 0.995 96 V HN 0.871 nan 8.190 nan 0.000 0.429 97 E N 3.087 123.312 120.200 0.041 0.000 2.340 97 E HA 0.555 4.906 4.350 0.001 0.000 0.273 97 E C -0.735 175.740 176.600 -0.209 0.000 0.891 97 E CA -0.863 55.530 56.400 -0.013 0.000 0.757 97 E CB 1.758 31.662 29.700 0.340 0.000 1.231 97 E HN 0.521 nan 8.360 nan 0.000 0.439 98 N N 2.679 121.099 118.700 -0.466 0.000 2.628 98 N HA 0.174 4.915 4.740 0.001 0.000 0.299 98 N C -1.417 173.854 175.510 -0.399 0.000 1.834 98 N CA -0.438 52.398 53.050 -0.358 0.000 0.871 98 N CB -0.449 37.845 38.487 -0.321 0.000 1.377 98 N HN 0.374 nan 8.380 nan 0.000 0.493 99 F N 1.219 121.113 119.950 -0.094 0.000 2.362 99 F HA 0.295 4.822 4.527 0.001 0.000 0.311 99 F C 1.590 177.337 175.800 -0.090 0.000 1.161 99 F CA -1.069 56.842 58.000 -0.148 0.000 1.085 99 F CB 0.418 39.269 39.000 -0.249 0.000 1.311 99 F HN 0.168 nan 8.300 nan 0.000 0.524 100 H N -0.443 118.762 119.070 0.226 0.000 2.998 100 H HA 0.144 4.701 4.556 0.001 0.000 0.353 100 H C -2.805 172.602 175.328 0.133 0.000 1.099 100 H CA -2.448 53.673 56.048 0.123 0.000 1.393 100 H CB -0.950 28.868 29.762 0.094 0.000 1.343 100 H HN 0.112 nan 8.280 nan 0.000 0.609 101 P HA 0.006 nan 4.420 nan 0.000 0.261 101 P C 1.130 178.650 177.300 0.368 0.000 1.173 101 P CA 2.087 65.357 63.100 0.284 0.000 0.760 101 P CB 0.470 32.296 31.700 0.211 0.000 0.783 102 G N 2.650 111.602 108.800 0.254 0.000 2.320 102 G HA2 -0.378 3.583 3.960 0.001 0.000 0.242 102 G HA3 -0.378 3.583 3.960 0.001 0.000 0.242 102 G C 1.274 176.297 174.900 0.205 0.000 1.033 102 G CA 0.677 45.918 45.100 0.235 0.000 0.620 102 G HN 0.672 nan 8.290 nan 0.000 0.517 103 A N 0.525 123.398 122.820 0.088 0.000 1.849 103 A HA 0.119 4.440 4.320 0.001 0.000 0.217 103 A C 2.365 180.016 177.584 0.112 0.000 1.202 103 A CA 2.426 54.398 52.037 -0.109 0.000 0.629 103 A CB -0.539 18.139 19.000 -0.536 0.000 0.834 103 A HN 1.298 nan 8.150 nan 0.000 0.447 104 I N -0.870 119.846 120.570 0.242 0.000 2.546 104 I HA -0.190 3.981 4.170 0.001 0.000 0.255 104 I C 1.455 177.734 176.117 0.271 0.000 1.163 104 I CA 1.625 63.149 61.300 0.373 0.000 1.457 104 I CB -0.257 38.060 38.000 0.529 0.000 1.092 104 I HN 0.268 nan 8.210 nan 0.000 0.434 105 D N 0.835 121.367 120.400 0.220 0.000 2.104 105 D HA -0.249 4.392 4.640 0.001 0.000 0.194 105 D C 2.318 178.671 176.300 0.089 0.000 0.994 105 D CA 2.002 56.096 54.000 0.156 0.000 0.830 105 D CB -0.746 40.146 40.800 0.153 0.000 0.959 105 D HN 0.649 nan 8.370 nan 0.000 0.452 106 H N -0.299 118.831 119.070 0.099 0.000 2.521 106 H HA 0.165 4.722 4.556 0.001 0.000 0.286 106 H C 2.089 177.436 175.328 0.032 0.000 1.034 106 H CA 1.278 57.363 56.048 0.062 0.000 1.278 106 H CB -0.692 29.122 29.762 0.086 0.000 1.386 106 H HN 0.134 nan 8.280 nan 0.000 0.567 107 M N -0.328 119.309 119.600 0.061 0.000 2.558 107 M HA 0.215 4.696 4.480 0.001 0.000 0.255 107 M C 2.128 178.290 176.300 -0.228 0.000 1.113 107 M CA 1.014 56.325 55.300 0.019 0.000 1.097 107 M CB 0.791 33.520 32.600 0.213 0.000 1.426 107 M HN 0.679 nan 8.290 nan 0.000 0.488 108 G N 0.179 108.843 108.800 -0.228 0.000 2.159 108 G HA2 -0.237 3.724 3.960 0.001 0.000 0.227 108 G HA3 -0.237 3.724 3.960 0.001 0.000 0.227 108 G C -0.079 174.528 174.900 -0.488 0.000 0.986 108 G CA -0.625 44.237 45.100 -0.397 0.000 0.651 108 G HN 0.438 nan 8.290 nan 0.000 0.523 109 F N 3.076 123.071 119.950 0.075 0.000 2.441 109 F HA 0.436 4.964 4.527 0.001 0.000 0.337 109 F C 1.311 177.119 175.800 0.013 0.000 1.182 109 F CA 0.003 58.026 58.000 0.038 0.000 1.279 109 F CB 0.466 39.422 39.000 -0.073 0.000 1.614 109 F HN 0.161 nan 8.300 nan 0.000 0.574 110 T N -2.786 111.861 114.554 0.156 0.000 2.910 110 T HA -0.056 4.295 4.350 0.001 0.000 0.293 110 T C 1.211 176.014 174.700 0.173 0.000 1.015 110 T CA -0.766 61.435 62.100 0.168 0.000 1.094 110 T CB 1.130 70.075 68.868 0.128 0.000 0.968 110 T HN 0.724 nan 8.240 nan 0.000 0.521 111 W N 2.060 123.374 121.300 0.023 0.000 2.290 111 W HA -0.304 4.357 4.660 0.000 0.000 0.311 111 W C 1.279 177.815 176.519 0.029 0.000 1.238 111 W CA 1.829 59.186 57.345 0.019 0.000 1.255 111 W CB -0.049 29.549 29.460 0.229 0.000 1.145 111 W HN 0.830 nan 8.180 nan 0.000 0.506 112 E N -1.108 119.030 120.200 -0.104 0.000 2.077 112 E HA -0.270 4.081 4.350 0.001 0.000 0.193 112 E C 2.111 178.588 176.600 -0.204 0.000 0.989 112 E CA 1.860 58.088 56.400 -0.286 0.000 0.800 112 E CB -1.026 28.617 29.700 -0.094 0.000 0.746 112 E HN 0.486 nan 8.360 nan 0.000 0.452 113 H N -0.245 118.725 119.070 -0.166 0.000 2.333 113 H HA -0.037 4.520 4.556 0.001 0.000 0.302 113 H C 2.046 177.306 175.328 -0.113 0.000 1.075 113 H CA 1.109 57.083 56.048 -0.124 0.000 1.348 113 H CB 0.070 29.782 29.762 -0.084 0.000 1.393 113 H HN 0.094 nan 8.280 nan 0.000 0.509 114 I N 1.330 121.790 120.570 -0.185 0.000 2.145 114 I HA -0.364 3.807 4.170 0.001 0.000 0.244 114 I C 2.857 178.813 176.117 -0.269 0.000 1.075 114 I CA 1.667 62.843 61.300 -0.207 0.000 1.332 114 I CB -0.442 37.493 38.000 -0.107 0.000 1.033 114 I HN 0.369 nan 8.210 nan 0.000 0.410 115 Q N 0.171 119.679 119.800 -0.487 0.000 2.135 115 Q HA -0.290 4.051 4.340 0.001 0.000 0.204 115 Q C 2.406 178.234 176.000 -0.286 0.000 0.981 115 Q CA 2.385 57.871 55.803 -0.528 0.000 0.856 115 Q CB -0.114 28.105 28.738 -0.864 0.000 0.902 115 Q HN 0.690 nan 8.270 nan 0.000 0.425 116 E N 0.432 120.486 120.200 -0.242 0.000 2.072 116 E HA -0.140 4.211 4.350 0.001 0.000 0.190 116 E C 1.631 178.149 176.600 -0.138 0.000 0.982 116 E CA 1.235 57.549 56.400 -0.144 0.000 0.803 116 E CB -0.773 28.893 29.700 -0.057 0.000 0.755 116 E HN 0.516 nan 8.360 nan 0.000 0.453 117 I N 0.604 121.050 120.570 -0.207 0.000 2.208 117 I HA -0.132 4.039 4.170 0.001 0.000 0.245 117 I C 1.103 177.155 176.117 -0.108 0.000 1.097 117 I CA 1.340 62.540 61.300 -0.167 0.000 1.363 117 I CB 0.164 38.027 38.000 -0.228 0.000 1.051 117 I HN 0.205 nan 8.210 nan 0.000 0.413 118 N N -0.235 118.401 118.700 -0.105 0.000 2.747 118 N HA 0.144 4.885 4.740 0.001 0.000 0.262 118 N C -2.274 173.213 175.510 -0.037 0.000 1.261 118 N CA -1.487 51.528 53.050 -0.058 0.000 0.809 118 N CB 1.250 39.713 38.487 -0.041 0.000 1.450 118 N HN -0.188 nan 8.380 nan 0.000 0.560 119 P HA 0.045 nan 4.420 nan 0.000 0.242 119 P C 0.509 177.827 177.300 0.029 0.000 1.197 119 P CA 0.528 63.615 63.100 -0.022 0.000 0.765 119 P CB 0.469 32.147 31.700 -0.038 0.000 0.936 120 R N -0.919 119.599 120.500 0.030 0.000 2.312 120 R HA 0.215 4.556 4.340 0.001 0.000 0.205 120 R C 0.875 177.221 176.300 0.077 0.000 0.904 120 R CA -0.407 55.720 56.100 0.044 0.000 1.052 120 R CB -0.152 30.161 30.300 0.021 0.000 1.014 120 R HN 0.192 nan 8.270 nan 0.000 0.503 121 L N 1.820 123.105 121.223 0.103 0.000 2.367 121 L HA 0.232 4.573 4.340 0.001 0.000 0.275 121 L C -0.428 176.576 176.870 0.223 0.000 1.129 121 L CA 0.047 54.970 54.840 0.138 0.000 0.839 121 L CB 0.661 42.792 42.059 0.121 0.000 1.133 121 L HN -0.024 nan 8.230 nan 0.000 0.453 122 I N 6.031 126.694 120.570 0.155 0.000 2.312 122 I HA 0.177 4.348 4.170 0.001 0.000 0.291 122 I C -0.476 175.734 176.117 0.156 0.000 1.031 122 I CA 0.027 61.401 61.300 0.122 0.000 1.293 122 I CB 0.613 38.651 38.000 0.063 0.000 1.403 122 I HN 0.489 nan 8.210 nan 0.000 0.484 123 F N 5.906 125.786 119.950 -0.115 0.000 2.405 123 F HA 0.668 5.196 4.527 0.001 0.000 0.355 123 F C 0.566 176.251 175.800 -0.191 0.000 1.121 123 F CA -0.597 57.322 58.000 -0.134 0.000 1.112 123 F CB 0.922 39.811 39.000 -0.185 0.000 1.126 123 F HN 0.446 nan 8.300 nan 0.000 0.481 124 G N 3.572 112.170 108.800 -0.338 0.000 2.417 124 G HA2 0.447 4.408 3.960 0.001 0.000 0.320 124 G HA3 0.447 4.408 3.960 0.001 0.000 0.320 124 G C -1.601 172.937 174.900 -0.603 0.000 1.204 124 G CA -0.585 44.256 45.100 -0.432 0.000 0.923 124 G HN 0.642 nan 8.290 nan 0.000 0.466 125 S N 1.901 117.243 115.700 -0.597 0.000 2.614 125 S HA 0.642 5.113 4.470 0.001 0.000 0.288 125 S C -0.593 173.840 174.600 -0.278 0.000 1.137 125 S CA -0.659 57.247 58.200 -0.490 0.000 0.992 125 S CB 0.774 63.619 63.200 -0.592 0.000 1.026 125 S HN 0.454 nan 8.310 nan 0.000 0.486 126 I N 4.726 125.173 120.570 -0.206 0.000 2.412 126 I HA 0.568 4.739 4.170 0.001 0.000 0.296 126 I C -0.128 175.915 176.117 -0.123 0.000 0.987 126 I CA -0.680 60.524 61.300 -0.161 0.000 1.180 126 I CB 1.480 39.383 38.000 -0.163 0.000 1.340 126 I HN 0.421 nan 8.210 nan 0.000 0.455 127 K N 3.131 123.470 120.400 -0.101 0.000 2.466 127 K HA 0.414 4.735 4.320 0.001 0.000 0.260 127 K C 0.689 177.220 176.600 -0.116 0.000 1.011 127 K CA -0.666 55.588 56.287 -0.056 0.000 0.871 127 K CB 1.670 34.180 32.500 0.015 0.000 1.404 127 K HN 0.661 nan 8.250 nan 0.000 0.450 128 G N 0.421 109.156 108.800 -0.108 0.000 2.421 128 G HA2 -0.086 3.875 3.960 0.001 0.000 0.216 128 G HA3 -0.086 3.875 3.960 0.001 0.000 0.216 128 G C 0.083 174.533 174.900 -0.750 0.000 1.171 128 G CA 1.143 46.005 45.100 -0.396 0.000 0.775 128 G HN 0.335 nan 8.290 nan 0.000 0.543 129 F N -0.705 119.257 119.950 0.020 0.000 2.629 129 F HA 0.399 4.927 4.527 0.002 0.000 0.316 129 F C -0.535 175.282 175.800 0.029 0.000 1.081 129 F CA -1.366 56.660 58.000 0.044 0.000 0.954 129 F CB 1.258 40.327 39.000 0.115 0.000 1.337 129 F HN -0.210 nan 8.300 nan 0.000 0.474 130 D N 0.178 120.713 120.400 0.226 0.000 2.378 130 D HA 0.017 4.658 4.640 0.001 0.000 0.238 130 D C 1.125 177.495 176.300 0.116 0.000 1.180 130 D CA 0.157 54.230 54.000 0.121 0.000 0.895 130 D CB 1.025 41.876 40.800 0.086 0.000 1.192 130 D HN 0.513 nan 8.370 nan 0.000 0.438 131 E N 0.245 120.490 120.200 0.075 0.000 2.153 131 E HA -0.151 4.200 4.350 0.001 0.000 0.194 131 E C 1.830 178.461 176.600 0.052 0.000 0.988 131 E CA 1.280 57.720 56.400 0.068 0.000 0.811 131 E CB -0.323 29.411 29.700 0.058 0.000 0.746 131 E HN 0.693 nan 8.360 nan 0.000 0.466 132 C N 0.059 119.384 119.300 0.042 0.000 2.754 132 C HA 0.546 5.007 4.460 0.001 0.000 0.276 132 C C 1.513 176.502 174.990 -0.001 0.000 1.264 132 C CA -0.507 58.523 59.018 0.019 0.000 1.700 132 C CB -1.575 26.174 27.740 0.015 0.000 1.885 132 C HN 0.268 nan 8.230 nan 0.000 0.607 133 S N 2.787 118.498 115.700 0.018 0.000 2.564 133 S HA 0.302 4.773 4.470 0.001 0.000 0.278 133 S C -0.531 173.978 174.600 -0.152 0.000 1.333 133 S CA -0.667 57.514 58.200 -0.032 0.000 1.048 133 S CB 0.878 64.128 63.200 0.084 0.000 0.900 133 S HN 0.483 nan 8.310 nan 0.000 0.505 134 P HA -0.088 nan 4.420 nan 0.000 0.225 134 P C 0.066 177.088 177.300 -0.462 0.000 1.148 134 P CA 1.283 64.135 63.100 -0.413 0.000 0.779 134 P CB -0.145 31.220 31.700 -0.557 0.000 0.780 135 Y N -1.491 118.618 120.300 -0.318 0.000 2.524 135 Y HA 0.129 4.681 4.550 0.003 0.000 0.266 135 Y C 2.319 178.004 175.900 -0.358 0.000 1.180 135 Y CA -0.544 57.205 58.100 -0.586 0.000 1.244 135 Y CB -0.204 37.340 38.460 -1.526 0.000 1.125 135 Y HN -0.243 nan 8.280 nan 0.000 0.524 136 V N 1.340 121.249 119.914 -0.008 0.000 2.370 136 V HA -0.333 3.788 4.120 0.001 0.000 0.252 136 V C 1.266 177.441 176.094 0.136 0.000 1.068 136 V CA 2.335 64.703 62.300 0.114 0.000 1.061 136 V CB -0.124 31.744 31.823 0.075 0.000 0.656 136 V HN 0.536 nan 8.190 nan 0.000 0.455 137 N N -0.323 118.427 118.700 0.084 0.000 2.268 137 N HA 0.154 4.895 4.740 0.001 0.000 0.204 137 N C 0.005 175.574 175.510 0.098 0.000 1.124 137 N CA 0.134 53.239 53.050 0.092 0.000 0.838 137 N CB 0.732 39.252 38.487 0.055 0.000 0.994 137 N HN 0.376 nan 8.380 nan 0.000 0.489 138 V N 1.280 121.270 119.914 0.126 0.000 2.607 138 V HA 0.144 4.264 4.120 0.001 0.000 0.289 138 V C 0.685 176.913 176.094 0.222 0.000 1.053 138 V CA -0.565 61.820 62.300 0.141 0.000 0.996 138 V CB 1.412 33.274 31.823 0.066 0.000 0.995 138 V HN -0.038 nan 8.190 nan 0.000 0.476 139 K N 2.518 123.009 120.400 0.152 0.000 2.218 139 K HA 0.687 5.008 4.320 0.001 0.000 0.276 139 K C -0.312 176.357 176.600 0.115 0.000 1.022 139 K CA -0.080 56.273 56.287 0.110 0.000 0.946 139 K CB 1.280 33.834 32.500 0.091 0.000 1.000 139 K HN 0.868 nan 8.250 nan 0.000 0.468 140 A N 3.351 126.157 122.820 -0.023 0.000 2.359 140 A HA 0.495 4.816 4.320 0.001 0.000 0.303 140 A C -1.671 175.769 177.584 -0.241 0.000 1.066 140 A CA -0.629 51.376 52.037 -0.054 0.000 0.730 140 A CB 0.464 19.384 19.000 -0.133 0.000 1.211 140 A HN 0.634 nan 8.150 nan 0.000 0.439 141 Y N 0.393 120.696 120.300 0.004 0.000 2.534 141 Y HA 0.409 4.960 4.550 0.002 0.000 0.329 141 Y C 1.663 177.548 175.900 -0.025 0.000 1.154 141 Y CA 0.151 58.251 58.100 0.000 0.000 1.192 141 Y CB 1.159 39.631 38.460 0.020 0.000 1.275 141 Y HN 0.969 nan 8.280 nan 0.000 0.491 142 E N 1.170 121.460 120.200 0.150 0.000 2.340 142 E HA -0.383 3.968 4.350 0.001 0.000 0.246 142 E C 1.178 177.795 176.600 0.028 0.000 1.077 142 E CA 2.738 59.175 56.400 0.061 0.000 1.060 142 E CB -0.349 29.393 29.700 0.071 0.000 0.935 142 E HN 0.732 nan 8.360 nan 0.000 0.495 143 N N -0.748 117.980 118.700 0.047 0.000 2.459 143 N HA -0.060 4.681 4.740 0.001 0.000 0.181 143 N C 1.704 177.224 175.510 0.018 0.000 1.046 143 N CA 1.052 54.114 53.050 0.020 0.000 0.904 143 N CB -0.024 38.473 38.487 0.016 0.000 0.964 143 N HN 0.149 nan 8.380 nan 0.000 0.444 144 V N 0.974 120.910 119.914 0.037 0.000 2.427 144 V HA -0.115 4.006 4.120 0.001 0.000 0.248 144 V C 2.375 178.456 176.094 -0.021 0.000 1.051 144 V CA 1.682 64.001 62.300 0.031 0.000 1.048 144 V CB -0.870 31.000 31.823 0.079 0.000 0.666 144 V HN 0.255 nan 8.190 nan 0.000 0.456 145 A N -0.844 121.927 122.820 -0.081 0.000 1.929 145 A HA -0.210 4.110 4.320 0.001 0.000 0.216 145 A C 2.200 179.734 177.584 -0.084 0.000 1.176 145 A CA 1.407 53.353 52.037 -0.152 0.000 0.628 145 A CB -0.408 18.477 19.000 -0.191 0.000 0.816 145 A HN 0.580 nan 8.150 nan 0.000 0.444 146 Q N -0.653 119.117 119.800 -0.049 0.000 2.170 146 Q HA -0.133 4.208 4.340 0.001 0.000 0.203 146 Q C 2.383 178.373 176.000 -0.016 0.000 0.976 146 Q CA 1.318 57.102 55.803 -0.031 0.000 0.858 146 Q CB -0.314 28.411 28.738 -0.021 0.000 0.907 146 Q HN 0.702 nan 8.270 nan 0.000 0.433 147 A N 0.924 123.739 122.820 -0.009 0.000 1.897 147 A HA 0.008 4.329 4.320 0.001 0.000 0.215 147 A C 2.239 179.831 177.584 0.012 0.000 1.181 147 A CA 1.328 53.367 52.037 0.003 0.000 0.620 147 A CB -0.527 18.475 19.000 0.003 0.000 0.821 147 A HN 0.361 nan 8.150 nan 0.000 0.443 148 A N -0.878 121.950 122.820 0.014 0.000 2.119 148 A HA 0.255 4.576 4.320 0.001 0.000 0.217 148 A C 2.004 179.623 177.584 0.057 0.000 1.153 148 A CA 1.525 53.599 52.037 0.061 0.000 0.692 148 A CB -0.691 18.404 19.000 0.159 0.000 0.799 148 A HN 0.736 nan 8.150 nan 0.000 0.458 149 G N -2.572 106.234 108.800 0.010 0.000 3.126 149 G HA2 0.394 4.355 3.960 0.001 0.000 0.224 149 G HA3 0.394 4.355 3.960 0.001 0.000 0.224 149 G C 1.030 175.934 174.900 0.008 0.000 1.142 149 G CA 0.486 45.585 45.100 -0.002 0.000 0.759 149 G HN 1.522 nan 8.290 nan 0.000 0.550 150 G N -0.716 108.095 108.800 0.019 0.000 2.194 150 G HA2 -0.055 3.906 3.960 0.001 0.000 0.236 150 G HA3 -0.055 3.906 3.960 0.001 0.000 0.236 150 G C 1.350 176.264 174.900 0.023 0.000 0.987 150 G CA 0.989 46.106 45.100 0.028 0.000 0.635 150 G HN 1.055 nan 8.290 nan 0.000 0.520 151 A N 0.729 123.554 122.820 0.008 0.000 1.854 151 A HA 0.500 4.821 4.320 0.001 0.000 0.214 151 A C 2.850 180.436 177.584 0.003 0.000 1.192 151 A CA 2.839 54.876 52.037 0.001 0.000 0.611 151 A CB -1.024 17.968 19.000 -0.014 0.000 0.832 151 A HN 1.746 nan 8.150 nan 0.000 0.442 152 A N -0.268 122.554 122.820 0.003 0.000 1.908 152 A HA -0.160 4.160 4.320 0.001 0.000 0.218 152 A C 2.522 180.117 177.584 0.018 0.000 1.181 152 A CA 2.457 54.497 52.037 0.004 0.000 0.627 152 A CB -1.051 17.952 19.000 0.005 0.000 0.818 152 A HN 0.830 nan 8.150 nan 0.000 0.445 153 S N -0.281 115.437 115.700 0.031 0.000 2.400 153 S HA -0.156 4.315 4.470 0.001 0.000 0.232 153 S C 1.836 176.475 174.600 0.065 0.000 1.025 153 S CA 2.327 60.556 58.200 0.049 0.000 0.993 153 S CB -0.691 62.542 63.200 0.054 0.000 0.808 153 S HN 0.815 nan 8.310 nan 0.000 0.478 154 T N -2.086 112.503 114.554 0.059 0.000 3.069 154 T HA 0.283 4.633 4.350 0.001 0.000 0.252 154 T C 0.464 175.192 174.700 0.046 0.000 1.053 154 T CA -0.084 62.064 62.100 0.081 0.000 0.964 154 T CB 0.082 69.007 68.868 0.095 0.000 1.005 154 T HN 0.225 nan 8.240 nan 0.000 0.532 155 T N 1.614 116.171 114.554 0.005 0.000 2.823 155 T HA 0.681 5.032 4.350 0.001 0.000 0.279 155 T C 0.479 175.138 174.700 -0.069 0.000 0.998 155 T CA 0.203 62.274 62.100 -0.049 0.000 0.994 155 T CB 1.297 70.133 68.868 -0.053 0.000 0.960 155 T HN 0.750 nan 8.240 nan 0.000 0.448 156 G N 2.064 110.770 108.800 -0.157 0.000 2.342 156 G HA2 0.045 4.006 3.960 0.001 0.000 0.220 156 G HA3 0.045 4.006 3.960 0.001 0.000 0.220 156 G C -1.435 173.255 174.900 -0.350 0.000 1.243 156 G CA -0.990 43.994 45.100 -0.193 0.000 1.083 156 G HN 0.565 nan 8.290 nan 0.000 0.500 157 F N 0.396 120.231 119.950 -0.191 0.000 2.483 157 F HA 0.537 5.064 4.527 0.002 0.000 0.329 157 F C 1.561 177.195 175.800 -0.276 0.000 1.064 157 F CA 0.197 57.949 58.000 -0.413 0.000 0.986 157 F CB 1.291 39.865 39.000 -0.710 0.000 1.218 157 F HN 0.748 nan 8.300 nan 0.000 0.484 158 W N -0.093 121.378 121.300 0.285 0.000 2.374 158 W HA -0.102 4.559 4.660 0.001 0.000 0.288 158 W C 1.064 177.660 176.519 0.128 0.000 1.218 158 W CA 1.144 58.591 57.345 0.170 0.000 1.245 158 W CB -0.781 28.767 29.460 0.147 0.000 1.126 158 W HN 0.404 nan 8.180 nan 0.000 0.545 159 D N -0.279 120.037 120.400 -0.139 0.000 2.388 159 D HA 0.280 4.921 4.640 0.001 0.000 0.221 159 D C 0.756 177.015 176.300 -0.068 0.000 1.133 159 D CA 0.110 54.089 54.000 -0.035 0.000 0.831 159 D CB -0.294 40.484 40.800 -0.035 0.000 0.962 159 D HN 0.160 nan 8.370 nan 0.000 0.502 160 G N 0.484 109.253 108.800 -0.051 0.000 2.788 160 G HA2 0.604 4.565 3.960 0.001 0.000 0.293 160 G HA3 0.604 4.565 3.960 0.001 0.000 0.293 160 G C -2.822 172.085 174.900 0.011 0.000 1.305 160 G CA -1.524 43.561 45.100 -0.024 0.000 1.005 160 G HN -0.076 nan 8.290 nan 0.000 0.496 161 P HA 0.305 nan 4.420 nan 0.000 0.274 161 P C -2.715 174.597 177.300 0.019 0.000 1.246 161 P CA -1.195 61.915 63.100 0.016 0.000 0.795 161 P CB 0.357 32.062 31.700 0.008 0.000 1.006 162 P HA 0.071 nan 4.420 nan 0.000 0.266 162 P C -0.557 176.745 177.300 0.004 0.000 1.193 162 P CA 0.526 63.637 63.100 0.017 0.000 0.770 162 P CB 0.187 31.899 31.700 0.019 0.000 0.836 163 L N 3.357 124.576 121.223 -0.007 0.000 2.385 163 L HA 0.342 4.683 4.340 0.001 0.000 0.273 163 L C -0.178 176.677 176.870 -0.024 0.000 0.990 163 L CA -0.909 53.920 54.840 -0.019 0.000 0.821 163 L CB 1.961 44.000 42.059 -0.033 0.000 1.279 163 L HN 0.171 nan 8.230 nan 0.000 0.412 164 V N 1.486 121.386 119.914 -0.022 0.000 2.924 164 V HA 0.563 4.684 4.120 0.001 0.000 0.305 164 V C 0.413 176.486 176.094 -0.035 0.000 1.073 164 V CA -0.381 61.905 62.300 -0.024 0.000 1.098 164 V CB 1.390 33.202 31.823 -0.019 0.000 1.000 164 V HN 0.918 nan 8.190 nan 0.000 0.484 165 S N 2.918 118.597 115.700 -0.035 0.000 2.541 165 S HA 0.678 5.149 4.470 0.001 0.000 0.283 165 S C 1.168 175.747 174.600 -0.036 0.000 1.196 165 S CA -0.146 58.029 58.200 -0.043 0.000 1.062 165 S CB 1.424 64.597 63.200 -0.044 0.000 1.009 165 S HN 1.606 nan 8.310 nan 0.000 0.502 166 A N 4.029 126.825 122.820 -0.040 0.000 1.972 166 A HA 0.344 4.665 4.320 0.001 0.000 0.219 166 A C 1.347 178.914 177.584 -0.029 0.000 1.169 166 A CA 1.127 53.143 52.037 -0.035 0.000 0.635 166 A CB -1.245 17.733 19.000 -0.037 0.000 0.810 166 A HN 1.322 nan 8.150 nan 0.000 0.446 167 A N -0.174 122.629 122.820 -0.029 0.000 2.511 167 A HA 0.482 4.803 4.320 0.001 0.000 0.242 167 A C 0.785 178.361 177.584 -0.014 0.000 1.069 167 A CA 0.254 52.279 52.037 -0.020 0.000 0.763 167 A CB -0.146 18.840 19.000 -0.023 0.000 1.001 167 A HN 1.358 nan 8.150 nan 0.000 0.498 168 A N 3.185 126.002 122.820 -0.005 0.000 3.026 168 A HA 0.397 4.718 4.320 0.001 0.000 0.272 168 A C 1.031 178.614 177.584 -0.001 0.000 1.782 168 A CA -0.280 51.758 52.037 0.001 0.000 1.451 168 A CB -0.897 18.111 19.000 0.013 0.000 1.081 168 A HN 0.852 nan 8.150 nan 0.000 0.611 169 L N 0.614 121.831 121.223 -0.011 0.000 2.141 169 L HA -0.099 4.242 4.340 0.001 0.000 0.209 169 L C 2.510 179.359 176.870 -0.035 0.000 1.094 169 L CA 1.432 56.261 54.840 -0.018 0.000 0.763 169 L CB -0.254 41.789 42.059 -0.026 0.000 0.908 169 L HN 0.647 nan 8.230 nan 0.000 0.437 170 G N -1.124 107.653 108.800 -0.039 0.000 2.510 170 G HA2 -0.088 3.873 3.960 0.001 0.000 0.212 170 G HA3 -0.088 3.873 3.960 0.001 0.000 0.212 170 G C 0.882 175.747 174.900 -0.059 0.000 1.151 170 G CA 0.190 45.251 45.100 -0.065 0.000 0.817 170 G HN 0.215 nan 8.290 nan 0.000 0.534 171 D N 0.490 120.875 120.400 -0.025 0.000 2.435 171 D HA 0.095 4.736 4.640 0.001 0.000 0.257 171 D C 2.709 178.998 176.300 -0.018 0.000 1.290 171 D CA 0.795 54.784 54.000 -0.018 0.000 0.994 171 D CB -0.492 40.323 40.800 0.025 0.000 1.014 171 D HN 0.054 nan 8.370 nan 0.000 0.378 172 S N 0.569 116.268 115.700 -0.001 0.000 2.399 172 S HA -0.153 4.318 4.470 0.001 0.000 0.231 172 S C 1.638 176.243 174.600 0.009 0.000 1.022 172 S CA 1.015 59.212 58.200 -0.006 0.000 0.983 172 S CB -0.328 62.876 63.200 0.006 0.000 0.803 172 S HN 0.225 nan 8.310 nan 0.000 0.480 173 N N 1.411 120.129 118.700 0.030 0.000 2.084 173 N HA -0.112 4.629 4.740 0.001 0.000 0.190 173 N C 1.551 177.162 175.510 0.168 0.000 1.030 173 N CA 2.178 55.283 53.050 0.091 0.000 0.849 173 N CB -0.652 37.880 38.487 0.076 0.000 1.012 173 N HN 0.278 nan 8.380 nan 0.000 0.423 174 T N -1.039 113.544 114.554 0.049 0.000 2.708 174 T HA -0.053 4.298 4.350 0.001 0.000 0.266 174 T C 1.835 176.548 174.700 0.022 0.000 1.037 174 T CA 1.397 63.502 62.100 0.008 0.000 1.146 174 T CB -1.133 67.689 68.868 -0.076 0.000 0.865 174 T HN 0.464 nan 8.240 nan 0.000 0.435 175 G N 1.954 110.742 108.800 -0.020 0.000 2.469 175 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 175 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 175 G C 1.518 176.395 174.900 -0.039 0.000 1.150 175 G CA 0.977 46.046 45.100 -0.052 0.000 0.763 175 G HN 0.301 nan 8.290 nan 0.000 0.561 176 M N 0.115 119.705 119.600 -0.017 0.000 2.132 176 M HA 0.025 4.506 4.480 0.001 0.000 0.263 176 M C 2.188 178.428 176.300 -0.100 0.000 1.065 176 M CA 0.918 56.184 55.300 -0.057 0.000 1.122 176 M CB -1.468 31.088 32.600 -0.073 0.000 1.365 176 M HN 0.311 nan 8.290 nan 0.000 0.411 177 H N -0.355 118.692 119.070 -0.039 0.000 2.326 177 H HA -0.097 4.460 4.556 0.002 0.000 0.301 177 H C 2.202 177.500 175.328 -0.050 0.000 1.081 177 H CA 1.555 57.579 56.048 -0.040 0.000 1.334 177 H CB -0.396 29.337 29.762 -0.049 0.000 1.385 177 H HN 0.206 nan 8.280 nan 0.000 0.504 178 L N 1.052 122.299 121.223 0.040 0.000 2.042 178 L HA -0.164 4.177 4.340 0.001 0.000 0.210 178 L C 2.475 179.324 176.870 -0.036 0.000 1.076 178 L CA 1.053 55.875 54.840 -0.030 0.000 0.749 178 L CB -0.730 41.283 42.059 -0.077 0.000 0.893 178 L HN 0.109 nan 8.230 nan 0.000 0.432 179 L N -0.436 120.765 121.223 -0.036 0.000 2.013 179 L HA -0.253 4.088 4.340 0.001 0.000 0.212 179 L C 2.357 179.233 176.870 0.011 0.000 1.073 179 L CA 1.996 56.823 54.840 -0.022 0.000 0.753 179 L CB -0.583 41.458 42.059 -0.029 0.000 0.890 179 L HN 0.312 nan 8.230 nan 0.000 0.432 180 I N -0.498 120.070 120.570 -0.003 0.000 2.163 180 I HA -0.282 3.889 4.170 0.001 0.000 0.243 180 I C 2.483 178.604 176.117 0.006 0.000 1.085 180 I CA 1.605 62.907 61.300 0.002 0.000 1.347 180 I CB -1.073 36.904 38.000 -0.038 0.000 1.044 180 I HN 0.443 nan 8.210 nan 0.000 0.408 181 G N 0.640 109.438 108.800 -0.004 0.000 2.418 181 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 181 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 181 G C 1.687 176.582 174.900 -0.009 0.000 1.158 181 G CA 0.545 45.637 45.100 -0.012 0.000 0.771 181 G HN 0.287 nan 8.290 nan 0.000 0.545 182 L N -0.139 121.078 121.223 -0.011 0.000 2.093 182 L HA 0.015 4.356 4.340 0.001 0.000 0.208 182 L C 2.864 179.751 176.870 0.028 0.000 1.085 182 L CA 0.522 55.361 54.840 -0.001 0.000 0.755 182 L CB -0.379 41.675 42.059 -0.008 0.000 0.904 182 L HN 0.196 nan 8.230 nan 0.000 0.435 183 L N -0.459 120.790 121.223 0.044 0.000 2.109 183 L HA -0.118 4.223 4.340 0.001 0.000 0.207 183 L C 2.872 179.769 176.870 0.044 0.000 1.086 183 L CA 0.944 55.820 54.840 0.060 0.000 0.760 183 L CB -0.744 41.370 42.059 0.091 0.000 0.910 183 L HN 0.199 nan 8.230 nan 0.000 0.437 184 A N 0.240 123.079 122.820 0.032 0.000 1.933 184 A HA -0.116 4.205 4.320 0.001 0.000 0.218 184 A C 2.523 180.137 177.584 0.050 0.000 1.175 184 A CA 1.629 53.678 52.037 0.021 0.000 0.628 184 A CB -0.573 18.425 19.000 -0.003 0.000 0.814 184 A HN 0.383 nan 8.150 nan 0.000 0.444 185 A N -0.464 122.391 122.820 0.059 0.000 1.968 185 A HA 0.073 4.394 4.320 0.001 0.000 0.217 185 A C 2.115 179.760 177.584 0.101 0.000 1.169 185 A CA 1.214 53.310 52.037 0.098 0.000 0.638 185 A CB -0.475 18.559 19.000 0.057 0.000 0.812 185 A HN 0.459 nan 8.150 nan 0.000 0.446 186 L N -0.754 120.511 121.223 0.069 0.000 2.056 186 L HA -0.165 4.175 4.340 0.001 0.000 0.207 186 L C 2.505 179.413 176.870 0.064 0.000 1.078 186 L CA 1.016 55.890 54.840 0.057 0.000 0.749 186 L CB -0.427 41.657 42.059 0.043 0.000 0.901 186 L HN 0.382 nan 8.230 nan 0.000 0.433 187 L N -1.496 119.768 121.223 0.069 0.000 2.056 187 L HA -0.229 4.112 4.340 0.001 0.000 0.207 187 L C 2.696 179.641 176.870 0.125 0.000 1.078 187 L CA 0.886 55.767 54.840 0.069 0.000 0.749 187 L CB -0.729 41.355 42.059 0.042 0.000 0.901 187 L HN 0.258 nan 8.230 nan 0.000 0.433 188 H N 0.558 119.637 119.070 0.016 0.000 2.352 188 H HA -0.189 4.368 4.556 0.001 0.000 0.299 188 H C 2.337 177.680 175.328 0.024 0.000 1.097 188 H CA 1.719 57.778 56.048 0.019 0.000 1.311 188 H CB -0.004 29.772 29.762 0.022 0.000 1.377 188 H HN 0.113 nan 8.280 nan 0.000 0.504 189 R N 0.407 120.957 120.500 0.083 0.000 2.152 189 R HA -0.095 4.246 4.340 0.001 0.000 0.232 189 R C 1.786 178.094 176.300 0.014 0.000 1.117 189 R CA 1.159 57.263 56.100 0.006 0.000 0.981 189 R CB 0.150 30.466 30.300 0.027 0.000 0.870 189 R HN 0.244 nan 8.270 nan 0.000 0.451 190 E N 0.710 120.934 120.200 0.039 0.000 2.267 190 E HA -0.192 4.159 4.350 0.001 0.000 0.197 190 E C 1.356 177.973 176.600 0.029 0.000 0.998 190 E CA 1.341 57.759 56.400 0.030 0.000 0.830 190 E CB 0.136 29.856 29.700 0.033 0.000 0.751 190 E HN 0.479 nan 8.360 nan 0.000 0.491 191 K N -0.694 119.732 120.400 0.043 0.000 2.287 191 K HA 0.036 4.357 4.320 0.001 0.000 0.199 191 K C 2.081 178.679 176.600 -0.002 0.000 1.061 191 K CA 1.136 57.447 56.287 0.039 0.000 0.976 191 K CB 0.222 32.781 32.500 0.098 0.000 0.898 191 K HN 0.081 nan 8.250 nan 0.000 0.492 192 T N -2.455 112.064 114.554 -0.060 0.000 3.057 192 T HA 0.163 4.513 4.350 0.001 0.000 0.254 192 T C 1.596 176.262 174.700 -0.057 0.000 1.094 192 T CA 0.491 62.535 62.100 -0.095 0.000 1.088 192 T CB 0.323 69.053 68.868 -0.230 0.000 0.934 192 T HN 0.308 nan 8.240 nan 0.000 0.497 193 G N 1.127 109.904 108.800 -0.039 0.000 2.175 193 G HA2 -0.262 3.699 3.960 0.001 0.000 0.265 193 G HA3 -0.262 3.699 3.960 0.001 0.000 0.265 193 G C 0.238 175.128 174.900 -0.018 0.000 0.979 193 G CA 0.243 45.330 45.100 -0.021 0.000 0.663 193 G HN 0.790 nan 8.290 nan 0.000 0.533 194 R N -0.908 119.573 120.500 -0.032 0.000 2.740 194 R HA 0.746 5.087 4.340 0.001 0.000 0.282 194 R C 0.869 177.184 176.300 0.026 0.000 0.969 194 R CA -0.126 55.972 56.100 -0.003 0.000 0.918 194 R CB 1.472 31.767 30.300 -0.007 0.000 1.175 194 R HN 1.075 nan 8.270 nan 0.000 0.464 195 G N 0.205 109.062 108.800 0.095 0.000 2.563 195 G HA2 0.509 4.470 3.960 0.001 0.000 0.283 195 G HA3 0.509 4.470 3.960 0.001 0.000 0.283 195 G C -0.480 174.555 174.900 0.226 0.000 1.309 195 G CA -0.222 44.970 45.100 0.153 0.000 1.022 195 G HN 0.699 nan 8.290 nan 0.000 0.501 196 Q N -2.083 117.849 119.800 0.219 0.000 2.782 196 Q HA 0.499 4.840 4.340 0.001 0.000 0.308 196 Q C -1.057 174.795 176.000 -0.247 0.000 0.883 196 Q CA -1.091 54.813 55.803 0.168 0.000 0.755 196 Q CB 1.492 30.298 28.738 0.114 0.000 1.454 196 Q HN 0.563 nan 8.270 nan 0.000 0.452 197 R N 0.582 120.743 120.500 -0.566 0.000 2.460 197 R HA 0.678 5.019 4.340 0.001 0.000 0.303 197 R C -1.570 174.483 176.300 -0.413 0.000 0.968 197 R CA -0.518 55.087 56.100 -0.824 0.000 0.889 197 R CB 1.758 31.231 30.300 -1.378 0.000 1.123 197 R HN 0.486 nan 8.270 nan 0.000 0.455 198 V N 3.818 123.507 119.914 -0.376 0.000 2.443 198 V HA 0.325 4.446 4.120 0.001 0.000 0.293 198 V C -0.192 175.726 176.094 -0.294 0.000 1.021 198 V CA -0.746 61.405 62.300 -0.248 0.000 0.848 198 V CB 1.641 33.361 31.823 -0.170 0.000 0.998 198 V HN 0.989 nan 8.190 nan 0.000 0.424 199 T N 2.461 116.883 114.554 -0.220 0.000 2.888 199 T HA 0.872 5.222 4.350 0.001 0.000 0.284 199 T C -0.664 173.955 174.700 -0.134 0.000 1.017 199 T CA -0.735 61.244 62.100 -0.202 0.000 1.022 199 T CB 2.024 70.796 68.868 -0.160 0.000 1.013 199 T HN 0.489 nan 8.240 nan 0.000 0.465 200 M N 3.246 122.768 119.600 -0.131 0.000 2.271 200 M HA 0.495 4.975 4.480 0.001 0.000 0.285 200 M C -0.524 175.709 176.300 -0.113 0.000 1.059 200 M CA -0.385 54.854 55.300 -0.102 0.000 0.940 200 M CB 2.163 34.715 32.600 -0.080 0.000 1.636 200 M HN 0.926 nan 8.290 nan 0.000 0.460 201 S N 4.272 119.905 115.700 -0.112 0.000 2.585 201 S HA 0.494 4.965 4.470 0.001 0.000 0.277 201 S C 0.840 175.322 174.600 -0.196 0.000 1.241 201 S CA -0.755 57.361 58.200 -0.141 0.000 1.041 201 S CB 1.059 64.197 63.200 -0.103 0.000 0.987 201 S HN 0.916 nan 8.310 nan 0.000 0.512 202 M N 1.283 120.732 119.600 -0.252 0.000 2.229 202 M HA -0.120 4.361 4.480 0.001 0.000 0.264 202 M C 2.521 178.659 176.300 -0.270 0.000 1.063 202 M CA 1.438 56.586 55.300 -0.255 0.000 1.114 202 M CB -0.431 32.002 32.600 -0.278 0.000 1.387 202 M HN 0.932 nan 8.290 nan 0.000 0.420 203 Q N 0.748 120.344 119.800 -0.340 0.000 2.084 203 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 203 Q C 1.194 177.109 176.000 -0.140 0.000 0.978 203 Q CA 1.628 57.291 55.803 -0.233 0.000 0.844 203 Q CB 0.060 28.685 28.738 -0.188 0.000 0.898 203 Q HN 0.430 nan 8.270 nan 0.000 0.426 204 D N 0.116 120.431 120.400 -0.141 0.000 2.178 204 D HA -0.081 4.560 4.640 0.001 0.000 0.202 204 D C 1.706 177.860 176.300 -0.243 0.000 0.974 204 D CA 1.131 55.048 54.000 -0.137 0.000 0.841 204 D CB -0.132 40.599 40.800 -0.115 0.000 0.953 204 D HN 0.400 nan 8.370 nan 0.000 0.478 205 A N 0.660 123.285 122.820 -0.325 0.000 1.877 205 A HA -0.149 4.172 4.320 0.001 0.000 0.216 205 A C 2.533 179.933 177.584 -0.305 0.000 1.186 205 A CA 1.283 53.000 52.037 -0.534 0.000 0.620 205 A CB -0.784 17.990 19.000 -0.378 0.000 0.822 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 V N -0.256 119.548 119.914 -0.183 0.000 2.295 206 V HA -0.243 3.878 4.120 0.001 0.000 0.246 206 V C 2.503 178.549 176.094 -0.080 0.000 1.049 206 V CA 1.991 64.228 62.300 -0.104 0.000 1.024 206 V CB -0.851 30.920 31.823 -0.086 0.000 0.648 206 V HN 0.587 nan 8.190 nan 0.000 0.447 207 L N 0.963 122.136 121.223 -0.084 0.000 2.046 207 L HA -0.179 4.162 4.340 0.001 0.000 0.208 207 L C 2.160 179.004 176.870 -0.044 0.000 1.077 207 L CA 2.263 57.075 54.840 -0.048 0.000 0.747 207 L CB -1.063 40.976 42.059 -0.034 0.000 0.896 207 L HN 0.396 nan 8.230 nan 0.000 0.432 208 N N -0.523 118.128 118.700 -0.081 0.000 2.104 208 N HA -0.202 4.539 4.740 0.001 0.000 0.190 208 N C 1.743 177.262 175.510 0.014 0.000 1.024 208 N CA 1.677 54.708 53.050 -0.030 0.000 0.853 208 N CB -0.285 38.180 38.487 -0.036 0.000 1.008 208 N HN 0.459 nan 8.380 nan 0.000 0.424 209 L N -0.899 120.328 121.223 0.007 0.000 2.376 209 L HA -0.024 4.317 4.340 0.001 0.000 0.219 209 L C 1.059 177.934 176.870 0.009 0.000 1.133 209 L CA 0.365 55.220 54.840 0.024 0.000 0.816 209 L CB -0.111 41.962 42.059 0.023 0.000 0.933 209 L HN 0.293 nan 8.230 nan 0.000 0.449 210 C N -0.731 118.571 119.300 0.002 0.000 2.614 210 C HA 0.078 4.539 4.460 0.001 0.000 0.299 210 C C 2.499 177.499 174.990 0.017 0.000 1.293 210 C CA -0.448 58.576 59.018 0.010 0.000 1.713 210 C CB -1.071 26.674 27.740 0.009 0.000 1.890 210 C HN 0.425 nan 8.230 nan 0.000 0.602 211 R N 1.647 122.156 120.500 0.014 0.000 2.113 211 R HA -0.183 4.158 4.340 0.001 0.000 0.244 211 R C 2.083 178.396 176.300 0.021 0.000 1.142 211 R CA 2.534 58.644 56.100 0.016 0.000 0.953 211 R CB -0.228 30.081 30.300 0.016 0.000 0.860 211 R HN 0.523 nan 8.270 nan 0.000 0.438 212 V N -1.142 118.788 119.914 0.027 0.000 2.759 212 V HA -0.078 4.043 4.120 0.001 0.000 0.256 212 V C 1.630 177.759 176.094 0.058 0.000 1.080 212 V CA 1.382 63.705 62.300 0.037 0.000 1.101 212 V CB -0.362 31.484 31.823 0.037 0.000 0.698 212 V HN 0.153 nan 8.190 nan 0.000 0.477 213 K N 0.421 120.857 120.400 0.060 0.000 2.296 213 K HA 0.139 4.460 4.320 0.001 0.000 0.200 213 K C 1.911 178.538 176.600 0.045 0.000 1.048 213 K CA 1.062 57.394 56.287 0.076 0.000 0.966 213 K CB -0.405 32.143 32.500 0.079 0.000 0.754 213 K HN 0.528 nan 8.250 nan 0.000 0.466 214 L N 1.389 122.629 121.223 0.029 0.000 2.209 214 L HA 0.055 4.395 4.340 0.001 0.000 0.207 214 L C 2.449 179.321 176.870 0.004 0.000 1.094 214 L CA 1.242 56.091 54.840 0.014 0.000 0.790 214 L CB -0.346 41.720 42.059 0.012 0.000 0.932 214 L HN 0.019 nan 8.230 nan 0.000 0.447 215 R N -0.295 120.210 120.500 0.009 0.000 2.096 215 R HA -0.208 4.133 4.340 0.001 0.000 0.240 215 R C 1.599 177.888 176.300 -0.017 0.000 1.139 215 R CA 2.222 58.321 56.100 -0.002 0.000 0.952 215 R CB -0.384 29.921 30.300 0.009 0.000 0.854 215 R HN 0.379 nan 8.270 nan 0.000 0.436 216 D N -0.056 120.344 120.400 0.000 0.000 2.183 216 D HA -0.136 4.505 4.640 0.001 0.000 0.203 216 D C 1.879 178.124 176.300 -0.091 0.000 0.969 216 D CA 0.837 54.813 54.000 -0.039 0.000 0.842 216 D CB -0.216 40.602 40.800 0.029 0.000 0.957 216 D HN 0.226 nan 8.370 nan 0.000 0.484 217 Q N 0.922 120.693 119.800 -0.048 0.000 2.096 217 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 217 Q C 1.916 177.876 176.000 -0.066 0.000 0.982 217 Q CA 1.582 57.356 55.803 -0.049 0.000 0.850 217 Q CB -0.141 28.588 28.738 -0.014 0.000 0.901 217 Q HN 0.347 nan 8.270 nan 0.000 0.422 218 Q N -0.729 119.036 119.800 -0.058 0.000 2.119 218 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 218 Q C 2.162 178.103 176.000 -0.098 0.000 0.972 218 Q CA 1.261 57.026 55.803 -0.064 0.000 0.847 218 Q CB -0.055 28.654 28.738 -0.048 0.000 0.903 218 Q HN 0.324 nan 8.270 nan 0.000 0.433 219 R N 0.270 120.696 120.500 -0.123 0.000 2.081 219 R HA -0.154 4.187 4.340 0.001 0.000 0.235 219 R C 2.246 178.401 176.300 -0.242 0.000 1.131 219 R CA 1.179 57.170 56.100 -0.182 0.000 0.960 219 R CB -0.381 29.803 30.300 -0.194 0.000 0.856 219 R HN 0.169 nan 8.270 nan 0.000 0.436 220 L N 1.014 122.097 121.223 -0.232 0.000 2.156 220 L HA -0.066 4.275 4.340 0.001 0.000 0.208 220 L C 1.253 178.020 176.870 -0.171 0.000 1.095 220 L CA 1.814 56.495 54.840 -0.266 0.000 0.770 220 L CB -0.237 41.685 42.059 -0.228 0.000 0.914 220 L HN 0.018 nan 8.230 nan 0.000 0.439 221 D N -0.036 120.294 120.400 -0.116 0.000 2.144 221 D HA -0.227 4.414 4.640 0.001 0.000 0.199 221 D C 2.029 178.281 176.300 -0.080 0.000 0.984 221 D CA 1.431 55.387 54.000 -0.074 0.000 0.834 221 D CB 0.083 40.851 40.800 -0.052 0.000 0.955 221 D HN 0.425 nan 8.370 nan 0.000 0.465 222 K N 0.013 120.348 120.400 -0.108 0.000 2.137 222 K HA 0.046 4.367 4.320 0.001 0.000 0.202 222 K C 1.951 178.478 176.600 -0.122 0.000 1.052 222 K CA 0.527 56.753 56.287 -0.102 0.000 0.961 222 K CB 0.235 32.671 32.500 -0.106 0.000 0.741 222 K HN 0.077 nan 8.250 nan 0.000 0.452 223 L N -1.686 119.411 121.223 -0.210 0.000 2.537 223 L HA 0.303 4.644 4.340 0.001 0.000 0.224 223 L C 1.214 177.979 176.870 -0.174 0.000 1.065 223 L CA 0.412 55.088 54.840 -0.273 0.000 0.860 223 L CB 0.600 42.273 42.059 -0.644 0.000 1.086 223 L HN 0.495 nan 8.230 nan 0.000 0.482 224 G N 0.465 109.153 108.800 -0.186 0.000 2.157 224 G HA2 -0.315 3.646 3.960 0.001 0.000 0.248 224 G HA3 -0.315 3.646 3.960 0.001 0.000 0.248 224 G C 0.013 174.859 174.900 -0.090 0.000 0.979 224 G CA 0.449 45.518 45.100 -0.051 0.000 0.650 224 G HN 0.494 nan 8.290 nan 0.000 0.529 225 Y N -2.588 117.441 120.300 -0.451 0.000 2.641 225 Y HA 0.733 5.285 4.550 0.002 0.000 0.333 225 Y C -1.111 174.278 175.900 -0.853 0.000 1.174 225 Y CA -2.087 55.436 58.100 -0.962 0.000 1.057 225 Y CB 0.981 39.238 38.460 -0.339 0.000 1.322 225 Y HN 0.187 nan 8.280 nan 0.000 0.457 226 L N 2.745 123.358 121.223 -1.017 0.000 2.377 226 L HA 0.415 4.756 4.340 0.001 0.000 0.270 226 L C 0.909 177.753 176.870 -0.043 0.000 0.991 226 L CA -0.447 54.116 54.840 -0.461 0.000 0.851 226 L CB 1.944 43.702 42.059 -0.503 0.000 1.218 226 L HN 0.974 nan 8.230 nan 0.000 0.420 227 E N 2.546 122.643 120.200 -0.171 0.000 2.153 227 E HA -0.209 4.142 4.350 0.001 0.000 0.194 227 E C 1.433 177.937 176.600 -0.160 0.000 0.988 227 E CA 1.506 57.635 56.400 -0.452 0.000 0.811 227 E CB 0.464 29.928 29.700 -0.394 0.000 0.746 227 E HN 0.737 nan 8.360 nan 0.000 0.466 228 E N -0.310 119.928 120.200 0.064 0.000 2.474 228 E HA -0.067 4.284 4.350 0.001 0.000 0.194 228 E C -0.265 176.478 176.600 0.238 0.000 1.041 228 E CA -0.129 56.340 56.400 0.116 0.000 0.874 228 E CB -0.229 29.524 29.700 0.087 0.000 0.914 228 E HN 0.191 nan 8.360 nan 0.000 0.498 229 Y N 1.650 122.071 120.300 0.201 0.000 2.379 229 Y HA 0.155 4.706 4.550 0.002 0.000 0.337 229 Y C -1.242 174.821 175.900 0.273 0.000 1.238 229 Y CA -1.916 56.355 58.100 0.284 0.000 1.405 229 Y CB 0.444 39.147 38.460 0.405 0.000 1.310 229 Y HN -0.097 nan 8.280 nan 0.000 0.569 230 P HA -0.150 nan 4.420 nan 0.000 0.220 230 P C 0.684 177.992 177.300 0.014 0.000 1.148 230 P CA 1.399 64.628 63.100 0.215 0.000 0.803 230 P CB 0.303 32.045 31.700 0.071 0.000 0.782 231 Q N -2.334 117.429 119.800 -0.062 0.000 2.436 231 Q HA -0.056 4.285 4.340 0.001 0.000 0.209 231 Q C 0.384 176.344 176.000 -0.067 0.000 0.965 231 Q CA 0.534 56.148 55.803 -0.315 0.000 0.910 231 Q CB -0.751 27.501 28.738 -0.810 0.000 0.980 231 Q HN 0.374 nan 8.270 nan 0.000 0.491 232 Y N 1.371 121.770 120.300 0.165 0.000 2.320 232 Y HA 0.297 4.848 4.550 0.001 0.000 0.334 232 Y C -1.920 174.023 175.900 0.072 0.000 1.055 232 Y CA -2.409 55.832 58.100 0.235 0.000 1.143 232 Y CB 1.483 40.159 38.460 0.361 0.000 1.193 232 Y HN -0.031 nan 8.280 nan 0.000 0.477 233 P HA 0.190 nan 4.420 nan 0.000 0.282 233 P C -0.386 176.689 177.300 -0.375 0.000 1.373 233 P CA 0.369 62.942 63.100 -0.878 0.000 1.001 233 P CB 0.697 31.660 31.700 -1.228 0.000 1.489 234 N N -0.122 118.442 118.700 -0.227 0.000 2.299 234 N HA 0.106 4.847 4.740 0.001 0.000 0.187 234 N C 1.165 176.584 175.510 -0.153 0.000 1.099 234 N CA 0.489 53.436 53.050 -0.172 0.000 0.867 234 N CB 0.634 39.039 38.487 -0.137 0.000 0.974 234 N HN 0.180 nan 8.380 nan 0.000 0.477 235 G N -0.915 107.776 108.800 -0.181 0.000 3.135 235 G HA2 0.441 4.402 3.960 0.001 0.000 0.159 235 G HA3 0.441 4.402 3.960 0.001 0.000 0.159 235 G C -0.941 173.834 174.900 -0.207 0.000 1.244 235 G CA -0.076 44.900 45.100 -0.206 0.000 0.965 235 G HN 0.037 nan 8.290 nan 0.000 0.599 236 T N -0.720 113.660 114.554 -0.289 0.000 2.952 236 T HA 0.610 4.961 4.350 0.001 0.000 0.305 236 T C -1.697 172.786 174.700 -0.363 0.000 1.064 236 T CA -0.561 61.420 62.100 -0.198 0.000 1.008 236 T CB 0.763 69.590 68.868 -0.069 0.000 1.078 236 T HN 0.176 nan 8.240 nan 0.000 0.459 237 F N 2.538 122.523 119.950 0.059 0.000 2.404 237 F HA 0.663 5.191 4.527 0.001 0.000 0.339 237 F C 1.256 177.084 175.800 0.047 0.000 1.105 237 F CA -0.175 57.859 58.000 0.057 0.000 1.087 237 F CB 1.619 40.658 39.000 0.066 0.000 1.143 237 F HN 0.748 nan 8.300 nan 0.000 0.491 238 G N 0.883 109.799 108.800 0.194 0.000 2.702 238 G HA2 0.143 4.104 3.960 0.001 0.000 0.254 238 G HA3 0.143 4.104 3.960 0.001 0.000 0.254 238 G C 0.145 175.120 174.900 0.125 0.000 1.380 238 G CA -0.425 44.753 45.100 0.131 0.000 1.042 238 G HN 0.511 nan 8.290 nan 0.000 0.557 239 D N -0.032 120.419 120.400 0.085 0.000 2.224 239 D HA 0.162 4.803 4.640 0.001 0.000 0.205 239 D C 1.280 177.612 176.300 0.054 0.000 0.965 239 D CA 1.003 55.039 54.000 0.060 0.000 0.852 239 D CB 0.151 40.980 40.800 0.047 0.000 0.947 239 D HN 0.410 nan 8.370 nan 0.000 0.494 240 A N 0.133 122.995 122.820 0.070 0.000 2.337 240 A HA 0.497 4.818 4.320 0.001 0.000 0.331 240 A C -0.054 177.576 177.584 0.076 0.000 1.137 240 A CA -0.606 51.468 52.037 0.062 0.000 0.807 240 A CB 1.395 20.433 19.000 0.064 0.000 1.250 240 A HN -0.092 nan 8.150 nan 0.000 0.468 241 V N 3.603 123.547 119.914 0.050 0.000 2.584 241 V HA 0.111 4.232 4.120 0.001 0.000 0.303 241 V C -1.465 174.709 176.094 0.134 0.000 1.035 241 V CA -0.084 62.244 62.300 0.046 0.000 1.172 241 V CB -0.282 31.571 31.823 0.049 0.000 0.896 241 V HN 0.873 nan 8.190 nan 0.000 0.486 242 P HA 0.382 nan 4.420 nan 0.000 0.284 242 P C -0.634 176.877 177.300 0.351 0.000 1.287 242 P CA -1.014 62.241 63.100 0.259 0.000 0.824 242 P CB 1.040 32.892 31.700 0.252 0.000 1.180 243 R N -0.563 120.118 120.500 0.301 0.000 2.491 243 R HA 0.349 4.690 4.340 0.001 0.000 0.283 243 R C 1.337 177.889 176.300 0.420 0.000 1.072 243 R CA 0.224 56.485 56.100 0.268 0.000 1.048 243 R CB 0.055 30.458 30.300 0.171 0.000 0.983 243 R HN 0.663 nan 8.270 nan 0.000 0.450 244 G N 1.363 110.338 108.800 0.292 0.000 3.277 244 G HA2 0.298 4.259 3.960 0.001 0.000 0.243 244 G HA3 0.298 4.259 3.960 0.001 0.000 0.243 244 G C 0.800 175.916 174.900 0.360 0.000 1.107 244 G CA 0.332 45.638 45.100 0.345 0.000 0.771 244 G HN 0.944 nan 8.290 nan 0.000 0.544 245 G N 1.295 110.035 108.800 -0.099 0.000 2.561 245 G HA2 -0.344 3.617 3.960 0.001 0.000 0.289 245 G HA3 -0.344 3.617 3.960 0.001 0.000 0.289 245 G C 0.649 175.129 174.900 -0.700 0.000 1.169 245 G CA 0.305 44.907 45.100 -0.829 0.000 0.980 245 G HN 0.317 nan 8.290 nan 0.000 0.550 246 N N 2.334 120.389 118.700 -1.075 0.000 2.279 246 N HA 0.480 5.221 4.740 0.001 0.000 0.226 246 N C 0.986 176.270 175.510 -0.377 0.000 1.126 246 N CA 0.780 53.265 53.050 -0.942 0.000 0.846 246 N CB 0.349 38.025 38.487 -1.352 0.000 1.050 246 N HN 0.964 nan 8.380 nan 0.000 0.502 247 A N -0.209 122.647 122.820 0.060 0.000 2.536 247 A HA 0.318 4.639 4.320 0.001 0.000 0.234 247 A C 1.666 179.348 177.584 0.163 0.000 1.076 247 A CA 0.544 52.783 52.037 0.337 0.000 0.769 247 A CB -0.020 19.107 19.000 0.211 0.000 1.020 247 A HN 0.295 nan 8.150 nan 0.000 0.508 248 G N -0.056 108.873 108.800 0.216 0.000 2.432 248 G HA2 0.265 4.226 3.960 0.001 0.000 0.219 248 G HA3 0.265 4.226 3.960 0.001 0.000 0.219 248 G C 1.437 176.352 174.900 0.026 0.000 1.135 248 G CA 1.082 46.283 45.100 0.168 0.000 0.767 248 G HN 2.390 nan 8.290 nan 0.000 0.550 249 G N -1.535 107.254 108.800 -0.019 0.000 2.184 249 G HA2 0.071 4.032 3.960 0.001 0.000 0.264 249 G HA3 0.071 4.032 3.960 0.001 0.000 0.264 249 G C 0.729 175.635 174.900 0.010 0.000 0.975 249 G CA 1.046 46.122 45.100 -0.040 0.000 0.642 249 G HN 1.484 nan 8.290 nan 0.000 0.536 250 G N -1.610 107.207 108.800 0.028 0.000 3.187 250 G HA2 0.626 4.587 3.960 0.001 0.000 0.175 250 G HA3 0.626 4.587 3.960 0.001 0.000 0.175 250 G C 0.845 175.773 174.900 0.047 0.000 1.112 250 G CA 0.557 45.680 45.100 0.038 0.000 0.821 250 G HN 1.227 nan 8.290 nan 0.000 0.636 251 G N -0.623 108.202 108.800 0.042 0.000 3.284 251 G HA2 0.394 4.354 3.960 0.001 0.000 0.236 251 G HA3 0.394 4.354 3.960 0.001 0.000 0.236 251 G C 0.035 174.964 174.900 0.049 0.000 1.158 251 G CA 0.197 45.320 45.100 0.038 0.000 0.774 251 G HN 0.201 nan 8.290 nan 0.000 0.545 252 Q N 0.990 120.834 119.800 0.073 0.000 2.397 252 Q HA 0.277 4.618 4.340 0.001 0.000 0.260 252 Q C -2.752 173.344 176.000 0.161 0.000 1.002 252 Q CA -1.836 54.029 55.803 0.104 0.000 0.716 252 Q CB 2.331 31.134 28.738 0.109 0.000 1.258 252 Q HN 0.065 nan 8.270 nan 0.000 0.477 253 P HA 0.244 nan 4.420 nan 0.000 0.266 253 P C 0.016 177.559 177.300 0.406 0.000 1.193 253 P CA 0.277 63.527 63.100 0.250 0.000 0.770 253 P CB 0.740 32.529 31.700 0.147 0.000 0.836 254 G N 0.098 109.196 108.800 0.497 0.000 2.600 254 G HA2 0.575 4.536 3.960 0.001 0.000 0.293 254 G HA3 0.575 4.536 3.960 0.001 0.000 0.293 254 G C -2.462 172.466 174.900 0.047 0.000 1.408 254 G CA -0.497 44.828 45.100 0.375 0.000 0.782 254 G HN 0.526 nan 8.290 nan 0.000 0.482 255 W N -0.384 120.376 121.300 -0.901 0.000 3.153 255 W HA 0.395 5.056 4.660 0.001 0.000 0.316 255 W C -1.541 174.511 176.519 -0.779 0.000 1.255 255 W CA -0.722 56.129 57.345 -0.824 0.000 1.192 255 W CB 1.548 30.244 29.460 -1.275 0.000 1.400 255 W HN 0.331 nan 8.180 nan 0.000 0.568 256 I N 4.995 125.227 120.570 -0.563 0.000 2.322 256 I HA 0.236 4.407 4.170 0.001 0.000 0.292 256 I C -0.014 176.105 176.117 0.004 0.000 1.060 256 I CA -0.249 60.908 61.300 -0.238 0.000 1.309 256 I CB 0.261 38.112 38.000 -0.249 0.000 1.415 256 I HN 0.144 nan 8.210 nan 0.000 0.492 257 L N 6.660 127.943 121.223 0.099 0.000 2.325 257 L HA 0.429 4.770 4.340 0.001 0.000 0.278 257 L C 0.411 177.365 176.870 0.140 0.000 1.023 257 L CA -1.000 53.924 54.840 0.140 0.000 0.811 257 L CB 1.487 43.591 42.059 0.076 0.000 1.249 257 L HN 0.431 nan 8.230 nan 0.000 0.431 258 K N 1.187 121.560 120.400 -0.046 0.000 2.401 258 K HA 0.307 4.628 4.320 0.001 0.000 0.278 258 K C -0.744 175.706 176.600 -0.250 0.000 1.018 258 K CA -0.345 55.694 56.287 -0.414 0.000 0.981 258 K CB 0.776 32.809 32.500 -0.777 0.000 0.933 258 K HN 0.524 nan 8.250 nan 0.000 0.477 259 C N 1.714 120.874 119.300 -0.233 0.000 2.710 259 C HA 0.328 4.789 4.460 0.001 0.000 0.367 259 C C 0.107 175.105 174.990 0.013 0.000 1.315 259 C CA -0.989 57.969 59.018 -0.100 0.000 1.764 259 C CB 1.217 28.909 27.740 -0.079 0.000 2.182 259 C HN 0.776 nan 8.230 nan 0.000 0.491 260 K N 0.273 120.673 120.400 0.001 0.000 2.451 260 K HA 0.380 4.701 4.320 0.001 0.000 0.280 260 K C 0.964 177.569 176.600 0.009 0.000 1.020 260 K CA 1.377 57.681 56.287 0.029 0.000 1.008 260 K CB -0.166 32.326 32.500 -0.012 0.000 0.917 260 K HN 1.104 nan 8.250 nan 0.000 0.478 261 G N 4.522 113.301 108.800 -0.034 0.000 2.201 261 G HA2 -0.177 3.784 3.960 0.001 0.000 0.212 261 G HA3 -0.177 3.784 3.960 0.001 0.000 0.212 261 G C 0.634 175.441 174.900 -0.155 0.000 0.994 261 G CA 0.242 45.282 45.100 -0.099 0.000 0.644 261 G HN 0.877 nan 8.290 nan 0.000 0.508 262 W N 1.304 122.499 121.300 -0.176 0.000 2.364 262 W HA 0.046 4.707 4.660 0.002 0.000 0.281 262 W C 1.129 177.604 176.519 -0.072 0.000 1.219 262 W CA 1.443 58.647 57.345 -0.234 0.000 1.220 262 W CB -0.639 28.531 29.460 -0.484 0.000 1.127 262 W HN 0.392 nan 8.180 nan 0.000 0.556 263 E N 0.651 120.220 120.200 -1.051 0.000 2.204 263 E HA -0.111 4.240 4.350 0.001 0.000 0.194 263 E C 2.028 178.414 176.600 -0.357 0.000 0.989 263 E CA 2.498 58.324 56.400 -0.957 0.000 0.824 263 E CB -0.377 28.757 29.700 -0.942 0.000 0.756 263 E HN 0.149 nan 8.360 nan 0.000 0.477 264 T N -0.765 113.637 114.554 -0.252 0.000 2.978 264 T HA 0.020 4.371 4.350 0.001 0.000 0.248 264 T C -0.120 174.562 174.700 -0.030 0.000 1.018 264 T CA 0.095 62.125 62.100 -0.117 0.000 1.026 264 T CB 0.327 69.121 68.868 -0.122 0.000 1.032 264 T HN -0.004 nan 8.240 nan 0.000 0.485 265 D N 2.339 122.738 120.400 -0.002 0.000 2.414 265 D HA 0.242 4.883 4.640 0.001 0.000 0.232 265 D C -1.863 174.531 176.300 0.158 0.000 1.070 265 D CA -2.526 51.509 54.000 0.059 0.000 0.839 265 D CB 1.989 42.814 40.800 0.041 0.000 1.079 265 D HN 0.011 nan 8.370 nan 0.000 0.521 266 P HA -0.024 nan 4.420 nan 0.000 0.239 266 P C 0.085 177.588 177.300 0.339 0.000 1.184 266 P CA 0.431 63.691 63.100 0.266 0.000 0.760 266 P CB 0.476 32.261 31.700 0.142 0.000 0.884 267 N N -0.500 118.379 118.700 0.298 0.000 2.177 267 N HA 0.128 4.869 4.740 0.001 0.000 0.218 267 N C 0.377 176.068 175.510 0.301 0.000 1.182 267 N CA -0.119 53.103 53.050 0.286 0.000 0.882 267 N CB 0.652 39.226 38.487 0.145 0.000 1.052 267 N HN 0.031 nan 8.380 nan 0.000 0.519 268 A N 0.987 123.952 122.820 0.241 0.000 3.063 268 A HA 0.389 4.710 4.320 0.001 0.000 0.263 268 A C -0.941 176.514 177.584 -0.215 0.000 1.736 268 A CA 0.155 52.200 52.037 0.013 0.000 1.408 268 A CB -0.805 18.181 19.000 -0.023 0.000 1.108 268 A HN 0.170 nan 8.150 nan 0.000 0.621 269 Y N -0.702 119.624 120.300 0.043 0.000 2.609 269 Y HA 0.559 5.110 4.550 0.002 0.000 0.336 269 Y C -0.043 175.867 175.900 0.017 0.000 1.129 269 Y CA -1.102 57.017 58.100 0.030 0.000 1.040 269 Y CB 1.580 40.057 38.460 0.029 0.000 1.310 269 Y HN 0.509 nan 8.280 nan 0.000 0.460 270 I N -1.327 119.365 120.570 0.203 0.000 3.067 270 I HA 0.648 4.819 4.170 0.001 0.000 0.312 270 I C -1.852 174.370 176.117 0.175 0.000 1.073 270 I CA -1.260 60.141 61.300 0.168 0.000 1.016 270 I CB 2.652 40.746 38.000 0.156 0.000 1.227 270 I HN 0.597 nan 8.210 nan 0.000 0.456 271 Y N 2.473 122.834 120.300 0.102 0.000 2.331 271 Y HA 0.536 5.087 4.550 0.002 0.000 0.338 271 Y C -1.538 174.462 175.900 0.166 0.000 0.976 271 Y CA -0.739 57.416 58.100 0.092 0.000 1.137 271 Y CB 1.368 39.841 38.460 0.022 0.000 1.172 271 Y HN 0.526 nan 8.280 nan 0.000 0.478 272 F N 5.156 124.799 119.950 -0.511 0.000 2.449 272 F HA 0.441 4.968 4.527 0.001 0.000 0.342 272 F C -0.417 175.316 175.800 -0.111 0.000 1.127 272 F CA -0.479 57.432 58.000 -0.147 0.000 0.975 272 F CB 1.061 40.041 39.000 -0.032 0.000 1.146 272 F HN 0.367 nan 8.300 nan 0.000 0.444 273 T N 7.255 121.821 114.554 0.019 0.000 2.744 273 T HA 0.359 4.710 4.350 0.001 0.000 0.291 273 T C 0.335 175.170 174.700 0.225 0.000 0.957 273 T CA -0.483 61.746 62.100 0.214 0.000 1.002 273 T CB 0.594 69.574 68.868 0.186 0.000 0.919 273 T HN 0.286 nan 8.240 nan 0.000 0.468 274 I N 3.970 124.808 120.570 0.446 0.000 2.352 274 I HA 0.112 4.282 4.170 0.001 0.000 0.303 274 I C 0.914 177.186 176.117 0.259 0.000 1.194 274 I CA 0.068 61.615 61.300 0.412 0.000 1.518 274 I CB -0.706 37.520 38.000 0.377 0.000 1.489 274 I HN 0.661 nan 8.210 nan 0.000 0.702 275 Q N 4.623 124.548 119.800 0.209 0.000 2.286 275 Q HA 0.008 4.349 4.340 0.001 0.000 0.267 275 Q C 1.093 177.197 176.000 0.173 0.000 1.028 275 Q CA 0.052 55.947 55.803 0.152 0.000 0.901 275 Q CB 1.014 29.816 28.738 0.106 0.000 1.183 275 Q HN 0.550 nan 8.270 nan 0.000 0.392 276 E N 2.248 122.519 120.200 0.120 0.000 2.097 276 E HA -0.251 4.099 4.350 0.001 0.000 0.196 276 E C 1.325 178.007 176.600 0.138 0.000 1.000 276 E CA 1.544 58.002 56.400 0.098 0.000 0.804 276 E CB 0.305 30.032 29.700 0.045 0.000 0.740 276 E HN 0.727 nan 8.360 nan 0.000 0.454 277 Q N -0.197 119.672 119.800 0.116 0.000 2.444 277 Q HA -0.050 4.291 4.340 0.001 0.000 0.206 277 Q C 0.488 176.566 176.000 0.130 0.000 0.948 277 Q CA 0.687 56.556 55.803 0.110 0.000 0.946 277 Q CB -0.037 28.744 28.738 0.072 0.000 1.027 277 Q HN 0.043 nan 8.270 nan 0.000 0.513 278 N N 0.104 118.902 118.700 0.163 0.000 2.282 278 N HA 0.046 4.787 4.740 0.001 0.000 0.240 278 N C 0.372 176.012 175.510 0.217 0.000 1.182 278 N CA -0.369 52.772 53.050 0.152 0.000 0.874 278 N CB -0.125 38.431 38.487 0.115 0.000 1.126 278 N HN 0.372 nan 8.380 nan 0.000 0.516 279 W N 0.703 122.047 121.300 0.072 0.000 2.358 279 W HA -0.139 4.522 4.660 0.002 0.000 0.303 279 W C 0.993 177.568 176.519 0.092 0.000 1.208 279 W CA 1.191 58.590 57.345 0.090 0.000 1.274 279 W CB 0.237 29.748 29.460 0.085 0.000 1.138 279 W HN 0.238 nan 8.180 nan 0.000 0.515 280 E N 0.289 120.488 120.200 -0.002 0.000 2.038 280 E HA -0.262 4.089 4.350 0.001 0.000 0.195 280 E C 1.781 178.283 176.600 -0.164 0.000 1.000 280 E CA 1.499 57.820 56.400 -0.132 0.000 0.803 280 E CB -0.557 29.146 29.700 0.006 0.000 0.750 280 E HN 0.252 nan 8.360 nan 0.000 0.448 281 N N 0.345 119.017 118.700 -0.046 0.000 2.137 281 N HA -0.141 4.600 4.740 0.001 0.000 0.190 281 N C 1.879 177.300 175.510 -0.149 0.000 1.017 281 N CA 1.559 54.610 53.050 0.001 0.000 0.859 281 N CB -0.691 37.863 38.487 0.112 0.000 1.002 281 N HN 0.134 nan 8.380 nan 0.000 0.428 282 T N 0.653 115.095 114.554 -0.186 0.000 2.746 282 T HA -0.090 4.261 4.350 0.001 0.000 0.267 282 T C 2.243 176.698 174.700 -0.409 0.000 1.039 282 T CA 0.872 62.846 62.100 -0.210 0.000 1.142 282 T CB -0.475 68.364 68.868 -0.049 0.000 0.866 282 T HN 0.329 nan 8.240 nan 0.000 0.444 283 C N 1.409 120.343 119.300 -0.610 0.000 2.413 283 C HA -0.070 4.391 4.460 0.001 0.000 0.276 283 C C 2.734 177.459 174.990 -0.441 0.000 1.236 283 C CA 0.669 59.339 59.018 -0.581 0.000 1.735 283 C CB -0.783 26.591 27.740 -0.609 0.000 2.031 283 C HN 0.597 nan 8.230 nan 0.000 0.474 284 K N 1.031 121.205 120.400 -0.377 0.000 2.057 284 K HA -0.099 4.222 4.320 0.001 0.000 0.207 284 K C 2.262 178.491 176.600 -0.617 0.000 1.049 284 K CA 1.528 57.615 56.287 -0.333 0.000 0.931 284 K CB -0.362 32.065 32.500 -0.121 0.000 0.714 284 K HN 0.476 nan 8.250 nan 0.000 0.440 285 A N 1.907 124.104 122.820 -1.038 0.000 1.948 285 A HA -0.162 4.159 4.320 0.001 0.000 0.220 285 A C 2.071 179.300 177.584 -0.592 0.000 1.177 285 A CA 1.758 52.969 52.037 -1.377 0.000 0.636 285 A CB -0.726 17.543 19.000 -1.219 0.000 0.815 285 A HN 0.525 nan 8.150 nan 0.000 0.449 286 I N -5.106 115.198 120.570 -0.443 0.000 3.956 286 I HA 0.510 4.681 4.170 0.001 0.000 0.333 286 I C 1.012 176.916 176.117 -0.354 0.000 1.302 286 I CA 0.494 61.586 61.300 -0.346 0.000 1.122 286 I CB -0.064 37.777 38.000 -0.265 0.000 1.013 286 I HN 0.379 nan 8.210 nan 0.000 0.405 287 G N 2.578 111.165 108.800 -0.355 0.000 2.225 287 G HA2 -0.228 3.732 3.960 0.001 0.000 0.264 287 G HA3 -0.228 3.732 3.960 0.001 0.000 0.264 287 G C 0.040 174.696 174.900 -0.406 0.000 1.060 287 G CA -0.053 44.860 45.100 -0.311 0.000 0.833 287 G HN 0.421 nan 8.290 nan 0.000 0.498 288 K N -0.027 120.056 120.400 -0.529 0.000 3.122 288 K HA 0.233 4.553 4.320 0.001 0.000 0.193 288 K C -1.450 174.849 176.600 -0.501 0.000 1.141 288 K CA -1.113 54.723 56.287 -0.751 0.000 0.975 288 K CB 1.885 33.489 32.500 -1.493 0.000 1.173 288 K HN 0.264 nan 8.250 nan 0.000 0.546 289 P HA -0.229 nan 4.420 nan 0.000 0.218 289 P C 1.123 178.363 177.300 -0.100 0.000 1.148 289 P CA 1.293 64.282 63.100 -0.185 0.000 0.822 289 P CB 0.314 31.934 31.700 -0.134 0.000 0.784 290 E N -0.567 119.566 120.200 -0.112 0.000 2.171 290 E HA -0.208 4.143 4.350 0.001 0.000 0.197 290 E C 1.511 178.218 176.600 0.177 0.000 0.997 290 E CA 1.171 57.576 56.400 0.008 0.000 0.810 290 E CB -1.416 28.279 29.700 -0.009 0.000 0.738 290 E HN 0.294 nan 8.360 nan 0.000 0.467 291 W N 1.143 122.362 121.300 -0.134 0.000 2.721 291 W HA 0.174 4.835 4.660 0.002 0.000 0.245 291 W C 2.124 178.770 176.519 0.212 0.000 1.276 291 W CA -0.289 57.027 57.345 -0.048 0.000 1.342 291 W CB -0.656 28.709 29.460 -0.160 0.000 1.135 291 W HN 0.074 nan 8.180 nan 0.000 0.654 292 I N 0.139 120.869 120.570 0.266 0.000 2.394 292 I HA -0.230 3.941 4.170 0.001 0.000 0.251 292 I C 2.138 178.424 176.117 0.283 0.000 1.136 292 I CA 2.018 63.460 61.300 0.237 0.000 1.425 292 I CB -0.443 37.603 38.000 0.078 0.000 1.079 292 I HN -0.062 nan 8.210 nan 0.000 0.425 293 T N -4.339 110.351 114.554 0.228 0.000 3.004 293 T HA 0.091 4.442 4.350 0.001 0.000 0.266 293 T C 0.566 175.376 174.700 0.183 0.000 0.986 293 T CA -0.439 61.770 62.100 0.181 0.000 0.902 293 T CB -0.105 68.835 68.868 0.119 0.000 1.118 293 T HN 0.026 nan 8.240 nan 0.000 0.522 294 D N 4.085 124.626 120.400 0.236 0.000 2.412 294 D HA 0.092 4.733 4.640 0.001 0.000 0.257 294 D C -1.184 175.250 176.300 0.223 0.000 1.217 294 D CA -1.871 52.273 54.000 0.240 0.000 0.897 294 D CB 1.672 42.666 40.800 0.323 0.000 1.132 294 D HN 0.084 nan 8.370 nan 0.000 0.493 295 P HA -0.088 nan 4.420 nan 0.000 0.225 295 P C 0.839 178.157 177.300 0.031 0.000 1.148 295 P CA 0.620 63.766 63.100 0.077 0.000 0.779 295 P CB 0.126 31.855 31.700 0.047 0.000 0.780 296 A N -1.777 121.059 122.820 0.026 0.000 2.168 296 A HA -0.088 4.233 4.320 0.001 0.000 0.215 296 A C 1.296 178.701 177.584 -0.297 0.000 1.152 296 A CA 0.969 52.910 52.037 -0.160 0.000 0.716 296 A CB -1.054 17.753 19.000 -0.322 0.000 0.794 296 A HN 0.183 nan 8.150 nan 0.000 0.465 297 Y N -1.395 118.856 120.300 -0.083 0.000 2.448 297 Y HA 0.055 4.606 4.550 0.002 0.000 0.257 297 Y C 2.424 178.171 175.900 -0.256 0.000 1.089 297 Y CA 0.361 58.339 58.100 -0.205 0.000 1.245 297 Y CB 0.204 38.599 38.460 -0.108 0.000 1.282 297 Y HN 0.325 nan 8.280 nan 0.000 0.529 298 S N -0.636 115.091 115.700 0.045 0.000 2.489 298 S HA 0.024 4.495 4.470 0.001 0.000 0.228 298 S C 0.926 175.454 174.600 -0.121 0.000 0.995 298 S CA 0.688 58.934 58.200 0.076 0.000 0.934 298 S CB -0.659 62.635 63.200 0.157 0.000 0.771 298 S HN 0.292 nan 8.310 nan 0.000 0.522 299 T N -3.049 111.383 114.554 -0.203 0.000 2.906 299 T HA 0.825 5.176 4.350 0.001 0.000 0.295 299 T C 0.971 175.500 174.700 -0.285 0.000 1.075 299 T CA -0.401 61.588 62.100 -0.186 0.000 1.005 299 T CB 1.573 70.403 68.868 -0.063 0.000 1.136 299 T HN 0.080 nan 8.240 nan 0.000 0.498 300 A N 0.540 123.226 122.820 -0.224 0.000 1.930 300 A HA -0.058 4.263 4.320 0.001 0.000 0.217 300 A C 2.079 179.549 177.584 -0.191 0.000 1.175 300 A CA 2.192 54.083 52.037 -0.245 0.000 0.627 300 A CB -1.535 17.378 19.000 -0.146 0.000 0.815 300 A HN 1.111 nan 8.150 nan 0.000 0.443 301 H N 0.113 119.081 119.070 -0.170 0.000 2.319 301 H HA -0.022 4.535 4.556 0.001 0.000 0.299 301 H C 2.123 177.373 175.328 -0.131 0.000 1.092 301 H CA 2.067 58.040 56.048 -0.124 0.000 1.302 301 H CB -0.227 29.485 29.762 -0.083 0.000 1.373 301 H HN 0.387 nan 8.280 nan 0.000 0.497 302 A N 0.629 123.355 122.820 -0.156 0.000 1.969 302 A HA -0.116 4.205 4.320 0.001 0.000 0.218 302 A C 2.399 179.801 177.584 -0.304 0.000 1.169 302 A CA 1.407 53.323 52.037 -0.202 0.000 0.635 302 A CB -0.342 18.582 19.000 -0.127 0.000 0.810 302 A HN 0.477 nan 8.150 nan 0.000 0.445 303 R N -1.307 118.910 120.500 -0.472 0.000 2.115 303 R HA -0.094 4.247 4.340 0.001 0.000 0.226 303 R C 2.385 178.248 176.300 -0.729 0.000 1.100 303 R CA 1.245 56.867 56.100 -0.797 0.000 0.980 303 R CB -0.208 29.617 30.300 -0.792 0.000 0.875 303 R HN 0.589 nan 8.270 nan 0.000 0.445 304 Q N 1.054 120.590 119.800 -0.440 0.000 2.045 304 Q HA -0.119 4.222 4.340 0.001 0.000 0.206 304 Q C -0.936 174.932 176.000 -0.220 0.000 0.991 304 Q CA 1.883 57.502 55.803 -0.306 0.000 0.851 304 Q CB -0.965 27.666 28.738 -0.178 0.000 0.911 304 Q HN 0.155 nan 8.270 nan 0.000 0.418 305 P HA -0.106 nan 4.420 nan 0.000 0.221 305 P C -0.422 176.857 177.300 -0.036 0.000 1.145 305 P CA 1.613 64.683 63.100 -0.050 0.000 0.795 305 P CB -0.175 31.491 31.700 -0.056 0.000 0.775 306 H N -4.165 114.745 119.070 -0.268 0.000 2.492 306 H HA 0.348 4.905 4.556 0.001 0.000 0.264 306 H C 1.316 176.447 175.328 -0.328 0.000 1.150 306 H CA -0.591 55.302 56.048 -0.259 0.000 0.962 306 H CB -0.709 28.873 29.762 -0.299 0.000 1.766 306 H HN -0.156 nan 8.280 nan 0.000 0.589 307 I N 0.268 120.503 120.570 -0.559 0.000 2.335 307 I HA -0.193 3.978 4.170 0.001 0.000 0.251 307 I C 1.118 176.743 176.117 -0.819 0.000 1.129 307 I CA 1.305 62.128 61.300 -0.795 0.000 1.402 307 I CB -0.357 37.152 38.000 -0.817 0.000 1.069 307 I HN 0.386 nan 8.210 nan 0.000 0.424 308 F N 0.147 119.921 119.950 -0.294 0.000 2.325 308 F HA -0.136 4.392 4.527 0.001 0.000 0.299 308 F C 2.162 177.911 175.800 -0.085 0.000 1.090 308 F CA 0.815 58.719 58.000 -0.160 0.000 1.392 308 F CB -0.384 38.527 39.000 -0.148 0.000 1.053 308 F HN 0.088 nan 8.300 nan 0.000 0.521 309 D N 0.404 120.839 120.400 0.058 0.000 2.183 309 D HA -0.088 4.553 4.640 0.001 0.000 0.203 309 D C 2.357 178.721 176.300 0.106 0.000 0.969 309 D CA 1.093 55.156 54.000 0.106 0.000 0.842 309 D CB -0.187 40.692 40.800 0.132 0.000 0.957 309 D HN 0.264 nan 8.370 nan 0.000 0.484 310 I N -0.068 120.459 120.570 -0.073 0.000 2.202 310 I HA -0.209 3.961 4.170 0.001 0.000 0.242 310 I C 2.136 178.269 176.117 0.026 0.000 1.091 310 I CA 0.778 62.069 61.300 -0.015 0.000 1.368 310 I CB -0.303 37.538 38.000 -0.264 0.000 1.058 310 I HN -0.089 nan 8.210 nan 0.000 0.410 311 F N 0.970 120.904 119.950 -0.027 0.000 2.216 311 F HA -0.238 4.290 4.527 0.001 0.000 0.300 311 F C 2.662 178.461 175.800 -0.002 0.000 1.085 311 F CA 0.719 58.683 58.000 -0.061 0.000 1.326 311 F CB -0.376 38.552 39.000 -0.120 0.000 1.027 311 F HN 0.049 nan 8.300 nan 0.000 0.497 312 A N -0.168 122.778 122.820 0.210 0.000 1.930 312 A HA -0.222 4.098 4.320 0.001 0.000 0.217 312 A C 1.940 179.603 177.584 0.131 0.000 1.175 312 A CA 1.823 53.950 52.037 0.151 0.000 0.627 312 A CB -0.613 18.470 19.000 0.138 0.000 0.815 312 A HN 0.305 nan 8.150 nan 0.000 0.443 313 E N 0.151 120.453 120.200 0.170 0.000 2.106 313 E HA -0.092 4.259 4.350 0.001 0.000 0.192 313 E C 1.686 178.340 176.600 0.089 0.000 0.984 313 E CA 1.176 57.668 56.400 0.152 0.000 0.806 313 E CB -0.320 29.544 29.700 0.275 0.000 0.750 313 E HN 0.669 nan 8.360 nan 0.000 0.458 314 I N 0.231 120.846 120.570 0.075 0.000 2.353 314 I HA -0.168 4.003 4.170 0.001 0.000 0.248 314 I C 2.396 178.541 176.117 0.047 0.000 1.119 314 I CA 1.154 62.449 61.300 -0.008 0.000 1.417 314 I CB -0.216 37.635 38.000 -0.247 0.000 1.078 314 I HN 0.164 nan 8.210 nan 0.000 0.421 315 E N 1.439 121.665 120.200 0.043 0.000 2.268 315 E HA -0.205 4.146 4.350 0.001 0.000 0.195 315 E C 2.004 178.613 176.600 0.015 0.000 0.995 315 E CA 0.823 57.236 56.400 0.021 0.000 0.836 315 E CB 0.172 29.885 29.700 0.023 0.000 0.763 315 E HN 0.376 nan 8.360 nan 0.000 0.491 316 K N -0.428 120.001 120.400 0.048 0.000 2.147 316 K HA -0.192 4.128 4.320 0.001 0.000 0.205 316 K C 1.954 178.592 176.600 0.063 0.000 1.049 316 K CA 1.403 57.719 56.287 0.049 0.000 0.936 316 K CB -0.220 32.313 32.500 0.055 0.000 0.722 316 K HN 0.230 nan 8.250 nan 0.000 0.446 317 Y N 1.645 121.935 120.300 -0.018 0.000 2.130 317 Y HA -0.204 4.347 4.550 0.001 0.000 0.287 317 Y C 2.464 178.366 175.900 0.005 0.000 1.124 317 Y CA 2.008 60.097 58.100 -0.018 0.000 1.118 317 Y CB -0.802 37.649 38.460 -0.015 0.000 0.994 317 Y HN 0.095 nan 8.280 nan 0.000 0.497 318 T N -2.125 112.268 114.554 -0.268 0.000 2.867 318 T HA -0.165 4.186 4.350 0.001 0.000 0.268 318 T C 2.040 176.582 174.700 -0.263 0.000 1.057 318 T CA 1.168 63.052 62.100 -0.359 0.000 1.136 318 T CB -1.215 67.613 68.868 -0.066 0.000 0.874 318 T HN 0.222 nan 8.240 nan 0.000 0.466 319 V N 3.012 122.832 119.914 -0.157 0.000 2.720 319 V HA -0.133 3.988 4.120 0.001 0.000 0.256 319 V C 2.839 178.904 176.094 -0.049 0.000 1.082 319 V CA 2.313 64.575 62.300 -0.064 0.000 1.101 319 V CB -0.963 30.854 31.823 -0.010 0.000 0.693 319 V HN 0.910 nan 8.190 nan 0.000 0.479 320 T N -1.445 113.029 114.554 -0.134 0.000 3.054 320 T HA 0.149 4.500 4.350 0.001 0.000 0.259 320 T C 0.857 175.483 174.700 -0.123 0.000 1.092 320 T CA 0.727 62.764 62.100 -0.105 0.000 1.121 320 T CB -0.051 68.757 68.868 -0.100 0.000 0.912 320 T HN 0.479 nan 8.240 nan 0.000 0.489 321 I N -0.447 120.005 120.570 -0.197 0.000 3.133 321 I HA 0.696 4.867 4.170 0.001 0.000 0.311 321 I C -0.900 175.173 176.117 -0.073 0.000 1.072 321 I CA -1.231 59.996 61.300 -0.121 0.000 1.015 321 I CB 1.329 39.253 38.000 -0.126 0.000 1.233 321 I HN -0.032 nan 8.210 nan 0.000 0.473 322 D N 1.571 121.962 120.400 -0.014 0.000 2.372 322 D HA 0.105 4.746 4.640 0.001 0.000 0.243 322 D C 1.434 177.742 176.300 0.013 0.000 1.121 322 D CA -0.141 53.871 54.000 0.020 0.000 0.898 322 D CB 1.218 42.064 40.800 0.077 0.000 1.202 322 D HN 0.661 nan 8.370 nan 0.000 0.428 323 K N 2.936 123.320 120.400 -0.028 0.000 2.074 323 K HA -0.278 4.043 4.320 0.001 0.000 0.209 323 K C 1.362 177.907 176.600 -0.091 0.000 1.048 323 K CA 1.341 57.577 56.287 -0.085 0.000 0.926 323 K CB -0.392 32.017 32.500 -0.151 0.000 0.713 323 K HN 0.550 nan 8.250 nan 0.000 0.444 324 H N 1.067 120.181 119.070 0.072 0.000 2.387 324 H HA -0.020 4.537 4.556 0.002 0.000 0.299 324 H C 2.043 177.428 175.328 0.095 0.000 1.090 324 H CA 1.394 57.488 56.048 0.078 0.000 1.332 324 H CB 0.051 29.849 29.762 0.060 0.000 1.386 324 H HN 0.407 nan 8.280 nan 0.000 0.516 325 E N 0.790 121.110 120.200 0.200 0.000 2.106 325 E HA -0.059 4.292 4.350 0.001 0.000 0.192 325 E C 2.456 179.191 176.600 0.225 0.000 0.984 325 E CA 0.716 57.223 56.400 0.178 0.000 0.806 325 E CB -0.139 29.636 29.700 0.124 0.000 0.750 325 E HN 0.392 nan 8.360 nan 0.000 0.458 326 A N 1.116 124.045 122.820 0.182 0.000 1.902 326 A HA -0.134 4.187 4.320 0.001 0.000 0.217 326 A C 2.569 180.360 177.584 0.345 0.000 1.181 326 A CA 1.366 53.570 52.037 0.278 0.000 0.623 326 A CB -0.567 18.519 19.000 0.142 0.000 0.818 326 A HN 0.129 nan 8.150 nan 0.000 0.443 327 V N -0.409 119.642 119.914 0.227 0.000 2.453 327 V HA -0.143 3.978 4.120 0.001 0.000 0.247 327 V C 3.005 179.212 176.094 0.188 0.000 1.048 327 V CA 1.538 63.951 62.300 0.187 0.000 1.049 327 V CB -1.041 30.860 31.823 0.130 0.000 0.672 327 V HN 0.607 nan 8.190 nan 0.000 0.457 328 A N -0.504 122.440 122.820 0.207 0.000 1.908 328 A HA -0.288 4.033 4.320 0.001 0.000 0.218 328 A C 2.165 179.880 177.584 0.218 0.000 1.181 328 A CA 2.338 54.485 52.037 0.183 0.000 0.627 328 A CB -0.716 18.392 19.000 0.180 0.000 0.818 328 A HN 0.643 nan 8.150 nan 0.000 0.445 329 Y N 0.268 120.677 120.300 0.182 0.000 2.130 329 Y HA -0.052 4.499 4.550 0.002 0.000 0.287 329 Y C 1.983 178.056 175.900 0.289 0.000 1.124 329 Y CA 1.703 59.936 58.100 0.222 0.000 1.118 329 Y CB -0.526 38.100 38.460 0.277 0.000 0.994 329 Y HN 0.173 nan 8.280 nan 0.000 0.497 330 L N 0.012 121.321 121.223 0.144 0.000 2.083 330 L HA -0.213 4.127 4.340 0.001 0.000 0.209 330 L C 2.408 179.319 176.870 0.069 0.000 1.083 330 L CA 1.937 56.817 54.840 0.067 0.000 0.752 330 L CB -1.081 41.114 42.059 0.227 0.000 0.899 330 L HN 0.420 nan 8.230 nan 0.000 0.433 331 T N -3.660 110.923 114.554 0.048 0.000 3.051 331 T HA -0.171 4.180 4.350 0.001 0.000 0.269 331 T C 1.586 176.252 174.700 -0.056 0.000 1.127 331 T CA 0.695 62.798 62.100 0.005 0.000 1.107 331 T CB -0.228 68.649 68.868 0.014 0.000 0.898 331 T HN 0.443 nan 8.240 nan 0.000 0.517 332 Q N 0.001 119.716 119.800 -0.142 0.000 2.369 332 Q HA 0.099 4.439 4.340 0.001 0.000 0.206 332 Q C 0.754 176.447 176.000 -0.511 0.000 0.963 332 Q CA 0.852 56.451 55.803 -0.341 0.000 0.894 332 Q CB -0.320 28.116 28.738 -0.504 0.000 0.965 332 Q HN 0.639 nan 8.270 nan 0.000 0.475 333 F N 0.542 120.378 119.950 -0.190 0.000 2.645 333 F HA 0.111 4.639 4.527 0.001 0.000 0.300 333 F C 0.157 175.892 175.800 -0.107 0.000 1.115 333 F CA -0.185 57.720 58.000 -0.158 0.000 1.355 333 F CB 0.366 39.241 39.000 -0.208 0.000 1.026 333 F HN -0.059 nan 8.300 nan 0.000 0.536 334 D N 1.078 121.489 120.400 0.019 0.000 2.911 334 D HA -0.234 4.407 4.640 0.001 0.000 0.227 334 D C 0.059 176.363 176.300 0.005 0.000 1.164 334 D CA 0.489 54.492 54.000 0.004 0.000 0.782 334 D CB -1.148 39.654 40.800 0.004 0.000 1.094 334 D HN 0.251 nan 8.370 nan 0.000 0.425 335 I N 0.613 121.176 120.570 -0.012 0.000 2.496 335 I HA 0.179 4.350 4.170 0.001 0.000 0.285 335 I C -1.716 174.332 176.117 -0.115 0.000 1.080 335 I CA -1.618 59.620 61.300 -0.103 0.000 1.404 335 I CB 0.771 38.633 38.000 -0.229 0.000 1.403 335 I HN -0.142 nan 8.210 nan 0.000 0.539 336 P HA 0.100 nan 4.420 nan 0.000 0.269 336 P C -1.002 176.245 177.300 -0.089 0.000 1.252 336 P CA -0.202 62.868 63.100 -0.051 0.000 0.780 336 P CB 0.159 31.863 31.700 0.007 0.000 0.829 337 C N 1.759 121.037 119.300 -0.037 0.000 3.312 337 C HA 0.952 5.413 4.460 0.001 0.000 0.332 337 C C -1.091 173.938 174.990 0.066 0.000 1.340 337 C CA -0.946 58.081 59.018 0.015 0.000 1.265 337 C CB 1.307 29.009 27.740 -0.064 0.000 1.563 337 C HN 0.642 nan 8.230 nan 0.000 0.471 338 A N 1.202 124.088 122.820 0.109 0.000 2.610 338 A HA 1.033 5.354 4.320 0.001 0.000 0.291 338 A C -3.333 174.308 177.584 0.095 0.000 1.086 338 A CA -1.050 51.043 52.037 0.093 0.000 0.677 338 A CB 1.185 20.231 19.000 0.078 0.000 1.278 338 A HN 0.805 nan 8.150 nan 0.000 0.414 339 P HA 0.404 nan 4.420 nan 0.000 0.281 339 P C -0.515 176.809 177.300 0.040 0.000 1.249 339 P CA -0.277 62.822 63.100 -0.003 0.000 0.810 339 P CB 1.047 32.637 31.700 -0.183 0.000 1.008 340 V N 3.491 123.442 119.914 0.062 0.000 2.381 340 V HA -0.002 4.119 4.120 0.001 0.000 0.257 340 V C 0.574 176.701 176.094 0.055 0.000 1.057 340 V CA 0.013 62.353 62.300 0.068 0.000 1.013 340 V CB -0.583 31.298 31.823 0.096 0.000 1.069 340 V HN 0.341 nan 8.190 nan 0.000 0.484 341 L N 5.705 126.958 121.223 0.051 0.000 2.319 341 L HA 0.327 4.667 4.340 0.001 0.000 0.280 341 L C 0.890 177.795 176.870 0.058 0.000 1.099 341 L CA 0.671 55.552 54.840 0.068 0.000 0.828 341 L CB 1.376 43.480 42.059 0.074 0.000 1.150 341 L HN 0.808 nan 8.230 nan 0.000 0.442 342 S N 3.720 119.462 115.700 0.069 0.000 2.600 342 S HA 0.169 4.640 4.470 0.001 0.000 0.265 342 S C 1.291 175.918 174.600 0.045 0.000 1.325 342 S CA -0.606 57.627 58.200 0.055 0.000 1.002 342 S CB 0.638 63.877 63.200 0.064 0.000 0.921 342 S HN 0.511 nan 8.310 nan 0.000 0.554 343 M N 0.701 120.321 119.600 0.033 0.000 2.296 343 M HA 0.011 4.492 4.480 0.001 0.000 0.265 343 M C 1.934 178.253 176.300 0.031 0.000 1.064 343 M CA 1.515 56.832 55.300 0.027 0.000 1.109 343 M CB -1.721 30.890 32.600 0.018 0.000 1.396 343 M HN 0.879 nan 8.290 nan 0.000 0.430 344 K N 1.034 121.454 120.400 0.034 0.000 2.002 344 K HA -0.140 4.181 4.320 0.001 0.000 0.209 344 K C 1.748 178.370 176.600 0.037 0.000 1.048 344 K CA 1.700 58.007 56.287 0.034 0.000 0.930 344 K CB -0.197 32.324 32.500 0.036 0.000 0.714 344 K HN 0.391 nan 8.250 nan 0.000 0.438 345 E N -0.056 120.174 120.200 0.051 0.000 2.085 345 E HA -0.185 4.166 4.350 0.001 0.000 0.194 345 E C 2.088 178.714 176.600 0.044 0.000 0.994 345 E CA 1.609 58.044 56.400 0.057 0.000 0.801 345 E CB -0.205 29.555 29.700 0.100 0.000 0.743 345 E HN 0.340 nan 8.360 nan 0.000 0.453 346 I N 1.182 121.777 120.570 0.041 0.000 2.226 346 I HA -0.267 3.904 4.170 0.001 0.000 0.245 346 I C 2.664 178.793 176.117 0.020 0.000 1.100 346 I CA 1.259 62.577 61.300 0.030 0.000 1.374 346 I CB -0.327 37.690 38.000 0.028 0.000 1.057 346 I HN 0.126 nan 8.210 nan 0.000 0.413 347 S N 1.016 116.729 115.700 0.022 0.000 2.419 347 S HA -0.094 4.377 4.470 0.001 0.000 0.233 347 S C 1.730 176.336 174.600 0.010 0.000 1.016 347 S CA 0.995 59.206 58.200 0.017 0.000 0.974 347 S CB -0.521 62.693 63.200 0.023 0.000 0.786 347 S HN 0.481 nan 8.310 nan 0.000 0.492 348 L N 0.726 121.956 121.223 0.010 0.000 2.693 348 L HA 0.369 4.710 4.340 0.001 0.000 0.235 348 L C 0.270 177.139 176.870 -0.002 0.000 1.127 348 L CA -0.243 54.599 54.840 0.003 0.000 0.914 348 L CB -0.266 41.796 42.059 0.004 0.000 1.193 348 L HN 0.177 nan 8.230 nan 0.000 0.502 349 D N 1.455 121.856 120.400 0.002 0.000 2.434 349 D HA 0.021 4.662 4.640 0.001 0.000 0.252 349 D C -1.429 174.865 176.300 -0.010 0.000 1.185 349 D CA -1.205 52.794 54.000 -0.002 0.000 0.886 349 D CB 1.285 42.090 40.800 0.008 0.000 1.148 349 D HN -0.084 nan 8.370 nan 0.000 0.483 350 P HA -0.135 nan 4.420 nan 0.000 0.219 350 P C 1.204 178.492 177.300 -0.019 0.000 1.150 350 P CA 0.872 63.961 63.100 -0.018 0.000 0.814 350 P CB 0.008 31.697 31.700 -0.019 0.000 0.787 351 S N -0.682 115.008 115.700 -0.015 0.000 2.406 351 S HA -0.062 4.409 4.470 0.001 0.000 0.228 351 S C 1.922 176.509 174.600 -0.021 0.000 1.020 351 S CA 0.816 59.006 58.200 -0.017 0.000 0.965 351 S CB -1.563 61.631 63.200 -0.011 0.000 0.798 351 S HN 0.066 nan 8.310 nan 0.000 0.488 352 L N 0.370 121.582 121.223 -0.018 0.000 2.156 352 L HA 0.063 4.404 4.340 0.001 0.000 0.208 352 L C 3.063 179.912 176.870 -0.035 0.000 1.095 352 L CA 0.594 55.420 54.840 -0.023 0.000 0.770 352 L CB -0.376 41.675 42.059 -0.014 0.000 0.914 352 L HN 0.202 nan 8.230 nan 0.000 0.439 353 R N 0.236 120.716 120.500 -0.034 0.000 2.066 353 R HA -0.187 4.154 4.340 0.001 0.000 0.232 353 R C 2.156 178.427 176.300 -0.048 0.000 1.131 353 R CA 1.450 57.524 56.100 -0.043 0.000 0.955 353 R CB -0.773 29.505 30.300 -0.036 0.000 0.851 353 R HN 0.380 nan 8.270 nan 0.000 0.432 354 Q N 1.010 120.786 119.800 -0.040 0.000 2.170 354 Q HA -0.109 4.232 4.340 0.001 0.000 0.203 354 Q C 1.653 177.624 176.000 -0.048 0.000 0.976 354 Q CA 2.245 58.024 55.803 -0.041 0.000 0.858 354 Q CB -0.059 28.660 28.738 -0.032 0.000 0.907 354 Q HN 0.350 nan 8.270 nan 0.000 0.433 355 S N -1.735 113.936 115.700 -0.049 0.000 2.527 355 S HA 0.199 4.670 4.470 0.001 0.000 0.222 355 S C 1.369 175.926 174.600 -0.072 0.000 0.985 355 S CA 0.351 58.517 58.200 -0.056 0.000 0.921 355 S CB 0.087 63.259 63.200 -0.047 0.000 0.772 355 S HN 0.771 nan 8.310 nan 0.000 0.529 356 G N 0.562 109.314 108.800 -0.080 0.000 2.147 356 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 356 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 356 G C 0.724 175.556 174.900 -0.113 0.000 1.005 356 G CA 0.455 45.489 45.100 -0.110 0.000 0.713 356 G HN 0.564 nan 8.290 nan 0.000 0.515 357 S N -1.589 114.064 115.700 -0.078 0.000 2.404 357 S HA 0.269 4.740 4.470 0.001 0.000 0.223 357 S C 1.080 175.650 174.600 -0.049 0.000 1.040 357 S CA 0.998 59.163 58.200 -0.058 0.000 0.957 357 S CB 0.532 63.710 63.200 -0.036 0.000 0.826 357 S HN 0.540 nan 8.310 nan 0.000 0.491 358 V N 2.560 122.445 119.914 -0.048 0.000 2.398 358 V HA 0.540 4.661 4.120 0.001 0.000 0.286 358 V C -0.617 175.434 176.094 -0.071 0.000 1.026 358 V CA -0.451 61.824 62.300 -0.042 0.000 0.868 358 V CB 1.527 33.336 31.823 -0.022 0.000 0.982 358 V HN 0.047 nan 8.190 nan 0.000 0.443 359 V N 4.251 124.109 119.914 -0.093 0.000 2.709 359 V HA 0.434 4.555 4.120 0.001 0.000 0.308 359 V C -0.270 175.726 176.094 -0.163 0.000 1.062 359 V CA -0.814 61.405 62.300 -0.134 0.000 0.901 359 V CB 2.238 33.951 31.823 -0.184 0.000 1.003 359 V HN 0.909 nan 8.190 nan 0.000 0.425 360 E N 2.531 122.639 120.200 -0.154 0.000 2.249 360 E HA 0.640 4.991 4.350 0.001 0.000 0.280 360 E C -1.252 175.211 176.600 -0.230 0.000 1.016 360 E CA -0.410 55.881 56.400 -0.181 0.000 0.830 360 E CB 2.139 31.774 29.700 -0.107 0.000 1.081 360 E HN 0.440 nan 8.360 nan 0.000 0.395 361 V N 2.253 121.950 119.914 -0.361 0.000 2.789 361 V HA 0.220 4.341 4.120 0.001 0.000 0.311 361 V C -0.529 175.465 176.094 -0.168 0.000 1.073 361 V CA -0.996 61.104 62.300 -0.333 0.000 0.921 361 V CB 2.003 33.471 31.823 -0.590 0.000 1.009 361 V HN 0.605 nan 8.190 nan 0.000 0.426 362 E N 2.566 122.763 120.200 -0.005 0.000 2.130 362 E HA 0.439 4.790 4.350 0.001 0.000 0.284 362 E C -0.569 176.141 176.600 0.183 0.000 1.018 362 E CA -0.240 56.213 56.400 0.088 0.000 0.817 362 E CB 1.274 31.007 29.700 0.056 0.000 1.078 362 E HN 0.627 nan 8.360 nan 0.000 0.396 363 Q N 5.348 125.306 119.800 0.263 0.000 2.293 363 Q HA 0.441 4.782 4.340 0.001 0.000 0.261 363 Q C -2.451 173.635 176.000 0.145 0.000 0.960 363 Q CA -2.619 53.335 55.803 0.253 0.000 0.882 363 Q CB 1.380 30.280 28.738 0.270 0.000 1.275 363 Q HN 0.320 nan 8.270 nan 0.000 0.445 364 P HA -0.033 nan 4.420 nan 0.000 0.265 364 P C -0.029 177.308 177.300 0.062 0.000 1.187 364 P CA 0.516 63.662 63.100 0.076 0.000 0.766 364 P CB 0.389 32.127 31.700 0.063 0.000 0.820 365 L N -0.670 120.582 121.223 0.048 0.000 4.977 365 L HA -0.342 3.999 4.340 0.001 0.000 0.398 365 L C 1.762 178.657 176.870 0.042 0.000 0.818 365 L CA 1.772 56.634 54.840 0.036 0.000 2.090 365 L CB -1.163 40.910 42.059 0.024 0.000 1.320 365 L HN 0.491 nan 8.230 nan 0.000 0.615 366 R N 0.649 121.185 120.500 0.059 0.000 2.221 366 R HA 0.367 4.708 4.340 0.001 0.000 0.195 366 R C 1.201 177.552 176.300 0.085 0.000 0.956 366 R CA 1.144 57.283 56.100 0.065 0.000 1.064 366 R CB 0.836 31.173 30.300 0.061 0.000 1.049 366 R HN 0.463 nan 8.270 nan 0.000 0.534 367 G N 1.525 110.385 108.800 0.100 0.000 2.481 367 G HA2 -0.303 3.658 3.960 0.001 0.000 0.230 367 G HA3 -0.303 3.658 3.960 0.001 0.000 0.230 367 G C -1.197 173.790 174.900 0.145 0.000 1.210 367 G CA -0.002 45.157 45.100 0.099 0.000 0.936 367 G HN 0.321 nan 8.290 nan 0.000 0.583 368 K N 0.602 121.072 120.400 0.117 0.000 2.218 368 K HA 0.608 4.929 4.320 0.001 0.000 0.276 368 K C -0.099 176.624 176.600 0.204 0.000 1.022 368 K CA -0.319 56.036 56.287 0.113 0.000 0.946 368 K CB 0.480 33.010 32.500 0.051 0.000 1.000 368 K HN 0.849 nan 8.250 nan 0.000 0.468 369 Y N 0.883 121.206 120.300 0.039 0.000 2.638 369 Y HA 0.540 5.091 4.550 0.001 0.000 0.339 369 Y C -1.488 174.434 175.900 0.036 0.000 1.084 369 Y CA -1.447 56.678 58.100 0.041 0.000 1.068 369 Y CB 0.986 39.479 38.460 0.055 0.000 1.294 369 Y HN 0.242 nan 8.280 nan 0.000 0.480 370 L N 2.088 123.366 121.223 0.092 0.000 2.309 370 L HA 0.644 4.985 4.340 0.001 0.000 0.282 370 L C -0.076 176.835 176.870 0.068 0.000 1.036 370 L CA -0.624 54.211 54.840 -0.009 0.000 0.806 370 L CB 1.882 43.959 42.059 0.030 0.000 1.220 370 L HN 0.911 nan 8.230 nan 0.000 0.429 371 T N 1.352 115.891 114.554 -0.025 0.000 2.901 371 T HA 0.535 4.886 4.350 0.001 0.000 0.293 371 T C -0.776 173.957 174.700 0.056 0.000 1.084 371 T CA -0.392 61.766 62.100 0.096 0.000 1.008 371 T CB 1.913 70.887 68.868 0.176 0.000 1.170 371 T HN 0.175 nan 8.240 nan 0.000 0.509 372 V N 3.081 123.060 119.914 0.108 0.000 2.530 372 V HA 0.549 4.670 4.120 0.001 0.000 0.282 372 V C 1.341 177.487 176.094 0.086 0.000 1.048 372 V CA 0.024 62.372 62.300 0.080 0.000 0.997 372 V CB 0.882 32.762 31.823 0.096 0.000 0.987 372 V HN 1.025 nan 8.190 nan 0.000 0.477 373 G N 2.181 110.946 108.800 -0.058 0.000 2.510 373 G HA2 0.204 4.165 3.960 0.001 0.000 0.280 373 G HA3 0.204 4.165 3.960 0.001 0.000 0.280 373 G C 0.008 174.785 174.900 -0.205 0.000 1.386 373 G CA -0.420 44.494 45.100 -0.309 0.000 1.047 373 G HN 0.808 nan 8.290 nan 0.000 0.527 374 C N 1.455 120.532 119.300 -0.371 0.000 2.663 374 C HA 0.314 4.775 4.460 0.001 0.000 0.398 374 C C -0.472 174.557 174.990 0.066 0.000 1.356 374 C CA -1.257 57.771 59.018 0.016 0.000 1.629 374 C CB 0.073 27.845 27.740 0.053 0.000 2.402 374 C HN 0.461 nan 8.230 nan 0.000 0.598 375 P HA -0.059 nan 4.420 nan 0.000 0.217 375 P C 0.493 177.796 177.300 0.005 0.000 1.151 375 P CA 1.190 64.323 63.100 0.055 0.000 0.828 375 P CB -0.129 31.614 31.700 0.072 0.000 0.788 376 M N -1.267 118.339 119.600 0.010 0.000 2.314 376 M HA 0.443 4.924 4.480 0.001 0.000 0.342 376 M C -0.490 175.641 176.300 -0.282 0.000 1.171 376 M CA -0.195 55.005 55.300 -0.166 0.000 1.098 376 M CB 0.812 33.263 32.600 -0.249 0.000 1.559 376 M HN -0.350 nan 8.290 nan 0.000 0.459 377 K N 3.314 123.483 120.400 -0.384 0.000 2.244 377 K HA 0.660 4.981 4.320 0.001 0.000 0.260 377 K C -1.505 174.847 176.600 -0.413 0.000 0.951 377 K CA -0.176 55.942 56.287 -0.282 0.000 0.826 377 K CB 1.320 33.722 32.500 -0.164 0.000 1.108 377 K HN 0.682 nan 8.250 nan 0.000 0.433 378 F N 0.092 119.927 119.950 -0.192 0.000 2.495 378 F HA 0.173 4.701 4.527 0.001 0.000 0.327 378 F C 1.571 177.307 175.800 -0.107 0.000 1.103 378 F CA -0.796 57.121 58.000 -0.137 0.000 0.949 378 F CB 1.843 40.753 39.000 -0.150 0.000 1.142 378 F HN 0.523 nan 8.300 nan 0.000 0.457 379 S N 0.567 116.350 115.700 0.139 0.000 2.489 379 S HA 0.053 4.524 4.470 0.001 0.000 0.228 379 S C 1.471 176.132 174.600 0.103 0.000 0.995 379 S CA 0.587 58.834 58.200 0.078 0.000 0.934 379 S CB -0.160 63.070 63.200 0.050 0.000 0.771 379 S HN 0.679 nan 8.310 nan 0.000 0.522 380 A N 0.570 123.502 122.820 0.187 0.000 2.252 380 A HA 0.636 4.957 4.320 0.001 0.000 0.213 380 A C 0.407 178.156 177.584 0.276 0.000 1.188 380 A CA -0.263 51.886 52.037 0.188 0.000 0.863 380 A CB -0.106 18.994 19.000 0.167 0.000 0.893 380 A HN 0.820 nan 8.150 nan 0.000 0.495 381 F N -3.773 116.177 119.950 0.000 0.000 2.741 381 F HA 0.674 5.202 4.527 0.001 0.000 0.311 381 F C -1.261 174.545 175.800 0.010 0.000 1.149 381 F CA -0.768 57.211 58.000 -0.035 0.000 0.930 381 F CB 1.002 39.935 39.000 -0.111 0.000 1.312 381 F HN -0.280 nan 8.300 nan 0.000 0.450 382 T N 2.635 117.020 114.554 -0.282 0.000 2.881 382 T HA 0.514 4.865 4.350 0.001 0.000 0.291 382 T C -2.858 171.739 174.700 -0.171 0.000 0.990 382 T CA -1.117 60.790 62.100 -0.323 0.000 0.976 382 T CB 1.661 70.441 68.868 -0.147 0.000 0.970 382 T HN 0.487 nan 8.240 nan 0.000 0.438 383 P HA 0.382 nan 4.420 nan 0.000 0.275 383 P C -0.921 176.303 177.300 -0.127 0.000 1.228 383 P CA -0.388 62.686 63.100 -0.044 0.000 0.786 383 P CB 0.573 32.220 31.700 -0.089 0.000 0.927 384 D N 1.814 122.176 120.400 -0.064 0.000 2.392 384 D HA 0.280 4.921 4.640 0.001 0.000 0.228 384 D C -0.527 175.712 176.300 -0.101 0.000 1.074 384 D CA -0.391 53.564 54.000 -0.075 0.000 0.838 384 D CB 0.091 40.889 40.800 -0.004 0.000 1.067 384 D HN 0.172 nan 8.370 nan 0.000 0.511 385 I N 3.983 124.435 120.570 -0.197 0.000 2.352 385 I HA 0.221 4.392 4.170 0.001 0.000 0.290 385 I C 0.873 176.989 176.117 -0.002 0.000 1.036 385 I CA -0.332 60.864 61.300 -0.172 0.000 1.336 385 I CB 0.758 38.521 38.000 -0.396 0.000 1.407 385 I HN 0.128 nan 8.210 nan 0.000 0.497 386 K N 4.052 124.533 120.400 0.134 0.000 2.313 386 K HA 0.766 5.087 4.320 0.001 0.000 0.235 386 K C -0.216 176.498 176.600 0.189 0.000 1.035 386 K CA -0.844 55.520 56.287 0.129 0.000 0.868 386 K CB 1.707 34.286 32.500 0.132 0.000 1.232 386 K HN 0.632 nan 8.250 nan 0.000 0.459 387 A N 0.605 123.538 122.820 0.189 0.000 2.366 387 A HA 0.485 4.806 4.320 0.001 0.000 0.250 387 A C -0.223 177.502 177.584 0.235 0.000 1.099 387 A CA 0.046 52.239 52.037 0.260 0.000 0.794 387 A CB 0.060 19.191 19.000 0.219 0.000 1.056 387 A HN 0.695 nan 8.150 nan 0.000 0.499 388 A N 1.025 123.987 122.820 0.236 0.000 2.279 388 A HA 0.716 5.037 4.320 0.001 0.000 0.303 388 A C -2.413 175.327 177.584 0.261 0.000 1.108 388 A CA -1.706 50.440 52.037 0.181 0.000 0.830 388 A CB 0.034 19.065 19.000 0.052 0.000 1.106 388 A HN 0.658 nan 8.150 nan 0.000 0.493 389 P HA 0.348 nan 4.420 nan 0.000 0.278 389 P C -0.659 176.761 177.300 0.200 0.000 1.238 389 P CA -0.117 63.143 63.100 0.268 0.000 0.794 389 P CB 0.639 32.531 31.700 0.320 0.000 0.955 390 L N 1.892 123.144 121.223 0.048 0.000 2.466 390 L HA 0.201 4.542 4.340 0.001 0.000 0.257 390 L C 1.058 177.884 176.870 -0.073 0.000 1.189 390 L CA -1.042 53.779 54.840 -0.032 0.000 0.813 390 L CB -0.069 41.960 42.059 -0.051 0.000 1.118 390 L HN 0.257 nan 8.230 nan 0.000 0.471 391 L N 2.233 123.385 121.223 -0.118 0.000 2.513 391 L HA 0.250 4.591 4.340 0.001 0.000 0.272 391 L C 1.010 177.831 176.870 -0.081 0.000 1.187 391 L CA 1.172 55.946 54.840 -0.109 0.000 0.895 391 L CB 0.078 42.057 42.059 -0.133 0.000 1.147 391 L HN 0.771 nan 8.230 nan 0.000 0.483 392 G N 2.926 111.692 108.800 -0.057 0.000 2.168 392 G HA2 -0.373 3.588 3.960 0.001 0.000 0.257 392 G HA3 -0.373 3.588 3.960 0.001 0.000 0.257 392 G C 0.923 175.761 174.900 -0.102 0.000 0.997 392 G CA 0.771 45.834 45.100 -0.062 0.000 0.708 392 G HN 0.826 nan 8.290 nan 0.000 0.520 393 E N -0.520 119.569 120.200 -0.185 0.000 2.153 393 E HA -0.149 4.202 4.350 0.001 0.000 0.194 393 E C 1.584 177.928 176.600 -0.427 0.000 0.988 393 E CA 1.449 57.629 56.400 -0.367 0.000 0.811 393 E CB -0.074 29.293 29.700 -0.556 0.000 0.746 393 E HN 0.850 nan 8.360 nan 0.000 0.466 394 H N -1.424 117.655 119.070 0.014 0.000 2.528 394 H HA 0.218 4.775 4.556 0.001 0.000 0.282 394 H C 1.259 176.586 175.328 -0.001 0.000 1.097 394 H CA 0.171 56.227 56.048 0.012 0.000 1.121 394 H CB 0.817 30.592 29.762 0.022 0.000 1.590 394 H HN 0.009 nan 8.280 nan 0.000 0.553 395 T N 0.634 115.218 114.554 0.050 0.000 2.635 395 T HA -0.275 4.076 4.350 0.001 0.000 0.267 395 T C 2.481 177.185 174.700 0.007 0.000 1.040 395 T CA 1.626 63.732 62.100 0.009 0.000 1.156 395 T CB -0.299 68.546 68.868 -0.038 0.000 0.863 395 T HN 0.585 nan 8.240 nan 0.000 0.430 396 A N 1.540 124.366 122.820 0.009 0.000 1.865 396 A HA 0.068 4.389 4.320 0.001 0.000 0.217 396 A C 2.688 180.297 177.584 0.041 0.000 1.191 396 A CA 2.162 54.208 52.037 0.015 0.000 0.623 396 A CB -1.312 17.697 19.000 0.015 0.000 0.826 396 A HN 0.532 nan 8.150 nan 0.000 0.444 397 A N -0.777 122.083 122.820 0.065 0.000 1.908 397 A HA -0.047 4.274 4.320 0.001 0.000 0.218 397 A C 2.241 179.861 177.584 0.061 0.000 1.181 397 A CA 2.015 54.095 52.037 0.071 0.000 0.627 397 A CB -0.944 18.115 19.000 0.099 0.000 0.818 397 A HN 0.454 nan 8.150 nan 0.000 0.445 398 V N -0.125 119.825 119.914 0.061 0.000 2.453 398 V HA -0.188 3.933 4.120 0.001 0.000 0.247 398 V C 2.505 178.632 176.094 0.055 0.000 1.048 398 V CA 1.667 63.995 62.300 0.046 0.000 1.049 398 V CB -0.682 31.165 31.823 0.039 0.000 0.672 398 V HN 0.553 nan 8.190 nan 0.000 0.457 399 L N -0.450 120.795 121.223 0.036 0.000 2.083 399 L HA -0.235 4.106 4.340 0.001 0.000 0.209 399 L C 2.632 179.614 176.870 0.186 0.000 1.083 399 L CA 1.587 56.467 54.840 0.066 0.000 0.752 399 L CB -0.587 41.413 42.059 -0.098 0.000 0.899 399 L HN 0.357 nan 8.230 nan 0.000 0.433 400 Q N -0.134 119.736 119.800 0.116 0.000 2.167 400 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 400 Q C 2.016 178.070 176.000 0.091 0.000 0.970 400 Q CA 1.336 57.205 55.803 0.109 0.000 0.855 400 Q CB -0.063 28.717 28.738 0.070 0.000 0.911 400 Q HN 0.504 nan 8.270 nan 0.000 0.438 401 E N 0.438 120.684 120.200 0.077 0.000 2.204 401 E HA -0.103 4.248 4.350 0.001 0.000 0.194 401 E C 1.357 177.991 176.600 0.057 0.000 0.989 401 E CA 0.586 57.017 56.400 0.052 0.000 0.824 401 E CB 0.098 29.819 29.700 0.036 0.000 0.756 401 E HN 0.315 nan 8.360 nan 0.000 0.477 402 L N -0.707 120.581 121.223 0.108 0.000 2.599 402 L HA 0.125 4.465 4.340 0.001 0.000 0.230 402 L C 1.476 178.353 176.870 0.012 0.000 1.141 402 L CA 0.445 55.350 54.840 0.108 0.000 0.877 402 L CB 0.025 42.235 42.059 0.252 0.000 1.009 402 L HN 0.340 nan 8.230 nan 0.000 0.447 403 G N -1.639 107.166 108.800 0.009 0.000 2.213 403 G HA2 -0.307 3.654 3.960 0.001 0.000 0.236 403 G HA3 -0.307 3.654 3.960 0.001 0.000 0.236 403 G C 0.115 174.942 174.900 -0.122 0.000 0.991 403 G CA -0.467 44.580 45.100 -0.088 0.000 0.629 403 G HN 0.224 nan 8.290 nan 0.000 0.517 404 Y N 2.728 123.029 120.300 0.003 0.000 2.597 404 Y HA 0.385 4.935 4.550 0.001 0.000 0.336 404 Y C 1.548 177.452 175.900 0.006 0.000 1.216 404 Y CA 0.459 58.562 58.100 0.005 0.000 1.463 404 Y CB 0.670 39.134 38.460 0.006 0.000 1.303 404 Y HN 0.418 nan 8.280 nan 0.000 0.576 405 S N 0.611 116.401 115.700 0.149 0.000 2.645 405 S HA 0.114 4.585 4.470 0.001 0.000 0.266 405 S C 0.630 175.286 174.600 0.093 0.000 1.258 405 S CA -0.736 57.516 58.200 0.087 0.000 0.990 405 S CB 1.002 64.235 63.200 0.055 0.000 0.967 405 S HN 0.655 nan 8.310 nan 0.000 0.556 406 D N 0.892 121.329 120.400 0.061 0.000 2.158 406 D HA -0.106 4.535 4.640 0.001 0.000 0.197 406 D C 1.183 177.510 176.300 0.044 0.000 0.995 406 D CA 1.520 55.549 54.000 0.048 0.000 0.846 406 D CB -0.440 40.381 40.800 0.035 0.000 0.941 406 D HN 0.614 nan 8.370 nan 0.000 0.456 407 D N 0.340 120.767 120.400 0.045 0.000 2.183 407 D HA -0.071 4.570 4.640 0.001 0.000 0.203 407 D C 1.955 178.286 176.300 0.052 0.000 0.969 407 D CA 0.556 54.580 54.000 0.041 0.000 0.842 407 D CB -0.150 40.672 40.800 0.037 0.000 0.957 407 D HN 0.341 nan 8.370 nan 0.000 0.484 408 E N 0.132 120.379 120.200 0.079 0.000 2.051 408 E HA -0.111 4.240 4.350 0.001 0.000 0.192 408 E C 2.248 178.887 176.600 0.065 0.000 0.991 408 E CA 0.548 57.014 56.400 0.109 0.000 0.799 408 E CB -0.009 29.826 29.700 0.223 0.000 0.748 408 E HN 0.273 nan 8.360 nan 0.000 0.449 409 I N 0.971 121.571 120.570 0.051 0.000 2.163 409 I HA -0.296 3.875 4.170 0.001 0.000 0.243 409 I C 2.527 178.641 176.117 -0.006 0.000 1.085 409 I CA 1.089 62.384 61.300 -0.007 0.000 1.347 409 I CB -0.324 37.680 38.000 0.006 0.000 1.044 409 I HN 0.107 nan 8.210 nan 0.000 0.408 410 A N 0.624 123.452 122.820 0.014 0.000 1.902 410 A HA -0.135 4.186 4.320 0.001 0.000 0.217 410 A C 2.530 180.124 177.584 0.016 0.000 1.181 410 A CA 1.798 53.843 52.037 0.013 0.000 0.623 410 A CB -0.801 18.210 19.000 0.018 0.000 0.818 410 A HN 0.440 nan 8.150 nan 0.000 0.443 411 A N -0.314 122.519 122.820 0.023 0.000 1.902 411 A HA -0.115 4.206 4.320 0.001 0.000 0.217 411 A C 2.248 179.846 177.584 0.024 0.000 1.181 411 A CA 1.811 53.864 52.037 0.026 0.000 0.623 411 A CB -0.574 18.446 19.000 0.034 0.000 0.818 411 A HN 0.537 nan 8.150 nan 0.000 0.443 412 M N -0.570 119.036 119.600 0.010 0.000 2.159 412 M HA -0.170 4.311 4.480 0.001 0.000 0.263 412 M C 2.065 178.377 176.300 0.020 0.000 1.063 412 M CA 1.759 57.059 55.300 0.000 0.000 1.110 412 M CB -0.375 32.189 32.600 -0.060 0.000 1.374 412 M HN 0.310 nan 8.290 nan 0.000 0.411 413 K N -0.103 120.301 120.400 0.007 0.000 2.057 413 K HA -0.184 4.137 4.320 0.001 0.000 0.206 413 K C 2.117 178.759 176.600 0.070 0.000 1.050 413 K CA 1.305 57.606 56.287 0.024 0.000 0.935 413 K CB -0.209 32.291 32.500 -0.000 0.000 0.715 413 K HN 0.163 nan 8.250 nan 0.000 0.439 414 Q N 1.636 121.462 119.800 0.044 0.000 2.030 414 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 414 Q C 1.666 177.693 176.000 0.045 0.000 0.986 414 Q CA 1.827 57.653 55.803 0.039 0.000 0.843 414 Q CB -0.172 28.581 28.738 0.025 0.000 0.904 414 Q HN 0.185 nan 8.270 nan 0.000 0.420 415 N N -0.588 118.140 118.700 0.048 0.000 2.149 415 N HA -0.191 4.550 4.740 0.001 0.000 0.188 415 N C 1.538 177.076 175.510 0.047 0.000 1.019 415 N CA 1.597 54.671 53.050 0.040 0.000 0.857 415 N CB -0.547 37.966 38.487 0.042 0.000 0.997 415 N HN 0.515 nan 8.380 nan 0.000 0.426 416 H N 0.091 119.156 119.070 -0.009 0.000 2.357 416 H HA 0.133 4.690 4.556 0.001 0.000 0.301 416 H C 1.781 177.103 175.328 -0.010 0.000 1.082 416 H CA 1.831 57.873 56.048 -0.010 0.000 1.342 416 H CB -0.152 29.602 29.762 -0.014 0.000 1.389 416 H HN 0.213 nan 8.280 nan 0.000 0.511 417 A N 0.382 123.237 122.820 0.059 0.000 1.969 417 A HA -0.047 4.274 4.320 0.001 0.000 0.218 417 A C 2.371 179.926 177.584 -0.047 0.000 1.169 417 A CA 1.360 53.402 52.037 0.008 0.000 0.635 417 A CB -0.601 18.426 19.000 0.045 0.000 0.810 417 A HN 0.534 nan 8.150 nan 0.000 0.445 418 I N -0.291 120.258 120.570 -0.035 0.000 2.928 418 I HA -0.000 4.171 4.170 0.001 0.000 0.266 418 I C 1.729 177.812 176.117 -0.057 0.000 1.234 418 I CA 0.481 61.761 61.300 -0.034 0.000 1.483 418 I CB -0.402 37.590 38.000 -0.013 0.000 1.097 418 I HN 0.539 nan 8.210 nan 0.000 0.455 419 E N 0.000 120.140 120.200 -0.099 0.000 2.725 419 E HA 0.000 4.351 4.350 0.001 0.000 0.291 419 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 419 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440