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 3opn_1_A DATA FIRST_RESID 33 DATA SEQUENCE KLRYVSRGGL KLEKALKEFH LEINGKTCLD IGSSTGGFTD VXLQNGAKLV DATA SEQUENCE YALDVGTNQL AWKIRSDERV VVXEQFNFRN AVLADFEQGR PSFTSIDVSF DATA SEQUENCE ISLDLILPPL YEILEKNGEV AALIKPQFEA GREQVGXNGI IRDPKVHQXT DATA SEQUENCE IEKVLKTATQ LGFSVKGLTF SPIKGGAGNV EFLVHLLKDG KAEIAQQVNI DATA SEQUENCE ESVLQKESE 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 33 K HA 0.000 nan 4.320 nan 0.000 0.191 33 K C 0.000 176.559 176.600 -0.069 0.000 0.988 33 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 33 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 34 L N 3.084 124.274 121.223 -0.056 0.000 2.342 34 L HA 0.345 4.686 4.340 0.001 0.000 0.285 34 L C 1.662 178.465 176.870 -0.111 0.000 1.095 34 L CA -0.402 54.402 54.840 -0.060 0.000 0.843 34 L CB 0.716 42.766 42.059 -0.015 0.000 1.201 34 L HN 0.438 nan 8.230 nan 0.000 0.445 35 R N 2.885 123.248 120.500 -0.228 0.000 2.115 35 R HA -0.048 4.293 4.340 0.001 0.000 0.226 35 R C -0.304 175.754 176.300 -0.403 0.000 1.100 35 R CA 0.898 56.758 56.100 -0.399 0.000 0.980 35 R CB 0.119 30.069 30.300 -0.583 0.000 0.875 35 R HN 0.309 nan 8.270 nan 0.000 0.445 36 Y N -0.488 119.810 120.300 -0.003 0.000 2.587 36 Y HA 0.255 4.805 4.550 0.001 0.000 0.337 36 Y C 1.082 176.995 175.900 0.022 0.000 1.065 36 Y CA -1.642 56.464 58.100 0.009 0.000 1.126 36 Y CB 1.858 40.326 38.460 0.012 0.000 1.279 36 Y HN -0.182 nan 8.280 nan 0.000 0.489 37 V N -1.555 118.488 119.914 0.215 0.000 3.380 37 V HA 0.151 4.271 4.120 0.001 0.000 0.268 37 V C 0.234 176.404 176.094 0.127 0.000 1.168 37 V CA 0.904 63.285 62.300 0.135 0.000 1.156 37 V CB -1.123 30.769 31.823 0.115 0.000 0.785 37 V HN 0.641 nan 8.190 nan 0.000 0.487 38 S N -1.223 114.569 115.700 0.153 0.000 2.588 38 S HA 0.513 4.984 4.470 0.001 0.000 0.269 38 S C 0.162 174.847 174.600 0.142 0.000 1.157 38 S CA -0.793 57.481 58.200 0.123 0.000 0.824 38 S CB 1.644 64.905 63.200 0.101 0.000 1.126 38 S HN 0.143 nan 8.310 nan 0.000 0.464 39 R N 0.293 120.859 120.500 0.111 0.000 2.237 39 R HA 0.061 4.402 4.340 0.001 0.000 0.219 39 R C 2.225 178.583 176.300 0.097 0.000 1.080 39 R CA 1.150 57.313 56.100 0.105 0.000 0.995 39 R CB -0.814 29.530 30.300 0.074 0.000 0.875 39 R HN 0.846 nan 8.270 nan 0.000 0.462 40 G N 0.541 109.409 108.800 0.114 0.000 2.450 40 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 40 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 40 G C 1.448 176.442 174.900 0.157 0.000 1.130 40 G CA 0.871 46.083 45.100 0.186 0.000 0.760 40 G HN 0.456 nan 8.290 nan 0.000 0.557 41 G N 0.813 109.611 108.800 -0.002 0.000 2.462 41 G HA2 -0.141 3.820 3.960 0.001 0.000 0.220 41 G HA3 -0.141 3.820 3.960 0.001 0.000 0.220 41 G C 1.717 176.336 174.900 -0.468 0.000 1.121 41 G CA 0.592 45.444 45.100 -0.414 0.000 0.758 41 G HN 0.455 nan 8.290 nan 0.000 0.559 42 L N -0.368 120.781 121.223 -0.124 0.000 2.191 42 L HA -0.061 4.280 4.340 0.001 0.000 0.212 42 L C 2.901 179.678 176.870 -0.155 0.000 1.103 42 L CA 1.106 55.908 54.840 -0.063 0.000 0.769 42 L CB -0.246 41.826 42.059 0.022 0.000 0.908 42 L HN 0.234 nan 8.230 nan 0.000 0.438 43 K N -0.156 120.148 120.400 -0.160 0.000 2.001 43 K HA -0.175 4.146 4.320 0.001 0.000 0.208 43 K C 1.992 178.359 176.600 -0.388 0.000 1.048 43 K CA 1.022 57.201 56.287 -0.181 0.000 0.932 43 K CB -0.292 32.226 32.500 0.031 0.000 0.715 43 K HN 0.039 nan 8.250 nan 0.000 0.437 44 L N 2.110 122.894 121.223 -0.732 0.000 2.141 44 L HA -0.136 4.205 4.340 0.001 0.000 0.209 44 L C 2.245 178.843 176.870 -0.454 0.000 1.094 44 L CA 1.673 56.060 54.840 -0.755 0.000 0.763 44 L CB -0.390 40.997 42.059 -1.120 0.000 0.908 44 L HN 0.216 nan 8.230 nan 0.000 0.437 45 E N -0.384 119.570 120.200 -0.410 0.000 2.058 45 E HA -0.326 4.025 4.350 0.001 0.000 0.194 45 E C 2.244 178.690 176.600 -0.256 0.000 0.997 45 E CA 1.666 57.907 56.400 -0.265 0.000 0.801 45 E CB -0.120 29.498 29.700 -0.137 0.000 0.746 45 E HN 0.522 nan 8.360 nan 0.000 0.450 46 K N -0.047 120.184 120.400 -0.282 0.000 2.057 46 K HA -0.127 4.194 4.320 0.001 0.000 0.206 46 K C 2.051 178.373 176.600 -0.465 0.000 1.050 46 K CA 1.086 57.173 56.287 -0.333 0.000 0.935 46 K CB -0.174 32.124 32.500 -0.336 0.000 0.715 46 K HN 0.161 nan 8.250 nan 0.000 0.439 47 A N 1.610 124.151 122.820 -0.466 0.000 1.877 47 A HA -0.140 4.181 4.320 0.001 0.000 0.216 47 A C 2.127 179.452 177.584 -0.433 0.000 1.186 47 A CA 1.335 53.019 52.037 -0.589 0.000 0.620 47 A CB -0.666 18.209 19.000 -0.209 0.000 0.822 47 A HN 0.320 nan 8.150 nan 0.000 0.443 48 L N -0.646 120.403 121.223 -0.290 0.000 2.012 48 L HA -0.235 4.105 4.340 0.001 0.000 0.210 48 L C 2.703 179.414 176.870 -0.264 0.000 1.073 48 L CA 2.170 56.864 54.840 -0.242 0.000 0.748 48 L CB -0.570 41.350 42.059 -0.232 0.000 0.891 48 L HN 0.541 nan 8.230 nan 0.000 0.431 49 K N 0.039 120.261 120.400 -0.298 0.000 2.001 49 K HA -0.178 4.142 4.320 0.001 0.000 0.208 49 K C 2.039 178.356 176.600 -0.472 0.000 1.048 49 K CA 1.281 57.384 56.287 -0.306 0.000 0.932 49 K CB 0.089 32.441 32.500 -0.248 0.000 0.715 49 K HN 0.151 nan 8.250 nan 0.000 0.437 50 E N -0.106 119.772 120.200 -0.537 0.000 2.150 50 E HA -0.126 4.225 4.350 0.001 0.000 0.193 50 E C 1.655 177.971 176.600 -0.472 0.000 0.985 50 E CA 0.926 56.983 56.400 -0.571 0.000 0.814 50 E CB -0.009 29.290 29.700 -0.667 0.000 0.752 50 E HN 0.340 nan 8.360 nan 0.000 0.466 51 F N -0.192 119.554 119.950 -0.339 0.000 2.727 51 F HA 0.132 4.660 4.527 0.002 0.000 0.302 51 F C 0.148 175.861 175.800 -0.145 0.000 1.097 51 F CA -0.186 57.690 58.000 -0.208 0.000 1.330 51 F CB -0.777 38.019 39.000 -0.341 0.000 1.084 51 F HN 0.059 nan 8.300 nan 0.000 0.578 52 H N -0.684 118.413 119.070 0.045 0.000 2.692 52 H HA -0.169 4.388 4.556 0.001 0.000 0.316 52 H C -0.211 175.095 175.328 -0.036 0.000 1.176 52 H CA -0.034 56.015 56.048 0.001 0.000 1.142 52 H CB -2.084 27.701 29.762 0.037 0.000 1.475 52 H HN 0.153 nan 8.280 nan 0.000 0.423 53 L N 0.982 122.173 121.223 -0.054 0.000 2.350 53 L HA 0.279 4.620 4.340 0.001 0.000 0.275 53 L C 0.649 177.413 176.870 -0.176 0.000 1.099 53 L CA -0.286 54.466 54.840 -0.147 0.000 0.808 53 L CB 0.849 42.737 42.059 -0.284 0.000 1.149 53 L HN 0.227 nan 8.230 nan 0.000 0.442 54 E N 3.727 123.826 120.200 -0.168 0.000 2.145 54 E HA 0.274 4.625 4.350 0.001 0.000 0.270 54 E C 0.306 176.775 176.600 -0.218 0.000 0.906 54 E CA -0.430 55.880 56.400 -0.150 0.000 0.761 54 E CB 2.441 32.099 29.700 -0.070 0.000 1.116 54 E HN 0.444 nan 8.360 nan 0.000 0.408 55 I N 1.045 121.477 120.570 -0.229 0.000 3.526 55 I HA -0.025 4.146 4.170 0.001 0.000 0.294 55 I C 0.758 176.808 176.117 -0.111 0.000 1.229 55 I CA -0.064 61.094 61.300 -0.237 0.000 1.408 55 I CB -0.394 37.452 38.000 -0.257 0.000 1.127 55 I HN 0.396 nan 8.210 nan 0.000 0.439 56 N N 2.062 120.710 118.700 -0.087 0.000 2.301 56 N HA 0.081 4.821 4.740 0.001 0.000 0.267 56 N C 1.227 176.718 175.510 -0.033 0.000 1.304 56 N CA 1.556 54.575 53.050 -0.051 0.000 0.851 56 N CB 0.236 38.697 38.487 -0.043 0.000 1.070 56 N HN 0.478 nan 8.380 nan 0.000 0.483 57 G N 2.087 110.874 108.800 -0.023 0.000 2.176 57 G HA2 -0.279 3.682 3.960 0.001 0.000 0.253 57 G HA3 -0.279 3.682 3.960 0.001 0.000 0.253 57 G C -0.046 174.854 174.900 0.000 0.000 0.979 57 G CA 0.258 45.352 45.100 -0.011 0.000 0.641 57 G HN 0.624 nan 8.290 nan 0.000 0.530 58 K N 0.726 121.127 120.400 0.002 0.000 2.118 58 K HA 0.520 4.841 4.320 0.001 0.000 0.267 58 K C -0.020 176.606 176.600 0.044 0.000 0.991 58 K CA -0.281 56.025 56.287 0.030 0.000 0.916 58 K CB 0.988 33.513 32.500 0.042 0.000 1.041 58 K HN 0.065 nan 8.250 nan 0.000 0.455 59 T N 2.130 116.722 114.554 0.063 0.000 2.761 59 T HA 0.180 4.531 4.350 0.001 0.000 0.296 59 T C -0.266 174.512 174.700 0.130 0.000 0.934 59 T CA -0.321 61.821 62.100 0.070 0.000 1.091 59 T CB -0.094 68.828 68.868 0.090 0.000 0.896 59 T HN 0.496 nan 8.240 nan 0.000 0.515 60 C N 3.810 123.189 119.300 0.131 0.000 2.562 60 C HA 0.804 5.264 4.460 0.001 0.000 0.332 60 C C -0.287 174.829 174.990 0.209 0.000 1.201 60 C CA -0.994 58.141 59.018 0.196 0.000 1.803 60 C CB 1.160 29.037 27.740 0.229 0.000 2.328 60 C HN 0.803 nan 8.230 nan 0.000 0.500 61 L N 2.301 123.609 121.223 0.141 0.000 2.381 61 L HA 0.628 4.969 4.340 0.001 0.000 0.274 61 L C -1.083 175.810 176.870 0.038 0.000 0.988 61 L CA 0.184 55.096 54.840 0.120 0.000 0.824 61 L CB 1.362 43.405 42.059 -0.026 0.000 1.263 61 L HN 0.675 nan 8.230 nan 0.000 0.410 62 D N 5.268 125.714 120.400 0.076 0.000 2.460 62 D HA 0.354 4.995 4.640 0.001 0.000 0.232 62 D C -0.696 175.589 176.300 -0.025 0.000 1.079 62 D CA -0.096 53.931 54.000 0.044 0.000 0.864 62 D CB 0.563 41.420 40.800 0.095 0.000 1.048 62 D HN 0.520 nan 8.370 nan 0.000 0.523 63 I N 2.964 123.460 120.570 -0.123 0.000 2.301 63 I HA 0.388 4.559 4.170 0.001 0.000 0.292 63 I C 1.218 177.243 176.117 -0.153 0.000 1.046 63 I CA -0.364 60.825 61.300 -0.185 0.000 1.282 63 I CB 1.218 38.971 38.000 -0.411 0.000 1.409 63 I HN 0.683 nan 8.210 nan 0.000 0.484 64 G N 3.711 112.458 108.800 -0.088 0.000 2.356 64 G HA2 -0.230 3.730 3.960 0.001 0.000 0.233 64 G HA3 -0.230 3.730 3.960 0.001 0.000 0.233 64 G C 0.679 175.507 174.900 -0.120 0.000 1.105 64 G CA 0.187 45.231 45.100 -0.094 0.000 0.861 64 G HN 0.597 nan 8.290 nan 0.000 0.493 65 S N -0.476 115.189 115.700 -0.060 0.000 2.387 65 S HA -0.021 4.450 4.470 0.001 0.000 0.230 65 S C 2.044 176.618 174.600 -0.043 0.000 1.035 65 S CA 2.014 60.189 58.200 -0.042 0.000 1.014 65 S CB -0.212 62.999 63.200 0.019 0.000 0.836 65 S HN 2.031 nan 8.310 nan 0.000 0.466 66 S N -0.306 115.380 115.700 -0.024 0.000 4.054 66 S HA -0.305 4.165 4.470 0.001 0.000 0.618 66 S C 1.375 175.984 174.600 0.016 0.000 2.026 66 S CA 1.858 60.053 58.200 -0.009 0.000 4.205 66 S CB -1.717 61.461 63.200 -0.037 0.000 0.233 66 S HN 0.515 nan 8.310 nan 0.000 0.612 67 T N 1.652 116.220 114.554 0.022 0.000 2.962 67 T HA 0.336 4.686 4.350 0.001 0.000 0.270 67 T C 1.560 176.298 174.700 0.062 0.000 1.088 67 T CA 1.873 64.001 62.100 0.048 0.000 1.127 67 T CB -0.552 68.349 68.868 0.055 0.000 0.883 67 T HN 1.882 nan 8.240 nan 0.000 0.493 68 G N -0.011 108.822 108.800 0.055 0.000 2.154 68 G HA2 -0.132 3.829 3.960 0.001 0.000 0.186 68 G HA3 -0.132 3.829 3.960 0.001 0.000 0.186 68 G C 0.995 175.959 174.900 0.107 0.000 1.000 68 G CA 0.172 45.318 45.100 0.076 0.000 0.664 68 G HN 0.582 nan 8.290 nan 0.000 0.513 69 G N 0.478 109.353 108.800 0.125 0.000 2.476 69 G HA2 -0.030 3.930 3.960 0.001 0.000 0.218 69 G HA3 -0.030 3.930 3.960 0.001 0.000 0.218 69 G C 1.480 176.476 174.900 0.159 0.000 1.164 69 G CA 1.758 46.944 45.100 0.142 0.000 0.768 69 G HN 0.388 nan 8.290 nan 0.000 0.560 70 F N 1.385 121.289 119.950 -0.076 0.000 2.113 70 F HA 0.005 4.532 4.527 0.001 0.000 0.297 70 F C 3.105 178.882 175.800 -0.037 0.000 1.103 70 F CA 1.398 59.355 58.000 -0.072 0.000 1.248 70 F CB -1.119 37.862 39.000 -0.031 0.000 0.999 70 F HN 0.047 nan 8.300 nan 0.000 0.475 71 T N -0.599 114.073 114.554 0.196 0.000 2.720 71 T HA -0.232 4.119 4.350 0.001 0.000 0.268 71 T C 1.677 176.422 174.700 0.075 0.000 1.037 71 T CA 1.751 63.923 62.100 0.119 0.000 1.144 71 T CB -0.408 68.518 68.868 0.096 0.000 0.864 71 T HN 0.153 nan 8.240 nan 0.000 0.444 72 D N 0.912 121.356 120.400 0.073 0.000 2.092 72 D HA -0.068 4.573 4.640 0.001 0.000 0.193 72 D C 1.121 177.453 176.300 0.053 0.000 0.994 72 D CA 0.512 54.560 54.000 0.079 0.000 0.828 72 D CB -0.562 40.314 40.800 0.128 0.000 0.963 72 D HN 0.119 nan 8.370 nan 0.000 0.450 76 Q N 1.028 120.847 119.800 0.032 0.000 2.291 76 Q HA 0.007 4.348 4.340 0.001 0.000 0.205 76 Q C 0.837 176.841 176.000 0.007 0.000 0.970 76 Q CA 0.992 56.815 55.803 0.034 0.000 0.876 76 Q CB 0.082 28.876 28.738 0.094 0.000 0.935 76 Q HN 0.451 nan 8.270 nan 0.000 0.455 77 N N -0.808 117.884 118.700 -0.013 0.000 2.235 77 N HA 0.069 4.809 4.740 0.001 0.000 0.209 77 N C 0.403 175.884 175.510 -0.049 0.000 1.122 77 N CA 0.732 53.756 53.050 -0.043 0.000 0.845 77 N CB 1.492 39.930 38.487 -0.081 0.000 1.004 77 N HN 0.332 nan 8.380 nan 0.000 0.499 78 G N 0.678 109.458 108.800 -0.032 0.000 2.144 78 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 78 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 78 G C 0.315 175.198 174.900 -0.027 0.000 0.988 78 G CA -0.036 45.046 45.100 -0.029 0.000 0.659 78 G HN 0.521 nan 8.290 nan 0.000 0.522 79 A N 0.048 122.853 122.820 -0.025 0.000 2.603 79 A HA 0.434 4.754 4.320 0.001 0.000 0.235 79 A C 1.431 179.006 177.584 -0.014 0.000 1.035 79 A CA 1.787 53.817 52.037 -0.012 0.000 0.755 79 A CB 0.212 19.217 19.000 0.008 0.000 0.954 79 A HN 0.807 nan 8.150 nan 0.000 0.511 80 K N 1.284 121.677 120.400 -0.013 0.000 2.116 80 K HA 0.215 4.535 4.320 0.001 0.000 0.203 80 K C 0.218 176.794 176.600 -0.040 0.000 1.052 80 K CA 1.090 57.365 56.287 -0.020 0.000 0.952 80 K CB -0.067 32.426 32.500 -0.012 0.000 0.729 80 K HN 0.688 nan 8.250 nan 0.000 0.446 81 L N 0.168 121.359 121.223 -0.054 0.000 2.545 81 L HA 0.382 4.722 4.340 0.001 0.000 0.258 81 L C -1.984 174.817 176.870 -0.116 0.000 0.942 81 L CA -0.900 53.870 54.840 -0.117 0.000 0.855 81 L CB 2.331 44.274 42.059 -0.194 0.000 1.374 81 L HN -0.258 nan 8.230 nan 0.000 0.411 82 V N 3.625 123.463 119.914 -0.127 0.000 2.483 82 V HA 0.387 4.508 4.120 0.001 0.000 0.297 82 V C -1.122 174.927 176.094 -0.075 0.000 1.027 82 V CA -0.484 61.787 62.300 -0.049 0.000 0.855 82 V CB 1.479 33.319 31.823 0.029 0.000 0.995 82 V HN 0.526 nan 8.190 nan 0.000 0.424 83 Y N 2.868 123.213 120.300 0.076 0.000 2.436 83 Y HA 0.552 5.102 4.550 0.001 0.000 0.343 83 Y C 0.769 176.705 175.900 0.060 0.000 1.008 83 Y CA -0.231 57.920 58.100 0.084 0.000 1.241 83 Y CB 1.058 39.624 38.460 0.176 0.000 1.153 83 Y HN 0.707 nan 8.280 nan 0.000 0.521 84 A N 5.627 128.552 122.820 0.175 0.000 2.273 84 A HA 0.648 4.969 4.320 0.001 0.000 0.320 84 A C -1.133 176.505 177.584 0.089 0.000 1.358 84 A CA -0.538 51.564 52.037 0.109 0.000 0.910 84 A CB -0.136 18.911 19.000 0.077 0.000 1.159 84 A HN 0.653 nan 8.150 nan 0.000 0.526 85 L N 2.681 123.953 121.223 0.083 0.000 2.322 85 L HA 0.561 4.902 4.340 0.001 0.000 0.281 85 L C -0.531 176.398 176.870 0.099 0.000 1.014 85 L CA 0.241 55.136 54.840 0.092 0.000 0.815 85 L CB 1.878 44.022 42.059 0.141 0.000 1.247 85 L HN 0.609 nan 8.230 nan 0.000 0.421 86 D N 1.788 122.267 120.400 0.131 0.000 2.964 86 D HA 0.135 4.776 4.640 0.001 0.000 0.234 86 D C 0.453 176.840 176.300 0.144 0.000 1.223 86 D CA -0.392 53.672 54.000 0.107 0.000 0.889 86 D CB 3.094 43.935 40.800 0.068 0.000 1.609 86 D HN 0.248 nan 8.370 nan 0.000 0.523 87 V N 2.235 122.219 119.914 0.116 0.000 2.594 87 V HA -0.021 4.100 4.120 0.001 0.000 0.253 87 V C 1.009 177.140 176.094 0.062 0.000 1.069 87 V CA 2.235 64.592 62.300 0.094 0.000 1.082 87 V CB -0.012 31.846 31.823 0.058 0.000 0.680 87 V HN 0.610 nan 8.190 nan 0.000 0.469 88 G N -0.776 108.053 108.800 0.050 0.000 2.857 88 G HA2 0.438 4.399 3.960 0.001 0.000 0.217 88 G HA3 0.438 4.399 3.960 0.001 0.000 0.217 88 G C -0.087 174.839 174.900 0.043 0.000 1.357 88 G CA 0.301 45.420 45.100 0.033 0.000 1.033 88 G HN 0.451 nan 8.290 nan 0.000 0.571 89 T N -0.316 114.256 114.554 0.030 0.000 2.918 89 T HA 0.255 4.606 4.350 0.001 0.000 0.302 89 T C 0.512 175.234 174.700 0.036 0.000 1.045 89 T CA -0.612 61.508 62.100 0.033 0.000 1.114 89 T CB 0.709 69.590 68.868 0.022 0.000 0.965 89 T HN 0.713 nan 8.240 nan 0.000 0.540 90 N N 2.610 121.335 118.700 0.041 0.000 2.518 90 N HA -0.003 4.738 4.740 0.001 0.000 0.266 90 N C -0.009 175.524 175.510 0.038 0.000 1.196 90 N CA -0.520 52.555 53.050 0.043 0.000 0.947 90 N CB 0.682 39.199 38.487 0.049 0.000 1.098 90 N HN 0.652 nan 8.380 nan 0.000 0.450 91 Q N 1.721 121.545 119.800 0.040 0.000 2.135 91 Q HA 0.305 4.646 4.340 0.001 0.000 0.231 91 Q C -0.077 175.954 176.000 0.052 0.000 0.817 91 Q CA -0.392 55.435 55.803 0.040 0.000 1.073 91 Q CB 0.360 29.118 28.738 0.033 0.000 1.176 91 Q HN 0.614 nan 8.270 nan 0.000 0.478 92 L N 1.472 122.731 121.223 0.061 0.000 2.525 92 L HA 0.052 4.393 4.340 0.001 0.000 0.278 92 L C 0.747 177.678 176.870 0.101 0.000 1.218 92 L CA -0.178 54.708 54.840 0.077 0.000 0.878 92 L CB 0.241 42.347 42.059 0.079 0.000 1.127 92 L HN 0.126 nan 8.230 nan 0.000 0.492 93 A N 3.486 126.372 122.820 0.110 0.000 2.561 93 A HA -0.130 4.190 4.320 0.001 0.000 0.234 93 A C 0.607 178.318 177.584 0.211 0.000 1.055 93 A CA -0.057 52.069 52.037 0.149 0.000 0.756 93 A CB -0.031 19.045 19.000 0.128 0.000 0.986 93 A HN 0.952 nan 8.150 nan 0.000 0.505 94 W N 2.498 123.813 121.300 0.025 0.000 2.304 94 W HA -0.248 4.412 4.660 0.001 0.000 0.315 94 W C 1.996 178.527 176.519 0.021 0.000 1.233 94 W CA 2.194 59.552 57.345 0.021 0.000 1.261 94 W CB -0.287 29.184 29.460 0.018 0.000 1.150 94 W HN 0.817 nan 8.180 nan 0.000 0.494 95 K N -0.374 120.033 120.400 0.012 0.000 2.074 95 K HA -0.232 4.089 4.320 0.001 0.000 0.209 95 K C 1.820 178.399 176.600 -0.035 0.000 1.048 95 K CA 2.202 58.411 56.287 -0.130 0.000 0.926 95 K CB -0.420 32.031 32.500 -0.081 0.000 0.713 95 K HN 0.094 nan 8.250 nan 0.000 0.444 96 I N 0.598 121.192 120.570 0.039 0.000 2.400 96 I HA -0.112 4.059 4.170 0.001 0.000 0.248 96 I C 2.405 178.557 176.117 0.059 0.000 1.109 96 I CA 0.889 62.218 61.300 0.048 0.000 1.425 96 I CB -1.124 36.916 38.000 0.067 0.000 1.094 96 I HN 0.161 nan 8.210 nan 0.000 0.425 97 R N 1.696 122.254 120.500 0.097 0.000 2.127 97 R HA -0.078 4.262 4.340 0.001 0.000 0.238 97 R C 2.066 178.423 176.300 0.095 0.000 1.134 97 R CA 1.706 57.870 56.100 0.106 0.000 0.975 97 R CB -0.527 29.863 30.300 0.151 0.000 0.865 97 R HN 0.209 nan 8.270 nan 0.000 0.447 98 S N 0.323 116.076 115.700 0.089 0.000 2.562 98 S HA 0.005 4.476 4.470 0.001 0.000 0.221 98 S C 0.040 174.647 174.600 0.011 0.000 0.975 98 S CA 0.069 58.303 58.200 0.056 0.000 0.918 98 S CB -0.127 63.072 63.200 -0.002 0.000 0.772 98 S HN 0.337 nan 8.310 nan 0.000 0.531 99 D N 1.635 122.039 120.400 0.006 0.000 2.343 99 D HA 0.084 4.725 4.640 0.001 0.000 0.255 99 D C 0.523 176.821 176.300 -0.003 0.000 1.187 99 D CA 0.052 54.048 54.000 -0.007 0.000 0.875 99 D CB 0.986 41.782 40.800 -0.006 0.000 1.136 99 D HN 0.044 nan 8.370 nan 0.000 0.469 100 E N 2.548 122.742 120.200 -0.009 0.000 2.219 100 E HA -0.173 4.177 4.350 0.001 0.000 0.198 100 E C 1.569 178.157 176.600 -0.020 0.000 0.998 100 E CA 1.085 57.479 56.400 -0.010 0.000 0.818 100 E CB 0.065 29.758 29.700 -0.012 0.000 0.741 100 E HN 0.431 nan 8.360 nan 0.000 0.477 101 R N 0.066 120.552 120.500 -0.024 0.000 2.313 101 R HA 0.098 4.438 4.340 0.001 0.000 0.199 101 R C -0.229 176.039 176.300 -0.054 0.000 0.958 101 R CA 0.045 56.122 56.100 -0.039 0.000 1.047 101 R CB 0.401 30.683 30.300 -0.031 0.000 0.955 101 R HN -0.014 nan 8.270 nan 0.000 0.481 102 V N 1.437 121.332 119.914 -0.032 0.000 2.427 102 V HA 0.207 4.328 4.120 0.001 0.000 0.286 102 V C -0.068 176.009 176.094 -0.028 0.000 1.034 102 V CA -0.609 61.676 62.300 -0.025 0.000 0.893 102 V CB 2.025 33.854 31.823 0.010 0.000 0.982 102 V HN -0.188 nan 8.190 nan 0.000 0.452 103 V N 6.178 126.066 119.914 -0.043 0.000 2.350 103 V HA 0.380 4.501 4.120 0.001 0.000 0.285 103 V C 0.227 176.357 176.094 0.060 0.000 1.014 103 V CA -0.371 61.926 62.300 -0.006 0.000 0.831 103 V CB 1.600 33.390 31.823 -0.056 0.000 1.000 103 V HN 0.644 nan 8.190 nan 0.000 0.433 107 Q N -0.718 119.158 119.800 0.125 0.000 2.457 107 Q HA -0.211 4.130 4.340 0.001 0.000 0.283 107 Q C -1.260 174.828 176.000 0.147 0.000 1.234 107 Q CA 1.421 57.285 55.803 0.102 0.000 0.877 107 Q CB -1.807 26.971 28.738 0.067 0.000 1.250 107 Q HN 0.500 nan 8.270 nan 0.000 0.481 108 F N 1.325 121.290 119.950 0.025 0.000 2.445 108 F HA 0.397 4.924 4.527 0.001 0.000 0.348 108 F C -0.019 175.817 175.800 0.060 0.000 1.125 108 F CA -1.268 56.749 58.000 0.028 0.000 0.983 108 F CB 0.900 39.919 39.000 0.032 0.000 1.198 108 F HN -0.115 nan 8.300 nan 0.000 0.436 109 N N 5.719 124.257 118.700 -0.271 0.000 2.406 109 N HA -0.005 4.736 4.740 0.001 0.000 0.251 109 N C 0.668 176.103 175.510 -0.125 0.000 1.069 109 N CA 0.012 52.992 53.050 -0.116 0.000 0.947 109 N CB 0.317 38.721 38.487 -0.137 0.000 1.111 109 N HN 0.745 nan 8.380 nan 0.000 0.497 110 F N 4.397 124.368 119.950 0.034 0.000 2.333 110 F HA -0.016 4.512 4.527 0.001 0.000 0.300 110 F C 1.832 177.666 175.800 0.057 0.000 1.083 110 F CA 1.111 59.199 58.000 0.146 0.000 1.395 110 F CB 0.294 39.416 39.000 0.203 0.000 1.056 110 F HN 0.541 nan 8.300 nan 0.000 0.529 111 R N -0.155 120.358 120.500 0.021 0.000 2.152 111 R HA -0.138 4.203 4.340 0.001 0.000 0.232 111 R C 0.997 177.196 176.300 -0.169 0.000 1.117 111 R CA 1.294 57.363 56.100 -0.052 0.000 0.981 111 R CB -0.415 29.883 30.300 -0.003 0.000 0.870 111 R HN 0.263 nan 8.270 nan 0.000 0.451 112 N N 0.192 118.750 118.700 -0.236 0.000 2.270 112 N HA 0.090 4.831 4.740 0.001 0.000 0.198 112 N C -0.428 174.906 175.510 -0.293 0.000 1.117 112 N CA 0.089 52.987 53.050 -0.253 0.000 0.845 112 N CB 0.683 39.010 38.487 -0.267 0.000 0.980 112 N HN 0.121 nan 8.380 nan 0.000 0.486 113 A N 0.801 123.407 122.820 -0.356 0.000 2.440 113 A HA 0.438 4.759 4.320 0.001 0.000 0.251 113 A C 0.566 178.081 177.584 -0.115 0.000 1.089 113 A CA -0.283 51.636 52.037 -0.196 0.000 0.779 113 A CB 0.223 19.028 19.000 -0.325 0.000 1.022 113 A HN 0.065 nan 8.150 nan 0.000 0.492 114 V N 1.172 121.105 119.914 0.033 0.000 3.141 114 V HA 0.558 4.679 4.120 0.001 0.000 0.312 114 V C 0.917 177.125 176.094 0.189 0.000 1.157 114 V CA -0.542 61.794 62.300 0.060 0.000 1.041 114 V CB 1.250 33.081 31.823 0.013 0.000 1.071 114 V HN 0.916 nan 8.190 nan 0.000 0.441 115 L N 2.607 123.924 121.223 0.155 0.000 2.079 115 L HA 0.016 4.357 4.340 0.001 0.000 0.210 115 L C 2.462 179.451 176.870 0.199 0.000 1.081 115 L CA 2.912 57.876 54.840 0.206 0.000 0.752 115 L CB -0.959 41.155 42.059 0.092 0.000 0.896 115 L HN 0.976 nan 8.230 nan 0.000 0.433 116 A N -1.125 121.752 122.820 0.095 0.000 2.131 116 A HA -0.203 4.117 4.320 0.001 0.000 0.220 116 A C 1.838 179.416 177.584 -0.010 0.000 1.158 116 A CA 1.678 53.744 52.037 0.047 0.000 0.665 116 A CB -0.749 18.264 19.000 0.022 0.000 0.795 116 A HN 0.569 nan 8.150 nan 0.000 0.460 117 D N -1.138 119.211 120.400 -0.085 0.000 2.348 117 D HA 0.009 4.650 4.640 0.001 0.000 0.216 117 D C -0.509 175.372 176.300 -0.699 0.000 0.970 117 D CA 0.676 54.452 54.000 -0.373 0.000 0.889 117 D CB -0.109 40.406 40.800 -0.475 0.000 0.912 117 D HN 0.486 nan 8.370 nan 0.000 0.524 118 F N 0.726 120.596 119.950 -0.133 0.000 2.311 118 F HA 0.284 4.813 4.527 0.002 0.000 0.371 118 F C 1.218 177.021 175.800 0.005 0.000 1.083 118 F CA -0.557 57.305 58.000 -0.230 0.000 1.113 118 F CB 1.039 39.791 39.000 -0.414 0.000 1.349 118 F HN -0.266 nan 8.300 nan 0.000 0.470 119 E N 1.347 121.653 120.200 0.175 0.000 2.481 119 E HA 0.062 4.413 4.350 0.001 0.000 0.198 119 E C 0.326 177.038 176.600 0.187 0.000 1.027 119 E CA 0.177 56.666 56.400 0.149 0.000 0.900 119 E CB 0.336 30.083 29.700 0.079 0.000 0.993 119 E HN 0.680 nan 8.360 nan 0.000 0.482 120 Q N 0.629 120.614 119.800 0.308 0.000 2.182 120 Q HA 0.301 4.642 4.340 0.001 0.000 0.305 120 Q C -0.266 175.851 176.000 0.195 0.000 0.880 120 Q CA -0.400 55.519 55.803 0.194 0.000 1.131 120 Q CB 1.755 30.552 28.738 0.098 0.000 1.237 120 Q HN 0.224 nan 8.270 nan 0.000 0.447 121 G N 1.558 110.498 108.800 0.234 0.000 2.742 121 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 121 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 121 G C -1.283 173.774 174.900 0.262 0.000 1.220 121 G CA -1.113 44.103 45.100 0.192 0.000 0.783 121 G HN 0.241 nan 8.290 nan 0.000 0.646 122 R N 2.419 123.012 120.500 0.154 0.000 2.298 122 R HA 0.521 4.862 4.340 0.001 0.000 0.310 122 R C -2.103 174.246 176.300 0.082 0.000 1.068 122 R CA -1.491 54.666 56.100 0.095 0.000 0.957 122 R CB 0.546 30.873 30.300 0.046 0.000 1.003 122 R HN 0.313 nan 8.270 nan 0.000 0.454 123 P HA 0.011 nan 4.420 nan 0.000 0.267 123 P C -0.400 176.917 177.300 0.028 0.000 1.205 123 P CA 0.108 63.231 63.100 0.040 0.000 0.765 123 P CB 1.358 33.000 31.700 -0.096 0.000 0.828 124 S N 2.168 117.918 115.700 0.085 0.000 2.526 124 S HA 0.248 4.719 4.470 0.001 0.000 0.220 124 S C 0.009 174.719 174.600 0.183 0.000 1.017 124 S CA -0.133 58.127 58.200 0.099 0.000 0.930 124 S CB -0.217 63.040 63.200 0.095 0.000 0.856 124 S HN 0.360 nan 8.310 nan 0.000 0.497 125 F N 2.012 121.978 119.950 0.027 0.000 2.556 125 F HA 0.689 5.216 4.527 0.001 0.000 0.314 125 F C -1.197 174.618 175.800 0.026 0.000 1.106 125 F CA -0.165 57.852 58.000 0.028 0.000 0.911 125 F CB 2.143 41.154 39.000 0.019 0.000 1.190 125 F HN -0.092 nan 8.300 nan 0.000 0.448 126 T N 3.501 117.488 114.554 -0.946 0.000 2.886 126 T HA 0.516 4.866 4.350 0.001 0.000 0.292 126 T C -1.061 173.132 174.700 -0.846 0.000 1.012 126 T CA -0.804 60.908 62.100 -0.646 0.000 0.982 126 T CB 1.449 70.113 68.868 -0.340 0.000 1.018 126 T HN 0.645 nan 8.240 nan 0.000 0.451 127 S N 2.779 118.243 115.700 -0.393 0.000 2.501 127 S HA 0.830 5.301 4.470 0.001 0.000 0.301 127 S C -0.652 173.933 174.600 -0.024 0.000 1.096 127 S CA -0.843 57.300 58.200 -0.096 0.000 1.063 127 S CB 0.681 64.038 63.200 0.262 0.000 1.042 127 S HN 0.624 nan 8.310 nan 0.000 0.494 128 I N 2.038 122.620 120.570 0.019 0.000 2.466 128 I HA 0.452 4.623 4.170 0.001 0.000 0.289 128 I C -1.286 174.789 176.117 -0.069 0.000 1.026 128 I CA -0.393 60.860 61.300 -0.079 0.000 1.078 128 I CB 2.050 39.984 38.000 -0.110 0.000 1.249 128 I HN 0.714 nan 8.210 nan 0.000 0.429 129 D N 6.514 126.781 120.400 -0.223 0.000 2.472 129 D HA 0.369 5.010 4.640 0.001 0.000 0.248 129 D C -1.099 175.083 176.300 -0.198 0.000 1.271 129 D CA -0.215 53.619 54.000 -0.277 0.000 0.888 129 D CB 1.171 41.525 40.800 -0.743 0.000 1.337 129 D HN 0.288 nan 8.370 nan 0.000 0.526 130 V N -0.154 119.695 119.914 -0.108 0.000 2.881 130 V HA 0.923 5.044 4.120 0.001 0.000 0.316 130 V C 0.130 176.152 176.094 -0.121 0.000 1.070 130 V CA -0.649 61.593 62.300 -0.098 0.000 0.976 130 V CB 1.889 33.666 31.823 -0.077 0.000 1.038 130 V HN 0.298 nan 8.190 nan 0.000 0.446 131 S N 0.978 116.550 115.700 -0.213 0.000 2.568 131 S HA 0.814 5.285 4.470 0.001 0.000 0.293 131 S C -0.640 173.487 174.600 -0.789 0.000 1.089 131 S CA -0.428 57.381 58.200 -0.653 0.000 0.945 131 S CB 1.019 64.006 63.200 -0.354 0.000 1.077 131 S HN 1.053 nan 8.310 nan 0.000 0.485 132 F N 0.052 118.913 119.950 -1.815 0.000 3.074 132 F HA -0.165 4.363 4.527 0.002 0.000 0.289 132 F C -0.065 175.481 175.800 -0.422 0.000 0.863 132 F CA 0.372 57.830 58.000 -0.903 0.000 1.121 132 F CB -1.385 37.359 39.000 -0.427 0.000 1.169 132 F HN 0.496 nan 8.300 nan 0.000 0.570 133 I N -1.125 119.266 120.570 -0.298 0.000 2.828 133 I HA 0.383 4.554 4.170 0.001 0.000 0.295 133 I C -0.377 175.743 176.117 0.004 0.000 1.459 133 I CA -0.617 60.647 61.300 -0.060 0.000 1.015 133 I CB 1.923 39.907 38.000 -0.027 0.000 1.345 133 I HN -0.099 nan 8.210 nan 0.000 0.449 134 S N 4.775 120.511 115.700 0.059 0.000 2.610 134 S HA 0.444 4.915 4.470 0.001 0.000 0.273 134 S C 0.974 175.616 174.600 0.070 0.000 1.274 134 S CA -0.497 57.754 58.200 0.085 0.000 1.023 134 S CB 1.201 64.452 63.200 0.085 0.000 0.962 134 S HN 0.628 nan 8.310 nan 0.000 0.523 135 L N 2.522 123.787 121.223 0.070 0.000 2.265 135 L HA -0.077 4.263 4.340 0.001 0.000 0.215 135 L C 1.626 178.539 176.870 0.073 0.000 1.117 135 L CA 0.801 55.676 54.840 0.059 0.000 0.782 135 L CB -0.476 41.607 42.059 0.040 0.000 0.914 135 L HN 0.639 nan 8.230 nan 0.000 0.441 136 D N 0.237 120.679 120.400 0.070 0.000 2.190 136 D HA -0.169 4.472 4.640 0.001 0.000 0.200 136 D C 2.090 178.439 176.300 0.082 0.000 0.992 136 D CA 1.267 55.309 54.000 0.069 0.000 0.854 136 D CB 0.003 40.837 40.800 0.057 0.000 0.936 136 D HN 0.338 nan 8.370 nan 0.000 0.462 137 L N -0.337 120.938 121.223 0.087 0.000 2.585 137 L HA 0.093 4.434 4.340 0.001 0.000 0.226 137 L C 1.594 178.557 176.870 0.154 0.000 1.113 137 L CA -0.037 54.861 54.840 0.097 0.000 0.876 137 L CB 0.410 42.516 42.059 0.078 0.000 1.072 137 L HN -0.003 nan 8.230 nan 0.000 0.468 138 I N -0.449 120.224 120.570 0.173 0.000 2.810 138 I HA -0.062 4.109 4.170 0.001 0.000 0.262 138 I C 2.277 178.586 176.117 0.320 0.000 1.131 138 I CA 0.951 62.414 61.300 0.272 0.000 1.453 138 I CB -0.505 37.573 38.000 0.129 0.000 1.161 138 I HN 0.178 nan 8.210 nan 0.000 0.444 139 L N 1.092 122.450 121.223 0.224 0.000 2.083 139 L HA -0.124 4.217 4.340 0.001 0.000 0.209 139 L C -0.285 176.814 176.870 0.382 0.000 1.083 139 L CA 1.578 56.596 54.840 0.296 0.000 0.752 139 L CB -1.942 40.251 42.059 0.224 0.000 0.899 139 L HN 0.170 nan 8.230 nan 0.000 0.433 140 P HA -0.080 nan 4.420 nan 0.000 0.214 140 P C -1.315 176.104 177.300 0.198 0.000 1.162 140 P CA 1.333 64.546 63.100 0.189 0.000 0.879 140 P CB -1.105 30.656 31.700 0.101 0.000 0.786 141 P HA -0.131 nan 4.420 nan 0.000 0.217 141 P C 1.665 179.064 177.300 0.165 0.000 1.150 141 P CA 0.885 64.017 63.100 0.053 0.000 0.832 141 P CB -0.463 31.125 31.700 -0.186 0.000 0.787 142 L N -1.327 120.148 121.223 0.421 0.000 2.046 142 L HA -0.161 4.179 4.340 0.001 0.000 0.208 142 L C 2.442 179.512 176.870 0.334 0.000 1.077 142 L CA 1.714 56.850 54.840 0.493 0.000 0.747 142 L CB -1.604 40.751 42.059 0.493 0.000 0.896 142 L HN -0.140 nan 8.230 nan 0.000 0.432 143 Y N 0.481 120.913 120.300 0.220 0.000 2.193 143 Y HA -0.275 4.276 4.550 0.001 0.000 0.285 143 Y C 2.418 178.273 175.900 -0.075 0.000 1.166 143 Y CA 2.195 60.254 58.100 -0.070 0.000 1.181 143 Y CB 0.010 38.303 38.460 -0.278 0.000 0.976 143 Y HN 0.325 nan 8.280 nan 0.000 0.520 144 E N -0.087 120.152 120.200 0.066 0.000 2.107 144 E HA -0.126 4.224 4.350 0.001 0.000 0.191 144 E C 2.335 178.905 176.600 -0.050 0.000 0.982 144 E CA 1.357 57.750 56.400 -0.013 0.000 0.809 144 E CB -0.324 29.401 29.700 0.042 0.000 0.756 144 E HN 0.583 nan 8.360 nan 0.000 0.459 145 I N 0.740 121.305 120.570 -0.010 0.000 2.353 145 I HA -0.146 4.025 4.170 0.001 0.000 0.248 145 I C 1.123 177.177 176.117 -0.105 0.000 1.119 145 I CA -0.038 61.234 61.300 -0.048 0.000 1.417 145 I CB 0.040 38.007 38.000 -0.055 0.000 1.078 145 I HN 0.033 nan 8.210 nan 0.000 0.421 146 L N 1.569 122.741 121.223 -0.085 0.000 2.485 146 L HA 0.011 4.352 4.340 0.001 0.000 0.275 146 L C 0.569 177.380 176.870 -0.098 0.000 1.207 146 L CA 0.226 55.018 54.840 -0.081 0.000 0.855 146 L CB 0.131 42.181 42.059 -0.015 0.000 1.114 146 L HN 0.054 nan 8.230 nan 0.000 0.485 147 E N 3.762 123.929 120.200 -0.055 0.000 2.418 147 E HA 0.039 4.390 4.350 0.001 0.000 0.261 147 E C -0.598 175.965 176.600 -0.062 0.000 1.070 147 E CA -0.070 56.304 56.400 -0.043 0.000 0.931 147 E CB 0.483 30.182 29.700 -0.002 0.000 0.954 147 E HN 0.267 nan 8.360 nan 0.000 0.439 148 K N 3.757 124.117 120.400 -0.066 0.000 2.511 148 K HA -0.068 4.253 4.320 0.001 0.000 0.280 148 K C -0.131 176.454 176.600 -0.025 0.000 1.008 148 K CA 0.459 56.705 56.287 -0.069 0.000 1.050 148 K CB -0.121 32.349 32.500 -0.050 0.000 0.889 148 K HN 0.614 nan 8.250 nan 0.000 0.484 149 N N -0.507 118.182 118.700 -0.018 0.000 2.753 149 N HA -0.153 4.588 4.740 0.001 0.000 0.251 149 N C 0.396 175.944 175.510 0.062 0.000 1.097 149 N CA 1.423 54.489 53.050 0.026 0.000 0.786 149 N CB -1.519 36.985 38.487 0.028 0.000 1.137 149 N HN 0.808 nan 8.380 nan 0.000 0.566 150 G N -0.085 108.747 108.800 0.054 0.000 2.594 150 G HA2 0.387 4.347 3.960 0.001 0.000 0.243 150 G HA3 0.387 4.347 3.960 0.001 0.000 0.243 150 G C -0.036 174.958 174.900 0.157 0.000 1.229 150 G CA -0.139 45.019 45.100 0.097 0.000 0.843 150 G HN 0.266 nan 8.290 nan 0.000 0.578 151 E N -1.176 119.148 120.200 0.207 0.000 2.277 151 E HA 0.554 4.905 4.350 0.001 0.000 0.266 151 E C -1.029 175.605 176.600 0.055 0.000 0.901 151 E CA -0.765 55.788 56.400 0.254 0.000 0.782 151 E CB 2.712 32.669 29.700 0.428 0.000 1.228 151 E HN 0.229 nan 8.360 nan 0.000 0.424 152 V N 0.957 120.875 119.914 0.005 0.000 2.638 152 V HA 0.629 4.750 4.120 0.001 0.000 0.306 152 V C -0.852 175.175 176.094 -0.111 0.000 1.052 152 V CA -0.872 61.286 62.300 -0.237 0.000 0.885 152 V CB 1.697 33.360 31.823 -0.266 0.000 0.999 152 V HN 0.758 nan 8.190 nan 0.000 0.424 153 A N 3.453 126.165 122.820 -0.180 0.000 2.267 153 A HA 0.923 5.243 4.320 0.001 0.000 0.315 153 A C -0.040 177.578 177.584 0.057 0.000 1.297 153 A CA -0.200 51.884 52.037 0.077 0.000 0.865 153 A CB 0.866 20.033 19.000 0.279 0.000 1.165 153 A HN 1.401 nan 8.150 nan 0.000 0.513 154 A N 2.865 125.729 122.820 0.073 0.000 2.355 154 A HA 0.711 5.031 4.320 0.001 0.000 0.317 154 A C -0.597 177.063 177.584 0.126 0.000 1.094 154 A CA -0.493 51.579 52.037 0.059 0.000 0.764 154 A CB 0.819 19.798 19.000 -0.036 0.000 1.230 154 A HN 0.814 nan 8.150 nan 0.000 0.448 155 L N 2.766 124.072 121.223 0.138 0.000 2.319 155 L HA 0.318 4.659 4.340 0.001 0.000 0.280 155 L C -0.526 176.415 176.870 0.119 0.000 1.099 155 L CA -0.007 54.917 54.840 0.141 0.000 0.828 155 L CB 0.716 42.856 42.059 0.134 0.000 1.150 155 L HN 0.566 nan 8.230 nan 0.000 0.442 156 I N 5.067 125.730 120.570 0.155 0.000 2.297 156 I HA 0.187 4.358 4.170 0.001 0.000 0.291 156 I C -0.116 176.105 176.117 0.173 0.000 1.033 156 I CA -0.386 61.016 61.300 0.169 0.000 1.253 156 I CB 0.609 38.738 38.000 0.214 0.000 1.396 156 I HN 0.494 nan 8.210 nan 0.000 0.476 157 K N 7.979 128.461 120.400 0.136 0.000 2.404 157 K HA 0.311 4.631 4.320 0.001 0.000 0.257 157 K C -2.058 174.559 176.600 0.029 0.000 1.026 157 K CA -1.556 54.766 56.287 0.059 0.000 0.951 157 K CB 1.495 34.042 32.500 0.079 0.000 1.203 157 K HN 0.195 nan 8.250 nan 0.000 0.446 158 P HA -0.285 nan 4.420 nan 0.000 0.216 158 P C 1.291 178.572 177.300 -0.031 0.000 1.150 158 P CA 1.241 64.400 63.100 0.099 0.000 0.843 158 P CB 0.223 32.090 31.700 0.278 0.000 0.787 159 Q N -1.195 118.472 119.800 -0.222 0.000 2.364 159 Q HA -0.126 4.215 4.340 0.001 0.000 0.209 159 Q C 0.862 176.593 176.000 -0.449 0.000 0.977 159 Q CA 1.631 57.191 55.803 -0.406 0.000 0.885 159 Q CB -0.913 27.435 28.738 -0.650 0.000 0.941 159 Q HN 0.277 nan 8.270 nan 0.000 0.464 160 F N 0.429 120.360 119.950 -0.032 0.000 2.682 160 F HA 0.324 4.852 4.527 0.001 0.000 0.308 160 F C 1.627 177.432 175.800 0.008 0.000 1.093 160 F CA -0.318 57.660 58.000 -0.036 0.000 1.244 160 F CB 0.599 39.550 39.000 -0.082 0.000 1.052 160 F HN -0.013 nan 8.300 nan 0.000 0.573 161 E N 0.374 120.658 120.200 0.139 0.000 2.372 161 E HA 0.317 4.668 4.350 0.001 0.000 0.201 161 E C 1.204 177.850 176.600 0.077 0.000 0.938 161 E CA 0.251 56.715 56.400 0.108 0.000 0.944 161 E CB 0.079 29.837 29.700 0.096 0.000 0.937 161 E HN 0.157 nan 8.360 nan 0.000 0.495 162 A N 1.175 124.031 122.820 0.060 0.000 2.280 162 A HA 0.546 4.866 4.320 0.001 0.000 0.268 162 A C 0.825 178.437 177.584 0.046 0.000 1.111 162 A CA 0.243 52.305 52.037 0.042 0.000 0.814 162 A CB 0.053 19.067 19.000 0.024 0.000 1.093 162 A HN 0.093 nan 8.150 nan 0.000 0.498 163 G N -1.143 107.678 108.800 0.034 0.000 2.569 163 G HA2 0.365 4.326 3.960 0.001 0.000 0.249 163 G HA3 0.365 4.326 3.960 0.001 0.000 0.249 163 G C 0.692 175.616 174.900 0.040 0.000 1.216 163 G CA -0.314 44.809 45.100 0.037 0.000 0.845 163 G HN 0.795 nan 8.290 nan 0.000 0.568 164 R N 0.362 120.891 120.500 0.049 0.000 2.096 164 R HA -0.148 4.193 4.340 0.001 0.000 0.240 164 R C 2.401 178.722 176.300 0.035 0.000 1.139 164 R CA 1.714 57.845 56.100 0.052 0.000 0.952 164 R CB -0.158 30.175 30.300 0.054 0.000 0.854 164 R HN 0.742 nan 8.270 nan 0.000 0.436 165 E N 1.454 121.670 120.200 0.027 0.000 2.333 165 E HA -0.230 4.121 4.350 0.001 0.000 0.198 165 E C 1.277 177.883 176.600 0.010 0.000 1.007 165 E CA 1.319 57.730 56.400 0.017 0.000 0.845 165 E CB -0.146 29.563 29.700 0.014 0.000 0.766 165 E HN 0.529 nan 8.360 nan 0.000 0.507 166 Q N 0.305 120.110 119.800 0.009 0.000 2.424 166 Q HA 0.089 4.429 4.340 0.001 0.000 0.204 166 Q C 2.068 178.062 176.000 -0.010 0.000 0.933 166 Q CA 0.386 56.187 55.803 -0.004 0.000 0.929 166 Q CB 0.652 29.387 28.738 -0.004 0.000 1.037 166 Q HN 0.164 nan 8.270 nan 0.000 0.511 167 V N -0.181 119.733 119.914 -0.001 0.000 2.283 167 V HA 0.060 4.181 4.120 0.001 0.000 0.239 167 V C 1.190 177.279 176.094 -0.010 0.000 1.035 167 V CA 1.243 63.536 62.300 -0.011 0.000 1.018 167 V CB -0.892 30.930 31.823 -0.001 0.000 0.658 167 V HN 0.567 nan 8.190 nan 0.000 0.459 171 G N 0.392 109.192 108.800 0.001 0.000 2.143 171 G HA2 -0.230 3.731 3.960 0.001 0.000 0.249 171 G HA3 -0.230 3.731 3.960 0.001 0.000 0.249 171 G C -0.376 174.485 174.900 -0.066 0.000 0.981 171 G CA 0.548 45.636 45.100 -0.021 0.000 0.665 171 G HN 0.423 nan 8.290 nan 0.000 0.528 172 I N 1.045 121.589 120.570 -0.044 0.000 2.404 172 I HA 0.484 4.654 4.170 0.001 0.000 0.293 172 I C 0.516 176.613 176.117 -0.033 0.000 0.992 172 I CA -1.084 60.189 61.300 -0.044 0.000 1.149 172 I CB 1.660 39.646 38.000 -0.024 0.000 1.315 172 I HN -0.060 nan 8.210 nan 0.000 0.446 173 I N 5.997 126.559 120.570 -0.014 0.000 2.315 173 I HA 0.280 4.451 4.170 0.001 0.000 0.291 173 I C 0.771 176.880 176.117 -0.013 0.000 1.006 173 I CA -0.230 61.058 61.300 -0.021 0.000 1.265 173 I CB 1.443 39.447 38.000 0.006 0.000 1.387 173 I HN 0.616 nan 8.210 nan 0.000 0.475 174 R N 3.287 123.718 120.500 -0.115 0.000 2.394 174 R HA 0.115 4.456 4.340 0.001 0.000 0.220 174 R C 0.115 176.279 176.300 -0.227 0.000 0.887 174 R CA 0.034 56.075 56.100 -0.098 0.000 1.034 174 R CB -0.041 30.237 30.300 -0.036 0.000 1.179 174 R HN 0.527 nan 8.270 nan 0.000 0.561 175 D N 1.077 121.302 120.400 -0.292 0.000 2.358 175 D HA 0.066 4.706 4.640 0.001 0.000 0.258 175 D C -1.708 174.374 176.300 -0.364 0.000 1.223 175 D CA -2.055 51.798 54.000 -0.244 0.000 0.886 175 D CB 1.724 42.427 40.800 -0.161 0.000 1.120 175 D HN 0.008 nan 8.370 nan 0.000 0.482 176 P HA -0.122 nan 4.420 nan 0.000 0.216 176 P C 0.984 178.267 177.300 -0.029 0.000 1.150 176 P CA 1.319 64.398 63.100 -0.035 0.000 0.837 176 P CB 0.320 32.032 31.700 0.021 0.000 0.786 177 K N -0.669 119.698 120.400 -0.055 0.000 2.097 177 K HA -0.056 4.265 4.320 0.001 0.000 0.205 177 K C 1.923 178.499 176.600 -0.040 0.000 1.050 177 K CA 1.066 57.331 56.287 -0.036 0.000 0.938 177 K CB -0.687 31.792 32.500 -0.035 0.000 0.718 177 K HN -0.001 nan 8.250 nan 0.000 0.442 178 V N 0.836 120.701 119.914 -0.082 0.000 2.358 178 V HA -0.247 3.874 4.120 0.001 0.000 0.246 178 V C 1.843 177.947 176.094 0.016 0.000 1.047 178 V CA 1.726 63.990 62.300 -0.059 0.000 1.035 178 V CB -0.653 31.112 31.823 -0.097 0.000 0.658 178 V HN 0.367 nan 8.190 nan 0.000 0.452 179 H N -0.451 118.633 119.070 0.022 0.000 2.319 179 H HA -0.165 4.392 4.556 0.001 0.000 0.299 179 H C 1.821 177.093 175.328 -0.095 0.000 1.092 179 H CA 1.228 57.297 56.048 0.034 0.000 1.302 179 H CB 0.099 29.938 29.762 0.129 0.000 1.373 179 H HN 0.474 nan 8.280 nan 0.000 0.497 183 I N 2.121 122.658 120.570 -0.056 0.000 2.179 183 I HA -0.092 4.079 4.170 0.001 0.000 0.242 183 I C 2.714 178.797 176.117 -0.057 0.000 1.088 183 I CA 2.041 63.281 61.300 -0.101 0.000 1.357 183 I CB -0.346 37.502 38.000 -0.253 0.000 1.051 183 I HN 0.396 nan 8.210 nan 0.000 0.409 184 E N 0.742 120.912 120.200 -0.050 0.000 2.085 184 E HA -0.294 4.057 4.350 0.001 0.000 0.194 184 E C 2.173 178.765 176.600 -0.013 0.000 0.994 184 E CA 1.271 57.653 56.400 -0.030 0.000 0.801 184 E CB -0.115 29.570 29.700 -0.025 0.000 0.743 184 E HN 0.360 nan 8.360 nan 0.000 0.453 185 K N 0.878 121.276 120.400 -0.004 0.000 2.032 185 K HA -0.164 4.157 4.320 0.001 0.000 0.209 185 K C 2.072 178.680 176.600 0.013 0.000 1.048 185 K CA 1.369 57.662 56.287 0.009 0.000 0.927 185 K CB 0.015 32.527 32.500 0.020 0.000 0.712 185 K HN -0.016 nan 8.250 nan 0.000 0.441 186 V N 1.948 121.869 119.914 0.012 0.000 2.358 186 V HA -0.228 3.892 4.120 0.001 0.000 0.246 186 V C 2.355 178.449 176.094 -0.000 0.000 1.047 186 V CA 1.392 63.699 62.300 0.012 0.000 1.035 186 V CB -0.348 31.485 31.823 0.015 0.000 0.658 186 V HN 0.339 nan 8.190 nan 0.000 0.452 187 L N -0.234 120.983 121.223 -0.010 0.000 2.083 187 L HA -0.194 4.147 4.340 0.001 0.000 0.209 187 L C 2.587 179.458 176.870 0.002 0.000 1.083 187 L CA 1.657 56.490 54.840 -0.012 0.000 0.752 187 L CB -0.680 41.367 42.059 -0.020 0.000 0.899 187 L HN 0.316 nan 8.230 nan 0.000 0.433 188 K N 0.270 120.671 120.400 0.002 0.000 2.025 188 K HA -0.119 4.202 4.320 0.001 0.000 0.207 188 K C 2.037 178.645 176.600 0.013 0.000 1.049 188 K CA 1.814 58.104 56.287 0.005 0.000 0.933 188 K CB -0.436 32.065 32.500 0.003 0.000 0.714 188 K HN 0.077 nan 8.250 nan 0.000 0.438 189 T N 0.432 114.999 114.554 0.021 0.000 2.684 189 T HA -0.163 4.188 4.350 0.001 0.000 0.267 189 T C 1.777 176.513 174.700 0.061 0.000 1.036 189 T CA 1.547 63.667 62.100 0.033 0.000 1.148 189 T CB -0.519 68.374 68.868 0.041 0.000 0.863 189 T HN 0.387 nan 8.240 nan 0.000 0.436 190 A N 1.716 124.582 122.820 0.078 0.000 1.877 190 A HA -0.146 4.175 4.320 0.001 0.000 0.216 190 A C 2.649 180.337 177.584 0.174 0.000 1.186 190 A CA 2.424 54.571 52.037 0.183 0.000 0.620 190 A CB -1.332 17.700 19.000 0.054 0.000 0.822 190 A HN 0.647 nan 8.150 nan 0.000 0.443 191 T N -2.726 111.874 114.554 0.076 0.000 2.821 191 T HA -0.167 4.183 4.350 0.001 0.000 0.267 191 T C 1.818 176.507 174.700 -0.019 0.000 1.046 191 T CA 1.368 63.490 62.100 0.037 0.000 1.139 191 T CB -0.387 68.492 68.868 0.018 0.000 0.871 191 T HN 0.430 nan 8.240 nan 0.000 0.454 192 Q N 1.010 120.795 119.800 -0.025 0.000 2.181 192 Q HA 0.079 4.420 4.340 0.001 0.000 0.205 192 Q C 2.429 178.349 176.000 -0.133 0.000 0.980 192 Q CA 1.024 56.792 55.803 -0.058 0.000 0.862 192 Q CB -0.495 28.221 28.738 -0.037 0.000 0.905 192 Q HN 0.561 nan 8.270 nan 0.000 0.429 193 L N -1.349 119.762 121.223 -0.186 0.000 2.240 193 L HA -0.013 4.328 4.340 0.001 0.000 0.211 193 L C 1.478 177.863 176.870 -0.809 0.000 1.106 193 L CA 0.948 55.501 54.840 -0.479 0.000 0.793 193 L CB -0.051 41.722 42.059 -0.476 0.000 0.927 193 L HN 0.431 nan 8.230 nan 0.000 0.446 194 G N -1.639 106.901 108.800 -0.434 0.000 2.229 194 G HA2 -0.219 3.742 3.960 0.001 0.000 0.189 194 G HA3 -0.219 3.742 3.960 0.001 0.000 0.189 194 G C 0.127 175.018 174.900 -0.016 0.000 1.000 194 G CA -0.717 44.228 45.100 -0.258 0.000 0.663 194 G HN 0.033 nan 8.290 nan 0.000 0.493 195 F N 2.670 122.646 119.950 0.043 0.000 2.518 195 F HA 0.534 5.061 4.527 0.000 0.000 0.359 195 F C 1.236 177.055 175.800 0.032 0.000 1.118 195 F CA 0.483 58.562 58.000 0.133 0.000 1.287 195 F CB 1.124 40.180 39.000 0.093 0.000 1.132 195 F HN 0.016 nan 8.300 nan 0.000 0.587 196 S N 1.426 117.263 115.700 0.229 0.000 2.616 196 S HA 0.552 5.023 4.470 0.001 0.000 0.277 196 S C -0.679 173.926 174.600 0.008 0.000 1.234 196 S CA -0.856 57.393 58.200 0.080 0.000 1.028 196 S CB 1.564 64.780 63.200 0.027 0.000 0.988 196 S HN 0.292 nan 8.310 nan 0.000 0.522 197 V N 4.145 124.030 119.914 -0.049 0.000 2.333 197 V HA 0.298 4.419 4.120 0.001 0.000 0.274 197 V C 0.585 176.569 176.094 -0.183 0.000 1.028 197 V CA -0.479 61.747 62.300 -0.123 0.000 0.851 197 V CB 1.083 32.859 31.823 -0.078 0.000 1.000 197 V HN 0.759 nan 8.190 nan 0.000 0.456 198 K N 2.953 123.137 120.400 -0.361 0.000 2.352 198 K HA 0.366 4.687 4.320 0.001 0.000 0.194 198 K C 0.745 177.208 176.600 -0.227 0.000 1.038 198 K CA 0.541 56.595 56.287 -0.387 0.000 1.023 198 K CB 1.108 33.131 32.500 -0.794 0.000 0.840 198 K HN 0.793 nan 8.250 nan 0.000 0.519 199 G N 0.662 109.301 108.800 -0.268 0.000 2.601 199 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 199 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 199 G C -2.243 172.611 174.900 -0.078 0.000 1.456 199 G CA -0.593 44.444 45.100 -0.104 0.000 0.804 199 G HN 0.002 nan 8.290 nan 0.000 0.499 200 L N 0.215 121.588 121.223 0.250 0.000 2.526 200 L HA 0.885 5.226 4.340 0.001 0.000 0.263 200 L C -0.304 176.782 176.870 0.360 0.000 0.943 200 L CA 0.003 55.020 54.840 0.295 0.000 0.859 200 L CB 2.228 44.367 42.059 0.134 0.000 1.313 200 L HN 0.982 nan 8.230 nan 0.000 0.406 201 T N 2.270 117.038 114.554 0.356 0.000 2.647 201 T HA 0.675 5.026 4.350 0.001 0.000 0.295 201 T C -1.546 173.319 174.700 0.274 0.000 1.126 201 T CA -0.266 61.943 62.100 0.182 0.000 1.040 201 T CB 0.709 69.494 68.868 -0.137 0.000 1.472 201 T HN 0.475 nan 8.240 nan 0.000 0.500 202 F N 0.703 120.739 119.950 0.144 0.000 2.422 202 F HA 0.814 5.342 4.527 0.001 0.000 0.333 202 F C 0.452 176.198 175.800 -0.089 0.000 1.095 202 F CA -1.046 56.978 58.000 0.040 0.000 1.038 202 F CB 0.931 39.919 39.000 -0.021 0.000 1.156 202 F HN 0.393 nan 8.300 nan 0.000 0.483 203 S N 3.117 118.783 115.700 -0.056 0.000 2.562 203 S HA 0.201 4.672 4.470 0.001 0.000 0.281 203 S C -1.203 173.388 174.600 -0.014 0.000 1.333 203 S CA -1.158 56.987 58.200 -0.090 0.000 1.052 203 S CB 0.554 63.710 63.200 -0.073 0.000 0.884 203 S HN 0.655 nan 8.310 nan 0.000 0.506 204 P HA 0.101 nan 4.420 nan 0.000 0.229 204 P C 0.249 177.578 177.300 0.048 0.000 1.160 204 P CA 0.708 63.806 63.100 -0.003 0.000 0.777 204 P CB -0.363 31.293 31.700 -0.074 0.000 0.814 205 I N -4.941 115.638 120.570 0.014 0.000 2.865 205 I HA 0.514 4.685 4.170 0.001 0.000 0.302 205 I C -0.637 175.468 176.117 -0.020 0.000 1.140 205 I CA -1.757 59.547 61.300 0.007 0.000 1.021 205 I CB 2.554 40.561 38.000 0.013 0.000 1.233 205 I HN -0.406 nan 8.210 nan 0.000 0.427 206 K N 2.144 122.527 120.400 -0.029 0.000 2.319 206 K HA 0.507 4.828 4.320 0.001 0.000 0.265 206 K C 0.186 176.764 176.600 -0.036 0.000 1.000 206 K CA -0.144 56.111 56.287 -0.053 0.000 0.943 206 K CB 0.951 33.422 32.500 -0.048 0.000 0.950 206 K HN 0.894 nan 8.250 nan 0.000 0.485 207 G N -0.222 108.546 108.800 -0.053 0.000 2.454 207 G HA2 0.529 4.490 3.960 0.001 0.000 0.329 207 G HA3 0.529 4.490 3.960 0.001 0.000 0.329 207 G C 0.247 175.126 174.900 -0.036 0.000 1.177 207 G CA -0.165 44.916 45.100 -0.031 0.000 0.951 207 G HN 0.735 nan 8.290 nan 0.000 0.485 208 G N 0.551 109.349 108.800 -0.003 0.000 2.651 208 G HA2 0.022 3.982 3.960 0.001 0.000 0.315 208 G HA3 0.022 3.982 3.960 0.001 0.000 0.315 208 G C 1.648 176.549 174.900 0.002 0.000 1.258 208 G CA 1.593 46.698 45.100 0.008 0.000 1.002 208 G HN 1.916 nan 8.290 nan 0.000 0.551 209 A N 0.137 122.950 122.820 -0.013 0.000 2.216 209 A HA 0.488 4.809 4.320 0.001 0.000 0.214 209 A C 2.175 179.749 177.584 -0.017 0.000 1.160 209 A CA 2.087 54.121 52.037 -0.005 0.000 0.725 209 A CB -0.700 18.297 19.000 -0.005 0.000 0.784 209 A HN 2.856 nan 8.150 nan 0.000 0.472 210 G N -0.856 107.924 108.800 -0.033 0.000 2.321 210 G HA2 -0.105 3.856 3.960 0.001 0.000 0.177 210 G HA3 -0.105 3.856 3.960 0.001 0.000 0.177 210 G C -0.691 174.181 174.900 -0.047 0.000 1.072 210 G CA -0.434 44.646 45.100 -0.032 0.000 0.768 210 G HN 0.288 nan 8.290 nan 0.000 0.481 211 N N 0.395 119.050 118.700 -0.075 0.000 2.438 211 N HA 0.451 5.192 4.740 0.001 0.000 0.282 211 N C 0.631 176.058 175.510 -0.139 0.000 1.037 211 N CA -0.320 52.675 53.050 -0.092 0.000 0.942 211 N CB 2.361 40.763 38.487 -0.141 0.000 1.136 211 N HN 0.049 nan 8.380 nan 0.000 0.481 212 V N 2.457 122.263 119.914 -0.180 0.000 2.673 212 V HA -0.015 4.105 4.120 0.001 0.000 0.303 212 V C 0.618 176.400 176.094 -0.521 0.000 1.046 212 V CA 0.539 62.611 62.300 -0.380 0.000 1.126 212 V CB 0.188 31.701 31.823 -0.517 0.000 0.934 212 V HN 0.625 nan 8.190 nan 0.000 0.487 213 E N 2.970 122.813 120.200 -0.594 0.000 2.392 213 E HA 0.672 5.023 4.350 0.001 0.000 0.269 213 E C -1.582 174.572 176.600 -0.744 0.000 0.924 213 E CA -0.646 55.456 56.400 -0.497 0.000 0.784 213 E CB 2.400 31.997 29.700 -0.172 0.000 1.292 213 E HN 0.464 nan 8.360 nan 0.000 0.447 214 F N 0.373 120.339 119.950 0.026 0.000 2.579 214 F HA 0.504 5.032 4.527 0.002 0.000 0.324 214 F C -0.473 175.380 175.800 0.088 0.000 1.058 214 F CA -0.932 57.108 58.000 0.067 0.000 0.944 214 F CB 1.119 40.156 39.000 0.061 0.000 1.245 214 F HN 0.086 nan 8.300 nan 0.000 0.477 215 L N 2.613 124.016 121.223 0.299 0.000 2.333 215 L HA 0.713 5.054 4.340 0.001 0.000 0.280 215 L C -0.874 176.246 176.870 0.418 0.000 1.004 215 L CA -0.900 54.117 54.840 0.295 0.000 0.820 215 L CB 1.817 43.987 42.059 0.185 0.000 1.247 215 L HN 0.402 nan 8.230 nan 0.000 0.416 216 V N 3.180 123.259 119.914 0.275 0.000 2.680 216 V HA 0.408 4.529 4.120 0.001 0.000 0.309 216 V C -0.955 175.071 176.094 -0.113 0.000 1.052 216 V CA -0.364 61.984 62.300 0.081 0.000 0.908 216 V CB 2.046 33.879 31.823 0.016 0.000 1.001 216 V HN 0.826 nan 8.190 nan 0.000 0.431 217 H N 6.713 125.393 119.070 -0.651 0.000 2.541 217 H HA 0.599 5.156 4.556 0.002 0.000 0.316 217 H C -1.342 173.767 175.328 -0.364 0.000 1.043 217 H CA -0.818 54.798 56.048 -0.720 0.000 1.232 217 H CB 1.213 30.094 29.762 -1.468 0.000 1.406 217 H HN 0.566 nan 8.280 nan 0.000 0.469 218 L N 5.274 126.427 121.223 -0.117 0.000 2.330 218 L HA 0.409 4.750 4.340 0.001 0.000 0.271 218 L C -1.064 175.797 176.870 -0.016 0.000 1.013 218 L CA -1.220 53.508 54.840 -0.187 0.000 0.816 218 L CB 2.098 43.882 42.059 -0.459 0.000 1.287 218 L HN 0.475 nan 8.230 nan 0.000 0.435 219 L N 2.231 123.510 121.223 0.094 0.000 2.409 219 L HA 0.392 4.733 4.340 0.001 0.000 0.272 219 L C -0.464 176.593 176.870 0.312 0.000 0.980 219 L CA -0.386 54.554 54.840 0.165 0.000 0.826 219 L CB 1.649 43.726 42.059 0.030 0.000 1.268 219 L HN 0.496 nan 8.230 nan 0.000 0.407 220 K N 3.384 123.932 120.400 0.246 0.000 2.220 220 K HA 0.248 4.569 4.320 0.001 0.000 0.283 220 K C -0.576 176.019 176.600 -0.007 0.000 1.098 220 K CA 0.221 56.531 56.287 0.037 0.000 0.928 220 K CB 0.201 32.574 32.500 -0.211 0.000 1.214 220 K HN 0.791 nan 8.250 nan 0.000 0.442 221 D N 2.817 123.246 120.400 0.049 0.000 2.516 221 D HA 0.089 4.730 4.640 0.001 0.000 0.241 221 D C 0.951 177.281 176.300 0.049 0.000 1.246 221 D CA 0.328 54.346 54.000 0.031 0.000 0.808 221 D CB 0.227 41.048 40.800 0.036 0.000 1.147 221 D HN 0.639 nan 8.370 nan 0.000 0.527 222 G N 1.177 110.038 108.800 0.103 0.000 2.189 222 G HA2 -0.417 3.544 3.960 0.001 0.000 0.267 222 G HA3 -0.417 3.544 3.960 0.001 0.000 0.267 222 G C 1.028 175.953 174.900 0.043 0.000 0.975 222 G CA 0.780 45.937 45.100 0.096 0.000 0.644 222 G HN 0.458 nan 8.290 nan 0.000 0.537 223 K N 0.255 120.681 120.400 0.043 0.000 2.365 223 K HA 0.531 4.852 4.320 0.001 0.000 0.197 223 K C 1.856 178.468 176.600 0.020 0.000 1.042 223 K CA 0.691 56.993 56.287 0.025 0.000 0.987 223 K CB 0.106 32.620 32.500 0.023 0.000 0.779 223 K HN 1.455 nan 8.250 nan 0.000 0.484 224 A N 2.141 124.980 122.820 0.031 0.000 2.783 224 A HA -0.234 4.087 4.320 0.001 0.000 0.292 224 A C -0.585 177.009 177.584 0.017 0.000 1.495 224 A CA 0.994 53.045 52.037 0.024 0.000 0.787 224 A CB -2.044 16.956 19.000 -0.000 0.000 1.017 224 A HN 0.456 nan 8.150 nan 0.000 0.516 225 E N -0.622 119.589 120.200 0.017 0.000 2.156 225 E HA 0.551 4.902 4.350 0.001 0.000 0.279 225 E C -0.164 176.432 176.600 -0.006 0.000 0.965 225 E CA -0.605 55.798 56.400 0.004 0.000 0.789 225 E CB 1.103 30.804 29.700 0.001 0.000 1.098 225 E HN 0.557 nan 8.360 nan 0.000 0.397 226 I N 3.045 123.609 120.570 -0.009 0.000 2.312 226 I HA 0.220 4.391 4.170 0.001 0.000 0.291 226 I C 0.544 176.650 176.117 -0.018 0.000 1.031 226 I CA -0.562 60.726 61.300 -0.019 0.000 1.293 226 I CB 1.018 39.010 38.000 -0.013 0.000 1.403 226 I HN 0.523 nan 8.210 nan 0.000 0.484 227 A N 5.539 128.342 122.820 -0.028 0.000 2.483 227 A HA 0.069 4.390 4.320 0.001 0.000 0.238 227 A C 1.158 178.743 177.584 0.001 0.000 1.070 227 A CA -0.001 52.027 52.037 -0.016 0.000 0.770 227 A CB 0.315 19.301 19.000 -0.023 0.000 1.008 227 A HN 0.863 nan 8.150 nan 0.000 0.497 228 Q N -0.004 119.801 119.800 0.008 0.000 2.181 228 Q HA -0.270 4.071 4.340 0.001 0.000 0.205 228 Q C 2.186 178.201 176.000 0.025 0.000 0.980 228 Q CA 2.008 57.819 55.803 0.015 0.000 0.862 228 Q CB -0.121 28.626 28.738 0.015 0.000 0.905 228 Q HN 0.984 nan 8.270 nan 0.000 0.429 229 Q N 0.070 119.891 119.800 0.035 0.000 2.291 229 Q HA -0.036 4.304 4.340 0.001 0.000 0.205 229 Q C 0.208 176.243 176.000 0.059 0.000 0.970 229 Q CA 0.435 56.270 55.803 0.054 0.000 0.876 229 Q CB 0.048 28.832 28.738 0.076 0.000 0.935 229 Q HN 0.052 nan 8.270 nan 0.000 0.455 230 V N 3.322 123.261 119.914 0.041 0.000 2.485 230 V HA 0.042 4.163 4.120 0.001 0.000 0.287 230 V C -0.128 175.986 176.094 0.033 0.000 1.022 230 V CA 0.101 62.425 62.300 0.039 0.000 1.067 230 V CB 0.527 32.356 31.823 0.010 0.000 0.967 230 V HN 0.389 nan 8.190 nan 0.000 0.479 231 N N 5.197 123.923 118.700 0.044 0.000 2.607 231 N HA 0.330 5.071 4.740 0.001 0.000 0.271 231 N C 0.520 176.047 175.510 0.028 0.000 1.142 231 N CA -0.429 52.641 53.050 0.033 0.000 0.810 231 N CB 1.378 39.890 38.487 0.043 0.000 1.306 231 N HN 0.492 nan 8.380 nan 0.000 0.536 232 I N 1.747 122.316 120.570 -0.002 0.000 2.163 232 I HA -0.264 3.907 4.170 0.001 0.000 0.243 232 I C 1.507 177.611 176.117 -0.021 0.000 1.085 232 I CA 1.232 62.510 61.300 -0.037 0.000 1.347 232 I CB 0.218 38.177 38.000 -0.068 0.000 1.044 232 I HN 0.451 nan 8.210 nan 0.000 0.408 233 E N 0.285 120.482 120.200 -0.005 0.000 2.077 233 E HA -0.209 4.142 4.350 0.001 0.000 0.193 233 E C 2.289 178.905 176.600 0.028 0.000 0.989 233 E CA 1.501 57.905 56.400 0.007 0.000 0.800 233 E CB -0.370 29.334 29.700 0.007 0.000 0.746 233 E HN 0.291 nan 8.360 nan 0.000 0.452 234 S N -0.288 115.436 115.700 0.039 0.000 2.368 234 S HA -0.132 4.339 4.470 0.001 0.000 0.225 234 S C 2.032 176.688 174.600 0.094 0.000 1.030 234 S CA 1.090 59.326 58.200 0.060 0.000 0.999 234 S CB -0.254 62.984 63.200 0.063 0.000 0.844 234 S HN 0.111 nan 8.310 nan 0.000 0.459 235 V N 2.153 122.136 119.914 0.115 0.000 2.343 235 V HA -0.131 3.990 4.120 0.001 0.000 0.247 235 V C 2.435 178.647 176.094 0.196 0.000 1.051 235 V CA 1.818 64.244 62.300 0.210 0.000 1.036 235 V CB -0.656 31.300 31.823 0.221 0.000 0.654 235 V HN 0.493 nan 8.190 nan 0.000 0.451 236 L N -0.529 120.761 121.223 0.111 0.000 2.083 236 L HA -0.261 4.080 4.340 0.001 0.000 0.209 236 L C 2.603 179.503 176.870 0.049 0.000 1.083 236 L CA 1.948 56.854 54.840 0.110 0.000 0.752 236 L CB -0.524 41.571 42.059 0.060 0.000 0.899 236 L HN 0.422 nan 8.230 nan 0.000 0.433 237 Q N 0.271 120.090 119.800 0.033 0.000 2.083 237 Q HA -0.203 4.138 4.340 0.001 0.000 0.198 237 Q C 2.188 178.167 176.000 -0.035 0.000 0.969 237 Q CA 1.394 57.200 55.803 0.005 0.000 0.838 237 Q CB 0.196 28.945 28.738 0.018 0.000 0.900 237 Q HN 0.357 nan 8.270 nan 0.000 0.436 238 K N 0.173 120.564 120.400 -0.016 0.000 2.097 238 K HA -0.154 4.166 4.320 0.001 0.000 0.205 238 K C 2.090 178.450 176.600 -0.401 0.000 1.050 238 K CA 1.151 57.409 56.287 -0.049 0.000 0.938 238 K CB -0.018 32.584 32.500 0.170 0.000 0.718 238 K HN 0.165 nan 8.250 nan 0.000 0.442 239 E N 0.881 120.681 120.200 -0.667 0.000 2.077 239 E HA -0.155 4.196 4.350 0.001 0.000 0.193 239 E C 1.879 178.154 176.600 -0.542 0.000 0.989 239 E CA 1.294 56.981 56.400 -1.188 0.000 0.800 239 E CB 0.026 29.291 29.700 -0.725 0.000 0.746 239 E HN 0.064 nan 8.360 nan 0.000 0.452 240 S N 0.466 116.009 115.700 -0.263 0.000 2.368 240 S HA -0.133 4.338 4.470 0.001 0.000 0.225 240 S C 1.210 175.735 174.600 -0.125 0.000 1.030 240 S CA 1.145 59.262 58.200 -0.140 0.000 0.999 240 S CB -0.507 62.658 63.200 -0.057 0.000 0.844 240 S HN 0.628 nan 8.310 nan 0.000 0.459 241 E N 0.000 120.128 120.200 -0.120 0.000 2.725 241 E HA 0.000 4.351 4.350 0.001 0.000 0.291 241 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 241 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440