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 2hln_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 4 L N 2.022 123.240 121.223 -0.009 0.000 2.417 4 L HA 0.464 4.805 4.340 0.000 0.000 0.268 4 L C -1.900 174.961 176.870 -0.015 0.000 1.158 4 L CA -1.083 53.749 54.840 -0.013 0.000 0.819 4 L CB -0.031 42.021 42.059 -0.013 0.000 1.112 4 L HN 0.488 nan 8.230 nan 0.000 0.458 5 P HA 0.129 nan 4.420 nan 0.000 0.272 5 P C -1.122 176.165 177.300 -0.022 0.000 1.240 5 P CA -0.329 62.759 63.100 -0.020 0.000 0.791 5 P CB 0.440 32.126 31.700 -0.024 0.000 0.978 6 N N 1.651 120.339 118.700 -0.020 0.000 2.469 6 N HA 0.308 5.048 4.740 0.000 0.000 0.253 6 N C -0.758 174.737 175.510 -0.025 0.000 0.970 6 N CA -0.195 52.843 53.050 -0.021 0.000 0.940 6 N CB 0.606 39.083 38.487 -0.017 0.000 1.128 6 N HN 0.217 nan 8.380 nan 0.000 0.503 7 I N 2.040 122.592 120.570 -0.030 0.000 2.441 7 I HA 0.383 4.553 4.170 0.000 0.000 0.295 7 I C 0.083 176.178 176.117 -0.036 0.000 0.994 7 I CA -0.918 60.361 61.300 -0.036 0.000 1.144 7 I CB 1.780 39.753 38.000 -0.046 0.000 1.314 7 I HN 0.016 nan 8.210 nan 0.000 0.445 8 V N 6.813 126.704 119.914 -0.039 0.000 2.398 8 V HA 0.445 4.565 4.120 0.000 0.000 0.286 8 V C 0.252 176.314 176.094 -0.052 0.000 1.026 8 V CA -0.570 61.706 62.300 -0.039 0.000 0.868 8 V CB 1.990 33.792 31.823 -0.035 0.000 0.982 8 V HN 0.420 nan 8.190 nan 0.000 0.443 9 I N 6.136 126.676 120.570 -0.049 0.000 2.304 9 I HA 0.364 4.534 4.170 0.000 0.000 0.291 9 I C -0.458 175.624 176.117 -0.059 0.000 1.018 9 I CA -0.237 61.028 61.300 -0.058 0.000 1.260 9 I CB 1.041 39.014 38.000 -0.046 0.000 1.390 9 I HN 0.353 nan 8.210 nan 0.000 0.475 10 L N 6.505 127.680 121.223 -0.081 0.000 2.282 10 L HA 0.627 4.967 4.340 0.000 0.000 0.288 10 L C 0.317 177.146 176.870 -0.070 0.000 1.033 10 L CA -0.491 54.305 54.840 -0.073 0.000 0.807 10 L CB 1.482 43.488 42.059 -0.089 0.000 1.209 10 L HN 0.619 nan 8.230 nan 0.000 0.423 11 A N 1.522 124.315 122.820 -0.044 0.000 2.305 11 A HA 0.608 4.928 4.320 0.000 0.000 0.322 11 A C 0.652 178.221 177.584 -0.024 0.000 1.187 11 A CA -0.144 51.874 52.037 -0.032 0.000 0.825 11 A CB 0.909 19.894 19.000 -0.024 0.000 1.164 11 A HN 0.841 nan 8.150 nan 0.000 0.498 12 T N -1.016 113.528 114.554 -0.017 0.000 2.954 12 T HA 0.561 4.911 4.350 0.000 0.000 0.252 12 T C 0.871 175.536 174.700 -0.058 0.000 0.983 12 T CA 0.954 63.042 62.100 -0.021 0.000 0.941 12 T CB 0.075 68.960 68.868 0.027 0.000 1.141 12 T HN 2.326 nan 8.240 nan 0.000 0.500 13 G N -0.330 108.434 108.800 -0.060 0.000 2.302 13 G HA2 0.501 4.461 3.960 0.000 0.000 0.264 13 G HA3 0.501 4.461 3.960 0.000 0.000 0.264 13 G C -0.077 174.785 174.900 -0.064 0.000 1.335 13 G CA -0.016 45.042 45.100 -0.070 0.000 0.982 13 G HN 1.709 nan 8.290 nan 0.000 0.473 14 G N -2.562 106.200 108.800 -0.064 0.000 2.662 14 G HA2 0.329 4.289 3.960 0.000 0.000 0.686 14 G HA3 0.329 4.289 3.960 0.000 0.000 0.686 14 G C 0.641 175.539 174.900 -0.003 0.000 1.271 14 G CA 0.817 45.900 45.100 -0.028 0.000 0.816 14 G HN 2.020 nan 8.290 nan 0.000 0.608 15 T N -0.122 114.441 114.554 0.015 0.000 3.118 15 T HA 0.110 4.461 4.350 0.000 0.000 0.260 15 T C 2.336 177.048 174.700 0.021 0.000 1.139 15 T CA 1.383 63.493 62.100 0.017 0.000 1.085 15 T CB -0.387 68.495 68.868 0.023 0.000 0.934 15 T HN 0.648 nan 8.240 nan 0.000 0.518 16 I N 0.615 121.201 120.570 0.026 0.000 2.916 16 I HA 0.174 4.344 4.170 0.000 0.000 0.267 16 I C 0.921 177.048 176.117 0.016 0.000 1.263 16 I CA -0.027 61.289 61.300 0.027 0.000 1.471 16 I CB -0.272 37.749 38.000 0.035 0.000 1.089 16 I HN 0.253 nan 8.210 nan 0.000 0.468 36 V N 0.462 120.370 119.914 -0.010 0.000 2.970 36 V HA 0.018 4.138 4.120 0.000 0.000 0.260 36 V C 1.973 178.062 176.094 -0.008 0.000 1.100 36 V CA 2.353 64.646 62.300 -0.011 0.000 1.122 36 V CB -0.138 31.675 31.823 -0.016 0.000 0.721 36 V HN 0.697 nan 8.190 nan 0.000 0.483 37 E N -0.213 119.983 120.200 -0.007 0.000 2.285 37 E HA -0.091 4.259 4.350 0.000 0.000 0.194 37 E C 2.137 178.736 176.600 -0.002 0.000 0.997 37 E CA 1.404 57.801 56.400 -0.005 0.000 0.845 37 E CB -0.491 29.206 29.700 -0.005 0.000 0.782 37 E HN 0.624 nan 8.360 nan 0.000 0.491 38 T N 2.715 117.268 114.554 -0.001 0.000 2.701 38 T HA -0.101 4.249 4.350 0.000 0.000 0.263 38 T C 2.191 176.893 174.700 0.004 0.000 1.040 38 T CA 1.401 63.502 62.100 0.001 0.000 1.147 38 T CB -0.364 68.505 68.868 0.000 0.000 0.865 38 T HN 0.283 nan 8.240 nan 0.000 0.426 39 L N -0.176 121.050 121.223 0.004 0.000 2.191 39 L HA 0.096 4.436 4.340 0.000 0.000 0.212 39 L C 2.313 179.191 176.870 0.012 0.000 1.103 39 L CA 1.329 56.175 54.840 0.009 0.000 0.769 39 L CB -0.954 41.111 42.059 0.009 0.000 0.908 39 L HN 0.150 nan 8.230 nan 0.000 0.438 40 I N 0.169 120.743 120.570 0.007 0.000 2.179 40 I HA -0.209 3.961 4.170 0.000 0.000 0.242 40 I C 2.663 178.788 176.117 0.013 0.000 1.088 40 I CA 1.107 62.412 61.300 0.009 0.000 1.357 40 I CB -0.434 37.567 38.000 0.001 0.000 1.051 40 I HN 0.384 nan 8.210 nan 0.000 0.409 41 Q N 0.565 120.371 119.800 0.009 0.000 2.369 41 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 41 Q C 2.276 178.283 176.000 0.012 0.000 0.963 41 Q CA 1.275 57.084 55.803 0.010 0.000 0.894 41 Q CB -0.269 28.473 28.738 0.006 0.000 0.965 41 Q HN 0.550 nan 8.270 nan 0.000 0.475 42 A N 0.336 123.163 122.820 0.013 0.000 2.066 42 A HA 0.042 4.362 4.320 0.000 0.000 0.218 42 A C 1.042 178.637 177.584 0.018 0.000 1.157 42 A CA 0.470 52.515 52.037 0.013 0.000 0.670 42 A CB 0.428 19.435 19.000 0.012 0.000 0.804 42 A HN 0.110 nan 8.150 nan 0.000 0.453 43 V N 1.537 121.468 119.914 0.029 0.000 2.289 43 V HA 0.208 4.329 4.120 0.000 0.000 0.272 43 V C -1.858 174.267 176.094 0.051 0.000 1.026 43 V CA -0.928 61.399 62.300 0.045 0.000 0.807 43 V CB 1.283 33.150 31.823 0.073 0.000 1.044 43 V HN 0.283 nan 8.190 nan 0.000 0.443 44 P HA -0.029 nan 4.420 nan 0.000 0.233 44 P C 0.865 178.199 177.300 0.057 0.000 1.167 44 P CA 0.664 63.786 63.100 0.036 0.000 0.770 44 P CB 0.650 32.363 31.700 0.021 0.000 0.837 45 E N -0.099 120.152 120.200 0.086 0.000 2.418 45 E HA -0.019 4.331 4.350 0.000 0.000 0.197 45 E C 1.924 178.658 176.600 0.224 0.000 1.026 45 E CA 0.464 56.952 56.400 0.147 0.000 0.862 45 E CB -0.900 28.867 29.700 0.112 0.000 0.799 45 E HN 0.293 nan 8.360 nan 0.000 0.518 46 L N 0.412 121.728 121.223 0.154 0.000 2.275 46 L HA -0.125 4.215 4.340 0.000 0.000 0.215 46 L C 1.803 178.689 176.870 0.026 0.000 1.119 46 L CA 0.975 55.855 54.840 0.067 0.000 0.790 46 L CB -0.283 41.797 42.059 0.034 0.000 0.919 46 L HN 0.083 nan 8.230 nan 0.000 0.443 47 K N -0.200 120.224 120.400 0.039 0.000 2.280 47 K HA -0.125 4.195 4.320 0.000 0.000 0.202 47 K C 1.982 178.593 176.600 0.020 0.000 1.047 47 K CA 1.725 58.025 56.287 0.022 0.000 0.942 47 K CB -0.229 32.285 32.500 0.023 0.000 0.739 47 K HN 0.459 nan 8.250 nan 0.000 0.457 48 T N -1.651 112.926 114.554 0.038 0.000 3.067 48 T HA 0.110 4.460 4.350 0.000 0.000 0.257 48 T C 1.743 176.448 174.700 0.007 0.000 1.105 48 T CA 0.218 62.339 62.100 0.035 0.000 1.104 48 T CB -0.010 68.900 68.868 0.069 0.000 0.925 48 T HN 0.035 nan 8.240 nan 0.000 0.498 49 L N 0.382 121.590 121.223 -0.025 0.000 2.200 49 L HA 0.603 4.943 4.340 0.000 0.000 0.200 49 L C 1.367 178.201 176.870 -0.060 0.000 1.072 49 L CA 0.513 55.306 54.840 -0.079 0.000 0.787 49 L CB -0.253 41.693 42.059 -0.189 0.000 0.957 49 L HN 0.468 nan 8.230 nan 0.000 0.459 50 A N -1.203 121.588 122.820 -0.049 0.000 2.536 50 A HA 0.492 4.812 4.320 0.000 0.000 0.293 50 A C -1.451 176.118 177.584 -0.026 0.000 1.119 50 A CA -0.698 51.316 52.037 -0.038 0.000 0.654 50 A CB 0.709 19.681 19.000 -0.048 0.000 1.291 50 A HN 0.036 nan 8.150 nan 0.000 0.439 51 N N 1.528 120.214 118.700 -0.022 0.000 2.437 51 N HA 0.372 5.112 4.740 0.000 0.000 0.243 51 N C -0.670 174.828 175.510 -0.020 0.000 1.041 51 N CA -0.106 52.934 53.050 -0.017 0.000 0.940 51 N CB 0.538 39.017 38.487 -0.014 0.000 1.133 51 N HN 0.470 nan 8.380 nan 0.000 0.506 52 I N 1.493 122.051 120.570 -0.019 0.000 2.395 52 I HA 0.199 4.369 4.170 0.000 0.000 0.289 52 I C 0.675 176.781 176.117 -0.018 0.000 1.023 52 I CA -0.397 60.890 61.300 -0.021 0.000 1.350 52 I CB 0.562 38.550 38.000 -0.019 0.000 1.409 52 I HN 0.198 nan 8.210 nan 0.000 0.507 53 K N 3.771 124.158 120.400 -0.021 0.000 2.345 53 K HA 0.704 5.024 4.320 0.000 0.000 0.255 53 K C -0.390 176.197 176.600 -0.022 0.000 0.934 53 K CA -0.405 55.870 56.287 -0.019 0.000 0.801 53 K CB 1.927 34.416 32.500 -0.019 0.000 1.137 53 K HN 0.783 nan 8.250 nan 0.000 0.424 54 G N 2.130 110.919 108.800 -0.019 0.000 2.400 54 G HA2 0.573 4.533 3.960 0.000 0.000 0.333 54 G HA3 0.573 4.533 3.960 0.000 0.000 0.333 54 G C -1.361 173.527 174.900 -0.020 0.000 1.143 54 G CA -0.300 44.788 45.100 -0.020 0.000 0.914 54 G HN 0.586 nan 8.290 nan 0.000 0.480 55 E N 0.290 120.475 120.200 -0.023 0.000 2.363 55 E HA 0.282 4.633 4.350 0.000 0.000 0.281 55 E C -1.447 175.138 176.600 -0.024 0.000 0.953 55 E CA -0.629 55.758 56.400 -0.022 0.000 0.778 55 E CB 2.039 31.725 29.700 -0.023 0.000 1.220 55 E HN 0.466 nan 8.360 nan 0.000 0.431 56 Q N 3.795 123.584 119.800 -0.020 0.000 2.333 56 Q HA 0.361 4.701 4.340 0.000 0.000 0.265 56 Q C -0.619 175.370 176.000 -0.018 0.000 0.989 56 Q CA -0.407 55.384 55.803 -0.020 0.000 0.842 56 Q CB 1.758 30.486 28.738 -0.017 0.000 1.262 56 Q HN 0.517 nan 8.270 nan 0.000 0.451 57 V N 2.471 122.374 119.914 -0.020 0.000 2.685 57 V HA 0.359 4.479 4.120 0.000 0.000 0.244 57 V C 0.387 176.472 176.094 -0.015 0.000 1.054 57 V CA 1.242 63.532 62.300 -0.016 0.000 1.076 57 V CB 0.483 32.297 31.823 -0.016 0.000 0.725 57 V HN 0.797 nan 8.190 nan 0.000 0.467 58 A N -1.154 121.655 122.820 -0.018 0.000 2.588 58 A HA 0.766 5.086 4.320 0.000 0.000 0.290 58 A C -0.542 177.026 177.584 -0.026 0.000 1.136 58 A CA 0.134 52.158 52.037 -0.021 0.000 0.681 58 A CB 1.713 20.699 19.000 -0.023 0.000 1.282 58 A HN 0.009 nan 8.150 nan 0.000 0.421 59 S N 0.380 116.063 115.700 -0.029 0.000 2.440 59 S HA 0.551 5.021 4.470 0.000 0.000 0.142 59 S C -0.837 173.742 174.600 -0.036 0.000 1.578 59 S CA -0.198 57.983 58.200 -0.031 0.000 1.260 59 S CB -0.954 62.233 63.200 -0.023 0.000 1.407 59 S HN 1.274 nan 8.310 nan 0.000 0.392 60 I N -0.618 119.921 120.570 -0.051 0.000 2.994 60 I HA 0.876 5.046 4.170 0.000 0.000 0.306 60 I C 0.368 176.439 176.117 -0.077 0.000 1.195 60 I CA -1.415 59.853 61.300 -0.054 0.000 1.001 60 I CB 1.467 39.437 38.000 -0.050 0.000 1.244 60 I HN 0.351 nan 8.210 nan 0.000 0.437 61 G N 1.523 110.287 108.800 -0.061 0.000 2.441 61 G HA2 0.257 4.217 3.960 0.000 0.000 0.243 61 G HA3 0.257 4.217 3.960 0.000 0.000 0.243 61 G C 0.968 175.813 174.900 -0.093 0.000 1.281 61 G CA 0.110 45.170 45.100 -0.066 0.000 0.854 61 G HN 0.971 nan 8.290 nan 0.000 0.560 62 S N 0.833 116.456 115.700 -0.130 0.000 2.440 62 S HA -0.176 4.294 4.470 0.000 0.000 0.238 62 S C 1.833 176.421 174.600 -0.020 0.000 1.010 62 S CA 1.526 59.639 58.200 -0.145 0.000 0.972 62 S CB -0.116 63.009 63.200 -0.126 0.000 0.774 62 S HN 0.786 nan 8.310 nan 0.000 0.501 63 E N 2.012 122.205 120.200 -0.011 0.000 2.338 63 E HA -0.111 4.239 4.350 0.000 0.000 0.197 63 E C 0.749 177.345 176.600 -0.006 0.000 1.007 63 E CA 0.828 57.230 56.400 0.002 0.000 0.849 63 E CB -0.576 29.123 29.700 -0.002 0.000 0.774 63 E HN 0.569 nan 8.360 nan 0.000 0.506 64 N N 0.352 119.041 118.700 -0.019 0.000 2.203 64 N HA 0.076 4.816 4.740 0.000 0.000 0.207 64 N C 0.054 175.551 175.510 -0.022 0.000 1.130 64 N CA -0.225 52.813 53.050 -0.020 0.000 0.861 64 N CB 0.143 38.615 38.487 -0.024 0.000 1.005 64 N HN 0.172 nan 8.380 nan 0.000 0.507 65 M N 2.050 121.638 119.600 -0.019 0.000 2.252 65 M HA 0.018 4.498 4.480 0.000 0.000 0.348 65 M C 0.295 176.589 176.300 -0.010 0.000 1.334 65 M CA 0.101 55.395 55.300 -0.009 0.000 1.071 65 M CB 0.181 32.809 32.600 0.047 0.000 1.763 65 M HN 0.123 nan 8.290 nan 0.000 0.452 66 T N 1.006 115.542 114.554 -0.030 0.000 2.940 66 T HA 0.441 4.791 4.350 0.000 0.000 0.288 66 T C 0.761 175.410 174.700 -0.084 0.000 1.045 66 T CA -0.408 61.668 62.100 -0.040 0.000 1.018 66 T CB 1.356 70.207 68.868 -0.029 0.000 1.151 66 T HN 0.621 nan 8.240 nan 0.000 0.529 67 S N 0.483 116.139 115.700 -0.074 0.000 2.382 67 S HA -0.160 4.310 4.470 0.000 0.000 0.228 67 S C 1.689 176.216 174.600 -0.121 0.000 1.027 67 S CA 1.968 60.101 58.200 -0.112 0.000 0.991 67 S CB -0.906 62.284 63.200 -0.017 0.000 0.823 67 S HN 0.888 nan 8.310 nan 0.000 0.469 68 D N 0.726 121.089 120.400 -0.062 0.000 2.219 68 D HA -0.055 4.585 4.640 0.000 0.000 0.205 68 D C 1.837 178.102 176.300 -0.059 0.000 0.970 68 D CA 0.867 54.843 54.000 -0.040 0.000 0.851 68 D CB -0.694 40.097 40.800 -0.016 0.000 0.943 68 D HN 0.410 nan 8.370 nan 0.000 0.488 69 V N 0.748 120.615 119.914 -0.078 0.000 2.591 69 V HA -0.087 4.033 4.120 0.000 0.000 0.249 69 V C 2.704 178.729 176.094 -0.115 0.000 1.053 69 V CA 0.726 62.984 62.300 -0.070 0.000 1.068 69 V CB -0.425 31.369 31.823 -0.049 0.000 0.689 69 V HN 0.187 nan 8.190 nan 0.000 0.462 70 L N -0.747 120.327 121.223 -0.249 0.000 2.201 70 L HA -0.127 4.213 4.340 0.000 0.000 0.212 70 L C 2.301 178.960 176.870 -0.352 0.000 1.105 70 L CA 1.218 55.769 54.840 -0.481 0.000 0.775 70 L CB -0.369 41.010 42.059 -1.133 0.000 0.913 70 L HN 0.329 nan 8.230 nan 0.000 0.440 71 L N -0.976 120.145 121.223 -0.170 0.000 2.044 71 L HA -0.158 4.182 4.340 0.000 0.000 0.205 71 L C 2.602 179.496 176.870 0.041 0.000 1.075 71 L CA 1.364 56.231 54.840 0.045 0.000 0.747 71 L CB -0.670 41.425 42.059 0.059 0.000 0.903 71 L HN 0.218 nan 8.230 nan 0.000 0.435 72 T N 0.307 114.862 114.554 0.000 0.000 2.708 72 T HA -0.205 4.145 4.350 0.000 0.000 0.266 72 T C 1.798 176.507 174.700 0.014 0.000 1.037 72 T CA 1.405 63.510 62.100 0.008 0.000 1.146 72 T CB -0.278 68.587 68.868 -0.005 0.000 0.865 72 T HN 0.111 nan 8.240 nan 0.000 0.435 73 L N 1.183 122.409 121.223 0.006 0.000 1.994 73 L HA -0.031 4.309 4.340 0.000 0.000 0.208 73 L C 2.626 179.528 176.870 0.054 0.000 1.071 73 L CA 2.037 56.889 54.840 0.021 0.000 0.745 73 L CB -1.115 40.960 42.059 0.027 0.000 0.892 73 L HN 0.205 nan 8.230 nan 0.000 0.431 74 S N -0.833 114.929 115.700 0.103 0.000 2.370 74 S HA -0.242 4.228 4.470 0.000 0.000 0.226 74 S C 2.058 176.716 174.600 0.097 0.000 1.033 74 S CA 1.706 59.999 58.200 0.156 0.000 1.011 74 S CB -0.264 63.119 63.200 0.306 0.000 0.852 74 S HN 0.564 nan 8.310 nan 0.000 0.457 75 K N 0.161 120.608 120.400 0.079 0.000 2.147 75 K HA -0.048 4.272 4.320 0.000 0.000 0.205 75 K C 2.423 179.043 176.600 0.033 0.000 1.049 75 K CA 1.218 57.536 56.287 0.052 0.000 0.936 75 K CB -0.158 32.369 32.500 0.044 0.000 0.722 75 K HN 0.142 nan 8.250 nan 0.000 0.446 76 R N 1.214 121.730 120.500 0.027 0.000 2.090 76 R HA -0.042 4.298 4.340 0.000 0.000 0.228 76 R C 1.871 178.176 176.300 0.008 0.000 1.110 76 R CA 1.082 57.189 56.100 0.012 0.000 0.973 76 R CB -0.617 29.685 30.300 0.003 0.000 0.869 76 R HN -0.054 nan 8.270 nan 0.000 0.440 77 V N 1.582 121.505 119.914 0.014 0.000 2.295 77 V HA -0.249 3.871 4.120 0.000 0.000 0.246 77 V C 1.752 177.854 176.094 0.013 0.000 1.049 77 V CA 2.131 64.436 62.300 0.008 0.000 1.024 77 V CB -0.630 31.205 31.823 0.020 0.000 0.648 77 V HN 0.377 nan 8.190 nan 0.000 0.447 78 N N -0.078 118.636 118.700 0.024 0.000 2.166 78 N HA -0.192 4.548 4.740 0.000 0.000 0.186 78 N C 1.893 177.410 175.510 0.011 0.000 1.019 78 N CA 1.514 54.576 53.050 0.020 0.000 0.856 78 N CB -0.257 38.245 38.487 0.025 0.000 0.993 78 N HN 0.657 nan 8.380 nan 0.000 0.426 79 E N 0.637 120.843 120.200 0.010 0.000 2.072 79 E HA -0.079 4.271 4.350 0.000 0.000 0.191 79 E C 1.930 178.531 176.600 0.001 0.000 0.985 79 E CA 0.619 57.022 56.400 0.005 0.000 0.801 79 E CB 0.040 29.743 29.700 0.005 0.000 0.750 79 E HN 0.263 nan 8.360 nan 0.000 0.452 80 L N 0.467 121.689 121.223 -0.002 0.000 2.072 80 L HA -0.136 4.204 4.340 0.000 0.000 0.205 80 L C 2.472 179.338 176.870 -0.006 0.000 1.079 80 L CA 0.678 55.514 54.840 -0.007 0.000 0.752 80 L CB -0.250 41.801 42.059 -0.013 0.000 0.906 80 L HN 0.231 nan 8.230 nan 0.000 0.436 81 L N -0.348 120.873 121.223 -0.004 0.000 2.362 81 L HA -0.113 4.227 4.340 0.000 0.000 0.219 81 L C 2.600 179.469 176.870 -0.001 0.000 1.134 81 L CA 0.606 55.444 54.840 -0.002 0.000 0.807 81 L CB -0.620 41.441 42.059 0.002 0.000 0.927 81 L HN 0.233 nan 8.230 nan 0.000 0.447 82 A N -0.104 122.715 122.820 -0.001 0.000 2.119 82 A HA -0.005 4.315 4.320 0.000 0.000 0.216 82 A C 1.210 178.793 177.584 -0.003 0.000 1.152 82 A CA 0.186 52.222 52.037 -0.001 0.000 0.708 82 A CB -0.159 18.841 19.000 0.000 0.000 0.805 82 A HN 0.270 nan 8.150 nan 0.000 0.460 83 R N 0.395 120.892 120.500 -0.004 0.000 2.539 83 R HA 0.235 4.575 4.340 0.000 0.000 0.275 83 R C 1.310 177.607 176.300 -0.006 0.000 1.077 83 R CA 0.447 56.544 56.100 -0.005 0.000 1.097 83 R CB 0.642 30.938 30.300 -0.006 0.000 1.018 83 R HN 0.444 nan 8.270 nan 0.000 0.483 84 S N 0.127 115.823 115.700 -0.006 0.000 2.489 84 S HA -0.106 4.364 4.470 0.000 0.000 0.228 84 S C 0.927 175.522 174.600 -0.007 0.000 0.995 84 S CA 0.785 58.982 58.200 -0.006 0.000 0.934 84 S CB -0.016 63.181 63.200 -0.005 0.000 0.771 84 S HN 0.758 nan 8.310 nan 0.000 0.522 85 D N 1.116 121.512 120.400 -0.008 0.000 2.336 85 D HA 0.150 4.790 4.640 0.000 0.000 0.228 85 D C -0.132 176.161 176.300 -0.011 0.000 1.120 85 D CA -0.248 53.747 54.000 -0.009 0.000 0.839 85 D CB -0.005 40.790 40.800 -0.008 0.000 0.932 85 D HN 0.295 nan 8.370 nan 0.000 0.509 86 V N 1.107 121.014 119.914 -0.011 0.000 2.525 86 V HA 0.169 4.289 4.120 0.000 0.000 0.299 86 V C 0.030 176.116 176.094 -0.013 0.000 1.034 86 V CA -0.685 61.606 62.300 -0.014 0.000 0.863 86 V CB 2.117 33.932 31.823 -0.014 0.000 0.999 86 V HN -0.092 nan 8.190 nan 0.000 0.423 87 D N 3.086 123.477 120.400 -0.015 0.000 2.338 87 D HA 0.287 4.927 4.640 0.000 0.000 0.208 87 D C 0.811 177.103 176.300 -0.014 0.000 0.997 87 D CA 1.121 55.113 54.000 -0.014 0.000 0.880 87 D CB 1.601 42.392 40.800 -0.015 0.000 0.980 87 D HN 0.725 nan 8.370 nan 0.000 0.509 88 G N -0.450 108.338 108.800 -0.020 0.000 2.576 88 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 88 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 88 G C -1.850 173.029 174.900 -0.034 0.000 1.442 88 G CA -0.428 44.659 45.100 -0.022 0.000 0.792 88 G HN -0.076 nan 8.290 nan 0.000 0.491 89 V N -0.066 119.822 119.914 -0.043 0.000 2.638 89 V HA 0.617 4.737 4.120 0.000 0.000 0.306 89 V C -0.449 175.585 176.094 -0.100 0.000 1.052 89 V CA -0.710 61.548 62.300 -0.069 0.000 0.885 89 V CB 1.814 33.592 31.823 -0.075 0.000 0.999 89 V HN 0.672 nan 8.190 nan 0.000 0.424 90 V N 6.022 125.869 119.914 -0.111 0.000 2.417 90 V HA 0.531 4.651 4.120 0.000 0.000 0.291 90 V C -0.264 175.713 176.094 -0.195 0.000 1.024 90 V CA -0.379 61.840 62.300 -0.134 0.000 0.861 90 V CB 1.733 33.503 31.823 -0.088 0.000 0.985 90 V HN 0.677 nan 8.190 nan 0.000 0.436 91 I N 4.505 124.880 120.570 -0.326 0.000 2.355 91 I HA 0.317 4.487 4.170 0.000 0.000 0.288 91 I C 0.530 176.518 176.117 -0.214 0.000 0.999 91 I CA -0.372 60.688 61.300 -0.400 0.000 1.163 91 I CB 1.997 39.445 38.000 -0.919 0.000 1.316 91 I HN 0.677 nan 8.210 nan 0.000 0.454 92 T N 2.566 117.072 114.554 -0.081 0.000 2.794 92 T HA 0.324 4.674 4.350 0.000 0.000 0.296 92 T C -0.380 174.384 174.700 0.107 0.000 0.949 92 T CA -0.272 61.837 62.100 0.015 0.000 1.101 92 T CB 1.000 69.869 68.868 0.001 0.000 0.905 92 T HN 0.564 nan 8.240 nan 0.000 0.516 93 H N 1.020 120.120 119.070 0.051 0.000 3.008 93 H HA 0.519 5.075 4.556 0.000 0.000 0.354 93 H C 0.228 175.609 175.328 0.089 0.000 1.252 93 H CA -0.459 55.650 56.048 0.102 0.000 1.117 93 H CB 1.901 31.812 29.762 0.248 0.000 1.857 93 H HN 0.954 nan 8.280 nan 0.000 0.547 94 G N -0.309 108.424 108.800 -0.112 0.000 2.599 94 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 94 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 94 G C 1.025 176.096 174.900 0.285 0.000 1.200 94 G CA 0.270 45.397 45.100 0.046 0.000 0.896 94 G HN 0.655 nan 8.290 nan 0.000 0.536 95 T N -2.451 112.253 114.554 0.250 0.000 3.035 95 T HA -0.014 4.336 4.350 0.000 0.000 0.259 95 T C 1.429 176.328 174.700 0.332 0.000 1.078 95 T CA 1.224 63.562 62.100 0.396 0.000 1.132 95 T CB -0.018 69.088 68.868 0.397 0.000 0.900 95 T HN 0.301 nan 8.240 nan 0.000 0.480 96 D N 2.820 123.334 120.400 0.190 0.000 2.133 96 D HA -0.073 4.567 4.640 0.000 0.000 0.195 96 D C 1.733 178.118 176.300 0.142 0.000 0.997 96 D CA 2.026 56.099 54.000 0.121 0.000 0.840 96 D CB -0.392 40.447 40.800 0.065 0.000 0.947 96 D HN 0.712 nan 8.370 nan 0.000 0.452 97 T N -1.765 112.915 114.554 0.209 0.000 3.355 97 T HA 0.230 4.580 4.350 0.000 0.000 0.276 97 T C 0.990 175.818 174.700 0.213 0.000 1.003 97 T CA -0.431 61.788 62.100 0.199 0.000 0.943 97 T CB -0.179 68.790 68.868 0.169 0.000 1.158 97 T HN -0.126 nan 8.240 nan 0.000 0.513 98 L N 1.156 122.515 121.223 0.227 0.000 2.610 98 L HA 0.270 4.610 4.340 0.000 0.000 0.232 98 L C 1.098 177.972 176.870 0.007 0.000 1.149 98 L CA 1.046 55.904 54.840 0.030 0.000 0.872 98 L CB -0.377 41.749 42.059 0.112 0.000 0.992 98 L HN 0.171 nan 8.230 nan 0.000 0.447 99 D N -0.675 119.782 120.400 0.095 0.000 2.120 99 D HA -0.114 4.527 4.640 0.000 0.000 0.202 99 D C 1.891 178.192 176.300 0.001 0.000 0.972 99 D CA 1.014 55.051 54.000 0.061 0.000 0.837 99 D CB 0.239 41.080 40.800 0.069 0.000 0.989 99 D HN 0.320 nan 8.370 nan 0.000 0.469 100 E N 0.510 120.717 120.200 0.011 0.000 2.005 100 E HA -0.030 4.320 4.350 0.000 0.000 0.191 100 E C 2.205 178.796 176.600 -0.014 0.000 0.987 100 E CA 0.960 57.382 56.400 0.037 0.000 0.814 100 E CB -0.323 29.411 29.700 0.056 0.000 0.772 100 E HN -0.055 nan 8.360 nan 0.000 0.453 101 S N 1.247 116.864 115.700 -0.138 0.000 2.393 101 S HA -0.195 4.275 4.470 0.000 0.000 0.235 101 S C -0.817 173.515 174.600 -0.448 0.000 1.061 101 S CA 2.183 60.224 58.200 -0.266 0.000 1.129 101 S CB -1.501 61.445 63.200 -0.423 0.000 1.011 101 S HN 0.168 nan 8.310 nan 0.000 0.436 102 P HA -0.121 nan 4.420 nan 0.000 0.215 102 P C 1.264 178.417 177.300 -0.244 0.000 1.153 102 P CA 1.051 63.580 63.100 -0.952 0.000 0.853 102 P CB -0.096 31.114 31.700 -0.817 0.000 0.788 103 Y N -0.989 119.174 120.300 -0.230 0.000 2.293 103 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 103 Y C 2.166 178.026 175.900 -0.066 0.000 1.137 103 Y CA 0.966 58.989 58.100 -0.127 0.000 1.202 103 Y CB -1.004 37.387 38.460 -0.115 0.000 0.990 103 Y HN -0.164 nan 8.280 nan 0.000 0.537 104 F N -0.132 119.705 119.950 -0.188 0.000 2.095 104 F HA -0.238 4.289 4.527 0.000 0.000 0.298 104 F C 1.723 177.410 175.800 -0.189 0.000 1.104 104 F CA 1.738 59.609 58.000 -0.215 0.000 1.232 104 F CB -0.510 38.428 39.000 -0.102 0.000 0.987 104 F HN 0.030 nan 8.300 nan 0.000 0.475 105 L N 0.388 121.719 121.223 0.179 0.000 2.291 105 L HA -0.134 4.206 4.340 0.000 0.000 0.214 105 L C 1.973 178.843 176.870 -0.000 0.000 1.120 105 L CA 1.249 56.178 54.840 0.148 0.000 0.799 105 L CB -1.296 40.943 42.059 0.300 0.000 0.925 105 L HN 0.176 nan 8.230 nan 0.000 0.446 106 N N -0.444 118.205 118.700 -0.084 0.000 2.289 106 N HA -0.147 4.593 4.740 0.000 0.000 0.184 106 N C 1.567 177.006 175.510 -0.118 0.000 1.016 106 N CA 1.256 54.251 53.050 -0.091 0.000 0.872 106 N CB 0.034 38.452 38.487 -0.115 0.000 0.973 106 N HN 0.329 nan 8.380 nan 0.000 0.433 107 L N -1.494 119.561 121.223 -0.280 0.000 2.408 107 L HA 0.142 4.482 4.340 0.000 0.000 0.215 107 L C 1.763 178.542 176.870 -0.152 0.000 1.081 107 L CA 1.099 55.797 54.840 -0.236 0.000 0.840 107 L CB -0.149 41.575 42.059 -0.560 0.000 1.002 107 L HN 0.256 nan 8.230 nan 0.000 0.468 108 T N -3.925 110.507 114.554 -0.204 0.000 3.022 108 T HA 0.181 4.531 4.350 0.000 0.000 0.250 108 T C 0.647 175.336 174.700 -0.020 0.000 1.060 108 T CA -0.126 61.897 62.100 -0.129 0.000 1.013 108 T CB -0.027 68.723 68.868 -0.196 0.000 0.982 108 T HN -0.093 nan 8.240 nan 0.000 0.508 109 V N 2.725 122.644 119.914 0.008 0.000 2.470 109 V HA 0.236 4.356 4.120 0.000 0.000 0.276 109 V C 0.615 176.725 176.094 0.027 0.000 1.040 109 V CA -0.160 62.161 62.300 0.035 0.000 1.008 109 V CB 0.767 32.623 31.823 0.056 0.000 0.990 109 V HN 0.427 nan 8.190 nan 0.000 0.477 110 K N 3.137 123.549 120.400 0.020 0.000 2.827 110 K HA 0.316 4.636 4.320 0.000 0.000 0.222 110 K C 0.167 176.773 176.600 0.011 0.000 1.114 110 K CA 0.076 56.369 56.287 0.010 0.000 1.206 110 K CB 0.547 33.048 32.500 0.003 0.000 1.035 110 K HN 0.568 nan 8.250 nan 0.000 0.464 111 S N -0.263 115.449 115.700 0.021 0.000 2.556 111 S HA 0.184 4.654 4.470 0.000 0.000 0.271 111 S C -0.562 174.055 174.600 0.029 0.000 1.135 111 S CA -0.728 57.483 58.200 0.018 0.000 0.858 111 S CB 1.410 64.619 63.200 0.014 0.000 1.114 111 S HN 0.104 nan 8.310 nan 0.000 0.468 112 D N 1.723 122.136 120.400 0.022 0.000 2.347 112 D HA 0.135 4.775 4.640 0.000 0.000 0.213 112 D C 0.050 176.361 176.300 0.019 0.000 0.985 112 D CA 0.550 54.567 54.000 0.029 0.000 0.879 112 D CB 0.208 41.018 40.800 0.016 0.000 0.919 112 D HN 0.464 nan 8.370 nan 0.000 0.526 113 K N 1.706 122.114 120.400 0.013 0.000 2.436 113 K HA 0.131 4.451 4.320 0.000 0.000 0.275 113 K C -2.454 174.152 176.600 0.011 0.000 0.999 113 K CA -1.285 55.006 56.287 0.007 0.000 0.980 113 K CB 0.289 32.790 32.500 0.002 0.000 0.919 113 K HN -0.088 nan 8.250 nan 0.000 0.484 114 P HA 0.012 nan 4.420 nan 0.000 0.271 114 P C -0.979 176.328 177.300 0.012 0.000 1.220 114 P CA -0.177 62.932 63.100 0.015 0.000 0.768 114 P CB 0.605 32.317 31.700 0.019 0.000 0.848 115 V N 5.182 125.114 119.914 0.029 0.000 2.326 115 V HA 0.223 4.344 4.120 0.000 0.000 0.281 115 V C -0.017 176.113 176.094 0.060 0.000 1.015 115 V CA -0.568 61.746 62.300 0.023 0.000 0.823 115 V CB 1.769 33.630 31.823 0.063 0.000 1.009 115 V HN 0.214 nan 8.190 nan 0.000 0.436 116 V N 5.621 125.534 119.914 -0.002 0.000 2.334 116 V HA 0.462 4.582 4.120 0.000 0.000 0.281 116 V C -0.256 175.829 176.094 -0.015 0.000 1.016 116 V CA -0.522 61.802 62.300 0.040 0.000 0.832 116 V CB 1.123 32.955 31.823 0.016 0.000 0.999 116 V HN 0.624 nan 8.190 nan 0.000 0.439 117 F N 3.635 123.557 119.950 -0.047 0.000 2.429 117 F HA 0.550 5.077 4.527 0.000 0.000 0.348 117 F C 0.337 176.093 175.800 -0.074 0.000 1.109 117 F CA 0.142 58.103 58.000 -0.065 0.000 1.232 117 F CB 1.552 40.482 39.000 -0.117 0.000 1.157 117 F HN 0.323 nan 8.300 nan 0.000 0.564 118 V N 2.754 122.718 119.914 0.084 0.000 2.925 118 V HA 0.929 5.049 4.120 0.000 0.000 0.311 118 V C -1.146 174.982 176.094 0.057 0.000 1.104 118 V CA -0.337 61.984 62.300 0.034 0.000 0.954 118 V CB 1.720 33.548 31.823 0.009 0.000 1.022 118 V HN 0.985 nan 8.190 nan 0.000 0.427 119 A N 4.226 127.064 122.820 0.029 0.000 2.533 119 A HA 1.085 5.406 4.320 0.000 0.000 0.293 119 A C -0.879 176.746 177.584 0.070 0.000 1.228 119 A CA -0.261 51.816 52.037 0.067 0.000 0.689 119 A CB 1.740 20.792 19.000 0.086 0.000 1.303 119 A HN 2.280 nan 8.150 nan 0.000 0.444 120 A N -0.516 122.362 122.820 0.096 0.000 2.488 120 A HA 0.602 4.922 4.320 0.000 0.000 0.298 120 A C 0.026 177.676 177.584 0.111 0.000 1.044 120 A CA -0.446 51.646 52.037 0.091 0.000 0.693 120 A CB 0.987 20.025 19.000 0.062 0.000 1.272 120 A HN 0.683 nan 8.150 nan 0.000 0.402 121 M N 0.599 120.267 119.600 0.113 0.000 2.476 121 M HA 0.121 4.601 4.480 0.000 0.000 0.262 121 M C 0.686 177.023 176.300 0.062 0.000 1.111 121 M CA 1.172 56.532 55.300 0.100 0.000 1.127 121 M CB -0.624 32.035 32.600 0.099 0.000 1.376 121 M HN 0.692 nan 8.290 nan 0.000 0.465 122 R N 0.760 121.291 120.500 0.052 0.000 2.589 122 R HA 0.402 4.742 4.340 0.000 0.000 0.293 122 R C -2.310 174.009 176.300 0.031 0.000 0.963 122 R CA -1.764 54.357 56.100 0.035 0.000 0.905 122 R CB 0.998 31.316 30.300 0.029 0.000 1.144 122 R HN -0.036 nan 8.270 nan 0.000 0.459 123 P HA -0.046 nan 4.420 nan 0.000 0.270 123 P C 0.013 177.323 177.300 0.017 0.000 1.223 123 P CA 0.127 63.238 63.100 0.019 0.000 0.785 123 P CB 0.695 32.403 31.700 0.013 0.000 0.923 124 A N 2.137 124.966 122.820 0.015 0.000 2.076 124 A HA -0.142 4.179 4.320 0.000 0.000 0.220 124 A C 1.757 179.347 177.584 0.010 0.000 1.160 124 A CA 2.192 54.237 52.037 0.013 0.000 0.653 124 A CB -1.586 17.421 19.000 0.011 0.000 0.801 124 A HN 0.683 nan 8.150 nan 0.000 0.455 125 T N -3.242 111.317 114.554 0.008 0.000 3.060 125 T HA 0.570 4.920 4.350 0.000 0.000 0.249 125 T C 0.782 175.486 174.700 0.006 0.000 1.079 125 T CA 0.402 62.505 62.100 0.006 0.000 1.013 125 T CB -0.282 68.588 68.868 0.004 0.000 0.975 125 T HN 0.559 nan 8.240 nan 0.000 0.518 126 A N 1.579 124.403 122.820 0.008 0.000 2.366 126 A HA 0.608 4.928 4.320 0.000 0.000 0.249 126 A C 0.367 177.955 177.584 0.006 0.000 1.084 126 A CA -0.743 51.299 52.037 0.007 0.000 0.794 126 A CB -0.140 18.866 19.000 0.010 0.000 1.034 126 A HN 0.570 nan 8.150 nan 0.000 0.491 127 I N 1.081 121.654 120.570 0.005 0.000 2.598 127 I HA 0.046 4.216 4.170 0.000 0.000 0.284 127 I C 0.624 176.744 176.117 0.005 0.000 1.140 127 I CA 0.580 61.882 61.300 0.004 0.000 1.420 127 I CB 0.153 38.154 38.000 0.002 0.000 1.387 127 I HN 0.745 nan 8.210 nan 0.000 0.553 128 S N 3.785 119.487 115.700 0.003 0.000 3.706 128 S HA -0.172 4.298 4.470 0.000 0.000 0.363 128 S C 0.402 175.007 174.600 0.009 0.000 0.999 128 S CA 0.324 58.527 58.200 0.004 0.000 1.143 128 S CB -1.138 62.063 63.200 0.003 0.000 0.902 128 S HN 0.917 nan 8.310 nan 0.000 0.476 129 A N 1.430 124.256 122.820 0.010 0.000 2.546 129 A HA 0.335 4.655 4.320 0.000 0.000 0.243 129 A C 1.315 178.911 177.584 0.019 0.000 1.063 129 A CA 0.348 52.394 52.037 0.016 0.000 0.757 129 A CB 0.237 19.246 19.000 0.015 0.000 0.991 129 A HN 0.598 nan 8.150 nan 0.000 0.503 130 D N 3.014 123.430 120.400 0.028 0.000 2.317 130 D HA -0.042 4.598 4.640 0.000 0.000 0.211 130 D C 1.522 177.843 176.300 0.036 0.000 0.966 130 D CA 1.058 55.078 54.000 0.033 0.000 0.876 130 D CB -0.804 40.022 40.800 0.044 0.000 0.927 130 D HN 0.546 nan 8.370 nan 0.000 0.519 131 G N 2.188 111.010 108.800 0.036 0.000 2.553 131 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 131 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 131 G C -0.529 174.395 174.900 0.040 0.000 1.195 131 G CA 1.182 46.305 45.100 0.038 0.000 0.779 131 G HN 0.339 nan 8.290 nan 0.000 0.577 132 P HA -0.157 nan 4.420 nan 0.000 0.216 132 P C 1.999 179.337 177.300 0.064 0.000 1.157 132 P CA 1.671 64.796 63.100 0.041 0.000 0.880 132 P CB -0.125 31.587 31.700 0.021 0.000 0.791 133 M N -0.935 118.692 119.600 0.044 0.000 2.200 133 M HA -0.058 4.422 4.480 0.000 0.000 0.265 133 M C 1.444 177.805 176.300 0.101 0.000 1.066 133 M CA 1.724 57.059 55.300 0.058 0.000 1.127 133 M CB -1.179 31.429 32.600 0.013 0.000 1.379 133 M HN -0.234 nan 8.290 nan 0.000 0.420 134 N N 0.366 119.106 118.700 0.067 0.000 2.120 134 N HA -0.150 4.590 4.740 0.000 0.000 0.188 134 N C 1.638 177.183 175.510 0.058 0.000 1.024 134 N CA 1.491 54.574 53.050 0.055 0.000 0.852 134 N CB -0.736 37.775 38.487 0.040 0.000 1.003 134 N HN 0.360 nan 8.380 nan 0.000 0.424 135 L N 0.032 121.294 121.223 0.064 0.000 2.046 135 L HA -0.127 4.213 4.340 0.000 0.000 0.208 135 L C 2.134 179.038 176.870 0.057 0.000 1.077 135 L CA 1.487 56.355 54.840 0.048 0.000 0.747 135 L CB -0.962 41.125 42.059 0.047 0.000 0.896 135 L HN 0.183 nan 8.230 nan 0.000 0.432 136 Y N 0.067 120.361 120.300 -0.009 0.000 2.128 136 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 136 Y C 2.265 178.157 175.900 -0.014 0.000 1.154 136 Y CA 2.030 60.123 58.100 -0.011 0.000 1.149 136 Y CB -0.777 37.677 38.460 -0.009 0.000 0.976 136 Y HN 0.214 nan 8.280 nan 0.000 0.505 137 G N -0.284 108.595 108.800 0.132 0.000 2.418 137 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 137 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 137 G C 1.819 176.689 174.900 -0.050 0.000 1.158 137 G CA 1.049 46.173 45.100 0.040 0.000 0.771 137 G HN 0.623 nan 8.290 nan 0.000 0.545 138 A N 0.215 123.015 122.820 -0.032 0.000 1.865 138 A HA 0.004 4.324 4.320 0.000 0.000 0.217 138 A C 2.623 180.163 177.584 -0.073 0.000 1.191 138 A CA 2.082 54.096 52.037 -0.038 0.000 0.623 138 A CB -0.834 18.151 19.000 -0.024 0.000 0.826 138 A HN 0.291 nan 8.150 nan 0.000 0.444 139 V N 0.338 120.185 119.914 -0.111 0.000 2.343 139 V HA -0.280 3.840 4.120 0.000 0.000 0.247 139 V C 2.546 178.537 176.094 -0.171 0.000 1.051 139 V CA 2.401 64.619 62.300 -0.137 0.000 1.036 139 V CB -0.705 31.025 31.823 -0.155 0.000 0.654 139 V HN 0.692 nan 8.190 nan 0.000 0.451 140 K N -0.030 120.214 120.400 -0.260 0.000 2.063 140 K HA -0.171 4.150 4.320 0.000 0.000 0.208 140 K C 2.068 178.600 176.600 -0.113 0.000 1.048 140 K CA 1.739 57.880 56.287 -0.242 0.000 0.928 140 K CB -0.178 32.136 32.500 -0.310 0.000 0.713 140 K HN 0.340 nan 8.250 nan 0.000 0.442 141 V N 1.171 121.039 119.914 -0.076 0.000 2.307 141 V HA -0.223 3.897 4.120 0.000 0.000 0.245 141 V C 2.433 178.537 176.094 0.017 0.000 1.045 141 V CA 1.984 64.281 62.300 -0.004 0.000 1.024 141 V CB -0.675 31.159 31.823 0.018 0.000 0.651 141 V HN 0.499 nan 8.190 nan 0.000 0.449 142 A N -0.108 122.703 122.820 -0.015 0.000 1.972 142 A HA -0.058 4.262 4.320 0.000 0.000 0.219 142 A C 2.279 179.850 177.584 -0.020 0.000 1.169 142 A CA 1.898 53.926 52.037 -0.015 0.000 0.635 142 A CB -0.590 18.389 19.000 -0.035 0.000 0.810 142 A HN 0.586 nan 8.150 nan 0.000 0.446 143 A N -0.890 121.907 122.820 -0.040 0.000 2.167 143 A HA 0.093 4.413 4.320 0.000 0.000 0.214 143 A C 0.832 178.402 177.584 -0.022 0.000 1.151 143 A CA 0.677 52.690 52.037 -0.040 0.000 0.735 143 A CB -0.194 18.766 19.000 -0.066 0.000 0.802 143 A HN 0.399 nan 8.150 nan 0.000 0.467 144 D N 0.068 120.465 120.400 -0.004 0.000 2.295 144 D HA 0.226 4.866 4.640 0.000 0.000 0.248 144 D C 0.701 177.017 176.300 0.028 0.000 1.154 144 D CA -0.079 53.933 54.000 0.020 0.000 0.857 144 D CB 0.939 41.771 40.800 0.054 0.000 1.117 144 D HN 0.166 nan 8.370 nan 0.000 0.468 145 K N 2.562 122.970 120.400 0.014 0.000 2.365 145 K HA -0.113 4.207 4.320 0.000 0.000 0.199 145 K C 1.181 177.781 176.600 -0.001 0.000 1.045 145 K CA 0.303 56.593 56.287 0.004 0.000 0.962 145 K CB 0.167 32.666 32.500 -0.002 0.000 0.759 145 K HN 0.255 nan 8.250 nan 0.000 0.469 146 N N 0.457 119.167 118.700 0.017 0.000 2.515 146 N HA -0.038 4.702 4.740 0.000 0.000 0.185 146 N C 0.805 176.254 175.510 -0.102 0.000 1.109 146 N CA 0.667 53.710 53.050 -0.011 0.000 0.903 146 N CB 0.163 38.680 38.487 0.050 0.000 0.969 146 N HN -0.089 nan 8.380 nan 0.000 0.450 147 S N -0.354 115.333 115.700 -0.022 0.000 2.562 147 S HA 0.157 4.627 4.470 0.000 0.000 0.221 147 S C 0.581 175.127 174.600 -0.090 0.000 0.975 147 S CA -0.093 58.070 58.200 -0.062 0.000 0.918 147 S CB 0.193 63.471 63.200 0.130 0.000 0.772 147 S HN 0.312 nan 8.310 nan 0.000 0.531 148 R N 0.611 121.073 120.500 -0.063 0.000 2.694 148 R HA 0.333 4.673 4.340 0.000 0.000 0.268 148 R C 1.313 177.587 176.300 -0.043 0.000 1.061 148 R CA 0.646 56.724 56.100 -0.037 0.000 1.133 148 R CB -0.054 30.233 30.300 -0.021 0.000 1.020 148 R HN 0.268 nan 8.270 nan 0.000 0.475 149 G N 1.425 110.229 108.800 0.007 0.000 2.258 149 G HA2 -0.345 3.615 3.960 0.000 0.000 0.274 149 G HA3 -0.345 3.615 3.960 0.000 0.000 0.274 149 G C 0.504 175.460 174.900 0.094 0.000 1.021 149 G CA 0.633 45.773 45.100 0.067 0.000 0.798 149 G HN 0.663 nan 8.290 nan 0.000 0.507 150 R N -0.332 120.151 120.500 -0.028 0.000 2.472 150 R HA 0.465 4.805 4.340 0.000 0.000 0.279 150 R C 1.420 177.490 176.300 -0.382 0.000 0.953 150 R CA 0.349 56.363 56.100 -0.143 0.000 1.088 150 R CB 0.599 30.794 30.300 -0.175 0.000 1.197 150 R HN 1.417 nan 8.270 nan 0.000 0.536 151 G N 0.826 109.359 108.800 -0.445 0.000 2.796 151 G HA2 -0.251 3.709 3.960 0.000 0.000 0.571 151 G HA3 -0.251 3.709 3.960 0.000 0.000 0.571 151 G C -0.362 174.441 174.900 -0.160 0.000 1.370 151 G CA -0.792 44.001 45.100 -0.511 0.000 0.856 151 G HN 0.000 nan 8.290 nan 0.000 0.538 152 V N 0.875 120.742 119.914 -0.079 0.000 2.655 152 V HA 0.425 4.545 4.120 0.000 0.000 0.300 152 V C 1.141 177.253 176.094 0.029 0.000 1.044 152 V CA 0.347 62.664 62.300 0.028 0.000 1.095 152 V CB 0.696 32.566 31.823 0.079 0.000 0.952 152 V HN 0.647 nan 8.190 nan 0.000 0.485 153 L N 5.118 126.394 121.223 0.089 0.000 2.322 153 L HA 0.735 5.075 4.340 0.000 0.000 0.269 153 L C -0.672 176.264 176.870 0.111 0.000 1.012 153 L CA -0.884 54.011 54.840 0.091 0.000 0.815 153 L CB 2.008 44.130 42.059 0.106 0.000 1.295 153 L HN 0.292 nan 8.230 nan 0.000 0.438 154 V N 2.336 122.290 119.914 0.066 0.000 2.482 154 V HA 0.381 4.501 4.120 0.000 0.000 0.295 154 V C -0.450 175.639 176.094 -0.008 0.000 1.026 154 V CA -0.558 61.749 62.300 0.011 0.000 0.856 154 V CB 2.122 33.889 31.823 -0.094 0.000 1.001 154 V HN 0.423 nan 8.190 nan 0.000 0.424 155 V N 7.051 126.954 119.914 -0.018 0.000 2.350 155 V HA 0.667 4.787 4.120 0.000 0.000 0.285 155 V C -0.569 175.498 176.094 -0.046 0.000 1.014 155 V CA -0.321 61.964 62.300 -0.025 0.000 0.831 155 V CB 1.390 33.209 31.823 -0.005 0.000 1.000 155 V HN 0.666 nan 8.190 nan 0.000 0.433 156 L N 3.486 124.682 121.223 -0.045 0.000 2.506 156 L HA 0.561 4.901 4.340 0.000 0.000 0.257 156 L C 0.204 177.075 176.870 0.002 0.000 0.964 156 L CA -0.502 54.333 54.840 -0.007 0.000 0.836 156 L CB 1.846 43.913 42.059 0.013 0.000 1.384 156 L HN 0.560 nan 8.230 nan 0.000 0.410 157 N N 1.914 120.625 118.700 0.017 0.000 2.740 157 N HA -0.221 4.519 4.740 0.000 0.000 0.248 157 N C -0.230 175.247 175.510 -0.056 0.000 1.062 157 N CA 1.220 54.270 53.050 -0.000 0.000 0.704 157 N CB -0.806 37.697 38.487 0.027 0.000 0.968 157 N HN 0.813 nan 8.380 nan 0.000 0.547 158 D N -2.987 117.384 120.400 -0.048 0.000 3.079 158 D HA -0.226 4.414 4.640 0.000 0.000 0.214 158 D C -0.460 175.756 176.300 -0.140 0.000 1.145 158 D CA 1.094 55.056 54.000 -0.064 0.000 0.958 158 D CB -0.515 40.255 40.800 -0.050 0.000 1.117 158 D HN 0.505 nan 8.370 nan 0.000 0.416 159 R N 0.161 120.538 120.500 -0.206 0.000 2.664 159 R HA 0.681 5.021 4.340 0.000 0.000 0.286 159 R C 0.462 176.666 176.300 -0.160 0.000 0.967 159 R CA -0.706 55.176 56.100 -0.362 0.000 0.933 159 R CB 1.087 30.876 30.300 -0.852 0.000 1.146 159 R HN 0.079 nan 8.270 nan 0.000 0.468 160 I N 1.407 121.932 120.570 -0.075 0.000 2.405 160 I HA 0.361 4.531 4.170 0.000 0.000 0.280 160 I C 0.670 176.906 176.117 0.198 0.000 1.027 160 I CA -0.561 60.771 61.300 0.054 0.000 1.161 160 I CB 1.816 39.840 38.000 0.040 0.000 1.300 160 I HN 0.548 nan 8.210 nan 0.000 0.463 161 G N 3.085 112.017 108.800 0.220 0.000 2.471 161 G HA2 0.456 4.416 3.960 0.000 0.000 0.332 161 G HA3 0.456 4.416 3.960 0.000 0.000 0.332 161 G C -0.818 174.189 174.900 0.179 0.000 1.176 161 G CA -0.427 44.849 45.100 0.294 0.000 0.949 161 G HN 0.440 nan 8.290 nan 0.000 0.488 162 S N -0.540 115.266 115.700 0.175 0.000 2.525 162 S HA 0.454 4.924 4.470 0.000 0.000 0.278 162 S C 1.568 176.170 174.600 0.005 0.000 1.234 162 S CA 0.157 58.395 58.200 0.064 0.000 1.058 162 S CB 1.145 64.364 63.200 0.033 0.000 0.983 162 S HN 1.069 nan 8.310 nan 0.000 0.495 163 A N 4.622 127.421 122.820 -0.035 0.000 2.024 163 A HA -0.097 4.223 4.320 0.000 0.000 0.220 163 A C 2.045 179.612 177.584 -0.029 0.000 1.164 163 A CA 1.757 53.777 52.037 -0.028 0.000 0.643 163 A CB -0.538 18.453 19.000 -0.015 0.000 0.806 163 A HN 0.820 nan 8.150 nan 0.000 0.451 164 R N -1.405 118.999 120.500 -0.160 0.000 2.148 164 R HA 0.021 4.361 4.340 0.000 0.000 0.223 164 R C 0.905 176.912 176.300 -0.489 0.000 1.088 164 R CA 1.681 57.532 56.100 -0.414 0.000 0.985 164 R CB -0.466 29.454 30.300 -0.633 0.000 0.880 164 R HN 0.480 nan 8.270 nan 0.000 0.451 165 F N -1.394 118.538 119.950 -0.029 0.000 2.619 165 F HA 0.359 4.886 4.527 0.000 0.000 0.281 165 F C 0.663 176.453 175.800 -0.017 0.000 1.065 165 F CA -1.073 56.905 58.000 -0.036 0.000 1.304 165 F CB -0.482 38.503 39.000 -0.025 0.000 1.059 165 F HN -0.176 nan 8.300 nan 0.000 0.648 166 I N 1.396 122.083 120.570 0.196 0.000 2.752 166 I HA 0.225 4.395 4.170 0.000 0.000 0.287 166 I C 0.452 176.687 176.117 0.196 0.000 1.188 166 I CA 0.209 61.627 61.300 0.197 0.000 1.427 166 I CB 0.247 38.377 38.000 0.217 0.000 1.365 166 I HN 0.236 nan 8.210 nan 0.000 0.585 167 S N 5.645 121.489 115.700 0.241 0.000 2.596 167 S HA 0.450 4.920 4.470 0.000 0.000 0.270 167 S C -0.765 173.859 174.600 0.040 0.000 1.155 167 S CA -1.184 57.129 58.200 0.188 0.000 0.827 167 S CB 1.029 64.269 63.200 0.067 0.000 1.130 167 S HN 0.585 nan 8.310 nan 0.000 0.467 168 K N 1.423 121.703 120.400 -0.199 0.000 2.262 168 K HA 0.268 4.588 4.320 0.000 0.000 0.288 168 K C 1.172 177.603 176.600 -0.281 0.000 1.090 168 K CA 0.305 56.218 56.287 -0.624 0.000 0.918 168 K CB 0.095 32.256 32.500 -0.565 0.000 1.139 168 K HN 0.813 nan 8.250 nan 0.000 0.462 169 T N 0.508 114.923 114.554 -0.231 0.000 3.067 169 T HA 0.020 4.370 4.350 0.000 0.000 0.257 169 T C 0.597 175.234 174.700 -0.105 0.000 1.105 169 T CA 0.007 62.038 62.100 -0.116 0.000 1.104 169 T CB 0.058 68.887 68.868 -0.065 0.000 0.925 169 T HN 0.395 nan 8.240 nan 0.000 0.498 170 N N -0.140 118.476 118.700 -0.140 0.000 2.240 170 N HA 0.570 5.310 4.740 0.000 0.000 0.302 170 N C 0.883 176.324 175.510 -0.115 0.000 1.106 170 N CA 0.066 53.056 53.050 -0.100 0.000 0.778 170 N CB 2.168 40.613 38.487 -0.070 0.000 1.431 170 N HN 0.089 nan 8.380 nan 0.000 0.479 171 A N 1.712 124.486 122.820 -0.077 0.000 1.969 171 A HA 0.007 4.327 4.320 0.000 0.000 0.218 171 A C 1.136 178.688 177.584 -0.052 0.000 1.169 171 A CA 1.534 53.531 52.037 -0.066 0.000 0.635 171 A CB 0.002 18.973 19.000 -0.048 0.000 0.810 171 A HN 0.611 nan 8.150 nan 0.000 0.445 172 S N -1.480 114.195 115.700 -0.042 0.000 2.817 172 S HA 0.122 4.592 4.470 0.000 0.000 0.262 172 S C 0.430 175.023 174.600 -0.011 0.000 1.051 172 S CA 0.203 58.390 58.200 -0.021 0.000 1.185 172 S CB 0.336 63.527 63.200 -0.014 0.000 1.152 172 S HN 0.748 nan 8.310 nan 0.000 0.653 173 T N -0.037 114.506 114.554 -0.019 0.000 2.918 173 T HA 0.585 4.935 4.350 0.000 0.000 0.283 173 T C 1.260 175.970 174.700 0.018 0.000 1.001 173 T CA -0.734 61.366 62.100 -0.001 0.000 1.041 173 T CB 0.742 69.608 68.868 -0.004 0.000 1.028 173 T HN 0.021 nan 8.240 nan 0.000 0.511 174 L N 0.733 121.978 121.223 0.036 0.000 2.141 174 L HA -0.009 4.332 4.340 0.000 0.000 0.209 174 L C 2.077 179.001 176.870 0.090 0.000 1.094 174 L CA 1.368 56.247 54.840 0.064 0.000 0.763 174 L CB -0.421 41.667 42.059 0.050 0.000 0.908 174 L HN 0.821 nan 8.230 nan 0.000 0.437 175 D N -1.966 118.474 120.400 0.067 0.000 2.336 175 D HA -0.098 4.542 4.640 0.000 0.000 0.228 175 D C 1.670 178.023 176.300 0.088 0.000 1.120 175 D CA 0.372 54.427 54.000 0.090 0.000 0.839 175 D CB -0.056 40.786 40.800 0.070 0.000 0.932 175 D HN 0.029 nan 8.370 nan 0.000 0.509 176 T N -0.269 114.300 114.554 0.025 0.000 2.737 176 T HA -0.164 4.186 4.350 0.000 0.000 0.269 176 T C 0.300 174.898 174.700 -0.170 0.000 1.040 176 T CA 0.679 62.706 62.100 -0.122 0.000 1.142 176 T CB -0.540 68.165 68.868 -0.272 0.000 0.861 176 T HN 0.102 nan 8.240 nan 0.000 0.456 177 F N 2.833 122.842 119.950 0.099 0.000 2.468 177 F HA 0.423 4.950 4.527 0.000 0.000 0.356 177 F C 0.725 176.659 175.800 0.222 0.000 1.167 177 F CA -0.162 57.918 58.000 0.133 0.000 1.135 177 F CB 0.324 39.402 39.000 0.129 0.000 1.197 177 F HN 0.004 nan 8.300 nan 0.000 0.569 178 K N 1.779 122.326 120.400 0.244 0.000 2.439 178 K HA 0.908 5.228 4.320 0.000 0.000 0.260 178 K C -1.132 175.465 176.600 -0.006 0.000 1.032 178 K CA -1.420 54.938 56.287 0.119 0.000 0.882 178 K CB 2.327 34.862 32.500 0.058 0.000 1.420 178 K HN 0.335 nan 8.250 nan 0.000 0.455 179 A N 1.879 124.590 122.820 -0.181 0.000 3.007 179 A HA 0.304 4.624 4.320 0.000 0.000 0.314 179 A C -2.194 175.271 177.584 -0.199 0.000 1.153 179 A CA -1.203 50.749 52.037 -0.142 0.000 0.780 179 A CB 0.252 19.183 19.000 -0.115 0.000 1.258 179 A HN 0.416 nan 8.150 nan 0.000 0.460 180 P HA -0.253 nan 4.420 nan 0.000 0.219 180 P C 0.942 178.160 177.300 -0.136 0.000 1.161 180 P CA 1.637 64.668 63.100 -0.116 0.000 0.909 180 P CB 0.360 32.016 31.700 -0.074 0.000 0.793 181 E N -0.771 119.339 120.200 -0.150 0.000 2.299 181 E HA -0.076 4.274 4.350 0.000 0.000 0.193 181 E C 1.479 177.929 176.600 -0.250 0.000 0.998 181 E CA 0.825 57.124 56.400 -0.169 0.000 0.851 181 E CB -0.019 29.592 29.700 -0.148 0.000 0.795 181 E HN 0.433 nan 8.360 nan 0.000 0.492 182 E N -0.556 119.442 120.200 -0.337 0.000 2.465 182 E HA 0.245 4.596 4.350 0.000 0.000 0.209 182 E C 0.859 177.291 176.600 -0.280 0.000 0.951 182 E CA 0.466 56.596 56.400 -0.449 0.000 0.997 182 E CB 0.828 29.911 29.700 -1.028 0.000 1.025 182 E HN 0.194 nan 8.360 nan 0.000 0.500 183 G N 0.420 109.045 108.800 -0.293 0.000 2.601 183 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 183 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 183 G C -0.809 173.858 174.900 -0.389 0.000 1.294 183 G CA -0.105 44.779 45.100 -0.360 0.000 0.912 183 G HN 0.133 nan 8.290 nan 0.000 0.574 184 Y N -0.576 119.766 120.300 0.069 0.000 2.487 184 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 184 Y C 1.614 177.587 175.900 0.121 0.000 1.076 184 Y CA -0.856 57.304 58.100 0.100 0.000 1.115 184 Y CB 1.450 39.958 38.460 0.080 0.000 1.235 184 Y HN 0.390 nan 8.280 nan 0.000 0.468 185 L N 1.343 122.758 121.223 0.320 0.000 2.141 185 L HA 0.126 4.466 4.340 0.000 0.000 0.209 185 L C 1.012 178.076 176.870 0.324 0.000 1.094 185 L CA 1.190 56.207 54.840 0.295 0.000 0.763 185 L CB -0.310 41.926 42.059 0.295 0.000 0.908 185 L HN 0.851 nan 8.230 nan 0.000 0.437 186 G N -1.140 107.801 108.800 0.236 0.000 2.559 186 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 186 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 186 G C -1.719 173.173 174.900 -0.014 0.000 1.424 186 G CA -0.019 45.120 45.100 0.066 0.000 0.786 186 G HN -0.142 nan 8.290 nan 0.000 0.485 187 V N -2.321 117.568 119.914 -0.041 0.000 3.040 187 V HA 0.841 4.961 4.120 0.000 0.000 0.312 187 V C -0.594 175.500 176.094 -0.000 0.000 1.115 187 V CA -1.248 61.023 62.300 -0.049 0.000 0.998 187 V CB 1.955 33.753 31.823 -0.041 0.000 1.042 187 V HN 0.763 nan 8.190 nan 0.000 0.433 188 I N 4.084 124.650 120.570 -0.007 0.000 2.405 188 I HA 0.518 4.688 4.170 0.000 0.000 0.280 188 I C -1.058 175.105 176.117 0.077 0.000 1.027 188 I CA -0.252 61.071 61.300 0.039 0.000 1.161 188 I CB 1.249 39.254 38.000 0.009 0.000 1.300 188 I HN 0.387 nan 8.210 nan 0.000 0.463 189 I N 4.432 125.105 120.570 0.171 0.000 2.498 189 I HA 0.367 4.537 4.170 0.000 0.000 0.290 189 I C 1.005 177.224 176.117 0.171 0.000 1.032 189 I CA -0.578 60.797 61.300 0.124 0.000 1.073 189 I CB 1.394 39.412 38.000 0.031 0.000 1.251 189 I HN 0.804 nan 8.210 nan 0.000 0.426 190 G N 4.868 113.722 108.800 0.090 0.000 2.323 190 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 190 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 190 G C 0.516 175.464 174.900 0.080 0.000 1.040 190 G CA 0.853 45.998 45.100 0.076 0.000 0.942 190 G HN 0.937 nan 8.290 nan 0.000 0.506 191 D N -1.965 118.484 120.400 0.083 0.000 2.837 191 D HA -0.164 4.476 4.640 0.000 0.000 0.230 191 D C 0.370 176.710 176.300 0.066 0.000 1.152 191 D CA 1.929 55.993 54.000 0.106 0.000 0.736 191 D CB -0.437 40.418 40.800 0.092 0.000 1.084 191 D HN 0.636 nan 8.370 nan 0.000 0.429 192 K N 0.074 120.501 120.400 0.044 0.000 2.464 192 K HA 0.513 4.833 4.320 0.000 0.000 0.253 192 K C 0.063 176.559 176.600 -0.172 0.000 0.933 192 K CA -0.756 55.472 56.287 -0.099 0.000 0.801 192 K CB 1.609 34.006 32.500 -0.172 0.000 1.271 192 K HN 0.099 nan 8.250 nan 0.000 0.430 193 I N 2.505 122.894 120.570 -0.301 0.000 2.353 193 I HA 0.261 4.431 4.170 0.000 0.000 0.293 193 I C -0.691 175.138 176.117 -0.480 0.000 0.992 193 I CA -0.753 60.361 61.300 -0.310 0.000 1.268 193 I CB 0.567 38.395 38.000 -0.285 0.000 1.387 193 I HN 0.397 nan 8.210 nan 0.000 0.478 194 Y N 5.713 125.890 120.300 -0.204 0.000 2.686 194 Y HA 0.355 4.905 4.550 0.000 0.000 0.331 194 Y C -0.585 175.234 175.900 -0.135 0.000 0.996 194 Y CA -0.638 57.395 58.100 -0.111 0.000 1.293 194 Y CB 0.515 38.944 38.460 -0.051 0.000 1.092 194 Y HN 0.374 nan 8.280 nan 0.000 0.524 195 Y N 2.628 123.000 120.300 0.121 0.000 2.402 195 Y HA 0.089 4.639 4.550 0.000 0.000 0.333 195 Y C 1.223 177.190 175.900 0.113 0.000 1.076 195 Y CA 0.437 58.598 58.100 0.102 0.000 1.299 195 Y CB 0.975 39.471 38.460 0.061 0.000 1.197 195 Y HN 0.634 nan 8.280 nan 0.000 0.517 196 Q N 1.081 121.047 119.800 0.277 0.000 2.477 196 Q HA 0.104 4.444 4.340 0.000 0.000 0.252 196 Q C 0.121 176.217 176.000 0.160 0.000 0.869 196 Q CA 0.482 56.398 55.803 0.188 0.000 0.969 196 Q CB 1.043 29.871 28.738 0.150 0.000 1.144 196 Q HN 0.754 nan 8.270 nan 0.000 0.577 197 T N -1.278 113.385 114.554 0.181 0.000 2.887 197 T HA 0.706 5.056 4.350 0.000 0.000 0.292 197 T C -0.731 174.054 174.700 0.142 0.000 1.087 197 T CA -0.938 61.246 62.100 0.142 0.000 1.009 197 T CB 2.543 71.487 68.868 0.127 0.000 1.203 197 T HN -0.068 nan 8.240 nan 0.000 0.518 198 R N 0.120 120.689 120.500 0.114 0.000 2.744 198 R HA 0.563 4.903 4.340 0.000 0.000 0.279 198 R C -1.189 175.191 176.300 0.133 0.000 0.977 198 R CA -1.070 55.087 56.100 0.095 0.000 0.906 198 R CB 2.006 32.343 30.300 0.061 0.000 1.197 198 R HN 0.606 nan 8.270 nan 0.000 0.463 199 L N 2.070 123.365 121.223 0.121 0.000 2.462 199 L HA 0.081 4.421 4.340 0.000 0.000 0.272 199 L C -0.034 176.936 176.870 0.167 0.000 1.166 199 L CA 0.641 55.574 54.840 0.155 0.000 0.880 199 L CB 0.383 42.446 42.059 0.007 0.000 1.142 199 L HN 0.522 nan 8.230 nan 0.000 0.473 200 D N 4.590 125.105 120.400 0.191 0.000 3.139 200 D HA 0.253 4.893 4.640 0.000 0.000 0.268 200 D C -0.735 175.638 176.300 0.122 0.000 1.322 200 D CA -0.002 54.081 54.000 0.139 0.000 0.940 200 D CB -0.026 40.847 40.800 0.123 0.000 1.050 200 D HN 0.342 nan 8.370 nan 0.000 0.503 201 K N -0.492 119.972 120.400 0.108 0.000 2.509 201 K HA 0.380 4.700 4.320 0.000 0.000 0.266 201 K C -0.797 175.787 176.600 -0.027 0.000 0.987 201 K CA -0.990 55.323 56.287 0.043 0.000 0.868 201 K CB 1.833 34.364 32.500 0.051 0.000 1.421 201 K HN -0.189 nan 8.250 nan 0.000 0.444 202 V N 2.848 122.620 119.914 -0.237 0.000 2.508 202 V HA 0.179 4.299 4.120 0.000 0.000 0.281 202 V C -0.097 175.852 176.094 -0.241 0.000 1.041 202 V CA 0.099 62.139 62.300 -0.433 0.000 1.016 202 V CB -0.224 31.061 31.823 -0.897 0.000 0.984 202 V HN 0.922 nan 8.190 nan 0.000 0.478 203 H N 0.657 119.654 119.070 -0.122 0.000 2.960 203 H HA 0.616 5.172 4.556 0.000 0.000 0.323 203 H C 0.648 175.968 175.328 -0.013 0.000 1.326 203 H CA -0.161 55.870 56.048 -0.028 0.000 1.124 203 H CB 0.820 30.563 29.762 -0.033 0.000 1.853 203 H HN 0.673 nan 8.280 nan 0.000 0.536 204 T N -1.924 112.754 114.554 0.206 0.000 11.712 204 T HA -0.427 3.923 4.350 0.000 0.000 0.372 204 T C 1.835 176.554 174.700 0.030 0.000 1.500 204 T CA 4.032 66.209 62.100 0.127 0.000 2.132 204 T CB -2.579 66.409 68.868 0.199 0.000 2.531 204 T HN 1.381 nan 8.240 nan 0.000 0.620 205 T N 0.051 114.602 114.554 -0.006 0.000 2.915 205 T HA 0.033 4.383 4.350 0.000 0.000 0.269 205 T C 2.026 176.682 174.700 -0.072 0.000 1.071 205 T CA 1.450 63.526 62.100 -0.039 0.000 1.132 205 T CB -0.378 68.466 68.868 -0.039 0.000 0.878 205 T HN 0.746 nan 8.240 nan 0.000 0.479 206 R N 0.993 121.416 120.500 -0.128 0.000 2.280 206 R HA 0.291 4.631 4.340 0.000 0.000 0.195 206 R C 1.268 177.523 176.300 -0.075 0.000 0.935 206 R CA -0.011 56.010 56.100 -0.132 0.000 1.033 206 R CB 0.079 30.250 30.300 -0.215 0.000 0.964 206 R HN 0.321 nan 8.270 nan 0.000 0.489 207 S N 0.564 116.259 115.700 -0.008 0.000 2.572 207 S HA 0.037 4.508 4.470 0.000 0.000 0.279 207 S C 1.285 175.858 174.600 -0.045 0.000 1.341 207 S CA -0.485 57.795 58.200 0.134 0.000 1.043 207 S CB 1.255 64.587 63.200 0.220 0.000 0.887 207 S HN 0.162 nan 8.310 nan 0.000 0.516 208 V N 2.540 122.302 119.914 -0.255 0.000 3.647 208 V HA 0.442 4.562 4.120 0.000 0.000 0.279 208 V C -0.029 175.742 176.094 -0.539 0.000 1.314 208 V CA 0.067 62.120 62.300 -0.412 0.000 1.125 208 V CB -0.952 30.594 31.823 -0.460 0.000 0.907 208 V HN 0.674 nan 8.190 nan 0.000 0.434 209 F N 2.475 122.286 119.950 -0.232 0.000 2.567 209 F HA 0.533 5.060 4.527 0.000 0.000 0.352 209 F C 0.358 176.032 175.800 -0.211 0.000 1.229 209 F CA -1.058 56.765 58.000 -0.295 0.000 1.228 209 F CB -0.228 38.495 39.000 -0.462 0.000 1.568 209 F HN 0.072 nan 8.300 nan 0.000 0.634 210 D N 2.060 122.445 120.400 -0.024 0.000 2.274 210 D HA 0.266 4.906 4.640 0.000 0.000 0.239 210 D C 0.412 176.707 176.300 -0.008 0.000 1.104 210 D CA -0.289 53.699 54.000 -0.021 0.000 0.840 210 D CB 1.591 42.376 40.800 -0.026 0.000 1.100 210 D HN 0.262 nan 8.370 nan 0.000 0.477 211 V N 1.367 121.278 119.914 -0.005 0.000 3.121 211 V HA 0.186 4.306 4.120 0.000 0.000 0.344 211 V C 1.407 177.523 176.094 0.037 0.000 1.390 211 V CA -0.169 62.142 62.300 0.019 0.000 1.177 211 V CB -0.174 31.667 31.823 0.031 0.000 1.163 211 V HN 0.432 nan 8.190 nan 0.000 0.484 212 T N 1.681 116.251 114.554 0.025 0.000 2.759 212 T HA -0.111 4.239 4.350 0.000 0.000 0.269 212 T C 1.266 175.981 174.700 0.026 0.000 1.042 212 T CA 2.196 64.312 62.100 0.027 0.000 1.140 212 T CB -0.322 68.556 68.868 0.016 0.000 0.864 212 T HN 0.594 nan 8.240 nan 0.000 0.455 213 N N 1.304 120.017 118.700 0.021 0.000 2.321 213 N HA 0.229 4.969 4.740 0.000 0.000 0.242 213 N C -0.970 174.554 175.510 0.024 0.000 1.141 213 N CA 0.014 53.076 53.050 0.020 0.000 0.864 213 N CB 0.828 39.323 38.487 0.014 0.000 1.100 213 N HN 0.201 nan 8.380 nan 0.000 0.510 214 V N 0.947 120.881 119.914 0.032 0.000 2.370 214 V HA 0.193 4.313 4.120 0.000 0.000 0.283 214 V C 0.543 176.661 176.094 0.040 0.000 1.023 214 V CA -0.531 61.791 62.300 0.037 0.000 0.857 214 V CB 2.096 33.946 31.823 0.045 0.000 0.985 214 V HN 0.002 nan 8.190 nan 0.000 0.443 215 D N 2.532 122.952 120.400 0.034 0.000 2.240 215 D HA 0.100 4.740 4.640 0.000 0.000 0.206 215 D C 0.673 176.993 176.300 0.033 0.000 0.963 215 D CA 0.897 54.916 54.000 0.031 0.000 0.863 215 D CB 0.406 41.220 40.800 0.024 0.000 0.973 215 D HN 0.388 nan 8.370 nan 0.000 0.501 216 K N 0.161 120.583 120.400 0.037 0.000 2.535 216 K HA 0.398 4.718 4.320 0.000 0.000 0.251 216 K C -1.515 175.113 176.600 0.046 0.000 0.942 216 K CA -0.346 55.964 56.287 0.038 0.000 0.798 216 K CB 1.469 33.987 32.500 0.031 0.000 1.267 216 K HN -0.185 nan 8.250 nan 0.000 0.434 217 L N 5.169 126.425 121.223 0.055 0.000 2.357 217 L HA 0.558 4.898 4.340 0.000 0.000 0.273 217 L C -1.849 175.052 176.870 0.052 0.000 1.080 217 L CA -2.157 52.721 54.840 0.063 0.000 0.803 217 L CB 1.097 43.215 42.059 0.098 0.000 1.174 217 L HN 0.574 nan 8.230 nan 0.000 0.443 218 P HA 0.102 nan 4.420 nan 0.000 0.269 218 P C -0.954 176.377 177.300 0.051 0.000 1.215 218 P CA -0.359 62.770 63.100 0.048 0.000 0.780 218 P CB 0.626 32.354 31.700 0.047 0.000 0.898 219 A N 2.196 125.046 122.820 0.052 0.000 2.366 219 A HA 0.505 4.825 4.320 0.000 0.000 0.272 219 A C -0.499 177.120 177.584 0.058 0.000 1.135 219 A CA -0.189 51.879 52.037 0.052 0.000 0.804 219 A CB 0.021 19.053 19.000 0.053 0.000 1.064 219 A HN 0.360 nan 8.150 nan 0.000 0.499 220 V N 3.637 123.586 119.914 0.057 0.000 2.577 220 V HA 0.336 4.456 4.120 0.000 0.000 0.303 220 V C -1.018 175.110 176.094 0.057 0.000 1.042 220 V CA -0.834 61.505 62.300 0.064 0.000 0.872 220 V CB 1.932 33.800 31.823 0.074 0.000 0.998 220 V HN 0.936 nan 8.190 nan 0.000 0.423 221 D N 3.214 123.647 120.400 0.055 0.000 2.268 221 D HA 0.649 5.289 4.640 0.000 0.000 0.249 221 D C -0.478 175.852 176.300 0.050 0.000 1.008 221 D CA -0.195 53.828 54.000 0.039 0.000 0.939 221 D CB 2.330 43.141 40.800 0.018 0.000 1.170 221 D HN 0.360 nan 8.370 nan 0.000 0.468 222 I N 1.830 122.425 120.570 0.042 0.000 2.410 222 I HA 0.340 4.510 4.170 0.000 0.000 0.286 222 I C -0.369 175.780 176.117 0.055 0.000 1.009 222 I CA -0.553 60.784 61.300 0.062 0.000 1.111 222 I CB 1.292 39.334 38.000 0.069 0.000 1.262 222 I HN 0.067 nan 8.210 nan 0.000 0.443 223 I N 6.134 126.743 120.570 0.066 0.000 2.354 223 I HA 0.269 4.439 4.170 0.000 0.000 0.292 223 I C -0.541 175.693 176.117 0.195 0.000 0.989 223 I CA -0.788 60.542 61.300 0.050 0.000 1.188 223 I CB 1.466 39.325 38.000 -0.235 0.000 1.342 223 I HN 0.428 nan 8.210 nan 0.000 0.457 224 Y N 4.396 124.753 120.300 0.094 0.000 2.326 224 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 224 Y C 0.715 176.750 175.900 0.226 0.000 1.240 224 Y CA -0.151 58.024 58.100 0.124 0.000 1.365 224 Y CB 1.421 39.976 38.460 0.159 0.000 1.289 224 Y HN 0.539 nan 8.280 nan 0.000 0.548 225 G N 4.624 113.244 108.800 -0.300 0.000 2.417 225 G HA2 0.516 4.476 3.960 0.000 0.000 0.320 225 G HA3 0.516 4.476 3.960 0.000 0.000 0.320 225 G C -2.028 172.861 174.900 -0.018 0.000 1.204 225 G CA -0.417 44.602 45.100 -0.136 0.000 0.923 225 G HN 0.729 nan 8.290 nan 0.000 0.466 226 Y N -1.215 119.092 120.300 0.011 0.000 2.750 226 Y HA 0.550 5.100 4.550 0.000 0.000 0.335 226 Y C -0.204 175.728 175.900 0.054 0.000 1.252 226 Y CA -1.616 56.508 58.100 0.040 0.000 1.064 226 Y CB 0.730 39.273 38.460 0.138 0.000 1.321 226 Y HN 0.439 nan 8.280 nan 0.000 0.451 227 Q N 1.646 121.570 119.800 0.206 0.000 2.300 227 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 227 Q C -0.747 175.310 176.000 0.095 0.000 1.033 227 Q CA 1.095 56.961 55.803 0.105 0.000 0.903 227 Q CB 0.105 28.913 28.738 0.117 0.000 1.195 227 Q HN 0.740 nan 8.270 nan 0.000 0.386 228 D N 1.085 121.482 120.400 -0.005 0.000 2.981 228 D HA -0.135 4.505 4.640 0.000 0.000 0.223 228 D C -0.763 175.460 176.300 -0.129 0.000 1.151 228 D CA 1.113 55.106 54.000 -0.011 0.000 0.827 228 D CB -1.006 39.841 40.800 0.080 0.000 1.101 228 D HN 0.742 nan 8.370 nan 0.000 0.426 229 D N 0.536 120.700 120.400 -0.393 0.000 2.450 229 D HA 0.181 4.821 4.640 0.000 0.000 0.247 229 D C -2.182 173.931 176.300 -0.312 0.000 1.162 229 D CA -0.955 52.645 54.000 -0.668 0.000 0.879 229 D CB 0.489 40.810 40.800 -0.800 0.000 1.163 229 D HN 0.091 nan 8.370 nan 0.000 0.472 230 P HA 0.096 nan 4.420 nan 0.000 0.275 230 P C 0.295 177.395 177.300 -0.332 0.000 1.227 230 P CA -0.299 62.523 63.100 -0.464 0.000 0.781 230 P CB 1.315 32.354 31.700 -1.101 0.000 0.906 231 E N 2.246 122.327 120.200 -0.198 0.000 2.299 231 E HA -0.160 4.191 4.350 0.000 0.000 0.193 231 E C 1.189 177.854 176.600 0.109 0.000 0.998 231 E CA 0.555 56.967 56.400 0.019 0.000 0.851 231 E CB -0.316 29.383 29.700 -0.000 0.000 0.795 231 E HN 0.533 nan 8.360 nan 0.000 0.492 232 Y N -0.995 119.383 120.300 0.130 0.000 2.497 232 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 232 Y C 1.893 177.850 175.900 0.095 0.000 1.137 232 Y CA 0.380 58.543 58.100 0.105 0.000 1.285 232 Y CB -0.460 38.044 38.460 0.073 0.000 0.991 232 Y HN -0.006 nan 8.280 nan 0.000 0.556 233 M N -0.417 119.182 119.600 -0.003 0.000 2.159 233 M HA -0.172 4.308 4.480 0.000 0.000 0.263 233 M C 1.516 177.759 176.300 -0.095 0.000 1.063 233 M CA 1.651 56.919 55.300 -0.054 0.000 1.110 233 M CB -1.123 31.328 32.600 -0.248 0.000 1.374 233 M HN 0.437 nan 8.290 nan 0.000 0.411 234 Y N 0.788 121.106 120.300 0.031 0.000 2.263 234 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 234 Y C 2.249 178.189 175.900 0.066 0.000 1.130 234 Y CA 0.894 59.015 58.100 0.034 0.000 1.179 234 Y CB -0.600 37.854 38.460 -0.011 0.000 0.998 234 Y HN 0.282 nan 8.280 nan 0.000 0.532 235 D N -0.077 120.462 120.400 0.231 0.000 2.144 235 D HA -0.148 4.492 4.640 0.000 0.000 0.199 235 D C 2.241 178.648 176.300 0.178 0.000 0.984 235 D CA 1.323 55.432 54.000 0.181 0.000 0.834 235 D CB -0.402 40.507 40.800 0.182 0.000 0.955 235 D HN 0.354 nan 8.370 nan 0.000 0.465 236 A N 0.608 123.545 122.820 0.194 0.000 1.898 236 A HA -0.128 4.192 4.320 0.000 0.000 0.216 236 A C 2.457 180.203 177.584 0.269 0.000 1.181 236 A CA 1.618 53.796 52.037 0.236 0.000 0.620 236 A CB -0.469 18.621 19.000 0.151 0.000 0.819 236 A HN 0.141 nan 8.150 nan 0.000 0.442 237 S N -0.112 115.676 115.700 0.147 0.000 2.368 237 S HA -0.093 4.378 4.470 0.000 0.000 0.225 237 S C 1.801 176.491 174.600 0.149 0.000 1.030 237 S CA 1.428 59.702 58.200 0.124 0.000 0.999 237 S CB -0.474 62.768 63.200 0.069 0.000 0.844 237 S HN 0.548 nan 8.310 nan 0.000 0.459 238 I N 1.479 122.132 120.570 0.139 0.000 2.179 238 I HA -0.201 3.969 4.170 0.000 0.000 0.242 238 I C 2.550 178.713 176.117 0.077 0.000 1.088 238 I CA 1.228 62.589 61.300 0.103 0.000 1.357 238 I CB -0.332 37.723 38.000 0.092 0.000 1.051 238 I HN 0.238 nan 8.210 nan 0.000 0.409 239 K N 0.663 121.108 120.400 0.074 0.000 2.103 239 K HA -0.216 4.104 4.320 0.000 0.000 0.207 239 K C 1.446 177.938 176.600 -0.179 0.000 1.048 239 K CA 1.716 57.968 56.287 -0.058 0.000 0.930 239 K CB -0.108 32.331 32.500 -0.102 0.000 0.716 239 K HN 0.432 nan 8.250 nan 0.000 0.444 240 H N -1.122 117.969 119.070 0.035 0.000 2.524 240 H HA 0.226 4.782 4.556 0.000 0.000 0.280 240 H C 0.445 175.791 175.328 0.031 0.000 1.018 240 H CA 0.508 56.575 56.048 0.030 0.000 1.165 240 H CB 0.687 30.466 29.762 0.029 0.000 1.411 240 H HN 0.454 nan 8.280 nan 0.000 0.569 241 G N 1.357 110.213 108.800 0.094 0.000 2.314 241 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 241 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 241 G C 0.376 175.322 174.900 0.077 0.000 1.059 241 G CA 0.306 45.448 45.100 0.070 0.000 0.982 241 G HN 0.504 nan 8.290 nan 0.000 0.505 242 V N -3.014 116.952 119.914 0.086 0.000 2.881 242 V HA 0.708 4.828 4.120 0.000 0.000 0.303 242 V C 1.158 177.293 176.094 0.068 0.000 1.070 242 V CA -0.282 62.063 62.300 0.076 0.000 1.074 242 V CB 1.548 33.417 31.823 0.077 0.000 1.012 242 V HN 0.101 nan 8.190 nan 0.000 0.482 243 K N 2.075 122.514 120.400 0.065 0.000 2.354 243 K HA 0.382 4.702 4.320 0.000 0.000 0.194 243 K C 0.544 177.186 176.600 0.070 0.000 1.038 243 K CA 0.928 57.252 56.287 0.063 0.000 1.052 243 K CB 0.926 33.461 32.500 0.058 0.000 0.861 243 K HN 1.020 nan 8.250 nan 0.000 0.535 244 G N 0.593 109.438 108.800 0.075 0.000 2.718 244 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 244 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 244 G C -1.432 173.521 174.900 0.089 0.000 1.421 244 G CA -0.606 44.544 45.100 0.084 0.000 0.902 244 G HN -0.012 nan 8.290 nan 0.000 0.501 245 I N 0.899 121.528 120.570 0.098 0.000 2.534 245 I HA 0.326 4.496 4.170 0.000 0.000 0.288 245 I C -0.632 175.558 176.117 0.122 0.000 1.077 245 I CA -1.031 60.335 61.300 0.110 0.000 1.051 245 I CB 2.486 40.571 38.000 0.142 0.000 1.234 245 I HN 0.155 nan 8.210 nan 0.000 0.425 246 V N 6.276 126.263 119.914 0.122 0.000 2.370 246 V HA 0.201 4.321 4.120 0.000 0.000 0.279 246 V C -0.774 175.423 176.094 0.171 0.000 1.029 246 V CA -0.599 61.776 62.300 0.126 0.000 0.870 246 V CB 1.306 33.195 31.823 0.110 0.000 0.984 246 V HN 0.483 nan 8.190 nan 0.000 0.451 247 Y N 4.887 125.213 120.300 0.043 0.000 2.404 247 Y HA 0.600 5.150 4.550 0.000 0.000 0.344 247 Y C 0.538 176.445 175.900 0.011 0.000 0.970 247 Y CA -1.219 56.912 58.100 0.052 0.000 1.180 247 Y CB 1.002 39.507 38.460 0.076 0.000 1.138 247 Y HN 0.671 nan 8.280 nan 0.000 0.510 248 A N 6.191 128.772 122.820 -0.397 0.000 2.990 248 A HA 0.465 4.785 4.320 0.000 0.000 0.282 248 A C 0.858 177.896 177.584 -0.909 0.000 1.688 248 A CA 0.146 51.910 52.037 -0.456 0.000 1.391 248 A CB -1.244 17.647 19.000 -0.182 0.000 1.112 248 A HN 0.997 nan 8.150 nan 0.000 0.588 249 G N 0.935 109.087 108.800 -1.081 0.000 2.636 249 G HA2 0.420 4.381 3.960 0.000 0.000 0.246 249 G HA3 0.420 4.381 3.960 0.000 0.000 0.246 249 G C 0.221 174.856 174.900 -0.441 0.000 1.216 249 G CA -0.667 43.828 45.100 -1.007 0.000 0.854 249 G HN 0.623 nan 8.290 nan 0.000 0.572 250 M N 1.695 121.153 119.600 -0.237 0.000 2.217 250 M HA 0.339 4.819 4.480 0.000 0.000 0.352 250 M C 1.369 177.623 176.300 -0.076 0.000 1.376 250 M CA 1.241 56.463 55.300 -0.130 0.000 1.107 250 M CB 0.584 33.157 32.600 -0.045 0.000 1.723 250 M HN 1.086 nan 8.290 nan 0.000 0.461 251 G N 2.661 111.418 108.800 -0.071 0.000 2.591 251 G HA2 -0.307 3.653 3.960 0.000 0.000 0.298 251 G HA3 -0.307 3.653 3.960 0.000 0.000 0.298 251 G C 0.228 175.102 174.900 -0.042 0.000 1.195 251 G CA 0.087 45.162 45.100 -0.042 0.000 0.989 251 G HN 1.064 nan 8.290 nan 0.000 0.551 252 A N 0.998 123.806 122.820 -0.019 0.000 3.117 252 A HA 0.642 4.962 4.320 0.000 0.000 0.255 252 A C 1.913 179.498 177.584 0.003 0.000 1.583 252 A CA 1.387 53.419 52.037 -0.009 0.000 1.234 252 A CB -1.268 17.733 19.000 0.002 0.000 1.076 252 A HN 2.812 nan 8.150 nan 0.000 0.653 253 G N 0.128 108.919 108.800 -0.015 0.000 2.221 253 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 253 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 253 G C 0.277 175.272 174.900 0.159 0.000 1.041 253 G CA 0.369 45.493 45.100 0.041 0.000 0.807 253 G HN 0.768 nan 8.290 nan 0.000 0.502 254 S N -0.562 115.202 115.700 0.107 0.000 2.531 254 S HA 0.500 4.970 4.470 0.000 0.000 0.279 254 S C 0.761 175.473 174.600 0.188 0.000 1.305 254 S CA 0.041 58.303 58.200 0.103 0.000 1.058 254 S CB 1.832 65.058 63.200 0.043 0.000 0.899 254 S HN 1.516 nan 8.310 nan 0.000 0.493 255 V N 1.438 121.391 119.914 0.066 0.000 2.612 255 V HA 0.802 4.922 4.120 0.000 0.000 0.301 255 V C 0.333 176.390 176.094 -0.061 0.000 1.046 255 V CA -0.967 61.300 62.300 -0.056 0.000 0.946 255 V CB 1.341 33.014 31.823 -0.250 0.000 1.003 255 V HN 0.866 nan 8.190 nan 0.000 0.459 256 S N 3.133 118.785 115.700 -0.080 0.000 2.681 256 S HA 0.359 4.829 4.470 0.000 0.000 0.270 256 S C 0.997 175.529 174.600 -0.114 0.000 1.209 256 S CA -0.125 58.029 58.200 -0.077 0.000 0.988 256 S CB 1.102 64.258 63.200 -0.072 0.000 1.006 256 S HN 1.043 nan 8.310 nan 0.000 0.558 257 K N 0.583 120.928 120.400 -0.091 0.000 2.152 257 K HA -0.123 4.197 4.320 0.000 0.000 0.206 257 K C 1.899 178.425 176.600 -0.123 0.000 1.048 257 K CA 1.150 57.379 56.287 -0.096 0.000 0.933 257 K CB -0.272 32.189 32.500 -0.066 0.000 0.721 257 K HN 0.549 nan 8.250 nan 0.000 0.447 258 R N 0.524 120.949 120.500 -0.125 0.000 2.093 258 R HA 0.029 4.369 4.340 0.000 0.000 0.224 258 R C 2.687 178.848 176.300 -0.232 0.000 1.101 258 R CA 1.116 57.132 56.100 -0.139 0.000 0.979 258 R CB -0.390 29.846 30.300 -0.106 0.000 0.877 258 R HN 0.452 nan 8.270 nan 0.000 0.441 259 G N 0.932 109.576 108.800 -0.261 0.000 2.403 259 G HA2 -0.274 3.687 3.960 0.000 0.000 0.216 259 G HA3 -0.274 3.687 3.960 0.000 0.000 0.216 259 G C 1.071 175.627 174.900 -0.573 0.000 1.154 259 G CA 0.698 45.525 45.100 -0.455 0.000 0.784 259 G HN 0.203 nan 8.290 nan 0.000 0.538 260 D N 1.202 121.382 120.400 -0.365 0.000 2.097 260 D HA -0.024 4.616 4.640 0.000 0.000 0.195 260 D C 2.744 178.868 176.300 -0.294 0.000 0.989 260 D CA 1.311 55.132 54.000 -0.299 0.000 0.827 260 D CB -0.368 40.318 40.800 -0.190 0.000 0.966 260 D HN 0.217 nan 8.370 nan 0.000 0.456 261 A N 0.090 122.755 122.820 -0.259 0.000 1.969 261 A HA 0.069 4.389 4.320 0.000 0.000 0.218 261 A C 2.341 179.758 177.584 -0.279 0.000 1.169 261 A CA 1.904 53.815 52.037 -0.211 0.000 0.635 261 A CB -0.980 17.934 19.000 -0.143 0.000 0.810 261 A HN 0.355 nan 8.150 nan 0.000 0.445 262 G N 0.056 108.567 108.800 -0.481 0.000 2.402 262 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 262 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 262 G C 1.524 176.009 174.900 -0.691 0.000 1.162 262 G CA 1.067 45.747 45.100 -0.700 0.000 0.777 262 G HN 0.460 nan 8.290 nan 0.000 0.539 263 I N 0.163 120.277 120.570 -0.761 0.000 2.202 263 I HA -0.131 4.039 4.170 0.000 0.000 0.242 263 I C 3.020 179.014 176.117 -0.205 0.000 1.091 263 I CA 0.897 61.957 61.300 -0.400 0.000 1.368 263 I CB -0.211 37.565 38.000 -0.373 0.000 1.058 263 I HN 0.086 nan 8.210 nan 0.000 0.410 264 R N 0.669 121.048 120.500 -0.203 0.000 2.120 264 R HA -0.186 4.154 4.340 0.000 0.000 0.234 264 R C 2.290 178.539 176.300 -0.085 0.000 1.123 264 R CA 1.105 57.133 56.100 -0.122 0.000 0.975 264 R CB -0.272 29.959 30.300 -0.115 0.000 0.866 264 R HN 0.331 nan 8.270 nan 0.000 0.446 265 K N 0.705 121.048 120.400 -0.095 0.000 2.103 265 K HA -0.063 4.257 4.320 0.000 0.000 0.204 265 K C 2.031 178.625 176.600 -0.011 0.000 1.052 265 K CA 1.185 57.445 56.287 -0.045 0.000 0.945 265 K CB -0.010 32.468 32.500 -0.036 0.000 0.722 265 K HN 0.137 nan 8.250 nan 0.000 0.443 266 A N 1.311 124.128 122.820 -0.005 0.000 1.930 266 A HA -0.149 4.171 4.320 0.000 0.000 0.217 266 A C 1.747 179.344 177.584 0.022 0.000 1.175 266 A CA 1.439 53.500 52.037 0.040 0.000 0.627 266 A CB -0.355 18.698 19.000 0.089 0.000 0.815 266 A HN 0.426 nan 8.150 nan 0.000 0.443 267 E N 0.340 120.538 120.200 -0.004 0.000 2.204 267 E HA -0.121 4.229 4.350 0.000 0.000 0.194 267 E C 2.106 178.705 176.600 -0.001 0.000 0.989 267 E CA 1.190 57.588 56.400 -0.004 0.000 0.824 267 E CB -0.147 29.540 29.700 -0.022 0.000 0.756 267 E HN 0.785 nan 8.360 nan 0.000 0.477 268 S N 0.389 116.085 115.700 -0.006 0.000 2.561 268 S HA 0.024 4.494 4.470 0.000 0.000 0.225 268 S C 1.452 176.056 174.600 0.007 0.000 0.977 268 S CA 0.447 58.645 58.200 -0.003 0.000 0.926 268 S CB 0.171 63.365 63.200 -0.009 0.000 0.769 268 S HN -0.011 nan 8.310 nan 0.000 0.533 269 K N 0.636 121.044 120.400 0.015 0.000 2.399 269 K HA 0.342 4.662 4.320 0.000 0.000 0.204 269 K C 1.234 177.850 176.600 0.026 0.000 1.023 269 K CA 0.450 56.750 56.287 0.021 0.000 1.127 269 K CB 0.176 32.694 32.500 0.029 0.000 0.856 269 K HN 0.509 nan 8.250 nan 0.000 0.514 270 G N 1.690 110.504 108.800 0.024 0.000 2.176 270 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 270 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 270 G C 0.214 175.137 174.900 0.037 0.000 0.979 270 G CA -0.116 45.001 45.100 0.028 0.000 0.641 270 G HN 0.306 nan 8.290 nan 0.000 0.530 271 I N 1.546 122.141 120.570 0.041 0.000 2.471 271 I HA 0.286 4.456 4.170 0.000 0.000 0.286 271 I C 0.872 177.019 176.117 0.050 0.000 1.079 271 I CA -0.640 60.692 61.300 0.053 0.000 1.398 271 I CB 1.359 39.398 38.000 0.064 0.000 1.403 271 I HN -0.122 nan 8.210 nan 0.000 0.530 272 V N 7.923 127.872 119.914 0.058 0.000 2.455 272 V HA 0.149 4.269 4.120 0.000 0.000 0.273 272 V C 0.286 176.413 176.094 0.055 0.000 1.045 272 V CA -0.361 61.971 62.300 0.055 0.000 0.976 272 V CB 1.162 33.029 31.823 0.074 0.000 0.993 272 V HN 0.392 nan 8.190 nan 0.000 0.475 273 V N 5.932 125.865 119.914 0.033 0.000 2.483 273 V HA 0.517 4.637 4.120 0.000 0.000 0.295 273 V C -0.146 175.938 176.094 -0.016 0.000 1.035 273 V CA -0.575 61.745 62.300 0.034 0.000 0.896 273 V CB 2.004 33.847 31.823 0.033 0.000 0.986 273 V HN 0.577 nan 8.190 nan 0.000 0.447 274 V N 5.185 125.085 119.914 -0.024 0.000 2.444 274 V HA 0.450 4.570 4.120 0.000 0.000 0.294 274 V C 0.063 176.129 176.094 -0.046 0.000 1.022 274 V CA -0.821 61.389 62.300 -0.150 0.000 0.850 274 V CB 1.789 33.404 31.823 -0.347 0.000 0.992 274 V HN 0.800 nan 8.190 nan 0.000 0.426 275 R N 2.704 123.182 120.500 -0.037 0.000 2.248 275 R HA 0.455 4.795 4.340 0.000 0.000 0.337 275 R C 0.317 176.617 176.300 0.000 0.000 1.085 275 R CA 0.056 56.207 56.100 0.085 0.000 0.934 275 R CB 1.172 31.544 30.300 0.121 0.000 1.034 275 R HN 0.733 nan 8.270 nan 0.000 0.465 276 S N 1.306 116.999 115.700 -0.012 0.000 2.561 276 S HA 0.489 4.959 4.470 0.000 0.000 0.282 276 S C -0.412 174.122 174.600 -0.109 0.000 1.123 276 S CA -0.524 57.648 58.200 -0.047 0.000 1.011 276 S CB 1.485 64.673 63.200 -0.021 0.000 1.244 276 S HN 0.458 nan 8.310 nan 0.000 0.503 277 S N -0.964 114.674 115.700 -0.104 0.000 2.541 277 S HA 0.430 4.900 4.470 0.000 0.000 0.280 277 S C 0.329 174.846 174.600 -0.138 0.000 1.112 277 S CA -0.759 57.358 58.200 -0.138 0.000 0.925 277 S CB 1.226 64.380 63.200 -0.076 0.000 1.067 277 S HN 0.750 nan 8.310 nan 0.000 0.479 278 R N 1.671 122.050 120.500 -0.202 0.000 2.297 278 R HA 0.070 4.411 4.340 0.000 0.000 0.197 278 R C 1.498 177.770 176.300 -0.047 0.000 0.943 278 R CA 1.223 57.231 56.100 -0.153 0.000 1.038 278 R CB -1.055 29.004 30.300 -0.402 0.000 0.957 278 R HN 0.680 nan 8.270 nan 0.000 0.484 279 T N -2.539 111.980 114.554 -0.057 0.000 2.708 279 T HA 0.032 4.382 4.350 0.000 0.000 0.266 279 T C 1.762 176.455 174.700 -0.011 0.000 1.037 279 T CA 1.449 63.532 62.100 -0.028 0.000 1.146 279 T CB -0.270 68.579 68.868 -0.031 0.000 0.865 279 T HN 0.502 nan 8.240 nan 0.000 0.435 280 G N 0.267 109.060 108.800 -0.011 0.000 2.336 280 G HA2 0.050 4.010 3.960 0.000 0.000 0.194 280 G HA3 0.050 4.010 3.960 0.000 0.000 0.194 280 G C 0.289 175.184 174.900 -0.008 0.000 0.999 280 G CA 0.338 45.434 45.100 -0.006 0.000 0.669 280 G HN 1.644 nan 8.290 nan 0.000 0.482 281 S N -1.347 114.346 115.700 -0.011 0.000 2.636 281 S HA 0.912 5.382 4.470 0.000 0.000 0.266 281 S C 0.236 174.830 174.600 -0.010 0.000 1.147 281 S CA 0.680 58.873 58.200 -0.012 0.000 0.815 281 S CB 1.590 64.775 63.200 -0.025 0.000 1.119 281 S HN 2.510 nan 8.310 nan 0.000 0.470 282 G N -0.078 108.718 108.800 -0.008 0.000 2.661 282 G HA2 0.149 4.109 3.960 0.000 0.000 0.685 282 G HA3 0.149 4.109 3.960 0.000 0.000 0.685 282 G C -1.283 173.628 174.900 0.018 0.000 1.298 282 G CA -0.489 44.610 45.100 -0.002 0.000 0.855 282 G HN 1.102 nan 8.290 nan 0.000 0.560 283 I N 0.286 120.870 120.570 0.025 0.000 2.392 283 I HA 0.418 4.588 4.170 0.000 0.000 0.295 283 I C 0.729 176.869 176.117 0.039 0.000 0.985 283 I CA -0.725 60.603 61.300 0.047 0.000 1.221 283 I CB 1.358 39.392 38.000 0.057 0.000 1.366 283 I HN 0.361 nan 8.210 nan 0.000 0.467 284 V N 8.627 128.568 119.914 0.046 0.000 2.320 284 V HA 0.236 4.356 4.120 0.000 0.000 0.265 284 V C -1.894 174.234 176.094 0.056 0.000 1.048 284 V CA -1.382 60.938 62.300 0.033 0.000 0.865 284 V CB 0.910 32.741 31.823 0.013 0.000 1.043 284 V HN 0.607 nan 8.190 nan 0.000 0.474 285 P HA 0.341 nan 4.420 nan 0.000 0.274 285 P C -2.750 174.585 177.300 0.057 0.000 1.237 285 P CA -1.907 61.229 63.100 0.061 0.000 0.793 285 P CB 0.184 31.907 31.700 0.038 0.000 0.977 286 P HA 0.183 nan 4.420 nan 0.000 0.268 286 P C -0.639 176.678 177.300 0.028 0.000 1.205 286 P CA 0.744 63.877 63.100 0.055 0.000 0.771 286 P CB 0.177 31.910 31.700 0.056 0.000 0.858 287 D N 1.471 121.881 120.400 0.017 0.000 2.375 287 D HA 0.326 4.967 4.640 0.000 0.000 0.241 287 D C 0.517 176.816 176.300 -0.002 0.000 1.361 287 D CA -0.572 53.431 54.000 0.006 0.000 0.995 287 D CB 0.987 41.789 40.800 0.004 0.000 1.312 287 D HN 0.181 nan 8.370 nan 0.000 0.576 288 A N 2.326 125.144 122.820 -0.003 0.000 2.172 288 A HA 0.143 4.463 4.320 0.000 0.000 0.216 288 A C 1.877 179.452 177.584 -0.015 0.000 1.154 288 A CA 1.441 53.474 52.037 -0.007 0.000 0.701 288 A CB -0.205 18.792 19.000 -0.006 0.000 0.789 288 A HN 0.545 nan 8.150 nan 0.000 0.465 289 G N -1.289 107.501 108.800 -0.016 0.000 2.623 289 G HA2 0.157 4.117 3.960 0.000 0.000 0.214 289 G HA3 0.157 4.117 3.960 0.000 0.000 0.214 289 G C 0.701 175.582 174.900 -0.032 0.000 1.138 289 G CA 0.032 45.119 45.100 -0.022 0.000 0.794 289 G HN 0.602 nan 8.290 nan 0.000 0.535 290 Q N 0.420 120.201 119.800 -0.032 0.000 2.306 290 Q HA 0.370 4.710 4.340 0.000 0.000 0.265 290 Q C -2.483 173.485 176.000 -0.053 0.000 1.022 290 Q CA -2.115 53.660 55.803 -0.047 0.000 0.853 290 Q CB 2.488 31.203 28.738 -0.038 0.000 1.327 290 Q HN 0.067 nan 8.270 nan 0.000 0.449 291 P HA 0.266 nan 4.420 nan 0.000 0.276 291 P C -0.013 177.244 177.300 -0.071 0.000 1.261 291 P CA 0.197 63.251 63.100 -0.077 0.000 0.800 291 P CB 0.500 32.136 31.700 -0.108 0.000 1.066 292 G N -0.790 107.975 108.800 -0.058 0.000 2.814 292 G HA2 -0.153 3.807 3.960 0.000 0.000 0.677 292 G HA3 -0.153 3.807 3.960 0.000 0.000 0.677 292 G C -0.635 174.233 174.900 -0.053 0.000 1.429 292 G CA -0.560 44.509 45.100 -0.051 0.000 0.868 292 G HN 0.545 nan 8.290 nan 0.000 0.553 293 L N -0.543 120.632 121.223 -0.079 0.000 2.479 293 L HA 0.700 5.040 4.340 0.000 0.000 0.249 293 L C 1.300 178.075 176.870 -0.158 0.000 1.178 293 L CA -0.779 53.992 54.840 -0.115 0.000 0.811 293 L CB 0.978 42.937 42.059 -0.168 0.000 1.187 293 L HN 0.933 nan 8.230 nan 0.000 0.480 294 V N -2.108 117.699 119.914 -0.178 0.000 2.667 294 V HA 0.631 4.751 4.120 0.000 0.000 0.308 294 V C 0.443 176.339 176.094 -0.329 0.000 1.048 294 V CA -0.413 61.788 62.300 -0.164 0.000 0.928 294 V CB 1.338 33.143 31.823 -0.029 0.000 1.004 294 V HN 0.836 nan 8.190 nan 0.000 0.444 295 A N 1.276 123.960 122.820 -0.227 0.000 2.275 295 A HA 0.211 4.531 4.320 0.000 0.000 0.212 295 A C 1.088 178.724 177.584 0.086 0.000 1.201 295 A CA 0.773 52.719 52.037 -0.151 0.000 0.843 295 A CB -0.888 18.087 19.000 -0.043 0.000 0.873 295 A HN 1.368 nan 8.150 nan 0.000 0.492 296 D N -0.709 119.714 120.400 0.039 0.000 3.955 296 D HA -0.269 4.371 4.640 0.000 0.000 0.142 296 D C 1.214 177.585 176.300 0.118 0.000 0.877 296 D CA 2.791 56.864 54.000 0.122 0.000 1.100 296 D CB -1.282 39.610 40.800 0.154 0.000 0.533 296 D HN 0.676 nan 8.370 nan 0.000 0.546 297 S N 0.207 115.992 115.700 0.142 0.000 2.540 297 S HA 0.334 4.804 4.470 0.000 0.000 0.218 297 S C 1.099 175.759 174.600 0.101 0.000 0.977 297 S CA -0.314 57.955 58.200 0.115 0.000 0.918 297 S CB -0.023 63.258 63.200 0.136 0.000 0.806 297 S HN 0.367 nan 8.310 nan 0.000 0.496 298 L N 3.725 125.014 121.223 0.110 0.000 2.455 298 L HA 0.257 4.597 4.340 0.000 0.000 0.272 298 L C 0.972 177.869 176.870 0.046 0.000 1.174 298 L CA -0.450 54.423 54.840 0.056 0.000 0.869 298 L CB 0.659 42.778 42.059 0.100 0.000 1.130 298 L HN 0.375 nan 8.230 nan 0.000 0.474 299 S N 3.058 118.758 115.700 0.000 0.000 2.608 299 S HA 0.236 4.706 4.470 0.000 0.000 0.261 299 S C -1.839 172.776 174.600 0.025 0.000 1.314 299 S CA -1.127 57.077 58.200 0.007 0.000 0.992 299 S CB 0.780 63.978 63.200 -0.005 0.000 0.935 299 S HN 0.415 nan 8.310 nan 0.000 0.564 300 P HA -0.063 nan 4.420 nan 0.000 0.215 300 P C 1.598 178.933 177.300 0.058 0.000 1.153 300 P CA 1.955 65.082 63.100 0.045 0.000 0.853 300 P CB -0.300 31.425 31.700 0.041 0.000 0.788 301 A N 0.207 123.052 122.820 0.041 0.000 1.858 301 A HA -0.232 4.088 4.320 0.000 0.000 0.216 301 A C 2.100 179.711 177.584 0.045 0.000 1.190 301 A CA 1.957 54.020 52.037 0.044 0.000 0.617 301 A CB -1.120 17.900 19.000 0.034 0.000 0.827 301 A HN 0.147 nan 8.150 nan 0.000 0.443 302 K N -0.050 120.342 120.400 -0.013 0.000 2.148 302 K HA -0.032 4.288 4.320 0.000 0.000 0.204 302 K C 2.285 178.896 176.600 0.018 0.000 1.050 302 K CA 1.286 57.521 56.287 -0.087 0.000 0.942 302 K CB -0.179 32.051 32.500 -0.450 0.000 0.724 302 K HN 0.401 nan 8.250 nan 0.000 0.446 303 S N 1.129 116.883 115.700 0.090 0.000 2.382 303 S HA -0.161 4.309 4.470 0.000 0.000 0.228 303 S C 1.910 176.660 174.600 0.251 0.000 1.027 303 S CA 1.135 59.506 58.200 0.285 0.000 0.991 303 S CB -0.159 63.233 63.200 0.320 0.000 0.823 303 S HN 0.323 nan 8.310 nan 0.000 0.469 304 R N 0.901 121.496 120.500 0.159 0.000 2.081 304 R HA -0.064 4.276 4.340 0.000 0.000 0.235 304 R C 1.951 178.313 176.300 0.103 0.000 1.131 304 R CA 1.284 57.462 56.100 0.130 0.000 0.960 304 R CB -0.286 30.074 30.300 0.100 0.000 0.856 304 R HN 0.273 nan 8.270 nan 0.000 0.436 305 I N 1.258 121.896 120.570 0.112 0.000 2.179 305 I HA -0.264 3.906 4.170 0.000 0.000 0.242 305 I C 2.400 178.466 176.117 -0.085 0.000 1.088 305 I CA 0.952 62.309 61.300 0.096 0.000 1.357 305 I CB -1.200 36.930 38.000 0.215 0.000 1.051 305 I HN 0.298 nan 8.210 nan 0.000 0.409 306 L N 0.598 121.764 121.223 -0.095 0.000 2.046 306 L HA -0.170 4.170 4.340 0.000 0.000 0.208 306 L C 2.319 178.964 176.870 -0.375 0.000 1.077 306 L CA 1.554 56.146 54.840 -0.414 0.000 0.747 306 L CB -0.823 40.921 42.059 -0.525 0.000 0.896 306 L HN 0.125 nan 8.230 nan 0.000 0.432 307 L N -0.691 120.502 121.223 -0.050 0.000 2.017 307 L HA -0.218 4.122 4.340 0.000 0.000 0.208 307 L C 2.545 179.415 176.870 -0.001 0.000 1.073 307 L CA 2.310 57.215 54.840 0.109 0.000 0.745 307 L CB -0.658 41.552 42.059 0.253 0.000 0.894 307 L HN 0.474 nan 8.230 nan 0.000 0.432 308 M N -1.431 118.156 119.600 -0.021 0.000 2.080 308 M HA -0.264 4.216 4.480 0.000 0.000 0.260 308 M C 2.082 178.323 176.300 -0.099 0.000 1.068 308 M CA 2.018 57.307 55.300 -0.018 0.000 1.109 308 M CB -0.148 32.470 32.600 0.029 0.000 1.342 308 M HN 0.343 nan 8.290 nan 0.000 0.405 309 L N -0.312 120.744 121.223 -0.278 0.000 2.156 309 L HA -0.069 4.271 4.340 0.000 0.000 0.208 309 L C 2.718 179.359 176.870 -0.382 0.000 1.095 309 L CA 0.820 55.398 54.840 -0.438 0.000 0.770 309 L CB -0.869 40.677 42.059 -0.855 0.000 0.914 309 L HN 0.393 nan 8.230 nan 0.000 0.439 310 A N 0.204 122.786 122.820 -0.397 0.000 1.933 310 A HA -0.126 4.194 4.320 0.000 0.000 0.218 310 A C 2.159 179.805 177.584 0.104 0.000 1.175 310 A CA 1.212 53.215 52.037 -0.055 0.000 0.628 310 A CB -0.612 18.441 19.000 0.089 0.000 0.814 310 A HN 0.383 nan 8.150 nan 0.000 0.444 311 L N 0.279 121.532 121.223 0.049 0.000 2.551 311 L HA -0.088 4.252 4.340 0.000 0.000 0.228 311 L C 2.602 179.508 176.870 0.060 0.000 1.153 311 L CA 1.353 56.237 54.840 0.072 0.000 0.851 311 L CB -0.522 41.574 42.059 0.061 0.000 0.959 311 L HN 0.655 nan 8.230 nan 0.000 0.451 312 T N -4.268 110.312 114.554 0.043 0.000 3.067 312 T HA -0.020 4.330 4.350 0.000 0.000 0.261 312 T C 1.685 176.422 174.700 0.062 0.000 1.110 312 T CA 0.409 62.535 62.100 0.043 0.000 1.113 312 T CB 0.150 69.032 68.868 0.024 0.000 0.917 312 T HN 0.292 nan 8.240 nan 0.000 0.499 313 K N -0.093 120.365 120.400 0.096 0.000 2.306 313 K HA 0.272 4.592 4.320 0.000 0.000 0.200 313 K C 0.785 177.453 176.600 0.113 0.000 1.083 313 K CA 0.394 56.741 56.287 0.101 0.000 0.959 313 K CB 0.738 33.304 32.500 0.110 0.000 0.994 313 K HN 0.282 nan 8.250 nan 0.000 0.492 314 T N -0.576 114.068 114.554 0.151 0.000 2.821 314 T HA 0.161 4.511 4.350 0.000 0.000 0.306 314 T C -0.293 174.481 174.700 0.123 0.000 1.313 314 T CA -0.520 61.658 62.100 0.130 0.000 1.012 314 T CB 1.893 70.847 68.868 0.144 0.000 1.298 314 T HN 0.173 nan 8.240 nan 0.000 0.502 315 T N -0.464 114.144 114.554 0.090 0.000 3.040 315 T HA 0.302 4.652 4.350 0.000 0.000 0.266 315 T C 0.486 175.227 174.700 0.068 0.000 1.005 315 T CA -0.349 61.799 62.100 0.080 0.000 0.906 315 T CB -0.179 68.725 68.868 0.060 0.000 1.082 315 T HN 0.446 nan 8.240 nan 0.000 0.531 316 N N 3.388 122.126 118.700 0.063 0.000 2.427 316 N HA 0.171 4.912 4.740 0.000 0.000 0.269 316 N C -1.862 173.673 175.510 0.041 0.000 1.235 316 N CA -1.921 51.153 53.050 0.040 0.000 0.934 316 N CB 1.565 40.066 38.487 0.023 0.000 1.121 316 N HN 0.036 nan 8.380 nan 0.000 0.480 317 P HA -0.094 nan 4.420 nan 0.000 0.218 317 P C 0.701 178.018 177.300 0.028 0.000 1.148 317 P CA 1.220 64.342 63.100 0.037 0.000 0.822 317 P CB 0.210 31.924 31.700 0.023 0.000 0.784 318 A N -0.644 122.183 122.820 0.011 0.000 1.873 318 A HA -0.124 4.196 4.320 0.000 0.000 0.215 318 A C 2.301 179.864 177.584 -0.034 0.000 1.186 318 A CA 1.688 53.727 52.037 0.002 0.000 0.616 318 A CB -1.599 17.400 19.000 -0.002 0.000 0.823 318 A HN 0.031 nan 8.150 nan 0.000 0.442 319 V N 0.322 120.187 119.914 -0.081 0.000 2.427 319 V HA -0.236 3.884 4.120 0.000 0.000 0.248 319 V C 2.387 178.236 176.094 -0.408 0.000 1.051 319 V CA 1.877 64.029 62.300 -0.246 0.000 1.048 319 V CB -0.705 30.995 31.823 -0.205 0.000 0.666 319 V HN 0.554 nan 8.190 nan 0.000 0.456 320 I N -0.106 120.411 120.570 -0.088 0.000 2.315 320 I HA -0.253 3.917 4.170 0.000 0.000 0.248 320 I C 2.616 178.893 176.117 0.267 0.000 1.117 320 I CA 1.429 62.834 61.300 0.174 0.000 1.404 320 I CB -0.313 37.847 38.000 0.267 0.000 1.071 320 I HN 0.336 nan 8.210 nan 0.000 0.419 321 Q N 1.204 121.088 119.800 0.140 0.000 2.119 321 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 321 Q C 1.599 177.731 176.000 0.219 0.000 0.972 321 Q CA 1.735 57.633 55.803 0.157 0.000 0.847 321 Q CB -0.121 28.683 28.738 0.110 0.000 0.903 321 Q HN 0.395 nan 8.270 nan 0.000 0.433 322 D N -1.021 119.450 120.400 0.119 0.000 2.144 322 D HA -0.158 4.483 4.640 0.000 0.000 0.199 322 D C 1.455 177.907 176.300 0.254 0.000 0.984 322 D CA 1.036 55.120 54.000 0.140 0.000 0.834 322 D CB -0.281 40.499 40.800 -0.034 0.000 0.955 322 D HN 0.349 nan 8.370 nan 0.000 0.465 323 Y N -0.077 120.397 120.300 0.290 0.000 2.181 323 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 323 Y C 2.223 178.264 175.900 0.235 0.000 1.146 323 Y CA 0.381 58.662 58.100 0.302 0.000 1.164 323 Y CB -1.000 37.546 38.460 0.143 0.000 0.982 323 Y HN -0.027 nan 8.280 nan 0.000 0.515 324 F N -1.077 119.019 119.950 0.243 0.000 2.365 324 F HA -0.183 4.344 4.527 0.000 0.000 0.300 324 F C 2.158 177.951 175.800 -0.011 0.000 1.090 324 F CA 1.344 59.378 58.000 0.057 0.000 1.408 324 F CB -0.251 38.683 39.000 -0.110 0.000 1.060 324 F HN 0.236 nan 8.300 nan 0.000 0.534 325 H N -1.986 117.290 119.070 0.343 0.000 2.592 325 H HA 0.373 4.929 4.556 0.000 0.000 0.265 325 H C 1.908 177.350 175.328 0.191 0.000 0.955 325 H CA 0.916 57.102 56.048 0.231 0.000 1.175 325 H CB 0.208 30.071 29.762 0.168 0.000 1.433 325 H HN 0.274 nan 8.280 nan 0.000 0.537 326 A N -0.272 122.744 122.820 0.326 0.000 2.070 326 A HA 0.180 4.500 4.320 0.000 0.000 0.202 326 A C 0.243 177.854 177.584 0.044 0.000 1.277 326 A CA -0.029 52.109 52.037 0.167 0.000 0.872 326 A CB 0.220 19.300 19.000 0.133 0.000 0.933 326 A HN 0.072 nan 8.150 nan 0.000 0.475 327 Y N 0.000 120.398 120.300 0.163 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.184 58.100 0.139 0.000 1.940 327 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758