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 2xdd_1_E DATA FIRST_RESID 2 DATA SEQUENCE KFYTISSKYI EYLKEFDDKV PNSEDPTYQN PKAFIGIVLE IQGHKYLAPL DATA SEQUENCE TSPKKWHNNV KESSLSCFKL HENGVPENQL GLINLKFXIP IIEAEVSLLD DATA SEQUENCE LGNXPNTPYK RXLYKQLQFI RANSDKIASK SDTLRNLVLQ GKXQGTCNFS DATA SEQUENCE LLEEKYRDFG K 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.321 176.600 -0.465 0.000 0.988 2 K CA 0.000 56.050 56.287 -0.394 0.000 0.838 2 K CB 0.000 32.312 32.500 -0.312 0.000 1.064 3 F N 1.551 121.375 119.950 -0.211 0.000 2.410 3 F HA 0.433 4.967 4.527 0.011 0.000 0.349 3 F C -0.207 175.432 175.800 -0.269 0.000 1.117 3 F CA -0.097 57.825 58.000 -0.130 0.000 1.104 3 F CB 0.467 39.404 39.000 -0.104 0.000 1.122 3 F HN 0.252 nan 8.300 nan 0.000 0.483 4 Y N -0.001 120.475 120.300 0.293 0.000 2.598 4 Y HA 0.608 5.167 4.550 0.013 0.000 0.340 4 Y C 0.411 176.486 175.900 0.291 0.000 1.038 4 Y CA -1.034 57.198 58.100 0.220 0.000 1.100 4 Y CB 2.195 40.740 38.460 0.142 0.000 1.281 4 Y HN 0.582 nan 8.280 nan 0.000 0.488 5 T N -0.710 114.077 114.554 0.388 0.000 2.942 5 T HA 0.859 5.216 4.350 0.012 0.000 0.289 5 T C -0.861 173.944 174.700 0.174 0.000 1.044 5 T CA -0.739 61.560 62.100 0.332 0.000 1.023 5 T CB 1.424 70.428 68.868 0.227 0.000 1.123 5 T HN 0.454 nan 8.240 nan 0.000 0.512 6 I N 1.661 122.294 120.570 0.106 0.000 2.647 6 I HA 0.375 4.552 4.170 0.012 0.000 0.295 6 I C 0.517 176.666 176.117 0.053 0.000 1.078 6 I CA -1.164 60.113 61.300 -0.039 0.000 1.048 6 I CB 2.496 40.343 38.000 -0.255 0.000 1.239 6 I HN 0.949 nan 8.210 nan 0.000 0.421 7 S N 2.860 118.578 115.700 0.029 0.000 2.563 7 S HA 0.057 4.534 4.470 0.012 0.000 0.284 7 S C 0.906 175.577 174.600 0.120 0.000 1.331 7 S CA -0.428 57.818 58.200 0.077 0.000 1.047 7 S CB 1.059 64.299 63.200 0.066 0.000 0.859 7 S HN 0.661 nan 8.310 nan 0.000 0.514 8 S N 2.925 118.702 115.700 0.128 0.000 2.387 8 S HA -0.099 4.378 4.470 0.012 0.000 0.226 8 S C 1.831 176.523 174.600 0.153 0.000 1.026 8 S CA 1.126 59.405 58.200 0.133 0.000 0.972 8 S CB -0.350 62.919 63.200 0.115 0.000 0.814 8 S HN 0.867 nan 8.310 nan 0.000 0.477 9 K N 1.027 121.542 120.400 0.192 0.000 2.001 9 K HA -0.215 4.112 4.320 0.012 0.000 0.214 9 K C 1.982 178.778 176.600 0.326 0.000 1.050 9 K CA 1.810 58.270 56.287 0.289 0.000 0.934 9 K CB -0.733 32.004 32.500 0.395 0.000 0.718 9 K HN 0.370 nan 8.250 nan 0.000 0.443 10 Y N 1.776 122.062 120.300 -0.022 0.000 2.333 10 Y HA -0.143 4.420 4.550 0.022 0.000 0.290 10 Y C 1.892 177.767 175.900 -0.041 0.000 1.144 10 Y CA 1.024 58.901 58.100 -0.372 0.000 1.228 10 Y CB 0.101 38.153 38.460 -0.680 0.000 0.985 10 Y HN 0.021 nan 8.280 nan 0.000 0.542 11 I N 0.073 120.663 120.570 0.033 0.000 2.500 11 I HA -0.164 4.013 4.170 0.012 0.000 0.252 11 I C 2.028 178.154 176.117 0.016 0.000 1.142 11 I CA 1.147 62.447 61.300 -0.001 0.000 1.451 11 I CB -0.998 37.058 38.000 0.094 0.000 1.093 11 I HN 0.334 nan 8.210 nan 0.000 0.430 12 E N 0.105 120.357 120.200 0.088 0.000 2.072 12 E HA -0.263 4.094 4.350 0.012 0.000 0.191 12 E C 2.146 178.821 176.600 0.124 0.000 0.985 12 E CA 1.199 57.658 56.400 0.099 0.000 0.801 12 E CB -0.303 29.476 29.700 0.131 0.000 0.750 12 E HN 0.404 nan 8.360 nan 0.000 0.452 13 Y N 1.816 122.159 120.300 0.071 0.000 2.097 13 Y HA -0.232 4.277 4.550 -0.068 0.000 0.282 13 Y C 1.899 177.875 175.900 0.127 0.000 1.152 13 Y CA 1.501 59.686 58.100 0.142 0.000 1.136 13 Y CB -0.454 38.211 38.460 0.342 0.000 0.975 13 Y HN -0.054 nan 8.280 nan 0.000 0.498 14 L N 0.058 121.097 121.223 -0.307 0.000 2.131 14 L HA -0.235 4.112 4.340 0.012 0.000 0.210 14 L C 2.329 179.149 176.870 -0.085 0.000 1.092 14 L CA 1.649 56.314 54.840 -0.292 0.000 0.759 14 L CB -0.615 41.250 42.059 -0.324 0.000 0.903 14 L HN 0.184 nan 8.230 nan 0.000 0.435 15 K N 0.088 120.446 120.400 -0.069 0.000 2.362 15 K HA -0.143 4.184 4.320 0.012 0.000 0.200 15 K C 1.853 178.400 176.600 -0.089 0.000 1.046 15 K CA 0.757 57.017 56.287 -0.045 0.000 0.952 15 K CB 0.028 32.515 32.500 -0.021 0.000 0.753 15 K HN 0.370 nan 8.250 nan 0.000 0.466 16 E N -0.494 119.607 120.200 -0.166 0.000 2.204 16 E HA -0.153 4.204 4.350 0.012 0.000 0.195 16 E C 1.065 177.361 176.600 -0.506 0.000 0.990 16 E CA 1.060 57.239 56.400 -0.369 0.000 0.821 16 E CB 0.061 29.432 29.700 -0.548 0.000 0.750 16 E HN 0.308 nan 8.360 nan 0.000 0.477 17 F N -0.452 119.414 119.950 -0.139 0.000 2.717 17 F HA 0.188 4.765 4.527 0.082 0.000 0.297 17 F C 0.419 176.171 175.800 -0.080 0.000 1.113 17 F CA -0.137 57.796 58.000 -0.112 0.000 1.319 17 F CB 0.923 39.829 39.000 -0.156 0.000 1.097 17 F HN -0.220 nan 8.300 nan 0.000 0.595 18 D N -0.232 120.211 120.400 0.071 0.000 2.354 18 D HA 0.086 4.733 4.640 0.012 0.000 0.230 18 D C -0.209 176.096 176.300 0.009 0.000 1.361 18 D CA -0.359 53.664 54.000 0.039 0.000 0.992 18 D CB 0.636 41.466 40.800 0.049 0.000 1.409 18 D HN 0.112 nan 8.370 nan 0.000 0.573 19 D N 1.913 122.309 120.400 -0.007 0.000 2.309 19 D HA -0.161 4.486 4.640 0.012 0.000 0.212 19 D C 1.397 177.680 176.300 -0.029 0.000 0.968 19 D CA 0.699 54.687 54.000 -0.021 0.000 0.882 19 D CB 0.297 41.082 40.800 -0.025 0.000 0.918 19 D HN 0.116 nan 8.370 nan 0.000 0.503 20 K N 0.282 120.682 120.400 -0.001 0.000 2.211 20 K HA 0.072 4.399 4.320 0.012 0.000 0.203 20 K C 0.109 176.683 176.600 -0.042 0.000 1.050 20 K CA 0.016 56.305 56.287 0.003 0.000 0.945 20 K CB -0.276 32.314 32.500 0.151 0.000 0.732 20 K HN 0.084 nan 8.250 nan 0.000 0.451 21 V N 4.052 123.980 119.914 0.023 0.000 2.625 21 V HA -0.055 4.072 4.120 0.012 0.000 0.305 21 V C -2.098 174.000 176.094 0.007 0.000 1.055 21 V CA -0.892 61.439 62.300 0.053 0.000 1.209 21 V CB 0.098 31.941 31.823 0.034 0.000 0.877 21 V HN 0.235 nan 8.190 nan 0.000 0.489 22 P HA 0.028 nan 4.420 nan 0.000 0.265 22 P C -0.407 176.962 177.300 0.115 0.000 1.193 22 P CA -0.281 62.846 63.100 0.044 0.000 0.765 22 P CB 0.336 32.148 31.700 0.186 0.000 0.823 23 N N 1.223 119.969 118.700 0.077 0.000 2.412 23 N HA -0.037 4.710 4.740 0.012 0.000 0.258 23 N C 1.362 177.009 175.510 0.228 0.000 1.236 23 N CA 0.350 53.470 53.050 0.117 0.000 0.882 23 N CB 0.281 38.814 38.487 0.077 0.000 1.066 23 N HN 0.400 nan 8.380 nan 0.000 0.465 24 S N 1.958 117.785 115.700 0.212 0.000 2.427 24 S HA 0.078 4.555 4.470 0.012 0.000 0.224 24 S C 0.111 174.875 174.600 0.273 0.000 1.047 24 S CA 0.588 58.950 58.200 0.271 0.000 0.953 24 S CB 0.272 63.602 63.200 0.218 0.000 0.824 24 S HN 0.616 nan 8.310 nan 0.000 0.502 25 E N 0.744 121.032 120.200 0.146 0.000 2.248 25 E HA 0.479 4.836 4.350 0.012 0.000 0.267 25 E C -1.888 174.599 176.600 -0.188 0.000 0.877 25 E CA -0.622 55.817 56.400 0.065 0.000 0.759 25 E CB 1.787 31.522 29.700 0.059 0.000 1.182 25 E HN 0.162 nan 8.360 nan 0.000 0.418 26 D N 2.840 122.984 120.400 -0.427 0.000 2.977 26 D HA 0.218 4.865 4.640 0.012 0.000 0.220 26 D C -2.187 173.893 176.300 -0.366 0.000 1.267 26 D CA -2.097 51.514 54.000 -0.648 0.000 0.884 26 D CB 2.094 41.986 40.800 -1.514 0.000 1.667 26 D HN 0.039 nan 8.370 nan 0.000 0.536 27 P HA -0.121 nan 4.420 nan 0.000 0.217 27 P C 1.067 178.331 177.300 -0.061 0.000 1.148 27 P CA 1.307 64.349 63.100 -0.098 0.000 0.834 27 P CB 0.290 31.942 31.700 -0.080 0.000 0.783 28 T N -2.617 111.885 114.554 -0.086 0.000 3.107 28 T HA 0.021 4.378 4.350 0.012 0.000 0.249 28 T C 0.079 174.887 174.700 0.180 0.000 1.096 28 T CA -0.210 61.903 62.100 0.021 0.000 1.012 28 T CB -0.611 68.270 68.868 0.021 0.000 0.977 28 T HN -0.183 nan 8.240 nan 0.000 0.527 29 Y N 3.247 123.531 120.300 -0.026 0.000 2.504 29 Y HA 0.359 4.915 4.550 0.011 0.000 0.351 29 Y C 1.517 177.379 175.900 -0.063 0.000 0.988 29 Y CA -1.618 56.459 58.100 -0.040 0.000 1.239 29 Y CB 0.266 38.711 38.460 -0.026 0.000 1.128 29 Y HN 0.330 nan 8.280 nan 0.000 0.525 30 Q N 2.288 122.112 119.800 0.041 0.000 1.891 30 Q HA -0.137 4.210 4.340 0.012 0.000 0.214 30 Q C 0.286 176.217 176.000 -0.114 0.000 0.995 30 Q CA 1.112 56.879 55.803 -0.059 0.000 0.866 30 Q CB -0.022 28.643 28.738 -0.121 0.000 0.931 30 Q HN 0.628 nan 8.270 nan 0.000 0.422 31 N N 1.357 119.904 118.700 -0.256 0.000 2.413 31 N HA 0.238 4.985 4.740 0.012 0.000 0.266 31 N C -2.326 173.099 175.510 -0.141 0.000 1.238 31 N CA -0.962 51.918 53.050 -0.283 0.000 0.972 31 N CB 0.002 38.109 38.487 -0.634 0.000 1.210 31 N HN 0.119 nan 8.380 nan 0.000 0.547 32 P HA 0.089 nan 4.420 nan 0.000 0.272 32 P C -0.492 176.793 177.300 -0.025 0.000 1.230 32 P CA -0.139 62.977 63.100 0.027 0.000 0.788 32 P CB 0.763 32.506 31.700 0.071 0.000 0.949 33 K N 1.084 121.490 120.400 0.009 0.000 2.412 33 K HA 0.392 4.719 4.320 0.012 0.000 0.281 33 K C -0.324 176.285 176.600 0.015 0.000 1.027 33 K CA -0.123 56.108 56.287 -0.093 0.000 0.989 33 K CB -0.091 32.395 32.500 -0.024 0.000 0.935 33 K HN 0.548 nan 8.250 nan 0.000 0.475 34 A N 4.293 127.063 122.820 -0.084 0.000 2.337 34 A HA 0.717 5.044 4.320 0.012 0.000 0.331 34 A C -1.283 176.275 177.584 -0.043 0.000 1.137 34 A CA -0.723 51.370 52.037 0.092 0.000 0.807 34 A CB 0.490 19.560 19.000 0.116 0.000 1.250 34 A HN 0.647 nan 8.150 nan 0.000 0.468 35 F N 0.399 120.504 119.950 0.258 0.000 2.563 35 F HA 0.561 5.095 4.527 0.013 0.000 0.316 35 F C -0.013 175.960 175.800 0.288 0.000 1.076 35 F CA -0.705 57.445 58.000 0.250 0.000 0.921 35 F CB 1.852 40.978 39.000 0.211 0.000 1.209 35 F HN 0.404 nan 8.300 nan 0.000 0.462 36 I N 1.346 122.138 120.570 0.370 0.000 2.472 36 I HA 0.431 4.608 4.170 0.012 0.000 0.290 36 I C 0.482 176.733 176.117 0.223 0.000 1.016 36 I CA -0.313 61.110 61.300 0.205 0.000 1.348 36 I CB 1.309 39.362 38.000 0.088 0.000 1.417 36 I HN 0.609 nan 8.210 nan 0.000 0.521 37 G N 8.091 117.000 108.800 0.182 0.000 2.663 37 G HA2 0.462 4.429 3.960 0.012 0.000 0.320 37 G HA3 0.462 4.429 3.960 0.012 0.000 0.320 37 G C -0.075 174.902 174.900 0.128 0.000 0.937 37 G CA -0.233 45.059 45.100 0.321 0.000 1.332 37 G HN 0.628 nan 8.290 nan 0.000 0.461 38 I N 1.615 122.214 120.570 0.048 0.000 6.907 38 I HA -0.220 3.957 4.170 0.012 0.000 0.126 38 I C 1.455 177.577 176.117 0.008 0.000 1.831 38 I CA 0.524 61.831 61.300 0.013 0.000 2.040 38 I CB -2.428 35.571 38.000 -0.003 0.000 3.562 38 I HN 0.394 nan 8.210 nan 0.000 0.170 39 V N 1.012 120.937 119.914 0.019 0.000 2.759 39 V HA 0.103 4.230 4.120 0.012 0.000 0.256 39 V C 1.072 177.139 176.094 -0.045 0.000 1.080 39 V CA 1.121 63.406 62.300 -0.025 0.000 1.101 39 V CB 0.181 31.997 31.823 -0.012 0.000 0.698 39 V HN 0.588 nan 8.190 nan 0.000 0.477 40 L N 0.375 121.598 121.223 -0.001 0.000 2.543 40 L HA 0.574 4.921 4.340 0.012 0.000 0.265 40 L C -1.348 175.561 176.870 0.065 0.000 0.945 40 L CA -0.303 54.529 54.840 -0.013 0.000 0.869 40 L CB 2.614 44.602 42.059 -0.118 0.000 1.294 40 L HN 0.254 nan 8.230 nan 0.000 0.405 41 E N 5.321 125.540 120.200 0.031 0.000 2.216 41 E HA 0.640 4.997 4.350 0.012 0.000 0.260 41 E C -1.714 174.907 176.600 0.034 0.000 0.880 41 E CA -0.392 56.034 56.400 0.044 0.000 0.765 41 E CB 2.201 31.907 29.700 0.011 0.000 1.174 41 E HN 0.563 nan 8.360 nan 0.000 0.417 42 I N 3.158 123.768 120.570 0.066 0.000 2.787 42 I HA 0.068 4.245 4.170 0.012 0.000 0.294 42 I C -0.826 175.304 176.117 0.022 0.000 1.365 42 I CA -0.434 60.892 61.300 0.042 0.000 1.029 42 I CB 1.759 39.787 38.000 0.046 0.000 1.313 42 I HN 0.657 nan 8.210 nan 0.000 0.431 43 Q N 4.618 124.398 119.800 -0.034 0.000 2.385 43 Q HA -0.241 4.106 4.340 0.012 0.000 0.311 43 Q C 0.813 176.613 176.000 -0.333 0.000 1.259 43 Q CA 1.024 56.750 55.803 -0.128 0.000 0.921 43 Q CB -2.257 26.437 28.738 -0.073 0.000 1.209 43 Q HN 1.423 nan 8.270 nan 0.000 0.473 44 G N 0.089 108.771 108.800 -0.195 0.000 2.179 44 G HA2 -0.290 3.677 3.960 0.012 0.000 0.257 44 G HA3 -0.290 3.677 3.960 0.012 0.000 0.257 44 G C -0.177 174.613 174.900 -0.184 0.000 1.010 44 G CA 0.586 45.577 45.100 -0.182 0.000 0.736 44 G HN 0.671 nan 8.290 nan 0.000 0.513 45 H N 0.163 119.253 119.070 0.034 0.000 2.476 45 H HA 0.449 5.012 4.556 0.013 0.000 0.328 45 H C 0.275 175.562 175.328 -0.069 0.000 1.073 45 H CA -0.361 55.674 56.048 -0.021 0.000 1.229 45 H CB 1.224 30.972 29.762 -0.022 0.000 1.432 45 H HN 0.235 nan 8.280 nan 0.000 0.477 46 K N 3.726 124.103 120.400 -0.037 0.000 2.293 46 K HA 0.256 4.583 4.320 0.012 0.000 0.267 46 K C -0.831 175.629 176.600 -0.235 0.000 1.010 46 K CA -0.461 55.775 56.287 -0.085 0.000 0.875 46 K CB 1.124 33.567 32.500 -0.095 0.000 1.106 46 K HN 0.418 nan 8.250 nan 0.000 0.450 47 Y N 2.527 122.759 120.300 -0.114 0.000 2.334 47 Y HA 0.352 4.910 4.550 0.013 0.000 0.328 47 Y C 0.114 175.963 175.900 -0.085 0.000 1.130 47 Y CA -0.660 57.365 58.100 -0.123 0.000 1.163 47 Y CB 1.090 39.466 38.460 -0.140 0.000 1.207 47 Y HN 0.221 nan 8.280 nan 0.000 0.471 48 L N 3.235 124.516 121.223 0.096 0.000 2.365 48 L HA 0.793 5.140 4.340 0.012 0.000 0.273 48 L C -0.455 176.612 176.870 0.328 0.000 1.000 48 L CA -1.111 53.815 54.840 0.143 0.000 0.819 48 L CB 1.806 43.867 42.059 0.004 0.000 1.284 48 L HN 0.662 nan 8.230 nan 0.000 0.418 49 A N 4.405 127.438 122.820 0.355 0.000 2.325 49 A HA 0.855 5.182 4.320 0.012 0.000 0.333 49 A C -2.552 175.256 177.584 0.373 0.000 1.155 49 A CA -1.649 50.605 52.037 0.362 0.000 0.814 49 A CB 1.037 20.165 19.000 0.214 0.000 1.206 49 A HN 0.395 nan 8.150 nan 0.000 0.482 50 P HA 0.241 nan 4.420 nan 0.000 0.276 50 P C -0.761 176.502 177.300 -0.062 0.000 1.230 50 P CA -0.199 62.772 63.100 -0.216 0.000 0.776 50 P CB 0.717 32.370 31.700 -0.078 0.000 0.888 51 L N 2.812 123.952 121.223 -0.138 0.000 2.418 51 L HA 0.556 4.903 4.340 0.012 0.000 0.265 51 L C 0.931 177.783 176.870 -0.031 0.000 1.143 51 L CA 0.517 55.350 54.840 -0.011 0.000 0.809 51 L CB 0.597 42.674 42.059 0.030 0.000 1.124 51 L HN 0.464 nan 8.230 nan 0.000 0.456 52 T N 1.151 115.725 114.554 0.034 0.000 3.105 52 T HA 0.433 4.790 4.350 0.012 0.000 0.321 52 T C -0.498 174.249 174.700 0.079 0.000 1.135 52 T CA -0.499 61.632 62.100 0.051 0.000 1.053 52 T CB 0.752 69.698 68.868 0.130 0.000 1.133 52 T HN 0.749 nan 8.240 nan 0.000 0.463 53 S N 5.043 120.760 115.700 0.030 0.000 2.593 53 S HA 0.564 5.041 4.470 0.012 0.000 0.269 53 S C -2.646 171.931 174.600 -0.038 0.000 1.334 53 S CA -1.077 57.125 58.200 0.003 0.000 1.015 53 S CB 0.067 63.250 63.200 -0.028 0.000 0.912 53 S HN 0.575 nan 8.310 nan 0.000 0.541 54 P HA 0.238 nan 4.420 nan 0.000 0.262 54 P C -0.615 176.329 177.300 -0.593 0.000 1.182 54 P CA 0.182 63.072 63.100 -0.349 0.000 0.761 54 P CB 0.236 31.813 31.700 -0.205 0.000 0.795 55 K N 2.330 121.940 120.400 -1.317 0.000 2.313 55 K HA 0.312 4.639 4.320 0.012 0.000 0.235 55 K C 1.216 177.344 176.600 -0.785 0.000 1.035 55 K CA -0.704 55.022 56.287 -0.935 0.000 0.868 55 K CB 0.723 32.652 32.500 -0.952 0.000 1.232 55 K HN 0.014 nan 8.250 nan 0.000 0.459 56 K N 0.681 120.856 120.400 -0.375 0.000 2.057 56 K HA -0.122 4.205 4.320 0.012 0.000 0.207 56 K C 1.398 177.941 176.600 -0.095 0.000 1.049 56 K CA 1.578 57.766 56.287 -0.165 0.000 0.931 56 K CB -0.348 32.146 32.500 -0.011 0.000 0.714 56 K HN 0.729 nan 8.250 nan 0.000 0.440 57 W N 1.180 122.493 121.300 0.021 0.000 2.961 57 W HA 0.043 4.710 4.660 0.011 0.000 0.240 57 W C 0.386 177.019 176.519 0.189 0.000 1.305 57 W CA 0.211 57.614 57.345 0.097 0.000 1.465 57 W CB -1.077 28.448 29.460 0.109 0.000 1.135 57 W HN 0.231 nan 8.180 nan 0.000 0.688 58 H N 1.030 119.817 119.070 -0.473 0.000 2.546 58 H HA -0.066 4.497 4.556 0.011 0.000 0.277 58 H C 1.200 176.462 175.328 -0.110 0.000 1.004 58 H CA 1.023 56.830 56.048 -0.402 0.000 1.231 58 H CB 0.100 29.549 29.762 -0.522 0.000 1.382 58 H HN 0.186 nan 8.280 nan 0.000 0.580 59 N N 0.517 119.256 118.700 0.064 0.000 2.331 59 N HA -0.099 4.648 4.740 0.012 0.000 0.180 59 N C 1.140 176.695 175.510 0.075 0.000 1.019 59 N CA 0.851 53.928 53.050 0.044 0.000 0.881 59 N CB -0.047 38.452 38.487 0.021 0.000 0.972 59 N HN 0.465 nan 8.380 nan 0.000 0.435 60 N N -0.621 118.163 118.700 0.138 0.000 2.416 60 N HA 0.039 4.786 4.740 0.012 0.000 0.177 60 N C -0.454 175.133 175.510 0.129 0.000 1.036 60 N CA 0.002 53.131 53.050 0.132 0.000 0.901 60 N CB 0.514 39.098 38.487 0.162 0.000 0.976 60 N HN -0.081 nan 8.380 nan 0.000 0.444 61 V N 4.237 124.253 119.914 0.170 0.000 2.409 61 V HA -0.033 4.094 4.120 0.012 0.000 0.270 61 V C 0.434 176.563 176.094 0.058 0.000 1.019 61 V CA 0.048 62.429 62.300 0.135 0.000 1.066 61 V CB -0.372 31.556 31.823 0.175 0.000 1.021 61 V HN 0.215 nan 8.190 nan 0.000 0.476 62 K N 3.705 124.131 120.400 0.043 0.000 2.168 62 K HA 0.275 4.602 4.320 0.012 0.000 0.258 62 K C 0.837 177.439 176.600 0.004 0.000 1.010 62 K CA -0.586 55.712 56.287 0.018 0.000 0.929 62 K CB 1.492 34.004 32.500 0.019 0.000 0.998 62 K HN 0.346 nan 8.250 nan 0.000 0.479 63 E N 1.362 121.556 120.200 -0.010 0.000 2.118 63 E HA -0.210 4.147 4.350 0.012 0.000 0.195 63 E C 1.858 178.459 176.600 0.002 0.000 0.992 63 E CA 2.137 58.521 56.400 -0.027 0.000 0.804 63 E CB -0.217 29.470 29.700 -0.023 0.000 0.741 63 E HN 0.748 nan 8.360 nan 0.000 0.458 64 S N -0.624 115.086 115.700 0.016 0.000 2.442 64 S HA -0.082 4.395 4.470 0.012 0.000 0.236 64 S C 1.264 175.884 174.600 0.033 0.000 1.007 64 S CA 0.613 58.829 58.200 0.028 0.000 0.965 64 S CB -0.471 62.743 63.200 0.023 0.000 0.773 64 S HN 0.185 nan 8.310 nan 0.000 0.504 65 S N 0.463 116.181 115.700 0.029 0.000 2.552 65 S HA 0.167 4.644 4.470 0.012 0.000 0.289 65 S C 0.817 175.443 174.600 0.042 0.000 1.304 65 S CA -0.617 57.601 58.200 0.031 0.000 1.063 65 S CB 0.339 63.559 63.200 0.033 0.000 0.848 65 S HN 0.328 nan 8.310 nan 0.000 0.499 66 L N 4.943 126.185 121.223 0.031 0.000 2.418 66 L HA 0.131 4.478 4.340 0.012 0.000 0.218 66 L C 2.536 179.423 176.870 0.028 0.000 1.125 66 L CA 1.201 56.062 54.840 0.035 0.000 0.835 66 L CB -1.184 40.887 42.059 0.020 0.000 0.953 66 L HN 0.734 nan 8.230 nan 0.000 0.454 67 S N -1.294 114.411 115.700 0.009 0.000 2.359 67 S HA -0.096 4.381 4.470 0.012 0.000 0.224 67 S C 0.839 175.450 174.600 0.017 0.000 1.035 67 S CA 1.093 59.279 58.200 -0.023 0.000 1.018 67 S CB -0.129 63.053 63.200 -0.031 0.000 0.876 67 S HN 0.499 nan 8.310 nan 0.000 0.448 68 C N 0.043 119.380 119.300 0.062 0.000 2.898 68 C HA 0.710 5.177 4.460 0.012 0.000 0.304 68 C C -0.697 174.379 174.990 0.144 0.000 1.237 68 C CA -1.404 57.669 59.018 0.091 0.000 1.529 68 C CB 0.631 28.400 27.740 0.048 0.000 2.021 68 C HN 0.427 nan 8.230 nan 0.000 0.474 69 F N 2.359 122.331 119.950 0.036 0.000 2.361 69 F HA 0.426 4.960 4.527 0.011 0.000 0.364 69 F C 0.386 176.232 175.800 0.077 0.000 1.117 69 F CA -0.352 57.684 58.000 0.061 0.000 1.071 69 F CB 0.565 39.604 39.000 0.064 0.000 1.188 69 F HN 0.524 nan 8.300 nan 0.000 0.464 70 K N 6.158 126.361 120.400 -0.328 0.000 2.379 70 K HA 0.254 4.581 4.320 0.012 0.000 0.284 70 K C -0.812 175.696 176.600 -0.153 0.000 1.044 70 K CA -0.492 55.677 56.287 -0.197 0.000 0.974 70 K CB 0.656 33.051 32.500 -0.174 0.000 0.962 70 K HN 0.383 nan 8.250 nan 0.000 0.474 71 L N 3.262 124.460 121.223 -0.041 0.000 2.399 71 L HA 0.416 4.763 4.340 0.012 0.000 0.265 71 L C 0.017 176.668 176.870 -0.364 0.000 1.089 71 L CA -0.158 54.590 54.840 -0.154 0.000 0.802 71 L CB 0.630 42.703 42.059 0.023 0.000 1.180 71 L HN 0.841 nan 8.230 nan 0.000 0.454 72 H N -1.859 116.695 119.070 -0.860 0.000 2.969 72 H HA 0.309 4.872 4.556 0.012 0.000 0.304 72 H C -0.874 174.081 175.328 -0.622 0.000 1.400 72 H CA -0.888 54.816 56.048 -0.572 0.000 1.182 72 H CB 0.443 29.945 29.762 -0.433 0.000 1.865 72 H HN 0.547 nan 8.280 nan 0.000 0.512 73 E N 1.034 121.171 120.200 -0.103 0.000 2.442 73 E HA -0.046 4.311 4.350 0.012 0.000 0.262 73 E C -0.379 176.244 176.600 0.039 0.000 1.004 73 E CA -0.289 56.091 56.400 -0.033 0.000 0.928 73 E CB 0.399 30.120 29.700 0.034 0.000 0.937 73 E HN 0.548 nan 8.360 nan 0.000 0.446 74 N N 2.635 121.396 118.700 0.102 0.000 2.417 74 N HA -0.061 4.686 4.740 0.012 0.000 0.272 74 N C 0.678 176.294 175.510 0.177 0.000 1.304 74 N CA 0.994 54.165 53.050 0.203 0.000 0.906 74 N CB 0.490 39.086 38.487 0.183 0.000 1.135 74 N HN 0.806 nan 8.380 nan 0.000 0.483 75 G N 1.459 110.400 108.800 0.236 0.000 2.184 75 G HA2 -0.278 3.689 3.960 0.012 0.000 0.264 75 G HA3 -0.278 3.689 3.960 0.012 0.000 0.264 75 G C 0.149 175.117 174.900 0.114 0.000 0.975 75 G CA 0.018 45.217 45.100 0.164 0.000 0.642 75 G HN 0.488 nan 8.290 nan 0.000 0.536 76 V N 1.394 121.387 119.914 0.131 0.000 2.260 76 V HA 0.276 4.403 4.120 0.012 0.000 0.263 76 V C -0.775 175.297 176.094 -0.037 0.000 1.036 76 V CA -0.487 61.839 62.300 0.043 0.000 0.874 76 V CB 1.420 33.267 31.823 0.040 0.000 1.116 76 V HN 0.068 nan 8.190 nan 0.000 0.454 77 P HA -0.181 nan 4.420 nan 0.000 0.218 77 P C 1.606 178.690 177.300 -0.359 0.000 1.148 77 P CA 1.036 63.766 63.100 -0.617 0.000 0.822 77 P CB 0.273 31.721 31.700 -0.420 0.000 0.784 78 E N -0.598 119.492 120.200 -0.184 0.000 2.409 78 E HA -0.161 4.196 4.350 0.012 0.000 0.198 78 E C 0.461 177.004 176.600 -0.095 0.000 1.024 78 E CA 0.755 57.082 56.400 -0.123 0.000 0.861 78 E CB -0.999 28.653 29.700 -0.080 0.000 0.788 78 E HN 0.111 nan 8.360 nan 0.000 0.521 79 N N 2.425 121.075 118.700 -0.083 0.000 3.298 79 N HA -0.016 4.731 4.740 0.012 0.000 0.292 79 N C -0.589 174.898 175.510 -0.039 0.000 1.271 79 N CA -0.139 52.884 53.050 -0.044 0.000 1.184 79 N CB 0.010 38.488 38.487 -0.015 0.000 1.452 79 N HN 0.046 nan 8.380 nan 0.000 0.534 80 Q N 0.962 120.728 119.800 -0.057 0.000 2.315 80 Q HA -0.005 4.342 4.340 0.012 0.000 0.289 80 Q C 0.093 176.070 176.000 -0.037 0.000 1.044 80 Q CA 0.213 55.988 55.803 -0.046 0.000 0.920 80 Q CB 1.130 29.833 28.738 -0.058 0.000 1.214 80 Q HN 0.372 nan 8.270 nan 0.000 0.392 81 L N 1.843 123.043 121.223 -0.039 0.000 3.218 81 L HA 0.263 4.610 4.340 0.012 0.000 0.279 81 L C 0.722 177.588 176.870 -0.008 0.000 1.287 81 L CA 0.772 55.590 54.840 -0.036 0.000 1.024 81 L CB -0.034 41.987 42.059 -0.062 0.000 1.409 81 L HN 0.892 nan 8.230 nan 0.000 0.580 82 G N 0.505 109.311 108.800 0.009 0.000 2.698 82 G HA2 -0.086 3.881 3.960 0.012 0.000 0.233 82 G HA3 -0.086 3.881 3.960 0.012 0.000 0.233 82 G C -0.821 174.101 174.900 0.037 0.000 1.352 82 G CA -0.042 45.090 45.100 0.054 0.000 0.879 82 G HN 0.466 nan 8.290 nan 0.000 0.567 83 L N -3.034 118.208 121.223 0.032 0.000 2.409 83 L HA 0.864 5.211 4.340 0.012 0.000 0.255 83 L C 0.069 176.994 176.870 0.091 0.000 1.027 83 L CA -1.447 53.405 54.840 0.020 0.000 0.834 83 L CB 1.450 43.430 42.059 -0.131 0.000 1.426 83 L HN 0.748 nan 8.230 nan 0.000 0.411 84 I N 1.814 122.481 120.570 0.162 0.000 2.352 84 I HA 0.233 4.410 4.170 0.012 0.000 0.290 84 I C -0.144 176.069 176.117 0.160 0.000 1.036 84 I CA -0.120 61.286 61.300 0.176 0.000 1.336 84 I CB 0.803 38.935 38.000 0.220 0.000 1.407 84 I HN 0.605 nan 8.210 nan 0.000 0.497 85 N N 7.115 125.918 118.700 0.172 0.000 2.868 85 N HA 0.218 4.965 4.740 0.012 0.000 0.252 85 N C 0.964 176.575 175.510 0.169 0.000 1.130 85 N CA -0.065 53.104 53.050 0.199 0.000 1.026 85 N CB 0.749 39.456 38.487 0.367 0.000 1.335 85 N HN 0.575 nan 8.380 nan 0.000 0.516 86 L N 1.829 123.116 121.223 0.106 0.000 2.083 86 L HA -0.189 4.158 4.340 0.012 0.000 0.209 86 L C 2.265 179.171 176.870 0.060 0.000 1.083 86 L CA 0.998 55.891 54.840 0.088 0.000 0.752 86 L CB -0.294 41.798 42.059 0.056 0.000 0.899 86 L HN 0.483 nan 8.230 nan 0.000 0.433 87 K N 0.235 120.560 120.400 -0.125 0.000 2.362 87 K HA -0.136 4.191 4.320 0.012 0.000 0.202 87 K C 0.396 176.731 176.600 -0.442 0.000 1.045 87 K CA 1.046 57.118 56.287 -0.358 0.000 0.936 87 K CB -0.303 31.803 32.500 -0.656 0.000 0.747 87 K HN 0.167 nan 8.250 nan 0.000 0.467 91 P HA 0.541 nan 4.420 nan 0.000 0.282 91 P C -1.061 175.870 177.300 -0.616 0.000 1.249 91 P CA -0.101 62.279 63.100 -1.200 0.000 0.806 91 P CB 1.580 32.221 31.700 -1.764 0.000 0.984 92 I N -0.863 119.438 120.570 -0.449 0.000 3.108 92 I HA 0.609 4.786 4.170 0.012 0.000 0.312 92 I C -0.645 175.366 176.117 -0.175 0.000 1.095 92 I CA -1.384 59.746 61.300 -0.283 0.000 1.000 92 I CB 1.527 39.306 38.000 -0.368 0.000 1.229 92 I HN 0.117 nan 8.210 nan 0.000 0.454 93 I N 2.154 122.502 120.570 -0.370 0.000 2.382 93 I HA 0.334 4.511 4.170 0.012 0.000 0.286 93 I C 0.891 176.851 176.117 -0.262 0.000 1.002 93 I CA -0.364 60.797 61.300 -0.231 0.000 1.135 93 I CB 1.628 39.465 38.000 -0.272 0.000 1.288 93 I HN 0.755 nan 8.210 nan 0.000 0.448 94 E N 4.248 124.353 120.200 -0.158 0.000 2.208 94 E HA -0.306 4.051 4.350 0.012 0.000 0.202 94 E C 1.891 178.418 176.600 -0.123 0.000 1.014 94 E CA 1.720 58.037 56.400 -0.138 0.000 0.819 94 E CB -0.002 29.654 29.700 -0.073 0.000 0.735 94 E HN 0.825 nan 8.360 nan 0.000 0.469 95 A N 0.718 123.469 122.820 -0.115 0.000 2.167 95 A HA -0.079 4.248 4.320 0.012 0.000 0.214 95 A C 1.520 179.045 177.584 -0.099 0.000 1.151 95 A CA 0.661 52.655 52.037 -0.072 0.000 0.735 95 A CB 0.252 19.236 19.000 -0.026 0.000 0.802 95 A HN -0.002 nan 8.150 nan 0.000 0.467 96 E N -0.841 119.220 120.200 -0.230 0.000 2.538 96 E HA 0.254 4.611 4.350 0.012 0.000 0.207 96 E C -0.686 175.761 176.600 -0.255 0.000 1.002 96 E CA 0.123 56.358 56.400 -0.276 0.000 0.952 96 E CB 0.779 30.130 29.700 -0.581 0.000 1.031 96 E HN 0.209 nan 8.360 nan 0.000 0.476 97 V N 0.630 120.415 119.914 -0.215 0.000 2.581 97 V HA 0.474 4.601 4.120 0.012 0.000 0.303 97 V C -0.461 175.652 176.094 0.031 0.000 1.041 97 V CA -0.501 61.702 62.300 -0.161 0.000 0.907 97 V CB 2.038 33.659 31.823 -0.337 0.000 0.994 97 V HN 0.018 nan 8.190 nan 0.000 0.442 98 S N 4.968 120.781 115.700 0.189 0.000 2.571 98 S HA 0.624 5.101 4.470 0.012 0.000 0.284 98 S C -1.027 173.759 174.600 0.310 0.000 1.128 98 S CA -0.618 57.718 58.200 0.227 0.000 0.970 98 S CB 1.170 64.444 63.200 0.123 0.000 1.039 98 S HN 0.594 nan 8.310 nan 0.000 0.485 99 L N 4.508 125.822 121.223 0.151 0.000 2.380 99 L HA 0.344 4.691 4.340 0.012 0.000 0.273 99 L C 0.142 176.988 176.870 -0.041 0.000 1.138 99 L CA -0.475 54.275 54.840 -0.150 0.000 0.832 99 L CB 0.566 42.514 42.059 -0.184 0.000 1.124 99 L HN 0.599 nan 8.230 nan 0.000 0.454 100 L N 3.312 124.508 121.223 -0.045 0.000 2.455 100 L HA -0.018 4.329 4.340 0.012 0.000 0.272 100 L C 0.721 177.594 176.870 0.004 0.000 1.174 100 L CA 0.036 54.886 54.840 0.016 0.000 0.869 100 L CB 0.325 42.405 42.059 0.036 0.000 1.130 100 L HN 0.578 nan 8.230 nan 0.000 0.474 101 D N 4.077 124.487 120.400 0.018 0.000 2.671 101 D HA 0.018 4.665 4.640 0.012 0.000 0.228 101 D C 1.326 177.638 176.300 0.021 0.000 1.102 101 D CA 0.202 54.215 54.000 0.021 0.000 1.044 101 D CB 0.303 41.119 40.800 0.027 0.000 1.113 101 D HN 0.478 nan 8.370 nan 0.000 0.480 102 L N 0.516 121.748 121.223 0.015 0.000 2.127 102 L HA -0.115 4.232 4.340 0.012 0.000 0.211 102 L C 2.224 179.140 176.870 0.077 0.000 1.089 102 L CA 1.295 56.143 54.840 0.013 0.000 0.757 102 L CB -0.238 41.823 42.059 0.004 0.000 0.899 102 L HN 0.339 nan 8.230 nan 0.000 0.434 103 G N -0.940 107.904 108.800 0.073 0.000 2.598 103 G HA2 -0.114 3.853 3.960 0.012 0.000 0.215 103 G HA3 -0.114 3.853 3.960 0.012 0.000 0.215 103 G C 0.655 175.591 174.900 0.060 0.000 1.131 103 G CA 0.212 45.358 45.100 0.076 0.000 0.785 103 G HN 0.293 nan 8.290 nan 0.000 0.539 107 N N 1.895 120.626 118.700 0.051 0.000 2.412 107 N HA 0.250 4.997 4.740 0.012 0.000 0.279 107 N C -0.430 175.110 175.510 0.050 0.000 1.287 107 N CA 0.578 53.662 53.050 0.057 0.000 0.948 107 N CB 0.413 38.929 38.487 0.048 0.000 1.255 107 N HN 0.526 nan 8.380 nan 0.000 0.485 108 T N 0.968 115.558 114.554 0.060 0.000 2.901 108 T HA 0.364 4.721 4.350 0.012 0.000 0.293 108 T C -2.112 172.627 174.700 0.064 0.000 1.084 108 T CA -1.679 60.457 62.100 0.060 0.000 1.008 108 T CB 1.804 70.715 68.868 0.072 0.000 1.170 108 T HN 0.066 nan 8.240 nan 0.000 0.509 109 P HA -0.134 nan 4.420 nan 0.000 0.217 109 P C 0.989 178.328 177.300 0.065 0.000 1.151 109 P CA 1.139 64.271 63.100 0.053 0.000 0.849 109 P CB -0.149 31.581 31.700 0.051 0.000 0.787 110 Y N 1.004 121.276 120.300 -0.046 0.000 2.092 110 Y HA -0.213 4.344 4.550 0.011 0.000 0.282 110 Y C 2.582 178.416 175.900 -0.111 0.000 1.126 110 Y CA 1.852 59.902 58.100 -0.083 0.000 1.111 110 Y CB -0.389 38.016 38.460 -0.093 0.000 0.987 110 Y HN -0.250 nan 8.280 nan 0.000 0.489 111 K N 0.972 121.323 120.400 -0.081 0.000 2.160 111 K HA -0.194 4.133 4.320 0.012 0.000 0.206 111 K C 1.010 177.505 176.600 -0.176 0.000 1.047 111 K CA 0.735 56.890 56.287 -0.220 0.000 0.930 111 K CB -0.130 32.350 32.500 -0.033 0.000 0.720 111 K HN 0.261 nan 8.250 nan 0.000 0.450 115 Y N 1.464 121.735 120.300 -0.048 0.000 2.286 115 Y HA -0.006 4.551 4.550 0.013 0.000 0.293 115 Y C 2.508 178.444 175.900 0.059 0.000 1.124 115 Y CA 0.911 59.038 58.100 0.045 0.000 1.178 115 Y CB 0.013 38.481 38.460 0.013 0.000 1.010 115 Y HN -0.023 nan 8.280 nan 0.000 0.536 116 K N 0.518 121.021 120.400 0.172 0.000 2.009 116 K HA -0.218 4.109 4.320 0.012 0.000 0.210 116 K C 1.990 178.677 176.600 0.146 0.000 1.049 116 K CA 1.539 57.899 56.287 0.121 0.000 0.929 116 K CB -0.651 31.882 32.500 0.056 0.000 0.714 116 K HN 0.478 nan 8.250 nan 0.000 0.440 117 Q N 0.421 120.302 119.800 0.135 0.000 2.050 117 Q HA -0.110 4.237 4.340 0.012 0.000 0.202 117 Q C 2.162 178.330 176.000 0.281 0.000 0.980 117 Q CA 0.963 56.889 55.803 0.204 0.000 0.840 117 Q CB -0.183 28.677 28.738 0.204 0.000 0.898 117 Q HN 0.225 nan 8.270 nan 0.000 0.424 118 L N 0.965 122.382 121.223 0.324 0.000 1.990 118 L HA -0.325 4.022 4.340 0.012 0.000 0.213 118 L C 2.535 179.480 176.870 0.125 0.000 1.072 118 L CA 2.223 57.180 54.840 0.196 0.000 0.755 118 L CB -0.647 41.579 42.059 0.279 0.000 0.889 118 L HN 0.445 nan 8.230 nan 0.000 0.432 119 Q N -0.924 118.977 119.800 0.168 0.000 2.096 119 Q HA -0.308 4.039 4.340 0.012 0.000 0.204 119 Q C 2.251 178.315 176.000 0.108 0.000 0.982 119 Q CA 2.339 58.213 55.803 0.117 0.000 0.850 119 Q CB -0.463 28.348 28.738 0.122 0.000 0.901 119 Q HN 0.522 nan 8.270 nan 0.000 0.422 120 F N 0.529 120.489 119.950 0.017 0.000 2.171 120 F HA -0.144 4.389 4.527 0.011 0.000 0.300 120 F C 1.754 177.561 175.800 0.011 0.000 1.090 120 F CA 1.296 59.292 58.000 -0.007 0.000 1.293 120 F CB 0.011 38.980 39.000 -0.053 0.000 1.013 120 F HN 0.081 nan 8.300 nan 0.000 0.486 121 I N 0.030 120.631 120.570 0.052 0.000 2.252 121 I HA -0.265 3.912 4.170 0.012 0.000 0.245 121 I C 2.647 178.655 176.117 -0.181 0.000 1.102 121 I CA 1.265 62.509 61.300 -0.093 0.000 1.385 121 I CB -0.548 37.430 38.000 -0.038 0.000 1.064 121 I HN 0.098 nan 8.210 nan 0.000 0.414 122 R N 1.313 121.744 120.500 -0.116 0.000 2.081 122 R HA -0.153 4.194 4.340 0.012 0.000 0.235 122 R C 2.108 178.326 176.300 -0.138 0.000 1.131 122 R CA 1.635 57.668 56.100 -0.112 0.000 0.960 122 R CB -0.168 30.097 30.300 -0.059 0.000 0.856 122 R HN 0.345 nan 8.270 nan 0.000 0.436 123 A N -0.113 122.611 122.820 -0.161 0.000 2.238 123 A HA 0.043 4.370 4.320 0.012 0.000 0.208 123 A C 0.803 178.245 177.584 -0.237 0.000 1.177 123 A CA 0.504 52.441 52.037 -0.167 0.000 0.804 123 A CB -0.003 18.918 19.000 -0.131 0.000 0.823 123 A HN 0.417 nan 8.150 nan 0.000 0.482 124 N N -0.823 117.683 118.700 -0.322 0.000 2.241 124 N HA 0.049 4.796 4.740 0.012 0.000 0.238 124 N C 0.660 175.961 175.510 -0.348 0.000 1.244 124 N CA 0.367 53.214 53.050 -0.339 0.000 0.880 124 N CB 0.685 38.906 38.487 -0.443 0.000 1.179 124 N HN 0.266 nan 8.380 nan 0.000 0.513 125 S N 1.576 117.116 115.700 -0.266 0.000 2.390 125 S HA -0.218 4.259 4.470 0.012 0.000 0.234 125 S C 1.230 175.694 174.600 -0.227 0.000 1.063 125 S CA 1.605 59.666 58.200 -0.233 0.000 1.108 125 S CB -0.166 62.941 63.200 -0.155 0.000 0.975 125 S HN 0.352 nan 8.310 nan 0.000 0.442 126 D N 0.820 121.115 120.400 -0.176 0.000 2.078 126 D HA -0.039 4.608 4.640 0.012 0.000 0.193 126 D C 2.020 178.233 176.300 -0.145 0.000 0.990 126 D CA 1.107 55.027 54.000 -0.132 0.000 0.827 126 D CB -0.359 40.387 40.800 -0.091 0.000 0.975 126 D HN 0.329 nan 8.370 nan 0.000 0.451 127 K N 0.074 120.384 120.400 -0.150 0.000 2.089 127 K HA -0.161 4.166 4.320 0.012 0.000 0.210 127 K C 2.215 178.688 176.600 -0.213 0.000 1.048 127 K CA 0.942 57.166 56.287 -0.104 0.000 0.926 127 K CB -0.194 32.320 32.500 0.023 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.448 128 I N 0.333 120.634 120.570 -0.449 0.000 2.113 128 I HA -0.297 3.880 4.170 0.012 0.000 0.238 128 I C 2.468 178.449 176.117 -0.226 0.000 1.070 128 I CA 1.272 62.288 61.300 -0.473 0.000 1.332 128 I CB -0.443 37.211 38.000 -0.577 0.000 1.044 128 I HN 0.188 nan 8.210 nan 0.000 0.402 129 A N -0.159 122.549 122.820 -0.187 0.000 1.908 129 A HA -0.281 4.046 4.320 0.012 0.000 0.218 129 A C 2.493 180.015 177.584 -0.104 0.000 1.181 129 A CA 2.418 54.379 52.037 -0.127 0.000 0.627 129 A CB -0.945 17.992 19.000 -0.106 0.000 0.818 129 A HN 0.435 nan 8.150 nan 0.000 0.445 130 S N -0.746 114.899 115.700 -0.093 0.000 2.359 130 S HA -0.197 4.280 4.470 0.012 0.000 0.224 130 S C 2.125 176.695 174.600 -0.050 0.000 1.035 130 S CA 1.790 59.953 58.200 -0.061 0.000 1.018 130 S CB -0.311 62.862 63.200 -0.044 0.000 0.876 130 S HN 0.567 nan 8.310 nan 0.000 0.448 131 K N 0.503 120.878 120.400 -0.042 0.000 2.057 131 K HA -0.014 4.313 4.320 0.012 0.000 0.206 131 K C 2.463 179.036 176.600 -0.046 0.000 1.050 131 K CA 1.482 57.763 56.287 -0.010 0.000 0.935 131 K CB -0.386 32.143 32.500 0.048 0.000 0.715 131 K HN 0.390 nan 8.250 nan 0.000 0.439 132 S N 1.379 117.025 115.700 -0.089 0.000 2.356 132 S HA -0.190 4.287 4.470 0.012 0.000 0.223 132 S C 1.613 176.096 174.600 -0.196 0.000 1.032 132 S CA 1.695 59.802 58.200 -0.155 0.000 1.005 132 S CB -0.410 62.683 63.200 -0.178 0.000 0.867 132 S HN 0.379 nan 8.310 nan 0.000 0.449 133 D N 1.342 121.653 120.400 -0.147 0.000 2.108 133 D HA -0.146 4.501 4.640 0.012 0.000 0.190 133 D C 1.943 178.181 176.300 -0.103 0.000 0.995 133 D CA 2.168 56.090 54.000 -0.130 0.000 0.834 133 D CB -0.627 40.123 40.800 -0.083 0.000 0.967 133 D HN 0.308 nan 8.370 nan 0.000 0.446 134 T N 0.314 114.830 114.554 -0.064 0.000 2.720 134 T HA -0.184 4.173 4.350 0.012 0.000 0.268 134 T C 1.840 176.525 174.700 -0.024 0.000 1.037 134 T CA 1.300 63.379 62.100 -0.035 0.000 1.144 134 T CB -0.536 68.322 68.868 -0.017 0.000 0.864 134 T HN 0.147 nan 8.240 nan 0.000 0.444 135 L N 1.443 122.648 121.223 -0.030 0.000 2.012 135 L HA -0.070 4.277 4.340 0.012 0.000 0.210 135 L C 2.501 179.415 176.870 0.073 0.000 1.073 135 L CA 1.892 56.743 54.840 0.020 0.000 0.748 135 L CB -0.611 41.461 42.059 0.022 0.000 0.891 135 L HN 0.099 nan 8.230 nan 0.000 0.431 136 R N -0.695 119.760 120.500 -0.075 0.000 2.070 136 R HA -0.192 4.155 4.340 0.012 0.000 0.233 136 R C 2.142 178.464 176.300 0.038 0.000 1.137 136 R CA 1.785 57.823 56.100 -0.103 0.000 0.945 136 R CB -0.309 29.718 30.300 -0.456 0.000 0.845 136 R HN 0.445 nan 8.270 nan 0.000 0.430 137 N N 0.820 119.512 118.700 -0.013 0.000 2.037 137 N HA -0.222 4.525 4.740 0.012 0.000 0.196 137 N C 1.799 177.331 175.510 0.036 0.000 1.034 137 N CA 1.706 54.764 53.050 0.012 0.000 0.861 137 N CB -0.506 37.980 38.487 -0.003 0.000 1.039 137 N HN 0.227 nan 8.380 nan 0.000 0.427 138 L N 0.252 121.496 121.223 0.034 0.000 1.970 138 L HA -0.165 4.182 4.340 0.012 0.000 0.212 138 L C 2.265 179.163 176.870 0.047 0.000 1.071 138 L CA 1.209 56.069 54.840 0.033 0.000 0.751 138 L CB -0.874 41.200 42.059 0.025 0.000 0.889 138 L HN 0.037 nan 8.230 nan 0.000 0.432 139 V N 0.428 120.394 119.914 0.087 0.000 2.278 139 V HA -0.341 3.786 4.120 0.012 0.000 0.251 139 V C 2.530 178.668 176.094 0.075 0.000 1.062 139 V CA 1.936 64.283 62.300 0.077 0.000 1.038 139 V CB -0.457 31.468 31.823 0.170 0.000 0.646 139 V HN 0.358 nan 8.190 nan 0.000 0.447 140 L N -0.795 120.499 121.223 0.119 0.000 2.046 140 L HA -0.241 4.106 4.340 0.012 0.000 0.208 140 L C 2.618 179.519 176.870 0.051 0.000 1.077 140 L CA 1.681 56.575 54.840 0.091 0.000 0.747 140 L CB -0.671 41.444 42.059 0.094 0.000 0.896 140 L HN 0.370 nan 8.230 nan 0.000 0.432 141 Q N -0.086 119.739 119.800 0.041 0.000 2.364 141 Q HA -0.087 4.260 4.340 0.012 0.000 0.209 141 Q C 1.303 177.314 176.000 0.018 0.000 0.977 141 Q CA 0.774 56.593 55.803 0.026 0.000 0.885 141 Q CB -0.009 28.741 28.738 0.021 0.000 0.941 141 Q HN 0.688 nan 8.270 nan 0.000 0.464 142 G N 1.089 109.898 108.800 0.016 0.000 2.132 142 G HA2 -0.244 3.723 3.960 0.012 0.000 0.228 142 G HA3 -0.244 3.723 3.960 0.012 0.000 0.228 142 G C -0.163 174.737 174.900 -0.001 0.000 1.000 142 G CA 0.176 45.279 45.100 0.004 0.000 0.693 142 G HN 0.205 nan 8.290 nan 0.000 0.515 146 G N 0.480 109.230 108.800 -0.084 0.000 2.148 146 G HA2 -0.318 3.649 3.960 0.012 0.000 0.254 146 G HA3 -0.318 3.649 3.960 0.012 0.000 0.254 146 G C 0.279 175.114 174.900 -0.108 0.000 0.981 146 G CA 1.159 46.219 45.100 -0.068 0.000 0.670 146 G HN 1.021 nan 8.290 nan 0.000 0.528 147 T N -2.814 111.627 114.554 -0.187 0.000 2.880 147 T HA 0.619 4.976 4.350 0.012 0.000 0.279 147 T C 1.045 175.608 174.700 -0.228 0.000 0.990 147 T CA -0.127 61.788 62.100 -0.307 0.000 0.938 147 T CB 1.558 70.162 68.868 -0.439 0.000 1.206 147 T HN 0.583 nan 8.240 nan 0.000 0.573 148 C N 1.789 120.922 119.300 -0.278 0.000 2.700 148 C HA 0.314 4.781 4.460 0.012 0.000 0.397 148 C C 1.150 175.860 174.990 -0.468 0.000 1.301 148 C CA -0.168 58.742 59.018 -0.179 0.000 2.219 148 C CB -0.637 27.125 27.740 0.037 0.000 2.699 148 C HN 0.934 nan 8.230 nan 0.000 0.669 149 N N 1.917 120.498 118.700 -0.197 0.000 2.807 149 N HA 0.145 4.892 4.740 0.012 0.000 0.259 149 N C 0.616 176.105 175.510 -0.035 0.000 1.149 149 N CA -0.132 52.823 53.050 -0.159 0.000 1.042 149 N CB -0.221 38.240 38.487 -0.044 0.000 1.367 149 N HN 0.463 nan 8.380 nan 0.000 0.516 150 F N 0.794 120.764 119.950 0.032 0.000 2.043 150 F HA -0.214 4.319 4.527 0.010 0.000 0.297 150 F C 2.635 178.447 175.800 0.020 0.000 1.121 150 F CA 0.878 58.907 58.000 0.048 0.000 1.199 150 F CB -1.174 37.835 39.000 0.014 0.000 0.968 150 F HN 0.371 nan 8.300 nan 0.000 0.478 151 S N 0.171 115.992 115.700 0.202 0.000 2.359 151 S HA -0.183 4.294 4.470 0.012 0.000 0.223 151 S C 2.204 176.845 174.600 0.068 0.000 1.039 151 S CA 1.264 59.534 58.200 0.117 0.000 1.042 151 S CB -0.580 62.671 63.200 0.085 0.000 0.915 151 S HN 0.337 nan 8.310 nan 0.000 0.439 152 L N 0.714 121.963 121.223 0.043 0.000 2.072 152 L HA -0.004 4.343 4.340 0.012 0.000 0.205 152 L C 2.253 179.096 176.870 -0.046 0.000 1.079 152 L CA 1.456 56.297 54.840 0.003 0.000 0.752 152 L CB -0.615 41.455 42.059 0.018 0.000 0.906 152 L HN 0.405 nan 8.230 nan 0.000 0.436 153 L N -0.068 121.150 121.223 -0.009 0.000 2.017 153 L HA -0.260 4.087 4.340 0.012 0.000 0.208 153 L C 2.543 179.420 176.870 0.012 0.000 1.073 153 L CA 1.494 56.309 54.840 -0.042 0.000 0.745 153 L CB -0.437 41.627 42.059 0.008 0.000 0.894 153 L HN 0.298 nan 8.230 nan 0.000 0.432 154 E N -0.404 119.794 120.200 -0.002 0.000 2.118 154 E HA -0.293 4.064 4.350 0.012 0.000 0.195 154 E C 2.002 178.723 176.600 0.202 0.000 0.992 154 E CA 1.400 57.795 56.400 -0.007 0.000 0.804 154 E CB -0.004 29.567 29.700 -0.215 0.000 0.741 154 E HN 0.391 nan 8.360 nan 0.000 0.458 155 E N 1.260 121.503 120.200 0.072 0.000 2.047 155 E HA -0.174 4.183 4.350 0.012 0.000 0.191 155 E C 1.640 178.208 176.600 -0.054 0.000 0.987 155 E CA 1.411 57.824 56.400 0.021 0.000 0.799 155 E CB 0.167 29.860 29.700 -0.011 0.000 0.752 155 E HN -0.064 nan 8.360 nan 0.000 0.449 156 K N -0.195 120.107 120.400 -0.164 0.000 2.262 156 K HA -0.034 4.293 4.320 0.012 0.000 0.200 156 K C 2.219 178.759 176.600 -0.100 0.000 1.049 156 K CA 1.008 57.090 56.287 -0.342 0.000 0.979 156 K CB -0.616 31.194 32.500 -1.150 0.000 0.773 156 K HN 0.464 nan 8.250 nan 0.000 0.474 157 Y N 0.919 121.160 120.300 -0.097 0.000 2.224 157 Y HA -0.069 4.485 4.550 0.007 0.000 0.289 157 Y C 1.795 177.896 175.900 0.335 0.000 1.146 157 Y CA 0.996 59.165 58.100 0.115 0.000 1.182 157 Y CB -0.509 37.976 38.460 0.042 0.000 0.983 157 Y HN -0.141 nan 8.280 nan 0.000 0.524 158 R N 0.358 120.551 120.500 -0.512 0.000 2.189 158 R HA -0.086 4.261 4.340 0.012 0.000 0.223 158 R C 0.381 176.670 176.300 -0.018 0.000 1.092 158 R CA 1.081 56.992 56.100 -0.314 0.000 0.989 158 R CB -0.306 29.728 30.300 -0.443 0.000 0.876 158 R HN 0.372 nan 8.270 nan 0.000 0.457 159 D N 0.380 120.810 120.400 0.051 0.000 2.346 159 D HA -0.062 4.585 4.640 0.012 0.000 0.248 159 D C 0.847 177.151 176.300 0.007 0.000 1.173 159 D CA 0.164 54.203 54.000 0.065 0.000 0.878 159 D CB -0.336 40.526 40.800 0.103 0.000 0.919 159 D HN 0.176 nan 8.370 nan 0.000 0.513 160 F N 0.797 120.666 119.950 -0.135 0.000 2.084 160 F HA -0.051 4.479 4.527 0.004 0.000 0.296 160 F C 2.158 177.733 175.800 -0.374 0.000 1.111 160 F CA 1.293 58.980 58.000 -0.522 0.000 1.224 160 F CB 0.007 39.006 39.000 -0.002 0.000 0.991 160 F HN 0.058 nan 8.300 nan 0.000 0.471 161 G N 1.023 109.582 108.800 -0.402 0.000 3.135 161 G HA2 0.082 4.049 3.960 0.012 0.000 0.208 161 G HA3 0.082 4.049 3.960 0.012 0.000 0.208 161 G C -0.130 174.566 174.900 -0.340 0.000 1.212 161 G CA 0.068 44.889 45.100 -0.466 0.000 0.928 161 G HN 0.288 nan 8.290 nan 0.000 0.500 162 K N 0.000 120.201 120.400 -0.332 0.000 2.780 162 K HA 0.000 4.327 4.320 0.012 0.000 0.191 162 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 162 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543