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 3ai1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 4.920 125.325 120.400 0.008 0.000 2.339 2 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 2 D C 0.818 177.119 176.300 0.002 0.000 1.214 2 D CA -0.075 53.926 54.000 0.003 0.000 0.877 2 D CB 0.942 41.742 40.800 -0.001 0.000 1.111 2 D HN 0.633 nan 8.370 nan 0.000 0.478 3 M N 2.693 122.292 119.600 -0.001 0.000 2.492 3 M HA 0.125 4.605 4.480 -0.000 0.000 0.262 3 M C 1.510 177.797 176.300 -0.021 0.000 1.090 3 M CA 0.782 56.077 55.300 -0.009 0.000 1.110 3 M CB -0.996 31.601 32.600 -0.006 0.000 1.407 3 M HN 0.732 nan 8.290 nan 0.000 0.470 4 G N 1.273 110.062 108.800 -0.018 0.000 2.249 4 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 4 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 4 G C 0.742 175.627 174.900 -0.025 0.000 1.036 4 G CA 0.356 45.443 45.100 -0.022 0.000 0.824 4 G HN 0.525 nan 8.290 nan 0.000 0.504 5 I N 0.014 120.573 120.570 -0.019 0.000 3.941 5 I HA 0.139 4.309 4.170 -0.000 0.000 0.321 5 I C 1.727 177.813 176.117 -0.052 0.000 1.284 5 I CA 0.331 61.623 61.300 -0.013 0.000 1.226 5 I CB 0.381 38.411 38.000 0.051 0.000 1.045 5 I HN 0.297 nan 8.210 nan 0.000 0.420 6 S N 0.922 116.588 115.700 -0.057 0.000 2.575 6 S HA 0.139 4.609 4.470 -0.000 0.000 0.295 6 S C 1.317 175.836 174.600 -0.136 0.000 1.267 6 S CA 1.134 59.279 58.200 -0.092 0.000 1.074 6 S CB 0.112 63.278 63.200 -0.057 0.000 0.829 6 S HN 0.738 nan 8.310 nan 0.000 0.497 7 G N 3.631 112.271 108.800 -0.267 0.000 2.205 7 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 7 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 7 G C 0.117 174.870 174.900 -0.244 0.000 0.980 7 G CA 0.587 45.493 45.100 -0.323 0.000 0.632 7 G HN 0.717 nan 8.290 nan 0.000 0.533 8 K N 0.159 120.435 120.400 -0.206 0.000 2.258 8 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 8 K C 0.451 176.915 176.600 -0.227 0.000 1.007 8 K CA -0.137 56.052 56.287 -0.164 0.000 0.941 8 K CB 1.194 33.611 32.500 -0.137 0.000 0.966 8 K HN 0.177 nan 8.250 nan 0.000 0.480 9 V N 2.542 122.313 119.914 -0.238 0.000 2.350 9 V HA 0.526 4.646 4.120 -0.000 0.000 0.276 9 V C -0.404 175.479 176.094 -0.352 0.000 1.028 9 V CA -0.976 61.102 62.300 -0.369 0.000 0.860 9 V CB 1.030 32.571 31.823 -0.471 0.000 0.990 9 V HN 0.769 nan 8.190 nan 0.000 0.453 10 A N 4.907 127.488 122.820 -0.399 0.000 2.273 10 A HA 0.720 5.040 4.320 -0.000 0.000 0.315 10 A C -0.549 176.841 177.584 -0.324 0.000 1.256 10 A CA -0.529 51.222 52.037 -0.477 0.000 0.851 10 A CB 1.460 19.958 19.000 -0.837 0.000 1.172 10 A HN 0.919 nan 8.150 nan 0.000 0.508 11 V N 5.018 124.785 119.914 -0.244 0.000 2.370 11 V HA 0.696 4.816 4.120 -0.000 0.000 0.279 11 V C -0.853 175.173 176.094 -0.113 0.000 1.029 11 V CA -0.423 61.794 62.300 -0.138 0.000 0.870 11 V CB 0.577 32.351 31.823 -0.083 0.000 0.984 11 V HN 0.636 nan 8.190 nan 0.000 0.451 12 I N 6.567 127.094 120.570 -0.072 0.000 2.447 12 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 12 I C 0.457 176.561 176.117 -0.022 0.000 1.023 12 I CA -0.291 60.984 61.300 -0.042 0.000 1.083 12 I CB 2.309 40.297 38.000 -0.020 0.000 1.245 12 I HN 0.759 nan 8.210 nan 0.000 0.434 13 T N 1.600 116.145 114.554 -0.016 0.000 2.899 13 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 13 T C 1.004 175.702 174.700 -0.004 0.000 1.004 13 T CA 0.025 62.120 62.100 -0.008 0.000 1.043 13 T CB 1.487 70.352 68.868 -0.006 0.000 1.013 13 T HN 1.149 nan 8.240 nan 0.000 0.518 14 G N 1.103 109.904 108.800 0.000 0.000 2.273 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 14 G C 0.468 175.370 174.900 0.004 0.000 1.047 14 G CA 0.411 45.516 45.100 0.008 0.000 0.869 14 G HN 1.687 nan 8.290 nan 0.000 0.502 15 S N -1.131 114.570 115.700 0.002 0.000 2.575 15 S HA 0.372 4.842 4.470 -0.000 0.000 0.237 15 S C 2.003 176.613 174.600 0.015 0.000 0.975 15 S CA 0.885 59.088 58.200 0.006 0.000 0.960 15 S CB 0.575 63.779 63.200 0.007 0.000 0.822 15 S HN 1.366 nan 8.310 nan 0.000 0.472 16 S N 1.474 117.181 115.700 0.011 0.000 2.428 16 S HA 0.134 4.604 4.470 -0.000 0.000 0.230 16 S C 0.869 175.479 174.600 0.018 0.000 1.014 16 S CA 0.467 58.673 58.200 0.010 0.000 0.957 16 S CB -0.459 62.737 63.200 -0.006 0.000 0.784 16 S HN 0.866 nan 8.310 nan 0.000 0.499 17 S N -1.636 114.076 115.700 0.019 0.000 2.643 17 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 17 S C 0.502 175.121 174.600 0.031 0.000 1.166 17 S CA -0.435 57.780 58.200 0.026 0.000 0.815 17 S CB 0.749 63.961 63.200 0.020 0.000 1.139 17 S HN 1.555 nan 8.310 nan 0.000 0.472 18 G N 1.154 109.979 108.800 0.041 0.000 2.574 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.286 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.286 18 G C 0.674 175.601 174.900 0.045 0.000 1.212 18 G CA 0.343 45.476 45.100 0.056 0.000 0.979 18 G HN 1.207 nan 8.290 nan 0.000 0.557 19 I N 1.733 122.332 120.570 0.049 0.000 2.163 19 I HA -0.114 4.056 4.170 -0.000 0.000 0.243 19 I C 3.136 179.216 176.117 -0.061 0.000 1.085 19 I CA 2.053 63.359 61.300 0.010 0.000 1.347 19 I CB -0.824 37.196 38.000 0.033 0.000 1.044 19 I HN 0.670 nan 8.210 nan 0.000 0.408 20 G N 1.036 109.810 108.800 -0.043 0.000 2.446 20 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 20 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 20 G C 1.632 176.512 174.900 -0.033 0.000 1.168 20 G CA 0.790 45.855 45.100 -0.058 0.000 0.771 20 G HN 0.254 nan 8.290 nan 0.000 0.551 21 L N 1.428 122.651 121.223 0.000 0.000 2.017 21 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 21 L C 3.090 179.973 176.870 0.023 0.000 1.073 21 L CA 2.217 57.073 54.840 0.025 0.000 0.745 21 L CB -0.893 41.192 42.059 0.042 0.000 0.894 21 L HN 0.243 nan 8.230 nan 0.000 0.432 22 A N -0.374 122.453 122.820 0.010 0.000 1.940 22 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 22 A C 2.287 179.842 177.584 -0.048 0.000 1.176 22 A CA 2.144 54.183 52.037 0.003 0.000 0.631 22 A CB -0.913 18.097 19.000 0.016 0.000 0.814 22 A HN 0.531 nan 8.150 nan 0.000 0.446 23 I N -0.318 120.192 120.570 -0.099 0.000 2.179 23 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 23 I C 2.986 179.100 176.117 -0.005 0.000 1.088 23 I CA 1.139 62.349 61.300 -0.150 0.000 1.357 23 I CB -0.324 37.498 38.000 -0.295 0.000 1.051 23 I HN 0.359 nan 8.210 nan 0.000 0.409 24 A N 0.240 123.097 122.820 0.061 0.000 1.902 24 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 24 A C 2.226 179.830 177.584 0.034 0.000 1.181 24 A CA 1.686 53.795 52.037 0.120 0.000 0.623 24 A CB -0.592 18.453 19.000 0.075 0.000 0.818 24 A HN 0.451 nan 8.150 nan 0.000 0.443 25 E N -0.725 119.465 120.200 -0.018 0.000 2.077 25 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 25 E C 2.179 178.580 176.600 -0.332 0.000 0.989 25 E CA 0.850 57.171 56.400 -0.131 0.000 0.800 25 E CB -0.408 29.328 29.700 0.060 0.000 0.746 25 E HN 0.625 nan 8.360 nan 0.000 0.452 26 G N 0.723 109.387 108.800 -0.227 0.000 2.440 26 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 26 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 26 G C 1.336 176.024 174.900 -0.352 0.000 1.154 26 G CA 0.584 45.502 45.100 -0.303 0.000 0.767 26 G HN 0.166 nan 8.290 nan 0.000 0.552 27 F N 1.474 121.325 119.950 -0.165 0.000 2.186 27 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 27 F C 3.071 178.737 175.800 -0.223 0.000 1.090 27 F CA 0.689 58.596 58.000 -0.155 0.000 1.307 27 F CB -0.042 38.889 39.000 -0.114 0.000 1.019 27 F HN 0.237 nan 8.300 nan 0.000 0.489 28 A N 0.505 123.233 122.820 -0.153 0.000 1.902 28 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 28 A C 2.115 179.431 177.584 -0.447 0.000 1.181 28 A CA 1.723 53.582 52.037 -0.297 0.000 0.623 28 A CB -0.606 18.157 19.000 -0.395 0.000 0.818 28 A HN 0.339 nan 8.150 nan 0.000 0.443 29 K N -0.131 119.845 120.400 -0.707 0.000 2.063 29 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 29 K C 1.205 177.720 176.600 -0.141 0.000 1.048 29 K CA 1.374 57.417 56.287 -0.406 0.000 0.928 29 K CB -0.103 32.210 32.500 -0.313 0.000 0.713 29 K HN 0.328 nan 8.250 nan 0.000 0.442 30 E N -0.273 119.850 120.200 -0.128 0.000 2.463 30 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 30 E C 0.887 177.460 176.600 -0.045 0.000 1.083 30 E CA 0.511 56.876 56.400 -0.057 0.000 0.872 30 E CB 0.488 30.166 29.700 -0.036 0.000 0.966 30 E HN 0.529 nan 8.360 nan 0.000 0.491 31 G N 1.033 109.798 108.800 -0.058 0.000 2.159 31 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 31 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 31 G C 0.544 175.345 174.900 -0.164 0.000 0.977 31 G CA 0.216 45.271 45.100 -0.075 0.000 0.652 31 G HN 0.516 nan 8.290 nan 0.000 0.531 32 A N 0.831 123.580 122.820 -0.118 0.000 2.440 32 A HA 0.572 4.892 4.320 -0.000 0.000 0.251 32 A C 0.613 178.086 177.584 -0.185 0.000 1.089 32 A CA -0.247 51.684 52.037 -0.177 0.000 0.779 32 A CB 0.142 19.102 19.000 -0.065 0.000 1.022 32 A HN 0.453 nan 8.150 nan 0.000 0.492 33 H N 0.756 119.743 119.070 -0.138 0.000 2.629 33 H HA 0.397 4.952 4.556 -0.000 0.000 0.357 33 H C -0.487 174.678 175.328 -0.272 0.000 1.121 33 H CA 0.140 56.076 56.048 -0.187 0.000 1.406 33 H CB 0.734 30.305 29.762 -0.319 0.000 1.456 33 H HN 0.493 nan 8.280 nan 0.000 0.579 34 I N 2.357 122.908 120.570 -0.031 0.000 2.466 34 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 34 I C -0.459 175.652 176.117 -0.011 0.000 1.026 34 I CA -0.716 60.549 61.300 -0.059 0.000 1.078 34 I CB 2.028 40.038 38.000 0.015 0.000 1.249 34 I HN 0.148 nan 8.210 nan 0.000 0.429 35 V N 7.402 127.285 119.914 -0.052 0.000 2.318 35 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 35 V C 0.134 176.238 176.094 0.016 0.000 1.030 35 V CA -0.482 61.838 62.300 0.032 0.000 0.844 35 V CB 0.966 32.811 31.823 0.037 0.000 1.015 35 V HN 0.464 nan 8.190 nan 0.000 0.460 36 L N 5.774 127.023 121.223 0.044 0.000 2.290 36 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 36 L C -0.432 176.454 176.870 0.026 0.000 1.078 36 L CA -0.383 54.477 54.840 0.033 0.000 0.815 36 L CB 1.495 43.583 42.059 0.048 0.000 1.162 36 L HN 0.351 nan 8.230 nan 0.000 0.435 37 V N 2.880 122.801 119.914 0.011 0.000 2.487 37 V HA 0.906 5.026 4.120 -0.000 0.000 0.298 37 V C -0.064 176.029 176.094 -0.003 0.000 1.028 37 V CA -0.385 61.917 62.300 0.004 0.000 0.860 37 V CB 1.473 33.295 31.823 -0.002 0.000 0.991 37 V HN 0.943 nan 8.190 nan 0.000 0.427 38 A N 4.344 127.160 122.820 -0.008 0.000 2.566 38 A HA 0.695 5.014 4.320 -0.000 0.000 0.290 38 A C 0.184 177.755 177.584 -0.022 0.000 1.071 38 A CA -0.622 51.407 52.037 -0.014 0.000 0.658 38 A CB 1.351 20.343 19.000 -0.013 0.000 1.285 38 A HN 0.632 nan 8.150 nan 0.000 0.427 39 R N -0.331 120.156 120.500 -0.022 0.000 2.100 39 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 39 R C 0.156 176.433 176.300 -0.039 0.000 1.091 39 R CA 0.763 56.849 56.100 -0.025 0.000 0.986 39 R CB 0.025 30.316 30.300 -0.015 0.000 0.888 39 R HN 0.731 nan 8.270 nan 0.000 0.444 40 Q N 1.242 121.015 119.800 -0.044 0.000 2.344 40 Q HA 0.067 4.407 4.340 -0.000 0.000 0.253 40 Q C 0.954 176.888 176.000 -0.109 0.000 1.050 40 Q CA -0.476 55.290 55.803 -0.062 0.000 0.912 40 Q CB 1.571 30.280 28.738 -0.048 0.000 1.258 40 Q HN 0.057 nan 8.270 nan 0.000 0.443 41 V N 2.712 122.541 119.914 -0.142 0.000 2.295 41 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 41 V C 1.617 177.423 176.094 -0.481 0.000 1.049 41 V CA 2.378 64.518 62.300 -0.267 0.000 1.024 41 V CB -0.360 31.348 31.823 -0.193 0.000 0.648 41 V HN 0.815 nan 8.190 nan 0.000 0.447 42 D N -0.303 119.926 120.400 -0.285 0.000 2.117 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 42 D C 2.408 178.633 176.300 -0.125 0.000 0.987 42 D CA 1.205 55.083 54.000 -0.203 0.000 0.829 42 D CB -0.122 40.643 40.800 -0.059 0.000 0.961 42 D HN 0.182 nan 8.370 nan 0.000 0.460 43 R N -0.551 119.893 120.500 -0.092 0.000 2.148 43 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 43 R C 2.038 178.320 176.300 -0.030 0.000 1.103 43 R CA 0.364 56.440 56.100 -0.039 0.000 0.983 43 R CB -0.263 30.020 30.300 -0.029 0.000 0.874 43 R HN 0.267 nan 8.270 nan 0.000 0.451 44 L N 0.412 121.582 121.223 -0.087 0.000 2.046 44 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 44 L C 2.066 178.971 176.870 0.058 0.000 1.077 44 L CA 1.895 56.709 54.840 -0.042 0.000 0.747 44 L CB -0.719 41.285 42.059 -0.091 0.000 0.896 44 L HN 0.191 nan 8.230 nan 0.000 0.432 45 H N -0.238 118.844 119.070 0.019 0.000 2.290 45 H HA -0.144 4.412 4.556 0.000 0.000 0.298 45 H C 2.188 177.530 175.328 0.022 0.000 1.087 45 H CA 1.599 57.658 56.048 0.019 0.000 1.291 45 H CB -0.354 29.415 29.762 0.013 0.000 1.369 45 H HN 0.439 nan 8.280 nan 0.000 0.492 46 E N 0.282 120.570 120.200 0.146 0.000 2.065 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.201 46 E C 2.389 179.036 176.600 0.078 0.000 1.016 46 E CA 1.361 57.812 56.400 0.085 0.000 0.818 46 E CB -0.102 29.630 29.700 0.053 0.000 0.749 46 E HN 0.457 nan 8.360 nan 0.000 0.453 47 A N 1.089 123.954 122.820 0.075 0.000 1.877 47 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 47 A C 2.379 180.020 177.584 0.095 0.000 1.186 47 A CA 1.824 53.907 52.037 0.077 0.000 0.620 47 A CB -0.796 18.242 19.000 0.064 0.000 0.822 47 A HN 0.330 nan 8.150 nan 0.000 0.443 48 A N -0.303 122.578 122.820 0.102 0.000 1.883 48 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 48 A C 2.299 179.941 177.584 0.096 0.000 1.186 48 A CA 1.940 54.041 52.037 0.106 0.000 0.624 48 A CB -0.557 18.512 19.000 0.115 0.000 0.822 48 A HN 0.558 nan 8.150 nan 0.000 0.444 49 R N -0.719 119.829 120.500 0.080 0.000 2.081 49 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 49 R C 2.462 178.794 176.300 0.053 0.000 1.131 49 R CA 1.667 57.801 56.100 0.056 0.000 0.960 49 R CB -0.395 29.930 30.300 0.042 0.000 0.856 49 R HN 0.481 nan 8.270 nan 0.000 0.436 50 S N 0.458 116.194 115.700 0.060 0.000 2.383 50 S HA -0.079 4.390 4.470 -0.000 0.000 0.229 50 S C 1.930 176.574 174.600 0.074 0.000 1.030 50 S CA 1.095 59.323 58.200 0.048 0.000 1.002 50 S CB -0.128 63.106 63.200 0.058 0.000 0.829 50 S HN 0.329 nan 8.310 nan 0.000 0.467 51 L N 0.730 122.041 121.223 0.147 0.000 2.027 51 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 51 L C 2.626 179.629 176.870 0.221 0.000 1.074 51 L CA 1.349 56.350 54.840 0.268 0.000 0.745 51 L CB -0.478 41.724 42.059 0.238 0.000 0.898 51 L HN 0.245 nan 8.230 nan 0.000 0.433 52 K N 0.216 120.698 120.400 0.137 0.000 2.009 52 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 52 K C 1.983 178.617 176.600 0.056 0.000 1.049 52 K CA 1.792 58.141 56.287 0.103 0.000 0.929 52 K CB -0.161 32.383 32.500 0.073 0.000 0.714 52 K HN 0.354 nan 8.250 nan 0.000 0.440 53 E N 0.292 120.500 120.200 0.013 0.000 2.208 53 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 53 E C 1.659 178.192 176.600 -0.111 0.000 0.988 53 E CA 0.845 57.225 56.400 -0.034 0.000 0.828 53 E CB 0.225 29.905 29.700 -0.032 0.000 0.763 53 E HN 0.224 nan 8.360 nan 0.000 0.478 54 K N -0.815 119.453 120.400 -0.220 0.000 2.308 54 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 54 K C 0.792 176.995 176.600 -0.661 0.000 1.049 54 K CA 0.514 56.470 56.287 -0.550 0.000 0.991 54 K CB 0.473 32.419 32.500 -0.923 0.000 0.836 54 K HN 0.044 nan 8.250 nan 0.000 0.500 55 F N -1.000 118.972 119.950 0.037 0.000 2.834 55 F HA 0.268 4.795 4.527 -0.001 0.000 0.332 55 F C 1.132 176.960 175.800 0.046 0.000 1.056 55 F CA 0.056 58.079 58.000 0.039 0.000 1.178 55 F CB 0.847 39.874 39.000 0.044 0.000 1.037 55 F HN 0.066 nan 8.300 nan 0.000 0.580 56 G N 1.778 110.692 108.800 0.189 0.000 2.160 56 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 56 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 56 G C 0.204 175.205 174.900 0.169 0.000 1.008 56 G CA 0.260 45.444 45.100 0.141 0.000 0.724 56 G HN 0.517 nan 8.290 nan 0.000 0.514 57 V N -3.168 116.870 119.914 0.207 0.000 3.036 57 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 57 V C 0.961 177.196 176.094 0.235 0.000 1.070 57 V CA -1.381 61.060 62.300 0.235 0.000 1.056 57 V CB 0.975 32.919 31.823 0.202 0.000 1.084 57 V HN 0.351 nan 8.190 nan 0.000 0.471 58 R N 0.949 121.638 120.500 0.315 0.000 2.438 58 R HA 0.635 4.975 4.340 -0.000 0.000 0.287 58 R C -1.142 175.286 176.300 0.213 0.000 1.077 58 R CA -0.312 55.898 56.100 0.183 0.000 1.034 58 R CB 1.357 31.657 30.300 0.001 0.000 0.993 58 R HN 0.677 nan 8.270 nan 0.000 0.459 59 V N 4.885 124.905 119.914 0.176 0.000 2.525 59 V HA 0.260 4.380 4.120 -0.000 0.000 0.299 59 V C -0.966 175.227 176.094 0.164 0.000 1.034 59 V CA -0.890 61.510 62.300 0.167 0.000 0.863 59 V CB 1.717 33.619 31.823 0.132 0.000 0.999 59 V HN 0.488 nan 8.190 nan 0.000 0.423 60 L N 4.491 125.838 121.223 0.206 0.000 2.307 60 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 60 L C -0.110 176.832 176.870 0.120 0.000 1.023 60 L CA 0.207 55.145 54.840 0.163 0.000 0.810 60 L CB 1.597 43.804 42.059 0.246 0.000 1.231 60 L HN 0.705 nan 8.230 nan 0.000 0.423 61 E N 4.233 124.489 120.200 0.093 0.000 2.156 61 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 61 E C -1.243 175.396 176.600 0.065 0.000 0.965 61 E CA -0.693 55.759 56.400 0.087 0.000 0.789 61 E CB 2.046 31.819 29.700 0.121 0.000 1.098 61 E HN 0.436 nan 8.360 nan 0.000 0.397 62 V N 2.334 122.277 119.914 0.048 0.000 2.325 62 V HA 0.400 4.520 4.120 -0.000 0.000 0.280 62 V C -0.190 175.912 176.094 0.014 0.000 1.016 62 V CA -0.843 61.476 62.300 0.031 0.000 0.818 62 V CB 1.260 33.100 31.823 0.028 0.000 1.019 62 V HN 0.765 nan 8.190 nan 0.000 0.434 63 A N 5.625 128.450 122.820 0.008 0.000 2.774 63 A HA 0.749 5.068 4.320 -0.000 0.000 0.326 63 A C -0.030 177.547 177.584 -0.012 0.000 1.478 63 A CA -0.241 51.788 52.037 -0.013 0.000 1.099 63 A CB 0.060 19.043 19.000 -0.029 0.000 1.148 63 A HN 1.247 nan 8.150 nan 0.000 0.519 64 V N -1.390 118.517 119.914 -0.013 0.000 3.182 64 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 64 V C -1.164 174.918 176.094 -0.019 0.000 1.240 64 V CA -1.097 61.194 62.300 -0.014 0.000 1.063 64 V CB 2.001 33.818 31.823 -0.011 0.000 1.076 64 V HN 0.400 nan 8.190 nan 0.000 0.446 65 D N 0.517 120.905 120.400 -0.021 0.000 2.373 65 D HA 0.463 5.102 4.640 -0.000 0.000 0.227 65 D C 0.923 177.195 176.300 -0.048 0.000 1.091 65 D CA 0.099 54.081 54.000 -0.030 0.000 0.840 65 D CB 1.701 42.491 40.800 -0.018 0.000 1.060 65 D HN 0.790 nan 8.370 nan 0.000 0.502 66 V N 2.236 122.112 119.914 -0.063 0.000 3.305 66 V HA 0.094 4.214 4.120 -0.000 0.000 0.269 66 V C 1.729 177.752 176.094 -0.119 0.000 1.157 66 V CA 1.160 63.413 62.300 -0.077 0.000 1.157 66 V CB -0.716 31.067 31.823 -0.067 0.000 0.772 66 V HN 0.482 nan 8.190 nan 0.000 0.498 67 A N 1.126 123.857 122.820 -0.148 0.000 2.235 67 A HA 0.243 4.562 4.320 -0.000 0.000 0.208 67 A C 1.262 178.764 177.584 -0.137 0.000 1.172 67 A CA 1.066 52.978 52.037 -0.208 0.000 0.786 67 A CB -0.770 18.044 19.000 -0.311 0.000 0.804 67 A HN 0.789 nan 8.150 nan 0.000 0.479 68 T N -5.341 109.160 114.554 -0.089 0.000 2.893 68 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 68 T C -2.392 172.277 174.700 -0.051 0.000 1.028 68 T CA -1.880 60.187 62.100 -0.056 0.000 0.995 68 T CB 2.062 70.913 68.868 -0.028 0.000 1.051 68 T HN -0.135 nan 8.240 nan 0.000 0.470 69 P HA -0.092 nan 4.420 nan 0.000 0.215 69 P C 1.100 178.385 177.300 -0.024 0.000 1.153 69 P CA 1.153 64.233 63.100 -0.034 0.000 0.853 69 P CB 0.097 31.784 31.700 -0.022 0.000 0.788 70 E N -0.477 119.712 120.200 -0.018 0.000 2.085 70 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 70 E C 2.344 178.935 176.600 -0.015 0.000 0.994 70 E CA 1.625 58.017 56.400 -0.013 0.000 0.801 70 E CB -1.613 28.082 29.700 -0.008 0.000 0.743 70 E HN 0.232 nan 8.360 nan 0.000 0.453 71 G N 0.730 109.518 108.800 -0.020 0.000 2.421 71 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 71 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 71 G C 1.772 176.659 174.900 -0.022 0.000 1.171 71 G CA 0.994 46.081 45.100 -0.021 0.000 0.775 71 G HN 0.197 nan 8.290 nan 0.000 0.543 72 V N 1.418 121.314 119.914 -0.029 0.000 2.295 72 V HA -0.166 3.953 4.120 -0.000 0.000 0.246 72 V C 2.614 178.699 176.094 -0.015 0.000 1.049 72 V CA 2.192 64.476 62.300 -0.027 0.000 1.024 72 V CB -0.482 31.318 31.823 -0.038 0.000 0.648 72 V HN 0.269 nan 8.190 nan 0.000 0.447 73 D N 0.510 120.902 120.400 -0.014 0.000 2.133 73 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 73 D C 2.210 178.508 176.300 -0.003 0.000 0.997 73 D CA 1.824 55.820 54.000 -0.007 0.000 0.840 73 D CB -0.412 40.383 40.800 -0.007 0.000 0.947 73 D HN 0.460 nan 8.370 nan 0.000 0.452 74 A N 0.577 123.395 122.820 -0.004 0.000 1.877 74 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 74 A C 2.582 180.169 177.584 0.005 0.000 1.186 74 A CA 1.497 53.534 52.037 -0.000 0.000 0.620 74 A CB -0.845 18.154 19.000 -0.001 0.000 0.822 74 A HN 0.143 nan 8.150 nan 0.000 0.443 75 V N -0.185 119.731 119.914 0.004 0.000 2.231 75 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 75 V C 2.619 178.725 176.094 0.019 0.000 1.054 75 V CA 2.272 64.579 62.300 0.011 0.000 1.015 75 V CB -1.161 30.663 31.823 0.003 0.000 0.638 75 V HN 0.532 nan 8.190 nan 0.000 0.444 76 V N -0.055 119.866 119.914 0.012 0.000 2.469 76 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 76 V C 2.457 178.563 176.094 0.020 0.000 1.064 76 V CA 2.829 65.139 62.300 0.017 0.000 1.066 76 V CB -0.388 31.441 31.823 0.011 0.000 0.667 76 V HN 0.668 nan 8.190 nan 0.000 0.461 77 E N 0.508 120.716 120.200 0.013 0.000 2.072 77 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 77 E C 2.307 178.911 176.600 0.007 0.000 0.982 77 E CA 1.804 58.209 56.400 0.008 0.000 0.803 77 E CB -0.537 29.164 29.700 0.001 0.000 0.755 77 E HN 0.664 nan 8.360 nan 0.000 0.453 78 S N -0.613 115.095 115.700 0.013 0.000 2.368 78 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 78 S C 1.968 176.590 174.600 0.037 0.000 1.030 78 S CA 1.209 59.417 58.200 0.013 0.000 0.999 78 S CB -0.276 62.940 63.200 0.026 0.000 0.844 78 S HN 0.170 nan 8.310 nan 0.000 0.459 79 V N 1.870 121.832 119.914 0.079 0.000 2.270 79 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 79 V C 2.525 178.691 176.094 0.120 0.000 1.043 79 V CA 1.748 64.142 62.300 0.158 0.000 1.014 79 V CB -0.640 31.254 31.823 0.119 0.000 0.645 79 V HN 0.390 nan 8.190 nan 0.000 0.447 80 R N 0.823 121.358 120.500 0.059 0.000 2.083 80 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 80 R C 2.555 178.860 176.300 0.007 0.000 1.137 80 R CA 2.275 58.397 56.100 0.036 0.000 0.951 80 R CB -0.394 29.918 30.300 0.020 0.000 0.851 80 R HN 0.693 nan 8.270 nan 0.000 0.434 81 S N -0.733 114.954 115.700 -0.021 0.000 2.406 81 S HA -0.009 4.460 4.470 -0.000 0.000 0.228 81 S C 2.055 176.579 174.600 -0.126 0.000 1.020 81 S CA 1.192 59.357 58.200 -0.058 0.000 0.965 81 S CB 0.090 63.257 63.200 -0.055 0.000 0.798 81 S HN 0.230 nan 8.310 nan 0.000 0.488 82 S N 0.855 116.435 115.700 -0.199 0.000 2.371 82 S HA 0.297 4.766 4.470 -0.000 0.000 0.221 82 S C 1.042 175.278 174.600 -0.607 0.000 1.036 82 S CA 0.883 58.785 58.200 -0.498 0.000 0.965 82 S CB -0.295 62.453 63.200 -0.752 0.000 0.845 82 S HN 0.616 nan 8.310 nan 0.000 0.475 83 F N -0.304 119.630 119.950 -0.027 0.000 2.752 83 F HA 0.414 4.941 4.527 0.000 0.000 0.310 83 F C 1.880 177.673 175.800 -0.011 0.000 1.097 83 F CA 0.313 58.300 58.000 -0.022 0.000 1.238 83 F CB 0.259 39.250 39.000 -0.015 0.000 1.061 83 F HN 0.342 nan 8.300 nan 0.000 0.591 84 G N 0.074 108.953 108.800 0.132 0.000 2.399 84 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 84 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 84 G C 0.573 175.520 174.900 0.078 0.000 1.096 84 G CA -0.142 45.006 45.100 0.080 0.000 0.650 84 G HN 0.943 nan 8.290 nan 0.000 0.512 85 G N -0.970 107.894 108.800 0.107 0.000 2.430 85 G HA2 0.780 4.740 3.960 -0.000 0.000 0.300 85 G HA3 0.780 4.740 3.960 -0.000 0.000 0.300 85 G C -0.882 174.045 174.900 0.044 0.000 1.330 85 G CA 0.916 46.055 45.100 0.065 0.000 0.813 85 G HN 1.802 nan 8.290 nan 0.000 0.487 86 A N -0.947 121.870 122.820 -0.005 0.000 2.337 86 A HA 0.759 5.079 4.320 -0.000 0.000 0.331 86 A C 0.054 177.593 177.584 -0.074 0.000 1.137 86 A CA -0.337 51.660 52.037 -0.066 0.000 0.807 86 A CB 1.323 20.278 19.000 -0.075 0.000 1.250 86 A HN 0.464 nan 8.150 nan 0.000 0.468 87 D N 0.082 120.412 120.400 -0.117 0.000 2.423 87 D HA 0.215 4.855 4.640 -0.000 0.000 0.212 87 D C -0.237 175.987 176.300 -0.128 0.000 1.060 87 D CA 1.074 55.011 54.000 -0.106 0.000 0.872 87 D CB 0.635 41.370 40.800 -0.110 0.000 1.012 87 D HN 0.463 nan 8.370 nan 0.000 0.503 88 I N 1.468 121.927 120.570 -0.185 0.000 2.534 88 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 88 I C -1.428 174.566 176.117 -0.204 0.000 1.077 88 I CA -0.904 60.265 61.300 -0.219 0.000 1.051 88 I CB 2.970 40.734 38.000 -0.395 0.000 1.234 88 I HN -0.231 nan 8.210 nan 0.000 0.425 89 L N 8.298 129.439 121.223 -0.137 0.000 2.333 89 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 89 L C -1.195 175.627 176.870 -0.079 0.000 1.004 89 L CA -0.442 54.333 54.840 -0.109 0.000 0.820 89 L CB 1.764 43.774 42.059 -0.081 0.000 1.247 89 L HN 0.312 nan 8.230 nan 0.000 0.416 90 V N 5.326 125.211 119.914 -0.048 0.000 2.376 90 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 90 V C -0.266 175.837 176.094 0.016 0.000 1.015 90 V CA -0.733 61.591 62.300 0.040 0.000 0.834 90 V CB 1.348 33.250 31.823 0.131 0.000 1.001 90 V HN 0.720 nan 8.190 nan 0.000 0.428 91 N N 3.986 122.694 118.700 0.012 0.000 2.555 91 N HA 0.107 4.847 4.740 -0.000 0.000 0.244 91 N C 0.622 176.190 175.510 0.097 0.000 1.114 91 N CA 0.084 53.162 53.050 0.047 0.000 0.963 91 N CB 0.918 39.455 38.487 0.084 0.000 1.276 91 N HN 0.747 nan 8.380 nan 0.000 0.510 92 N N 1.243 119.978 118.700 0.059 0.000 2.273 92 N HA 0.057 4.797 4.740 -0.000 0.000 0.192 92 N C 0.056 175.609 175.510 0.072 0.000 1.132 92 N CA -0.259 52.825 53.050 0.057 0.000 0.887 92 N CB 0.430 38.899 38.487 -0.029 0.000 1.048 92 N HN 0.406 nan 8.380 nan 0.000 0.490 93 A N -0.009 122.846 122.820 0.059 0.000 2.520 93 A HA 0.558 4.878 4.320 -0.000 0.000 0.245 93 A C 0.721 178.381 177.584 0.127 0.000 1.072 93 A CA 0.736 52.808 52.037 0.058 0.000 0.761 93 A CB -0.489 18.516 19.000 0.008 0.000 1.004 93 A HN 0.477 nan 8.150 nan 0.000 0.499 94 G N -0.462 108.430 108.800 0.153 0.000 2.321 94 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 94 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 94 G C -0.794 174.301 174.900 0.326 0.000 1.385 94 G CA 0.215 45.514 45.100 0.331 0.000 0.856 94 G HN 1.581 nan 8.290 nan 0.000 0.584 95 T N -1.429 113.439 114.554 0.524 0.000 2.885 95 T HA 0.687 5.036 4.350 -0.000 0.000 0.322 95 T C 0.677 175.685 174.700 0.512 0.000 1.387 95 T CA 0.822 63.141 62.100 0.365 0.000 1.041 95 T CB 1.160 70.159 68.868 0.218 0.000 1.287 95 T HN 1.910 nan 8.240 nan 0.000 0.491 96 G N 1.777 110.632 108.800 0.092 0.000 2.699 96 G HA2 0.491 4.451 3.960 -0.000 0.000 0.246 96 G HA3 0.491 4.451 3.960 -0.000 0.000 0.246 96 G C 0.244 175.167 174.900 0.037 0.000 1.219 96 G CA 0.269 45.193 45.100 -0.293 0.000 0.866 96 G HN 1.190 nan 8.290 nan 0.000 0.572 97 S N -1.100 114.498 115.700 -0.170 0.000 2.806 97 S HA 0.702 5.171 4.470 -0.000 0.000 0.315 97 S C -0.574 173.951 174.600 -0.126 0.000 1.127 97 S CA -0.862 57.236 58.200 -0.170 0.000 0.918 97 S CB 2.309 65.158 63.200 -0.585 0.000 1.240 97 S HN 0.791 nan 8.310 nan 0.000 0.552 98 N N 1.035 119.666 118.700 -0.116 0.000 3.112 98 N HA 0.256 4.996 4.740 -0.000 0.000 0.231 98 N C -1.642 173.824 175.510 -0.073 0.000 1.385 98 N CA -0.153 52.864 53.050 -0.055 0.000 0.790 98 N CB 0.839 39.292 38.487 -0.056 0.000 1.563 98 N HN 0.907 nan 8.380 nan 0.000 0.613 99 E N 0.081 120.235 120.200 -0.077 0.000 2.427 99 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 99 E C -1.478 175.118 176.600 -0.007 0.000 1.120 99 E CA -0.673 55.697 56.400 -0.050 0.000 0.869 99 E CB 0.240 29.882 29.700 -0.098 0.000 1.393 99 E HN 0.267 nan 8.360 nan 0.000 0.443 100 T N -1.577 113.004 114.554 0.045 0.000 2.918 100 T HA 0.575 4.925 4.350 -0.000 0.000 0.286 100 T C 1.513 176.287 174.700 0.124 0.000 1.026 100 T CA -0.736 61.422 62.100 0.097 0.000 1.031 100 T CB 0.870 69.810 68.868 0.119 0.000 1.046 100 T HN 0.469 nan 8.240 nan 0.000 0.479 101 I N 0.900 121.579 120.570 0.182 0.000 2.286 101 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 101 I C 2.373 178.628 176.117 0.229 0.000 1.115 101 I CA 1.096 62.575 61.300 0.299 0.000 1.392 101 I CB -0.293 37.884 38.000 0.295 0.000 1.065 101 I HN 0.572 nan 8.210 nan 0.000 0.418 102 M N -0.233 119.458 119.600 0.152 0.000 2.279 102 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 102 M C 1.658 178.023 176.300 0.108 0.000 1.062 102 M CA 1.727 57.094 55.300 0.113 0.000 1.099 102 M CB -0.979 31.674 32.600 0.089 0.000 1.394 102 M HN 0.297 nan 8.290 nan 0.000 0.426 103 E N -0.768 119.500 120.200 0.113 0.000 2.539 103 E HA 0.312 4.662 4.350 -0.000 0.000 0.215 103 E C 0.178 176.838 176.600 0.100 0.000 0.965 103 E CA -0.241 56.214 56.400 0.092 0.000 1.019 103 E CB 0.628 30.371 29.700 0.071 0.000 1.059 103 E HN 0.287 nan 8.360 nan 0.000 0.496 104 A N 1.532 124.435 122.820 0.138 0.000 2.388 104 A HA 0.621 4.941 4.320 -0.000 0.000 0.257 104 A C 0.251 177.962 177.584 0.211 0.000 1.095 104 A CA -0.188 51.928 52.037 0.132 0.000 0.791 104 A CB 0.441 19.473 19.000 0.054 0.000 1.029 104 A HN 0.198 nan 8.150 nan 0.000 0.489 105 A N 1.430 124.349 122.820 0.164 0.000 2.322 105 A HA 0.439 4.759 4.320 -0.000 0.000 0.269 105 A C 0.642 178.405 177.584 0.298 0.000 1.094 105 A CA -0.212 51.932 52.037 0.179 0.000 0.807 105 A CB 0.082 19.147 19.000 0.108 0.000 1.047 105 A HN 0.815 nan 8.150 nan 0.000 0.487 106 D N 0.601 121.145 120.400 0.241 0.000 2.149 106 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 106 D C 1.550 178.014 176.300 0.273 0.000 0.990 106 D CA 1.748 55.900 54.000 0.253 0.000 0.839 106 D CB -0.054 40.809 40.800 0.106 0.000 0.948 106 D HN 0.696 nan 8.370 nan 0.000 0.460 107 E N 0.457 120.775 120.200 0.196 0.000 2.118 107 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 107 E C 1.857 178.598 176.600 0.235 0.000 0.992 107 E CA 0.873 57.379 56.400 0.177 0.000 0.804 107 E CB -0.077 29.687 29.700 0.106 0.000 0.741 107 E HN 0.247 nan 8.360 nan 0.000 0.458 108 K N -0.767 119.773 120.400 0.233 0.000 2.062 108 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 108 K C 1.743 178.567 176.600 0.373 0.000 1.051 108 K CA 1.026 57.468 56.287 0.257 0.000 0.941 108 K CB -0.193 32.377 32.500 0.118 0.000 0.719 108 K HN 0.139 nan 8.250 nan 0.000 0.440 109 W N 1.574 123.016 121.300 0.237 0.000 2.335 109 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 109 W C 2.552 179.230 176.519 0.265 0.000 1.213 109 W CA 1.370 58.842 57.345 0.211 0.000 1.274 109 W CB -0.482 29.034 29.460 0.093 0.000 1.148 109 W HN 0.268 nan 8.180 nan 0.000 0.498 110 Q N -0.099 119.974 119.800 0.455 0.000 2.061 110 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 110 Q C 2.052 178.272 176.000 0.367 0.000 0.984 110 Q CA 2.098 58.120 55.803 0.365 0.000 0.846 110 Q CB -1.059 27.837 28.738 0.262 0.000 0.902 110 Q HN 0.351 nan 8.270 nan 0.000 0.421 111 F N -0.530 119.526 119.950 0.177 0.000 2.069 111 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 111 F C 1.580 177.337 175.800 -0.073 0.000 1.113 111 F CA 1.755 59.763 58.000 0.015 0.000 1.214 111 F CB -0.549 38.404 39.000 -0.078 0.000 0.978 111 F HN 0.176 nan 8.300 nan 0.000 0.474 112 Y N -0.679 119.619 120.300 -0.004 0.000 2.242 112 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 112 Y C 2.538 178.361 175.900 -0.128 0.000 1.137 112 Y CA 1.705 59.673 58.100 -0.220 0.000 1.181 112 Y CB -1.000 37.470 38.460 0.016 0.000 0.989 112 Y HN 0.378 nan 8.280 nan 0.000 0.527 113 W N 1.670 123.008 121.300 0.064 0.000 2.338 113 W HA -0.219 4.441 4.660 0.000 0.000 0.304 113 W C 1.373 177.840 176.519 -0.087 0.000 1.212 113 W CA 1.876 59.240 57.345 0.032 0.000 1.264 113 W CB 0.022 29.534 29.460 0.087 0.000 1.142 113 W HN 0.134 nan 8.180 nan 0.000 0.512 114 E N 0.641 120.726 120.200 -0.192 0.000 2.106 114 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 114 E C 2.287 178.623 176.600 -0.441 0.000 0.984 114 E CA 1.006 57.199 56.400 -0.346 0.000 0.806 114 E CB -0.781 28.797 29.700 -0.203 0.000 0.750 114 E HN 0.397 nan 8.360 nan 0.000 0.458 115 L N -0.095 120.787 121.223 -0.568 0.000 2.068 115 L HA -0.136 4.203 4.340 -0.000 0.000 0.204 115 L C 2.115 178.770 176.870 -0.357 0.000 1.076 115 L CA 1.430 55.914 54.840 -0.594 0.000 0.753 115 L CB -0.160 41.307 42.059 -0.986 0.000 0.910 115 L HN 0.220 nan 8.230 nan 0.000 0.439 116 H N -2.405 116.526 119.070 -0.232 0.000 2.465 116 H HA 0.000 4.556 4.556 -0.000 0.000 0.289 116 H C 1.955 177.141 175.328 -0.237 0.000 1.022 116 H CA 0.782 56.735 56.048 -0.158 0.000 1.340 116 H CB 0.755 30.474 29.762 -0.072 0.000 1.437 116 H HN 0.133 nan 8.280 nan 0.000 0.539 117 V N -0.089 119.637 119.914 -0.313 0.000 2.721 117 V HA -0.091 4.029 4.120 -0.000 0.000 0.236 117 V C 1.991 177.641 176.094 -0.741 0.000 1.116 117 V CA 0.523 62.473 62.300 -0.583 0.000 1.148 117 V CB 0.039 31.319 31.823 -0.904 0.000 0.886 117 V HN 0.298 nan 8.190 nan 0.000 0.490 118 M N 0.560 119.663 119.600 -0.828 0.000 2.229 118 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 118 M C 2.338 178.395 176.300 -0.407 0.000 1.063 118 M CA 1.904 56.818 55.300 -0.642 0.000 1.114 118 M CB -1.340 30.913 32.600 -0.578 0.000 1.387 118 M HN 0.419 nan 8.290 nan 0.000 0.420 119 A N 0.435 123.055 122.820 -0.333 0.000 1.858 119 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 119 A C 2.449 179.941 177.584 -0.152 0.000 1.190 119 A CA 2.232 54.146 52.037 -0.205 0.000 0.617 119 A CB -0.999 17.900 19.000 -0.168 0.000 0.827 119 A HN 0.458 nan 8.150 nan 0.000 0.443 120 A N -0.641 122.090 122.820 -0.149 0.000 1.908 120 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 120 A C 2.247 179.772 177.584 -0.099 0.000 1.181 120 A CA 1.882 53.924 52.037 0.009 0.000 0.627 120 A CB -1.000 18.111 19.000 0.184 0.000 0.818 120 A HN 0.409 nan 8.150 nan 0.000 0.445 121 V N -0.207 119.378 119.914 -0.547 0.000 2.295 121 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 121 V C 2.680 178.683 176.094 -0.151 0.000 1.049 121 V CA 2.417 64.394 62.300 -0.539 0.000 1.024 121 V CB -0.761 30.662 31.823 -0.666 0.000 0.648 121 V HN 0.546 nan 8.190 nan 0.000 0.447 122 R N -0.645 119.763 120.500 -0.152 0.000 2.090 122 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 122 R C 2.238 178.522 176.300 -0.026 0.000 1.110 122 R CA 1.055 57.109 56.100 -0.077 0.000 0.973 122 R CB -0.317 29.927 30.300 -0.093 0.000 0.869 122 R HN 0.392 nan 8.270 nan 0.000 0.440 123 L N 0.064 121.277 121.223 -0.017 0.000 2.141 123 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 123 L C 2.520 179.418 176.870 0.047 0.000 1.094 123 L CA 1.021 55.868 54.840 0.011 0.000 0.763 123 L CB -0.387 41.677 42.059 0.009 0.000 0.908 123 L HN 0.238 nan 8.230 nan 0.000 0.437 124 A N -0.023 122.858 122.820 0.103 0.000 1.855 124 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 124 A C 2.393 180.031 177.584 0.090 0.000 1.191 124 A CA 1.234 53.356 52.037 0.140 0.000 0.613 124 A CB -0.454 18.727 19.000 0.302 0.000 0.829 124 A HN 0.248 nan 8.150 nan 0.000 0.442 125 R N -0.901 119.646 120.500 0.079 0.000 2.103 125 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 125 R C 2.318 178.637 176.300 0.031 0.000 1.142 125 R CA 1.428 57.557 56.100 0.049 0.000 0.960 125 R CB -0.644 29.674 30.300 0.031 0.000 0.858 125 R HN 0.565 nan 8.270 nan 0.000 0.439 126 G N 0.344 109.158 108.800 0.023 0.000 2.394 126 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.214 126 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.214 126 G C 1.377 176.286 174.900 0.016 0.000 1.176 126 G CA 0.207 45.316 45.100 0.015 0.000 0.786 126 G HN 0.148 nan 8.290 nan 0.000 0.533 127 L N 0.194 121.428 121.223 0.018 0.000 2.416 127 L HA 0.142 4.482 4.340 -0.000 0.000 0.216 127 L C 2.757 179.634 176.870 0.011 0.000 1.098 127 L CA -0.180 54.667 54.840 0.012 0.000 0.840 127 L CB 0.127 42.188 42.059 0.003 0.000 0.981 127 L HN 0.026 nan 8.230 nan 0.000 0.462 128 V N 0.987 120.913 119.914 0.018 0.000 2.332 128 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 128 V C -0.211 175.888 176.094 0.010 0.000 1.055 128 V CA 2.057 64.365 62.300 0.015 0.000 1.038 128 V CB -1.267 30.571 31.823 0.025 0.000 0.651 128 V HN 0.320 nan 8.190 nan 0.000 0.450 129 P HA -0.132 nan 4.420 nan 0.000 0.215 129 P C 1.744 179.049 177.300 0.009 0.000 1.157 129 P CA 1.933 65.040 63.100 0.010 0.000 0.868 129 P CB -0.366 31.341 31.700 0.012 0.000 0.788 130 G N -0.805 108.001 108.800 0.010 0.000 2.422 130 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 130 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 130 G C 1.580 176.483 174.900 0.006 0.000 1.146 130 G CA 0.903 46.010 45.100 0.012 0.000 0.769 130 G HN 0.216 nan 8.290 nan 0.000 0.547 131 M N -0.104 119.496 119.600 -0.001 0.000 2.099 131 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 131 M C 2.619 178.915 176.300 -0.008 0.000 1.067 131 M CA 1.484 56.778 55.300 -0.010 0.000 1.124 131 M CB -0.134 32.456 32.600 -0.017 0.000 1.353 131 M HN 0.250 nan 8.290 nan 0.000 0.410 132 R N 0.126 120.623 120.500 -0.004 0.000 2.103 132 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 132 R C 1.806 178.105 176.300 -0.001 0.000 1.142 132 R CA 1.849 57.947 56.100 -0.003 0.000 0.960 132 R CB -0.363 29.937 30.300 0.001 0.000 0.858 132 R HN 0.492 nan 8.270 nan 0.000 0.439 133 A N 0.487 123.308 122.820 0.002 0.000 2.067 133 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 133 A C 1.876 179.463 177.584 0.005 0.000 1.156 133 A CA 0.654 52.694 52.037 0.005 0.000 0.683 133 A CB -0.112 18.892 19.000 0.008 0.000 0.808 133 A HN 0.311 nan 8.150 nan 0.000 0.455 134 R N -1.304 119.198 120.500 0.003 0.000 2.310 134 R HA 0.214 4.554 4.340 -0.000 0.000 0.202 134 R C 1.152 177.450 176.300 -0.003 0.000 0.933 134 R CA 0.583 56.684 56.100 0.002 0.000 1.054 134 R CB 0.062 30.363 30.300 0.001 0.000 0.985 134 R HN 0.630 nan 8.270 nan 0.000 0.489 135 G N -0.593 108.204 108.800 -0.005 0.000 2.179 135 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 135 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 135 G C 0.361 175.254 174.900 -0.011 0.000 0.990 135 G CA -0.409 44.687 45.100 -0.006 0.000 0.646 135 G HN 0.748 nan 8.290 nan 0.000 0.517 136 G N -1.894 106.897 108.800 -0.015 0.000 2.331 136 G HA2 0.625 4.585 3.960 -0.000 0.000 0.479 136 G HA3 0.625 4.585 3.960 -0.000 0.000 0.479 136 G C 0.536 175.419 174.900 -0.029 0.000 1.262 136 G CA 1.002 46.090 45.100 -0.020 0.000 1.029 136 G HN 2.514 nan 8.290 nan 0.000 0.487 137 G N -1.840 106.940 108.800 -0.034 0.000 2.344 137 G HA2 0.762 4.722 3.960 -0.000 0.000 0.282 137 G HA3 0.762 4.722 3.960 -0.000 0.000 0.282 137 G C -0.774 174.099 174.900 -0.045 0.000 1.281 137 G CA 1.074 46.147 45.100 -0.045 0.000 0.877 137 G HN 2.520 nan 8.290 nan 0.000 0.494 138 A N -0.519 122.270 122.820 -0.052 0.000 2.393 138 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 138 A C -0.806 176.749 177.584 -0.048 0.000 1.050 138 A CA -0.526 51.486 52.037 -0.041 0.000 0.724 138 A CB 1.050 20.034 19.000 -0.027 0.000 1.248 138 A HN 0.929 nan 8.150 nan 0.000 0.424 139 I N 2.962 123.504 120.570 -0.048 0.000 2.509 139 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 139 I C -0.849 175.208 176.117 -0.101 0.000 1.020 139 I CA -0.603 60.642 61.300 -0.092 0.000 1.088 139 I CB 1.819 39.755 38.000 -0.106 0.000 1.267 139 I HN 0.415 nan 8.210 nan 0.000 0.430 140 I N 4.748 125.239 120.570 -0.132 0.000 2.498 140 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 140 I C -0.807 175.189 176.117 -0.202 0.000 1.032 140 I CA -0.655 60.607 61.300 -0.063 0.000 1.073 140 I CB 1.802 39.884 38.000 0.137 0.000 1.251 140 I HN 0.569 nan 8.210 nan 0.000 0.426 141 H N 3.811 122.945 119.070 0.107 0.000 2.504 141 H HA 0.250 4.806 4.556 -0.000 0.000 0.322 141 H C 0.093 175.490 175.328 0.116 0.000 1.055 141 H CA -0.469 55.648 56.048 0.114 0.000 1.231 141 H CB 0.945 30.756 29.762 0.081 0.000 1.417 141 H HN 0.338 nan 8.280 nan 0.000 0.472 142 N N 2.863 121.729 118.700 0.276 0.000 2.482 142 N HA 0.208 4.948 4.740 -0.000 0.000 0.242 142 N C 0.009 175.588 175.510 0.115 0.000 1.100 142 N CA -0.146 53.061 53.050 0.262 0.000 0.946 142 N CB 0.469 39.182 38.487 0.377 0.000 1.227 142 N HN 0.732 nan 8.380 nan 0.000 0.508 143 A N 2.690 125.525 122.820 0.025 0.000 3.129 143 A HA 0.559 4.879 4.320 -0.000 0.000 0.200 143 A C 0.408 177.941 177.584 -0.086 0.000 1.924 143 A CA 0.484 52.471 52.037 -0.083 0.000 0.781 143 A CB -0.499 18.431 19.000 -0.117 0.000 1.283 143 A HN 0.685 nan 8.150 nan 0.000 0.467 144 S N -3.550 112.093 115.700 -0.094 0.000 2.735 144 S HA 0.148 4.618 4.470 -0.000 0.000 0.279 144 S C 0.225 174.817 174.600 -0.013 0.000 0.989 144 S CA 0.038 58.236 58.200 -0.004 0.000 0.883 144 S CB -0.383 62.861 63.200 0.072 0.000 1.117 144 S HN 1.049 nan 8.310 nan 0.000 0.458 145 I N 2.017 122.636 120.570 0.082 0.000 2.423 145 I HA -0.089 4.080 4.170 -0.000 0.000 0.254 145 I C 1.990 178.204 176.117 0.162 0.000 1.151 145 I CA 1.917 63.332 61.300 0.193 0.000 1.421 145 I CB -0.149 37.968 38.000 0.195 0.000 1.079 145 I HN 0.744 nan 8.210 nan 0.000 0.431 146 C N 1.005 120.379 119.300 0.123 0.000 2.437 146 C HA 0.040 4.500 4.460 -0.000 0.000 0.283 146 C C 2.951 177.960 174.990 0.031 0.000 1.424 146 C CA 0.605 59.683 59.018 0.099 0.000 1.782 146 C CB -1.737 26.129 27.740 0.210 0.000 1.833 146 C HN 0.674 nan 8.230 nan 0.000 0.532 147 A N -0.047 122.768 122.820 -0.008 0.000 2.067 147 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 147 A C 2.124 179.734 177.584 0.043 0.000 1.158 147 A CA 1.920 53.940 52.037 -0.028 0.000 0.661 147 A CB -0.202 18.755 19.000 -0.072 0.000 0.801 147 A HN 0.415 nan 8.150 nan 0.000 0.452 148 V N -1.621 118.357 119.914 0.108 0.000 3.219 148 V HA 0.120 4.240 4.120 -0.000 0.000 0.240 148 V C 0.967 177.117 176.094 0.094 0.000 1.222 148 V CA 0.780 63.159 62.300 0.132 0.000 1.181 148 V CB 0.199 32.176 31.823 0.258 0.000 0.941 148 V HN 0.638 nan 8.190 nan 0.000 0.471 149 Q N 2.181 122.043 119.800 0.103 0.000 2.523 149 Q HA 0.309 4.649 4.340 -0.000 0.000 0.251 149 Q C -2.715 173.329 176.000 0.074 0.000 1.033 149 Q CA -2.083 53.768 55.803 0.080 0.000 0.746 149 Q CB 1.890 30.674 28.738 0.078 0.000 1.189 149 Q HN 0.280 nan 8.270 nan 0.000 0.508 150 P HA 0.015 nan 4.420 nan 0.000 0.271 150 P C -0.662 176.661 177.300 0.038 0.000 1.216 150 P CA 0.089 63.217 63.100 0.047 0.000 0.776 150 P CB 1.010 32.742 31.700 0.054 0.000 0.881 151 L N 4.310 125.498 121.223 -0.059 0.000 2.292 151 L HA 0.228 4.567 4.340 -0.000 0.000 0.284 151 L C 2.043 178.762 176.870 -0.251 0.000 1.065 151 L CA -0.765 53.977 54.840 -0.163 0.000 0.806 151 L CB 0.750 42.553 42.059 -0.425 0.000 1.175 151 L HN 0.606 nan 8.230 nan 0.000 0.431 152 W N 3.223 124.482 121.300 -0.067 0.000 2.350 152 W HA -0.256 4.404 4.660 -0.000 0.000 0.289 152 W C 1.356 177.888 176.519 0.023 0.000 1.215 152 W CA 1.039 58.396 57.345 0.019 0.000 1.236 152 W CB -0.976 28.551 29.460 0.111 0.000 1.130 152 W HN 0.739 nan 8.180 nan 0.000 0.541 153 Y N 2.020 121.775 120.300 -0.907 0.000 2.500 153 Y HA 0.268 4.818 4.550 -0.000 0.000 0.270 153 Y C 0.731 176.365 175.900 -0.443 0.000 1.134 153 Y CA 0.532 58.075 58.100 -0.928 0.000 1.293 153 Y CB -0.920 36.616 38.460 -1.541 0.000 1.063 153 Y HN 0.115 nan 8.280 nan 0.000 0.534 154 E N 1.676 121.504 120.200 -0.621 0.000 3.568 154 E HA 0.242 4.592 4.350 -0.000 0.000 0.213 154 E C -2.492 173.955 176.600 -0.256 0.000 1.197 154 E CA -2.190 53.965 56.400 -0.408 0.000 1.126 154 E CB 0.942 30.340 29.700 -0.503 0.000 1.285 154 E HN 0.134 nan 8.360 nan 0.000 0.418 155 P HA -0.168 nan 4.420 nan 0.000 0.215 155 P C 1.438 178.624 177.300 -0.191 0.000 1.153 155 P CA 1.008 64.047 63.100 -0.102 0.000 0.853 155 P CB 0.247 31.944 31.700 -0.005 0.000 0.788 156 I N -2.083 118.191 120.570 -0.493 0.000 2.315 156 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 156 I C 2.771 178.707 176.117 -0.303 0.000 1.117 156 I CA 1.322 62.209 61.300 -0.690 0.000 1.404 156 I CB -0.777 36.560 38.000 -1.103 0.000 1.071 156 I HN -0.127 nan 8.210 nan 0.000 0.419 157 Y N 2.504 122.558 120.300 -0.410 0.000 2.163 157 Y HA -0.251 4.298 4.550 -0.000 0.000 0.288 157 Y C 2.432 178.263 175.900 -0.115 0.000 1.136 157 Y CA 1.691 59.666 58.100 -0.209 0.000 1.147 157 Y CB -0.267 38.058 38.460 -0.225 0.000 0.987 157 Y HN 0.167 nan 8.280 nan 0.000 0.509 158 N N 0.022 118.715 118.700 -0.012 0.000 2.061 158 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 158 N C 1.977 177.472 175.510 -0.025 0.000 1.030 158 N CA 1.934 54.965 53.050 -0.030 0.000 0.856 158 N CB -0.880 37.614 38.487 0.012 0.000 1.023 158 N HN 0.316 nan 8.380 nan 0.000 0.424 159 V N 1.198 121.139 119.914 0.045 0.000 2.307 159 V HA -0.189 3.930 4.120 -0.000 0.000 0.245 159 V C 2.499 178.675 176.094 0.137 0.000 1.045 159 V CA 2.208 64.590 62.300 0.137 0.000 1.024 159 V CB -1.094 30.915 31.823 0.310 0.000 0.651 159 V HN 0.555 nan 8.190 nan 0.000 0.449 160 T N -2.452 112.184 114.554 0.136 0.000 2.985 160 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 160 T C 1.830 176.544 174.700 0.022 0.000 1.076 160 T CA 0.961 63.183 62.100 0.203 0.000 1.135 160 T CB -0.169 68.919 68.868 0.366 0.000 0.890 160 T HN 0.218 nan 8.240 nan 0.000 0.480 161 K N 1.706 121.988 120.400 -0.196 0.000 2.155 161 K HA 0.385 4.705 4.320 -0.000 0.000 0.203 161 K C 2.464 178.985 176.600 -0.132 0.000 1.052 161 K CA 1.038 57.140 56.287 -0.308 0.000 0.948 161 K CB -0.831 31.320 32.500 -0.582 0.000 0.728 161 K HN 0.465 nan 8.250 nan 0.000 0.448 162 A N 0.419 123.204 122.820 -0.058 0.000 1.930 162 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 162 A C 2.281 179.886 177.584 0.035 0.000 1.175 162 A CA 1.775 53.811 52.037 -0.001 0.000 0.627 162 A CB -0.751 18.266 19.000 0.028 0.000 0.815 162 A HN 0.287 nan 8.150 nan 0.000 0.443 163 A N -0.364 122.505 122.820 0.081 0.000 1.930 163 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 163 A C 2.174 179.812 177.584 0.090 0.000 1.175 163 A CA 1.387 53.509 52.037 0.141 0.000 0.627 163 A CB -0.529 18.645 19.000 0.292 0.000 0.815 163 A HN 0.499 nan 8.150 nan 0.000 0.443 164 L N -1.079 120.160 121.223 0.026 0.000 2.017 164 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 164 L C 2.684 179.540 176.870 -0.024 0.000 1.073 164 L CA 2.277 57.114 54.840 -0.005 0.000 0.745 164 L CB -0.342 41.691 42.059 -0.043 0.000 0.894 164 L HN 0.626 nan 8.230 nan 0.000 0.432 165 M N -0.830 118.746 119.600 -0.041 0.000 2.080 165 M HA -0.324 4.156 4.480 -0.000 0.000 0.260 165 M C 2.294 178.560 176.300 -0.056 0.000 1.068 165 M CA 2.239 57.502 55.300 -0.061 0.000 1.109 165 M CB -0.125 32.441 32.600 -0.058 0.000 1.342 165 M HN 0.319 nan 8.290 nan 0.000 0.405 166 M N 0.131 119.726 119.600 -0.009 0.000 2.117 166 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 166 M C 1.825 178.120 176.300 -0.009 0.000 1.065 166 M CA 1.829 57.130 55.300 0.001 0.000 1.114 166 M CB -0.905 31.720 32.600 0.042 0.000 1.361 166 M HN 0.457 nan 8.290 nan 0.000 0.408 167 F N -0.420 119.455 119.950 -0.124 0.000 2.126 167 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 167 F C 2.475 178.133 175.800 -0.237 0.000 1.096 167 F CA 1.946 59.846 58.000 -0.166 0.000 1.255 167 F CB -0.781 38.093 39.000 -0.210 0.000 0.997 167 F HN 0.285 nan 8.300 nan 0.000 0.479 168 S N 0.254 115.621 115.700 -0.556 0.000 2.359 168 S HA -0.328 4.142 4.470 -0.000 0.000 0.223 168 S C 2.144 176.536 174.600 -0.347 0.000 1.039 168 S CA 1.992 59.842 58.200 -0.583 0.000 1.042 168 S CB -0.541 62.496 63.200 -0.271 0.000 0.915 168 S HN 0.445 nan 8.310 nan 0.000 0.439 169 K N 0.735 120.998 120.400 -0.229 0.000 2.032 169 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 169 K C 2.290 178.789 176.600 -0.168 0.000 1.048 169 K CA 2.445 58.638 56.287 -0.157 0.000 0.927 169 K CB -1.153 31.286 32.500 -0.102 0.000 0.712 169 K HN 0.638 nan 8.250 nan 0.000 0.441 170 T N -0.883 113.554 114.554 -0.194 0.000 2.857 170 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 170 T C 1.830 176.401 174.700 -0.216 0.000 1.048 170 T CA 1.087 63.095 62.100 -0.154 0.000 1.139 170 T CB -0.437 68.382 68.868 -0.081 0.000 0.874 170 T HN 0.153 nan 8.240 nan 0.000 0.455 171 L N 2.095 123.064 121.223 -0.423 0.000 2.017 171 L HA 0.208 4.548 4.340 -0.000 0.000 0.208 171 L C 2.933 179.680 176.870 -0.205 0.000 1.073 171 L CA 1.814 56.418 54.840 -0.394 0.000 0.745 171 L CB -1.356 40.281 42.059 -0.703 0.000 0.894 171 L HN 0.367 nan 8.230 nan 0.000 0.432 172 A N -1.115 121.593 122.820 -0.187 0.000 1.927 172 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 172 A C 2.337 179.866 177.584 -0.092 0.000 1.185 172 A CA 2.862 54.831 52.037 -0.113 0.000 0.639 172 A CB -1.451 17.489 19.000 -0.101 0.000 0.820 172 A HN 0.652 nan 8.150 nan 0.000 0.451 173 T N -3.094 111.404 114.554 -0.093 0.000 3.014 173 T HA 0.014 4.363 4.350 -0.000 0.000 0.263 173 T C 1.668 176.335 174.700 -0.055 0.000 1.078 173 T CA 1.237 63.296 62.100 -0.069 0.000 1.135 173 T CB -0.069 68.763 68.868 -0.061 0.000 0.895 173 T HN 0.629 nan 8.240 nan 0.000 0.480 174 E N 1.168 121.331 120.200 -0.061 0.000 2.076 174 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 174 E C 2.038 178.619 176.600 -0.033 0.000 0.979 174 E CA 1.329 57.706 56.400 -0.040 0.000 0.807 174 E CB 0.132 29.811 29.700 -0.035 0.000 0.761 174 E HN 0.557 nan 8.360 nan 0.000 0.454 175 V N -1.225 118.665 119.914 -0.041 0.000 3.660 175 V HA 0.089 4.209 4.120 -0.000 0.000 0.276 175 V C 1.961 178.035 176.094 -0.032 0.000 1.317 175 V CA 0.034 62.316 62.300 -0.030 0.000 1.097 175 V CB 0.141 31.948 31.823 -0.027 0.000 0.863 175 V HN 0.135 nan 8.190 nan 0.000 0.438 176 I N 2.959 123.504 120.570 -0.041 0.000 2.361 176 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 176 I C 2.529 178.628 176.117 -0.031 0.000 1.133 176 I CA 2.102 63.376 61.300 -0.043 0.000 1.413 176 I CB -0.432 37.532 38.000 -0.059 0.000 1.073 176 I HN 0.571 nan 8.210 nan 0.000 0.424 177 K N -0.478 119.907 120.400 -0.025 0.000 2.218 177 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 177 K C 0.814 177.407 176.600 -0.013 0.000 1.046 177 K CA 1.859 58.136 56.287 -0.016 0.000 0.933 177 K CB -0.569 31.923 32.500 -0.012 0.000 0.728 177 K HN 0.305 nan 8.250 nan 0.000 0.454 178 D N 1.110 121.501 120.400 -0.014 0.000 2.325 178 D HA -0.023 4.616 4.640 -0.000 0.000 0.234 178 D C -0.231 176.061 176.300 -0.014 0.000 1.122 178 D CA 0.125 54.118 54.000 -0.011 0.000 0.850 178 D CB -0.218 40.576 40.800 -0.010 0.000 0.921 178 D HN 0.302 nan 8.370 nan 0.000 0.513 179 N N 0.479 119.169 118.700 -0.016 0.000 2.725 179 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 179 N C -1.014 174.482 175.510 -0.024 0.000 1.103 179 N CA 0.360 53.399 53.050 -0.018 0.000 0.707 179 N CB -1.440 37.040 38.487 -0.013 0.000 1.043 179 N HN 0.304 nan 8.380 nan 0.000 0.553 180 I N 0.886 121.440 120.570 -0.027 0.000 2.330 180 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 180 I C 0.523 176.619 176.117 -0.036 0.000 1.001 180 I CA -0.660 60.622 61.300 -0.030 0.000 1.193 180 I CB 1.167 39.151 38.000 -0.026 0.000 1.345 180 I HN -0.008 nan 8.210 nan 0.000 0.461 181 R N 5.001 125.479 120.500 -0.037 0.000 2.221 181 R HA 0.503 4.843 4.340 -0.000 0.000 0.327 181 R C -0.982 175.304 176.300 -0.024 0.000 1.033 181 R CA -0.404 55.674 56.100 -0.036 0.000 0.887 181 R CB 1.347 31.625 30.300 -0.036 0.000 1.057 181 R HN 0.355 nan 8.270 nan 0.000 0.455 182 V N 4.689 124.591 119.914 -0.021 0.000 2.357 182 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 182 V C -0.129 175.984 176.094 0.033 0.000 1.018 182 V CA -0.720 61.581 62.300 0.003 0.000 0.841 182 V CB 1.188 33.006 31.823 -0.008 0.000 0.991 182 V HN 0.797 nan 8.190 nan 0.000 0.437 183 N N 2.152 120.896 118.700 0.074 0.000 2.701 183 N HA 0.637 5.377 4.740 -0.000 0.000 0.290 183 N C -1.406 174.181 175.510 0.128 0.000 1.338 183 N CA -0.368 52.750 53.050 0.113 0.000 0.799 183 N CB 2.318 40.940 38.487 0.224 0.000 1.491 183 N HN 0.643 nan 8.380 nan 0.000 0.540 184 C N 0.992 120.346 119.300 0.090 0.000 2.608 184 C HA 0.656 5.115 4.460 -0.000 0.000 0.325 184 C C -1.174 173.781 174.990 -0.057 0.000 1.147 184 C CA -0.530 58.506 59.018 0.030 0.000 1.359 184 C CB -0.389 27.333 27.740 -0.029 0.000 1.912 184 C HN 0.582 nan 8.230 nan 0.000 0.466 185 I N 6.018 126.505 120.570 -0.140 0.000 2.433 185 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 185 I C -0.553 175.412 176.117 -0.253 0.000 1.001 185 I CA -0.257 60.878 61.300 -0.275 0.000 1.119 185 I CB 1.564 39.222 38.000 -0.569 0.000 1.289 185 I HN 0.622 nan 8.210 nan 0.000 0.438 186 N N 7.899 126.353 118.700 -0.410 0.000 2.706 186 N HA 0.310 5.050 4.740 -0.000 0.000 0.240 186 N C -2.646 172.747 175.510 -0.195 0.000 1.039 186 N CA -1.234 51.574 53.050 -0.403 0.000 0.888 186 N CB 1.538 39.464 38.487 -0.934 0.000 1.128 186 N HN 0.283 nan 8.380 nan 0.000 0.512 187 P HA 0.144 nan 4.420 nan 0.000 0.275 187 P C 0.509 177.854 177.300 0.074 0.000 1.228 187 P CA -0.023 63.105 63.100 0.047 0.000 0.786 187 P CB 1.467 33.248 31.700 0.135 0.000 0.927 188 G N 2.145 110.979 108.800 0.057 0.000 3.229 188 G HA2 0.292 4.252 3.960 -0.000 0.000 0.165 188 G HA3 0.292 4.252 3.960 -0.000 0.000 0.165 188 G C -0.211 174.685 174.900 -0.007 0.000 1.753 188 G CA -0.686 44.429 45.100 0.025 0.000 1.054 188 G HN 0.441 nan 8.290 nan 0.000 0.544 189 L N 1.777 122.885 121.223 -0.192 0.000 2.407 189 L HA 0.281 4.620 4.340 -0.000 0.000 0.282 189 L C -0.611 176.152 176.870 -0.179 0.000 1.110 189 L CA -0.172 54.394 54.840 -0.457 0.000 0.863 189 L CB 0.477 41.761 42.059 -1.291 0.000 1.207 189 L HN 0.145 nan 8.230 nan 0.000 0.454 190 I N 4.918 125.580 120.570 0.154 0.000 2.362 190 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 190 I C 0.187 176.562 176.117 0.431 0.000 0.994 190 I CA -0.611 60.859 61.300 0.283 0.000 1.158 190 I CB 1.949 40.100 38.000 0.252 0.000 1.315 190 I HN 0.523 nan 8.210 nan 0.000 0.451 191 L N 7.235 128.677 121.223 0.364 0.000 2.704 191 L HA 0.054 4.394 4.340 -0.000 0.000 0.279 191 L C 0.430 177.428 176.870 0.214 0.000 1.147 191 L CA 0.397 55.342 54.840 0.176 0.000 0.994 191 L CB -0.170 41.933 42.059 0.074 0.000 1.332 191 L HN 0.784 nan 8.230 nan 0.000 0.471 192 T N 0.936 115.686 114.554 0.325 0.000 2.950 192 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 192 T C -1.877 172.936 174.700 0.189 0.000 1.035 192 T CA -1.915 60.337 62.100 0.255 0.000 1.028 192 T CB 1.635 70.671 68.868 0.281 0.000 1.109 192 T HN 0.144 nan 8.240 nan 0.000 0.514 193 P HA -0.158 nan 4.420 nan 0.000 0.217 193 P C 1.048 178.369 177.300 0.034 0.000 1.162 193 P CA 1.306 64.433 63.100 0.045 0.000 0.901 193 P CB -0.071 31.643 31.700 0.024 0.000 0.793 194 D N -1.944 118.473 120.400 0.028 0.000 2.133 194 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 194 D C 1.996 178.260 176.300 -0.061 0.000 0.997 194 D CA 1.103 55.071 54.000 -0.054 0.000 0.840 194 D CB -0.866 39.867 40.800 -0.113 0.000 0.947 194 D HN 0.307 nan 8.370 nan 0.000 0.452 195 W N 0.700 122.021 121.300 0.036 0.000 2.381 195 W HA -0.007 4.653 4.660 -0.000 0.000 0.301 195 W C 2.423 178.951 176.519 0.016 0.000 1.205 195 W CA 0.263 57.636 57.345 0.047 0.000 1.285 195 W CB -0.311 29.167 29.460 0.030 0.000 1.133 195 W HN -0.063 nan 8.180 nan 0.000 0.521 196 I N 0.090 120.790 120.570 0.217 0.000 2.226 196 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 196 I C 2.480 178.570 176.117 -0.045 0.000 1.100 196 I CA 1.350 62.696 61.300 0.077 0.000 1.374 196 I CB -0.594 37.364 38.000 -0.071 0.000 1.057 196 I HN -0.089 nan 8.210 nan 0.000 0.413 197 K N 0.179 120.544 120.400 -0.058 0.000 2.026 197 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 197 K C 2.266 178.816 176.600 -0.083 0.000 1.048 197 K CA 2.007 58.234 56.287 -0.100 0.000 0.929 197 K CB -0.221 32.225 32.500 -0.090 0.000 0.713 197 K HN 0.245 nan 8.250 nan 0.000 0.439 198 T N -0.340 114.180 114.554 -0.057 0.000 2.915 198 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 198 T C 1.659 176.311 174.700 -0.080 0.000 1.071 198 T CA 1.216 63.268 62.100 -0.079 0.000 1.132 198 T CB -0.109 68.685 68.868 -0.123 0.000 0.878 198 T HN 0.317 nan 8.240 nan 0.000 0.479 199 A N 1.368 124.212 122.820 0.039 0.000 1.968 199 A HA 0.043 4.362 4.320 -0.000 0.000 0.217 199 A C 2.405 179.978 177.584 -0.018 0.000 1.169 199 A CA 1.051 53.110 52.037 0.036 0.000 0.638 199 A CB -0.322 18.912 19.000 0.389 0.000 0.812 199 A HN 0.362 nan 8.150 nan 0.000 0.446 200 K N 0.174 120.540 120.400 -0.056 0.000 2.025 200 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 200 K C 1.750 178.294 176.600 -0.093 0.000 1.049 200 K CA 1.134 57.361 56.287 -0.100 0.000 0.933 200 K CB -0.369 32.015 32.500 -0.192 0.000 0.714 200 K HN 0.469 nan 8.250 nan 0.000 0.438 201 E N 0.524 120.657 120.200 -0.111 0.000 2.150 201 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 201 E C 1.905 178.434 176.600 -0.118 0.000 0.985 201 E CA 0.682 57.019 56.400 -0.105 0.000 0.814 201 E CB 0.006 29.644 29.700 -0.104 0.000 0.752 201 E HN 0.074 nan 8.360 nan 0.000 0.466 202 L N 0.319 121.431 121.223 -0.186 0.000 2.418 202 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 202 L C 2.155 178.923 176.870 -0.170 0.000 1.125 202 L CA 1.345 56.051 54.840 -0.222 0.000 0.835 202 L CB -0.317 41.493 42.059 -0.416 0.000 0.953 202 L HN 0.125 nan 8.230 nan 0.000 0.454 203 T N -4.671 109.806 114.554 -0.129 0.000 3.054 203 T HA 0.029 4.378 4.350 -0.000 0.000 0.255 203 T C 1.592 176.292 174.700 0.000 0.000 1.035 203 T CA 0.014 62.094 62.100 -0.034 0.000 0.941 203 T CB -0.084 68.804 68.868 0.032 0.000 1.026 203 T HN 0.344 nan 8.240 nan 0.000 0.533 204 K N 1.274 121.662 120.400 -0.020 0.000 2.209 204 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 204 K C 0.983 177.582 176.600 -0.002 0.000 1.048 204 K CA 1.596 57.876 56.287 -0.010 0.000 0.940 204 K CB -0.159 32.325 32.500 -0.028 0.000 0.729 204 K HN 0.151 nan 8.250 nan 0.000 0.451 205 D N 0.916 121.313 120.400 -0.005 0.000 2.349 205 D HA -0.016 4.624 4.640 -0.000 0.000 0.214 205 D C 0.419 176.726 176.300 0.012 0.000 1.063 205 D CA 0.396 54.397 54.000 0.002 0.000 0.847 205 D CB 0.174 40.972 40.800 -0.002 0.000 0.933 205 D HN 0.613 nan 8.370 nan 0.000 0.513 206 N N -1.128 117.583 118.700 0.019 0.000 2.241 206 N HA 0.190 4.929 4.740 -0.000 0.000 0.238 206 N C 0.977 176.509 175.510 0.037 0.000 1.244 206 N CA 0.124 53.192 53.050 0.030 0.000 0.880 206 N CB 1.561 40.070 38.487 0.037 0.000 1.179 206 N HN 0.013 nan 8.380 nan 0.000 0.513 207 G N 0.036 108.859 108.800 0.038 0.000 2.227 207 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.168 207 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.168 207 G C 0.693 175.631 174.900 0.064 0.000 1.006 207 G CA -0.139 44.988 45.100 0.045 0.000 0.684 207 G HN 0.928 nan 8.290 nan 0.000 0.489 208 G N 0.170 109.015 108.800 0.075 0.000 2.323 208 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.292 208 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.292 208 G C -0.038 174.975 174.900 0.188 0.000 1.040 208 G CA 1.017 46.191 45.100 0.123 0.000 0.942 208 G HN 1.244 nan 8.290 nan 0.000 0.506 209 D N 0.615 121.099 120.400 0.141 0.000 2.524 209 D HA 0.258 4.898 4.640 -0.000 0.000 0.222 209 D C 1.657 178.036 176.300 0.132 0.000 1.142 209 D CA -0.803 53.253 54.000 0.093 0.000 0.973 209 D CB -0.434 40.393 40.800 0.044 0.000 1.025 209 D HN 0.492 nan 8.370 nan 0.000 0.519 210 W N 3.619 124.953 121.300 0.056 0.000 2.518 210 W HA 0.020 4.680 4.660 -0.000 0.000 0.273 210 W C 0.739 177.321 176.519 0.106 0.000 1.247 210 W CA 0.062 57.454 57.345 0.079 0.000 1.288 210 W CB -0.415 29.064 29.460 0.032 0.000 1.107 210 W HN 0.158 nan 8.180 nan 0.000 0.586 211 K N 0.893 120.855 120.400 -0.731 0.000 2.155 211 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 211 K C 2.541 178.997 176.600 -0.239 0.000 1.052 211 K CA 1.382 57.278 56.287 -0.652 0.000 0.948 211 K CB -0.763 31.219 32.500 -0.864 0.000 0.728 211 K HN 0.247 nan 8.250 nan 0.000 0.448 212 G N 0.925 109.638 108.800 -0.144 0.000 2.418 212 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 212 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 212 G C 1.488 176.416 174.900 0.048 0.000 1.158 212 G CA 0.589 45.668 45.100 -0.035 0.000 0.771 212 G HN 0.303 nan 8.290 nan 0.000 0.545 213 Y N 1.102 121.411 120.300 0.014 0.000 2.145 213 Y HA -0.009 4.541 4.550 -0.000 0.000 0.286 213 Y C 2.563 178.523 175.900 0.101 0.000 1.145 213 Y CA 1.335 59.483 58.100 0.080 0.000 1.148 213 Y CB -0.209 38.329 38.460 0.130 0.000 0.981 213 Y HN 0.105 nan 8.280 nan 0.000 0.507 214 L N -0.104 121.192 121.223 0.123 0.000 2.017 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 214 L C 2.565 179.456 176.870 0.035 0.000 1.073 214 L CA 1.708 56.558 54.840 0.017 0.000 0.745 214 L CB -0.710 41.278 42.059 -0.119 0.000 0.894 214 L HN 0.222 nan 8.230 nan 0.000 0.432 215 Q N 0.283 120.076 119.800 -0.011 0.000 2.135 215 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 215 Q C 2.350 178.338 176.000 -0.020 0.000 0.981 215 Q CA 2.190 57.992 55.803 -0.001 0.000 0.856 215 Q CB -0.234 28.483 28.738 -0.035 0.000 0.902 215 Q HN 0.577 nan 8.270 nan 0.000 0.425 216 S N -1.907 113.753 115.700 -0.067 0.000 2.414 216 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 216 S C 1.942 176.484 174.600 -0.097 0.000 1.022 216 S CA 0.858 59.007 58.200 -0.086 0.000 0.958 216 S CB -0.510 62.635 63.200 -0.092 0.000 0.797 216 S HN 0.176 nan 8.310 nan 0.000 0.493 217 V N 2.615 122.456 119.914 -0.120 0.000 2.295 217 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 217 V C 3.193 179.305 176.094 0.030 0.000 1.049 217 V CA 1.772 64.069 62.300 -0.005 0.000 1.024 217 V CB -1.501 30.329 31.823 0.011 0.000 0.648 217 V HN 0.672 nan 8.190 nan 0.000 0.447 218 A N -0.106 122.709 122.820 -0.007 0.000 1.902 218 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 218 A C 1.950 179.496 177.584 -0.062 0.000 1.181 218 A CA 1.971 53.951 52.037 -0.096 0.000 0.623 218 A CB -0.624 18.364 19.000 -0.021 0.000 0.818 218 A HN 0.538 nan 8.150 nan 0.000 0.443 219 D N -0.747 119.625 120.400 -0.048 0.000 2.178 219 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 219 D C 1.851 178.101 176.300 -0.083 0.000 0.980 219 D CA 1.570 55.536 54.000 -0.056 0.000 0.842 219 D CB -0.190 40.581 40.800 -0.049 0.000 0.948 219 D HN 0.703 nan 8.370 nan 0.000 0.472 220 E N -0.704 119.421 120.200 -0.125 0.000 2.076 220 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 220 E C 1.419 177.831 176.600 -0.313 0.000 0.979 220 E CA 1.138 57.389 56.400 -0.248 0.000 0.807 220 E CB 0.107 29.590 29.700 -0.361 0.000 0.761 220 E HN 0.407 nan 8.360 nan 0.000 0.454 221 H N -1.346 117.692 119.070 -0.052 0.000 2.615 221 H HA 0.494 5.050 4.556 -0.000 0.000 0.275 221 H C -0.383 174.900 175.328 -0.074 0.000 0.981 221 H CA 0.368 56.385 56.048 -0.051 0.000 1.252 221 H CB 1.035 30.760 29.762 -0.061 0.000 1.447 221 H HN 0.111 nan 8.280 nan 0.000 0.498 222 A N 0.936 123.758 122.820 0.003 0.000 2.304 222 A HA 0.355 4.675 4.320 -0.000 0.000 0.314 222 A C -1.973 175.587 177.584 -0.040 0.000 1.187 222 A CA -1.570 50.443 52.037 -0.040 0.000 0.810 222 A CB 0.994 19.931 19.000 -0.104 0.000 1.183 222 A HN -0.019 nan 8.150 nan 0.000 0.487 223 P HA -0.130 nan 4.420 nan 0.000 0.219 223 P C 1.216 178.500 177.300 -0.026 0.000 1.146 223 P CA 0.777 63.861 63.100 -0.027 0.000 0.808 223 P CB 0.204 31.891 31.700 -0.022 0.000 0.779 224 I N -0.841 119.712 120.570 -0.028 0.000 3.111 224 I HA -0.088 4.082 4.170 -0.000 0.000 0.272 224 I C 0.212 176.314 176.117 -0.025 0.000 1.268 224 I CA 0.709 61.995 61.300 -0.023 0.000 1.467 224 I CB -0.364 37.624 38.000 -0.019 0.000 1.087 224 I HN -0.108 nan 8.210 nan 0.000 0.467 225 K N 1.525 121.903 120.400 -0.036 0.000 3.071 225 K HA -0.226 4.093 4.320 -0.000 0.000 0.265 225 K C -0.268 176.323 176.600 -0.016 0.000 1.060 225 K CA 0.761 57.029 56.287 -0.032 0.000 0.767 225 K CB -1.393 31.092 32.500 -0.024 0.000 1.241 225 K HN 0.616 nan 8.250 nan 0.000 0.486 226 R N -1.529 118.957 120.500 -0.023 0.000 2.710 226 R HA 0.499 4.839 4.340 -0.000 0.000 0.270 226 R C -0.865 175.433 176.300 -0.004 0.000 1.021 226 R CA -1.119 55.001 56.100 0.033 0.000 0.889 226 R CB 0.643 30.970 30.300 0.045 0.000 1.243 226 R HN -0.143 nan 8.270 nan 0.000 0.464 227 F N 1.048 120.944 119.950 -0.089 0.000 2.444 227 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 227 F C 1.037 176.811 175.800 -0.043 0.000 1.167 227 F CA 0.534 58.472 58.000 -0.103 0.000 1.262 227 F CB 1.068 39.983 39.000 -0.142 0.000 1.196 227 F HN 0.765 nan 8.300 nan 0.000 0.583 228 A N 1.395 124.296 122.820 0.134 0.000 2.302 228 A HA 0.541 4.861 4.320 -0.000 0.000 0.285 228 A C -0.201 177.472 177.584 0.147 0.000 1.105 228 A CA -0.439 51.666 52.037 0.113 0.000 0.816 228 A CB 0.145 19.195 19.000 0.083 0.000 1.067 228 A HN 0.773 nan 8.150 nan 0.000 0.489 229 S N 1.555 117.324 115.700 0.115 0.000 2.592 229 S HA 0.350 4.820 4.470 -0.000 0.000 0.271 229 S C -2.057 172.611 174.600 0.113 0.000 1.326 229 S CA -0.826 57.440 58.200 0.109 0.000 1.024 229 S CB 0.678 63.929 63.200 0.086 0.000 0.921 229 S HN 0.426 nan 8.310 nan 0.000 0.527 230 P HA -0.099 nan 4.420 nan 0.000 0.218 230 P C 1.393 178.742 177.300 0.082 0.000 1.148 230 P CA 0.954 64.115 63.100 0.101 0.000 0.822 230 P CB 0.059 31.812 31.700 0.087 0.000 0.784 231 E N 0.126 120.370 120.200 0.073 0.000 2.118 231 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 231 E C 1.824 178.466 176.600 0.069 0.000 0.992 231 E CA 1.149 57.585 56.400 0.060 0.000 0.804 231 E CB -0.130 29.605 29.700 0.058 0.000 0.741 231 E HN 0.333 nan 8.360 nan 0.000 0.458 232 E N 0.479 120.729 120.200 0.084 0.000 2.051 232 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 232 E C 2.271 178.955 176.600 0.140 0.000 0.991 232 E CA 0.665 57.122 56.400 0.095 0.000 0.799 232 E CB -0.066 29.688 29.700 0.089 0.000 0.748 232 E HN 0.277 nan 8.360 nan 0.000 0.449 233 L N 0.479 121.798 121.223 0.160 0.000 2.017 233 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 233 L C 2.454 179.527 176.870 0.338 0.000 1.073 233 L CA 1.304 56.289 54.840 0.243 0.000 0.745 233 L CB -0.484 41.719 42.059 0.241 0.000 0.894 233 L HN 0.134 nan 8.230 nan 0.000 0.432 234 A N 0.369 123.309 122.820 0.199 0.000 1.927 234 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 234 A C 1.843 179.499 177.584 0.120 0.000 1.185 234 A CA 2.153 54.263 52.037 0.121 0.000 0.639 234 A CB -0.796 18.196 19.000 -0.013 0.000 0.820 234 A HN 0.566 nan 8.150 nan 0.000 0.451 235 N N -1.044 117.708 118.700 0.088 0.000 2.091 235 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 235 N C 1.394 176.935 175.510 0.053 0.000 1.021 235 N CA 1.699 54.766 53.050 0.029 0.000 0.862 235 N CB -0.643 37.854 38.487 0.017 0.000 1.018 235 N HN 0.597 nan 8.380 nan 0.000 0.429 236 F N -0.027 119.951 119.950 0.047 0.000 2.206 236 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 236 F C 1.842 177.632 175.800 -0.017 0.000 1.090 236 F CA 0.796 58.797 58.000 0.003 0.000 1.323 236 F CB -0.138 38.826 39.000 -0.060 0.000 1.028 236 F HN -0.107 nan 8.300 nan 0.000 0.492 237 F N -0.525 119.519 119.950 0.157 0.000 2.102 237 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 237 F C 2.322 178.078 175.800 -0.072 0.000 1.105 237 F CA 1.492 59.535 58.000 0.072 0.000 1.239 237 F CB -1.199 37.823 39.000 0.036 0.000 0.991 237 F HN -0.294 nan 8.300 nan 0.000 0.474 238 V N -0.218 119.612 119.914 -0.140 0.000 2.287 238 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 238 V C 2.138 178.186 176.094 -0.076 0.000 1.053 238 V CA 2.048 64.123 62.300 -0.376 0.000 1.027 238 V CB -0.888 30.662 31.823 -0.456 0.000 0.646 238 V HN 0.367 nan 8.190 nan 0.000 0.447 239 F N 0.124 119.952 119.950 -0.203 0.000 2.134 239 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 239 F C 1.940 177.624 175.800 -0.194 0.000 1.097 239 F CA 1.498 59.359 58.000 -0.230 0.000 1.264 239 F CB -0.220 38.552 39.000 -0.380 0.000 1.001 239 F HN 0.063 nan 8.300 nan 0.000 0.479 240 L N -0.136 120.938 121.223 -0.248 0.000 2.275 240 L HA -0.138 4.201 4.340 -0.000 0.000 0.215 240 L C 1.947 178.721 176.870 -0.160 0.000 1.119 240 L CA 1.055 55.728 54.840 -0.279 0.000 0.790 240 L CB -1.142 40.853 42.059 -0.108 0.000 0.919 240 L HN 0.316 nan 8.230 nan 0.000 0.443 241 C N -1.418 117.864 119.300 -0.030 0.000 2.791 241 C HA 0.228 4.688 4.460 -0.000 0.000 0.270 241 C C 1.596 176.583 174.990 -0.004 0.000 1.257 241 C CA -0.210 58.843 59.018 0.059 0.000 1.699 241 C CB -1.403 26.518 27.740 0.303 0.000 1.904 241 C HN 0.545 nan 8.230 nan 0.000 0.603 242 S N 1.222 116.849 115.700 -0.122 0.000 2.669 242 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 242 S C 0.731 175.235 174.600 -0.159 0.000 1.225 242 S CA -0.298 57.827 58.200 -0.126 0.000 0.991 242 S CB 0.545 63.644 63.200 -0.168 0.000 0.987 242 S HN 0.644 nan 8.310 nan 0.000 0.552 243 E N -0.126 120.008 120.200 -0.109 0.000 2.494 243 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 243 E C 1.009 177.543 176.600 -0.110 0.000 1.074 243 E CA -0.171 56.173 56.400 -0.092 0.000 0.867 243 E CB -0.040 29.628 29.700 -0.053 0.000 0.924 243 E HN 0.422 nan 8.360 nan 0.000 0.502 244 R N 0.553 120.946 120.500 -0.177 0.000 2.317 244 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 244 R C 0.678 176.784 176.300 -0.324 0.000 0.914 244 R CA 0.679 56.673 56.100 -0.177 0.000 1.060 244 R CB 0.749 31.002 30.300 -0.078 0.000 1.015 244 R HN 0.199 nan 8.270 nan 0.000 0.498 245 A N 1.055 123.613 122.820 -0.436 0.000 2.855 245 A HA 0.135 4.455 4.320 -0.000 0.000 0.301 245 A C 1.092 178.575 177.584 -0.168 0.000 1.076 245 A CA -0.376 51.398 52.037 -0.439 0.000 1.004 245 A CB -0.213 18.319 19.000 -0.780 0.000 1.152 245 A HN 0.167 nan 8.150 nan 0.000 0.531 246 T N -3.958 110.554 114.554 -0.070 0.000 3.113 246 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 246 T C 1.041 175.803 174.700 0.103 0.000 1.143 246 T CA 1.131 63.233 62.100 0.002 0.000 1.090 246 T CB -0.431 68.446 68.868 0.014 0.000 0.922 246 T HN 0.400 nan 8.240 nan 0.000 0.521 247 Y N 1.388 121.670 120.300 -0.030 0.000 2.467 247 Y HA 0.469 5.019 4.550 -0.000 0.000 0.250 247 Y C 0.577 176.500 175.900 0.039 0.000 1.155 247 Y CA -1.181 56.923 58.100 0.007 0.000 1.249 247 Y CB 0.477 38.948 38.460 0.018 0.000 1.146 247 Y HN 0.089 nan 8.280 nan 0.000 0.524 248 S N 1.018 116.755 115.700 0.061 0.000 2.405 248 S HA 0.470 4.940 4.470 -0.000 0.000 0.291 248 S C -0.673 173.942 174.600 0.024 0.000 1.137 248 S CA -0.229 58.036 58.200 0.109 0.000 1.061 248 S CB 0.355 63.651 63.200 0.160 0.000 1.001 248 S HN -0.009 nan 8.310 nan 0.000 0.507 249 V N 2.196 122.092 119.914 -0.031 0.000 2.623 249 V HA 0.626 4.746 4.120 -0.000 0.000 0.304 249 V C 0.773 176.827 176.094 -0.067 0.000 1.054 249 V CA -0.420 61.837 62.300 -0.072 0.000 0.882 249 V CB 1.320 33.050 31.823 -0.155 0.000 1.002 249 V HN 0.992 nan 8.190 nan 0.000 0.424 250 G N 3.841 112.608 108.800 -0.055 0.000 2.225 250 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 250 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 250 G C 0.267 175.106 174.900 -0.103 0.000 1.024 250 G CA 0.672 45.726 45.100 -0.078 0.000 0.784 250 G HN 0.736 nan 8.290 nan 0.000 0.507 251 S N -0.716 114.909 115.700 -0.126 0.000 2.690 251 S HA 0.844 5.313 4.470 -0.000 0.000 0.291 251 S C 0.346 174.711 174.600 -0.392 0.000 1.138 251 S CA 0.109 58.120 58.200 -0.315 0.000 1.013 251 S CB 1.942 64.825 63.200 -0.527 0.000 1.053 251 S HN 1.564 nan 8.310 nan 0.000 0.539 252 A N 1.747 124.279 122.820 -0.479 0.000 2.310 252 A HA 0.658 4.978 4.320 -0.000 0.000 0.304 252 A C -1.591 175.728 177.584 -0.443 0.000 1.231 252 A CA -0.515 51.300 52.037 -0.370 0.000 0.799 252 A CB 0.116 18.996 19.000 -0.201 0.000 1.162 252 A HN 0.735 nan 8.150 nan 0.000 0.486 253 Y N 1.404 121.592 120.300 -0.187 0.000 2.328 253 Y HA 0.524 5.073 4.550 -0.000 0.000 0.337 253 Y C -0.396 175.258 175.900 -0.411 0.000 1.008 253 Y CA -0.376 57.612 58.100 -0.188 0.000 1.129 253 Y CB 1.259 39.618 38.460 -0.168 0.000 1.185 253 Y HN 0.598 nan 8.280 nan 0.000 0.476 254 F N 2.566 122.445 119.950 -0.118 0.000 2.410 254 F HA 0.484 5.011 4.527 -0.000 0.000 0.349 254 F C -0.227 175.430 175.800 -0.239 0.000 1.117 254 F CA -0.869 57.044 58.000 -0.145 0.000 1.104 254 F CB 1.160 40.111 39.000 -0.082 0.000 1.122 254 F HN 0.096 nan 8.300 nan 0.000 0.483 255 V N 3.411 123.261 119.914 -0.107 0.000 2.320 255 V HA 0.232 4.352 4.120 -0.000 0.000 0.268 255 V C -0.743 175.350 176.094 -0.000 0.000 1.021 255 V CA -0.573 61.658 62.300 -0.116 0.000 0.813 255 V CB 0.745 32.441 31.823 -0.211 0.000 1.054 255 V HN 0.832 nan 8.190 nan 0.000 0.444 256 D N 1.413 121.834 120.400 0.035 0.000 2.516 256 D HA 0.190 4.829 4.640 -0.000 0.000 0.241 256 D C 1.376 177.674 176.300 -0.003 0.000 1.246 256 D CA 0.461 54.483 54.000 0.037 0.000 0.808 256 D CB 0.384 41.249 40.800 0.108 0.000 1.147 256 D HN 0.673 nan 8.370 nan 0.000 0.527 257 G N 0.298 109.097 108.800 -0.001 0.000 2.249 257 G HA2 0.024 3.984 3.960 -0.000 0.000 0.273 257 G HA3 0.024 3.984 3.960 -0.000 0.000 0.273 257 G C 1.255 176.143 174.900 -0.019 0.000 1.036 257 G CA 0.797 45.889 45.100 -0.013 0.000 0.824 257 G HN 1.463 nan 8.290 nan 0.000 0.504 258 G N -1.386 107.406 108.800 -0.013 0.000 2.194 258 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 258 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 258 G C 1.151 176.038 174.900 -0.022 0.000 0.987 258 G CA 1.254 46.342 45.100 -0.021 0.000 0.635 258 G HN 1.325 nan 8.290 nan 0.000 0.520 259 M N 0.134 119.727 119.600 -0.012 0.000 2.202 259 M HA 0.173 4.653 4.480 -0.000 0.000 0.262 259 M C 1.217 177.521 176.300 0.005 0.000 1.063 259 M CA 1.087 56.391 55.300 0.007 0.000 1.097 259 M CB -0.042 32.561 32.600 0.004 0.000 1.382 259 M HN 0.258 nan 8.290 nan 0.000 0.413 260 L N 2.100 123.304 121.223 -0.031 0.000 2.477 260 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 260 L C 0.393 177.206 176.870 -0.094 0.000 1.157 260 L CA 0.589 55.369 54.840 -0.099 0.000 0.889 260 L CB 0.599 42.483 42.059 -0.291 0.000 1.158 260 L HN 0.284 nan 8.230 nan 0.000 0.473 261 K N 2.083 122.444 120.400 -0.066 0.000 2.374 261 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 261 K C 0.080 176.643 176.600 -0.061 0.000 1.023 261 K CA 0.072 56.332 56.287 -0.046 0.000 1.103 261 K CB 0.553 33.047 32.500 -0.011 0.000 0.848 261 K HN 0.535 nan 8.250 nan 0.000 0.528 262 T N 0.381 114.876 114.554 -0.098 0.000 2.932 262 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 262 T C -0.076 174.544 174.700 -0.133 0.000 1.039 262 T CA -0.715 61.327 62.100 -0.097 0.000 1.024 262 T CB 1.436 70.254 68.868 -0.083 0.000 1.090 262 T HN -0.051 nan 8.240 nan 0.000 0.496 263 L N 0.000 121.163 121.223 -0.099 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 263 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 263 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502