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 2zcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMQN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC 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 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.144 0.000 1.302 2 I N 1.411 121.899 120.570 -0.136 0.000 2.707 2 I HA 0.454 4.624 4.170 -0.001 0.000 0.309 2 I C -0.192 175.866 176.117 -0.098 0.000 1.001 2 I CA -0.069 61.162 61.300 -0.114 0.000 1.129 2 I CB 1.936 39.834 38.000 -0.169 0.000 1.308 2 I HN 0.793 nan 8.210 nan 0.000 0.466 3 E N 5.077 125.236 120.200 -0.069 0.000 2.343 3 E HA 0.433 4.782 4.350 -0.001 0.000 0.269 3 E C -1.265 175.299 176.600 -0.061 0.000 1.047 3 E CA -0.215 56.155 56.400 -0.050 0.000 0.874 3 E CB 0.784 30.464 29.700 -0.033 0.000 1.033 3 E HN 0.459 nan 8.360 nan 0.000 0.409 4 I N 5.141 125.690 120.570 -0.035 0.000 2.493 4 I HA 0.122 4.292 4.170 -0.001 0.000 0.279 4 I C 0.714 176.844 176.117 0.023 0.000 1.045 4 I CA -0.688 60.601 61.300 -0.019 0.000 1.106 4 I CB 1.407 39.413 38.000 0.009 0.000 1.216 4 I HN 0.511 nan 8.210 nan 0.000 0.459 5 K N 2.500 122.911 120.400 0.018 0.000 2.062 5 K HA 0.037 4.357 4.320 -0.001 0.000 0.205 5 K C 0.141 176.785 176.600 0.074 0.000 1.051 5 K CA 1.090 57.399 56.287 0.036 0.000 0.941 5 K CB 0.098 32.611 32.500 0.021 0.000 0.719 5 K HN 0.530 nan 8.250 nan 0.000 0.440 6 D N 2.615 123.092 120.400 0.128 0.000 2.396 6 D HA 0.047 4.686 4.640 -0.001 0.000 0.225 6 D C -0.284 176.141 176.300 0.208 0.000 1.121 6 D CA -0.128 53.979 54.000 0.178 0.000 0.853 6 D CB 0.901 41.847 40.800 0.244 0.000 1.043 6 D HN -0.195 nan 8.370 nan 0.000 0.500 7 K N 3.278 123.746 120.400 0.112 0.000 2.243 7 K HA 0.016 4.336 4.320 -0.001 0.000 0.232 7 K C 1.263 177.881 176.600 0.030 0.000 1.237 7 K CA -0.201 56.136 56.287 0.082 0.000 1.161 7 K CB 0.397 32.934 32.500 0.062 0.000 1.505 7 K HN 0.329 nan 8.250 nan 0.000 0.271 8 Q N 0.395 120.177 119.800 -0.031 0.000 2.217 8 Q HA -0.136 4.203 4.340 -0.001 0.000 0.209 8 Q C 1.246 177.213 176.000 -0.055 0.000 0.988 8 Q CA 1.298 57.020 55.803 -0.135 0.000 0.878 8 Q CB -0.106 28.405 28.738 -0.378 0.000 0.909 8 Q HN 0.509 nan 8.270 nan 0.000 0.424 9 L N 1.048 122.264 121.223 -0.013 0.000 2.685 9 L HA 0.141 4.480 4.340 -0.001 0.000 0.233 9 L C 0.177 177.074 176.870 0.046 0.000 1.173 9 L CA -0.338 54.512 54.840 0.018 0.000 0.961 9 L CB -0.164 41.905 42.059 0.016 0.000 1.217 9 L HN -0.112 nan 8.230 nan 0.000 0.478 10 T N 0.670 115.248 114.554 0.040 0.000 2.928 10 T HA 0.267 4.617 4.350 -0.001 0.000 0.305 10 T C 1.338 176.069 174.700 0.052 0.000 1.035 10 T CA 0.974 63.105 62.100 0.051 0.000 1.145 10 T CB 1.178 70.071 68.868 0.041 0.000 0.963 10 T HN 0.620 nan 8.240 nan 0.000 0.545 11 G N 2.253 111.091 108.800 0.064 0.000 2.253 11 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 11 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 11 G C 0.098 175.044 174.900 0.076 0.000 0.998 11 G CA -0.274 44.862 45.100 0.060 0.000 0.621 11 G HN 0.658 nan 8.290 nan 0.000 0.524 12 L N 0.698 121.979 121.223 0.096 0.000 2.334 12 L HA 0.659 4.999 4.340 -0.001 0.000 0.277 12 L C 0.879 177.860 176.870 0.185 0.000 1.075 12 L CA -0.859 54.055 54.840 0.124 0.000 0.804 12 L CB 1.163 43.292 42.059 0.117 0.000 1.174 12 L HN 0.137 nan 8.230 nan 0.000 0.438 13 R N 2.349 122.965 120.500 0.193 0.000 2.604 13 R HA 0.660 5.000 4.340 -0.001 0.000 0.287 13 R C -1.051 175.449 176.300 0.333 0.000 0.970 13 R CA -0.476 55.755 56.100 0.218 0.000 0.946 13 R CB 1.694 32.075 30.300 0.136 0.000 1.127 13 R HN 0.446 nan 8.270 nan 0.000 0.473 14 F N 0.008 120.016 119.950 0.097 0.000 2.599 14 F HA 0.625 5.152 4.527 -0.001 0.000 0.311 14 F C -1.303 174.488 175.800 -0.014 0.000 1.076 14 F CA -1.501 56.547 58.000 0.080 0.000 0.937 14 F CB 1.109 40.159 39.000 0.083 0.000 1.282 14 F HN 0.096 nan 8.300 nan 0.000 0.460 15 I N 2.045 122.573 120.570 -0.070 0.000 2.412 15 I HA 0.273 4.443 4.170 -0.001 0.000 0.296 15 I C -0.872 175.197 176.117 -0.080 0.000 0.987 15 I CA -0.413 60.743 61.300 -0.241 0.000 1.180 15 I CB 1.394 39.099 38.000 -0.491 0.000 1.340 15 I HN 0.656 nan 8.210 nan 0.000 0.455 16 D N 6.944 127.239 120.400 -0.175 0.000 2.477 16 D HA 0.413 5.053 4.640 -0.001 0.000 0.239 16 D C -0.585 175.555 176.300 -0.268 0.000 1.102 16 D CA -0.223 53.711 54.000 -0.110 0.000 0.901 16 D CB 0.341 41.130 40.800 -0.018 0.000 1.026 16 D HN 0.286 nan 8.370 nan 0.000 0.515 17 L N 2.662 123.725 121.223 -0.267 0.000 2.399 17 L HA 0.379 4.719 4.340 -0.001 0.000 0.265 17 L C 0.484 177.194 176.870 -0.267 0.000 1.089 17 L CA -1.061 53.541 54.840 -0.397 0.000 0.802 17 L CB 0.506 42.317 42.059 -0.412 0.000 1.180 17 L HN 0.337 nan 8.230 nan 0.000 0.454 18 F N 0.284 120.135 119.950 -0.164 0.000 3.048 18 F HA -0.315 4.212 4.527 -0.001 0.000 0.269 18 F C 1.617 177.379 175.800 -0.064 0.000 0.960 18 F CA 0.585 58.521 58.000 -0.106 0.000 0.909 18 F CB -1.938 37.026 39.000 -0.059 0.000 0.837 18 F HN 0.610 nan 8.300 nan 0.000 0.768 19 A N 0.132 122.929 122.820 -0.039 0.000 1.927 19 A HA 0.136 4.455 4.320 -0.001 0.000 0.220 19 A C 2.623 180.321 177.584 0.189 0.000 1.185 19 A CA 2.568 54.622 52.037 0.029 0.000 0.639 19 A CB -1.118 17.727 19.000 -0.258 0.000 0.820 19 A HN 1.829 nan 8.150 nan 0.000 0.451 20 G N -1.081 107.806 108.800 0.146 0.000 2.634 20 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.318 20 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.318 20 G C 0.905 175.990 174.900 0.309 0.000 1.207 20 G CA 0.723 45.940 45.100 0.195 0.000 0.987 20 G HN 0.800 nan 8.290 nan 0.000 0.547 21 L N 2.262 123.656 121.223 0.285 0.000 2.492 21 L HA 0.382 4.722 4.340 -0.001 0.000 0.223 21 L C 2.234 179.458 176.870 0.590 0.000 1.132 21 L CA 1.001 56.044 54.840 0.338 0.000 0.850 21 L CB -0.218 41.839 42.059 -0.003 0.000 0.966 21 L HN 1.871 nan 8.230 nan 0.000 0.454 22 G N -0.491 108.679 108.800 0.617 0.000 2.132 22 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.228 22 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.228 22 G C 0.896 176.049 174.900 0.422 0.000 1.000 22 G CA 0.127 45.613 45.100 0.644 0.000 0.693 22 G HN 0.421 nan 8.290 nan 0.000 0.515 23 G N -0.026 108.973 108.800 0.331 0.000 2.469 23 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.220 23 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.220 23 G C 1.454 176.329 174.900 -0.040 0.000 1.136 23 G CA 1.597 46.728 45.100 0.052 0.000 0.759 23 G HN 0.502 nan 8.290 nan 0.000 0.562 24 F N 0.389 120.348 119.950 0.014 0.000 2.146 24 F HA 0.078 4.605 4.527 -0.001 0.000 0.298 24 F C 2.781 178.550 175.800 -0.051 0.000 1.096 24 F CA 1.463 59.423 58.000 -0.068 0.000 1.275 24 F CB -0.177 38.784 39.000 -0.065 0.000 1.008 24 F HN 0.000 nan 8.300 nan 0.000 0.480 25 R N 0.642 121.312 120.500 0.283 0.000 2.083 25 R HA -0.184 4.156 4.340 -0.001 0.000 0.237 25 R C 2.232 178.598 176.300 0.110 0.000 1.137 25 R CA 1.556 57.806 56.100 0.250 0.000 0.951 25 R CB -0.652 29.600 30.300 -0.080 0.000 0.851 25 R HN 0.307 nan 8.270 nan 0.000 0.434 26 L N 0.176 121.474 121.223 0.125 0.000 2.043 26 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 26 L C 2.715 179.560 176.870 -0.041 0.000 1.075 26 L CA 1.534 56.422 54.840 0.079 0.000 0.752 26 L CB -0.577 41.474 42.059 -0.013 0.000 0.891 26 L HN 0.356 nan 8.230 nan 0.000 0.432 27 A N -0.022 122.725 122.820 -0.121 0.000 1.855 27 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 27 A C 2.200 179.700 177.584 -0.141 0.000 1.191 27 A CA 1.288 53.228 52.037 -0.162 0.000 0.613 27 A CB -0.599 18.259 19.000 -0.237 0.000 0.829 27 A HN 0.339 nan 8.150 nan 0.000 0.442 28 L N -0.803 120.277 121.223 -0.238 0.000 2.072 28 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 28 L C 2.496 179.256 176.870 -0.183 0.000 1.079 28 L CA 1.448 56.080 54.840 -0.348 0.000 0.752 28 L CB -0.922 40.544 42.059 -0.988 0.000 0.906 28 L HN 0.484 nan 8.230 nan 0.000 0.436 29 E N 0.409 120.568 120.200 -0.069 0.000 2.204 29 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 29 E C 2.222 178.855 176.600 0.056 0.000 0.990 29 E CA 1.517 57.970 56.400 0.089 0.000 0.821 29 E CB -0.029 29.772 29.700 0.168 0.000 0.750 29 E HN 0.514 nan 8.360 nan 0.000 0.477 30 S N -0.382 115.328 115.700 0.017 0.000 2.481 30 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 30 S C 1.821 176.437 174.600 0.026 0.000 0.996 30 S CA 0.431 58.640 58.200 0.015 0.000 0.942 30 S CB -0.059 63.127 63.200 -0.022 0.000 0.768 30 S HN 0.233 nan 8.310 nan 0.000 0.520 31 C N 1.081 120.394 119.300 0.022 0.000 2.855 31 C HA 0.659 5.119 4.460 -0.001 0.000 0.279 31 C C 1.995 177.014 174.990 0.049 0.000 1.270 31 C CA -0.157 58.891 59.018 0.050 0.000 1.702 31 C CB -1.002 26.762 27.740 0.041 0.000 1.949 31 C HN 0.862 nan 8.230 nan 0.000 0.618 32 G N 0.636 109.469 108.800 0.055 0.000 2.194 32 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.236 32 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.236 32 G C 0.296 175.253 174.900 0.095 0.000 0.987 32 G CA 0.206 45.348 45.100 0.070 0.000 0.635 32 G HN 0.853 nan 8.290 nan 0.000 0.520 33 A N -0.016 122.861 122.820 0.095 0.000 2.386 33 A HA 0.592 4.912 4.320 -0.001 0.000 0.246 33 A C 0.457 178.246 177.584 0.341 0.000 1.089 33 A CA 0.928 53.075 52.037 0.185 0.000 0.790 33 A CB 0.430 19.465 19.000 0.057 0.000 1.042 33 A HN 0.721 nan 8.150 nan 0.000 0.497 34 E N 0.247 120.704 120.200 0.427 0.000 2.218 34 E HA 0.341 4.691 4.350 -0.001 0.000 0.263 34 E C -1.265 175.311 176.600 -0.040 0.000 0.879 34 E CA -0.615 55.935 56.400 0.249 0.000 0.762 34 E CB 1.356 31.127 29.700 0.119 0.000 1.166 34 E HN 0.747 nan 8.360 nan 0.000 0.415 35 C N 5.298 124.344 119.300 -0.423 0.000 2.629 35 C HA 0.215 4.674 4.460 -0.001 0.000 0.410 35 C C 1.548 176.262 174.990 -0.461 0.000 1.339 35 C CA -0.127 58.228 59.018 -1.105 0.000 1.810 35 C CB -0.796 26.399 27.740 -0.909 0.000 2.549 35 C HN 0.658 nan 8.230 nan 0.000 0.589 36 V N 3.693 123.378 119.914 -0.381 0.000 3.635 36 V HA 0.364 4.484 4.120 -0.001 0.000 0.266 36 V C -0.060 176.016 176.094 -0.029 0.000 1.316 36 V CA 0.160 62.380 62.300 -0.135 0.000 1.060 36 V CB -0.873 30.919 31.823 -0.051 0.000 0.820 36 V HN 0.838 nan 8.190 nan 0.000 0.447 37 Y N 0.928 121.061 120.300 -0.278 0.000 2.565 37 Y HA 0.668 5.218 4.550 -0.001 0.000 0.330 37 Y C -0.949 174.798 175.900 -0.256 0.000 1.150 37 Y CA -0.387 57.578 58.100 -0.224 0.000 1.055 37 Y CB 1.829 40.164 38.460 -0.208 0.000 1.337 37 Y HN 0.215 nan 8.280 nan 0.000 0.457 38 S N 4.900 120.039 115.700 -0.935 0.000 2.564 38 S HA 0.645 5.114 4.470 -0.001 0.000 0.274 38 S C -1.886 172.057 174.600 -1.095 0.000 1.124 38 S CA -0.907 56.793 58.200 -0.834 0.000 0.869 38 S CB 2.306 65.179 63.200 -0.544 0.000 1.105 38 S HN 0.789 nan 8.310 nan 0.000 0.472 39 N N 0.685 118.902 118.700 -0.805 0.000 2.425 39 N HA 0.475 5.214 4.740 -0.001 0.000 0.289 39 N C -2.103 173.141 175.510 -0.443 0.000 1.074 39 N CA -0.050 52.630 53.050 -0.617 0.000 0.905 39 N CB 2.275 40.420 38.487 -0.570 0.000 1.586 39 N HN 0.864 nan 8.380 nan 0.000 0.490 40 E N 3.451 123.480 120.200 -0.285 0.000 2.415 40 E HA 0.184 4.533 4.350 -0.001 0.000 0.302 40 E C -0.261 176.394 176.600 0.091 0.000 0.907 40 E CA -0.620 55.719 56.400 -0.102 0.000 0.798 40 E CB -0.056 29.564 29.700 -0.133 0.000 1.315 40 E HN 0.522 nan 8.360 nan 0.000 0.396 41 W N 4.482 125.752 121.300 -0.049 0.000 3.139 41 W HA 0.345 5.004 4.660 -0.000 0.000 0.260 41 W C -0.126 176.386 176.519 -0.012 0.000 1.312 41 W CA -0.147 57.182 57.345 -0.028 0.000 1.606 41 W CB -0.325 29.136 29.460 0.002 0.000 1.118 41 W HN 0.469 nan 8.180 nan 0.000 0.675 42 D N 2.643 123.234 120.400 0.319 0.000 2.348 42 D HA -0.034 4.606 4.640 -0.001 0.000 0.253 42 D C 1.257 177.553 176.300 -0.007 0.000 1.161 42 D CA 0.146 54.181 54.000 0.059 0.000 0.876 42 D CB 1.518 42.419 40.800 0.169 0.000 1.160 42 D HN 0.070 nan 8.370 nan 0.000 0.459 43 K N 3.542 123.846 120.400 -0.160 0.000 2.032 43 K HA -0.248 4.072 4.320 -0.001 0.000 0.209 43 K C 1.305 177.818 176.600 -0.145 0.000 1.048 43 K CA 1.490 57.647 56.287 -0.218 0.000 0.927 43 K CB -0.104 32.146 32.500 -0.416 0.000 0.712 43 K HN 0.485 nan 8.250 nan 0.000 0.441 44 Y N 0.418 120.714 120.300 -0.008 0.000 2.181 44 Y HA -0.099 4.451 4.550 -0.001 0.000 0.288 44 Y C 2.494 178.416 175.900 0.038 0.000 1.146 44 Y CA 1.091 59.165 58.100 -0.044 0.000 1.164 44 Y CB -0.811 37.480 38.460 -0.282 0.000 0.982 44 Y HN 0.213 nan 8.280 nan 0.000 0.515 45 A N -0.039 122.891 122.820 0.184 0.000 1.902 45 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 45 A C 2.140 179.852 177.584 0.213 0.000 1.181 45 A CA 1.852 53.996 52.037 0.178 0.000 0.623 45 A CB -0.780 18.313 19.000 0.155 0.000 0.818 45 A HN 0.536 nan 8.150 nan 0.000 0.443 46 Q N -0.481 119.410 119.800 0.152 0.000 2.096 46 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 46 Q C 2.012 178.126 176.000 0.191 0.000 0.982 46 Q CA 1.867 57.753 55.803 0.139 0.000 0.850 46 Q CB -0.206 28.568 28.738 0.061 0.000 0.901 46 Q HN 0.800 nan 8.270 nan 0.000 0.422 47 E N -0.274 120.038 120.200 0.187 0.000 2.077 47 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 47 E C 2.066 178.755 176.600 0.149 0.000 0.989 47 E CA 1.564 58.062 56.400 0.164 0.000 0.800 47 E CB -0.019 29.802 29.700 0.203 0.000 0.746 47 E HN 0.180 nan 8.360 nan 0.000 0.452 48 V N 0.607 120.662 119.914 0.234 0.000 2.358 48 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 48 V C 2.077 178.248 176.094 0.128 0.000 1.047 48 V CA 1.737 64.126 62.300 0.148 0.000 1.035 48 V CB -0.766 31.188 31.823 0.218 0.000 0.658 48 V HN 0.237 nan 8.190 nan 0.000 0.452 49 Y N 1.180 121.565 120.300 0.141 0.000 2.128 49 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 49 Y C 2.756 178.750 175.900 0.156 0.000 1.154 49 Y CA 2.432 60.670 58.100 0.230 0.000 1.149 49 Y CB -0.120 38.484 38.460 0.240 0.000 0.976 49 Y HN 0.347 nan 8.280 nan 0.000 0.505 50 E N -0.154 120.208 120.200 0.270 0.000 2.051 50 E HA -0.296 4.053 4.350 -0.001 0.000 0.192 50 E C 2.300 178.891 176.600 -0.015 0.000 0.991 50 E CA 1.503 57.988 56.400 0.142 0.000 0.799 50 E CB -0.377 29.396 29.700 0.121 0.000 0.748 50 E HN 0.534 nan 8.360 nan 0.000 0.449 51 M N 0.280 119.845 119.600 -0.058 0.000 2.521 51 M HA -0.148 4.332 4.480 -0.001 0.000 0.260 51 M C 0.606 176.733 176.300 -0.287 0.000 1.068 51 M CA 1.193 56.403 55.300 -0.150 0.000 1.060 51 M CB 0.129 32.634 32.600 -0.158 0.000 1.398 51 M HN 0.106 nan 8.290 nan 0.000 0.473 52 N N -1.884 116.578 118.700 -0.398 0.000 2.168 52 N HA 0.111 4.851 4.740 -0.001 0.000 0.216 52 N C -0.060 174.910 175.510 -0.901 0.000 1.259 52 N CA 0.343 52.951 53.050 -0.736 0.000 0.902 52 N CB 0.802 38.627 38.487 -1.102 0.000 1.079 52 N HN 0.275 nan 8.380 nan 0.000 0.507 53 F N -0.390 119.443 119.950 -0.194 0.000 2.856 53 F HA 0.346 4.872 4.527 -0.001 0.000 0.338 53 F C 1.658 177.422 175.800 -0.060 0.000 1.100 53 F CA 0.206 58.108 58.000 -0.164 0.000 1.150 53 F CB 0.614 39.409 39.000 -0.343 0.000 1.101 53 F HN 0.003 nan 8.300 nan 0.000 0.548 54 G N 0.658 109.505 108.800 0.080 0.000 2.347 54 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.247 54 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.247 54 G C 0.403 175.368 174.900 0.108 0.000 1.037 54 G CA 0.493 45.637 45.100 0.073 0.000 0.622 54 G HN 0.464 nan 8.290 nan 0.000 0.521 55 E N 0.277 120.584 120.200 0.179 0.000 2.232 55 E HA 0.717 5.066 4.350 -0.001 0.000 0.265 55 E C -0.425 176.317 176.600 0.236 0.000 1.001 55 E CA -1.067 55.438 56.400 0.174 0.000 0.870 55 E CB 1.772 31.569 29.700 0.162 0.000 1.175 55 E HN 0.237 nan 8.360 nan 0.000 0.407 56 K N 2.085 122.566 120.400 0.135 0.000 2.244 56 K HA 0.376 4.695 4.320 -0.001 0.000 0.260 56 K C -2.530 174.063 176.600 -0.012 0.000 0.951 56 K CA -2.152 54.194 56.287 0.098 0.000 0.826 56 K CB 1.345 33.879 32.500 0.057 0.000 1.108 56 K HN 0.319 nan 8.250 nan 0.000 0.433 57 P HA -0.011 nan 4.420 nan 0.000 0.272 57 P C -1.051 176.143 177.300 -0.175 0.000 1.240 57 P CA -0.290 62.633 63.100 -0.294 0.000 0.791 57 P CB 0.601 32.014 31.700 -0.480 0.000 0.978 58 E N 0.219 120.289 120.200 -0.217 0.000 2.373 58 E HA 0.370 4.720 4.350 -0.001 0.000 0.263 58 E C 0.628 177.195 176.600 -0.054 0.000 1.073 58 E CA -0.585 55.764 56.400 -0.084 0.000 0.894 58 E CB 0.314 30.013 29.700 -0.002 0.000 1.008 58 E HN 0.501 nan 8.360 nan 0.000 0.420 59 G N 1.791 110.604 108.800 0.022 0.000 2.486 59 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.272 59 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.272 59 G C -0.329 174.635 174.900 0.107 0.000 1.426 59 G CA -0.246 44.914 45.100 0.099 0.000 1.058 59 G HN 0.777 nan 8.290 nan 0.000 0.531 60 D N -0.527 120.022 120.400 0.247 0.000 3.659 60 D HA -0.142 4.498 4.640 -0.001 0.000 0.218 60 D C 1.444 177.737 176.300 -0.013 0.000 1.220 60 D CA -0.033 54.078 54.000 0.184 0.000 0.803 60 D CB 0.205 41.206 40.800 0.335 0.000 1.180 60 D HN 0.151 nan 8.370 nan 0.000 0.610 61 I N 4.122 124.591 120.570 -0.169 0.000 2.226 61 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 61 I C 2.523 178.582 176.117 -0.097 0.000 1.100 61 I CA 1.978 63.173 61.300 -0.176 0.000 1.374 61 I CB -0.484 37.301 38.000 -0.359 0.000 1.057 61 I HN 0.636 nan 8.210 nan 0.000 0.413 62 T N -0.885 113.620 114.554 -0.083 0.000 3.118 62 T HA -0.230 4.120 4.350 -0.001 0.000 0.269 62 T C 1.284 175.984 174.700 0.001 0.000 1.166 62 T CA 1.377 63.463 62.100 -0.024 0.000 1.073 62 T CB -0.621 68.249 68.868 0.003 0.000 0.884 62 T HN 0.746 nan 8.240 nan 0.000 0.550 63 Q N -0.281 119.522 119.800 0.006 0.000 2.112 63 Q HA 0.457 4.797 4.340 -0.001 0.000 0.222 63 Q C -0.648 175.356 176.000 0.006 0.000 0.798 63 Q CA -0.494 55.320 55.803 0.018 0.000 1.060 63 Q CB 0.699 29.464 28.738 0.045 0.000 1.184 63 Q HN 0.343 nan 8.270 nan 0.000 0.475 64 V N 2.086 121.994 119.914 -0.011 0.000 2.539 64 V HA 0.222 4.342 4.120 -0.001 0.000 0.292 64 V C -0.010 176.061 176.094 -0.037 0.000 1.045 64 V CA -0.863 61.427 62.300 -0.017 0.000 0.945 64 V CB 1.627 33.446 31.823 -0.008 0.000 0.993 64 V HN 0.399 nan 8.190 nan 0.000 0.464 65 N N 3.885 122.559 118.700 -0.045 0.000 2.401 65 N HA 0.038 4.778 4.740 -0.001 0.000 0.255 65 N C 1.386 176.848 175.510 -0.080 0.000 1.110 65 N CA -0.196 52.822 53.050 -0.053 0.000 0.949 65 N CB 1.165 39.624 38.487 -0.046 0.000 1.110 65 N HN 0.827 nan 8.380 nan 0.000 0.490 66 E N 4.620 124.776 120.200 -0.072 0.000 2.114 66 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 66 E C 0.531 177.077 176.600 -0.089 0.000 1.008 66 E CA 1.486 57.836 56.400 -0.082 0.000 0.810 66 E CB -0.271 29.395 29.700 -0.058 0.000 0.739 66 E HN 0.587 nan 8.360 nan 0.000 0.456 67 K N 0.216 120.573 120.400 -0.071 0.000 2.442 67 K HA -0.040 4.280 4.320 -0.001 0.000 0.199 67 K C 2.006 178.554 176.600 -0.087 0.000 1.044 67 K CA 1.367 57.614 56.287 -0.066 0.000 0.941 67 K CB -0.136 32.334 32.500 -0.049 0.000 0.759 67 K HN 0.155 nan 8.250 nan 0.000 0.472 68 T N 0.969 115.454 114.554 -0.116 0.000 2.978 68 T HA 0.032 4.382 4.350 -0.001 0.000 0.262 68 T C 0.551 175.102 174.700 -0.248 0.000 1.063 68 T CA 0.177 62.188 62.100 -0.149 0.000 1.140 68 T CB 0.030 68.814 68.868 -0.139 0.000 0.886 68 T HN -0.050 nan 8.240 nan 0.000 0.470 69 I N 2.922 123.302 120.570 -0.316 0.000 2.752 69 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 69 I C -2.144 173.832 176.117 -0.235 0.000 1.197 69 I CA -2.370 58.647 61.300 -0.471 0.000 1.432 69 I CB 0.033 37.815 38.000 -0.362 0.000 1.359 69 I HN -0.007 nan 8.210 nan 0.000 0.571 70 P HA 0.054 nan 4.420 nan 0.000 0.269 70 P C -0.992 176.344 177.300 0.060 0.000 1.215 70 P CA -0.286 62.775 63.100 -0.065 0.000 0.780 70 P CB 0.385 32.055 31.700 -0.049 0.000 0.898 71 D N 1.280 121.703 120.400 0.038 0.000 2.423 71 D HA 0.140 4.780 4.640 -0.001 0.000 0.238 71 D C 0.289 176.661 176.300 0.120 0.000 1.142 71 D CA 0.851 54.868 54.000 0.029 0.000 0.884 71 D CB -0.055 40.739 40.800 -0.009 0.000 1.199 71 D HN 0.595 nan 8.370 nan 0.000 0.438 72 H N -2.758 116.321 119.070 0.014 0.000 3.037 72 H HA 0.368 4.923 4.556 -0.000 0.000 0.355 72 H C -0.698 174.673 175.328 0.073 0.000 1.263 72 H CA -0.817 55.259 56.048 0.046 0.000 1.129 72 H CB 1.196 30.988 29.762 0.051 0.000 1.861 72 H HN 0.019 nan 8.280 nan 0.000 0.546 73 D N 0.921 121.428 120.400 0.179 0.000 2.338 73 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 73 D C 0.223 176.636 176.300 0.189 0.000 0.997 73 D CA 0.893 54.970 54.000 0.129 0.000 0.880 73 D CB 1.315 42.190 40.800 0.126 0.000 0.980 73 D HN 0.394 nan 8.370 nan 0.000 0.509 74 I N 1.609 122.368 120.570 0.315 0.000 2.512 74 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 74 I C -0.856 175.483 176.117 0.370 0.000 1.069 74 I CA -0.731 60.744 61.300 0.290 0.000 1.056 74 I CB 3.003 41.139 38.000 0.226 0.000 1.229 74 I HN -0.200 nan 8.210 nan 0.000 0.429 75 L N 6.302 127.704 121.223 0.297 0.000 2.264 75 L HA 0.544 4.884 4.340 -0.001 0.000 0.289 75 L C -0.752 176.169 176.870 0.085 0.000 1.044 75 L CA -0.085 54.859 54.840 0.174 0.000 0.807 75 L CB 0.728 42.907 42.059 0.201 0.000 1.192 75 L HN 0.698 nan 8.230 nan 0.000 0.425 76 C N 4.660 123.940 119.300 -0.034 0.000 2.376 76 C HA 0.921 5.380 4.460 -0.001 0.000 0.335 76 C C 0.212 174.911 174.990 -0.485 0.000 1.229 76 C CA -0.531 58.276 59.018 -0.351 0.000 1.867 76 C CB 0.668 28.146 27.740 -0.436 0.000 2.319 76 C HN 0.925 nan 8.230 nan 0.000 0.515 77 A N 1.645 124.080 122.820 -0.641 0.000 2.500 77 A HA 0.663 4.982 4.320 -0.001 0.000 0.288 77 A C -0.419 177.079 177.584 -0.143 0.000 1.045 77 A CA -0.064 51.838 52.037 -0.225 0.000 0.830 77 A CB 0.381 19.464 19.000 0.139 0.000 1.337 77 A HN 1.228 nan 8.150 nan 0.000 0.400 78 G N 2.589 111.342 108.800 -0.079 0.000 3.102 78 G HA2 0.564 4.524 3.960 -0.001 0.000 0.345 78 G HA3 0.564 4.524 3.960 -0.001 0.000 0.345 78 G C -0.100 174.737 174.900 -0.105 0.000 1.200 78 G CA -0.477 44.614 45.100 -0.016 0.000 1.163 78 G HN 1.037 nan 8.290 nan 0.000 0.465 79 F N 1.715 121.442 119.950 -0.371 0.000 2.399 79 F HA 0.671 5.197 4.527 -0.001 0.000 0.313 79 F C -2.207 173.315 175.800 -0.463 0.000 1.202 79 F CA -3.643 53.885 58.000 -0.787 0.000 1.192 79 F CB -0.679 37.817 39.000 -0.840 0.000 1.256 79 F HN 0.075 nan 8.300 nan 0.000 0.558 80 P HA -0.049 nan 4.420 nan 0.000 0.266 80 P C 0.267 177.541 177.300 -0.044 0.000 1.180 80 P CA 0.357 63.395 63.100 -0.102 0.000 0.765 80 P CB 0.312 32.007 31.700 -0.009 0.000 0.806 81 C N 0.589 119.896 119.300 0.011 0.000 3.580 81 C HA 0.186 4.645 4.460 -0.001 0.000 0.337 81 C C 1.878 176.926 174.990 0.097 0.000 1.412 81 C CA 0.064 59.134 59.018 0.087 0.000 1.797 81 C CB -1.039 26.684 27.740 -0.028 0.000 2.470 81 C HN 0.422 nan 8.230 nan 0.000 0.691 82 Q N 3.075 122.902 119.800 0.045 0.000 2.133 82 Q HA -0.075 4.265 4.340 -0.001 0.000 0.208 82 Q C 2.288 178.209 176.000 -0.130 0.000 0.991 82 Q CA 2.589 58.380 55.803 -0.019 0.000 0.867 82 Q CB -0.542 28.166 28.738 -0.049 0.000 0.911 82 Q HN 0.822 nan 8.270 nan 0.000 0.417 83 A N -1.234 121.415 122.820 -0.285 0.000 2.239 83 A HA 0.059 4.378 4.320 -0.001 0.000 0.209 83 A C 0.769 177.747 177.584 -1.011 0.000 1.171 83 A CA 0.630 52.274 52.037 -0.655 0.000 0.768 83 A CB -0.233 18.237 19.000 -0.883 0.000 0.790 83 A HN 0.421 nan 8.150 nan 0.000 0.478 84 F N -2.202 117.638 119.950 -0.184 0.000 2.925 84 F HA 0.260 4.787 4.527 -0.000 0.000 0.359 84 F C 1.110 176.857 175.800 -0.087 0.000 1.038 84 F CA -0.101 57.736 58.000 -0.272 0.000 1.130 84 F CB -0.097 38.782 39.000 -0.201 0.000 1.093 84 F HN 0.035 nan 8.300 nan 0.000 0.561 85 S N 1.647 117.413 115.700 0.111 0.000 2.573 85 S HA 0.084 4.554 4.470 -0.001 0.000 0.277 85 S C 1.496 176.138 174.600 0.071 0.000 1.346 85 S CA -0.349 57.901 58.200 0.083 0.000 1.034 85 S CB 0.530 63.765 63.200 0.058 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 I N 3.525 124.134 120.570 0.064 0.000 2.567 86 I HA -0.084 4.085 4.170 -0.001 0.000 0.257 86 I C 2.120 178.263 176.117 0.042 0.000 1.184 86 I CA 1.364 62.697 61.300 0.055 0.000 1.451 86 I CB -0.209 37.818 38.000 0.045 0.000 1.089 86 I HN 0.691 nan 8.210 nan 0.000 0.441 87 S N -0.118 115.606 115.700 0.040 0.000 2.528 87 S HA 0.169 4.638 4.470 -0.001 0.000 0.219 87 S C 1.004 175.619 174.600 0.025 0.000 0.985 87 S CA 0.379 58.600 58.200 0.036 0.000 0.914 87 S CB -0.305 62.921 63.200 0.044 0.000 0.776 87 S HN 0.575 nan 8.310 nan 0.000 0.526 88 G N 0.418 109.229 108.800 0.018 0.000 2.702 88 G HA2 0.375 4.335 3.960 -0.001 0.000 0.254 88 G HA3 0.375 4.335 3.960 -0.001 0.000 0.254 88 G C 0.145 175.039 174.900 -0.010 0.000 1.380 88 G CA -0.525 44.571 45.100 -0.007 0.000 1.042 88 G HN 0.300 nan 8.290 nan 0.000 0.557 89 K N -0.440 119.941 120.400 -0.033 0.000 2.459 89 K HA 0.078 4.398 4.320 -0.001 0.000 0.193 89 K C 0.556 177.147 176.600 -0.016 0.000 1.030 89 K CA 0.177 56.448 56.287 -0.025 0.000 1.026 89 K CB 0.186 32.663 32.500 -0.038 0.000 0.809 89 K HN 0.492 nan 8.250 nan 0.000 0.504 90 Q N 0.239 120.022 119.800 -0.029 0.000 2.457 90 Q HA -0.220 4.119 4.340 -0.001 0.000 0.283 90 Q C 0.263 176.291 176.000 0.046 0.000 1.234 90 Q CA 0.258 56.080 55.803 0.031 0.000 0.877 90 Q CB -0.499 28.336 28.738 0.161 0.000 1.250 90 Q HN 0.085 nan 8.270 nan 0.000 0.481 91 K N -0.431 119.911 120.400 -0.097 0.000 2.504 91 K HA -0.001 4.319 4.320 -0.001 0.000 0.195 91 K C 1.359 177.885 176.600 -0.123 0.000 1.036 91 K CA 1.134 57.376 56.287 -0.074 0.000 0.984 91 K CB -0.347 32.103 32.500 -0.084 0.000 0.788 91 K HN 0.583 nan 8.250 nan 0.000 0.488 92 G N 1.460 110.013 108.800 -0.411 0.000 2.581 92 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.291 92 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.291 92 G C 0.711 175.379 174.900 -0.387 0.000 1.277 92 G CA 0.421 45.133 45.100 -0.648 0.000 0.959 92 G HN 0.166 nan 8.290 nan 0.000 0.554 93 F N 1.410 121.452 119.950 0.153 0.000 2.449 93 F HA 0.060 4.586 4.527 -0.001 0.000 0.299 93 F C 2.631 178.507 175.800 0.128 0.000 1.092 93 F CA 1.948 60.084 58.000 0.228 0.000 1.446 93 F CB -0.435 38.775 39.000 0.349 0.000 1.084 93 F HN 0.526 nan 8.300 nan 0.000 0.567 94 E N -0.717 119.601 120.200 0.196 0.000 2.285 94 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 94 E C 0.805 177.445 176.600 0.066 0.000 0.997 94 E CA 0.340 56.814 56.400 0.124 0.000 0.845 94 E CB -0.050 29.701 29.700 0.086 0.000 0.782 94 E HN 0.197 nan 8.360 nan 0.000 0.491 95 D N 0.046 120.451 120.400 0.009 0.000 2.304 95 D HA -0.022 4.618 4.640 -0.001 0.000 0.250 95 D C 1.099 177.422 176.300 0.038 0.000 1.107 95 D CA 0.168 54.154 54.000 -0.023 0.000 0.885 95 D CB 1.388 42.106 40.800 -0.136 0.000 1.192 95 D HN 0.044 nan 8.370 nan 0.000 0.436 96 S N 4.147 119.879 115.700 0.054 0.000 2.400 96 S HA -0.206 4.263 4.470 -0.001 0.000 0.232 96 S C 1.434 176.100 174.600 0.111 0.000 1.025 96 S CA 0.748 59.005 58.200 0.095 0.000 0.993 96 S CB -0.104 63.154 63.200 0.097 0.000 0.808 96 S HN 0.551 nan 8.310 nan 0.000 0.478 97 R N 1.134 121.682 120.500 0.079 0.000 2.325 97 R HA 0.324 4.664 4.340 -0.001 0.000 0.214 97 R C 1.793 178.145 176.300 0.087 0.000 0.961 97 R CA 0.554 56.708 56.100 0.090 0.000 1.086 97 R CB -0.397 29.950 30.300 0.079 0.000 1.037 97 R HN 0.539 nan 8.270 nan 0.000 0.493 98 G N -0.397 108.457 108.800 0.090 0.000 3.159 98 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.232 98 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.232 98 G C 1.049 176.239 174.900 0.483 0.000 1.116 98 G CA 0.199 45.388 45.100 0.147 0.000 0.767 98 G HN 0.368 nan 8.290 nan 0.000 0.547 99 T N -1.058 113.743 114.554 0.410 0.000 3.086 99 T HA 0.209 4.559 4.350 -0.001 0.000 0.250 99 T C 2.033 176.911 174.700 0.298 0.000 1.074 99 T CA -0.275 62.134 62.100 0.514 0.000 0.988 99 T CB 0.007 69.147 68.868 0.454 0.000 0.988 99 T HN -0.051 nan 8.240 nan 0.000 0.530 100 L N 0.557 121.893 121.223 0.188 0.000 2.129 100 L HA -0.001 4.339 4.340 -0.001 0.000 0.212 100 L C 2.119 178.930 176.870 -0.098 0.000 1.087 100 L CA 1.536 56.425 54.840 0.082 0.000 0.757 100 L CB -1.657 40.399 42.059 -0.004 0.000 0.896 100 L HN 0.372 nan 8.230 nan 0.000 0.434 101 F N 0.880 120.541 119.950 -0.483 0.000 2.120 101 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 101 F C 2.239 177.697 175.800 -0.570 0.000 1.095 101 F CA 1.389 58.884 58.000 -0.842 0.000 1.249 101 F CB -0.589 37.807 39.000 -1.006 0.000 0.995 101 F HN -0.024 nan 8.300 nan 0.000 0.480 102 F N 0.814 120.540 119.950 -0.374 0.000 2.269 102 F HA -0.151 4.376 4.527 -0.001 0.000 0.301 102 F C 2.417 178.021 175.800 -0.327 0.000 1.082 102 F CA 1.260 58.995 58.000 -0.443 0.000 1.360 102 F CB -1.139 37.740 39.000 -0.203 0.000 1.041 102 F HN 0.057 nan 8.300 nan 0.000 0.512 103 D N 0.462 120.803 120.400 -0.098 0.000 2.144 103 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 103 D C 2.459 178.673 176.300 -0.142 0.000 0.984 103 D CA 1.273 55.235 54.000 -0.063 0.000 0.834 103 D CB -0.163 40.644 40.800 0.011 0.000 0.955 103 D HN 0.275 nan 8.370 nan 0.000 0.465 104 I N 1.535 121.964 120.570 -0.235 0.000 2.142 104 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 104 I C 2.709 178.642 176.117 -0.306 0.000 1.078 104 I CA 0.938 62.093 61.300 -0.240 0.000 1.343 104 I CB -0.359 37.475 38.000 -0.276 0.000 1.046 104 I HN -0.100 nan 8.210 nan 0.000 0.405 105 A N 0.946 123.448 122.820 -0.530 0.000 1.948 105 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 105 A C 2.442 179.913 177.584 -0.188 0.000 1.177 105 A CA 2.245 54.041 52.037 -0.402 0.000 0.636 105 A CB -0.788 17.931 19.000 -0.469 0.000 0.815 105 A HN 0.436 nan 8.150 nan 0.000 0.449 106 R N -0.547 119.864 120.500 -0.148 0.000 2.075 106 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 106 R C 1.823 178.081 176.300 -0.070 0.000 1.126 106 R CA 1.526 57.576 56.100 -0.084 0.000 0.963 106 R CB -0.265 29.997 30.300 -0.064 0.000 0.858 106 R HN 0.434 nan 8.270 nan 0.000 0.435 107 I N 0.772 121.295 120.570 -0.079 0.000 2.226 107 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 107 I C 2.347 178.454 176.117 -0.016 0.000 1.100 107 I CA 1.043 62.318 61.300 -0.042 0.000 1.374 107 I CB -0.858 37.121 38.000 -0.035 0.000 1.057 107 I HN 0.092 nan 8.210 nan 0.000 0.413 108 V N 0.820 120.706 119.914 -0.048 0.000 2.343 108 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 108 V C 2.740 178.842 176.094 0.014 0.000 1.051 108 V CA 1.698 63.978 62.300 -0.034 0.000 1.036 108 V CB -0.796 30.941 31.823 -0.143 0.000 0.654 108 V HN 0.372 nan 8.190 nan 0.000 0.451 109 R N -0.354 120.143 120.500 -0.004 0.000 2.091 109 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 109 R C 2.417 178.724 176.300 0.011 0.000 1.136 109 R CA 1.686 57.797 56.100 0.019 0.000 0.959 109 R CB -0.123 30.174 30.300 -0.005 0.000 0.856 109 R HN 0.449 nan 8.270 nan 0.000 0.437 110 E N 0.468 120.664 120.200 -0.008 0.000 2.008 110 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 110 E C 1.751 178.339 176.600 -0.021 0.000 0.986 110 E CA 1.235 57.625 56.400 -0.017 0.000 0.807 110 E CB 0.096 29.779 29.700 -0.027 0.000 0.766 110 E HN 0.137 nan 8.360 nan 0.000 0.450 111 K N 0.732 121.117 120.400 -0.025 0.000 2.365 111 K HA 0.013 4.332 4.320 -0.001 0.000 0.197 111 K C 0.340 176.882 176.600 -0.097 0.000 1.042 111 K CA -0.012 56.229 56.287 -0.077 0.000 0.987 111 K CB 0.111 32.555 32.500 -0.094 0.000 0.779 111 K HN -0.046 nan 8.250 nan 0.000 0.484 112 K N 1.503 121.898 120.400 -0.007 0.000 3.730 112 K HA -0.137 4.183 4.320 -0.001 0.000 0.276 112 K C -2.456 174.174 176.600 0.049 0.000 0.904 112 K CA 0.335 56.674 56.287 0.086 0.000 0.741 112 K CB -1.566 30.962 32.500 0.047 0.000 1.542 112 K HN 0.300 nan 8.250 nan 0.000 0.446 113 P HA 0.013 nan 4.420 nan 0.000 0.272 113 P C 0.649 178.045 177.300 0.159 0.000 1.240 113 P CA -0.129 62.942 63.100 -0.048 0.000 0.791 113 P CB 0.661 32.322 31.700 -0.066 0.000 0.978 114 K N -0.287 120.178 120.400 0.108 0.000 2.211 114 K HA 0.065 4.385 4.320 -0.001 0.000 0.203 114 K C 0.423 177.151 176.600 0.213 0.000 1.050 114 K CA 0.930 57.300 56.287 0.138 0.000 0.945 114 K CB -0.019 32.543 32.500 0.104 0.000 0.732 114 K HN 0.275 nan 8.250 nan 0.000 0.451 115 V N 0.645 120.657 119.914 0.163 0.000 2.971 115 V HA 0.256 4.376 4.120 -0.001 0.000 0.309 115 V C -0.967 175.134 176.094 0.012 0.000 1.130 115 V CA -1.065 61.243 62.300 0.013 0.000 0.964 115 V CB 2.408 34.128 31.823 -0.171 0.000 1.029 115 V HN -0.299 nan 8.190 nan 0.000 0.427 116 V N 4.155 124.011 119.914 -0.097 0.000 2.407 116 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 116 V C -1.095 175.019 176.094 0.035 0.000 1.018 116 V CA -0.413 61.859 62.300 -0.046 0.000 0.842 116 V CB 1.590 33.307 31.823 -0.177 0.000 0.996 116 V HN 0.682 nan 8.190 nan 0.000 0.426 117 F N 6.828 126.749 119.950 -0.049 0.000 2.375 117 F HA 0.744 5.271 4.527 -0.000 0.000 0.361 117 F C -0.288 175.557 175.800 0.076 0.000 1.117 117 F CA -1.469 56.546 58.000 0.025 0.000 1.037 117 F CB 1.307 40.365 39.000 0.097 0.000 1.192 117 F HN 0.386 nan 8.300 nan 0.000 0.452 118 M N 4.606 124.519 119.600 0.520 0.000 2.662 118 M HA 0.447 4.926 4.480 -0.001 0.000 0.310 118 M C -0.904 175.579 176.300 0.305 0.000 1.204 118 M CA -0.790 54.694 55.300 0.307 0.000 0.891 118 M CB 2.638 35.439 32.600 0.336 0.000 1.732 118 M HN 0.476 nan 8.290 nan 0.000 0.467 119 Q N 2.011 121.864 119.800 0.090 0.000 2.418 119 Q HA 0.554 4.894 4.340 -0.001 0.000 0.282 119 Q C -2.188 173.507 176.000 -0.508 0.000 1.044 119 Q CA -0.435 55.303 55.803 -0.108 0.000 0.813 119 Q CB 2.939 31.743 28.738 0.110 0.000 1.428 119 Q HN 0.913 nan 8.270 nan 0.000 0.402 120 N N 0.065 118.392 118.700 -0.622 0.000 3.261 120 N HA 0.265 5.005 4.740 -0.001 0.000 0.248 120 N C -0.938 174.280 175.510 -0.487 0.000 1.498 120 N CA 0.103 52.688 53.050 -0.774 0.000 0.884 120 N CB 1.425 39.036 38.487 -1.461 0.000 1.428 120 N HN 0.431 nan 8.380 nan 0.000 0.517 121 V N 0.301 120.012 119.914 -0.339 0.000 3.185 121 V HA 0.283 4.402 4.120 -0.001 0.000 0.305 121 V C 1.833 177.871 176.094 -0.093 0.000 1.090 121 V CA -0.030 62.172 62.300 -0.163 0.000 1.107 121 V CB 0.827 32.613 31.823 -0.062 0.000 1.061 121 V HN 0.886 nan 8.190 nan 0.000 0.480 122 K N 1.619 121.986 120.400 -0.055 0.000 2.063 122 K HA -0.247 4.072 4.320 -0.001 0.000 0.208 122 K C 1.892 178.518 176.600 0.042 0.000 1.048 122 K CA 2.137 58.415 56.287 -0.015 0.000 0.928 122 K CB -0.356 32.139 32.500 -0.010 0.000 0.713 122 K HN 0.920 nan 8.250 nan 0.000 0.442 123 N N -0.145 118.590 118.700 0.060 0.000 2.588 123 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 123 N C 1.495 177.081 175.510 0.127 0.000 1.094 123 N CA 0.424 53.528 53.050 0.090 0.000 0.921 123 N CB -0.062 38.486 38.487 0.102 0.000 0.959 123 N HN 0.222 nan 8.380 nan 0.000 0.448 124 F N 1.438 121.347 119.950 -0.069 0.000 2.234 124 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 124 F C 2.304 178.058 175.800 -0.075 0.000 1.087 124 F CA 1.124 59.030 58.000 -0.156 0.000 1.340 124 F CB -0.257 38.548 39.000 -0.324 0.000 1.031 124 F HN 0.051 nan 8.300 nan 0.000 0.500 125 A N -0.539 122.336 122.820 0.093 0.000 1.902 125 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 125 A C 2.225 179.804 177.584 -0.009 0.000 1.181 125 A CA 2.037 54.102 52.037 0.046 0.000 0.623 125 A CB -1.167 17.869 19.000 0.060 0.000 0.818 125 A HN 0.438 nan 8.150 nan 0.000 0.443 126 S N -1.500 114.204 115.700 0.005 0.000 2.556 126 S HA 0.104 4.573 4.470 -0.001 0.000 0.216 126 S C 0.606 175.193 174.600 -0.020 0.000 0.970 126 S CA 0.102 58.299 58.200 -0.006 0.000 0.912 126 S CB -0.692 62.512 63.200 0.006 0.000 0.790 126 S HN 0.644 nan 8.310 nan 0.000 0.504 127 H N 2.879 121.886 119.070 -0.105 0.000 3.115 127 H HA 0.157 4.713 4.556 -0.001 0.000 0.324 127 H C 0.336 175.611 175.328 -0.089 0.000 1.007 127 H CA 1.687 57.681 56.048 -0.091 0.000 1.385 127 H CB -0.169 29.522 29.762 -0.118 0.000 1.351 127 H HN 0.312 nan 8.280 nan 0.000 0.592 128 D N 3.398 123.335 120.400 -0.770 0.000 2.697 128 D HA -0.292 4.348 4.640 -0.001 0.000 0.235 128 D C -0.224 175.949 176.300 -0.212 0.000 1.167 128 D CA 1.680 55.374 54.000 -0.510 0.000 0.656 128 D CB -1.611 38.860 40.800 -0.549 0.000 1.025 128 D HN 0.982 nan 8.370 nan 0.000 0.419 129 N N -1.521 117.090 118.700 -0.148 0.000 2.815 129 N HA -0.236 4.504 4.740 -0.001 0.000 0.247 129 N C 1.127 176.605 175.510 -0.052 0.000 1.030 129 N CA 1.728 54.732 53.050 -0.075 0.000 0.881 129 N CB -1.225 37.229 38.487 -0.054 0.000 1.134 129 N HN 0.977 nan 8.380 nan 0.000 0.582 130 G N -1.393 107.366 108.800 -0.068 0.000 2.179 130 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 130 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 130 G C 0.694 175.575 174.900 -0.031 0.000 0.990 130 G CA 0.297 45.371 45.100 -0.042 0.000 0.646 130 G HN 0.349 nan 8.290 nan 0.000 0.517 131 N N 0.786 119.471 118.700 -0.025 0.000 2.331 131 N HA -0.069 4.671 4.740 -0.001 0.000 0.180 131 N C 2.427 177.984 175.510 0.078 0.000 1.019 131 N CA 2.003 55.069 53.050 0.027 0.000 0.881 131 N CB -0.406 38.107 38.487 0.043 0.000 0.972 131 N HN 0.727 nan 8.380 nan 0.000 0.435 132 T N -0.508 114.063 114.554 0.030 0.000 2.812 132 T HA -0.037 4.313 4.350 -0.001 0.000 0.264 132 T C 1.946 176.573 174.700 -0.121 0.000 1.042 132 T CA 0.366 62.486 62.100 0.032 0.000 1.140 132 T CB -0.456 68.226 68.868 -0.309 0.000 0.870 132 T HN 0.021 nan 8.240 nan 0.000 0.445 133 L N 1.464 122.561 121.223 -0.209 0.000 2.201 133 L HA 0.148 4.488 4.340 -0.001 0.000 0.212 133 L C 2.389 179.245 176.870 -0.022 0.000 1.105 133 L CA 1.642 56.437 54.840 -0.076 0.000 0.775 133 L CB -0.767 41.300 42.059 0.012 0.000 0.913 133 L HN 0.203 nan 8.230 nan 0.000 0.440 134 E N -0.953 119.236 120.200 -0.018 0.000 2.072 134 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 134 E C 2.126 178.698 176.600 -0.047 0.000 0.982 134 E CA 1.418 57.800 56.400 -0.030 0.000 0.803 134 E CB -0.306 29.398 29.700 0.006 0.000 0.755 134 E HN 0.269 nan 8.360 nan 0.000 0.453 135 V N 0.006 119.941 119.914 0.035 0.000 2.332 135 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 135 V C 2.364 178.482 176.094 0.040 0.000 1.055 135 V CA 1.687 64.037 62.300 0.083 0.000 1.038 135 V CB -0.454 31.489 31.823 0.199 0.000 0.651 135 V HN 0.189 nan 8.190 nan 0.000 0.450 136 V N -0.161 119.692 119.914 -0.101 0.000 2.295 136 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 136 V C 2.387 178.214 176.094 -0.445 0.000 1.049 136 V CA 2.449 64.559 62.300 -0.317 0.000 1.024 136 V CB -0.692 30.846 31.823 -0.474 0.000 0.648 136 V HN 0.580 nan 8.190 nan 0.000 0.447 137 K N 0.374 120.303 120.400 -0.784 0.000 1.991 137 K HA -0.244 4.075 4.320 -0.001 0.000 0.212 137 K C 2.102 178.411 176.600 -0.484 0.000 1.049 137 K CA 2.117 57.653 56.287 -1.252 0.000 0.932 137 K CB -0.286 31.747 32.500 -0.778 0.000 0.717 137 K HN 0.452 nan 8.250 nan 0.000 0.441 138 N N 0.247 118.812 118.700 -0.225 0.000 2.069 138 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 138 N C 1.831 177.327 175.510 -0.023 0.000 1.031 138 N CA 1.989 54.991 53.050 -0.081 0.000 0.852 138 N CB -0.926 37.543 38.487 -0.030 0.000 1.018 138 N HN 0.290 nan 8.380 nan 0.000 0.423 139 T N 1.249 115.819 114.554 0.027 0.000 2.737 139 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 139 T C 1.934 176.692 174.700 0.095 0.000 1.040 139 T CA 1.223 63.390 62.100 0.111 0.000 1.142 139 T CB -0.133 68.909 68.868 0.289 0.000 0.861 139 T HN 0.085 nan 8.240 nan 0.000 0.456 140 M N 1.355 120.994 119.600 0.065 0.000 2.193 140 M HA 0.083 4.563 4.480 -0.001 0.000 0.265 140 M C 1.957 178.343 176.300 0.144 0.000 1.071 140 M CA 1.055 56.415 55.300 0.100 0.000 1.140 140 M CB -0.547 32.124 32.600 0.119 0.000 1.369 140 M HN 0.063 nan 8.290 nan 0.000 0.423 141 N N 0.095 118.836 118.700 0.068 0.000 2.069 141 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 141 N C 1.618 177.184 175.510 0.092 0.000 1.031 141 N CA 1.454 54.558 53.050 0.090 0.000 0.852 141 N CB -0.410 38.098 38.487 0.036 0.000 1.018 141 N HN 0.347 nan 8.380 nan 0.000 0.423 142 E N 0.666 120.906 120.200 0.068 0.000 2.267 142 E HA -0.001 4.349 4.350 -0.001 0.000 0.197 142 E C 1.661 178.312 176.600 0.084 0.000 0.998 142 E CA 0.384 56.820 56.400 0.060 0.000 0.830 142 E CB -0.122 29.603 29.700 0.042 0.000 0.751 142 E HN 0.352 nan 8.360 nan 0.000 0.491 143 L N -0.310 120.995 121.223 0.137 0.000 2.591 143 L HA 0.051 4.390 4.340 -0.001 0.000 0.228 143 L C 0.125 177.144 176.870 0.248 0.000 1.133 143 L CA 0.131 55.087 54.840 0.194 0.000 0.880 143 L CB 0.145 42.338 42.059 0.222 0.000 1.033 143 L HN 0.096 nan 8.230 nan 0.000 0.450 144 D N -1.196 119.315 120.400 0.185 0.000 2.832 144 D HA -0.213 4.426 4.640 -0.001 0.000 0.235 144 D C -0.908 175.392 176.300 0.001 0.000 1.081 144 D CA 0.546 54.588 54.000 0.070 0.000 0.744 144 D CB -1.188 39.598 40.800 -0.023 0.000 1.086 144 D HN 0.167 nan 8.370 nan 0.000 0.438 145 Y N -0.363 119.980 120.300 0.072 0.000 2.570 145 Y HA 0.567 5.116 4.550 -0.000 0.000 0.345 145 Y C 0.988 176.959 175.900 0.118 0.000 1.014 145 Y CA -0.340 57.820 58.100 0.101 0.000 1.063 145 Y CB 1.628 40.153 38.460 0.108 0.000 1.272 145 Y HN 0.039 nan 8.280 nan 0.000 0.477 146 S N 0.607 116.485 115.700 0.297 0.000 2.655 146 S HA 0.558 5.028 4.470 -0.001 0.000 0.265 146 S C -1.081 173.656 174.600 0.227 0.000 1.240 146 S CA -0.417 57.892 58.200 0.181 0.000 0.986 146 S CB 0.961 64.229 63.200 0.113 0.000 0.985 146 S HN 0.475 nan 8.310 nan 0.000 0.562 147 F N 1.661 121.541 119.950 -0.116 0.000 2.771 147 F HA 0.345 4.871 4.527 -0.001 0.000 0.365 147 F C -0.685 175.067 175.800 -0.079 0.000 1.169 147 F CA -0.642 57.332 58.000 -0.043 0.000 1.093 147 F CB 0.860 39.883 39.000 0.037 0.000 1.363 147 F HN 0.674 nan 8.300 nan 0.000 0.496 148 H N 4.814 123.826 119.070 -0.097 0.000 2.597 148 H HA 0.702 5.258 4.556 -0.001 0.000 0.303 148 H C -0.491 174.823 175.328 -0.022 0.000 1.057 148 H CA -0.350 55.749 56.048 0.084 0.000 1.261 148 H CB 1.237 31.149 29.762 0.251 0.000 1.397 148 H HN 0.639 nan 8.280 nan 0.000 0.461 149 A N 3.791 126.629 122.820 0.030 0.000 2.355 149 A HA 0.646 4.966 4.320 -0.001 0.000 0.317 149 A C -0.318 177.240 177.584 -0.043 0.000 1.094 149 A CA -0.707 51.296 52.037 -0.057 0.000 0.764 149 A CB 1.838 20.687 19.000 -0.252 0.000 1.230 149 A HN 0.684 nan 8.150 nan 0.000 0.448 150 K N 1.407 121.678 120.400 -0.214 0.000 2.578 150 K HA 0.534 4.854 4.320 -0.001 0.000 0.269 150 K C -2.017 174.441 176.600 -0.237 0.000 0.941 150 K CA -0.534 55.496 56.287 -0.428 0.000 0.847 150 K CB 2.152 33.938 32.500 -1.189 0.000 1.397 150 K HN 0.468 nan 8.250 nan 0.000 0.422 151 V N 4.935 124.764 119.914 -0.141 0.000 2.370 151 V HA 0.436 4.555 4.120 -0.001 0.000 0.279 151 V C -0.265 175.845 176.094 0.026 0.000 1.029 151 V CA -0.670 61.604 62.300 -0.044 0.000 0.870 151 V CB 0.963 32.767 31.823 -0.033 0.000 0.984 151 V HN 0.555 nan 8.190 nan 0.000 0.451 152 L N 4.023 125.351 121.223 0.175 0.000 2.333 152 L HA 0.632 4.972 4.340 -0.001 0.000 0.269 152 L C -0.158 176.858 176.870 0.243 0.000 1.010 152 L CA -0.682 54.306 54.840 0.247 0.000 0.818 152 L CB 2.036 44.263 42.059 0.281 0.000 1.306 152 L HN 0.502 nan 8.230 nan 0.000 0.430 153 N N 0.500 119.330 118.700 0.217 0.000 2.408 153 N HA 0.326 5.066 4.740 -0.001 0.000 0.280 153 N C 0.481 176.099 175.510 0.180 0.000 1.002 153 N CA 0.007 53.138 53.050 0.136 0.000 0.907 153 N CB 2.208 40.721 38.487 0.044 0.000 1.161 153 N HN 0.766 nan 8.380 nan 0.000 0.488 154 A N 3.620 126.532 122.820 0.154 0.000 1.903 154 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 154 A C 1.980 179.593 177.584 0.048 0.000 1.191 154 A CA 1.912 54.039 52.037 0.149 0.000 0.638 154 A CB -0.854 18.201 19.000 0.092 0.000 0.823 154 A HN 0.778 nan 8.150 nan 0.000 0.451 155 L N -2.085 119.123 121.223 -0.026 0.000 2.351 155 L HA -0.121 4.219 4.340 -0.001 0.000 0.220 155 L C 0.911 177.631 176.870 -0.250 0.000 1.127 155 L CA 2.321 57.096 54.840 -0.110 0.000 0.786 155 L CB -0.770 41.246 42.059 -0.073 0.000 0.914 155 L HN 0.178 nan 8.230 nan 0.000 0.443 156 D N -1.246 118.945 120.400 -0.348 0.000 2.340 156 D HA 0.016 4.656 4.640 -0.001 0.000 0.220 156 D C 0.196 175.610 176.300 -1.476 0.000 1.039 156 D CA 0.725 54.250 54.000 -0.791 0.000 0.866 156 D CB 0.153 40.456 40.800 -0.829 0.000 0.913 156 D HN 0.576 nan 8.370 nan 0.000 0.523 157 Y N -0.771 119.194 120.300 -0.558 0.000 2.634 157 Y HA 0.367 4.916 4.550 -0.001 0.000 0.292 157 Y C 1.453 177.182 175.900 -0.285 0.000 0.996 157 Y CA -0.443 57.209 58.100 -0.746 0.000 1.165 157 Y CB 1.149 39.502 38.460 -0.178 0.000 1.194 157 Y HN -0.057 nan 8.280 nan 0.000 0.585 158 G N 0.388 109.039 108.800 -0.248 0.000 2.176 158 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.253 158 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.253 158 G C -0.227 174.689 174.900 0.026 0.000 0.979 158 G CA -0.155 45.020 45.100 0.126 0.000 0.641 158 G HN 0.202 nan 8.290 nan 0.000 0.530 159 I N 2.085 122.645 120.570 -0.017 0.000 2.362 159 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 159 I C -2.076 173.996 176.117 -0.074 0.000 0.994 159 I CA -3.022 58.262 61.300 -0.026 0.000 1.158 159 I CB 1.547 39.560 38.000 0.022 0.000 1.315 159 I HN -0.128 nan 8.210 nan 0.000 0.451 160 P HA 0.128 nan 4.420 nan 0.000 0.237 160 P C -0.522 176.753 177.300 -0.042 0.000 1.788 160 P CA 0.074 63.113 63.100 -0.102 0.000 1.061 160 P CB 0.278 31.900 31.700 -0.131 0.000 1.967 161 Q N 1.428 121.211 119.800 -0.027 0.000 2.281 161 Q HA 0.186 4.526 4.340 -0.001 0.000 0.263 161 Q C -0.506 175.491 176.000 -0.005 0.000 0.989 161 Q CA -0.688 55.109 55.803 -0.010 0.000 0.852 161 Q CB 2.081 30.818 28.738 -0.001 0.000 1.337 161 Q HN 0.029 nan 8.270 nan 0.000 0.418 162 K N 3.936 124.329 120.400 -0.012 0.000 3.216 162 K HA 0.117 4.437 4.320 -0.001 0.000 0.277 162 K C -0.399 176.201 176.600 -0.001 0.000 1.246 162 K CA -0.026 56.255 56.287 -0.010 0.000 1.227 162 K CB 0.111 32.597 32.500 -0.023 0.000 1.487 162 K HN 0.400 nan 8.250 nan 0.000 0.341 163 R N 2.045 122.555 120.500 0.017 0.000 2.198 163 R HA 0.105 4.445 4.340 -0.001 0.000 0.339 163 R C -1.022 175.304 176.300 0.043 0.000 1.020 163 R CA -0.328 55.787 56.100 0.026 0.000 0.864 163 R CB 0.626 30.949 30.300 0.038 0.000 1.105 163 R HN 0.288 nan 8.270 nan 0.000 0.463 164 E N 4.569 124.783 120.200 0.023 0.000 2.156 164 E HA 0.347 4.697 4.350 -0.001 0.000 0.279 164 E C -0.547 176.039 176.600 -0.023 0.000 0.965 164 E CA -0.866 55.549 56.400 0.025 0.000 0.789 164 E CB 1.532 31.240 29.700 0.014 0.000 1.098 164 E HN 0.292 nan 8.360 nan 0.000 0.397 165 R N 2.009 122.479 120.500 -0.051 0.000 2.725 165 R HA 0.476 4.816 4.340 -0.001 0.000 0.277 165 R C -0.689 175.339 176.300 -0.452 0.000 0.987 165 R CA -0.892 55.043 56.100 -0.275 0.000 0.901 165 R CB 2.036 32.108 30.300 -0.381 0.000 1.207 165 R HN 0.609 nan 8.270 nan 0.000 0.463 166 I N 2.011 122.287 120.570 -0.491 0.000 2.353 166 I HA 0.342 4.512 4.170 -0.001 0.000 0.293 166 I C -1.121 174.671 176.117 -0.541 0.000 0.992 166 I CA -0.655 60.425 61.300 -0.365 0.000 1.268 166 I CB 0.530 38.437 38.000 -0.156 0.000 1.387 166 I HN 0.434 nan 8.210 nan 0.000 0.478 167 Y N 7.114 127.454 120.300 0.066 0.000 2.341 167 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 167 Y C -0.344 175.704 175.900 0.247 0.000 0.965 167 Y CA -0.784 57.461 58.100 0.242 0.000 1.108 167 Y CB 1.770 40.484 38.460 0.424 0.000 1.180 167 Y HN 0.405 nan 8.280 nan 0.000 0.458 168 M N 5.455 125.243 119.600 0.314 0.000 2.072 168 M HA 0.462 4.941 4.480 -0.001 0.000 0.331 168 M C -1.369 174.985 176.300 0.091 0.000 1.004 168 M CA -0.406 54.945 55.300 0.086 0.000 0.952 168 M CB 1.088 33.702 32.600 0.023 0.000 1.511 168 M HN 0.369 nan 8.290 nan 0.000 0.422 169 I N 3.033 123.564 120.570 -0.065 0.000 2.354 169 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 169 I C -0.660 175.273 176.117 -0.307 0.000 0.989 169 I CA -0.697 60.384 61.300 -0.365 0.000 1.188 169 I CB 1.191 38.680 38.000 -0.851 0.000 1.342 169 I HN 0.709 nan 8.210 nan 0.000 0.457 170 C N 6.765 125.867 119.300 -0.330 0.000 2.364 170 C HA 0.589 5.049 4.460 -0.001 0.000 0.324 170 C C -0.149 174.755 174.990 -0.142 0.000 1.234 170 C CA -0.778 58.186 59.018 -0.090 0.000 1.417 170 C CB 0.255 28.030 27.740 0.058 0.000 2.101 170 C HN 0.479 nan 8.230 nan 0.000 0.466 171 F N 1.601 121.689 119.950 0.229 0.000 2.422 171 F HA 0.507 5.033 4.527 -0.000 0.000 0.333 171 F C 1.006 176.907 175.800 0.167 0.000 1.095 171 F CA -0.586 57.524 58.000 0.184 0.000 1.038 171 F CB 0.802 39.848 39.000 0.077 0.000 1.156 171 F HN 0.454 nan 8.300 nan 0.000 0.483 172 R N 2.480 123.044 120.500 0.106 0.000 2.484 172 R HA 0.006 4.346 4.340 -0.001 0.000 0.293 172 R C 1.098 177.295 176.300 -0.172 0.000 1.023 172 R CA -0.078 55.715 56.100 -0.512 0.000 1.037 172 R CB 0.339 30.366 30.300 -0.455 0.000 0.951 172 R HN 0.707 nan 8.270 nan 0.000 0.418 173 N N 3.119 121.704 118.700 -0.192 0.000 2.132 173 N HA -0.243 4.496 4.740 -0.001 0.000 0.191 173 N C 1.059 176.540 175.510 -0.050 0.000 1.015 173 N CA 1.865 54.881 53.050 -0.056 0.000 0.864 173 N CB -0.174 38.288 38.487 -0.042 0.000 1.006 173 N HN 0.704 nan 8.380 nan 0.000 0.430 174 D N 0.670 121.018 120.400 -0.086 0.000 2.271 174 D HA -0.179 4.461 4.640 -0.001 0.000 0.207 174 D C 0.395 176.671 176.300 -0.040 0.000 0.983 174 D CA 0.512 54.477 54.000 -0.059 0.000 0.878 174 D CB -0.288 40.470 40.800 -0.070 0.000 0.920 174 D HN 0.254 nan 8.370 nan 0.000 0.479 175 L N 1.382 122.586 121.223 -0.030 0.000 2.265 175 L HA 0.194 4.533 4.340 -0.001 0.000 0.288 175 L C 0.747 177.606 176.870 -0.020 0.000 1.058 175 L CA -0.553 54.276 54.840 -0.018 0.000 0.809 175 L CB 0.869 42.935 42.059 0.012 0.000 1.179 175 L HN -0.195 nan 8.230 nan 0.000 0.429 176 N N 4.261 122.943 118.700 -0.029 0.000 3.103 176 N HA 0.095 4.835 4.740 -0.001 0.000 0.305 176 N C -0.427 175.056 175.510 -0.046 0.000 1.232 176 N CA -0.049 52.988 53.050 -0.022 0.000 1.190 176 N CB 0.161 38.640 38.487 -0.013 0.000 1.461 176 N HN 0.404 nan 8.380 nan 0.000 0.538 177 I N 1.784 122.294 120.570 -0.100 0.000 2.347 177 I HA 0.041 4.211 4.170 -0.001 0.000 0.294 177 I C 1.125 177.154 176.117 -0.146 0.000 1.090 177 I CA 0.474 61.625 61.300 -0.249 0.000 1.314 177 I CB 0.911 38.489 38.000 -0.704 0.000 1.423 177 I HN 0.262 nan 8.210 nan 0.000 0.503 178 Q N 3.748 123.500 119.800 -0.081 0.000 2.103 178 Q HA 0.103 4.443 4.340 -0.001 0.000 0.219 178 Q C 0.426 176.409 176.000 -0.028 0.000 0.784 178 Q CA -0.003 55.797 55.803 -0.004 0.000 1.014 178 Q CB 0.559 29.313 28.738 0.028 0.000 1.183 178 Q HN 0.738 nan 8.270 nan 0.000 0.469 179 N N -0.715 117.930 118.700 -0.092 0.000 2.235 179 N HA 0.034 4.774 4.740 -0.001 0.000 0.231 179 N C -0.395 175.013 175.510 -0.169 0.000 1.177 179 N CA -0.370 52.600 53.050 -0.132 0.000 0.874 179 N CB -0.063 38.307 38.487 -0.194 0.000 1.097 179 N HN -0.004 nan 8.380 nan 0.000 0.518 180 F N 3.134 122.891 119.950 -0.321 0.000 2.518 180 F HA 0.282 4.808 4.527 -0.001 0.000 0.359 180 F C 0.256 175.863 175.800 -0.322 0.000 1.118 180 F CA -0.236 57.543 58.000 -0.369 0.000 1.287 180 F CB 0.701 39.404 39.000 -0.494 0.000 1.132 180 F HN 0.278 nan 8.300 nan 0.000 0.587 181 Q N 4.069 122.917 119.800 -1.586 0.000 2.482 181 Q HA 0.424 4.763 4.340 -0.001 0.000 0.286 181 Q C -1.956 173.258 176.000 -1.309 0.000 1.007 181 Q CA -0.952 54.188 55.803 -1.105 0.000 0.801 181 Q CB 1.637 30.098 28.738 -0.463 0.000 1.455 181 Q HN 0.543 nan 8.270 nan 0.000 0.398 182 F N 1.132 120.724 119.950 -0.596 0.000 2.371 182 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 182 F C -1.871 173.807 175.800 -0.204 0.000 1.107 182 F CA -1.957 55.846 58.000 -0.328 0.000 1.137 182 F CB 0.692 39.618 39.000 -0.124 0.000 1.214 182 F HN 0.398 nan 8.300 nan 0.000 0.536 183 P HA -0.029 nan 4.420 nan 0.000 0.266 183 P C -0.920 176.500 177.300 0.200 0.000 1.195 183 P CA -0.089 63.040 63.100 0.048 0.000 0.768 183 P CB 0.391 32.059 31.700 -0.054 0.000 0.838 184 K N 4.272 124.756 120.400 0.139 0.000 2.276 184 K HA 0.309 4.628 4.320 -0.001 0.000 0.283 184 K C -2.227 174.440 176.600 0.112 0.000 1.044 184 K CA -1.863 54.492 56.287 0.114 0.000 0.944 184 K CB -0.305 32.220 32.500 0.041 0.000 1.012 184 K HN 0.302 nan 8.250 nan 0.000 0.472 185 P HA 0.064 nan 4.420 nan 0.000 0.269 185 P C -0.757 176.381 177.300 -0.271 0.000 1.217 185 P CA 0.023 62.804 63.100 -0.532 0.000 0.783 185 P CB 0.283 31.715 31.700 -0.448 0.000 0.898 186 F N -2.186 117.540 119.950 -0.374 0.000 2.619 186 F HA 0.484 5.011 4.527 -0.000 0.000 0.308 186 F C -0.194 175.485 175.800 -0.202 0.000 1.097 186 F CA -1.710 56.153 58.000 -0.228 0.000 0.953 186 F CB 0.834 39.716 39.000 -0.196 0.000 1.287 186 F HN 0.197 nan 8.300 nan 0.000 0.446 187 E N 1.602 121.870 120.200 0.113 0.000 2.568 187 E HA 0.026 4.376 4.350 -0.001 0.000 0.262 187 E C -1.046 175.592 176.600 0.063 0.000 0.961 187 E CA -0.152 56.275 56.400 0.045 0.000 0.945 187 E CB 0.681 30.418 29.700 0.062 0.000 0.924 187 E HN 0.710 nan 8.360 nan 0.000 0.467 188 L N 5.135 126.330 121.223 -0.047 0.000 2.295 188 L HA 0.153 4.493 4.340 -0.001 0.000 0.288 188 L C 0.043 176.821 176.870 -0.155 0.000 1.079 188 L CA -0.068 54.694 54.840 -0.130 0.000 0.830 188 L CB 0.413 42.337 42.059 -0.226 0.000 1.200 188 L HN 0.477 nan 8.230 nan 0.000 0.438 189 N N 1.335 119.964 118.700 -0.118 0.000 2.320 189 N HA 0.162 4.901 4.740 -0.001 0.000 0.237 189 N C -0.748 174.627 175.510 -0.225 0.000 1.129 189 N CA -0.389 52.611 53.050 -0.082 0.000 0.854 189 N CB 0.417 38.913 38.487 0.015 0.000 1.083 189 N HN 0.484 nan 8.380 nan 0.000 0.504 190 T N -0.247 113.922 114.554 -0.642 0.000 2.956 190 T HA 0.530 4.880 4.350 -0.001 0.000 0.312 190 T C -1.288 172.762 174.700 -1.082 0.000 1.151 190 T CA -0.519 61.241 62.100 -0.567 0.000 1.024 190 T CB 1.102 69.826 68.868 -0.240 0.000 1.140 190 T HN 0.031 nan 8.240 nan 0.000 0.473 191 F N -0.211 119.737 119.950 -0.003 0.000 2.640 191 F HA 0.511 5.037 4.527 -0.000 0.000 0.324 191 F C 1.495 177.277 175.800 -0.029 0.000 1.077 191 F CA -1.227 56.767 58.000 -0.011 0.000 0.965 191 F CB 0.441 39.439 39.000 -0.002 0.000 1.351 191 F HN 0.315 nan 8.300 nan 0.000 0.487 192 V N 1.237 121.234 119.914 0.139 0.000 2.250 192 V HA -0.391 3.729 4.120 -0.001 0.000 0.253 192 V C 2.383 178.477 176.094 0.000 0.000 1.065 192 V CA 2.770 65.069 62.300 -0.002 0.000 1.039 192 V CB -1.025 30.760 31.823 -0.063 0.000 0.647 192 V HN 0.886 nan 8.190 nan 0.000 0.446 193 K N 0.460 120.894 120.400 0.056 0.000 2.127 193 K HA -0.296 4.023 4.320 -0.001 0.000 0.208 193 K C 1.595 178.213 176.600 0.031 0.000 1.047 193 K CA 2.398 58.707 56.287 0.037 0.000 0.927 193 K CB -0.699 31.834 32.500 0.054 0.000 0.716 193 K HN 0.477 nan 8.250 nan 0.000 0.450 194 D N 0.934 121.370 120.400 0.059 0.000 2.264 194 D HA -0.069 4.571 4.640 -0.001 0.000 0.208 194 D C 1.797 178.098 176.300 0.001 0.000 0.966 194 D CA 1.005 55.028 54.000 0.037 0.000 0.864 194 D CB 0.070 40.901 40.800 0.053 0.000 0.933 194 D HN 0.362 nan 8.370 nan 0.000 0.499 195 L N 0.301 121.513 121.223 -0.019 0.000 2.640 195 L HA 0.190 4.530 4.340 -0.001 0.000 0.230 195 L C 0.949 177.788 176.870 -0.052 0.000 1.123 195 L CA -0.160 54.656 54.840 -0.039 0.000 0.900 195 L CB 0.181 42.206 42.059 -0.056 0.000 1.146 195 L HN -0.142 nan 8.230 nan 0.000 0.484 196 L N 0.630 121.823 121.223 -0.051 0.000 2.473 196 L HA 0.146 4.486 4.340 -0.001 0.000 0.268 196 L C 0.198 177.038 176.870 -0.050 0.000 1.215 196 L CA -0.088 54.717 54.840 -0.058 0.000 0.823 196 L CB 0.612 42.640 42.059 -0.051 0.000 1.099 196 L HN 0.046 nan 8.230 nan 0.000 0.483 197 L N 1.404 122.590 121.223 -0.062 0.000 2.431 197 L HA 0.407 4.747 4.340 -0.001 0.000 0.260 197 L C -2.037 174.802 176.870 -0.052 0.000 1.098 197 L CA -1.841 52.953 54.840 -0.076 0.000 0.800 197 L CB 0.755 42.728 42.059 -0.143 0.000 1.210 197 L HN 0.356 nan 8.230 nan 0.000 0.465 198 P HA 0.049 nan 4.420 nan 0.000 0.271 198 P C -0.356 176.933 177.300 -0.018 0.000 1.218 198 P CA -0.237 62.848 63.100 -0.025 0.000 0.780 198 P CB 0.534 32.221 31.700 -0.021 0.000 0.901 199 D N 0.467 120.864 120.400 -0.004 0.000 2.133 199 D HA -0.188 4.452 4.640 -0.001 0.000 0.192 199 D C 1.860 178.172 176.300 0.019 0.000 1.001 199 D CA 2.115 56.119 54.000 0.007 0.000 0.844 199 D CB -0.720 40.088 40.800 0.012 0.000 0.944 199 D HN 0.416 nan 8.370 nan 0.000 0.447 200 S N 0.170 115.881 115.700 0.019 0.000 2.420 200 S HA -0.208 4.262 4.470 -0.001 0.000 0.237 200 S C 1.624 176.257 174.600 0.055 0.000 1.023 200 S CA 1.097 59.318 58.200 0.034 0.000 0.991 200 S CB -0.390 62.823 63.200 0.021 0.000 0.792 200 S HN 0.376 nan 8.310 nan 0.000 0.488 201 E N 0.540 120.759 120.200 0.033 0.000 2.447 201 E HA 0.090 4.440 4.350 -0.001 0.000 0.195 201 E C 1.294 177.971 176.600 0.129 0.000 1.028 201 E CA 0.670 57.099 56.400 0.048 0.000 0.876 201 E CB 0.463 30.126 29.700 -0.062 0.000 0.885 201 E HN 0.680 nan 8.360 nan 0.000 0.500 202 V N -2.906 117.041 119.914 0.056 0.000 3.346 202 V HA 0.205 4.325 4.120 -0.001 0.000 0.309 202 V C 1.404 177.437 176.094 -0.103 0.000 1.457 202 V CA -0.178 62.085 62.300 -0.063 0.000 1.069 202 V CB 0.396 32.193 31.823 -0.042 0.000 0.944 202 V HN -0.021 nan 8.190 nan 0.000 0.449 203 E N 2.194 122.430 120.200 0.061 0.000 2.114 203 E HA -0.316 4.033 4.350 -0.001 0.000 0.199 203 E C 1.972 178.617 176.600 0.075 0.000 1.008 203 E CA 2.445 58.891 56.400 0.076 0.000 0.810 203 E CB -0.251 29.518 29.700 0.114 0.000 0.739 203 E HN 1.084 nan 8.360 nan 0.000 0.456 204 H N -1.140 117.978 119.070 0.080 0.000 2.521 204 H HA 0.006 4.562 4.556 -0.001 0.000 0.286 204 H C 1.726 177.112 175.328 0.096 0.000 1.034 204 H CA 0.729 56.825 56.048 0.080 0.000 1.278 204 H CB -0.157 29.654 29.762 0.080 0.000 1.386 204 H HN 0.143 nan 8.280 nan 0.000 0.567 205 L N 0.705 121.745 121.223 -0.304 0.000 2.446 205 L HA 0.126 4.465 4.340 -0.001 0.000 0.219 205 L C 0.301 177.186 176.870 0.024 0.000 1.116 205 L CA -0.317 54.454 54.840 -0.115 0.000 0.844 205 L CB 0.277 42.262 42.059 -0.124 0.000 0.970 205 L HN 0.111 nan 8.230 nan 0.000 0.457 206 V N 1.961 121.889 119.914 0.023 0.000 2.617 206 V HA -0.032 4.088 4.120 -0.001 0.000 0.304 206 V C 0.332 176.470 176.094 0.074 0.000 1.040 206 V CA 0.715 63.057 62.300 0.070 0.000 1.149 206 V CB 0.802 32.658 31.823 0.055 0.000 0.914 206 V HN 0.080 nan 8.190 nan 0.000 0.487 207 I N 4.162 124.796 120.570 0.106 0.000 2.693 207 I HA 0.506 4.676 4.170 -0.001 0.000 0.303 207 I C -0.484 175.672 176.117 0.066 0.000 1.025 207 I CA -0.441 60.890 61.300 0.051 0.000 1.086 207 I CB 2.206 40.191 38.000 -0.025 0.000 1.268 207 I HN 0.553 nan 8.210 nan 0.000 0.440 208 D N 5.001 125.416 120.400 0.026 0.000 2.337 208 D HA 0.251 4.890 4.640 -0.001 0.000 0.238 208 D C -0.982 175.322 176.300 0.008 0.000 1.331 208 D CA -0.465 53.553 54.000 0.031 0.000 0.967 208 D CB 0.959 41.776 40.800 0.028 0.000 1.382 208 D HN 0.411 nan 8.370 nan 0.000 0.549 209 R N 2.416 122.920 120.500 0.006 0.000 2.460 209 R HA 0.340 4.680 4.340 -0.001 0.000 0.303 209 R C 1.454 177.754 176.300 0.001 0.000 0.968 209 R CA -0.653 55.441 56.100 -0.011 0.000 0.889 209 R CB 1.964 32.243 30.300 -0.036 0.000 1.123 209 R HN 0.143 nan 8.270 nan 0.000 0.455 210 K N 1.013 121.411 120.400 -0.004 0.000 2.160 210 K HA -0.193 4.127 4.320 -0.001 0.000 0.206 210 K C 0.689 177.288 176.600 -0.001 0.000 1.047 210 K CA 2.016 58.302 56.287 -0.002 0.000 0.930 210 K CB -0.008 32.489 32.500 -0.004 0.000 0.720 210 K HN 0.618 nan 8.250 nan 0.000 0.450 211 D N 0.565 120.962 120.400 -0.004 0.000 2.324 211 D HA -0.059 4.581 4.640 -0.001 0.000 0.235 211 D C 0.290 176.593 176.300 0.005 0.000 1.095 211 D CA 0.026 54.024 54.000 -0.003 0.000 0.871 211 D CB -0.293 40.503 40.800 -0.007 0.000 0.906 211 D HN 0.085 nan 8.370 nan 0.000 0.522 212 L N 1.212 122.443 121.223 0.013 0.000 2.565 212 L HA 0.134 4.474 4.340 -0.001 0.000 0.275 212 L C -0.872 176.003 176.870 0.008 0.000 1.137 212 L CA -0.226 54.629 54.840 0.025 0.000 0.915 212 L CB 0.374 42.456 42.059 0.038 0.000 1.232 212 L HN -0.120 nan 8.230 nan 0.000 0.473 213 V N 6.879 126.793 119.914 -0.000 0.000 2.293 213 V HA 0.252 4.372 4.120 -0.001 0.000 0.275 213 V C 0.420 176.498 176.094 -0.026 0.000 1.021 213 V CA -0.615 61.677 62.300 -0.013 0.000 0.815 213 V CB 1.238 33.052 31.823 -0.016 0.000 1.025 213 V HN 0.675 nan 8.190 nan 0.000 0.448 214 M N 4.308 123.893 119.600 -0.025 0.000 2.251 214 M HA 0.159 4.639 4.480 -0.001 0.000 0.346 214 M C 1.230 177.505 176.300 -0.041 0.000 1.499 214 M CA 0.276 55.553 55.300 -0.039 0.000 1.128 214 M CB 0.658 33.240 32.600 -0.030 0.000 1.809 214 M HN 0.783 nan 8.290 nan 0.000 0.464 215 T N -0.292 114.228 114.554 -0.056 0.000 3.054 215 T HA 0.275 4.625 4.350 -0.001 0.000 0.255 215 T C 0.441 175.111 174.700 -0.051 0.000 1.035 215 T CA -0.127 61.942 62.100 -0.051 0.000 0.941 215 T CB 0.332 69.166 68.868 -0.057 0.000 1.026 215 T HN 0.603 nan 8.240 nan 0.000 0.533 216 N N 1.286 119.952 118.700 -0.057 0.000 2.308 216 N HA 0.183 4.923 4.740 -0.001 0.000 0.283 216 N C -1.375 174.110 175.510 -0.043 0.000 1.105 216 N CA -0.574 52.446 53.050 -0.050 0.000 0.840 216 N CB 2.355 40.806 38.487 -0.060 0.000 1.633 216 N HN 0.245 nan 8.380 nan 0.000 0.476 217 Q N 1.157 120.937 119.800 -0.033 0.000 2.289 217 Q HA -0.003 4.336 4.340 -0.001 0.000 0.273 217 Q C -0.102 175.882 176.000 -0.027 0.000 1.029 217 Q CA 0.303 56.090 55.803 -0.027 0.000 0.896 217 Q CB 0.875 29.600 28.738 -0.023 0.000 1.182 217 Q HN 0.449 nan 8.270 nan 0.000 0.385 218 E N 2.838 123.023 120.200 -0.024 0.000 2.534 218 E HA -0.060 4.289 4.350 -0.001 0.000 0.264 218 E C -0.629 175.957 176.600 -0.023 0.000 0.981 218 E CA 0.150 56.538 56.400 -0.020 0.000 0.948 218 E CB 0.282 29.973 29.700 -0.015 0.000 0.934 218 E HN 0.442 nan 8.360 nan 0.000 0.459 219 I N 1.149 121.703 120.570 -0.025 0.000 2.472 219 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 219 I C 0.447 176.536 176.117 -0.047 0.000 1.016 219 I CA -0.780 60.498 61.300 -0.036 0.000 1.348 219 I CB 1.506 39.481 38.000 -0.042 0.000 1.417 219 I HN 0.510 nan 8.210 nan 0.000 0.521 220 E N 3.891 124.062 120.200 -0.049 0.000 2.008 220 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 220 E C 0.114 176.666 176.600 -0.079 0.000 0.986 220 E CA 0.958 57.327 56.400 -0.052 0.000 0.807 220 E CB -0.249 29.426 29.700 -0.042 0.000 0.766 220 E HN 0.699 nan 8.360 nan 0.000 0.450 221 Q N 1.158 120.902 119.800 -0.092 0.000 2.260 221 Q HA 0.277 4.617 4.340 -0.001 0.000 0.242 221 Q C -0.442 175.422 176.000 -0.226 0.000 0.932 221 Q CA -0.243 55.478 55.803 -0.137 0.000 0.891 221 Q CB 1.270 29.945 28.738 -0.105 0.000 1.222 221 Q HN 0.262 nan 8.270 nan 0.000 0.453 222 T N -0.376 113.950 114.554 -0.380 0.000 2.851 222 T HA 0.321 4.671 4.350 -0.001 0.000 0.298 222 T C -0.076 174.272 174.700 -0.587 0.000 0.977 222 T CA -0.674 60.950 62.100 -0.793 0.000 1.126 222 T CB 0.644 68.578 68.868 -1.557 0.000 0.916 222 T HN 0.510 nan 8.240 nan 0.000 0.529 223 T N 2.507 116.816 114.554 -0.408 0.000 2.916 223 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 223 T C -2.659 172.184 174.700 0.238 0.000 1.055 223 T CA -1.779 60.292 62.100 -0.048 0.000 1.009 223 T CB 2.114 70.973 68.868 -0.015 0.000 1.118 223 T HN 0.440 nan 8.240 nan 0.000 0.497 224 P HA 0.265 nan 4.420 nan 0.000 0.211 224 P C -0.717 176.653 177.300 0.118 0.000 1.833 224 P CA -0.307 62.934 63.100 0.236 0.000 0.938 224 P CB -0.379 31.400 31.700 0.131 0.000 1.808 225 K N -1.495 118.980 120.400 0.125 0.000 2.571 225 K HA 0.460 4.780 4.320 -0.001 0.000 0.289 225 K C -0.917 175.737 176.600 0.091 0.000 1.028 225 K CA -0.749 55.585 56.287 0.078 0.000 0.895 225 K CB 0.402 32.935 32.500 0.054 0.000 1.534 225 K HN -0.115 nan 8.250 nan 0.000 0.421 226 T N -1.113 113.484 114.554 0.073 0.000 2.780 226 T HA 0.394 4.744 4.350 -0.001 0.000 0.294 226 T C 0.172 174.974 174.700 0.169 0.000 0.949 226 T CA -0.586 61.575 62.100 0.101 0.000 1.074 226 T CB 0.707 69.577 68.868 0.003 0.000 0.910 226 T HN 0.681 nan 8.240 nan 0.000 0.501 227 V N 2.603 122.644 119.914 0.213 0.000 2.350 227 V HA 0.576 4.696 4.120 -0.001 0.000 0.285 227 V C 0.105 176.264 176.094 0.110 0.000 1.014 227 V CA -1.243 61.139 62.300 0.138 0.000 0.831 227 V CB 1.128 32.990 31.823 0.066 0.000 1.000 227 V HN 1.069 nan 8.190 nan 0.000 0.433 228 R N 4.277 124.767 120.500 -0.017 0.000 2.401 228 R HA 0.436 4.775 4.340 -0.001 0.000 0.299 228 R C 0.142 176.306 176.300 -0.227 0.000 1.064 228 R CA -0.217 55.680 56.100 -0.338 0.000 1.000 228 R CB 1.019 31.095 30.300 -0.373 0.000 0.973 228 R HN 0.971 nan 8.270 nan 0.000 0.438 229 L N 3.039 124.104 121.223 -0.264 0.000 2.425 229 L HA 0.354 4.693 4.340 -0.001 0.000 0.215 229 L C 1.150 177.925 176.870 -0.159 0.000 1.065 229 L CA 0.529 55.274 54.840 -0.159 0.000 0.842 229 L CB 0.431 42.419 42.059 -0.118 0.000 1.033 229 L HN 0.866 nan 8.230 nan 0.000 0.474 230 G N -0.644 108.024 108.800 -0.220 0.000 2.634 230 G HA2 0.633 4.593 3.960 -0.001 0.000 0.309 230 G HA3 0.633 4.593 3.960 -0.001 0.000 0.309 230 G C -1.724 173.070 174.900 -0.177 0.000 1.299 230 G CA -0.352 44.654 45.100 -0.158 0.000 0.798 230 G HN -0.128 nan 8.290 nan 0.000 0.490 231 I N -1.075 119.439 120.570 -0.092 0.000 2.984 231 I HA 0.496 4.666 4.170 -0.001 0.000 0.303 231 I C -1.048 175.078 176.117 0.015 0.000 1.381 231 I CA -0.924 60.345 61.300 -0.051 0.000 0.988 231 I CB 2.600 40.563 38.000 -0.061 0.000 1.307 231 I HN 0.378 nan 8.210 nan 0.000 0.460 232 V N 2.663 122.613 119.914 0.060 0.000 2.864 232 V HA 0.800 4.920 4.120 -0.001 0.000 0.314 232 V C 0.702 176.809 176.094 0.023 0.000 1.073 232 V CA 0.575 62.909 62.300 0.056 0.000 0.956 232 V CB 1.538 33.419 31.823 0.097 0.000 1.023 232 V HN 1.097 nan 8.190 nan 0.000 0.435 233 G N 3.669 112.470 108.800 0.002 0.000 2.614 233 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.303 233 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.303 233 G C 0.656 175.555 174.900 -0.001 0.000 1.270 233 G CA 0.855 45.952 45.100 -0.005 0.000 0.988 233 G HN 0.729 nan 8.290 nan 0.000 0.551 234 K N 1.860 122.260 120.400 -0.000 0.000 2.487 234 K HA 0.327 4.647 4.320 -0.001 0.000 0.192 234 K C 1.723 178.324 176.600 0.002 0.000 1.027 234 K CA 0.867 57.154 56.287 -0.000 0.000 1.054 234 K CB -0.051 32.450 32.500 0.001 0.000 0.824 234 K HN 1.894 nan 8.250 nan 0.000 0.510 235 G N 1.448 110.253 108.800 0.008 0.000 2.147 235 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 235 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 235 G C 0.373 175.284 174.900 0.019 0.000 1.005 235 G CA -0.063 45.041 45.100 0.007 0.000 0.713 235 G HN 0.489 nan 8.290 nan 0.000 0.515 236 G N -1.167 107.649 108.800 0.026 0.000 2.621 236 G HA2 0.518 4.477 3.960 -0.001 0.000 0.271 236 G HA3 0.518 4.477 3.960 -0.001 0.000 0.271 236 G C 0.337 175.269 174.900 0.053 0.000 1.236 236 G CA -0.313 44.807 45.100 0.033 0.000 0.958 236 G HN 0.591 nan 8.290 nan 0.000 0.512 237 Q N -0.613 119.220 119.800 0.054 0.000 2.398 237 Q HA 0.285 4.625 4.340 -0.001 0.000 0.329 237 Q C 1.267 177.317 176.000 0.083 0.000 1.079 237 Q CA 1.330 57.174 55.803 0.069 0.000 1.041 237 Q CB 0.347 29.119 28.738 0.056 0.000 1.084 237 Q HN 1.213 nan 8.270 nan 0.000 0.386 238 G N 2.792 111.664 108.800 0.120 0.000 2.143 238 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 238 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 238 G C 0.179 175.244 174.900 0.275 0.000 0.991 238 G CA 0.421 45.626 45.100 0.175 0.000 0.689 238 G HN 0.756 nan 8.290 nan 0.000 0.522 239 E N -1.046 119.293 120.200 0.232 0.000 2.759 239 E HA 0.149 4.499 4.350 -0.001 0.000 0.220 239 E C 0.687 177.393 176.600 0.176 0.000 0.974 239 E CA -0.439 56.108 56.400 0.246 0.000 1.148 239 E CB 0.801 30.559 29.700 0.097 0.000 1.059 239 E HN 0.501 nan 8.360 nan 0.000 0.493 240 R N 1.347 121.899 120.500 0.086 0.000 2.338 240 R HA 0.507 4.847 4.340 -0.001 0.000 0.317 240 R C -0.354 175.710 176.300 -0.394 0.000 0.968 240 R CA -0.400 55.605 56.100 -0.158 0.000 0.849 240 R CB 1.755 31.971 30.300 -0.140 0.000 1.128 240 R HN -0.042 nan 8.270 nan 0.000 0.448 241 I N 3.628 123.878 120.570 -0.535 0.000 2.359 241 I HA 0.312 4.481 4.170 -0.001 0.000 0.294 241 I C -0.570 175.123 176.117 -0.706 0.000 0.987 241 I CA -0.699 60.246 61.300 -0.593 0.000 1.225 241 I CB 0.652 38.421 38.000 -0.385 0.000 1.366 241 I HN 0.440 nan 8.210 nan 0.000 0.466 242 Y N 2.862 122.856 120.300 -0.511 0.000 2.621 242 Y HA 0.388 4.938 4.550 -0.000 0.000 0.334 242 Y C 0.590 176.415 175.900 -0.125 0.000 1.074 242 Y CA -0.949 56.959 58.100 -0.320 0.000 1.149 242 Y CB 1.520 39.758 38.460 -0.370 0.000 1.302 242 Y HN 0.443 nan 8.280 nan 0.000 0.501 243 S N -0.173 115.623 115.700 0.161 0.000 2.489 243 S HA 0.124 4.594 4.470 -0.001 0.000 0.277 243 S C 0.971 175.714 174.600 0.239 0.000 1.230 243 S CA -0.111 58.177 58.200 0.147 0.000 1.053 243 S CB 0.404 63.649 63.200 0.075 0.000 0.955 243 S HN 0.829 nan 8.310 nan 0.000 0.488 244 T N 2.810 117.490 114.554 0.210 0.000 3.072 244 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 244 T C 1.625 176.389 174.700 0.108 0.000 1.127 244 T CA 0.487 62.678 62.100 0.152 0.000 1.107 244 T CB -0.221 68.689 68.868 0.070 0.000 0.910 244 T HN 0.541 nan 8.240 nan 0.000 0.513 245 R N 1.681 122.223 120.500 0.071 0.000 2.235 245 R HA 0.310 4.649 4.340 -0.001 0.000 0.213 245 R C 1.361 177.637 176.300 -0.040 0.000 1.059 245 R CA 0.621 56.712 56.100 -0.015 0.000 0.997 245 R CB -0.772 29.499 30.300 -0.048 0.000 0.884 245 R HN 0.581 nan 8.270 nan 0.000 0.462 246 G N -0.538 108.314 108.800 0.085 0.000 2.940 246 G HA2 0.430 4.389 3.960 -0.001 0.000 0.164 246 G HA3 0.430 4.389 3.960 -0.001 0.000 0.164 246 G C -0.276 174.783 174.900 0.265 0.000 1.326 246 G CA -0.224 44.963 45.100 0.146 0.000 1.020 246 G HN 0.257 nan 8.290 nan 0.000 0.586 247 I N -2.119 118.576 120.570 0.210 0.000 2.707 247 I HA 0.817 4.986 4.170 -0.001 0.000 0.309 247 I C 0.214 176.396 176.117 0.109 0.000 1.001 247 I CA -1.245 60.143 61.300 0.146 0.000 1.129 247 I CB 2.098 40.150 38.000 0.088 0.000 1.308 247 I HN 0.544 nan 8.210 nan 0.000 0.466 248 A N 5.001 127.861 122.820 0.067 0.000 2.340 248 A HA 0.581 4.901 4.320 -0.001 0.000 0.268 248 A C 0.225 177.795 177.584 -0.023 0.000 1.100 248 A CA -0.737 51.356 52.037 0.093 0.000 0.803 248 A CB 0.241 19.244 19.000 0.006 0.000 1.043 248 A HN 0.804 nan 8.150 nan 0.000 0.488 249 I N -0.994 119.497 120.570 -0.133 0.000 3.079 249 I HA 0.327 4.497 4.170 -0.001 0.000 0.295 249 I C 0.265 176.333 176.117 -0.082 0.000 1.094 249 I CA -0.417 60.747 61.300 -0.226 0.000 1.295 249 I CB 0.170 37.893 38.000 -0.461 0.000 1.443 249 I HN 0.459 nan 8.210 nan 0.000 0.607 250 T N 5.002 119.518 114.554 -0.063 0.000 2.761 250 T HA 0.229 4.579 4.350 -0.001 0.000 0.287 250 T C 0.121 174.823 174.700 0.004 0.000 0.931 250 T CA -0.295 61.796 62.100 -0.015 0.000 1.164 250 T CB -0.292 68.572 68.868 -0.007 0.000 0.876 250 T HN 0.224 nan 8.240 nan 0.000 0.534 251 L N 4.265 125.502 121.223 0.025 0.000 2.506 251 L HA 0.230 4.570 4.340 -0.001 0.000 0.281 251 L C 0.922 177.818 176.870 0.042 0.000 1.228 251 L CA 0.637 55.503 54.840 0.043 0.000 0.850 251 L CB 0.313 42.413 42.059 0.069 0.000 1.110 251 L HN 0.831 nan 8.230 nan 0.000 0.496 252 S N 0.588 116.312 115.700 0.040 0.000 2.632 252 S HA 0.813 5.283 4.470 -0.001 0.000 0.289 252 S C 0.281 174.885 174.600 0.008 0.000 1.115 252 S CA -0.243 57.978 58.200 0.035 0.000 0.889 252 S CB 1.697 64.925 63.200 0.047 0.000 1.116 252 S HN 0.624 nan 8.310 nan 0.000 0.486 253 A N -0.020 122.776 122.820 -0.039 0.000 1.956 253 A HA 0.306 4.626 4.320 -0.001 0.000 0.212 253 A C 0.877 178.233 177.584 -0.379 0.000 1.188 253 A CA 0.396 52.297 52.037 -0.226 0.000 0.675 253 A CB -0.614 18.175 19.000 -0.351 0.000 0.845 253 A HN 0.826 nan 8.150 nan 0.000 0.455 254 Y N 0.006 120.329 120.300 0.038 0.000 2.481 254 Y HA 0.350 4.900 4.550 -0.001 0.000 0.247 254 Y C 1.638 177.550 175.900 0.021 0.000 1.151 254 Y CA -0.757 57.361 58.100 0.029 0.000 1.238 254 Y CB -0.191 38.286 38.460 0.028 0.000 1.179 254 Y HN 0.257 nan 8.280 nan 0.000 0.524 255 G N 0.545 109.416 108.800 0.119 0.000 2.562 255 G HA2 0.342 4.301 3.960 -0.001 0.000 0.233 255 G HA3 0.342 4.301 3.960 -0.001 0.000 0.233 255 G C 0.569 175.501 174.900 0.054 0.000 1.266 255 G CA 0.444 45.591 45.100 0.079 0.000 0.852 255 G HN 0.380 nan 8.290 nan 0.000 0.581 256 G N -1.117 107.711 108.800 0.046 0.000 3.217 256 G HA2 0.874 4.834 3.960 -0.001 0.000 0.213 256 G HA3 0.874 4.834 3.960 -0.001 0.000 0.213 256 G C 0.266 175.176 174.900 0.017 0.000 1.294 256 G CA 0.014 45.130 45.100 0.026 0.000 0.987 256 G HN 2.100 nan 8.290 nan 0.000 0.584 257 G N -1.707 107.092 108.800 -0.001 0.000 2.699 257 G HA2 0.082 4.041 3.960 -0.001 0.000 0.686 257 G HA3 0.082 4.041 3.960 -0.001 0.000 0.686 257 G C 0.592 175.451 174.900 -0.069 0.000 1.301 257 G CA 0.154 45.246 45.100 -0.012 0.000 0.816 257 G HN 1.308 nan 8.290 nan 0.000 0.595 258 I N -0.035 120.438 120.570 -0.162 0.000 2.264 258 I HA 0.066 4.236 4.170 -0.001 0.000 0.248 258 I C 1.768 177.649 176.117 -0.394 0.000 1.111 258 I CA 1.415 62.515 61.300 -0.333 0.000 1.382 258 I CB -0.307 37.372 38.000 -0.535 0.000 1.060 258 I HN 0.417 nan 8.210 nan 0.000 0.418 259 F N 1.596 121.524 119.950 -0.036 0.000 2.898 259 F HA 0.504 5.031 4.527 -0.000 0.000 0.290 259 F C 1.201 176.948 175.800 -0.088 0.000 1.195 259 F CA -0.424 57.545 58.000 -0.051 0.000 1.387 259 F CB -1.382 37.603 39.000 -0.025 0.000 0.976 259 F HN -0.051 nan 8.300 nan 0.000 0.510 260 A N 0.806 123.625 122.820 -0.002 0.000 2.608 260 A HA 0.039 4.358 4.320 -0.001 0.000 0.239 260 A C 1.428 178.934 177.584 -0.129 0.000 1.018 260 A CA 0.561 52.570 52.037 -0.046 0.000 0.766 260 A CB -0.214 18.749 19.000 -0.061 0.000 0.928 260 A HN 0.791 nan 8.150 nan 0.000 0.512 261 K N -0.582 119.780 120.400 -0.063 0.000 3.606 261 K HA -0.266 4.054 4.320 -0.001 0.000 0.279 261 K C 1.134 177.701 176.600 -0.056 0.000 1.137 261 K CA 2.379 58.625 56.287 -0.069 0.000 1.058 261 K CB -1.857 30.578 32.500 -0.108 0.000 1.343 261 K HN 1.208 nan 8.250 nan 0.000 0.462 262 T N -3.496 111.022 114.554 -0.061 0.000 2.980 262 T HA 0.424 4.774 4.350 -0.001 0.000 0.252 262 T C 0.785 175.556 174.700 0.119 0.000 0.962 262 T CA 0.875 62.993 62.100 0.029 0.000 0.932 262 T CB 1.209 70.082 68.868 0.009 0.000 1.188 262 T HN 0.968 nan 8.240 nan 0.000 0.500 263 G N 0.046 108.905 108.800 0.099 0.000 2.699 263 G HA2 0.352 4.311 3.960 -0.001 0.000 0.686 263 G HA3 0.352 4.311 3.960 -0.001 0.000 0.686 263 G C -0.067 174.708 174.900 -0.208 0.000 1.301 263 G CA -0.481 44.627 45.100 0.015 0.000 0.816 263 G HN 0.990 nan 8.290 nan 0.000 0.595 264 G N -0.828 107.504 108.800 -0.779 0.000 2.425 264 G HA2 0.737 4.696 3.960 -0.001 0.000 0.302 264 G HA3 0.737 4.696 3.960 -0.001 0.000 0.302 264 G C -1.022 173.295 174.900 -0.972 0.000 1.159 264 G CA -0.491 43.712 45.100 -1.495 0.000 0.865 264 G HN 0.862 nan 8.290 nan 0.000 0.515 265 Y N -0.318 119.753 120.300 -0.382 0.000 2.562 265 Y HA 0.387 4.936 4.550 -0.000 0.000 0.345 265 Y C -0.274 175.557 175.900 -0.115 0.000 1.045 265 Y CA -1.072 56.938 58.100 -0.150 0.000 1.028 265 Y CB 2.498 40.917 38.460 -0.068 0.000 1.297 265 Y HN 0.384 nan 8.280 nan 0.000 0.463 266 L N 4.599 125.870 121.223 0.080 0.000 2.259 266 L HA 0.631 4.971 4.340 -0.001 0.000 0.288 266 L C -1.535 175.373 176.870 0.064 0.000 1.051 266 L CA -0.555 54.309 54.840 0.041 0.000 0.824 266 L CB 0.201 42.264 42.059 0.006 0.000 1.206 266 L HN 0.502 nan 8.230 nan 0.000 0.429 267 V N 4.670 124.616 119.914 0.054 0.000 2.444 267 V HA 0.343 4.463 4.120 -0.001 0.000 0.294 267 V C 0.435 176.546 176.094 0.029 0.000 1.022 267 V CA -0.911 61.413 62.300 0.041 0.000 0.850 267 V CB 1.355 33.201 31.823 0.039 0.000 0.992 267 V HN 0.913 nan 8.190 nan 0.000 0.426 268 N N 3.677 122.390 118.700 0.021 0.000 2.707 268 N HA -0.229 4.510 4.740 -0.001 0.000 0.253 268 N C 1.108 176.628 175.510 0.017 0.000 0.998 268 N CA 0.637 53.696 53.050 0.016 0.000 0.751 268 N CB -0.718 37.778 38.487 0.015 0.000 0.920 268 N HN 1.501 nan 8.380 nan 0.000 0.539 269 G N -1.087 107.723 108.800 0.017 0.000 2.155 269 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.257 269 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.257 269 G C -0.069 174.845 174.900 0.023 0.000 0.983 269 G CA 0.952 46.062 45.100 0.016 0.000 0.676 269 G HN 0.521 nan 8.290 nan 0.000 0.528 270 K N -0.540 119.879 120.400 0.031 0.000 2.385 270 K HA 0.649 4.968 4.320 -0.001 0.000 0.248 270 K C -0.636 175.997 176.600 0.057 0.000 0.955 270 K CA -0.490 55.824 56.287 0.044 0.000 0.816 270 K CB 2.104 34.631 32.500 0.046 0.000 1.250 270 K HN 0.059 nan 8.250 nan 0.000 0.434 271 T N 1.903 116.508 114.554 0.084 0.000 2.758 271 T HA 0.475 4.825 4.350 -0.001 0.000 0.285 271 T C -1.077 173.750 174.700 0.213 0.000 0.981 271 T CA -0.608 61.559 62.100 0.112 0.000 0.965 271 T CB 0.214 69.177 68.868 0.158 0.000 0.927 271 T HN 0.744 nan 8.240 nan 0.000 0.448 272 R N 2.788 123.397 120.500 0.182 0.000 2.734 272 R HA 0.571 4.911 4.340 -0.001 0.000 0.271 272 R C -1.239 175.211 176.300 0.250 0.000 1.021 272 R CA -1.234 55.035 56.100 0.280 0.000 0.893 272 R CB 1.274 31.665 30.300 0.152 0.000 1.244 272 R HN 0.583 nan 8.270 nan 0.000 0.464 273 K N 1.831 122.440 120.400 0.348 0.000 2.087 273 K HA 0.383 4.703 4.320 -0.001 0.000 0.255 273 K C -0.414 176.301 176.600 0.192 0.000 0.988 273 K CA -0.837 55.627 56.287 0.295 0.000 0.915 273 K CB 1.083 33.750 32.500 0.278 0.000 1.043 273 K HN 0.436 nan 8.250 nan 0.000 0.457 274 L N 1.812 123.136 121.223 0.168 0.000 2.467 274 L HA 0.094 4.433 4.340 -0.001 0.000 0.270 274 L C 0.609 177.646 176.870 0.278 0.000 1.205 274 L CA -0.364 54.558 54.840 0.136 0.000 0.828 274 L CB 0.028 42.121 42.059 0.058 0.000 1.101 274 L HN 0.712 nan 8.230 nan 0.000 0.479 275 H N 3.051 122.200 119.070 0.130 0.000 2.562 275 H HA 0.143 4.699 4.556 -0.001 0.000 0.352 275 H C -1.855 173.522 175.328 0.081 0.000 1.125 275 H CA -1.269 54.860 56.048 0.134 0.000 1.379 275 H CB 1.421 31.211 29.762 0.047 0.000 1.464 275 H HN 0.258 nan 8.280 nan 0.000 0.563 276 P HA -0.239 nan 4.420 nan 0.000 0.216 276 P C 1.312 178.520 177.300 -0.154 0.000 1.154 276 P CA 1.728 64.618 63.100 -0.351 0.000 0.865 276 P CB 0.189 31.583 31.700 -0.510 0.000 0.789 277 R N 0.388 120.990 120.500 0.169 0.000 2.096 277 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 277 R C 2.058 178.322 176.300 -0.061 0.000 1.127 277 R CA 1.628 57.778 56.100 0.083 0.000 0.968 277 R CB -0.799 29.614 30.300 0.189 0.000 0.861 277 R HN 0.208 nan 8.270 nan 0.000 0.440 278 E N -0.668 119.541 120.200 0.016 0.000 2.106 278 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 278 E C 2.118 178.629 176.600 -0.147 0.000 0.984 278 E CA 1.309 57.675 56.400 -0.057 0.000 0.806 278 E CB -0.151 29.540 29.700 -0.015 0.000 0.750 278 E HN 0.397 nan 8.360 nan 0.000 0.458 279 C N 0.958 120.143 119.300 -0.191 0.000 2.429 279 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 279 C C 2.958 177.614 174.990 -0.556 0.000 1.262 279 C CA 0.843 59.692 59.018 -0.281 0.000 1.733 279 C CB -1.022 26.589 27.740 -0.215 0.000 2.010 279 C HN 0.530 nan 8.230 nan 0.000 0.483 280 A N 0.690 122.941 122.820 -0.947 0.000 1.892 280 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 280 A C 2.225 179.659 177.584 -0.250 0.000 1.188 280 A CA 1.792 53.267 52.037 -0.936 0.000 0.631 280 A CB -0.572 18.024 19.000 -0.673 0.000 0.822 280 A HN 0.680 nan 8.150 nan 0.000 0.447 281 R N -1.006 119.389 120.500 -0.174 0.000 2.081 281 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 281 R C 1.976 178.242 176.300 -0.057 0.000 1.131 281 R CA 1.365 57.423 56.100 -0.070 0.000 0.960 281 R CB -0.596 29.663 30.300 -0.067 0.000 0.856 281 R HN 0.361 nan 8.270 nan 0.000 0.436 282 V N 0.931 120.789 119.914 -0.094 0.000 2.568 282 V HA -0.207 3.913 4.120 -0.001 0.000 0.253 282 V C 1.917 178.005 176.094 -0.010 0.000 1.072 282 V CA 1.379 63.640 62.300 -0.064 0.000 1.084 282 V CB -0.201 31.572 31.823 -0.083 0.000 0.676 282 V HN 0.341 nan 8.190 nan 0.000 0.469 283 M N -1.093 118.519 119.600 0.021 0.000 2.428 283 M HA 0.302 4.782 4.480 -0.001 0.000 0.239 283 M C 1.641 178.047 176.300 0.176 0.000 1.121 283 M CA 1.002 56.390 55.300 0.148 0.000 1.019 283 M CB -0.056 32.709 32.600 0.274 0.000 1.485 283 M HN 0.477 nan 8.290 nan 0.000 0.484 284 G N 0.304 109.163 108.800 0.099 0.000 2.157 284 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 284 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 284 G C -0.300 174.584 174.900 -0.026 0.000 0.979 284 G CA -0.329 44.779 45.100 0.012 0.000 0.650 284 G HN 0.405 nan 8.290 nan 0.000 0.529 285 Y N 1.970 122.236 120.300 -0.056 0.000 2.359 285 Y HA 0.436 4.986 4.550 -0.000 0.000 0.330 285 Y C -1.186 174.712 175.900 -0.003 0.000 1.143 285 Y CA -1.693 56.382 58.100 -0.042 0.000 1.318 285 Y CB 0.747 39.178 38.460 -0.049 0.000 1.234 285 Y HN 0.046 nan 8.280 nan 0.000 0.522 286 P HA 0.003 nan 4.420 nan 0.000 0.275 286 P C -0.205 177.192 177.300 0.161 0.000 1.227 286 P CA -0.175 62.991 63.100 0.109 0.000 0.781 286 P CB 1.182 32.933 31.700 0.085 0.000 0.906 287 D N 1.168 121.629 120.400 0.101 0.000 2.311 287 D HA -0.120 4.520 4.640 -0.001 0.000 0.212 287 D C 1.621 177.985 176.300 0.106 0.000 0.972 287 D CA 1.435 55.492 54.000 0.096 0.000 0.887 287 D CB -0.257 40.572 40.800 0.048 0.000 0.915 287 D HN 0.447 nan 8.370 nan 0.000 0.497 288 S N -0.854 114.908 115.700 0.103 0.000 2.607 288 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 288 S C 0.612 175.261 174.600 0.081 0.000 0.969 288 S CA -0.451 57.790 58.200 0.068 0.000 0.927 288 S CB -0.476 62.750 63.200 0.044 0.000 0.772 288 S HN 0.224 nan 8.310 nan 0.000 0.533 289 Y N 3.277 123.612 120.300 0.058 0.000 2.359 289 Y HA 0.383 4.933 4.550 -0.001 0.000 0.334 289 Y C -0.031 175.904 175.900 0.058 0.000 1.058 289 Y CA -0.852 57.291 58.100 0.071 0.000 1.244 289 Y CB 0.581 39.179 38.460 0.229 0.000 1.187 289 Y HN 0.034 nan 8.280 nan 0.000 0.510 290 K N 6.660 126.789 120.400 -0.451 0.000 2.285 290 K HA 0.372 4.692 4.320 -0.001 0.000 0.286 290 K C -0.478 176.015 176.600 -0.178 0.000 1.072 290 K CA -0.718 55.419 56.287 -0.251 0.000 0.913 290 K CB 0.843 33.170 32.500 -0.289 0.000 1.067 290 K HN 0.550 nan 8.250 nan 0.000 0.479 291 V N 0.393 120.360 119.914 0.088 0.000 3.083 291 V HA 0.152 4.272 4.120 -0.001 0.000 0.306 291 V C 0.488 176.614 176.094 0.053 0.000 1.077 291 V CA -0.691 61.717 62.300 0.181 0.000 1.073 291 V CB 1.057 33.059 31.823 0.299 0.000 1.081 291 V HN 0.760 nan 8.190 nan 0.000 0.474 292 H N 4.850 123.910 119.070 -0.018 0.000 2.815 292 H HA 0.232 4.788 4.556 -0.001 0.000 0.350 292 H C -1.631 173.667 175.328 -0.050 0.000 1.080 292 H CA -0.884 55.142 56.048 -0.038 0.000 1.433 292 H CB 1.878 31.610 29.762 -0.050 0.000 1.432 292 H HN 0.617 nan 8.280 nan 0.000 0.592 293 P HA -0.112 nan 4.420 nan 0.000 0.222 293 P C 0.438 177.782 177.300 0.073 0.000 1.147 293 P CA 0.585 63.647 63.100 -0.063 0.000 0.790 293 P CB 0.338 31.947 31.700 -0.152 0.000 0.780 294 S N 0.311 116.191 115.700 0.300 0.000 2.411 294 S HA 0.220 4.689 4.470 -0.001 0.000 0.294 294 S C 1.474 176.048 174.600 -0.044 0.000 1.115 294 S CA -0.208 58.032 58.200 0.066 0.000 1.071 294 S CB -0.025 63.119 63.200 -0.093 0.000 0.967 294 S HN 0.196 nan 8.310 nan 0.000 0.488 295 T N 2.690 117.194 114.554 -0.083 0.000 2.720 295 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 295 T C 1.976 176.587 174.700 -0.148 0.000 1.037 295 T CA 1.829 63.808 62.100 -0.201 0.000 1.144 295 T CB -0.681 68.094 68.868 -0.154 0.000 0.864 295 T HN 0.523 nan 8.240 nan 0.000 0.444 296 S N 0.451 116.136 115.700 -0.026 0.000 2.356 296 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 296 S C 2.344 176.903 174.600 -0.068 0.000 1.032 296 S CA 0.967 59.192 58.200 0.042 0.000 1.005 296 S CB -0.491 62.703 63.200 -0.011 0.000 0.867 296 S HN 0.431 nan 8.310 nan 0.000 0.449 297 Q N 0.797 120.454 119.800 -0.238 0.000 2.124 297 Q HA 0.045 4.385 4.340 -0.001 0.000 0.202 297 Q C 2.434 178.291 176.000 -0.239 0.000 0.977 297 Q CA 1.440 57.023 55.803 -0.367 0.000 0.850 297 Q CB -0.945 27.319 28.738 -0.789 0.000 0.901 297 Q HN 0.630 nan 8.270 nan 0.000 0.429 298 A N -0.130 122.584 122.820 -0.177 0.000 1.902 298 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 298 A C 1.836 179.414 177.584 -0.010 0.000 1.181 298 A CA 1.280 53.247 52.037 -0.117 0.000 0.623 298 A CB -0.770 18.168 19.000 -0.103 0.000 0.818 298 A HN 0.315 nan 8.150 nan 0.000 0.443 299 Y N 0.017 120.341 120.300 0.039 0.000 2.242 299 Y HA -0.140 4.410 4.550 -0.001 0.000 0.291 299 Y C 2.387 178.290 175.900 0.004 0.000 1.137 299 Y CA 1.548 59.688 58.100 0.067 0.000 1.181 299 Y CB -0.310 38.162 38.460 0.021 0.000 0.989 299 Y HN 0.351 nan 8.280 nan 0.000 0.527 300 K N 0.433 120.876 120.400 0.071 0.000 2.057 300 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 300 K C 1.845 178.387 176.600 -0.098 0.000 1.049 300 K CA 1.780 58.017 56.287 -0.082 0.000 0.931 300 K CB -0.108 32.283 32.500 -0.182 0.000 0.714 300 K HN 0.423 nan 8.250 nan 0.000 0.440 301 Q N -0.609 119.113 119.800 -0.129 0.000 2.084 301 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 301 Q C 2.003 177.868 176.000 -0.225 0.000 0.978 301 Q CA 1.611 57.294 55.803 -0.200 0.000 0.844 301 Q CB -0.134 28.419 28.738 -0.309 0.000 0.898 301 Q HN 0.259 nan 8.270 nan 0.000 0.426 302 F N 0.360 120.263 119.950 -0.079 0.000 2.259 302 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 302 F C 2.302 178.082 175.800 -0.034 0.000 1.088 302 F CA 1.054 58.988 58.000 -0.110 0.000 1.358 302 F CB -0.890 38.039 39.000 -0.119 0.000 1.040 302 F HN 0.115 nan 8.300 nan 0.000 0.505 303 G N 0.691 109.579 108.800 0.147 0.000 2.476 303 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.218 303 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.218 303 G C 1.104 176.030 174.900 0.044 0.000 1.164 303 G CA 1.272 46.419 45.100 0.078 0.000 0.768 303 G HN 0.456 nan 8.290 nan 0.000 0.560 304 N N -0.414 118.294 118.700 0.013 0.000 2.321 304 N HA 0.234 4.974 4.740 -0.001 0.000 0.242 304 N C 0.457 175.999 175.510 0.052 0.000 1.141 304 N CA 0.208 53.273 53.050 0.024 0.000 0.864 304 N CB 0.506 39.002 38.487 0.014 0.000 1.100 304 N HN 0.231 nan 8.380 nan 0.000 0.510 305 S N -0.806 114.942 115.700 0.081 0.000 2.481 305 S HA 0.596 5.066 4.470 -0.001 0.000 0.267 305 S C -0.235 174.449 174.600 0.142 0.000 1.174 305 S CA -0.475 57.804 58.200 0.131 0.000 1.027 305 S CB 0.610 63.903 63.200 0.154 0.000 1.117 305 S HN 0.043 nan 8.310 nan 0.000 0.495 306 V N 0.317 120.337 119.914 0.177 0.000 3.102 306 V HA 0.611 4.731 4.120 -0.001 0.000 0.312 306 V C -1.153 175.002 176.094 0.103 0.000 1.135 306 V CA -0.760 61.599 62.300 0.099 0.000 1.022 306 V CB 2.175 33.992 31.823 -0.011 0.000 1.056 306 V HN 0.651 nan 8.190 nan 0.000 0.436 307 V N 6.951 126.900 119.914 0.058 0.000 2.352 307 V HA 0.142 4.262 4.120 -0.001 0.000 0.253 307 V C 1.610 177.648 176.094 -0.094 0.000 1.083 307 V CA -0.149 62.168 62.300 0.028 0.000 0.993 307 V CB 0.180 32.038 31.823 0.058 0.000 1.111 307 V HN 0.750 nan 8.190 nan 0.000 0.490 308 I N 3.883 124.341 120.570 -0.186 0.000 2.103 308 I HA -0.332 3.838 4.170 -0.001 0.000 0.241 308 I C 2.201 178.166 176.117 -0.253 0.000 1.036 308 I CA 2.079 63.200 61.300 -0.298 0.000 1.300 308 I CB -1.204 36.549 38.000 -0.411 0.000 1.010 308 I HN 0.607 nan 8.210 nan 0.000 0.406 309 N N 0.736 119.318 118.700 -0.197 0.000 2.037 309 N HA -0.171 4.568 4.740 -0.001 0.000 0.196 309 N C 1.891 177.225 175.510 -0.294 0.000 1.034 309 N CA 1.584 54.492 53.050 -0.238 0.000 0.861 309 N CB -0.817 37.636 38.487 -0.058 0.000 1.039 309 N HN 0.229 nan 8.380 nan 0.000 0.427 310 V N 0.500 120.336 119.914 -0.130 0.000 2.287 310 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 310 V C 2.212 178.158 176.094 -0.247 0.000 1.053 310 V CA 1.244 63.445 62.300 -0.164 0.000 1.027 310 V CB -0.612 31.102 31.823 -0.183 0.000 0.646 310 V HN 0.212 nan 8.190 nan 0.000 0.447 311 L N -0.328 120.745 121.223 -0.250 0.000 2.043 311 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 311 L C 2.571 179.362 176.870 -0.131 0.000 1.075 311 L CA 1.890 56.602 54.840 -0.213 0.000 0.752 311 L CB -0.928 40.879 42.059 -0.420 0.000 0.891 311 L HN 0.397 nan 8.230 nan 0.000 0.432 312 Q N -2.013 117.643 119.800 -0.240 0.000 2.061 312 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 312 Q C 2.224 178.133 176.000 -0.152 0.000 0.984 312 Q CA 2.003 57.665 55.803 -0.235 0.000 0.846 312 Q CB -0.337 28.169 28.738 -0.388 0.000 0.902 312 Q HN 0.457 nan 8.270 nan 0.000 0.421 313 Y N 0.317 120.590 120.300 -0.046 0.000 2.224 313 Y HA -0.189 4.361 4.550 -0.001 0.000 0.289 313 Y C 2.005 177.891 175.900 -0.024 0.000 1.146 313 Y CA 0.766 58.847 58.100 -0.031 0.000 1.182 313 Y CB -0.317 38.096 38.460 -0.079 0.000 0.983 313 Y HN 0.133 nan 8.280 nan 0.000 0.524 314 I N -0.861 119.737 120.570 0.048 0.000 2.286 314 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 314 I C 2.545 178.651 176.117 -0.019 0.000 1.104 314 I CA 1.024 62.306 61.300 -0.030 0.000 1.397 314 I CB -0.597 37.337 38.000 -0.110 0.000 1.072 314 I HN 0.149 nan 8.210 nan 0.000 0.417 315 A N 0.225 123.071 122.820 0.044 0.000 1.902 315 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 315 A C 2.291 179.918 177.584 0.072 0.000 1.181 315 A CA 1.547 53.617 52.037 0.054 0.000 0.623 315 A CB -1.059 17.996 19.000 0.091 0.000 0.818 315 A HN 0.522 nan 8.150 nan 0.000 0.443 316 Y N 1.176 121.476 120.300 0.001 0.000 2.224 316 Y HA -0.210 4.339 4.550 -0.000 0.000 0.289 316 Y C 2.040 177.960 175.900 0.033 0.000 1.146 316 Y CA 2.127 60.238 58.100 0.019 0.000 1.182 316 Y CB -0.185 38.296 38.460 0.035 0.000 0.983 316 Y HN 0.346 nan 8.280 nan 0.000 0.524 317 N N 0.198 118.990 118.700 0.153 0.000 2.331 317 N HA -0.096 4.644 4.740 -0.001 0.000 0.180 317 N C 1.782 177.376 175.510 0.140 0.000 1.019 317 N CA 1.377 54.471 53.050 0.073 0.000 0.881 317 N CB -0.253 38.229 38.487 -0.009 0.000 0.972 317 N HN 0.434 nan 8.380 nan 0.000 0.435 318 I N -0.061 120.597 120.570 0.148 0.000 2.252 318 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 318 I C 2.281 178.461 176.117 0.106 0.000 1.102 318 I CA 1.115 62.513 61.300 0.162 0.000 1.385 318 I CB -0.516 37.446 38.000 -0.064 0.000 1.064 318 I HN 0.155 nan 8.210 nan 0.000 0.414 319 G N 0.070 108.859 108.800 -0.019 0.000 2.433 319 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 319 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 319 G C 1.730 176.567 174.900 -0.105 0.000 1.186 319 G CA 0.905 45.960 45.100 -0.075 0.000 0.779 319 G HN 0.338 nan 8.290 nan 0.000 0.543 320 S N 0.975 116.553 115.700 -0.203 0.000 2.369 320 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 320 S C 2.745 177.317 174.600 -0.047 0.000 1.043 320 S CA 1.770 59.872 58.200 -0.164 0.000 1.074 320 S CB -0.547 62.545 63.200 -0.179 0.000 0.962 320 S HN 0.400 nan 8.310 nan 0.000 0.433 321 S N 1.645 117.329 115.700 -0.025 0.000 2.353 321 S HA -0.047 4.422 4.470 -0.001 0.000 0.222 321 S C 1.869 176.454 174.600 -0.025 0.000 1.035 321 S CA 1.201 59.373 58.200 -0.046 0.000 1.025 321 S CB -0.626 62.497 63.200 -0.128 0.000 0.902 321 S HN 0.337 nan 8.310 nan 0.000 0.440 322 L N 1.700 122.925 121.223 0.004 0.000 2.129 322 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 322 L C 1.898 178.775 176.870 0.012 0.000 1.087 322 L CA 0.967 55.823 54.840 0.026 0.000 0.757 322 L CB -0.571 41.539 42.059 0.086 0.000 0.896 322 L HN 0.313 nan 8.230 nan 0.000 0.434 323 N N -0.640 118.069 118.700 0.014 0.000 2.446 323 N HA -0.065 4.675 4.740 -0.001 0.000 0.179 323 N C 0.286 175.822 175.510 0.044 0.000 1.054 323 N CA 0.308 53.365 53.050 0.011 0.000 0.905 323 N CB 0.063 38.547 38.487 -0.006 0.000 0.973 323 N HN 0.098 nan 8.380 nan 0.000 0.448 324 F N 2.583 122.483 119.950 -0.084 0.000 2.439 324 F HA 0.171 4.698 4.527 -0.000 0.000 0.356 324 F C -0.021 175.725 175.800 -0.090 0.000 1.161 324 F CA -0.377 57.575 58.000 -0.081 0.000 1.151 324 F CB 0.111 39.063 39.000 -0.079 0.000 1.222 324 F HN -0.258 nan 8.300 nan 0.000 0.558 325 K N 7.477 127.573 120.400 -0.506 0.000 2.992 325 K HA 0.247 4.566 4.320 -0.001 0.000 0.178 325 K C -2.393 173.866 176.600 -0.567 0.000 1.122 325 K CA -1.401 54.603 56.287 -0.471 0.000 0.926 325 K CB 0.479 32.802 32.500 -0.294 0.000 1.121 325 K HN 0.403 nan 8.250 nan 0.000 0.610 326 P HA 0.017 nan 4.420 nan 0.000 0.271 326 P C -0.334 176.762 177.300 -0.339 0.000 1.244 326 P CA -0.133 62.684 63.100 -0.472 0.000 0.793 326 P CB 0.629 32.059 31.700 -0.449 0.000 0.984 327 Y N 0.000 120.214 120.300 -0.144 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 327 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758