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 3lwr_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRXXXXXXXX XXLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.052 176.300 -0.413 0.000 0.893 11 R CA 0.000 55.492 56.100 -1.013 0.000 0.921 11 R CB 0.000 30.037 30.300 -0.438 0.000 0.687 12 I N 2.192 122.600 120.570 -0.270 0.000 2.378 12 I HA 0.481 4.652 4.170 0.001 0.000 0.291 12 I C -0.512 175.620 176.117 0.025 0.000 0.992 12 I CA -1.426 59.836 61.300 -0.063 0.000 1.154 12 I CB 1.407 39.372 38.000 -0.058 0.000 1.315 12 I HN -0.019 nan 8.210 nan 0.000 0.448 13 L N 8.861 130.050 121.223 -0.056 0.000 2.313 13 L HA 0.571 4.912 4.340 0.001 0.000 0.268 13 L C -1.439 175.269 176.870 -0.271 0.000 1.010 13 L CA -1.909 52.763 54.840 -0.279 0.000 0.814 13 L CB 0.887 42.827 42.059 -0.198 0.000 1.304 13 L HN 0.226 nan 8.230 nan 0.000 0.441 14 P HA -0.141 nan 4.420 nan 0.000 0.216 14 P C 1.073 178.317 177.300 -0.093 0.000 1.150 14 P CA 1.646 64.635 63.100 -0.185 0.000 0.843 14 P CB 0.223 31.832 31.700 -0.152 0.000 0.787 15 A N -0.495 122.280 122.820 -0.075 0.000 2.178 15 A HA -0.166 4.155 4.320 0.001 0.000 0.218 15 A C 1.581 179.153 177.584 -0.021 0.000 1.157 15 A CA 1.486 53.520 52.037 -0.004 0.000 0.689 15 A CB -1.032 17.983 19.000 0.025 0.000 0.787 15 A HN 0.114 nan 8.150 nan 0.000 0.465 16 D N 0.074 120.444 120.400 -0.050 0.000 2.328 16 D HA 0.114 4.754 4.640 0.001 0.000 0.226 16 D C 0.724 176.998 176.300 -0.043 0.000 1.066 16 D CA -0.066 53.909 54.000 -0.043 0.000 0.861 16 D CB -0.194 40.577 40.800 -0.047 0.000 0.912 16 D HN 0.719 nan 8.370 nan 0.000 0.521 17 I N -0.794 119.747 120.570 -0.048 0.000 2.683 17 I HA 0.056 4.227 4.170 0.001 0.000 0.286 17 I C -0.047 176.035 176.117 -0.058 0.000 1.175 17 I CA -0.362 60.908 61.300 -0.049 0.000 1.429 17 I CB 0.306 38.275 38.000 -0.051 0.000 1.371 17 I HN -0.409 nan 8.210 nan 0.000 0.569 18 K N 6.756 127.129 120.400 -0.046 0.000 2.349 18 K HA 0.382 4.703 4.320 0.001 0.000 0.288 18 K C -0.487 176.073 176.600 -0.067 0.000 1.058 18 K CA -0.283 55.977 56.287 -0.046 0.000 0.953 18 K CB 0.691 33.178 32.500 -0.022 0.000 0.997 18 K HN 0.571 nan 8.250 nan 0.000 0.477 19 R N 1.992 122.419 120.500 -0.121 0.000 2.486 19 R HA 0.200 4.541 4.340 0.001 0.000 0.286 19 R C -0.296 176.005 176.300 0.001 0.000 0.999 19 R CA -0.676 55.330 56.100 -0.157 0.000 0.993 19 R CB 1.141 31.099 30.300 -0.569 0.000 1.084 19 R HN 0.572 nan 8.270 nan 0.000 0.487 20 E N 1.379 121.620 120.200 0.067 0.000 2.249 20 E HA 0.198 4.549 4.350 0.001 0.000 0.280 20 E C -0.633 176.098 176.600 0.218 0.000 1.016 20 E CA -0.661 55.807 56.400 0.112 0.000 0.830 20 E CB 1.897 31.635 29.700 0.064 0.000 1.081 20 E HN 0.155 nan 8.360 nan 0.000 0.395 21 V N 4.416 124.428 119.914 0.163 0.000 2.498 21 V HA 0.181 4.302 4.120 0.001 0.000 0.279 21 V C 0.109 176.227 176.094 0.041 0.000 1.048 21 V CA -0.352 62.007 62.300 0.099 0.000 0.967 21 V CB 0.450 32.226 31.823 -0.079 0.000 0.988 21 V HN 0.468 nan 8.190 nan 0.000 0.473 22 L N 5.597 126.851 121.223 0.052 0.000 2.296 22 L HA 0.542 4.883 4.340 0.001 0.000 0.286 22 L C -0.500 176.373 176.870 0.005 0.000 1.023 22 L CA -0.664 54.194 54.840 0.031 0.000 0.812 22 L CB 1.669 43.760 42.059 0.054 0.000 1.223 22 L HN 0.393 nan 8.230 nan 0.000 0.421 23 I N 3.443 124.005 120.570 -0.013 0.000 2.312 23 I HA 0.124 4.295 4.170 0.001 0.000 0.291 23 I C 0.845 176.960 176.117 -0.003 0.000 1.031 23 I CA 0.212 61.496 61.300 -0.026 0.000 1.293 23 I CB 1.325 39.302 38.000 -0.038 0.000 1.403 23 I HN 0.791 nan 8.210 nan 0.000 0.484 24 K N 3.812 124.216 120.400 0.007 0.000 2.190 24 K HA 0.007 4.328 4.320 0.001 0.000 0.202 24 K C 0.215 176.822 176.600 0.011 0.000 1.045 24 K CA 0.583 56.879 56.287 0.016 0.000 0.976 24 K CB 0.478 32.996 32.500 0.029 0.000 0.849 24 K HN 0.519 nan 8.250 nan 0.000 0.468 25 D N 1.137 121.543 120.400 0.010 0.000 2.464 25 D HA 0.081 4.722 4.640 0.001 0.000 0.243 25 D C -0.058 176.241 176.300 -0.003 0.000 1.104 25 D CA -0.040 53.965 54.000 0.009 0.000 0.883 25 D CB 1.529 42.340 40.800 0.020 0.000 1.050 25 D HN 0.023 nan 8.370 nan 0.000 0.524 26 E N 1.440 121.636 120.200 -0.007 0.000 2.187 26 E HA -0.153 4.197 4.350 0.001 0.000 0.199 26 E C 0.838 177.429 176.600 -0.014 0.000 1.004 26 E CA 1.155 57.546 56.400 -0.015 0.000 0.813 26 E CB 0.158 29.850 29.700 -0.013 0.000 0.736 26 E HN 0.374 nan 8.360 nan 0.000 0.468 27 N N -0.164 118.534 118.700 -0.004 0.000 2.268 27 N HA 0.143 4.884 4.740 0.001 0.000 0.204 27 N C -0.644 174.869 175.510 0.006 0.000 1.124 27 N CA 0.303 53.352 53.050 -0.001 0.000 0.838 27 N CB 0.486 38.975 38.487 0.003 0.000 0.994 27 N HN 0.040 nan 8.380 nan 0.000 0.489 28 A N 1.001 123.826 122.820 0.008 0.000 2.488 28 A HA 0.267 4.588 4.320 0.001 0.000 0.249 28 A C 0.266 177.860 177.584 0.016 0.000 1.083 28 A CA 0.168 52.219 52.037 0.023 0.000 0.768 28 A CB 0.403 19.421 19.000 0.029 0.000 1.017 28 A HN 0.228 nan 8.150 nan 0.000 0.496 29 E N 0.370 120.589 120.200 0.031 0.000 2.393 29 E HA 0.563 4.913 4.350 0.001 0.000 0.273 29 E C -0.982 175.648 176.600 0.050 0.000 0.918 29 E CA -0.811 55.601 56.400 0.020 0.000 0.773 29 E CB 2.094 31.793 29.700 -0.002 0.000 1.275 29 E HN 0.526 nan 8.360 nan 0.000 0.451 30 T N 0.354 114.931 114.554 0.039 0.000 2.885 30 T HA 0.269 4.619 4.350 0.001 0.000 0.285 30 T C -0.942 173.748 174.700 -0.017 0.000 1.019 30 T CA -0.709 61.441 62.100 0.082 0.000 1.010 30 T CB 0.793 69.736 68.868 0.125 0.000 1.022 30 T HN 0.514 nan 8.240 nan 0.000 0.466 31 N N 4.141 122.799 118.700 -0.069 0.000 2.414 31 N HA 0.299 5.040 4.740 0.001 0.000 0.256 31 N C -1.834 173.474 175.510 -0.336 0.000 1.029 31 N CA -2.142 50.688 53.050 -0.367 0.000 0.948 31 N CB 1.373 39.274 38.487 -0.977 0.000 1.102 31 N HN 0.328 nan 8.380 nan 0.000 0.496 32 P HA -0.072 nan 4.420 nan 0.000 0.228 32 P C -0.116 177.000 177.300 -0.306 0.000 1.151 32 P CA 0.859 63.820 63.100 -0.231 0.000 0.770 32 P CB 0.272 31.860 31.700 -0.186 0.000 0.786 33 D N -2.538 117.599 120.400 -0.440 0.000 2.348 33 D HA -0.022 4.619 4.640 0.001 0.000 0.211 33 D C 0.323 176.423 176.300 -0.333 0.000 0.998 33 D CA 0.584 54.339 54.000 -0.408 0.000 0.873 33 D CB -0.011 40.530 40.800 -0.432 0.000 0.925 33 D HN 0.187 nan 8.370 nan 0.000 0.524 34 W N 1.198 122.253 121.300 -0.409 0.000 2.512 34 W HA 0.527 5.188 4.660 0.002 0.000 0.335 34 W C 1.112 177.097 176.519 -0.890 0.000 1.088 34 W CA -0.922 56.015 57.345 -0.680 0.000 1.236 34 W CB 0.454 29.448 29.460 -0.776 0.000 1.307 34 W HN 0.011 nan 8.180 nan 0.000 0.567 35 G N 1.278 109.630 108.800 -0.747 0.000 2.829 35 G HA2 -0.176 3.785 3.960 0.001 0.000 0.628 35 G HA3 -0.176 3.785 3.960 0.001 0.000 0.628 35 G C -1.629 172.787 174.900 -0.806 0.000 1.412 35 G CA -0.942 43.882 45.100 -0.459 0.000 0.864 35 G HN 0.331 nan 8.290 nan 0.000 0.544 36 F N 1.497 121.105 119.950 -0.570 0.000 2.810 36 F HA 0.429 4.957 4.527 0.001 0.000 0.373 36 F C -1.672 173.987 175.800 -0.235 0.000 1.174 36 F CA -1.385 56.288 58.000 -0.545 0.000 1.141 36 F CB 2.271 40.706 39.000 -0.941 0.000 1.420 36 F HN 0.344 nan 8.300 nan 0.000 0.518 37 P HA 0.065 nan 4.420 nan 0.000 0.267 37 P C -2.240 175.109 177.300 0.083 0.000 1.200 37 P CA -1.000 62.151 63.100 0.085 0.000 0.772 37 P CB 0.953 32.680 31.700 0.046 0.000 0.855 38 P HA -0.212 nan 4.420 nan 0.000 0.219 38 P C 1.072 178.395 177.300 0.037 0.000 1.158 38 P CA 1.804 64.971 63.100 0.112 0.000 0.895 38 P CB -0.057 31.708 31.700 0.110 0.000 0.792 39 E N -1.385 118.817 120.200 0.004 0.000 2.445 39 E HA -0.023 4.328 4.350 0.001 0.000 0.189 39 E C 1.327 177.908 176.600 -0.031 0.000 1.069 39 E CA 0.337 56.712 56.400 -0.043 0.000 0.871 39 E CB -0.216 29.459 29.700 -0.042 0.000 0.991 39 E HN 0.343 nan 8.360 nan 0.000 0.481 40 K N 0.596 120.999 120.400 0.005 0.000 2.374 40 K HA 0.135 4.456 4.320 0.001 0.000 0.202 40 K C 0.127 176.793 176.600 0.110 0.000 1.040 40 K CA -0.168 56.136 56.287 0.030 0.000 1.085 40 K CB 0.562 33.056 32.500 -0.011 0.000 0.873 40 K HN -0.095 nan 8.250 nan 0.000 0.539 41 R N 2.499 123.042 120.500 0.072 0.000 2.316 41 R HA 0.156 4.497 4.340 0.001 0.000 0.314 41 R C -2.437 173.880 176.300 0.027 0.000 1.069 41 R CA -1.750 54.390 56.100 0.066 0.000 0.959 41 R CB 0.525 30.902 30.300 0.128 0.000 0.987 41 R HN 0.073 nan 8.270 nan 0.000 0.446 42 P HA -0.058 nan 4.420 nan 0.000 0.270 42 P C 0.762 178.093 177.300 0.051 0.000 1.223 42 P CA -0.230 62.890 63.100 0.033 0.000 0.785 42 P CB 0.516 32.242 31.700 0.042 0.000 0.923 43 I N 1.737 122.318 120.570 0.018 0.000 2.194 43 I HA -0.310 3.861 4.170 0.001 0.000 0.246 43 I C 1.623 177.785 176.117 0.075 0.000 1.093 43 I CA 2.047 63.330 61.300 -0.028 0.000 1.355 43 I CB -0.480 37.365 38.000 -0.259 0.000 1.046 43 I HN 0.342 nan 8.210 nan 0.000 0.413 44 E N -0.275 120.011 120.200 0.142 0.000 2.106 44 E HA -0.230 4.121 4.350 0.001 0.000 0.192 44 E C 2.210 178.917 176.600 0.179 0.000 0.984 44 E CA 1.682 58.203 56.400 0.203 0.000 0.806 44 E CB -0.458 29.376 29.700 0.223 0.000 0.750 44 E HN 0.582 nan 8.360 nan 0.000 0.458 45 M N -0.121 119.584 119.600 0.175 0.000 2.175 45 M HA -0.181 4.300 4.480 0.001 0.000 0.264 45 M C 2.275 178.788 176.300 0.356 0.000 1.063 45 M CA 1.581 57.033 55.300 0.253 0.000 1.119 45 M CB -0.130 32.555 32.600 0.142 0.000 1.377 45 M HN 0.261 nan 8.290 nan 0.000 0.415 46 H N 0.406 119.566 119.070 0.151 0.000 2.352 46 H HA -0.170 4.387 4.556 0.002 0.000 0.299 46 H C 1.855 177.249 175.328 0.111 0.000 1.097 46 H CA 2.249 58.371 56.048 0.125 0.000 1.311 46 H CB -0.062 29.709 29.762 0.014 0.000 1.377 46 H HN 0.457 nan 8.280 nan 0.000 0.504 47 I N 0.930 121.516 120.570 0.027 0.000 2.252 47 I HA -0.268 3.903 4.170 0.001 0.000 0.245 47 I C 2.626 178.720 176.117 -0.038 0.000 1.102 47 I CA 0.854 62.135 61.300 -0.031 0.000 1.385 47 I CB -0.264 37.812 38.000 0.127 0.000 1.064 47 I HN 0.288 nan 8.210 nan 0.000 0.414 48 Q N 0.236 120.019 119.800 -0.029 0.000 2.234 48 Q HA -0.122 4.219 4.340 0.001 0.000 0.206 48 Q C 0.793 176.488 176.000 -0.509 0.000 0.980 48 Q CA 1.516 57.154 55.803 -0.275 0.000 0.869 48 Q CB -0.118 28.397 28.738 -0.372 0.000 0.912 48 Q HN 0.495 nan 8.270 nan 0.000 0.436 49 F N -0.287 119.692 119.950 0.050 0.000 2.928 49 F HA 0.422 4.949 4.527 0.001 0.000 0.337 49 F C 0.843 176.629 175.800 -0.024 0.000 1.259 49 F CA -0.583 57.449 58.000 0.052 0.000 1.267 49 F CB 0.752 39.836 39.000 0.141 0.000 0.986 49 F HN -0.206 nan 8.300 nan 0.000 0.507 50 G N 0.033 108.830 108.800 -0.006 0.000 2.454 50 G HA2 0.678 4.639 3.960 0.001 0.000 0.329 50 G HA3 0.678 4.639 3.960 0.001 0.000 0.329 50 G C -1.504 173.363 174.900 -0.055 0.000 1.177 50 G CA -0.751 44.280 45.100 -0.114 0.000 0.951 50 G HN -0.052 nan 8.290 nan 0.000 0.485 51 V N 1.301 121.193 119.914 -0.037 0.000 2.686 51 V HA 0.399 4.519 4.120 0.001 0.000 0.306 51 V C -0.455 175.637 176.094 -0.003 0.000 1.065 51 V CA -0.542 61.761 62.300 0.006 0.000 0.894 51 V CB 1.804 33.706 31.823 0.132 0.000 1.004 51 V HN 0.656 nan 8.190 nan 0.000 0.424 52 I N 3.447 123.978 120.570 -0.066 0.000 2.359 52 I HA 0.369 4.540 4.170 0.001 0.000 0.294 52 I C 0.532 176.573 176.117 -0.126 0.000 0.987 52 I CA -0.169 61.095 61.300 -0.060 0.000 1.225 52 I CB 1.212 39.179 38.000 -0.055 0.000 1.366 52 I HN 0.666 nan 8.210 nan 0.000 0.466 53 N N 6.872 125.557 118.700 -0.026 0.000 2.868 53 N HA 0.205 4.946 4.740 0.001 0.000 0.252 53 N C -0.852 174.632 175.510 -0.042 0.000 1.130 53 N CA -0.615 52.407 53.050 -0.046 0.000 1.026 53 N CB 0.472 39.088 38.487 0.216 0.000 1.335 53 N HN 0.397 nan 8.380 nan 0.000 0.516 54 L N 2.466 123.630 121.223 -0.099 0.000 2.349 54 L HA 0.204 4.545 4.340 0.001 0.000 0.275 54 L C -0.039 176.807 176.870 -0.041 0.000 1.115 54 L CA -0.098 54.712 54.840 -0.051 0.000 0.820 54 L CB 1.032 43.057 42.059 -0.057 0.000 1.135 54 L HN 0.315 nan 8.230 nan 0.000 0.445 55 D N 5.105 125.499 120.400 -0.009 0.000 2.483 55 D HA 0.047 4.688 4.640 0.001 0.000 0.220 55 D C -0.131 176.170 176.300 0.001 0.000 1.173 55 D CA -0.164 53.834 54.000 -0.003 0.000 0.964 55 D CB 0.184 40.994 40.800 0.016 0.000 1.046 55 D HN 0.450 nan 8.370 nan 0.000 0.517 56 K N 4.128 124.513 120.400 -0.025 0.000 2.484 56 K HA 0.108 4.429 4.320 0.001 0.000 0.280 56 K C -2.336 174.267 176.600 0.004 0.000 1.013 56 K CA -0.960 55.311 56.287 -0.026 0.000 1.029 56 K CB 0.630 33.084 32.500 -0.076 0.000 0.902 56 K HN 0.215 nan 8.250 nan 0.000 0.481 57 P HA 0.265 nan 4.420 nan 0.000 0.281 57 P C -2.711 174.609 177.300 0.034 0.000 1.249 57 P CA -2.014 61.120 63.100 0.057 0.000 0.810 57 P CB 0.417 32.187 31.700 0.116 0.000 1.008 58 P HA 0.236 nan 4.420 nan 0.000 0.271 58 P C 0.864 178.186 177.300 0.036 0.000 1.218 58 P CA 0.732 63.845 63.100 0.021 0.000 0.780 58 P CB 0.267 31.979 31.700 0.021 0.000 0.901 59 G N 1.924 110.736 108.800 0.021 0.000 2.472 59 G HA2 -0.101 3.860 3.960 0.001 0.000 0.217 59 G HA3 -0.101 3.860 3.960 0.001 0.000 0.217 59 G C -2.492 172.419 174.900 0.019 0.000 2.125 59 G CA -0.329 44.794 45.100 0.038 0.000 1.637 59 G HN 0.581 nan 8.290 nan 0.000 0.548 60 P HA 0.399 nan 4.420 nan 0.000 0.272 60 P C 0.588 177.791 177.300 -0.162 0.000 1.230 60 P CA 0.912 63.966 63.100 -0.077 0.000 0.788 60 P CB 0.435 31.992 31.700 -0.238 0.000 0.949 61 T N -2.199 112.234 114.554 -0.202 0.000 2.766 61 T HA 0.112 4.462 4.350 0.001 0.000 0.295 61 T C 1.364 175.878 174.700 -0.311 0.000 1.024 61 T CA -0.218 61.738 62.100 -0.240 0.000 1.018 61 T CB -0.184 68.541 68.868 -0.239 0.000 1.002 61 T HN 0.229 nan 8.240 nan 0.000 0.532 62 S N 0.101 115.586 115.700 -0.358 0.000 2.382 62 S HA -0.106 4.365 4.470 0.001 0.000 0.228 62 S C 1.780 176.290 174.600 -0.150 0.000 1.027 62 S CA 1.291 59.253 58.200 -0.397 0.000 0.991 62 S CB -0.735 62.045 63.200 -0.700 0.000 0.823 62 S HN 0.855 nan 8.310 nan 0.000 0.469 63 H N 0.779 119.822 119.070 -0.044 0.000 2.357 63 H HA -0.007 4.550 4.556 0.001 0.000 0.301 63 H C 2.366 177.594 175.328 -0.166 0.000 1.082 63 H CA 1.179 57.237 56.048 0.016 0.000 1.342 63 H CB -0.002 29.765 29.762 0.009 0.000 1.389 63 H HN 0.422 nan 8.280 nan 0.000 0.511 64 E N 0.494 120.580 120.200 -0.189 0.000 2.058 64 E HA -0.155 4.196 4.350 0.001 0.000 0.194 64 E C 2.402 178.411 176.600 -0.985 0.000 0.997 64 E CA 1.193 57.284 56.400 -0.516 0.000 0.801 64 E CB 0.021 29.390 29.700 -0.551 0.000 0.746 64 E HN 0.173 nan 8.360 nan 0.000 0.450 65 V N 0.811 120.208 119.914 -0.861 0.000 2.324 65 V HA -0.258 3.863 4.120 0.001 0.000 0.250 65 V C 2.273 178.200 176.094 -0.279 0.000 1.060 65 V CA 1.470 63.358 62.300 -0.686 0.000 1.042 65 V CB -0.322 31.277 31.823 -0.373 0.000 0.650 65 V HN 0.158 nan 8.190 nan 0.000 0.450 66 V N -0.073 119.753 119.914 -0.148 0.000 2.453 66 V HA -0.154 3.967 4.120 0.001 0.000 0.247 66 V C 2.626 178.701 176.094 -0.033 0.000 1.048 66 V CA 1.581 63.862 62.300 -0.030 0.000 1.049 66 V CB -0.981 30.869 31.823 0.045 0.000 0.672 66 V HN 0.552 nan 8.190 nan 0.000 0.457 67 A N -0.185 122.588 122.820 -0.078 0.000 1.908 67 A HA -0.217 4.104 4.320 0.001 0.000 0.218 67 A C 1.944 179.607 177.584 0.132 0.000 1.181 67 A CA 1.916 53.951 52.037 -0.004 0.000 0.627 67 A CB -0.706 18.285 19.000 -0.016 0.000 0.818 67 A HN 0.638 nan 8.150 nan 0.000 0.445 68 W N 0.010 121.302 121.300 -0.013 0.000 2.358 68 W HA -0.097 4.565 4.660 0.002 0.000 0.303 68 W C 2.106 178.591 176.519 -0.057 0.000 1.208 68 W CA 0.389 57.714 57.345 -0.033 0.000 1.274 68 W CB -1.315 28.123 29.460 -0.037 0.000 1.138 68 W HN 0.292 nan 8.180 nan 0.000 0.515 69 I N 0.474 121.144 120.570 0.167 0.000 2.226 69 I HA -0.315 3.856 4.170 0.001 0.000 0.245 69 I C 2.333 178.446 176.117 -0.006 0.000 1.100 69 I CA 1.485 62.816 61.300 0.052 0.000 1.374 69 I CB -0.554 37.465 38.000 0.031 0.000 1.057 69 I HN -0.044 nan 8.210 nan 0.000 0.413 70 K N 0.806 121.213 120.400 0.012 0.000 2.057 70 K HA -0.218 4.103 4.320 0.001 0.000 0.206 70 K C 2.167 178.758 176.600 -0.015 0.000 1.050 70 K CA 1.239 57.520 56.287 -0.009 0.000 0.935 70 K CB -0.185 32.314 32.500 -0.002 0.000 0.715 70 K HN 0.259 nan 8.250 nan 0.000 0.439 71 K N 1.558 121.968 120.400 0.018 0.000 2.002 71 K HA -0.126 4.195 4.320 0.001 0.000 0.209 71 K C 2.052 178.629 176.600 -0.037 0.000 1.048 71 K CA 1.302 57.596 56.287 0.013 0.000 0.930 71 K CB -0.078 32.455 32.500 0.055 0.000 0.714 71 K HN 0.036 nan 8.250 nan 0.000 0.438 72 I N 1.356 121.886 120.570 -0.067 0.000 2.252 72 I HA -0.218 3.953 4.170 0.001 0.000 0.245 72 I C 1.790 177.654 176.117 -0.422 0.000 1.102 72 I CA 0.938 62.142 61.300 -0.160 0.000 1.385 72 I CB -0.090 37.821 38.000 -0.148 0.000 1.064 72 I HN 0.194 nan 8.210 nan 0.000 0.414 73 L N 0.636 121.574 121.223 -0.474 0.000 2.611 73 L HA 0.139 4.480 4.340 0.001 0.000 0.229 73 L C 0.052 176.751 176.870 -0.286 0.000 1.137 73 L CA 0.052 54.437 54.840 -0.758 0.000 0.901 73 L CB -0.698 41.085 42.059 -0.460 0.000 1.098 73 L HN 0.355 nan 8.230 nan 0.000 0.456 74 N N 1.409 120.026 118.700 -0.138 0.000 2.725 74 N HA -0.163 4.578 4.740 0.001 0.000 0.251 74 N C -0.356 175.156 175.510 0.004 0.000 1.031 74 N CA 0.774 53.810 53.050 -0.023 0.000 0.720 74 N CB -1.294 37.214 38.487 0.036 0.000 0.930 74 N HN 0.368 nan 8.380 nan 0.000 0.543 75 L N 0.121 121.336 121.223 -0.013 0.000 2.360 75 L HA 0.259 4.600 4.340 0.001 0.000 0.271 75 L C 1.804 178.671 176.870 -0.004 0.000 1.057 75 L CA -0.586 54.256 54.840 0.003 0.000 0.803 75 L CB 0.995 43.052 42.059 -0.003 0.000 1.207 75 L HN 0.036 nan 8.230 nan 0.000 0.445 76 E N 0.702 120.898 120.200 -0.007 0.000 2.190 76 E HA 0.015 4.365 4.350 0.001 0.000 0.191 76 E C 0.132 176.717 176.600 -0.025 0.000 0.978 76 E CA 0.726 57.117 56.400 -0.014 0.000 0.839 76 E CB 0.630 30.321 29.700 -0.016 0.000 0.787 76 E HN 0.362 nan 8.360 nan 0.000 0.473 77 K N -0.551 119.830 120.400 -0.031 0.000 2.532 77 K HA 0.614 4.935 4.320 0.001 0.000 0.265 77 K C -1.995 174.579 176.600 -0.043 0.000 0.948 77 K CA -0.516 55.746 56.287 -0.042 0.000 0.842 77 K CB 2.258 34.729 32.500 -0.047 0.000 1.392 77 K HN -0.003 nan 8.250 nan 0.000 0.436 78 A N 1.122 123.911 122.820 -0.052 0.000 2.590 78 A HA 0.715 5.036 4.320 0.001 0.000 0.294 78 A C -1.446 176.089 177.584 -0.082 0.000 1.046 78 A CA -0.301 51.704 52.037 -0.053 0.000 0.684 78 A CB 1.587 20.564 19.000 -0.038 0.000 1.279 78 A HN 0.798 nan 8.150 nan 0.000 0.415 79 G N 0.321 109.069 108.800 -0.087 0.000 2.746 79 G HA2 0.658 4.618 3.960 0.001 0.000 0.297 79 G HA3 0.658 4.618 3.960 0.001 0.000 0.297 79 G C -1.043 173.789 174.900 -0.113 0.000 1.426 79 G CA -0.262 44.742 45.100 -0.159 0.000 0.989 79 G HN 1.737 nan 8.290 nan 0.000 0.520 80 H N -0.237 118.808 119.070 -0.042 0.000 2.559 80 H HA 0.830 5.387 4.556 0.001 0.000 0.343 80 H C 0.879 176.178 175.328 -0.048 0.000 1.209 80 H CA -0.335 55.676 56.048 -0.062 0.000 1.287 80 H CB 1.036 30.765 29.762 -0.055 0.000 1.650 80 H HN 0.668 nan 8.280 nan 0.000 0.567 81 G N -0.509 108.393 108.800 0.171 0.000 2.928 81 G HA2 0.349 4.310 3.960 0.001 0.000 0.163 81 G HA3 0.349 4.310 3.960 0.001 0.000 0.163 81 G C 0.302 175.305 174.900 0.171 0.000 1.573 81 G CA -0.703 44.462 45.100 0.109 0.000 1.084 81 G HN 0.897 nan 8.290 nan 0.000 0.569 82 G N 0.254 109.092 108.800 0.063 0.000 2.192 82 G HA2 0.349 4.310 3.960 0.001 0.000 0.258 82 G HA3 0.349 4.310 3.960 0.001 0.000 0.258 82 G C 0.421 175.321 174.900 -0.000 0.000 1.185 82 G CA 0.214 45.344 45.100 0.050 0.000 0.976 82 G HN 0.472 nan 8.290 nan 0.000 0.446 83 T N 3.290 117.858 114.554 0.023 0.000 2.905 83 T HA 0.080 4.431 4.350 0.001 0.000 0.299 83 T C 0.763 175.393 174.700 -0.118 0.000 1.024 83 T CA 0.410 62.438 62.100 -0.120 0.000 1.151 83 T CB 0.415 69.266 68.868 -0.029 0.000 0.987 83 T HN 0.261 nan 8.240 nan 0.000 0.535 84 L N 3.348 124.453 121.223 -0.196 0.000 2.322 84 L HA 0.370 4.710 4.340 0.001 0.000 0.279 84 L C 0.547 177.339 176.870 -0.129 0.000 1.036 84 L CA -1.135 53.642 54.840 -0.107 0.000 0.807 84 L CB 1.140 43.140 42.059 -0.097 0.000 1.226 84 L HN 0.549 nan 8.230 nan 0.000 0.433 85 D N 3.180 123.537 120.400 -0.072 0.000 2.382 85 D HA 0.078 4.719 4.640 0.001 0.000 0.240 85 D C -1.462 174.789 176.300 -0.082 0.000 1.146 85 D CA -1.445 52.508 54.000 -0.078 0.000 0.897 85 D CB 0.970 41.744 40.800 -0.045 0.000 1.197 85 D HN 0.238 nan 8.370 nan 0.000 0.432 86 P HA -0.177 nan 4.420 nan 0.000 0.216 86 P C 0.745 178.019 177.300 -0.043 0.000 1.157 86 P CA 1.808 64.864 63.100 -0.073 0.000 0.880 86 P CB 0.246 31.910 31.700 -0.059 0.000 0.791 87 K N -1.308 119.074 120.400 -0.030 0.000 2.459 87 K HA 0.086 4.407 4.320 0.001 0.000 0.193 87 K C 0.245 176.840 176.600 -0.008 0.000 1.030 87 K CA 0.160 56.439 56.287 -0.013 0.000 1.026 87 K CB 0.030 32.525 32.500 -0.008 0.000 0.809 87 K HN 0.049 nan 8.250 nan 0.000 0.504 88 V N 1.939 121.844 119.914 -0.015 0.000 2.509 88 V HA 0.095 4.216 4.120 0.001 0.000 0.284 88 V C 0.400 176.493 176.094 -0.003 0.000 1.047 88 V CA -0.650 61.650 62.300 0.001 0.000 0.952 88 V CB 1.456 33.288 31.823 0.015 0.000 0.988 88 V HN 0.221 nan 8.190 nan 0.000 0.469 89 S N 2.949 118.654 115.700 0.009 0.000 2.747 89 S HA 0.998 5.469 4.470 0.001 0.000 0.300 89 S C 0.149 174.746 174.600 -0.005 0.000 1.121 89 S CA 0.149 58.349 58.200 0.001 0.000 0.995 89 S CB 1.826 65.031 63.200 0.008 0.000 1.113 89 S HN 2.120 nan 8.310 nan 0.000 0.547 90 G N -0.589 108.201 108.800 -0.017 0.000 2.428 90 G HA2 -0.045 3.916 3.960 0.001 0.000 0.202 90 G HA3 -0.045 3.916 3.960 0.001 0.000 0.202 90 G C -0.780 174.086 174.900 -0.056 0.000 1.247 90 G CA -0.504 44.577 45.100 -0.031 0.000 1.020 90 G HN 1.566 nan 8.290 nan 0.000 0.529 91 V N 0.675 120.544 119.914 -0.074 0.000 2.458 91 V HA 0.385 4.506 4.120 0.001 0.000 0.287 91 V C 0.461 176.483 176.094 -0.120 0.000 1.009 91 V CA 0.884 63.135 62.300 -0.081 0.000 1.091 91 V CB 0.755 32.539 31.823 -0.065 0.000 0.960 91 V HN 1.030 nan 8.190 nan 0.000 0.476 92 L N 9.478 130.615 121.223 -0.143 0.000 2.442 92 L HA 0.583 4.924 4.340 0.001 0.000 0.261 92 L C -2.589 174.135 176.870 -0.244 0.000 1.000 92 L CA -1.683 53.052 54.840 -0.176 0.000 0.882 92 L CB 1.919 43.882 42.059 -0.161 0.000 1.207 92 L HN 0.360 nan 8.230 nan 0.000 0.443 93 P HA 0.144 nan 4.420 nan 0.000 0.267 93 P C -1.094 176.027 177.300 -0.297 0.000 1.205 93 P CA 0.077 62.803 63.100 -0.623 0.000 0.765 93 P CB 0.922 32.101 31.700 -0.868 0.000 0.828 94 V N 3.459 123.228 119.914 -0.241 0.000 2.325 94 V HA 0.512 4.633 4.120 0.001 0.000 0.280 94 V C 0.279 176.317 176.094 -0.093 0.000 1.016 94 V CA -0.872 61.366 62.300 -0.103 0.000 0.818 94 V CB 1.142 32.930 31.823 -0.058 0.000 1.019 94 V HN 0.597 nan 8.190 nan 0.000 0.434 95 A N 6.680 129.460 122.820 -0.068 0.000 2.366 95 A HA 0.802 5.123 4.320 0.001 0.000 0.272 95 A C -0.369 177.195 177.584 -0.033 0.000 1.135 95 A CA -0.237 51.777 52.037 -0.037 0.000 0.804 95 A CB 0.294 19.288 19.000 -0.011 0.000 1.064 95 A HN 0.807 nan 8.150 nan 0.000 0.499 96 L N 2.419 123.621 121.223 -0.034 0.000 2.331 96 L HA 0.430 4.771 4.340 0.001 0.000 0.275 96 L C 0.769 177.604 176.870 -0.058 0.000 1.022 96 L CA -0.875 53.940 54.840 -0.041 0.000 0.812 96 L CB 0.857 42.891 42.059 -0.040 0.000 1.257 96 L HN 0.922 nan 8.230 nan 0.000 0.435 97 E N 1.533 121.695 120.200 -0.064 0.000 3.357 97 E HA -0.343 4.008 4.350 0.001 0.000 0.416 97 E C 0.983 177.515 176.600 -0.113 0.000 1.565 97 E CA 1.919 58.261 56.400 -0.097 0.000 1.422 97 E CB -0.672 28.946 29.700 -0.137 0.000 1.536 97 E HN 0.667 nan 8.360 nan 0.000 0.459 98 K N 1.005 121.268 120.400 -0.228 0.000 2.366 98 K HA 0.173 4.493 4.320 0.001 0.000 0.198 98 K C 1.844 178.473 176.600 0.049 0.000 1.044 98 K CA 0.842 57.012 56.287 -0.196 0.000 0.973 98 K CB 0.040 32.231 32.500 -0.516 0.000 0.767 98 K HN 0.402 nan 8.250 nan 0.000 0.475 99 A N 1.030 123.870 122.820 0.034 0.000 2.208 99 A HA -0.014 4.307 4.320 0.001 0.000 0.209 99 A C 1.897 179.565 177.584 0.140 0.000 1.161 99 A CA 0.739 52.860 52.037 0.139 0.000 0.782 99 A CB -0.452 18.585 19.000 0.063 0.000 0.816 99 A HN 0.114 nan 8.150 nan 0.000 0.477 100 T N 0.493 115.105 114.554 0.097 0.000 2.653 100 T HA -0.221 4.130 4.350 0.001 0.000 0.268 100 T C 1.909 176.678 174.700 0.115 0.000 1.035 100 T CA 1.945 64.081 62.100 0.060 0.000 1.154 100 T CB -0.273 68.599 68.868 0.007 0.000 0.862 100 T HN 0.597 nan 8.240 nan 0.000 0.441 101 R N 0.994 121.631 120.500 0.229 0.000 2.285 101 R HA -0.002 4.339 4.340 0.001 0.000 0.213 101 R C 2.461 178.976 176.300 0.359 0.000 1.068 101 R CA 0.762 57.018 56.100 0.260 0.000 1.004 101 R CB -0.543 29.856 30.300 0.165 0.000 0.873 101 R HN 0.470 nan 8.270 nan 0.000 0.467 102 V N -1.076 118.995 119.914 0.263 0.000 3.078 102 V HA -0.131 3.990 4.120 0.001 0.000 0.265 102 V C 2.105 178.243 176.094 0.072 0.000 1.122 102 V CA 1.336 63.647 62.300 0.018 0.000 1.141 102 V CB -0.645 31.022 31.823 -0.261 0.000 0.735 102 V HN 0.166 nan 8.190 nan 0.000 0.498 103 V N 0.291 120.253 119.914 0.079 0.000 2.594 103 V HA -0.296 3.824 4.120 0.001 0.000 0.253 103 V C 2.665 178.809 176.094 0.082 0.000 1.069 103 V CA 2.198 64.537 62.300 0.065 0.000 1.082 103 V CB -1.563 30.277 31.823 0.030 0.000 0.680 103 V HN 0.798 nan 8.190 nan 0.000 0.469 104 Q N 1.580 121.438 119.800 0.096 0.000 2.364 104 Q HA -0.054 4.287 4.340 0.001 0.000 0.209 104 Q C 1.983 178.044 176.000 0.102 0.000 0.977 104 Q CA 1.891 57.749 55.803 0.091 0.000 0.885 104 Q CB -0.445 28.349 28.738 0.094 0.000 0.941 104 Q HN 0.669 nan 8.270 nan 0.000 0.464 105 A N 0.191 123.082 122.820 0.119 0.000 2.132 105 A HA 0.088 4.409 4.320 0.001 0.000 0.213 105 A C 1.732 179.462 177.584 0.244 0.000 1.154 105 A CA 0.283 52.407 52.037 0.144 0.000 0.753 105 A CB 0.150 19.215 19.000 0.108 0.000 0.826 105 A HN 0.313 nan 8.150 nan 0.000 0.469 106 L N -0.686 120.643 121.223 0.177 0.000 2.253 106 L HA 0.180 4.521 4.340 0.001 0.000 0.205 106 L C 2.240 179.160 176.870 0.084 0.000 1.078 106 L CA 0.949 55.864 54.840 0.124 0.000 0.805 106 L CB -1.074 41.050 42.059 0.108 0.000 0.963 106 L HN 0.307 nan 8.230 nan 0.000 0.459 107 L N 0.344 121.617 121.223 0.083 0.000 2.021 107 L HA -0.215 4.126 4.340 0.001 0.000 0.215 107 L C -0.365 176.543 176.870 0.062 0.000 1.074 107 L CA 1.586 56.465 54.840 0.065 0.000 0.760 107 L CB -1.745 40.351 42.059 0.062 0.000 0.889 107 L HN 0.269 nan 8.230 nan 0.000 0.433 108 P HA 0.037 nan 4.420 nan 0.000 0.245 108 P C -0.004 177.351 177.300 0.092 0.000 1.212 108 P CA 0.467 63.615 63.100 0.080 0.000 0.774 108 P CB 0.026 31.778 31.700 0.086 0.000 0.999 109 A N 0.339 123.208 122.820 0.082 0.000 2.322 109 A HA 0.562 4.883 4.320 0.001 0.000 0.269 109 A C 1.029 178.636 177.584 0.038 0.000 1.094 109 A CA -0.108 51.961 52.037 0.052 0.000 0.807 109 A CB -0.234 18.713 19.000 -0.090 0.000 1.047 109 A HN 0.193 nan 8.150 nan 0.000 0.487 110 G N 0.906 109.733 108.800 0.044 0.000 2.720 110 G HA2 0.431 4.392 3.960 0.001 0.000 0.237 110 G HA3 0.431 4.392 3.960 0.001 0.000 0.237 110 G C -0.251 174.661 174.900 0.021 0.000 1.239 110 G CA -0.169 44.976 45.100 0.075 0.000 0.847 110 G HN 0.684 nan 8.290 nan 0.000 0.593 111 K N 0.089 120.513 120.400 0.040 0.000 2.443 111 K HA 0.489 4.810 4.320 0.001 0.000 0.251 111 K C -0.775 175.767 176.600 -0.096 0.000 0.972 111 K CA -0.745 55.497 56.287 -0.075 0.000 0.833 111 K CB 2.869 35.316 32.500 -0.087 0.000 1.317 111 K HN 0.713 nan 8.250 nan 0.000 0.441 112 E N 1.216 121.263 120.200 -0.255 0.000 2.317 112 E HA 0.496 4.847 4.350 0.001 0.000 0.270 112 E C -1.446 174.916 176.600 -0.396 0.000 0.885 112 E CA -0.582 55.719 56.400 -0.164 0.000 0.760 112 E CB 1.423 31.125 29.700 0.004 0.000 1.227 112 E HN 0.451 nan 8.360 nan 0.000 0.434 113 Y N 0.548 120.817 120.300 -0.051 0.000 2.553 113 Y HA 0.438 4.989 4.550 0.001 0.000 0.347 113 Y C -0.586 175.237 175.900 -0.129 0.000 1.019 113 Y CA -0.901 57.146 58.100 -0.088 0.000 1.032 113 Y CB 2.123 40.511 38.460 -0.121 0.000 1.284 113 Y HN 0.213 nan 8.280 nan 0.000 0.466 114 V N 2.338 122.263 119.914 0.019 0.000 2.398 114 V HA 0.866 4.987 4.120 0.001 0.000 0.286 114 V C -0.341 175.636 176.094 -0.194 0.000 1.026 114 V CA -0.593 61.646 62.300 -0.101 0.000 0.868 114 V CB 1.095 32.891 31.823 -0.046 0.000 0.982 114 V HN 0.858 nan 8.190 nan 0.000 0.443 115 A N 4.724 127.261 122.820 -0.471 0.000 2.435 115 A HA 0.892 5.213 4.320 0.001 0.000 0.304 115 A C -1.436 175.943 177.584 -0.343 0.000 1.064 115 A CA -0.631 51.120 52.037 -0.476 0.000 0.727 115 A CB 1.673 20.234 19.000 -0.732 0.000 1.284 115 A HN 0.740 nan 8.150 nan 0.000 0.415 116 L N 2.301 123.452 121.223 -0.120 0.000 2.280 116 L HA 0.640 4.981 4.340 0.001 0.000 0.287 116 L C -0.235 176.671 176.870 0.061 0.000 1.023 116 L CA -0.261 54.582 54.840 0.005 0.000 0.819 116 L CB 1.022 43.091 42.059 0.016 0.000 1.212 116 L HN 0.811 nan 8.230 nan 0.000 0.420 117 M N 4.373 124.061 119.600 0.147 0.000 2.238 117 M HA 0.334 4.815 4.480 0.001 0.000 0.350 117 M C -1.435 174.856 176.300 -0.015 0.000 1.138 117 M CA -0.518 54.827 55.300 0.075 0.000 1.040 117 M CB 0.898 33.575 32.600 0.129 0.000 1.639 117 M HN 0.792 nan 8.290 nan 0.000 0.451 118 H N 4.870 123.785 119.070 -0.258 0.000 2.581 118 H HA 0.474 5.031 4.556 0.001 0.000 0.308 118 H C -1.363 173.829 175.328 -0.228 0.000 1.040 118 H CA -0.399 55.501 56.048 -0.247 0.000 1.231 118 H CB 0.733 30.302 29.762 -0.322 0.000 1.396 118 H HN 0.739 nan 8.280 nan 0.000 0.467 119 L N 4.780 125.724 121.223 -0.464 0.000 2.452 119 L HA 0.106 4.446 4.340 0.001 0.000 0.267 119 L C 0.918 177.669 176.870 -0.198 0.000 1.188 119 L CA 0.104 54.737 54.840 -0.345 0.000 0.821 119 L CB 0.721 42.628 42.059 -0.252 0.000 1.102 119 L HN 0.867 nan 8.230 nan 0.000 0.470 120 H N 0.292 119.309 119.070 -0.088 0.000 2.551 120 H HA 0.268 4.825 4.556 0.001 0.000 0.271 120 H C 0.628 175.946 175.328 -0.017 0.000 0.984 120 H CA -0.143 55.909 56.048 0.006 0.000 1.164 120 H CB 0.651 30.455 29.762 0.070 0.000 1.437 120 H HN 0.714 nan 8.280 nan 0.000 0.550 121 G N -0.207 108.616 108.800 0.039 0.000 2.684 121 G HA2 0.143 4.104 3.960 0.001 0.000 0.290 121 G HA3 0.143 4.104 3.960 0.001 0.000 0.290 121 G C -1.652 173.230 174.900 -0.029 0.000 1.425 121 G CA -0.820 44.288 45.100 0.014 0.000 0.822 121 G HN -0.032 nan 8.290 nan 0.000 0.482 122 D N -0.011 120.378 120.400 -0.019 0.000 2.351 122 D HA 0.449 5.090 4.640 0.001 0.000 0.251 122 D C -0.094 176.187 176.300 -0.031 0.000 1.137 122 D CA 0.329 54.312 54.000 -0.028 0.000 0.879 122 D CB 1.920 42.712 40.800 -0.014 0.000 1.181 122 D HN 0.149 nan 8.370 nan 0.000 0.448 123 V N 3.691 123.581 119.914 -0.040 0.000 2.760 123 V HA 0.295 4.416 4.120 0.001 0.000 0.309 123 V C -2.245 173.830 176.094 -0.032 0.000 1.077 123 V CA -1.658 60.619 62.300 -0.038 0.000 0.910 123 V CB 2.203 33.995 31.823 -0.052 0.000 1.008 123 V HN 0.395 nan 8.190 nan 0.000 0.424 124 P HA 0.154 nan 4.420 nan 0.000 0.266 124 P C 0.840 178.128 177.300 -0.021 0.000 1.195 124 P CA 0.116 63.205 63.100 -0.018 0.000 0.768 124 P CB 0.641 32.333 31.700 -0.014 0.000 0.838 125 E N 1.700 121.890 120.200 -0.017 0.000 2.097 125 E HA -0.257 4.094 4.350 0.001 0.000 0.196 125 E C 1.235 177.826 176.600 -0.014 0.000 1.000 125 E CA 1.750 58.140 56.400 -0.016 0.000 0.804 125 E CB -0.180 29.516 29.700 -0.007 0.000 0.740 125 E HN 0.642 nan 8.360 nan 0.000 0.454 126 D N 1.072 121.466 120.400 -0.010 0.000 2.117 126 D HA -0.208 4.432 4.640 0.001 0.000 0.198 126 D C 1.795 178.089 176.300 -0.010 0.000 0.982 126 D CA 1.170 55.165 54.000 -0.007 0.000 0.828 126 D CB -0.378 40.420 40.800 -0.004 0.000 0.967 126 D HN 0.057 nan 8.370 nan 0.000 0.464 127 K N 0.351 120.743 120.400 -0.014 0.000 2.057 127 K HA -0.043 4.278 4.320 0.001 0.000 0.206 127 K C 2.292 178.879 176.600 -0.022 0.000 1.050 127 K CA 0.745 57.023 56.287 -0.015 0.000 0.935 127 K CB -0.149 32.341 32.500 -0.017 0.000 0.715 127 K HN 0.152 nan 8.250 nan 0.000 0.439 128 I N 1.177 121.727 120.570 -0.034 0.000 2.118 128 I HA -0.345 3.826 4.170 0.001 0.000 0.241 128 I C 2.306 178.391 176.117 -0.054 0.000 1.070 128 I CA 1.465 62.731 61.300 -0.056 0.000 1.327 128 I CB -0.310 37.650 38.000 -0.067 0.000 1.034 128 I HN 0.198 nan 8.210 nan 0.000 0.405 129 I N 0.353 120.902 120.570 -0.035 0.000 2.127 129 I HA -0.358 3.813 4.170 0.001 0.000 0.241 129 I C 2.798 178.910 176.117 -0.009 0.000 1.075 129 I CA 1.719 63.005 61.300 -0.024 0.000 1.334 129 I CB -0.593 37.404 38.000 -0.006 0.000 1.040 129 I HN 0.400 nan 8.210 nan 0.000 0.405 130 Q N 1.098 120.896 119.800 -0.003 0.000 2.096 130 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 130 Q C 2.248 178.257 176.000 0.016 0.000 0.982 130 Q CA 2.098 57.904 55.803 0.005 0.000 0.850 130 Q CB -0.124 28.614 28.738 0.000 0.000 0.901 130 Q HN 0.372 nan 8.270 nan 0.000 0.422 131 V N 0.931 120.856 119.914 0.018 0.000 2.453 131 V HA -0.226 3.895 4.120 0.001 0.000 0.247 131 V C 2.384 178.562 176.094 0.140 0.000 1.048 131 V CA 1.724 64.058 62.300 0.058 0.000 1.049 131 V CB -0.426 31.427 31.823 0.049 0.000 0.672 131 V HN 0.421 nan 8.190 nan 0.000 0.457 132 M N -0.534 119.099 119.600 0.054 0.000 2.175 132 M HA -0.187 4.294 4.480 0.001 0.000 0.264 132 M C 2.308 178.683 176.300 0.125 0.000 1.063 132 M CA 1.687 57.009 55.300 0.036 0.000 1.119 132 M CB -0.490 32.004 32.600 -0.177 0.000 1.377 132 M HN 0.161 nan 8.290 nan 0.000 0.415 133 K N 0.910 121.353 120.400 0.072 0.000 2.152 133 K HA -0.209 4.112 4.320 0.001 0.000 0.206 133 K C 1.448 178.094 176.600 0.076 0.000 1.048 133 K CA 1.550 57.880 56.287 0.072 0.000 0.933 133 K CB -0.036 32.491 32.500 0.045 0.000 0.721 133 K HN 0.415 nan 8.250 nan 0.000 0.447 134 E N -0.715 119.521 120.200 0.059 0.000 2.267 134 E HA -0.168 4.183 4.350 0.001 0.000 0.197 134 E C 1.399 177.922 176.600 -0.129 0.000 0.998 134 E CA 0.965 57.333 56.400 -0.055 0.000 0.830 134 E CB -0.079 29.541 29.700 -0.135 0.000 0.751 134 E HN 0.324 nan 8.360 nan 0.000 0.491 135 F N 1.394 121.321 119.950 -0.038 0.000 2.710 135 F HA 0.048 4.576 4.527 0.001 0.000 0.298 135 F C 0.905 176.689 175.800 -0.026 0.000 1.137 135 F CA 0.126 58.104 58.000 -0.036 0.000 1.444 135 F CB 0.160 39.134 39.000 -0.043 0.000 1.111 135 F HN -0.165 nan 8.300 nan 0.000 0.580 136 E N 0.311 120.586 120.200 0.124 0.000 2.437 136 E HA 0.329 4.679 4.350 0.001 0.000 0.263 136 E C 0.867 177.482 176.600 0.025 0.000 1.030 136 E CA 0.673 57.121 56.400 0.081 0.000 0.934 136 E CB 0.253 30.011 29.700 0.098 0.000 0.943 136 E HN 0.310 nan 8.360 nan 0.000 0.444 137 G N 2.122 110.922 108.800 -0.000 0.000 2.545 137 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 137 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 137 G C -0.720 174.143 174.900 -0.062 0.000 1.314 137 G CA -0.792 44.288 45.100 -0.033 0.000 0.906 137 G HN 0.521 nan 8.290 nan 0.000 0.563 138 E N 0.265 120.428 120.200 -0.060 0.000 2.373 138 E HA 0.466 4.817 4.350 0.001 0.000 0.267 138 E C 0.538 177.109 176.600 -0.049 0.000 1.032 138 E CA 0.729 57.092 56.400 -0.061 0.000 0.889 138 E CB 1.183 30.852 29.700 -0.050 0.000 0.984 138 E HN 0.906 nan 8.360 nan 0.000 0.425 139 I N -1.259 119.295 120.570 -0.026 0.000 2.894 139 I HA 0.512 4.683 4.170 0.001 0.000 0.302 139 I C -0.698 175.423 176.117 0.008 0.000 1.188 139 I CA -1.104 60.197 61.300 0.002 0.000 1.014 139 I CB 1.748 39.806 38.000 0.097 0.000 1.242 139 I HN 0.262 nan 8.210 nan 0.000 0.430 140 I N 3.936 124.502 120.570 -0.006 0.000 2.404 140 I HA 0.460 4.631 4.170 0.001 0.000 0.293 140 I C -0.569 175.581 176.117 0.055 0.000 0.992 140 I CA -0.421 60.886 61.300 0.013 0.000 1.149 140 I CB 1.777 39.768 38.000 -0.015 0.000 1.315 140 I HN 0.723 nan 8.210 nan 0.000 0.446 141 Q N 4.384 124.261 119.800 0.129 0.000 2.456 141 Q HA 0.674 5.015 4.340 0.001 0.000 0.283 141 Q C -0.658 175.460 176.000 0.197 0.000 1.084 141 Q CA -1.232 54.713 55.803 0.236 0.000 0.801 141 Q CB 2.095 31.025 28.738 0.321 0.000 1.434 141 Q HN 0.476 nan 8.270 nan 0.000 0.419 154 R N 1.550 122.088 120.500 0.063 0.000 2.643 154 R HA 0.749 5.090 4.340 0.001 0.000 0.269 154 R C -1.389 174.936 176.300 0.041 0.000 1.037 154 R CA -0.771 55.359 56.100 0.050 0.000 0.894 154 R CB 1.980 32.315 30.300 0.060 0.000 1.238 154 R HN 0.417 nan 8.270 nan 0.000 0.459 155 T N 0.681 115.247 114.554 0.021 0.000 2.907 155 T HA 0.574 4.925 4.350 0.001 0.000 0.284 155 T C -0.955 173.741 174.700 -0.006 0.000 1.004 155 T CA -0.459 61.645 62.100 0.006 0.000 1.063 155 T CB 0.719 69.585 68.868 -0.004 0.000 0.992 155 T HN 0.538 nan 8.240 nan 0.000 0.483 156 R N 2.147 122.635 120.500 -0.020 0.000 2.584 156 R HA 0.422 4.763 4.340 0.001 0.000 0.276 156 R C -1.288 174.958 176.300 -0.091 0.000 1.046 156 R CA -0.657 55.414 56.100 -0.047 0.000 0.906 156 R CB 1.360 31.639 30.300 -0.034 0.000 1.215 156 R HN 0.501 nan 8.270 nan 0.000 0.449 157 K N 1.462 121.756 120.400 -0.177 0.000 2.205 157 K HA 0.442 4.763 4.320 0.001 0.000 0.279 157 K C -0.870 175.491 176.600 -0.398 0.000 1.027 157 K CA -0.507 55.585 56.287 -0.324 0.000 0.932 157 K CB 1.595 33.779 32.500 -0.525 0.000 1.032 157 K HN 0.183 nan 8.250 nan 0.000 0.466 158 V N 5.203 124.945 119.914 -0.287 0.000 2.313 158 V HA 0.113 4.234 4.120 0.001 0.000 0.278 158 V C -0.003 175.977 176.094 -0.189 0.000 1.017 158 V CA -0.432 61.748 62.300 -0.200 0.000 0.823 158 V CB 0.540 32.348 31.823 -0.024 0.000 1.010 158 V HN 0.789 nan 8.190 nan 0.000 0.443 159 Y N 4.796 125.093 120.300 -0.004 0.000 2.314 159 Y HA 0.035 4.586 4.550 0.001 0.000 0.293 159 Y C 0.726 176.746 175.900 0.200 0.000 1.129 159 Y CA 0.966 59.116 58.100 0.084 0.000 1.201 159 Y CB 0.157 38.691 38.460 0.124 0.000 0.999 159 Y HN 0.736 nan 8.280 nan 0.000 0.541 160 Y N -3.291 117.141 120.300 0.220 0.000 2.662 160 Y HA 0.645 5.196 4.550 0.002 0.000 0.334 160 Y C -1.720 174.279 175.900 0.166 0.000 1.185 160 Y CA -2.434 55.764 58.100 0.163 0.000 1.074 160 Y CB 0.796 39.344 38.460 0.146 0.000 1.330 160 Y HN -0.281 nan 8.280 nan 0.000 0.458 161 I N 2.278 123.046 120.570 0.330 0.000 2.569 161 I HA 0.377 4.548 4.170 0.001 0.000 0.290 161 I C -1.292 175.001 176.117 0.293 0.000 1.088 161 I CA -0.648 60.822 61.300 0.284 0.000 1.047 161 I CB 2.331 40.424 38.000 0.156 0.000 1.237 161 I HN 0.825 nan 8.210 nan 0.000 0.421 162 E N 6.327 126.725 120.200 0.330 0.000 2.255 162 E HA 0.381 4.732 4.350 0.001 0.000 0.256 162 E C -1.550 175.190 176.600 0.233 0.000 0.887 162 E CA -0.584 55.958 56.400 0.236 0.000 0.782 162 E CB 2.170 31.998 29.700 0.213 0.000 1.214 162 E HN 0.350 nan 8.360 nan 0.000 0.417 163 V N 6.708 126.716 119.914 0.156 0.000 2.470 163 V HA 0.028 4.148 4.120 0.001 0.000 0.276 163 V C 1.322 177.489 176.094 0.121 0.000 1.040 163 V CA 0.285 62.673 62.300 0.147 0.000 1.008 163 V CB 0.780 32.642 31.823 0.065 0.000 0.990 163 V HN 0.819 nan 8.190 nan 0.000 0.477 164 L N 3.358 124.661 121.223 0.133 0.000 2.130 164 L HA 0.311 4.652 4.340 0.001 0.000 0.200 164 L C 0.691 177.603 176.870 0.069 0.000 1.075 164 L CA 0.914 55.809 54.840 0.092 0.000 0.768 164 L CB 0.118 42.229 42.059 0.086 0.000 0.933 164 L HN 0.624 nan 8.230 nan 0.000 0.451 165 E N -0.493 119.752 120.200 0.074 0.000 2.352 165 E HA 0.516 4.867 4.350 0.001 0.000 0.280 165 E C -1.382 175.251 176.600 0.054 0.000 0.930 165 E CA -0.396 56.036 56.400 0.054 0.000 0.765 165 E CB 2.970 32.698 29.700 0.046 0.000 1.219 165 E HN -0.008 nan 8.360 nan 0.000 0.434 166 I N 1.797 122.388 120.570 0.035 0.000 2.406 166 I HA 0.273 4.444 4.170 0.001 0.000 0.290 166 I C -0.583 175.545 176.117 0.019 0.000 0.999 166 I CA -0.403 60.911 61.300 0.024 0.000 1.124 166 I CB 1.699 39.703 38.000 0.007 0.000 1.289 166 I HN 0.376 nan 8.210 nan 0.000 0.441 167 E N 5.054 125.267 120.200 0.021 0.000 2.255 167 E HA 0.448 4.799 4.350 0.001 0.000 0.245 167 E C 0.546 177.154 176.600 0.013 0.000 0.909 167 E CA -0.252 56.160 56.400 0.021 0.000 0.747 167 E CB 1.556 31.275 29.700 0.032 0.000 1.215 167 E HN 0.880 nan 8.360 nan 0.000 0.424 168 G N 3.322 112.123 108.800 0.001 0.000 2.602 168 G HA2 -0.430 3.531 3.960 0.001 0.000 0.310 168 G HA3 -0.430 3.531 3.960 0.001 0.000 0.310 168 G C 0.807 175.679 174.900 -0.046 0.000 1.183 168 G CA 0.389 45.482 45.100 -0.012 0.000 0.979 168 G HN 0.581 nan 8.290 nan 0.000 0.545 169 R N 1.483 121.935 120.500 -0.080 0.000 2.310 169 R HA 0.172 4.513 4.340 0.001 0.000 0.202 169 R C -0.312 175.865 176.300 -0.206 0.000 0.933 169 R CA 0.426 56.400 56.100 -0.210 0.000 1.054 169 R CB 0.134 30.190 30.300 -0.406 0.000 0.985 169 R HN 0.402 nan 8.270 nan 0.000 0.489 170 D N 1.067 121.437 120.400 -0.051 0.000 2.274 170 D HA 0.176 4.817 4.640 0.001 0.000 0.239 170 D C -0.717 175.597 176.300 0.023 0.000 1.104 170 D CA -0.065 53.949 54.000 0.023 0.000 0.840 170 D CB 2.489 43.345 40.800 0.094 0.000 1.100 170 D HN -0.210 nan 8.370 nan 0.000 0.477 171 V N 3.683 123.623 119.914 0.042 0.000 2.407 171 V HA 0.205 4.326 4.120 0.001 0.000 0.291 171 V C -0.204 176.006 176.094 0.193 0.000 1.018 171 V CA -0.869 61.479 62.300 0.080 0.000 0.842 171 V CB 1.750 33.586 31.823 0.021 0.000 0.996 171 V HN 0.323 nan 8.190 nan 0.000 0.426 172 L N 7.812 129.136 121.223 0.169 0.000 2.264 172 L HA 0.784 5.125 4.340 0.001 0.000 0.289 172 L C -0.654 176.370 176.870 0.257 0.000 1.044 172 L CA 0.144 55.079 54.840 0.159 0.000 0.807 172 L CB 0.513 42.621 42.059 0.080 0.000 1.192 172 L HN 0.603 nan 8.230 nan 0.000 0.425 173 F N 2.698 122.662 119.950 0.023 0.000 2.643 173 F HA 0.742 5.270 4.527 0.001 0.000 0.314 173 F C -0.731 175.109 175.800 0.065 0.000 1.096 173 F CA -1.175 56.849 58.000 0.040 0.000 0.953 173 F CB 1.337 40.351 39.000 0.025 0.000 1.345 173 F HN 0.243 nan 8.300 nan 0.000 0.468 174 R N 1.347 121.956 120.500 0.183 0.000 2.664 174 R HA 0.813 5.154 4.340 0.001 0.000 0.286 174 R C -1.767 174.683 176.300 0.251 0.000 0.967 174 R CA -1.273 54.905 56.100 0.130 0.000 0.933 174 R CB 2.349 32.782 30.300 0.222 0.000 1.146 174 R HN 0.723 nan 8.270 nan 0.000 0.468 175 V N 1.174 121.157 119.914 0.115 0.000 2.777 175 V HA 0.642 4.763 4.120 0.001 0.000 0.306 175 V C -0.948 174.986 176.094 -0.267 0.000 1.112 175 V CA -0.398 61.899 62.300 -0.005 0.000 0.917 175 V CB 2.100 34.030 31.823 0.177 0.000 1.018 175 V HN 0.885 nan 8.190 nan 0.000 0.426 176 G N 4.689 112.964 108.800 -0.875 0.000 2.372 176 G HA2 0.721 4.682 3.960 0.001 0.000 0.323 176 G HA3 0.721 4.682 3.960 0.001 0.000 0.323 176 G C -0.796 174.022 174.900 -0.137 0.000 1.152 176 G CA -0.012 44.711 45.100 -0.628 0.000 0.906 176 G HN 1.619 nan 8.290 nan 0.000 0.460 177 V N -0.434 119.542 119.914 0.104 0.000 3.181 177 V HA 0.720 4.841 4.120 0.001 0.000 0.308 177 V C -0.331 175.884 176.094 0.202 0.000 1.214 177 V CA -1.298 61.056 62.300 0.091 0.000 1.053 177 V CB 1.721 33.575 31.823 0.053 0.000 1.069 177 V HN 0.827 nan 8.190 nan 0.000 0.441 178 E N 1.568 121.798 120.200 0.050 0.000 2.366 178 E HA 0.583 4.933 4.350 0.001 0.000 0.266 178 E C 0.457 177.100 176.600 0.071 0.000 1.051 178 E CA -0.054 56.419 56.400 0.123 0.000 0.884 178 E CB 1.454 31.146 29.700 -0.013 0.000 1.006 178 E HN 1.363 nan 8.360 nan 0.000 0.417 179 A N 2.549 125.416 122.820 0.078 0.000 2.587 179 A HA 0.307 4.628 4.320 0.001 0.000 0.233 179 A C 1.222 178.788 177.584 -0.030 0.000 1.049 179 A CA 0.863 52.921 52.037 0.035 0.000 0.754 179 A CB -0.602 18.424 19.000 0.042 0.000 0.977 179 A HN 1.081 nan 8.150 nan 0.000 0.509 180 G N 1.592 110.341 108.800 -0.085 0.000 2.225 180 G HA2 -0.219 3.742 3.960 0.001 0.000 0.254 180 G HA3 -0.219 3.742 3.960 0.001 0.000 0.254 180 G C 0.476 175.110 174.900 -0.443 0.000 0.988 180 G CA 0.529 45.492 45.100 -0.229 0.000 0.625 180 G HN 1.338 nan 8.290 nan 0.000 0.527 181 T N 1.474 115.870 114.554 -0.262 0.000 2.870 181 T HA 0.433 4.784 4.350 0.001 0.000 0.300 181 T C -0.059 174.454 174.700 -0.311 0.000 0.989 181 T CA 0.276 62.225 62.100 -0.251 0.000 1.139 181 T CB 0.457 69.275 68.868 -0.085 0.000 0.920 181 T HN 0.252 nan 8.240 nan 0.000 0.537 182 Y N 3.193 123.474 120.300 -0.031 0.000 2.383 182 Y HA 0.230 4.781 4.550 0.000 0.000 0.344 182 Y C 1.384 177.216 175.900 -0.113 0.000 0.986 182 Y CA -1.238 56.815 58.100 -0.078 0.000 1.175 182 Y CB 0.229 38.658 38.460 -0.051 0.000 1.152 182 Y HN 0.477 nan 8.280 nan 0.000 0.511 183 I N 1.782 122.289 120.570 -0.105 0.000 2.394 183 I HA -0.205 3.966 4.170 0.001 0.000 0.251 183 I C 2.277 178.371 176.117 -0.038 0.000 1.136 183 I CA 1.130 62.346 61.300 -0.140 0.000 1.425 183 I CB -0.748 37.024 38.000 -0.380 0.000 1.079 183 I HN 0.738 nan 8.210 nan 0.000 0.425 184 R N 0.518 121.003 120.500 -0.025 0.000 2.096 184 R HA -0.199 4.142 4.340 0.001 0.000 0.240 184 R C 2.542 178.836 176.300 -0.010 0.000 1.139 184 R CA 2.066 58.158 56.100 -0.013 0.000 0.952 184 R CB -0.462 29.817 30.300 -0.035 0.000 0.854 184 R HN 0.357 nan 8.270 nan 0.000 0.436 185 S N 0.698 116.396 115.700 -0.003 0.000 2.371 185 S HA -0.109 4.361 4.470 0.001 0.000 0.224 185 S C 1.982 176.566 174.600 -0.028 0.000 1.029 185 S CA 0.799 58.967 58.200 -0.054 0.000 0.978 185 S CB -0.193 63.008 63.200 0.003 0.000 0.833 185 S HN 0.236 nan 8.310 nan 0.000 0.466 186 L N 1.961 123.219 121.223 0.058 0.000 1.990 186 L HA -0.032 4.309 4.340 0.001 0.000 0.213 186 L C 2.129 178.928 176.870 -0.119 0.000 1.072 186 L CA 1.919 56.769 54.840 0.018 0.000 0.755 186 L CB -0.879 41.189 42.059 0.015 0.000 0.889 186 L HN 0.460 nan 8.230 nan 0.000 0.432 187 I N -1.276 119.260 120.570 -0.057 0.000 2.226 187 I HA -0.338 3.832 4.170 0.001 0.000 0.245 187 I C 2.519 178.565 176.117 -0.117 0.000 1.100 187 I CA 1.529 62.780 61.300 -0.082 0.000 1.374 187 I CB -0.430 37.586 38.000 0.027 0.000 1.057 187 I HN 0.480 nan 8.210 nan 0.000 0.413 188 H N 0.439 119.406 119.070 -0.172 0.000 2.319 188 H HA -0.227 4.329 4.556 0.001 0.000 0.299 188 H C 2.312 177.528 175.328 -0.188 0.000 1.092 188 H CA 2.046 57.976 56.048 -0.196 0.000 1.302 188 H CB -0.030 29.584 29.762 -0.247 0.000 1.373 188 H HN 0.305 nan 8.280 nan 0.000 0.497 189 H N -0.292 118.732 119.070 -0.077 0.000 2.423 189 H HA -0.072 4.485 4.556 0.002 0.000 0.297 189 H C 2.585 177.809 175.328 -0.173 0.000 1.075 189 H CA 1.445 57.453 56.048 -0.067 0.000 1.342 189 H CB -0.175 29.666 29.762 0.131 0.000 1.395 189 H HN 0.438 nan 8.280 nan 0.000 0.530 190 I N 0.090 120.449 120.570 -0.352 0.000 2.226 190 I HA -0.168 4.002 4.170 0.001 0.000 0.245 190 I C 2.749 178.739 176.117 -0.212 0.000 1.100 190 I CA 1.187 62.227 61.300 -0.433 0.000 1.374 190 I CB -0.462 37.189 38.000 -0.582 0.000 1.057 190 I HN 0.226 nan 8.210 nan 0.000 0.413 191 G N 1.042 109.693 108.800 -0.250 0.000 2.422 191 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 191 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 191 G C 1.700 176.488 174.900 -0.186 0.000 1.146 191 G CA 0.500 45.452 45.100 -0.248 0.000 0.769 191 G HN 0.274 nan 8.290 nan 0.000 0.547 192 L N 0.513 121.625 121.223 -0.186 0.000 2.109 192 L HA 0.029 4.370 4.340 0.001 0.000 0.207 192 L C 3.353 180.219 176.870 -0.007 0.000 1.086 192 L CA 0.859 55.644 54.840 -0.092 0.000 0.760 192 L CB -0.389 41.633 42.059 -0.061 0.000 0.910 192 L HN 0.290 nan 8.230 nan 0.000 0.437 193 A N 0.005 122.858 122.820 0.055 0.000 2.019 193 A HA -0.105 4.216 4.320 0.001 0.000 0.219 193 A C 2.170 179.773 177.584 0.031 0.000 1.164 193 A CA 1.285 53.377 52.037 0.091 0.000 0.644 193 A CB -0.484 18.665 19.000 0.248 0.000 0.805 193 A HN 0.404 nan 8.150 nan 0.000 0.449 194 L N -2.102 119.116 121.223 -0.009 0.000 2.509 194 L HA 0.196 4.537 4.340 0.001 0.000 0.222 194 L C 2.036 178.886 176.870 -0.033 0.000 1.123 194 L CA 0.602 55.424 54.840 -0.030 0.000 0.856 194 L CB -0.110 41.910 42.059 -0.064 0.000 0.985 194 L HN 0.572 nan 8.230 nan 0.000 0.456 195 G N 0.289 109.068 108.800 -0.035 0.000 2.417 195 G HA2 -0.373 3.588 3.960 0.001 0.000 0.233 195 G HA3 -0.373 3.588 3.960 0.001 0.000 0.233 195 G C 1.036 175.920 174.900 -0.026 0.000 1.103 195 G CA 0.685 45.770 45.100 -0.025 0.000 0.647 195 G HN 0.224 nan 8.290 nan 0.000 0.512 196 V N -0.303 119.589 119.914 -0.037 0.000 2.970 196 V HA 0.493 4.614 4.120 0.001 0.000 0.260 196 V C 1.760 177.838 176.094 -0.028 0.000 1.100 196 V CA 1.226 63.515 62.300 -0.018 0.000 1.122 196 V CB -0.958 30.851 31.823 -0.025 0.000 0.721 196 V HN 2.489 nan 8.190 nan 0.000 0.483 197 G N -0.520 108.214 108.800 -0.110 0.000 2.787 197 G HA2 0.425 4.386 3.960 0.001 0.000 0.685 197 G HA3 0.425 4.386 3.960 0.001 0.000 0.685 197 G C -0.432 174.173 174.900 -0.493 0.000 1.437 197 G CA -0.362 44.611 45.100 -0.212 0.000 0.872 197 G HN 2.102 nan 8.290 nan 0.000 0.566 198 A N 1.315 123.743 122.820 -0.653 0.000 2.608 198 A HA 0.929 5.250 4.320 0.001 0.000 0.292 198 A C -0.538 176.850 177.584 -0.327 0.000 1.066 198 A CA 0.377 51.994 52.037 -0.700 0.000 0.676 198 A CB 1.435 20.216 19.000 -0.366 0.000 1.277 198 A HN 2.447 nan 8.150 nan 0.000 0.413 199 H N 0.152 119.159 119.070 -0.106 0.000 2.894 199 H HA 0.722 5.278 4.556 0.001 0.000 0.368 199 H C -1.021 174.362 175.328 0.091 0.000 1.181 199 H CA -1.138 54.962 56.048 0.087 0.000 1.146 199 H CB 1.565 31.461 29.762 0.224 0.000 1.839 199 H HN 0.760 nan 8.280 nan 0.000 0.557 200 M N 2.631 122.334 119.600 0.172 0.000 2.105 200 M HA 0.122 4.603 4.480 0.001 0.000 0.350 200 M C 0.315 176.729 176.300 0.190 0.000 1.308 200 M CA -0.171 55.189 55.300 0.100 0.000 1.108 200 M CB 0.818 33.457 32.600 0.065 0.000 1.622 200 M HN 0.740 nan 8.290 nan 0.000 0.468 201 S N 2.878 118.638 115.700 0.099 0.000 2.503 201 S HA 0.253 4.724 4.470 0.001 0.000 0.215 201 S C 0.232 174.873 174.600 0.069 0.000 1.003 201 S CA -0.188 58.094 58.200 0.138 0.000 0.910 201 S CB 0.243 63.504 63.200 0.101 0.000 0.790 201 S HN 0.831 nan 8.310 nan 0.000 0.514 202 E N -0.459 119.760 120.200 0.032 0.000 2.381 202 E HA 0.576 4.927 4.350 0.001 0.000 0.286 202 E C -2.447 174.140 176.600 -0.022 0.000 0.960 202 E CA -0.696 55.709 56.400 0.009 0.000 0.793 202 E CB 1.756 31.462 29.700 0.009 0.000 1.225 202 E HN 0.204 nan 8.360 nan 0.000 0.420 203 L N 3.410 124.624 121.223 -0.015 0.000 2.455 203 L HA 0.639 4.980 4.340 0.001 0.000 0.264 203 L C -1.721 175.168 176.870 0.032 0.000 0.968 203 L CA -0.297 54.533 54.840 -0.017 0.000 0.827 203 L CB 1.895 43.931 42.059 -0.038 0.000 1.317 203 L HN 0.590 nan 8.230 nan 0.000 0.407 204 R N 3.741 124.282 120.500 0.068 0.000 2.515 204 R HA 0.493 4.834 4.340 0.001 0.000 0.291 204 R C -1.233 175.124 176.300 0.095 0.000 1.046 204 R CA -0.710 55.430 56.100 0.066 0.000 0.914 204 R CB 1.359 31.670 30.300 0.018 0.000 1.191 204 R HN 0.763 nan 8.270 nan 0.000 0.435 205 R N 2.575 123.095 120.500 0.033 0.000 2.267 205 R HA 0.110 4.451 4.340 0.001 0.000 0.319 205 R C 0.143 176.338 176.300 -0.174 0.000 1.067 205 R CA 0.494 56.454 56.100 -0.233 0.000 0.936 205 R CB 0.883 30.999 30.300 -0.306 0.000 1.006 205 R HN 0.853 nan 8.270 nan 0.000 0.452 206 T N 1.141 115.580 114.554 -0.192 0.000 3.023 206 T HA 0.174 4.525 4.350 0.001 0.000 0.253 206 T C 0.610 175.259 174.700 -0.085 0.000 1.038 206 T CA -0.310 61.734 62.100 -0.092 0.000 0.962 206 T CB 0.153 68.995 68.868 -0.042 0.000 1.018 206 T HN 0.616 nan 8.240 nan 0.000 0.521 207 R N 0.044 120.453 120.500 -0.151 0.000 2.579 207 R HA 0.531 4.872 4.340 0.001 0.000 0.260 207 R C -2.191 174.031 176.300 -0.130 0.000 1.103 207 R CA -0.332 55.713 56.100 -0.092 0.000 0.942 207 R CB 1.655 31.927 30.300 -0.046 0.000 1.251 207 R HN 0.018 nan 8.270 nan 0.000 0.450 208 S N 2.817 118.488 115.700 -0.047 0.000 2.789 208 S HA 0.574 5.045 4.470 0.001 0.000 0.286 208 S C 0.401 174.997 174.600 -0.007 0.000 1.153 208 S CA 0.582 58.756 58.200 -0.043 0.000 1.084 208 S CB 0.964 64.137 63.200 -0.045 0.000 1.036 208 S HN 1.194 nan 8.310 nan 0.000 0.484 209 G N 6.863 115.601 108.800 -0.103 0.000 2.622 209 G HA2 -0.254 3.707 3.960 0.001 0.000 0.307 209 G HA3 -0.254 3.707 3.960 0.001 0.000 0.307 209 G C -1.898 172.870 174.900 -0.220 0.000 1.226 209 G CA 0.417 45.358 45.100 -0.265 0.000 0.997 209 G HN 0.592 nan 8.290 nan 0.000 0.551 210 P HA 0.240 nan 4.420 nan 0.000 0.241 210 P C 0.358 177.439 177.300 -0.365 0.000 1.191 210 P CA 0.548 63.462 63.100 -0.310 0.000 0.771 210 P CB 0.021 31.497 31.700 -0.375 0.000 0.929 211 F N 1.106 120.998 119.950 -0.097 0.000 2.411 211 F HA 0.357 4.885 4.527 0.001 0.000 0.350 211 F C 1.249 177.009 175.800 -0.067 0.000 1.114 211 F CA 0.005 57.964 58.000 -0.067 0.000 1.135 211 F CB 0.919 39.879 39.000 -0.068 0.000 1.120 211 F HN -0.312 nan 8.300 nan 0.000 0.495 212 K N 1.135 121.596 120.400 0.102 0.000 2.430 212 K HA 0.334 4.655 4.320 0.001 0.000 0.268 212 K C -0.998 175.631 176.600 0.049 0.000 1.043 212 K CA -1.140 55.173 56.287 0.043 0.000 0.899 212 K CB 1.545 34.050 32.500 0.008 0.000 1.472 212 K HN 0.399 nan 8.250 nan 0.000 0.451 213 E N 2.622 122.837 120.200 0.026 0.000 1.814 213 E HA 0.014 4.364 4.350 0.001 0.000 0.264 213 E C -1.048 175.571 176.600 0.032 0.000 1.179 213 E CA 0.122 56.539 56.400 0.028 0.000 0.972 213 E CB 0.138 29.848 29.700 0.017 0.000 1.077 213 E HN 0.422 nan 8.360 nan 0.000 0.417 214 D N 0.155 120.581 120.400 0.043 0.000 2.846 214 D HA 0.095 4.736 4.640 0.001 0.000 0.273 214 D C 0.764 177.097 176.300 0.056 0.000 1.145 214 D CA -0.575 53.451 54.000 0.042 0.000 1.091 214 D CB 0.216 41.036 40.800 0.034 0.000 1.364 214 D HN -0.160 nan 8.370 nan 0.000 0.613 215 E N -0.537 119.698 120.200 0.058 0.000 2.265 215 E HA -0.091 4.260 4.350 0.001 0.000 0.196 215 E C 1.817 178.473 176.600 0.093 0.000 0.996 215 E CA 1.706 58.152 56.400 0.076 0.000 0.832 215 E CB -0.878 28.866 29.700 0.072 0.000 0.756 215 E HN 0.719 nan 8.360 nan 0.000 0.491 216 T N -1.160 113.447 114.554 0.088 0.000 3.055 216 T HA -0.029 4.321 4.350 0.001 0.000 0.265 216 T C 0.979 175.744 174.700 0.108 0.000 1.111 216 T CA -0.207 61.956 62.100 0.106 0.000 1.118 216 T CB -0.182 68.752 68.868 0.111 0.000 0.909 216 T HN -0.026 nan 8.240 nan 0.000 0.501 217 L N 1.880 123.158 121.223 0.093 0.000 2.433 217 L HA 0.530 4.871 4.340 0.001 0.000 0.275 217 L C -0.474 176.435 176.870 0.066 0.000 1.128 217 L CA -0.467 54.417 54.840 0.074 0.000 0.875 217 L CB 0.038 42.131 42.059 0.057 0.000 1.171 217 L HN 0.381 nan 8.230 nan 0.000 0.463 218 I N 4.456 125.058 120.570 0.054 0.000 2.545 218 I HA 0.401 4.572 4.170 0.001 0.000 0.292 218 I C 0.215 176.348 176.117 0.027 0.000 1.040 218 I CA -0.449 60.878 61.300 0.046 0.000 1.068 218 I CB 2.077 40.115 38.000 0.064 0.000 1.251 218 I HN 0.795 nan 8.210 nan 0.000 0.424 219 T N 3.823 118.391 114.554 0.022 0.000 2.766 219 T HA 0.229 4.580 4.350 0.001 0.000 0.295 219 T C 1.267 175.997 174.700 0.050 0.000 1.024 219 T CA -0.467 61.664 62.100 0.053 0.000 1.018 219 T CB 1.047 69.962 68.868 0.079 0.000 1.002 219 T HN 0.616 nan 8.240 nan 0.000 0.532 220 L N 0.353 121.630 121.223 0.090 0.000 2.083 220 L HA -0.096 4.245 4.340 0.001 0.000 0.209 220 L C 3.019 179.868 176.870 -0.034 0.000 1.083 220 L CA 1.356 56.213 54.840 0.027 0.000 0.752 220 L CB -0.658 41.417 42.059 0.027 0.000 0.899 220 L HN 0.793 nan 8.230 nan 0.000 0.433 221 H N -0.657 118.386 119.070 -0.046 0.000 2.321 221 H HA -0.161 4.396 4.556 0.001 0.000 0.300 221 H C 1.684 176.908 175.328 -0.174 0.000 1.087 221 H CA 1.562 57.564 56.048 -0.076 0.000 1.319 221 H CB 0.038 29.765 29.762 -0.058 0.000 1.379 221 H HN 0.368 nan 8.280 nan 0.000 0.501 222 D N 0.788 121.115 120.400 -0.122 0.000 2.117 222 D HA -0.105 4.536 4.640 0.001 0.000 0.198 222 D C 2.371 178.311 176.300 -0.600 0.000 0.982 222 D CA 0.314 53.984 54.000 -0.549 0.000 0.828 222 D CB -0.405 40.061 40.800 -0.557 0.000 0.967 222 D HN 0.127 nan 8.370 nan 0.000 0.464 223 L N 0.981 122.078 121.223 -0.210 0.000 1.990 223 L HA -0.181 4.160 4.340 0.001 0.000 0.213 223 L C 2.443 179.360 176.870 0.078 0.000 1.072 223 L CA 1.717 56.568 54.840 0.019 0.000 0.755 223 L CB -0.764 41.329 42.059 0.057 0.000 0.889 223 L HN 0.083 nan 8.230 nan 0.000 0.432 224 V N -2.605 117.296 119.914 -0.021 0.000 2.453 224 V HA -0.151 3.970 4.120 0.001 0.000 0.247 224 V C 2.068 178.154 176.094 -0.014 0.000 1.048 224 V CA 1.874 64.154 62.300 -0.034 0.000 1.049 224 V CB -0.817 30.985 31.823 -0.035 0.000 0.672 224 V HN 0.434 nan 8.190 nan 0.000 0.457 225 D N -0.209 120.126 120.400 -0.108 0.000 2.117 225 D HA -0.131 4.510 4.640 0.001 0.000 0.197 225 D C 2.159 178.129 176.300 -0.551 0.000 0.987 225 D CA 1.753 55.550 54.000 -0.338 0.000 0.829 225 D CB -0.413 40.142 40.800 -0.408 0.000 0.961 225 D HN 0.550 nan 8.370 nan 0.000 0.460 226 Y N 0.013 120.156 120.300 -0.263 0.000 2.224 226 Y HA -0.192 4.359 4.550 0.001 0.000 0.289 226 Y C 2.331 178.361 175.900 0.216 0.000 1.146 226 Y CA 0.010 58.161 58.100 0.086 0.000 1.182 226 Y CB -1.328 37.363 38.460 0.385 0.000 0.983 226 Y HN 0.087 nan 8.280 nan 0.000 0.524 227 Y N -0.323 120.034 120.300 0.096 0.000 2.081 227 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 227 Y C 2.308 178.088 175.900 -0.199 0.000 1.163 227 Y CA 1.679 59.539 58.100 -0.400 0.000 1.135 227 Y CB -1.167 36.937 38.460 -0.594 0.000 0.970 227 Y HN 0.122 nan 8.280 nan 0.000 0.498 228 Y N -1.168 119.060 120.300 -0.121 0.000 2.224 228 Y HA -0.262 4.289 4.550 0.002 0.000 0.289 228 Y C 2.410 178.362 175.900 0.086 0.000 1.146 228 Y CA 1.377 59.392 58.100 -0.142 0.000 1.182 228 Y CB -0.670 37.767 38.460 -0.039 0.000 0.983 228 Y HN 0.124 nan 8.280 nan 0.000 0.524 229 F N -1.991 118.111 119.950 0.253 0.000 2.202 229 F HA -0.323 4.205 4.527 0.002 0.000 0.301 229 F C 2.222 178.164 175.800 0.236 0.000 1.082 229 F CA 0.577 58.723 58.000 0.242 0.000 1.313 229 F CB -0.431 38.758 39.000 0.316 0.000 1.024 229 F HN 0.291 nan 8.300 nan 0.000 0.495 230 W N 1.910 123.311 121.300 0.169 0.000 2.418 230 W HA -0.101 4.560 4.660 0.001 0.000 0.319 230 W C 2.209 178.673 176.519 -0.092 0.000 1.183 230 W CA 1.088 58.446 57.345 0.021 0.000 1.327 230 W CB -0.601 28.830 29.460 -0.049 0.000 1.163 230 W HN -0.344 nan 8.180 nan 0.000 0.479 231 K N 0.527 120.509 120.400 -0.696 0.000 2.097 231 K HA -0.138 4.182 4.320 0.001 0.000 0.206 231 K C 1.805 178.185 176.600 -0.367 0.000 1.049 231 K CA 2.022 57.787 56.287 -0.870 0.000 0.933 231 K CB -0.468 31.452 32.500 -0.966 0.000 0.717 231 K HN 0.438 nan 8.250 nan 0.000 0.442 232 E N -0.297 119.823 120.200 -0.133 0.000 2.340 232 E HA -0.018 4.333 4.350 0.001 0.000 0.198 232 E C 0.670 177.281 176.600 0.018 0.000 0.961 232 E CA 0.390 56.773 56.400 -0.029 0.000 0.905 232 E CB 0.331 30.054 29.700 0.039 0.000 0.884 232 E HN 0.259 nan 8.360 nan 0.000 0.491 233 D N -0.806 119.641 120.400 0.078 0.000 2.392 233 D HA 0.114 4.755 4.640 0.001 0.000 0.206 233 D C 0.881 177.226 176.300 0.075 0.000 1.046 233 D CA 0.657 54.706 54.000 0.082 0.000 0.865 233 D CB 1.080 41.950 40.800 0.116 0.000 0.969 233 D HN 0.217 nan 8.370 nan 0.000 0.509 234 G N 0.786 109.635 108.800 0.082 0.000 2.136 234 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 234 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 234 G C -0.066 174.950 174.900 0.193 0.000 0.989 234 G CA -0.340 44.827 45.100 0.112 0.000 0.682 234 G HN 0.221 nan 8.290 nan 0.000 0.522 235 I N 1.211 121.931 120.570 0.249 0.000 2.307 235 I HA 0.279 4.450 4.170 0.001 0.000 0.289 235 I C 1.163 177.471 176.117 0.319 0.000 1.021 235 I CA -0.390 61.053 61.300 0.239 0.000 1.224 235 I CB 1.114 39.255 38.000 0.236 0.000 1.376 235 I HN 0.421 nan 8.210 nan 0.000 0.470 236 E N 5.107 125.423 120.200 0.193 0.000 2.340 236 E HA -0.114 4.237 4.350 0.001 0.000 0.194 236 E C 1.519 178.100 176.600 -0.032 0.000 0.996 236 E CA 0.321 56.768 56.400 0.078 0.000 0.869 236 E CB 0.431 30.126 29.700 -0.009 0.000 0.835 236 E HN 0.697 nan 8.360 nan 0.000 0.493 237 E N 0.009 120.129 120.200 -0.133 0.000 2.058 237 E HA -0.242 4.108 4.350 0.001 0.000 0.194 237 E C 1.428 177.831 176.600 -0.330 0.000 0.997 237 E CA 1.510 57.724 56.400 -0.310 0.000 0.801 237 E CB -0.219 29.167 29.700 -0.524 0.000 0.746 237 E HN 0.451 nan 8.360 nan 0.000 0.450 238 Y N -0.979 119.291 120.300 -0.049 0.000 2.220 238 Y HA -0.106 4.444 4.550 0.001 0.000 0.291 238 Y C 2.159 178.049 175.900 -0.017 0.000 1.129 238 Y CA 0.934 58.875 58.100 -0.265 0.000 1.161 238 Y CB -0.382 37.645 38.460 -0.722 0.000 0.997 238 Y HN 0.138 nan 8.280 nan 0.000 0.522 239 F N 1.197 121.247 119.950 0.166 0.000 2.186 239 F HA -0.114 4.414 4.527 0.001 0.000 0.299 239 F C 2.547 178.407 175.800 0.099 0.000 1.090 239 F CA 1.215 59.346 58.000 0.218 0.000 1.307 239 F CB -0.342 38.786 39.000 0.214 0.000 1.019 239 F HN -0.140 nan 8.300 nan 0.000 0.489 240 R N 0.659 121.129 120.500 -0.049 0.000 2.096 240 R HA -0.150 4.190 4.340 0.001 0.000 0.235 240 R C 2.084 178.360 176.300 -0.039 0.000 1.127 240 R CA 1.640 57.670 56.100 -0.116 0.000 0.968 240 R CB -0.192 30.003 30.300 -0.175 0.000 0.861 240 R HN 0.223 nan 8.270 nan 0.000 0.440 241 K N -0.333 120.055 120.400 -0.020 0.000 2.288 241 K HA -0.002 4.319 4.320 0.001 0.000 0.201 241 K C 1.836 178.487 176.600 0.085 0.000 1.048 241 K CA 0.853 57.163 56.287 0.038 0.000 0.956 241 K CB 0.134 32.661 32.500 0.045 0.000 0.746 241 K HN 0.213 nan 8.250 nan 0.000 0.461 242 A N 1.221 124.088 122.820 0.079 0.000 2.066 242 A HA -0.016 4.305 4.320 0.001 0.000 0.218 242 A C 0.897 178.442 177.584 -0.064 0.000 1.157 242 A CA 0.678 52.761 52.037 0.077 0.000 0.670 242 A CB -0.028 19.066 19.000 0.157 0.000 0.804 242 A HN 0.047 nan 8.150 nan 0.000 0.453 243 I N 0.937 121.420 120.570 -0.145 0.000 2.354 243 I HA 0.317 4.488 4.170 0.001 0.000 0.292 243 I C -0.815 175.287 176.117 -0.026 0.000 0.989 243 I CA -0.611 60.578 61.300 -0.185 0.000 1.188 243 I CB 1.287 39.014 38.000 -0.455 0.000 1.342 243 I HN 0.190 nan 8.210 nan 0.000 0.457 244 Q N 6.730 126.528 119.800 -0.003 0.000 2.222 244 Q HA 0.485 4.826 4.340 0.001 0.000 0.252 244 Q C -2.338 173.695 176.000 0.055 0.000 0.926 244 Q CA -2.263 53.596 55.803 0.093 0.000 0.899 244 Q CB 0.934 29.762 28.738 0.151 0.000 1.250 244 Q HN 0.294 nan 8.270 nan 0.000 0.441 245 P HA 0.027 nan 4.420 nan 0.000 0.269 245 P C 0.787 178.145 177.300 0.096 0.000 1.209 245 P CA 0.010 63.196 63.100 0.143 0.000 0.776 245 P CB 0.370 32.180 31.700 0.183 0.000 0.876 246 M N 0.447 120.106 119.600 0.098 0.000 2.346 246 M HA -0.191 4.290 4.480 0.001 0.000 0.263 246 M C 0.924 177.226 176.300 0.003 0.000 1.064 246 M CA 1.954 57.283 55.300 0.048 0.000 1.083 246 M CB -0.994 31.620 32.600 0.024 0.000 1.399 246 M HN 0.087 nan 8.290 nan 0.000 0.435 247 E N 1.668 121.882 120.200 0.023 0.000 2.171 247 E HA -0.196 4.155 4.350 0.001 0.000 0.197 247 E C 1.908 178.495 176.600 -0.021 0.000 0.997 247 E CA 1.618 58.016 56.400 -0.003 0.000 0.810 247 E CB -0.327 29.395 29.700 0.037 0.000 0.738 247 E HN 0.560 nan 8.360 nan 0.000 0.467 248 K N 0.844 121.230 120.400 -0.022 0.000 2.103 248 K HA -0.071 4.250 4.320 0.001 0.000 0.207 248 K C 1.664 178.144 176.600 -0.200 0.000 1.048 248 K CA 1.503 57.716 56.287 -0.122 0.000 0.930 248 K CB -0.488 31.925 32.500 -0.146 0.000 0.716 248 K HN 0.110 nan 8.250 nan 0.000 0.444 249 A N -0.259 122.530 122.820 -0.052 0.000 2.248 249 A HA 0.025 4.346 4.320 0.001 0.000 0.210 249 A C 1.609 179.265 177.584 0.119 0.000 1.174 249 A CA 1.179 53.265 52.037 0.082 0.000 0.750 249 A CB -0.079 19.042 19.000 0.202 0.000 0.780 249 A HN 0.156 nan 8.150 nan 0.000 0.478 250 V N -1.173 118.760 119.914 0.032 0.000 3.432 250 V HA 0.039 4.160 4.120 0.001 0.000 0.298 250 V C 1.591 177.672 176.094 -0.021 0.000 1.464 250 V CA 0.231 62.521 62.300 -0.017 0.000 1.046 250 V CB 0.026 31.788 31.823 -0.101 0.000 0.887 250 V HN 0.588 nan 8.190 nan 0.000 0.441 251 E N 0.711 120.941 120.200 0.050 0.000 2.209 251 E HA -0.243 4.107 4.350 0.001 0.000 0.196 251 E C 1.780 178.423 176.600 0.071 0.000 0.993 251 E CA 1.580 58.003 56.400 0.039 0.000 0.819 251 E CB -0.055 29.640 29.700 -0.009 0.000 0.745 251 E HN 0.843 nan 8.360 nan 0.000 0.477 252 H N -0.409 118.622 119.070 -0.064 0.000 2.548 252 H HA 0.127 4.683 4.556 0.001 0.000 0.268 252 H C 0.808 176.109 175.328 -0.045 0.000 0.975 252 H CA 0.071 56.087 56.048 -0.055 0.000 1.195 252 H CB -0.407 29.324 29.762 -0.052 0.000 1.397 252 H HN 0.037 nan 8.280 nan 0.000 0.572 253 L N 2.246 123.215 121.223 -0.422 0.000 2.399 253 L HA 0.331 4.672 4.340 0.001 0.000 0.266 253 L C -2.142 174.652 176.870 -0.126 0.000 1.114 253 L CA -2.204 52.437 54.840 -0.332 0.000 0.804 253 L CB 0.888 42.733 42.059 -0.357 0.000 1.146 253 L HN 0.003 nan 8.230 nan 0.000 0.451 254 P HA 0.177 nan 4.420 nan 0.000 0.271 254 P C -1.274 176.049 177.300 0.037 0.000 1.216 254 P CA -0.174 62.976 63.100 0.083 0.000 0.776 254 P CB 0.570 32.288 31.700 0.031 0.000 0.881 255 K N 0.948 121.384 120.400 0.060 0.000 2.267 255 K HA 0.611 4.931 4.320 0.001 0.000 0.246 255 K C -0.811 175.478 176.600 -0.518 0.000 0.954 255 K CA -1.129 54.844 56.287 -0.523 0.000 0.824 255 K CB 2.104 33.872 32.500 -1.219 0.000 1.167 255 K HN 0.290 nan 8.250 nan 0.000 0.431 256 V N -0.990 118.656 119.914 -0.447 0.000 2.487 256 V HA 0.564 4.685 4.120 0.001 0.000 0.298 256 V C -1.225 174.726 176.094 -0.239 0.000 1.028 256 V CA -0.727 61.451 62.300 -0.204 0.000 0.860 256 V CB 0.931 32.715 31.823 -0.065 0.000 0.991 256 V HN 0.691 nan 8.190 nan 0.000 0.427 257 W N 5.765 127.018 121.300 -0.079 0.000 2.390 257 W HA 0.697 5.358 4.660 0.002 0.000 0.312 257 W C -0.083 176.413 176.519 -0.039 0.000 1.123 257 W CA -0.545 56.765 57.345 -0.058 0.000 1.202 257 W CB 1.954 31.376 29.460 -0.063 0.000 1.251 257 W HN 0.809 nan 8.180 nan 0.000 0.511 258 I N -0.396 120.262 120.570 0.147 0.000 2.797 258 I HA 0.542 4.712 4.170 0.001 0.000 0.307 258 I C -0.246 175.919 176.117 0.079 0.000 1.033 258 I CA -1.401 59.947 61.300 0.081 0.000 1.071 258 I CB 1.681 39.692 38.000 0.017 0.000 1.255 258 I HN 0.202 nan 8.210 nan 0.000 0.445 259 K N 2.075 122.517 120.400 0.070 0.000 2.258 259 K HA 0.125 4.446 4.320 0.001 0.000 0.264 259 K C 0.046 176.699 176.600 0.089 0.000 1.007 259 K CA -0.442 55.898 56.287 0.089 0.000 0.941 259 K CB 0.602 33.154 32.500 0.087 0.000 0.966 259 K HN 0.527 nan 8.250 nan 0.000 0.480 260 D N 0.748 121.249 120.400 0.167 0.000 2.158 260 D HA -0.179 4.462 4.640 0.001 0.000 0.197 260 D C 1.744 178.149 176.300 0.176 0.000 0.995 260 D CA 1.827 55.980 54.000 0.255 0.000 0.846 260 D CB -0.216 40.927 40.800 0.572 0.000 0.941 260 D HN 0.591 nan 8.370 nan 0.000 0.456 261 S N -0.500 115.299 115.700 0.165 0.000 2.515 261 S HA 0.083 4.554 4.470 0.001 0.000 0.231 261 S C 1.782 176.449 174.600 0.111 0.000 0.987 261 S CA 0.755 59.035 58.200 0.134 0.000 0.936 261 S CB 0.135 63.414 63.200 0.132 0.000 0.766 261 S HN 0.253 nan 8.310 nan 0.000 0.528 262 A N 0.624 123.488 122.820 0.073 0.000 2.252 262 A HA 0.522 4.843 4.320 0.001 0.000 0.213 262 A C 1.966 179.566 177.584 0.027 0.000 1.188 262 A CA 0.225 52.292 52.037 0.049 0.000 0.863 262 A CB -0.241 18.773 19.000 0.023 0.000 0.893 262 A HN 0.357 nan 8.150 nan 0.000 0.495 263 V N 0.122 120.025 119.914 -0.018 0.000 2.307 263 V HA -0.231 3.890 4.120 0.001 0.000 0.245 263 V C 3.023 179.135 176.094 0.030 0.000 1.045 263 V CA 2.062 64.300 62.300 -0.104 0.000 1.024 263 V CB -0.980 30.574 31.823 -0.449 0.000 0.651 263 V HN 0.562 nan 8.190 nan 0.000 0.449 264 A N -0.125 122.792 122.820 0.161 0.000 1.930 264 A HA -0.049 4.272 4.320 0.001 0.000 0.217 264 A C 2.424 180.301 177.584 0.488 0.000 1.175 264 A CA 1.859 54.114 52.037 0.363 0.000 0.627 264 A CB -0.714 18.509 19.000 0.372 0.000 0.815 264 A HN 0.549 nan 8.150 nan 0.000 0.443 265 A N -0.338 122.660 122.820 0.298 0.000 1.865 265 A HA -0.089 4.232 4.320 0.001 0.000 0.217 265 A C 2.234 179.790 177.584 -0.047 0.000 1.191 265 A CA 2.016 53.983 52.037 -0.115 0.000 0.623 265 A CB -1.133 17.743 19.000 -0.207 0.000 0.826 265 A HN 0.427 nan 8.150 nan 0.000 0.444 266 V N 0.709 120.616 119.914 -0.011 0.000 2.332 266 V HA -0.261 3.860 4.120 0.001 0.000 0.248 266 V C 3.000 179.085 176.094 -0.015 0.000 1.055 266 V CA 2.522 64.804 62.300 -0.029 0.000 1.038 266 V CB -1.485 30.317 31.823 -0.035 0.000 0.651 266 V HN 0.877 nan 8.190 nan 0.000 0.450 267 T N -2.698 111.868 114.554 0.020 0.000 2.977 267 T HA -0.235 4.116 4.350 0.001 0.000 0.271 267 T C 1.464 176.103 174.700 -0.102 0.000 1.105 267 T CA 1.423 63.499 62.100 -0.039 0.000 1.116 267 T CB -0.535 68.309 68.868 -0.040 0.000 0.878 267 T HN 0.644 nan 8.240 nan 0.000 0.509 268 H N 0.450 119.509 119.070 -0.018 0.000 2.517 268 H HA 0.346 4.902 4.556 0.001 0.000 0.282 268 H C 1.846 177.123 175.328 -0.085 0.000 1.023 268 H CA 0.314 56.347 56.048 -0.025 0.000 1.169 268 H CB 0.252 30.020 29.762 0.010 0.000 1.454 268 H HN 0.644 nan 8.280 nan 0.000 0.556 269 G N 0.786 109.573 108.800 -0.021 0.000 2.159 269 G HA2 -0.252 3.708 3.960 0.001 0.000 0.227 269 G HA3 -0.252 3.708 3.960 0.001 0.000 0.227 269 G C 0.512 175.365 174.900 -0.078 0.000 0.986 269 G CA 0.061 45.128 45.100 -0.054 0.000 0.651 269 G HN 0.599 nan 8.290 nan 0.000 0.523 270 A N 0.377 123.133 122.820 -0.108 0.000 2.477 270 A HA 0.521 4.842 4.320 0.001 0.000 0.246 270 A C 0.477 178.004 177.584 -0.094 0.000 1.078 270 A CA 0.222 52.178 52.037 -0.137 0.000 0.770 270 A CB 0.321 19.195 19.000 -0.209 0.000 1.011 270 A HN 0.277 nan 8.150 nan 0.000 0.494 271 D N 0.231 120.582 120.400 -0.083 0.000 2.368 271 D HA 0.234 4.875 4.640 0.001 0.000 0.240 271 D C -0.108 176.156 176.300 -0.061 0.000 1.169 271 D CA 0.165 54.127 54.000 -0.063 0.000 0.906 271 D CB 0.703 41.471 40.800 -0.053 0.000 1.187 271 D HN 0.382 nan 8.370 nan 0.000 0.435 272 L N 1.413 122.608 121.223 -0.046 0.000 2.278 272 L HA 0.436 4.777 4.340 0.001 0.000 0.287 272 L C -0.381 176.471 176.870 -0.029 0.000 1.072 272 L CA -0.341 54.477 54.840 -0.038 0.000 0.819 272 L CB 0.324 42.363 42.059 -0.033 0.000 1.176 272 L HN 0.327 nan 8.230 nan 0.000 0.435 273 A N 4.411 127.215 122.820 -0.028 0.000 2.293 273 A HA 0.461 4.782 4.320 0.001 0.000 0.302 273 A C 1.235 178.815 177.584 -0.006 0.000 1.119 273 A CA -0.332 51.694 52.037 -0.019 0.000 0.823 273 A CB 0.908 19.894 19.000 -0.023 0.000 1.097 273 A HN 0.711 nan 8.150 nan 0.000 0.491 274 V N 2.013 121.926 119.914 -0.002 0.000 2.317 274 V HA -0.197 3.924 4.120 0.001 0.000 0.251 274 V C -0.588 175.513 176.094 0.012 0.000 1.065 274 V CA 2.783 65.087 62.300 0.007 0.000 1.049 274 V CB -1.489 30.338 31.823 0.007 0.000 0.651 274 V HN 0.835 nan 8.190 nan 0.000 0.450 275 P HA -0.068 nan 4.420 nan 0.000 0.229 275 P C 1.253 178.568 177.300 0.024 0.000 1.150 275 P CA 1.558 64.669 63.100 0.018 0.000 0.765 275 P CB -0.315 31.395 31.700 0.015 0.000 0.783 276 G N -1.362 107.451 108.800 0.021 0.000 3.088 276 G HA2 0.133 4.094 3.960 0.001 0.000 0.217 276 G HA3 0.133 4.094 3.960 0.001 0.000 0.217 276 G C 0.394 175.316 174.900 0.036 0.000 1.159 276 G CA -0.119 44.997 45.100 0.027 0.000 0.760 276 G HN 0.223 nan 8.290 nan 0.000 0.550 277 I N 1.160 121.753 120.570 0.038 0.000 2.353 277 I HA 0.353 4.524 4.170 0.001 0.000 0.293 277 I C 1.324 177.479 176.117 0.062 0.000 0.992 277 I CA -0.689 60.643 61.300 0.054 0.000 1.268 277 I CB 2.042 40.072 38.000 0.049 0.000 1.387 277 I HN 0.055 nan 8.210 nan 0.000 0.478 278 A N 6.815 129.686 122.820 0.085 0.000 1.901 278 A HA 0.150 4.470 4.320 0.001 0.000 0.210 278 A C 0.619 178.232 177.584 0.048 0.000 1.208 278 A CA 0.897 52.972 52.037 0.063 0.000 0.644 278 A CB 0.213 19.253 19.000 0.068 0.000 0.863 278 A HN 0.790 nan 8.150 nan 0.000 0.454 279 K N -1.541 118.919 120.400 0.100 0.000 2.615 279 K HA 0.669 4.990 4.320 0.001 0.000 0.291 279 K C -1.359 175.393 176.600 0.253 0.000 1.017 279 K CA -0.798 55.537 56.287 0.080 0.000 0.882 279 K CB 0.947 33.394 32.500 -0.089 0.000 1.522 279 K HN 0.565 nan 8.250 nan 0.000 0.412 280 L N -2.916 118.442 121.223 0.224 0.000 2.710 280 L HA 0.528 4.869 4.340 0.001 0.000 0.260 280 L C -1.238 175.774 176.870 0.236 0.000 0.993 280 L CA -1.262 53.738 54.840 0.267 0.000 0.877 280 L CB 1.651 43.794 42.059 0.140 0.000 1.461 280 L HN 0.750 nan 8.230 nan 0.000 0.413 281 H N 0.798 120.034 119.070 0.277 0.000 2.707 281 H HA 0.595 5.152 4.556 0.001 0.000 0.359 281 H C 0.465 175.850 175.328 0.096 0.000 1.113 281 H CA 0.341 56.497 56.048 0.181 0.000 1.422 281 H CB 1.437 31.274 29.762 0.126 0.000 1.443 281 H HN 0.917 nan 8.280 nan 0.000 0.591 282 A N 1.766 124.720 122.820 0.224 0.000 2.296 282 A HA 0.437 4.758 4.320 0.001 0.000 0.264 282 A C 1.448 179.083 177.584 0.085 0.000 1.097 282 A CA 0.173 52.281 52.037 0.117 0.000 0.811 282 A CB -0.477 18.573 19.000 0.083 0.000 1.072 282 A HN 1.077 nan 8.150 nan 0.000 0.495 283 G N -0.870 107.962 108.800 0.054 0.000 2.159 283 G HA2 -0.207 3.753 3.960 0.001 0.000 0.256 283 G HA3 -0.207 3.753 3.960 0.001 0.000 0.256 283 G C 0.119 175.037 174.900 0.030 0.000 0.977 283 G CA 0.307 45.427 45.100 0.032 0.000 0.652 283 G HN 0.780 nan 8.290 nan 0.000 0.531 284 I N 1.144 121.739 120.570 0.042 0.000 2.517 284 I HA 0.226 4.397 4.170 0.001 0.000 0.285 284 I C 0.842 176.972 176.117 0.021 0.000 1.106 284 I CA 0.307 61.626 61.300 0.031 0.000 1.402 284 I CB 0.647 38.669 38.000 0.037 0.000 1.399 284 I HN 0.033 nan 8.210 nan 0.000 0.535 285 K N 6.303 126.712 120.400 0.014 0.000 2.123 285 K HA 0.509 4.830 4.320 0.001 0.000 0.248 285 K C -0.277 176.328 176.600 0.008 0.000 0.969 285 K CA -0.936 55.358 56.287 0.011 0.000 0.882 285 K CB 1.132 33.639 32.500 0.011 0.000 1.080 285 K HN 0.441 nan 8.250 nan 0.000 0.441 286 R N 0.305 120.809 120.500 0.007 0.000 2.585 286 R HA 0.017 4.358 4.340 0.001 0.000 0.275 286 R C 0.869 177.171 176.300 0.003 0.000 1.018 286 R CA 1.201 57.303 56.100 0.004 0.000 1.072 286 R CB 0.058 30.360 30.300 0.003 0.000 0.953 286 R HN 1.021 nan 8.270 nan 0.000 0.419 287 G N 2.041 110.841 108.800 0.000 0.000 2.195 287 G HA2 -0.241 3.720 3.960 0.001 0.000 0.246 287 G HA3 -0.241 3.720 3.960 0.001 0.000 0.246 287 G C -0.188 174.712 174.900 -0.000 0.000 0.984 287 G CA 0.008 45.108 45.100 0.000 0.000 0.633 287 G HN 0.606 nan 8.290 nan 0.000 0.525 288 D N 0.216 120.615 120.400 -0.002 0.000 2.399 288 D HA 0.396 5.037 4.640 0.001 0.000 0.241 288 D C 0.699 176.991 176.300 -0.013 0.000 1.133 288 D CA -0.307 53.690 54.000 -0.005 0.000 0.890 288 D CB 1.129 41.925 40.800 -0.006 0.000 1.201 288 D HN 0.283 nan 8.370 nan 0.000 0.432 289 L N 3.323 124.536 121.223 -0.017 0.000 2.360 289 L HA 0.253 4.594 4.340 0.001 0.000 0.276 289 L C -0.468 176.373 176.870 -0.050 0.000 1.121 289 L CA -0.065 54.759 54.840 -0.027 0.000 0.845 289 L CB 0.519 42.564 42.059 -0.023 0.000 1.143 289 L HN 0.203 nan 8.230 nan 0.000 0.452 290 V N 2.732 122.614 119.914 -0.053 0.000 3.001 290 V HA 0.980 5.101 4.120 0.001 0.000 0.314 290 V C -0.238 175.798 176.094 -0.098 0.000 1.099 290 V CA -0.502 61.751 62.300 -0.079 0.000 0.989 290 V CB 1.475 33.257 31.823 -0.068 0.000 1.040 290 V HN 1.029 nan 8.190 nan 0.000 0.434 291 A N 4.119 126.849 122.820 -0.150 0.000 2.276 291 A HA 0.817 5.138 4.320 0.001 0.000 0.316 291 A C -0.303 177.145 177.584 -0.226 0.000 1.229 291 A CA -0.650 51.286 52.037 -0.167 0.000 0.851 291 A CB 0.223 19.104 19.000 -0.197 0.000 1.165 291 A HN 0.899 nan 8.150 nan 0.000 0.513 292 I N 4.243 124.718 120.570 -0.160 0.000 2.337 292 I HA 0.200 4.370 4.170 0.001 0.000 0.291 292 I C -0.175 175.828 176.117 -0.191 0.000 1.046 292 I CA 0.063 61.260 61.300 -0.172 0.000 1.324 292 I CB 0.674 38.618 38.000 -0.093 0.000 1.409 292 I HN 0.529 nan 8.210 nan 0.000 0.494 293 M N 4.805 124.225 119.600 -0.300 0.000 2.578 293 M HA 0.394 4.875 4.480 0.001 0.000 0.321 293 M C 0.303 176.566 176.300 -0.062 0.000 1.182 293 M CA -0.724 54.433 55.300 -0.239 0.000 0.965 293 M CB 1.607 33.895 32.600 -0.520 0.000 1.694 293 M HN 0.566 nan 8.290 nan 0.000 0.461 294 T N -1.412 113.166 114.554 0.039 0.000 2.754 294 T HA 0.456 4.807 4.350 0.001 0.000 0.286 294 T C 1.162 176.026 174.700 0.273 0.000 0.997 294 T CA -0.649 61.512 62.100 0.102 0.000 0.982 294 T CB 0.723 69.638 68.868 0.077 0.000 1.027 294 T HN 0.599 nan 8.240 nan 0.000 0.529 295 L N 0.070 121.432 121.223 0.232 0.000 2.465 295 L HA 0.080 4.421 4.340 0.001 0.000 0.224 295 L C 2.342 179.315 176.870 0.170 0.000 1.145 295 L CA 0.991 55.953 54.840 0.204 0.000 0.834 295 L CB -0.353 41.780 42.059 0.123 0.000 0.944 295 L HN 0.717 nan 8.230 nan 0.000 0.451 296 K N -0.533 119.987 120.400 0.200 0.000 2.417 296 K HA 0.032 4.353 4.320 0.001 0.000 0.196 296 K C -0.363 176.346 176.600 0.183 0.000 1.023 296 K CA -0.052 56.334 56.287 0.165 0.000 1.122 296 K CB 0.231 32.833 32.500 0.170 0.000 0.850 296 K HN 0.092 nan 8.250 nan 0.000 0.521 297 D N 1.763 122.312 120.400 0.249 0.000 2.800 297 D HA -0.154 4.486 4.640 0.001 0.000 0.232 297 D C -0.800 175.597 176.300 0.162 0.000 1.137 297 D CA 1.112 55.259 54.000 0.246 0.000 0.718 297 D CB -1.267 39.680 40.800 0.245 0.000 1.084 297 D HN 0.458 nan 8.370 nan 0.000 0.432 298 E N -0.083 120.219 120.200 0.170 0.000 2.266 298 E HA 0.400 4.750 4.350 0.001 0.000 0.277 298 E C 0.343 176.996 176.600 0.087 0.000 1.018 298 E CA -0.998 55.506 56.400 0.173 0.000 0.840 298 E CB 1.313 31.188 29.700 0.290 0.000 1.082 298 E HN 0.041 nan 8.360 nan 0.000 0.395 299 L N 3.929 125.184 121.223 0.053 0.000 2.418 299 L HA 0.017 4.358 4.340 0.001 0.000 0.274 299 L C 0.140 177.023 176.870 0.022 0.000 1.135 299 L CA 0.526 55.360 54.840 -0.010 0.000 0.870 299 L CB 0.923 42.942 42.059 -0.066 0.000 1.154 299 L HN 0.545 nan 8.230 nan 0.000 0.462 300 V N 4.667 124.585 119.914 0.006 0.000 2.521 300 V HA 0.551 4.672 4.120 0.001 0.000 0.239 300 V C 0.763 176.902 176.094 0.074 0.000 1.053 300 V CA 0.866 63.172 62.300 0.010 0.000 1.073 300 V CB -0.353 31.449 31.823 -0.036 0.000 0.746 300 V HN 0.939 nan 8.190 nan 0.000 0.476 301 A N -0.619 122.251 122.820 0.082 0.000 2.601 301 A HA 0.704 5.025 4.320 0.001 0.000 0.291 301 A C -2.121 175.533 177.584 0.117 0.000 1.075 301 A CA -0.392 51.728 52.037 0.138 0.000 0.671 301 A CB 1.234 20.250 19.000 0.026 0.000 1.277 301 A HN 0.050 nan 8.150 nan 0.000 0.417 302 L N 0.829 122.153 121.223 0.168 0.000 2.322 302 L HA 0.849 5.190 4.340 0.001 0.000 0.279 302 L C 0.832 177.721 176.870 0.032 0.000 1.036 302 L CA 0.700 55.597 54.840 0.095 0.000 0.807 302 L CB 1.390 43.552 42.059 0.173 0.000 1.226 302 L HN 1.227 nan 8.230 nan 0.000 0.433 303 G N 1.718 110.518 108.800 -0.000 0.000 2.749 303 G HA2 0.500 4.461 3.960 0.001 0.000 0.300 303 G HA3 0.500 4.461 3.960 0.001 0.000 0.300 303 G C -1.686 173.204 174.900 -0.016 0.000 1.352 303 G CA -0.596 44.497 45.100 -0.012 0.000 0.789 303 G HN 0.422 nan 8.290 nan 0.000 0.509 304 K N 0.003 120.393 120.400 -0.017 0.000 2.323 304 K HA 0.660 4.980 4.320 0.001 0.000 0.259 304 K C -0.031 176.560 176.600 -0.016 0.000 0.947 304 K CA -0.591 55.688 56.287 -0.014 0.000 0.819 304 K CB 1.661 34.155 32.500 -0.010 0.000 1.109 304 K HN 0.730 nan 8.250 nan 0.000 0.429 305 A N 5.018 127.830 122.820 -0.014 0.000 2.492 305 A HA 0.147 4.468 4.320 0.001 0.000 0.254 305 A C 0.627 178.207 177.584 -0.007 0.000 1.091 305 A CA -0.113 51.918 52.037 -0.011 0.000 0.768 305 A CB 0.100 19.096 19.000 -0.006 0.000 1.028 305 A HN 0.833 nan 8.150 nan 0.000 0.498 306 M N 1.853 121.448 119.600 -0.008 0.000 2.371 306 M HA 0.317 4.798 4.480 0.001 0.000 0.246 306 M C -0.018 176.280 176.300 -0.003 0.000 1.103 306 M CA 0.888 56.184 55.300 -0.007 0.000 1.010 306 M CB -1.070 31.524 32.600 -0.010 0.000 1.457 306 M HN 0.713 nan 8.290 nan 0.000 0.486 307 M N -0.397 119.203 119.600 -0.000 0.000 2.622 307 M HA 0.316 4.797 4.480 0.001 0.000 0.276 307 M C 0.029 176.334 176.300 0.008 0.000 1.265 307 M CA -0.598 54.704 55.300 0.004 0.000 0.850 307 M CB 2.643 35.246 32.600 0.005 0.000 1.720 307 M HN 0.069 nan 8.290 nan 0.000 0.465 308 T N -1.768 112.793 114.554 0.011 0.000 2.816 308 T HA 0.301 4.652 4.350 0.001 0.000 0.282 308 T C 0.887 175.601 174.700 0.022 0.000 0.993 308 T CA -0.584 61.526 62.100 0.016 0.000 0.994 308 T CB 1.032 69.909 68.868 0.016 0.000 1.025 308 T HN 0.602 nan 8.240 nan 0.000 0.529 309 S N 0.709 116.428 115.700 0.031 0.000 2.365 309 S HA -0.166 4.305 4.470 0.001 0.000 0.225 309 S C 2.277 176.897 174.600 0.034 0.000 1.039 309 S CA 1.113 59.337 58.200 0.041 0.000 1.033 309 S CB -0.450 62.783 63.200 0.056 0.000 0.887 309 S HN 0.669 nan 8.310 nan 0.000 0.447 310 Q N 0.983 120.800 119.800 0.028 0.000 2.084 310 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 310 Q C 2.104 178.115 176.000 0.019 0.000 0.978 310 Q CA 1.266 57.083 55.803 0.023 0.000 0.844 310 Q CB -0.434 28.316 28.738 0.020 0.000 0.898 310 Q HN 0.662 nan 8.270 nan 0.000 0.426 311 E N 0.028 120.238 120.200 0.017 0.000 2.017 311 E HA -0.147 4.204 4.350 0.001 0.000 0.193 311 E C 2.123 178.732 176.600 0.015 0.000 0.997 311 E CA 1.206 57.614 56.400 0.014 0.000 0.804 311 E CB -0.147 29.559 29.700 0.011 0.000 0.757 311 E HN 0.317 nan 8.360 nan 0.000 0.448 312 M N 0.255 119.866 119.600 0.018 0.000 2.144 312 M HA -0.204 4.277 4.480 0.001 0.000 0.260 312 M C 2.406 178.720 176.300 0.022 0.000 1.067 312 M CA 1.035 56.347 55.300 0.019 0.000 1.095 312 M CB -0.297 32.318 32.600 0.024 0.000 1.365 312 M HN 0.130 nan 8.290 nan 0.000 0.406 313 L N 1.031 122.269 121.223 0.025 0.000 2.005 313 L HA -0.196 4.145 4.340 0.001 0.000 0.207 313 L C 2.524 179.405 176.870 0.019 0.000 1.072 313 L CA 2.129 56.983 54.840 0.025 0.000 0.744 313 L CB -0.674 41.401 42.059 0.027 0.000 0.895 313 L HN 0.429 nan 8.230 nan 0.000 0.433 314 E N -0.899 119.310 120.200 0.016 0.000 2.230 314 E HA -0.072 4.279 4.350 0.001 0.000 0.192 314 E C 0.617 177.224 176.600 0.011 0.000 0.987 314 E CA 0.059 56.467 56.400 0.013 0.000 0.841 314 E CB -0.143 29.564 29.700 0.011 0.000 0.783 314 E HN 0.377 nan 8.360 nan 0.000 0.481 315 K N 0.845 121.252 120.400 0.011 0.000 2.149 315 K HA 0.092 4.413 4.320 0.001 0.000 0.245 315 K C 0.822 177.427 176.600 0.010 0.000 1.024 315 K CA 0.818 57.111 56.287 0.009 0.000 0.899 315 K CB 0.873 33.377 32.500 0.007 0.000 1.038 315 K HN 0.153 nan 8.250 nan 0.000 0.496 316 T N -2.245 112.314 114.554 0.008 0.000 3.016 316 T HA 0.236 4.587 4.350 0.001 0.000 0.271 316 T C 0.182 174.886 174.700 0.007 0.000 0.968 316 T CA -0.274 61.831 62.100 0.009 0.000 0.891 316 T CB 0.378 69.252 68.868 0.009 0.000 1.149 316 T HN 0.371 nan 8.240 nan 0.000 0.524 317 K N -0.128 120.274 120.400 0.004 0.000 2.499 317 K HA 0.646 4.967 4.320 0.001 0.000 0.277 317 K C -0.655 175.944 176.600 -0.002 0.000 1.025 317 K CA -0.526 55.762 56.287 0.001 0.000 0.900 317 K CB 2.167 34.667 32.500 0.000 0.000 1.494 317 K HN 0.374 nan 8.250 nan 0.000 0.442 318 G N 0.616 109.413 108.800 -0.006 0.000 2.570 318 G HA2 -0.055 3.905 3.960 0.001 0.000 0.686 318 G HA3 -0.055 3.905 3.960 0.001 0.000 0.686 318 G C -1.225 173.668 174.900 -0.011 0.000 1.257 318 G CA -1.110 43.985 45.100 -0.008 0.000 0.846 318 G HN 0.293 nan 8.290 nan 0.000 0.627 319 I N 1.799 122.360 120.570 -0.015 0.000 2.379 319 I HA 0.391 4.561 4.170 0.001 0.000 0.290 319 I C 1.641 177.750 176.117 -0.014 0.000 1.063 319 I CA 0.694 61.983 61.300 -0.019 0.000 1.351 319 I CB 0.403 38.389 38.000 -0.023 0.000 1.410 319 I HN 0.934 nan 8.210 nan 0.000 0.505 320 A N 6.912 129.724 122.820 -0.013 0.000 1.903 320 A HA 0.191 4.511 4.320 0.001 0.000 0.213 320 A C 0.796 178.372 177.584 -0.013 0.000 1.185 320 A CA 0.688 52.720 52.037 -0.008 0.000 0.628 320 A CB 0.321 19.319 19.000 -0.003 0.000 0.830 320 A HN 0.451 nan 8.150 nan 0.000 0.446 321 V N 1.032 120.934 119.914 -0.020 0.000 2.623 321 V HA 0.278 4.399 4.120 0.001 0.000 0.304 321 V C -1.584 174.493 176.094 -0.028 0.000 1.054 321 V CA -0.927 61.359 62.300 -0.024 0.000 0.882 321 V CB 1.792 33.597 31.823 -0.030 0.000 1.002 321 V HN 0.402 nan 8.190 nan 0.000 0.424 322 D N 4.093 124.478 120.400 -0.026 0.000 2.352 322 D HA 0.201 4.841 4.640 0.001 0.000 0.245 322 D C -0.132 176.150 176.300 -0.031 0.000 1.224 322 D CA 0.090 54.073 54.000 -0.028 0.000 0.879 322 D CB 1.311 42.097 40.800 -0.024 0.000 1.057 322 D HN 0.245 nan 8.370 nan 0.000 0.491 323 V N 5.572 125.463 119.914 -0.037 0.000 2.479 323 V HA 0.052 4.173 4.120 0.001 0.000 0.281 323 V C 1.341 177.410 176.094 -0.043 0.000 1.031 323 V CA 0.279 62.555 62.300 -0.039 0.000 1.038 323 V CB 1.045 32.840 31.823 -0.048 0.000 0.981 323 V HN 0.591 nan 8.190 nan 0.000 0.478 324 E N 3.083 123.260 120.200 -0.037 0.000 2.288 324 E HA 0.183 4.533 4.350 0.001 0.000 0.200 324 E C 0.002 176.559 176.600 -0.073 0.000 0.880 324 E CA 0.245 56.619 56.400 -0.043 0.000 0.971 324 E CB 0.608 30.294 29.700 -0.024 0.000 0.954 324 E HN 0.454 nan 8.360 nan 0.000 0.489 325 K N 1.683 122.040 120.400 -0.072 0.000 2.502 325 K HA 0.426 4.747 4.320 0.001 0.000 0.254 325 K C -0.706 175.746 176.600 -0.246 0.000 0.947 325 K CA -0.565 55.606 56.287 -0.193 0.000 0.834 325 K CB 2.695 35.096 32.500 -0.165 0.000 1.112 325 K HN -0.157 nan 8.250 nan 0.000 0.427 326 V N 4.771 124.484 119.914 -0.335 0.000 2.370 326 V HA 0.298 4.419 4.120 0.001 0.000 0.279 326 V C 0.460 176.327 176.094 -0.377 0.000 1.029 326 V CA -0.240 61.919 62.300 -0.236 0.000 0.870 326 V CB 0.512 32.234 31.823 -0.168 0.000 0.984 326 V HN 0.649 nan 8.190 nan 0.000 0.451 327 F N 2.033 121.946 119.950 -0.060 0.000 2.500 327 F HA 0.325 4.853 4.527 0.001 0.000 0.285 327 F C 1.207 176.939 175.800 -0.112 0.000 1.088 327 F CA -0.016 57.969 58.000 -0.026 0.000 1.432 327 F CB 0.317 39.330 39.000 0.021 0.000 1.131 327 F HN 0.337 nan 8.300 nan 0.000 0.582 328 M N 3.106 122.661 119.600 -0.076 0.000 2.219 328 M HA 0.232 4.713 4.480 0.001 0.000 0.353 328 M C -2.423 173.599 176.300 -0.464 0.000 1.304 328 M CA -1.724 53.306 55.300 -0.451 0.000 1.115 328 M CB 0.676 33.102 32.600 -0.289 0.000 1.664 328 M HN -0.256 nan 8.290 nan 0.000 0.459 329 P HA 0.053 nan 4.420 nan 0.000 0.268 329 P C -0.422 176.720 177.300 -0.263 0.000 1.208 329 P CA 0.106 62.939 63.100 -0.446 0.000 0.777 329 P CB 0.401 31.809 31.700 -0.487 0.000 0.875 330 R N 1.598 122.017 120.500 -0.136 0.000 2.235 330 R HA -0.072 4.269 4.340 0.001 0.000 0.213 330 R C 0.681 177.058 176.300 0.128 0.000 1.059 330 R CA 1.223 57.278 56.100 -0.077 0.000 0.997 330 R CB -0.349 29.774 30.300 -0.296 0.000 0.884 330 R HN 0.611 nan 8.270 nan 0.000 0.462 331 D N -1.407 119.093 120.400 0.166 0.000 2.424 331 D HA -0.053 4.587 4.640 0.001 0.000 0.220 331 D C 0.890 177.450 176.300 0.432 0.000 1.150 331 D CA -0.252 53.900 54.000 0.254 0.000 0.831 331 D CB -0.139 40.791 40.800 0.217 0.000 0.981 331 D HN 0.054 nan 8.370 nan 0.000 0.500 332 W N 0.518 121.927 121.300 0.182 0.000 2.453 332 W HA 0.167 4.828 4.660 0.002 0.000 0.289 332 W C 0.123 176.649 176.519 0.012 0.000 1.215 332 W CA 0.119 57.591 57.345 0.211 0.000 1.297 332 W CB -0.474 29.188 29.460 0.338 0.000 1.113 332 W HN -0.108 nan 8.180 nan 0.000 0.551 333 Y N 0.200 120.622 120.300 0.203 0.000 2.468 333 Y HA 0.396 4.947 4.550 0.002 0.000 0.342 333 Y C -1.782 173.973 175.900 -0.241 0.000 1.021 333 Y CA -3.264 54.775 58.100 -0.102 0.000 1.079 333 Y CB 0.537 38.985 38.460 -0.020 0.000 1.226 333 Y HN -0.378 nan 8.280 nan 0.000 0.460 334 P HA 0.163 nan 4.420 nan 0.000 0.274 334 P C -1.231 175.887 177.300 -0.303 0.000 1.237 334 P CA -0.703 62.156 63.100 -0.402 0.000 0.793 334 P CB 0.627 31.959 31.700 -0.613 0.000 0.977 335 K N 2.023 122.202 120.400 -0.368 0.000 2.121 335 K HA 0.111 4.432 4.320 0.001 0.000 0.235 335 K C 0.542 176.788 176.600 -0.589 0.000 1.200 335 K CA -0.307 55.576 56.287 -0.673 0.000 1.115 335 K CB -0.435 31.344 32.500 -1.201 0.000 1.474 335 K HN 0.257 nan 8.250 nan 0.000 0.295 336 L N 0.999 122.070 121.223 -0.254 0.000 2.633 336 L HA -0.044 4.297 4.340 0.001 0.000 0.235 336 L C 0.634 177.494 176.870 -0.016 0.000 1.163 336 L CA 0.723 55.490 54.840 -0.122 0.000 0.859 336 L CB -1.562 40.483 42.059 -0.022 0.000 0.973 336 L HN 0.582 nan 8.230 nan 0.000 0.451 337 W N 0.000 121.267 121.300 -0.055 0.000 2.388 337 W HA 0.000 4.662 4.660 0.003 0.000 0.303 337 W CA 0.000 57.319 57.345 -0.044 0.000 1.226 337 W CB 0.000 29.428 29.460 -0.053 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535