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 2d2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N 3.290 117.850 114.554 0.010 0.000 2.881 2 T HA 0.815 5.163 4.350 -0.004 0.000 0.290 2 T C -0.251 174.452 174.700 0.005 0.000 1.000 2 T CA -0.544 61.566 62.100 0.016 0.000 0.978 2 T CB 2.099 70.981 68.868 0.025 0.000 0.997 2 T HN 0.631 nan 8.240 nan 0.000 0.443 3 I N -0.261 120.307 120.570 -0.003 0.000 2.562 3 I HA 0.722 4.890 4.170 -0.004 0.000 0.301 3 I C -0.401 175.690 176.117 -0.044 0.000 1.003 3 I CA -1.335 59.954 61.300 -0.019 0.000 1.127 3 I CB 1.664 39.653 38.000 -0.018 0.000 1.304 3 I HN 0.340 nan 8.210 nan 0.000 0.446 4 R N 4.009 124.479 120.500 -0.050 0.000 2.308 4 R HA 0.645 4.983 4.340 -0.004 0.000 0.305 4 R C -1.063 175.155 176.300 -0.136 0.000 1.053 4 R CA -0.588 55.466 56.100 -0.076 0.000 0.957 4 R CB 1.724 32.002 30.300 -0.038 0.000 1.022 4 R HN 0.528 nan 8.270 nan 0.000 0.461 5 V N 1.851 121.654 119.914 -0.185 0.000 2.604 5 V HA 0.725 4.843 4.120 -0.004 0.000 0.305 5 V C -0.359 175.574 176.094 -0.269 0.000 1.043 5 V CA -0.907 61.242 62.300 -0.251 0.000 0.888 5 V CB 1.857 33.521 31.823 -0.265 0.000 0.995 5 V HN 0.907 nan 8.190 nan 0.000 0.429 6 A N 4.851 127.455 122.820 -0.361 0.000 2.371 6 A HA 0.902 5.219 4.320 -0.004 0.000 0.311 6 A C -0.915 176.486 177.584 -0.304 0.000 1.068 6 A CA -0.590 51.245 52.037 -0.338 0.000 0.744 6 A CB 1.088 19.694 19.000 -0.656 0.000 1.239 6 A HN 0.765 nan 8.150 nan 0.000 0.435 7 I N 1.954 122.448 120.570 -0.127 0.000 2.331 7 I HA 0.229 4.397 4.170 -0.004 0.000 0.292 7 I C -0.117 176.032 176.117 0.054 0.000 0.998 7 I CA -0.450 60.806 61.300 -0.075 0.000 1.267 7 I CB 1.496 39.537 38.000 0.068 0.000 1.386 7 I HN 0.665 nan 8.210 nan 0.000 0.476 8 N N 4.717 123.443 118.700 0.043 0.000 2.469 8 N HA 0.576 5.314 4.740 -0.004 0.000 0.253 8 N C -0.322 175.312 175.510 0.207 0.000 0.970 8 N CA 0.089 53.258 53.050 0.198 0.000 0.940 8 N CB 1.216 39.851 38.487 0.246 0.000 1.128 8 N HN 0.849 nan 8.380 nan 0.000 0.503 9 G N 2.948 111.893 108.800 0.242 0.000 2.860 9 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.547 9 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.547 9 G C -0.657 174.415 174.900 0.287 0.000 1.103 9 G CA -0.796 44.442 45.100 0.231 0.000 1.126 9 G HN 0.498 nan 8.290 nan 0.000 0.490 10 F N 3.571 123.587 119.950 0.110 0.000 2.833 10 F HA 0.501 5.025 4.527 -0.005 0.000 0.327 10 F C 1.243 177.106 175.800 0.105 0.000 1.184 10 F CA -0.162 57.904 58.000 0.111 0.000 1.328 10 F CB -0.212 38.861 39.000 0.121 0.000 1.440 10 F HN 0.590 nan 8.300 nan 0.000 0.569 11 G N 0.959 109.809 108.800 0.083 0.000 2.630 11 G HA2 0.123 4.081 3.960 -0.004 0.000 0.223 11 G HA3 0.123 4.081 3.960 -0.004 0.000 0.223 11 G C 1.160 176.033 174.900 -0.044 0.000 1.434 11 G CA -0.349 44.763 45.100 0.019 0.000 1.057 11 G HN 0.119 nan 8.290 nan 0.000 0.570 12 R N -0.708 119.798 120.500 0.009 0.000 2.097 12 R HA -0.082 4.256 4.340 -0.004 0.000 0.236 12 R C 2.490 178.814 176.300 0.041 0.000 1.135 12 R CA 0.946 57.059 56.100 0.021 0.000 0.934 12 R CB -1.126 29.209 30.300 0.058 0.000 0.846 12 R HN 0.402 nan 8.270 nan 0.000 0.431 13 I N 0.225 120.843 120.570 0.080 0.000 2.226 13 I HA -0.131 4.036 4.170 -0.004 0.000 0.245 13 I C 2.455 178.644 176.117 0.119 0.000 1.100 13 I CA 1.547 62.927 61.300 0.133 0.000 1.374 13 I CB -1.932 36.171 38.000 0.172 0.000 1.057 13 I HN 0.245 nan 8.210 nan 0.000 0.413 14 G N 1.121 109.968 108.800 0.078 0.000 2.491 14 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 14 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 14 G C 1.874 176.805 174.900 0.052 0.000 1.180 14 G CA 0.573 45.745 45.100 0.120 0.000 0.774 14 G HN 0.346 nan 8.290 nan 0.000 0.562 15 R N 0.027 120.355 120.500 -0.287 0.000 2.115 15 R HA 0.044 4.382 4.340 -0.004 0.000 0.226 15 R C 2.339 178.588 176.300 -0.085 0.000 1.100 15 R CA 0.733 56.578 56.100 -0.425 0.000 0.980 15 R CB -0.355 29.579 30.300 -0.609 0.000 0.875 15 R HN 0.329 nan 8.270 nan 0.000 0.445 16 N N 0.689 119.391 118.700 0.004 0.000 2.106 16 N HA -0.165 4.572 4.740 -0.004 0.000 0.188 16 N C 1.679 177.190 175.510 0.002 0.000 1.029 16 N CA 1.181 54.266 53.050 0.058 0.000 0.848 16 N CB -0.156 38.400 38.487 0.116 0.000 1.007 16 N HN 0.083 nan 8.380 nan 0.000 0.423 17 F N 2.320 122.233 119.950 -0.063 0.000 2.095 17 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 17 F C 2.324 178.147 175.800 0.038 0.000 1.104 17 F CA 1.110 59.072 58.000 -0.063 0.000 1.232 17 F CB -0.490 38.492 39.000 -0.030 0.000 0.987 17 F HN -0.022 nan 8.300 nan 0.000 0.475 18 L N 0.289 121.671 121.223 0.264 0.000 1.989 18 L HA -0.266 4.072 4.340 -0.004 0.000 0.211 18 L C 2.722 179.771 176.870 0.299 0.000 1.071 18 L CA 1.920 56.965 54.840 0.340 0.000 0.749 18 L CB -0.530 41.871 42.059 0.570 0.000 0.890 18 L HN 0.187 nan 8.230 nan 0.000 0.431 19 R N -1.293 119.241 120.500 0.057 0.000 2.083 19 R HA -0.201 4.137 4.340 -0.004 0.000 0.237 19 R C 2.335 178.652 176.300 0.027 0.000 1.137 19 R CA 1.764 57.797 56.100 -0.110 0.000 0.951 19 R CB -0.678 29.433 30.300 -0.316 0.000 0.851 19 R HN 0.466 nan 8.270 nan 0.000 0.434 20 C N -0.663 118.489 119.300 -0.247 0.000 2.413 20 C HA -0.165 4.293 4.460 -0.004 0.000 0.276 20 C C 2.335 177.218 174.990 -0.177 0.000 1.236 20 C CA 0.339 59.095 59.018 -0.437 0.000 1.735 20 C CB -1.043 26.249 27.740 -0.745 0.000 2.031 20 C HN 0.678 nan 8.230 nan 0.000 0.474 21 W N 0.649 121.687 121.300 -0.436 0.000 2.317 21 W HA -0.181 4.479 4.660 -0.000 0.000 0.318 21 W C 2.007 178.408 176.519 -0.196 0.000 1.227 21 W CA 1.462 58.552 57.345 -0.425 0.000 1.269 21 W CB -0.895 28.188 29.460 -0.629 0.000 1.155 21 W HN 0.322 nan 8.180 nan 0.000 0.484 22 F N 0.338 120.216 119.950 -0.120 0.000 2.408 22 F HA 0.007 4.531 4.527 -0.006 0.000 0.300 22 F C 2.439 178.173 175.800 -0.111 0.000 1.090 22 F CA 1.647 59.534 58.000 -0.187 0.000 1.427 22 F CB -0.816 38.316 39.000 0.221 0.000 1.070 22 F HN 0.028 nan 8.300 nan 0.000 0.549 23 G N -0.989 107.880 108.800 0.114 0.000 2.986 23 G HA2 0.003 3.960 3.960 -0.004 0.000 0.213 23 G HA3 0.003 3.960 3.960 -0.004 0.000 0.213 23 G C 0.889 175.788 174.900 -0.002 0.000 1.156 23 G CA -0.282 44.886 45.100 0.113 0.000 0.763 23 G HN -0.110 nan 8.290 nan 0.000 0.547 24 R N 0.526 120.954 120.500 -0.120 0.000 2.543 24 R HA 0.153 4.491 4.340 -0.004 0.000 0.277 24 R C 1.425 177.641 176.300 -0.139 0.000 1.074 24 R CA -0.146 55.871 56.100 -0.138 0.000 1.076 24 R CB 0.909 31.088 30.300 -0.202 0.000 0.993 24 R HN 0.229 nan 8.270 nan 0.000 0.459 25 Q N 1.626 121.376 119.800 -0.084 0.000 1.956 25 Q HA -0.114 4.224 4.340 -0.004 0.000 0.208 25 Q C 0.188 176.131 176.000 -0.095 0.000 0.998 25 Q CA 1.701 57.463 55.803 -0.069 0.000 0.855 25 Q CB -0.079 28.634 28.738 -0.042 0.000 0.928 25 Q HN 0.550 nan 8.270 nan 0.000 0.418 26 N N -1.248 117.399 118.700 -0.088 0.000 2.509 26 N HA 0.565 5.303 4.740 -0.004 0.000 0.280 26 N C -1.106 174.357 175.510 -0.078 0.000 1.306 26 N CA -0.304 52.697 53.050 -0.083 0.000 0.782 26 N CB 2.326 40.786 38.487 -0.046 0.000 1.493 26 N HN 0.163 nan 8.380 nan 0.000 0.498 27 T N -0.900 113.628 114.554 -0.044 0.000 2.830 27 T HA 0.225 4.573 4.350 -0.004 0.000 0.322 27 T C -1.507 173.235 174.700 0.071 0.000 1.501 27 T CA -0.422 61.699 62.100 0.036 0.000 1.036 27 T CB 1.169 70.105 68.868 0.114 0.000 1.379 27 T HN 0.309 nan 8.240 nan 0.000 0.493 28 D N 2.149 122.600 120.400 0.085 0.000 2.462 28 D HA 0.339 4.976 4.640 -0.004 0.000 0.221 28 D C 0.056 176.402 176.300 0.076 0.000 1.173 28 D CA 0.194 54.230 54.000 0.060 0.000 0.831 28 D CB 0.279 41.095 40.800 0.027 0.000 1.001 28 D HN 0.388 nan 8.370 nan 0.000 0.499 29 L N 0.374 121.693 121.223 0.159 0.000 2.331 29 L HA 0.495 4.832 4.340 -0.004 0.000 0.275 29 L C 0.184 177.140 176.870 0.143 0.000 1.022 29 L CA -0.654 54.235 54.840 0.081 0.000 0.812 29 L CB 2.293 44.327 42.059 -0.041 0.000 1.257 29 L HN -0.239 nan 8.230 nan 0.000 0.435 30 E N 1.651 121.812 120.200 -0.065 0.000 2.373 30 E HA 0.305 4.652 4.350 -0.004 0.000 0.251 30 E C -1.547 174.886 176.600 -0.278 0.000 0.923 30 E CA -0.510 55.867 56.400 -0.038 0.000 0.798 30 E CB 1.971 31.686 29.700 0.025 0.000 1.303 30 E HN 0.305 nan 8.360 nan 0.000 0.412 31 V N 5.138 124.676 119.914 -0.627 0.000 2.470 31 V HA 0.033 4.151 4.120 -0.004 0.000 0.276 31 V C 1.165 177.145 176.094 -0.190 0.000 1.040 31 V CA 0.167 62.164 62.300 -0.504 0.000 1.008 31 V CB 0.935 32.340 31.823 -0.697 0.000 0.990 31 V HN 0.678 nan 8.190 nan 0.000 0.477 32 V N 1.898 121.739 119.914 -0.122 0.000 3.604 32 V HA 0.785 4.903 4.120 -0.004 0.000 0.277 32 V C 0.520 176.600 176.094 -0.024 0.000 1.399 32 V CA 0.627 62.891 62.300 -0.060 0.000 1.034 32 V CB 0.261 32.047 31.823 -0.061 0.000 0.824 32 V HN 0.879 nan 8.190 nan 0.000 0.439 33 A N 0.190 123.028 122.820 0.029 0.000 2.594 33 A HA 0.874 5.192 4.320 -0.004 0.000 0.295 33 A C -1.305 176.357 177.584 0.130 0.000 1.071 33 A CA -0.568 51.567 52.037 0.164 0.000 0.685 33 A CB 1.762 21.073 19.000 0.518 0.000 1.285 33 A HN 0.302 nan 8.150 nan 0.000 0.405 34 I N 1.554 122.206 120.570 0.137 0.000 2.499 34 I HA 0.318 4.485 4.170 -0.004 0.000 0.288 34 I C -0.756 175.441 176.117 0.133 0.000 1.048 34 I CA -0.709 60.610 61.300 0.033 0.000 1.062 34 I CB 2.333 40.160 38.000 -0.288 0.000 1.238 34 I HN 0.676 nan 8.210 nan 0.000 0.426 35 N N 5.867 124.689 118.700 0.204 0.000 2.424 35 N HA 0.392 5.130 4.740 -0.004 0.000 0.271 35 N C -1.367 174.248 175.510 0.175 0.000 0.985 35 N CA -0.232 52.945 53.050 0.212 0.000 0.921 35 N CB 1.197 39.864 38.487 0.299 0.000 1.149 35 N HN 0.729 nan 8.380 nan 0.000 0.492 36 N N 0.486 119.268 118.700 0.137 0.000 2.629 36 N HA 0.298 5.035 4.740 -0.004 0.000 0.279 36 N C 0.402 175.989 175.510 0.128 0.000 1.344 36 N CA -0.524 52.622 53.050 0.160 0.000 0.789 36 N CB 1.277 39.861 38.487 0.162 0.000 1.508 36 N HN 0.524 nan 8.380 nan 0.000 0.516 37 T N -2.198 112.433 114.554 0.130 0.000 3.035 37 T HA 0.039 4.387 4.350 -0.004 0.000 0.259 37 T C 1.377 176.125 174.700 0.079 0.000 1.078 37 T CA 0.484 62.642 62.100 0.096 0.000 1.132 37 T CB -0.194 68.729 68.868 0.090 0.000 0.900 37 T HN 0.477 nan 8.240 nan 0.000 0.480 38 S N 2.341 118.094 115.700 0.088 0.000 2.430 38 S HA 0.483 4.951 4.470 -0.004 0.000 0.246 38 S C -0.372 174.262 174.600 0.057 0.000 1.155 38 S CA -0.591 57.649 58.200 0.068 0.000 1.054 38 S CB 0.136 63.379 63.200 0.071 0.000 1.154 38 S HN 0.520 nan 8.310 nan 0.000 0.482 39 D N -0.389 120.035 120.400 0.040 0.000 2.494 39 D HA 0.693 5.331 4.640 -0.004 0.000 0.259 39 D C 0.921 177.220 176.300 -0.002 0.000 1.109 39 D CA -0.410 53.605 54.000 0.024 0.000 1.040 39 D CB 0.535 41.343 40.800 0.014 0.000 1.175 39 D HN 0.536 nan 8.370 nan 0.000 0.584 40 A N -0.519 122.293 122.820 -0.013 0.000 1.969 40 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 40 A C 2.096 179.490 177.584 -0.317 0.000 1.169 40 A CA 1.432 53.438 52.037 -0.051 0.000 0.635 40 A CB -0.755 18.290 19.000 0.074 0.000 0.810 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 R N -0.596 119.610 120.500 -0.489 0.000 2.083 41 R HA -0.134 4.203 4.340 -0.004 0.000 0.237 41 R C 2.049 178.134 176.300 -0.360 0.000 1.137 41 R CA 2.127 57.688 56.100 -0.900 0.000 0.951 41 R CB -0.615 29.422 30.300 -0.438 0.000 0.851 41 R HN 0.461 nan 8.270 nan 0.000 0.434 42 T N 0.580 115.060 114.554 -0.124 0.000 2.788 42 T HA -0.079 4.269 4.350 -0.004 0.000 0.268 42 T C 1.760 176.541 174.700 0.135 0.000 1.044 42 T CA 1.233 63.352 62.100 0.033 0.000 1.139 42 T CB -0.213 68.685 68.868 0.050 0.000 0.867 42 T HN 0.464 nan 8.240 nan 0.000 0.454 43 A N 1.458 124.353 122.820 0.126 0.000 1.877 43 A HA 0.175 4.493 4.320 -0.004 0.000 0.216 43 A C 2.640 180.423 177.584 0.331 0.000 1.186 43 A CA 1.770 53.992 52.037 0.308 0.000 0.620 43 A CB -1.084 18.020 19.000 0.173 0.000 0.822 43 A HN 0.498 nan 8.150 nan 0.000 0.443 44 A N -1.064 121.849 122.820 0.154 0.000 1.930 44 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 44 A C 2.022 179.743 177.584 0.227 0.000 1.175 44 A CA 2.064 54.221 52.037 0.199 0.000 0.627 44 A CB -0.833 18.270 19.000 0.171 0.000 0.815 44 A HN 0.784 nan 8.150 nan 0.000 0.443 45 H N -0.230 118.916 119.070 0.127 0.000 2.326 45 H HA 0.073 4.627 4.556 -0.004 0.000 0.301 45 H C 1.648 177.118 175.328 0.236 0.000 1.081 45 H CA 1.828 58.004 56.048 0.215 0.000 1.334 45 H CB -0.194 29.659 29.762 0.152 0.000 1.385 45 H HN 0.338 nan 8.280 nan 0.000 0.504 46 L N -0.087 121.251 121.223 0.191 0.000 2.376 46 L HA -0.056 4.282 4.340 -0.004 0.000 0.219 46 L C 2.086 178.973 176.870 0.027 0.000 1.133 46 L CA 0.304 55.202 54.840 0.095 0.000 0.816 46 L CB -0.142 41.994 42.059 0.128 0.000 0.933 46 L HN 0.331 nan 8.230 nan 0.000 0.449 47 L N -0.289 120.992 121.223 0.096 0.000 2.131 47 L HA -0.113 4.225 4.340 -0.004 0.000 0.206 47 L C 2.293 179.194 176.870 0.051 0.000 1.087 47 L CA 1.651 56.542 54.840 0.084 0.000 0.767 47 L CB -0.290 41.954 42.059 0.308 0.000 0.917 47 L HN 0.181 nan 8.230 nan 0.000 0.441 48 E N -1.440 118.745 120.200 -0.024 0.000 2.076 48 E HA -0.136 4.212 4.350 -0.004 0.000 0.190 48 E C -0.271 176.006 176.600 -0.538 0.000 0.979 48 E CA 0.458 56.699 56.400 -0.265 0.000 0.807 48 E CB 0.042 29.444 29.700 -0.497 0.000 0.761 48 E HN 0.470 nan 8.360 nan 0.000 0.454 49 Y N 0.934 121.167 120.300 -0.113 0.000 2.385 49 Y HA 0.289 4.837 4.550 -0.003 0.000 0.341 49 Y C -0.415 175.435 175.900 -0.085 0.000 0.965 49 Y CA -0.821 57.205 58.100 -0.125 0.000 1.180 49 Y CB 1.126 39.434 38.460 -0.253 0.000 1.139 49 Y HN -0.131 nan 8.280 nan 0.000 0.502 50 D N 1.298 121.728 120.400 0.050 0.000 2.502 50 D HA 0.194 4.832 4.640 -0.004 0.000 0.249 50 D C 0.189 176.515 176.300 0.042 0.000 1.092 50 D CA -0.172 53.846 54.000 0.030 0.000 0.839 50 D CB 1.970 42.764 40.800 -0.010 0.000 1.264 50 D HN 0.497 nan 8.370 nan 0.000 0.511 51 S N 1.736 117.465 115.700 0.048 0.000 2.442 51 S HA -0.073 4.394 4.470 -0.004 0.000 0.236 51 S C 1.698 176.309 174.600 0.019 0.000 1.007 51 S CA 0.459 58.685 58.200 0.043 0.000 0.965 51 S CB 0.431 63.663 63.200 0.053 0.000 0.773 51 S HN 0.454 nan 8.310 nan 0.000 0.504 52 V N 0.302 120.221 119.914 0.008 0.000 3.048 52 V HA 0.237 4.355 4.120 -0.004 0.000 0.241 52 V C 1.609 177.675 176.094 -0.047 0.000 1.129 52 V CA 0.619 62.909 62.300 -0.016 0.000 1.128 52 V CB -0.088 31.731 31.823 -0.007 0.000 0.849 52 V HN 0.352 nan 8.190 nan 0.000 0.475 53 L N 0.100 121.295 121.223 -0.046 0.000 2.446 53 L HA 0.471 4.809 4.340 -0.004 0.000 0.219 53 L C 1.240 178.058 176.870 -0.086 0.000 1.116 53 L CA 0.884 55.664 54.840 -0.100 0.000 0.844 53 L CB -0.339 41.667 42.059 -0.088 0.000 0.970 53 L HN 0.513 nan 8.230 nan 0.000 0.457 54 G N 0.732 109.509 108.800 -0.039 0.000 2.760 54 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.246 54 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.246 54 G C -0.277 174.615 174.900 -0.014 0.000 1.359 54 G CA -0.476 44.614 45.100 -0.016 0.000 0.861 54 G HN 0.266 nan 8.290 nan 0.000 0.541 55 R N -0.566 119.930 120.500 -0.005 0.000 2.484 55 R HA 0.277 4.615 4.340 -0.004 0.000 0.293 55 R C 0.160 176.469 176.300 0.014 0.000 1.023 55 R CA -0.488 55.572 56.100 -0.066 0.000 1.037 55 R CB -0.097 30.167 30.300 -0.059 0.000 0.951 55 R HN 0.594 nan 8.270 nan 0.000 0.418 56 F N 5.581 125.409 119.950 -0.204 0.000 2.494 56 F HA 0.029 4.554 4.527 -0.004 0.000 0.369 56 F C 0.141 175.853 175.800 -0.147 0.000 1.098 56 F CA -0.866 57.049 58.000 -0.143 0.000 1.154 56 F CB -0.189 38.729 39.000 -0.136 0.000 1.103 56 F HN 0.578 nan 8.300 nan 0.000 0.549 57 N N 5.185 123.894 118.700 0.015 0.000 2.448 57 N HA 0.475 5.212 4.740 -0.004 0.000 0.250 57 N C -1.153 174.068 175.510 -0.483 0.000 1.136 57 N CA 0.067 53.004 53.050 -0.188 0.000 0.953 57 N CB 0.010 38.456 38.487 -0.069 0.000 1.251 57 N HN 0.724 nan 8.380 nan 0.000 0.502 58 A N 2.844 125.289 122.820 -0.626 0.000 2.567 58 A HA 0.208 4.526 4.320 -0.004 0.000 0.291 58 A C -1.747 175.563 177.584 -0.457 0.000 1.048 58 A CA -0.879 50.742 52.037 -0.694 0.000 0.661 58 A CB 0.949 19.125 19.000 -1.374 0.000 1.288 58 A HN 0.553 nan 8.150 nan 0.000 0.424 59 D N 1.577 121.782 120.400 -0.325 0.000 2.359 59 D HA 0.439 5.077 4.640 -0.004 0.000 0.250 59 D C -0.447 175.746 176.300 -0.179 0.000 1.264 59 D CA 0.870 54.754 54.000 -0.193 0.000 0.911 59 D CB 0.228 40.953 40.800 -0.124 0.000 1.056 59 D HN 0.408 nan 8.370 nan 0.000 0.499 60 I N 1.743 122.234 120.570 -0.132 0.000 2.406 60 I HA 0.273 4.441 4.170 -0.004 0.000 0.290 60 I C 0.307 176.449 176.117 0.041 0.000 0.999 60 I CA -0.427 60.846 61.300 -0.045 0.000 1.124 60 I CB 1.431 39.415 38.000 -0.028 0.000 1.289 60 I HN 0.213 nan 8.210 nan 0.000 0.441 61 S N 5.018 120.769 115.700 0.086 0.000 2.671 61 S HA 0.826 5.293 4.470 -0.004 0.000 0.277 61 S C -1.167 173.547 174.600 0.189 0.000 1.165 61 S CA -0.813 57.441 58.200 0.090 0.000 0.822 61 S CB 2.314 65.514 63.200 0.001 0.000 1.150 61 S HN 0.669 nan 8.310 nan 0.000 0.479 62 Y N -1.184 119.150 120.300 0.058 0.000 2.677 62 Y HA 0.803 5.350 4.550 -0.004 0.000 0.334 62 Y C -1.841 174.090 175.900 0.052 0.000 1.196 62 Y CA -0.879 57.258 58.100 0.061 0.000 1.059 62 Y CB 0.569 39.078 38.460 0.082 0.000 1.315 62 Y HN 0.919 nan 8.280 nan 0.000 0.455 63 D N -0.978 119.531 120.400 0.182 0.000 2.732 63 D HA 0.231 4.868 4.640 -0.004 0.000 0.292 63 D C 0.547 176.998 176.300 0.252 0.000 1.135 63 D CA -0.520 53.537 54.000 0.094 0.000 1.071 63 D CB 0.816 41.631 40.800 0.025 0.000 1.457 63 D HN 0.569 nan 8.370 nan 0.000 0.547 64 E N -0.563 119.733 120.200 0.160 0.000 2.136 64 E HA -0.232 4.116 4.350 -0.004 0.000 0.202 64 E C 0.122 176.804 176.600 0.137 0.000 1.019 64 E CA 1.972 58.462 56.400 0.150 0.000 0.819 64 E CB -0.282 29.475 29.700 0.096 0.000 0.739 64 E HN 0.651 nan 8.360 nan 0.000 0.458 65 N N -1.312 117.461 118.700 0.122 0.000 2.536 65 N HA 0.100 4.837 4.740 -0.004 0.000 0.286 65 N C -0.950 174.622 175.510 0.103 0.000 1.577 65 N CA 0.053 53.170 53.050 0.111 0.000 0.883 65 N CB 0.687 39.237 38.487 0.106 0.000 1.390 65 N HN -0.007 nan 8.380 nan 0.000 0.491 66 S N -0.377 115.393 115.700 0.116 0.000 2.615 66 S HA 0.692 5.160 4.470 -0.004 0.000 0.268 66 S C -1.317 173.367 174.600 0.140 0.000 1.146 66 S CA -1.125 57.131 58.200 0.093 0.000 0.818 66 S CB 0.682 63.916 63.200 0.057 0.000 1.111 66 S HN 0.500 nan 8.310 nan 0.000 0.465 67 I N -1.087 119.555 120.570 0.120 0.000 2.769 67 I HA 0.875 5.043 4.170 -0.004 0.000 0.298 67 I C -1.249 174.953 176.117 0.143 0.000 1.128 67 I CA -0.607 60.792 61.300 0.166 0.000 1.031 67 I CB 2.364 40.455 38.000 0.152 0.000 1.235 67 I HN 0.622 nan 8.210 nan 0.000 0.423 68 T N 4.307 118.944 114.554 0.138 0.000 2.861 68 T HA 0.635 4.983 4.350 -0.004 0.000 0.287 68 T C -0.834 173.917 174.700 0.085 0.000 1.003 68 T CA -0.532 61.639 62.100 0.117 0.000 0.977 68 T CB 2.040 70.955 68.868 0.078 0.000 0.996 68 T HN 0.471 nan 8.240 nan 0.000 0.448 69 V N 3.628 123.597 119.914 0.091 0.000 2.447 69 V HA 0.412 4.529 4.120 -0.004 0.000 0.292 69 V C 0.286 176.340 176.094 -0.067 0.000 1.021 69 V CA -1.064 61.174 62.300 -0.103 0.000 0.850 69 V CB 0.929 32.533 31.823 -0.365 0.000 1.005 69 V HN 1.106 nan 8.190 nan 0.000 0.426 70 N N 3.944 122.574 118.700 -0.115 0.000 2.727 70 N HA -0.255 4.483 4.740 -0.004 0.000 0.249 70 N C 1.218 176.765 175.510 0.062 0.000 1.048 70 N CA 0.593 53.617 53.050 -0.042 0.000 0.714 70 N CB -0.726 37.739 38.487 -0.037 0.000 0.959 70 N HN 1.396 nan 8.380 nan 0.000 0.544 71 G N -0.491 108.342 108.800 0.054 0.000 2.363 71 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.238 71 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.238 71 G C 0.059 175.028 174.900 0.115 0.000 1.062 71 G CA 0.666 45.808 45.100 0.070 0.000 0.629 71 G HN 0.416 nan 8.290 nan 0.000 0.514 72 K N 2.023 122.545 120.400 0.203 0.000 2.383 72 K HA 0.442 4.760 4.320 -0.004 0.000 0.286 72 K C -0.282 176.451 176.600 0.222 0.000 1.051 72 K CA 0.273 56.704 56.287 0.241 0.000 0.974 72 K CB 0.846 33.574 32.500 0.380 0.000 0.968 72 K HN 0.187 nan 8.250 nan 0.000 0.475 73 T N 4.013 118.650 114.554 0.138 0.000 2.829 73 T HA 0.440 4.788 4.350 -0.004 0.000 0.282 73 T C -0.069 174.678 174.700 0.078 0.000 0.990 73 T CA -0.528 61.631 62.100 0.100 0.000 1.028 73 T CB 0.635 69.531 68.868 0.046 0.000 0.951 73 T HN 0.375 nan 8.240 nan 0.000 0.460 74 M N 2.902 122.548 119.600 0.077 0.000 2.204 74 M HA 0.376 4.853 4.480 -0.004 0.000 0.293 74 M C -0.294 176.012 176.300 0.009 0.000 0.994 74 M CA -0.840 54.483 55.300 0.039 0.000 0.925 74 M CB 2.177 34.825 32.600 0.081 0.000 1.577 74 M HN 0.313 nan 8.290 nan 0.000 0.439 75 K N 2.837 123.207 120.400 -0.051 0.000 2.436 75 K HA 0.377 4.695 4.320 -0.004 0.000 0.275 75 K C -0.638 176.023 176.600 0.101 0.000 0.999 75 K CA -0.043 56.224 56.287 -0.033 0.000 0.980 75 K CB 0.888 33.210 32.500 -0.296 0.000 0.919 75 K HN 0.487 nan 8.250 nan 0.000 0.484 76 I N 3.022 123.666 120.570 0.124 0.000 2.441 76 I HA 0.327 4.494 4.170 -0.004 0.000 0.295 76 I C -0.025 176.201 176.117 0.181 0.000 0.994 76 I CA -0.669 60.704 61.300 0.120 0.000 1.144 76 I CB 1.541 39.581 38.000 0.067 0.000 1.314 76 I HN 0.334 nan 8.210 nan 0.000 0.445 77 V N 4.661 124.677 119.914 0.170 0.000 3.160 77 V HA 0.548 4.666 4.120 -0.004 0.000 0.310 77 V C -0.731 175.407 176.094 0.073 0.000 1.181 77 V CA -0.611 61.761 62.300 0.121 0.000 1.047 77 V CB 2.797 34.668 31.823 0.080 0.000 1.068 77 V HN 0.929 nan 8.190 nan 0.000 0.441 78 C N -0.488 118.830 119.300 0.029 0.000 3.354 78 C HA 0.595 5.053 4.460 -0.004 0.000 0.314 78 C C -1.249 173.743 174.990 0.003 0.000 1.019 78 C CA -0.819 58.221 59.018 0.036 0.000 1.293 78 C CB -0.617 27.152 27.740 0.047 0.000 1.747 78 C HN 0.800 nan 8.230 nan 0.000 0.580 79 D N 1.588 121.978 120.400 -0.018 0.000 2.492 79 D HA 0.313 4.951 4.640 -0.004 0.000 0.248 79 D C 0.696 176.995 176.300 -0.002 0.000 1.101 79 D CA -0.326 53.645 54.000 -0.048 0.000 0.840 79 D CB 1.999 42.714 40.800 -0.141 0.000 1.209 79 D HN 0.546 nan 8.370 nan 0.000 0.524 80 R N 1.062 121.575 120.500 0.022 0.000 2.316 80 R HA -0.020 4.317 4.340 -0.004 0.000 0.202 80 R C 0.496 176.848 176.300 0.086 0.000 1.029 80 R CA 0.394 56.542 56.100 0.080 0.000 1.018 80 R CB 0.160 30.501 30.300 0.069 0.000 0.888 80 R HN 0.178 nan 8.270 nan 0.000 0.471 81 N N 0.357 119.043 118.700 -0.023 0.000 2.469 81 N HA 0.136 4.873 4.740 -0.004 0.000 0.253 81 N C -2.202 173.158 175.510 -0.250 0.000 0.970 81 N CA -2.390 50.599 53.050 -0.101 0.000 0.940 81 N CB 1.829 40.256 38.487 -0.099 0.000 1.128 81 N HN -0.236 nan 8.380 nan 0.000 0.503 82 P HA -0.061 nan 4.420 nan 0.000 0.216 82 P C 1.517 178.514 177.300 -0.505 0.000 1.150 82 P CA 0.867 63.590 63.100 -0.629 0.000 0.837 82 P CB 0.420 31.401 31.700 -1.199 0.000 0.786 83 L N -1.140 119.850 121.223 -0.389 0.000 2.261 83 L HA -0.189 4.149 4.340 -0.004 0.000 0.216 83 L C 1.336 178.042 176.870 -0.273 0.000 1.114 83 L CA 1.554 56.226 54.840 -0.279 0.000 0.777 83 L CB -0.847 41.093 42.059 -0.198 0.000 0.910 83 L HN 0.094 nan 8.230 nan 0.000 0.440 84 N N -1.029 117.491 118.700 -0.300 0.000 2.280 84 N HA 0.157 4.894 4.740 -0.004 0.000 0.192 84 N C -0.050 175.204 175.510 -0.427 0.000 1.109 84 N CA -0.281 52.594 53.050 -0.290 0.000 0.855 84 N CB 0.370 38.725 38.487 -0.220 0.000 0.974 84 N HN 0.192 nan 8.380 nan 0.000 0.482 85 L N 2.167 123.024 121.223 -0.610 0.000 2.397 85 L HA 0.229 4.567 4.340 -0.004 0.000 0.271 85 L C -1.555 174.718 176.870 -0.995 0.000 1.148 85 L CA -1.569 52.663 54.840 -1.015 0.000 0.825 85 L CB 0.547 41.625 42.059 -1.635 0.000 1.117 85 L HN -0.091 nan 8.230 nan 0.000 0.456 86 P HA -0.050 nan 4.420 nan 0.000 0.237 86 P C 0.532 177.535 177.300 -0.495 0.000 1.723 86 P CA 0.202 62.778 63.100 -0.873 0.000 0.882 86 P CB -0.213 30.640 31.700 -1.413 0.000 1.810 87 W N 0.853 122.002 121.300 -0.252 0.000 2.379 87 W HA -0.155 4.502 4.660 -0.004 0.000 0.307 87 W C 2.493 178.999 176.519 -0.020 0.000 1.200 87 W CA 0.222 57.520 57.345 -0.078 0.000 1.297 87 W CB -0.471 28.978 29.460 -0.018 0.000 1.140 87 W HN 0.047 nan 8.180 nan 0.000 0.507 88 K N 1.393 121.907 120.400 0.190 0.000 2.020 88 K HA -0.251 4.067 4.320 -0.004 0.000 0.212 88 K C 1.871 178.550 176.600 0.132 0.000 1.050 88 K CA 2.217 58.579 56.287 0.124 0.000 0.929 88 K CB -0.492 32.041 32.500 0.055 0.000 0.714 88 K HN 0.065 nan 8.250 nan 0.000 0.443 89 E N -0.796 119.456 120.200 0.086 0.000 2.204 89 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 89 E C 1.340 178.187 176.600 0.412 0.000 0.989 89 E CA 0.859 57.358 56.400 0.165 0.000 0.824 89 E CB -0.462 29.290 29.700 0.088 0.000 0.756 89 E HN 0.458 nan 8.360 nan 0.000 0.477 90 W N 1.759 123.141 121.300 0.137 0.000 3.290 90 W HA 0.170 4.828 4.660 -0.003 0.000 0.287 90 W C -0.051 176.527 176.519 0.098 0.000 1.288 90 W CA -0.498 56.926 57.345 0.133 0.000 1.725 90 W CB -0.569 29.016 29.460 0.208 0.000 1.103 90 W HN 0.086 nan 8.180 nan 0.000 0.670 91 D N 0.698 121.278 120.400 0.300 0.000 2.746 91 D HA -0.194 4.444 4.640 -0.004 0.000 0.241 91 D C -0.499 175.877 176.300 0.126 0.000 1.140 91 D CA 0.376 54.478 54.000 0.170 0.000 0.707 91 D CB -0.970 39.902 40.800 0.120 0.000 1.034 91 D HN -0.154 nan 8.370 nan 0.000 0.423 92 I N 1.576 122.222 120.570 0.126 0.000 2.337 92 I HA 0.147 4.315 4.170 -0.004 0.000 0.291 92 I C 1.504 177.578 176.117 -0.071 0.000 1.046 92 I CA -0.228 61.052 61.300 -0.034 0.000 1.324 92 I CB 1.169 39.025 38.000 -0.241 0.000 1.409 92 I HN 0.129 nan 8.210 nan 0.000 0.494 93 D N 4.467 124.819 120.400 -0.080 0.000 2.144 93 D HA 0.012 4.649 4.640 -0.004 0.000 0.207 93 D C 0.443 176.686 176.300 -0.096 0.000 0.970 93 D CA 1.271 55.240 54.000 -0.052 0.000 0.853 93 D CB 0.523 41.307 40.800 -0.027 0.000 1.007 93 D HN 0.243 nan 8.370 nan 0.000 0.469 94 L N 1.098 122.224 121.223 -0.162 0.000 2.356 94 L HA 0.396 4.734 4.340 -0.004 0.000 0.277 94 L C -1.083 175.583 176.870 -0.340 0.000 0.996 94 L CA -0.790 53.929 54.840 -0.202 0.000 0.822 94 L CB 2.036 44.008 42.059 -0.146 0.000 1.256 94 L HN -0.248 nan 8.230 nan 0.000 0.413 95 V N 6.501 126.180 119.914 -0.392 0.000 2.435 95 V HA 0.554 4.672 4.120 -0.004 0.000 0.290 95 V C -0.433 175.419 176.094 -0.404 0.000 1.030 95 V CA -0.635 61.350 62.300 -0.525 0.000 0.881 95 V CB 1.658 33.013 31.823 -0.781 0.000 0.983 95 V HN 0.612 nan 8.190 nan 0.000 0.445 96 I N 5.818 126.144 120.570 -0.407 0.000 2.291 96 I HA 0.393 4.561 4.170 -0.004 0.000 0.292 96 I C 0.396 176.358 176.117 -0.259 0.000 1.064 96 I CA -0.075 60.988 61.300 -0.394 0.000 1.269 96 I CB 0.866 38.479 38.000 -0.644 0.000 1.418 96 I HN 0.636 nan 8.210 nan 0.000 0.485 97 E N 5.271 125.373 120.200 -0.163 0.000 2.052 97 E HA 0.179 4.527 4.350 -0.004 0.000 0.283 97 E C 0.210 176.827 176.600 0.028 0.000 1.071 97 E CA 0.014 56.403 56.400 -0.018 0.000 0.851 97 E CB 0.848 30.590 29.700 0.070 0.000 1.066 97 E HN 0.581 nan 8.360 nan 0.000 0.396 98 S N 0.688 116.423 115.700 0.058 0.000 2.835 98 S HA 0.036 4.504 4.470 -0.004 0.000 0.248 98 S C 0.946 175.606 174.600 0.100 0.000 1.070 98 S CA -0.109 58.132 58.200 0.068 0.000 1.090 98 S CB -0.021 63.204 63.200 0.041 0.000 0.978 98 S HN 0.336 nan 8.310 nan 0.000 0.510 99 T N -2.688 111.941 114.554 0.125 0.000 3.057 99 T HA 0.442 4.789 4.350 -0.004 0.000 0.254 99 T C 1.819 176.534 174.700 0.025 0.000 1.094 99 T CA 0.871 63.034 62.100 0.106 0.000 1.088 99 T CB -0.375 68.589 68.868 0.160 0.000 0.934 99 T HN 1.344 nan 8.240 nan 0.000 0.497 100 G N 0.397 109.207 108.800 0.018 0.000 2.184 100 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.264 100 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.264 100 G C 0.840 175.677 174.900 -0.106 0.000 0.975 100 G CA 0.528 45.613 45.100 -0.025 0.000 0.642 100 G HN 1.005 nan 8.290 nan 0.000 0.536 101 V N -0.698 119.082 119.914 -0.223 0.000 3.645 101 V HA 0.624 4.742 4.120 -0.004 0.000 0.275 101 V C 0.327 175.963 176.094 -0.763 0.000 1.356 101 V CA 0.436 62.440 62.300 -0.492 0.000 1.051 101 V CB -0.037 31.409 31.823 -0.628 0.000 0.828 101 V HN 0.334 nan 8.190 nan 0.000 0.441 102 F N 0.695 120.682 119.950 0.062 0.000 2.449 102 F HA 0.374 4.899 4.527 -0.004 0.000 0.329 102 F C 0.900 176.739 175.800 0.064 0.000 1.245 102 F CA -0.149 57.892 58.000 0.068 0.000 1.193 102 F CB 1.395 40.461 39.000 0.110 0.000 1.425 102 F HN 0.047 nan 8.300 nan 0.000 0.544 103 V N -2.149 117.827 119.914 0.103 0.000 3.621 103 V HA 0.165 4.283 4.120 -0.004 0.000 0.285 103 V C 0.793 176.930 176.094 0.072 0.000 1.346 103 V CA 0.282 62.628 62.300 0.077 0.000 1.104 103 V CB -0.625 31.213 31.823 0.025 0.000 0.913 103 V HN 0.457 nan 8.190 nan 0.000 0.432 104 T N -3.038 111.573 114.554 0.094 0.000 2.927 104 T HA 0.770 5.117 4.350 -0.004 0.000 0.281 104 T C 1.402 176.158 174.700 0.095 0.000 0.998 104 T CA 0.156 62.301 62.100 0.075 0.000 1.019 104 T CB 1.833 70.742 68.868 0.068 0.000 1.061 104 T HN 0.468 nan 8.240 nan 0.000 0.518 105 A N 1.044 123.910 122.820 0.076 0.000 1.873 105 A HA -0.129 4.188 4.320 -0.004 0.000 0.218 105 A C 2.188 179.826 177.584 0.089 0.000 1.193 105 A CA 1.930 54.018 52.037 0.086 0.000 0.629 105 A CB -1.120 17.930 19.000 0.084 0.000 0.826 105 A HN 0.985 nan 8.150 nan 0.000 0.447 106 E N -0.729 119.518 120.200 0.078 0.000 2.017 106 E HA -0.117 4.230 4.350 -0.004 0.000 0.193 106 E C 2.242 178.890 176.600 0.081 0.000 0.997 106 E CA 0.799 57.239 56.400 0.067 0.000 0.804 106 E CB -0.594 29.140 29.700 0.056 0.000 0.757 106 E HN 0.577 nan 8.360 nan 0.000 0.448 107 G N 1.680 110.560 108.800 0.133 0.000 2.586 107 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.218 107 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.218 107 G C 1.761 176.764 174.900 0.172 0.000 1.216 107 G CA 1.508 46.749 45.100 0.236 0.000 0.786 107 G HN 0.382 nan 8.290 nan 0.000 0.583 108 A N 0.048 123.001 122.820 0.223 0.000 2.019 108 A HA 0.070 4.388 4.320 -0.004 0.000 0.219 108 A C 2.595 180.281 177.584 0.171 0.000 1.164 108 A CA 2.140 54.319 52.037 0.238 0.000 0.644 108 A CB -0.409 18.712 19.000 0.200 0.000 0.805 108 A HN 0.323 nan 8.150 nan 0.000 0.449 109 S N -0.532 115.227 115.700 0.098 0.000 2.515 109 S HA -0.042 4.425 4.470 -0.004 0.000 0.231 109 S C 1.650 176.263 174.600 0.023 0.000 0.987 109 S CA 0.802 59.047 58.200 0.074 0.000 0.936 109 S CB -0.133 63.102 63.200 0.059 0.000 0.766 109 S HN 0.635 nan 8.310 nan 0.000 0.528 110 K N 0.569 120.921 120.400 -0.080 0.000 2.281 110 K HA -0.098 4.220 4.320 -0.004 0.000 0.203 110 K C 1.477 177.980 176.600 -0.161 0.000 1.046 110 K CA 0.947 57.121 56.287 -0.188 0.000 0.938 110 K CB -0.195 32.071 32.500 -0.390 0.000 0.737 110 K HN 0.497 nan 8.250 nan 0.000 0.458 111 H N 0.203 119.271 119.070 -0.004 0.000 2.470 111 H HA 0.015 4.569 4.556 -0.004 0.000 0.289 111 H C 2.017 177.452 175.328 0.178 0.000 1.033 111 H CA 0.747 56.904 56.048 0.181 0.000 1.331 111 H CB 0.299 30.173 29.762 0.187 0.000 1.414 111 H HN 0.099 nan 8.280 nan 0.000 0.545 112 I N 0.997 121.681 120.570 0.189 0.000 2.233 112 I HA -0.193 3.975 4.170 -0.004 0.000 0.243 112 I C 2.318 178.491 176.117 0.093 0.000 1.093 112 I CA 0.912 62.288 61.300 0.126 0.000 1.380 112 I CB -1.002 37.048 38.000 0.083 0.000 1.067 112 I HN 0.221 nan 8.210 nan 0.000 0.413 113 Q N 0.802 120.631 119.800 0.047 0.000 2.077 113 Q HA -0.182 4.155 4.340 -0.004 0.000 0.206 113 Q C 2.143 178.151 176.000 0.013 0.000 0.989 113 Q CA 2.014 57.825 55.803 0.012 0.000 0.853 113 Q CB -0.307 28.415 28.738 -0.026 0.000 0.907 113 Q HN 0.533 nan 8.270 nan 0.000 0.418 114 A N -0.375 122.454 122.820 0.015 0.000 2.248 114 A HA 0.127 4.445 4.320 -0.004 0.000 0.210 114 A C 1.467 179.110 177.584 0.099 0.000 1.174 114 A CA 1.175 53.201 52.037 -0.019 0.000 0.750 114 A CB -0.387 18.523 19.000 -0.149 0.000 0.780 114 A HN 0.562 nan 8.150 nan 0.000 0.478 115 G N -2.831 106.061 108.800 0.153 0.000 2.255 115 G HA2 0.189 4.147 3.960 -0.004 0.000 0.196 115 G HA3 0.189 4.147 3.960 -0.004 0.000 0.196 115 G C 0.425 175.436 174.900 0.184 0.000 0.998 115 G CA 0.081 45.283 45.100 0.170 0.000 0.656 115 G HN 1.464 nan 8.290 nan 0.000 0.490 116 A N 0.168 123.112 122.820 0.208 0.000 2.304 116 A HA 0.768 5.086 4.320 -0.004 0.000 0.271 116 A C 1.169 178.783 177.584 0.051 0.000 1.091 116 A CA 0.847 52.916 52.037 0.053 0.000 0.812 116 A CB 0.541 19.478 19.000 -0.104 0.000 1.056 116 A HN 0.287 nan 8.150 nan 0.000 0.489 117 K N -0.206 120.208 120.400 0.022 0.000 2.202 117 K HA 0.105 4.423 4.320 -0.004 0.000 0.201 117 K C 0.483 177.109 176.600 0.043 0.000 1.051 117 K CA 0.860 57.177 56.287 0.051 0.000 0.977 117 K CB 0.207 32.752 32.500 0.075 0.000 0.792 117 K HN 0.608 nan 8.250 nan 0.000 0.469 118 K N 1.026 121.432 120.400 0.009 0.000 2.464 118 K HA 0.333 4.651 4.320 -0.004 0.000 0.253 118 K C -1.885 174.685 176.600 -0.051 0.000 0.933 118 K CA -0.665 55.620 56.287 -0.003 0.000 0.801 118 K CB 2.547 35.049 32.500 0.004 0.000 1.271 118 K HN -0.126 nan 8.250 nan 0.000 0.430 119 V N 5.150 125.048 119.914 -0.027 0.000 2.656 119 V HA 0.646 4.764 4.120 -0.004 0.000 0.307 119 V C -1.926 174.146 176.094 -0.037 0.000 1.051 119 V CA -0.894 61.363 62.300 -0.071 0.000 0.893 119 V CB 1.653 33.455 31.823 -0.036 0.000 0.999 119 V HN 0.712 nan 8.190 nan 0.000 0.426 120 L N 7.776 128.948 121.223 -0.086 0.000 2.318 120 L HA 0.634 4.972 4.340 -0.004 0.000 0.277 120 L C -0.536 176.303 176.870 -0.053 0.000 1.008 120 L CA -0.181 54.623 54.840 -0.059 0.000 0.846 120 L CB 1.006 43.002 42.059 -0.105 0.000 1.220 120 L HN 0.654 nan 8.230 nan 0.000 0.423 121 I N 4.409 124.983 120.570 0.006 0.000 2.452 121 I HA 0.109 4.276 4.170 -0.004 0.000 0.287 121 I C 0.838 176.988 176.117 0.055 0.000 1.079 121 I CA -0.039 61.282 61.300 0.036 0.000 1.387 121 I CB 1.049 39.083 38.000 0.057 0.000 1.404 121 I HN 0.749 nan 8.210 nan 0.000 0.522 122 T N 3.321 117.918 114.554 0.072 0.000 3.820 122 T HA 0.608 4.956 4.350 -0.004 0.000 0.224 122 T C 0.042 174.891 174.700 0.249 0.000 0.869 122 T CA -0.373 61.844 62.100 0.195 0.000 0.932 122 T CB -0.412 68.578 68.868 0.204 0.000 1.259 122 T HN 0.765 nan 8.240 nan 0.000 0.676 123 A N 1.138 124.063 122.820 0.175 0.000 2.522 123 A HA 0.677 4.995 4.320 -0.004 0.000 0.291 123 A C -3.238 174.381 177.584 0.058 0.000 1.039 123 A CA -1.618 50.471 52.037 0.087 0.000 0.643 123 A CB 0.150 19.170 19.000 0.032 0.000 1.310 123 A HN 0.249 nan 8.150 nan 0.000 0.436 124 P HA 0.349 nan 4.420 nan 0.000 0.267 124 P C 0.363 177.661 177.300 -0.004 0.000 1.200 124 P CA 0.664 63.764 63.100 0.000 0.000 0.772 124 P CB 0.635 32.325 31.700 -0.016 0.000 0.855 125 G N 1.655 110.442 108.800 -0.021 0.000 2.444 125 G HA2 0.435 4.393 3.960 -0.004 0.000 0.268 125 G HA3 0.435 4.393 3.960 -0.004 0.000 0.268 125 G C -0.715 174.175 174.900 -0.017 0.000 1.203 125 G CA -0.144 44.946 45.100 -0.016 0.000 0.835 125 G HN 0.273 nan 8.290 nan 0.000 0.543 126 K N 0.638 121.037 120.400 -0.002 0.000 2.182 126 K HA 0.672 4.990 4.320 -0.004 0.000 0.262 126 K C 0.379 176.981 176.600 0.002 0.000 0.957 126 K CA 0.855 57.140 56.287 -0.004 0.000 0.842 126 K CB 1.112 33.611 32.500 -0.001 0.000 1.099 126 K HN 1.630 nan 8.250 nan 0.000 0.438 127 A N 1.812 124.631 122.820 -0.002 0.000 6.338 127 A HA -0.116 4.202 4.320 -0.004 0.000 0.226 127 A C -0.633 176.953 177.584 0.003 0.000 2.343 127 A CA 0.173 52.212 52.037 0.004 0.000 0.694 127 A CB -1.196 17.813 19.000 0.015 0.000 0.874 127 A HN 0.640 nan 8.150 nan 0.000 0.351 128 E N -0.157 120.053 120.200 0.016 0.000 2.322 128 E HA 0.506 4.854 4.350 -0.004 0.000 0.257 128 E C 1.313 177.942 176.600 0.049 0.000 1.155 128 E CA 0.781 57.197 56.400 0.027 0.000 0.936 128 E CB 0.685 30.408 29.700 0.037 0.000 1.130 128 E HN 2.409 nan 8.360 nan 0.000 0.465 129 G N -0.684 108.170 108.800 0.091 0.000 2.232 129 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.226 129 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.226 129 G C 0.169 175.179 174.900 0.182 0.000 0.996 129 G CA 0.241 45.439 45.100 0.164 0.000 0.626 129 G HN 0.622 nan 8.290 nan 0.000 0.509 130 V N 0.119 119.998 119.914 -0.058 0.000 2.547 130 V HA 0.936 5.053 4.120 -0.004 0.000 0.299 130 V C 0.549 176.131 176.094 -0.854 0.000 1.040 130 V CA 0.176 62.318 62.300 -0.265 0.000 0.913 130 V CB 1.710 33.458 31.823 -0.125 0.000 0.992 130 V HN 1.369 nan 8.190 nan 0.000 0.449 131 G N 2.743 110.748 108.800 -1.325 0.000 2.356 131 G HA2 0.560 4.518 3.960 -0.004 0.000 0.298 131 G HA3 0.560 4.518 3.960 -0.004 0.000 0.298 131 G C -0.279 174.159 174.900 -0.770 0.000 1.145 131 G CA -0.362 43.817 45.100 -1.534 0.000 0.850 131 G HN 0.942 nan 8.290 nan 0.000 0.487 132 T N 1.559 115.624 114.554 -0.816 0.000 2.797 132 T HA 0.531 4.879 4.350 -0.004 0.000 0.279 132 T C -1.198 173.051 174.700 -0.751 0.000 0.991 132 T CA 0.010 61.781 62.100 -0.549 0.000 0.979 132 T CB 0.833 69.518 68.868 -0.306 0.000 0.943 132 T HN 0.398 nan 8.240 nan 0.000 0.444 133 Y N 0.610 120.897 120.300 -0.022 0.000 2.477 133 Y HA 0.638 5.186 4.550 -0.004 0.000 0.347 133 Y C -0.384 175.508 175.900 -0.013 0.000 0.981 133 Y CA -1.234 56.869 58.100 0.005 0.000 1.033 133 Y CB 1.831 40.311 38.460 0.033 0.000 1.245 133 Y HN 0.289 nan 8.280 nan 0.000 0.455 134 V N 4.890 124.887 119.914 0.137 0.000 2.419 134 V HA 0.257 4.375 4.120 -0.004 0.000 0.287 134 V C -0.379 175.752 176.094 0.062 0.000 1.017 134 V CA -0.883 61.459 62.300 0.070 0.000 0.844 134 V CB 0.929 32.775 31.823 0.038 0.000 1.011 134 V HN 0.568 nan 8.190 nan 0.000 0.429 135 I N 4.210 124.798 120.570 0.031 0.000 2.906 135 I HA 0.104 4.271 4.170 -0.004 0.000 0.302 135 I C 1.577 177.706 176.117 0.020 0.000 1.220 135 I CA 1.794 63.101 61.300 0.011 0.000 1.441 135 I CB -0.591 37.394 38.000 -0.024 0.000 1.336 135 I HN 0.982 nan 8.210 nan 0.000 0.565 136 G N 4.167 112.982 108.800 0.026 0.000 2.176 136 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.253 136 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.253 136 G C 0.620 175.541 174.900 0.035 0.000 0.979 136 G CA 0.299 45.416 45.100 0.027 0.000 0.641 136 G HN 0.487 nan 8.290 nan 0.000 0.530 137 V N 0.326 120.267 119.914 0.045 0.000 3.058 137 V HA 0.225 4.342 4.120 -0.004 0.000 0.233 137 V C 1.426 177.558 176.094 0.062 0.000 1.255 137 V CA 1.583 63.911 62.300 0.047 0.000 1.267 137 V CB 0.490 32.334 31.823 0.036 0.000 1.049 137 V HN 0.659 nan 8.190 nan 0.000 0.486 138 N N -0.230 118.524 118.700 0.090 0.000 2.307 138 N HA -0.016 4.722 4.740 -0.004 0.000 0.248 138 N C 0.530 176.163 175.510 0.205 0.000 1.322 138 N CA 0.539 53.663 53.050 0.124 0.000 0.861 138 N CB -0.155 38.391 38.487 0.100 0.000 1.303 138 N HN 0.457 nan 8.380 nan 0.000 0.498 139 D N 0.458 120.953 120.400 0.160 0.000 2.264 139 D HA -0.126 4.512 4.640 -0.004 0.000 0.208 139 D C 1.245 177.629 176.300 0.141 0.000 0.966 139 D CA 1.011 55.099 54.000 0.148 0.000 0.864 139 D CB -0.482 40.345 40.800 0.045 0.000 0.933 139 D HN 0.339 nan 8.370 nan 0.000 0.499 140 S N -0.555 115.217 115.700 0.120 0.000 2.607 140 S HA -0.072 4.396 4.470 -0.004 0.000 0.224 140 S C 1.478 176.156 174.600 0.129 0.000 0.969 140 S CA 0.160 58.422 58.200 0.104 0.000 0.927 140 S CB -0.282 62.961 63.200 0.071 0.000 0.772 140 S HN 0.347 nan 8.310 nan 0.000 0.533 141 E N -0.009 120.300 120.200 0.181 0.000 2.444 141 E HA 0.137 4.485 4.350 -0.004 0.000 0.191 141 E C -0.755 176.010 176.600 0.275 0.000 1.041 141 E CA -0.619 55.898 56.400 0.195 0.000 0.883 141 E CB 0.164 29.979 29.700 0.191 0.000 1.024 141 E HN 0.665 nan 8.360 nan 0.000 0.470 142 Y N 1.184 121.556 120.300 0.120 0.000 2.393 142 Y HA 0.276 4.824 4.550 -0.004 0.000 0.338 142 Y C -0.578 175.326 175.900 0.007 0.000 1.029 142 Y CA -0.243 57.844 58.100 -0.021 0.000 1.239 142 Y CB 0.440 38.711 38.460 -0.316 0.000 1.170 142 Y HN -0.167 nan 8.280 nan 0.000 0.515 143 R N 4.756 124.892 120.500 -0.606 0.000 2.534 143 R HA 0.137 4.474 4.340 -0.004 0.000 0.301 143 R C 1.110 177.012 176.300 -0.664 0.000 0.961 143 R CA -0.662 55.190 56.100 -0.412 0.000 0.871 143 R CB 0.785 30.988 30.300 -0.162 0.000 1.170 143 R HN 0.881 nan 8.270 nan 0.000 0.446 144 H N 2.889 121.711 119.070 -0.414 0.000 2.319 144 H HA -0.161 4.392 4.556 -0.004 0.000 0.297 144 H C 0.297 175.520 175.328 -0.175 0.000 1.097 144 H CA 2.541 58.440 56.048 -0.249 0.000 1.285 144 H CB 0.636 30.371 29.762 -0.045 0.000 1.368 144 H HN 0.598 nan 8.280 nan 0.000 0.495 145 E N 0.534 120.702 120.200 -0.054 0.000 2.516 145 E HA -0.051 4.297 4.350 -0.004 0.000 0.199 145 E C 1.531 178.006 176.600 -0.208 0.000 1.069 145 E CA 0.579 56.931 56.400 -0.081 0.000 0.876 145 E CB -0.072 29.620 29.700 -0.015 0.000 0.843 145 E HN 0.483 nan 8.360 nan 0.000 0.530 146 D N 0.077 120.325 120.400 -0.253 0.000 2.084 146 D HA -0.075 4.563 4.640 -0.004 0.000 0.194 146 D C -0.147 175.691 176.300 -0.770 0.000 0.990 146 D CA 1.165 54.911 54.000 -0.423 0.000 0.826 146 D CB 0.090 40.810 40.800 -0.133 0.000 0.971 146 D HN 0.167 nan 8.370 nan 0.000 0.453 147 F N -1.944 117.965 119.950 -0.068 0.000 2.578 147 F HA 0.525 5.049 4.527 -0.004 0.000 0.311 147 F C 0.738 176.507 175.800 -0.053 0.000 1.094 147 F CA -1.000 56.984 58.000 -0.025 0.000 0.923 147 F CB 1.924 40.947 39.000 0.038 0.000 1.230 147 F HN -0.234 nan 8.300 nan 0.000 0.450 148 A N 1.136 124.037 122.820 0.135 0.000 2.072 148 A HA 0.338 4.655 4.320 -0.004 0.000 0.216 148 A C 0.225 177.874 177.584 0.108 0.000 1.156 148 A CA 0.579 52.657 52.037 0.067 0.000 0.701 148 A CB -0.001 19.030 19.000 0.052 0.000 0.816 148 A HN 0.402 nan 8.150 nan 0.000 0.458 149 V N 2.415 122.433 119.914 0.174 0.000 2.334 149 V HA 0.432 4.550 4.120 -0.004 0.000 0.281 149 V C -0.218 175.953 176.094 0.129 0.000 1.016 149 V CA -0.462 61.918 62.300 0.133 0.000 0.832 149 V CB 0.793 32.687 31.823 0.119 0.000 0.999 149 V HN 0.456 nan 8.190 nan 0.000 0.439 150 I N 1.797 122.435 120.570 0.113 0.000 3.023 150 I HA 0.937 5.105 4.170 -0.004 0.000 0.312 150 I C -0.214 175.942 176.117 0.064 0.000 1.056 150 I CA -0.536 60.839 61.300 0.125 0.000 1.033 150 I CB 2.377 40.557 38.000 0.301 0.000 1.233 150 I HN 0.502 nan 8.210 nan 0.000 0.462 151 S N 1.160 116.893 115.700 0.055 0.000 2.549 151 S HA 0.390 4.858 4.470 -0.004 0.000 0.280 151 S C -0.336 174.309 174.600 0.074 0.000 1.109 151 S CA -0.650 57.572 58.200 0.037 0.000 0.905 151 S CB 1.627 64.816 63.200 -0.019 0.000 1.081 151 S HN 0.803 nan 8.310 nan 0.000 0.477 152 N N 2.292 121.041 118.700 0.082 0.000 2.235 152 N HA 0.503 5.241 4.740 -0.004 0.000 0.209 152 N C 0.369 175.969 175.510 0.150 0.000 1.122 152 N CA 0.776 53.869 53.050 0.071 0.000 0.845 152 N CB 0.227 38.681 38.487 -0.055 0.000 1.004 152 N HN 1.041 nan 8.380 nan 0.000 0.499 153 A N -0.720 122.174 122.820 0.123 0.000 6.366 153 A HA -0.166 4.152 4.320 -0.004 0.000 0.248 153 A C 0.405 178.100 177.584 0.185 0.000 2.181 153 A CA 0.542 52.642 52.037 0.104 0.000 0.702 153 A CB -2.057 16.982 19.000 0.064 0.000 1.003 153 A HN 0.751 nan 8.150 nan 0.000 0.367 154 S N -1.434 114.314 115.700 0.080 0.000 2.707 154 S HA 0.496 4.964 4.470 -0.004 0.000 0.276 154 S C 1.541 176.124 174.600 -0.028 0.000 1.179 154 S CA 0.173 58.347 58.200 -0.043 0.000 0.992 154 S CB 0.765 63.925 63.200 -0.067 0.000 1.030 154 S HN 2.299 nan 8.310 nan 0.000 0.554 155 C N -0.317 118.849 119.300 -0.223 0.000 2.432 155 C HA 0.003 4.461 4.460 -0.004 0.000 0.277 155 C C 2.634 177.597 174.990 -0.046 0.000 1.249 155 C CA 1.061 60.084 59.018 0.008 0.000 1.725 155 C CB -2.308 25.508 27.740 0.127 0.000 2.028 155 C HN 0.902 nan 8.230 nan 0.000 0.477 156 T N 1.249 115.806 114.554 0.005 0.000 2.788 156 T HA -0.134 4.213 4.350 -0.004 0.000 0.268 156 T C 1.844 176.427 174.700 -0.195 0.000 1.044 156 T CA 2.326 64.337 62.100 -0.148 0.000 1.139 156 T CB -0.630 68.284 68.868 0.077 0.000 0.867 156 T HN 0.688 nan 8.240 nan 0.000 0.454 157 T N 1.736 116.238 114.554 -0.086 0.000 2.904 157 T HA -0.038 4.309 4.350 -0.004 0.000 0.267 157 T C 1.978 176.641 174.700 -0.061 0.000 1.059 157 T CA 0.942 63.006 62.100 -0.060 0.000 1.137 157 T CB -0.351 68.505 68.868 -0.021 0.000 0.879 157 T HN 0.331 nan 8.240 nan 0.000 0.467 158 N N 0.016 118.695 118.700 -0.035 0.000 2.309 158 N HA -0.047 4.691 4.740 -0.004 0.000 0.182 158 N C 1.946 177.397 175.510 -0.098 0.000 1.018 158 N CA 0.669 53.711 53.050 -0.014 0.000 0.876 158 N CB -0.249 38.294 38.487 0.093 0.000 0.972 158 N HN 0.402 nan 8.380 nan 0.000 0.434 159 C N -0.661 118.478 119.300 -0.269 0.000 2.522 159 C HA 0.180 4.638 4.460 -0.004 0.000 0.280 159 C C 2.440 177.319 174.990 -0.185 0.000 1.303 159 C CA 0.030 58.856 59.018 -0.319 0.000 1.709 159 C CB -1.132 26.122 27.740 -0.809 0.000 2.071 159 C HN 0.446 nan 8.230 nan 0.000 0.492 160 L N 2.417 123.529 121.223 -0.186 0.000 1.994 160 L HA 0.091 4.429 4.340 -0.004 0.000 0.208 160 L C 2.693 179.531 176.870 -0.054 0.000 1.071 160 L CA 2.708 57.488 54.840 -0.100 0.000 0.745 160 L CB -1.214 40.792 42.059 -0.089 0.000 0.892 160 L HN 0.402 nan 8.230 nan 0.000 0.431 161 A N -0.010 122.781 122.820 -0.047 0.000 1.873 161 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 161 A C 0.206 177.790 177.584 -0.001 0.000 1.193 161 A CA 2.168 54.193 52.037 -0.021 0.000 0.629 161 A CB -2.173 16.817 19.000 -0.016 0.000 0.826 161 A HN 0.447 nan 8.150 nan 0.000 0.447 162 P HA -0.148 nan 4.420 nan 0.000 0.215 162 P C 1.641 178.960 177.300 0.031 0.000 1.157 162 P CA 1.674 64.785 63.100 0.018 0.000 0.874 162 P CB -0.176 31.534 31.700 0.017 0.000 0.790 163 V N -0.140 119.789 119.914 0.025 0.000 2.407 163 V HA -0.258 3.859 4.120 -0.004 0.000 0.248 163 V C 2.439 178.568 176.094 0.058 0.000 1.055 163 V CA 2.230 64.556 62.300 0.044 0.000 1.049 163 V CB -1.743 30.096 31.823 0.027 0.000 0.662 163 V HN 0.115 nan 8.190 nan 0.000 0.455 164 A N -0.583 122.260 122.820 0.039 0.000 1.930 164 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 164 A C 2.359 179.996 177.584 0.088 0.000 1.175 164 A CA 1.932 53.999 52.037 0.051 0.000 0.627 164 A CB -0.425 18.580 19.000 0.009 0.000 0.815 164 A HN 0.492 nan 8.150 nan 0.000 0.443 165 K N -0.074 120.368 120.400 0.070 0.000 2.002 165 K HA -0.105 4.213 4.320 -0.004 0.000 0.209 165 K C 1.860 178.517 176.600 0.095 0.000 1.048 165 K CA 1.768 58.107 56.287 0.087 0.000 0.930 165 K CB -0.299 32.235 32.500 0.057 0.000 0.714 165 K HN 0.259 nan 8.250 nan 0.000 0.438 166 V N 1.599 121.559 119.914 0.078 0.000 2.343 166 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 166 V C 2.353 178.510 176.094 0.104 0.000 1.051 166 V CA 1.214 63.555 62.300 0.068 0.000 1.036 166 V CB -0.380 31.487 31.823 0.074 0.000 0.654 166 V HN 0.260 nan 8.190 nan 0.000 0.451 167 L N -0.480 120.846 121.223 0.171 0.000 2.056 167 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 167 L C 2.408 179.451 176.870 0.288 0.000 1.078 167 L CA 1.976 56.988 54.840 0.287 0.000 0.749 167 L CB -1.246 40.945 42.059 0.220 0.000 0.901 167 L HN 0.464 nan 8.230 nan 0.000 0.433 168 H N -0.478 118.650 119.070 0.096 0.000 2.363 168 H HA -0.102 4.452 4.556 -0.004 0.000 0.301 168 H C 1.791 177.128 175.328 0.014 0.000 1.074 168 H CA 1.679 57.766 56.048 0.065 0.000 1.354 168 H CB 0.085 29.869 29.762 0.038 0.000 1.397 168 H HN 0.251 nan 8.280 nan 0.000 0.516 169 D N -0.069 120.297 120.400 -0.057 0.000 2.123 169 D HA -0.150 4.487 4.640 -0.004 0.000 0.196 169 D C 1.493 177.638 176.300 -0.257 0.000 0.992 169 D CA 1.165 55.065 54.000 -0.167 0.000 0.833 169 D CB -0.222 40.528 40.800 -0.084 0.000 0.954 169 D HN 0.523 nan 8.370 nan 0.000 0.455 170 N N -0.902 117.595 118.700 -0.339 0.000 2.424 170 N HA 0.001 4.738 4.740 -0.004 0.000 0.178 170 N C 0.509 175.424 175.510 -0.992 0.000 1.060 170 N CA 0.444 53.068 53.050 -0.709 0.000 0.901 170 N CB 0.436 38.342 38.487 -0.969 0.000 0.979 170 N HN 0.231 nan 8.380 nan 0.000 0.451 171 F N -0.702 119.221 119.950 -0.045 0.000 2.964 171 F HA 0.301 4.825 4.527 -0.004 0.000 0.371 171 F C 0.839 176.620 175.800 -0.033 0.000 1.026 171 F CA -0.259 57.725 58.000 -0.027 0.000 1.106 171 F CB 0.358 39.360 39.000 0.003 0.000 1.135 171 F HN -0.178 nan 8.300 nan 0.000 0.557 172 G N 2.841 111.672 108.800 0.053 0.000 3.414 172 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.504 172 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.504 172 G C -0.496 174.568 174.900 0.274 0.000 0.936 172 G CA -0.713 44.409 45.100 0.037 0.000 0.748 172 G HN 0.257 nan 8.290 nan 0.000 0.408 173 I N 3.250 124.157 120.570 0.562 0.000 2.396 173 I HA 0.195 4.362 4.170 -0.004 0.000 0.289 173 I C 1.751 177.958 176.117 0.151 0.000 1.056 173 I CA -0.557 60.901 61.300 0.264 0.000 1.365 173 I CB 0.761 38.842 38.000 0.135 0.000 1.407 173 I HN 0.463 nan 8.210 nan 0.000 0.509 174 I N 5.646 126.271 120.570 0.092 0.000 2.429 174 I HA -0.007 4.160 4.170 -0.004 0.000 0.247 174 I C 0.677 176.808 176.117 0.024 0.000 1.099 174 I CA 0.809 62.144 61.300 0.058 0.000 1.422 174 I CB -0.008 38.020 38.000 0.047 0.000 1.112 174 I HN 0.631 nan 8.210 nan 0.000 0.430 175 K N 0.185 120.595 120.400 0.016 0.000 2.625 175 K HA 0.677 4.994 4.320 -0.004 0.000 0.284 175 K C -0.973 175.626 176.600 -0.002 0.000 0.984 175 K CA -0.946 55.340 56.287 -0.001 0.000 0.865 175 K CB 1.827 34.326 32.500 -0.001 0.000 1.468 175 K HN 0.014 nan 8.250 nan 0.000 0.407 176 G N -0.109 108.685 108.800 -0.010 0.000 2.623 176 G HA2 0.599 4.557 3.960 -0.004 0.000 0.290 176 G HA3 0.599 4.557 3.960 -0.004 0.000 0.290 176 G C -1.741 173.150 174.900 -0.015 0.000 1.437 176 G CA -0.494 44.599 45.100 -0.011 0.000 0.798 176 G HN 0.576 nan 8.290 nan 0.000 0.488 177 T N -0.073 114.472 114.554 -0.016 0.000 2.903 177 T HA 0.683 5.031 4.350 -0.004 0.000 0.299 177 T C -1.021 173.668 174.700 -0.019 0.000 1.093 177 T CA -0.556 61.534 62.100 -0.017 0.000 1.002 177 T CB 1.559 70.418 68.868 -0.016 0.000 1.127 177 T HN 0.835 nan 8.240 nan 0.000 0.488 178 M N 2.857 122.446 119.600 -0.018 0.000 2.484 178 M HA 0.569 5.046 4.480 -0.004 0.000 0.289 178 M C -1.824 174.468 176.300 -0.013 0.000 1.206 178 M CA -0.253 55.036 55.300 -0.018 0.000 0.892 178 M CB 1.945 34.534 32.600 -0.018 0.000 1.712 178 M HN 0.668 nan 8.290 nan 0.000 0.462 179 T N 2.121 116.668 114.554 -0.012 0.000 2.886 179 T HA 0.493 4.840 4.350 -0.004 0.000 0.292 179 T C -0.901 173.806 174.700 0.010 0.000 1.012 179 T CA -0.399 61.699 62.100 -0.004 0.000 0.982 179 T CB 1.689 70.549 68.868 -0.013 0.000 1.018 179 T HN 0.694 nan 8.240 nan 0.000 0.451 180 T N 1.868 116.447 114.554 0.041 0.000 2.792 180 T HA 0.485 4.833 4.350 -0.004 0.000 0.280 180 T C -0.438 174.312 174.700 0.083 0.000 0.990 180 T CA -0.409 61.748 62.100 0.095 0.000 0.960 180 T CB 0.608 69.597 68.868 0.202 0.000 0.939 180 T HN 0.485 nan 8.240 nan 0.000 0.439 181 T N 6.039 120.615 114.554 0.038 0.000 2.811 181 T HA 0.278 4.625 4.350 -0.004 0.000 0.309 181 T C -0.580 174.140 174.700 0.034 0.000 1.005 181 T CA -0.400 61.713 62.100 0.022 0.000 0.955 181 T CB -0.236 68.612 68.868 -0.034 0.000 0.970 181 T HN 0.568 nan 8.240 nan 0.000 0.496 182 H N 1.917 120.966 119.070 -0.034 0.000 2.469 182 H HA 0.417 4.971 4.556 -0.004 0.000 0.342 182 H C 0.018 175.306 175.328 -0.067 0.000 1.115 182 H CA -0.465 55.548 56.048 -0.058 0.000 1.204 182 H CB 1.562 31.318 29.762 -0.010 0.000 1.492 182 H HN 0.452 nan 8.280 nan 0.000 0.499 183 S N 3.162 118.759 115.700 -0.171 0.000 2.573 183 S HA 0.003 4.470 4.470 -0.004 0.000 0.277 183 S C -0.400 174.241 174.600 0.070 0.000 1.346 183 S CA -0.279 57.816 58.200 -0.176 0.000 1.034 183 S CB -0.066 62.942 63.200 -0.320 0.000 0.879 183 S HN 0.454 nan 8.310 nan 0.000 0.528 184 Y N 0.349 120.708 120.300 0.098 0.000 2.357 184 Y HA 0.580 5.128 4.550 -0.004 0.000 0.340 184 Y C 0.720 176.674 175.900 0.089 0.000 1.260 184 Y CA -1.065 57.087 58.100 0.086 0.000 1.425 184 Y CB -0.424 38.061 38.460 0.042 0.000 1.326 184 Y HN 0.610 nan 8.280 nan 0.000 0.580 185 T N -1.454 113.298 114.554 0.329 0.000 2.864 185 T HA 0.421 4.768 4.350 -0.004 0.000 0.289 185 T C 0.354 175.152 174.700 0.165 0.000 1.082 185 T CA -1.051 61.185 62.100 0.227 0.000 1.009 185 T CB 0.974 69.930 68.868 0.148 0.000 1.234 185 T HN 0.724 nan 8.240 nan 0.000 0.526 186 L N 0.385 121.682 121.223 0.124 0.000 2.549 186 L HA 0.041 4.379 4.340 -0.004 0.000 0.230 186 L C 1.977 178.893 176.870 0.077 0.000 1.162 186 L CA 1.229 56.121 54.840 0.086 0.000 0.834 186 L CB -0.500 41.603 42.059 0.072 0.000 0.947 186 L HN 0.822 nan 8.230 nan 0.000 0.452 187 D N -1.244 119.209 120.400 0.089 0.000 2.347 187 D HA -0.056 4.581 4.640 -0.004 0.000 0.213 187 D C 1.057 177.462 176.300 0.175 0.000 0.985 187 D CA 0.329 54.402 54.000 0.121 0.000 0.879 187 D CB 0.411 41.279 40.800 0.113 0.000 0.919 187 D HN 0.316 nan 8.370 nan 0.000 0.526 188 Q N -0.192 119.660 119.800 0.086 0.000 2.185 188 Q HA 0.408 4.745 4.340 -0.004 0.000 0.225 188 Q C -0.335 175.677 176.000 0.020 0.000 0.983 188 Q CA -0.816 54.997 55.803 0.016 0.000 0.950 188 Q CB 1.085 29.819 28.738 -0.006 0.000 1.176 188 Q HN -0.028 nan 8.270 nan 0.000 0.510 189 R N 0.965 121.454 120.500 -0.019 0.000 2.460 189 R HA 0.217 4.555 4.340 -0.004 0.000 0.303 189 R C 0.854 177.103 176.300 -0.085 0.000 0.968 189 R CA -0.262 55.824 56.100 -0.023 0.000 0.889 189 R CB 0.747 31.050 30.300 0.005 0.000 1.123 189 R HN 0.607 nan 8.270 nan 0.000 0.455 190 I N 0.360 120.875 120.570 -0.091 0.000 2.394 190 I HA -0.050 4.117 4.170 -0.004 0.000 0.251 190 I C 0.763 176.826 176.117 -0.090 0.000 1.136 190 I CA 1.347 62.570 61.300 -0.128 0.000 1.425 190 I CB -0.323 37.617 38.000 -0.100 0.000 1.079 190 I HN 0.217 nan 8.210 nan 0.000 0.425 191 L N -0.159 121.031 121.223 -0.055 0.000 2.376 191 L HA 0.408 4.745 4.340 -0.004 0.000 0.258 191 L C -1.028 175.827 176.870 -0.025 0.000 1.013 191 L CA -1.139 53.679 54.840 -0.038 0.000 0.822 191 L CB 1.672 43.714 42.059 -0.027 0.000 1.388 191 L HN -0.159 nan 8.230 nan 0.000 0.413 192 D N 2.425 122.814 120.400 -0.019 0.000 2.536 192 D HA 0.314 4.951 4.640 -0.004 0.000 0.260 192 D C -0.167 176.132 176.300 -0.001 0.000 1.270 192 D CA 0.667 54.660 54.000 -0.011 0.000 0.934 192 D CB 0.596 41.391 40.800 -0.009 0.000 1.129 192 D HN 0.595 nan 8.370 nan 0.000 0.533 193 A N 1.897 124.723 122.820 0.010 0.000 2.572 193 A HA 0.598 4.916 4.320 -0.004 0.000 0.295 193 A C 0.081 177.691 177.584 0.043 0.000 1.072 193 A CA -0.838 51.211 52.037 0.020 0.000 0.691 193 A CB 1.239 20.250 19.000 0.019 0.000 1.291 193 A HN 0.412 nan 8.150 nan 0.000 0.404 194 S N 1.439 117.161 115.700 0.037 0.000 2.558 194 S HA 0.403 4.871 4.470 -0.004 0.000 0.287 194 S C -0.062 174.596 174.600 0.097 0.000 1.321 194 S CA 0.383 58.614 58.200 0.051 0.000 1.048 194 S CB 0.174 63.386 63.200 0.020 0.000 0.844 194 S HN 1.156 nan 8.310 nan 0.000 0.512 195 H N 1.437 120.499 119.070 -0.014 0.000 3.094 195 H HA 0.235 4.789 4.556 -0.004 0.000 0.346 195 H C 0.711 176.031 175.328 -0.014 0.000 1.238 195 H CA -0.731 55.308 56.048 -0.015 0.000 1.209 195 H CB 1.306 31.058 29.762 -0.015 0.000 1.911 195 H HN 0.726 nan 8.280 nan 0.000 0.540 196 R N 1.285 121.788 120.500 0.006 0.000 2.200 196 R HA -0.087 4.250 4.340 -0.004 0.000 0.234 196 R C -0.011 176.392 176.300 0.171 0.000 1.127 196 R CA 0.942 57.081 56.100 0.064 0.000 0.989 196 R CB -0.638 29.649 30.300 -0.022 0.000 0.869 196 R HN 0.387 nan 8.270 nan 0.000 0.459 197 D N 0.705 121.337 120.400 0.387 0.000 2.441 197 D HA 0.102 4.740 4.640 -0.004 0.000 0.231 197 D C 0.733 177.058 176.300 0.041 0.000 1.073 197 D CA -0.632 53.454 54.000 0.143 0.000 0.850 197 D CB 1.013 41.846 40.800 0.054 0.000 1.062 197 D HN -0.191 nan 8.370 nan 0.000 0.524 198 L N 3.761 125.001 121.223 0.028 0.000 2.450 198 L HA -0.079 4.258 4.340 -0.004 0.000 0.225 198 L C 2.121 178.972 176.870 -0.031 0.000 1.145 198 L CA 1.375 56.219 54.840 0.007 0.000 0.801 198 L CB -0.479 41.584 42.059 0.007 0.000 0.924 198 L HN 0.431 nan 8.230 nan 0.000 0.447 199 R N -1.539 118.923 120.500 -0.063 0.000 2.105 199 R HA 0.103 4.441 4.340 -0.004 0.000 0.214 199 R C 2.041 178.255 176.300 -0.143 0.000 1.091 199 R CA 0.271 56.324 56.100 -0.080 0.000 1.007 199 R CB -0.085 30.178 30.300 -0.063 0.000 0.912 199 R HN 0.213 nan 8.270 nan 0.000 0.450 200 R N 0.552 120.883 120.500 -0.281 0.000 2.316 200 R HA 0.057 4.394 4.340 -0.004 0.000 0.202 200 R C 1.734 177.805 176.300 -0.381 0.000 1.029 200 R CA 0.761 56.592 56.100 -0.449 0.000 1.018 200 R CB 0.003 29.747 30.300 -0.925 0.000 0.888 200 R HN 0.162 nan 8.270 nan 0.000 0.471 201 A N 1.237 123.935 122.820 -0.204 0.000 2.119 201 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 201 A C 0.622 178.186 177.584 -0.034 0.000 1.153 201 A CA 0.555 52.575 52.037 -0.029 0.000 0.692 201 A CB 0.083 19.100 19.000 0.029 0.000 0.799 201 A HN 0.023 nan 8.150 nan 0.000 0.458 202 R N -0.110 120.354 120.500 -0.060 0.000 2.368 202 R HA 0.496 4.833 4.340 -0.004 0.000 0.302 202 R C 0.138 176.408 176.300 -0.050 0.000 1.002 202 R CA 0.075 56.149 56.100 -0.043 0.000 0.929 202 R CB 0.258 30.537 30.300 -0.036 0.000 1.073 202 R HN 0.210 nan 8.270 nan 0.000 0.464 203 A N 2.444 125.237 122.820 -0.045 0.000 2.498 203 A HA -0.022 4.296 4.320 -0.004 0.000 0.287 203 A C 1.549 179.089 177.584 -0.073 0.000 1.000 203 A CA 0.919 52.919 52.037 -0.061 0.000 1.036 203 A CB -0.407 18.567 19.000 -0.044 0.000 0.842 203 A HN 0.894 nan 8.150 nan 0.000 0.474 204 A N 3.338 126.082 122.820 -0.127 0.000 1.940 204 A HA 0.095 4.413 4.320 -0.004 0.000 0.219 204 A C 2.244 179.778 177.584 -0.085 0.000 1.176 204 A CA 2.059 54.013 52.037 -0.138 0.000 0.631 204 A CB -0.542 18.269 19.000 -0.316 0.000 0.814 204 A HN 1.895 nan 8.150 nan 0.000 0.446 205 A N -0.620 122.101 122.820 -0.165 0.000 2.238 205 A HA 0.336 4.653 4.320 -0.004 0.000 0.208 205 A C 1.301 178.911 177.584 0.042 0.000 1.177 205 A CA 1.180 53.212 52.037 -0.007 0.000 0.804 205 A CB -0.472 18.494 19.000 -0.057 0.000 0.823 205 A HN 1.174 nan 8.150 nan 0.000 0.482 206 V N -4.004 115.919 119.914 0.014 0.000 3.111 206 V HA 0.420 4.538 4.120 -0.004 0.000 0.343 206 V C -0.629 175.476 176.094 0.019 0.000 1.417 206 V CA -0.767 61.545 62.300 0.019 0.000 1.142 206 V CB -0.743 31.081 31.823 0.003 0.000 1.114 206 V HN 0.298 nan 8.190 nan 0.000 0.520 207 N N 0.445 119.163 118.700 0.029 0.000 2.396 207 N HA 0.611 5.349 4.740 -0.004 0.000 0.275 207 N C -1.490 174.044 175.510 0.041 0.000 1.218 207 N CA -0.431 52.633 53.050 0.024 0.000 0.812 207 N CB 3.015 41.507 38.487 0.007 0.000 1.592 207 N HN 0.158 nan 8.380 nan 0.000 0.480 208 I N 1.454 122.042 120.570 0.030 0.000 2.331 208 I HA 0.267 4.434 4.170 -0.004 0.000 0.292 208 I C 0.040 176.169 176.117 0.020 0.000 0.998 208 I CA -0.857 60.462 61.300 0.033 0.000 1.267 208 I CB 1.417 39.430 38.000 0.023 0.000 1.386 208 I HN 0.195 nan 8.210 nan 0.000 0.476 209 V N 6.373 126.299 119.914 0.020 0.000 2.483 209 V HA 0.634 4.752 4.120 -0.004 0.000 0.297 209 V C -2.813 173.277 176.094 -0.007 0.000 1.027 209 V CA -2.269 60.031 62.300 -0.001 0.000 0.855 209 V CB 1.682 33.496 31.823 -0.016 0.000 0.995 209 V HN 0.436 nan 8.190 nan 0.000 0.424 210 P HA 0.540 nan 4.420 nan 0.000 0.278 210 P C -0.500 176.782 177.300 -0.029 0.000 1.238 210 P CA 0.211 63.301 63.100 -0.016 0.000 0.794 210 P CB 1.224 32.916 31.700 -0.014 0.000 0.955 211 T N 0.007 114.542 114.554 -0.031 0.000 2.885 211 T HA 0.458 4.805 4.350 -0.004 0.000 0.322 211 T C -0.749 173.930 174.700 -0.035 0.000 1.387 211 T CA -0.515 61.560 62.100 -0.042 0.000 1.041 211 T CB 0.540 69.371 68.868 -0.062 0.000 1.287 211 T HN 0.452 nan 8.240 nan 0.000 0.491 212 T N 0.969 115.504 114.554 -0.031 0.000 2.856 212 T HA 0.546 4.893 4.350 -0.004 0.000 0.306 212 T C 0.210 174.888 174.700 -0.036 0.000 1.062 212 T CA -0.365 61.719 62.100 -0.027 0.000 1.083 212 T CB 1.103 69.959 68.868 -0.020 0.000 0.984 212 T HN 0.702 nan 8.240 nan 0.000 0.542 213 T N -0.277 114.258 114.554 -0.031 0.000 2.912 213 T HA 0.610 4.958 4.350 -0.004 0.000 0.299 213 T C 0.929 175.611 174.700 -0.030 0.000 1.052 213 T CA -0.163 61.915 62.100 -0.036 0.000 0.996 213 T CB 1.248 70.097 68.868 -0.032 0.000 1.070 213 T HN 0.877 nan 8.240 nan 0.000 0.465 214 G N 1.353 110.134 108.800 -0.032 0.000 3.126 214 G HA2 0.401 4.358 3.960 -0.004 0.000 0.224 214 G HA3 0.401 4.358 3.960 -0.004 0.000 0.224 214 G C 1.546 176.428 174.900 -0.031 0.000 1.142 214 G CA 0.640 45.722 45.100 -0.029 0.000 0.759 214 G HN 0.934 nan 8.290 nan 0.000 0.550 215 A N 1.472 124.274 122.820 -0.031 0.000 1.927 215 A HA 0.084 4.401 4.320 -0.004 0.000 0.220 215 A C 2.745 180.309 177.584 -0.034 0.000 1.185 215 A CA 2.458 54.476 52.037 -0.032 0.000 0.639 215 A CB -0.693 18.290 19.000 -0.028 0.000 0.820 215 A HN 0.745 nan 8.150 nan 0.000 0.451 216 A N -0.496 122.305 122.820 -0.031 0.000 1.898 216 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 216 A C 2.128 179.691 177.584 -0.035 0.000 1.181 216 A CA 1.737 53.754 52.037 -0.032 0.000 0.620 216 A CB -0.407 18.576 19.000 -0.027 0.000 0.819 216 A HN 0.558 nan 8.150 nan 0.000 0.442 217 K N -0.252 120.128 120.400 -0.033 0.000 2.057 217 K HA -0.025 4.292 4.320 -0.004 0.000 0.206 217 K C 2.246 178.822 176.600 -0.039 0.000 1.050 217 K CA 1.027 57.294 56.287 -0.034 0.000 0.935 217 K CB -0.351 32.131 32.500 -0.030 0.000 0.715 217 K HN 0.416 nan 8.250 nan 0.000 0.439 218 A N 1.625 124.422 122.820 -0.039 0.000 2.032 218 A HA -0.148 4.170 4.320 -0.004 0.000 0.221 218 A C 2.312 179.867 177.584 -0.047 0.000 1.165 218 A CA 1.729 53.739 52.037 -0.044 0.000 0.645 218 A CB -0.920 18.056 19.000 -0.040 0.000 0.807 218 A HN 0.267 nan 8.150 nan 0.000 0.453 219 V N -1.983 117.904 119.914 -0.045 0.000 2.720 219 V HA -0.095 4.023 4.120 -0.004 0.000 0.256 219 V C 2.303 178.367 176.094 -0.050 0.000 1.082 219 V CA 2.039 64.312 62.300 -0.045 0.000 1.101 219 V CB -1.163 30.633 31.823 -0.044 0.000 0.693 219 V HN 0.566 nan 8.190 nan 0.000 0.479 220 A N 0.493 123.281 122.820 -0.053 0.000 1.972 220 A HA -0.045 4.273 4.320 -0.004 0.000 0.219 220 A C 2.194 179.746 177.584 -0.053 0.000 1.169 220 A CA 2.038 54.043 52.037 -0.053 0.000 0.635 220 A CB -0.618 18.353 19.000 -0.048 0.000 0.810 220 A HN 0.634 nan 8.150 nan 0.000 0.446 221 L N -0.324 120.861 121.223 -0.063 0.000 2.083 221 L HA -0.155 4.183 4.340 -0.004 0.000 0.209 221 L C 2.320 179.138 176.870 -0.088 0.000 1.083 221 L CA 1.641 56.430 54.840 -0.086 0.000 0.752 221 L CB -0.391 41.602 42.059 -0.110 0.000 0.899 221 L HN 0.473 nan 8.230 nan 0.000 0.433 222 V N -4.331 115.544 119.914 -0.065 0.000 3.644 222 V HA 0.233 4.351 4.120 -0.004 0.000 0.267 222 V C 0.965 177.050 176.094 -0.016 0.000 1.277 222 V CA 0.044 62.319 62.300 -0.043 0.000 1.096 222 V CB 0.262 32.068 31.823 -0.028 0.000 0.828 222 V HN 0.225 nan 8.190 nan 0.000 0.446 223 I N 0.981 121.536 120.570 -0.025 0.000 2.796 223 I HA 0.331 4.499 4.170 -0.004 0.000 0.277 223 I C -2.149 173.945 176.117 -0.037 0.000 1.331 223 I CA -1.487 59.802 61.300 -0.018 0.000 0.983 223 I CB 1.925 39.908 38.000 -0.028 0.000 1.410 223 I HN -0.004 nan 8.210 nan 0.000 0.561 224 P HA -0.187 nan 4.420 nan 0.000 0.218 224 P C 1.214 178.496 177.300 -0.029 0.000 1.146 224 P CA 1.324 64.410 63.100 -0.024 0.000 0.813 224 P CB 0.242 31.938 31.700 -0.008 0.000 0.778 225 E N -0.776 119.410 120.200 -0.024 0.000 2.333 225 E HA -0.082 4.266 4.350 -0.004 0.000 0.198 225 E C 1.209 177.737 176.600 -0.118 0.000 1.007 225 E CA 0.670 57.053 56.400 -0.029 0.000 0.845 225 E CB -0.299 29.431 29.700 0.050 0.000 0.766 225 E HN 0.366 nan 8.360 nan 0.000 0.507 226 L N 0.956 122.088 121.223 -0.151 0.000 2.741 226 L HA 0.119 4.456 4.340 -0.004 0.000 0.237 226 L C 0.564 177.378 176.870 -0.094 0.000 1.178 226 L CA -0.367 54.370 54.840 -0.170 0.000 0.973 226 L CB 0.030 41.972 42.059 -0.194 0.000 1.255 226 L HN -0.149 nan 8.230 nan 0.000 0.498 227 K N 1.311 121.672 120.400 -0.065 0.000 2.484 227 K HA 0.132 4.450 4.320 -0.004 0.000 0.280 227 K C 1.281 177.858 176.600 -0.039 0.000 1.013 227 K CA 1.069 57.330 56.287 -0.045 0.000 1.029 227 K CB 0.282 32.763 32.500 -0.031 0.000 0.902 227 K HN 0.240 nan 8.250 nan 0.000 0.481 228 G N 3.692 112.472 108.800 -0.034 0.000 2.180 228 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.263 228 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.263 228 G C 0.590 175.473 174.900 -0.028 0.000 0.989 228 G CA 1.028 46.112 45.100 -0.027 0.000 0.692 228 G HN 0.705 nan 8.290 nan 0.000 0.526 229 K N -1.114 119.262 120.400 -0.039 0.000 2.354 229 K HA 0.419 4.736 4.320 -0.004 0.000 0.194 229 K C 0.894 177.473 176.600 -0.035 0.000 1.045 229 K CA 0.228 56.492 56.287 -0.038 0.000 1.026 229 K CB 0.484 32.949 32.500 -0.058 0.000 0.866 229 K HN 0.392 nan 8.250 nan 0.000 0.530 230 L N 1.103 122.304 121.223 -0.037 0.000 2.333 230 L HA 0.400 4.738 4.340 -0.004 0.000 0.263 230 L C -0.463 176.391 176.870 -0.028 0.000 1.014 230 L CA -0.936 53.885 54.840 -0.032 0.000 0.820 230 L CB 2.015 44.051 42.059 -0.038 0.000 1.352 230 L HN 0.214 nan 8.230 nan 0.000 0.421 231 N N -0.228 118.458 118.700 -0.024 0.000 3.339 231 N HA 0.774 5.512 4.740 -0.004 0.000 0.275 231 N C -0.914 174.585 175.510 -0.019 0.000 1.514 231 N CA -0.586 52.451 53.050 -0.021 0.000 0.879 231 N CB 2.343 40.818 38.487 -0.019 0.000 1.557 231 N HN 0.736 nan 8.380 nan 0.000 0.524 232 G N -0.494 108.296 108.800 -0.017 0.000 2.333 232 G HA2 0.415 4.372 3.960 -0.004 0.000 0.288 232 G HA3 0.415 4.372 3.960 -0.004 0.000 0.288 232 G C -1.729 173.163 174.900 -0.013 0.000 1.286 232 G CA -0.397 44.694 45.100 -0.015 0.000 0.865 232 G HN 1.010 nan 8.290 nan 0.000 0.506 233 I N -3.086 117.477 120.570 -0.010 0.000 3.343 233 I HA 0.975 5.143 4.170 -0.004 0.000 0.315 233 I C -0.215 175.900 176.117 -0.004 0.000 1.153 233 I CA -1.433 59.861 61.300 -0.011 0.000 0.952 233 I CB 1.925 39.918 38.000 -0.011 0.000 1.287 233 I HN 1.369 nan 8.210 nan 0.000 0.472 234 A N 2.365 125.180 122.820 -0.008 0.000 2.413 234 A HA 0.904 5.221 4.320 -0.004 0.000 0.307 234 A C -1.233 176.354 177.584 0.005 0.000 1.087 234 A CA -0.690 51.349 52.037 0.003 0.000 0.750 234 A CB 1.719 20.705 19.000 -0.024 0.000 1.296 234 A HN 0.702 nan 8.150 nan 0.000 0.423 235 L N 2.556 123.794 121.223 0.025 0.000 2.406 235 L HA 0.421 4.758 4.340 -0.004 0.000 0.270 235 L C -0.437 176.464 176.870 0.053 0.000 0.982 235 L CA -0.831 54.024 54.840 0.025 0.000 0.843 235 L CB 1.543 43.613 42.059 0.018 0.000 1.225 235 L HN 0.639 nan 8.230 nan 0.000 0.412 236 R N 2.847 123.377 120.500 0.050 0.000 2.340 236 R HA 0.544 4.882 4.340 -0.004 0.000 0.300 236 R C -0.308 176.048 176.300 0.094 0.000 1.069 236 R CA -0.359 55.796 56.100 0.091 0.000 0.984 236 R CB 1.581 31.933 30.300 0.086 0.000 1.003 236 R HN 0.456 nan 8.270 nan 0.000 0.459 237 V N 0.117 120.090 119.914 0.098 0.000 3.074 237 V HA 0.555 4.673 4.120 -0.004 0.000 0.314 237 V C -2.388 173.780 176.094 0.124 0.000 1.117 237 V CA -2.816 59.538 62.300 0.090 0.000 1.014 237 V CB 2.293 34.144 31.823 0.048 0.000 1.057 237 V HN 0.437 nan 8.190 nan 0.000 0.438 238 P HA 0.175 nan 4.420 nan 0.000 0.238 238 P C -0.190 177.133 177.300 0.037 0.000 1.649 238 P CA 0.635 63.879 63.100 0.240 0.000 0.960 238 P CB -0.959 30.855 31.700 0.191 0.000 1.911 239 T N -3.131 111.253 114.554 -0.284 0.000 2.900 239 T HA 0.455 4.803 4.350 -0.004 0.000 0.295 239 T C -2.369 171.835 174.700 -0.827 0.000 1.044 239 T CA -2.368 59.524 62.100 -0.346 0.000 0.995 239 T CB 2.502 71.254 68.868 -0.193 0.000 1.072 239 T HN -0.181 nan 8.240 nan 0.000 0.473 240 P HA 0.107 nan 4.420 nan 0.000 0.235 240 P C -0.027 177.098 177.300 -0.292 0.000 1.177 240 P CA 0.486 63.282 63.100 -0.507 0.000 0.785 240 P CB 0.339 31.969 31.700 -0.117 0.000 0.885 241 N N -0.957 117.598 118.700 -0.241 0.000 3.043 241 N HA 0.311 5.048 4.740 -0.004 0.000 0.243 241 N C -1.627 173.782 175.510 -0.168 0.000 1.347 241 N CA -0.450 52.499 53.050 -0.168 0.000 0.896 241 N CB 2.495 40.933 38.487 -0.082 0.000 1.501 241 N HN -0.175 nan 8.380 nan 0.000 0.504 242 V N -0.565 119.236 119.914 -0.189 0.000 3.393 242 V HA -0.078 4.040 4.120 -0.004 0.000 0.487 242 V C -1.463 174.453 176.094 -0.297 0.000 0.682 242 V CA 0.201 62.388 62.300 -0.189 0.000 2.033 242 V CB -1.405 30.396 31.823 -0.038 0.000 2.477 242 V HN 0.786 nan 8.190 nan 0.000 0.503 243 S N 3.157 118.546 115.700 -0.518 0.000 2.806 243 S HA 0.997 5.464 4.470 -0.004 0.000 0.306 243 S C -0.394 173.968 174.600 -0.396 0.000 1.167 243 S CA -0.240 57.603 58.200 -0.596 0.000 0.847 243 S CB 1.948 64.461 63.200 -1.145 0.000 1.216 243 S HN 2.353 nan 8.310 nan 0.000 0.532 244 V N 0.969 120.732 119.914 -0.251 0.000 2.932 244 V HA 0.683 4.800 4.120 -0.004 0.000 0.307 244 V C -1.609 174.477 176.094 -0.015 0.000 1.147 244 V CA -0.418 61.759 62.300 -0.205 0.000 0.951 244 V CB 1.893 33.251 31.823 -0.775 0.000 1.031 244 V HN 0.675 nan 8.190 nan 0.000 0.426 245 V N 4.732 124.675 119.914 0.048 0.000 2.483 245 V HA 0.577 4.695 4.120 -0.004 0.000 0.295 245 V C -0.780 175.267 176.094 -0.078 0.000 1.035 245 V CA -0.286 62.035 62.300 0.035 0.000 0.896 245 V CB 1.945 33.791 31.823 0.038 0.000 0.986 245 V HN 0.984 nan 8.190 nan 0.000 0.447 246 D N 4.367 124.730 120.400 -0.062 0.000 2.462 246 D HA 0.411 5.049 4.640 -0.004 0.000 0.245 246 D C -1.147 175.124 176.300 -0.048 0.000 1.122 246 D CA -0.330 53.624 54.000 -0.077 0.000 0.864 246 D CB 1.492 42.244 40.800 -0.081 0.000 1.098 246 D HN 0.331 nan 8.370 nan 0.000 0.541 247 L N 4.347 125.543 121.223 -0.045 0.000 2.341 247 L HA 0.657 4.994 4.340 -0.004 0.000 0.278 247 L C -1.629 175.223 176.870 -0.029 0.000 1.005 247 L CA -0.625 54.197 54.840 -0.031 0.000 0.818 247 L CB 1.860 43.905 42.059 -0.024 0.000 1.259 247 L HN 0.179 nan 8.230 nan 0.000 0.418 248 V N 5.875 125.774 119.914 -0.025 0.000 2.444 248 V HA 0.678 4.795 4.120 -0.004 0.000 0.294 248 V C -0.618 175.465 176.094 -0.017 0.000 1.022 248 V CA -0.484 61.801 62.300 -0.025 0.000 0.850 248 V CB 1.834 33.642 31.823 -0.025 0.000 0.992 248 V HN 0.680 nan 8.190 nan 0.000 0.426 249 V N 2.302 122.207 119.914 -0.016 0.000 2.709 249 V HA 0.643 4.761 4.120 -0.004 0.000 0.308 249 V C -0.547 175.544 176.094 -0.006 0.000 1.062 249 V CA -0.858 61.440 62.300 -0.004 0.000 0.901 249 V CB 1.749 33.582 31.823 0.016 0.000 1.003 249 V HN 0.894 nan 8.190 nan 0.000 0.425 250 Q N 2.541 122.344 119.800 0.004 0.000 2.294 250 Q HA 0.626 4.963 4.340 -0.004 0.000 0.257 250 Q C -1.144 174.873 176.000 0.027 0.000 0.955 250 Q CA -0.332 55.474 55.803 0.006 0.000 0.936 250 Q CB 1.725 30.468 28.738 0.008 0.000 1.188 250 Q HN 0.799 nan 8.270 nan 0.000 0.420 251 V N 3.897 123.823 119.914 0.020 0.000 2.837 251 V HA 0.091 4.208 4.120 -0.004 0.000 0.310 251 V C 0.718 176.851 176.094 0.065 0.000 1.059 251 V CA -0.291 62.044 62.300 0.058 0.000 1.004 251 V CB 1.756 33.590 31.823 0.019 0.000 1.045 251 V HN 0.983 nan 8.190 nan 0.000 0.465 252 E N 1.615 121.875 120.200 0.101 0.000 2.276 252 E HA 0.063 4.410 4.350 -0.004 0.000 0.193 252 E C 0.888 177.539 176.600 0.084 0.000 0.983 252 E CA 0.574 57.022 56.400 0.080 0.000 0.861 252 E CB 0.314 30.059 29.700 0.076 0.000 0.817 252 E HN 0.495 nan 8.360 nan 0.000 0.485 253 K N 1.986 122.469 120.400 0.138 0.000 2.334 253 K HA 0.243 4.561 4.320 -0.004 0.000 0.265 253 K C -2.495 174.191 176.600 0.143 0.000 1.039 253 K CA -2.832 53.548 56.287 0.155 0.000 0.920 253 K CB 0.957 33.588 32.500 0.219 0.000 1.160 253 K HN -0.028 nan 8.250 nan 0.000 0.451 254 P HA -0.096 nan 4.420 nan 0.000 0.264 254 P C -0.381 176.939 177.300 0.033 0.000 1.179 254 P CA 0.237 63.353 63.100 0.027 0.000 0.763 254 P CB 1.144 32.859 31.700 0.024 0.000 0.806 255 T N 1.202 115.729 114.554 -0.044 0.000 2.645 255 T HA 0.693 5.040 4.350 -0.004 0.000 0.300 255 T C -1.273 173.381 174.700 -0.077 0.000 1.210 255 T CA -0.734 61.333 62.100 -0.055 0.000 1.034 255 T CB 0.828 69.538 68.868 -0.263 0.000 1.537 255 T HN 0.435 nan 8.240 nan 0.000 0.492 256 I N -0.845 119.686 120.570 -0.065 0.000 2.802 256 I HA 0.531 4.699 4.170 -0.004 0.000 0.298 256 I C 1.181 177.270 176.117 -0.046 0.000 1.176 256 I CA -0.880 60.392 61.300 -0.046 0.000 1.025 256 I CB 1.773 39.769 38.000 -0.007 0.000 1.243 256 I HN 0.573 nan 8.210 nan 0.000 0.424 257 T N 1.418 115.949 114.554 -0.038 0.000 2.668 257 T HA -0.290 4.058 4.350 -0.004 0.000 0.265 257 T C 1.443 176.156 174.700 0.022 0.000 1.041 257 T CA 2.721 64.811 62.100 -0.016 0.000 1.160 257 T CB -0.348 68.518 68.868 -0.003 0.000 0.857 257 T HN 0.859 nan 8.240 nan 0.000 0.455 258 E N 0.233 120.453 120.200 0.032 0.000 2.118 258 E HA -0.230 4.118 4.350 -0.004 0.000 0.195 258 E C 2.294 178.937 176.600 0.071 0.000 0.992 258 E CA 1.267 57.701 56.400 0.056 0.000 0.804 258 E CB -0.103 29.624 29.700 0.045 0.000 0.741 258 E HN 0.615 nan 8.360 nan 0.000 0.458 259 Q N 0.215 120.057 119.800 0.069 0.000 2.096 259 Q HA -0.110 4.228 4.340 -0.004 0.000 0.197 259 Q C 2.413 178.527 176.000 0.189 0.000 0.964 259 Q CA 1.517 57.392 55.803 0.121 0.000 0.838 259 Q CB 0.101 28.927 28.738 0.146 0.000 0.906 259 Q HN 0.351 nan 8.270 nan 0.000 0.444 260 V N -1.120 118.859 119.914 0.108 0.000 2.490 260 V HA -0.215 3.903 4.120 -0.004 0.000 0.250 260 V C 1.434 177.634 176.094 0.176 0.000 1.061 260 V CA 2.229 64.618 62.300 0.149 0.000 1.064 260 V CB -0.813 30.963 31.823 -0.077 0.000 0.670 260 V HN 0.358 nan 8.190 nan 0.000 0.461 261 N N 0.154 118.943 118.700 0.148 0.000 2.142 261 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 261 N C 1.951 177.535 175.510 0.124 0.000 1.023 261 N CA 1.464 54.647 53.050 0.222 0.000 0.852 261 N CB -0.153 38.488 38.487 0.257 0.000 0.998 261 N HN 0.647 nan 8.380 nan 0.000 0.424 262 E N 0.396 120.642 120.200 0.076 0.000 2.070 262 E HA -0.201 4.146 4.350 -0.004 0.000 0.197 262 E C 2.168 178.759 176.600 -0.015 0.000 1.004 262 E CA 1.572 57.972 56.400 -0.000 0.000 0.805 262 E CB 0.044 29.764 29.700 0.033 0.000 0.744 262 E HN 0.303 nan 8.360 nan 0.000 0.451 263 V N -0.805 119.149 119.914 0.066 0.000 2.427 263 V HA -0.185 3.933 4.120 -0.004 0.000 0.248 263 V C 2.088 178.202 176.094 0.033 0.000 1.051 263 V CA 1.349 63.674 62.300 0.041 0.000 1.048 263 V CB -0.555 31.305 31.823 0.062 0.000 0.666 263 V HN 0.210 nan 8.190 nan 0.000 0.456 264 L N 0.111 121.385 121.223 0.085 0.000 2.046 264 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 264 L C 2.987 179.871 176.870 0.024 0.000 1.077 264 L CA 2.417 57.322 54.840 0.108 0.000 0.747 264 L CB -0.591 41.593 42.059 0.210 0.000 0.896 264 L HN 0.489 nan 8.230 nan 0.000 0.432 265 Q N -0.033 119.649 119.800 -0.197 0.000 2.119 265 Q HA -0.220 4.118 4.340 -0.004 0.000 0.201 265 Q C 2.297 178.154 176.000 -0.238 0.000 0.972 265 Q CA 1.160 56.642 55.803 -0.534 0.000 0.847 265 Q CB 0.098 28.099 28.738 -1.228 0.000 0.903 265 Q HN 0.151 nan 8.270 nan 0.000 0.433 266 K N 0.474 120.782 120.400 -0.153 0.000 2.032 266 K HA -0.141 4.177 4.320 -0.004 0.000 0.209 266 K C 1.876 178.446 176.600 -0.050 0.000 1.048 266 K CA 1.529 57.764 56.287 -0.087 0.000 0.927 266 K CB -0.467 31.997 32.500 -0.060 0.000 0.712 266 K HN 0.325 nan 8.250 nan 0.000 0.441 267 A N 0.818 123.621 122.820 -0.028 0.000 1.969 267 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 267 A C 2.154 179.745 177.584 0.012 0.000 1.169 267 A CA 2.194 54.230 52.037 -0.001 0.000 0.635 267 A CB -0.578 18.432 19.000 0.018 0.000 0.810 267 A HN 0.535 nan 8.150 nan 0.000 0.445 268 S N -0.446 115.264 115.700 0.017 0.000 2.453 268 S HA -0.172 4.296 4.470 -0.004 0.000 0.231 268 S C 1.646 176.263 174.600 0.029 0.000 1.005 268 S CA 1.246 59.473 58.200 0.046 0.000 0.949 268 S CB -0.371 62.888 63.200 0.097 0.000 0.774 268 S HN 0.719 nan 8.310 nan 0.000 0.510 269 Q N 0.785 120.585 119.800 -0.000 0.000 2.384 269 Q HA 0.146 4.483 4.340 -0.004 0.000 0.207 269 Q C 1.752 177.752 176.000 0.000 0.000 0.904 269 Q CA 1.050 56.853 55.803 -0.001 0.000 0.933 269 Q CB 0.418 29.144 28.738 -0.020 0.000 1.077 269 Q HN 0.877 nan 8.270 nan 0.000 0.522 270 T N -3.349 111.204 114.554 -0.001 0.000 3.216 270 T HA -0.037 4.311 4.350 -0.004 0.000 0.167 270 T C 1.980 176.682 174.700 0.004 0.000 0.905 270 T CA 0.651 62.751 62.100 -0.001 0.000 1.042 270 T CB -0.742 68.120 68.868 -0.009 0.000 1.787 270 T HN 0.090 nan 8.240 nan 0.000 0.355 271 T N 0.488 115.043 114.554 0.002 0.000 2.929 271 T HA 0.071 4.418 4.350 -0.004 0.000 0.271 271 T C 1.430 176.139 174.700 0.015 0.000 1.085 271 T CA 0.866 62.970 62.100 0.007 0.000 1.125 271 T CB -0.407 68.463 68.868 0.004 0.000 0.874 271 T HN 0.277 nan 8.240 nan 0.000 0.494 272 M N 0.369 119.980 119.600 0.019 0.000 2.496 272 M HA 0.442 4.920 4.480 -0.004 0.000 0.330 272 M C 0.206 176.525 176.300 0.032 0.000 1.133 272 M CA -0.609 54.707 55.300 0.028 0.000 0.964 272 M CB 0.178 32.800 32.600 0.036 0.000 1.401 272 M HN 0.129 nan 8.290 nan 0.000 0.520 273 K N 1.367 121.782 120.400 0.026 0.000 2.491 273 K HA 0.234 4.551 4.320 -0.004 0.000 0.279 273 K C 1.280 177.900 176.600 0.033 0.000 1.026 273 K CA 1.816 58.121 56.287 0.030 0.000 1.070 273 K CB -0.083 32.430 32.500 0.022 0.000 0.887 273 K HN 0.526 nan 8.250 nan 0.000 0.481 274 G N 3.810 112.636 108.800 0.043 0.000 2.268 274 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.240 274 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.240 274 G C 0.597 175.525 174.900 0.046 0.000 1.010 274 G CA 0.239 45.365 45.100 0.044 0.000 0.618 274 G HN 0.492 nan 8.290 nan 0.000 0.516 275 I N 0.560 121.156 120.570 0.043 0.000 3.039 275 I HA 0.420 4.588 4.170 -0.004 0.000 0.270 275 I C 1.372 177.521 176.117 0.053 0.000 1.150 275 I CA 0.359 61.684 61.300 0.042 0.000 1.448 275 I CB -0.306 37.713 38.000 0.031 0.000 1.197 275 I HN 0.185 nan 8.210 nan 0.000 0.450 276 I N 1.736 122.343 120.570 0.061 0.000 2.406 276 I HA 0.236 4.403 4.170 -0.004 0.000 0.290 276 I C 0.118 176.294 176.117 0.098 0.000 0.999 276 I CA -0.537 60.809 61.300 0.076 0.000 1.124 276 I CB 2.013 40.062 38.000 0.080 0.000 1.289 276 I HN -0.015 nan 8.210 nan 0.000 0.441 277 K N 6.270 126.733 120.400 0.105 0.000 2.182 277 K HA 0.305 4.623 4.320 -0.004 0.000 0.262 277 K C -1.535 175.166 176.600 0.170 0.000 0.957 277 K CA -0.544 55.819 56.287 0.128 0.000 0.842 277 K CB 1.490 34.052 32.500 0.103 0.000 1.099 277 K HN 0.486 nan 8.250 nan 0.000 0.438 278 Y N 2.902 123.238 120.300 0.060 0.000 2.434 278 Y HA 0.236 4.783 4.550 -0.004 0.000 0.341 278 Y C -0.758 175.193 175.900 0.085 0.000 0.965 278 Y CA -0.142 57.997 58.100 0.066 0.000 1.205 278 Y CB 1.179 39.673 38.460 0.058 0.000 1.121 278 Y HN 0.515 nan 8.280 nan 0.000 0.507 279 S N 4.453 120.038 115.700 -0.192 0.000 2.438 279 S HA 0.256 4.723 4.470 -0.004 0.000 0.316 279 S C -0.398 174.062 174.600 -0.235 0.000 1.084 279 S CA -0.741 57.407 58.200 -0.088 0.000 1.107 279 S CB 0.236 63.504 63.200 0.113 0.000 0.981 279 S HN 0.786 nan 8.310 nan 0.000 0.466 280 D N 4.662 124.966 120.400 -0.159 0.000 2.559 280 D HA 0.232 4.869 4.640 -0.004 0.000 0.234 280 D C -0.008 176.288 176.300 -0.006 0.000 1.226 280 D CA -0.206 53.724 54.000 -0.117 0.000 0.830 280 D CB -0.255 40.510 40.800 -0.058 0.000 1.028 280 D HN 0.393 nan 8.370 nan 0.000 0.492 281 L N 0.727 121.962 121.223 0.020 0.000 2.331 281 L HA 0.453 4.791 4.340 -0.004 0.000 0.275 281 L C -2.075 174.815 176.870 0.034 0.000 1.022 281 L CA -2.217 52.636 54.840 0.021 0.000 0.812 281 L CB 1.885 43.948 42.059 0.006 0.000 1.257 281 L HN -0.198 nan 8.230 nan 0.000 0.435 282 P HA 0.226 nan 4.420 nan 0.000 0.244 282 P C -0.884 176.411 177.300 -0.008 0.000 1.769 282 P CA 0.099 63.217 63.100 0.029 0.000 1.102 282 P CB 0.044 31.755 31.700 0.018 0.000 1.937 283 L N 2.397 123.615 121.223 -0.009 0.000 2.331 283 L HA 0.667 5.005 4.340 -0.004 0.000 0.268 283 L C 0.862 177.627 176.870 -0.175 0.000 1.015 283 L CA -1.316 53.419 54.840 -0.174 0.000 0.807 283 L CB 1.766 43.603 42.059 -0.370 0.000 1.293 283 L HN 0.057 nan 8.230 nan 0.000 0.451 284 V N -2.864 116.823 119.914 -0.379 0.000 3.113 284 V HA 0.401 4.519 4.120 -0.004 0.000 0.316 284 V C 0.960 176.625 176.094 -0.715 0.000 1.125 284 V CA -0.004 62.089 62.300 -0.345 0.000 1.026 284 V CB 1.456 33.185 31.823 -0.156 0.000 1.080 284 V HN 0.928 nan 8.190 nan 0.000 0.444 285 S N 1.324 116.636 115.700 -0.647 0.000 2.381 285 S HA -0.262 4.205 4.470 -0.004 0.000 0.230 285 S C 1.825 176.198 174.600 -0.380 0.000 1.052 285 S CA 2.508 60.361 58.200 -0.578 0.000 1.068 285 S CB -1.297 61.870 63.200 -0.055 0.000 0.918 285 S HN 2.010 nan 8.310 nan 0.000 0.448 286 S N 0.942 116.456 115.700 -0.310 0.000 2.555 286 S HA 0.021 4.488 4.470 -0.004 0.000 0.230 286 S C 1.101 175.491 174.600 -0.350 0.000 0.978 286 S CA 0.681 58.727 58.200 -0.257 0.000 0.934 286 S CB -0.409 62.681 63.200 -0.184 0.000 0.766 286 S HN 0.521 nan 8.310 nan 0.000 0.533 287 D N 0.810 120.858 120.400 -0.587 0.000 2.347 287 D HA 0.106 4.744 4.640 -0.004 0.000 0.215 287 D C 0.380 176.221 176.300 -0.765 0.000 0.976 287 D CA 0.614 54.189 54.000 -0.708 0.000 0.884 287 D CB -0.165 40.078 40.800 -0.928 0.000 0.915 287 D HN 0.589 nan 8.370 nan 0.000 0.526 288 F N 0.415 120.186 119.950 -0.298 0.000 2.641 288 F HA 0.232 4.757 4.527 -0.004 0.000 0.302 288 F C 0.859 176.568 175.800 -0.151 0.000 1.098 288 F CA -0.586 57.284 58.000 -0.217 0.000 1.318 288 F CB 0.283 39.132 39.000 -0.251 0.000 1.035 288 F HN -0.482 nan 8.300 nan 0.000 0.551 289 R N 0.734 121.188 120.500 -0.077 0.000 2.484 289 R HA 0.274 4.612 4.340 -0.004 0.000 0.293 289 R C 1.227 177.433 176.300 -0.155 0.000 1.023 289 R CA 0.952 56.995 56.100 -0.096 0.000 1.037 289 R CB 0.040 30.256 30.300 -0.140 0.000 0.951 289 R HN 0.447 nan 8.270 nan 0.000 0.418 290 G N 2.309 110.984 108.800 -0.208 0.000 2.157 290 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.248 290 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.248 290 G C 0.177 174.955 174.900 -0.203 0.000 0.979 290 G CA 0.089 44.872 45.100 -0.530 0.000 0.650 290 G HN 0.582 nan 8.290 nan 0.000 0.529 291 T N 1.296 115.897 114.554 0.078 0.000 2.851 291 T HA 0.385 4.733 4.350 -0.004 0.000 0.298 291 T C 1.109 176.014 174.700 0.342 0.000 0.977 291 T CA 0.165 62.379 62.100 0.190 0.000 1.126 291 T CB 1.077 70.071 68.868 0.209 0.000 0.916 291 T HN 0.139 nan 8.240 nan 0.000 0.529 292 D N 2.187 122.774 120.400 0.312 0.000 2.224 292 D HA -0.010 4.628 4.640 -0.004 0.000 0.205 292 D C 0.726 177.133 176.300 0.178 0.000 0.965 292 D CA 0.782 54.958 54.000 0.292 0.000 0.852 292 D CB 0.194 41.132 40.800 0.229 0.000 0.947 292 D HN 0.562 nan 8.370 nan 0.000 0.494 293 E N -0.011 120.281 120.200 0.153 0.000 2.404 293 E HA 0.093 4.440 4.350 -0.004 0.000 0.261 293 E C 1.130 177.803 176.600 0.121 0.000 1.074 293 E CA 0.019 56.487 56.400 0.113 0.000 0.917 293 E CB 0.787 30.547 29.700 0.100 0.000 0.965 293 E HN -0.159 nan 8.360 nan 0.000 0.433 294 S N 0.318 116.071 115.700 0.088 0.000 2.436 294 S HA 0.011 4.478 4.470 -0.004 0.000 0.228 294 S C 0.188 174.829 174.600 0.068 0.000 1.014 294 S CA 0.304 58.554 58.200 0.083 0.000 0.950 294 S CB 0.339 63.563 63.200 0.040 0.000 0.784 294 S HN 0.313 nan 8.310 nan 0.000 0.504 295 S N 0.688 116.424 115.700 0.060 0.000 2.571 295 S HA 0.585 5.053 4.470 -0.004 0.000 0.284 295 S C -0.857 173.776 174.600 0.055 0.000 1.128 295 S CA -0.608 57.620 58.200 0.048 0.000 0.970 295 S CB 1.506 64.717 63.200 0.018 0.000 1.039 295 S HN 0.187 nan 8.310 nan 0.000 0.485 296 I N 2.682 123.276 120.570 0.039 0.000 2.428 296 I HA 0.284 4.452 4.170 -0.004 0.000 0.279 296 I C -0.425 175.691 176.117 -0.001 0.000 1.040 296 I CA -0.759 60.525 61.300 -0.027 0.000 1.171 296 I CB 1.269 39.116 38.000 -0.255 0.000 1.312 296 I HN 0.268 nan 8.210 nan 0.000 0.470 297 V N 4.901 124.829 119.914 0.024 0.000 2.529 297 V HA -0.025 4.093 4.120 -0.004 0.000 0.292 297 V C 0.427 176.492 176.094 -0.048 0.000 1.028 297 V CA 0.319 62.624 62.300 0.009 0.000 1.074 297 V CB 0.897 32.768 31.823 0.081 0.000 0.958 297 V HN 0.633 nan 8.190 nan 0.000 0.481 298 D N 3.713 124.102 120.400 -0.017 0.000 2.467 298 D HA 0.157 4.794 4.640 -0.004 0.000 0.220 298 D C 1.310 177.571 176.300 -0.065 0.000 1.103 298 D CA 0.266 54.283 54.000 0.028 0.000 0.886 298 D CB 1.404 42.302 40.800 0.164 0.000 1.025 298 D HN 0.651 nan 8.370 nan 0.000 0.514 299 S N 2.008 117.581 115.700 -0.212 0.000 2.359 299 S HA -0.255 4.213 4.470 -0.004 0.000 0.224 299 S C 1.965 176.540 174.600 -0.042 0.000 1.035 299 S CA 1.567 59.664 58.200 -0.171 0.000 1.018 299 S CB -0.493 62.476 63.200 -0.385 0.000 0.876 299 S HN 0.412 nan 8.310 nan 0.000 0.448 300 S N 1.525 117.208 115.700 -0.028 0.000 2.528 300 S HA 0.094 4.561 4.470 -0.004 0.000 0.244 300 S C 1.558 176.165 174.600 0.012 0.000 0.982 300 S CA 0.836 59.041 58.200 0.009 0.000 0.953 300 S CB -0.779 62.433 63.200 0.021 0.000 0.754 300 S HN 0.613 nan 8.310 nan 0.000 0.529 301 L N 0.764 121.990 121.223 0.005 0.000 2.585 301 L HA 0.184 4.521 4.340 -0.004 0.000 0.226 301 L C 0.672 177.532 176.870 -0.017 0.000 1.113 301 L CA -0.108 54.729 54.840 -0.006 0.000 0.876 301 L CB -0.539 41.509 42.059 -0.018 0.000 1.072 301 L HN 0.199 nan 8.230 nan 0.000 0.468 302 T N 2.104 116.652 114.554 -0.010 0.000 2.932 302 T HA 0.270 4.617 4.350 -0.004 0.000 0.312 302 T C -0.311 174.381 174.700 -0.014 0.000 1.071 302 T CA 0.545 62.640 62.100 -0.009 0.000 1.128 302 T CB 1.264 70.142 68.868 0.016 0.000 0.984 302 T HN 0.045 nan 8.240 nan 0.000 0.549 303 L N 2.719 123.925 121.223 -0.027 0.000 2.472 303 L HA 0.669 5.007 4.340 -0.004 0.000 0.260 303 L C -1.677 175.165 176.870 -0.047 0.000 0.963 303 L CA -0.833 53.989 54.840 -0.030 0.000 0.829 303 L CB 1.863 43.905 42.059 -0.028 0.000 1.348 303 L HN 0.403 nan 8.230 nan 0.000 0.408 304 V N 4.711 124.596 119.914 -0.048 0.000 2.482 304 V HA 0.420 4.537 4.120 -0.004 0.000 0.295 304 V C -0.292 175.774 176.094 -0.046 0.000 1.026 304 V CA -0.379 61.883 62.300 -0.064 0.000 0.856 304 V CB 1.682 33.452 31.823 -0.089 0.000 1.001 304 V HN 0.689 nan 8.190 nan 0.000 0.424 305 M N 3.837 123.411 119.600 -0.043 0.000 2.108 305 M HA 0.424 4.901 4.480 -0.004 0.000 0.354 305 M C 0.440 176.722 176.300 -0.030 0.000 1.229 305 M CA -0.194 55.087 55.300 -0.031 0.000 1.081 305 M CB -0.314 32.269 32.600 -0.027 0.000 1.606 305 M HN 0.792 nan 8.290 nan 0.000 0.467 306 D N 3.271 123.657 120.400 -0.024 0.000 2.751 306 D HA -0.218 4.420 4.640 -0.004 0.000 0.233 306 D C 1.067 177.353 176.300 -0.023 0.000 1.149 306 D CA 1.981 55.970 54.000 -0.019 0.000 0.682 306 D CB -0.901 39.890 40.800 -0.015 0.000 1.068 306 D HN 1.110 nan 8.370 nan 0.000 0.429 307 G N 0.448 109.228 108.800 -0.034 0.000 2.435 307 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.245 307 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.245 307 G C 0.619 175.483 174.900 -0.059 0.000 1.073 307 G CA 1.047 46.122 45.100 -0.042 0.000 0.638 307 G HN 0.749 nan 8.290 nan 0.000 0.521 308 D N -0.747 119.625 120.400 -0.047 0.000 2.503 308 D HA 0.319 4.956 4.640 -0.004 0.000 0.218 308 D C 0.628 176.898 176.300 -0.050 0.000 1.183 308 D CA -0.268 53.704 54.000 -0.046 0.000 0.827 308 D CB 0.114 40.906 40.800 -0.014 0.000 1.034 308 D HN 0.436 nan 8.370 nan 0.000 0.510 309 L N 2.500 123.690 121.223 -0.055 0.000 2.318 309 L HA 0.469 4.807 4.340 -0.004 0.000 0.277 309 L C -0.786 176.045 176.870 -0.065 0.000 1.008 309 L CA -0.860 53.951 54.840 -0.048 0.000 0.846 309 L CB 1.016 43.055 42.059 -0.032 0.000 1.220 309 L HN -0.021 nan 8.230 nan 0.000 0.423 310 V N 3.627 123.495 119.914 -0.076 0.000 2.769 310 V HA 0.675 4.793 4.120 -0.004 0.000 0.312 310 V C -0.768 175.291 176.094 -0.058 0.000 1.058 310 V CA -0.792 61.455 62.300 -0.088 0.000 0.952 310 V CB 2.104 33.839 31.823 -0.147 0.000 1.019 310 V HN 0.861 nan 8.190 nan 0.000 0.445 311 K N 3.353 123.721 120.400 -0.054 0.000 2.471 311 K HA 0.731 5.048 4.320 -0.004 0.000 0.252 311 K C -1.512 175.063 176.600 -0.041 0.000 0.938 311 K CA -0.583 55.678 56.287 -0.044 0.000 0.796 311 K CB 2.129 34.604 32.500 -0.042 0.000 1.161 311 K HN 1.238 nan 8.250 nan 0.000 0.425 312 V N 3.335 123.226 119.914 -0.038 0.000 2.789 312 V HA 0.618 4.736 4.120 -0.004 0.000 0.311 312 V C -1.181 174.876 176.094 -0.061 0.000 1.073 312 V CA -0.870 61.410 62.300 -0.034 0.000 0.921 312 V CB 1.739 33.560 31.823 -0.003 0.000 1.009 312 V HN 0.603 nan 8.190 nan 0.000 0.426 313 I N 4.545 125.062 120.570 -0.088 0.000 2.378 313 I HA 0.834 5.002 4.170 -0.004 0.000 0.291 313 I C 0.316 176.325 176.117 -0.180 0.000 0.992 313 I CA -0.466 60.734 61.300 -0.167 0.000 1.154 313 I CB 1.248 39.109 38.000 -0.232 0.000 1.315 313 I HN 1.036 nan 8.210 nan 0.000 0.448 314 A N 6.412 129.123 122.820 -0.181 0.000 2.374 314 A HA 0.703 5.020 4.320 -0.004 0.000 0.305 314 A C -1.432 176.115 177.584 -0.062 0.000 1.053 314 A CA -0.518 51.457 52.037 -0.103 0.000 0.726 314 A CB 0.792 19.780 19.000 -0.020 0.000 1.229 314 A HN 0.662 nan 8.150 nan 0.000 0.431 315 W N 0.749 121.984 121.300 -0.109 0.000 2.253 315 W HA 0.620 5.278 4.660 -0.003 0.000 0.348 315 W C -0.226 176.324 176.519 0.052 0.000 1.229 315 W CA 0.475 57.737 57.345 -0.139 0.000 1.335 315 W CB 0.830 29.943 29.460 -0.578 0.000 1.165 315 W HN 0.717 nan 8.180 nan 0.000 0.631 316 Y N -1.202 119.186 120.300 0.148 0.000 2.521 316 Y HA 0.209 4.756 4.550 -0.004 0.000 0.326 316 Y C -1.277 174.687 175.900 0.108 0.000 1.176 316 Y CA -2.030 56.125 58.100 0.091 0.000 1.079 316 Y CB 0.465 38.970 38.460 0.076 0.000 1.341 316 Y HN 0.344 nan 8.280 nan 0.000 0.456 317 D N 3.906 124.430 120.400 0.206 0.000 2.453 317 D HA 0.049 4.687 4.640 -0.004 0.000 0.223 317 D C 0.645 177.066 176.300 0.202 0.000 1.183 317 D CA 0.061 54.146 54.000 0.142 0.000 0.933 317 D CB 0.432 41.370 40.800 0.230 0.000 1.038 317 D HN 0.830 nan 8.370 nan 0.000 0.513 318 N N 2.862 121.595 118.700 0.054 0.000 2.430 318 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 318 N C 0.730 176.362 175.510 0.203 0.000 1.032 318 N CA 0.982 54.136 53.050 0.174 0.000 0.893 318 N CB 0.200 38.667 38.487 -0.034 0.000 0.957 318 N HN 0.555 nan 8.380 nan 0.000 0.442 319 E N -0.301 120.015 120.200 0.192 0.000 2.083 319 E HA -0.001 4.347 4.350 -0.004 0.000 0.193 319 E C 1.665 178.444 176.600 0.298 0.000 0.950 319 E CA -0.069 56.466 56.400 0.225 0.000 0.849 319 E CB -0.265 29.543 29.700 0.179 0.000 0.827 319 E HN 0.304 nan 8.360 nan 0.000 0.465 320 W N 1.874 123.240 121.300 0.110 0.000 2.379 320 W HA -0.065 4.592 4.660 -0.005 0.000 0.307 320 W C 2.002 178.592 176.519 0.119 0.000 1.200 320 W CA 1.952 59.353 57.345 0.093 0.000 1.297 320 W CB -0.407 29.082 29.460 0.049 0.000 1.140 320 W HN 0.127 nan 8.180 nan 0.000 0.507 321 G N -0.267 108.739 108.800 0.344 0.000 2.446 321 G HA2 -0.402 3.555 3.960 -0.004 0.000 0.217 321 G HA3 -0.402 3.555 3.960 -0.004 0.000 0.217 321 G C 1.334 176.311 174.900 0.128 0.000 1.168 321 G CA 1.286 46.522 45.100 0.228 0.000 0.771 321 G HN 0.397 nan 8.290 nan 0.000 0.551 322 Y N 2.072 122.427 120.300 0.091 0.000 2.097 322 Y HA -0.163 4.385 4.550 -0.004 0.000 0.282 322 Y C 3.135 179.040 175.900 0.009 0.000 1.152 322 Y CA 1.920 60.059 58.100 0.065 0.000 1.136 322 Y CB -0.386 38.138 38.460 0.108 0.000 0.975 322 Y HN 0.226 nan 8.280 nan 0.000 0.498 323 S N 0.122 115.826 115.700 0.008 0.000 2.400 323 S HA -0.221 4.246 4.470 -0.004 0.000 0.232 323 S C 1.814 176.271 174.600 -0.240 0.000 1.025 323 S CA 1.227 59.366 58.200 -0.102 0.000 0.993 323 S CB -0.270 62.884 63.200 -0.077 0.000 0.808 323 S HN 0.523 nan 8.310 nan 0.000 0.478 324 Q N 0.621 120.221 119.800 -0.333 0.000 2.167 324 Q HA 0.046 4.383 4.340 -0.004 0.000 0.202 324 Q C 2.183 178.069 176.000 -0.190 0.000 0.970 324 Q CA 0.929 56.548 55.803 -0.308 0.000 0.855 324 Q CB -0.175 28.404 28.738 -0.265 0.000 0.911 324 Q HN 0.344 nan 8.270 nan 0.000 0.438 325 R N 0.113 120.495 120.500 -0.197 0.000 2.093 325 R HA -0.040 4.297 4.340 -0.004 0.000 0.224 325 R C 2.324 178.497 176.300 -0.213 0.000 1.101 325 R CA 0.949 56.935 56.100 -0.189 0.000 0.979 325 R CB -1.253 28.925 30.300 -0.203 0.000 0.877 325 R HN 0.300 nan 8.270 nan 0.000 0.441 326 V N 0.095 119.835 119.914 -0.289 0.000 2.515 326 V HA -0.135 3.983 4.120 -0.004 0.000 0.250 326 V C 2.090 178.207 176.094 0.038 0.000 1.058 326 V CA 1.468 63.662 62.300 -0.178 0.000 1.064 326 V CB -0.326 31.377 31.823 -0.200 0.000 0.675 326 V HN -0.020 nan 8.190 nan 0.000 0.461 327 V N 1.029 120.987 119.914 0.074 0.000 2.261 327 V HA -0.202 3.916 4.120 -0.004 0.000 0.246 327 V C 2.568 178.657 176.094 -0.008 0.000 1.047 327 V CA 2.593 64.933 62.300 0.066 0.000 1.015 327 V CB -0.895 30.828 31.823 -0.166 0.000 0.642 327 V HN 0.565 nan 8.190 nan 0.000 0.446 328 D N -0.070 120.290 120.400 -0.067 0.000 2.133 328 D HA -0.202 4.436 4.640 -0.004 0.000 0.192 328 D C 1.936 178.170 176.300 -0.110 0.000 1.001 328 D CA 1.501 55.453 54.000 -0.079 0.000 0.844 328 D CB -0.410 40.341 40.800 -0.082 0.000 0.944 328 D HN 0.348 nan 8.370 nan 0.000 0.447 329 L N 0.507 121.653 121.223 -0.129 0.000 2.141 329 L HA -0.027 4.311 4.340 -0.004 0.000 0.209 329 L C 2.038 178.775 176.870 -0.222 0.000 1.094 329 L CA 1.584 56.303 54.840 -0.201 0.000 0.763 329 L CB -0.627 41.333 42.059 -0.164 0.000 0.908 329 L HN -0.026 nan 8.230 nan 0.000 0.437 330 A N -0.881 121.872 122.820 -0.112 0.000 1.873 330 A HA -0.131 4.187 4.320 -0.004 0.000 0.215 330 A C 2.114 179.642 177.584 -0.093 0.000 1.186 330 A CA 1.374 53.358 52.037 -0.088 0.000 0.616 330 A CB -0.546 18.467 19.000 0.022 0.000 0.823 330 A HN 0.491 nan 8.150 nan 0.000 0.442 331 E N -0.073 120.090 120.200 -0.062 0.000 2.118 331 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 331 E C 1.993 178.534 176.600 -0.099 0.000 0.992 331 E CA 0.939 57.309 56.400 -0.051 0.000 0.804 331 E CB -0.436 29.244 29.700 -0.033 0.000 0.741 331 E HN 0.651 nan 8.360 nan 0.000 0.458 332 L N 0.299 121.413 121.223 -0.182 0.000 2.056 332 L HA -0.127 4.210 4.340 -0.004 0.000 0.207 332 L C 2.337 179.018 176.870 -0.315 0.000 1.078 332 L CA 1.227 55.909 54.840 -0.263 0.000 0.749 332 L CB -0.307 41.502 42.059 -0.416 0.000 0.901 332 L HN 0.050 nan 8.230 nan 0.000 0.433 333 A N -0.174 122.418 122.820 -0.379 0.000 1.902 333 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 333 A C 2.439 180.034 177.584 0.018 0.000 1.181 333 A CA 1.626 53.543 52.037 -0.200 0.000 0.623 333 A CB -0.741 18.176 19.000 -0.137 0.000 0.818 333 A HN 0.546 nan 8.150 nan 0.000 0.443 334 A N -0.009 122.795 122.820 -0.027 0.000 1.883 334 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 334 A C 1.937 179.532 177.584 0.019 0.000 1.186 334 A CA 1.283 53.323 52.037 0.006 0.000 0.624 334 A CB -0.454 18.541 19.000 -0.007 0.000 0.822 334 A HN 0.493 nan 8.150 nan 0.000 0.444 335 R N 0.263 120.764 120.500 0.002 0.000 2.845 335 R HA 0.019 4.356 4.340 -0.004 0.000 0.220 335 R C -0.511 175.818 176.300 0.049 0.000 1.528 335 R CA 0.954 57.063 56.100 0.014 0.000 1.374 335 R CB -0.458 29.841 30.300 -0.002 0.000 1.104 335 R HN 0.739 nan 8.270 nan 0.000 0.510 336 K N -2.651 117.795 120.400 0.077 0.000 3.460 336 K HA 0.044 4.361 4.320 -0.004 0.000 0.151 336 K C -0.476 176.172 176.600 0.081 0.000 1.214 336 K CA -0.163 56.184 56.287 0.101 0.000 0.746 336 K CB -0.422 32.188 32.500 0.183 0.000 0.933 336 K HN -0.073 nan 8.250 nan 0.000 0.424 337 S N 0.106 115.789 115.700 -0.028 0.000 2.484 337 S HA 0.789 5.256 4.470 -0.004 0.000 0.256 337 S C 0.570 174.831 174.600 -0.564 0.000 1.223 337 S CA 0.638 58.679 58.200 -0.265 0.000 1.002 337 S CB 0.830 63.984 63.200 -0.077 0.000 1.043 337 S HN 0.640 nan 8.310 nan 0.000 0.517 338 G N 0.000 108.507 108.800 -0.489 0.000 5.446 338 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 338 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 338 G CA 0.000 44.912 45.100 -0.313 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925