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 2uyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKNERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 I N -1.360 119.142 120.570 -0.112 0.000 3.062 2 I HA 0.685 4.855 4.170 -0.001 0.000 0.316 2 I C -0.323 175.752 176.117 -0.070 0.000 1.041 2 I CA -0.568 60.682 61.300 -0.083 0.000 1.069 2 I CB 1.576 39.517 38.000 -0.099 0.000 1.300 2 I HN 0.908 nan 8.210 nan 0.000 0.518 3 E N 2.726 122.899 120.200 -0.045 0.000 2.249 3 E HA 0.359 4.709 4.350 -0.001 0.000 0.280 3 E C -1.308 175.277 176.600 -0.025 0.000 1.016 3 E CA -0.726 55.659 56.400 -0.025 0.000 0.830 3 E CB 1.202 30.895 29.700 -0.013 0.000 1.081 3 E HN 0.481 nan 8.360 nan 0.000 0.395 4 I N 5.382 125.954 120.570 0.002 0.000 2.382 4 I HA 0.144 4.314 4.170 -0.001 0.000 0.285 4 I C 0.790 176.945 176.117 0.064 0.000 1.007 4 I CA -0.335 60.988 61.300 0.037 0.000 1.142 4 I CB 1.284 39.335 38.000 0.085 0.000 1.289 4 I HN 0.668 nan 8.210 nan 0.000 0.453 5 K N 2.402 122.840 120.400 0.063 0.000 2.044 5 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 5 K C -0.156 176.502 176.600 0.096 0.000 1.049 5 K CA 0.796 57.122 56.287 0.064 0.000 0.945 5 K CB 0.231 32.757 32.500 0.043 0.000 0.724 5 K HN 0.492 nan 8.250 nan 0.000 0.440 6 D N 2.435 122.930 120.400 0.158 0.000 2.374 6 D HA 0.044 4.684 4.640 -0.001 0.000 0.240 6 D C -0.658 175.734 176.300 0.153 0.000 1.229 6 D CA 0.297 54.396 54.000 0.165 0.000 0.895 6 D CB 0.679 41.626 40.800 0.245 0.000 1.046 6 D HN -0.064 nan 8.370 nan 0.000 0.498 7 K N 3.125 123.572 120.400 0.078 0.000 2.111 7 K HA 0.046 4.366 4.320 -0.001 0.000 0.249 7 K C 1.131 177.726 176.600 -0.009 0.000 1.157 7 K CA -0.323 55.995 56.287 0.051 0.000 1.048 7 K CB 0.727 33.259 32.500 0.054 0.000 1.498 7 K HN 0.220 nan 8.250 nan 0.000 0.344 8 Q N 0.682 120.423 119.800 -0.097 0.000 2.248 8 Q HA -0.139 4.201 4.340 -0.001 0.000 0.208 8 Q C 1.248 177.199 176.000 -0.081 0.000 0.984 8 Q CA 1.277 56.976 55.803 -0.173 0.000 0.875 8 Q CB 0.067 28.549 28.738 -0.426 0.000 0.910 8 Q HN 0.579 nan 8.270 nan 0.000 0.433 9 L N 0.669 121.871 121.223 -0.035 0.000 2.700 9 L HA 0.132 4.472 4.340 -0.001 0.000 0.234 9 L C 0.308 177.203 176.870 0.042 0.000 1.156 9 L CA -0.267 54.577 54.840 0.008 0.000 0.946 9 L CB 0.096 42.160 42.059 0.009 0.000 1.216 9 L HN -0.110 nan 8.230 nan 0.000 0.493 10 T N 0.774 115.349 114.554 0.034 0.000 2.908 10 T HA 0.244 4.594 4.350 -0.001 0.000 0.301 10 T C 1.246 175.976 174.700 0.051 0.000 1.019 10 T CA 1.165 63.295 62.100 0.049 0.000 1.152 10 T CB 0.960 69.851 68.868 0.039 0.000 0.966 10 T HN 0.623 nan 8.240 nan 0.000 0.540 11 G N 2.517 111.356 108.800 0.065 0.000 2.176 11 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.253 11 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.253 11 G C 0.022 174.968 174.900 0.076 0.000 0.979 11 G CA -0.321 44.815 45.100 0.061 0.000 0.641 11 G HN 0.650 nan 8.290 nan 0.000 0.530 12 L N 0.368 121.652 121.223 0.102 0.000 2.322 12 L HA 0.701 5.041 4.340 -0.001 0.000 0.279 12 L C 0.765 177.755 176.870 0.200 0.000 1.036 12 L CA -1.046 53.872 54.840 0.130 0.000 0.807 12 L CB 1.463 43.595 42.059 0.122 0.000 1.226 12 L HN 0.098 nan 8.230 nan 0.000 0.433 13 R N 2.483 123.102 120.500 0.199 0.000 2.540 13 R HA 0.703 5.043 4.340 -0.001 0.000 0.287 13 R C -1.072 175.435 176.300 0.345 0.000 0.980 13 R CA -0.452 55.781 56.100 0.221 0.000 0.966 13 R CB 1.650 32.031 30.300 0.134 0.000 1.106 13 R HN 0.452 nan 8.270 nan 0.000 0.480 14 F N 0.446 120.471 119.950 0.125 0.000 2.643 14 F HA 0.665 5.192 4.527 -0.001 0.000 0.314 14 F C -1.013 174.811 175.800 0.039 0.000 1.096 14 F CA -1.710 56.364 58.000 0.123 0.000 0.953 14 F CB 1.072 40.140 39.000 0.113 0.000 1.345 14 F HN 0.427 nan 8.300 nan 0.000 0.468 15 I N -0.212 120.348 120.570 -0.015 0.000 2.603 15 I HA 0.621 4.791 4.170 -0.001 0.000 0.300 15 I C -1.356 174.748 176.117 -0.021 0.000 1.017 15 I CA -0.598 60.599 61.300 -0.172 0.000 1.098 15 I CB 2.030 39.861 38.000 -0.281 0.000 1.279 15 I HN 0.606 nan 8.210 nan 0.000 0.437 16 D N 6.310 126.642 120.400 -0.112 0.000 2.505 16 D HA 0.418 5.058 4.640 -0.001 0.000 0.242 16 D C -0.529 175.652 176.300 -0.198 0.000 1.136 16 D CA -0.212 53.752 54.000 -0.061 0.000 0.954 16 D CB 0.483 41.275 40.800 -0.014 0.000 1.002 16 D HN 0.514 nan 8.370 nan 0.000 0.512 17 L N 2.613 123.723 121.223 -0.189 0.000 2.395 17 L HA 0.284 4.624 4.340 -0.001 0.000 0.269 17 L C 0.509 177.269 176.870 -0.182 0.000 1.133 17 L CA -0.848 53.802 54.840 -0.316 0.000 0.812 17 L CB 0.336 42.215 42.059 -0.299 0.000 1.125 17 L HN 0.359 nan 8.230 nan 0.000 0.452 18 F N 0.496 120.362 119.950 -0.139 0.000 3.067 18 F HA -0.307 4.219 4.527 -0.001 0.000 0.279 18 F C 1.619 177.393 175.800 -0.044 0.000 0.945 18 F CA 0.512 58.459 58.000 -0.088 0.000 0.948 18 F CB -1.931 37.046 39.000 -0.038 0.000 0.898 18 F HN 0.637 nan 8.300 nan 0.000 0.746 19 A N 0.250 123.040 122.820 -0.049 0.000 1.915 19 A HA 0.112 4.431 4.320 -0.001 0.000 0.220 19 A C 2.623 180.314 177.584 0.178 0.000 1.198 19 A CA 2.764 54.798 52.037 -0.006 0.000 0.647 19 A CB -1.165 17.604 19.000 -0.384 0.000 0.825 19 A HN 2.013 nan 8.150 nan 0.000 0.456 20 G N -1.402 107.485 108.800 0.146 0.000 2.596 20 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.304 20 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.304 20 G C 0.836 175.926 174.900 0.317 0.000 1.189 20 G CA 0.591 45.809 45.100 0.197 0.000 0.986 20 G HN 0.859 nan 8.290 nan 0.000 0.548 21 L N 2.103 123.495 121.223 0.282 0.000 2.395 21 L HA 0.382 4.721 4.340 -0.001 0.000 0.218 21 L C 2.242 179.497 176.870 0.641 0.000 1.130 21 L CA 1.131 56.188 54.840 0.363 0.000 0.826 21 L CB -0.284 41.764 42.059 -0.019 0.000 0.941 21 L HN 2.014 nan 8.230 nan 0.000 0.451 22 G N -0.660 108.490 108.800 0.584 0.000 2.140 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.211 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.211 22 G C 0.837 175.972 174.900 0.390 0.000 1.013 22 G CA 0.048 45.462 45.100 0.524 0.000 0.705 22 G HN 0.400 nan 8.290 nan 0.000 0.508 23 G N 0.038 109.035 108.800 0.329 0.000 2.440 23 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.218 23 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.218 23 G C 1.452 176.343 174.900 -0.015 0.000 1.154 23 G CA 1.536 46.679 45.100 0.072 0.000 0.767 23 G HN 0.501 nan 8.290 nan 0.000 0.552 24 F N 0.429 120.396 119.950 0.029 0.000 2.234 24 F HA 0.068 4.595 4.527 -0.001 0.000 0.299 24 F C 2.752 178.549 175.800 -0.005 0.000 1.087 24 F CA 1.387 59.363 58.000 -0.039 0.000 1.340 24 F CB -0.060 38.909 39.000 -0.051 0.000 1.031 24 F HN 0.034 nan 8.300 nan 0.000 0.500 25 R N 0.594 121.271 120.500 0.295 0.000 2.075 25 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 25 R C 2.128 178.550 176.300 0.204 0.000 1.126 25 R CA 1.286 57.560 56.100 0.290 0.000 0.963 25 R CB -0.429 29.830 30.300 -0.069 0.000 0.858 25 R HN 0.286 nan 8.270 nan 0.000 0.435 26 L N 0.203 121.544 121.223 0.197 0.000 2.017 26 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 26 L C 2.733 179.626 176.870 0.037 0.000 1.073 26 L CA 1.441 56.380 54.840 0.165 0.000 0.745 26 L CB -0.673 41.436 42.059 0.083 0.000 0.894 26 L HN 0.350 nan 8.230 nan 0.000 0.432 27 A N -0.013 122.781 122.820 -0.044 0.000 1.858 27 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 27 A C 2.149 179.694 177.584 -0.065 0.000 1.190 27 A CA 1.690 53.676 52.037 -0.084 0.000 0.617 27 A CB -0.714 18.205 19.000 -0.136 0.000 0.827 27 A HN 0.275 nan 8.150 nan 0.000 0.443 28 L N -0.145 120.996 121.223 -0.138 0.000 2.093 28 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 28 L C 2.429 179.227 176.870 -0.120 0.000 1.085 28 L CA 1.816 56.489 54.840 -0.277 0.000 0.755 28 L CB -0.557 40.946 42.059 -0.927 0.000 0.904 28 L HN 0.466 nan 8.230 nan 0.000 0.435 29 E N -0.889 119.327 120.200 0.027 0.000 2.106 29 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 29 E C 2.249 178.905 176.600 0.094 0.000 0.984 29 E CA 1.315 57.804 56.400 0.148 0.000 0.806 29 E CB -0.164 29.674 29.700 0.231 0.000 0.750 29 E HN 0.584 nan 8.360 nan 0.000 0.458 30 S N 0.187 115.923 115.700 0.059 0.000 2.442 30 S HA -0.136 4.334 4.470 -0.001 0.000 0.236 30 S C 1.944 176.574 174.600 0.050 0.000 1.007 30 S CA 0.822 59.049 58.200 0.044 0.000 0.965 30 S CB -0.346 62.859 63.200 0.009 0.000 0.773 30 S HN 0.262 nan 8.310 nan 0.000 0.504 31 C N 1.213 120.540 119.300 0.044 0.000 2.673 31 C HA 0.636 5.096 4.460 -0.001 0.000 0.274 31 C C 2.017 177.037 174.990 0.049 0.000 1.276 31 C CA -0.197 58.855 59.018 0.056 0.000 1.701 31 C CB -1.166 26.599 27.740 0.041 0.000 1.836 31 C HN 0.892 nan 8.230 nan 0.000 0.596 32 G N 0.444 109.284 108.800 0.066 0.000 2.176 32 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.232 32 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.232 32 G C 0.199 175.165 174.900 0.109 0.000 0.986 32 G CA 0.161 45.309 45.100 0.079 0.000 0.643 32 G HN 0.850 nan 8.290 nan 0.000 0.522 33 A N -0.045 122.850 122.820 0.125 0.000 2.366 33 A HA 0.647 4.966 4.320 -0.001 0.000 0.249 33 A C 0.395 178.210 177.584 0.386 0.000 1.084 33 A CA 0.607 52.781 52.037 0.228 0.000 0.794 33 A CB 0.557 19.650 19.000 0.155 0.000 1.034 33 A HN 0.609 nan 8.150 nan 0.000 0.491 34 E N 0.515 120.946 120.200 0.384 0.000 2.158 34 E HA 0.374 4.724 4.350 -0.001 0.000 0.271 34 E C -1.150 175.434 176.600 -0.027 0.000 0.911 34 E CA -0.603 55.930 56.400 0.222 0.000 0.767 34 E CB 1.277 31.047 29.700 0.116 0.000 1.120 34 E HN 0.723 nan 8.360 nan 0.000 0.405 35 C N 5.040 124.138 119.300 -0.336 0.000 2.415 35 C HA 0.344 4.803 4.460 -0.001 0.000 0.369 35 C C 1.249 176.001 174.990 -0.396 0.000 1.279 35 C CA -0.269 58.185 59.018 -0.941 0.000 1.886 35 C CB -0.551 26.715 27.740 -0.791 0.000 2.468 35 C HN 0.671 nan 8.230 nan 0.000 0.553 36 V N 3.622 123.335 119.914 -0.335 0.000 3.477 36 V HA 0.430 4.549 4.120 -0.001 0.000 0.297 36 V C -0.358 175.728 176.094 -0.014 0.000 1.433 36 V CA -0.055 62.175 62.300 -0.115 0.000 1.052 36 V CB -0.888 30.910 31.823 -0.043 0.000 0.895 36 V HN 0.871 nan 8.190 nan 0.000 0.438 37 Y N 0.541 120.683 120.300 -0.264 0.000 2.522 37 Y HA 0.603 5.152 4.550 -0.001 0.000 0.326 37 Y C -1.023 174.720 175.900 -0.261 0.000 1.198 37 Y CA -0.142 57.821 58.100 -0.227 0.000 1.112 37 Y CB 1.442 39.764 38.460 -0.230 0.000 1.342 37 Y HN 0.287 nan 8.280 nan 0.000 0.460 38 S N 5.363 120.469 115.700 -0.991 0.000 2.546 38 S HA 0.636 5.105 4.470 -0.001 0.000 0.274 38 S C -2.014 171.931 174.600 -1.092 0.000 1.121 38 S CA -0.861 56.833 58.200 -0.843 0.000 0.887 38 S CB 2.278 65.095 63.200 -0.639 0.000 1.094 38 S HN 0.789 nan 8.310 nan 0.000 0.474 39 N N 0.935 119.170 118.700 -0.775 0.000 2.371 39 N HA 0.491 5.230 4.740 -0.001 0.000 0.291 39 N C -1.970 173.270 175.510 -0.451 0.000 1.053 39 N CA -0.067 52.628 53.050 -0.592 0.000 0.870 39 N CB 2.220 40.423 38.487 -0.474 0.000 1.503 39 N HN 0.871 nan 8.380 nan 0.000 0.485 40 E N 3.470 123.486 120.200 -0.306 0.000 2.406 40 E HA 0.190 4.539 4.350 -0.001 0.000 0.297 40 E C -0.386 176.249 176.600 0.058 0.000 0.917 40 E CA -0.653 55.668 56.400 -0.133 0.000 0.795 40 E CB 0.047 29.653 29.700 -0.157 0.000 1.285 40 E HN 0.528 nan 8.360 nan 0.000 0.400 41 W N 4.706 125.959 121.300 -0.078 0.000 3.290 41 W HA 0.380 5.039 4.660 -0.001 0.000 0.287 41 W C -0.255 176.243 176.519 -0.035 0.000 1.288 41 W CA -0.221 57.093 57.345 -0.051 0.000 1.725 41 W CB -0.268 29.181 29.460 -0.018 0.000 1.103 41 W HN 0.473 nan 8.180 nan 0.000 0.670 42 D N 2.612 123.198 120.400 0.310 0.000 2.312 42 D HA -0.010 4.630 4.640 -0.001 0.000 0.252 42 D C 1.226 177.493 176.300 -0.054 0.000 1.150 42 D CA 0.066 54.092 54.000 0.044 0.000 0.870 42 D CB 1.665 42.557 40.800 0.154 0.000 1.153 42 D HN 0.014 nan 8.370 nan 0.000 0.457 43 K N 3.363 123.625 120.400 -0.230 0.000 2.034 43 K HA -0.260 4.060 4.320 -0.001 0.000 0.214 43 K C 1.312 177.687 176.600 -0.376 0.000 1.051 43 K CA 1.679 57.733 56.287 -0.389 0.000 0.931 43 K CB -0.113 31.965 32.500 -0.703 0.000 0.715 43 K HN 0.517 nan 8.250 nan 0.000 0.446 44 Y N 0.009 120.293 120.300 -0.027 0.000 2.314 44 Y HA 0.002 4.552 4.550 -0.001 0.000 0.293 44 Y C 2.379 178.256 175.900 -0.038 0.000 1.129 44 Y CA 0.844 58.888 58.100 -0.093 0.000 1.201 44 Y CB -0.579 37.664 38.460 -0.363 0.000 0.999 44 Y HN 0.202 nan 8.280 nan 0.000 0.541 45 A N 0.107 122.990 122.820 0.104 0.000 1.930 45 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 45 A C 2.100 179.793 177.584 0.182 0.000 1.175 45 A CA 1.524 53.641 52.037 0.134 0.000 0.627 45 A CB -0.598 18.477 19.000 0.126 0.000 0.815 45 A HN 0.519 nan 8.150 nan 0.000 0.443 46 Q N -0.386 119.480 119.800 0.110 0.000 2.124 46 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 46 Q C 1.929 178.030 176.000 0.169 0.000 0.977 46 Q CA 1.619 57.484 55.803 0.103 0.000 0.850 46 Q CB -0.193 28.556 28.738 0.018 0.000 0.901 46 Q HN 0.781 nan 8.270 nan 0.000 0.429 47 E N 0.165 120.466 120.200 0.168 0.000 2.047 47 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 47 E C 2.123 178.846 176.600 0.206 0.000 0.987 47 E CA 1.232 57.743 56.400 0.185 0.000 0.799 47 E CB -0.141 29.713 29.700 0.257 0.000 0.752 47 E HN 0.108 nan 8.360 nan 0.000 0.449 48 V N 0.406 120.505 119.914 0.308 0.000 2.515 48 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 48 V C 1.925 178.133 176.094 0.192 0.000 1.058 48 V CA 1.592 64.028 62.300 0.227 0.000 1.064 48 V CB -0.364 31.629 31.823 0.283 0.000 0.675 48 V HN 0.308 nan 8.190 nan 0.000 0.461 49 Y N 1.123 121.536 120.300 0.188 0.000 2.145 49 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 49 Y C 2.589 178.627 175.900 0.230 0.000 1.145 49 Y CA 2.511 60.785 58.100 0.291 0.000 1.148 49 Y CB -0.069 38.531 38.460 0.234 0.000 0.981 49 Y HN 0.436 nan 8.280 nan 0.000 0.507 50 E N -0.266 120.119 120.200 0.308 0.000 2.106 50 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 50 E C 2.298 178.912 176.600 0.023 0.000 0.984 50 E CA 1.157 57.662 56.400 0.176 0.000 0.806 50 E CB -0.225 29.554 29.700 0.133 0.000 0.750 50 E HN 0.553 nan 8.360 nan 0.000 0.458 51 M N 0.438 120.023 119.600 -0.025 0.000 2.149 51 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 51 M C 1.424 177.568 176.300 -0.260 0.000 1.064 51 M CA 1.377 56.604 55.300 -0.121 0.000 1.102 51 M CB 0.091 32.617 32.600 -0.123 0.000 1.369 51 M HN 0.113 nan 8.290 nan 0.000 0.408 52 N N -1.325 117.125 118.700 -0.416 0.000 2.415 52 N HA 0.043 4.782 4.740 -0.001 0.000 0.174 52 N C 0.616 175.573 175.510 -0.923 0.000 1.048 52 N CA 0.915 53.489 53.050 -0.793 0.000 0.895 52 N CB 0.409 38.135 38.487 -1.269 0.000 1.036 52 N HN 0.314 nan 8.380 nan 0.000 0.449 53 F N -0.445 119.359 119.950 -0.242 0.000 2.728 53 F HA 0.347 4.874 4.527 -0.001 0.000 0.314 53 F C 1.542 177.297 175.800 -0.076 0.000 1.094 53 F CA -0.035 57.853 58.000 -0.187 0.000 1.217 53 F CB 0.408 39.200 39.000 -0.346 0.000 1.056 53 F HN -0.063 nan 8.300 nan 0.000 0.577 54 G N 1.373 110.208 108.800 0.059 0.000 2.153 54 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 54 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 54 G C -0.058 174.901 174.900 0.099 0.000 0.994 54 G CA 0.442 45.578 45.100 0.058 0.000 0.698 54 G HN 0.498 nan 8.290 nan 0.000 0.521 55 E N -1.141 119.161 120.200 0.170 0.000 2.331 55 E HA 0.635 4.985 4.350 -0.001 0.000 0.275 55 E C -0.639 176.078 176.600 0.196 0.000 0.895 55 E CA -1.334 55.158 56.400 0.154 0.000 0.753 55 E CB 1.709 31.494 29.700 0.143 0.000 1.216 55 E HN 0.148 nan 8.360 nan 0.000 0.434 56 K N 3.155 123.611 120.400 0.092 0.000 2.248 56 K HA 0.316 4.636 4.320 -0.001 0.000 0.281 56 K C -2.366 174.204 176.600 -0.051 0.000 1.054 56 K CA -1.833 54.485 56.287 0.051 0.000 0.903 56 K CB 0.622 33.135 32.500 0.022 0.000 1.077 56 K HN 0.300 nan 8.250 nan 0.000 0.474 57 P HA -0.045 nan 4.420 nan 0.000 0.269 57 P C -0.928 176.227 177.300 -0.242 0.000 1.215 57 P CA -0.208 62.684 63.100 -0.347 0.000 0.780 57 P CB 0.622 31.997 31.700 -0.541 0.000 0.898 58 E N 0.905 120.924 120.200 -0.302 0.000 2.390 58 E HA 0.315 4.664 4.350 -0.001 0.000 0.261 58 E C 0.498 177.028 176.600 -0.116 0.000 1.076 58 E CA -0.496 55.813 56.400 -0.151 0.000 0.905 58 E CB 0.304 29.961 29.700 -0.073 0.000 0.984 58 E HN 0.528 nan 8.360 nan 0.000 0.427 59 G N 2.042 110.827 108.800 -0.025 0.000 2.535 59 G HA2 0.007 3.967 3.960 -0.001 0.000 0.282 59 G HA3 0.007 3.967 3.960 -0.001 0.000 0.282 59 G C -0.491 174.441 174.900 0.053 0.000 1.350 59 G CA -0.318 44.811 45.100 0.049 0.000 1.039 59 G HN 0.779 nan 8.290 nan 0.000 0.509 60 D N -0.972 119.540 120.400 0.186 0.000 7.932 60 D HA -0.183 4.457 4.640 -0.001 0.000 0.126 60 D C 1.393 177.663 176.300 -0.051 0.000 1.199 60 D CA 0.104 54.173 54.000 0.116 0.000 0.846 60 D CB -0.075 40.902 40.800 0.295 0.000 1.666 60 D HN 0.227 nan 8.370 nan 0.000 0.958 61 I N 3.645 124.094 120.570 -0.203 0.000 2.454 61 I HA -0.244 3.925 4.170 -0.001 0.000 0.254 61 I C 2.394 178.444 176.117 -0.112 0.000 1.156 61 I CA 2.071 63.252 61.300 -0.199 0.000 1.433 61 I CB -0.276 37.497 38.000 -0.378 0.000 1.082 61 I HN 0.623 nan 8.210 nan 0.000 0.432 62 T N -2.352 112.151 114.554 -0.086 0.000 3.051 62 T HA -0.089 4.261 4.350 -0.001 0.000 0.269 62 T C 1.447 176.143 174.700 -0.007 0.000 1.127 62 T CA 0.809 62.891 62.100 -0.030 0.000 1.107 62 T CB -0.212 68.656 68.868 -0.000 0.000 0.898 62 T HN 0.338 nan 8.240 nan 0.000 0.517 63 Q N 0.487 120.287 119.800 -0.000 0.000 2.219 63 Q HA 0.384 4.724 4.340 -0.001 0.000 0.209 63 Q C -0.141 175.856 176.000 -0.004 0.000 0.854 63 Q CA -0.047 55.762 55.803 0.011 0.000 0.960 63 Q CB 0.900 29.660 28.738 0.037 0.000 1.116 63 Q HN 0.418 nan 8.270 nan 0.000 0.500 64 V N 2.770 122.670 119.914 -0.023 0.000 2.432 64 V HA 0.158 4.278 4.120 -0.001 0.000 0.275 64 V C 0.471 176.534 176.094 -0.052 0.000 1.043 64 V CA -0.833 61.448 62.300 -0.032 0.000 0.925 64 V CB 1.357 33.160 31.823 -0.033 0.000 0.985 64 V HN 0.208 nan 8.190 nan 0.000 0.466 65 N N 4.856 123.526 118.700 -0.051 0.000 2.416 65 N HA -0.013 4.727 4.740 -0.001 0.000 0.265 65 N C 1.466 176.924 175.510 -0.086 0.000 1.195 65 N CA -0.118 52.897 53.050 -0.057 0.000 0.943 65 N CB 0.986 39.446 38.487 -0.046 0.000 1.115 65 N HN 0.813 nan 8.380 nan 0.000 0.481 66 E N 4.132 124.280 120.200 -0.087 0.000 2.333 66 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 66 E C 0.355 176.893 176.600 -0.104 0.000 1.010 66 E CA 1.337 57.673 56.400 -0.107 0.000 0.841 66 E CB -0.087 29.564 29.700 -0.082 0.000 0.757 66 E HN 0.605 nan 8.360 nan 0.000 0.508 67 K N 0.593 120.944 120.400 -0.081 0.000 2.296 67 K HA -0.030 4.289 4.320 -0.001 0.000 0.200 67 K C 2.197 178.745 176.600 -0.087 0.000 1.048 67 K CA 1.486 57.732 56.287 -0.070 0.000 0.966 67 K CB -0.087 32.383 32.500 -0.050 0.000 0.754 67 K HN 0.346 nan 8.250 nan 0.000 0.466 68 T N -1.019 113.469 114.554 -0.109 0.000 3.088 68 T HA 0.110 4.460 4.350 -0.001 0.000 0.259 68 T C 0.788 175.361 174.700 -0.211 0.000 1.122 68 T CA -0.015 62.012 62.100 -0.122 0.000 1.095 68 T CB -0.251 68.558 68.868 -0.098 0.000 0.930 68 T HN -0.042 nan 8.240 nan 0.000 0.508 69 I N 3.071 123.467 120.570 -0.290 0.000 2.471 69 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 69 I C -2.171 173.789 176.117 -0.262 0.000 1.079 69 I CA -2.690 58.315 61.300 -0.492 0.000 1.398 69 I CB 0.897 38.572 38.000 -0.542 0.000 1.403 69 I HN 0.011 nan 8.210 nan 0.000 0.530 70 P HA -0.036 nan 4.420 nan 0.000 0.267 70 P C -0.965 176.374 177.300 0.066 0.000 1.201 70 P CA -0.086 62.974 63.100 -0.067 0.000 0.775 70 P CB 0.355 32.029 31.700 -0.043 0.000 0.854 71 D N 1.983 122.417 120.400 0.057 0.000 2.443 71 D HA 0.101 4.741 4.640 -0.001 0.000 0.239 71 D C 0.394 176.780 176.300 0.143 0.000 1.136 71 D CA 1.041 55.077 54.000 0.060 0.000 0.879 71 D CB 0.028 40.832 40.800 0.007 0.000 1.195 71 D HN 0.520 nan 8.370 nan 0.000 0.443 72 H N -0.950 118.123 119.070 0.004 0.000 3.037 72 H HA 0.304 4.859 4.556 -0.001 0.000 0.355 72 H C -0.650 174.717 175.328 0.065 0.000 1.263 72 H CA -0.679 55.391 56.048 0.037 0.000 1.129 72 H CB 1.222 31.006 29.762 0.036 0.000 1.861 72 H HN 0.181 nan 8.280 nan 0.000 0.546 73 D N 0.771 121.243 120.400 0.120 0.000 2.324 73 D HA 0.223 4.863 4.640 -0.001 0.000 0.212 73 D C 0.474 176.857 176.300 0.138 0.000 0.984 73 D CA 0.808 54.855 54.000 0.078 0.000 0.885 73 D CB 1.493 42.358 40.800 0.109 0.000 0.996 73 D HN 0.373 nan 8.370 nan 0.000 0.505 74 I N 1.501 122.239 120.570 0.280 0.000 2.499 74 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 74 I C -0.872 175.485 176.117 0.398 0.000 1.048 74 I CA -0.733 60.735 61.300 0.280 0.000 1.062 74 I CB 3.110 41.245 38.000 0.224 0.000 1.238 74 I HN -0.205 nan 8.210 nan 0.000 0.426 75 L N 6.238 127.638 121.223 0.294 0.000 2.272 75 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 75 L C -0.905 176.003 176.870 0.064 0.000 1.032 75 L CA -0.114 54.833 54.840 0.179 0.000 0.810 75 L CB 0.860 43.015 42.059 0.161 0.000 1.205 75 L HN 0.689 nan 8.230 nan 0.000 0.422 76 C N 4.659 123.938 119.300 -0.035 0.000 2.355 76 C HA 0.897 5.356 4.460 -0.001 0.000 0.332 76 C C 0.228 174.924 174.990 -0.490 0.000 1.255 76 C CA -0.515 58.277 59.018 -0.377 0.000 1.792 76 C CB 0.690 28.188 27.740 -0.404 0.000 2.300 76 C HN 0.902 nan 8.230 nan 0.000 0.515 77 A N 1.955 124.365 122.820 -0.683 0.000 2.579 77 A HA 0.621 4.940 4.320 -0.001 0.000 0.288 77 A C -0.234 177.266 177.584 -0.140 0.000 1.079 77 A CA -0.088 51.815 52.037 -0.223 0.000 0.889 77 A CB 0.124 19.200 19.000 0.127 0.000 1.439 77 A HN 1.168 nan 8.150 nan 0.000 0.399 78 G N 2.691 111.438 108.800 -0.089 0.000 2.857 78 G HA2 0.527 4.486 3.960 -0.001 0.000 0.326 78 G HA3 0.527 4.486 3.960 -0.001 0.000 0.326 78 G C 0.041 174.896 174.900 -0.074 0.000 0.950 78 G CA -0.410 44.718 45.100 0.047 0.000 1.400 78 G HN 0.920 nan 8.290 nan 0.000 0.473 79 F N 1.894 121.614 119.950 -0.382 0.000 2.399 79 F HA 0.619 5.146 4.527 -0.001 0.000 0.313 79 F C -2.199 173.368 175.800 -0.388 0.000 1.202 79 F CA -3.735 53.814 58.000 -0.752 0.000 1.192 79 F CB -0.692 37.774 39.000 -0.890 0.000 1.256 79 F HN 0.084 nan 8.300 nan 0.000 0.558 80 P HA -0.028 nan 4.420 nan 0.000 0.263 80 P C 0.237 177.559 177.300 0.035 0.000 1.175 80 P CA 0.228 63.316 63.100 -0.021 0.000 0.761 80 P CB 0.275 32.006 31.700 0.051 0.000 0.794 81 C N 0.959 120.284 119.300 0.042 0.000 3.491 81 C HA 0.217 4.677 4.460 -0.001 0.000 0.298 81 C C 1.786 176.812 174.990 0.059 0.000 1.424 81 C CA -0.019 59.061 59.018 0.104 0.000 1.772 81 C CB -1.074 26.665 27.740 -0.002 0.000 2.447 81 C HN 0.424 nan 8.230 nan 0.000 0.670 82 Q N 2.785 122.594 119.800 0.015 0.000 2.152 82 Q HA -0.018 4.322 4.340 -0.001 0.000 0.206 82 Q C 2.298 178.197 176.000 -0.170 0.000 0.985 82 Q CA 2.387 58.162 55.803 -0.047 0.000 0.863 82 Q CB -0.385 28.309 28.738 -0.072 0.000 0.904 82 Q HN 0.822 nan 8.270 nan 0.000 0.422 83 A N -1.138 121.471 122.820 -0.351 0.000 2.235 83 A HA 0.067 4.387 4.320 -0.001 0.000 0.208 83 A C 0.926 177.893 177.584 -1.027 0.000 1.172 83 A CA 0.536 52.162 52.037 -0.685 0.000 0.786 83 A CB -0.163 18.308 19.000 -0.881 0.000 0.804 83 A HN 0.402 nan 8.150 nan 0.000 0.479 84 F N -1.660 118.165 119.950 -0.208 0.000 2.831 84 F HA 0.257 4.784 4.527 -0.000 0.000 0.334 84 F C 1.194 176.917 175.800 -0.129 0.000 1.071 84 F CA -0.017 57.786 58.000 -0.329 0.000 1.172 84 F CB 0.129 38.995 39.000 -0.223 0.000 1.054 84 F HN 0.058 nan 8.300 nan 0.000 0.572 85 S N 1.779 117.514 115.700 0.057 0.000 2.562 85 S HA 0.077 4.547 4.470 -0.001 0.000 0.281 85 S C 1.432 176.060 174.600 0.046 0.000 1.333 85 S CA -0.436 57.798 58.200 0.057 0.000 1.052 85 S CB 0.547 63.772 63.200 0.041 0.000 0.884 85 S HN 0.420 nan 8.310 nan 0.000 0.506 86 I N 4.088 124.690 120.570 0.052 0.000 2.700 86 I HA -0.080 4.090 4.170 -0.001 0.000 0.261 86 I C 2.022 178.159 176.117 0.035 0.000 1.219 86 I CA 1.251 62.579 61.300 0.047 0.000 1.463 86 I CB -0.220 37.806 38.000 0.043 0.000 1.092 86 I HN 0.702 nan 8.210 nan 0.000 0.452 87 S N -0.144 115.576 115.700 0.033 0.000 2.528 87 S HA 0.181 4.650 4.470 -0.001 0.000 0.219 87 S C 0.999 175.610 174.600 0.018 0.000 0.985 87 S CA 0.400 58.618 58.200 0.030 0.000 0.914 87 S CB -0.225 63.000 63.200 0.041 0.000 0.776 87 S HN 0.603 nan 8.310 nan 0.000 0.526 88 G N 0.389 109.192 108.800 0.006 0.000 2.736 88 G HA2 0.370 4.329 3.960 -0.001 0.000 0.229 88 G HA3 0.370 4.329 3.960 -0.001 0.000 0.229 88 G C 0.108 174.997 174.900 -0.020 0.000 1.380 88 G CA -0.485 44.604 45.100 -0.019 0.000 1.040 88 G HN 0.283 nan 8.290 nan 0.000 0.568 89 K N -0.165 120.212 120.400 -0.040 0.000 2.444 89 K HA 0.080 4.400 4.320 -0.001 0.000 0.193 89 K C 0.343 176.932 176.600 -0.018 0.000 1.024 89 K CA 0.125 56.395 56.287 -0.029 0.000 1.077 89 K CB 0.238 32.716 32.500 -0.037 0.000 0.833 89 K HN 0.498 nan 8.250 nan 0.000 0.517 90 Q N 0.195 119.974 119.800 -0.034 0.000 2.457 90 Q HA -0.249 4.091 4.340 -0.001 0.000 0.283 90 Q C 0.045 176.086 176.000 0.068 0.000 1.234 90 Q CA 0.609 56.424 55.803 0.020 0.000 0.877 90 Q CB -1.218 27.617 28.738 0.161 0.000 1.250 90 Q HN 0.307 nan 8.270 nan 0.000 0.481 91 K N -0.118 120.240 120.400 -0.071 0.000 2.504 91 K HA 0.011 4.330 4.320 -0.001 0.000 0.195 91 K C 1.486 178.042 176.600 -0.073 0.000 1.036 91 K CA 0.540 56.803 56.287 -0.039 0.000 0.984 91 K CB -0.006 32.462 32.500 -0.054 0.000 0.788 91 K HN 0.555 nan 8.250 nan 0.000 0.488 92 G N 1.989 110.580 108.800 -0.349 0.000 2.652 92 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.318 92 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.318 92 G C 0.580 175.320 174.900 -0.267 0.000 1.295 92 G CA 0.627 45.370 45.100 -0.595 0.000 0.999 92 G HN 0.223 nan 8.290 nan 0.000 0.548 93 F N 1.982 122.077 119.950 0.242 0.000 2.494 93 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 93 F C 2.720 178.618 175.800 0.163 0.000 1.106 93 F CA 1.631 59.807 58.000 0.294 0.000 1.452 93 F CB -0.168 39.070 39.000 0.397 0.000 1.085 93 F HN 0.321 nan 8.300 nan 0.000 0.569 94 E N -0.229 120.111 120.200 0.234 0.000 2.358 94 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 94 E C 0.502 177.153 176.600 0.085 0.000 1.010 94 E CA 0.383 56.867 56.400 0.139 0.000 0.856 94 E CB -0.288 29.466 29.700 0.090 0.000 0.795 94 E HN 0.332 nan 8.360 nan 0.000 0.504 95 D N 0.511 120.939 120.400 0.045 0.000 2.256 95 D HA 0.018 4.658 4.640 -0.001 0.000 0.250 95 D C 1.147 177.488 176.300 0.068 0.000 1.093 95 D CA 0.039 54.041 54.000 0.004 0.000 0.882 95 D CB 1.295 42.026 40.800 -0.115 0.000 1.185 95 D HN -0.093 nan 8.370 nan 0.000 0.437 96 S N 3.656 119.398 115.700 0.070 0.000 2.442 96 S HA -0.147 4.322 4.470 -0.001 0.000 0.236 96 S C 1.395 176.069 174.600 0.124 0.000 1.007 96 S CA 0.737 59.000 58.200 0.105 0.000 0.965 96 S CB -0.004 63.257 63.200 0.101 0.000 0.773 96 S HN 0.530 nan 8.310 nan 0.000 0.504 97 R N 0.436 120.990 120.500 0.091 0.000 2.334 97 R HA 0.260 4.599 4.340 -0.001 0.000 0.216 97 R C 1.760 178.121 176.300 0.101 0.000 0.905 97 R CA 0.444 56.603 56.100 0.099 0.000 1.064 97 R CB 0.028 30.371 30.300 0.072 0.000 1.046 97 R HN 0.498 nan 8.270 nan 0.000 0.508 98 G N 0.339 109.200 108.800 0.102 0.000 3.233 98 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.234 98 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.234 98 G C 0.900 176.141 174.900 0.569 0.000 1.137 98 G CA 0.084 45.294 45.100 0.184 0.000 0.763 98 G HN 0.285 nan 8.290 nan 0.000 0.549 99 T N -1.653 113.169 114.554 0.447 0.000 3.134 99 T HA 0.253 4.603 4.350 -0.001 0.000 0.260 99 T C 1.798 176.692 174.700 0.323 0.000 1.027 99 T CA -0.322 62.105 62.100 0.545 0.000 0.913 99 T CB 0.109 69.257 68.868 0.467 0.000 1.046 99 T HN -0.053 nan 8.240 nan 0.000 0.553 100 L N 0.381 121.723 121.223 0.198 0.000 2.201 100 L HA 0.155 4.494 4.340 -0.001 0.000 0.212 100 L C 2.014 178.799 176.870 -0.141 0.000 1.105 100 L CA 1.220 56.098 54.840 0.065 0.000 0.775 100 L CB -1.589 40.459 42.059 -0.018 0.000 0.913 100 L HN 0.385 nan 8.230 nan 0.000 0.440 101 F N 0.666 120.332 119.950 -0.473 0.000 2.202 101 F HA -0.243 4.284 4.527 -0.001 0.000 0.301 101 F C 2.105 177.541 175.800 -0.607 0.000 1.082 101 F CA 1.266 58.765 58.000 -0.836 0.000 1.313 101 F CB -0.418 37.993 39.000 -0.982 0.000 1.024 101 F HN -0.027 nan 8.300 nan 0.000 0.495 102 F N 0.621 120.353 119.950 -0.364 0.000 2.407 102 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 102 F C 2.320 177.918 175.800 -0.336 0.000 1.097 102 F CA 1.021 58.771 58.000 -0.416 0.000 1.422 102 F CB -0.915 37.971 39.000 -0.190 0.000 1.067 102 F HN 0.050 nan 8.300 nan 0.000 0.539 103 D N 0.257 120.584 120.400 -0.121 0.000 2.183 103 D HA -0.079 4.561 4.640 -0.001 0.000 0.203 103 D C 2.452 178.651 176.300 -0.168 0.000 0.969 103 D CA 1.033 54.982 54.000 -0.085 0.000 0.842 103 D CB -0.026 40.773 40.800 -0.002 0.000 0.957 103 D HN 0.286 nan 8.370 nan 0.000 0.484 104 I N 1.606 122.006 120.570 -0.283 0.000 2.179 104 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 104 I C 2.674 178.569 176.117 -0.370 0.000 1.088 104 I CA 0.823 61.941 61.300 -0.304 0.000 1.357 104 I CB -0.200 37.559 38.000 -0.402 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 0.859 123.331 122.820 -0.581 0.000 1.908 105 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 105 A C 2.418 179.875 177.584 -0.210 0.000 1.181 105 A CA 1.980 53.761 52.037 -0.426 0.000 0.627 105 A CB -0.707 18.011 19.000 -0.468 0.000 0.818 105 A HN 0.398 nan 8.150 nan 0.000 0.445 106 R N -0.201 120.196 120.500 -0.173 0.000 2.081 106 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 106 R C 1.840 178.088 176.300 -0.088 0.000 1.131 106 R CA 1.927 57.967 56.100 -0.101 0.000 0.960 106 R CB -0.402 29.849 30.300 -0.082 0.000 0.856 106 R HN 0.543 nan 8.270 nan 0.000 0.436 107 I N 0.175 120.683 120.570 -0.103 0.000 2.353 107 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 107 I C 2.159 178.254 176.117 -0.036 0.000 1.119 107 I CA 0.621 61.877 61.300 -0.072 0.000 1.417 107 I CB -0.033 37.915 38.000 -0.087 0.000 1.078 107 I HN 0.038 nan 8.210 nan 0.000 0.421 108 V N 0.863 120.734 119.914 -0.072 0.000 2.307 108 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 108 V C 2.625 178.724 176.094 0.008 0.000 1.045 108 V CA 1.851 64.118 62.300 -0.055 0.000 1.024 108 V CB -0.748 30.962 31.823 -0.190 0.000 0.651 108 V HN 0.398 nan 8.190 nan 0.000 0.449 109 R N -0.092 120.400 120.500 -0.013 0.000 2.139 109 R HA -0.259 4.081 4.340 -0.001 0.000 0.243 109 R C 2.259 178.567 176.300 0.013 0.000 1.145 109 R CA 2.169 58.279 56.100 0.016 0.000 0.976 109 R CB -0.071 30.222 30.300 -0.012 0.000 0.866 109 R HN 0.589 nan 8.270 nan 0.000 0.449 110 E N -0.008 120.188 120.200 -0.006 0.000 2.075 110 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 110 E C 1.245 177.840 176.600 -0.008 0.000 0.969 110 E CA 1.157 57.550 56.400 -0.012 0.000 0.815 110 E CB 0.292 29.976 29.700 -0.027 0.000 0.776 110 E HN 0.046 nan 8.360 nan 0.000 0.457 111 K N 0.631 121.030 120.400 -0.001 0.000 2.356 111 K HA 0.099 4.419 4.320 -0.001 0.000 0.195 111 K C -0.020 176.541 176.600 -0.065 0.000 1.037 111 K CA 0.129 56.400 56.287 -0.028 0.000 1.014 111 K CB 0.282 32.807 32.500 0.042 0.000 0.815 111 K HN -0.056 nan 8.250 nan 0.000 0.507 112 K N 1.697 122.105 120.400 0.014 0.000 3.730 112 K HA -0.141 4.178 4.320 -0.001 0.000 0.276 112 K C -2.426 174.198 176.600 0.040 0.000 0.904 112 K CA 0.363 56.709 56.287 0.098 0.000 0.741 112 K CB -1.602 30.933 32.500 0.058 0.000 1.542 112 K HN 0.305 nan 8.250 nan 0.000 0.446 113 P HA 0.060 nan 4.420 nan 0.000 0.274 113 P C 0.755 178.130 177.300 0.124 0.000 1.256 113 P CA -0.295 62.754 63.100 -0.086 0.000 0.795 113 P CB 0.739 32.346 31.700 -0.154 0.000 1.038 114 K N -0.555 119.896 120.400 0.085 0.000 2.097 114 K HA 0.060 4.379 4.320 -0.001 0.000 0.205 114 K C 0.407 177.125 176.600 0.197 0.000 1.050 114 K CA 1.086 57.451 56.287 0.131 0.000 0.938 114 K CB -0.079 32.487 32.500 0.110 0.000 0.718 114 K HN 0.265 nan 8.250 nan 0.000 0.442 115 V N 1.165 121.151 119.914 0.121 0.000 2.789 115 V HA 0.282 4.402 4.120 -0.001 0.000 0.311 115 V C -0.744 175.343 176.094 -0.011 0.000 1.073 115 V CA -1.013 61.265 62.300 -0.037 0.000 0.921 115 V CB 2.282 33.989 31.823 -0.193 0.000 1.009 115 V HN -0.235 nan 8.190 nan 0.000 0.426 116 V N 4.522 124.376 119.914 -0.101 0.000 2.407 116 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 116 V C -1.062 175.047 176.094 0.024 0.000 1.018 116 V CA -0.416 61.852 62.300 -0.052 0.000 0.842 116 V CB 1.647 33.364 31.823 -0.175 0.000 0.996 116 V HN 0.700 nan 8.190 nan 0.000 0.426 117 F N 6.930 126.826 119.950 -0.090 0.000 2.382 117 F HA 0.731 5.257 4.527 -0.001 0.000 0.361 117 F C -0.430 175.383 175.800 0.022 0.000 1.109 117 F CA -1.569 56.417 58.000 -0.023 0.000 1.031 117 F CB 1.270 40.288 39.000 0.029 0.000 1.234 117 F HN 0.395 nan 8.300 nan 0.000 0.445 118 M N 4.144 123.965 119.600 0.369 0.000 2.724 118 M HA 0.470 4.950 4.480 -0.001 0.000 0.310 118 M C -0.694 175.733 176.300 0.212 0.000 1.217 118 M CA -0.753 54.668 55.300 0.202 0.000 0.894 118 M CB 2.571 35.350 32.600 0.298 0.000 1.719 118 M HN 0.452 nan 8.290 nan 0.000 0.479 119 E N 1.868 122.087 120.200 0.032 0.000 2.343 119 E HA 0.482 4.832 4.350 -0.001 0.000 0.278 119 E C -2.175 174.087 176.600 -0.563 0.000 0.910 119 E CA -0.375 55.914 56.400 -0.186 0.000 0.757 119 E CB 2.429 32.144 29.700 0.024 0.000 1.218 119 E HN 0.795 nan 8.360 nan 0.000 0.435 120 N N 1.236 119.539 118.700 -0.663 0.000 3.020 120 N HA 0.235 4.974 4.740 -0.001 0.000 0.248 120 N C -0.749 174.495 175.510 -0.443 0.000 1.480 120 N CA -0.106 52.486 53.050 -0.765 0.000 0.874 120 N CB 1.811 39.463 38.487 -1.392 0.000 1.433 120 N HN 0.335 nan 8.380 nan 0.000 0.530 121 V N 0.380 120.135 119.914 -0.265 0.000 3.096 121 V HA 0.187 4.306 4.120 -0.001 0.000 0.306 121 V C 1.880 177.945 176.094 -0.049 0.000 1.088 121 V CA -0.024 62.207 62.300 -0.116 0.000 1.129 121 V CB 0.683 32.490 31.823 -0.027 0.000 1.014 121 V HN 0.873 nan 8.190 nan 0.000 0.486 122 K N 2.154 122.535 120.400 -0.032 0.000 2.059 122 K HA -0.298 4.021 4.320 -0.001 0.000 0.212 122 K C 1.829 178.460 176.600 0.052 0.000 1.050 122 K CA 2.618 58.907 56.287 0.003 0.000 0.927 122 K CB -0.317 32.187 32.500 0.008 0.000 0.714 122 K HN 0.913 nan 8.250 nan 0.000 0.447 123 N N -0.128 118.612 118.700 0.067 0.000 2.443 123 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 123 N C 1.405 176.984 175.510 0.115 0.000 1.037 123 N CA 0.741 53.844 53.050 0.089 0.000 0.896 123 N CB -0.248 38.296 38.487 0.095 0.000 0.959 123 N HN 0.266 nan 8.380 nan 0.000 0.442 124 F N 0.653 120.573 119.950 -0.051 0.000 2.216 124 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 124 F C 2.087 177.838 175.800 -0.080 0.000 1.085 124 F CA 1.243 59.156 58.000 -0.145 0.000 1.326 124 F CB -0.367 38.444 39.000 -0.315 0.000 1.027 124 F HN 0.104 nan 8.300 nan 0.000 0.497 125 A N -0.828 122.079 122.820 0.144 0.000 2.015 125 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 125 A C 2.094 179.693 177.584 0.024 0.000 1.163 125 A CA 1.795 53.891 52.037 0.099 0.000 0.646 125 A CB -0.895 18.160 19.000 0.092 0.000 0.806 125 A HN 0.457 nan 8.150 nan 0.000 0.448 126 S N -2.124 113.586 115.700 0.016 0.000 2.603 126 S HA 0.128 4.598 4.470 -0.001 0.000 0.232 126 S C 0.542 175.133 174.600 -0.015 0.000 1.016 126 S CA -0.324 57.877 58.200 0.001 0.000 0.976 126 S CB -0.627 62.581 63.200 0.012 0.000 0.921 126 S HN 0.635 nan 8.310 nan 0.000 0.516 127 H N 2.913 121.912 119.070 -0.119 0.000 3.064 127 H HA 0.039 4.595 4.556 -0.001 0.000 0.329 127 H C 0.039 175.293 175.328 -0.123 0.000 1.020 127 H CA 2.144 58.121 56.048 -0.119 0.000 1.402 127 H CB 0.093 29.764 29.762 -0.152 0.000 1.379 127 H HN 0.353 nan 8.280 nan 0.000 0.594 128 D N 3.894 123.890 120.400 -0.673 0.000 2.697 128 D HA -0.243 4.396 4.640 -0.001 0.000 0.238 128 D C -0.434 175.749 176.300 -0.194 0.000 1.152 128 D CA 1.191 54.921 54.000 -0.450 0.000 0.666 128 D CB -1.527 39.008 40.800 -0.441 0.000 1.037 128 D HN 0.848 nan 8.370 nan 0.000 0.423 129 N N -0.703 117.911 118.700 -0.143 0.000 2.716 129 N HA -0.208 4.532 4.740 -0.001 0.000 0.250 129 N C 1.252 176.730 175.510 -0.054 0.000 1.033 129 N CA 1.973 54.978 53.050 -0.075 0.000 0.727 129 N CB -1.468 36.985 38.487 -0.056 0.000 0.950 129 N HN 1.149 nan 8.380 nan 0.000 0.541 130 G N -0.558 108.205 108.800 -0.061 0.000 2.184 130 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.264 130 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.264 130 G C 1.060 175.936 174.900 -0.040 0.000 0.975 130 G CA 0.604 45.681 45.100 -0.040 0.000 0.642 130 G HN 0.520 nan 8.290 nan 0.000 0.536 131 N N 0.293 118.969 118.700 -0.041 0.000 2.223 131 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 131 N C 2.202 177.726 175.510 0.024 0.000 1.016 131 N CA 1.838 54.889 53.050 0.001 0.000 0.863 131 N CB -0.385 38.113 38.487 0.018 0.000 0.983 131 N HN 0.519 nan 8.380 nan 0.000 0.429 132 T N 1.866 116.390 114.554 -0.051 0.000 2.708 132 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 132 T C 1.994 176.551 174.700 -0.240 0.000 1.037 132 T CA 0.579 62.582 62.100 -0.161 0.000 1.146 132 T CB -0.285 68.292 68.868 -0.485 0.000 0.865 132 T HN 0.075 nan 8.240 nan 0.000 0.435 133 L N 1.464 122.548 121.223 -0.233 0.000 2.056 133 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 133 L C 2.400 179.234 176.870 -0.061 0.000 1.078 133 L CA 1.859 56.669 54.840 -0.050 0.000 0.749 133 L CB -0.737 41.361 42.059 0.065 0.000 0.901 133 L HN 0.115 nan 8.230 nan 0.000 0.433 134 E N -0.776 119.396 120.200 -0.046 0.000 2.118 134 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 134 E C 2.091 178.641 176.600 -0.083 0.000 0.992 134 E CA 1.745 58.111 56.400 -0.057 0.000 0.804 134 E CB -0.381 29.312 29.700 -0.012 0.000 0.741 134 E HN 0.351 nan 8.360 nan 0.000 0.458 135 V N -0.454 119.450 119.914 -0.016 0.000 2.343 135 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 135 V C 2.335 178.381 176.094 -0.081 0.000 1.051 135 V CA 1.589 63.906 62.300 0.029 0.000 1.036 135 V CB -0.338 31.599 31.823 0.189 0.000 0.654 135 V HN 0.204 nan 8.190 nan 0.000 0.451 136 V N -0.040 119.713 119.914 -0.268 0.000 2.295 136 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 136 V C 2.402 178.155 176.094 -0.568 0.000 1.049 136 V CA 2.429 64.369 62.300 -0.600 0.000 1.024 136 V CB -0.693 30.741 31.823 -0.650 0.000 0.648 136 V HN 0.577 nan 8.190 nan 0.000 0.447 137 K N 0.338 120.231 120.400 -0.846 0.000 2.009 137 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 137 K C 2.052 178.390 176.600 -0.437 0.000 1.049 137 K CA 2.142 57.727 56.287 -1.170 0.000 0.929 137 K CB -0.255 31.775 32.500 -0.784 0.000 0.714 137 K HN 0.425 nan 8.250 nan 0.000 0.440 138 N N 0.171 118.739 118.700 -0.220 0.000 2.166 138 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 138 N C 1.722 177.226 175.510 -0.009 0.000 1.019 138 N CA 1.719 54.725 53.050 -0.072 0.000 0.856 138 N CB -0.711 37.758 38.487 -0.030 0.000 0.993 138 N HN 0.277 nan 8.380 nan 0.000 0.426 139 T N 1.724 116.294 114.554 0.027 0.000 2.708 139 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 139 T C 1.913 176.681 174.700 0.112 0.000 1.037 139 T CA 1.004 63.180 62.100 0.127 0.000 1.146 139 T CB -0.064 69.002 68.868 0.331 0.000 0.865 139 T HN 0.111 nan 8.240 nan 0.000 0.435 140 M N 1.571 121.226 119.600 0.092 0.000 2.117 140 M HA -0.027 4.453 4.480 -0.001 0.000 0.262 140 M C 1.966 178.385 176.300 0.198 0.000 1.065 140 M CA 1.253 56.632 55.300 0.131 0.000 1.114 140 M CB -1.606 31.088 32.600 0.158 0.000 1.361 140 M HN 0.351 nan 8.290 nan 0.000 0.408 141 N N 0.074 118.842 118.700 0.114 0.000 2.084 141 N HA -0.180 4.560 4.740 -0.001 0.000 0.190 141 N C 1.625 177.201 175.510 0.110 0.000 1.030 141 N CA 1.202 54.322 53.050 0.117 0.000 0.849 141 N CB -0.092 38.431 38.487 0.059 0.000 1.012 141 N HN 0.467 nan 8.380 nan 0.000 0.423 142 E N 0.804 121.056 120.200 0.087 0.000 2.118 142 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 142 E C 1.512 178.171 176.600 0.100 0.000 0.992 142 E CA 0.784 57.229 56.400 0.074 0.000 0.804 142 E CB -0.064 29.671 29.700 0.059 0.000 0.741 142 E HN 0.377 nan 8.360 nan 0.000 0.458 143 L N 0.469 121.787 121.223 0.158 0.000 2.622 143 L HA -0.045 4.294 4.340 -0.001 0.000 0.233 143 L C 0.161 177.192 176.870 0.267 0.000 1.156 143 L CA 0.166 55.145 54.840 0.230 0.000 0.866 143 L CB -0.120 42.105 42.059 0.276 0.000 0.980 143 L HN 0.145 nan 8.230 nan 0.000 0.448 144 D N -1.463 119.036 120.400 0.165 0.000 2.846 144 D HA -0.228 4.412 4.640 -0.001 0.000 0.231 144 D C -0.815 175.419 176.300 -0.109 0.000 1.102 144 D CA 0.610 54.621 54.000 0.018 0.000 0.744 144 D CB -1.162 39.599 40.800 -0.065 0.000 1.092 144 D HN 0.214 nan 8.370 nan 0.000 0.437 145 Y N -0.148 120.199 120.300 0.078 0.000 2.524 145 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 145 Y C 0.975 176.954 175.900 0.132 0.000 1.012 145 Y CA -0.417 57.748 58.100 0.109 0.000 1.068 145 Y CB 1.720 40.248 38.460 0.112 0.000 1.249 145 Y HN 0.040 nan 8.280 nan 0.000 0.468 146 S N 1.336 117.216 115.700 0.299 0.000 2.632 146 S HA 0.578 5.048 4.470 -0.001 0.000 0.267 146 S C -1.084 173.665 174.600 0.247 0.000 1.276 146 S CA -0.443 57.885 58.200 0.214 0.000 0.998 146 S CB 0.940 64.272 63.200 0.219 0.000 0.953 146 S HN 0.486 nan 8.310 nan 0.000 0.547 147 F N 1.552 121.435 119.950 -0.112 0.000 2.579 147 F HA 0.403 4.929 4.527 -0.001 0.000 0.325 147 F C -0.784 174.894 175.800 -0.203 0.000 1.162 147 F CA -0.562 57.393 58.000 -0.075 0.000 0.946 147 F CB 1.325 40.335 39.000 0.017 0.000 1.211 147 F HN 0.699 nan 8.300 nan 0.000 0.447 148 H N 5.106 124.002 119.070 -0.290 0.000 2.587 148 H HA 0.755 5.311 4.556 -0.001 0.000 0.325 148 H C -0.910 174.349 175.328 -0.115 0.000 1.012 148 H CA -0.684 55.347 56.048 -0.028 0.000 1.213 148 H CB 1.605 31.455 29.762 0.146 0.000 1.431 148 H HN 0.710 nan 8.280 nan 0.000 0.492 149 A N 3.630 126.475 122.820 0.041 0.000 2.374 149 A HA 0.612 4.932 4.320 -0.001 0.000 0.305 149 A C -0.568 176.971 177.584 -0.074 0.000 1.053 149 A CA -0.735 51.298 52.037 -0.007 0.000 0.726 149 A CB 1.906 20.831 19.000 -0.125 0.000 1.229 149 A HN 0.661 nan 8.150 nan 0.000 0.431 150 K N 1.964 122.178 120.400 -0.309 0.000 2.557 150 K HA 0.529 4.849 4.320 -0.001 0.000 0.261 150 K C -1.783 174.677 176.600 -0.233 0.000 0.932 150 K CA -0.544 55.442 56.287 -0.501 0.000 0.829 150 K CB 2.195 33.912 32.500 -1.304 0.000 1.358 150 K HN 0.465 nan 8.250 nan 0.000 0.430 151 V N 5.271 125.119 119.914 -0.110 0.000 2.432 151 V HA 0.326 4.446 4.120 -0.001 0.000 0.271 151 V C -0.135 175.993 176.094 0.057 0.000 1.046 151 V CA -0.400 61.899 62.300 -0.001 0.000 0.945 151 V CB 0.738 32.561 31.823 -0.000 0.000 0.992 151 V HN 0.550 nan 8.190 nan 0.000 0.471 152 L N 4.790 126.145 121.223 0.219 0.000 2.346 152 L HA 0.531 4.871 4.340 -0.001 0.000 0.276 152 L C -0.057 176.971 176.870 0.263 0.000 1.006 152 L CA -0.418 54.570 54.840 0.247 0.000 0.817 152 L CB 1.862 44.023 42.059 0.171 0.000 1.272 152 L HN 0.611 nan 8.230 nan 0.000 0.421 153 N N 0.960 119.792 118.700 0.219 0.000 2.426 153 N HA 0.332 5.071 4.740 -0.001 0.000 0.275 153 N C 0.845 176.468 175.510 0.189 0.000 1.019 153 N CA -0.096 53.041 53.050 0.145 0.000 0.941 153 N CB 1.928 40.449 38.487 0.056 0.000 1.123 153 N HN 0.796 nan 8.380 nan 0.000 0.486 154 A N 3.338 126.254 122.820 0.160 0.000 2.024 154 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 154 A C 1.857 179.467 177.584 0.043 0.000 1.164 154 A CA 1.221 53.351 52.037 0.155 0.000 0.643 154 A CB -0.700 18.359 19.000 0.099 0.000 0.806 154 A HN 0.787 nan 8.150 nan 0.000 0.451 155 L N -2.595 118.608 121.223 -0.034 0.000 2.450 155 L HA -0.003 4.337 4.340 -0.001 0.000 0.224 155 L C 0.825 177.524 176.870 -0.285 0.000 1.149 155 L CA 1.932 56.694 54.840 -0.129 0.000 0.816 155 L CB -0.619 41.388 42.059 -0.088 0.000 0.932 155 L HN 0.101 nan 8.230 nan 0.000 0.449 156 D N -1.063 119.094 120.400 -0.406 0.000 2.350 156 D HA 0.015 4.655 4.640 -0.001 0.000 0.213 156 D C 0.232 175.568 176.300 -1.607 0.000 1.031 156 D CA 0.725 54.202 54.000 -0.871 0.000 0.861 156 D CB 0.165 40.409 40.800 -0.926 0.000 0.926 156 D HN 0.547 nan 8.370 nan 0.000 0.520 157 Y N -0.507 119.391 120.300 -0.669 0.000 2.699 157 Y HA 0.369 4.919 4.550 -0.001 0.000 0.282 157 Y C 1.501 177.246 175.900 -0.259 0.000 1.058 157 Y CA -0.507 57.102 58.100 -0.818 0.000 1.194 157 Y CB 1.024 39.379 38.460 -0.175 0.000 1.193 157 Y HN -0.063 nan 8.280 nan 0.000 0.562 158 G N 0.525 109.169 108.800 -0.260 0.000 2.162 158 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 158 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 158 G C -0.206 174.718 174.900 0.040 0.000 0.976 158 G CA -0.003 45.195 45.100 0.162 0.000 0.655 158 G HN 0.236 nan 8.290 nan 0.000 0.533 159 I N 1.646 122.207 120.570 -0.016 0.000 2.406 159 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 159 I C -2.111 173.954 176.117 -0.086 0.000 0.999 159 I CA -2.941 58.340 61.300 -0.031 0.000 1.124 159 I CB 1.733 39.744 38.000 0.018 0.000 1.289 159 I HN -0.153 nan 8.210 nan 0.000 0.441 160 P HA 0.126 nan 4.420 nan 0.000 0.241 160 P C -0.419 176.851 177.300 -0.050 0.000 1.760 160 P CA 0.038 63.064 63.100 -0.123 0.000 1.081 160 P CB 0.410 32.023 31.700 -0.146 0.000 1.975 161 Q N 1.286 121.066 119.800 -0.033 0.000 2.315 161 Q HA 0.168 4.508 4.340 -0.001 0.000 0.273 161 Q C 0.505 176.504 176.000 -0.001 0.000 1.053 161 Q CA -0.516 55.283 55.803 -0.007 0.000 0.817 161 Q CB 2.857 31.601 28.738 0.010 0.000 1.326 161 Q HN 0.215 nan 8.270 nan 0.000 0.423 162 K N 2.107 122.503 120.400 -0.005 0.000 2.525 162 K HA 0.008 4.327 4.320 -0.001 0.000 0.192 162 K C 0.487 177.095 176.600 0.014 0.000 1.029 162 K CA 0.053 56.338 56.287 -0.004 0.000 1.029 162 K CB 0.247 32.731 32.500 -0.026 0.000 0.814 162 K HN 0.497 nan 8.250 nan 0.000 0.503 163 N N 2.746 121.461 118.700 0.025 0.000 2.276 163 N HA -0.137 4.603 4.740 -0.001 0.000 0.279 163 N C -1.337 174.208 175.510 0.058 0.000 1.379 163 N CA 0.938 54.013 53.050 0.041 0.000 0.886 163 N CB 0.245 38.766 38.487 0.057 0.000 1.199 163 N HN 0.262 nan 8.380 nan 0.000 0.493 164 E N 3.462 123.684 120.200 0.038 0.000 2.145 164 E HA 0.406 4.755 4.350 -0.001 0.000 0.270 164 E C -0.453 176.142 176.600 -0.008 0.000 0.906 164 E CA -0.743 55.681 56.400 0.040 0.000 0.761 164 E CB 1.332 31.049 29.700 0.028 0.000 1.116 164 E HN 0.420 nan 8.360 nan 0.000 0.408 165 R N 1.852 122.332 120.500 -0.033 0.000 2.808 165 R HA 0.468 4.808 4.340 -0.001 0.000 0.272 165 R C -0.951 175.137 176.300 -0.353 0.000 0.995 165 R CA -1.226 54.720 56.100 -0.257 0.000 0.917 165 R CB 1.681 31.697 30.300 -0.472 0.000 1.217 165 R HN 0.483 nan 8.270 nan 0.000 0.471 166 I N 1.511 121.848 120.570 -0.389 0.000 2.331 166 I HA 0.302 4.472 4.170 -0.001 0.000 0.292 166 I C -1.195 174.681 176.117 -0.401 0.000 0.998 166 I CA -0.504 60.645 61.300 -0.250 0.000 1.267 166 I CB 0.358 38.302 38.000 -0.093 0.000 1.386 166 I HN 0.353 nan 8.210 nan 0.000 0.476 167 Y N 7.365 127.713 120.300 0.079 0.000 2.352 167 Y HA 0.629 5.178 4.550 -0.001 0.000 0.339 167 Y C -0.268 175.791 175.900 0.265 0.000 0.992 167 Y CA -0.671 57.580 58.100 0.253 0.000 1.100 167 Y CB 1.625 40.344 38.460 0.432 0.000 1.192 167 Y HN 0.389 nan 8.280 nan 0.000 0.458 168 M N 5.463 125.271 119.600 0.346 0.000 2.134 168 M HA 0.462 4.941 4.480 -0.001 0.000 0.310 168 M C -1.541 174.807 176.300 0.079 0.000 0.966 168 M CA -0.479 54.875 55.300 0.091 0.000 0.922 168 M CB 1.400 34.033 32.600 0.055 0.000 1.537 168 M HN 0.343 nan 8.290 nan 0.000 0.424 169 I N 2.926 123.411 120.570 -0.142 0.000 2.362 169 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 169 I C -0.607 175.283 176.117 -0.378 0.000 0.994 169 I CA -0.805 60.227 61.300 -0.447 0.000 1.158 169 I CB 1.069 38.422 38.000 -1.079 0.000 1.315 169 I HN 0.703 nan 8.210 nan 0.000 0.451 170 C N 6.606 125.701 119.300 -0.341 0.000 2.369 170 C HA 0.637 5.097 4.460 -0.001 0.000 0.322 170 C C -0.198 174.706 174.990 -0.144 0.000 1.258 170 C CA -0.735 58.239 59.018 -0.074 0.000 1.487 170 C CB 0.414 28.212 27.740 0.097 0.000 2.165 170 C HN 0.492 nan 8.230 nan 0.000 0.483 171 F N 1.573 121.673 119.950 0.250 0.000 2.458 171 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 171 F C 0.847 176.704 175.800 0.094 0.000 1.114 171 F CA -0.618 57.489 58.000 0.178 0.000 0.987 171 F CB 0.890 39.939 39.000 0.082 0.000 1.130 171 F HN 0.489 nan 8.300 nan 0.000 0.458 172 R N 2.566 123.096 120.500 0.050 0.000 2.484 172 R HA 0.006 4.346 4.340 -0.001 0.000 0.293 172 R C 1.151 177.355 176.300 -0.160 0.000 1.023 172 R CA -0.034 55.771 56.100 -0.492 0.000 1.037 172 R CB 0.330 30.378 30.300 -0.420 0.000 0.951 172 R HN 0.668 nan 8.270 nan 0.000 0.418 173 N N 3.050 121.641 118.700 -0.182 0.000 2.137 173 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 173 N C 0.838 176.322 175.510 -0.044 0.000 1.017 173 N CA 1.790 54.806 53.050 -0.057 0.000 0.859 173 N CB -0.161 38.298 38.487 -0.047 0.000 1.002 173 N HN 0.698 nan 8.380 nan 0.000 0.428 174 D N 0.650 121.006 120.400 -0.073 0.000 2.309 174 D HA -0.147 4.492 4.640 -0.001 0.000 0.212 174 D C 1.720 177.999 176.300 -0.035 0.000 0.968 174 D CA 0.446 54.416 54.000 -0.049 0.000 0.882 174 D CB -0.414 40.352 40.800 -0.057 0.000 0.918 174 D HN 0.323 nan 8.370 nan 0.000 0.503 175 L N -0.287 120.921 121.223 -0.025 0.000 2.478 175 L HA -0.051 4.289 4.340 -0.001 0.000 0.223 175 L C 0.503 177.354 176.870 -0.032 0.000 1.140 175 L CA 0.030 54.861 54.840 -0.016 0.000 0.842 175 L CB -0.847 41.227 42.059 0.026 0.000 0.953 175 L HN -0.028 nan 8.230 nan 0.000 0.452 176 N N 1.141 119.829 118.700 -0.020 0.000 2.705 176 N HA -0.212 4.527 4.740 -0.001 0.000 0.255 176 N C -0.486 174.998 175.510 -0.045 0.000 1.008 176 N CA 0.265 53.304 53.050 -0.017 0.000 0.742 176 N CB -0.725 37.753 38.487 -0.016 0.000 0.906 176 N HN 0.064 nan 8.380 nan 0.000 0.541 177 I N 1.221 121.732 120.570 -0.098 0.000 2.379 177 I HA 0.044 4.214 4.170 -0.001 0.000 0.290 177 I C 1.287 177.329 176.117 -0.126 0.000 1.063 177 I CA 0.497 61.651 61.300 -0.243 0.000 1.351 177 I CB 1.146 38.692 38.000 -0.757 0.000 1.410 177 I HN 0.423 nan 8.210 nan 0.000 0.505 178 Q N 3.756 123.511 119.800 -0.075 0.000 2.164 178 Q HA 0.083 4.423 4.340 -0.001 0.000 0.226 178 Q C 0.396 176.374 176.000 -0.037 0.000 0.813 178 Q CA 0.003 55.803 55.803 -0.005 0.000 0.978 178 Q CB 0.485 29.238 28.738 0.025 0.000 1.149 178 Q HN 0.719 nan 8.270 nan 0.000 0.489 179 N N -0.373 118.263 118.700 -0.106 0.000 2.282 179 N HA 0.032 4.772 4.740 -0.001 0.000 0.240 179 N C -0.584 174.812 175.510 -0.192 0.000 1.182 179 N CA -0.421 52.541 53.050 -0.148 0.000 0.874 179 N CB -0.114 38.248 38.487 -0.207 0.000 1.126 179 N HN -0.006 nan 8.380 nan 0.000 0.516 180 F N 3.108 122.850 119.950 -0.347 0.000 2.484 180 F HA 0.257 4.784 4.527 -0.001 0.000 0.360 180 F C 0.214 175.811 175.800 -0.338 0.000 1.101 180 F CA -0.392 57.379 58.000 -0.382 0.000 1.251 180 F CB 0.738 39.458 39.000 -0.467 0.000 1.132 180 F HN 0.256 nan 8.300 nan 0.000 0.570 181 Q N 5.106 124.079 119.800 -1.378 0.000 2.359 181 Q HA 0.423 4.763 4.340 -0.001 0.000 0.274 181 Q C -1.744 173.553 176.000 -1.172 0.000 1.074 181 Q CA -0.896 54.335 55.803 -0.952 0.000 0.810 181 Q CB 1.677 30.164 28.738 -0.418 0.000 1.342 181 Q HN 0.534 nan 8.270 nan 0.000 0.427 182 F N 1.981 121.589 119.950 -0.570 0.000 2.459 182 F HA 0.316 4.843 4.527 -0.000 0.000 0.346 182 F C -1.779 173.895 175.800 -0.209 0.000 1.128 182 F CA -1.640 56.174 58.000 -0.310 0.000 1.268 182 F CB 0.356 39.309 39.000 -0.080 0.000 1.161 182 F HN 0.450 nan 8.300 nan 0.000 0.583 183 P HA -0.017 nan 4.420 nan 0.000 0.266 183 P C -0.938 176.499 177.300 0.229 0.000 1.195 183 P CA -0.064 63.069 63.100 0.055 0.000 0.768 183 P CB 0.415 32.087 31.700 -0.047 0.000 0.838 184 K N 4.198 124.683 120.400 0.142 0.000 2.249 184 K HA 0.354 4.673 4.320 -0.001 0.000 0.280 184 K C -2.274 174.347 176.600 0.034 0.000 1.033 184 K CA -2.002 54.340 56.287 0.092 0.000 0.946 184 K CB -0.334 32.179 32.500 0.021 0.000 1.005 184 K HN 0.287 nan 8.250 nan 0.000 0.469 185 P HA 0.094 nan 4.420 nan 0.000 0.269 185 P C -0.735 176.385 177.300 -0.300 0.000 1.215 185 P CA -0.025 62.733 63.100 -0.570 0.000 0.780 185 P CB 0.283 31.716 31.700 -0.444 0.000 0.898 186 F N -2.021 117.688 119.950 -0.403 0.000 2.643 186 F HA 0.522 5.049 4.527 -0.001 0.000 0.314 186 F C -0.144 175.529 175.800 -0.211 0.000 1.096 186 F CA -1.781 56.069 58.000 -0.250 0.000 0.953 186 F CB 0.889 39.756 39.000 -0.222 0.000 1.345 186 F HN 0.192 nan 8.300 nan 0.000 0.468 187 E N 1.591 121.883 120.200 0.154 0.000 2.465 187 E HA 0.135 4.485 4.350 -0.001 0.000 0.260 187 E C -1.113 175.540 176.600 0.088 0.000 0.980 187 E CA -0.446 55.996 56.400 0.069 0.000 0.927 187 E CB 0.820 30.563 29.700 0.072 0.000 0.934 187 E HN 0.695 nan 8.360 nan 0.000 0.459 188 L N 5.236 126.435 121.223 -0.040 0.000 2.319 188 L HA 0.134 4.474 4.340 -0.001 0.000 0.280 188 L C 0.177 176.976 176.870 -0.119 0.000 1.099 188 L CA 0.185 54.943 54.840 -0.138 0.000 0.828 188 L CB 0.660 42.553 42.059 -0.276 0.000 1.150 188 L HN 0.594 nan 8.230 nan 0.000 0.442 189 N N 0.703 119.328 118.700 -0.125 0.000 2.177 189 N HA 0.140 4.879 4.740 -0.001 0.000 0.218 189 N C -0.510 174.937 175.510 -0.106 0.000 1.182 189 N CA -0.330 52.714 53.050 -0.011 0.000 0.882 189 N CB 0.517 39.035 38.487 0.053 0.000 1.052 189 N HN 0.463 nan 8.380 nan 0.000 0.519 190 T N 0.461 114.750 114.554 -0.442 0.000 2.841 190 T HA 0.593 4.943 4.350 -0.001 0.000 0.283 190 T C -1.200 173.025 174.700 -0.792 0.000 1.000 190 T CA -0.359 61.531 62.100 -0.349 0.000 0.977 190 T CB 1.137 69.906 68.868 -0.166 0.000 0.979 190 T HN -0.008 nan 8.240 nan 0.000 0.446 191 F N 0.115 120.065 119.950 0.000 0.000 2.664 191 F HA 0.455 4.981 4.527 -0.001 0.000 0.329 191 F C 1.464 177.247 175.800 -0.028 0.000 1.090 191 F CA -1.201 56.794 58.000 -0.007 0.000 0.978 191 F CB 0.506 39.507 39.000 0.001 0.000 1.378 191 F HN 0.270 nan 8.300 nan 0.000 0.495 192 V N 1.172 121.169 119.914 0.137 0.000 2.324 192 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 192 V C 2.312 178.400 176.094 -0.010 0.000 1.060 192 V CA 2.605 64.899 62.300 -0.009 0.000 1.042 192 V CB -0.982 30.787 31.823 -0.090 0.000 0.650 192 V HN 0.840 nan 8.190 nan 0.000 0.450 193 K N 0.301 120.733 120.400 0.054 0.000 2.160 193 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 193 K C 1.452 178.069 176.600 0.028 0.000 1.047 193 K CA 2.191 58.498 56.287 0.033 0.000 0.930 193 K CB -0.490 32.040 32.500 0.050 0.000 0.720 193 K HN 0.435 nan 8.250 nan 0.000 0.450 194 D N 0.787 121.221 120.400 0.056 0.000 2.347 194 D HA -0.013 4.627 4.640 -0.001 0.000 0.215 194 D C 1.558 177.859 176.300 0.001 0.000 0.976 194 D CA 0.814 54.837 54.000 0.038 0.000 0.884 194 D CB 0.221 41.060 40.800 0.064 0.000 0.915 194 D HN 0.347 nan 8.370 nan 0.000 0.526 195 L N 0.161 121.371 121.223 -0.022 0.000 2.766 195 L HA 0.220 4.559 4.340 -0.001 0.000 0.242 195 L C 0.750 177.584 176.870 -0.061 0.000 1.136 195 L CA -0.110 54.703 54.840 -0.044 0.000 0.933 195 L CB 0.419 42.442 42.059 -0.059 0.000 1.241 195 L HN -0.178 nan 8.230 nan 0.000 0.522 196 L N 1.026 122.213 121.223 -0.060 0.000 2.467 196 L HA 0.155 4.494 4.340 -0.001 0.000 0.270 196 L C 0.172 177.006 176.870 -0.060 0.000 1.205 196 L CA -0.099 54.700 54.840 -0.067 0.000 0.828 196 L CB 0.636 42.660 42.059 -0.058 0.000 1.101 196 L HN 0.054 nan 8.230 nan 0.000 0.479 197 L N 2.280 123.458 121.223 -0.075 0.000 2.454 197 L HA 0.362 4.702 4.340 -0.001 0.000 0.256 197 L C -1.966 174.871 176.870 -0.055 0.000 1.136 197 L CA -1.774 53.014 54.840 -0.088 0.000 0.804 197 L CB 0.511 42.472 42.059 -0.163 0.000 1.181 197 L HN 0.370 nan 8.230 nan 0.000 0.469 198 P HA 0.030 nan 4.420 nan 0.000 0.269 198 P C -0.314 176.980 177.300 -0.010 0.000 1.215 198 P CA -0.223 62.864 63.100 -0.022 0.000 0.780 198 P CB 0.514 32.203 31.700 -0.018 0.000 0.898 199 D N 0.186 120.588 120.400 0.003 0.000 2.149 199 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 199 D C 1.817 178.138 176.300 0.035 0.000 0.990 199 D CA 1.810 55.821 54.000 0.018 0.000 0.839 199 D CB -0.536 40.277 40.800 0.020 0.000 0.948 199 D HN 0.394 nan 8.370 nan 0.000 0.460 200 S N 0.155 115.873 115.700 0.030 0.000 2.419 200 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 200 S C 1.577 176.218 174.600 0.068 0.000 1.019 200 S CA 0.868 59.094 58.200 0.043 0.000 0.982 200 S CB -0.314 62.901 63.200 0.026 0.000 0.789 200 S HN 0.337 nan 8.310 nan 0.000 0.490 201 E N 0.600 120.833 120.200 0.055 0.000 2.479 201 E HA 0.109 4.459 4.350 -0.001 0.000 0.193 201 E C 0.995 177.723 176.600 0.213 0.000 1.049 201 E CA 0.569 57.019 56.400 0.084 0.000 0.870 201 E CB 0.603 30.287 29.700 -0.026 0.000 0.944 201 E HN 0.669 nan 8.360 nan 0.000 0.492 202 V N -3.095 116.910 119.914 0.152 0.000 3.276 202 V HA 0.192 4.312 4.120 -0.001 0.000 0.319 202 V C 1.085 177.185 176.094 0.010 0.000 1.476 202 V CA -0.293 62.045 62.300 0.063 0.000 1.097 202 V CB 0.196 32.027 31.823 0.013 0.000 0.988 202 V HN -0.021 nan 8.190 nan 0.000 0.473 203 E N 1.791 122.083 120.200 0.153 0.000 2.160 203 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 203 E C 1.943 178.620 176.600 0.128 0.000 0.991 203 E CA 1.907 58.381 56.400 0.123 0.000 0.810 203 E CB -0.356 29.424 29.700 0.132 0.000 0.742 203 E HN 0.975 nan 8.360 nan 0.000 0.466 204 H N 0.297 119.417 119.070 0.083 0.000 2.521 204 H HA -0.015 4.541 4.556 -0.001 0.000 0.286 204 H C 1.686 177.071 175.328 0.095 0.000 1.034 204 H CA 0.701 56.797 56.048 0.080 0.000 1.278 204 H CB -0.281 29.529 29.762 0.079 0.000 1.386 204 H HN 0.213 nan 8.280 nan 0.000 0.567 205 L N 1.052 122.112 121.223 -0.272 0.000 2.567 205 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 205 L C 0.360 177.245 176.870 0.024 0.000 1.119 205 L CA -0.226 54.538 54.840 -0.127 0.000 0.871 205 L CB 0.503 42.467 42.059 -0.158 0.000 1.036 205 L HN -0.043 nan 8.230 nan 0.000 0.459 206 V N 3.176 123.111 119.914 0.035 0.000 2.508 206 V HA 0.129 4.248 4.120 -0.001 0.000 0.281 206 V C 0.193 176.335 176.094 0.080 0.000 1.041 206 V CA -0.073 62.272 62.300 0.076 0.000 1.016 206 V CB 0.772 32.633 31.823 0.063 0.000 0.984 206 V HN 0.152 nan 8.190 nan 0.000 0.478 207 I N 1.077 121.713 120.570 0.110 0.000 2.545 207 I HA 0.641 4.811 4.170 -0.001 0.000 0.292 207 I C -0.870 175.293 176.117 0.077 0.000 1.040 207 I CA -0.645 60.695 61.300 0.067 0.000 1.068 207 I CB 2.330 40.333 38.000 0.006 0.000 1.251 207 I HN 0.373 nan 8.210 nan 0.000 0.424 208 D N 6.275 126.700 120.400 0.043 0.000 2.477 208 D HA 0.309 4.949 4.640 -0.001 0.000 0.239 208 D C -0.633 175.679 176.300 0.021 0.000 1.102 208 D CA -0.387 53.637 54.000 0.041 0.000 0.901 208 D CB 0.923 41.742 40.800 0.032 0.000 1.026 208 D HN 0.565 nan 8.370 nan 0.000 0.515 209 R N 2.658 123.173 120.500 0.024 0.000 2.254 209 R HA 0.225 4.565 4.340 -0.001 0.000 0.318 209 R C 1.281 177.586 176.300 0.009 0.000 1.031 209 R CA -0.398 55.703 56.100 0.002 0.000 0.905 209 R CB 1.439 31.728 30.300 -0.018 0.000 1.050 209 R HN 0.194 nan 8.270 nan 0.000 0.456 210 K N 1.334 121.735 120.400 0.001 0.000 2.555 210 K HA -0.085 4.235 4.320 -0.001 0.000 0.193 210 K C 0.454 177.054 176.600 0.000 0.000 1.032 210 K CA 0.845 57.133 56.287 0.002 0.000 1.004 210 K CB 0.202 32.701 32.500 -0.001 0.000 0.804 210 K HN 0.580 nan 8.250 nan 0.000 0.496 211 D N 0.588 120.988 120.400 -0.001 0.000 2.424 211 D HA -0.024 4.616 4.640 -0.001 0.000 0.220 211 D C 0.181 176.483 176.300 0.004 0.000 1.150 211 D CA -0.392 53.606 54.000 -0.002 0.000 0.831 211 D CB -0.133 40.661 40.800 -0.009 0.000 0.981 211 D HN -0.015 nan 8.370 nan 0.000 0.500 212 L N 1.144 122.375 121.223 0.013 0.000 2.410 212 L HA 0.254 4.594 4.340 -0.001 0.000 0.273 212 L C -0.868 176.005 176.870 0.005 0.000 1.152 212 L CA -0.091 54.762 54.840 0.022 0.000 0.855 212 L CB 1.285 43.365 42.059 0.035 0.000 1.129 212 L HN -0.109 nan 8.230 nan 0.000 0.463 213 V N 6.903 126.814 119.914 -0.004 0.000 2.419 213 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 213 V C -0.027 176.049 176.094 -0.031 0.000 1.017 213 V CA -0.692 61.598 62.300 -0.016 0.000 0.844 213 V CB 1.322 33.135 31.823 -0.017 0.000 1.011 213 V HN 0.715 nan 8.190 nan 0.000 0.429 214 M N 3.988 123.570 119.600 -0.030 0.000 2.194 214 M HA 0.189 4.669 4.480 -0.001 0.000 0.347 214 M C 1.383 177.657 176.300 -0.044 0.000 1.439 214 M CA 0.216 55.490 55.300 -0.044 0.000 1.131 214 M CB 0.732 33.311 32.600 -0.034 0.000 1.733 214 M HN 0.842 nan 8.290 nan 0.000 0.467 215 T N 0.467 114.986 114.554 -0.058 0.000 3.039 215 T HA 0.152 4.501 4.350 -0.001 0.000 0.250 215 T C 0.498 175.171 174.700 -0.046 0.000 1.052 215 T CA 0.294 62.364 62.100 -0.051 0.000 1.125 215 T CB 0.187 69.019 68.868 -0.060 0.000 0.908 215 T HN 0.545 nan 8.240 nan 0.000 0.473 216 N N 0.810 119.477 118.700 -0.055 0.000 2.265 216 N HA 0.413 5.153 4.740 -0.001 0.000 0.300 216 N C -1.346 174.140 175.510 -0.040 0.000 1.148 216 N CA -0.818 52.206 53.050 -0.044 0.000 0.772 216 N CB 1.938 40.397 38.487 -0.046 0.000 1.434 216 N HN 0.306 nan 8.380 nan 0.000 0.481 217 Q N 0.871 120.653 119.800 -0.030 0.000 2.293 217 Q HA 0.120 4.460 4.340 -0.001 0.000 0.251 217 Q C -0.484 175.501 176.000 -0.024 0.000 0.930 217 Q CA -0.468 55.320 55.803 -0.025 0.000 0.893 217 Q CB 0.807 29.532 28.738 -0.020 0.000 1.215 217 Q HN 0.503 nan 8.270 nan 0.000 0.425 218 E N 2.845 123.032 120.200 -0.022 0.000 2.437 218 E HA 0.044 4.394 4.350 -0.001 0.000 0.263 218 E C -0.803 175.785 176.600 -0.020 0.000 1.030 218 E CA 0.174 56.563 56.400 -0.018 0.000 0.934 218 E CB 0.275 29.967 29.700 -0.013 0.000 0.943 218 E HN 0.469 nan 8.360 nan 0.000 0.444 219 I N 0.755 121.313 120.570 -0.021 0.000 2.498 219 I HA 0.405 4.575 4.170 -0.001 0.000 0.301 219 I C 0.448 176.540 176.117 -0.042 0.000 0.984 219 I CA -0.688 60.593 61.300 -0.031 0.000 1.204 219 I CB 1.885 39.864 38.000 -0.035 0.000 1.362 219 I HN 0.377 nan 8.210 nan 0.000 0.471 220 E N 2.626 122.797 120.200 -0.048 0.000 2.364 220 E HA 0.103 4.452 4.350 -0.001 0.000 0.196 220 E C -0.059 176.492 176.600 -0.082 0.000 0.990 220 E CA 0.497 56.865 56.400 -0.053 0.000 0.886 220 E CB 0.358 30.034 29.700 -0.040 0.000 0.866 220 E HN 0.679 nan 8.360 nan 0.000 0.493 221 Q N 1.471 121.214 119.800 -0.096 0.000 2.271 221 Q HA 0.201 4.541 4.340 -0.001 0.000 0.258 221 Q C -0.182 175.685 176.000 -0.222 0.000 0.936 221 Q CA -0.301 55.420 55.803 -0.137 0.000 0.909 221 Q CB 1.594 30.272 28.738 -0.100 0.000 1.253 221 Q HN 0.054 nan 8.270 nan 0.000 0.440 222 T N -0.227 114.093 114.554 -0.389 0.000 2.932 222 T HA 0.199 4.549 4.350 -0.001 0.000 0.312 222 T C 0.209 174.570 174.700 -0.565 0.000 1.071 222 T CA -0.375 61.262 62.100 -0.773 0.000 1.128 222 T CB 1.272 69.115 68.868 -1.708 0.000 0.984 222 T HN 0.529 nan 8.240 nan 0.000 0.549 223 T N 2.360 116.686 114.554 -0.380 0.000 2.933 223 T HA 0.491 4.841 4.350 -0.001 0.000 0.305 223 T C -2.784 172.087 174.700 0.285 0.000 1.092 223 T CA -1.889 60.204 62.100 -0.012 0.000 1.008 223 T CB 1.970 70.833 68.868 -0.008 0.000 1.102 223 T HN 0.523 nan 8.240 nan 0.000 0.469 224 P HA 0.232 nan 4.420 nan 0.000 0.228 224 P C -0.727 176.646 177.300 0.121 0.000 1.748 224 P CA -0.098 63.149 63.100 0.245 0.000 0.909 224 P CB -0.842 30.936 31.700 0.131 0.000 1.882 225 K N -1.412 119.066 120.400 0.131 0.000 2.578 225 K HA 0.467 4.787 4.320 -0.001 0.000 0.287 225 K C -0.789 175.868 176.600 0.094 0.000 1.010 225 K CA -0.803 55.533 56.287 0.082 0.000 0.889 225 K CB 0.520 33.056 32.500 0.061 0.000 1.514 225 K HN -0.112 nan 8.250 nan 0.000 0.424 226 T N -0.823 113.774 114.554 0.071 0.000 2.851 226 T HA 0.377 4.727 4.350 -0.001 0.000 0.298 226 T C -0.061 174.736 174.700 0.163 0.000 0.977 226 T CA -0.620 61.533 62.100 0.089 0.000 1.126 226 T CB 0.744 69.610 68.868 -0.004 0.000 0.916 226 T HN 0.313 nan 8.240 nan 0.000 0.529 227 V N 4.319 124.370 119.914 0.228 0.000 2.325 227 V HA 0.408 4.527 4.120 -0.001 0.000 0.280 227 V C 0.531 176.720 176.094 0.159 0.000 1.016 227 V CA -0.969 61.427 62.300 0.160 0.000 0.818 227 V CB 0.930 32.810 31.823 0.095 0.000 1.019 227 V HN 0.933 nan 8.190 nan 0.000 0.434 228 R N 3.663 124.189 120.500 0.044 0.000 2.438 228 R HA 0.424 4.763 4.340 -0.001 0.000 0.287 228 R C 0.233 176.405 176.300 -0.213 0.000 1.077 228 R CA -0.193 55.732 56.100 -0.292 0.000 1.034 228 R CB 0.783 30.883 30.300 -0.332 0.000 0.993 228 R HN 0.743 nan 8.270 nan 0.000 0.459 229 L N 2.698 123.754 121.223 -0.279 0.000 2.609 229 L HA 0.388 4.728 4.340 -0.001 0.000 0.230 229 L C 0.979 177.751 176.870 -0.164 0.000 1.064 229 L CA 0.318 55.057 54.840 -0.168 0.000 0.873 229 L CB 0.840 42.821 42.059 -0.130 0.000 1.139 229 L HN 0.887 nan 8.230 nan 0.000 0.490 230 G N 0.471 109.135 108.800 -0.226 0.000 2.430 230 G HA2 0.512 4.471 3.960 -0.001 0.000 0.300 230 G HA3 0.512 4.471 3.960 -0.001 0.000 0.300 230 G C -1.878 172.920 174.900 -0.169 0.000 1.330 230 G CA -0.353 44.652 45.100 -0.158 0.000 0.813 230 G HN 0.005 nan 8.290 nan 0.000 0.487 231 I N -2.426 118.094 120.570 -0.085 0.000 3.102 231 I HA 0.886 5.055 4.170 -0.001 0.000 0.310 231 I C -0.562 175.566 176.117 0.019 0.000 1.246 231 I CA -1.465 59.812 61.300 -0.038 0.000 0.979 231 I CB 2.066 40.042 38.000 -0.041 0.000 1.267 231 I HN 0.867 nan 8.210 nan 0.000 0.451 232 V N 0.195 120.144 119.914 0.058 0.000 3.074 232 V HA 1.010 5.129 4.120 -0.001 0.000 0.314 232 V C 0.723 176.825 176.094 0.013 0.000 1.117 232 V CA 0.213 62.538 62.300 0.043 0.000 1.014 232 V CB 0.460 32.316 31.823 0.056 0.000 1.057 232 V HN 1.772 nan 8.190 nan 0.000 0.438 233 G N 2.201 110.997 108.800 -0.006 0.000 2.611 233 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.301 233 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.301 233 G C 0.450 175.347 174.900 -0.006 0.000 1.233 233 G CA 0.808 45.901 45.100 -0.012 0.000 0.993 233 G HN 1.067 nan 8.290 nan 0.000 0.553 234 K N 1.749 122.146 120.400 -0.004 0.000 2.404 234 K HA 0.399 4.719 4.320 -0.001 0.000 0.194 234 K C 1.564 178.165 176.600 0.000 0.000 1.023 234 K CA 0.751 57.037 56.287 -0.002 0.000 1.094 234 K CB 0.303 32.802 32.500 -0.002 0.000 0.841 234 K HN 1.918 nan 8.250 nan 0.000 0.523 235 G N 1.524 110.327 108.800 0.005 0.000 2.160 235 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 235 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 235 G C 0.426 175.337 174.900 0.018 0.000 1.022 235 G CA -0.094 45.010 45.100 0.006 0.000 0.741 235 G HN 0.488 nan 8.290 nan 0.000 0.508 236 G N -1.074 107.740 108.800 0.024 0.000 2.516 236 G HA2 0.503 4.463 3.960 -0.001 0.000 0.276 236 G HA3 0.503 4.463 3.960 -0.001 0.000 0.276 236 G C 0.292 175.223 174.900 0.051 0.000 1.390 236 G CA -0.308 44.810 45.100 0.031 0.000 1.050 236 G HN 0.553 nan 8.290 nan 0.000 0.519 237 Q N -0.631 119.201 119.800 0.053 0.000 2.300 237 Q HA 0.377 4.716 4.340 -0.001 0.000 0.280 237 Q C 1.137 177.186 176.000 0.080 0.000 1.033 237 Q CA 1.046 56.891 55.803 0.070 0.000 0.903 237 Q CB 0.846 29.619 28.738 0.058 0.000 1.195 237 Q HN 1.091 nan 8.270 nan 0.000 0.386 238 G N 2.670 111.543 108.800 0.122 0.000 2.159 238 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 238 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 238 G C 0.173 175.215 174.900 0.236 0.000 0.977 238 G CA 0.335 45.534 45.100 0.164 0.000 0.652 238 G HN 0.727 nan 8.290 nan 0.000 0.531 239 E N -0.607 119.711 120.200 0.196 0.000 2.812 239 E HA 0.224 4.574 4.350 -0.001 0.000 0.211 239 E C 0.541 177.235 176.600 0.156 0.000 0.986 239 E CA -0.366 56.153 56.400 0.197 0.000 1.119 239 E CB 0.711 30.453 29.700 0.070 0.000 1.046 239 E HN 0.474 nan 8.360 nan 0.000 0.474 240 R N 0.792 121.359 120.500 0.111 0.000 2.494 240 R HA 0.499 4.839 4.340 -0.001 0.000 0.305 240 R C -0.835 175.232 176.300 -0.389 0.000 0.959 240 R CA -0.719 55.291 56.100 -0.150 0.000 0.864 240 R CB 1.652 31.872 30.300 -0.134 0.000 1.159 240 R HN -0.078 nan 8.270 nan 0.000 0.446 241 I N 3.216 123.446 120.570 -0.566 0.000 2.354 241 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 241 I C -0.691 174.969 176.117 -0.760 0.000 0.989 241 I CA -0.393 60.534 61.300 -0.621 0.000 1.188 241 I CB 0.716 38.477 38.000 -0.398 0.000 1.342 241 I HN 0.436 nan 8.210 nan 0.000 0.457 242 Y N 2.572 122.566 120.300 -0.510 0.000 2.621 242 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 242 Y C 0.625 176.451 175.900 -0.122 0.000 1.074 242 Y CA -0.970 56.932 58.100 -0.330 0.000 1.149 242 Y CB 1.551 39.769 38.460 -0.405 0.000 1.302 242 Y HN 0.447 nan 8.280 nan 0.000 0.501 243 S N -0.149 115.652 115.700 0.168 0.000 2.537 243 S HA 0.124 4.593 4.470 -0.001 0.000 0.275 243 S C 0.957 175.713 174.600 0.261 0.000 1.272 243 S CA -0.128 58.167 58.200 0.158 0.000 1.050 243 S CB 0.382 63.634 63.200 0.086 0.000 0.961 243 S HN 0.825 nan 8.310 nan 0.000 0.496 244 T N 2.824 117.508 114.554 0.216 0.000 3.160 244 T HA 0.138 4.488 4.350 -0.001 0.000 0.257 244 T C 1.311 176.082 174.700 0.118 0.000 1.147 244 T CA 0.086 62.285 62.100 0.164 0.000 1.064 244 T CB -0.106 68.811 68.868 0.081 0.000 0.949 244 T HN 0.529 nan 8.240 nan 0.000 0.526 245 R N 0.901 121.447 120.500 0.077 0.000 2.276 245 R HA 0.329 4.669 4.340 -0.001 0.000 0.196 245 R C 1.529 177.825 176.300 -0.007 0.000 0.961 245 R CA 0.462 56.548 56.100 -0.024 0.000 1.024 245 R CB -0.392 29.861 30.300 -0.078 0.000 0.940 245 R HN 0.568 nan 8.270 nan 0.000 0.480 246 G N 0.940 109.822 108.800 0.136 0.000 2.849 246 G HA2 0.509 4.469 3.960 -0.001 0.000 0.174 246 G HA3 0.509 4.469 3.960 -0.001 0.000 0.174 246 G C 0.183 175.264 174.900 0.301 0.000 1.370 246 G CA -0.550 44.676 45.100 0.210 0.000 1.040 246 G HN 0.138 nan 8.290 nan 0.000 0.582 247 I N -2.397 118.298 120.570 0.209 0.000 2.982 247 I HA 0.818 4.988 4.170 -0.001 0.000 0.312 247 I C 0.231 176.411 176.117 0.105 0.000 1.041 247 I CA -1.324 60.054 61.300 0.130 0.000 1.053 247 I CB 2.059 40.096 38.000 0.061 0.000 1.248 247 I HN 0.536 nan 8.210 nan 0.000 0.471 248 A N 3.835 126.690 122.820 0.057 0.000 2.354 248 A HA 0.580 4.900 4.320 -0.001 0.000 0.269 248 A C 0.148 177.727 177.584 -0.009 0.000 1.109 248 A CA -0.694 51.394 52.037 0.085 0.000 0.800 248 A CB 0.124 19.128 19.000 0.006 0.000 1.045 248 A HN 0.761 nan 8.150 nan 0.000 0.489 249 I N -0.557 119.956 120.570 -0.094 0.000 2.823 249 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 249 I C 0.381 176.463 176.117 -0.059 0.000 1.091 249 I CA -0.438 60.742 61.300 -0.201 0.000 1.365 249 I CB 0.203 37.948 38.000 -0.425 0.000 1.427 249 I HN 0.526 nan 8.210 nan 0.000 0.583 250 T N 5.808 120.337 114.554 -0.042 0.000 2.934 250 T HA 0.213 4.563 4.350 -0.001 0.000 0.306 250 T C 0.275 174.990 174.700 0.024 0.000 1.042 250 T CA -0.152 61.950 62.100 0.003 0.000 1.145 250 T CB 0.019 68.891 68.868 0.008 0.000 0.982 250 T HN 0.320 nan 8.240 nan 0.000 0.544 251 L N 2.798 124.050 121.223 0.049 0.000 2.453 251 L HA 0.472 4.811 4.340 -0.001 0.000 0.261 251 L C 0.828 177.737 176.870 0.065 0.000 1.179 251 L CA -0.528 54.355 54.840 0.071 0.000 0.813 251 L CB 0.746 42.867 42.059 0.103 0.000 1.110 251 L HN 0.784 nan 8.230 nan 0.000 0.466 252 S N -0.312 115.426 115.700 0.064 0.000 2.549 252 S HA 0.617 5.086 4.470 -0.001 0.000 0.280 252 S C 0.154 174.769 174.600 0.024 0.000 1.109 252 S CA -0.260 57.974 58.200 0.056 0.000 0.905 252 S CB 1.920 65.159 63.200 0.065 0.000 1.081 252 S HN 0.651 nan 8.310 nan 0.000 0.477 253 A N 0.665 123.475 122.820 -0.017 0.000 1.935 253 A HA 0.240 4.560 4.320 -0.001 0.000 0.214 253 A C 0.742 178.067 177.584 -0.432 0.000 1.178 253 A CA 0.644 52.544 52.037 -0.229 0.000 0.640 253 A CB -0.639 18.169 19.000 -0.320 0.000 0.825 253 A HN 0.882 nan 8.150 nan 0.000 0.447 254 Y N -0.239 120.086 120.300 0.042 0.000 2.682 254 Y HA 0.381 4.931 4.550 -0.001 0.000 0.251 254 Y C 1.460 177.372 175.900 0.021 0.000 1.172 254 Y CA -0.791 57.327 58.100 0.031 0.000 1.186 254 Y CB -0.113 38.365 38.460 0.029 0.000 1.216 254 Y HN 0.247 nan 8.280 nan 0.000 0.540 255 G N 0.524 109.389 108.800 0.108 0.000 2.559 255 G HA2 0.372 4.332 3.960 -0.001 0.000 0.235 255 G HA3 0.372 4.332 3.960 -0.001 0.000 0.235 255 G C 0.502 175.430 174.900 0.047 0.000 1.266 255 G CA 0.422 45.566 45.100 0.074 0.000 0.847 255 G HN 0.383 nan 8.290 nan 0.000 0.583 256 G N -1.195 107.628 108.800 0.040 0.000 3.107 256 G HA2 0.868 4.828 3.960 -0.001 0.000 0.232 256 G HA3 0.868 4.828 3.960 -0.001 0.000 0.232 256 G C 0.264 175.167 174.900 0.005 0.000 1.339 256 G CA 0.036 45.147 45.100 0.017 0.000 1.033 256 G HN 2.055 nan 8.290 nan 0.000 0.567 257 G N -1.700 107.091 108.800 -0.016 0.000 2.730 257 G HA2 0.066 4.026 3.960 -0.001 0.000 0.686 257 G HA3 0.066 4.026 3.960 -0.001 0.000 0.686 257 G C 0.575 175.413 174.900 -0.103 0.000 1.343 257 G CA 0.157 45.235 45.100 -0.037 0.000 0.826 257 G HN 1.340 nan 8.290 nan 0.000 0.582 258 I N -0.372 120.068 120.570 -0.216 0.000 2.454 258 I HA 0.181 4.350 4.170 -0.001 0.000 0.254 258 I C 1.421 177.253 176.117 -0.476 0.000 1.156 258 I CA 1.082 62.144 61.300 -0.397 0.000 1.433 258 I CB -0.262 37.386 38.000 -0.586 0.000 1.082 258 I HN 0.388 nan 8.210 nan 0.000 0.432 259 F N 1.319 121.243 119.950 -0.042 0.000 2.983 259 F HA 0.547 5.074 4.527 -0.001 0.000 0.307 259 F C 1.082 176.833 175.800 -0.081 0.000 1.218 259 F CA -0.720 57.248 58.000 -0.052 0.000 1.323 259 F CB -1.145 37.843 39.000 -0.020 0.000 0.989 259 F HN -0.087 nan 8.300 nan 0.000 0.509 260 A N 0.805 123.618 122.820 -0.012 0.000 2.603 260 A HA 0.103 4.422 4.320 -0.001 0.000 0.235 260 A C 1.430 178.941 177.584 -0.121 0.000 1.035 260 A CA 0.375 52.377 52.037 -0.058 0.000 0.755 260 A CB -0.110 18.834 19.000 -0.093 0.000 0.954 260 A HN 0.774 nan 8.150 nan 0.000 0.511 261 K N -0.423 119.949 120.400 -0.047 0.000 3.548 261 K HA -0.278 4.042 4.320 -0.001 0.000 0.310 261 K C 1.001 177.604 176.600 0.006 0.000 1.282 261 K CA 2.132 58.401 56.287 -0.029 0.000 1.008 261 K CB -2.028 30.437 32.500 -0.059 0.000 1.265 261 K HN 1.225 nan 8.250 nan 0.000 0.430 262 T N -3.884 110.677 114.554 0.012 0.000 3.010 262 T HA 0.391 4.741 4.350 -0.001 0.000 0.253 262 T C 0.750 175.549 174.700 0.166 0.000 0.939 262 T CA 0.889 63.048 62.100 0.098 0.000 0.910 262 T CB 1.169 70.102 68.868 0.108 0.000 1.226 262 T HN 0.981 nan 8.240 nan 0.000 0.508 263 G N 0.033 108.913 108.800 0.133 0.000 2.730 263 G HA2 0.356 4.316 3.960 -0.001 0.000 0.686 263 G HA3 0.356 4.316 3.960 -0.001 0.000 0.686 263 G C -0.065 174.776 174.900 -0.099 0.000 1.343 263 G CA -0.437 44.702 45.100 0.065 0.000 0.826 263 G HN 1.072 nan 8.290 nan 0.000 0.582 264 G N -0.791 107.662 108.800 -0.577 0.000 2.412 264 G HA2 0.759 4.719 3.960 -0.001 0.000 0.318 264 G HA3 0.759 4.719 3.960 -0.001 0.000 0.318 264 G C -1.122 173.248 174.900 -0.884 0.000 1.146 264 G CA -0.608 43.762 45.100 -1.218 0.000 0.882 264 G HN 0.839 nan 8.290 nan 0.000 0.501 265 Y N -0.476 119.616 120.300 -0.348 0.000 2.524 265 Y HA 0.399 4.948 4.550 -0.001 0.000 0.347 265 Y C -0.276 175.551 175.900 -0.122 0.000 1.005 265 Y CA -0.982 57.034 58.100 -0.141 0.000 1.025 265 Y CB 2.471 40.899 38.460 -0.053 0.000 1.275 265 Y HN 0.491 nan 8.280 nan 0.000 0.460 266 L N 3.864 125.121 121.223 0.058 0.000 2.283 266 L HA 0.613 4.953 4.340 -0.001 0.000 0.287 266 L C -1.165 175.743 176.870 0.063 0.000 1.073 266 L CA -0.309 54.548 54.840 0.029 0.000 0.822 266 L CB 0.058 42.118 42.059 0.002 0.000 1.186 266 L HN 0.409 nan 8.230 nan 0.000 0.436 267 V N 5.623 125.568 119.914 0.051 0.000 2.409 267 V HA 0.387 4.507 4.120 -0.001 0.000 0.290 267 V C -0.040 176.072 176.094 0.030 0.000 1.017 267 V CA -0.958 61.368 62.300 0.042 0.000 0.841 267 V CB 1.209 33.057 31.823 0.042 0.000 1.003 267 V HN 0.820 nan 8.190 nan 0.000 0.426 268 N N 4.240 122.954 118.700 0.022 0.000 2.705 268 N HA -0.234 4.506 4.740 -0.001 0.000 0.255 268 N C 1.276 176.797 175.510 0.018 0.000 1.008 268 N CA 1.476 54.536 53.050 0.017 0.000 0.742 268 N CB -0.873 37.624 38.487 0.016 0.000 0.906 268 N HN 1.538 nan 8.380 nan 0.000 0.541 269 G N -1.599 107.211 108.800 0.016 0.000 2.234 269 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 269 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 269 G C 0.099 175.012 174.900 0.021 0.000 0.987 269 G CA 1.036 46.145 45.100 0.015 0.000 0.625 269 G HN 0.565 nan 8.290 nan 0.000 0.532 270 K N 0.642 121.059 120.400 0.028 0.000 2.221 270 K HA 0.652 4.971 4.320 -0.001 0.000 0.243 270 K C 0.017 176.643 176.600 0.045 0.000 0.968 270 K CA -0.065 56.246 56.287 0.040 0.000 0.846 270 K CB 1.641 34.168 32.500 0.045 0.000 1.141 270 K HN 0.270 nan 8.250 nan 0.000 0.434 271 T N -0.446 114.149 114.554 0.067 0.000 2.779 271 T HA 0.629 4.979 4.350 -0.001 0.000 0.280 271 T C -0.479 174.314 174.700 0.154 0.000 0.987 271 T CA -1.006 61.134 62.100 0.067 0.000 0.966 271 T CB 0.787 69.715 68.868 0.100 0.000 0.933 271 T HN 0.817 nan 8.240 nan 0.000 0.442 272 R N 1.326 121.890 120.500 0.107 0.000 2.716 272 R HA 0.588 4.928 4.340 -0.001 0.000 0.271 272 R C -0.941 175.468 176.300 0.182 0.000 1.028 272 R CA -1.297 54.934 56.100 0.217 0.000 0.883 272 R CB 1.401 31.779 30.300 0.130 0.000 1.250 272 R HN 0.740 nan 8.270 nan 0.000 0.465 273 K N 1.395 121.979 120.400 0.307 0.000 2.179 273 K HA 0.418 4.738 4.320 -0.001 0.000 0.238 273 K C -0.474 176.246 176.600 0.200 0.000 1.033 273 K CA -0.883 55.569 56.287 0.274 0.000 0.926 273 K CB 0.693 33.355 32.500 0.270 0.000 1.151 273 K HN 0.395 nan 8.250 nan 0.000 0.492 274 L N 0.875 122.216 121.223 0.196 0.000 2.439 274 L HA 0.182 4.522 4.340 -0.001 0.000 0.261 274 L C 0.798 177.851 176.870 0.304 0.000 1.153 274 L CA -0.849 54.095 54.840 0.173 0.000 0.808 274 L CB 0.599 42.720 42.059 0.103 0.000 1.126 274 L HN 0.647 nan 8.230 nan 0.000 0.460 275 H N 2.575 121.720 119.070 0.125 0.000 2.511 275 H HA 0.175 4.731 4.556 -0.001 0.000 0.346 275 H C -2.068 173.278 175.328 0.031 0.000 1.128 275 H CA -1.879 54.235 56.048 0.110 0.000 1.342 275 H CB 2.127 31.912 29.762 0.040 0.000 1.470 275 H HN 0.276 nan 8.280 nan 0.000 0.546 276 P HA -0.163 nan 4.420 nan 0.000 0.217 276 P C 1.435 178.664 177.300 -0.118 0.000 1.148 276 P CA 1.559 64.486 63.100 -0.288 0.000 0.828 276 P CB 0.196 31.639 31.700 -0.429 0.000 0.783 277 R N 0.334 120.991 120.500 0.261 0.000 2.115 277 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 277 R C 1.973 178.232 176.300 -0.068 0.000 1.100 277 R CA 1.480 57.630 56.100 0.082 0.000 0.980 277 R CB -0.696 29.667 30.300 0.105 0.000 0.875 277 R HN 0.195 nan 8.270 nan 0.000 0.445 278 E N -0.949 119.250 120.200 -0.001 0.000 2.152 278 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 278 E C 1.997 178.507 176.600 -0.150 0.000 0.983 278 E CA 1.157 57.513 56.400 -0.073 0.000 0.818 278 E CB -0.057 29.623 29.700 -0.034 0.000 0.758 278 E HN 0.359 nan 8.360 nan 0.000 0.467 279 C N 0.896 120.077 119.300 -0.198 0.000 2.446 279 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 279 C C 2.921 177.552 174.990 -0.598 0.000 1.275 279 C CA 0.804 59.650 59.018 -0.286 0.000 1.727 279 C CB -0.899 26.716 27.740 -0.207 0.000 2.010 279 C HN 0.523 nan 8.230 nan 0.000 0.486 280 A N 0.800 123.007 122.820 -1.021 0.000 1.883 280 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 280 A C 2.226 179.655 177.584 -0.259 0.000 1.186 280 A CA 1.648 53.064 52.037 -1.036 0.000 0.624 280 A CB -0.549 17.995 19.000 -0.759 0.000 0.822 280 A HN 0.666 nan 8.150 nan 0.000 0.444 281 R N -0.481 119.909 120.500 -0.182 0.000 2.081 281 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 281 R C 2.041 178.310 176.300 -0.052 0.000 1.131 281 R CA 1.626 57.685 56.100 -0.069 0.000 0.960 281 R CB -0.675 29.584 30.300 -0.069 0.000 0.856 281 R HN 0.599 nan 8.270 nan 0.000 0.436 282 V N -1.691 118.174 119.914 -0.083 0.000 3.241 282 V HA -0.032 4.088 4.120 -0.001 0.000 0.269 282 V C 1.489 177.582 176.094 -0.002 0.000 1.151 282 V CA 1.277 63.546 62.300 -0.052 0.000 1.158 282 V CB -0.126 31.655 31.823 -0.069 0.000 0.764 282 V HN 0.176 nan 8.190 nan 0.000 0.508 283 M N 0.652 120.274 119.600 0.036 0.000 2.383 283 M HA 0.420 4.899 4.480 -0.001 0.000 0.247 283 M C 1.683 178.067 176.300 0.140 0.000 1.117 283 M CA 0.726 56.115 55.300 0.149 0.000 0.995 283 M CB -0.269 32.513 32.600 0.303 0.000 1.480 283 M HN 0.715 nan 8.290 nan 0.000 0.485 284 G N 0.300 109.139 108.800 0.065 0.000 2.159 284 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 284 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 284 G C -0.206 174.656 174.900 -0.063 0.000 0.977 284 G CA -0.187 44.901 45.100 -0.019 0.000 0.652 284 G HN 0.429 nan 8.290 nan 0.000 0.531 285 Y N 2.105 122.375 120.300 -0.049 0.000 2.411 285 Y HA 0.423 4.972 4.550 -0.000 0.000 0.333 285 Y C -1.015 174.887 175.900 0.004 0.000 1.186 285 Y CA -1.412 56.671 58.100 -0.029 0.000 1.381 285 Y CB 0.693 39.120 38.460 -0.055 0.000 1.273 285 Y HN 0.063 nan 8.280 nan 0.000 0.546 286 P HA 0.025 nan 4.420 nan 0.000 0.274 286 P C -0.326 177.072 177.300 0.163 0.000 1.231 286 P CA -0.236 62.938 63.100 0.123 0.000 0.790 286 P CB 1.216 32.978 31.700 0.104 0.000 0.951 287 D N 0.283 120.742 120.400 0.098 0.000 2.310 287 D HA -0.108 4.532 4.640 -0.001 0.000 0.212 287 D C 1.791 178.149 176.300 0.097 0.000 0.965 287 D CA 1.295 55.347 54.000 0.087 0.000 0.879 287 D CB -0.286 40.539 40.800 0.041 0.000 0.921 287 D HN 0.420 nan 8.370 nan 0.000 0.510 288 S N -0.782 114.976 115.700 0.096 0.000 2.481 288 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 288 S C 0.879 175.520 174.600 0.068 0.000 0.996 288 S CA -0.275 57.960 58.200 0.059 0.000 0.942 288 S CB -0.538 62.682 63.200 0.034 0.000 0.768 288 S HN 0.235 nan 8.310 nan 0.000 0.520 289 Y N 3.853 124.186 120.300 0.055 0.000 2.544 289 Y HA 0.267 4.816 4.550 -0.001 0.000 0.330 289 Y C 0.120 176.055 175.900 0.058 0.000 1.136 289 Y CA -0.532 57.611 58.100 0.072 0.000 1.417 289 Y CB 0.364 38.970 38.460 0.244 0.000 1.229 289 Y HN 0.092 nan 8.280 nan 0.000 0.532 290 K N 6.622 126.807 120.400 -0.359 0.000 2.285 290 K HA 0.374 4.693 4.320 -0.001 0.000 0.286 290 K C -0.499 176.098 176.600 -0.004 0.000 1.072 290 K CA -0.731 55.460 56.287 -0.159 0.000 0.913 290 K CB 0.698 33.052 32.500 -0.243 0.000 1.067 290 K HN 0.535 nan 8.250 nan 0.000 0.479 291 V N 0.013 120.033 119.914 0.177 0.000 3.003 291 V HA 0.114 4.233 4.120 -0.001 0.000 0.305 291 V C 0.554 176.723 176.094 0.124 0.000 1.078 291 V CA -0.712 61.739 62.300 0.252 0.000 1.083 291 V CB 0.930 32.923 31.823 0.283 0.000 1.039 291 V HN 0.758 nan 8.190 nan 0.000 0.481 292 H N 5.204 124.297 119.070 0.039 0.000 2.815 292 H HA 0.209 4.764 4.556 -0.001 0.000 0.350 292 H C -1.561 173.761 175.328 -0.009 0.000 1.080 292 H CA -0.923 55.131 56.048 0.011 0.000 1.433 292 H CB 1.914 31.678 29.762 0.004 0.000 1.432 292 H HN 0.606 nan 8.280 nan 0.000 0.592 293 P HA -0.134 nan 4.420 nan 0.000 0.221 293 P C 0.500 177.808 177.300 0.015 0.000 1.145 293 P CA 0.724 63.745 63.100 -0.131 0.000 0.795 293 P CB 0.274 31.851 31.700 -0.206 0.000 0.775 294 S N 0.091 115.932 115.700 0.235 0.000 2.430 294 S HA 0.222 4.692 4.470 -0.001 0.000 0.289 294 S C 1.491 176.113 174.600 0.036 0.000 1.143 294 S CA -0.141 58.136 58.200 0.127 0.000 1.067 294 S CB 0.158 63.404 63.200 0.076 0.000 0.964 294 S HN 0.216 nan 8.310 nan 0.000 0.485 295 T N 2.450 116.980 114.554 -0.040 0.000 2.788 295 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 295 T C 2.004 176.638 174.700 -0.108 0.000 1.044 295 T CA 1.696 63.695 62.100 -0.167 0.000 1.139 295 T CB -0.666 68.113 68.868 -0.148 0.000 0.867 295 T HN 0.553 nan 8.240 nan 0.000 0.454 296 S N 0.619 116.334 115.700 0.025 0.000 2.368 296 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 296 S C 2.312 176.904 174.600 -0.013 0.000 1.030 296 S CA 1.062 59.312 58.200 0.084 0.000 0.999 296 S CB -0.510 62.695 63.200 0.009 0.000 0.844 296 S HN 0.479 nan 8.310 nan 0.000 0.459 297 Q N 0.616 120.330 119.800 -0.143 0.000 2.123 297 Q HA 0.134 4.474 4.340 -0.001 0.000 0.199 297 Q C 2.484 178.382 176.000 -0.169 0.000 0.966 297 Q CA 1.311 56.965 55.803 -0.249 0.000 0.845 297 Q CB -0.872 27.534 28.738 -0.552 0.000 0.907 297 Q HN 0.659 nan 8.270 nan 0.000 0.439 298 A N -0.058 122.695 122.820 -0.111 0.000 1.902 298 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 298 A C 1.814 179.409 177.584 0.019 0.000 1.181 298 A CA 1.124 53.113 52.037 -0.081 0.000 0.623 298 A CB -0.733 18.242 19.000 -0.042 0.000 0.818 298 A HN 0.282 nan 8.150 nan 0.000 0.443 299 Y N 0.158 120.494 120.300 0.060 0.000 2.181 299 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 299 Y C 2.408 178.313 175.900 0.007 0.000 1.146 299 Y CA 1.637 59.781 58.100 0.073 0.000 1.164 299 Y CB -0.384 38.092 38.460 0.028 0.000 0.982 299 Y HN 0.385 nan 8.280 nan 0.000 0.515 300 K N 0.355 120.803 120.400 0.079 0.000 2.026 300 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 300 K C 1.922 178.466 176.600 -0.093 0.000 1.048 300 K CA 1.880 58.119 56.287 -0.080 0.000 0.929 300 K CB -0.149 32.248 32.500 -0.173 0.000 0.713 300 K HN 0.403 nan 8.250 nan 0.000 0.439 301 Q N -0.528 119.194 119.800 -0.130 0.000 2.050 301 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 301 Q C 2.040 177.898 176.000 -0.238 0.000 0.980 301 Q CA 1.765 57.440 55.803 -0.214 0.000 0.840 301 Q CB -0.185 28.348 28.738 -0.343 0.000 0.898 301 Q HN 0.277 nan 8.270 nan 0.000 0.424 302 F N 0.227 120.136 119.950 -0.069 0.000 2.293 302 F HA -0.009 4.517 4.527 -0.001 0.000 0.300 302 F C 2.271 178.063 175.800 -0.013 0.000 1.086 302 F CA 1.116 59.063 58.000 -0.089 0.000 1.375 302 F CB -0.681 38.253 39.000 -0.110 0.000 1.045 302 F HN 0.125 nan 8.300 nan 0.000 0.516 303 G N -0.635 108.256 108.800 0.152 0.000 2.443 303 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 303 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 303 G C 1.628 176.564 174.900 0.060 0.000 1.131 303 G CA 0.652 45.810 45.100 0.097 0.000 0.775 303 G HN 0.226 nan 8.290 nan 0.000 0.547 304 N N -0.085 118.636 118.700 0.034 0.000 2.424 304 N HA 0.090 4.829 4.740 -0.001 0.000 0.178 304 N C 1.269 176.820 175.510 0.068 0.000 1.060 304 N CA 0.032 53.107 53.050 0.042 0.000 0.901 304 N CB 0.234 38.742 38.487 0.034 0.000 0.979 304 N HN 0.166 nan 8.380 nan 0.000 0.451 305 S N -0.223 115.531 115.700 0.090 0.000 2.617 305 S HA 0.287 4.757 4.470 -0.001 0.000 0.255 305 S C 0.291 174.971 174.600 0.133 0.000 1.318 305 S CA -0.592 57.694 58.200 0.143 0.000 0.978 305 S CB 0.590 63.919 63.200 0.215 0.000 0.961 305 S HN 0.054 nan 8.310 nan 0.000 0.582 306 V N 0.068 120.059 119.914 0.129 0.000 2.975 306 V HA 0.703 4.823 4.120 -0.001 0.000 0.318 306 V C -0.388 175.739 176.094 0.056 0.000 1.077 306 V CA -0.891 61.427 62.300 0.030 0.000 1.000 306 V CB 1.371 33.089 31.823 -0.174 0.000 1.066 306 V HN 0.489 nan 8.190 nan 0.000 0.452 307 V N 4.145 124.073 119.914 0.025 0.000 2.368 307 V HA 0.188 4.308 4.120 -0.001 0.000 0.266 307 V C 1.484 177.515 176.094 -0.104 0.000 1.045 307 V CA -0.320 61.985 62.300 0.009 0.000 0.899 307 V CB 0.503 32.355 31.823 0.048 0.000 1.006 307 V HN 0.794 nan 8.190 nan 0.000 0.470 308 I N 4.270 124.722 120.570 -0.197 0.000 2.113 308 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 308 I C 2.111 178.088 176.117 -0.233 0.000 1.064 308 I CA 1.757 62.888 61.300 -0.282 0.000 1.320 308 I CB -1.315 36.456 38.000 -0.381 0.000 1.028 308 I HN 0.620 nan 8.210 nan 0.000 0.406 309 N N 0.888 119.476 118.700 -0.187 0.000 2.094 309 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 309 N C 1.927 177.281 175.510 -0.260 0.000 1.023 309 N CA 1.246 54.150 53.050 -0.243 0.000 0.857 309 N CB -0.725 37.728 38.487 -0.057 0.000 1.013 309 N HN 0.223 nan 8.380 nan 0.000 0.426 310 V N 0.991 120.841 119.914 -0.107 0.000 2.343 310 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 310 V C 2.158 178.122 176.094 -0.216 0.000 1.051 310 V CA 1.276 63.480 62.300 -0.161 0.000 1.036 310 V CB -0.618 31.076 31.823 -0.215 0.000 0.654 310 V HN 0.306 nan 8.190 nan 0.000 0.451 311 L N -0.579 120.529 121.223 -0.192 0.000 2.131 311 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 311 L C 2.668 179.516 176.870 -0.036 0.000 1.092 311 L CA 1.462 56.251 54.840 -0.084 0.000 0.759 311 L CB -0.669 41.215 42.059 -0.291 0.000 0.903 311 L HN 0.412 nan 8.230 nan 0.000 0.435 312 Q N -0.706 118.988 119.800 -0.177 0.000 2.050 312 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 312 Q C 2.218 178.149 176.000 -0.116 0.000 0.980 312 Q CA 1.751 57.438 55.803 -0.194 0.000 0.840 312 Q CB -0.196 28.319 28.738 -0.373 0.000 0.898 312 Q HN 0.444 nan 8.270 nan 0.000 0.424 313 Y N 0.417 120.702 120.300 -0.024 0.000 2.224 313 Y HA -0.173 4.376 4.550 -0.001 0.000 0.289 313 Y C 2.027 177.916 175.900 -0.017 0.000 1.146 313 Y CA 0.732 58.819 58.100 -0.022 0.000 1.182 313 Y CB -0.325 38.098 38.460 -0.062 0.000 0.983 313 Y HN 0.110 nan 8.280 nan 0.000 0.524 314 I N -0.634 119.975 120.570 0.065 0.000 2.202 314 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 314 I C 2.576 178.675 176.117 -0.030 0.000 1.091 314 I CA 1.146 62.429 61.300 -0.028 0.000 1.368 314 I CB -0.671 37.259 38.000 -0.117 0.000 1.058 314 I HN 0.162 nan 8.210 nan 0.000 0.410 315 A N 0.149 122.982 122.820 0.021 0.000 1.940 315 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 315 A C 2.300 179.921 177.584 0.063 0.000 1.176 315 A CA 1.605 53.660 52.037 0.030 0.000 0.631 315 A CB -1.081 17.973 19.000 0.090 0.000 0.814 315 A HN 0.538 nan 8.150 nan 0.000 0.446 316 Y N 1.090 121.392 120.300 0.005 0.000 2.181 316 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 316 Y C 2.100 178.016 175.900 0.026 0.000 1.146 316 Y CA 2.114 60.226 58.100 0.021 0.000 1.164 316 Y CB -0.153 38.333 38.460 0.043 0.000 0.982 316 Y HN 0.353 nan 8.280 nan 0.000 0.515 317 N N 0.268 119.084 118.700 0.194 0.000 2.270 317 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 317 N C 1.787 177.393 175.510 0.160 0.000 1.016 317 N CA 1.508 54.611 53.050 0.088 0.000 0.870 317 N CB -0.278 38.161 38.487 -0.081 0.000 0.979 317 N HN 0.429 nan 8.380 nan 0.000 0.431 318 I N 0.036 120.731 120.570 0.207 0.000 2.202 318 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 318 I C 2.299 178.500 176.117 0.140 0.000 1.091 318 I CA 1.208 62.654 61.300 0.245 0.000 1.368 318 I CB -0.552 37.438 38.000 -0.015 0.000 1.058 318 I HN 0.162 nan 8.210 nan 0.000 0.410 319 G N -0.135 108.667 108.800 0.004 0.000 2.418 319 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 319 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 319 G C 1.755 176.597 174.900 -0.097 0.000 1.158 319 G CA 0.893 45.956 45.100 -0.062 0.000 0.771 319 G HN 0.337 nan 8.290 nan 0.000 0.545 320 S N 0.745 116.348 115.700 -0.162 0.000 2.370 320 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 320 S C 2.728 177.305 174.600 -0.038 0.000 1.033 320 S CA 1.507 59.628 58.200 -0.132 0.000 1.011 320 S CB -0.243 62.885 63.200 -0.119 0.000 0.852 320 S HN 0.370 nan 8.310 nan 0.000 0.457 321 S N 1.344 117.034 115.700 -0.017 0.000 2.371 321 S HA 0.125 4.595 4.470 -0.001 0.000 0.224 321 S C 1.769 176.349 174.600 -0.032 0.000 1.029 321 S CA 0.725 58.897 58.200 -0.047 0.000 0.978 321 S CB -0.322 62.798 63.200 -0.134 0.000 0.833 321 S HN 0.369 nan 8.310 nan 0.000 0.466 322 L N 1.680 122.906 121.223 0.004 0.000 2.201 322 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 322 L C 1.658 178.532 176.870 0.005 0.000 1.105 322 L CA 0.731 55.582 54.840 0.018 0.000 0.775 322 L CB -0.502 41.601 42.059 0.073 0.000 0.913 322 L HN 0.264 nan 8.230 nan 0.000 0.440 323 N N -0.342 118.365 118.700 0.012 0.000 2.422 323 N HA -0.053 4.687 4.740 -0.001 0.000 0.181 323 N C 0.322 175.853 175.510 0.036 0.000 1.080 323 N CA 0.286 53.339 53.050 0.006 0.000 0.893 323 N CB 0.107 38.590 38.487 -0.007 0.000 0.973 323 N HN 0.102 nan 8.380 nan 0.000 0.456 324 F N 2.616 122.514 119.950 -0.085 0.000 2.509 324 F HA 0.162 4.688 4.527 -0.000 0.000 0.350 324 F C 0.040 175.784 175.800 -0.093 0.000 1.220 324 F CA -0.432 57.519 58.000 -0.082 0.000 1.151 324 F CB -0.075 38.876 39.000 -0.082 0.000 1.379 324 F HN -0.270 nan 8.300 nan 0.000 0.610 325 K N 6.796 126.932 120.400 -0.441 0.000 3.022 325 K HA 0.261 4.580 4.320 -0.001 0.000 0.178 325 K C -2.280 173.997 176.600 -0.538 0.000 1.089 325 K CA -1.435 54.599 56.287 -0.422 0.000 0.916 325 K CB 0.267 32.601 32.500 -0.277 0.000 1.159 325 K HN 0.384 nan 8.250 nan 0.000 0.592 326 P HA 0.025 nan 4.420 nan 0.000 0.272 326 P C -0.347 176.755 177.300 -0.329 0.000 1.230 326 P CA -0.158 62.650 63.100 -0.487 0.000 0.788 326 P CB 0.645 32.031 31.700 -0.523 0.000 0.949 327 Y N 0.000 120.209 120.300 -0.151 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758