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 1muf_1_A DATA FIRST_RESID 81 DATA SEQUENCE VLQGTYVDGE LNGPAQEYDT DGRLIFKGQY KDNIRHGVCW IYYPDGGSLV DATA SEQUENCE GEVNEDGEXT GEKIAYVYPD ERTALYGKFI DGEXIEGKLA TLXSTEEGRP DATA SEQUENCE HFELXPGNSV YHFDKSTSSC ISTNALLPDP YESERVYVAE SLISSAGEGL DATA SEQUENCE FSKVAVGPNT VXSFYNGVRI THQEVDSRDW ALNGNTLSLD EETVIDVPEP DATA SEQUENCE YNHVSKYCAS LGHKANHSFT PNCIYDXFVH PRFGPIKCIR TLRAVEADEE DATA SEQUENCE LTVAYGY 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 81 V HA 0.000 nan 4.120 nan 0.000 0.244 81 V C 0.000 176.223 176.094 0.215 0.000 1.182 81 V CA 0.000 62.391 62.300 0.151 0.000 1.235 81 V CB 0.000 31.905 31.823 0.136 0.000 1.184 82 L N 3.831 125.144 121.223 0.149 0.000 2.329 82 L HA 0.808 5.148 4.340 0.000 0.000 0.279 82 L C -0.395 176.563 176.870 0.147 0.000 1.014 82 L CA 0.302 55.233 54.840 0.152 0.000 0.814 82 L CB 1.758 43.862 42.059 0.075 0.000 1.257 82 L HN 0.840 nan 8.230 nan 0.000 0.424 83 Q N 3.307 123.222 119.800 0.192 0.000 2.320 83 Q HA 0.726 5.066 4.340 0.000 0.000 0.268 83 Q C -1.067 175.029 176.000 0.159 0.000 1.023 83 Q CA -0.532 55.371 55.803 0.168 0.000 0.744 83 Q CB 1.679 30.543 28.738 0.210 0.000 1.246 83 Q HN 0.985 nan 8.270 nan 0.000 0.462 84 G N 0.974 109.847 108.800 0.122 0.000 2.690 84 G HA2 0.484 4.444 3.960 0.000 0.000 0.293 84 G HA3 0.484 4.444 3.960 0.000 0.000 0.293 84 G C -0.807 174.163 174.900 0.118 0.000 1.399 84 G CA -0.663 44.510 45.100 0.121 0.000 0.890 84 G HN 0.506 nan 8.290 nan 0.000 0.485 85 T N -1.177 113.434 114.554 0.096 0.000 2.869 85 T HA 0.562 4.912 4.350 0.000 0.000 0.295 85 T C -0.501 174.230 174.700 0.052 0.000 0.987 85 T CA -0.307 61.810 62.100 0.028 0.000 1.109 85 T CB 0.842 69.711 68.868 0.002 0.000 0.932 85 T HN 1.095 nan 8.240 nan 0.000 0.518 86 Y N 0.624 120.927 120.300 0.005 0.000 2.391 86 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 86 Y C -1.662 174.238 175.900 -0.000 0.000 0.965 86 Y CA -1.930 56.165 58.100 -0.009 0.000 1.067 86 Y CB 1.212 39.656 38.460 -0.027 0.000 1.199 86 Y HN 0.479 nan 8.280 nan 0.000 0.450 87 V N 5.081 125.025 119.914 0.050 0.000 2.409 87 V HA 0.296 4.416 4.120 0.000 0.000 0.290 87 V C -0.733 175.432 176.094 0.118 0.000 1.017 87 V CA -0.840 61.471 62.300 0.018 0.000 0.841 87 V CB 1.041 32.859 31.823 -0.009 0.000 1.003 87 V HN 0.995 nan 8.190 nan 0.000 0.426 88 D N 4.617 125.109 120.400 0.154 0.000 2.737 88 D HA -0.167 4.474 4.640 0.000 0.000 0.243 88 D C 1.243 177.603 176.300 0.100 0.000 1.109 88 D CA 1.357 55.426 54.000 0.115 0.000 0.702 88 D CB -0.773 40.063 40.800 0.060 0.000 1.068 88 D HN 1.360 nan 8.370 nan 0.000 0.432 89 G N 0.279 109.151 108.800 0.119 0.000 2.189 89 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 89 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 89 G C 0.112 175.022 174.900 0.017 0.000 0.975 89 G CA 1.066 46.176 45.100 0.016 0.000 0.644 89 G HN 0.543 nan 8.290 nan 0.000 0.537 90 E N -0.815 119.434 120.200 0.083 0.000 2.340 90 E HA 0.564 4.914 4.350 0.000 0.000 0.273 90 E C -0.049 176.608 176.600 0.094 0.000 0.891 90 E CA -1.126 55.307 56.400 0.055 0.000 0.757 90 E CB 1.735 31.461 29.700 0.043 0.000 1.231 90 E HN 0.148 nan 8.360 nan 0.000 0.439 91 L N 2.640 123.880 121.223 0.027 0.000 2.462 91 L HA 0.202 4.542 4.340 0.000 0.000 0.272 91 L C -0.193 176.740 176.870 0.105 0.000 1.166 91 L CA 0.222 55.072 54.840 0.017 0.000 0.880 91 L CB -0.044 41.852 42.059 -0.272 0.000 1.142 91 L HN 0.377 nan 8.230 nan 0.000 0.473 92 N N 2.903 121.672 118.700 0.114 0.000 2.503 92 N HA 0.556 5.297 4.740 0.000 0.000 0.287 92 N C -0.216 175.354 175.510 0.099 0.000 1.096 92 N CA 0.115 53.229 53.050 0.105 0.000 0.936 92 N CB 2.400 40.920 38.487 0.054 0.000 1.570 92 N HN 0.818 nan 8.380 nan 0.000 0.504 93 G N 2.410 111.289 108.800 0.130 0.000 2.483 93 G HA2 -0.141 3.819 3.960 0.000 0.000 0.521 93 G HA3 -0.141 3.819 3.960 0.000 0.000 0.521 93 G C -3.211 171.782 174.900 0.156 0.000 1.278 93 G CA -1.156 44.011 45.100 0.111 0.000 0.965 93 G HN 0.342 nan 8.290 nan 0.000 0.504 94 P HA 0.411 nan 4.420 nan 0.000 0.264 94 P C 0.043 177.451 177.300 0.180 0.000 1.179 94 P CA 1.342 64.519 63.100 0.128 0.000 0.763 94 P CB 0.894 32.643 31.700 0.081 0.000 0.806 95 A N 2.748 125.699 122.820 0.218 0.000 2.594 95 A HA 0.622 4.942 4.320 0.000 0.000 0.295 95 A C -1.516 176.216 177.584 0.247 0.000 1.071 95 A CA -0.481 51.727 52.037 0.285 0.000 0.685 95 A CB 1.478 20.782 19.000 0.508 0.000 1.285 95 A HN 0.498 nan 8.150 nan 0.000 0.405 96 Q N 0.169 120.110 119.800 0.235 0.000 2.345 96 Q HA 0.561 4.902 4.340 0.000 0.000 0.275 96 Q C -1.581 174.503 176.000 0.141 0.000 1.063 96 Q CA -0.550 55.337 55.803 0.139 0.000 0.819 96 Q CB 2.881 31.652 28.738 0.054 0.000 1.356 96 Q HN 0.722 nan 8.270 nan 0.000 0.418 97 E N 1.039 121.262 120.200 0.038 0.000 2.199 97 E HA 0.459 4.809 4.350 0.000 0.000 0.269 97 E C -1.671 174.767 176.600 -0.271 0.000 0.899 97 E CA -0.331 56.092 56.400 0.038 0.000 0.772 97 E CB 1.466 31.258 29.700 0.154 0.000 1.155 97 E HN 0.341 nan 8.360 nan 0.000 0.408 98 Y N 1.078 121.447 120.300 0.114 0.000 2.509 98 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 98 Y C 0.126 176.071 175.900 0.075 0.000 1.038 98 Y CA -1.067 57.085 58.100 0.087 0.000 1.089 98 Y CB 1.277 39.774 38.460 0.061 0.000 1.241 98 Y HN 0.516 nan 8.280 nan 0.000 0.468 99 D N -1.820 118.700 120.400 0.201 0.000 2.437 99 D HA 0.124 4.764 4.640 0.000 0.000 0.259 99 D C 1.224 177.605 176.300 0.135 0.000 1.118 99 D CA -0.193 53.890 54.000 0.139 0.000 1.017 99 D CB 0.370 41.234 40.800 0.107 0.000 1.120 99 D HN 0.612 nan 8.370 nan 0.000 0.541 100 T N -2.505 112.106 114.554 0.095 0.000 2.721 100 T HA -0.250 4.100 4.350 0.000 0.000 0.268 100 T C 0.915 175.657 174.700 0.070 0.000 1.038 100 T CA 1.550 63.694 62.100 0.074 0.000 1.145 100 T CB -0.580 68.322 68.868 0.057 0.000 0.858 100 T HN 0.430 nan 8.240 nan 0.000 0.459 101 D N 1.281 121.727 120.400 0.076 0.000 2.363 101 D HA 0.176 4.816 4.640 0.000 0.000 0.226 101 D C 1.639 177.985 176.300 0.077 0.000 1.020 101 D CA 0.875 54.915 54.000 0.067 0.000 0.892 101 D CB -0.260 40.580 40.800 0.067 0.000 0.900 101 D HN 0.750 nan 8.370 nan 0.000 0.531 102 G N 1.777 110.643 108.800 0.110 0.000 2.159 102 G HA2 -0.325 3.636 3.960 0.000 0.000 0.256 102 G HA3 -0.325 3.636 3.960 0.000 0.000 0.256 102 G C 0.277 175.326 174.900 0.249 0.000 0.977 102 G CA -0.304 44.880 45.100 0.139 0.000 0.652 102 G HN 0.293 nan 8.290 nan 0.000 0.531 103 R N -0.361 120.258 120.500 0.197 0.000 2.442 103 R HA 0.447 4.787 4.340 0.000 0.000 0.291 103 R C 0.550 176.938 176.300 0.148 0.000 1.069 103 R CA -0.713 55.480 56.100 0.155 0.000 1.022 103 R CB 0.828 31.186 30.300 0.096 0.000 0.976 103 R HN 0.264 nan 8.270 nan 0.000 0.443 104 L N 5.662 126.911 121.223 0.043 0.000 2.477 104 L HA 0.061 4.401 4.340 0.000 0.000 0.272 104 L C 0.623 177.459 176.870 -0.058 0.000 1.157 104 L CA 0.695 55.395 54.840 -0.234 0.000 0.889 104 L CB 0.287 42.200 42.059 -0.243 0.000 1.158 104 L HN 0.783 nan 8.230 nan 0.000 0.473 105 I N 2.064 122.619 120.570 -0.025 0.000 4.139 105 I HA 0.437 4.607 4.170 0.000 0.000 0.335 105 I C -0.175 176.067 176.117 0.208 0.000 1.327 105 I CA -0.287 61.089 61.300 0.127 0.000 1.112 105 I CB 0.164 38.213 38.000 0.081 0.000 1.058 105 I HN 0.468 nan 8.210 nan 0.000 0.396 106 F N 1.823 121.765 119.950 -0.013 0.000 2.615 106 F HA 0.589 5.116 4.527 0.000 0.000 0.312 106 F C -1.473 174.334 175.800 0.011 0.000 1.119 106 F CA -0.675 57.305 58.000 -0.034 0.000 0.979 106 F CB 1.638 40.605 39.000 -0.054 0.000 1.266 106 F HN -0.225 nan 8.300 nan 0.000 0.444 107 K N 4.258 124.133 120.400 -0.876 0.000 2.541 107 K HA 0.721 5.041 4.320 0.000 0.000 0.250 107 K C -0.868 175.215 176.600 -0.862 0.000 0.950 107 K CA -0.453 55.496 56.287 -0.564 0.000 0.805 107 K CB 1.927 34.330 32.500 -0.160 0.000 1.166 107 K HN 1.003 nan 8.250 nan 0.000 0.430 108 G N 1.813 110.321 108.800 -0.486 0.000 2.562 108 G HA2 0.262 4.222 3.960 0.000 0.000 0.190 108 G HA3 0.262 4.222 3.960 0.000 0.000 0.190 108 G C -1.839 173.082 174.900 0.035 0.000 1.196 108 G CA -0.384 44.572 45.100 -0.240 0.000 0.986 108 G HN 0.475 nan 8.290 nan 0.000 0.512 109 Q N -0.735 119.127 119.800 0.102 0.000 2.534 109 Q HA 0.603 4.943 4.340 0.000 0.000 0.290 109 Q C -2.172 173.908 176.000 0.133 0.000 0.991 109 Q CA -0.853 55.056 55.803 0.178 0.000 0.783 109 Q CB 1.930 30.754 28.738 0.143 0.000 1.470 109 Q HN 0.571 nan 8.270 nan 0.000 0.406 110 Y N 0.037 120.429 120.300 0.153 0.000 2.509 110 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 110 Y C -0.186 175.756 175.900 0.070 0.000 1.038 110 Y CA -0.711 57.463 58.100 0.124 0.000 1.089 110 Y CB 2.560 41.076 38.460 0.094 0.000 1.241 110 Y HN 0.619 nan 8.280 nan 0.000 0.468 111 K N 1.813 122.315 120.400 0.169 0.000 2.541 111 K HA 0.268 4.588 4.320 0.000 0.000 0.250 111 K C -1.413 175.203 176.600 0.026 0.000 0.950 111 K CA -0.457 55.823 56.287 -0.011 0.000 0.805 111 K CB 0.885 33.168 32.500 -0.361 0.000 1.166 111 K HN 0.731 nan 8.250 nan 0.000 0.430 112 D N 3.509 123.930 120.400 0.035 0.000 2.708 112 D HA -0.229 4.411 4.640 0.000 0.000 0.236 112 D C -0.331 176.014 176.300 0.075 0.000 1.146 112 D CA 1.692 55.715 54.000 0.037 0.000 0.662 112 D CB -1.266 39.537 40.800 0.004 0.000 1.059 112 D HN 1.065 nan 8.370 nan 0.000 0.428 113 N N -2.274 116.501 118.700 0.124 0.000 2.965 113 N HA -0.259 4.481 4.740 0.000 0.000 0.232 113 N C -0.518 175.177 175.510 0.309 0.000 0.913 113 N CA 0.976 54.108 53.050 0.136 0.000 0.981 113 N CB -0.419 38.097 38.487 0.048 0.000 1.077 113 N HN 0.314 nan 8.380 nan 0.000 0.589 114 I N 1.379 122.126 120.570 0.295 0.000 2.433 114 I HA 0.274 4.444 4.170 0.000 0.000 0.292 114 I C 0.636 176.783 176.117 0.050 0.000 1.001 114 I CA -0.391 61.026 61.300 0.194 0.000 1.119 114 I CB 1.457 39.508 38.000 0.085 0.000 1.289 114 I HN -0.007 nan 8.210 nan 0.000 0.438 115 R N 4.371 124.716 120.500 -0.260 0.000 2.638 115 R HA 0.113 4.453 4.340 0.000 0.000 0.268 115 R C -0.293 175.968 176.300 -0.064 0.000 1.006 115 R CA 0.442 56.261 56.100 -0.467 0.000 1.088 115 R CB 0.155 30.189 30.300 -0.444 0.000 0.950 115 R HN 0.620 nan 8.270 nan 0.000 0.419 116 H N -0.005 118.982 119.070 -0.139 0.000 3.012 116 H HA 0.308 4.864 4.556 0.000 0.000 0.367 116 H C 0.197 175.505 175.328 -0.035 0.000 1.211 116 H CA 0.397 56.411 56.048 -0.055 0.000 1.139 116 H CB 1.909 31.661 29.762 -0.016 0.000 1.838 116 H HN 0.791 nan 8.280 nan 0.000 0.550 117 G N 1.346 109.814 108.800 -0.552 0.000 2.645 117 G HA2 -0.253 3.707 3.960 0.000 0.000 0.239 117 G HA3 -0.253 3.707 3.960 0.000 0.000 0.239 117 G C -0.799 173.987 174.900 -0.189 0.000 1.331 117 G CA -0.178 44.715 45.100 -0.344 0.000 0.890 117 G HN 0.558 nan 8.290 nan 0.000 0.572 118 V N 0.546 120.377 119.914 -0.139 0.000 2.439 118 V HA 0.394 4.514 4.120 0.000 0.000 0.271 118 V C 0.865 176.858 176.094 -0.167 0.000 1.040 118 V CA 0.174 62.378 62.300 -0.160 0.000 1.002 118 V CB -0.034 31.714 31.823 -0.125 0.000 1.000 118 V HN 0.886 nan 8.190 nan 0.000 0.477 119 C N 4.487 123.642 119.300 -0.242 0.000 2.614 119 C HA 0.661 5.121 4.460 0.000 0.000 0.320 119 C C -0.638 174.072 174.990 -0.466 0.000 1.200 119 C CA -1.209 57.647 59.018 -0.270 0.000 1.700 119 C CB 1.537 29.274 27.740 -0.005 0.000 2.275 119 C HN 0.903 nan 8.230 nan 0.000 0.492 120 W N 1.755 122.708 121.300 -0.579 0.000 2.532 120 W HA 0.738 5.399 4.660 0.000 0.000 0.321 120 W C -0.480 175.553 176.519 -0.810 0.000 1.037 120 W CA -0.392 56.546 57.345 -0.679 0.000 1.220 120 W CB 0.787 29.792 29.460 -0.758 0.000 1.361 120 W HN 0.331 nan 8.180 nan 0.000 0.468 121 I N 3.781 124.079 120.570 -0.454 0.000 2.406 121 I HA 0.327 4.498 4.170 0.000 0.000 0.290 121 I C -1.027 174.697 176.117 -0.656 0.000 0.999 121 I CA -1.143 59.942 61.300 -0.359 0.000 1.124 121 I CB 1.097 38.961 38.000 -0.228 0.000 1.289 121 I HN 0.287 nan 8.210 nan 0.000 0.441 122 Y N 5.229 125.383 120.300 -0.243 0.000 2.377 122 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 122 Y C -0.598 175.104 175.900 -0.329 0.000 1.011 122 Y CA -0.818 57.123 58.100 -0.264 0.000 1.093 122 Y CB 1.199 39.590 38.460 -0.114 0.000 1.201 122 Y HN 0.315 nan 8.280 nan 0.000 0.455 123 Y N 2.879 123.267 120.300 0.148 0.000 2.320 123 Y HA 0.280 4.830 4.550 0.000 0.000 0.324 123 Y C -1.477 174.455 175.900 0.053 0.000 1.190 123 Y CA -2.712 55.421 58.100 0.055 0.000 1.215 123 Y CB 0.603 39.040 38.460 -0.038 0.000 1.221 123 Y HN 0.455 nan 8.280 nan 0.000 0.486 124 P HA -0.184 nan 4.420 nan 0.000 0.217 124 P C 0.496 177.871 177.300 0.125 0.000 1.148 124 P CA 1.926 65.106 63.100 0.133 0.000 0.828 124 P CB 0.121 31.892 31.700 0.119 0.000 0.783 125 D N -2.435 118.025 120.400 0.101 0.000 2.363 125 D HA 0.074 4.714 4.640 0.000 0.000 0.226 125 D C 1.433 177.842 176.300 0.182 0.000 1.020 125 D CA 0.887 54.957 54.000 0.118 0.000 0.892 125 D CB -0.823 39.940 40.800 -0.061 0.000 0.900 125 D HN 0.234 nan 8.370 nan 0.000 0.531 126 G N -1.192 107.706 108.800 0.163 0.000 2.213 126 G HA2 -0.152 3.809 3.960 0.000 0.000 0.226 126 G HA3 -0.152 3.809 3.960 0.000 0.000 0.226 126 G C 0.645 175.660 174.900 0.192 0.000 0.992 126 G CA -0.137 45.068 45.100 0.174 0.000 0.632 126 G HN 0.783 nan 8.290 nan 0.000 0.511 127 G N -0.119 108.798 108.800 0.195 0.000 2.599 127 G HA2 0.745 4.705 3.960 0.000 0.000 0.264 127 G HA3 0.745 4.705 3.960 0.000 0.000 0.264 127 G C 0.212 175.228 174.900 0.193 0.000 1.200 127 G CA 0.984 46.175 45.100 0.152 0.000 0.896 127 G HN 1.764 nan 8.290 nan 0.000 0.536 128 S N -1.339 114.331 115.700 -0.050 0.000 2.588 128 S HA 0.627 5.098 4.470 0.000 0.000 0.269 128 S C -1.588 172.906 174.600 -0.177 0.000 1.157 128 S CA -0.825 57.323 58.200 -0.088 0.000 0.824 128 S CB 1.877 65.119 63.200 0.069 0.000 1.126 128 S HN 0.834 nan 8.310 nan 0.000 0.464 129 L N 1.518 122.609 121.223 -0.220 0.000 2.362 129 L HA 0.903 5.243 4.340 0.000 0.000 0.275 129 L C -1.097 175.531 176.870 -0.404 0.000 0.998 129 L CA -0.602 54.098 54.840 -0.232 0.000 0.820 129 L CB 1.661 43.655 42.059 -0.108 0.000 1.270 129 L HN 0.911 nan 8.230 nan 0.000 0.415 130 V N 4.651 124.252 119.914 -0.523 0.000 2.841 130 V HA 1.049 5.169 4.120 0.000 0.000 0.310 130 V C -0.476 175.280 176.094 -0.563 0.000 1.090 130 V CA 0.582 62.414 62.300 -0.780 0.000 0.930 130 V CB 1.608 32.543 31.823 -1.479 0.000 1.014 130 V HN 1.073 nan 8.190 nan 0.000 0.425 131 G N 3.865 112.361 108.800 -0.507 0.000 2.325 131 G HA2 0.314 4.274 3.960 0.000 0.000 0.297 131 G HA3 0.314 4.274 3.960 0.000 0.000 0.297 131 G C -1.369 173.378 174.900 -0.254 0.000 1.448 131 G CA -0.336 44.571 45.100 -0.321 0.000 0.838 131 G HN 1.048 nan 8.290 nan 0.000 0.579 132 E N -0.017 120.075 120.200 -0.179 0.000 2.324 132 E HA 0.408 4.759 4.350 0.000 0.000 0.271 132 E C 0.929 177.441 176.600 -0.148 0.000 1.028 132 E CA -0.619 55.685 56.400 -0.159 0.000 0.890 132 E CB 0.924 30.549 29.700 -0.125 0.000 1.004 132 E HN 0.780 nan 8.360 nan 0.000 0.431 133 V N 2.631 122.459 119.914 -0.143 0.000 3.133 133 V HA 0.218 4.339 4.120 0.000 0.000 0.305 133 V C 0.434 176.473 176.094 -0.091 0.000 1.084 133 V CA -0.925 61.309 62.300 -0.109 0.000 1.089 133 V CB 1.043 32.813 31.823 -0.089 0.000 1.073 133 V HN 0.849 nan 8.190 nan 0.000 0.477 134 N N 1.032 119.694 118.700 -0.062 0.000 2.366 134 N HA 0.099 4.839 4.740 0.000 0.000 0.277 134 N C 0.554 176.058 175.510 -0.010 0.000 1.275 134 N CA 0.026 53.053 53.050 -0.038 0.000 0.964 134 N CB 0.189 38.658 38.487 -0.030 0.000 1.167 134 N HN 0.802 nan 8.380 nan 0.000 0.568 135 E N -1.641 118.565 120.200 0.010 0.000 2.478 135 E HA -0.066 4.284 4.350 0.000 0.000 0.198 135 E C -0.209 176.410 176.600 0.031 0.000 1.046 135 E CA 0.566 56.990 56.400 0.041 0.000 0.870 135 E CB 0.049 29.774 29.700 0.041 0.000 0.818 135 E HN 0.447 nan 8.360 nan 0.000 0.527 136 D N -0.980 119.425 120.400 0.008 0.000 2.340 136 D HA 0.081 4.721 4.640 0.000 0.000 0.217 136 D C 0.863 177.156 176.300 -0.013 0.000 1.081 136 D CA 0.568 54.569 54.000 0.001 0.000 0.842 136 D CB 0.882 41.677 40.800 -0.008 0.000 0.934 136 D HN 0.266 nan 8.370 nan 0.000 0.511 137 G N 1.688 110.477 108.800 -0.018 0.000 2.143 137 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 137 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 137 G C 0.222 175.074 174.900 -0.079 0.000 0.991 137 G CA 0.266 45.333 45.100 -0.056 0.000 0.689 137 G HN 0.355 nan 8.290 nan 0.000 0.522 141 G N 1.384 110.175 108.800 -0.014 0.000 2.317 141 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 141 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 141 G C -0.662 174.216 174.900 -0.036 0.000 1.287 141 G CA -0.602 44.476 45.100 -0.037 0.000 0.850 141 G HN 0.421 nan 8.290 nan 0.000 0.515 142 E N -0.429 119.730 120.200 -0.068 0.000 2.452 142 E HA 0.101 4.451 4.350 0.000 0.000 0.197 142 E C 0.630 177.098 176.600 -0.220 0.000 1.022 142 E CA 0.496 56.834 56.400 -0.103 0.000 0.890 142 E CB 0.701 30.354 29.700 -0.079 0.000 0.918 142 E HN 0.474 nan 8.360 nan 0.000 0.496 143 K N 1.071 121.343 120.400 -0.214 0.000 3.084 143 K HA 0.279 4.599 4.320 0.000 0.000 0.210 143 K C -0.144 176.306 176.600 -0.249 0.000 1.137 143 K CA -0.198 55.894 56.287 -0.326 0.000 1.010 143 K CB 1.126 33.614 32.500 -0.020 0.000 0.806 143 K HN -0.106 nan 8.250 nan 0.000 0.460 144 I N 1.461 121.841 120.570 -0.315 0.000 2.577 144 I HA 0.474 4.644 4.170 0.000 0.000 0.300 144 I C 0.271 176.055 176.117 -0.554 0.000 0.990 144 I CA -0.794 60.246 61.300 -0.433 0.000 1.283 144 I CB 1.369 39.039 38.000 -0.550 0.000 1.411 144 I HN 0.131 nan 8.210 nan 0.000 0.515 145 A N 4.824 127.268 122.820 -0.627 0.000 2.486 145 A HA 0.547 4.867 4.320 0.000 0.000 0.300 145 A C -1.611 175.730 177.584 -0.405 0.000 1.048 145 A CA -0.513 51.233 52.037 -0.486 0.000 0.696 145 A CB 1.358 19.986 19.000 -0.620 0.000 1.278 145 A HN 0.593 nan 8.150 nan 0.000 0.405 146 Y N 2.400 122.567 120.300 -0.221 0.000 2.328 146 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 146 Y C -0.891 174.980 175.900 -0.047 0.000 1.008 146 Y CA -0.542 57.492 58.100 -0.111 0.000 1.129 146 Y CB 1.435 39.886 38.460 -0.016 0.000 1.185 146 Y HN 0.470 nan 8.280 nan 0.000 0.476 147 V N 7.736 127.147 119.914 -0.837 0.000 2.417 147 V HA 0.245 4.365 4.120 0.000 0.000 0.291 147 V C -0.529 175.149 176.094 -0.693 0.000 1.024 147 V CA -1.055 60.995 62.300 -0.417 0.000 0.861 147 V CB 0.496 32.321 31.823 0.003 0.000 0.985 147 V HN 0.738 nan 8.190 nan 0.000 0.436 148 Y N 5.414 125.590 120.300 -0.207 0.000 2.335 148 Y HA 0.134 4.685 4.550 0.000 0.000 0.348 148 Y C -1.084 174.849 175.900 0.055 0.000 1.280 148 Y CA -0.909 57.183 58.100 -0.012 0.000 1.504 148 Y CB 0.193 38.695 38.460 0.070 0.000 1.366 148 Y HN 0.458 nan 8.280 nan 0.000 0.621 149 P HA -0.133 nan 4.420 nan 0.000 0.228 149 P C 0.316 177.798 177.300 0.304 0.000 1.151 149 P CA 1.545 64.816 63.100 0.284 0.000 0.770 149 P CB 0.026 31.926 31.700 0.333 0.000 0.786 150 D N -0.666 119.982 120.400 0.413 0.000 2.349 150 D HA -0.102 4.538 4.640 0.000 0.000 0.224 150 D C 0.419 176.851 176.300 0.220 0.000 1.029 150 D CA 0.091 54.283 54.000 0.321 0.000 0.879 150 D CB -0.921 40.087 40.800 0.347 0.000 0.906 150 D HN 0.158 nan 8.370 nan 0.000 0.528 151 E N -1.122 119.210 120.200 0.220 0.000 2.971 151 E HA -0.291 4.059 4.350 0.000 0.000 0.278 151 E C 1.019 177.719 176.600 0.166 0.000 1.009 151 E CA 0.621 57.123 56.400 0.170 0.000 0.862 151 E CB -0.880 28.884 29.700 0.106 0.000 1.436 151 E HN 0.363 nan 8.360 nan 0.000 0.434 152 R N -0.380 120.243 120.500 0.205 0.000 2.756 152 R HA 0.071 4.411 4.340 0.000 0.000 0.170 152 R C 0.188 176.626 176.300 0.229 0.000 0.800 152 R CA 0.708 56.914 56.100 0.175 0.000 1.052 152 R CB 0.595 30.977 30.300 0.136 0.000 1.437 152 R HN 0.000 nan 8.270 nan 0.000 0.607 153 T N 1.748 116.473 114.554 0.285 0.000 2.870 153 T HA 0.488 4.838 4.350 0.000 0.000 0.300 153 T C -0.231 174.744 174.700 0.459 0.000 0.989 153 T CA 0.075 62.370 62.100 0.323 0.000 1.139 153 T CB 1.391 70.429 68.868 0.283 0.000 0.920 153 T HN 0.357 nan 8.240 nan 0.000 0.537 154 A N 3.008 126.068 122.820 0.401 0.000 2.594 154 A HA 0.791 5.111 4.320 0.000 0.000 0.291 154 A C -1.498 176.266 177.584 0.302 0.000 1.105 154 A CA -0.901 51.349 52.037 0.356 0.000 0.694 154 A CB 1.320 20.512 19.000 0.320 0.000 1.291 154 A HN 0.753 nan 8.150 nan 0.000 0.410 155 L N 1.423 122.802 121.223 0.259 0.000 2.342 155 L HA 0.444 4.784 4.340 0.000 0.000 0.276 155 L C -1.299 175.712 176.870 0.236 0.000 0.997 155 L CA -0.449 54.542 54.840 0.252 0.000 0.838 155 L CB 1.389 43.584 42.059 0.226 0.000 1.224 155 L HN 0.763 nan 8.230 nan 0.000 0.416 156 Y N 2.842 123.138 120.300 -0.006 0.000 2.377 156 Y HA 0.828 5.378 4.550 0.000 0.000 0.339 156 Y C 0.401 176.316 175.900 0.025 0.000 1.011 156 Y CA 0.158 58.172 58.100 -0.144 0.000 1.093 156 Y CB 1.844 40.080 38.460 -0.373 0.000 1.201 156 Y HN 0.665 nan 8.280 nan 0.000 0.455 157 G N 4.711 113.234 108.800 -0.462 0.000 2.470 157 G HA2 -0.002 3.958 3.960 0.000 0.000 0.145 157 G HA3 -0.002 3.958 3.960 0.000 0.000 0.145 157 G C -1.548 173.306 174.900 -0.075 0.000 1.223 157 G CA -1.000 43.895 45.100 -0.342 0.000 1.058 157 G HN 0.635 nan 8.290 nan 0.000 0.469 158 K N 0.459 120.837 120.400 -0.036 0.000 2.276 158 K HA 0.651 4.971 4.320 0.000 0.000 0.285 158 K C -1.366 175.248 176.600 0.024 0.000 1.062 158 K CA -0.319 55.972 56.287 0.007 0.000 0.918 158 K CB 0.148 32.611 32.500 -0.062 0.000 1.055 158 K HN 0.273 nan 8.250 nan 0.000 0.477 159 F N 4.194 124.077 119.950 -0.113 0.000 2.576 159 F HA 0.482 5.009 4.527 0.000 0.000 0.313 159 F C -0.252 175.494 175.800 -0.089 0.000 1.078 159 F CA -1.294 56.650 58.000 -0.094 0.000 0.921 159 F CB 1.652 40.593 39.000 -0.097 0.000 1.232 159 F HN 0.197 nan 8.300 nan 0.000 0.459 160 I N 2.255 122.871 120.570 0.077 0.000 2.439 160 I HA 0.204 4.374 4.170 0.000 0.000 0.285 160 I C -0.208 175.911 176.117 0.004 0.000 1.021 160 I CA -0.631 60.679 61.300 0.017 0.000 1.091 160 I CB 1.081 39.066 38.000 -0.026 0.000 1.242 160 I HN 0.675 nan 8.210 nan 0.000 0.439 161 D N 5.274 125.673 120.400 -0.000 0.000 2.772 161 D HA -0.192 4.448 4.640 0.000 0.000 0.233 161 D C 1.296 177.592 176.300 -0.006 0.000 1.143 161 D CA 1.700 55.688 54.000 -0.020 0.000 0.700 161 D CB -0.672 40.104 40.800 -0.040 0.000 1.076 161 D HN 1.151 nan 8.370 nan 0.000 0.430 162 G N -0.761 108.070 108.800 0.053 0.000 2.205 162 G HA2 -0.362 3.599 3.960 0.000 0.000 0.261 162 G HA3 -0.362 3.599 3.960 0.000 0.000 0.261 162 G C 0.270 175.279 174.900 0.181 0.000 0.980 162 G CA 0.815 45.982 45.100 0.112 0.000 0.632 162 G HN 0.699 nan 8.290 nan 0.000 0.533 166 E N 1.140 121.234 120.200 -0.178 0.000 2.466 166 E HA 0.583 4.933 4.350 0.000 0.000 0.308 166 E C -0.983 175.564 176.600 -0.089 0.000 0.933 166 E CA -0.307 56.042 56.400 -0.085 0.000 0.800 166 E CB 1.066 30.731 29.700 -0.058 0.000 1.434 166 E HN 0.226 nan 8.360 nan 0.000 0.389 167 G N 3.562 112.348 108.800 -0.022 0.000 2.461 167 G HA2 0.479 4.439 3.960 0.000 0.000 0.323 167 G HA3 0.479 4.439 3.960 0.000 0.000 0.323 167 G C -0.834 174.192 174.900 0.210 0.000 1.229 167 G CA -0.554 44.593 45.100 0.079 0.000 0.941 167 G HN 0.271 nan 8.290 nan 0.000 0.477 168 K N 1.060 121.583 120.400 0.205 0.000 2.203 168 K HA 0.356 4.676 4.320 0.000 0.000 0.251 168 K C -0.748 176.026 176.600 0.289 0.000 0.944 168 K CA -0.947 55.484 56.287 0.241 0.000 0.829 168 K CB 2.675 35.273 32.500 0.163 0.000 1.125 168 K HN 0.336 nan 8.250 nan 0.000 0.430 169 L N 2.136 123.556 121.223 0.328 0.000 2.490 169 L HA 0.197 4.537 4.340 0.000 0.000 0.274 169 L C -0.512 176.484 176.870 0.208 0.000 1.201 169 L CA 1.005 56.009 54.840 0.274 0.000 0.869 169 L CB 0.340 42.569 42.059 0.283 0.000 1.123 169 L HN 0.850 nan 8.230 nan 0.000 0.484 170 A N 2.858 125.798 122.820 0.200 0.000 2.581 170 A HA 0.800 5.120 4.320 0.000 0.000 0.290 170 A C -0.859 176.848 177.584 0.205 0.000 1.119 170 A CA -0.552 51.589 52.037 0.174 0.000 0.670 170 A CB 1.300 20.384 19.000 0.140 0.000 1.280 170 A HN 0.553 nan 8.150 nan 0.000 0.425 171 T N 1.503 116.166 114.554 0.182 0.000 2.824 171 T HA 0.511 4.862 4.350 0.000 0.000 0.282 171 T C 0.032 174.809 174.700 0.128 0.000 0.993 171 T CA -0.362 61.833 62.100 0.159 0.000 0.967 171 T CB 1.023 69.945 68.868 0.091 0.000 0.960 171 T HN 0.598 nan 8.240 nan 0.000 0.441 175 T N -1.829 112.720 114.554 -0.007 0.000 3.516 175 T HA 0.429 4.779 4.350 0.000 0.000 0.245 175 T C -0.484 174.234 174.700 0.029 0.000 1.077 175 T CA -0.518 61.604 62.100 0.038 0.000 1.222 175 T CB -0.417 68.501 68.868 0.083 0.000 1.045 175 T HN 0.649 nan 8.240 nan 0.000 0.585 176 E N 2.864 123.069 120.200 0.009 0.000 2.585 176 E HA 0.060 4.410 4.350 0.000 0.000 0.252 176 E C 0.355 176.966 176.600 0.019 0.000 0.981 176 E CA 0.317 56.717 56.400 0.001 0.000 0.943 176 E CB 0.347 30.037 29.700 -0.018 0.000 0.923 176 E HN 0.572 nan 8.360 nan 0.000 0.486 177 E N 1.094 121.302 120.200 0.015 0.000 3.180 177 E HA -0.288 4.062 4.350 0.000 0.000 0.321 177 E C 1.131 177.761 176.600 0.051 0.000 1.452 177 E CA 1.036 57.449 56.400 0.023 0.000 1.710 177 E CB -1.321 28.390 29.700 0.019 0.000 1.867 177 E HN 0.691 nan 8.360 nan 0.000 0.513 178 G N 1.590 110.429 108.800 0.066 0.000 2.623 178 G HA2 -0.053 3.908 3.960 0.000 0.000 0.214 178 G HA3 -0.053 3.908 3.960 0.000 0.000 0.214 178 G C 0.671 175.693 174.900 0.203 0.000 1.138 178 G CA 0.696 45.872 45.100 0.127 0.000 0.794 178 G HN 0.317 nan 8.290 nan 0.000 0.535 179 R N 0.886 121.456 120.500 0.117 0.000 2.474 179 R HA 0.487 4.827 4.340 0.000 0.000 0.295 179 R C -2.991 173.355 176.300 0.076 0.000 0.980 179 R CA -2.114 54.041 56.100 0.092 0.000 0.934 179 R CB 1.575 31.895 30.300 0.035 0.000 1.101 179 R HN -0.094 nan 8.270 nan 0.000 0.469 180 P HA 0.073 nan 4.420 nan 0.000 0.278 180 P C -1.328 175.812 177.300 -0.268 0.000 1.238 180 P CA -0.191 62.804 63.100 -0.175 0.000 0.794 180 P CB 0.902 32.407 31.700 -0.324 0.000 0.955 181 H N 1.980 120.766 119.070 -0.472 0.000 2.505 181 H HA 0.567 5.124 4.556 0.000 0.000 0.338 181 H C -1.369 173.614 175.328 -0.575 0.000 1.057 181 H CA -0.542 55.294 56.048 -0.354 0.000 1.202 181 H CB 0.254 29.911 29.762 -0.175 0.000 1.466 181 H HN 0.137 nan 8.280 nan 0.000 0.499 182 F N 2.369 121.834 119.950 -0.808 0.000 2.492 182 F HA 0.355 4.882 4.527 0.000 0.000 0.327 182 F C 0.327 175.719 175.800 -0.680 0.000 1.079 182 F CA -0.713 56.879 58.000 -0.681 0.000 0.967 182 F CB 1.758 40.227 39.000 -0.886 0.000 1.169 182 F HN 0.469 nan 8.300 nan 0.000 0.472 183 E N 3.358 123.459 120.200 -0.164 0.000 2.191 183 E HA 0.390 4.740 4.350 0.000 0.000 0.263 183 E C -0.857 175.749 176.600 0.010 0.000 0.881 183 E CA -0.433 55.920 56.400 -0.078 0.000 0.757 183 E CB 1.498 31.190 29.700 -0.013 0.000 1.147 183 E HN 0.583 nan 8.360 nan 0.000 0.414 187 G N 0.474 109.302 108.800 0.046 0.000 2.357 187 G HA2 0.059 4.019 3.960 0.000 0.000 0.643 187 G HA3 0.059 4.019 3.960 0.000 0.000 0.643 187 G C -0.815 174.103 174.900 0.030 0.000 1.358 187 G CA -0.405 44.718 45.100 0.039 0.000 0.986 187 G HN 0.604 nan 8.290 nan 0.000 0.620 188 N N -0.663 118.042 118.700 0.009 0.000 2.177 188 N HA 0.268 5.008 4.740 0.000 0.000 0.218 188 N C 0.393 175.875 175.510 -0.045 0.000 1.182 188 N CA -0.061 52.984 53.050 -0.007 0.000 0.882 188 N CB 0.904 39.386 38.487 -0.009 0.000 1.052 188 N HN 0.414 nan 8.380 nan 0.000 0.519 189 S N 1.391 117.050 115.700 -0.068 0.000 2.510 189 S HA 0.206 4.676 4.470 0.000 0.000 0.279 189 S C 0.185 174.605 174.600 -0.299 0.000 1.284 189 S CA -0.580 57.495 58.200 -0.208 0.000 1.059 189 S CB 0.693 63.745 63.200 -0.246 0.000 0.901 189 S HN 0.145 nan 8.310 nan 0.000 0.491 190 V N 2.393 122.091 119.914 -0.361 0.000 2.815 190 V HA 0.763 4.883 4.120 0.000 0.000 0.314 190 V C -1.393 174.408 176.094 -0.488 0.000 1.064 190 V CA -0.892 61.250 62.300 -0.263 0.000 0.952 190 V CB 0.938 32.709 31.823 -0.087 0.000 1.020 190 V HN 0.734 nan 8.190 nan 0.000 0.439 191 Y N 2.673 122.962 120.300 -0.018 0.000 2.524 191 Y HA 0.845 5.395 4.550 0.000 0.000 0.344 191 Y C 0.362 176.195 175.900 -0.111 0.000 1.012 191 Y CA -0.558 57.470 58.100 -0.120 0.000 1.068 191 Y CB 2.030 40.423 38.460 -0.111 0.000 1.249 191 Y HN 1.008 nan 8.280 nan 0.000 0.468 192 H N -0.501 118.585 119.070 0.026 0.000 2.990 192 H HA 0.326 4.882 4.556 0.000 0.000 0.336 192 H C -1.738 173.578 175.328 -0.020 0.000 1.306 192 H CA -1.255 54.767 56.048 -0.043 0.000 1.118 192 H CB 1.267 30.998 29.762 -0.052 0.000 1.856 192 H HN 0.692 nan 8.280 nan 0.000 0.538 193 F N 1.599 121.539 119.950 -0.017 0.000 2.543 193 F HA 0.155 4.683 4.527 0.000 0.000 0.375 193 F C -0.114 175.733 175.800 0.078 0.000 1.075 193 F CA 0.598 58.570 58.000 -0.046 0.000 1.225 193 F CB 0.437 39.400 39.000 -0.062 0.000 1.099 193 F HN 0.654 nan 8.300 nan 0.000 0.561 194 D N 5.490 125.541 120.400 -0.581 0.000 3.060 194 D HA 0.072 4.712 4.640 0.000 0.000 0.326 194 D C -0.641 175.388 176.300 -0.451 0.000 1.253 194 D CA -0.448 53.342 54.000 -0.349 0.000 0.737 194 D CB 0.099 40.779 40.800 -0.200 0.000 1.260 194 D HN 0.501 nan 8.370 nan 0.000 0.542 195 K N 0.701 120.626 120.400 -0.792 0.000 2.489 195 K HA 0.184 4.505 4.320 0.000 0.000 0.278 195 K C 0.483 176.964 176.600 -0.199 0.000 1.000 195 K CA -0.113 55.903 56.287 -0.451 0.000 1.012 195 K CB 0.504 32.779 32.500 -0.374 0.000 0.903 195 K HN 0.325 nan 8.250 nan 0.000 0.485 196 S N 2.111 117.736 115.700 -0.126 0.000 2.624 196 S HA 0.251 4.722 4.470 0.000 0.000 0.263 196 S C 0.274 174.826 174.600 -0.080 0.000 1.287 196 S CA -0.324 57.812 58.200 -0.106 0.000 0.990 196 S CB 1.236 64.359 63.200 -0.129 0.000 0.950 196 S HN 0.750 nan 8.310 nan 0.000 0.561 197 T N -2.010 112.499 114.554 -0.074 0.000 2.718 197 T HA 0.486 4.836 4.350 0.000 0.000 0.267 197 T C 1.053 175.719 174.700 -0.056 0.000 0.957 197 T CA -0.378 61.691 62.100 -0.050 0.000 1.025 197 T CB 0.497 69.344 68.868 -0.035 0.000 1.355 197 T HN 0.452 nan 8.240 nan 0.000 0.572 198 S N 0.242 115.918 115.700 -0.039 0.000 2.419 198 S HA -0.038 4.433 4.470 0.000 0.000 0.233 198 S C 1.949 176.528 174.600 -0.035 0.000 1.016 198 S CA 1.310 59.488 58.200 -0.037 0.000 0.974 198 S CB -0.432 62.755 63.200 -0.023 0.000 0.786 198 S HN 0.753 nan 8.310 nan 0.000 0.492 199 S N -1.268 114.413 115.700 -0.032 0.000 2.599 199 S HA 0.161 4.632 4.470 0.000 0.000 0.236 199 S C 0.521 175.105 174.600 -0.027 0.000 1.077 199 S CA -0.243 57.947 58.200 -0.017 0.000 0.906 199 S CB 0.068 63.265 63.200 -0.005 0.000 0.804 199 S HN 0.502 nan 8.310 nan 0.000 0.497 200 C N 2.649 121.913 119.300 -0.059 0.000 2.303 200 C HA 0.608 5.068 4.460 0.000 0.000 0.326 200 C C 1.588 176.474 174.990 -0.172 0.000 1.285 200 C CA -0.888 58.072 59.018 -0.097 0.000 1.675 200 C CB -0.060 27.644 27.740 -0.060 0.000 2.289 200 C HN 0.640 nan 8.230 nan 0.000 0.512 201 I N 3.642 124.023 120.570 -0.315 0.000 2.703 201 I HA 0.191 4.361 4.170 0.000 0.000 0.259 201 I C 0.726 176.703 176.117 -0.233 0.000 1.151 201 I CA 1.296 62.359 61.300 -0.394 0.000 1.470 201 I CB -0.038 37.483 38.000 -0.798 0.000 1.112 201 I HN 0.741 nan 8.210 nan 0.000 0.437 202 S N -1.720 113.878 115.700 -0.169 0.000 2.608 202 S HA 0.200 4.670 4.470 0.000 0.000 0.285 202 S C 0.457 175.050 174.600 -0.012 0.000 1.108 202 S CA -0.190 57.993 58.200 -0.029 0.000 0.858 202 S CB 0.900 64.164 63.200 0.106 0.000 1.077 202 S HN 0.139 nan 8.310 nan 0.000 0.450 203 T N 2.531 117.099 114.554 0.023 0.000 3.085 203 T HA 0.190 4.541 4.350 0.000 0.000 0.263 203 T C 0.511 175.241 174.700 0.049 0.000 1.127 203 T CA 0.608 62.736 62.100 0.047 0.000 1.103 203 T CB -0.297 68.636 68.868 0.109 0.000 0.921 203 T HN 0.497 nan 8.240 nan 0.000 0.510 204 N N 0.485 119.211 118.700 0.044 0.000 2.752 204 N HA 0.381 5.121 4.740 0.000 0.000 0.260 204 N C 0.747 176.292 175.510 0.059 0.000 1.562 204 N CA -0.022 53.052 53.050 0.040 0.000 0.788 204 N CB 1.214 39.705 38.487 0.007 0.000 1.192 204 N HN 0.159 nan 8.380 nan 0.000 0.503 205 A N 0.567 123.440 122.820 0.089 0.000 2.032 205 A HA -0.089 4.231 4.320 0.000 0.000 0.221 205 A C 1.554 179.150 177.584 0.021 0.000 1.165 205 A CA 1.179 53.306 52.037 0.150 0.000 0.645 205 A CB -0.071 19.065 19.000 0.227 0.000 0.807 205 A HN 0.532 nan 8.150 nan 0.000 0.453 206 L N -1.068 120.171 121.223 0.028 0.000 2.769 206 L HA 0.293 4.634 4.340 0.000 0.000 0.240 206 L C -0.020 176.849 176.870 -0.002 0.000 1.163 206 L CA -0.438 54.403 54.840 0.002 0.000 0.962 206 L CB 0.298 42.379 42.059 0.037 0.000 1.258 206 L HN 0.259 nan 8.230 nan 0.000 0.513 207 L N 2.630 123.858 121.223 0.007 0.000 2.268 207 L HA 0.462 4.802 4.340 0.000 0.000 0.289 207 L C -2.319 174.598 176.870 0.079 0.000 1.064 207 L CA -1.754 53.110 54.840 0.039 0.000 0.824 207 L CB 0.359 42.432 42.059 0.024 0.000 1.202 207 L HN -0.180 nan 8.230 nan 0.000 0.433 208 P HA 0.077 nan 4.420 nan 0.000 0.274 208 P C -1.014 176.396 177.300 0.183 0.000 1.231 208 P CA -0.372 62.788 63.100 0.099 0.000 0.790 208 P CB 0.496 32.240 31.700 0.072 0.000 0.951 209 D N 3.177 123.698 120.400 0.201 0.000 2.348 209 D HA 0.021 4.661 4.640 0.000 0.000 0.253 209 D C -1.250 175.143 176.300 0.155 0.000 1.161 209 D CA -1.698 52.437 54.000 0.225 0.000 0.876 209 D CB 0.912 41.973 40.800 0.435 0.000 1.160 209 D HN 0.184 nan 8.370 nan 0.000 0.459 210 P HA -0.196 nan 4.420 nan 0.000 0.217 210 P C 1.417 178.693 177.300 -0.040 0.000 1.150 210 P CA 0.970 64.084 63.100 0.022 0.000 0.832 210 P CB -0.027 31.676 31.700 0.004 0.000 0.787 211 Y N 1.646 121.761 120.300 -0.308 0.000 2.163 211 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 211 Y C 2.718 178.543 175.900 -0.125 0.000 1.136 211 Y CA 1.971 59.847 58.100 -0.373 0.000 1.147 211 Y CB -0.475 37.448 38.460 -0.894 0.000 0.987 211 Y HN -0.069 nan 8.280 nan 0.000 0.509 212 E N -0.132 120.165 120.200 0.162 0.000 2.106 212 E HA -0.196 4.154 4.350 0.000 0.000 0.192 212 E C 2.115 178.693 176.600 -0.036 0.000 0.984 212 E CA 1.415 57.834 56.400 0.031 0.000 0.806 212 E CB -0.271 29.512 29.700 0.139 0.000 0.750 212 E HN 0.562 nan 8.360 nan 0.000 0.458 213 S N -0.087 115.616 115.700 0.004 0.000 2.474 213 S HA -0.095 4.375 4.470 0.000 0.000 0.235 213 S C 1.550 176.133 174.600 -0.028 0.000 0.997 213 S CA 0.836 59.039 58.200 0.004 0.000 0.949 213 S CB -0.054 63.164 63.200 0.030 0.000 0.766 213 S HN 0.297 nan 8.310 nan 0.000 0.517 214 E N 0.312 120.458 120.200 -0.091 0.000 2.474 214 E HA 0.173 4.523 4.350 0.000 0.000 0.194 214 E C 1.763 178.294 176.600 -0.116 0.000 1.041 214 E CA -0.004 56.334 56.400 -0.103 0.000 0.874 214 E CB 0.202 29.814 29.700 -0.148 0.000 0.914 214 E HN 0.563 nan 8.360 nan 0.000 0.498 215 R N -0.564 119.855 120.500 -0.134 0.000 2.369 215 R HA 0.216 4.556 4.340 0.000 0.000 0.210 215 R C 0.176 176.457 176.300 -0.032 0.000 0.881 215 R CA 0.015 56.044 56.100 -0.119 0.000 1.031 215 R CB 1.644 31.803 30.300 -0.235 0.000 1.184 215 R HN -0.128 nan 8.270 nan 0.000 0.581 216 V N 0.302 120.217 119.914 0.000 0.000 3.188 216 V HA 0.529 4.649 4.120 0.000 0.000 0.305 216 V C -1.941 174.228 176.094 0.125 0.000 1.232 216 V CA -0.967 61.344 62.300 0.018 0.000 1.043 216 V CB 2.283 34.061 31.823 -0.074 0.000 1.068 216 V HN 0.224 nan 8.190 nan 0.000 0.439 217 Y N 1.549 121.863 120.300 0.023 0.000 2.597 217 Y HA 0.857 5.407 4.550 0.000 0.000 0.340 217 Y C -1.288 174.650 175.900 0.063 0.000 1.097 217 Y CA -1.274 56.835 58.100 0.015 0.000 1.037 217 Y CB 1.476 39.931 38.460 -0.007 0.000 1.305 217 Y HN 0.361 nan 8.280 nan 0.000 0.463 218 V N 2.289 122.279 119.914 0.127 0.000 2.539 218 V HA 0.931 5.051 4.120 0.000 0.000 0.292 218 V C 0.107 176.292 176.094 0.152 0.000 1.045 218 V CA 0.249 62.587 62.300 0.064 0.000 0.945 218 V CB 0.629 32.446 31.823 -0.009 0.000 0.993 218 V HN 1.219 nan 8.190 nan 0.000 0.464 219 A N 3.208 126.116 122.820 0.146 0.000 2.493 219 A HA 0.737 5.057 4.320 0.000 0.000 0.300 219 A C -0.994 176.675 177.584 0.142 0.000 1.152 219 A CA -0.694 51.397 52.037 0.090 0.000 0.643 219 A CB 0.886 19.854 19.000 -0.054 0.000 1.316 219 A HN 0.620 nan 8.150 nan 0.000 0.469 220 E N 0.811 121.056 120.200 0.074 0.000 2.366 220 E HA 0.388 4.738 4.350 0.000 0.000 0.266 220 E C 0.491 177.228 176.600 0.228 0.000 1.015 220 E CA 0.685 57.151 56.400 0.110 0.000 0.906 220 E CB 0.707 30.442 29.700 0.059 0.000 0.979 220 E HN 0.680 nan 8.360 nan 0.000 0.443 221 S N 3.177 119.003 115.700 0.209 0.000 2.589 221 S HA 0.100 4.570 4.470 0.000 0.000 0.265 221 S C 0.882 175.590 174.600 0.180 0.000 1.342 221 S CA -0.369 57.957 58.200 0.210 0.000 1.005 221 S CB 0.345 63.585 63.200 0.067 0.000 0.909 221 S HN 0.583 nan 8.310 nan 0.000 0.555 222 L N 2.709 124.027 121.223 0.157 0.000 2.607 222 L HA 0.388 4.729 4.340 0.000 0.000 0.228 222 L C -0.111 176.791 176.870 0.052 0.000 1.123 222 L CA 0.032 54.938 54.840 0.110 0.000 0.890 222 L CB -0.122 42.011 42.059 0.123 0.000 1.103 222 L HN 0.524 nan 8.230 nan 0.000 0.468 223 I N -0.643 119.947 120.570 0.032 0.000 2.312 223 I HA 0.050 4.220 4.170 0.000 0.000 0.291 223 I C 1.464 177.602 176.117 0.035 0.000 1.031 223 I CA 0.037 61.350 61.300 0.022 0.000 1.293 223 I CB 1.792 39.794 38.000 0.004 0.000 1.403 223 I HN -0.037 nan 8.210 nan 0.000 0.484 224 S N 3.605 119.327 115.700 0.036 0.000 2.359 224 S HA -0.189 4.281 4.470 0.000 0.000 0.223 224 S C 1.987 176.610 174.600 0.038 0.000 1.039 224 S CA 2.318 60.541 58.200 0.037 0.000 1.042 224 S CB -0.030 63.190 63.200 0.033 0.000 0.915 224 S HN 0.862 nan 8.310 nan 0.000 0.439 225 S N 0.426 116.148 115.700 0.037 0.000 2.607 225 S HA 0.348 4.818 4.470 0.000 0.000 0.224 225 S C 1.531 176.156 174.600 0.041 0.000 0.969 225 S CA 0.607 58.830 58.200 0.039 0.000 0.927 225 S CB -0.017 63.206 63.200 0.039 0.000 0.772 225 S HN 0.526 nan 8.310 nan 0.000 0.533 226 A N 1.318 124.161 122.820 0.039 0.000 1.903 226 A HA 0.576 4.896 4.320 0.000 0.000 0.213 226 A C 1.732 179.341 177.584 0.042 0.000 1.185 226 A CA 0.964 53.025 52.037 0.038 0.000 0.628 226 A CB -1.082 17.934 19.000 0.027 0.000 0.830 226 A HN 1.461 nan 8.150 nan 0.000 0.446 227 G N -0.691 108.137 108.800 0.047 0.000 2.754 227 G HA2 -0.179 3.781 3.960 0.000 0.000 0.241 227 G HA3 -0.179 3.781 3.960 0.000 0.000 0.241 227 G C -0.207 174.727 174.900 0.058 0.000 1.281 227 G CA 0.048 45.179 45.100 0.052 0.000 0.971 227 G HN 0.566 nan 8.290 nan 0.000 0.569 228 E N 0.687 120.917 120.200 0.049 0.000 2.349 228 E HA 0.527 4.877 4.350 0.000 0.000 0.262 228 E C 0.466 177.087 176.600 0.035 0.000 1.088 228 E CA 0.114 56.546 56.400 0.052 0.000 0.899 228 E CB 1.314 31.027 29.700 0.021 0.000 1.044 228 E HN 0.925 nan 8.360 nan 0.000 0.420 229 G N 0.409 109.252 108.800 0.071 0.000 2.725 229 G HA2 0.508 4.468 3.960 0.000 0.000 0.288 229 G HA3 0.508 4.468 3.960 0.000 0.000 0.288 229 G C -1.857 172.996 174.900 -0.078 0.000 1.399 229 G CA -0.670 44.399 45.100 -0.050 0.000 0.859 229 G HN 0.292 nan 8.290 nan 0.000 0.479 230 L N 0.045 121.092 121.223 -0.294 0.000 2.296 230 L HA 0.825 5.165 4.340 0.000 0.000 0.286 230 L C -1.385 175.186 176.870 -0.499 0.000 1.023 230 L CA -0.795 53.882 54.840 -0.272 0.000 0.812 230 L CB 0.790 42.706 42.059 -0.239 0.000 1.223 230 L HN 0.383 nan 8.230 nan 0.000 0.421 231 F N 1.679 121.318 119.950 -0.518 0.000 2.561 231 F HA 0.568 5.095 4.527 0.000 0.000 0.321 231 F C 0.395 175.917 175.800 -0.463 0.000 1.065 231 F CA -0.753 56.907 58.000 -0.566 0.000 0.934 231 F CB 2.170 40.626 39.000 -0.907 0.000 1.215 231 F HN 0.518 nan 8.300 nan 0.000 0.471 232 S N 0.703 116.375 115.700 -0.047 0.000 2.565 232 S HA 0.306 4.776 4.470 0.000 0.000 0.274 232 S C 0.363 175.066 174.600 0.172 0.000 1.309 232 S CA -0.795 57.415 58.200 0.017 0.000 1.043 232 S CB 1.505 64.709 63.200 0.007 0.000 0.939 232 S HN 0.744 nan 8.310 nan 0.000 0.504 233 K N 0.480 120.990 120.400 0.184 0.000 2.361 233 K HA 0.164 4.484 4.320 0.000 0.000 0.196 233 K C 0.496 177.154 176.600 0.096 0.000 1.039 233 K CA 0.560 56.976 56.287 0.216 0.000 1.001 233 K CB 0.109 32.692 32.500 0.137 0.000 0.795 233 K HN 0.727 nan 8.250 nan 0.000 0.495 234 V N -3.894 116.053 119.914 0.055 0.000 3.181 234 V HA 0.707 4.827 4.120 0.000 0.000 0.308 234 V C -1.212 174.894 176.094 0.020 0.000 1.214 234 V CA -1.514 60.801 62.300 0.025 0.000 1.053 234 V CB 1.545 33.366 31.823 -0.003 0.000 1.069 234 V HN -0.084 nan 8.190 nan 0.000 0.441 235 A N 1.298 124.126 122.820 0.014 0.000 2.328 235 A HA 0.875 5.195 4.320 0.000 0.000 0.284 235 A C -0.086 177.502 177.584 0.006 0.000 1.160 235 A CA 0.121 52.165 52.037 0.012 0.000 0.818 235 A CB 0.447 19.454 19.000 0.012 0.000 1.087 235 A HN 2.256 nan 8.150 nan 0.000 0.504 236 V N -0.045 119.872 119.914 0.005 0.000 3.188 236 V HA 0.945 5.065 4.120 0.000 0.000 0.305 236 V C 0.400 176.501 176.094 0.012 0.000 1.232 236 V CA -0.235 62.070 62.300 0.008 0.000 1.043 236 V CB 1.142 32.968 31.823 0.006 0.000 1.068 236 V HN 1.285 nan 8.190 nan 0.000 0.439 237 G N 0.482 109.293 108.800 0.019 0.000 2.525 237 G HA2 0.685 4.645 3.960 0.000 0.000 0.287 237 G HA3 0.685 4.645 3.960 0.000 0.000 0.287 237 G C -2.594 172.320 174.900 0.023 0.000 1.350 237 G CA -1.543 43.568 45.100 0.020 0.000 1.039 237 G HN 0.778 nan 8.290 nan 0.000 0.513 238 P HA 0.091 nan 4.420 nan 0.000 0.269 238 P C -0.457 176.867 177.300 0.040 0.000 1.215 238 P CA 0.074 63.189 63.100 0.026 0.000 0.780 238 P CB 0.495 32.208 31.700 0.022 0.000 0.898 239 N N -1.954 116.774 118.700 0.047 0.000 2.747 239 N HA -0.119 4.622 4.740 0.000 0.000 0.249 239 N C -0.910 174.656 175.510 0.093 0.000 1.107 239 N CA 1.306 54.397 53.050 0.069 0.000 0.707 239 N CB -1.858 36.671 38.487 0.070 0.000 1.054 239 N HN 0.423 nan 8.380 nan 0.000 0.555 240 T N -0.479 114.124 114.554 0.083 0.000 2.767 240 T HA 0.541 4.891 4.350 0.000 0.000 0.284 240 T C 0.939 175.709 174.700 0.117 0.000 0.973 240 T CA -0.712 61.454 62.100 0.110 0.000 0.996 240 T CB 1.943 70.859 68.868 0.080 0.000 0.927 240 T HN -0.039 nan 8.240 nan 0.000 0.456 244 F N 2.081 122.061 119.950 0.049 0.000 2.492 244 F HA 0.507 5.034 4.527 0.000 0.000 0.327 244 F C -0.396 175.423 175.800 0.031 0.000 1.079 244 F CA -0.631 57.386 58.000 0.028 0.000 0.967 244 F CB 1.299 40.318 39.000 0.032 0.000 1.169 244 F HN 0.624 nan 8.300 nan 0.000 0.472 245 Y N 3.677 124.067 120.300 0.150 0.000 2.721 245 Y HA 0.279 4.829 4.550 0.000 0.000 0.328 245 Y C -0.164 175.681 175.900 -0.092 0.000 1.003 245 Y CA -0.416 57.713 58.100 0.047 0.000 1.275 245 Y CB 0.188 38.669 38.460 0.036 0.000 1.097 245 Y HN 0.658 nan 8.280 nan 0.000 0.514 246 N N 3.012 121.650 118.700 -0.104 0.000 2.443 246 N HA 0.775 5.515 4.740 0.000 0.000 0.293 246 N C -0.606 174.770 175.510 -0.224 0.000 1.159 246 N CA -0.101 52.766 53.050 -0.305 0.000 0.904 246 N CB 2.039 39.940 38.487 -0.976 0.000 1.214 246 N HN 0.795 nan 8.380 nan 0.000 0.513 247 G N -0.162 108.499 108.800 -0.233 0.000 2.430 247 G HA2 0.267 4.227 3.960 0.000 0.000 0.300 247 G HA3 0.267 4.227 3.960 0.000 0.000 0.300 247 G C -0.788 173.980 174.900 -0.220 0.000 1.330 247 G CA -0.432 44.502 45.100 -0.277 0.000 0.813 247 G HN 0.547 nan 8.290 nan 0.000 0.487 248 V N -1.572 118.217 119.914 -0.209 0.000 2.924 248 V HA 0.696 4.816 4.120 0.000 0.000 0.305 248 V C 0.162 176.192 176.094 -0.106 0.000 1.073 248 V CA -0.578 61.633 62.300 -0.149 0.000 1.098 248 V CB 0.799 32.550 31.823 -0.120 0.000 1.000 248 V HN 0.720 nan 8.190 nan 0.000 0.484 249 R N 4.614 125.063 120.500 -0.084 0.000 2.265 249 R HA 0.704 5.044 4.340 0.000 0.000 0.328 249 R C -0.231 176.034 176.300 -0.058 0.000 0.969 249 R CA -0.447 55.612 56.100 -0.069 0.000 0.832 249 R CB 1.266 31.534 30.300 -0.053 0.000 1.139 249 R HN 0.891 nan 8.270 nan 0.000 0.457 250 I N -1.766 118.765 120.570 -0.066 0.000 3.239 250 I HA 0.520 4.690 4.170 0.000 0.000 0.314 250 I C -0.216 175.864 176.117 -0.062 0.000 1.126 250 I CA -0.887 60.382 61.300 -0.052 0.000 0.973 250 I CB 1.716 39.689 38.000 -0.046 0.000 1.252 250 I HN 0.361 nan 8.210 nan 0.000 0.463 251 T N 0.409 114.945 114.554 -0.030 0.000 2.913 251 T HA 0.283 4.633 4.350 0.000 0.000 0.287 251 T C 1.199 175.901 174.700 0.003 0.000 1.008 251 T CA 0.002 62.101 62.100 -0.002 0.000 1.067 251 T CB 0.259 69.147 68.868 0.032 0.000 0.996 251 T HN 0.573 nan 8.240 nan 0.000 0.513 252 H N 1.825 120.897 119.070 0.003 0.000 2.422 252 H HA -0.092 4.464 4.556 0.000 0.000 0.298 252 H C 2.138 177.495 175.328 0.049 0.000 1.098 252 H CA 1.622 57.684 56.048 0.023 0.000 1.315 252 H CB 0.255 29.997 29.762 -0.032 0.000 1.382 252 H HN 0.623 nan 8.280 nan 0.000 0.523 253 Q N 1.347 121.238 119.800 0.152 0.000 2.020 253 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 253 Q C 2.081 178.127 176.000 0.077 0.000 0.982 253 Q CA 1.340 57.202 55.803 0.098 0.000 0.838 253 Q CB -0.139 28.638 28.738 0.066 0.000 0.899 253 Q HN 0.533 nan 8.270 nan 0.000 0.423 254 E N -0.536 119.697 120.200 0.054 0.000 2.085 254 E HA -0.155 4.195 4.350 0.000 0.000 0.194 254 E C 2.080 178.705 176.600 0.042 0.000 0.994 254 E CA 1.385 57.806 56.400 0.035 0.000 0.801 254 E CB 0.144 29.853 29.700 0.014 0.000 0.743 254 E HN 0.227 nan 8.360 nan 0.000 0.453 255 V N 1.701 121.649 119.914 0.056 0.000 2.427 255 V HA -0.210 3.910 4.120 0.000 0.000 0.248 255 V C 1.492 177.643 176.094 0.095 0.000 1.051 255 V CA 1.952 64.292 62.300 0.066 0.000 1.048 255 V CB -0.273 31.608 31.823 0.096 0.000 0.666 255 V HN 0.230 nan 8.190 nan 0.000 0.456 256 D N -0.422 120.053 120.400 0.126 0.000 2.355 256 D HA -0.006 4.634 4.640 0.000 0.000 0.218 256 D C 1.981 178.336 176.300 0.093 0.000 1.004 256 D CA 0.990 55.066 54.000 0.126 0.000 0.880 256 D CB 0.188 41.078 40.800 0.150 0.000 0.911 256 D HN 0.584 nan 8.370 nan 0.000 0.528 257 S N 0.526 116.270 115.700 0.074 0.000 2.240 257 S HA -0.018 4.452 4.470 0.000 0.000 0.154 257 S C 1.104 175.741 174.600 0.063 0.000 1.332 257 S CA -0.319 57.916 58.200 0.059 0.000 2.219 257 S CB 0.465 63.691 63.200 0.043 0.000 0.433 257 S HN 0.006 nan 8.310 nan 0.000 0.355 258 R N 1.818 122.344 120.500 0.044 0.000 3.026 258 R HA 0.118 4.458 4.340 0.000 0.000 0.284 258 R C -0.081 176.254 176.300 0.058 0.000 1.013 258 R CA 1.258 57.382 56.100 0.040 0.000 1.188 258 R CB -0.128 30.170 30.300 -0.003 0.000 1.151 258 R HN 0.871 nan 8.270 nan 0.000 0.514 259 D N -0.911 119.521 120.400 0.053 0.000 2.904 259 D HA -0.010 4.630 4.640 0.000 0.000 0.290 259 D C 0.743 177.043 176.300 0.001 0.000 1.180 259 D CA -0.050 54.027 54.000 0.128 0.000 1.065 259 D CB -1.016 40.014 40.800 0.384 0.000 1.386 259 D HN 0.757 nan 8.370 nan 0.000 0.599 260 W N 0.725 122.019 121.300 -0.010 0.000 2.094 260 W HA -0.409 4.251 4.660 0.000 0.000 0.353 260 W C 1.696 178.208 176.519 -0.012 0.000 1.545 260 W CA 3.344 60.681 57.345 -0.014 0.000 1.673 260 W CB -1.545 27.908 29.460 -0.012 0.000 1.007 260 W HN 0.401 nan 8.180 nan 0.000 0.475 261 A N 0.422 122.551 122.820 -1.153 0.000 2.019 261 A HA -0.041 4.279 4.320 0.000 0.000 0.219 261 A C 2.104 179.480 177.584 -0.347 0.000 1.164 261 A CA 1.847 53.437 52.037 -0.745 0.000 0.644 261 A CB -0.793 17.666 19.000 -0.900 0.000 0.805 261 A HN 0.612 nan 8.150 nan 0.000 0.449 262 L N -0.847 120.196 121.223 -0.300 0.000 2.585 262 L HA 0.102 4.442 4.340 0.000 0.000 0.226 262 L C 0.778 177.590 176.870 -0.097 0.000 1.113 262 L CA -0.003 54.736 54.840 -0.168 0.000 0.876 262 L CB -0.126 41.840 42.059 -0.155 0.000 1.072 262 L HN 0.207 nan 8.230 nan 0.000 0.468 263 N N 0.441 119.096 118.700 -0.074 0.000 2.268 263 N HA 0.062 4.802 4.740 0.000 0.000 0.204 263 N C 1.749 177.248 175.510 -0.019 0.000 1.124 263 N CA 0.454 53.479 53.050 -0.042 0.000 0.838 263 N CB 0.516 38.982 38.487 -0.034 0.000 0.994 263 N HN 0.178 nan 8.380 nan 0.000 0.489 264 G N 1.133 109.930 108.800 -0.005 0.000 2.469 264 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 264 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 264 G C 1.038 175.975 174.900 0.062 0.000 1.136 264 G CA 0.744 45.864 45.100 0.033 0.000 0.759 264 G HN 0.264 nan 8.290 nan 0.000 0.562 265 N N 0.588 119.320 118.700 0.054 0.000 2.538 265 N HA 0.151 4.891 4.740 0.000 0.000 0.291 265 N C -0.092 175.486 175.510 0.113 0.000 1.323 265 N CA 0.110 53.229 53.050 0.115 0.000 0.934 265 N CB 0.803 39.341 38.487 0.084 0.000 1.255 265 N HN 0.391 nan 8.380 nan 0.000 0.509 266 T N -1.507 113.060 114.554 0.022 0.000 2.867 266 T HA 0.657 5.007 4.350 0.000 0.000 0.282 266 T C -0.275 174.356 174.700 -0.115 0.000 1.000 266 T CA -0.723 61.353 62.100 -0.039 0.000 1.042 266 T CB 2.056 70.875 68.868 -0.082 0.000 0.973 266 T HN -0.010 nan 8.240 nan 0.000 0.465 267 L N 2.147 123.263 121.223 -0.177 0.000 2.470 267 L HA 0.607 4.947 4.340 0.000 0.000 0.268 267 L C -0.067 176.676 176.870 -0.212 0.000 0.964 267 L CA -0.403 54.233 54.840 -0.340 0.000 0.839 267 L CB 2.357 43.862 42.059 -0.923 0.000 1.276 267 L HN 0.910 nan 8.230 nan 0.000 0.403 268 S N 3.933 119.565 115.700 -0.114 0.000 2.465 268 S HA 0.200 4.670 4.470 0.000 0.000 0.280 268 S C 0.808 175.287 174.600 -0.201 0.000 1.232 268 S CA -0.304 57.757 58.200 -0.232 0.000 1.066 268 S CB 0.295 63.282 63.200 -0.355 0.000 0.929 268 S HN 0.704 nan 8.310 nan 0.000 0.494 269 L N 4.931 126.053 121.223 -0.168 0.000 2.130 269 L HA 0.365 4.705 4.340 0.000 0.000 0.200 269 L C 0.227 177.068 176.870 -0.049 0.000 1.075 269 L CA 1.756 56.529 54.840 -0.111 0.000 0.768 269 L CB -0.310 41.696 42.059 -0.089 0.000 0.933 269 L HN 0.901 nan 8.230 nan 0.000 0.451 270 D N -3.437 116.957 120.400 -0.011 0.000 2.677 270 D HA 0.066 4.706 4.640 0.000 0.000 0.298 270 D C 0.569 176.924 176.300 0.092 0.000 1.250 270 D CA -0.058 53.956 54.000 0.022 0.000 0.888 270 D CB 0.241 41.049 40.800 0.013 0.000 1.397 270 D HN 0.051 nan 8.370 nan 0.000 0.461 271 E N -0.535 119.679 120.200 0.023 0.000 2.233 271 E HA -0.333 4.017 4.350 0.000 0.000 0.199 271 E C 1.164 177.783 176.600 0.031 0.000 1.004 271 E CA 2.102 58.480 56.400 -0.036 0.000 0.819 271 E CB 0.150 29.819 29.700 -0.053 0.000 0.738 271 E HN 0.491 nan 8.360 nan 0.000 0.478 272 E N -0.946 119.304 120.200 0.083 0.000 2.447 272 E HA 0.089 4.439 4.350 0.000 0.000 0.204 272 E C -0.588 176.075 176.600 0.104 0.000 0.977 272 E CA 0.330 56.789 56.400 0.097 0.000 0.950 272 E CB 0.779 30.503 29.700 0.041 0.000 0.975 272 E HN 0.024 nan 8.360 nan 0.000 0.496 273 T N 0.070 114.658 114.554 0.057 0.000 2.893 273 T HA 0.552 4.902 4.350 0.000 0.000 0.293 273 T C -1.279 173.295 174.700 -0.210 0.000 1.027 273 T CA -0.660 61.404 62.100 -0.060 0.000 0.988 273 T CB 2.080 70.925 68.868 -0.039 0.000 1.043 273 T HN -0.151 nan 8.240 nan 0.000 0.461 274 V N 3.796 123.557 119.914 -0.255 0.000 2.540 274 V HA 0.495 4.615 4.120 0.000 0.000 0.302 274 V C -0.595 175.408 176.094 -0.153 0.000 1.035 274 V CA -0.950 61.188 62.300 -0.271 0.000 0.873 274 V CB 1.795 33.444 31.823 -0.290 0.000 0.992 274 V HN 0.725 nan 8.190 nan 0.000 0.428 275 I N 3.702 124.187 120.570 -0.143 0.000 2.385 275 I HA 0.516 4.686 4.170 0.000 0.000 0.294 275 I C -0.344 175.743 176.117 -0.049 0.000 0.988 275 I CA -0.001 61.242 61.300 -0.096 0.000 1.265 275 I CB 1.512 39.458 38.000 -0.089 0.000 1.388 275 I HN 0.663 nan 8.210 nan 0.000 0.480 276 D N 4.671 125.042 120.400 -0.050 0.000 2.732 276 D HA 0.481 5.121 4.640 0.000 0.000 0.229 276 D C -1.275 174.957 176.300 -0.114 0.000 1.152 276 D CA -0.296 53.678 54.000 -0.044 0.000 0.854 276 D CB 2.483 43.249 40.800 -0.056 0.000 1.590 276 D HN 0.106 nan 8.370 nan 0.000 0.468 277 V N 5.345 125.176 119.914 -0.139 0.000 2.276 277 V HA 0.395 4.515 4.120 0.000 0.000 0.268 277 V C -1.900 174.109 176.094 -0.141 0.000 1.032 277 V CA -0.966 61.164 62.300 -0.283 0.000 0.810 277 V CB 0.816 32.285 31.823 -0.589 0.000 1.060 277 V HN 0.486 nan 8.190 nan 0.000 0.446 278 P HA 0.498 nan 4.420 nan 0.000 0.348 278 P C 0.415 177.683 177.300 -0.054 0.000 1.286 278 P CA 0.018 63.093 63.100 -0.041 0.000 0.781 278 P CB 1.080 32.760 31.700 -0.033 0.000 1.688 279 E N -0.817 119.323 120.200 -0.100 0.000 3.481 279 E HA -0.224 4.127 4.350 0.000 0.000 0.436 279 E C -1.205 175.253 176.600 -0.238 0.000 1.609 279 E CA 2.095 58.382 56.400 -0.189 0.000 1.448 279 E CB -3.033 26.533 29.700 -0.224 0.000 1.457 279 E HN 0.490 nan 8.360 nan 0.000 0.431 280 P HA 0.068 nan 4.420 nan 0.000 0.252 280 P C 1.153 178.316 177.300 -0.229 0.000 1.218 280 P CA 0.863 63.767 63.100 -0.327 0.000 0.807 280 P CB -0.121 31.352 31.700 -0.378 0.000 1.072 281 Y N 2.265 122.554 120.300 -0.018 0.000 2.574 281 Y HA -0.090 4.460 4.550 0.000 0.000 0.294 281 Y C 2.218 178.117 175.900 -0.002 0.000 1.142 281 Y CA 0.619 58.703 58.100 -0.027 0.000 1.314 281 Y CB -1.598 36.719 38.460 -0.239 0.000 0.991 281 Y HN 0.160 nan 8.280 nan 0.000 0.555 282 N N -0.422 118.338 118.700 0.100 0.000 2.550 282 N HA -0.171 4.569 4.740 0.000 0.000 0.186 282 N C 0.109 175.747 175.510 0.213 0.000 1.110 282 N CA 0.643 53.765 53.050 0.120 0.000 0.912 282 N CB -0.408 38.125 38.487 0.076 0.000 0.968 282 N HN 0.360 nan 8.380 nan 0.000 0.448 283 H N 1.372 120.528 119.070 0.143 0.000 2.459 283 H HA 0.149 4.705 4.556 0.000 0.000 0.332 283 H C 1.340 176.769 175.328 0.168 0.000 1.094 283 H CA -0.513 55.614 56.048 0.131 0.000 1.224 283 H CB 2.515 32.319 29.762 0.070 0.000 1.449 283 H HN -0.086 nan 8.280 nan 0.000 0.484 284 V N 2.677 122.366 119.914 -0.375 0.000 2.828 284 V HA -0.187 3.933 4.120 0.000 0.000 0.260 284 V C 1.722 177.863 176.094 0.078 0.000 1.101 284 V CA 2.053 64.289 62.300 -0.107 0.000 1.123 284 V CB -0.878 30.843 31.823 -0.171 0.000 0.704 284 V HN 0.673 nan 8.190 nan 0.000 0.493 285 S N -0.839 115.066 115.700 0.340 0.000 2.522 285 S HA 0.078 4.548 4.470 0.000 0.000 0.227 285 S C 1.758 176.501 174.600 0.238 0.000 0.986 285 S CA 0.610 58.994 58.200 0.307 0.000 0.929 285 S CB -0.233 63.163 63.200 0.327 0.000 0.769 285 S HN 0.713 nan 8.310 nan 0.000 0.529 286 K N -0.668 119.907 120.400 0.291 0.000 2.365 286 K HA 0.240 4.560 4.320 0.000 0.000 0.195 286 K C -0.807 176.012 176.600 0.364 0.000 1.079 286 K CA 0.227 56.673 56.287 0.265 0.000 0.979 286 K CB 0.541 33.172 32.500 0.218 0.000 0.929 286 K HN 0.487 nan 8.250 nan 0.000 0.523 287 Y N 0.686 121.099 120.300 0.190 0.000 2.330 287 Y HA 0.139 4.689 4.550 0.000 0.000 0.324 287 Y C -0.414 175.547 175.900 0.102 0.000 1.093 287 Y CA -1.502 56.679 58.100 0.135 0.000 1.103 287 Y CB 1.057 39.593 38.460 0.126 0.000 1.183 287 Y HN 0.154 nan 8.280 nan 0.000 0.433 288 C N 2.831 121.850 119.300 -0.467 0.000 3.489 288 C HA 0.713 5.174 4.460 0.000 0.000 0.264 288 C C 1.636 176.369 174.990 -0.427 0.000 2.026 288 C CA 0.322 59.125 59.018 -0.359 0.000 1.705 288 C CB -0.651 27.019 27.740 -0.116 0.000 3.389 288 C HN 0.925 nan 8.230 nan 0.000 0.459 289 A N 1.841 124.175 122.820 -0.810 0.000 1.972 289 A HA 0.323 4.643 4.320 0.000 0.000 0.219 289 A C 1.250 178.799 177.584 -0.057 0.000 1.169 289 A CA 1.765 53.618 52.037 -0.306 0.000 0.635 289 A CB -0.416 18.486 19.000 -0.163 0.000 0.810 289 A HN 1.393 nan 8.150 nan 0.000 0.446 290 S N -2.930 112.615 115.700 -0.259 0.000 2.556 290 S HA 0.642 5.112 4.470 0.000 0.000 0.271 290 S C -0.562 174.066 174.600 0.046 0.000 1.135 290 S CA -0.627 57.568 58.200 -0.009 0.000 0.858 290 S CB 1.470 64.568 63.200 -0.171 0.000 1.114 290 S HN 0.063 nan 8.310 nan 0.000 0.468 291 L N 1.866 123.093 121.223 0.007 0.000 3.086 291 L HA 0.454 4.794 4.340 0.000 0.000 0.274 291 L C 2.103 178.807 176.870 -0.277 0.000 1.184 291 L CA 0.724 55.476 54.840 -0.146 0.000 1.002 291 L CB -0.236 41.746 42.059 -0.127 0.000 1.383 291 L HN 1.040 nan 8.230 nan 0.000 0.582 292 G N -0.035 108.672 108.800 -0.156 0.000 2.462 292 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 292 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 292 G C 1.344 176.079 174.900 -0.274 0.000 1.121 292 G CA 1.125 46.148 45.100 -0.128 0.000 0.758 292 G HN 0.648 nan 8.290 nan 0.000 0.559 293 H N -0.057 118.602 119.070 -0.685 0.000 2.567 293 H HA 0.177 4.733 4.556 0.000 0.000 0.276 293 H C 1.483 176.732 175.328 -0.132 0.000 1.016 293 H CA 0.935 56.650 56.048 -0.555 0.000 1.186 293 H CB 0.040 29.453 29.762 -0.581 0.000 1.351 293 H HN 0.196 nan 8.280 nan 0.000 0.605 294 K N 1.067 121.169 120.400 -0.497 0.000 2.314 294 K HA 0.235 4.556 4.320 0.000 0.000 0.198 294 K C 0.980 177.488 176.600 -0.153 0.000 1.045 294 K CA 0.506 56.601 56.287 -0.321 0.000 0.988 294 K CB 0.220 32.498 32.500 -0.370 0.000 0.783 294 K HN 0.316 nan 8.250 nan 0.000 0.484 295 A N 2.188 124.945 122.820 -0.105 0.000 2.520 295 A HA 0.102 4.422 4.320 0.000 0.000 0.245 295 A C -0.186 177.378 177.584 -0.033 0.000 1.072 295 A CA -0.067 51.916 52.037 -0.091 0.000 0.761 295 A CB -0.318 18.647 19.000 -0.059 0.000 1.004 295 A HN 0.307 nan 8.150 nan 0.000 0.499 296 N N 0.665 119.315 118.700 -0.084 0.000 2.495 296 N HA 0.230 4.970 4.740 0.000 0.000 0.280 296 N C -0.029 175.457 175.510 -0.041 0.000 1.168 296 N CA -0.525 52.506 53.050 -0.032 0.000 0.978 296 N CB 0.517 38.969 38.487 -0.058 0.000 1.191 296 N HN 0.818 nan 8.380 nan 0.000 0.497 297 H N 0.571 119.605 119.070 -0.060 0.000 2.707 297 H HA 0.232 4.788 4.556 0.000 0.000 0.359 297 H C -0.860 174.362 175.328 -0.176 0.000 1.113 297 H CA 0.540 56.521 56.048 -0.112 0.000 1.422 297 H CB 0.861 30.556 29.762 -0.113 0.000 1.443 297 H HN 0.403 nan 8.280 nan 0.000 0.591 298 S N 3.415 118.427 115.700 -1.147 0.000 2.537 298 S HA 0.234 4.704 4.470 0.000 0.000 0.270 298 S C -0.265 173.823 174.600 -0.854 0.000 1.142 298 S CA -0.728 57.013 58.200 -0.765 0.000 0.870 298 S CB 0.635 63.633 63.200 -0.338 0.000 1.112 298 S HN 0.568 nan 8.310 nan 0.000 0.466 299 F N 1.833 121.619 119.950 -0.273 0.000 2.789 299 F HA 0.164 4.691 4.527 0.000 0.000 0.300 299 F C 1.636 177.387 175.800 -0.082 0.000 1.132 299 F CA 0.545 58.479 58.000 -0.109 0.000 1.404 299 F CB 0.695 39.697 39.000 0.003 0.000 1.114 299 F HN 0.688 nan 8.300 nan 0.000 0.584 300 T N -0.872 113.703 114.554 0.035 0.000 3.585 300 T HA 0.300 4.650 4.350 0.000 0.000 0.252 300 T C -2.506 172.160 174.700 -0.057 0.000 1.382 300 T CA -1.837 60.270 62.100 0.011 0.000 1.584 300 T CB 0.174 69.054 68.868 0.019 0.000 0.892 300 T HN -0.198 nan 8.240 nan 0.000 0.671 301 P HA 0.244 nan 4.420 nan 0.000 0.272 301 P C -0.057 177.186 177.300 -0.096 0.000 1.223 301 P CA -0.279 62.740 63.100 -0.134 0.000 0.784 301 P CB 0.930 32.525 31.700 -0.175 0.000 0.923 302 N N -0.056 118.578 118.700 -0.110 0.000 2.205 302 N HA 0.089 4.829 4.740 0.000 0.000 0.201 302 N C -0.184 175.276 175.510 -0.084 0.000 1.128 302 N CA -0.067 52.934 53.050 -0.083 0.000 0.867 302 N CB -0.400 38.040 38.487 -0.079 0.000 0.996 302 N HN 0.226 nan 8.380 nan 0.000 0.503 303 C N -0.342 118.888 119.300 -0.116 0.000 3.213 303 C HA 0.679 5.139 4.460 0.000 0.000 0.319 303 C C -0.784 174.117 174.990 -0.148 0.000 1.386 303 C CA -0.927 58.022 59.018 -0.115 0.000 1.494 303 C CB 1.855 29.512 27.740 -0.137 0.000 1.905 303 C HN 0.298 nan 8.230 nan 0.000 0.456 304 I N 0.322 120.815 120.570 -0.130 0.000 2.913 304 I HA 0.437 4.607 4.170 0.000 0.000 0.302 304 I C -1.618 174.449 176.117 -0.083 0.000 1.246 304 I CA -0.557 60.663 61.300 -0.134 0.000 1.010 304 I CB 1.768 39.754 38.000 -0.022 0.000 1.259 304 I HN 0.684 nan 8.210 nan 0.000 0.434 305 Y N 3.932 124.261 120.300 0.048 0.000 2.346 305 Y HA 0.402 4.953 4.550 0.000 0.000 0.330 305 Y C 0.298 176.244 175.900 0.076 0.000 1.178 305 Y CA 0.104 58.237 58.100 0.055 0.000 1.331 305 Y CB 0.513 38.981 38.460 0.013 0.000 1.253 305 Y HN 0.504 nan 8.280 nan 0.000 0.529 309 V N 5.214 124.858 119.914 -0.449 0.000 2.318 309 V HA 0.275 4.396 4.120 0.000 0.000 0.271 309 V C -0.481 175.386 176.094 -0.379 0.000 1.030 309 V CA -0.391 61.694 62.300 -0.358 0.000 0.844 309 V CB 0.870 32.311 31.823 -0.636 0.000 1.015 309 V HN 0.729 nan 8.190 nan 0.000 0.460 310 H N 7.851 126.842 119.070 -0.132 0.000 2.467 310 H HA 0.403 4.959 4.556 0.000 0.000 0.326 310 H C -1.516 173.573 175.328 -0.398 0.000 1.094 310 H CA -1.841 54.063 56.048 -0.239 0.000 1.253 310 H CB 2.395 32.096 29.762 -0.101 0.000 1.439 310 H HN 0.347 nan 8.280 nan 0.000 0.479 311 P HA -0.158 nan 4.420 nan 0.000 0.225 311 P C 1.022 178.240 177.300 -0.135 0.000 1.148 311 P CA 1.111 63.919 63.100 -0.485 0.000 0.779 311 P CB 0.500 31.745 31.700 -0.759 0.000 0.780 312 R N -1.173 119.253 120.500 -0.123 0.000 2.140 312 R HA 0.108 4.448 4.340 0.000 0.000 0.200 312 R C 1.800 177.888 176.300 -0.353 0.000 1.069 312 R CA 0.411 56.348 56.100 -0.273 0.000 1.088 312 R CB -0.289 29.700 30.300 -0.519 0.000 1.012 312 R HN -0.039 nan 8.270 nan 0.000 0.500 313 F N 0.973 120.870 119.950 -0.089 0.000 2.664 313 F HA 0.386 4.913 4.527 0.000 0.000 0.296 313 F C 1.467 177.175 175.800 -0.155 0.000 1.125 313 F CA 0.680 58.537 58.000 -0.239 0.000 1.444 313 F CB -0.095 38.709 39.000 -0.328 0.000 1.114 313 F HN 0.407 nan 8.300 nan 0.000 0.576 314 G N 0.581 109.479 108.800 0.163 0.000 2.527 314 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 314 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 314 G C -2.750 172.250 174.900 0.167 0.000 1.291 314 G CA -0.754 44.482 45.100 0.226 0.000 0.904 314 G HN 0.021 nan 8.290 nan 0.000 0.577 315 P HA 0.414 nan 4.420 nan 0.000 0.275 315 P C 0.119 177.483 177.300 0.108 0.000 1.276 315 P CA 0.442 63.600 63.100 0.097 0.000 0.782 315 P CB 0.429 32.168 31.700 0.066 0.000 0.851 316 I N 0.712 121.381 120.570 0.165 0.000 3.722 316 I HA 0.671 4.841 4.170 0.000 0.000 0.285 316 I C -0.718 175.517 176.117 0.195 0.000 1.140 316 I CA -1.480 59.908 61.300 0.146 0.000 1.178 316 I CB 0.788 38.879 38.000 0.153 0.000 1.359 316 I HN 0.017 nan 8.210 nan 0.000 0.456 317 K N 0.900 121.414 120.400 0.190 0.000 2.340 317 K HA 0.659 4.979 4.320 0.000 0.000 0.244 317 K C -0.729 176.080 176.600 0.348 0.000 0.973 317 K CA -0.206 56.211 56.287 0.216 0.000 0.828 317 K CB 2.529 35.033 32.500 0.006 0.000 1.226 317 K HN 1.015 nan 8.250 nan 0.000 0.437 318 C N -1.124 118.394 119.300 0.362 0.000 3.108 318 C HA 0.750 5.210 4.460 0.000 0.000 0.321 318 C C -0.243 174.901 174.990 0.255 0.000 1.357 318 C CA -1.062 58.123 59.018 0.278 0.000 1.562 318 C CB 0.330 28.180 27.740 0.184 0.000 2.003 318 C HN 0.743 nan 8.230 nan 0.000 0.460 319 I N 1.757 122.395 120.570 0.113 0.000 2.378 319 I HA 0.553 4.723 4.170 0.000 0.000 0.291 319 I C 0.064 176.196 176.117 0.024 0.000 0.992 319 I CA -0.232 61.118 61.300 0.083 0.000 1.154 319 I CB 1.168 39.191 38.000 0.038 0.000 1.315 319 I HN 0.742 nan 8.210 nan 0.000 0.448 320 R N 4.240 124.766 120.500 0.043 0.000 2.599 320 R HA 0.481 4.821 4.340 0.000 0.000 0.295 320 R C -0.411 175.898 176.300 0.015 0.000 0.963 320 R CA -0.498 55.633 56.100 0.053 0.000 0.883 320 R CB 1.820 32.184 30.300 0.107 0.000 1.171 320 R HN 0.757 nan 8.270 nan 0.000 0.450 321 T N 1.188 115.751 114.554 0.014 0.000 2.926 321 T HA 0.081 4.431 4.350 0.000 0.000 0.307 321 T C 0.859 175.561 174.700 0.004 0.000 1.059 321 T CA -0.601 61.496 62.100 -0.005 0.000 1.122 321 T CB 0.785 69.652 68.868 -0.002 0.000 0.972 321 T HN 0.397 nan 8.240 nan 0.000 0.545 322 L N 1.084 122.301 121.223 -0.011 0.000 2.513 322 L HA 0.387 4.727 4.340 0.000 0.000 0.222 322 L C 1.148 178.019 176.870 0.002 0.000 1.096 322 L CA 0.823 55.661 54.840 -0.003 0.000 0.857 322 L CB -0.673 41.377 42.059 -0.016 0.000 1.026 322 L HN 0.933 nan 8.230 nan 0.000 0.469 323 R N -2.424 118.074 120.500 -0.003 0.000 2.747 323 R HA 0.733 5.073 4.340 0.000 0.000 0.272 323 R C -0.700 175.600 176.300 -0.001 0.000 1.032 323 R CA -0.466 55.634 56.100 -0.000 0.000 0.896 323 R CB 0.624 30.921 30.300 -0.005 0.000 1.253 323 R HN -0.190 nan 8.270 nan 0.000 0.461 324 A N 0.830 123.652 122.820 0.002 0.000 2.483 324 A HA 0.477 4.797 4.320 0.000 0.000 0.238 324 A C -0.303 177.278 177.584 -0.004 0.000 1.070 324 A CA -0.174 51.865 52.037 0.002 0.000 0.770 324 A CB 0.501 19.504 19.000 0.005 0.000 1.008 324 A HN 0.360 nan 8.150 nan 0.000 0.497 325 V N 2.435 122.347 119.914 -0.004 0.000 2.760 325 V HA 0.346 4.466 4.120 0.000 0.000 0.309 325 V C -0.333 175.763 176.094 0.003 0.000 1.077 325 V CA -0.735 61.560 62.300 -0.008 0.000 0.910 325 V CB 1.947 33.757 31.823 -0.021 0.000 1.008 325 V HN 1.037 nan 8.190 nan 0.000 0.424 326 E N 1.809 122.015 120.200 0.011 0.000 2.280 326 E HA 0.641 4.991 4.350 0.000 0.000 0.261 326 E C 0.137 176.760 176.600 0.038 0.000 1.088 326 E CA -0.409 56.005 56.400 0.022 0.000 0.915 326 E CB 1.751 31.465 29.700 0.024 0.000 1.141 326 E HN 0.814 nan 8.360 nan 0.000 0.433 327 A N 1.270 124.118 122.820 0.047 0.000 2.462 327 A HA 0.089 4.409 4.320 0.000 0.000 0.243 327 A C 0.183 177.834 177.584 0.112 0.000 1.076 327 A CA 0.206 52.288 52.037 0.075 0.000 0.773 327 A CB -0.047 18.987 19.000 0.057 0.000 1.010 327 A HN 0.724 nan 8.150 nan 0.000 0.493 328 D N -0.461 120.050 120.400 0.185 0.000 3.041 328 D HA -0.147 4.493 4.640 0.000 0.000 0.220 328 D C 0.175 176.662 176.300 0.310 0.000 1.157 328 D CA 1.687 55.845 54.000 0.263 0.000 0.876 328 D CB -0.982 39.926 40.800 0.180 0.000 1.107 328 D HN 0.912 nan 8.370 nan 0.000 0.422 329 E N 0.908 121.220 120.200 0.187 0.000 2.301 329 E HA 0.258 4.608 4.350 0.000 0.000 0.275 329 E C -0.017 176.544 176.600 -0.065 0.000 1.030 329 E CA -0.468 55.990 56.400 0.096 0.000 0.852 329 E CB 1.025 30.732 29.700 0.013 0.000 1.060 329 E HN 0.129 nan 8.360 nan 0.000 0.401 330 E N 3.346 123.359 120.200 -0.312 0.000 2.360 330 E HA 0.086 4.436 4.350 0.000 0.000 0.269 330 E C -0.931 175.393 176.600 -0.459 0.000 1.022 330 E CA -0.646 55.236 56.400 -0.864 0.000 0.887 330 E CB 0.528 29.728 29.700 -0.833 0.000 0.990 330 E HN 0.269 nan 8.360 nan 0.000 0.426 331 L N 4.372 125.319 121.223 -0.460 0.000 2.275 331 L HA 0.357 4.697 4.340 0.000 0.000 0.288 331 L C 0.203 176.911 176.870 -0.271 0.000 1.046 331 L CA -0.171 54.496 54.840 -0.287 0.000 0.805 331 L CB 0.821 42.734 42.059 -0.242 0.000 1.193 331 L HN 0.703 nan 8.230 nan 0.000 0.426 332 T N 0.537 114.955 114.554 -0.226 0.000 2.906 332 T HA 0.873 5.223 4.350 0.000 0.000 0.295 332 T C -0.360 174.195 174.700 -0.241 0.000 1.061 332 T CA -0.777 61.188 62.100 -0.226 0.000 1.000 332 T CB 2.112 70.846 68.868 -0.224 0.000 1.103 332 T HN 0.419 nan 8.240 nan 0.000 0.486 333 V N -1.138 118.611 119.914 -0.276 0.000 2.962 333 V HA 0.994 5.114 4.120 0.000 0.000 0.313 333 V C 0.174 176.095 176.094 -0.289 0.000 1.099 333 V CA -1.334 60.754 62.300 -0.354 0.000 0.971 333 V CB 1.107 32.540 31.823 -0.650 0.000 1.028 333 V HN 1.448 nan 8.190 nan 0.000 0.430 334 A N 2.023 124.718 122.820 -0.209 0.000 2.332 334 A HA 0.599 4.920 4.320 0.000 0.000 0.258 334 A C -0.354 177.372 177.584 0.238 0.000 1.087 334 A CA -0.336 51.691 52.037 -0.017 0.000 0.802 334 A CB 0.021 19.052 19.000 0.050 0.000 1.042 334 A HN 1.309 nan 8.150 nan 0.000 0.489 335 Y N 1.013 121.478 120.300 0.275 0.000 2.805 335 Y HA 0.238 4.789 4.550 0.000 0.000 0.337 335 Y C 1.339 177.414 175.900 0.292 0.000 1.252 335 Y CA 0.935 59.181 58.100 0.244 0.000 1.515 335 Y CB 0.477 38.993 38.460 0.094 0.000 1.305 335 Y HN 0.708 nan 8.280 nan 0.000 0.600 336 G N 4.506 113.284 108.800 -0.036 0.000 2.658 336 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 336 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 336 G C 0.092 174.887 174.900 -0.176 0.000 1.319 336 G CA 0.233 45.314 45.100 -0.030 0.000 0.885 336 G HN 0.791 nan 8.290 nan 0.000 0.553 337 Y N 0.000 119.974 120.300 -0.544 0.000 2.660 337 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 337 Y CA 0.000 57.904 58.100 -0.327 0.000 1.940 337 Y CB 0.000 38.229 38.460 -0.385 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758