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 3gxa_1_C DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAWN EGAA 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.713 176.600 0.188 0.000 0.988 43 K CA 0.000 56.362 56.287 0.125 0.000 0.838 43 K CB 0.000 32.528 32.500 0.047 0.000 1.064 44 E N 0.862 121.107 120.200 0.076 0.000 2.151 44 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 44 E C -1.261 175.310 176.600 -0.048 0.000 0.936 44 E CA -0.673 55.759 56.400 0.053 0.000 0.777 44 E CB 1.075 30.788 29.700 0.021 0.000 1.108 44 E HN 0.417 nan 8.360 nan 0.000 0.401 45 I N 4.272 124.838 120.570 -0.008 0.000 2.378 45 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 45 I C -0.575 175.566 176.117 0.041 0.000 0.992 45 I CA -1.009 60.220 61.300 -0.118 0.000 1.154 45 I CB 1.837 39.822 38.000 -0.025 0.000 1.315 45 I HN 0.245 nan 8.210 nan 0.000 0.448 46 V N 6.849 126.717 119.914 -0.077 0.000 2.350 46 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 46 V C -0.352 175.768 176.094 0.044 0.000 1.028 46 V CA -0.460 61.870 62.300 0.051 0.000 0.860 46 V CB 0.765 32.588 31.823 0.000 0.000 0.990 46 V HN 0.349 nan 8.190 nan 0.000 0.453 47 F N 2.681 122.674 119.950 0.071 0.000 2.404 47 F HA 0.694 5.221 4.527 -0.000 0.000 0.345 47 F C 0.957 176.846 175.800 0.149 0.000 1.110 47 F CA -0.417 57.656 58.000 0.122 0.000 1.130 47 F CB 1.716 40.810 39.000 0.156 0.000 1.129 47 F HN 0.525 nan 8.300 nan 0.000 0.500 48 G N 1.583 110.555 108.800 0.285 0.000 2.502 48 G HA2 0.571 4.531 3.960 -0.000 0.000 0.311 48 G HA3 0.571 4.531 3.960 -0.000 0.000 0.311 48 G C -0.815 174.253 174.900 0.279 0.000 1.270 48 G CA -0.509 44.806 45.100 0.359 0.000 0.948 48 G HN 0.730 nan 8.290 nan 0.000 0.487 49 T N -1.134 113.638 114.554 0.364 0.000 2.838 49 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 49 T C 0.420 175.318 174.700 0.330 0.000 1.113 49 T CA -0.412 61.872 62.100 0.306 0.000 1.008 49 T CB 1.484 70.571 68.868 0.364 0.000 1.259 49 T HN 0.679 nan 8.240 nan 0.000 0.520 50 T N -0.236 114.520 114.554 0.337 0.000 2.882 50 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 50 T C 0.453 175.300 174.700 0.245 0.000 1.014 50 T CA -0.809 61.460 62.100 0.283 0.000 1.049 50 T CB 0.524 69.563 68.868 0.284 0.000 1.001 50 T HN 0.659 nan 8.240 nan 0.000 0.525 51 V N 2.782 122.804 119.914 0.180 0.000 2.599 51 V HA 0.487 4.607 4.120 -0.000 0.000 0.300 51 V C 1.411 177.581 176.094 0.127 0.000 1.034 51 V CA 1.395 63.781 62.300 0.144 0.000 1.115 51 V CB -0.473 31.425 31.823 0.126 0.000 0.934 51 V HN 1.491 nan 8.190 nan 0.000 0.485 52 G N 4.742 113.621 108.800 0.132 0.000 2.501 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 52 G C 0.449 175.440 174.900 0.151 0.000 1.158 52 G CA 0.458 45.630 45.100 0.120 0.000 1.079 52 G HN 0.883 nan 8.290 nan 0.000 0.586 53 D N 0.274 120.741 120.400 0.112 0.000 2.157 53 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 53 D C 2.004 178.375 176.300 0.120 0.000 1.004 53 D CA 2.707 56.791 54.000 0.140 0.000 0.854 53 D CB -0.535 40.303 40.800 0.063 0.000 0.936 53 D HN 0.325 nan 8.370 nan 0.000 0.446 54 F N 0.849 120.906 119.950 0.178 0.000 2.407 54 F HA 0.249 4.776 4.527 -0.000 0.000 0.299 54 F C 2.749 178.689 175.800 0.234 0.000 1.097 54 F CA 0.814 58.928 58.000 0.192 0.000 1.422 54 F CB -0.750 38.361 39.000 0.184 0.000 1.067 54 F HN 0.196 nan 8.300 nan 0.000 0.539 55 G N -0.464 108.562 108.800 0.376 0.000 2.395 55 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 55 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 55 G C 1.371 176.418 174.900 0.244 0.000 1.177 55 G CA 0.550 45.817 45.100 0.279 0.000 0.794 55 G HN 0.176 nan 8.290 nan 0.000 0.532 56 D N 0.614 121.175 120.400 0.267 0.000 2.221 56 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 56 D C 2.459 178.976 176.300 0.362 0.000 0.982 56 D CA 0.723 54.889 54.000 0.276 0.000 0.857 56 D CB -0.178 40.803 40.800 0.301 0.000 0.934 56 D HN 0.313 nan 8.370 nan 0.000 0.475 57 M N -0.008 119.869 119.600 0.461 0.000 2.099 57 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 57 M C 2.332 178.787 176.300 0.260 0.000 1.067 57 M CA 0.914 56.546 55.300 0.553 0.000 1.124 57 M CB -0.047 32.933 32.600 0.633 0.000 1.353 57 M HN -0.110 nan 8.290 nan 0.000 0.410 58 V N 0.521 120.524 119.914 0.148 0.000 2.307 58 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 58 V C 2.170 178.188 176.094 -0.126 0.000 1.045 58 V CA 1.782 64.005 62.300 -0.128 0.000 1.024 58 V CB -0.691 30.987 31.823 -0.241 0.000 0.651 58 V HN 0.438 nan 8.190 nan 0.000 0.449 59 K N 0.176 120.563 120.400 -0.021 0.000 2.001 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 59 K C 2.070 178.643 176.600 -0.045 0.000 1.048 59 K CA 1.791 58.063 56.287 -0.024 0.000 0.932 59 K CB -0.217 32.298 32.500 0.025 0.000 0.715 59 K HN 0.574 nan 8.250 nan 0.000 0.437 60 E N -0.082 120.103 120.200 -0.024 0.000 2.358 60 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 60 E C 1.730 178.162 176.600 -0.279 0.000 1.010 60 E CA 0.743 57.086 56.400 -0.096 0.000 0.856 60 E CB 0.241 29.940 29.700 -0.003 0.000 0.795 60 E HN 0.169 nan 8.360 nan 0.000 0.504 61 Q N -0.552 119.062 119.800 -0.309 0.000 2.477 61 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 61 Q C 1.773 177.643 176.000 -0.218 0.000 0.706 61 Q CA 0.002 55.577 55.803 -0.380 0.000 0.900 61 Q CB 0.096 28.383 28.738 -0.752 0.000 1.285 61 Q HN 0.028 nan 8.270 nan 0.000 0.504 62 I N 1.736 122.168 120.570 -0.231 0.000 2.208 62 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 62 I C 2.301 178.273 176.117 -0.242 0.000 1.097 62 I CA 1.750 62.851 61.300 -0.331 0.000 1.363 62 I CB -1.151 36.513 38.000 -0.560 0.000 1.051 62 I HN 0.508 nan 8.210 nan 0.000 0.413 63 Q N 0.929 120.594 119.800 -0.225 0.000 2.002 63 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 63 Q C -0.377 175.581 176.000 -0.071 0.000 0.988 63 Q CA 2.368 58.085 55.803 -0.143 0.000 0.843 63 Q CB -0.808 27.860 28.738 -0.117 0.000 0.908 63 Q HN 0.260 nan 8.270 nan 0.000 0.420 64 P HA -0.204 nan 4.420 nan 0.000 0.213 64 P C 0.589 177.872 177.300 -0.028 0.000 1.176 64 P CA 1.795 64.866 63.100 -0.048 0.000 0.919 64 P CB -0.155 31.502 31.700 -0.072 0.000 0.791 65 E N -0.726 119.443 120.200 -0.051 0.000 2.136 65 E HA -0.229 4.121 4.350 -0.000 0.000 0.208 65 E C 1.981 178.597 176.600 0.026 0.000 1.035 65 E CA 1.234 57.617 56.400 -0.028 0.000 0.838 65 E CB -0.748 28.914 29.700 -0.064 0.000 0.748 65 E HN 0.230 nan 8.360 nan 0.000 0.459 66 L N 0.228 121.471 121.223 0.033 0.000 2.156 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 66 L C 2.372 179.379 176.870 0.228 0.000 1.095 66 L CA 0.798 55.724 54.840 0.144 0.000 0.770 66 L CB -0.189 41.919 42.059 0.081 0.000 0.914 66 L HN 0.119 nan 8.230 nan 0.000 0.439 67 E N 0.887 121.159 120.200 0.119 0.000 2.028 67 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 67 E C 1.593 178.237 176.600 0.073 0.000 0.988 67 E CA 1.080 57.540 56.400 0.100 0.000 0.799 67 E CB 0.079 29.807 29.700 0.047 0.000 0.755 67 E HN 0.407 nan 8.360 nan 0.000 0.447 68 K N 0.466 120.896 120.400 0.049 0.000 2.699 68 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 68 K C 0.760 177.382 176.600 0.038 0.000 1.008 68 K CA 0.761 57.066 56.287 0.029 0.000 1.100 68 K CB 0.153 32.661 32.500 0.015 0.000 0.878 68 K HN -0.067 nan 8.250 nan 0.000 0.496 69 K N 0.041 120.480 120.400 0.065 0.000 2.520 69 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 69 K C -0.041 176.511 176.600 -0.081 0.000 1.122 69 K CA 0.283 56.599 56.287 0.050 0.000 1.045 69 K CB 1.327 33.937 32.500 0.183 0.000 0.932 69 K HN 0.421 nan 8.250 nan 0.000 0.571 70 G N 1.897 110.661 108.800 -0.059 0.000 2.291 70 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.271 70 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.271 70 G C -0.907 173.852 174.900 -0.235 0.000 1.099 70 G CA -0.090 44.926 45.100 -0.141 0.000 0.919 70 G HN 0.169 nan 8.290 nan 0.000 0.496 71 Y N -0.320 120.008 120.300 0.047 0.000 2.477 71 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 71 Y C 0.780 176.710 175.900 0.050 0.000 0.981 71 Y CA -0.534 57.603 58.100 0.063 0.000 1.033 71 Y CB 2.180 40.700 38.460 0.100 0.000 1.245 71 Y HN 0.228 nan 8.280 nan 0.000 0.455 72 T N 2.326 117.028 114.554 0.247 0.000 2.795 72 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 72 T C -0.742 174.045 174.700 0.145 0.000 0.980 72 T CA -0.712 61.473 62.100 0.142 0.000 1.012 72 T CB 1.194 70.117 68.868 0.092 0.000 0.936 72 T HN 0.290 nan 8.240 nan 0.000 0.457 73 V N 3.251 123.232 119.914 0.112 0.000 2.487 73 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 73 V C -0.062 176.092 176.094 0.101 0.000 1.028 73 V CA -0.834 61.540 62.300 0.123 0.000 0.860 73 V CB 1.762 33.624 31.823 0.066 0.000 0.991 73 V HN 0.805 nan 8.190 nan 0.000 0.427 74 K N 4.372 124.857 120.400 0.142 0.000 2.323 74 K HA 0.676 4.996 4.320 -0.000 0.000 0.259 74 K C -1.595 175.106 176.600 0.168 0.000 0.947 74 K CA -0.749 55.605 56.287 0.112 0.000 0.819 74 K CB 1.773 34.319 32.500 0.077 0.000 1.109 74 K HN 0.518 nan 8.250 nan 0.000 0.429 75 L N 5.143 126.437 121.223 0.119 0.000 2.313 75 L HA 0.447 4.787 4.340 -0.000 0.000 0.283 75 L C -1.588 175.337 176.870 0.091 0.000 1.013 75 L CA -0.473 54.455 54.840 0.147 0.000 0.816 75 L CB 1.787 43.907 42.059 0.100 0.000 1.236 75 L HN 0.356 nan 8.230 nan 0.000 0.419 76 V N 4.979 124.959 119.914 0.110 0.000 2.376 76 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 76 V C -0.243 175.815 176.094 -0.060 0.000 1.015 76 V CA -0.665 61.613 62.300 -0.036 0.000 0.834 76 V CB 1.290 33.077 31.823 -0.062 0.000 1.001 76 V HN 0.749 nan 8.190 nan 0.000 0.428 77 E N 4.285 124.399 120.200 -0.144 0.000 2.216 77 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 77 E C -1.383 175.066 176.600 -0.251 0.000 0.997 77 E CA -0.324 56.054 56.400 -0.038 0.000 0.817 77 E CB 1.827 31.551 29.700 0.041 0.000 1.096 77 E HN 0.533 nan 8.360 nan 0.000 0.393 78 F N 0.216 120.169 119.950 0.005 0.000 2.480 78 F HA 0.163 4.690 4.527 -0.000 0.000 0.329 78 F C 1.688 177.505 175.800 0.030 0.000 1.091 78 F CA -0.724 57.267 58.000 -0.014 0.000 0.972 78 F CB 1.776 40.718 39.000 -0.097 0.000 1.150 78 F HN 0.437 nan 8.300 nan 0.000 0.467 79 T N -3.194 111.485 114.554 0.209 0.000 3.043 79 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 79 T C 0.277 175.119 174.700 0.237 0.000 1.094 79 T CA 0.382 62.603 62.100 0.201 0.000 1.127 79 T CB -0.341 68.603 68.868 0.127 0.000 0.905 79 T HN 0.633 nan 8.240 nan 0.000 0.490 80 D N -0.399 120.117 120.400 0.193 0.000 2.442 80 D HA 0.101 4.741 4.640 -0.000 0.000 0.254 80 D C -0.224 176.186 176.300 0.183 0.000 1.069 80 D CA -0.892 53.197 54.000 0.148 0.000 1.017 80 D CB 0.944 41.816 40.800 0.121 0.000 1.172 80 D HN 0.027 nan 8.370 nan 0.000 0.561 81 Y N -0.654 119.718 120.300 0.120 0.000 2.457 81 Y HA 0.114 4.664 4.550 -0.000 0.000 0.263 81 Y C 1.949 177.890 175.900 0.067 0.000 1.164 81 Y CA -0.282 57.867 58.100 0.082 0.000 1.274 81 Y CB -0.036 38.489 38.460 0.109 0.000 1.097 81 Y HN 0.196 nan 8.280 nan 0.000 0.523 82 V N -0.649 119.405 119.914 0.233 0.000 2.492 82 V HA -0.091 4.028 4.120 -0.000 0.000 0.241 82 V C 2.217 178.298 176.094 -0.022 0.000 1.041 82 V CA 1.137 63.595 62.300 0.263 0.000 1.057 82 V CB -0.280 31.742 31.823 0.332 0.000 0.711 82 V HN 0.135 nan 8.190 nan 0.000 0.468 83 R N 0.322 120.761 120.500 -0.102 0.000 2.075 83 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 83 R C 0.001 175.929 176.300 -0.619 0.000 1.126 83 R CA 1.571 57.547 56.100 -0.207 0.000 0.963 83 R CB -1.699 28.616 30.300 0.026 0.000 0.858 83 R HN 0.438 nan 8.270 nan 0.000 0.435 84 P HA -0.180 nan 4.420 nan 0.000 0.214 84 P C 0.595 177.471 177.300 -0.705 0.000 1.169 84 P CA 1.397 63.688 63.100 -1.348 0.000 0.908 84 P CB -0.095 30.500 31.700 -1.842 0.000 0.791 85 N N -1.093 117.271 118.700 -0.561 0.000 2.289 85 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 85 N C 1.689 177.104 175.510 -0.158 0.000 1.016 85 N CA 0.947 53.811 53.050 -0.310 0.000 0.872 85 N CB -0.609 37.608 38.487 -0.451 0.000 0.973 85 N HN 0.216 nan 8.380 nan 0.000 0.433 86 L N 0.148 121.277 121.223 -0.156 0.000 2.131 86 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 86 L C 2.288 179.130 176.870 -0.047 0.000 1.087 86 L CA 0.669 55.492 54.840 -0.027 0.000 0.767 86 L CB -0.341 41.725 42.059 0.011 0.000 0.917 86 L HN 0.052 nan 8.230 nan 0.000 0.441 87 A N -0.259 122.492 122.820 -0.114 0.000 2.066 87 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 87 A C 2.234 179.796 177.584 -0.037 0.000 1.157 87 A CA 1.018 53.033 52.037 -0.037 0.000 0.670 87 A CB -0.376 18.632 19.000 0.014 0.000 0.804 87 A HN 0.375 nan 8.150 nan 0.000 0.453 88 L N -0.688 120.483 121.223 -0.088 0.000 2.022 88 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 88 L C 2.506 179.365 176.870 -0.019 0.000 1.076 88 L CA 1.298 56.105 54.840 -0.055 0.000 0.749 88 L CB -0.473 41.543 42.059 -0.073 0.000 0.903 88 L HN 0.342 nan 8.230 nan 0.000 0.439 89 A N -0.962 121.852 122.820 -0.009 0.000 2.276 89 A HA -0.160 4.160 4.320 -0.000 0.000 0.205 89 A C 1.763 179.357 177.584 0.017 0.000 1.234 89 A CA 1.016 53.062 52.037 0.015 0.000 0.797 89 A CB -0.527 18.494 19.000 0.035 0.000 0.769 89 A HN 0.637 nan 8.150 nan 0.000 0.491 90 E N -2.261 117.945 120.200 0.010 0.000 2.490 90 E HA 0.275 4.625 4.350 -0.000 0.000 0.209 90 E C 1.289 177.897 176.600 0.012 0.000 0.971 90 E CA 0.420 56.830 56.400 0.016 0.000 0.988 90 E CB 0.251 29.964 29.700 0.022 0.000 1.029 90 E HN 0.679 nan 8.360 nan 0.000 0.496 91 G N 1.727 110.530 108.800 0.004 0.000 2.217 91 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 91 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 91 G C 0.774 175.670 174.900 -0.008 0.000 0.990 91 G CA 0.484 45.581 45.100 -0.005 0.000 0.627 91 G HN 0.378 nan 8.290 nan 0.000 0.522 92 E N -0.173 120.033 120.200 0.011 0.000 2.418 92 E HA 0.233 4.583 4.350 -0.000 0.000 0.197 92 E C 0.626 177.243 176.600 0.028 0.000 1.026 92 E CA 0.389 56.806 56.400 0.027 0.000 0.862 92 E CB -0.039 29.698 29.700 0.062 0.000 0.799 92 E HN 0.593 nan 8.360 nan 0.000 0.518 93 L N -0.106 121.119 121.223 0.003 0.000 2.409 93 L HA 0.274 4.614 4.340 -0.000 0.000 0.262 93 L C 0.120 176.946 176.870 -0.074 0.000 0.992 93 L CA -0.886 53.944 54.840 -0.016 0.000 0.817 93 L CB 2.010 44.075 42.059 0.010 0.000 1.350 93 L HN -0.178 nan 8.230 nan 0.000 0.411 94 D N 1.150 121.459 120.400 -0.152 0.000 2.301 94 D HA 0.285 4.925 4.640 -0.000 0.000 0.206 94 D C 0.067 176.345 176.300 -0.037 0.000 0.979 94 D CA 1.100 54.970 54.000 -0.217 0.000 0.874 94 D CB 1.926 42.351 40.800 -0.625 0.000 0.968 94 D HN 0.315 nan 8.370 nan 0.000 0.510 95 I N 0.584 121.079 120.570 -0.125 0.000 2.882 95 I HA 0.158 4.328 4.170 -0.000 0.000 0.298 95 I C -2.063 173.976 176.117 -0.130 0.000 1.462 95 I CA -0.777 60.456 61.300 -0.111 0.000 1.000 95 I CB 2.133 40.051 38.000 -0.136 0.000 1.340 95 I HN -0.192 nan 8.210 nan 0.000 0.462 96 N N 5.413 124.064 118.700 -0.081 0.000 2.262 96 N HA 0.684 5.424 4.740 -0.000 0.000 0.295 96 N C -1.938 173.569 175.510 -0.005 0.000 1.161 96 N CA -0.667 52.381 53.050 -0.004 0.000 0.767 96 N CB 2.374 40.843 38.487 -0.029 0.000 1.499 96 N HN 0.242 nan 8.380 nan 0.000 0.476 97 V N 2.164 122.105 119.914 0.044 0.000 2.419 97 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 97 V C -0.902 175.040 176.094 -0.253 0.000 1.017 97 V CA -0.498 61.678 62.300 -0.205 0.000 0.844 97 V CB -0.145 31.544 31.823 -0.223 0.000 1.011 97 V HN 0.916 nan 8.190 nan 0.000 0.429 98 F N 2.475 122.068 119.950 -0.595 0.000 3.110 98 F HA 0.308 4.835 4.527 -0.000 0.000 0.415 98 F C -0.032 175.525 175.800 -0.405 0.000 1.036 98 F CA -0.381 57.360 58.000 -0.431 0.000 0.860 98 F CB 0.091 38.982 39.000 -0.182 0.000 1.568 98 F HN 0.414 nan 8.300 nan 0.000 0.517 99 Q N 1.695 120.658 119.800 -1.396 0.000 2.458 99 Q HA 0.523 4.863 4.340 -0.000 0.000 0.282 99 Q C -1.393 174.249 176.000 -0.597 0.000 1.106 99 Q CA -0.876 54.142 55.803 -1.308 0.000 0.814 99 Q CB 2.163 29.886 28.738 -1.691 0.000 1.425 99 Q HN 0.495 nan 8.270 nan 0.000 0.437 100 H N -1.152 117.774 119.070 -0.241 0.000 2.544 100 H HA 0.349 4.905 4.556 -0.000 0.000 0.342 100 H C 0.541 175.904 175.328 0.059 0.000 1.185 100 H CA -0.919 55.155 56.048 0.042 0.000 1.264 100 H CB 1.187 31.049 29.762 0.167 0.000 1.607 100 H HN 0.827 nan 8.280 nan 0.000 0.550 101 K N 0.306 120.891 120.400 0.310 0.000 2.044 101 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 101 K C -0.895 175.764 176.600 0.100 0.000 1.049 101 K CA 1.629 57.919 56.287 0.005 0.000 0.927 101 K CB -1.104 31.268 32.500 -0.213 0.000 0.713 101 K HN 0.487 nan 8.250 nan 0.000 0.443 102 P HA -0.185 nan 4.420 nan 0.000 0.216 102 P C 0.761 178.233 177.300 0.287 0.000 1.150 102 P CA 1.162 64.406 63.100 0.241 0.000 0.843 102 P CB -0.086 31.790 31.700 0.292 0.000 0.787 103 Y N -0.300 120.147 120.300 0.245 0.000 2.263 103 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 103 Y C 2.110 178.002 175.900 -0.014 0.000 1.130 103 Y CA 1.050 59.168 58.100 0.030 0.000 1.179 103 Y CB -0.789 37.466 38.460 -0.343 0.000 0.998 103 Y HN -0.208 nan 8.280 nan 0.000 0.532 104 L N -0.076 121.203 121.223 0.093 0.000 2.046 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 104 L C 1.489 178.358 176.870 -0.002 0.000 1.077 104 L CA 2.215 57.060 54.840 0.008 0.000 0.747 104 L CB -0.587 41.412 42.059 -0.099 0.000 0.896 104 L HN 0.262 nan 8.230 nan 0.000 0.432 105 D N -0.003 120.385 120.400 -0.020 0.000 2.144 105 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 105 D C 1.750 178.040 176.300 -0.017 0.000 0.978 105 D CA 1.208 55.190 54.000 -0.029 0.000 0.833 105 D CB -0.087 40.689 40.800 -0.041 0.000 0.961 105 D HN 0.379 nan 8.370 nan 0.000 0.470 106 D N -0.347 120.036 120.400 -0.029 0.000 2.097 106 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 106 D C 1.667 177.934 176.300 -0.056 0.000 0.984 106 D CA 0.459 54.423 54.000 -0.060 0.000 0.826 106 D CB -0.360 40.384 40.800 -0.094 0.000 0.973 106 D HN 0.107 nan 8.370 nan 0.000 0.460 107 F N 1.344 121.150 119.950 -0.240 0.000 2.293 107 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 107 F C 1.984 177.802 175.800 0.029 0.000 1.086 107 F CA 1.026 58.963 58.000 -0.105 0.000 1.375 107 F CB 0.163 39.038 39.000 -0.210 0.000 1.045 107 F HN -0.190 nan 8.300 nan 0.000 0.516 108 K N 0.161 120.689 120.400 0.214 0.000 2.025 108 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 108 K C 2.222 178.855 176.600 0.056 0.000 1.049 108 K CA 1.511 57.883 56.287 0.142 0.000 0.933 108 K CB -0.200 32.334 32.500 0.056 0.000 0.714 108 K HN 0.178 nan 8.250 nan 0.000 0.438 109 K N 1.435 121.835 120.400 0.001 0.000 2.026 109 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 109 K C 1.976 178.523 176.600 -0.089 0.000 1.048 109 K CA 1.836 58.099 56.287 -0.040 0.000 0.929 109 K CB 0.061 32.532 32.500 -0.048 0.000 0.713 109 K HN 0.238 nan 8.250 nan 0.000 0.439 110 E N -1.226 118.881 120.200 -0.154 0.000 2.347 110 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 110 E C 0.844 177.169 176.600 -0.459 0.000 1.008 110 E CA 0.941 57.160 56.400 -0.302 0.000 0.852 110 E CB 0.014 29.488 29.700 -0.376 0.000 0.783 110 E HN 0.471 nan 8.360 nan 0.000 0.505 111 H N 0.531 119.456 119.070 -0.242 0.000 2.784 111 H HA 0.171 4.727 4.556 -0.000 0.000 0.273 111 H C -0.064 175.216 175.328 -0.080 0.000 1.112 111 H CA -0.266 55.658 56.048 -0.206 0.000 1.162 111 H CB 0.454 30.013 29.762 -0.339 0.000 1.586 111 H HN 0.157 nan 8.280 nan 0.000 0.548 112 N N 1.668 120.379 118.700 0.019 0.000 2.650 112 N HA -0.185 4.555 4.740 -0.000 0.000 0.272 112 N C -0.787 174.755 175.510 0.053 0.000 1.058 112 N CA 0.316 53.379 53.050 0.021 0.000 0.765 112 N CB -0.945 37.541 38.487 -0.001 0.000 0.902 112 N HN 0.372 nan 8.380 nan 0.000 0.551 113 L N 0.825 122.095 121.223 0.078 0.000 2.325 113 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 113 L C 0.645 177.543 176.870 0.046 0.000 1.023 113 L CA -0.746 54.144 54.840 0.083 0.000 0.811 113 L CB 1.483 43.628 42.059 0.144 0.000 1.249 113 L HN 0.064 nan 8.230 nan 0.000 0.431 114 D N 4.404 124.823 120.400 0.032 0.000 2.631 114 D HA 0.387 5.027 4.640 -0.000 0.000 0.227 114 D C -0.532 175.771 176.300 0.006 0.000 1.146 114 D CA -0.114 53.894 54.000 0.013 0.000 1.009 114 D CB -0.086 40.721 40.800 0.012 0.000 1.057 114 D HN 0.377 nan 8.370 nan 0.000 0.509 115 I N -1.408 119.161 120.570 -0.002 0.000 3.074 115 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 115 I C -0.722 175.362 176.117 -0.056 0.000 1.153 115 I CA -0.887 60.400 61.300 -0.022 0.000 0.993 115 I CB 2.379 40.371 38.000 -0.012 0.000 1.237 115 I HN 0.074 nan 8.210 nan 0.000 0.443 116 T N -1.101 113.401 114.554 -0.087 0.000 2.762 116 T HA 0.462 4.812 4.350 -0.000 0.000 0.301 116 T C -0.992 173.598 174.700 -0.183 0.000 1.299 116 T CA -0.860 61.156 62.100 -0.140 0.000 1.005 116 T CB 1.775 70.562 68.868 -0.136 0.000 1.377 116 T HN 0.869 nan 8.240 nan 0.000 0.504 117 E N 0.593 120.630 120.200 -0.272 0.000 2.283 117 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 117 E C -0.341 176.137 176.600 -0.204 0.000 1.031 117 E CA -0.787 55.439 56.400 -0.291 0.000 0.868 117 E CB 1.572 30.916 29.700 -0.592 0.000 1.094 117 E HN 0.415 nan 8.360 nan 0.000 0.401 118 V N 0.813 120.653 119.914 -0.125 0.000 2.939 118 V HA 0.252 4.372 4.120 -0.000 0.000 0.228 118 V C 0.250 176.475 176.094 0.219 0.000 1.162 118 V CA 0.992 63.264 62.300 -0.048 0.000 1.222 118 V CB -0.345 31.369 31.823 -0.181 0.000 1.053 118 V HN 0.703 nan 8.190 nan 0.000 0.504 119 F N -0.734 119.342 119.950 0.210 0.000 2.613 119 F HA 0.781 5.308 4.527 -0.000 0.000 0.314 119 F C -0.529 175.140 175.800 -0.218 0.000 1.075 119 F CA -1.448 56.590 58.000 0.063 0.000 0.945 119 F CB 0.926 39.901 39.000 -0.041 0.000 1.310 119 F HN -0.021 nan 8.300 nan 0.000 0.467 120 Q N 1.301 120.865 119.800 -0.394 0.000 2.256 120 Q HA 0.699 5.039 4.340 -0.000 0.000 0.232 120 Q C -0.721 175.113 176.000 -0.276 0.000 0.965 120 Q CA -1.090 54.291 55.803 -0.702 0.000 0.908 120 Q CB 2.373 30.475 28.738 -1.059 0.000 1.209 120 Q HN 0.748 nan 8.270 nan 0.000 0.489 121 V N -2.311 117.428 119.914 -0.291 0.000 3.007 121 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 121 V C -2.825 173.244 176.094 -0.043 0.000 1.120 121 V CA -3.052 59.202 62.300 -0.077 0.000 0.980 121 V CB 1.629 33.464 31.823 0.020 0.000 1.033 121 V HN 0.558 nan 8.190 nan 0.000 0.429 122 P HA 0.253 nan 4.420 nan 0.000 0.261 122 P C -0.317 177.145 177.300 0.270 0.000 1.183 122 P CA 0.790 63.932 63.100 0.069 0.000 0.761 122 P CB 0.277 32.013 31.700 0.061 0.000 0.785 123 T N 1.020 115.691 114.554 0.195 0.000 2.912 123 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 123 T C -0.607 173.812 174.700 -0.469 0.000 1.052 123 T CA -0.965 61.161 62.100 0.044 0.000 0.996 123 T CB 1.077 70.036 68.868 0.153 0.000 1.070 123 T HN 0.271 nan 8.240 nan 0.000 0.465 124 A N 5.663 127.901 122.820 -0.971 0.000 2.488 124 A HA 0.571 4.891 4.320 -0.000 0.000 0.249 124 A C -2.001 175.312 177.584 -0.451 0.000 1.083 124 A CA -1.046 50.332 52.037 -1.099 0.000 0.768 124 A CB -0.469 18.026 19.000 -0.841 0.000 1.017 124 A HN 0.788 nan 8.150 nan 0.000 0.496 125 P HA 0.249 nan 4.420 nan 0.000 0.277 125 P C -0.375 176.847 177.300 -0.130 0.000 1.240 125 P CA -0.483 62.488 63.100 -0.215 0.000 0.798 125 P CB 0.800 32.361 31.700 -0.231 0.000 0.979 126 L N 1.707 122.862 121.223 -0.113 0.000 2.426 126 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 126 L C 0.355 177.177 176.870 -0.081 0.000 1.169 126 L CA 0.773 55.581 54.840 -0.053 0.000 0.836 126 L CB -0.002 42.001 42.059 -0.093 0.000 1.112 126 L HN 0.642 nan 8.230 nan 0.000 0.465 127 G N 4.703 113.499 108.800 -0.008 0.000 2.690 127 G HA2 0.466 4.426 3.960 -0.000 0.000 0.293 127 G HA3 0.466 4.426 3.960 -0.000 0.000 0.293 127 G C -2.058 172.723 174.900 -0.199 0.000 1.399 127 G CA -0.674 44.284 45.100 -0.237 0.000 0.890 127 G HN 0.611 nan 8.290 nan 0.000 0.485 128 L N 1.759 122.821 121.223 -0.268 0.000 2.262 128 L HA 0.630 4.969 4.340 -0.000 0.000 0.288 128 L C -1.366 175.396 176.870 -0.181 0.000 1.035 128 L CA -0.750 54.036 54.840 -0.091 0.000 0.820 128 L CB 0.065 42.065 42.059 -0.097 0.000 1.204 128 L HN 0.535 nan 8.230 nan 0.000 0.424 129 Y N 5.912 126.301 120.300 0.149 0.000 2.457 129 Y HA 0.551 5.101 4.550 -0.000 0.000 0.333 129 Y C -1.877 174.180 175.900 0.261 0.000 1.119 129 Y CA -2.248 55.951 58.100 0.165 0.000 1.143 129 Y CB 1.148 39.677 38.460 0.115 0.000 1.230 129 Y HN 0.514 nan 8.280 nan 0.000 0.469 130 P HA 0.143 nan 4.420 nan 0.000 0.276 130 P C -0.324 177.081 177.300 0.175 0.000 1.230 130 P CA 0.266 63.559 63.100 0.321 0.000 0.776 130 P CB 1.793 33.634 31.700 0.234 0.000 0.888 131 G N 2.987 111.804 108.800 0.029 0.000 3.110 131 G HA2 0.122 4.082 3.960 -0.000 0.000 0.207 131 G HA3 0.122 4.082 3.960 -0.000 0.000 0.207 131 G C 0.938 175.785 174.900 -0.089 0.000 1.841 131 G CA -0.179 44.910 45.100 -0.019 0.000 0.751 131 G HN 0.310 nan 8.290 nan 0.000 0.771 132 K N -0.570 119.740 120.400 -0.150 0.000 2.148 132 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 132 K C 0.765 177.252 176.600 -0.188 0.000 1.050 132 K CA 0.399 56.602 56.287 -0.139 0.000 0.942 132 K CB -0.176 32.245 32.500 -0.131 0.000 0.724 132 K HN 0.100 nan 8.250 nan 0.000 0.446 133 L N 0.874 121.878 121.223 -0.365 0.000 2.360 133 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 133 L C 0.902 177.672 176.870 -0.167 0.000 1.057 133 L CA -0.540 54.085 54.840 -0.358 0.000 0.803 133 L CB 1.278 42.922 42.059 -0.690 0.000 1.207 133 L HN -0.075 nan 8.230 nan 0.000 0.445 134 K N 0.403 120.812 120.400 0.016 0.000 2.360 134 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 134 K C 0.167 176.902 176.600 0.225 0.000 1.049 134 K CA 0.207 56.566 56.287 0.120 0.000 1.049 134 K CB 0.724 33.268 32.500 0.074 0.000 0.881 134 K HN 0.672 nan 8.250 nan 0.000 0.542 135 S N -0.993 114.889 115.700 0.303 0.000 2.579 135 S HA 0.396 4.866 4.470 -0.000 0.000 0.272 135 S C 0.747 175.554 174.600 0.346 0.000 1.141 135 S CA -0.834 57.533 58.200 0.279 0.000 0.843 135 S CB 1.064 64.361 63.200 0.162 0.000 1.122 135 S HN -0.031 nan 8.310 nan 0.000 0.468 136 L N 1.074 122.423 121.223 0.209 0.000 2.353 136 L HA -0.064 4.276 4.340 -0.000 0.000 0.220 136 L C 2.372 179.359 176.870 0.195 0.000 1.133 136 L CA 1.184 56.139 54.840 0.191 0.000 0.798 136 L CB -0.627 41.504 42.059 0.120 0.000 0.922 136 L HN 0.772 nan 8.230 nan 0.000 0.445 137 E N 0.346 120.636 120.200 0.151 0.000 2.158 137 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 137 E C 1.419 178.067 176.600 0.080 0.000 0.982 137 E CA 0.725 57.183 56.400 0.097 0.000 0.823 137 E CB -0.104 29.642 29.700 0.077 0.000 0.766 137 E HN 0.598 nan 8.360 nan 0.000 0.468 138 E N 1.384 121.661 120.200 0.129 0.000 2.516 138 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 138 E C 0.060 176.709 176.600 0.081 0.000 1.069 138 E CA -0.116 56.341 56.400 0.096 0.000 0.876 138 E CB 0.187 29.947 29.700 0.100 0.000 0.843 138 E HN -0.036 nan 8.360 nan 0.000 0.530 139 V N 2.056 122.008 119.914 0.064 0.000 2.599 139 V HA -0.025 4.095 4.120 -0.000 0.000 0.300 139 V C 0.304 176.296 176.094 -0.169 0.000 1.034 139 V CA 0.423 62.657 62.300 -0.112 0.000 1.115 139 V CB 0.524 31.984 31.823 -0.606 0.000 0.934 139 V HN 0.037 nan 8.190 nan 0.000 0.485 140 K N 2.998 123.308 120.400 -0.150 0.000 2.328 140 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 140 K C -0.309 176.206 176.600 -0.143 0.000 0.955 140 K CA -0.769 55.443 56.287 -0.125 0.000 0.817 140 K CB 1.355 33.810 32.500 -0.076 0.000 1.208 140 K HN 0.675 nan 8.250 nan 0.000 0.432 141 D N 1.925 122.256 120.400 -0.114 0.000 2.402 141 D HA 0.138 4.778 4.640 -0.000 0.000 0.268 141 D C 0.270 176.530 176.300 -0.067 0.000 1.294 141 D CA 1.880 55.824 54.000 -0.095 0.000 0.945 141 D CB 0.157 40.918 40.800 -0.065 0.000 1.112 141 D HN 0.770 nan 8.370 nan 0.000 0.517 142 G N 2.403 111.165 108.800 -0.064 0.000 2.175 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.182 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.182 142 G C 0.493 175.378 174.900 -0.024 0.000 1.003 142 G CA 0.010 45.091 45.100 -0.032 0.000 0.666 142 G HN 0.536 nan 8.290 nan 0.000 0.506 143 S N 1.362 117.035 115.700 -0.045 0.000 2.563 143 S HA 0.468 4.937 4.470 -0.000 0.000 0.284 143 S C 0.899 175.531 174.600 0.054 0.000 1.331 143 S CA 0.849 59.044 58.200 -0.009 0.000 1.047 143 S CB 0.832 64.034 63.200 0.003 0.000 0.859 143 S HN 1.154 nan 8.310 nan 0.000 0.514 144 T N -0.270 114.322 114.554 0.064 0.000 2.799 144 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 144 T C -0.530 174.280 174.700 0.183 0.000 0.973 144 T CA -0.771 61.387 62.100 0.097 0.000 1.035 144 T CB 0.784 69.683 68.868 0.050 0.000 0.932 144 T HN 0.237 nan 8.240 nan 0.000 0.469 145 V N 3.605 123.645 119.914 0.209 0.000 2.447 145 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 145 V C 0.457 176.672 176.094 0.203 0.000 1.021 145 V CA -0.972 61.488 62.300 0.267 0.000 0.850 145 V CB 1.532 33.541 31.823 0.310 0.000 1.005 145 V HN 1.209 nan 8.190 nan 0.000 0.426 146 S N 3.954 119.764 115.700 0.184 0.000 2.580 146 S HA 0.886 5.356 4.470 -0.000 0.000 0.274 146 S C -0.090 174.614 174.600 0.173 0.000 1.329 146 S CA 0.109 58.399 58.200 0.151 0.000 1.036 146 S CB 1.819 65.088 63.200 0.115 0.000 0.919 146 S HN 1.625 nan 8.310 nan 0.000 0.515 147 A N 1.978 124.903 122.820 0.176 0.000 2.608 147 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 147 A C -3.177 174.536 177.584 0.215 0.000 1.066 147 A CA -1.731 50.431 52.037 0.208 0.000 0.676 147 A CB 0.883 20.039 19.000 0.260 0.000 1.277 147 A HN 0.658 nan 8.150 nan 0.000 0.413 148 P HA 0.072 nan 4.420 nan 0.000 0.265 148 P C -0.175 177.274 177.300 0.248 0.000 1.193 148 P CA 0.282 63.518 63.100 0.228 0.000 0.765 148 P CB 0.531 32.395 31.700 0.275 0.000 0.823 149 N N 0.889 119.680 118.700 0.152 0.000 2.336 149 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 149 N C 0.061 175.618 175.510 0.078 0.000 1.113 149 N CA 0.054 53.127 53.050 0.039 0.000 0.858 149 N CB -0.479 38.002 38.487 -0.009 0.000 0.970 149 N HN 0.364 nan 8.380 nan 0.000 0.471 150 D N 0.551 121.085 120.400 0.222 0.000 2.341 150 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 150 D C -1.596 174.867 176.300 0.271 0.000 1.106 150 D CA -1.393 52.766 54.000 0.264 0.000 0.905 150 D CB 1.713 42.777 40.800 0.440 0.000 1.202 150 D HN -0.028 nan 8.370 nan 0.000 0.426 151 P HA -0.275 nan 4.420 nan 0.000 0.215 151 P C 1.606 179.067 177.300 0.268 0.000 1.163 151 P CA 1.921 65.154 63.100 0.221 0.000 0.894 151 P CB -0.063 31.713 31.700 0.128 0.000 0.791 152 S N -0.929 114.934 115.700 0.272 0.000 2.383 152 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 152 S C 1.946 176.720 174.600 0.289 0.000 1.026 152 S CA 1.017 59.405 58.200 0.313 0.000 0.981 152 S CB -1.228 62.224 63.200 0.419 0.000 0.818 152 S HN 0.079 nan 8.310 nan 0.000 0.472 153 N N 0.317 119.218 118.700 0.336 0.000 2.376 153 N HA 0.101 4.841 4.740 -0.000 0.000 0.177 153 N C 1.254 176.874 175.510 0.183 0.000 1.024 153 N CA 0.704 53.890 53.050 0.227 0.000 0.893 153 N CB -0.395 38.287 38.487 0.325 0.000 0.980 153 N HN 0.480 nan 8.380 nan 0.000 0.439 154 F N 2.369 122.381 119.950 0.103 0.000 2.234 154 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 154 F C 2.212 178.036 175.800 0.039 0.000 1.087 154 F CA 0.646 58.690 58.000 0.073 0.000 1.340 154 F CB -0.303 38.747 39.000 0.084 0.000 1.031 154 F HN -0.037 nan 8.300 nan 0.000 0.500 155 A N 0.948 123.786 122.820 0.029 0.000 1.902 155 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 155 A C 2.392 179.885 177.584 -0.152 0.000 1.181 155 A CA 1.634 53.630 52.037 -0.067 0.000 0.623 155 A CB -0.675 18.363 19.000 0.064 0.000 0.818 155 A HN 0.415 nan 8.150 nan 0.000 0.443 156 R N -0.544 119.845 120.500 -0.186 0.000 2.105 156 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 156 R C 2.011 178.186 176.300 -0.209 0.000 1.135 156 R CA 1.516 57.453 56.100 -0.273 0.000 0.967 156 R CB -0.715 29.297 30.300 -0.479 0.000 0.861 156 R HN 0.445 nan 8.270 nan 0.000 0.442 157 V N 1.737 121.520 119.914 -0.219 0.000 2.307 157 V HA -0.208 3.911 4.120 -0.000 0.000 0.245 157 V C 2.452 178.381 176.094 -0.276 0.000 1.045 157 V CA 1.556 63.726 62.300 -0.216 0.000 1.024 157 V CB -0.484 31.221 31.823 -0.197 0.000 0.651 157 V HN 0.247 nan 8.190 nan 0.000 0.449 158 L N -0.327 120.658 121.223 -0.396 0.000 2.017 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 158 L C 2.553 179.309 176.870 -0.191 0.000 1.073 158 L CA 1.281 55.935 54.840 -0.311 0.000 0.745 158 L CB -0.793 41.064 42.059 -0.337 0.000 0.894 158 L HN 0.196 nan 8.230 nan 0.000 0.432 159 V N -0.144 119.676 119.914 -0.156 0.000 2.324 159 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 159 V C 2.473 178.498 176.094 -0.116 0.000 1.060 159 V CA 2.200 64.440 62.300 -0.101 0.000 1.042 159 V CB -0.424 31.367 31.823 -0.054 0.000 0.650 159 V HN 0.467 nan 8.190 nan 0.000 0.450 160 M N -0.759 118.759 119.600 -0.137 0.000 2.117 160 M HA -0.160 4.319 4.480 -0.000 0.000 0.262 160 M C 2.071 178.163 176.300 -0.347 0.000 1.065 160 M CA 1.950 57.157 55.300 -0.155 0.000 1.114 160 M CB -0.143 32.388 32.600 -0.114 0.000 1.361 160 M HN 0.264 nan 8.290 nan 0.000 0.408 161 L N -0.121 120.916 121.223 -0.310 0.000 2.131 161 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 161 L C 1.911 178.610 176.870 -0.286 0.000 1.092 161 L CA 1.486 56.118 54.840 -0.346 0.000 0.759 161 L CB -0.794 41.180 42.059 -0.141 0.000 0.903 161 L HN 0.402 nan 8.230 nan 0.000 0.435 162 D N -0.124 120.157 120.400 -0.198 0.000 2.224 162 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 162 D C 2.002 178.202 176.300 -0.166 0.000 0.965 162 D CA 0.859 54.777 54.000 -0.135 0.000 0.852 162 D CB 0.269 41.016 40.800 -0.088 0.000 0.947 162 D HN 0.313 nan 8.370 nan 0.000 0.494 163 E N -0.387 119.679 120.200 -0.224 0.000 2.170 163 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 163 E C 1.997 178.363 176.600 -0.389 0.000 0.981 163 E CA 0.331 56.604 56.400 -0.211 0.000 0.830 163 E CB 0.115 29.760 29.700 -0.091 0.000 0.775 163 E HN 0.374 nan 8.360 nan 0.000 0.470 164 L N -0.202 120.608 121.223 -0.688 0.000 2.478 164 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 164 L C 1.562 178.120 176.870 -0.520 0.000 1.140 164 L CA 0.620 54.907 54.840 -0.922 0.000 0.842 164 L CB -0.120 40.933 42.059 -1.677 0.000 0.953 164 L HN 0.344 nan 8.230 nan 0.000 0.452 165 G N -1.625 107.001 108.800 -0.291 0.000 2.176 165 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 165 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 165 G C 0.416 175.414 174.900 0.164 0.000 0.979 165 G CA 0.212 45.290 45.100 -0.037 0.000 0.641 165 G HN 0.298 nan 8.290 nan 0.000 0.530 166 W N 0.729 121.949 121.300 -0.134 0.000 2.525 166 W HA 0.429 5.089 4.660 -0.000 0.000 0.259 166 W C 1.676 178.152 176.519 -0.071 0.000 1.253 166 W CA 0.753 58.036 57.345 -0.103 0.000 1.262 166 W CB -0.531 28.855 29.460 -0.124 0.000 1.122 166 W HN 0.659 nan 8.180 nan 0.000 0.607 167 I N -2.350 118.298 120.570 0.129 0.000 3.191 167 I HA 0.628 4.798 4.170 -0.000 0.000 0.313 167 I C -0.874 175.256 176.117 0.022 0.000 1.193 167 I CA -1.616 59.723 61.300 0.064 0.000 0.968 167 I CB 2.323 40.349 38.000 0.044 0.000 1.262 167 I HN -0.387 nan 8.210 nan 0.000 0.456 168 K N 3.542 123.951 120.400 0.015 0.000 2.502 168 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 168 K C -1.842 174.758 176.600 0.000 0.000 0.947 168 K CA -0.374 55.915 56.287 0.004 0.000 0.834 168 K CB 1.319 33.825 32.500 0.009 0.000 1.112 168 K HN 0.780 nan 8.250 nan 0.000 0.427 169 L N 3.585 124.802 121.223 -0.009 0.000 2.421 169 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 169 L C 0.338 177.207 176.870 -0.001 0.000 1.122 169 L CA -0.849 53.986 54.840 -0.008 0.000 0.804 169 L CB 1.081 43.129 42.059 -0.018 0.000 1.150 169 L HN 0.568 nan 8.230 nan 0.000 0.457 170 K N 1.182 121.584 120.400 0.003 0.000 2.326 170 K HA 0.112 4.432 4.320 -0.000 0.000 0.275 170 K C -0.847 175.755 176.600 0.003 0.000 1.018 170 K CA -0.620 55.670 56.287 0.005 0.000 0.962 170 K CB 0.421 32.926 32.500 0.009 0.000 0.953 170 K HN 0.401 nan 8.250 nan 0.000 0.475 171 D N 0.638 121.039 120.400 0.003 0.000 2.372 171 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 171 D C 1.236 177.538 176.300 0.004 0.000 1.121 171 D CA 0.843 54.844 54.000 0.002 0.000 0.898 171 D CB 1.259 42.060 40.800 0.002 0.000 1.202 171 D HN 0.803 nan 8.370 nan 0.000 0.428 172 G N 1.235 110.037 108.800 0.003 0.000 2.176 172 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 172 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 172 G C 0.602 175.505 174.900 0.005 0.000 0.979 172 G CA 0.385 45.487 45.100 0.004 0.000 0.641 172 G HN 0.653 nan 8.290 nan 0.000 0.530 173 I N -1.303 119.271 120.570 0.006 0.000 2.720 173 I HA 0.602 4.772 4.170 -0.000 0.000 0.287 173 I C 0.338 176.461 176.117 0.011 0.000 1.090 173 I CA -0.886 60.419 61.300 0.010 0.000 1.384 173 I CB 0.847 38.854 38.000 0.011 0.000 1.420 173 I HN 0.014 nan 8.210 nan 0.000 0.575 174 N N 5.329 124.037 118.700 0.014 0.000 2.405 174 N HA 0.247 4.987 4.740 -0.000 0.000 0.260 174 N C -1.914 173.611 175.510 0.025 0.000 1.152 174 N CA -2.157 50.903 53.050 0.016 0.000 0.948 174 N CB 0.810 39.306 38.487 0.015 0.000 1.111 174 N HN 0.391 nan 8.380 nan 0.000 0.485 175 P HA -0.086 nan 4.420 nan 0.000 0.222 175 P C 1.071 178.415 177.300 0.073 0.000 1.147 175 P CA 0.975 64.098 63.100 0.039 0.000 0.790 175 P CB 0.250 31.974 31.700 0.039 0.000 0.780 176 L N -1.280 119.987 121.223 0.073 0.000 2.376 176 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 176 L C 1.438 178.374 176.870 0.110 0.000 1.133 176 L CA 1.688 56.596 54.840 0.112 0.000 0.816 176 L CB -1.098 40.991 42.059 0.049 0.000 0.933 176 L HN 0.150 nan 8.230 nan 0.000 0.449 177 T N -3.713 110.886 114.554 0.076 0.000 3.200 177 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 177 T C 0.598 175.341 174.700 0.073 0.000 1.009 177 T CA -0.144 62.002 62.100 0.077 0.000 0.907 177 T CB 0.224 69.124 68.868 0.055 0.000 1.120 177 T HN 0.111 nan 8.240 nan 0.000 0.534 178 A N 2.034 124.887 122.820 0.056 0.000 2.565 178 A HA 0.564 4.884 4.320 -0.000 0.000 0.237 178 A C 0.744 178.370 177.584 0.069 0.000 1.053 178 A CA 0.031 52.089 52.037 0.034 0.000 0.755 178 A CB -0.114 18.878 19.000 -0.013 0.000 0.980 178 A HN 0.990 nan 8.150 nan 0.000 0.506 179 S N 1.374 117.129 115.700 0.092 0.000 2.685 179 S HA 0.506 4.976 4.470 -0.000 0.000 0.282 179 S C 0.529 175.233 174.600 0.174 0.000 1.159 179 S CA -0.666 57.651 58.200 0.195 0.000 0.833 179 S CB 1.222 64.526 63.200 0.173 0.000 1.151 179 S HN 0.594 nan 8.310 nan 0.000 0.485 180 K N 0.348 120.907 120.400 0.265 0.000 2.160 180 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 180 K C 2.091 178.754 176.600 0.105 0.000 1.047 180 K CA 1.491 57.893 56.287 0.192 0.000 0.930 180 K CB -0.651 31.965 32.500 0.193 0.000 0.720 180 K HN 0.695 nan 8.250 nan 0.000 0.450 181 A N 1.503 124.376 122.820 0.088 0.000 2.121 181 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 181 A C 1.114 178.726 177.584 0.046 0.000 1.154 181 A CA 1.341 53.413 52.037 0.057 0.000 0.679 181 A CB -0.052 18.977 19.000 0.048 0.000 0.795 181 A HN 0.182 nan 8.150 nan 0.000 0.458 182 D N -0.294 120.136 120.400 0.049 0.000 2.339 182 D HA 0.149 4.789 4.640 -0.000 0.000 0.217 182 D C 0.159 176.474 176.300 0.024 0.000 1.050 182 D CA 0.164 54.183 54.000 0.032 0.000 0.856 182 D CB 0.092 40.909 40.800 0.027 0.000 0.922 182 D HN 0.440 nan 8.370 nan 0.000 0.518 183 I N 1.393 121.982 120.570 0.032 0.000 2.379 183 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 183 I C 1.469 177.600 176.117 0.024 0.000 1.063 183 I CA -0.444 60.872 61.300 0.026 0.000 1.351 183 I CB 1.662 39.685 38.000 0.039 0.000 1.410 183 I HN -0.149 nan 8.210 nan 0.000 0.505 184 A N 6.305 129.135 122.820 0.017 0.000 1.874 184 A HA 0.040 4.359 4.320 -0.000 0.000 0.214 184 A C 0.592 178.187 177.584 0.018 0.000 1.189 184 A CA 1.005 53.052 52.037 0.016 0.000 0.615 184 A CB 0.049 19.055 19.000 0.011 0.000 0.830 184 A HN 0.780 nan 8.150 nan 0.000 0.443 185 E N -1.049 119.162 120.200 0.019 0.000 2.321 185 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 185 E C -1.488 175.129 176.600 0.028 0.000 0.902 185 E CA -0.788 55.624 56.400 0.021 0.000 0.758 185 E CB 0.980 30.690 29.700 0.017 0.000 1.213 185 E HN 0.154 nan 8.360 nan 0.000 0.426 186 N N 3.715 122.433 118.700 0.031 0.000 3.331 186 N HA 0.114 4.854 4.740 -0.000 0.000 0.303 186 N C 0.713 176.244 175.510 0.034 0.000 1.326 186 N CA -0.018 53.056 53.050 0.040 0.000 1.207 186 N CB -0.071 38.441 38.487 0.042 0.000 1.477 186 N HN 0.658 nan 8.380 nan 0.000 0.541 187 L N 0.467 121.712 121.223 0.036 0.000 2.095 187 L HA -0.306 4.034 4.340 -0.000 0.000 0.229 187 L C 1.392 178.267 176.870 0.009 0.000 1.097 187 L CA 1.700 56.557 54.840 0.028 0.000 0.813 187 L CB -0.299 41.787 42.059 0.045 0.000 0.907 187 L HN 0.353 nan 8.230 nan 0.000 0.445 188 K N -0.214 120.188 120.400 0.004 0.000 2.498 188 K HA 0.160 4.479 4.320 -0.000 0.000 0.207 188 K C -0.164 176.410 176.600 -0.043 0.000 1.033 188 K CA -0.104 56.149 56.287 -0.057 0.000 1.138 188 K CB 0.158 32.555 32.500 -0.173 0.000 0.860 188 K HN 0.292 nan 8.250 nan 0.000 0.490 189 N N 1.743 120.440 118.700 -0.004 0.000 2.707 189 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 189 N C -0.507 175.010 175.510 0.012 0.000 0.998 189 N CA 0.368 53.422 53.050 0.007 0.000 0.751 189 N CB -0.721 37.764 38.487 -0.003 0.000 0.920 189 N HN 0.225 nan 8.380 nan 0.000 0.539 190 I N 0.414 121.004 120.570 0.033 0.000 2.692 190 I HA -0.019 4.150 4.170 -0.000 0.000 0.284 190 I C 1.019 177.182 176.117 0.077 0.000 1.159 190 I CA 0.519 61.855 61.300 0.059 0.000 1.423 190 I CB 0.498 38.576 38.000 0.130 0.000 1.380 190 I HN 0.134 nan 8.210 nan 0.000 0.580 191 K N 6.757 127.205 120.400 0.081 0.000 2.347 191 K HA 0.490 4.810 4.320 -0.000 0.000 0.262 191 K C -0.488 176.181 176.600 0.115 0.000 1.052 191 K CA -0.390 55.947 56.287 0.083 0.000 0.946 191 K CB 0.981 33.515 32.500 0.057 0.000 1.220 191 K HN 0.421 nan 8.250 nan 0.000 0.450 192 I N 3.135 123.789 120.570 0.140 0.000 2.452 192 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 192 I C 0.024 176.232 176.117 0.151 0.000 1.079 192 I CA -0.606 60.804 61.300 0.183 0.000 1.387 192 I CB 0.921 39.080 38.000 0.266 0.000 1.404 192 I HN 0.178 nan 8.210 nan 0.000 0.522 193 V N 7.033 127.032 119.914 0.140 0.000 2.277 193 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 193 V C 0.236 176.391 176.094 0.101 0.000 1.036 193 V CA -0.654 61.705 62.300 0.098 0.000 0.821 193 V CB 0.424 32.295 31.823 0.079 0.000 1.052 193 V HN 0.680 nan 8.190 nan 0.000 0.462 194 E N 5.285 125.526 120.200 0.068 0.000 2.290 194 E HA 0.548 4.898 4.350 -0.000 0.000 0.277 194 E C -0.782 175.833 176.600 0.024 0.000 1.035 194 E CA -0.066 56.358 56.400 0.041 0.000 0.873 194 E CB 1.172 30.820 29.700 -0.086 0.000 1.029 194 E HN 0.514 nan 8.360 nan 0.000 0.419 195 L N 1.791 123.041 121.223 0.043 0.000 2.341 195 L HA 0.387 4.727 4.340 -0.000 0.000 0.254 195 L C -0.205 176.680 176.870 0.025 0.000 1.040 195 L CA -1.246 53.607 54.840 0.021 0.000 0.837 195 L CB 1.676 43.743 42.059 0.013 0.000 1.425 195 L HN 0.364 nan 8.230 nan 0.000 0.414 196 E N 0.255 120.452 120.200 -0.004 0.000 2.373 196 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 196 E C 0.703 177.253 176.600 -0.084 0.000 1.032 196 E CA 0.735 57.127 56.400 -0.013 0.000 0.889 196 E CB 1.680 31.358 29.700 -0.036 0.000 0.984 196 E HN 0.581 nan 8.360 nan 0.000 0.425 197 A N 4.606 127.387 122.820 -0.066 0.000 1.909 197 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 197 A C 2.116 179.352 177.584 -0.581 0.000 1.223 197 A CA 2.759 54.717 52.037 -0.132 0.000 0.658 197 A CB -1.279 17.699 19.000 -0.036 0.000 0.831 197 A HN 0.760 nan 8.150 nan 0.000 0.462 198 A N -1.816 120.410 122.820 -0.991 0.000 2.076 198 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 198 A C 1.968 179.196 177.584 -0.594 0.000 1.160 198 A CA 1.680 52.928 52.037 -1.315 0.000 0.653 198 A CB -0.336 18.162 19.000 -0.837 0.000 0.801 198 A HN 0.580 nan 8.150 nan 0.000 0.455 199 Q N -0.569 119.029 119.800 -0.337 0.000 2.424 199 Q HA 0.155 4.495 4.340 -0.000 0.000 0.204 199 Q C 1.900 177.829 176.000 -0.119 0.000 0.933 199 Q CA 0.311 56.006 55.803 -0.180 0.000 0.929 199 Q CB -0.325 28.347 28.738 -0.110 0.000 1.037 199 Q HN 0.715 nan 8.270 nan 0.000 0.511 200 L N 0.917 122.072 121.223 -0.113 0.000 2.043 200 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 200 L C -0.556 176.299 176.870 -0.026 0.000 1.075 200 L CA 1.536 56.359 54.840 -0.029 0.000 0.752 200 L CB -1.708 40.364 42.059 0.023 0.000 0.891 200 L HN 0.145 nan 8.230 nan 0.000 0.432 201 P HA -0.173 nan 4.420 nan 0.000 0.215 201 P C 1.326 178.602 177.300 -0.040 0.000 1.157 201 P CA 1.414 64.480 63.100 -0.056 0.000 0.868 201 P CB -0.072 31.592 31.700 -0.060 0.000 0.788 202 R N -0.326 120.148 120.500 -0.044 0.000 2.148 202 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 202 R C 2.316 178.605 176.300 -0.018 0.000 1.088 202 R CA 1.598 57.679 56.100 -0.031 0.000 0.985 202 R CB -0.990 29.287 30.300 -0.037 0.000 0.880 202 R HN 0.328 nan 8.270 nan 0.000 0.451 203 S N 0.941 116.634 115.700 -0.013 0.000 2.442 203 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 203 S C 1.808 176.417 174.600 0.015 0.000 1.007 203 S CA 0.571 58.774 58.200 0.004 0.000 0.965 203 S CB -0.217 62.993 63.200 0.017 0.000 0.773 203 S HN 0.271 nan 8.310 nan 0.000 0.504 204 R N 1.292 121.803 120.500 0.018 0.000 2.185 204 R HA -0.047 4.293 4.340 -0.000 0.000 0.247 204 R C 2.225 178.528 176.300 0.005 0.000 1.159 204 R CA 1.353 57.468 56.100 0.026 0.000 0.988 204 R CB -0.643 29.674 30.300 0.028 0.000 0.871 204 R HN 0.618 nan 8.270 nan 0.000 0.458 205 A N 0.191 123.009 122.820 -0.003 0.000 2.251 205 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 205 A C 0.767 178.343 177.584 -0.013 0.000 1.187 205 A CA 0.642 52.672 52.037 -0.011 0.000 0.823 205 A CB 0.256 19.250 19.000 -0.010 0.000 0.846 205 A HN 0.139 nan 8.150 nan 0.000 0.486 206 D N -0.775 119.621 120.400 -0.008 0.000 2.479 206 D HA 0.185 4.825 4.640 -0.000 0.000 0.216 206 D C 0.373 176.668 176.300 -0.007 0.000 1.110 206 D CA 0.786 54.782 54.000 -0.007 0.000 0.841 206 D CB 1.133 41.933 40.800 0.000 0.000 1.040 206 D HN 0.363 nan 8.370 nan 0.000 0.505 207 V N -1.942 117.968 119.914 -0.007 0.000 3.130 207 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 207 V C 0.607 176.658 176.094 -0.072 0.000 1.158 207 V CA -0.796 61.499 62.300 -0.009 0.000 1.029 207 V CB 2.403 34.254 31.823 0.046 0.000 1.057 207 V HN -0.355 nan 8.190 nan 0.000 0.436 208 D N 0.624 120.947 120.400 -0.128 0.000 2.084 208 D HA 0.057 4.697 4.640 -0.000 0.000 0.194 208 D C 0.089 176.009 176.300 -0.634 0.000 0.990 208 D CA 2.280 56.030 54.000 -0.417 0.000 0.826 208 D CB -0.104 40.440 40.800 -0.428 0.000 0.971 208 D HN 0.530 nan 8.370 nan 0.000 0.453 209 F N -1.027 118.987 119.950 0.108 0.000 2.603 209 F HA 0.628 5.155 4.527 -0.000 0.000 0.317 209 F C -0.339 175.549 175.800 0.147 0.000 1.066 209 F CA -1.389 56.701 58.000 0.150 0.000 0.941 209 F CB 1.936 41.066 39.000 0.217 0.000 1.291 209 F HN -0.256 nan 8.300 nan 0.000 0.472 210 A N 1.174 124.220 122.820 0.377 0.000 2.375 210 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 210 A C -1.699 176.066 177.584 0.302 0.000 1.066 210 A CA -0.680 51.523 52.037 0.276 0.000 0.722 210 A CB 1.143 20.264 19.000 0.202 0.000 1.206 210 A HN 0.514 nan 8.150 nan 0.000 0.435 211 V N 3.533 123.588 119.914 0.235 0.000 2.368 211 V HA 0.382 4.502 4.120 -0.000 0.000 0.266 211 V C -0.148 176.083 176.094 0.229 0.000 1.045 211 V CA -0.182 62.244 62.300 0.210 0.000 0.899 211 V CB 0.971 32.869 31.823 0.125 0.000 1.006 211 V HN 0.627 nan 8.190 nan 0.000 0.470 212 V N 4.675 124.779 119.914 0.316 0.000 2.555 212 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 212 V C 0.032 176.275 176.094 0.247 0.000 1.038 212 V CA -1.146 61.303 62.300 0.248 0.000 0.887 212 V CB 2.061 33.958 31.823 0.124 0.000 0.991 212 V HN 0.870 nan 8.190 nan 0.000 0.434 213 N N 2.656 121.501 118.700 0.242 0.000 2.513 213 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 213 N C 1.401 176.993 175.510 0.137 0.000 1.180 213 N CA 0.623 53.801 53.050 0.214 0.000 0.948 213 N CB 1.175 39.863 38.487 0.335 0.000 1.083 213 N HN 0.849 nan 8.380 nan 0.000 0.455 214 G N 2.129 110.953 108.800 0.040 0.000 2.513 214 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 214 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 214 G C 1.326 176.168 174.900 -0.097 0.000 1.160 214 G CA 1.116 46.179 45.100 -0.061 0.000 0.767 214 G HN 0.807 nan 8.290 nan 0.000 0.571 215 N N -0.027 118.588 118.700 -0.142 0.000 2.104 215 N HA -0.189 4.550 4.740 -0.000 0.000 0.190 215 N C 2.018 177.454 175.510 -0.123 0.000 1.024 215 N CA 1.684 54.614 53.050 -0.201 0.000 0.853 215 N CB -0.776 37.566 38.487 -0.242 0.000 1.008 215 N HN 0.531 nan 8.380 nan 0.000 0.424 216 Y N 1.268 121.589 120.300 0.035 0.000 2.263 216 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 216 Y C 2.986 178.862 175.900 -0.039 0.000 1.130 216 Y CA 0.827 58.926 58.100 -0.002 0.000 1.179 216 Y CB -0.170 38.278 38.460 -0.019 0.000 0.998 216 Y HN 0.204 nan 8.280 nan 0.000 0.532 217 A N 0.650 123.518 122.820 0.080 0.000 1.865 217 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 217 A C 2.073 179.638 177.584 -0.031 0.000 1.191 217 A CA 1.814 53.810 52.037 -0.069 0.000 0.623 217 A CB -0.809 18.093 19.000 -0.163 0.000 0.826 217 A HN 0.360 nan 8.150 nan 0.000 0.444 218 I N 1.155 121.731 120.570 0.010 0.000 2.226 218 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 218 I C 2.759 178.907 176.117 0.051 0.000 1.100 218 I CA 2.120 63.446 61.300 0.044 0.000 1.374 218 I CB -1.609 36.443 38.000 0.087 0.000 1.057 218 I HN 0.528 nan 8.210 nan 0.000 0.413 219 S N -0.406 115.332 115.700 0.064 0.000 2.474 219 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 219 S C 1.808 176.448 174.600 0.066 0.000 0.997 219 S CA 0.942 59.190 58.200 0.079 0.000 0.949 219 S CB -0.379 62.890 63.200 0.115 0.000 0.766 219 S HN 0.330 nan 8.310 nan 0.000 0.517 220 S N 0.439 116.168 115.700 0.049 0.000 2.575 220 S HA 0.458 4.928 4.470 -0.000 0.000 0.215 220 S C 1.393 175.994 174.600 0.002 0.000 0.966 220 S CA 0.321 58.532 58.200 0.019 0.000 0.911 220 S CB 0.118 63.315 63.200 -0.005 0.000 0.780 220 S HN 1.035 nan 8.310 nan 0.000 0.514 221 G N 1.460 110.264 108.800 0.007 0.000 2.141 221 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 221 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 221 G C 0.035 174.930 174.900 -0.009 0.000 0.982 221 G CA 0.003 45.106 45.100 0.005 0.000 0.662 221 G HN 0.397 nan 8.290 nan 0.000 0.527 222 M N -0.362 119.217 119.600 -0.036 0.000 2.267 222 M HA 0.550 5.030 4.480 -0.000 0.000 0.303 222 M C 0.574 176.865 176.300 -0.014 0.000 1.164 222 M CA 0.086 55.344 55.300 -0.070 0.000 1.060 222 M CB 0.989 33.456 32.600 -0.222 0.000 1.455 222 M HN 0.055 nan 8.290 nan 0.000 0.483 223 K N 0.859 121.277 120.400 0.030 0.000 2.324 223 K HA 0.395 4.715 4.320 -0.000 0.000 0.253 223 K C 0.367 177.081 176.600 0.189 0.000 0.932 223 K CA -0.554 55.788 56.287 0.092 0.000 0.799 223 K CB 1.979 34.528 32.500 0.082 0.000 1.154 223 K HN 0.602 nan 8.250 nan 0.000 0.425 224 L N 0.944 122.274 121.223 0.179 0.000 2.127 224 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 224 L C 2.259 179.218 176.870 0.149 0.000 1.089 224 L CA 1.752 56.712 54.840 0.201 0.000 0.757 224 L CB -0.831 41.294 42.059 0.110 0.000 0.899 224 L HN 0.845 nan 8.230 nan 0.000 0.434 225 T N -3.916 110.707 114.554 0.115 0.000 3.051 225 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 225 T C 1.436 176.192 174.700 0.094 0.000 1.127 225 T CA 0.817 62.961 62.100 0.072 0.000 1.107 225 T CB -0.193 68.710 68.868 0.058 0.000 0.898 225 T HN 0.413 nan 8.240 nan 0.000 0.517 226 E N 1.268 121.578 120.200 0.183 0.000 2.358 226 E HA 0.302 4.652 4.350 -0.000 0.000 0.195 226 E C 1.099 177.816 176.600 0.194 0.000 1.010 226 E CA 0.084 56.619 56.400 0.224 0.000 0.856 226 E CB -0.068 29.809 29.700 0.294 0.000 0.795 226 E HN 0.703 nan 8.360 nan 0.000 0.504 227 A N 0.905 123.718 122.820 -0.012 0.000 2.511 227 A HA 0.044 4.364 4.320 -0.000 0.000 0.242 227 A C 0.880 178.348 177.584 -0.195 0.000 1.069 227 A CA 0.110 51.837 52.037 -0.517 0.000 0.763 227 A CB 0.227 18.787 19.000 -0.734 0.000 1.001 227 A HN 0.220 nan 8.150 nan 0.000 0.498 228 L N 0.884 122.022 121.223 -0.141 0.000 2.446 228 L HA 0.264 4.604 4.340 -0.000 0.000 0.219 228 L C 0.022 176.911 176.870 0.032 0.000 1.116 228 L CA 0.555 55.388 54.840 -0.011 0.000 0.844 228 L CB -0.111 41.976 42.059 0.046 0.000 0.970 228 L HN 0.689 nan 8.230 nan 0.000 0.457 229 F N 0.019 119.815 119.950 -0.256 0.000 2.635 229 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 229 F C -1.101 174.534 175.800 -0.275 0.000 1.119 229 F CA -0.684 57.165 58.000 -0.251 0.000 1.000 229 F CB 1.460 40.282 39.000 -0.296 0.000 1.278 229 F HN -0.218 nan 8.300 nan 0.000 0.446 230 Q N 3.549 122.867 119.800 -0.803 0.000 2.342 230 Q HA 0.258 4.598 4.340 -0.000 0.000 0.267 230 Q C -0.997 174.573 176.000 -0.718 0.000 1.038 230 Q CA -1.077 54.372 55.803 -0.589 0.000 0.832 230 Q CB 2.497 30.982 28.738 -0.423 0.000 1.323 230 Q HN 0.675 nan 8.270 nan 0.000 0.448 231 E N 4.299 124.257 120.200 -0.403 0.000 2.415 231 E HA -0.032 4.318 4.350 -0.000 0.000 0.260 231 E C -1.508 174.886 176.600 -0.343 0.000 1.016 231 E CA -1.233 54.988 56.400 -0.298 0.000 0.924 231 E CB 0.691 30.274 29.700 -0.195 0.000 0.961 231 E HN 0.344 nan 8.360 nan 0.000 0.459 232 P HA -0.090 nan 4.420 nan 0.000 0.220 232 P C 0.670 177.816 177.300 -0.257 0.000 1.152 232 P CA 0.355 63.298 63.100 -0.262 0.000 0.812 232 P CB 0.239 31.845 31.700 -0.157 0.000 0.792 233 S N -1.165 114.443 115.700 -0.154 0.000 2.587 233 S HA 0.131 4.601 4.470 -0.000 0.000 0.260 233 S C 0.421 174.861 174.600 -0.267 0.000 1.353 233 S CA -0.240 57.920 58.200 -0.068 0.000 0.995 233 S CB -0.161 63.066 63.200 0.046 0.000 0.912 233 S HN -0.019 nan 8.310 nan 0.000 0.568 234 F N 0.547 120.482 119.950 -0.024 0.000 2.706 234 F HA 0.388 4.915 4.527 -0.000 0.000 0.313 234 F C 1.876 177.623 175.800 -0.088 0.000 1.096 234 F CA 0.077 58.049 58.000 -0.045 0.000 1.219 234 F CB -0.177 38.790 39.000 -0.054 0.000 1.051 234 F HN 0.655 nan 8.300 nan 0.000 0.568 235 A N -0.922 121.872 122.820 -0.043 0.000 2.172 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 235 A C 0.931 178.195 177.584 -0.532 0.000 1.154 235 A CA 1.343 53.202 52.037 -0.296 0.000 0.701 235 A CB -0.880 17.822 19.000 -0.496 0.000 0.789 235 A HN 0.493 nan 8.150 nan 0.000 0.465 236 Y N -1.163 119.097 120.300 -0.066 0.000 2.555 236 Y HA 0.279 4.829 4.550 -0.000 0.000 0.259 236 Y C 0.577 176.473 175.900 -0.008 0.000 1.179 236 Y CA -0.834 57.192 58.100 -0.124 0.000 1.230 236 Y CB -0.037 38.243 38.460 -0.300 0.000 1.146 236 Y HN -0.043 nan 8.280 nan 0.000 0.526 237 V N 2.185 122.127 119.914 0.046 0.000 2.599 237 V HA -0.110 4.010 4.120 -0.000 0.000 0.300 237 V C 0.515 176.557 176.094 -0.086 0.000 1.034 237 V CA -0.207 62.070 62.300 -0.037 0.000 1.115 237 V CB -0.093 31.664 31.823 -0.110 0.000 0.934 237 V HN 0.431 nan 8.190 nan 0.000 0.485 238 N N 3.147 121.808 118.700 -0.064 0.000 2.453 238 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 238 N C -0.979 174.330 175.510 -0.335 0.000 1.252 238 N CA -0.048 52.931 53.050 -0.120 0.000 0.917 238 N CB 0.624 39.023 38.487 -0.147 0.000 1.117 238 N HN 0.559 nan 8.380 nan 0.000 0.442 239 W N 0.038 121.149 121.300 -0.314 0.000 2.781 239 W HA 0.311 4.971 4.660 -0.000 0.000 0.345 239 W C 0.083 176.287 176.519 -0.525 0.000 1.085 239 W CA -0.631 56.489 57.345 -0.376 0.000 1.198 239 W CB 1.036 30.315 29.460 -0.300 0.000 1.423 239 W HN 0.358 nan 8.180 nan 0.000 0.532 240 S N 1.313 116.729 115.700 -0.472 0.000 2.610 240 S HA 0.890 5.360 4.470 -0.000 0.000 0.273 240 S C -0.415 173.945 174.600 -0.400 0.000 1.274 240 S CA -0.708 57.121 58.200 -0.619 0.000 1.023 240 S CB 1.530 63.968 63.200 -1.271 0.000 0.962 240 S HN 0.739 nan 8.310 nan 0.000 0.523 241 A N 1.264 123.919 122.820 -0.275 0.000 2.435 241 A HA 0.854 5.173 4.320 -0.000 0.000 0.304 241 A C -0.292 177.217 177.584 -0.125 0.000 1.064 241 A CA -0.566 51.361 52.037 -0.184 0.000 0.727 241 A CB 1.423 20.343 19.000 -0.132 0.000 1.284 241 A HN 1.986 nan 8.150 nan 0.000 0.415 242 V N -1.211 118.649 119.914 -0.090 0.000 3.181 242 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 242 V C -0.602 175.488 176.094 -0.007 0.000 1.214 242 V CA -1.370 60.920 62.300 -0.016 0.000 1.053 242 V CB 1.484 33.318 31.823 0.018 0.000 1.069 242 V HN 0.846 nan 8.190 nan 0.000 0.441 243 K N 1.055 121.476 120.400 0.035 0.000 2.401 243 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 243 K C 1.248 177.858 176.600 0.018 0.000 1.018 243 K CA 0.573 56.877 56.287 0.028 0.000 0.981 243 K CB 0.894 33.423 32.500 0.048 0.000 0.933 243 K HN 0.860 nan 8.250 nan 0.000 0.477 244 T N 2.153 116.706 114.554 -0.002 0.000 2.653 244 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 244 T C 1.894 176.593 174.700 -0.002 0.000 1.035 244 T CA 1.929 64.020 62.100 -0.015 0.000 1.154 244 T CB -0.215 68.642 68.868 -0.018 0.000 0.862 244 T HN 0.779 nan 8.240 nan 0.000 0.441 245 A N 1.880 124.710 122.820 0.018 0.000 1.986 245 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 245 A C 1.856 179.466 177.584 0.043 0.000 1.171 245 A CA 1.781 53.836 52.037 0.029 0.000 0.640 245 A CB -0.495 18.529 19.000 0.041 0.000 0.811 245 A HN 0.434 nan 8.150 nan 0.000 0.451 246 D N -1.081 119.359 120.400 0.066 0.000 2.340 246 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 246 D C 1.573 177.828 176.300 -0.075 0.000 1.039 246 D CA 0.545 54.597 54.000 0.086 0.000 0.866 246 D CB 0.102 41.080 40.800 0.296 0.000 0.913 246 D HN 0.370 nan 8.370 nan 0.000 0.523 247 K N 1.445 121.805 120.400 -0.068 0.000 2.034 247 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 247 K C 0.784 177.305 176.600 -0.131 0.000 1.051 247 K CA 1.346 57.570 56.287 -0.105 0.000 0.931 247 K CB -0.082 32.378 32.500 -0.067 0.000 0.715 247 K HN -0.043 nan 8.250 nan 0.000 0.446 248 D N 0.636 120.983 120.400 -0.089 0.000 2.325 248 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 248 D C 0.019 176.259 176.300 -0.100 0.000 1.122 248 D CA 0.243 54.195 54.000 -0.080 0.000 0.850 248 D CB -0.119 40.658 40.800 -0.038 0.000 0.921 248 D HN 0.313 nan 8.370 nan 0.000 0.513 249 S N 0.013 115.600 115.700 -0.188 0.000 2.600 249 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 249 S C 1.156 175.611 174.600 -0.242 0.000 1.325 249 S CA -0.381 57.696 58.200 -0.205 0.000 1.002 249 S CB 2.374 65.355 63.200 -0.365 0.000 0.921 249 S HN -0.087 nan 8.310 nan 0.000 0.554 250 Q N 0.813 120.565 119.800 -0.080 0.000 2.212 250 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 250 Q C 1.837 177.867 176.000 0.049 0.000 0.950 250 Q CA 1.635 57.444 55.803 0.011 0.000 0.863 250 Q CB -0.302 28.505 28.738 0.116 0.000 0.944 250 Q HN 0.943 nan 8.270 nan 0.000 0.465 251 W N -0.284 121.089 121.300 0.120 0.000 2.402 251 W HA -0.060 4.600 4.660 -0.000 0.000 0.286 251 W C 1.068 177.563 176.519 -0.041 0.000 1.221 251 W CA 0.379 57.752 57.345 0.047 0.000 1.257 251 W CB -0.788 28.691 29.460 0.031 0.000 1.120 251 W HN 0.240 nan 8.180 nan 0.000 0.551 252 L N 2.235 122.778 121.223 -1.133 0.000 2.072 252 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 252 L C 2.804 179.479 176.870 -0.324 0.000 1.079 252 L CA 2.268 56.519 54.840 -0.981 0.000 0.752 252 L CB -1.096 40.269 42.059 -1.157 0.000 0.906 252 L HN -0.071 nan 8.230 nan 0.000 0.436 253 K N -0.692 119.560 120.400 -0.247 0.000 2.063 253 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 253 K C 1.758 178.332 176.600 -0.043 0.000 1.048 253 K CA 1.903 58.131 56.287 -0.098 0.000 0.928 253 K CB -0.185 32.279 32.500 -0.060 0.000 0.713 253 K HN 0.409 nan 8.250 nan 0.000 0.442 254 D N -0.050 120.347 120.400 -0.004 0.000 2.219 254 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 254 D C 1.812 178.116 176.300 0.007 0.000 0.970 254 D CA 0.837 54.865 54.000 0.047 0.000 0.851 254 D CB 0.278 41.181 40.800 0.172 0.000 0.943 254 D HN 0.081 nan 8.370 nan 0.000 0.488 255 V N 1.128 121.053 119.914 0.017 0.000 2.346 255 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 255 V C 2.878 178.974 176.094 0.002 0.000 1.037 255 V CA 2.024 64.406 62.300 0.136 0.000 1.029 255 V CB -0.676 31.334 31.823 0.312 0.000 0.663 255 V HN 0.327 nan 8.190 nan 0.000 0.454 256 T N 0.517 114.996 114.554 -0.125 0.000 2.708 256 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 256 T C 1.651 176.147 174.700 -0.340 0.000 1.037 256 T CA 1.889 63.684 62.100 -0.509 0.000 1.146 256 T CB -0.543 68.221 68.868 -0.172 0.000 0.865 256 T HN 0.737 nan 8.240 nan 0.000 0.435 257 E N 1.780 121.888 120.200 -0.153 0.000 2.204 257 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 257 E C 2.453 178.978 176.600 -0.126 0.000 0.989 257 E CA 0.838 57.175 56.400 -0.105 0.000 0.824 257 E CB -0.491 29.181 29.700 -0.046 0.000 0.756 257 E HN 0.707 nan 8.360 nan 0.000 0.477 258 A N 0.866 123.590 122.820 -0.160 0.000 1.969 258 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 258 A C 1.427 178.730 177.584 -0.468 0.000 1.169 258 A CA 0.806 52.708 52.037 -0.226 0.000 0.635 258 A CB -0.556 18.315 19.000 -0.214 0.000 0.810 258 A HN 0.285 nan 8.150 nan 0.000 0.445 259 Y N -0.185 119.763 120.300 -0.588 0.000 2.490 259 Y HA 0.128 4.678 4.550 -0.000 0.000 0.281 259 Y C 1.276 176.953 175.900 -0.371 0.000 1.174 259 Y CA 0.540 58.072 58.100 -0.946 0.000 1.295 259 Y CB 0.386 38.265 38.460 -0.968 0.000 1.062 259 Y HN 0.338 nan 8.280 nan 0.000 0.522 260 N N -0.892 117.782 118.700 -0.043 0.000 2.240 260 N HA 0.060 4.800 4.740 -0.000 0.000 0.240 260 N C -0.079 175.413 175.510 -0.030 0.000 1.277 260 N CA 0.195 53.313 53.050 0.114 0.000 0.873 260 N CB 0.646 39.202 38.487 0.115 0.000 1.222 260 N HN 0.102 nan 8.380 nan 0.000 0.507 261 S N -0.321 115.371 115.700 -0.013 0.000 2.669 261 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 261 S C 0.894 175.446 174.600 -0.081 0.000 1.225 261 S CA -0.353 57.821 58.200 -0.043 0.000 0.991 261 S CB 1.734 64.924 63.200 -0.016 0.000 0.987 261 S HN -0.056 nan 8.310 nan 0.000 0.552 262 D N 1.166 121.504 120.400 -0.103 0.000 2.144 262 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 262 D C 2.209 178.442 176.300 -0.112 0.000 0.984 262 D CA 1.657 55.572 54.000 -0.142 0.000 0.834 262 D CB -0.714 40.022 40.800 -0.108 0.000 0.955 262 D HN 0.697 nan 8.370 nan 0.000 0.465 263 A N 0.890 123.682 122.820 -0.045 0.000 1.865 263 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 263 A C 2.111 179.716 177.584 0.034 0.000 1.191 263 A CA 1.122 53.149 52.037 -0.016 0.000 0.623 263 A CB -1.065 17.933 19.000 -0.002 0.000 0.826 263 A HN 0.214 nan 8.150 nan 0.000 0.444 264 F N 0.780 120.698 119.950 -0.053 0.000 2.102 264 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 264 F C 2.229 178.070 175.800 0.069 0.000 1.105 264 F CA 2.192 60.232 58.000 0.067 0.000 1.239 264 F CB -0.233 38.806 39.000 0.064 0.000 0.991 264 F HN 0.140 nan 8.300 nan 0.000 0.474 265 K N 0.055 120.352 120.400 -0.171 0.000 2.032 265 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 265 K C 2.301 178.513 176.600 -0.647 0.000 1.048 265 K CA 1.418 57.367 56.287 -0.563 0.000 0.927 265 K CB -0.669 31.343 32.500 -0.813 0.000 0.712 265 K HN 0.359 nan 8.250 nan 0.000 0.441 266 A N 1.022 123.588 122.820 -0.423 0.000 1.902 266 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 266 A C 2.091 179.572 177.584 -0.173 0.000 1.181 266 A CA 1.532 53.380 52.037 -0.316 0.000 0.623 266 A CB -0.839 18.068 19.000 -0.155 0.000 0.818 266 A HN 0.457 nan 8.150 nan 0.000 0.443 267 Y N 0.884 121.035 120.300 -0.248 0.000 2.053 267 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 267 Y C 2.640 178.440 175.900 -0.168 0.000 1.159 267 Y CA 1.582 59.555 58.100 -0.211 0.000 1.125 267 Y CB -0.980 37.330 38.460 -0.250 0.000 0.969 267 Y HN 0.298 nan 8.280 nan 0.000 0.492 268 A N -0.013 122.532 122.820 -0.458 0.000 1.917 268 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 268 A C 2.065 179.667 177.584 0.031 0.000 1.182 268 A CA 2.138 54.045 52.037 -0.218 0.000 0.633 268 A CB -1.449 17.585 19.000 0.057 0.000 0.819 268 A HN 0.832 nan 8.150 nan 0.000 0.448 269 H N -0.166 118.850 119.070 -0.091 0.000 2.357 269 H HA -0.106 4.449 4.556 -0.000 0.000 0.301 269 H C 2.122 177.384 175.328 -0.111 0.000 1.082 269 H CA 1.386 57.405 56.048 -0.049 0.000 1.342 269 H CB 0.030 29.781 29.762 -0.018 0.000 1.389 269 H HN 0.714 nan 8.280 nan 0.000 0.511 270 K N 0.879 121.257 120.400 -0.037 0.000 2.314 270 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 270 K C 2.065 178.520 176.600 -0.242 0.000 1.045 270 K CA 0.604 56.828 56.287 -0.105 0.000 0.988 270 K CB 0.404 32.859 32.500 -0.075 0.000 0.783 270 K HN 0.102 nan 8.250 nan 0.000 0.484 271 R N -0.172 120.053 120.500 -0.459 0.000 2.225 271 R HA 0.166 4.506 4.340 -0.000 0.000 0.194 271 R C -0.334 175.361 176.300 -1.008 0.000 0.957 271 R CA 0.063 55.700 56.100 -0.773 0.000 1.042 271 R CB 0.520 30.141 30.300 -1.132 0.000 1.004 271 R HN 0.112 nan 8.270 nan 0.000 0.509 272 F N 1.589 121.270 119.950 -0.449 0.000 2.627 272 F HA 0.349 4.876 4.527 -0.000 0.000 0.329 272 F C -0.255 175.358 175.800 -0.312 0.000 1.378 272 F CA -0.814 56.807 58.000 -0.632 0.000 1.134 272 F CB 0.541 38.937 39.000 -1.007 0.000 1.229 272 F HN -0.069 nan 8.300 nan 0.000 0.537 273 E N 0.250 120.425 120.200 -0.040 0.000 2.383 273 E HA 0.392 4.742 4.350 -0.000 0.000 0.264 273 E C 1.346 178.044 176.600 0.163 0.000 1.050 273 E CA 0.921 57.346 56.400 0.043 0.000 0.896 273 E CB 0.761 30.463 29.700 0.003 0.000 0.982 273 E HN 0.698 nan 8.360 nan 0.000 0.424 274 G N 2.727 111.614 108.800 0.146 0.000 2.225 274 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 274 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 274 G C -0.104 174.922 174.900 0.211 0.000 0.988 274 G CA 0.319 45.510 45.100 0.152 0.000 0.625 274 G HN 0.611 nan 8.290 nan 0.000 0.527 275 Y N 1.391 121.708 120.300 0.029 0.000 2.379 275 Y HA 0.401 4.951 4.550 -0.000 0.000 0.337 275 Y C 1.343 177.243 175.900 0.000 0.000 1.238 275 Y CA -0.312 57.793 58.100 0.009 0.000 1.405 275 Y CB 0.590 39.062 38.460 0.021 0.000 1.310 275 Y HN -0.056 nan 8.280 nan 0.000 0.569 276 K N 1.768 122.205 120.400 0.062 0.000 2.298 276 K HA 0.221 4.540 4.320 -0.000 0.000 0.280 276 K C -0.465 176.183 176.600 0.080 0.000 1.032 276 K CA -0.282 56.038 56.287 0.055 0.000 0.958 276 K CB 0.880 33.330 32.500 -0.084 0.000 0.978 276 K HN 0.564 nan 8.250 nan 0.000 0.472 277 S N 3.204 118.969 115.700 0.109 0.000 2.654 277 S HA 0.340 4.810 4.470 -0.000 0.000 0.283 277 S C -2.372 172.091 174.600 -0.228 0.000 1.180 277 S CA -1.383 56.770 58.200 -0.077 0.000 1.021 277 S CB 1.197 64.459 63.200 0.105 0.000 1.018 277 S HN 0.389 nan 8.310 nan 0.000 0.532 278 P HA 0.136 nan 4.420 nan 0.000 0.268 278 P C 0.178 177.279 177.300 -0.331 0.000 1.205 278 P CA -0.018 62.717 63.100 -0.608 0.000 0.771 278 P CB 0.407 31.502 31.700 -1.007 0.000 0.858 279 A N 4.127 126.808 122.820 -0.232 0.000 1.908 279 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 279 A C 2.087 179.657 177.584 -0.024 0.000 1.181 279 A CA 2.191 54.153 52.037 -0.124 0.000 0.627 279 A CB -1.664 17.279 19.000 -0.095 0.000 0.818 279 A HN 0.559 nan 8.150 nan 0.000 0.445 280 A N -1.945 120.881 122.820 0.011 0.000 2.131 280 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 280 A C 1.697 179.471 177.584 0.316 0.000 1.158 280 A CA 1.315 53.439 52.037 0.145 0.000 0.665 280 A CB -0.737 18.365 19.000 0.169 0.000 0.795 280 A HN 0.750 nan 8.150 nan 0.000 0.460 281 W N -0.288 121.020 121.300 0.013 0.000 2.770 281 W HA 0.130 4.790 4.660 -0.000 0.000 0.256 281 W C 0.466 176.997 176.519 0.020 0.000 1.291 281 W CA 0.023 57.392 57.345 0.040 0.000 1.396 281 W CB -0.691 28.821 29.460 0.086 0.000 1.114 281 W HN 0.445 nan 8.180 nan 0.000 0.637 282 N N 0.774 119.590 118.700 0.194 0.000 2.727 282 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 282 N C 0.316 175.874 175.510 0.080 0.000 1.048 282 N CA 1.359 54.456 53.050 0.079 0.000 0.714 282 N CB -1.495 37.028 38.487 0.059 0.000 0.959 282 N HN 0.421 nan 8.380 nan 0.000 0.544 283 E N -0.208 120.062 120.200 0.117 0.000 2.474 283 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 283 E C 1.503 178.125 176.600 0.038 0.000 1.039 283 E CA 0.384 56.848 56.400 0.107 0.000 0.881 283 E CB 0.158 29.979 29.700 0.201 0.000 0.970 283 E HN 0.590 nan 8.360 nan 0.000 0.486 284 G N 1.472 110.248 108.800 -0.041 0.000 2.552 284 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 284 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 284 G C 0.063 174.985 174.900 0.037 0.000 1.234 284 G CA -0.405 44.644 45.100 -0.085 0.000 0.944 284 G HN 0.444 nan 8.290 nan 0.000 0.568 285 A N -0.189 122.707 122.820 0.127 0.000 2.354 285 A HA 0.903 5.223 4.320 -0.000 0.000 0.269 285 A C 0.993 178.654 177.584 0.128 0.000 1.109 285 A CA 1.134 53.326 52.037 0.258 0.000 0.800 285 A CB 0.555 19.677 19.000 0.203 0.000 1.045 285 A HN 2.531 nan 8.150 nan 0.000 0.489 286 A N 0.000 122.887 122.820 0.111 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.068 52.037 0.051 0.000 0.836 286 A CB 0.000 19.029 19.000 0.048 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486