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 1ofp_1_C DATA FIRST_RESID 21 DATA SEQUENCE EDVRILGYDP LASPALLQVQ IPATPTSLET AKRGRREAID IITGKDDRVL DATA SEQUENCE VIVGPCSIHD LEAAQEYALR LKKLSDELKG DLSIIMRAYL EXXXXXXXWK DATA SEQUENCE GLINDPDVNN TFNINKGLQS ARQLFVNLTN IGLPIGSEML DTISPQYLAD DATA SEQUENCE LVSFGAIGAR TTESQLHREL ASGLSFPVGF KNXXXXXLNV AVDACQAAAH DATA SEQUENCE SHHFMGVTKH GVAAITTTKG NEHCFVILRG XXXXTNYDAK SVAEAKAQLP DATA SEQUENCE AGSNGLMIDY SXXXXXXXFR NQPKVNDVVC EQIANGENAI TGVMIESNIN DATA SEQUENCE EGNQGIXXXX XXXXKYGVSI TDACIGWETT EDVLRKLAAA VRQRREVNKK 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.613 176.600 0.021 0.000 1.382 21 E CA 0.000 56.409 56.400 0.016 0.000 0.976 21 E CB 0.000 29.711 29.700 0.019 0.000 0.812 22 D N 1.113 121.526 120.400 0.022 0.000 2.946 22 D HA -0.221 4.419 4.640 0.000 0.000 0.202 22 D C 0.889 177.184 176.300 -0.008 0.000 1.068 22 D CA 1.228 55.237 54.000 0.015 0.000 1.011 22 D CB -1.993 38.834 40.800 0.045 0.000 1.105 22 D HN 0.322 nan 8.370 nan 0.000 0.425 23 V N -0.414 119.495 119.914 -0.007 0.000 2.688 23 V HA -0.128 3.992 4.120 0.000 0.000 0.256 23 V C 2.053 178.130 176.094 -0.029 0.000 1.084 23 V CA 2.630 64.921 62.300 -0.015 0.000 1.103 23 V CB -0.335 31.482 31.823 -0.010 0.000 0.688 23 V HN 0.765 nan 8.190 nan 0.000 0.480 24 R N -0.526 119.953 120.500 -0.034 0.000 2.586 24 R HA 0.309 4.649 4.340 0.000 0.000 0.336 24 R C -0.446 175.807 176.300 -0.078 0.000 1.060 24 R CA -0.248 55.823 56.100 -0.049 0.000 1.079 24 R CB 0.489 30.765 30.300 -0.040 0.000 1.317 24 R HN 0.280 nan 8.270 nan 0.000 0.568 25 I N 2.192 122.704 120.570 -0.096 0.000 2.306 25 I HA 0.079 4.249 4.170 0.000 0.000 0.288 25 I C 1.485 177.491 176.117 -0.186 0.000 1.036 25 I CA -0.200 60.992 61.300 -0.179 0.000 1.221 25 I CB 1.101 38.974 38.000 -0.210 0.000 1.385 25 I HN 0.125 nan 8.210 nan 0.000 0.472 26 L N 5.288 126.404 121.223 -0.178 0.000 1.994 26 L HA 0.030 4.370 4.340 0.000 0.000 0.208 26 L C 1.247 178.011 176.870 -0.176 0.000 1.071 26 L CA 1.133 55.888 54.840 -0.142 0.000 0.745 26 L CB -0.281 41.708 42.059 -0.117 0.000 0.892 26 L HN 0.770 nan 8.230 nan 0.000 0.431 27 G N -2.971 105.667 108.800 -0.270 0.000 2.490 27 G HA2 0.411 4.371 3.960 0.000 0.000 0.308 27 G HA3 0.411 4.371 3.960 0.000 0.000 0.308 27 G C -2.168 172.421 174.900 -0.518 0.000 1.286 27 G CA -0.624 44.272 45.100 -0.339 0.000 0.825 27 G HN -0.117 nan 8.290 nan 0.000 0.479 28 Y N 0.179 120.473 120.300 -0.009 0.000 2.409 28 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 28 Y C -0.580 175.318 175.900 -0.003 0.000 0.973 28 Y CA -0.734 57.362 58.100 -0.007 0.000 1.064 28 Y CB 2.555 41.013 38.460 -0.004 0.000 1.207 28 Y HN 0.275 nan 8.280 nan 0.000 0.452 29 D N 3.284 123.782 120.400 0.163 0.000 2.340 29 D HA 0.381 5.021 4.640 0.000 0.000 0.240 29 D C -2.391 173.964 176.300 0.092 0.000 1.001 29 D CA -1.444 52.615 54.000 0.099 0.000 0.888 29 D CB 1.497 42.333 40.800 0.060 0.000 1.310 29 D HN 0.291 nan 8.370 nan 0.000 0.474 30 P HA 0.292 nan 4.420 nan 0.000 0.275 30 P C -0.984 176.343 177.300 0.044 0.000 1.228 30 P CA -0.593 62.534 63.100 0.045 0.000 0.786 30 P CB 0.884 32.602 31.700 0.030 0.000 0.927 31 L N 1.939 123.190 121.223 0.046 0.000 2.385 31 L HA 0.652 4.992 4.340 0.000 0.000 0.273 31 L C -0.390 176.526 176.870 0.076 0.000 0.990 31 L CA -0.912 53.963 54.840 0.058 0.000 0.821 31 L CB 1.608 43.713 42.059 0.076 0.000 1.279 31 L HN 0.571 nan 8.230 nan 0.000 0.412 32 A N 3.100 125.973 122.820 0.088 0.000 2.462 32 A HA 0.528 4.848 4.320 0.000 0.000 0.243 32 A C 0.430 178.124 177.584 0.182 0.000 1.076 32 A CA 0.311 52.408 52.037 0.100 0.000 0.773 32 A CB -0.110 18.948 19.000 0.096 0.000 1.010 32 A HN 0.979 nan 8.150 nan 0.000 0.493 33 S N 2.386 118.127 115.700 0.068 0.000 2.593 33 S HA 0.305 4.775 4.470 0.000 0.000 0.269 33 S C -1.854 172.673 174.600 -0.121 0.000 1.334 33 S CA -0.644 57.545 58.200 -0.018 0.000 1.015 33 S CB 0.451 63.591 63.200 -0.100 0.000 0.912 33 S HN 0.442 nan 8.310 nan 0.000 0.541 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 1.661 178.853 177.300 -0.180 0.000 1.157 34 P CA 2.321 65.048 63.100 -0.621 0.000 0.880 34 P CB -0.265 31.062 31.700 -0.622 0.000 0.791 35 A N -1.001 121.761 122.820 -0.096 0.000 1.877 35 A HA -0.202 4.118 4.320 0.000 0.000 0.216 35 A C 2.162 179.744 177.584 -0.003 0.000 1.186 35 A CA 1.593 53.631 52.037 0.001 0.000 0.620 35 A CB -1.715 17.375 19.000 0.149 0.000 0.822 35 A HN 0.137 nan 8.150 nan 0.000 0.443 36 L N -0.351 120.854 121.223 -0.030 0.000 1.990 36 L HA -0.159 4.181 4.340 0.000 0.000 0.213 36 L C 2.310 179.197 176.870 0.028 0.000 1.072 36 L CA 1.778 56.612 54.840 -0.009 0.000 0.755 36 L CB -0.501 41.545 42.059 -0.022 0.000 0.889 36 L HN 0.405 nan 8.230 nan 0.000 0.432 37 L N -1.126 120.134 121.223 0.061 0.000 2.093 37 L HA -0.233 4.107 4.340 0.000 0.000 0.208 37 L C 2.563 179.474 176.870 0.068 0.000 1.085 37 L CA 1.506 56.403 54.840 0.094 0.000 0.755 37 L CB -0.411 41.776 42.059 0.213 0.000 0.904 37 L HN 0.489 nan 8.230 nan 0.000 0.435 38 Q N -1.187 118.642 119.800 0.048 0.000 2.181 38 Q HA -0.189 4.152 4.340 0.000 0.000 0.205 38 Q C 2.163 178.185 176.000 0.037 0.000 0.980 38 Q CA 1.345 57.173 55.803 0.042 0.000 0.862 38 Q CB -0.000 28.756 28.738 0.030 0.000 0.905 38 Q HN 0.354 nan 8.270 nan 0.000 0.429 39 V N 0.440 120.372 119.914 0.031 0.000 2.379 39 V HA -0.230 3.890 4.120 0.000 0.000 0.245 39 V C 2.004 178.114 176.094 0.027 0.000 1.044 39 V CA 1.646 63.962 62.300 0.027 0.000 1.036 39 V CB -0.358 31.478 31.823 0.022 0.000 0.664 39 V HN 0.359 nan 8.190 nan 0.000 0.453 40 Q N -0.779 119.038 119.800 0.029 0.000 2.172 40 Q HA 0.081 4.421 4.340 0.000 0.000 0.200 40 Q C 0.389 176.405 176.000 0.028 0.000 0.964 40 Q CA 0.994 56.812 55.803 0.026 0.000 0.855 40 Q CB 0.260 29.015 28.738 0.028 0.000 0.918 40 Q HN 0.506 nan 8.270 nan 0.000 0.444 41 I N 1.749 122.340 120.570 0.034 0.000 2.698 41 I HA 0.231 4.401 4.170 0.000 0.000 0.276 41 I C -2.469 173.673 176.117 0.041 0.000 1.166 41 I CA -2.087 59.234 61.300 0.035 0.000 1.101 41 I CB 1.649 39.670 38.000 0.035 0.000 1.305 41 I HN -0.113 nan 8.210 nan 0.000 0.526 42 P HA 0.322 nan 4.420 nan 0.000 0.281 42 P C -0.389 176.938 177.300 0.043 0.000 1.249 42 P CA -0.382 62.741 63.100 0.038 0.000 0.810 42 P CB 1.184 32.902 31.700 0.031 0.000 1.008 43 A N 2.162 125.011 122.820 0.048 0.000 2.371 43 A HA 0.518 4.838 4.320 0.000 0.000 0.257 43 A C 0.725 178.333 177.584 0.040 0.000 1.089 43 A CA -0.055 52.013 52.037 0.051 0.000 0.794 43 A CB -0.519 18.515 19.000 0.056 0.000 1.029 43 A HN 0.645 nan 8.150 nan 0.000 0.488 44 T N -0.022 114.554 114.554 0.037 0.000 2.847 44 T HA 0.446 4.796 4.350 0.000 0.000 0.279 44 T C -2.011 172.705 174.700 0.028 0.000 0.984 44 T CA -1.390 60.727 62.100 0.029 0.000 0.988 44 T CB 0.647 69.530 68.868 0.026 0.000 1.040 44 T HN 0.310 nan 8.240 nan 0.000 0.528 45 P HA -0.037 nan 4.420 nan 0.000 0.218 45 P C 1.549 178.861 177.300 0.021 0.000 1.148 45 P CA 1.010 64.123 63.100 0.022 0.000 0.822 45 P CB -0.220 31.490 31.700 0.018 0.000 0.784 46 T N -1.317 113.249 114.554 0.019 0.000 2.777 46 T HA -0.094 4.256 4.350 0.000 0.000 0.266 46 T C 2.000 176.711 174.700 0.020 0.000 1.040 46 T CA 1.534 63.645 62.100 0.017 0.000 1.141 46 T CB -0.809 68.067 68.868 0.015 0.000 0.868 46 T HN 0.081 nan 8.240 nan 0.000 0.444 47 S N 1.034 116.749 115.700 0.025 0.000 2.356 47 S HA -0.026 4.444 4.470 0.000 0.000 0.223 47 S C 1.867 176.485 174.600 0.030 0.000 1.032 47 S CA 0.801 59.019 58.200 0.030 0.000 1.005 47 S CB -0.330 62.896 63.200 0.043 0.000 0.867 47 S HN 0.160 nan 8.310 nan 0.000 0.449 48 L N 1.722 122.965 121.223 0.033 0.000 2.179 48 L HA 0.066 4.406 4.340 0.000 0.000 0.208 48 L C 2.793 179.682 176.870 0.031 0.000 1.096 48 L CA 1.944 56.806 54.840 0.036 0.000 0.779 48 L CB -1.498 40.584 42.059 0.037 0.000 0.922 48 L HN 0.462 nan 8.230 nan 0.000 0.443 49 E N -1.191 119.024 120.200 0.024 0.000 2.072 49 E HA -0.175 4.175 4.350 0.000 0.000 0.190 49 E C 2.119 178.729 176.600 0.017 0.000 0.982 49 E CA 1.618 58.031 56.400 0.021 0.000 0.803 49 E CB -1.334 28.376 29.700 0.016 0.000 0.755 49 E HN 0.497 nan 8.360 nan 0.000 0.453 50 T N 0.494 115.056 114.554 0.013 0.000 2.665 50 T HA -0.076 4.274 4.350 0.000 0.000 0.268 50 T C 2.347 177.049 174.700 0.003 0.000 1.035 50 T CA 2.034 64.137 62.100 0.005 0.000 1.151 50 T CB -0.504 68.365 68.868 0.002 0.000 0.862 50 T HN 0.612 nan 8.240 nan 0.000 0.438 51 A N 1.399 124.224 122.820 0.008 0.000 1.898 51 A HA -0.092 4.228 4.320 0.000 0.000 0.216 51 A C 2.263 179.863 177.584 0.027 0.000 1.181 51 A CA 1.622 53.663 52.037 0.005 0.000 0.620 51 A CB -0.504 18.504 19.000 0.012 0.000 0.819 51 A HN 0.378 nan 8.150 nan 0.000 0.442 52 K N -0.252 120.170 120.400 0.037 0.000 2.032 52 K HA -0.211 4.110 4.320 0.000 0.000 0.209 52 K C 2.368 178.988 176.600 0.032 0.000 1.048 52 K CA 1.792 58.106 56.287 0.044 0.000 0.927 52 K CB -0.237 32.286 32.500 0.040 0.000 0.712 52 K HN 0.498 nan 8.250 nan 0.000 0.441 53 R N -0.251 120.261 120.500 0.020 0.000 2.066 53 R HA -0.095 4.245 4.340 0.000 0.000 0.232 53 R C 2.284 178.589 176.300 0.008 0.000 1.131 53 R CA 1.757 57.864 56.100 0.012 0.000 0.955 53 R CB -0.617 29.686 30.300 0.006 0.000 0.851 53 R HN 0.303 nan 8.270 nan 0.000 0.432 54 G N 0.356 109.160 108.800 0.006 0.000 2.432 54 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 54 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 54 G C 1.407 176.320 174.900 0.021 0.000 1.135 54 G CA 0.505 45.606 45.100 0.001 0.000 0.767 54 G HN 0.311 nan 8.290 nan 0.000 0.550 55 R N -0.115 120.410 120.500 0.041 0.000 2.081 55 R HA 0.039 4.379 4.340 0.000 0.000 0.235 55 R C 2.822 179.136 176.300 0.023 0.000 1.131 55 R CA 1.099 57.240 56.100 0.068 0.000 0.960 55 R CB -0.237 30.127 30.300 0.106 0.000 0.856 55 R HN 0.259 nan 8.270 nan 0.000 0.436 56 R N 0.531 121.038 120.500 0.012 0.000 2.092 56 R HA -0.119 4.221 4.340 0.000 0.000 0.231 56 R C 2.097 178.380 176.300 -0.028 0.000 1.119 56 R CA 1.362 57.455 56.100 -0.011 0.000 0.970 56 R CB -0.115 30.186 30.300 0.003 0.000 0.864 56 R HN 0.373 nan 8.270 nan 0.000 0.440 57 E N 0.527 120.715 120.200 -0.020 0.000 2.072 57 E HA -0.139 4.211 4.350 0.000 0.000 0.191 57 E C 2.070 178.642 176.600 -0.046 0.000 0.985 57 E CA 1.010 57.391 56.400 -0.031 0.000 0.801 57 E CB -0.078 29.606 29.700 -0.026 0.000 0.750 57 E HN 0.336 nan 8.360 nan 0.000 0.452 58 A N 1.212 124.011 122.820 -0.036 0.000 1.940 58 A HA -0.187 4.133 4.320 0.000 0.000 0.219 58 A C 2.154 179.685 177.584 -0.090 0.000 1.176 58 A CA 1.124 53.134 52.037 -0.045 0.000 0.631 58 A CB -0.546 18.478 19.000 0.041 0.000 0.814 58 A HN 0.142 nan 8.150 nan 0.000 0.446 59 I N -0.364 120.131 120.570 -0.123 0.000 2.202 59 I HA -0.212 3.958 4.170 0.000 0.000 0.242 59 I C 1.900 177.929 176.117 -0.147 0.000 1.091 59 I CA 1.427 62.574 61.300 -0.254 0.000 1.368 59 I CB -0.383 37.372 38.000 -0.409 0.000 1.058 59 I HN 0.224 nan 8.210 nan 0.000 0.410 60 D N 0.934 121.278 120.400 -0.094 0.000 2.123 60 D HA -0.161 4.479 4.640 0.000 0.000 0.196 60 D C 2.198 178.466 176.300 -0.054 0.000 0.992 60 D CA 1.430 55.398 54.000 -0.054 0.000 0.833 60 D CB -0.194 40.583 40.800 -0.039 0.000 0.954 60 D HN 0.325 nan 8.370 nan 0.000 0.455 61 I N 0.904 121.431 120.570 -0.072 0.000 2.202 61 I HA -0.190 3.980 4.170 0.000 0.000 0.242 61 I C 2.412 178.469 176.117 -0.100 0.000 1.091 61 I CA 0.812 62.063 61.300 -0.081 0.000 1.368 61 I CB -0.336 37.607 38.000 -0.095 0.000 1.058 61 I HN 0.034 nan 8.210 nan 0.000 0.410 62 I N -1.123 119.364 120.570 -0.139 0.000 2.928 62 I HA -0.089 4.081 4.170 0.000 0.000 0.266 62 I C 1.856 177.941 176.117 -0.053 0.000 1.234 62 I CA 1.264 62.465 61.300 -0.166 0.000 1.483 62 I CB -0.673 37.138 38.000 -0.315 0.000 1.097 62 I HN 0.165 nan 8.210 nan 0.000 0.455 63 T N -1.956 112.585 114.554 -0.021 0.000 3.163 63 T HA 0.446 4.796 4.350 0.000 0.000 0.252 63 T C 1.454 176.165 174.700 0.018 0.000 1.056 63 T CA 0.128 62.249 62.100 0.034 0.000 0.947 63 T CB -0.039 68.873 68.868 0.072 0.000 1.016 63 T HN 0.650 nan 8.240 nan 0.000 0.554 64 G N 2.223 111.020 108.800 -0.005 0.000 2.225 64 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 64 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 64 G C 0.751 175.650 174.900 -0.001 0.000 1.024 64 G CA 0.677 45.775 45.100 -0.004 0.000 0.784 64 G HN 0.593 nan 8.290 nan 0.000 0.507 65 K N -0.693 119.705 120.400 -0.004 0.000 2.305 65 K HA 0.089 4.410 4.320 0.000 0.000 0.199 65 K C 0.619 177.215 176.600 -0.008 0.000 1.047 65 K CA 0.838 57.124 56.287 -0.002 0.000 0.976 65 K CB 0.273 32.773 32.500 -0.001 0.000 0.765 65 K HN 0.438 nan 8.250 nan 0.000 0.474 66 D N 0.512 120.902 120.400 -0.016 0.000 2.646 66 D HA 0.011 4.651 4.640 0.000 0.000 0.245 66 D C -0.447 175.841 176.300 -0.021 0.000 1.099 66 D CA -0.750 53.239 54.000 -0.018 0.000 0.849 66 D CB 1.547 42.332 40.800 -0.024 0.000 1.448 66 D HN -0.027 nan 8.370 nan 0.000 0.489 67 D N 1.905 122.295 120.400 -0.017 0.000 2.339 67 D HA 0.013 4.653 4.640 0.000 0.000 0.217 67 D C 0.214 176.502 176.300 -0.020 0.000 1.050 67 D CA -0.101 53.889 54.000 -0.016 0.000 0.856 67 D CB -0.034 40.760 40.800 -0.010 0.000 0.922 67 D HN 0.196 nan 8.370 nan 0.000 0.518 68 R N 0.028 120.513 120.500 -0.026 0.000 2.707 68 R HA 0.407 4.747 4.340 0.000 0.000 0.270 68 R C -0.197 176.079 176.300 -0.041 0.000 1.083 68 R CA -0.602 55.479 56.100 -0.032 0.000 1.182 68 R CB 1.065 31.345 30.300 -0.035 0.000 1.084 68 R HN -0.075 nan 8.270 nan 0.000 0.528 69 V N 2.844 122.732 119.914 -0.043 0.000 2.509 69 V HA 0.109 4.229 4.120 0.000 0.000 0.284 69 V C -0.127 175.919 176.094 -0.080 0.000 1.047 69 V CA -0.677 61.589 62.300 -0.056 0.000 0.952 69 V CB 1.440 33.237 31.823 -0.044 0.000 0.988 69 V HN 0.413 nan 8.190 nan 0.000 0.469 70 L N 6.411 127.571 121.223 -0.105 0.000 2.319 70 L HA 0.518 4.858 4.340 0.000 0.000 0.280 70 L C -0.267 176.510 176.870 -0.155 0.000 1.099 70 L CA 0.500 55.259 54.840 -0.135 0.000 0.828 70 L CB 1.361 43.317 42.059 -0.171 0.000 1.150 70 L HN 0.492 nan 8.230 nan 0.000 0.442 71 V N 7.259 127.078 119.914 -0.158 0.000 2.443 71 V HA 0.506 4.626 4.120 0.000 0.000 0.293 71 V C -0.657 175.315 176.094 -0.203 0.000 1.021 71 V CA -0.648 61.545 62.300 -0.179 0.000 0.848 71 V CB 1.581 33.321 31.823 -0.138 0.000 0.998 71 V HN 0.591 nan 8.190 nan 0.000 0.424 72 I N 7.564 127.979 120.570 -0.257 0.000 2.304 72 I HA 0.531 4.701 4.170 0.000 0.000 0.291 72 I C -0.092 175.923 176.117 -0.170 0.000 1.018 72 I CA -0.253 60.885 61.300 -0.271 0.000 1.260 72 I CB 1.113 38.876 38.000 -0.395 0.000 1.390 72 I HN 0.472 nan 8.210 nan 0.000 0.475 73 V N 5.895 125.754 119.914 -0.092 0.000 2.777 73 V HA 0.973 5.093 4.120 0.000 0.000 0.306 73 V C -0.305 175.830 176.094 0.068 0.000 1.112 73 V CA 0.382 62.670 62.300 -0.020 0.000 0.917 73 V CB 1.623 33.454 31.823 0.014 0.000 1.018 73 V HN 1.063 nan 8.190 nan 0.000 0.426 74 G N 5.858 114.660 108.800 0.004 0.000 2.352 74 G HA2 0.284 4.244 3.960 0.000 0.000 0.283 74 G HA3 0.284 4.244 3.960 0.000 0.000 0.283 74 G C -3.516 171.215 174.900 -0.282 0.000 1.308 74 G CA -0.449 44.555 45.100 -0.160 0.000 0.892 74 G HN 0.672 nan 8.290 nan 0.000 0.504 75 P HA 0.179 nan 4.420 nan 0.000 0.265 75 P C 1.357 178.533 177.300 -0.207 0.000 1.187 75 P CA 0.124 63.059 63.100 -0.276 0.000 0.766 75 P CB 0.924 32.474 31.700 -0.250 0.000 0.820 76 C N 2.776 121.990 119.300 -0.143 0.000 2.385 76 C HA -0.111 4.349 4.460 0.000 0.000 0.275 76 C C 1.070 176.062 174.990 0.004 0.000 1.207 76 C CA 2.034 60.992 59.018 -0.099 0.000 1.760 76 C CB -1.307 26.413 27.740 -0.033 0.000 2.051 76 C HN 0.778 nan 8.230 nan 0.000 0.467 77 S N -1.625 114.127 115.700 0.087 0.000 2.547 77 S HA 0.670 5.140 4.470 0.000 0.000 0.270 77 S C -1.157 173.589 174.600 0.242 0.000 1.150 77 S CA -0.770 57.561 58.200 0.218 0.000 0.850 77 S CB 0.945 64.352 63.200 0.344 0.000 1.118 77 S HN 0.330 nan 8.310 nan 0.000 0.461 78 I N 3.351 124.077 120.570 0.261 0.000 2.354 78 I HA 0.396 4.566 4.170 0.000 0.000 0.292 78 I C 1.041 177.374 176.117 0.360 0.000 0.989 78 I CA -0.732 60.684 61.300 0.193 0.000 1.188 78 I CB 1.431 39.497 38.000 0.109 0.000 1.342 78 I HN 0.968 nan 8.210 nan 0.000 0.457 79 H N 3.035 122.215 119.070 0.184 0.000 2.827 79 H HA 0.260 4.817 4.556 0.000 0.000 0.269 79 H C -0.653 174.709 175.328 0.058 0.000 1.031 79 H CA -0.190 55.955 56.048 0.162 0.000 1.202 79 H CB 0.745 30.406 29.762 -0.169 0.000 1.511 79 H HN 0.499 nan 8.280 nan 0.000 0.517 80 D N 1.024 121.200 120.400 -0.372 0.000 2.616 80 D HA 0.107 4.747 4.640 0.000 0.000 0.238 80 D C 0.696 176.910 176.300 -0.143 0.000 1.354 80 D CA -0.599 53.237 54.000 -0.274 0.000 0.970 80 D CB 1.498 42.017 40.800 -0.467 0.000 1.369 80 D HN -0.078 nan 8.370 nan 0.000 0.585 81 L N 3.826 125.022 121.223 -0.045 0.000 2.043 81 L HA -0.104 4.237 4.340 0.000 0.000 0.212 81 L C 2.687 179.556 176.870 -0.002 0.000 1.075 81 L CA 2.698 57.533 54.840 -0.008 0.000 0.752 81 L CB -1.147 40.920 42.059 0.014 0.000 0.891 81 L HN 0.726 nan 8.230 nan 0.000 0.432 82 E N -0.764 119.440 120.200 0.007 0.000 2.076 82 E HA 0.054 4.404 4.350 0.000 0.000 0.190 82 E C 2.325 178.959 176.600 0.058 0.000 0.979 82 E CA 1.051 57.477 56.400 0.043 0.000 0.807 82 E CB -0.892 28.849 29.700 0.069 0.000 0.761 82 E HN 0.500 nan 8.360 nan 0.000 0.454 83 A N 0.893 123.715 122.820 0.004 0.000 1.933 83 A HA 0.269 4.590 4.320 0.000 0.000 0.218 83 A C 2.754 180.288 177.584 -0.082 0.000 1.175 83 A CA 2.268 54.229 52.037 -0.126 0.000 0.628 83 A CB -0.553 18.202 19.000 -0.409 0.000 0.814 83 A HN 0.930 nan 8.150 nan 0.000 0.444 84 A N -1.288 121.492 122.820 -0.066 0.000 1.968 84 A HA -0.065 4.255 4.320 0.000 0.000 0.217 84 A C 2.104 179.713 177.584 0.042 0.000 1.169 84 A CA 1.794 53.821 52.037 -0.017 0.000 0.638 84 A CB -0.378 18.616 19.000 -0.011 0.000 0.812 84 A HN 0.497 nan 8.150 nan 0.000 0.446 85 Q N -0.263 119.554 119.800 0.028 0.000 2.079 85 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 85 Q C 2.102 178.107 176.000 0.010 0.000 0.974 85 Q CA 2.609 58.427 55.803 0.026 0.000 0.840 85 Q CB -0.564 28.188 28.738 0.023 0.000 0.898 85 Q HN 0.693 nan 8.270 nan 0.000 0.430 86 E N -0.533 119.677 120.200 0.017 0.000 2.077 86 E HA -0.240 4.111 4.350 0.000 0.000 0.193 86 E C 1.743 178.281 176.600 -0.103 0.000 0.989 86 E CA 1.411 57.797 56.400 -0.024 0.000 0.800 86 E CB -1.290 28.434 29.700 0.040 0.000 0.746 86 E HN 0.649 nan 8.360 nan 0.000 0.452 87 Y N 0.978 121.173 120.300 -0.175 0.000 2.097 87 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 87 Y C 2.867 178.632 175.900 -0.226 0.000 1.152 87 Y CA 2.319 60.273 58.100 -0.243 0.000 1.136 87 Y CB -0.606 37.766 38.460 -0.148 0.000 0.975 87 Y HN 0.314 nan 8.280 nan 0.000 0.498 88 A N 0.250 123.087 122.820 0.028 0.000 1.873 88 A HA -0.233 4.087 4.320 0.000 0.000 0.218 88 A C 2.109 179.624 177.584 -0.115 0.000 1.193 88 A CA 2.008 54.038 52.037 -0.010 0.000 0.629 88 A CB -1.233 17.788 19.000 0.035 0.000 0.826 88 A HN 0.484 nan 8.150 nan 0.000 0.447 89 L N -0.242 120.910 121.223 -0.119 0.000 2.021 89 L HA -0.216 4.124 4.340 0.000 0.000 0.215 89 L C 2.665 179.403 176.870 -0.220 0.000 1.074 89 L CA 2.183 56.941 54.840 -0.136 0.000 0.760 89 L CB -1.348 40.644 42.059 -0.112 0.000 0.889 89 L HN 0.429 nan 8.230 nan 0.000 0.433 90 R N -1.104 119.151 120.500 -0.408 0.000 2.073 90 R HA -0.185 4.155 4.340 0.000 0.000 0.234 90 R C 2.156 178.231 176.300 -0.375 0.000 1.134 90 R CA 1.224 56.987 56.100 -0.561 0.000 0.952 90 R CB -0.685 28.849 30.300 -1.277 0.000 0.850 90 R HN 0.207 nan 8.270 nan 0.000 0.433 91 L N 1.508 122.472 121.223 -0.432 0.000 2.083 91 L HA -0.166 4.174 4.340 0.000 0.000 0.209 91 L C 2.140 179.007 176.870 -0.004 0.000 1.083 91 L CA 1.830 56.626 54.840 -0.074 0.000 0.752 91 L CB -0.282 41.686 42.059 -0.151 0.000 0.899 91 L HN -0.086 nan 8.230 nan 0.000 0.433 92 K N 0.394 120.764 120.400 -0.051 0.000 2.103 92 K HA -0.075 4.245 4.320 0.000 0.000 0.204 92 K C 2.217 178.813 176.600 -0.007 0.000 1.052 92 K CA 2.039 58.313 56.287 -0.021 0.000 0.945 92 K CB -0.362 32.119 32.500 -0.031 0.000 0.722 92 K HN 0.312 nan 8.250 nan 0.000 0.443 93 K N 1.239 121.630 120.400 -0.014 0.000 2.057 93 K HA -0.029 4.291 4.320 0.000 0.000 0.207 93 K C 2.193 178.819 176.600 0.042 0.000 1.049 93 K CA 1.541 57.832 56.287 0.008 0.000 0.931 93 K CB -1.143 31.356 32.500 -0.001 0.000 0.714 93 K HN 0.281 nan 8.250 nan 0.000 0.440 94 L N 1.102 122.380 121.223 0.092 0.000 2.083 94 L HA -0.167 4.173 4.340 0.000 0.000 0.209 94 L C 2.840 179.738 176.870 0.048 0.000 1.083 94 L CA 2.280 57.182 54.840 0.103 0.000 0.752 94 L CB -0.349 41.822 42.059 0.186 0.000 0.899 94 L HN 0.621 nan 8.230 nan 0.000 0.433 95 S N -0.998 114.724 115.700 0.037 0.000 2.406 95 S HA -0.178 4.292 4.470 0.000 0.000 0.228 95 S C 1.493 176.096 174.600 0.004 0.000 1.020 95 S CA 1.213 59.422 58.200 0.014 0.000 0.965 95 S CB -0.182 63.023 63.200 0.009 0.000 0.798 95 S HN 0.416 nan 8.310 nan 0.000 0.488 96 D N 1.319 121.724 120.400 0.007 0.000 2.178 96 D HA -0.058 4.582 4.640 0.000 0.000 0.201 96 D C 1.930 178.232 176.300 0.002 0.000 0.980 96 D CA 1.141 55.142 54.000 0.002 0.000 0.842 96 D CB -0.351 40.451 40.800 0.003 0.000 0.948 96 D HN 0.710 nan 8.370 nan 0.000 0.472 97 E N -0.087 120.117 120.200 0.006 0.000 2.072 97 E HA -0.037 4.313 4.350 0.000 0.000 0.190 97 E C 1.314 177.912 176.600 -0.003 0.000 0.982 97 E CA 0.394 56.795 56.400 0.003 0.000 0.803 97 E CB 0.128 29.833 29.700 0.009 0.000 0.755 97 E HN 0.222 nan 8.360 nan 0.000 0.453 98 L N 0.299 121.518 121.223 -0.006 0.000 2.728 98 L HA 0.159 4.500 4.340 0.000 0.000 0.235 98 L C 2.152 179.013 176.870 -0.015 0.000 1.197 98 L CA 0.196 55.028 54.840 -0.013 0.000 0.992 98 L CB 0.173 42.220 42.059 -0.020 0.000 1.263 98 L HN 0.029 nan 8.230 nan 0.000 0.484 99 K N 0.469 120.862 120.400 -0.012 0.000 2.366 99 K HA 0.102 4.422 4.320 0.000 0.000 0.198 99 K C 1.899 178.491 176.600 -0.014 0.000 1.044 99 K CA 0.940 57.219 56.287 -0.014 0.000 0.973 99 K CB -0.831 31.663 32.500 -0.010 0.000 0.767 99 K HN 0.452 nan 8.250 nan 0.000 0.475 100 G N -0.160 108.632 108.800 -0.013 0.000 2.534 100 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 100 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 100 G C 1.310 176.201 174.900 -0.015 0.000 1.128 100 G CA 1.443 46.536 45.100 -0.012 0.000 0.784 100 G HN 0.649 nan 8.290 nan 0.000 0.542 101 D N -0.439 119.950 120.400 -0.018 0.000 2.457 101 D HA 0.560 5.200 4.640 0.000 0.000 0.254 101 D C 0.736 177.019 176.300 -0.027 0.000 1.097 101 D CA -0.008 53.980 54.000 -0.021 0.000 0.870 101 D CB 0.233 41.021 40.800 -0.020 0.000 1.253 101 D HN 0.236 nan 8.370 nan 0.000 0.500 102 L N 0.336 121.540 121.223 -0.031 0.000 2.401 102 L HA 0.608 4.948 4.340 0.000 0.000 0.266 102 L C -0.612 176.234 176.870 -0.041 0.000 0.991 102 L CA -0.992 53.824 54.840 -0.041 0.000 0.818 102 L CB 2.524 44.556 42.059 -0.045 0.000 1.321 102 L HN 0.088 nan 8.230 nan 0.000 0.413 103 S N 2.819 118.487 115.700 -0.053 0.000 2.456 103 S HA 0.680 5.150 4.470 0.000 0.000 0.316 103 S C -0.740 173.819 174.600 -0.068 0.000 1.089 103 S CA -0.447 57.721 58.200 -0.053 0.000 1.101 103 S CB 0.529 63.696 63.200 -0.056 0.000 0.995 103 S HN 0.463 nan 8.310 nan 0.000 0.468 104 I N 5.807 126.345 120.570 -0.053 0.000 2.354 104 I HA 0.482 4.652 4.170 0.000 0.000 0.292 104 I C -0.568 175.515 176.117 -0.055 0.000 0.989 104 I CA -0.601 60.666 61.300 -0.054 0.000 1.188 104 I CB 1.486 39.471 38.000 -0.026 0.000 1.342 104 I HN 0.555 nan 8.210 nan 0.000 0.457 105 I N 6.424 126.945 120.570 -0.081 0.000 2.465 105 I HA 0.369 4.539 4.170 0.000 0.000 0.291 105 I C -0.162 175.924 176.117 -0.051 0.000 1.014 105 I CA -0.684 60.570 61.300 -0.077 0.000 1.093 105 I CB 2.119 40.040 38.000 -0.133 0.000 1.267 105 I HN 0.548 nan 8.210 nan 0.000 0.431 106 M N 5.799 125.392 119.600 -0.013 0.000 2.188 106 M HA 0.302 4.782 4.480 0.000 0.000 0.354 106 M C -0.158 176.150 176.300 0.014 0.000 1.342 106 M CA -0.132 55.187 55.300 0.032 0.000 1.117 106 M CB 0.396 33.037 32.600 0.068 0.000 1.670 106 M HN 0.464 nan 8.290 nan 0.000 0.466 107 R N 3.911 124.414 120.500 0.005 0.000 2.351 107 R HA 0.303 4.643 4.340 0.000 0.000 0.318 107 R C -0.510 175.832 176.300 0.069 0.000 1.055 107 R CA -0.060 56.055 56.100 0.026 0.000 0.968 107 R CB 0.292 30.448 30.300 -0.240 0.000 0.974 107 R HN 0.726 nan 8.270 nan 0.000 0.439 108 A N 4.809 127.751 122.820 0.202 0.000 2.938 108 A HA 0.270 4.590 4.320 0.000 0.000 0.344 108 A C -1.224 176.605 177.584 0.409 0.000 1.142 108 A CA -0.573 51.586 52.037 0.204 0.000 0.841 108 A CB 0.248 19.276 19.000 0.047 0.000 1.083 108 A HN 0.537 nan 8.150 nan 0.000 0.479 109 Y N 0.932 121.287 120.300 0.092 0.000 2.313 109 Y HA 0.429 4.979 4.550 0.000 0.000 0.332 109 Y C 0.884 176.827 175.900 0.072 0.000 1.071 109 Y CA -1.005 57.148 58.100 0.088 0.000 1.169 109 Y CB 1.346 39.839 38.460 0.055 0.000 1.192 109 Y HN 0.463 nan 8.280 nan 0.000 0.487 110 L N 1.937 123.235 121.223 0.124 0.000 3.360 110 L HA 0.299 4.639 4.340 0.000 0.000 0.303 110 L C -0.081 176.705 176.870 -0.139 0.000 1.218 110 L CA 0.350 55.190 54.840 -0.001 0.000 1.059 110 L CB 0.803 42.866 42.059 0.007 0.000 1.468 110 L HN 0.623 nan 8.230 nan 0.000 0.614 120 K N 2.981 123.247 120.400 -0.222 0.000 2.444 120 K HA 0.673 4.993 4.320 0.000 0.000 0.193 120 K C 1.054 177.289 176.600 -0.609 0.000 1.024 120 K CA 1.384 57.503 56.287 -0.280 0.000 1.077 120 K CB -0.057 32.375 32.500 -0.114 0.000 0.833 120 K HN 1.694 nan 8.250 nan 0.000 0.517 121 G N -0.978 106.984 108.800 -1.396 0.000 2.352 121 G HA2 -0.018 3.942 3.960 0.000 0.000 0.324 121 G HA3 -0.018 3.942 3.960 0.000 0.000 0.324 121 G C 0.418 174.569 174.900 -1.250 0.000 1.249 121 G CA -0.049 43.832 45.100 -2.032 0.000 1.053 121 G HN 0.821 nan 8.290 nan 0.000 0.492 122 L N 0.419 121.293 121.223 -0.581 0.000 2.083 122 L HA 0.211 4.551 4.340 0.000 0.000 0.209 122 L C 2.642 179.450 176.870 -0.104 0.000 1.083 122 L CA 2.587 57.395 54.840 -0.054 0.000 0.752 122 L CB -0.502 41.601 42.059 0.073 0.000 0.899 122 L HN 0.599 nan 8.230 nan 0.000 0.433 123 I N -0.590 119.872 120.570 -0.180 0.000 2.333 123 I HA -0.221 3.949 4.170 0.000 0.000 0.246 123 I C 2.094 178.140 176.117 -0.118 0.000 1.106 123 I CA 1.426 62.635 61.300 -0.153 0.000 1.411 123 I CB -0.250 37.644 38.000 -0.176 0.000 1.082 123 I HN 0.374 nan 8.210 nan 0.000 0.420 124 N N -0.050 118.564 118.700 -0.142 0.000 2.409 124 N HA -0.149 4.591 4.740 0.000 0.000 0.179 124 N C 0.037 175.562 175.510 0.026 0.000 1.032 124 N CA 0.958 53.982 53.050 -0.043 0.000 0.898 124 N CB 0.373 38.830 38.487 -0.049 0.000 0.971 124 N HN 0.144 nan 8.380 nan 0.000 0.441 125 D N -1.539 118.831 120.400 -0.049 0.000 3.250 125 D HA 0.125 4.765 4.640 0.000 0.000 0.252 125 D C -2.292 174.084 176.300 0.127 0.000 1.342 125 D CA -1.074 52.911 54.000 -0.025 0.000 0.807 125 D CB 0.740 41.461 40.800 -0.131 0.000 1.449 125 D HN 0.029 nan 8.370 nan 0.000 0.610 126 P HA -0.048 nan 4.420 nan 0.000 0.225 126 P C 0.454 177.837 177.300 0.139 0.000 1.148 126 P CA 0.709 63.894 63.100 0.142 0.000 0.779 126 P CB 0.543 32.279 31.700 0.060 0.000 0.780 127 D N -0.311 120.135 120.400 0.077 0.000 2.350 127 D HA 0.043 4.683 4.640 0.000 0.000 0.213 127 D C 0.446 176.746 176.300 0.001 0.000 1.031 127 D CA 0.251 54.267 54.000 0.026 0.000 0.861 127 D CB 0.284 41.078 40.800 -0.010 0.000 0.926 127 D HN -0.080 nan 8.370 nan 0.000 0.520 128 V N 2.080 122.033 119.914 0.064 0.000 6.016 128 V HA -0.288 3.832 4.120 0.000 0.000 0.265 128 V C 0.427 176.451 176.094 -0.117 0.000 0.621 128 V CA 0.924 63.184 62.300 -0.068 0.000 0.592 128 V CB -2.462 29.131 31.823 -0.383 0.000 0.298 128 V HN 0.387 nan 8.190 nan 0.000 0.615 129 N N -1.118 117.514 118.700 -0.114 0.000 1.952 129 N HA 0.207 4.947 4.740 0.000 0.000 0.228 129 N C 0.544 175.960 175.510 -0.157 0.000 1.398 129 N CA 1.144 54.122 53.050 -0.119 0.000 0.817 129 N CB -0.023 38.411 38.487 -0.089 0.000 1.101 129 N HN 2.069 nan 8.380 nan 0.000 0.498 130 N N -0.360 118.141 118.700 -0.332 0.000 3.069 130 N HA -0.158 4.582 4.740 0.000 0.000 0.246 130 N C 0.677 175.931 175.510 -0.427 0.000 1.121 130 N CA 1.224 53.977 53.050 -0.495 0.000 0.772 130 N CB -2.691 35.755 38.487 -0.068 0.000 1.108 130 N HN 0.747 nan 8.380 nan 0.000 0.548 131 T N -4.335 109.943 114.554 -0.460 0.000 3.044 131 T HA 0.390 4.740 4.350 0.000 0.000 0.260 131 T C 0.775 175.462 174.700 -0.020 0.000 1.019 131 T CA 0.792 62.805 62.100 -0.146 0.000 0.921 131 T CB -0.584 68.245 68.868 -0.065 0.000 1.053 131 T HN 1.364 nan 8.240 nan 0.000 0.533 132 F N 1.816 121.783 119.950 0.028 0.000 3.048 132 F HA -0.207 4.320 4.527 0.000 0.000 0.269 132 F C 0.535 176.330 175.800 -0.008 0.000 0.960 132 F CA 0.397 58.400 58.000 0.005 0.000 0.909 132 F CB -2.297 36.701 39.000 -0.003 0.000 0.837 132 F HN 0.462 nan 8.300 nan 0.000 0.768 133 N N 1.067 119.815 118.700 0.080 0.000 2.868 133 N HA 0.342 5.082 4.740 0.000 0.000 0.252 133 N C 1.243 176.767 175.510 0.024 0.000 1.130 133 N CA -0.374 52.706 53.050 0.050 0.000 1.026 133 N CB 0.202 38.703 38.487 0.023 0.000 1.335 133 N HN 0.396 nan 8.380 nan 0.000 0.516 134 I N 1.996 122.583 120.570 0.027 0.000 2.394 134 I HA -0.231 3.939 4.170 0.000 0.000 0.251 134 I C 2.071 178.148 176.117 -0.066 0.000 1.136 134 I CA 0.552 61.838 61.300 -0.023 0.000 1.425 134 I CB -0.121 37.865 38.000 -0.024 0.000 1.079 134 I HN 0.595 nan 8.210 nan 0.000 0.425 135 N N 0.797 119.474 118.700 -0.039 0.000 2.142 135 N HA -0.202 4.538 4.740 0.000 0.000 0.186 135 N C 1.849 177.330 175.510 -0.048 0.000 1.023 135 N CA 1.165 54.186 53.050 -0.048 0.000 0.852 135 N CB -0.123 38.356 38.487 -0.013 0.000 0.998 135 N HN 0.359 nan 8.380 nan 0.000 0.424 136 K N 0.595 120.978 120.400 -0.028 0.000 2.097 136 K HA -0.051 4.269 4.320 0.000 0.000 0.205 136 K C 1.985 178.562 176.600 -0.038 0.000 1.050 136 K CA 1.160 57.433 56.287 -0.022 0.000 0.938 136 K CB -0.216 32.280 32.500 -0.007 0.000 0.718 136 K HN 0.106 nan 8.250 nan 0.000 0.442 137 G N 1.260 110.029 108.800 -0.051 0.000 2.418 137 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 137 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 137 G C 1.453 176.279 174.900 -0.123 0.000 1.158 137 G CA 0.637 45.694 45.100 -0.072 0.000 0.771 137 G HN 0.192 nan 8.290 nan 0.000 0.545 138 L N -0.175 120.947 121.223 -0.168 0.000 2.093 138 L HA -0.085 4.255 4.340 0.000 0.000 0.208 138 L C 3.148 179.931 176.870 -0.145 0.000 1.085 138 L CA 1.079 55.780 54.840 -0.231 0.000 0.755 138 L CB -0.453 41.374 42.059 -0.385 0.000 0.904 138 L HN 0.260 nan 8.230 nan 0.000 0.435 139 Q N -0.497 119.251 119.800 -0.087 0.000 2.084 139 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 139 Q C 2.441 178.413 176.000 -0.047 0.000 0.978 139 Q CA 1.821 57.598 55.803 -0.044 0.000 0.844 139 Q CB -0.170 28.557 28.738 -0.019 0.000 0.898 139 Q HN 0.414 nan 8.270 nan 0.000 0.426 140 S N 0.953 116.623 115.700 -0.050 0.000 2.356 140 S HA -0.190 4.280 4.470 0.000 0.000 0.223 140 S C 2.113 176.669 174.600 -0.073 0.000 1.032 140 S CA 1.055 59.232 58.200 -0.038 0.000 1.005 140 S CB -0.403 62.785 63.200 -0.020 0.000 0.867 140 S HN 0.512 nan 8.310 nan 0.000 0.449 141 A N 1.889 124.623 122.820 -0.143 0.000 1.865 141 A HA -0.169 4.151 4.320 0.000 0.000 0.217 141 A C 2.099 179.460 177.584 -0.373 0.000 1.191 141 A CA 1.892 53.748 52.037 -0.300 0.000 0.623 141 A CB -0.666 18.104 19.000 -0.384 0.000 0.826 141 A HN 0.435 nan 8.150 nan 0.000 0.444 142 R N -1.065 119.292 120.500 -0.238 0.000 2.091 142 R HA -0.229 4.111 4.340 0.000 0.000 0.238 142 R C 2.409 178.703 176.300 -0.011 0.000 1.136 142 R CA 1.991 58.017 56.100 -0.123 0.000 0.959 142 R CB -0.235 30.047 30.300 -0.029 0.000 0.856 142 R HN 0.568 nan 8.270 nan 0.000 0.437 143 Q N 0.332 120.127 119.800 -0.008 0.000 2.119 143 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 143 Q C 1.893 177.931 176.000 0.064 0.000 0.972 143 Q CA 1.363 57.183 55.803 0.030 0.000 0.847 143 Q CB -0.236 28.512 28.738 0.016 0.000 0.903 143 Q HN 0.387 nan 8.270 nan 0.000 0.433 144 L N -0.625 120.637 121.223 0.066 0.000 1.994 144 L HA -0.087 4.253 4.340 0.000 0.000 0.208 144 L C 1.772 178.806 176.870 0.272 0.000 1.071 144 L CA 1.736 56.657 54.840 0.135 0.000 0.745 144 L CB -0.698 41.438 42.059 0.129 0.000 0.892 144 L HN 0.182 nan 8.230 nan 0.000 0.431 145 F N -0.641 119.323 119.950 0.023 0.000 2.134 145 F HA -0.143 4.384 4.527 0.000 0.000 0.299 145 F C 2.544 178.358 175.800 0.022 0.000 1.097 145 F CA 1.163 59.177 58.000 0.023 0.000 1.264 145 F CB -1.458 37.554 39.000 0.021 0.000 1.001 145 F HN -0.056 nan 8.300 nan 0.000 0.479 146 V N 0.555 120.595 119.914 0.210 0.000 2.255 146 V HA -0.344 3.776 4.120 0.000 0.000 0.247 146 V C 1.982 178.128 176.094 0.087 0.000 1.051 146 V CA 2.314 64.685 62.300 0.118 0.000 1.018 146 V CB -0.923 30.952 31.823 0.086 0.000 0.641 146 V HN 0.361 nan 8.190 nan 0.000 0.445 147 N N -0.153 118.598 118.700 0.084 0.000 2.149 147 N HA -0.178 4.562 4.740 0.000 0.000 0.188 147 N C 1.617 177.158 175.510 0.051 0.000 1.019 147 N CA 0.960 54.045 53.050 0.059 0.000 0.857 147 N CB -0.161 38.360 38.487 0.056 0.000 0.997 147 N HN 0.245 nan 8.380 nan 0.000 0.426 148 L N 0.640 121.901 121.223 0.063 0.000 2.072 148 L HA -0.072 4.268 4.340 0.000 0.000 0.205 148 L C 2.682 179.562 176.870 0.017 0.000 1.079 148 L CA 1.650 56.512 54.840 0.037 0.000 0.752 148 L CB -1.535 40.544 42.059 0.034 0.000 0.906 148 L HN 0.337 nan 8.230 nan 0.000 0.436 149 T N -4.084 110.482 114.554 0.020 0.000 3.023 149 T HA -0.114 4.236 4.350 0.000 0.000 0.266 149 T C 1.751 176.461 174.700 0.016 0.000 1.093 149 T CA 1.067 63.171 62.100 0.008 0.000 1.129 149 T CB -0.465 68.410 68.868 0.011 0.000 0.899 149 T HN 0.143 nan 8.240 nan 0.000 0.491 150 N N 1.998 120.714 118.700 0.026 0.000 2.223 150 N HA -0.021 4.719 4.740 0.000 0.000 0.185 150 N C 1.626 177.144 175.510 0.013 0.000 1.016 150 N CA 1.152 54.215 53.050 0.022 0.000 0.863 150 N CB -0.574 37.929 38.487 0.027 0.000 0.983 150 N HN 0.789 nan 8.380 nan 0.000 0.429 151 I N -3.842 116.734 120.570 0.010 0.000 3.680 151 I HA 0.341 4.511 4.170 0.000 0.000 0.306 151 I C 0.926 177.043 176.117 -0.001 0.000 1.260 151 I CA 0.467 61.768 61.300 0.003 0.000 1.201 151 I CB -0.428 37.570 38.000 -0.003 0.000 1.009 151 I HN 0.107 nan 8.210 nan 0.000 0.467 152 G N 1.763 110.563 108.800 0.001 0.000 2.141 152 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 152 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 152 G C -0.320 174.577 174.900 -0.006 0.000 0.982 152 G CA 0.119 45.218 45.100 -0.002 0.000 0.662 152 G HN 0.382 nan 8.290 nan 0.000 0.527 153 L N 2.236 123.454 121.223 -0.008 0.000 2.257 153 L HA 0.648 4.988 4.340 0.000 0.000 0.290 153 L C -1.895 174.960 176.870 -0.025 0.000 1.044 153 L CA -2.664 52.169 54.840 -0.012 0.000 0.810 153 L CB 0.855 42.911 42.059 -0.005 0.000 1.193 153 L HN -0.100 nan 8.230 nan 0.000 0.425 154 P HA 0.224 nan 4.420 nan 0.000 0.269 154 P C -0.729 176.526 177.300 -0.074 0.000 1.215 154 P CA 0.048 63.117 63.100 -0.050 0.000 0.780 154 P CB 0.513 32.191 31.700 -0.037 0.000 0.898 155 I N -1.710 118.782 120.570 -0.130 0.000 2.957 155 I HA 0.948 5.118 4.170 0.000 0.000 0.310 155 I C -0.296 175.729 176.117 -0.152 0.000 1.063 155 I CA -1.181 60.014 61.300 -0.177 0.000 1.033 155 I CB 2.536 40.329 38.000 -0.344 0.000 1.230 155 I HN 0.368 nan 8.210 nan 0.000 0.447 156 G N 1.067 109.831 108.800 -0.061 0.000 2.667 156 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 156 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 156 G C -1.833 173.170 174.900 0.172 0.000 1.377 156 G CA -0.505 44.684 45.100 0.148 0.000 0.964 156 G HN 0.707 nan 8.290 nan 0.000 0.493 157 S N -1.095 114.619 115.700 0.022 0.000 2.588 157 S HA 0.743 5.213 4.470 0.000 0.000 0.275 157 S C -0.201 174.118 174.600 -0.469 0.000 1.130 157 S CA 0.137 58.227 58.200 -0.184 0.000 0.855 157 S CB 1.617 64.796 63.200 -0.036 0.000 1.116 157 S HN 1.251 nan 8.310 nan 0.000 0.472 158 E N 2.801 122.471 120.200 -0.884 0.000 2.229 158 E HA 0.531 4.881 4.350 0.000 0.000 0.283 158 E C -0.426 175.986 176.600 -0.313 0.000 1.030 158 E CA -0.475 55.536 56.400 -0.649 0.000 0.836 158 E CB 0.462 29.722 29.700 -0.733 0.000 1.068 158 E HN 0.567 nan 8.360 nan 0.000 0.401 159 M N 3.615 123.097 119.600 -0.197 0.000 2.206 159 M HA 0.344 4.824 4.480 0.000 0.000 0.353 159 M C 1.168 177.468 176.300 0.000 0.000 1.242 159 M CA -0.041 55.219 55.300 -0.066 0.000 1.179 159 M CB 0.009 32.595 32.600 -0.023 0.000 1.374 159 M HN 0.691 nan 8.290 nan 0.000 0.427 160 L N 0.854 122.081 121.223 0.006 0.000 2.349 160 L HA 0.223 4.563 4.340 0.000 0.000 0.200 160 L C 0.848 177.826 176.870 0.179 0.000 1.064 160 L CA 0.986 55.865 54.840 0.065 0.000 0.821 160 L CB -0.513 41.536 42.059 -0.017 0.000 1.027 160 L HN 0.564 nan 8.230 nan 0.000 0.476 161 D N -0.139 120.302 120.400 0.067 0.000 2.304 161 D HA 0.245 4.885 4.640 0.000 0.000 0.247 161 D C 1.108 177.410 176.300 0.002 0.000 1.089 161 D CA 0.507 54.529 54.000 0.036 0.000 0.910 161 D CB 1.741 42.546 40.800 0.008 0.000 1.199 161 D HN 0.365 nan 8.370 nan 0.000 0.426 162 T N 0.570 115.096 114.554 -0.046 0.000 3.206 162 T HA 0.222 4.572 4.350 0.000 0.000 0.253 162 T C 1.533 176.253 174.700 0.033 0.000 1.042 162 T CA -0.089 61.984 62.100 -0.045 0.000 0.931 162 T CB -0.412 68.389 68.868 -0.112 0.000 1.029 162 T HN 0.432 nan 8.240 nan 0.000 0.564 163 I N 0.880 121.489 120.570 0.064 0.000 3.883 163 I HA 0.073 4.243 4.170 0.000 0.000 0.305 163 I C 2.535 178.775 176.117 0.205 0.000 1.247 163 I CA 0.485 61.858 61.300 0.122 0.000 1.350 163 I CB 0.159 38.237 38.000 0.130 0.000 1.194 163 I HN 0.319 nan 8.210 nan 0.000 0.441 164 S N 1.616 117.409 115.700 0.156 0.000 2.423 164 S HA 0.004 4.474 4.470 0.000 0.000 0.231 164 S C -0.539 174.191 174.600 0.217 0.000 1.014 164 S CA 0.704 59.017 58.200 0.187 0.000 0.965 164 S CB -1.509 61.694 63.200 0.004 0.000 0.785 164 S HN 0.187 nan 8.310 nan 0.000 0.495 165 P HA -0.098 nan 4.420 nan 0.000 0.216 165 P C 1.662 179.060 177.300 0.165 0.000 1.150 165 P CA 1.165 64.370 63.100 0.174 0.000 0.837 165 P CB -0.170 31.614 31.700 0.141 0.000 0.786 166 Q N -1.619 118.251 119.800 0.116 0.000 2.197 166 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 166 Q C 1.924 177.898 176.000 -0.045 0.000 0.984 166 Q CA 1.653 57.454 55.803 -0.003 0.000 0.869 166 Q CB -0.825 27.842 28.738 -0.119 0.000 0.906 166 Q HN 0.480 nan 8.270 nan 0.000 0.426 167 Y N -0.941 119.377 120.300 0.030 0.000 2.395 167 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 167 Y C 1.907 177.820 175.900 0.021 0.000 1.123 167 Y CA 0.578 58.685 58.100 0.011 0.000 1.227 167 Y CB 0.409 38.855 38.460 -0.023 0.000 1.012 167 Y HN 0.026 nan 8.280 nan 0.000 0.552 168 L N -2.102 119.244 121.223 0.205 0.000 2.878 168 L HA 0.361 4.702 4.340 0.000 0.000 0.253 168 L C 2.138 179.159 176.870 0.252 0.000 1.135 168 L CA 0.738 55.697 54.840 0.199 0.000 0.943 168 L CB -1.155 40.995 42.059 0.152 0.000 1.307 168 L HN 0.094 nan 8.230 nan 0.000 0.545 169 A N 1.572 124.534 122.820 0.238 0.000 1.948 169 A HA -0.251 4.069 4.320 0.000 0.000 0.220 169 A C 1.868 179.600 177.584 0.248 0.000 1.177 169 A CA 2.118 54.340 52.037 0.307 0.000 0.636 169 A CB -0.539 18.659 19.000 0.330 0.000 0.815 169 A HN 0.604 nan 8.150 nan 0.000 0.449 170 D N 0.151 120.656 120.400 0.176 0.000 2.265 170 D HA -0.156 4.484 4.640 0.000 0.000 0.208 170 D C 1.398 177.767 176.300 0.115 0.000 0.977 170 D CA 1.168 55.249 54.000 0.136 0.000 0.871 170 D CB -0.437 40.424 40.800 0.101 0.000 0.925 170 D HN 0.524 nan 8.370 nan 0.000 0.485 171 L N 0.119 121.419 121.223 0.128 0.000 2.640 171 L HA 0.194 4.534 4.340 0.000 0.000 0.230 171 L C 0.327 177.172 176.870 -0.042 0.000 1.123 171 L CA -0.231 54.661 54.840 0.087 0.000 0.900 171 L CB 0.977 43.147 42.059 0.184 0.000 1.146 171 L HN -0.191 nan 8.230 nan 0.000 0.484 172 V N -0.436 119.409 119.914 -0.115 0.000 2.472 172 V HA 0.183 4.303 4.120 0.000 0.000 0.290 172 V C 0.852 176.682 176.094 -0.441 0.000 1.037 172 V CA 0.050 62.116 62.300 -0.391 0.000 0.908 172 V CB 1.748 33.210 31.823 -0.602 0.000 0.985 172 V HN 0.137 nan 8.190 nan 0.000 0.454 173 S N 3.878 119.381 115.700 -0.328 0.000 2.539 173 S HA 0.344 4.814 4.470 0.000 0.000 0.221 173 S C -0.271 174.308 174.600 -0.034 0.000 0.987 173 S CA -0.001 58.122 58.200 -0.128 0.000 0.929 173 S CB 0.098 63.287 63.200 -0.017 0.000 0.832 173 S HN 0.670 nan 8.310 nan 0.000 0.492 174 F N 0.343 120.028 119.950 -0.442 0.000 2.690 174 F HA 0.602 5.129 4.527 0.000 0.000 0.311 174 F C -0.946 174.737 175.800 -0.194 0.000 1.111 174 F CA -0.625 57.298 58.000 -0.129 0.000 1.003 174 F CB 0.420 39.429 39.000 0.015 0.000 1.283 174 F HN -0.050 nan 8.300 nan 0.000 0.442 175 G N 2.510 110.729 108.800 -0.968 0.000 2.571 175 G HA2 0.814 4.774 3.960 0.000 0.000 0.304 175 G HA3 0.814 4.774 3.960 0.000 0.000 0.304 175 G C -2.074 172.190 174.900 -1.060 0.000 1.314 175 G CA -0.570 44.083 45.100 -0.745 0.000 0.975 175 G HN 1.151 nan 8.290 nan 0.000 0.485 176 A N 1.744 124.187 122.820 -0.629 0.000 2.355 176 A HA 0.736 5.056 4.320 0.000 0.000 0.317 176 A C -0.571 176.800 177.584 -0.355 0.000 1.094 176 A CA -0.603 51.185 52.037 -0.415 0.000 0.764 176 A CB 1.069 20.055 19.000 -0.025 0.000 1.230 176 A HN 0.550 nan 8.150 nan 0.000 0.448 177 I N 2.546 122.860 120.570 -0.427 0.000 2.331 177 I HA 0.318 4.488 4.170 0.000 0.000 0.292 177 I C 1.179 177.184 176.117 -0.187 0.000 0.998 177 I CA 0.022 61.115 61.300 -0.345 0.000 1.267 177 I CB 0.822 38.520 38.000 -0.503 0.000 1.386 177 I HN 0.784 nan 8.210 nan 0.000 0.476 178 G N 3.896 112.605 108.800 -0.152 0.000 2.544 178 G HA2 0.298 4.258 3.960 0.000 0.000 0.242 178 G HA3 0.298 4.258 3.960 0.000 0.000 0.242 178 G C 0.995 175.868 174.900 -0.046 0.000 1.247 178 G CA 0.121 45.178 45.100 -0.071 0.000 0.840 178 G HN 0.821 nan 8.290 nan 0.000 0.578 179 A N 1.203 124.024 122.820 0.002 0.000 2.084 179 A HA -0.097 4.223 4.320 0.000 0.000 0.221 179 A C 2.552 180.133 177.584 -0.005 0.000 1.161 179 A CA 1.744 53.791 52.037 0.017 0.000 0.653 179 A CB -0.178 18.842 19.000 0.034 0.000 0.802 179 A HN 0.493 nan 8.150 nan 0.000 0.457 180 R N -1.123 119.359 120.500 -0.031 0.000 2.275 180 R HA 0.035 4.375 4.340 0.000 0.000 0.199 180 R C 1.647 177.899 176.300 -0.081 0.000 0.989 180 R CA 1.379 57.454 56.100 -0.042 0.000 1.016 180 R CB -0.814 29.461 30.300 -0.041 0.000 0.918 180 R HN 0.937 nan 8.270 nan 0.000 0.473 181 T N -4.689 109.785 114.554 -0.133 0.000 3.043 181 T HA 0.086 4.436 4.350 0.000 0.000 0.272 181 T C 1.524 176.172 174.700 -0.087 0.000 0.990 181 T CA 0.253 62.219 62.100 -0.224 0.000 0.897 181 T CB 0.488 68.953 68.868 -0.672 0.000 1.111 181 T HN 0.120 nan 8.240 nan 0.000 0.529 182 T N 2.192 116.755 114.554 0.016 0.000 2.737 182 T HA -0.067 4.283 4.350 0.000 0.000 0.269 182 T C 2.221 176.947 174.700 0.043 0.000 1.040 182 T CA 2.056 64.237 62.100 0.135 0.000 1.142 182 T CB -0.475 68.458 68.868 0.109 0.000 0.861 182 T HN 0.776 nan 8.240 nan 0.000 0.456 183 E N 0.980 121.182 120.200 0.003 0.000 2.489 183 E HA 0.250 4.600 4.350 0.000 0.000 0.193 183 E C 1.173 177.770 176.600 -0.006 0.000 1.057 183 E CA 0.265 56.654 56.400 -0.019 0.000 0.866 183 E CB -0.232 29.456 29.700 -0.020 0.000 0.916 183 E HN 0.411 nan 8.360 nan 0.000 0.500 184 S N 0.382 116.098 115.700 0.027 0.000 2.465 184 S HA 0.144 4.614 4.470 0.000 0.000 0.280 184 S C 1.265 175.891 174.600 0.043 0.000 1.232 184 S CA 0.002 58.243 58.200 0.068 0.000 1.066 184 S CB 1.169 64.484 63.200 0.192 0.000 0.929 184 S HN 0.421 nan 8.310 nan 0.000 0.494 185 Q N 4.821 124.609 119.800 -0.021 0.000 2.152 185 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 185 Q C 1.607 177.513 176.000 -0.157 0.000 0.985 185 Q CA 2.093 57.842 55.803 -0.090 0.000 0.863 185 Q CB -0.379 28.309 28.738 -0.083 0.000 0.904 185 Q HN 0.917 nan 8.270 nan 0.000 0.422 186 L N -1.013 120.128 121.223 -0.135 0.000 2.046 186 L HA -0.205 4.135 4.340 0.000 0.000 0.208 186 L C 2.115 178.764 176.870 -0.368 0.000 1.077 186 L CA 1.613 56.279 54.840 -0.290 0.000 0.747 186 L CB -0.453 41.430 42.059 -0.293 0.000 0.896 186 L HN 0.395 nan 8.230 nan 0.000 0.432 187 H N -0.875 118.121 119.070 -0.124 0.000 2.470 187 H HA -0.018 4.538 4.556 0.000 0.000 0.289 187 H C 2.356 177.662 175.328 -0.036 0.000 1.033 187 H CA 0.811 56.812 56.048 -0.079 0.000 1.331 187 H CB 0.088 29.840 29.762 -0.016 0.000 1.414 187 H HN 0.142 nan 8.280 nan 0.000 0.545 188 R N 0.628 121.161 120.500 0.055 0.000 2.075 188 R HA -0.109 4.231 4.340 0.000 0.000 0.232 188 R C 1.942 178.117 176.300 -0.209 0.000 1.126 188 R CA 1.465 57.569 56.100 0.007 0.000 0.963 188 R CB -0.052 30.177 30.300 -0.117 0.000 0.858 188 R HN 0.504 nan 8.270 nan 0.000 0.435 189 E N 0.687 120.602 120.200 -0.476 0.000 2.085 189 E HA -0.233 4.117 4.350 0.000 0.000 0.194 189 E C 1.958 178.267 176.600 -0.486 0.000 0.994 189 E CA 1.202 57.179 56.400 -0.706 0.000 0.801 189 E CB -0.165 28.881 29.700 -1.090 0.000 0.743 189 E HN 0.141 nan 8.360 nan 0.000 0.453 190 L N 1.032 122.015 121.223 -0.401 0.000 2.027 190 L HA -0.097 4.243 4.340 0.000 0.000 0.206 190 L C 2.282 179.090 176.870 -0.104 0.000 1.074 190 L CA 2.063 56.774 54.840 -0.215 0.000 0.745 190 L CB -0.638 41.294 42.059 -0.211 0.000 0.898 190 L HN 0.044 nan 8.230 nan 0.000 0.433 191 A N -0.525 122.250 122.820 -0.075 0.000 1.986 191 A HA -0.269 4.051 4.320 0.000 0.000 0.220 191 A C 2.481 180.059 177.584 -0.011 0.000 1.171 191 A CA 2.193 54.206 52.037 -0.040 0.000 0.640 191 A CB -1.286 17.782 19.000 0.113 0.000 0.811 191 A HN 0.733 nan 8.150 nan 0.000 0.451 192 S N -1.071 114.643 115.700 0.024 0.000 2.442 192 S HA 0.069 4.539 4.470 0.000 0.000 0.236 192 S C 1.603 176.238 174.600 0.058 0.000 1.007 192 S CA 1.331 59.584 58.200 0.088 0.000 0.965 192 S CB -0.552 62.785 63.200 0.227 0.000 0.773 192 S HN 0.763 nan 8.310 nan 0.000 0.504 193 G N 0.333 109.152 108.800 0.032 0.000 3.159 193 G HA2 0.445 4.405 3.960 0.000 0.000 0.232 193 G HA3 0.445 4.405 3.960 0.000 0.000 0.232 193 G C 0.180 175.025 174.900 -0.091 0.000 1.116 193 G CA -0.532 44.576 45.100 0.012 0.000 0.767 193 G HN 0.430 nan 8.290 nan 0.000 0.547 194 L N 1.247 122.341 121.223 -0.214 0.000 2.397 194 L HA 0.190 4.530 4.340 0.000 0.000 0.271 194 L C 1.090 177.674 176.870 -0.476 0.000 1.148 194 L CA -0.434 54.114 54.840 -0.487 0.000 0.825 194 L CB 1.525 43.052 42.059 -0.887 0.000 1.117 194 L HN -0.061 nan 8.230 nan 0.000 0.456 195 S N 2.647 118.076 115.700 -0.452 0.000 2.881 195 S HA 0.166 4.636 4.470 0.000 0.000 0.228 195 S C -0.384 174.223 174.600 0.011 0.000 0.965 195 S CA 0.070 58.175 58.200 -0.159 0.000 0.998 195 S CB -1.000 62.234 63.200 0.057 0.000 0.795 195 S HN 0.462 nan 8.310 nan 0.000 0.518 196 F N -2.534 117.470 119.950 0.090 0.000 2.741 196 F HA 0.642 5.169 4.527 0.000 0.000 0.313 196 F C -3.524 172.353 175.800 0.129 0.000 1.153 196 F CA -3.350 54.711 58.000 0.103 0.000 0.931 196 F CB -0.062 38.978 39.000 0.067 0.000 1.335 196 F HN -0.339 nan 8.300 nan 0.000 0.460 197 P HA 0.332 nan 4.420 nan 0.000 0.269 197 P C -1.089 176.390 177.300 0.299 0.000 1.209 197 P CA -0.191 63.164 63.100 0.425 0.000 0.776 197 P CB 1.101 33.099 31.700 0.498 0.000 0.876 198 V N 2.714 122.710 119.914 0.137 0.000 2.525 198 V HA 0.568 4.688 4.120 0.000 0.000 0.299 198 V C 0.564 176.284 176.094 -0.623 0.000 1.034 198 V CA -0.573 61.563 62.300 -0.273 0.000 0.863 198 V CB 1.807 33.446 31.823 -0.307 0.000 0.999 198 V HN 0.705 nan 8.190 nan 0.000 0.423 199 G N 3.149 111.400 108.800 -0.916 0.000 2.377 199 G HA2 0.644 4.604 3.960 0.000 0.000 0.299 199 G HA3 0.644 4.604 3.960 0.000 0.000 0.299 199 G C -1.166 173.336 174.900 -0.663 0.000 1.150 199 G CA -0.234 44.248 45.100 -1.029 0.000 0.847 199 G HN 0.416 nan 8.290 nan 0.000 0.501 200 F N 0.818 120.587 119.950 -0.303 0.000 2.444 200 F HA 0.389 4.916 4.527 0.000 0.000 0.342 200 F C 0.807 176.564 175.800 -0.071 0.000 1.121 200 F CA -0.746 57.169 58.000 -0.143 0.000 0.997 200 F CB 2.233 41.173 39.000 -0.100 0.000 1.130 200 F HN 0.186 nan 8.300 nan 0.000 0.454 201 K N 3.085 123.559 120.400 0.123 0.000 2.270 201 K HA 0.152 4.472 4.320 0.000 0.000 0.276 201 K C 0.274 176.938 176.600 0.106 0.000 1.023 201 K CA -0.689 55.662 56.287 0.106 0.000 0.955 201 K CB 0.420 32.968 32.500 0.080 0.000 0.975 201 K HN 0.547 nan 8.250 nan 0.000 0.471 209 N N 0.890 119.595 118.700 0.009 0.000 2.137 209 N HA -0.162 4.578 4.740 0.000 0.000 0.190 209 N C 1.802 177.299 175.510 -0.021 0.000 1.017 209 N CA 2.235 55.283 53.050 -0.004 0.000 0.859 209 N CB -0.555 37.929 38.487 -0.005 0.000 1.002 209 N HN 0.482 nan 8.380 nan 0.000 0.428 210 V N 0.643 120.546 119.914 -0.019 0.000 2.287 210 V HA -0.123 3.997 4.120 0.000 0.000 0.248 210 V C 2.300 178.353 176.094 -0.070 0.000 1.053 210 V CA 2.702 64.979 62.300 -0.037 0.000 1.027 210 V CB -1.321 30.495 31.823 -0.012 0.000 0.646 210 V HN 0.357 nan 8.190 nan 0.000 0.447 211 A N -1.301 121.500 122.820 -0.032 0.000 1.968 211 A HA -0.010 4.310 4.320 0.000 0.000 0.217 211 A C 2.492 180.025 177.584 -0.084 0.000 1.169 211 A CA 1.805 53.825 52.037 -0.029 0.000 0.638 211 A CB -0.480 18.557 19.000 0.062 0.000 0.812 211 A HN 0.604 nan 8.150 nan 0.000 0.446 212 V N 0.236 120.122 119.914 -0.046 0.000 2.488 212 V HA -0.156 3.964 4.120 0.000 0.000 0.246 212 V C 1.888 177.929 176.094 -0.089 0.000 1.046 212 V CA 2.330 64.607 62.300 -0.039 0.000 1.053 212 V CB -0.517 31.307 31.823 0.003 0.000 0.679 212 V HN 0.507 nan 8.190 nan 0.000 0.458 213 D N 0.294 120.631 120.400 -0.105 0.000 2.144 213 D HA -0.084 4.556 4.640 0.000 0.000 0.200 213 D C 2.141 178.309 176.300 -0.221 0.000 0.978 213 D CA 1.483 55.410 54.000 -0.120 0.000 0.833 213 D CB -0.226 40.513 40.800 -0.103 0.000 0.961 213 D HN 0.500 nan 8.370 nan 0.000 0.470 214 A N 0.291 122.888 122.820 -0.372 0.000 1.841 214 A HA -0.170 4.150 4.320 0.000 0.000 0.214 214 A C 2.532 179.653 177.584 -0.772 0.000 1.195 214 A CA 1.309 52.902 52.037 -0.741 0.000 0.611 214 A CB -1.062 17.158 19.000 -1.299 0.000 0.835 214 A HN 0.349 nan 8.150 nan 0.000 0.443 215 C N -0.776 118.154 119.300 -0.616 0.000 2.385 215 C HA -0.197 4.263 4.460 0.000 0.000 0.275 215 C C 2.929 177.887 174.990 -0.053 0.000 1.199 215 C CA 1.707 60.619 59.018 -0.178 0.000 1.782 215 C CB -1.312 26.424 27.740 -0.007 0.000 2.068 215 C HN 0.828 nan 8.230 nan 0.000 0.471 216 Q N 1.204 120.971 119.800 -0.055 0.000 2.119 216 Q HA -0.051 4.290 4.340 0.000 0.000 0.201 216 Q C 2.024 178.094 176.000 0.118 0.000 0.972 216 Q CA 2.225 58.056 55.803 0.046 0.000 0.847 216 Q CB -0.357 28.398 28.738 0.027 0.000 0.903 216 Q HN 0.592 nan 8.270 nan 0.000 0.433 217 A N 0.066 122.887 122.820 0.002 0.000 2.016 217 A HA 0.222 4.542 4.320 0.000 0.000 0.217 217 A C 2.209 179.924 177.584 0.218 0.000 1.162 217 A CA 1.128 53.194 52.037 0.049 0.000 0.662 217 A CB -0.764 18.204 19.000 -0.053 0.000 0.812 217 A HN 0.526 nan 8.150 nan 0.000 0.450 218 A N -0.267 122.617 122.820 0.107 0.000 2.066 218 A HA 0.332 4.652 4.320 0.000 0.000 0.218 218 A C 2.241 179.939 177.584 0.190 0.000 1.157 218 A CA 1.366 53.498 52.037 0.159 0.000 0.670 218 A CB -0.608 18.503 19.000 0.184 0.000 0.804 218 A HN 0.910 nan 8.150 nan 0.000 0.453 219 A N -0.938 121.991 122.820 0.181 0.000 2.119 219 A HA 0.116 4.437 4.320 0.000 0.000 0.217 219 A C 0.885 178.522 177.584 0.088 0.000 1.153 219 A CA 0.677 52.780 52.037 0.110 0.000 0.692 219 A CB -0.400 18.644 19.000 0.072 0.000 0.799 219 A HN 0.604 nan 8.150 nan 0.000 0.458 220 H N -1.368 117.726 119.070 0.041 0.000 2.559 220 H HA 0.513 5.069 4.556 0.000 0.000 0.343 220 H C 0.300 175.580 175.328 -0.080 0.000 1.209 220 H CA -0.243 55.770 56.048 -0.058 0.000 1.287 220 H CB 0.976 30.637 29.762 -0.168 0.000 1.650 220 H HN 0.123 nan 8.280 nan 0.000 0.567 221 S N 0.940 116.639 115.700 -0.002 0.000 2.548 221 S HA 0.167 4.637 4.470 0.000 0.000 0.277 221 S C -0.809 173.687 174.600 -0.173 0.000 1.315 221 S CA -0.348 57.844 58.200 -0.013 0.000 1.050 221 S CB -0.107 63.096 63.200 0.005 0.000 0.918 221 S HN 0.531 nan 8.310 nan 0.000 0.497 222 H N 2.281 121.443 119.070 0.153 0.000 2.894 222 H HA 0.405 4.961 4.556 0.000 0.000 0.368 222 H C -0.924 174.547 175.328 0.238 0.000 1.181 222 H CA -0.667 55.522 56.048 0.236 0.000 1.146 222 H CB 1.589 31.482 29.762 0.218 0.000 1.839 222 H HN 0.678 nan 8.280 nan 0.000 0.557 223 H N 1.579 120.886 119.070 0.395 0.000 2.823 223 H HA 0.263 4.819 4.556 0.000 0.000 0.332 223 H C -1.049 174.464 175.328 0.308 0.000 0.980 223 H CA -0.385 55.795 56.048 0.220 0.000 1.286 223 H CB 1.444 31.266 29.762 0.100 0.000 1.541 223 H HN 0.491 nan 8.280 nan 0.000 0.521 224 F N -0.108 119.910 119.950 0.112 0.000 2.741 224 F HA 0.477 5.004 4.527 0.000 0.000 0.313 224 F C -1.358 174.459 175.800 0.027 0.000 1.153 224 F CA -1.383 56.656 58.000 0.066 0.000 0.931 224 F CB 1.251 40.272 39.000 0.035 0.000 1.335 224 F HN 0.148 nan 8.300 nan 0.000 0.460 225 M N 2.167 121.855 119.600 0.146 0.000 2.188 225 M HA 0.551 5.031 4.480 0.000 0.000 0.354 225 M C 0.194 176.553 176.300 0.099 0.000 1.342 225 M CA 0.356 55.686 55.300 0.050 0.000 1.117 225 M CB 0.576 33.221 32.600 0.075 0.000 1.670 225 M HN 0.961 nan 8.290 nan 0.000 0.466 226 G N 2.123 110.912 108.800 -0.019 0.000 2.721 226 G HA2 0.664 4.624 3.960 0.000 0.000 0.296 226 G HA3 0.664 4.624 3.960 0.000 0.000 0.296 226 G C -1.789 173.104 174.900 -0.011 0.000 1.383 226 G CA -0.538 44.581 45.100 0.031 0.000 0.788 226 G HN 0.482 nan 8.290 nan 0.000 0.500 227 V N 0.643 120.559 119.914 0.003 0.000 2.581 227 V HA 0.660 4.780 4.120 0.000 0.000 0.303 227 V C 0.888 176.965 176.094 -0.030 0.000 1.041 227 V CA -0.225 62.072 62.300 -0.006 0.000 0.907 227 V CB 1.607 33.442 31.823 0.020 0.000 0.994 227 V HN 1.164 nan 8.190 nan 0.000 0.442 228 T N 1.205 115.738 114.554 -0.034 0.000 2.824 228 T HA 0.309 4.659 4.350 0.000 0.000 0.277 228 T C 1.150 175.821 174.700 -0.048 0.000 0.975 228 T CA -0.601 61.473 62.100 -0.043 0.000 0.966 228 T CB 0.684 69.531 68.868 -0.036 0.000 1.054 228 T HN 0.365 nan 8.240 nan 0.000 0.533 229 K N 0.056 120.426 120.400 -0.049 0.000 2.163 229 K HA -0.197 4.123 4.320 0.000 0.000 0.210 229 K C 1.771 178.411 176.600 0.066 0.000 1.048 229 K CA 1.747 58.017 56.287 -0.029 0.000 0.928 229 K CB -0.953 31.542 32.500 -0.009 0.000 0.716 229 K HN 0.712 nan 8.250 nan 0.000 0.459 230 H N -1.401 117.618 119.070 -0.084 0.000 2.539 230 H HA 0.226 4.782 4.556 -0.000 0.000 0.269 230 H C 0.827 176.120 175.328 -0.058 0.000 0.980 230 H CA 0.577 56.586 56.048 -0.065 0.000 1.152 230 H CB 0.186 29.919 29.762 -0.047 0.000 1.407 230 H HN 0.381 nan 8.280 nan 0.000 0.564 231 G N 0.474 109.278 108.800 0.006 0.000 2.137 231 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 231 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 231 G C 0.265 175.167 174.900 0.005 0.000 1.002 231 G CA 0.478 45.574 45.100 -0.007 0.000 0.702 231 G HN 0.545 nan 8.290 nan 0.000 0.515 232 V N -2.549 117.372 119.914 0.012 0.000 2.769 232 V HA 0.960 5.080 4.120 0.000 0.000 0.312 232 V C 0.524 176.613 176.094 -0.008 0.000 1.058 232 V CA -0.503 61.797 62.300 0.002 0.000 0.952 232 V CB 1.797 33.624 31.823 0.006 0.000 1.019 232 V HN 1.776 nan 8.190 nan 0.000 0.445 233 A N 2.999 125.811 122.820 -0.012 0.000 2.401 233 A HA 0.876 5.196 4.320 0.000 0.000 0.259 233 A C 0.403 177.970 177.584 -0.029 0.000 1.103 233 A CA 0.333 52.360 52.037 -0.016 0.000 0.789 233 A CB 0.083 19.078 19.000 -0.009 0.000 1.035 233 A HN 2.346 nan 8.150 nan 0.000 0.491 234 A N 1.993 124.784 122.820 -0.049 0.000 2.564 234 A HA 0.752 5.072 4.320 0.000 0.000 0.288 234 A C -0.703 176.821 177.584 -0.100 0.000 1.164 234 A CA -0.653 51.344 52.037 -0.067 0.000 0.712 234 A CB 0.686 19.638 19.000 -0.079 0.000 1.303 234 A HN 0.745 nan 8.150 nan 0.000 0.418 235 I N 1.359 121.868 120.570 -0.102 0.000 2.342 235 I HA 0.342 4.512 4.170 0.000 0.000 0.291 235 I C -0.158 175.820 176.117 -0.230 0.000 1.010 235 I CA 0.032 61.248 61.300 -0.139 0.000 1.308 235 I CB 1.617 39.585 38.000 -0.053 0.000 1.400 235 I HN 0.512 nan 8.210 nan 0.000 0.488 236 T N 4.336 118.626 114.554 -0.439 0.000 2.794 236 T HA 0.367 4.717 4.350 0.000 0.000 0.280 236 T C -0.021 174.349 174.700 -0.550 0.000 0.987 236 T CA -0.451 61.325 62.100 -0.540 0.000 0.993 236 T CB 1.291 69.616 68.868 -0.905 0.000 0.939 236 T HN 0.488 nan 8.240 nan 0.000 0.449 237 T N 3.068 117.376 114.554 -0.410 0.000 2.823 237 T HA 0.633 4.983 4.350 0.000 0.000 0.279 237 T C 0.557 175.114 174.700 -0.238 0.000 0.998 237 T CA -0.797 61.025 62.100 -0.463 0.000 0.994 237 T CB 1.341 69.897 68.868 -0.521 0.000 0.960 237 T HN 0.768 nan 8.240 nan 0.000 0.448 238 T N -0.959 113.534 114.554 -0.101 0.000 2.937 238 T HA 0.492 4.842 4.350 0.000 0.000 0.283 238 T C 1.031 175.732 174.700 0.002 0.000 1.012 238 T CA -0.785 61.322 62.100 0.011 0.000 0.997 238 T CB 1.711 70.680 68.868 0.169 0.000 1.136 238 T HN 0.315 nan 8.240 nan 0.000 0.551 239 K N -0.416 119.992 120.400 0.012 0.000 2.354 239 K HA 0.453 4.773 4.320 0.000 0.000 0.194 239 K C 0.879 177.484 176.600 0.007 0.000 1.038 239 K CA 0.587 56.872 56.287 -0.003 0.000 1.052 239 K CB -0.812 31.677 32.500 -0.018 0.000 0.861 239 K HN 1.950 nan 8.250 nan 0.000 0.535 240 G N 1.032 109.860 108.800 0.047 0.000 2.879 240 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 240 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 240 G C -1.084 173.819 174.900 0.005 0.000 1.115 240 G CA -0.196 44.934 45.100 0.051 0.000 0.770 240 G HN 0.484 nan 8.290 nan 0.000 0.601 241 N N 1.141 119.855 118.700 0.023 0.000 2.479 241 N HA 0.316 5.056 4.740 0.000 0.000 0.261 241 N C 1.307 176.802 175.510 -0.024 0.000 0.979 241 N CA -0.236 52.805 53.050 -0.015 0.000 0.930 241 N CB 1.349 39.850 38.487 0.023 0.000 1.172 241 N HN 0.737 nan 8.380 nan 0.000 0.499 242 E N 2.738 122.840 120.200 -0.164 0.000 2.481 242 E HA -0.087 4.263 4.350 0.000 0.000 0.195 242 E C -0.375 176.165 176.600 -0.099 0.000 1.047 242 E CA 0.800 57.095 56.400 -0.174 0.000 0.867 242 E CB -0.323 29.220 29.700 -0.262 0.000 0.858 242 E HN 0.677 nan 8.360 nan 0.000 0.513 243 H N 0.077 119.228 119.070 0.135 0.000 2.577 243 H HA 0.291 4.847 4.556 0.000 0.000 0.306 243 H C -0.338 175.171 175.328 0.302 0.000 1.109 243 H CA -0.900 55.266 56.048 0.197 0.000 1.063 243 H CB 0.023 29.889 29.762 0.173 0.000 1.535 243 H HN 0.079 nan 8.280 nan 0.000 0.532 244 C N 1.653 121.173 119.300 0.366 0.000 2.405 244 C HA 0.493 4.953 4.460 0.000 0.000 0.365 244 C C -0.032 175.242 174.990 0.473 0.000 1.233 244 C CA -0.593 58.643 59.018 0.363 0.000 2.230 244 C CB -0.848 27.095 27.740 0.338 0.000 2.443 244 C HN 0.594 nan 8.230 nan 0.000 0.556 245 F N -0.448 119.656 119.950 0.256 0.000 2.686 245 F HA 0.728 5.255 4.527 0.000 0.000 0.311 245 F C -0.956 174.987 175.800 0.237 0.000 1.128 245 F CA -1.341 56.788 58.000 0.215 0.000 0.946 245 F CB 0.200 39.311 39.000 0.186 0.000 1.336 245 F HN 0.248 nan 8.300 nan 0.000 0.457 246 V N 2.651 122.767 119.914 0.337 0.000 2.649 246 V HA 0.326 4.446 4.120 0.000 0.000 0.292 246 V C 0.066 176.333 176.094 0.288 0.000 1.055 246 V CA -0.309 62.131 62.300 0.235 0.000 1.023 246 V CB 1.264 33.200 31.823 0.189 0.000 0.992 246 V HN 0.636 nan 8.190 nan 0.000 0.480 247 I N 5.418 126.104 120.570 0.194 0.000 2.382 247 I HA 0.294 4.464 4.170 0.000 0.000 0.286 247 I C -0.838 175.380 176.117 0.168 0.000 1.002 247 I CA -0.563 60.861 61.300 0.207 0.000 1.135 247 I CB 1.511 39.613 38.000 0.169 0.000 1.288 247 I HN 0.271 nan 8.210 nan 0.000 0.448 248 L N 7.360 128.687 121.223 0.174 0.000 2.281 248 L HA 0.369 4.709 4.340 0.000 0.000 0.285 248 L C 1.069 178.038 176.870 0.164 0.000 1.074 248 L CA 0.158 55.090 54.840 0.154 0.000 0.817 248 L CB 0.728 42.879 42.059 0.154 0.000 1.168 248 L HN 0.744 nan 8.230 nan 0.000 0.434 249 R N 1.189 121.774 120.500 0.142 0.000 2.531 249 R HA 0.461 4.801 4.340 0.000 0.000 0.316 249 R C 0.744 177.125 176.300 0.135 0.000 0.955 249 R CA 0.142 56.328 56.100 0.143 0.000 1.120 249 R CB 0.352 30.723 30.300 0.120 0.000 1.361 249 R HN 0.628 nan 8.270 nan 0.000 0.534 256 N N 1.680 120.340 118.700 -0.067 0.000 2.451 256 N HA 0.142 4.882 4.740 0.000 0.000 0.271 256 N C 0.198 175.706 175.510 -0.003 0.000 1.410 256 N CA -0.584 52.426 53.050 -0.067 0.000 0.884 256 N CB -0.387 38.109 38.487 0.014 0.000 1.332 256 N HN 0.682 nan 8.380 nan 0.000 0.498 257 Y N -0.864 119.457 120.300 0.034 0.000 2.458 257 Y HA 0.418 4.968 4.550 0.000 0.000 0.256 257 Y C -0.642 175.270 175.900 0.019 0.000 1.159 257 Y CA -1.537 56.584 58.100 0.037 0.000 1.261 257 Y CB -0.559 37.917 38.460 0.027 0.000 1.119 257 Y HN -0.008 nan 8.280 nan 0.000 0.524 258 D N 0.256 120.547 120.400 -0.181 0.000 2.348 258 D HA 0.461 5.101 4.640 0.000 0.000 0.249 258 D C 1.388 177.680 176.300 -0.013 0.000 1.110 258 D CA -0.156 53.792 54.000 -0.088 0.000 0.967 258 D CB 1.514 42.188 40.800 -0.209 0.000 1.139 258 D HN 0.103 nan 8.370 nan 0.000 0.466 259 A N 0.685 123.510 122.820 0.009 0.000 2.024 259 A HA -0.099 4.221 4.320 0.000 0.000 0.220 259 A C 2.252 179.837 177.584 0.003 0.000 1.164 259 A CA 2.235 54.281 52.037 0.016 0.000 0.643 259 A CB -1.343 17.669 19.000 0.019 0.000 0.806 259 A HN 0.657 nan 8.150 nan 0.000 0.451 260 K N -0.643 119.748 120.400 -0.016 0.000 2.062 260 K HA -0.019 4.301 4.320 0.000 0.000 0.205 260 K C 2.248 178.840 176.600 -0.013 0.000 1.051 260 K CA 1.834 58.111 56.287 -0.016 0.000 0.941 260 K CB -1.173 31.311 32.500 -0.026 0.000 0.719 260 K HN 0.470 nan 8.250 nan 0.000 0.440 261 S N 0.413 116.098 115.700 -0.025 0.000 2.383 261 S HA -0.081 4.389 4.470 0.000 0.000 0.227 261 S C 2.208 176.817 174.600 0.016 0.000 1.026 261 S CA 1.158 59.350 58.200 -0.013 0.000 0.981 261 S CB -0.221 62.958 63.200 -0.035 0.000 0.818 261 S HN 0.333 nan 8.310 nan 0.000 0.472 262 V N 2.243 122.173 119.914 0.027 0.000 2.220 262 V HA -0.268 3.852 4.120 0.000 0.000 0.246 262 V C 2.700 178.816 176.094 0.036 0.000 1.049 262 V CA 1.923 64.251 62.300 0.045 0.000 1.003 262 V CB -1.280 30.577 31.823 0.057 0.000 0.634 262 V HN 0.552 nan 8.190 nan 0.000 0.444 263 A N -0.380 122.455 122.820 0.026 0.000 1.986 263 A HA -0.277 4.043 4.320 0.000 0.000 0.220 263 A C 2.274 179.871 177.584 0.021 0.000 1.171 263 A CA 2.647 54.697 52.037 0.022 0.000 0.640 263 A CB -0.778 18.232 19.000 0.016 0.000 0.811 263 A HN 0.708 nan 8.150 nan 0.000 0.451 264 E N -0.577 119.634 120.200 0.018 0.000 2.107 264 E HA 0.161 4.511 4.350 0.000 0.000 0.191 264 E C 2.290 178.906 176.600 0.027 0.000 0.982 264 E CA 1.651 58.061 56.400 0.018 0.000 0.809 264 E CB -1.091 28.616 29.700 0.011 0.000 0.756 264 E HN 0.998 nan 8.360 nan 0.000 0.459 265 A N 1.268 124.109 122.820 0.036 0.000 1.902 265 A HA -0.191 4.129 4.320 0.000 0.000 0.217 265 A C 2.278 179.891 177.584 0.049 0.000 1.181 265 A CA 1.847 53.913 52.037 0.048 0.000 0.623 265 A CB -0.267 18.771 19.000 0.065 0.000 0.818 265 A HN 0.394 nan 8.150 nan 0.000 0.443 266 K N -0.252 120.175 120.400 0.045 0.000 2.211 266 K HA -0.102 4.219 4.320 0.000 0.000 0.204 266 K C 2.188 178.809 176.600 0.035 0.000 1.047 266 K CA 0.928 57.241 56.287 0.042 0.000 0.935 266 K CB -0.343 32.180 32.500 0.038 0.000 0.728 266 K HN 0.481 nan 8.250 nan 0.000 0.452 267 A N 1.400 124.237 122.820 0.029 0.000 1.940 267 A HA -0.196 4.124 4.320 0.000 0.000 0.219 267 A C 1.712 179.311 177.584 0.025 0.000 1.176 267 A CA 1.325 53.376 52.037 0.024 0.000 0.631 267 A CB -0.217 18.794 19.000 0.019 0.000 0.814 267 A HN 0.332 nan 8.150 nan 0.000 0.446 268 Q N -0.871 118.946 119.800 0.029 0.000 2.222 268 Q HA 0.341 4.681 4.340 0.000 0.000 0.206 268 Q C -0.952 175.067 176.000 0.032 0.000 0.877 268 Q CA -0.127 55.693 55.803 0.027 0.000 0.958 268 Q CB 0.211 28.965 28.738 0.028 0.000 1.075 268 Q HN 0.523 nan 8.270 nan 0.000 0.483 269 L N 2.819 124.064 121.223 0.037 0.000 2.319 269 L HA 0.439 4.779 4.340 0.000 0.000 0.281 269 L C -1.936 174.958 176.870 0.040 0.000 1.005 269 L CA -1.859 53.008 54.840 0.044 0.000 0.828 269 L CB 1.094 43.186 42.059 0.056 0.000 1.227 269 L HN 0.000 nan 8.230 nan 0.000 0.415 270 P HA 0.197 nan 4.420 nan 0.000 0.274 270 P C -0.482 176.839 177.300 0.036 0.000 1.260 270 P CA -0.499 62.621 63.100 0.034 0.000 0.793 270 P CB 0.910 32.631 31.700 0.034 0.000 1.048 271 A N -0.688 122.150 122.820 0.030 0.000 2.366 271 A HA 0.487 4.807 4.320 0.000 0.000 0.249 271 A C 1.301 178.905 177.584 0.033 0.000 1.084 271 A CA 0.476 52.531 52.037 0.029 0.000 0.794 271 A CB -0.899 18.114 19.000 0.022 0.000 1.034 271 A HN 0.924 nan 8.150 nan 0.000 0.491 272 G N -0.061 108.760 108.800 0.036 0.000 2.195 272 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 272 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 272 G C 0.578 175.514 174.900 0.060 0.000 0.984 272 G CA 0.375 45.499 45.100 0.040 0.000 0.633 272 G HN 1.131 nan 8.290 nan 0.000 0.525 273 S N 0.688 116.427 115.700 0.065 0.000 2.572 273 S HA 0.425 4.895 4.470 0.000 0.000 0.279 273 S C 0.663 175.321 174.600 0.097 0.000 1.341 273 S CA 0.152 58.404 58.200 0.088 0.000 1.043 273 S CB 0.621 63.870 63.200 0.082 0.000 0.887 273 S HN 0.587 nan 8.310 nan 0.000 0.516 274 N N -0.230 118.550 118.700 0.133 0.000 2.478 274 N HA 0.530 5.270 4.740 0.000 0.000 0.275 274 N C 0.510 176.085 175.510 0.109 0.000 1.221 274 N CA -0.703 52.424 53.050 0.128 0.000 0.979 274 N CB 0.406 39.009 38.487 0.193 0.000 1.202 274 N HN 0.631 nan 8.380 nan 0.000 0.564 275 G N -0.202 108.627 108.800 0.048 0.000 2.667 275 G HA2 0.321 4.282 3.960 0.000 0.000 0.250 275 G HA3 0.321 4.282 3.960 0.000 0.000 0.250 275 G C -0.415 174.529 174.900 0.073 0.000 1.212 275 G CA -0.355 44.762 45.100 0.028 0.000 0.874 275 G HN 0.288 nan 8.290 nan 0.000 0.561 276 L N 0.068 121.345 121.223 0.090 0.000 2.360 276 L HA 0.610 4.950 4.340 0.000 0.000 0.271 276 L C 0.388 177.345 176.870 0.145 0.000 1.057 276 L CA -0.567 54.368 54.840 0.158 0.000 0.803 276 L CB 1.784 43.925 42.059 0.135 0.000 1.207 276 L HN 0.537 nan 8.230 nan 0.000 0.445 277 M N 2.759 122.503 119.600 0.240 0.000 2.464 277 M HA 0.589 5.069 4.480 0.000 0.000 0.308 277 M C -1.723 174.696 176.300 0.198 0.000 1.127 277 M CA -0.356 55.072 55.300 0.213 0.000 0.913 277 M CB 2.091 34.912 32.600 0.368 0.000 1.689 277 M HN 0.446 nan 8.290 nan 0.000 0.445 278 I N 3.262 123.923 120.570 0.152 0.000 2.389 278 I HA 0.281 4.451 4.170 0.000 0.000 0.288 278 I C -0.957 175.258 176.117 0.164 0.000 0.999 278 I CA -0.690 60.727 61.300 0.195 0.000 1.129 278 I CB 1.693 39.848 38.000 0.259 0.000 1.288 278 I HN 0.628 nan 8.210 nan 0.000 0.444 279 D N 5.565 126.076 120.400 0.185 0.000 2.295 279 D HA 0.117 4.757 4.640 0.000 0.000 0.248 279 D C 0.629 177.091 176.300 0.270 0.000 1.154 279 D CA 0.193 54.284 54.000 0.151 0.000 0.857 279 D CB 0.745 41.630 40.800 0.142 0.000 1.117 279 D HN 0.432 nan 8.370 nan 0.000 0.468 280 Y N 1.565 121.862 120.300 -0.005 0.000 2.439 280 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 280 Y C 1.668 177.556 175.900 -0.020 0.000 1.130 280 Y CA -0.121 57.947 58.100 -0.052 0.000 1.254 280 Y CB 0.366 38.783 38.460 -0.072 0.000 1.000 280 Y HN 0.329 nan 8.280 nan 0.000 0.554 290 R N 1.402 121.440 120.500 -0.770 0.000 2.159 290 R HA -0.056 4.284 4.340 0.000 0.000 0.237 290 R C 1.373 177.540 176.300 -0.223 0.000 1.131 290 R CA 2.174 57.960 56.100 -0.522 0.000 0.982 290 R CB -2.031 27.896 30.300 -0.622 0.000 0.868 290 R HN 0.560 nan 8.270 nan 0.000 0.453 291 N N 0.817 119.423 118.700 -0.156 0.000 2.443 291 N HA -0.139 4.601 4.740 0.000 0.000 0.184 291 N C 1.782 177.215 175.510 -0.128 0.000 1.037 291 N CA 1.262 54.246 53.050 -0.111 0.000 0.896 291 N CB -0.106 38.339 38.487 -0.071 0.000 0.959 291 N HN 0.727 nan 8.380 nan 0.000 0.442 292 Q N 0.096 119.852 119.800 -0.073 0.000 2.077 292 Q HA -0.136 4.205 4.340 0.000 0.000 0.206 292 Q C -0.701 175.196 176.000 -0.172 0.000 0.989 292 Q CA 1.489 57.249 55.803 -0.071 0.000 0.853 292 Q CB -1.085 27.711 28.738 0.096 0.000 0.907 292 Q HN 0.400 nan 8.270 nan 0.000 0.418 293 P HA -0.186 nan 4.420 nan 0.000 0.219 293 P C 1.049 178.239 177.300 -0.183 0.000 1.146 293 P CA 2.251 65.275 63.100 -0.127 0.000 0.808 293 P CB -0.144 31.504 31.700 -0.086 0.000 0.779 294 K N -0.469 119.812 120.400 -0.198 0.000 2.186 294 K HA 0.041 4.361 4.320 0.000 0.000 0.202 294 K C 2.040 178.461 176.600 -0.299 0.000 1.052 294 K CA 1.204 57.379 56.287 -0.187 0.000 0.965 294 K CB -1.534 30.894 32.500 -0.120 0.000 0.746 294 K HN -0.025 nan 8.250 nan 0.000 0.457 295 V N 2.456 122.058 119.914 -0.521 0.000 2.427 295 V HA -0.277 3.843 4.120 0.000 0.000 0.248 295 V C 2.440 178.047 176.094 -0.811 0.000 1.051 295 V CA 1.943 63.695 62.300 -0.912 0.000 1.048 295 V CB -0.520 30.599 31.823 -1.173 0.000 0.666 295 V HN 0.762 nan 8.190 nan 0.000 0.456 296 N N 0.341 118.583 118.700 -0.763 0.000 2.120 296 N HA -0.222 4.518 4.740 0.000 0.000 0.188 296 N C 1.479 176.866 175.510 -0.205 0.000 1.024 296 N CA 1.815 54.572 53.050 -0.488 0.000 0.852 296 N CB -0.073 38.306 38.487 -0.180 0.000 1.003 296 N HN 0.489 nan 8.380 nan 0.000 0.424 297 D N 0.541 120.837 120.400 -0.174 0.000 2.117 297 D HA -0.100 4.540 4.640 0.000 0.000 0.197 297 D C 2.100 178.366 176.300 -0.057 0.000 0.987 297 D CA 0.710 54.658 54.000 -0.087 0.000 0.829 297 D CB -0.258 40.500 40.800 -0.070 0.000 0.961 297 D HN 0.145 nan 8.370 nan 0.000 0.460 298 V N 0.935 120.812 119.914 -0.061 0.000 2.407 298 V HA -0.173 3.947 4.120 0.000 0.000 0.248 298 V C 2.611 178.724 176.094 0.032 0.000 1.055 298 V CA 0.958 63.272 62.300 0.022 0.000 1.049 298 V CB -0.259 31.651 31.823 0.144 0.000 0.662 298 V HN 0.050 nan 8.190 nan 0.000 0.455 299 V N -1.494 118.411 119.914 -0.015 0.000 2.407 299 V HA -0.196 3.924 4.120 0.000 0.000 0.245 299 V C 2.489 178.611 176.094 0.046 0.000 1.041 299 V CA 1.795 64.124 62.300 0.049 0.000 1.040 299 V CB -0.397 31.474 31.823 0.081 0.000 0.671 299 V HN 0.616 nan 8.190 nan 0.000 0.455 300 C N 0.537 119.850 119.300 0.022 0.000 2.413 300 C HA -0.161 4.299 4.460 0.000 0.000 0.276 300 C C 3.228 178.228 174.990 0.016 0.000 1.248 300 C CA 1.469 60.500 59.018 0.021 0.000 1.742 300 C CB -1.219 26.524 27.740 0.006 0.000 2.017 300 C HN 0.755 nan 8.230 nan 0.000 0.481 301 E N 0.022 120.229 120.200 0.012 0.000 2.085 301 E HA -0.296 4.054 4.350 0.000 0.000 0.194 301 E C 1.714 178.327 176.600 0.021 0.000 0.994 301 E CA 1.725 58.133 56.400 0.013 0.000 0.801 301 E CB -0.784 28.923 29.700 0.012 0.000 0.743 301 E HN 0.839 nan 8.360 nan 0.000 0.453 302 Q N -0.738 119.081 119.800 0.033 0.000 2.124 302 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 302 Q C 2.446 178.465 176.000 0.032 0.000 0.977 302 Q CA 1.460 57.285 55.803 0.037 0.000 0.850 302 Q CB -0.185 28.584 28.738 0.052 0.000 0.901 302 Q HN 0.655 nan 8.270 nan 0.000 0.429 303 I N 0.154 120.744 120.570 0.033 0.000 2.286 303 I HA -0.225 3.945 4.170 0.000 0.000 0.245 303 I C 2.325 178.452 176.117 0.016 0.000 1.104 303 I CA 0.818 62.134 61.300 0.026 0.000 1.397 303 I CB -0.350 37.667 38.000 0.029 0.000 1.072 303 I HN 0.157 nan 8.210 nan 0.000 0.417 304 A N 0.791 123.620 122.820 0.014 0.000 1.972 304 A HA -0.157 4.163 4.320 0.000 0.000 0.219 304 A C 1.708 179.297 177.584 0.008 0.000 1.169 304 A CA 1.511 53.553 52.037 0.008 0.000 0.635 304 A CB -0.512 18.491 19.000 0.005 0.000 0.810 304 A HN 0.409 nan 8.150 nan 0.000 0.446 305 N N -0.480 118.227 118.700 0.011 0.000 2.421 305 N HA 0.199 4.939 4.740 0.000 0.000 0.201 305 N C 0.937 176.453 175.510 0.011 0.000 1.198 305 N CA 0.977 54.033 53.050 0.010 0.000 0.838 305 N CB 0.398 38.891 38.487 0.011 0.000 1.011 305 N HN 0.658 nan 8.380 nan 0.000 0.463 306 G N 0.601 109.408 108.800 0.012 0.000 2.144 306 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 306 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 306 G C -0.082 174.827 174.900 0.015 0.000 0.988 306 G CA -0.331 44.776 45.100 0.012 0.000 0.659 306 G HN 0.304 nan 8.290 nan 0.000 0.522 307 E N 1.126 121.337 120.200 0.019 0.000 2.341 307 E HA 0.257 4.607 4.350 0.000 0.000 0.256 307 E C 1.310 177.924 176.600 0.022 0.000 1.125 307 E CA -0.036 56.379 56.400 0.024 0.000 0.939 307 E CB 0.021 29.741 29.700 0.033 0.000 0.991 307 E HN 0.297 nan 8.360 nan 0.000 0.458 308 N N 3.332 122.044 118.700 0.020 0.000 2.373 308 N HA 0.023 4.763 4.740 0.000 0.000 0.181 308 N C 0.756 176.277 175.510 0.019 0.000 1.082 308 N CA 0.777 53.836 53.050 0.016 0.000 0.885 308 N CB 0.389 38.884 38.487 0.013 0.000 0.977 308 N HN 0.470 nan 8.380 nan 0.000 0.462 309 A N 0.437 123.274 122.820 0.028 0.000 2.167 309 A HA 0.151 4.471 4.320 0.000 0.000 0.214 309 A C 0.945 178.553 177.584 0.040 0.000 1.151 309 A CA 0.089 52.147 52.037 0.035 0.000 0.735 309 A CB -0.181 18.845 19.000 0.043 0.000 0.802 309 A HN 0.129 nan 8.150 nan 0.000 0.467 310 I N 1.433 122.027 120.570 0.039 0.000 2.308 310 I HA 0.085 4.255 4.170 0.000 0.000 0.293 310 I C 1.353 177.479 176.117 0.014 0.000 1.078 310 I CA 0.194 61.520 61.300 0.044 0.000 1.292 310 I CB 1.227 39.264 38.000 0.060 0.000 1.423 310 I HN 0.295 nan 8.210 nan 0.000 0.493 311 T N 0.807 115.355 114.554 -0.010 0.000 3.010 311 T HA 0.358 4.708 4.350 0.000 0.000 0.257 311 T C 0.549 175.203 174.700 -0.078 0.000 1.020 311 T CA -0.180 61.890 62.100 -0.051 0.000 0.938 311 T CB 0.519 69.337 68.868 -0.082 0.000 1.049 311 T HN 0.602 nan 8.240 nan 0.000 0.522 312 G N 0.829 109.597 108.800 -0.053 0.000 2.718 312 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 312 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 312 G C -1.344 173.527 174.900 -0.048 0.000 1.421 312 G CA -0.314 44.742 45.100 -0.074 0.000 0.902 312 G HN 0.839 nan 8.290 nan 0.000 0.501 313 V N -2.523 117.316 119.914 -0.125 0.000 3.130 313 V HA 0.918 5.038 4.120 0.000 0.000 0.310 313 V C -0.455 175.469 176.094 -0.285 0.000 1.158 313 V CA -1.079 61.084 62.300 -0.229 0.000 1.029 313 V CB 1.743 33.294 31.823 -0.452 0.000 1.057 313 V HN 1.286 nan 8.190 nan 0.000 0.436 314 M N 3.880 123.281 119.600 -0.332 0.000 2.327 314 M HA 0.835 5.315 4.480 0.000 0.000 0.298 314 M C -1.872 174.247 176.300 -0.301 0.000 1.065 314 M CA -0.285 54.870 55.300 -0.242 0.000 0.916 314 M CB 0.653 33.212 32.600 -0.068 0.000 1.630 314 M HN 0.823 nan 8.290 nan 0.000 0.442 315 I N 3.409 123.842 120.570 -0.229 0.000 2.533 315 I HA 0.462 4.632 4.170 0.000 0.000 0.290 315 I C -0.188 175.882 176.117 -0.077 0.000 1.056 315 I CA -0.606 60.610 61.300 -0.141 0.000 1.057 315 I CB 2.435 40.353 38.000 -0.137 0.000 1.240 315 I HN 0.700 nan 8.210 nan 0.000 0.423 316 E N 4.916 125.098 120.200 -0.029 0.000 2.115 316 E HA 0.462 4.812 4.350 0.000 0.000 0.282 316 E C -0.767 175.835 176.600 0.002 0.000 0.987 316 E CA -0.304 56.068 56.400 -0.046 0.000 0.797 316 E CB 1.958 31.637 29.700 -0.034 0.000 1.086 316 E HN 0.491 nan 8.360 nan 0.000 0.397 317 S N 3.679 119.368 115.700 -0.019 0.000 2.556 317 S HA 0.534 5.004 4.470 0.000 0.000 0.271 317 S C -1.276 173.291 174.600 -0.055 0.000 1.135 317 S CA -0.751 57.489 58.200 0.066 0.000 0.858 317 S CB 1.825 65.154 63.200 0.216 0.000 1.114 317 S HN 0.465 nan 8.310 nan 0.000 0.468 318 N N 1.174 119.927 118.700 0.088 0.000 2.934 318 N HA 0.477 5.217 4.740 0.000 0.000 0.253 318 N C 0.757 176.441 175.510 0.290 0.000 1.466 318 N CA -0.586 52.462 53.050 -0.004 0.000 0.858 318 N CB 1.213 39.653 38.487 -0.077 0.000 1.459 318 N HN 0.601 nan 8.380 nan 0.000 0.532 319 I N 0.626 121.330 120.570 0.224 0.000 2.163 319 I HA -0.195 3.975 4.170 0.000 0.000 0.243 319 I C 0.234 176.472 176.117 0.201 0.000 1.085 319 I CA 1.190 62.624 61.300 0.223 0.000 1.347 319 I CB -0.039 38.001 38.000 0.067 0.000 1.044 319 I HN 0.350 nan 8.210 nan 0.000 0.408 320 N N 0.614 119.384 118.700 0.117 0.000 2.292 320 N HA 0.229 4.969 4.740 0.000 0.000 0.303 320 N C -0.848 174.707 175.510 0.075 0.000 1.140 320 N CA -0.588 52.526 53.050 0.106 0.000 0.788 320 N CB 1.215 39.749 38.487 0.079 0.000 1.361 320 N HN 0.177 nan 8.380 nan 0.000 0.489 321 E N -0.097 120.160 120.200 0.095 0.000 2.376 321 E HA 0.532 4.882 4.350 0.000 0.000 0.254 321 E C 0.608 177.175 176.600 -0.055 0.000 1.213 321 E CA -0.703 55.749 56.400 0.086 0.000 0.945 321 E CB 0.394 30.251 29.700 0.261 0.000 1.057 321 E HN 0.658 nan 8.360 nan 0.000 0.479 322 G N 0.844 109.437 108.800 -0.344 0.000 2.660 322 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 322 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 322 G C -0.841 173.825 174.900 -0.391 0.000 1.345 322 G CA -0.128 44.667 45.100 -0.508 0.000 0.877 322 G HN 1.144 nan 8.290 nan 0.000 0.549 323 N N -0.770 117.762 118.700 -0.279 0.000 3.157 323 N HA 0.708 5.448 4.740 0.000 0.000 0.291 323 N C -0.466 174.960 175.510 -0.139 0.000 1.515 323 N CA 0.102 53.034 53.050 -0.198 0.000 0.807 323 N CB 1.078 39.447 38.487 -0.196 0.000 1.672 323 N HN 1.456 nan 8.380 nan 0.000 0.592 324 Q N -1.869 117.847 119.800 -0.140 0.000 2.648 324 Q HA 0.673 5.013 4.340 0.000 0.000 0.300 324 Q C -0.871 175.049 176.000 -0.133 0.000 0.954 324 Q CA -1.460 54.272 55.803 -0.119 0.000 0.757 324 Q CB 1.173 29.842 28.738 -0.115 0.000 1.482 324 Q HN 0.732 nan 8.270 nan 0.000 0.437 325 G N -0.110 108.622 108.800 -0.113 0.000 2.437 325 G HA2 0.717 4.677 3.960 0.000 0.000 0.319 325 G HA3 0.717 4.677 3.960 0.000 0.000 0.319 325 G C 0.641 175.450 174.900 -0.152 0.000 1.158 325 G CA 0.017 45.044 45.100 -0.121 0.000 0.899 325 G HN 1.488 nan 8.290 nan 0.000 0.502 336 Y N 1.244 121.555 120.300 0.018 0.000 2.442 336 Y HA 0.398 4.948 4.550 0.000 0.000 0.330 336 Y C 1.549 177.468 175.900 0.031 0.000 1.129 336 Y CA 1.300 59.414 58.100 0.023 0.000 1.365 336 Y CB 1.040 39.504 38.460 0.007 0.000 1.233 336 Y HN 1.808 nan 8.280 nan 0.000 0.529 337 G N 3.587 111.991 108.800 -0.659 0.000 2.179 337 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 337 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 337 G C -0.877 173.930 174.900 -0.156 0.000 1.010 337 G CA 0.319 45.121 45.100 -0.497 0.000 0.736 337 G HN 0.696 nan 8.290 nan 0.000 0.513 338 V N 0.266 120.139 119.914 -0.069 0.000 2.540 338 V HA 0.697 4.817 4.120 0.000 0.000 0.302 338 V C 0.911 176.978 176.094 -0.044 0.000 1.035 338 V CA -0.175 62.097 62.300 -0.046 0.000 0.873 338 V CB 1.760 33.556 31.823 -0.044 0.000 0.992 338 V HN 0.606 nan 8.190 nan 0.000 0.428 339 S N 3.698 119.348 115.700 -0.082 0.000 2.558 339 S HA 0.170 4.640 4.470 0.000 0.000 0.288 339 S C 1.001 175.486 174.600 -0.192 0.000 1.318 339 S CA -0.028 58.115 58.200 -0.094 0.000 1.056 339 S CB 0.213 63.348 63.200 -0.108 0.000 0.853 339 S HN 0.705 nan 8.310 nan 0.000 0.505 340 I N 1.824 122.219 120.570 -0.291 0.000 3.956 340 I HA 0.215 4.385 4.170 0.000 0.000 0.333 340 I C 0.934 176.949 176.117 -0.169 0.000 1.302 340 I CA -0.139 60.948 61.300 -0.354 0.000 1.122 340 I CB -0.424 37.167 38.000 -0.683 0.000 1.013 340 I HN 0.656 nan 8.210 nan 0.000 0.405 341 T N -1.954 112.569 114.554 -0.053 0.000 1.938 341 T HA 0.290 4.640 4.350 0.000 0.000 0.190 341 T C 0.180 174.866 174.700 -0.024 0.000 0.738 341 T CA -0.316 61.799 62.100 0.026 0.000 1.390 341 T CB -0.325 68.629 68.868 0.143 0.000 3.294 341 T HN -0.006 nan 8.240 nan 0.000 0.416 342 D N 1.975 122.370 120.400 -0.009 0.000 2.382 342 D HA 0.517 5.157 4.640 0.000 0.000 0.240 342 D C 0.012 176.233 176.300 -0.131 0.000 1.146 342 D CA -0.002 53.970 54.000 -0.047 0.000 0.897 342 D CB 0.622 41.417 40.800 -0.009 0.000 1.197 342 D HN 0.803 nan 8.370 nan 0.000 0.432 343 A N 1.219 123.908 122.820 -0.218 0.000 2.401 343 A HA 0.399 4.719 4.320 0.000 0.000 0.259 343 A C -0.133 177.218 177.584 -0.388 0.000 1.103 343 A CA -0.391 51.340 52.037 -0.509 0.000 0.789 343 A CB 0.191 18.608 19.000 -0.972 0.000 1.035 343 A HN 0.615 nan 8.150 nan 0.000 0.491 344 C N 2.303 121.399 119.300 -0.341 0.000 2.529 344 C HA 0.628 5.088 4.460 0.000 0.000 0.329 344 C C 0.762 175.800 174.990 0.080 0.000 1.194 344 C CA -0.754 58.216 59.018 -0.080 0.000 1.779 344 C CB 0.705 28.405 27.740 -0.066 0.000 2.322 344 C HN 0.867 nan 8.230 nan 0.000 0.500 345 I N 1.209 121.909 120.570 0.217 0.000 3.060 345 I HA 0.563 4.733 4.170 0.000 0.000 0.285 345 I C 0.621 176.843 176.117 0.176 0.000 1.190 345 I CA 0.311 61.749 61.300 0.230 0.000 1.363 345 I CB 0.018 38.115 38.000 0.162 0.000 1.396 345 I HN 0.702 nan 8.210 nan 0.000 0.607 346 G N 1.772 110.678 108.800 0.177 0.000 2.557 346 G HA2 0.121 4.081 3.960 0.000 0.000 0.302 346 G HA3 0.121 4.081 3.960 0.000 0.000 0.302 346 G C 0.063 175.106 174.900 0.237 0.000 1.311 346 G CA -0.720 44.507 45.100 0.211 0.000 1.030 346 G HN 1.060 nan 8.290 nan 0.000 0.509 347 W N 0.072 121.431 121.300 0.099 0.000 2.358 347 W HA -0.082 4.578 4.660 0.000 0.000 0.303 347 W C 2.124 178.665 176.519 0.038 0.000 1.208 347 W CA 2.124 59.513 57.345 0.073 0.000 1.274 347 W CB -0.034 29.452 29.460 0.044 0.000 1.138 347 W HN 0.663 nan 8.180 nan 0.000 0.515 348 E N 0.207 120.402 120.200 -0.008 0.000 2.170 348 E HA -0.117 4.233 4.350 0.000 0.000 0.191 348 E C 1.645 178.120 176.600 -0.209 0.000 0.981 348 E CA 1.617 57.919 56.400 -0.163 0.000 0.830 348 E CB -1.379 28.350 29.700 0.048 0.000 0.775 348 E HN 0.296 nan 8.360 nan 0.000 0.470 349 T N 0.635 115.125 114.554 -0.107 0.000 2.833 349 T HA -0.135 4.215 4.350 0.000 0.000 0.269 349 T C 2.198 176.796 174.700 -0.170 0.000 1.054 349 T CA 1.630 63.671 62.100 -0.097 0.000 1.135 349 T CB -0.317 68.540 68.868 -0.018 0.000 0.869 349 T HN 0.507 nan 8.240 nan 0.000 0.466 350 T N 1.532 115.929 114.554 -0.262 0.000 2.737 350 T HA -0.053 4.298 4.350 0.000 0.000 0.265 350 T C 1.905 176.331 174.700 -0.455 0.000 1.038 350 T CA 1.040 62.960 62.100 -0.300 0.000 1.144 350 T CB -0.191 68.500 68.868 -0.294 0.000 0.866 350 T HN 0.475 nan 8.240 nan 0.000 0.434 351 E N 0.985 120.724 120.200 -0.769 0.000 2.058 351 E HA -0.204 4.146 4.350 0.000 0.000 0.194 351 E C 2.467 178.879 176.600 -0.314 0.000 0.997 351 E CA 1.584 57.605 56.400 -0.630 0.000 0.801 351 E CB -0.316 28.957 29.700 -0.711 0.000 0.746 351 E HN 0.677 nan 8.360 nan 0.000 0.450 352 D N 0.026 120.274 120.400 -0.253 0.000 2.127 352 D HA -0.186 4.454 4.640 0.000 0.000 0.190 352 D C 2.020 178.251 176.300 -0.115 0.000 1.000 352 D CA 1.976 55.887 54.000 -0.148 0.000 0.839 352 D CB -1.018 39.714 40.800 -0.114 0.000 0.955 352 D HN 0.098 nan 8.370 nan 0.000 0.446 353 V N 0.219 120.067 119.914 -0.111 0.000 2.287 353 V HA -0.167 3.953 4.120 0.000 0.000 0.248 353 V C 2.903 178.967 176.094 -0.050 0.000 1.053 353 V CA 1.580 63.849 62.300 -0.053 0.000 1.027 353 V CB -0.411 31.403 31.823 -0.014 0.000 0.646 353 V HN 0.549 nan 8.190 nan 0.000 0.447 354 L N -0.888 120.278 121.223 -0.096 0.000 2.083 354 L HA -0.148 4.192 4.340 0.000 0.000 0.209 354 L C 2.804 179.632 176.870 -0.070 0.000 1.083 354 L CA 1.462 56.251 54.840 -0.086 0.000 0.752 354 L CB -0.517 41.466 42.059 -0.126 0.000 0.899 354 L HN 0.252 nan 8.230 nan 0.000 0.433 355 R N 0.290 120.740 120.500 -0.083 0.000 2.092 355 R HA -0.154 4.186 4.340 0.000 0.000 0.231 355 R C 2.582 178.856 176.300 -0.043 0.000 1.119 355 R CA 1.585 57.649 56.100 -0.060 0.000 0.970 355 R CB -0.372 29.888 30.300 -0.067 0.000 0.864 355 R HN 0.332 nan 8.270 nan 0.000 0.440 356 K N 1.404 121.779 120.400 -0.042 0.000 2.057 356 K HA -0.028 4.293 4.320 0.000 0.000 0.206 356 K C 1.991 178.582 176.600 -0.015 0.000 1.050 356 K CA 0.977 57.248 56.287 -0.027 0.000 0.935 356 K CB -0.873 31.610 32.500 -0.029 0.000 0.715 356 K HN 0.151 nan 8.250 nan 0.000 0.439 357 L N -0.173 121.044 121.223 -0.010 0.000 2.046 357 L HA -0.110 4.230 4.340 0.000 0.000 0.208 357 L C 2.916 179.780 176.870 -0.010 0.000 1.077 357 L CA 1.546 56.387 54.840 0.003 0.000 0.747 357 L CB -0.427 41.634 42.059 0.003 0.000 0.896 357 L HN 0.473 nan 8.230 nan 0.000 0.432 358 A N -0.365 122.442 122.820 -0.021 0.000 1.902 358 A HA -0.165 4.155 4.320 0.000 0.000 0.217 358 A C 2.422 179.996 177.584 -0.016 0.000 1.181 358 A CA 1.577 53.601 52.037 -0.021 0.000 0.623 358 A CB -0.687 18.298 19.000 -0.026 0.000 0.818 358 A HN 0.527 nan 8.150 nan 0.000 0.443 359 A N -0.085 122.725 122.820 -0.016 0.000 1.933 359 A HA 0.163 4.483 4.320 0.000 0.000 0.218 359 A C 2.471 180.050 177.584 -0.008 0.000 1.175 359 A CA 1.973 54.002 52.037 -0.013 0.000 0.628 359 A CB -0.966 18.025 19.000 -0.014 0.000 0.814 359 A HN 1.079 nan 8.150 nan 0.000 0.444 360 A N -0.675 122.142 122.820 -0.005 0.000 1.978 360 A HA -0.001 4.319 4.320 0.000 0.000 0.220 360 A C 2.202 179.786 177.584 -0.000 0.000 1.170 360 A CA 1.770 53.807 52.037 -0.000 0.000 0.636 360 A CB -0.751 18.252 19.000 0.006 0.000 0.810 360 A HN 0.367 nan 8.150 nan 0.000 0.448 361 V N -0.300 119.612 119.914 -0.004 0.000 2.379 361 V HA -0.220 3.900 4.120 0.000 0.000 0.245 361 V C 2.619 178.709 176.094 -0.006 0.000 1.044 361 V CA 2.040 64.337 62.300 -0.006 0.000 1.036 361 V CB -0.705 31.111 31.823 -0.012 0.000 0.664 361 V HN 0.534 nan 8.190 nan 0.000 0.453 362 R N -0.576 119.920 120.500 -0.007 0.000 2.083 362 R HA -0.220 4.120 4.340 0.000 0.000 0.237 362 R C 2.455 178.752 176.300 -0.004 0.000 1.137 362 R CA 1.616 57.712 56.100 -0.006 0.000 0.951 362 R CB -0.442 29.854 30.300 -0.007 0.000 0.851 362 R HN 0.356 nan 8.270 nan 0.000 0.434 363 Q N 0.837 120.635 119.800 -0.003 0.000 2.112 363 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 363 Q C 1.923 177.923 176.000 0.000 0.000 0.987 363 Q CA 1.672 57.474 55.803 -0.002 0.000 0.858 363 Q CB -0.247 28.490 28.738 -0.001 0.000 0.905 363 Q HN 0.228 nan 8.270 nan 0.000 0.420 364 R N -0.447 120.053 120.500 0.001 0.000 2.075 364 R HA -0.052 4.288 4.340 0.000 0.000 0.232 364 R C 2.285 178.585 176.300 0.001 0.000 1.126 364 R CA 1.086 57.187 56.100 0.002 0.000 0.963 364 R CB 0.020 30.322 30.300 0.003 0.000 0.858 364 R HN 0.138 nan 8.270 nan 0.000 0.435 365 R N 0.357 120.857 120.500 -0.001 0.000 2.112 365 R HA -0.183 4.157 4.340 0.000 0.000 0.242 365 R C 2.169 178.468 176.300 -0.000 0.000 1.137 365 R CA 1.996 58.095 56.100 -0.001 0.000 0.944 365 R CB -0.274 30.024 30.300 -0.003 0.000 0.857 365 R HN 0.194 nan 8.270 nan 0.000 0.435 366 E N 0.134 120.334 120.200 -0.000 0.000 2.065 366 E HA -0.197 4.153 4.350 0.000 0.000 0.201 366 E C 2.097 178.698 176.600 0.001 0.000 1.016 366 E CA 1.500 57.900 56.400 0.000 0.000 0.818 366 E CB -0.629 29.071 29.700 -0.000 0.000 0.749 366 E HN 0.172 nan 8.360 nan 0.000 0.453 367 V N 1.468 121.383 119.914 0.002 0.000 2.295 367 V HA -0.325 3.795 4.120 0.000 0.000 0.246 367 V C 2.360 178.456 176.094 0.003 0.000 1.049 367 V CA 2.317 64.619 62.300 0.003 0.000 1.024 367 V CB -1.796 30.029 31.823 0.004 0.000 0.648 367 V HN 0.479 nan 8.190 nan 0.000 0.447 368 N N -0.125 118.577 118.700 0.003 0.000 2.503 368 N HA 0.060 4.800 4.740 0.000 0.000 0.189 368 N C 0.876 176.388 175.510 0.003 0.000 1.048 368 N CA 3.067 56.119 53.050 0.003 0.000 0.905 368 N CB -0.404 38.085 38.487 0.003 0.000 0.951 368 N HN 1.090 nan 8.380 nan 0.000 0.446 369 K N -4.054 116.348 120.400 0.002 0.000 7.473 369 K HA 0.567 4.887 4.320 0.000 0.000 0.448 369 K C 0.310 176.911 176.600 0.002 0.000 1.633 369 K CA 1.622 57.911 56.287 0.002 0.000 1.003 369 K CB -1.837 30.665 32.500 0.003 0.000 1.153 369 K HN 2.086 nan 8.250 nan 0.000 0.393 370 K N 0.000 120.401 120.400 0.002 0.000 2.780 370 K HA 0.000 4.320 4.320 0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543