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 2is3_1_C DATA FIRST_RESID 7 DATA SEQUENCE LTGLCDRFRG FYPVVIDVET AGFNAKTDAL LEIAAITLKX DEQGWLXPDT DATA SEQUENCE TLHFHVEPFV GANLQPEALA FNGIDPNDPD RGAVSEYEAL HEIFKVVRKG DATA SEQUENCE IKASGCNRAI XVAHNANFDH SFXXAAAERA SLKRNPFHPF ATFDTAALAG DATA SEQUENCE LALGQTVLSK ACQTAGXDFD STQAHSALYD TERTAVLFCE IVNRWKRLGG DATA SEQUENCE WPL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.891 176.870 0.034 0.000 1.165 7 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 7 L CB 0.000 42.060 42.059 0.002 0.000 0.961 8 T N -0.714 113.857 114.554 0.027 0.000 2.816 8 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 8 T C -0.725 173.979 174.700 0.007 0.000 1.230 8 T CA -0.038 62.063 62.100 0.001 0.000 1.007 8 T CB 2.089 70.942 68.868 -0.023 0.000 1.289 8 T HN 1.276 nan 8.240 nan 0.000 0.508 9 G N 0.097 108.889 108.800 -0.013 0.000 2.721 9 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 9 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 9 G C 0.455 175.357 174.900 0.003 0.000 1.236 9 G CA -0.335 44.771 45.100 0.010 0.000 0.786 9 G HN 0.765 nan 8.290 nan 0.000 0.616 10 L N 1.042 122.290 121.223 0.043 0.000 1.989 10 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 10 L C 3.424 180.336 176.870 0.071 0.000 1.071 10 L CA 2.816 57.694 54.840 0.064 0.000 0.749 10 L CB -0.674 41.500 42.059 0.191 0.000 0.890 10 L HN 1.087 nan 8.230 nan 0.000 0.431 11 C N -2.166 117.197 119.300 0.105 0.000 2.485 11 C HA -0.046 4.414 4.460 -0.000 0.000 0.283 11 C C 1.861 176.896 174.990 0.075 0.000 1.478 11 C CA -0.200 58.881 59.018 0.105 0.000 1.741 11 C CB -1.242 26.545 27.740 0.079 0.000 1.675 11 C HN 0.460 nan 8.230 nan 0.000 0.573 12 D N 0.789 121.220 120.400 0.051 0.000 2.249 12 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 12 D C 2.441 178.796 176.300 0.091 0.000 0.962 12 D CA 0.839 54.894 54.000 0.091 0.000 0.860 12 D CB -0.267 40.597 40.800 0.106 0.000 0.955 12 D HN 0.426 nan 8.370 nan 0.000 0.505 13 R N -0.349 120.053 120.500 -0.163 0.000 2.100 13 R HA 0.117 4.457 4.340 -0.000 0.000 0.220 13 R C 0.120 175.997 176.300 -0.705 0.000 1.091 13 R CA 0.745 56.425 56.100 -0.700 0.000 0.986 13 R CB -0.114 29.508 30.300 -1.131 0.000 0.888 13 R HN 0.058 nan 8.270 nan 0.000 0.444 14 F N 0.894 120.919 119.950 0.125 0.000 2.584 14 F HA 0.412 4.939 4.527 -0.000 0.000 0.328 14 F C -0.004 175.942 175.800 0.243 0.000 1.407 14 F CA -1.004 57.155 58.000 0.265 0.000 1.145 14 F CB 0.823 40.081 39.000 0.430 0.000 1.440 14 F HN -0.201 nan 8.300 nan 0.000 0.580 15 R N 1.225 121.902 120.500 0.294 0.000 3.238 15 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 15 R C 1.203 177.489 176.300 -0.023 0.000 0.921 15 R CA 0.988 57.163 56.100 0.124 0.000 0.625 15 R CB -1.702 28.658 30.300 0.100 0.000 1.028 15 R HN 1.045 nan 8.270 nan 0.000 0.478 16 G N -1.545 107.286 108.800 0.052 0.000 2.157 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.239 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.239 16 G C 0.213 175.126 174.900 0.021 0.000 0.982 16 G CA 0.087 45.183 45.100 -0.007 0.000 0.650 16 G HN 0.382 nan 8.290 nan 0.000 0.527 17 F N -0.458 119.596 119.950 0.173 0.000 2.382 17 F HA 0.588 5.115 4.527 -0.000 0.000 0.331 17 F C 0.503 176.451 175.800 0.248 0.000 1.121 17 F CA -0.969 57.110 58.000 0.131 0.000 1.183 17 F CB 0.910 39.924 39.000 0.022 0.000 1.207 17 F HN 0.082 nan 8.300 nan 0.000 0.555 18 Y N 5.673 126.142 120.300 0.282 0.000 2.646 18 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 18 Y C -2.587 173.354 175.900 0.068 0.000 1.004 18 Y CA -3.263 54.933 58.100 0.159 0.000 1.301 18 Y CB 0.520 39.015 38.460 0.058 0.000 1.093 18 Y HN 0.200 nan 8.280 nan 0.000 0.530 19 P HA 0.165 nan 4.420 nan 0.000 0.276 19 P C -1.062 176.071 177.300 -0.279 0.000 1.230 19 P CA 0.156 63.134 63.100 -0.203 0.000 0.776 19 P CB 2.021 33.688 31.700 -0.055 0.000 0.888 20 V N 4.249 124.091 119.914 -0.121 0.000 2.482 20 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 20 V C 0.328 176.443 176.094 0.036 0.000 1.026 20 V CA -0.896 61.410 62.300 0.010 0.000 0.856 20 V CB 2.094 34.068 31.823 0.252 0.000 1.001 20 V HN 0.255 nan 8.190 nan 0.000 0.424 21 V N 6.553 126.463 119.914 -0.006 0.000 2.530 21 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 21 V C -0.010 176.106 176.094 0.038 0.000 1.048 21 V CA 0.124 62.411 62.300 -0.021 0.000 0.997 21 V CB 1.183 32.993 31.823 -0.021 0.000 0.987 21 V HN 0.679 nan 8.190 nan 0.000 0.477 22 I N 3.847 124.435 120.570 0.030 0.000 2.582 22 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 22 I C -0.919 175.231 176.117 0.055 0.000 1.066 22 I CA -0.371 60.956 61.300 0.045 0.000 1.053 22 I CB 2.449 40.458 38.000 0.016 0.000 1.241 22 I HN 0.645 nan 8.210 nan 0.000 0.421 23 D N 4.402 124.841 120.400 0.066 0.000 2.619 23 D HA 0.693 5.333 4.640 -0.000 0.000 0.241 23 D C -1.317 175.032 176.300 0.081 0.000 1.087 23 D CA -0.387 53.663 54.000 0.083 0.000 0.851 23 D CB 2.185 43.034 40.800 0.082 0.000 1.474 23 D HN 0.263 nan 8.370 nan 0.000 0.478 24 V N 0.110 120.079 119.914 0.092 0.000 2.864 24 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 24 V C -0.704 175.429 176.094 0.066 0.000 1.073 24 V CA -0.805 61.529 62.300 0.058 0.000 0.956 24 V CB 1.924 33.755 31.823 0.013 0.000 1.023 24 V HN 0.481 nan 8.190 nan 0.000 0.435 25 E N 1.824 122.046 120.200 0.037 0.000 2.238 25 E HA 0.747 5.097 4.350 -0.000 0.000 0.267 25 E C -0.418 176.173 176.600 -0.015 0.000 0.887 25 E CA -0.304 56.130 56.400 0.056 0.000 0.769 25 E CB 2.467 32.225 29.700 0.098 0.000 1.187 25 E HN 1.097 nan 8.360 nan 0.000 0.416 26 T N -2.755 111.791 114.554 -0.014 0.000 2.804 26 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 26 T C 0.393 175.126 174.700 0.055 0.000 1.099 26 T CA -0.420 61.631 62.100 -0.082 0.000 1.011 26 T CB 1.507 70.087 68.868 -0.480 0.000 1.291 26 T HN 0.267 nan 8.240 nan 0.000 0.523 27 A N -0.683 122.189 122.820 0.087 0.000 2.267 27 A HA 0.785 5.105 4.320 -0.000 0.000 0.213 27 A C 1.062 178.721 177.584 0.125 0.000 1.192 27 A CA 0.684 52.777 52.037 0.094 0.000 0.851 27 A CB -0.578 18.464 19.000 0.070 0.000 0.881 27 A HN 1.576 nan 8.150 nan 0.000 0.494 28 G N -2.550 106.393 108.800 0.238 0.000 2.490 28 G HA2 0.409 4.369 3.960 -0.000 0.000 0.308 28 G HA3 0.409 4.369 3.960 -0.000 0.000 0.308 28 G C -0.593 174.737 174.900 0.718 0.000 1.286 28 G CA -0.332 44.956 45.100 0.313 0.000 0.825 28 G HN -0.109 nan 8.290 nan 0.000 0.479 29 F N 0.599 120.749 119.950 0.333 0.000 2.721 29 F HA 0.404 4.931 4.527 -0.000 0.000 0.301 29 F C 1.060 176.997 175.800 0.227 0.000 1.096 29 F CA -0.809 57.438 58.000 0.410 0.000 1.308 29 F CB 0.473 39.648 39.000 0.291 0.000 1.086 29 F HN 0.273 nan 8.300 nan 0.000 0.587 30 N N 0.766 119.655 118.700 0.315 0.000 2.469 30 N HA 0.281 5.021 4.740 -0.000 0.000 0.253 30 N C 0.990 176.339 175.510 -0.269 0.000 0.970 30 N CA 0.400 53.456 53.050 0.009 0.000 0.940 30 N CB 1.643 40.163 38.487 0.055 0.000 1.128 30 N HN 0.050 nan 8.380 nan 0.000 0.503 31 A N 4.888 127.222 122.820 -0.809 0.000 1.948 31 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 31 A C 1.897 179.195 177.584 -0.477 0.000 1.177 31 A CA 1.353 52.635 52.037 -1.258 0.000 0.636 31 A CB -0.137 18.220 19.000 -1.072 0.000 0.815 31 A HN 0.689 nan 8.150 nan 0.000 0.449 32 K N -0.651 119.601 120.400 -0.246 0.000 2.044 32 K HA -0.071 4.248 4.320 -0.000 0.000 0.204 32 K C 2.185 178.847 176.600 0.103 0.000 1.049 32 K CA 1.916 58.148 56.287 -0.091 0.000 0.945 32 K CB -1.174 31.286 32.500 -0.067 0.000 0.724 32 K HN 0.697 nan 8.250 nan 0.000 0.440 33 T N -0.810 113.811 114.554 0.112 0.000 3.010 33 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 33 T C 0.570 175.394 174.700 0.207 0.000 1.047 33 T CA 0.008 62.211 62.100 0.172 0.000 1.140 33 T CB 0.003 68.925 68.868 0.089 0.000 0.885 33 T HN -0.094 nan 8.240 nan 0.000 0.464 34 D N 2.192 122.731 120.400 0.232 0.000 2.264 34 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 34 D C -0.040 176.498 176.300 0.396 0.000 1.070 34 D CA -0.222 53.933 54.000 0.260 0.000 0.912 34 D CB 1.603 42.597 40.800 0.323 0.000 1.193 34 D HN 0.546 nan 8.370 nan 0.000 0.427 35 A N 1.546 124.497 122.820 0.218 0.000 2.351 35 A HA 0.463 4.783 4.320 -0.000 0.000 0.257 35 A C 0.057 177.802 177.584 0.268 0.000 1.087 35 A CA -0.534 51.636 52.037 0.223 0.000 0.798 35 A CB 0.277 19.280 19.000 0.005 0.000 1.033 35 A HN 0.631 nan 8.150 nan 0.000 0.488 36 L N 0.940 122.333 121.223 0.284 0.000 2.325 36 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 36 L C -0.487 176.446 176.870 0.106 0.000 1.023 36 L CA -0.657 54.253 54.840 0.116 0.000 0.811 36 L CB 1.151 43.278 42.059 0.113 0.000 1.249 36 L HN 0.680 nan 8.230 nan 0.000 0.431 37 L N 1.821 123.082 121.223 0.065 0.000 2.840 37 L HA 0.510 4.850 4.340 -0.000 0.000 0.249 37 L C 0.221 177.137 176.870 0.077 0.000 1.119 37 L CA 0.032 54.927 54.840 0.092 0.000 0.930 37 L CB 0.547 42.666 42.059 0.101 0.000 1.295 37 L HN 0.765 nan 8.230 nan 0.000 0.534 38 E N 0.653 120.863 120.200 0.016 0.000 2.378 38 E HA 0.517 4.867 4.350 -0.000 0.000 0.283 38 E C -1.846 174.749 176.600 -0.008 0.000 0.979 38 E CA -0.461 55.895 56.400 -0.073 0.000 0.795 38 E CB 3.206 32.829 29.700 -0.129 0.000 1.221 38 E HN 0.041 nan 8.360 nan 0.000 0.428 39 I N 2.165 122.741 120.570 0.009 0.000 2.802 39 I HA 0.846 5.016 4.170 -0.000 0.000 0.298 39 I C -1.875 174.317 176.117 0.125 0.000 1.176 39 I CA -0.496 60.846 61.300 0.071 0.000 1.025 39 I CB 1.785 39.827 38.000 0.070 0.000 1.243 39 I HN 0.627 nan 8.210 nan 0.000 0.424 40 A N 5.295 128.191 122.820 0.126 0.000 2.475 40 A HA 0.979 5.299 4.320 -0.000 0.000 0.301 40 A C -1.532 176.111 177.584 0.099 0.000 1.059 40 A CA -0.277 51.837 52.037 0.128 0.000 0.710 40 A CB 1.778 20.847 19.000 0.114 0.000 1.288 40 A HN 1.117 nan 8.150 nan 0.000 0.408 41 A N 1.287 124.164 122.820 0.095 0.000 2.455 41 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 41 A C -1.207 176.429 177.584 0.086 0.000 1.040 41 A CA -0.284 51.820 52.037 0.112 0.000 0.697 41 A CB 0.867 19.971 19.000 0.174 0.000 1.265 41 A HN 0.807 nan 8.150 nan 0.000 0.407 42 I N 2.084 122.700 120.570 0.076 0.000 2.466 42 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 42 I C 0.535 176.687 176.117 0.058 0.000 1.026 42 I CA -0.421 60.914 61.300 0.058 0.000 1.078 42 I CB 2.627 40.647 38.000 0.034 0.000 1.249 42 I HN 0.793 nan 8.210 nan 0.000 0.429 43 T N 4.657 119.250 114.554 0.066 0.000 2.902 43 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 43 T C -0.236 174.471 174.700 0.011 0.000 0.992 43 T CA -0.654 61.462 62.100 0.026 0.000 1.015 43 T CB 1.269 70.209 68.868 0.120 0.000 1.044 43 T HN 0.353 nan 8.240 nan 0.000 0.520 44 L N 0.731 121.918 121.223 -0.060 0.000 2.271 44 L HA 0.828 5.168 4.340 -0.000 0.000 0.265 44 L C -0.071 176.827 176.870 0.047 0.000 1.013 44 L CA -1.423 53.431 54.840 0.023 0.000 0.820 44 L CB 1.800 43.909 42.059 0.083 0.000 1.352 44 L HN 0.978 nan 8.230 nan 0.000 0.443 48 E N -0.593 119.653 120.200 0.076 0.000 2.160 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 48 E C 1.484 178.107 176.600 0.039 0.000 0.991 48 E CA 1.456 57.887 56.400 0.052 0.000 0.810 48 E CB -0.112 29.619 29.700 0.052 0.000 0.742 48 E HN 0.392 nan 8.360 nan 0.000 0.466 49 Q N -0.741 119.105 119.800 0.077 0.000 2.432 49 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 49 Q C 0.414 176.281 176.000 -0.221 0.000 0.945 49 Q CA 0.597 56.419 55.803 0.031 0.000 0.924 49 Q CB 0.596 29.493 28.738 0.265 0.000 1.016 49 Q HN 0.388 nan 8.270 nan 0.000 0.503 50 G N 0.993 109.685 108.800 -0.179 0.000 2.303 50 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 50 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 50 G C -0.962 173.643 174.900 -0.493 0.000 1.106 50 G CA -0.297 44.630 45.100 -0.288 0.000 0.900 50 G HN 0.221 nan 8.290 nan 0.000 0.495 51 W N -0.723 120.570 121.300 -0.012 0.000 2.529 51 W HA 0.738 5.398 4.660 -0.000 0.000 0.321 51 W C 0.377 176.883 176.519 -0.021 0.000 1.047 51 W CA -1.302 56.030 57.345 -0.022 0.000 1.216 51 W CB 1.234 30.688 29.460 -0.011 0.000 1.357 51 W HN 0.249 nan 8.180 nan 0.000 0.489 55 D N -1.206 119.229 120.400 0.057 0.000 3.001 55 D HA 0.147 4.787 4.640 -0.000 0.000 0.183 55 D C -0.451 175.884 176.300 0.058 0.000 1.502 55 D CA 0.865 54.904 54.000 0.064 0.000 1.490 55 D CB 0.740 41.593 40.800 0.087 0.000 1.274 55 D HN 0.381 nan 8.370 nan 0.000 0.269 56 T N 0.105 114.699 114.554 0.066 0.000 2.863 56 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 56 T C -0.691 174.039 174.700 0.051 0.000 1.009 56 T CA -0.487 61.650 62.100 0.062 0.000 0.989 56 T CB 2.089 71.009 68.868 0.086 0.000 1.004 56 T HN -0.107 nan 8.240 nan 0.000 0.455 57 T N 3.221 117.792 114.554 0.029 0.000 2.841 57 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 57 T C -0.976 173.713 174.700 -0.018 0.000 0.991 57 T CA -0.562 61.544 62.100 0.010 0.000 0.966 57 T CB 0.698 69.558 68.868 -0.013 0.000 0.962 57 T HN 0.249 nan 8.240 nan 0.000 0.438 58 L N 2.910 124.118 121.223 -0.025 0.000 2.354 58 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 58 L C -0.214 176.544 176.870 -0.186 0.000 1.005 58 L CA -0.768 53.974 54.840 -0.163 0.000 0.819 58 L CB 1.788 43.823 42.059 -0.041 0.000 1.311 58 L HN 0.695 nan 8.230 nan 0.000 0.423 59 H N 2.530 121.229 119.070 -0.619 0.000 3.083 59 H HA 0.473 5.029 4.556 -0.000 0.000 0.339 59 H C -2.038 172.902 175.328 -0.647 0.000 1.020 59 H CA -0.395 55.388 56.048 -0.442 0.000 1.360 59 H CB 1.162 30.778 29.762 -0.244 0.000 1.811 59 H HN 0.473 nan 8.280 nan 0.000 0.493 60 F N 3.306 122.967 119.950 -0.482 0.000 2.551 60 F HA 0.303 4.829 4.527 -0.000 0.000 0.316 60 F C 0.281 175.799 175.800 -0.470 0.000 1.089 60 F CA -0.851 56.911 58.000 -0.397 0.000 0.915 60 F CB 1.653 40.549 39.000 -0.172 0.000 1.186 60 F HN 0.478 nan 8.300 nan 0.000 0.456 61 H N 2.440 121.457 119.070 -0.089 0.000 2.562 61 H HA 0.425 4.981 4.556 -0.000 0.000 0.314 61 H C -0.725 174.626 175.328 0.039 0.000 1.079 61 H CA -0.186 55.846 56.048 -0.026 0.000 1.349 61 H CB 1.842 31.594 29.762 -0.016 0.000 1.432 61 H HN 0.281 nan 8.280 nan 0.000 0.479 62 V N 5.169 125.164 119.914 0.136 0.000 2.394 62 V HA 0.049 4.169 4.120 -0.000 0.000 0.282 62 V C 0.509 176.669 176.094 0.111 0.000 1.031 62 V CA -0.837 61.524 62.300 0.101 0.000 0.881 62 V CB 1.515 33.385 31.823 0.077 0.000 0.982 62 V HN 0.744 nan 8.190 nan 0.000 0.451 63 E N 6.383 126.639 120.200 0.092 0.000 2.316 63 E HA 0.248 4.598 4.350 -0.000 0.000 0.275 63 E C -2.572 174.082 176.600 0.090 0.000 1.029 63 E CA -1.877 54.569 56.400 0.077 0.000 0.871 63 E CB 0.819 30.555 29.700 0.060 0.000 1.022 63 E HN 0.349 nan 8.360 nan 0.000 0.418 64 P HA -0.130 nan 4.420 nan 0.000 0.257 64 P C -0.524 176.776 177.300 -0.001 0.000 1.153 64 P CA 0.585 63.680 63.100 -0.009 0.000 0.762 64 P CB -0.243 31.414 31.700 -0.072 0.000 0.743 65 F N 2.505 122.477 119.950 0.036 0.000 2.444 65 F HA 0.216 4.743 4.527 -0.000 0.000 0.331 65 F C 1.726 177.538 175.800 0.021 0.000 1.167 65 F CA -1.035 56.981 58.000 0.026 0.000 1.262 65 F CB -0.794 38.222 39.000 0.027 0.000 1.196 65 F HN 0.228 nan 8.300 nan 0.000 0.583 66 V N 0.589 120.616 119.914 0.189 0.000 2.256 66 V HA -0.369 3.751 4.120 -0.000 0.000 0.256 66 V C 1.957 178.029 176.094 -0.037 0.000 1.060 66 V CA 2.401 64.747 62.300 0.077 0.000 1.081 66 V CB -1.996 29.901 31.823 0.124 0.000 0.709 66 V HN 1.161 nan 8.190 nan 0.000 0.471 67 G N -0.018 108.780 108.800 -0.004 0.000 2.880 67 G HA2 0.428 4.388 3.960 -0.000 0.000 0.209 67 G HA3 0.428 4.388 3.960 -0.000 0.000 0.209 67 G C 0.746 175.506 174.900 -0.234 0.000 1.157 67 G CA 0.415 45.480 45.100 -0.059 0.000 0.779 67 G HN 1.239 nan 8.290 nan 0.000 0.539 68 A N 0.523 122.922 122.820 -0.701 0.000 2.632 68 A HA 0.143 4.463 4.320 -0.000 0.000 0.229 68 A C 0.568 177.944 177.584 -0.346 0.000 1.047 68 A CA 0.224 51.718 52.037 -0.905 0.000 0.754 68 A CB 0.076 18.161 19.000 -1.525 0.000 0.969 68 A HN 0.401 nan 8.150 nan 0.000 0.509 69 N N 1.022 119.610 118.700 -0.185 0.000 2.456 69 N HA 0.532 5.272 4.740 -0.000 0.000 0.296 69 N C -1.319 174.167 175.510 -0.041 0.000 1.102 69 N CA -0.431 52.573 53.050 -0.076 0.000 0.924 69 N CB 0.890 39.367 38.487 -0.016 0.000 1.186 69 N HN 0.560 nan 8.380 nan 0.000 0.492 70 L N 3.337 124.543 121.223 -0.028 0.000 2.417 70 L HA 0.269 4.608 4.340 -0.000 0.000 0.259 70 L C -0.201 176.667 176.870 -0.003 0.000 1.023 70 L CA -0.811 54.024 54.840 -0.008 0.000 0.901 70 L CB 1.493 43.541 42.059 -0.018 0.000 1.227 70 L HN 0.370 nan 8.230 nan 0.000 0.454 71 Q N 3.946 123.749 119.800 0.006 0.000 2.297 71 Q HA 0.136 4.476 4.340 -0.000 0.000 0.267 71 Q C -1.545 174.441 176.000 -0.022 0.000 1.006 71 Q CA -1.588 54.205 55.803 -0.016 0.000 0.896 71 Q CB 1.199 29.916 28.738 -0.035 0.000 1.186 71 Q HN 0.329 nan 8.270 nan 0.000 0.392 72 P HA -0.184 nan 4.420 nan 0.000 0.219 72 P C 0.359 177.643 177.300 -0.026 0.000 1.146 72 P CA 1.187 64.276 63.100 -0.018 0.000 0.808 72 P CB 0.521 32.210 31.700 -0.018 0.000 0.779 73 E N 0.983 121.145 120.200 -0.063 0.000 2.023 73 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 73 E C 2.389 178.934 176.600 -0.092 0.000 1.003 73 E CA 1.865 58.203 56.400 -0.103 0.000 0.809 73 E CB -1.370 28.210 29.700 -0.200 0.000 0.755 73 E HN 0.198 nan 8.360 nan 0.000 0.449 74 A N 0.902 123.661 122.820 -0.103 0.000 1.902 74 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 74 A C 2.266 179.883 177.584 0.055 0.000 1.181 74 A CA 1.247 53.264 52.037 -0.035 0.000 0.623 74 A CB -0.813 18.197 19.000 0.015 0.000 0.818 74 A HN 0.171 nan 8.150 nan 0.000 0.443 75 L N -0.613 120.633 121.223 0.038 0.000 1.971 75 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 75 L C 2.399 179.302 176.870 0.055 0.000 1.072 75 L CA 1.246 56.114 54.840 0.046 0.000 0.758 75 L CB -0.642 41.433 42.059 0.027 0.000 0.889 75 L HN 0.417 nan 8.230 nan 0.000 0.433 76 A N -2.009 120.842 122.820 0.053 0.000 2.711 76 A HA -0.004 4.316 4.320 -0.000 0.000 0.242 76 A C 0.884 178.542 177.584 0.122 0.000 1.607 76 A CA 0.528 52.597 52.037 0.054 0.000 1.370 76 A CB -0.918 18.105 19.000 0.040 0.000 0.934 76 A HN 0.524 nan 8.150 nan 0.000 0.628 77 F N -1.076 118.812 119.950 -0.102 0.000 2.960 77 F HA 0.079 4.606 4.527 -0.000 0.000 0.403 77 F C 0.923 176.563 175.800 -0.265 0.000 0.955 77 F CA 0.530 58.417 58.000 -0.189 0.000 1.010 77 F CB 0.432 39.304 39.000 -0.213 0.000 1.255 77 F HN 0.397 nan 8.300 nan 0.000 0.559 78 N N -0.414 118.297 118.700 0.018 0.000 2.171 78 N HA 0.317 5.057 4.740 -0.000 0.000 0.212 78 N C 1.496 177.030 175.510 0.041 0.000 1.184 78 N CA 0.687 53.759 53.050 0.036 0.000 0.888 78 N CB 0.605 39.164 38.487 0.120 0.000 1.038 78 N HN 0.258 nan 8.380 nan 0.000 0.517 79 G N 0.968 109.777 108.800 0.014 0.000 2.412 79 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 79 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 79 G C 0.135 175.058 174.900 0.038 0.000 1.038 79 G CA 0.424 45.532 45.100 0.015 0.000 0.628 79 G HN 0.423 nan 8.290 nan 0.000 0.531 80 I N 2.084 122.694 120.570 0.066 0.000 3.015 80 I HA 0.060 4.230 4.170 -0.000 0.000 0.309 80 I C 0.305 176.453 176.117 0.052 0.000 1.229 80 I CA 0.732 62.082 61.300 0.083 0.000 1.430 80 I CB 0.258 38.326 38.000 0.114 0.000 1.347 80 I HN 0.263 nan 8.210 nan 0.000 0.544 81 D N 9.504 129.925 120.400 0.035 0.000 2.392 81 D HA 0.310 4.950 4.640 -0.000 0.000 0.228 81 D C -1.864 174.445 176.300 0.015 0.000 1.074 81 D CA -2.237 51.773 54.000 0.018 0.000 0.838 81 D CB 1.508 42.311 40.800 0.004 0.000 1.067 81 D HN 0.153 nan 8.370 nan 0.000 0.511 82 P HA 0.110 nan 4.420 nan 0.000 0.249 82 P C 0.278 177.581 177.300 0.005 0.000 1.229 82 P CA 0.235 63.347 63.100 0.020 0.000 0.788 82 P CB 0.447 32.159 31.700 0.021 0.000 1.072 83 N N -0.377 118.322 118.700 -0.001 0.000 2.439 83 N HA -0.038 4.702 4.740 -0.000 0.000 0.176 83 N C 0.393 175.896 175.510 -0.010 0.000 1.029 83 N CA 0.480 53.527 53.050 -0.006 0.000 0.886 83 N CB -0.874 37.609 38.487 -0.006 0.000 1.057 83 N HN 0.106 nan 8.380 nan 0.000 0.437 84 D N 2.723 123.114 120.400 -0.015 0.000 2.536 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.260 84 D C -1.629 174.654 176.300 -0.029 0.000 1.270 84 D CA -0.941 53.045 54.000 -0.023 0.000 0.934 84 D CB 0.962 41.744 40.800 -0.030 0.000 1.129 84 D HN 0.114 nan 8.370 nan 0.000 0.533 85 P HA -0.023 nan 4.420 nan 0.000 0.222 85 P C 0.268 177.552 177.300 -0.027 0.000 1.153 85 P CA 0.590 63.679 63.100 -0.019 0.000 0.798 85 P CB 0.229 31.923 31.700 -0.010 0.000 0.796 86 D N -0.950 119.431 120.400 -0.032 0.000 2.390 86 D HA -0.064 4.576 4.640 -0.000 0.000 0.235 86 D C 1.788 178.046 176.300 -0.069 0.000 1.040 86 D CA 0.327 54.305 54.000 -0.037 0.000 0.923 86 D CB -0.460 40.323 40.800 -0.029 0.000 0.886 86 D HN 0.105 nan 8.370 nan 0.000 0.532 87 R N 0.264 120.704 120.500 -0.099 0.000 2.148 87 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 87 R C 1.044 177.221 176.300 -0.205 0.000 1.088 87 R CA 0.818 56.789 56.100 -0.213 0.000 0.985 87 R CB 0.059 30.228 30.300 -0.219 0.000 0.880 87 R HN 0.216 nan 8.270 nan 0.000 0.451 88 G N 0.044 108.800 108.800 -0.073 0.000 2.248 88 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 88 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 88 G C 0.077 175.006 174.900 0.049 0.000 1.082 88 G CA 0.162 45.261 45.100 -0.003 0.000 0.863 88 G HN 0.583 nan 8.290 nan 0.000 0.495 89 A N -1.480 121.364 122.820 0.039 0.000 2.455 89 A HA 0.766 5.086 4.320 -0.000 0.000 0.244 89 A C 0.653 178.288 177.584 0.085 0.000 1.099 89 A CA 0.882 52.969 52.037 0.083 0.000 0.786 89 A CB 1.053 20.086 19.000 0.056 0.000 1.051 89 A HN 1.587 nan 8.150 nan 0.000 0.508 90 V N -0.472 119.492 119.914 0.084 0.000 3.147 90 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 90 V C 0.121 176.239 176.094 0.040 0.000 1.302 90 V CA -0.123 62.211 62.300 0.058 0.000 1.015 90 V CB 2.481 34.339 31.823 0.058 0.000 1.086 90 V HN 1.411 nan 8.190 nan 0.000 0.437 91 S N 1.651 117.371 115.700 0.034 0.000 2.562 91 S HA 0.180 4.650 4.470 -0.000 0.000 0.281 91 S C 0.874 175.484 174.600 0.017 0.000 1.333 91 S CA 0.059 58.291 58.200 0.052 0.000 1.052 91 S CB 0.754 64.005 63.200 0.085 0.000 0.884 91 S HN 0.779 nan 8.310 nan 0.000 0.506 92 E N 1.060 121.285 120.200 0.042 0.000 2.114 92 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 92 E C 1.430 177.987 176.600 -0.071 0.000 1.008 92 E CA 1.879 58.273 56.400 -0.011 0.000 0.810 92 E CB -0.394 29.320 29.700 0.023 0.000 0.739 92 E HN 0.899 nan 8.360 nan 0.000 0.456 93 Y N 1.825 122.057 120.300 -0.112 0.000 2.070 93 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 93 Y C 2.421 178.233 175.900 -0.146 0.000 1.148 93 Y CA 2.324 60.351 58.100 -0.121 0.000 1.125 93 Y CB -0.278 38.132 38.460 -0.084 0.000 0.975 93 Y HN 0.012 nan 8.280 nan 0.000 0.492 94 E N 0.088 120.258 120.200 -0.051 0.000 2.049 94 E HA -0.309 4.041 4.350 -0.000 0.000 0.198 94 E C 2.286 178.562 176.600 -0.541 0.000 1.007 94 E CA 1.608 57.891 56.400 -0.194 0.000 0.809 94 E CB -0.514 29.143 29.700 -0.073 0.000 0.749 94 E HN 0.578 nan 8.360 nan 0.000 0.450 95 A N 0.863 123.290 122.820 -0.654 0.000 1.859 95 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 95 A C 2.294 179.394 177.584 -0.806 0.000 1.198 95 A CA 1.795 53.163 52.037 -1.116 0.000 0.629 95 A CB -0.964 17.670 19.000 -0.609 0.000 0.830 95 A HN 0.367 nan 8.150 nan 0.000 0.446 96 L N -1.611 119.255 121.223 -0.595 0.000 2.093 96 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 96 L C 2.636 179.017 176.870 -0.814 0.000 1.085 96 L CA 1.593 55.978 54.840 -0.757 0.000 0.755 96 L CB -0.623 40.973 42.059 -0.772 0.000 0.904 96 L HN 0.673 nan 8.230 nan 0.000 0.435 97 H N -0.320 118.295 119.070 -0.759 0.000 2.321 97 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 97 H C 2.170 177.311 175.328 -0.311 0.000 1.087 97 H CA 1.340 57.036 56.048 -0.587 0.000 1.319 97 H CB 0.425 29.673 29.762 -0.858 0.000 1.379 97 H HN 0.215 nan 8.280 nan 0.000 0.501 98 E N 0.953 120.893 120.200 -0.433 0.000 2.085 98 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 98 E C 2.517 179.075 176.600 -0.071 0.000 0.994 98 E CA 0.937 57.179 56.400 -0.264 0.000 0.801 98 E CB -0.205 29.418 29.700 -0.129 0.000 0.743 98 E HN 0.587 nan 8.360 nan 0.000 0.453 99 I N 0.270 120.797 120.570 -0.072 0.000 2.142 99 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 99 I C 2.221 178.500 176.117 0.270 0.000 1.078 99 I CA 0.921 62.290 61.300 0.115 0.000 1.343 99 I CB -0.360 37.684 38.000 0.073 0.000 1.046 99 I HN 0.023 nan 8.210 nan 0.000 0.405 100 F N 1.349 121.349 119.950 0.083 0.000 2.095 100 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 100 F C 2.555 178.374 175.800 0.032 0.000 1.104 100 F CA 1.453 59.510 58.000 0.094 0.000 1.232 100 F CB -1.333 37.725 39.000 0.098 0.000 0.987 100 F HN 0.015 nan 8.300 nan 0.000 0.475 101 K N 0.763 121.263 120.400 0.168 0.000 2.052 101 K HA -0.206 4.114 4.320 -0.000 0.000 0.215 101 K C 1.958 178.589 176.600 0.052 0.000 1.053 101 K CA 2.178 58.489 56.287 0.039 0.000 0.934 101 K CB -0.760 31.660 32.500 -0.134 0.000 0.717 101 K HN 0.071 nan 8.250 nan 0.000 0.450 102 V N 0.162 120.121 119.914 0.075 0.000 2.261 102 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 102 V C 2.356 178.510 176.094 0.100 0.000 1.047 102 V CA 1.890 64.244 62.300 0.090 0.000 1.015 102 V CB -0.378 31.518 31.823 0.122 0.000 0.642 102 V HN 0.269 nan 8.190 nan 0.000 0.446 103 V N -0.039 119.964 119.914 0.148 0.000 2.233 103 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 103 V C 2.575 178.630 176.094 -0.064 0.000 1.050 103 V CA 2.362 64.730 62.300 0.113 0.000 1.010 103 V CB -0.875 31.022 31.823 0.124 0.000 0.637 103 V HN 0.470 nan 8.190 nan 0.000 0.444 104 R N 0.068 120.537 120.500 -0.053 0.000 2.112 104 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 104 R C 2.486 178.716 176.300 -0.115 0.000 1.137 104 R CA 2.177 58.217 56.100 -0.100 0.000 0.944 104 R CB -0.585 29.692 30.300 -0.039 0.000 0.857 104 R HN 0.473 nan 8.270 nan 0.000 0.435 105 K N 0.149 120.514 120.400 -0.058 0.000 2.034 105 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 105 K C 2.123 178.665 176.600 -0.095 0.000 1.051 105 K CA 1.997 58.253 56.287 -0.051 0.000 0.931 105 K CB -0.441 32.054 32.500 -0.008 0.000 0.715 105 K HN 0.342 nan 8.250 nan 0.000 0.446 106 G N 1.020 109.752 108.800 -0.114 0.000 2.443 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 106 G C 1.547 176.099 174.900 -0.580 0.000 1.131 106 G CA 0.637 45.630 45.100 -0.178 0.000 0.775 106 G HN 0.285 nan 8.290 nan 0.000 0.547 107 I N 0.250 120.380 120.570 -0.733 0.000 2.163 107 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 107 I C 2.778 178.692 176.117 -0.337 0.000 1.081 107 I CA 1.218 62.078 61.300 -0.733 0.000 1.353 107 I CB -0.166 37.543 38.000 -0.485 0.000 1.054 107 I HN 0.073 nan 8.210 nan 0.000 0.407 108 K N 1.900 122.168 120.400 -0.219 0.000 2.009 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 108 K C 2.120 178.664 176.600 -0.093 0.000 1.049 108 K CA 2.092 58.306 56.287 -0.123 0.000 0.929 108 K CB -0.309 32.140 32.500 -0.086 0.000 0.714 108 K HN 0.294 nan 8.250 nan 0.000 0.440 109 A N 0.995 123.761 122.820 -0.090 0.000 1.978 109 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 109 A C 2.089 179.663 177.584 -0.017 0.000 1.170 109 A CA 2.414 54.426 52.037 -0.041 0.000 0.636 109 A CB -0.589 18.399 19.000 -0.020 0.000 0.810 109 A HN 0.628 nan 8.150 nan 0.000 0.448 110 S N -2.179 113.500 115.700 -0.035 0.000 2.575 110 S HA 0.384 4.853 4.470 -0.000 0.000 0.215 110 S C 1.357 175.975 174.600 0.029 0.000 0.966 110 S CA 1.009 59.235 58.200 0.043 0.000 0.911 110 S CB -0.260 63.038 63.200 0.163 0.000 0.780 110 S HN 1.940 nan 8.310 nan 0.000 0.514 111 G N 0.457 109.246 108.800 -0.018 0.000 2.160 111 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 111 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 111 G C 0.290 175.185 174.900 -0.008 0.000 1.008 111 G CA 0.049 45.141 45.100 -0.013 0.000 0.724 111 G HN 0.640 nan 8.290 nan 0.000 0.514 112 C N -0.422 118.865 119.300 -0.021 0.000 2.590 112 C HA 0.700 5.160 4.460 -0.000 0.000 0.354 112 C C 1.534 176.493 174.990 -0.051 0.000 1.622 112 C CA 0.346 59.365 59.018 0.002 0.000 2.050 112 C CB 1.354 29.145 27.740 0.084 0.000 1.960 112 C HN 0.796 nan 8.230 nan 0.000 0.550 113 N N -1.219 117.452 118.700 -0.048 0.000 2.075 113 N HA 0.125 4.865 4.740 -0.000 0.000 0.226 113 N C -0.228 175.244 175.510 -0.063 0.000 1.343 113 N CA -0.009 52.998 53.050 -0.072 0.000 0.881 113 N CB 0.383 38.824 38.487 -0.077 0.000 1.100 113 N HN 0.359 nan 8.380 nan 0.000 0.495 114 R N 0.682 121.177 120.500 -0.008 0.000 2.621 114 R HA 0.672 5.012 4.340 -0.000 0.000 0.284 114 R C -1.342 175.073 176.300 0.191 0.000 0.998 114 R CA -0.625 55.522 56.100 0.079 0.000 0.895 114 R CB 1.901 32.285 30.300 0.141 0.000 1.195 114 R HN 0.224 nan 8.270 nan 0.000 0.450 115 A N 4.557 127.365 122.820 -0.020 0.000 2.309 115 A HA 0.507 4.827 4.320 -0.000 0.000 0.290 115 A C 0.040 177.527 177.584 -0.160 0.000 1.206 115 A CA -0.381 51.541 52.037 -0.191 0.000 0.850 115 A CB 0.228 18.740 19.000 -0.814 0.000 1.118 115 A HN 0.748 nan 8.150 nan 0.000 0.523 119 A N 2.932 125.709 122.820 -0.072 0.000 2.581 119 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 119 A C -1.722 175.897 177.584 0.058 0.000 1.119 119 A CA -0.643 51.405 52.037 0.018 0.000 0.670 119 A CB 1.589 20.619 19.000 0.050 0.000 1.280 119 A HN 1.115 nan 8.150 nan 0.000 0.425 120 H N 1.911 120.986 119.070 0.009 0.000 2.562 120 H HA 0.428 4.984 4.556 -0.000 0.000 0.314 120 H C 0.003 175.336 175.328 0.009 0.000 1.079 120 H CA 0.479 56.530 56.048 0.006 0.000 1.349 120 H CB 0.310 30.076 29.762 0.006 0.000 1.432 120 H HN 0.621 nan 8.280 nan 0.000 0.479 121 N N 3.216 121.780 118.700 -0.227 0.000 2.650 121 N HA -0.234 4.506 4.740 -0.000 0.000 0.272 121 N C 0.702 176.224 175.510 0.021 0.000 1.058 121 N CA 0.667 53.659 53.050 -0.096 0.000 0.765 121 N CB -1.020 37.427 38.487 -0.066 0.000 0.902 121 N HN 0.750 nan 8.380 nan 0.000 0.551 122 A N 1.274 124.096 122.820 0.003 0.000 1.940 122 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 122 A C 2.046 179.694 177.584 0.108 0.000 1.176 122 A CA 1.464 53.529 52.037 0.047 0.000 0.631 122 A CB -0.126 18.865 19.000 -0.015 0.000 0.814 122 A HN 0.585 nan 8.150 nan 0.000 0.446 123 N N -0.825 117.924 118.700 0.083 0.000 2.061 123 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 123 N C 1.533 177.149 175.510 0.178 0.000 1.030 123 N CA 1.771 54.886 53.050 0.108 0.000 0.856 123 N CB -0.617 37.908 38.487 0.064 0.000 1.023 123 N HN 0.571 nan 8.380 nan 0.000 0.424 124 F N 2.232 122.215 119.950 0.054 0.000 2.043 124 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 124 F C 1.765 177.697 175.800 0.221 0.000 1.121 124 F CA 1.967 60.032 58.000 0.107 0.000 1.199 124 F CB -0.317 38.702 39.000 0.032 0.000 0.968 124 F HN -0.017 nan 8.300 nan 0.000 0.478 125 D N -1.477 119.167 120.400 0.407 0.000 2.097 125 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 125 D C 2.293 178.687 176.300 0.157 0.000 0.989 125 D CA 1.654 55.818 54.000 0.274 0.000 0.827 125 D CB -0.691 40.236 40.800 0.213 0.000 0.966 125 D HN 0.415 nan 8.370 nan 0.000 0.456 126 H N 0.570 119.662 119.070 0.038 0.000 2.387 126 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 126 H C 1.968 177.275 175.328 -0.035 0.000 1.099 126 H CA 1.880 57.910 56.048 -0.030 0.000 1.315 126 H CB 0.139 29.884 29.762 -0.029 0.000 1.380 126 H HN 0.212 nan 8.280 nan 0.000 0.513 127 S N -0.116 115.612 115.700 0.047 0.000 2.368 127 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 127 S C 1.246 175.718 174.600 -0.214 0.000 1.029 127 S CA 0.093 58.233 58.200 -0.100 0.000 0.988 127 S CB -0.763 62.337 63.200 -0.167 0.000 0.838 127 S HN 0.183 nan 8.310 nan 0.000 0.462 132 A N 0.467 123.199 122.820 -0.147 0.000 1.903 132 A HA 0.462 4.782 4.320 -0.000 0.000 0.213 132 A C 2.326 179.849 177.584 -0.101 0.000 1.185 132 A CA 1.975 53.922 52.037 -0.150 0.000 0.628 132 A CB -0.909 18.048 19.000 -0.071 0.000 0.830 132 A HN 1.554 nan 8.150 nan 0.000 0.446 133 A N 0.174 122.965 122.820 -0.049 0.000 1.948 133 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 133 A C 1.924 179.522 177.584 0.023 0.000 1.177 133 A CA 2.322 54.382 52.037 0.038 0.000 0.636 133 A CB -0.514 18.594 19.000 0.180 0.000 0.815 133 A HN 0.558 nan 8.150 nan 0.000 0.449 134 E N 0.347 120.527 120.200 -0.034 0.000 2.049 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 134 E C 2.123 178.683 176.600 -0.067 0.000 1.007 134 E CA 1.946 58.314 56.400 -0.053 0.000 0.809 134 E CB -0.303 29.342 29.700 -0.092 0.000 0.749 134 E HN 0.624 nan 8.360 nan 0.000 0.450 135 R N -0.443 119.983 120.500 -0.124 0.000 2.148 135 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 135 R C 2.149 178.415 176.300 -0.058 0.000 1.103 135 R CA 0.971 56.986 56.100 -0.141 0.000 0.983 135 R CB -0.203 29.919 30.300 -0.298 0.000 0.874 135 R HN 0.216 nan 8.270 nan 0.000 0.451 136 A N 0.532 123.347 122.820 -0.008 0.000 2.208 136 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 136 A C 0.749 178.397 177.584 0.107 0.000 1.161 136 A CA 0.178 52.270 52.037 0.092 0.000 0.782 136 A CB 0.129 19.227 19.000 0.165 0.000 0.816 136 A HN 0.178 nan 8.150 nan 0.000 0.477 137 S N -1.268 114.463 115.700 0.052 0.000 3.559 137 S HA -0.152 4.318 4.470 -0.000 0.000 0.369 137 S C -0.014 174.643 174.600 0.094 0.000 0.987 137 S CA 0.615 58.842 58.200 0.046 0.000 1.187 137 S CB -1.899 61.306 63.200 0.009 0.000 0.914 137 S HN 0.531 nan 8.310 nan 0.000 0.480 138 L N 0.869 122.175 121.223 0.139 0.000 2.361 138 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 138 L C 1.419 178.371 176.870 0.137 0.000 1.113 138 L CA -0.186 54.759 54.840 0.175 0.000 0.849 138 L CB 0.555 42.766 42.059 0.252 0.000 1.155 138 L HN 0.211 nan 8.230 nan 0.000 0.452 139 K N 2.743 123.201 120.400 0.097 0.000 1.992 139 K HA 0.028 4.348 4.320 -0.000 0.000 0.210 139 K C 0.494 177.114 176.600 0.033 0.000 1.036 139 K CA 0.969 57.287 56.287 0.053 0.000 0.946 139 K CB -0.011 32.510 32.500 0.036 0.000 0.742 139 K HN 0.410 nan 8.250 nan 0.000 0.442 140 R N 2.610 123.132 120.500 0.037 0.000 3.247 140 R HA 0.068 4.408 4.340 -0.000 0.000 0.212 140 R C -0.333 175.918 176.300 -0.080 0.000 1.604 140 R CA -0.308 55.787 56.100 -0.008 0.000 1.279 140 R CB -0.519 29.787 30.300 0.010 0.000 1.277 140 R HN 0.155 nan 8.270 nan 0.000 0.669 141 N N 2.923 121.536 118.700 -0.145 0.000 2.408 141 N HA 0.083 4.823 4.740 -0.000 0.000 0.257 141 N C -1.445 173.854 175.510 -0.352 0.000 1.064 141 N CA -2.114 50.708 53.050 -0.379 0.000 0.952 141 N CB 1.240 39.579 38.487 -0.245 0.000 1.093 141 N HN 0.170 nan 8.380 nan 0.000 0.490 142 P HA -0.035 nan 4.420 nan 0.000 0.222 142 P C -0.200 176.868 177.300 -0.387 0.000 1.147 142 P CA 0.744 63.600 63.100 -0.407 0.000 0.790 142 P CB 0.064 31.467 31.700 -0.496 0.000 0.780 143 F N 0.470 120.276 119.950 -0.241 0.000 2.411 143 F HA 0.193 4.720 4.527 -0.000 0.000 0.350 143 F C 1.568 177.355 175.800 -0.023 0.000 1.114 143 F CA -0.777 57.174 58.000 -0.082 0.000 1.135 143 F CB 0.057 39.016 39.000 -0.067 0.000 1.120 143 F HN -0.043 nan 8.300 nan 0.000 0.495 144 H N 6.041 125.168 119.070 0.095 0.000 3.140 144 H HA -0.017 4.539 4.556 -0.000 0.000 0.316 144 H C -1.710 173.636 175.328 0.030 0.000 0.986 144 H CA -0.692 55.350 56.048 -0.011 0.000 1.397 144 H CB 1.364 31.061 29.762 -0.108 0.000 1.377 144 H HN 0.348 nan 8.280 nan 0.000 0.585 145 P HA -0.000 nan 4.420 nan 0.000 0.249 145 P C 0.262 177.747 177.300 0.309 0.000 1.229 145 P CA 0.609 63.744 63.100 0.059 0.000 0.788 145 P CB -0.080 31.615 31.700 -0.008 0.000 1.072 146 F N -2.846 117.228 119.950 0.206 0.000 2.764 146 F HA 0.589 5.116 4.527 -0.000 0.000 0.342 146 F C 0.476 176.206 175.800 -0.117 0.000 0.873 146 F CA -0.760 57.262 58.000 0.036 0.000 1.086 146 F CB -0.731 38.310 39.000 0.069 0.000 0.937 146 F HN -0.208 nan 8.300 nan 0.000 0.623 147 A N 2.153 124.834 122.820 -0.233 0.000 2.440 147 A HA 0.582 4.902 4.320 -0.000 0.000 0.251 147 A C 0.253 177.525 177.584 -0.520 0.000 1.089 147 A CA 0.777 52.557 52.037 -0.428 0.000 0.779 147 A CB -0.428 18.007 19.000 -0.942 0.000 1.022 147 A HN 0.675 nan 8.150 nan 0.000 0.492 148 T N -0.535 113.762 114.554 -0.429 0.000 3.041 148 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 148 T C -0.724 173.826 174.700 -0.251 0.000 1.184 148 T CA -0.435 61.419 62.100 -0.410 0.000 1.050 148 T CB 0.374 69.061 68.868 -0.302 0.000 1.159 148 T HN 0.362 nan 8.240 nan 0.000 0.469 149 F N 2.552 122.298 119.950 -0.340 0.000 2.468 149 F HA 0.237 4.764 4.527 -0.000 0.000 0.356 149 F C 0.870 176.526 175.800 -0.240 0.000 1.167 149 F CA -0.875 56.937 58.000 -0.313 0.000 1.135 149 F CB 0.427 39.157 39.000 -0.448 0.000 1.197 149 F HN 0.668 nan 8.300 nan 0.000 0.569 150 D N 2.853 123.269 120.400 0.026 0.000 2.339 150 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 150 D C 1.271 177.536 176.300 -0.059 0.000 1.183 150 D CA -0.272 53.701 54.000 -0.046 0.000 0.859 150 D CB 1.247 42.005 40.800 -0.069 0.000 1.067 150 D HN 0.542 nan 8.370 nan 0.000 0.484 151 T N 1.159 115.685 114.554 -0.046 0.000 3.035 151 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 151 T C 1.797 176.445 174.700 -0.086 0.000 1.109 151 T CA 0.653 62.772 62.100 0.032 0.000 1.119 151 T CB -0.109 68.881 68.868 0.203 0.000 0.900 151 T HN 0.321 nan 8.240 nan 0.000 0.503 152 A N 1.584 124.164 122.820 -0.400 0.000 1.930 152 A HA 0.386 4.706 4.320 -0.000 0.000 0.217 152 A C 2.761 180.242 177.584 -0.172 0.000 1.175 152 A CA 1.565 53.316 52.037 -0.476 0.000 0.627 152 A CB -1.263 17.358 19.000 -0.632 0.000 0.815 152 A HN 0.711 nan 8.150 nan 0.000 0.443 153 A N -0.093 122.648 122.820 -0.132 0.000 1.854 153 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 153 A C 2.133 179.675 177.584 -0.070 0.000 1.192 153 A CA 1.261 53.249 52.037 -0.083 0.000 0.611 153 A CB -0.708 18.250 19.000 -0.069 0.000 0.832 153 A HN 0.436 nan 8.150 nan 0.000 0.442 154 L N -0.409 120.774 121.223 -0.066 0.000 1.976 154 L HA -0.328 4.012 4.340 -0.000 0.000 0.223 154 L C 3.067 179.907 176.870 -0.051 0.000 1.081 154 L CA 1.657 56.456 54.840 -0.069 0.000 0.784 154 L CB -0.738 41.306 42.059 -0.024 0.000 0.896 154 L HN 0.444 nan 8.230 nan 0.000 0.438 155 A N 0.063 122.880 122.820 -0.005 0.000 2.032 155 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 155 A C 2.335 179.912 177.584 -0.012 0.000 1.165 155 A CA 1.789 53.832 52.037 0.010 0.000 0.645 155 A CB -1.258 17.780 19.000 0.064 0.000 0.807 155 A HN 0.549 nan 8.150 nan 0.000 0.453 156 G N 0.030 108.814 108.800 -0.027 0.000 2.453 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 156 G C 1.485 176.363 174.900 -0.037 0.000 1.201 156 G CA 1.214 46.295 45.100 -0.031 0.000 0.784 156 G HN 0.589 nan 8.290 nan 0.000 0.545 157 L N 1.234 122.421 121.223 -0.059 0.000 2.046 157 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 157 L C 2.941 179.769 176.870 -0.070 0.000 1.077 157 L CA 2.385 57.179 54.840 -0.078 0.000 0.747 157 L CB -0.598 41.385 42.059 -0.127 0.000 0.896 157 L HN 0.225 nan 8.230 nan 0.000 0.432 158 A N -1.457 121.321 122.820 -0.069 0.000 2.016 158 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 158 A C 1.887 179.464 177.584 -0.012 0.000 1.162 158 A CA 1.704 53.712 52.037 -0.048 0.000 0.662 158 A CB -0.262 18.708 19.000 -0.051 0.000 0.812 158 A HN 0.501 nan 8.150 nan 0.000 0.450 159 L N -2.886 118.330 121.223 -0.010 0.000 3.500 159 L HA 0.327 4.667 4.340 -0.000 0.000 0.320 159 L C 1.170 178.039 176.870 -0.002 0.000 1.205 159 L CA 0.367 55.207 54.840 0.000 0.000 1.117 159 L CB 0.564 42.624 42.059 0.002 0.000 1.542 159 L HN 0.410 nan 8.230 nan 0.000 0.622 160 G N 0.900 109.696 108.800 -0.007 0.000 2.295 160 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.287 160 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.287 160 G C -0.115 174.782 174.900 -0.005 0.000 1.055 160 G CA 0.154 45.250 45.100 -0.006 0.000 0.922 160 G HN 0.233 nan 8.290 nan 0.000 0.503 161 Q N -1.688 118.110 119.800 -0.003 0.000 2.379 161 Q HA 0.671 5.011 4.340 -0.000 0.000 0.278 161 Q C 0.548 176.555 176.000 0.013 0.000 1.068 161 Q CA -0.217 55.585 55.803 -0.001 0.000 0.816 161 Q CB 1.757 30.491 28.738 -0.008 0.000 1.387 161 Q HN 0.151 nan 8.270 nan 0.000 0.413 162 T N -0.892 113.675 114.554 0.021 0.000 3.028 162 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 162 T C 0.482 175.264 174.700 0.136 0.000 0.979 162 T CA 0.239 62.365 62.100 0.042 0.000 1.004 162 T CB 0.692 69.567 68.868 0.011 0.000 1.120 162 T HN 0.324 nan 8.240 nan 0.000 0.482 163 V N 3.864 123.821 119.914 0.072 0.000 2.555 163 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 163 V C 1.581 177.603 176.094 -0.120 0.000 1.044 163 V CA -0.234 62.089 62.300 0.038 0.000 1.026 163 V CB 0.979 32.780 31.823 -0.037 0.000 0.981 163 V HN 0.256 nan 8.190 nan 0.000 0.480 164 L N 5.184 126.182 121.223 -0.375 0.000 1.990 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 164 L C 2.646 179.066 176.870 -0.751 0.000 1.072 164 L CA 2.720 57.121 54.840 -0.732 0.000 0.755 164 L CB -0.571 40.978 42.059 -0.848 0.000 0.889 164 L HN 0.960 nan 8.230 nan 0.000 0.432 165 S N -0.987 114.140 115.700 -0.955 0.000 2.353 165 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 165 S C 2.053 176.338 174.600 -0.524 0.000 1.035 165 S CA 1.598 59.049 58.200 -1.248 0.000 1.025 165 S CB -0.705 62.048 63.200 -0.745 0.000 0.902 165 S HN 0.502 nan 8.310 nan 0.000 0.440 166 K N 1.766 121.990 120.400 -0.293 0.000 2.148 166 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 166 K C 2.481 179.012 176.600 -0.115 0.000 1.050 166 K CA 0.996 57.196 56.287 -0.145 0.000 0.942 166 K CB -0.566 31.883 32.500 -0.085 0.000 0.724 166 K HN 0.509 nan 8.250 nan 0.000 0.446 167 A N 0.714 123.453 122.820 -0.135 0.000 1.877 167 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 167 A C 2.336 179.882 177.584 -0.063 0.000 1.186 167 A CA 1.520 53.517 52.037 -0.068 0.000 0.620 167 A CB -1.061 17.925 19.000 -0.024 0.000 0.822 167 A HN 0.417 nan 8.150 nan 0.000 0.443 168 C N -0.975 118.255 119.300 -0.116 0.000 2.436 168 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 168 C C 2.955 177.949 174.990 0.007 0.000 1.241 168 C CA 1.329 60.328 59.018 -0.032 0.000 1.721 168 C CB -1.431 26.322 27.740 0.022 0.000 2.043 168 C HN 0.698 nan 8.230 nan 0.000 0.472 169 Q N -0.460 119.334 119.800 -0.009 0.000 2.135 169 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 169 Q C 2.154 178.159 176.000 0.008 0.000 0.981 169 Q CA 2.006 57.821 55.803 0.020 0.000 0.856 169 Q CB -0.366 28.382 28.738 0.015 0.000 0.902 169 Q HN 0.640 nan 8.270 nan 0.000 0.425 170 T N 0.422 114.972 114.554 -0.007 0.000 2.904 170 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 170 T C 1.560 176.264 174.700 0.006 0.000 1.059 170 T CA 1.026 63.125 62.100 -0.001 0.000 1.137 170 T CB -0.112 68.752 68.868 -0.007 0.000 0.879 170 T HN 0.343 nan 8.240 nan 0.000 0.467 171 A N 0.754 123.578 122.820 0.007 0.000 2.258 171 A HA 0.519 4.839 4.320 -0.000 0.000 0.206 171 A C 1.332 178.925 177.584 0.015 0.000 1.222 171 A CA 0.594 52.639 52.037 0.013 0.000 0.822 171 A CB -1.238 17.772 19.000 0.016 0.000 0.804 171 A HN 0.717 nan 8.150 nan 0.000 0.483 175 F N 1.577 121.560 119.950 0.055 0.000 2.630 175 F HA 0.239 4.766 4.527 -0.000 0.000 0.325 175 F C -1.410 174.445 175.800 0.092 0.000 1.184 175 F CA -0.600 57.465 58.000 0.109 0.000 1.011 175 F CB 1.475 40.511 39.000 0.060 0.000 1.268 175 F HN 0.005 nan 8.300 nan 0.000 0.480 176 D N 3.404 123.717 120.400 -0.146 0.000 2.373 176 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 176 D C 0.887 177.051 176.300 -0.227 0.000 1.091 176 D CA 0.261 54.184 54.000 -0.129 0.000 0.840 176 D CB 1.941 42.641 40.800 -0.167 0.000 1.060 176 D HN 0.648 nan 8.370 nan 0.000 0.502 177 S N 2.056 117.774 115.700 0.030 0.000 2.368 177 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 177 S C 1.994 176.540 174.600 -0.091 0.000 1.029 177 S CA 1.809 60.046 58.200 0.063 0.000 0.988 177 S CB -0.712 62.550 63.200 0.103 0.000 0.838 177 S HN 0.607 nan 8.310 nan 0.000 0.462 178 T N -1.146 113.339 114.554 -0.115 0.000 2.869 178 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 178 T C 1.599 176.160 174.700 -0.231 0.000 1.082 178 T CA 1.668 63.683 62.100 -0.142 0.000 1.123 178 T CB -0.580 68.220 68.868 -0.114 0.000 0.856 178 T HN 0.407 nan 8.240 nan 0.000 0.499 179 Q N -0.187 119.362 119.800 -0.419 0.000 2.246 179 Q HA 0.612 4.952 4.340 -0.000 0.000 0.202 179 Q C 1.963 177.573 176.000 -0.650 0.000 0.883 179 Q CA 0.415 55.830 55.803 -0.646 0.000 0.952 179 Q CB -0.313 27.733 28.738 -1.153 0.000 1.078 179 Q HN 0.695 nan 8.270 nan 0.000 0.493 180 A N -0.476 122.113 122.820 -0.386 0.000 2.015 180 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 180 A C 0.813 178.180 177.584 -0.363 0.000 1.163 180 A CA 1.023 52.870 52.037 -0.316 0.000 0.646 180 A CB -0.183 18.673 19.000 -0.240 0.000 0.806 180 A HN 0.412 nan 8.150 nan 0.000 0.448 181 H N -0.587 118.456 119.070 -0.045 0.000 2.481 181 H HA 0.252 4.808 4.556 -0.000 0.000 0.273 181 H C -0.305 175.042 175.328 0.031 0.000 1.145 181 H CA 0.213 56.279 56.048 0.031 0.000 0.964 181 H CB 0.178 29.975 29.762 0.057 0.000 1.722 181 H HN 0.360 nan 8.280 nan 0.000 0.573 182 S N 0.571 116.308 115.700 0.062 0.000 2.457 182 S HA 0.404 4.874 4.470 -0.000 0.000 0.289 182 S C 1.417 176.059 174.600 0.070 0.000 1.163 182 S CA -0.155 58.083 58.200 0.063 0.000 1.078 182 S CB 1.229 64.440 63.200 0.019 0.000 0.987 182 S HN 0.450 nan 8.310 nan 0.000 0.482 183 A N 5.089 127.950 122.820 0.069 0.000 1.940 183 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 183 A C 1.948 179.539 177.584 0.012 0.000 1.176 183 A CA 1.531 53.609 52.037 0.069 0.000 0.631 183 A CB -0.819 18.239 19.000 0.097 0.000 0.814 183 A HN 0.873 nan 8.150 nan 0.000 0.446 184 L N -1.707 119.441 121.223 -0.124 0.000 2.046 184 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 184 L C 2.233 179.040 176.870 -0.106 0.000 1.077 184 L CA 2.255 56.947 54.840 -0.247 0.000 0.747 184 L CB -1.036 40.643 42.059 -0.633 0.000 0.896 184 L HN 0.526 nan 8.230 nan 0.000 0.432 185 Y N 0.430 120.631 120.300 -0.165 0.000 2.089 185 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 185 Y C 2.386 178.215 175.900 -0.118 0.000 1.139 185 Y CA 2.153 60.158 58.100 -0.159 0.000 1.123 185 Y CB -0.252 38.093 38.460 -0.192 0.000 0.980 185 Y HN 0.300 nan 8.280 nan 0.000 0.493 186 D N -0.770 119.719 120.400 0.148 0.000 2.158 186 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 186 D C 2.008 178.329 176.300 0.036 0.000 0.995 186 D CA 2.095 56.167 54.000 0.120 0.000 0.846 186 D CB -0.414 40.459 40.800 0.122 0.000 0.941 186 D HN 0.430 nan 8.370 nan 0.000 0.456 187 T N 0.963 115.522 114.554 0.009 0.000 2.737 187 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 187 T C 1.768 176.453 174.700 -0.026 0.000 1.038 187 T CA 0.945 63.048 62.100 0.005 0.000 1.144 187 T CB -0.057 68.816 68.868 0.009 0.000 0.866 187 T HN 0.136 nan 8.240 nan 0.000 0.434 188 E N 1.429 121.575 120.200 -0.091 0.000 2.077 188 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 188 E C 2.429 178.959 176.600 -0.117 0.000 0.989 188 E CA 0.935 57.263 56.400 -0.120 0.000 0.800 188 E CB -0.041 29.541 29.700 -0.197 0.000 0.746 188 E HN 0.283 nan 8.360 nan 0.000 0.452 189 R N -0.070 120.329 120.500 -0.168 0.000 2.083 189 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 189 R C 2.474 178.793 176.300 0.032 0.000 1.137 189 R CA 1.740 57.803 56.100 -0.063 0.000 0.951 189 R CB -1.346 28.981 30.300 0.046 0.000 0.851 189 R HN 0.230 nan 8.270 nan 0.000 0.434 190 T N 1.668 116.249 114.554 0.044 0.000 2.720 190 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 190 T C 1.992 176.761 174.700 0.115 0.000 1.037 190 T CA 1.660 63.808 62.100 0.081 0.000 1.144 190 T CB -0.340 68.572 68.868 0.073 0.000 0.864 190 T HN 0.409 nan 8.240 nan 0.000 0.444 191 A N 1.221 124.088 122.820 0.078 0.000 1.859 191 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 191 A C 2.623 180.292 177.584 0.141 0.000 1.198 191 A CA 1.969 54.073 52.037 0.112 0.000 0.629 191 A CB -1.260 17.775 19.000 0.058 0.000 0.830 191 A HN 0.339 nan 8.150 nan 0.000 0.446 192 V N -0.098 119.860 119.914 0.072 0.000 2.255 192 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 192 V C 2.543 178.682 176.094 0.076 0.000 1.051 192 V CA 2.143 64.477 62.300 0.056 0.000 1.018 192 V CB -1.011 30.819 31.823 0.011 0.000 0.641 192 V HN 0.630 nan 8.190 nan 0.000 0.445 193 L N -0.107 121.169 121.223 0.088 0.000 2.012 193 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 193 L C 2.196 179.138 176.870 0.121 0.000 1.073 193 L CA 2.245 57.139 54.840 0.090 0.000 0.748 193 L CB -0.937 41.174 42.059 0.087 0.000 0.891 193 L HN 0.347 nan 8.230 nan 0.000 0.431 194 F N -0.227 119.738 119.950 0.025 0.000 2.102 194 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 194 F C 2.479 178.299 175.800 0.033 0.000 1.105 194 F CA 1.853 59.863 58.000 0.017 0.000 1.239 194 F CB -0.961 38.049 39.000 0.017 0.000 0.991 194 F HN 0.220 nan 8.300 nan 0.000 0.474 195 C N 0.594 119.895 119.300 0.002 0.000 2.393 195 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 195 C C 2.734 177.676 174.990 -0.080 0.000 1.215 195 C CA 1.612 60.586 59.018 -0.074 0.000 1.743 195 C CB -1.231 26.545 27.740 0.060 0.000 2.044 195 C HN 0.638 nan 8.230 nan 0.000 0.464 196 E N 1.157 121.345 120.200 -0.020 0.000 2.097 196 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 196 E C 1.666 178.255 176.600 -0.020 0.000 1.000 196 E CA 1.654 58.053 56.400 -0.002 0.000 0.804 196 E CB -0.522 29.185 29.700 0.012 0.000 0.740 196 E HN 0.650 nan 8.360 nan 0.000 0.454 197 I N -0.441 120.082 120.570 -0.079 0.000 2.179 197 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 197 I C 2.329 178.383 176.117 -0.105 0.000 1.088 197 I CA 1.080 62.325 61.300 -0.093 0.000 1.357 197 I CB -0.339 37.584 38.000 -0.128 0.000 1.051 197 I HN 0.030 nan 8.210 nan 0.000 0.409 198 V N 1.181 120.933 119.914 -0.270 0.000 2.332 198 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 198 V C 2.167 178.262 176.094 0.001 0.000 1.055 198 V CA 1.959 64.135 62.300 -0.207 0.000 1.038 198 V CB -0.928 30.666 31.823 -0.382 0.000 0.651 198 V HN 0.456 nan 8.190 nan 0.000 0.450 199 N N 0.339 119.073 118.700 0.057 0.000 2.106 199 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 199 N C 2.018 177.697 175.510 0.282 0.000 1.029 199 N CA 1.525 54.727 53.050 0.253 0.000 0.848 199 N CB -0.455 38.232 38.487 0.333 0.000 1.007 199 N HN 0.473 nan 8.380 nan 0.000 0.423 200 R N 0.286 120.902 120.500 0.193 0.000 2.105 200 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 200 R C 2.208 178.662 176.300 0.256 0.000 1.135 200 R CA 1.057 57.272 56.100 0.191 0.000 0.967 200 R CB -0.400 29.980 30.300 0.133 0.000 0.861 200 R HN 0.435 nan 8.270 nan 0.000 0.442 201 W N 1.842 123.159 121.300 0.028 0.000 2.335 201 W HA -0.274 4.386 4.660 -0.000 0.000 0.311 201 W C 1.933 178.493 176.519 0.068 0.000 1.213 201 W CA 1.594 58.959 57.345 0.032 0.000 1.274 201 W CB -0.116 29.340 29.460 -0.007 0.000 1.148 201 W HN 0.134 nan 8.180 nan 0.000 0.498 202 K N 0.595 121.027 120.400 0.053 0.000 2.009 202 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 202 K C 2.221 178.814 176.600 -0.013 0.000 1.049 202 K CA 1.874 58.114 56.287 -0.079 0.000 0.929 202 K CB -0.355 32.023 32.500 -0.204 0.000 0.714 202 K HN 0.046 nan 8.250 nan 0.000 0.440 203 R N 0.483 121.089 120.500 0.177 0.000 2.094 203 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 203 R C 1.990 178.331 176.300 0.068 0.000 1.137 203 R CA 1.789 58.009 56.100 0.200 0.000 0.943 203 R CB -0.441 29.995 30.300 0.227 0.000 0.850 203 R HN 0.242 nan 8.270 nan 0.000 0.433 204 L N 0.655 121.899 121.223 0.036 0.000 2.762 204 L HA 0.143 4.483 4.340 -0.000 0.000 0.250 204 L C 0.735 177.529 176.870 -0.127 0.000 1.160 204 L CA 0.213 55.045 54.840 -0.013 0.000 0.951 204 L CB -0.790 41.294 42.059 0.041 0.000 1.148 204 L HN 0.377 nan 8.230 nan 0.000 0.424 205 G N 0.780 109.489 108.800 -0.153 0.000 2.372 205 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.297 205 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.297 205 G C 0.742 175.403 174.900 -0.399 0.000 1.005 205 G CA 0.291 45.261 45.100 -0.217 0.000 1.173 205 G HN 0.589 nan 8.290 nan 0.000 0.511 206 G N -1.153 107.218 108.800 -0.716 0.000 2.784 206 G HA2 0.331 4.291 3.960 -0.000 0.000 0.208 206 G HA3 0.331 4.291 3.960 -0.000 0.000 0.208 206 G C 0.499 174.873 174.900 -0.876 0.000 1.120 206 G CA 0.301 44.599 45.100 -1.337 0.000 0.774 206 G HN 0.608 nan 8.290 nan 0.000 0.528 207 W N 1.661 122.505 121.300 -0.760 0.000 2.839 207 W HA 0.504 5.164 4.660 0.000 0.000 0.334 207 W C -2.644 173.689 176.519 -0.310 0.000 1.064 207 W CA -1.873 55.225 57.345 -0.411 0.000 1.236 207 W CB 2.366 31.643 29.460 -0.305 0.000 1.405 207 W HN -0.060 nan 8.180 nan 0.000 0.478 208 P HA 0.392 nan 4.420 nan 0.000 0.337 208 P C -0.706 176.187 177.300 -0.678 0.000 1.340 208 P CA -0.041 62.323 63.100 -1.228 0.000 0.764 208 P CB 0.945 32.082 31.700 -0.938 0.000 1.718 209 L N 0.000 120.870 121.223 -0.588 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 54.636 54.840 -0.340 0.000 0.813 209 L CB 0.000 41.887 42.059 -0.287 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502