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 1gmm_1_A DATA FIRST_RESID 4 DATA SEQUENCE FSKIESEEYN SLKSSTIQTI GTSDGGSGIG YIESGDYLVF NKINFGNGAN DATA SEQUENCE SFKARVASGA DTPTNIQLRL GSPTGTLIGT LTVASTGGWN NYEEKSCSIT DATA SEQUENCE NTTGQHDLYL VFSGPVNIDY FIFDSN 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.855 175.800 0.092 0.000 0.967 4 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 4 F CB 0.000 38.776 39.000 -0.373 0.000 1.145 5 S N 0.556 116.277 115.700 0.035 0.000 2.383 5 S HA -0.038 4.430 4.470 -0.003 0.000 0.208 5 S C 0.889 175.483 174.600 -0.010 0.000 1.312 5 S CA 1.729 59.947 58.200 0.030 0.000 2.096 5 S CB -0.395 62.794 63.200 -0.017 0.000 0.747 5 S HN 0.753 nan 8.310 nan 0.000 0.362 6 K N 0.769 121.110 120.400 -0.100 0.000 2.213 6 K HA 0.547 4.865 4.320 -0.003 0.000 0.270 6 K C -1.347 175.094 176.600 -0.266 0.000 1.002 6 K CA -0.279 55.885 56.287 -0.205 0.000 0.868 6 K CB 0.527 32.863 32.500 -0.274 0.000 1.093 6 K HN 0.477 nan 8.250 nan 0.000 0.454 7 I N 3.741 124.032 120.570 -0.465 0.000 2.466 7 I HA 0.196 4.364 4.170 -0.003 0.000 0.289 7 I C -0.333 175.401 176.117 -0.639 0.000 1.026 7 I CA -0.987 59.956 61.300 -0.594 0.000 1.078 7 I CB 1.969 39.440 38.000 -0.882 0.000 1.249 7 I HN 0.499 nan 8.210 nan 0.000 0.429 8 E N 3.805 123.858 120.200 -0.244 0.000 2.259 8 E HA 0.092 4.440 4.350 -0.003 0.000 0.281 8 E C 0.977 177.658 176.600 0.134 0.000 1.037 8 E CA -0.031 56.349 56.400 -0.034 0.000 0.854 8 E CB 1.578 31.298 29.700 0.032 0.000 1.051 8 E HN 0.725 nan 8.360 nan 0.000 0.409 9 S N 2.798 118.656 115.700 0.263 0.000 2.447 9 S HA -0.174 4.294 4.470 -0.003 0.000 0.233 9 S C 1.305 176.286 174.600 0.636 0.000 1.006 9 S CA 0.953 59.553 58.200 0.667 0.000 0.957 9 S CB -0.063 63.534 63.200 0.661 0.000 0.773 9 S HN 0.572 nan 8.310 nan 0.000 0.507 10 E N 1.581 122.018 120.200 0.395 0.000 2.338 10 E HA -0.113 4.235 4.350 -0.003 0.000 0.197 10 E C 0.686 177.397 176.600 0.185 0.000 1.007 10 E CA 0.831 57.435 56.400 0.341 0.000 0.849 10 E CB -0.469 29.345 29.700 0.190 0.000 0.774 10 E HN 0.739 nan 8.360 nan 0.000 0.506 11 E N 0.987 121.301 120.200 0.191 0.000 2.311 11 E HA 0.079 4.427 4.350 -0.003 0.000 0.198 11 E C -0.546 176.043 176.600 -0.018 0.000 1.115 11 E CA -0.503 55.908 56.400 0.019 0.000 1.140 11 E CB -0.214 29.529 29.700 0.072 0.000 1.204 11 E HN 0.356 nan 8.360 nan 0.000 0.446 12 Y N -1.461 118.815 120.300 -0.041 0.000 2.459 12 Y HA 0.058 4.607 4.550 -0.003 0.000 0.349 12 Y C 0.675 176.422 175.900 -0.255 0.000 1.266 12 Y CA -0.210 57.586 58.100 -0.507 0.000 1.483 12 Y CB 0.226 38.325 38.460 -0.602 0.000 1.362 12 Y HN -0.181 nan 8.280 nan 0.000 0.628 13 N N -0.474 118.122 118.700 -0.173 0.000 2.415 13 N HA 0.103 4.841 4.740 -0.003 0.000 0.174 13 N C -0.254 175.277 175.510 0.035 0.000 1.048 13 N CA 0.737 53.733 53.050 -0.090 0.000 0.895 13 N CB 0.432 38.893 38.487 -0.044 0.000 1.036 13 N HN 0.625 nan 8.380 nan 0.000 0.449 14 S N -0.607 115.193 115.700 0.167 0.000 2.643 14 S HA 0.750 5.218 4.470 -0.003 0.000 0.270 14 S C -2.366 172.320 174.600 0.144 0.000 1.166 14 S CA -0.815 57.505 58.200 0.199 0.000 0.815 14 S CB 0.697 63.958 63.200 0.103 0.000 1.139 14 S HN 0.084 nan 8.310 nan 0.000 0.472 15 L N -0.530 120.722 121.223 0.048 0.000 2.940 15 L HA 0.729 5.067 4.340 -0.003 0.000 0.270 15 L C -1.595 175.151 176.870 -0.206 0.000 1.030 15 L CA -0.699 54.071 54.840 -0.117 0.000 0.928 15 L CB 1.437 43.248 42.059 -0.413 0.000 1.506 15 L HN 0.694 nan 8.230 nan 0.000 0.405 16 K N 1.118 121.224 120.400 -0.491 0.000 2.579 16 K HA 0.817 5.135 4.320 -0.003 0.000 0.250 16 K C -1.377 174.996 176.600 -0.379 0.000 0.952 16 K CA 0.022 55.987 56.287 -0.537 0.000 0.857 16 K CB 1.390 33.266 32.500 -1.041 0.000 1.123 16 K HN 1.035 nan 8.250 nan 0.000 0.433 17 S N 1.375 116.945 115.700 -0.217 0.000 2.683 17 S HA 0.134 4.602 4.470 -0.003 0.000 0.278 17 S C -0.621 173.920 174.600 -0.099 0.000 1.059 17 S CA -0.234 57.879 58.200 -0.146 0.000 0.847 17 S CB 0.857 63.969 63.200 -0.148 0.000 1.078 17 S HN 0.594 nan 8.310 nan 0.000 0.456 18 S N 0.722 116.380 115.700 -0.071 0.000 2.650 18 S HA 0.259 4.727 4.470 -0.003 0.000 0.240 18 S C 0.930 175.500 174.600 -0.049 0.000 1.007 18 S CA 0.688 58.855 58.200 -0.053 0.000 0.984 18 S CB 0.038 63.214 63.200 -0.040 0.000 0.910 18 S HN 1.147 nan 8.310 nan 0.000 0.509 19 T N -1.462 113.062 114.554 -0.051 0.000 3.048 19 T HA 0.424 4.772 4.350 -0.003 0.000 0.254 19 T C 0.522 175.205 174.700 -0.029 0.000 0.942 19 T CA -0.314 61.767 62.100 -0.033 0.000 0.931 19 T CB -0.643 68.227 68.868 0.004 0.000 1.220 19 T HN 0.291 nan 8.240 nan 0.000 0.503 20 I N 2.611 123.152 120.570 -0.049 0.000 2.948 20 I HA 0.033 4.201 4.170 -0.003 0.000 0.303 20 I C 0.154 176.245 176.117 -0.044 0.000 1.224 20 I CA 0.835 62.106 61.300 -0.048 0.000 1.442 20 I CB 0.276 38.199 38.000 -0.129 0.000 1.328 20 I HN 0.433 nan 8.210 nan 0.000 0.578 21 Q N 3.551 123.350 119.800 -0.002 0.000 2.462 21 Q HA 0.362 4.700 4.340 -0.003 0.000 0.285 21 Q C -1.109 174.927 176.000 0.060 0.000 1.035 21 Q CA -0.885 54.907 55.803 -0.018 0.000 0.799 21 Q CB 2.311 30.958 28.738 -0.152 0.000 1.452 21 Q HN 0.500 nan 8.270 nan 0.000 0.404 22 T N 2.467 117.062 114.554 0.069 0.000 2.794 22 T HA 0.474 4.822 4.350 -0.003 0.000 0.296 22 T C 0.183 174.937 174.700 0.089 0.000 0.949 22 T CA -0.168 61.995 62.100 0.105 0.000 1.101 22 T CB -0.181 68.750 68.868 0.105 0.000 0.905 22 T HN 0.404 nan 8.240 nan 0.000 0.516 23 I N -0.249 120.391 120.570 0.117 0.000 3.023 23 I HA 0.915 5.083 4.170 -0.003 0.000 0.312 23 I C 0.437 176.612 176.117 0.097 0.000 1.056 23 I CA -1.549 59.823 61.300 0.121 0.000 1.033 23 I CB 1.627 39.733 38.000 0.176 0.000 1.233 23 I HN 0.587 nan 8.210 nan 0.000 0.462 24 G N 1.157 110.010 108.800 0.089 0.000 2.356 24 G HA2 0.541 4.499 3.960 -0.003 0.000 0.298 24 G HA3 0.541 4.499 3.960 -0.003 0.000 0.298 24 G C -0.223 174.711 174.900 0.056 0.000 1.145 24 G CA -0.199 44.935 45.100 0.057 0.000 0.850 24 G HN 0.900 nan 8.290 nan 0.000 0.487 25 T N -0.856 113.676 114.554 -0.036 0.000 2.938 25 T HA 0.636 4.984 4.350 -0.003 0.000 0.285 25 T C 0.665 175.251 174.700 -0.190 0.000 1.028 25 T CA -0.629 61.340 62.100 -0.219 0.000 1.005 25 T CB 1.332 69.892 68.868 -0.513 0.000 1.157 25 T HN 0.390 nan 8.240 nan 0.000 0.550 26 S N 1.181 116.709 115.700 -0.287 0.000 2.559 26 S HA 0.161 4.629 4.470 -0.003 0.000 0.282 26 S C 0.020 174.570 174.600 -0.084 0.000 1.336 26 S CA 0.166 58.312 58.200 -0.091 0.000 1.037 26 S CB -0.421 62.774 63.200 -0.008 0.000 0.853 26 S HN 0.901 nan 8.310 nan 0.000 0.523 27 D N 0.559 120.944 120.400 -0.024 0.000 2.746 27 D HA -0.157 4.481 4.640 -0.003 0.000 0.236 27 D C 0.900 177.190 176.300 -0.017 0.000 1.129 27 D CA 1.072 55.063 54.000 -0.015 0.000 0.691 27 D CB -1.686 39.107 40.800 -0.012 0.000 1.077 27 D HN 1.135 nan 8.370 nan 0.000 0.432 28 G N -1.039 107.753 108.800 -0.013 0.000 2.186 28 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.266 28 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.266 28 G C 0.837 175.728 174.900 -0.014 0.000 0.982 28 G CA 1.089 46.184 45.100 -0.008 0.000 0.670 28 G HN 0.908 nan 8.290 nan 0.000 0.533 29 G N -0.875 107.906 108.800 -0.032 0.000 2.621 29 G HA2 0.588 4.546 3.960 -0.003 0.000 0.271 29 G HA3 0.588 4.546 3.960 -0.003 0.000 0.271 29 G C 0.177 175.064 174.900 -0.021 0.000 1.236 29 G CA 0.859 45.942 45.100 -0.028 0.000 0.958 29 G HN 1.191 nan 8.290 nan 0.000 0.512 30 S N -2.261 113.439 115.700 0.001 0.000 2.671 30 S HA 0.896 5.364 4.470 -0.003 0.000 0.299 30 S C 0.057 174.687 174.600 0.049 0.000 1.116 30 S CA 0.292 58.509 58.200 0.029 0.000 0.912 30 S CB 1.637 64.863 63.200 0.043 0.000 1.130 30 S HN 1.703 nan 8.310 nan 0.000 0.501 31 G N 0.999 109.853 108.800 0.091 0.000 2.490 31 G HA2 0.439 4.397 3.960 -0.003 0.000 0.308 31 G HA3 0.439 4.397 3.960 -0.003 0.000 0.308 31 G C -2.086 172.915 174.900 0.169 0.000 1.286 31 G CA -0.572 44.611 45.100 0.137 0.000 0.825 31 G HN 0.618 nan 8.290 nan 0.000 0.479 32 I N 1.119 121.800 120.570 0.186 0.000 2.433 32 I HA 0.720 4.888 4.170 -0.003 0.000 0.292 32 I C 0.736 176.911 176.117 0.097 0.000 1.001 32 I CA -0.249 61.135 61.300 0.140 0.000 1.119 32 I CB 0.840 38.916 38.000 0.126 0.000 1.289 32 I HN 0.882 nan 8.210 nan 0.000 0.438 33 G N 3.597 112.450 108.800 0.089 0.000 2.921 33 G HA2 0.506 4.464 3.960 -0.003 0.000 0.291 33 G HA3 0.506 4.464 3.960 -0.003 0.000 0.291 33 G C -1.215 173.733 174.900 0.079 0.000 1.370 33 G CA -0.557 44.574 45.100 0.051 0.000 0.847 33 G HN 0.451 nan 8.290 nan 0.000 0.532 34 Y N -1.422 118.770 120.300 -0.180 0.000 3.168 34 Y HA -0.180 4.368 4.550 -0.003 0.000 0.207 34 Y C 0.714 176.506 175.900 -0.181 0.000 1.280 34 Y CA 0.207 58.191 58.100 -0.192 0.000 1.235 34 Y CB -1.855 36.515 38.460 -0.151 0.000 1.370 34 Y HN 0.342 nan 8.280 nan 0.000 0.537 35 I N 0.781 121.261 120.570 -0.150 0.000 2.440 35 I HA 0.279 4.447 4.170 -0.003 0.000 0.294 35 I C 0.480 176.532 176.117 -0.109 0.000 0.995 35 I CA -0.284 60.901 61.300 -0.192 0.000 1.306 35 I CB 1.412 39.165 38.000 -0.410 0.000 1.407 35 I HN 0.207 nan 8.210 nan 0.000 0.501 36 E N 3.106 123.272 120.200 -0.058 0.000 2.312 36 E HA 0.280 4.628 4.350 -0.003 0.000 0.267 36 E C -0.740 175.888 176.600 0.047 0.000 0.894 36 E CA -0.828 55.569 56.400 -0.005 0.000 0.773 36 E CB 2.044 31.739 29.700 -0.009 0.000 1.241 36 E HN 0.680 nan 8.360 nan 0.000 0.432 37 S N 0.528 116.268 115.700 0.068 0.000 2.702 37 S HA 0.142 4.610 4.470 -0.003 0.000 0.314 37 S C 1.088 175.744 174.600 0.093 0.000 1.244 37 S CA 0.424 58.682 58.200 0.096 0.000 1.058 37 S CB 0.252 63.495 63.200 0.072 0.000 0.783 37 S HN 0.964 nan 8.310 nan 0.000 0.503 38 G N 2.468 111.349 108.800 0.134 0.000 2.279 38 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.223 38 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.223 38 G C -0.245 174.747 174.900 0.153 0.000 1.015 38 G CA -0.020 45.158 45.100 0.130 0.000 0.621 38 G HN 0.767 nan 8.290 nan 0.000 0.506 39 D N 0.546 121.027 120.400 0.134 0.000 2.378 39 D HA 0.550 5.188 4.640 -0.003 0.000 0.238 39 D C 0.317 176.817 176.300 0.332 0.000 1.180 39 D CA 1.201 55.248 54.000 0.079 0.000 0.895 39 D CB 0.399 41.211 40.800 0.020 0.000 1.192 39 D HN 0.754 nan 8.370 nan 0.000 0.438 40 Y N -2.065 118.388 120.300 0.254 0.000 2.592 40 Y HA 0.570 5.118 4.550 -0.004 0.000 0.334 40 Y C -1.914 174.109 175.900 0.205 0.000 1.136 40 Y CA -1.287 56.999 58.100 0.309 0.000 1.042 40 Y CB 0.516 39.112 38.460 0.226 0.000 1.325 40 Y HN 0.195 nan 8.280 nan 0.000 0.457 41 L N 3.024 124.571 121.223 0.540 0.000 2.334 41 L HA 0.855 5.193 4.340 -0.003 0.000 0.273 41 L C -0.927 176.021 176.870 0.130 0.000 1.013 41 L CA -1.465 53.517 54.840 0.237 0.000 0.816 41 L CB 2.101 44.361 42.059 0.335 0.000 1.278 41 L HN 0.596 nan 8.230 nan 0.000 0.431 42 V N 2.157 121.966 119.914 -0.176 0.000 2.487 42 V HA 0.426 4.544 4.120 -0.003 0.000 0.298 42 V C -0.932 174.888 176.094 -0.457 0.000 1.028 42 V CA -0.403 61.680 62.300 -0.363 0.000 0.860 42 V CB 1.601 33.191 31.823 -0.388 0.000 0.991 42 V HN 0.397 nan 8.190 nan 0.000 0.427 43 F N 2.628 122.579 119.950 0.001 0.000 2.434 43 F HA 0.436 4.961 4.527 -0.004 0.000 0.367 43 F C 0.744 176.585 175.800 0.069 0.000 1.093 43 F CA -0.636 57.437 58.000 0.121 0.000 1.085 43 F CB 0.681 39.845 39.000 0.273 0.000 1.322 43 F HN 0.457 nan 8.300 nan 0.000 0.452 44 N N 3.537 122.318 118.700 0.136 0.000 2.454 44 N HA 0.052 4.790 4.740 -0.003 0.000 0.254 44 N C -0.190 175.405 175.510 0.142 0.000 1.228 44 N CA -0.144 52.974 53.050 0.114 0.000 0.900 44 N CB 0.331 38.859 38.487 0.068 0.000 1.089 44 N HN 0.474 nan 8.380 nan 0.000 0.449 45 K N 0.850 121.331 120.400 0.134 0.000 3.777 45 K HA -0.199 4.119 4.320 -0.003 0.000 0.276 45 K C -0.684 175.981 176.600 0.109 0.000 0.877 45 K CA 0.331 56.687 56.287 0.114 0.000 0.724 45 K CB -1.211 31.332 32.500 0.072 0.000 1.589 45 K HN 0.437 nan 8.250 nan 0.000 0.444 46 I N 1.321 121.978 120.570 0.144 0.000 2.441 46 I HA 0.064 4.233 4.170 -0.003 0.000 0.287 46 I C 0.853 176.967 176.117 -0.005 0.000 1.049 46 I CA -0.210 61.103 61.300 0.022 0.000 1.381 46 I CB 0.977 38.934 38.000 -0.072 0.000 1.409 46 I HN 0.229 nan 8.210 nan 0.000 0.523 47 N N 5.938 124.588 118.700 -0.084 0.000 2.546 47 N HA 0.201 4.939 4.740 -0.003 0.000 0.238 47 N C 0.246 175.721 175.510 -0.059 0.000 0.984 47 N CA -0.331 52.722 53.050 0.006 0.000 0.935 47 N CB 0.607 39.102 38.487 0.014 0.000 1.122 47 N HN 0.253 nan 8.380 nan 0.000 0.510 48 F N 1.901 121.857 119.950 0.010 0.000 2.802 48 F HA 0.160 4.685 4.527 -0.003 0.000 0.300 48 F C 2.094 177.901 175.800 0.012 0.000 1.168 48 F CA 0.503 58.492 58.000 -0.018 0.000 1.433 48 F CB -0.516 38.442 39.000 -0.069 0.000 1.115 48 F HN 0.608 nan 8.300 nan 0.000 0.582 49 G N 1.166 110.068 108.800 0.171 0.000 2.622 49 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.307 49 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.307 49 G C 1.254 176.216 174.900 0.103 0.000 1.226 49 G CA 0.645 45.809 45.100 0.105 0.000 0.997 49 G HN 0.288 nan 8.290 nan 0.000 0.551 50 N N 3.017 121.765 118.700 0.080 0.000 2.453 50 N HA 0.228 4.966 4.740 -0.003 0.000 0.183 50 N C 1.141 176.695 175.510 0.074 0.000 1.041 50 N CA 2.010 55.099 53.050 0.065 0.000 0.900 50 N CB 0.051 38.568 38.487 0.051 0.000 0.961 50 N HN 1.791 nan 8.380 nan 0.000 0.443 51 G N -1.072 107.792 108.800 0.107 0.000 2.321 51 G HA2 0.426 4.384 3.960 -0.003 0.000 0.339 51 G HA3 0.426 4.384 3.960 -0.003 0.000 0.339 51 G C -2.023 172.964 174.900 0.146 0.000 1.518 51 G CA -0.315 44.849 45.100 0.107 0.000 0.994 51 G HN 0.318 nan 8.290 nan 0.000 0.668 52 A N -0.183 122.729 122.820 0.154 0.000 2.517 52 A HA 0.825 5.143 4.320 -0.003 0.000 0.297 52 A C 0.190 177.875 177.584 0.169 0.000 1.050 52 A CA 0.042 52.211 52.037 0.219 0.000 0.694 52 A CB 1.048 20.277 19.000 0.382 0.000 1.277 52 A HN 1.686 nan 8.150 nan 0.000 0.400 53 N N 0.255 119.062 118.700 0.177 0.000 2.194 53 N HA 0.228 4.966 4.740 -0.003 0.000 0.231 53 N C -0.152 175.463 175.510 0.175 0.000 1.247 53 N CA 0.117 53.249 53.050 0.136 0.000 0.884 53 N CB 0.994 39.532 38.487 0.084 0.000 1.146 53 N HN 0.433 nan 8.380 nan 0.000 0.516 54 S N 0.335 116.189 115.700 0.257 0.000 2.549 54 S HA 0.597 5.065 4.470 -0.003 0.000 0.280 54 S C -2.020 172.801 174.600 0.367 0.000 1.109 54 S CA -0.651 57.698 58.200 0.249 0.000 0.905 54 S CB 1.427 64.723 63.200 0.160 0.000 1.081 54 S HN 0.274 nan 8.310 nan 0.000 0.477 55 F N 3.659 123.658 119.950 0.081 0.000 2.539 55 F HA 0.706 5.230 4.527 -0.004 0.000 0.318 55 F C -0.723 175.031 175.800 -0.078 0.000 1.135 55 F CA -0.490 57.457 58.000 -0.088 0.000 0.915 55 F CB 1.427 40.369 39.000 -0.096 0.000 1.176 55 F HN 0.626 nan 8.300 nan 0.000 0.440 56 K N 5.010 124.986 120.400 -0.707 0.000 2.443 56 K HA 0.878 5.196 4.320 -0.003 0.000 0.252 56 K C -1.934 174.236 176.600 -0.716 0.000 0.933 56 K CA -0.735 55.239 56.287 -0.522 0.000 0.792 56 K CB 1.773 34.149 32.500 -0.206 0.000 1.185 56 K HN 0.784 nan 8.250 nan 0.000 0.425 57 A N 3.691 126.196 122.820 -0.526 0.000 2.422 57 A HA 0.501 4.819 4.320 -0.003 0.000 0.302 57 A C -1.298 176.144 177.584 -0.236 0.000 1.041 57 A CA -0.837 50.985 52.037 -0.358 0.000 0.708 57 A CB 1.396 20.229 19.000 -0.278 0.000 1.257 57 A HN 0.830 nan 8.150 nan 0.000 0.414 58 R N 1.628 121.895 120.500 -0.389 0.000 2.205 58 R HA 0.524 4.862 4.340 -0.003 0.000 0.342 58 R C -0.640 175.622 176.300 -0.064 0.000 1.058 58 R CA -0.084 55.806 56.100 -0.350 0.000 0.904 58 R CB 0.207 29.999 30.300 -0.846 0.000 1.089 58 R HN 0.816 nan 8.270 nan 0.000 0.471 59 V N 0.543 120.486 119.914 0.048 0.000 3.102 59 V HA 0.984 5.102 4.120 -0.003 0.000 0.312 59 V C -0.873 175.155 176.094 -0.110 0.000 1.135 59 V CA -1.066 61.285 62.300 0.085 0.000 1.022 59 V CB 1.912 33.770 31.823 0.058 0.000 1.056 59 V HN 0.772 nan 8.190 nan 0.000 0.436 60 A N 1.201 123.830 122.820 -0.319 0.000 2.449 60 A HA 0.932 5.250 4.320 -0.003 0.000 0.302 60 A C -0.524 176.850 177.584 -0.350 0.000 1.048 60 A CA -0.168 51.528 52.037 -0.570 0.000 0.708 60 A CB 1.892 20.091 19.000 -1.335 0.000 1.274 60 A HN 1.802 nan 8.150 nan 0.000 0.410 61 S N 0.521 115.931 115.700 -0.484 0.000 2.603 61 S HA 0.576 5.044 4.470 -0.003 0.000 0.274 61 S C 0.183 174.116 174.600 -1.111 0.000 1.168 61 S CA 0.280 58.027 58.200 -0.754 0.000 0.963 61 S CB 1.144 64.106 63.200 -0.397 0.000 1.078 61 S HN 1.774 nan 8.310 nan 0.000 0.477 62 G N 2.319 109.763 108.800 -2.260 0.000 3.774 62 G HA2 0.555 4.513 3.960 -0.003 0.000 0.287 62 G HA3 0.555 4.513 3.960 -0.003 0.000 0.287 62 G C 0.434 174.809 174.900 -0.875 0.000 1.030 62 G CA 0.234 44.390 45.100 -1.573 0.000 0.824 62 G HN 1.023 nan 8.290 nan 0.000 0.518 63 A N 0.903 123.308 122.820 -0.692 0.000 2.366 63 A HA 0.444 4.762 4.320 -0.003 0.000 0.249 63 A C 1.321 178.860 177.584 -0.075 0.000 1.084 63 A CA 0.263 52.254 52.037 -0.077 0.000 0.794 63 A CB 0.524 19.556 19.000 0.052 0.000 1.034 63 A HN 0.266 nan 8.150 nan 0.000 0.491 64 D N -0.496 119.910 120.400 0.009 0.000 2.340 64 D HA 0.065 4.703 4.640 -0.003 0.000 0.220 64 D C 0.349 176.643 176.300 -0.011 0.000 1.039 64 D CA 0.891 54.886 54.000 -0.009 0.000 0.866 64 D CB 0.005 40.814 40.800 0.014 0.000 0.913 64 D HN 0.355 nan 8.370 nan 0.000 0.523 65 T N 0.252 114.804 114.554 -0.004 0.000 2.894 65 T HA 0.418 4.766 4.350 -0.003 0.000 0.309 65 T C -3.031 171.668 174.700 -0.002 0.000 1.208 65 T CA -1.705 60.395 62.100 0.000 0.000 1.016 65 T CB 2.161 71.040 68.868 0.018 0.000 1.192 65 T HN -0.237 nan 8.240 nan 0.000 0.491 66 P HA 0.329 nan 4.420 nan 0.000 0.272 66 P C -0.813 176.505 177.300 0.031 0.000 1.223 66 P CA -0.102 62.998 63.100 0.001 0.000 0.784 66 P CB 0.550 32.249 31.700 -0.002 0.000 0.923 67 T N 2.351 116.933 114.554 0.047 0.000 2.841 67 T HA 0.341 4.689 4.350 -0.003 0.000 0.283 67 T C -0.189 174.562 174.700 0.086 0.000 1.000 67 T CA -0.507 61.646 62.100 0.088 0.000 0.977 67 T CB 0.725 69.676 68.868 0.138 0.000 0.979 67 T HN 0.311 nan 8.240 nan 0.000 0.446 68 N N 2.005 120.753 118.700 0.080 0.000 2.405 68 N HA 0.526 5.264 4.740 -0.003 0.000 0.299 68 N C -0.846 174.673 175.510 0.015 0.000 1.075 68 N CA -0.555 52.519 53.050 0.041 0.000 0.884 68 N CB 1.598 40.091 38.487 0.011 0.000 1.194 68 N HN 0.513 nan 8.380 nan 0.000 0.491 69 I N 1.945 122.484 120.570 -0.051 0.000 2.405 69 I HA 0.172 4.340 4.170 -0.003 0.000 0.280 69 I C 0.114 176.078 176.117 -0.256 0.000 1.027 69 I CA -0.511 60.649 61.300 -0.232 0.000 1.161 69 I CB 0.975 38.867 38.000 -0.181 0.000 1.300 69 I HN 0.168 nan 8.210 nan 0.000 0.463 70 Q N 6.195 125.839 119.800 -0.260 0.000 2.293 70 Q HA 0.502 4.840 4.340 -0.003 0.000 0.251 70 Q C -0.885 174.954 176.000 -0.268 0.000 0.930 70 Q CA -0.332 55.343 55.803 -0.213 0.000 0.893 70 Q CB 2.000 30.652 28.738 -0.144 0.000 1.215 70 Q HN 0.558 nan 8.270 nan 0.000 0.425 71 L N 3.403 124.471 121.223 -0.257 0.000 2.294 71 L HA 0.527 4.865 4.340 -0.003 0.000 0.283 71 L C -0.183 176.595 176.870 -0.154 0.000 1.015 71 L CA -0.375 54.315 54.840 -0.251 0.000 0.831 71 L CB 0.899 42.746 42.059 -0.352 0.000 1.217 71 L HN 0.432 nan 8.230 nan 0.000 0.420 72 R N 3.316 123.762 120.500 -0.090 0.000 2.803 72 R HA 0.786 5.124 4.340 -0.003 0.000 0.276 72 R C -1.111 175.178 176.300 -0.018 0.000 0.978 72 R CA -0.862 55.183 56.100 -0.092 0.000 0.939 72 R CB 2.613 32.831 30.300 -0.137 0.000 1.179 72 R HN 0.460 nan 8.270 nan 0.000 0.472 73 L N 0.654 121.829 121.223 -0.081 0.000 2.334 73 L HA 0.464 4.802 4.340 -0.003 0.000 0.273 73 L C 1.153 178.012 176.870 -0.019 0.000 1.013 73 L CA -0.100 54.730 54.840 -0.016 0.000 0.816 73 L CB 1.834 43.783 42.059 -0.183 0.000 1.278 73 L HN 0.992 nan 8.230 nan 0.000 0.431 74 G N 2.108 110.982 108.800 0.125 0.000 2.990 74 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.225 74 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.225 74 G C 0.195 175.006 174.900 -0.148 0.000 1.304 74 G CA 0.456 45.596 45.100 0.066 0.000 0.816 74 G HN 0.965 nan 8.290 nan 0.000 0.528 75 S N -0.684 114.668 115.700 -0.579 0.000 2.625 75 S HA 0.729 5.197 4.470 -0.003 0.000 0.271 75 S C -2.417 171.424 174.600 -1.265 0.000 1.161 75 S CA -0.218 57.366 58.200 -1.026 0.000 0.820 75 S CB 1.960 64.901 63.200 -0.433 0.000 1.137 75 S HN 0.028 nan 8.310 nan 0.000 0.470 76 P HA -0.020 nan 4.420 nan 0.000 0.221 76 P C 1.023 178.096 177.300 -0.378 0.000 1.145 76 P CA 1.707 64.372 63.100 -0.725 0.000 0.795 76 P CB -0.162 31.220 31.700 -0.530 0.000 0.775 77 T N -6.007 108.354 114.554 -0.322 0.000 3.084 77 T HA 0.364 4.712 4.350 -0.003 0.000 0.270 77 T C 1.065 175.651 174.700 -0.190 0.000 1.008 77 T CA -0.215 61.769 62.100 -0.193 0.000 0.900 77 T CB -0.392 68.398 68.868 -0.130 0.000 1.084 77 T HN -0.019 nan 8.240 nan 0.000 0.538 78 G N 1.336 109.981 108.800 -0.260 0.000 2.661 78 G HA2 0.298 4.256 3.960 -0.003 0.000 0.272 78 G HA3 0.298 4.256 3.960 -0.003 0.000 0.272 78 G C 0.098 174.906 174.900 -0.153 0.000 1.296 78 G CA -0.184 44.795 45.100 -0.201 0.000 0.998 78 G HN 0.359 nan 8.290 nan 0.000 0.553 79 T N -0.006 114.468 114.554 -0.134 0.000 2.866 79 T HA 0.042 4.390 4.350 -0.003 0.000 0.293 79 T C 0.494 175.110 174.700 -0.140 0.000 1.005 79 T CA -0.193 61.829 62.100 -0.129 0.000 1.162 79 T CB -0.338 68.448 68.868 -0.137 0.000 0.968 79 T HN 0.324 nan 8.240 nan 0.000 0.530 80 L N 7.928 129.077 121.223 -0.122 0.000 2.295 80 L HA 0.336 4.674 4.340 -0.003 0.000 0.288 80 L C 1.413 178.209 176.870 -0.124 0.000 1.079 80 L CA -0.365 54.403 54.840 -0.121 0.000 0.830 80 L CB 0.427 42.426 42.059 -0.099 0.000 1.200 80 L HN 0.814 nan 8.230 nan 0.000 0.438 81 I N 1.021 121.504 120.570 -0.145 0.000 3.860 81 I HA 0.451 4.619 4.170 -0.003 0.000 0.319 81 I C 0.615 176.668 176.117 -0.107 0.000 1.279 81 I CA 0.021 61.235 61.300 -0.143 0.000 1.220 81 I CB 0.297 38.177 38.000 -0.200 0.000 1.027 81 I HN 0.564 nan 8.210 nan 0.000 0.428 82 G N 0.274 109.004 108.800 -0.117 0.000 2.338 82 G HA2 0.461 4.419 3.960 -0.003 0.000 0.295 82 G HA3 0.461 4.419 3.960 -0.003 0.000 0.295 82 G C -1.353 173.467 174.900 -0.132 0.000 1.461 82 G CA -0.453 44.587 45.100 -0.100 0.000 0.817 82 G HN -0.041 nan 8.290 nan 0.000 0.556 83 T N 0.591 115.089 114.554 -0.094 0.000 3.011 83 T HA 0.477 4.825 4.350 -0.003 0.000 0.303 83 T C -1.108 173.568 174.700 -0.040 0.000 0.997 83 T CA -0.401 61.643 62.100 -0.092 0.000 1.007 83 T CB 1.593 70.423 68.868 -0.063 0.000 1.017 83 T HN 0.738 nan 8.240 nan 0.000 0.443 84 L N 3.817 125.023 121.223 -0.028 0.000 2.257 84 L HA 0.568 4.906 4.340 -0.003 0.000 0.290 84 L C -0.016 176.881 176.870 0.045 0.000 1.044 84 L CA 0.240 55.117 54.840 0.062 0.000 0.810 84 L CB 0.902 43.077 42.059 0.194 0.000 1.193 84 L HN 0.581 nan 8.230 nan 0.000 0.425 85 T N 4.838 119.414 114.554 0.038 0.000 2.771 85 T HA 0.424 4.772 4.350 -0.003 0.000 0.291 85 T C -0.318 174.401 174.700 0.031 0.000 0.954 85 T CA -0.274 61.843 62.100 0.029 0.000 1.045 85 T CB 0.896 69.773 68.868 0.016 0.000 0.917 85 T HN 0.349 nan 8.240 nan 0.000 0.484 86 V N 3.727 123.662 119.914 0.035 0.000 2.293 86 V HA 0.567 4.685 4.120 -0.003 0.000 0.275 86 V C 0.624 176.709 176.094 -0.015 0.000 1.021 86 V CA -1.010 61.300 62.300 0.017 0.000 0.815 86 V CB 0.539 32.385 31.823 0.040 0.000 1.025 86 V HN 1.079 nan 8.190 nan 0.000 0.448 87 A N 3.729 126.530 122.820 -0.032 0.000 2.313 87 A HA 0.575 4.893 4.320 -0.003 0.000 0.261 87 A C 0.796 178.322 177.584 -0.096 0.000 1.090 87 A CA 0.008 52.013 52.037 -0.052 0.000 0.807 87 A CB 0.547 19.520 19.000 -0.045 0.000 1.055 87 A HN 0.860 nan 8.150 nan 0.000 0.492 88 S N -0.554 115.072 115.700 -0.124 0.000 2.558 88 S HA 0.165 4.633 4.470 -0.003 0.000 0.291 88 S C 1.185 175.675 174.600 -0.183 0.000 1.306 88 S CA 0.540 58.622 58.200 -0.196 0.000 1.056 88 S CB 0.054 63.139 63.200 -0.192 0.000 0.836 88 S HN 1.361 nan 8.310 nan 0.000 0.504 89 T N 1.115 115.525 114.554 -0.241 0.000 3.129 89 T HA 0.476 4.824 4.350 -0.003 0.000 0.267 89 T C 1.289 175.868 174.700 -0.202 0.000 1.018 89 T CA 0.369 62.352 62.100 -0.196 0.000 0.903 89 T CB -0.140 68.603 68.868 -0.207 0.000 1.067 89 T HN 1.642 nan 8.240 nan 0.000 0.549 90 G N -0.204 108.457 108.800 -0.231 0.000 2.176 90 G HA2 0.199 4.157 3.960 -0.003 0.000 0.253 90 G HA3 0.199 4.157 3.960 -0.003 0.000 0.253 90 G C 0.453 175.205 174.900 -0.246 0.000 0.979 90 G CA -0.403 44.576 45.100 -0.201 0.000 0.641 90 G HN 1.667 nan 8.290 nan 0.000 0.530 91 G N -2.761 105.816 108.800 -0.372 0.000 2.377 91 G HA2 0.407 4.365 3.960 -0.003 0.000 0.297 91 G HA3 0.407 4.365 3.960 -0.003 0.000 0.297 91 G C 0.026 174.624 174.900 -0.503 0.000 1.547 91 G CA 0.123 44.986 45.100 -0.396 0.000 0.833 91 G HN 0.433 nan 8.290 nan 0.000 0.583 92 W N -0.060 121.155 121.300 -0.143 0.000 2.699 92 W HA 0.145 4.803 4.660 -0.003 0.000 0.249 92 W C 1.579 177.957 176.519 -0.236 0.000 1.280 92 W CA 0.365 57.595 57.345 -0.193 0.000 1.345 92 W CB 0.272 29.649 29.460 -0.138 0.000 1.128 92 W HN 0.491 nan 8.180 nan 0.000 0.642 93 N N -0.283 118.413 118.700 -0.006 0.000 2.235 93 N HA 0.023 4.761 4.740 -0.003 0.000 0.231 93 N C -0.547 174.974 175.510 0.018 0.000 1.177 93 N CA -0.105 52.990 53.050 0.075 0.000 0.874 93 N CB 0.033 38.623 38.487 0.173 0.000 1.097 93 N HN -0.127 nan 8.380 nan 0.000 0.518 94 N N 1.060 119.655 118.700 -0.175 0.000 2.918 94 N HA 0.114 4.852 4.740 -0.003 0.000 0.247 94 N C -1.228 174.166 175.510 -0.193 0.000 1.117 94 N CA -0.140 52.839 53.050 -0.118 0.000 1.005 94 N CB -0.065 38.335 38.487 -0.146 0.000 1.297 94 N HN 0.182 nan 8.380 nan 0.000 0.513 95 Y N 1.014 121.295 120.300 -0.031 0.000 2.309 95 Y HA 0.223 4.771 4.550 -0.003 0.000 0.327 95 Y C 1.079 176.946 175.900 -0.054 0.000 1.172 95 Y CA -0.323 57.750 58.100 -0.046 0.000 1.280 95 Y CB 0.886 39.320 38.460 -0.045 0.000 1.234 95 Y HN 0.370 nan 8.280 nan 0.000 0.512 96 E N 0.347 120.582 120.200 0.059 0.000 2.412 96 E HA 0.425 4.773 4.350 -0.003 0.000 0.279 96 E C -1.693 174.897 176.600 -0.016 0.000 0.984 96 E CA -1.244 55.164 56.400 0.015 0.000 0.788 96 E CB 1.616 31.307 29.700 -0.015 0.000 1.277 96 E HN 0.505 nan 8.360 nan 0.000 0.455 97 E N 1.275 121.461 120.200 -0.023 0.000 2.167 97 E HA 0.270 4.618 4.350 -0.003 0.000 0.284 97 E C -0.896 175.678 176.600 -0.043 0.000 1.016 97 E CA -0.407 55.964 56.400 -0.049 0.000 0.817 97 E CB 1.343 31.028 29.700 -0.025 0.000 1.080 97 E HN 0.205 nan 8.360 nan 0.000 0.397 98 K N 1.531 121.897 120.400 -0.058 0.000 2.316 98 K HA 0.411 4.729 4.320 -0.003 0.000 0.251 98 K C -0.603 175.969 176.600 -0.046 0.000 0.934 98 K CA -0.626 55.641 56.287 -0.033 0.000 0.802 98 K CB 1.919 34.411 32.500 -0.012 0.000 1.171 98 K HN 0.529 nan 8.250 nan 0.000 0.426 99 S N 0.018 115.712 115.700 -0.010 0.000 2.671 99 S HA 0.799 5.267 4.470 -0.003 0.000 0.299 99 S C -0.498 174.146 174.600 0.073 0.000 1.116 99 S CA -0.808 57.399 58.200 0.012 0.000 0.912 99 S CB 1.285 64.486 63.200 0.001 0.000 1.130 99 S HN 0.894 nan 8.310 nan 0.000 0.501 100 C N -0.095 119.282 119.300 0.129 0.000 3.285 100 C HA 0.891 5.349 4.460 -0.003 0.000 0.325 100 C C -0.012 175.063 174.990 0.142 0.000 1.304 100 C CA -0.345 58.746 59.018 0.122 0.000 1.319 100 C CB 0.779 28.595 27.740 0.126 0.000 1.640 100 C HN 1.275 nan 8.230 nan 0.000 0.477 101 S N 1.336 117.094 115.700 0.098 0.000 2.652 101 S HA 0.834 5.302 4.470 -0.003 0.000 0.270 101 S C -0.282 174.372 174.600 0.091 0.000 1.243 101 S CA -0.289 57.970 58.200 0.098 0.000 0.999 101 S CB 0.870 64.107 63.200 0.062 0.000 0.973 101 S HN 1.757 nan 8.310 nan 0.000 0.544 102 I N -1.986 118.640 120.570 0.094 0.000 2.969 102 I HA 0.595 4.763 4.170 -0.003 0.000 0.307 102 I C -0.060 176.064 176.117 0.011 0.000 1.149 102 I CA -1.107 60.223 61.300 0.051 0.000 1.008 102 I CB 1.954 40.017 38.000 0.105 0.000 1.232 102 I HN 0.760 nan 8.210 nan 0.000 0.435 103 T N 0.446 114.975 114.554 -0.042 0.000 2.940 103 T HA 0.069 4.417 4.350 -0.003 0.000 0.309 103 T C 0.250 174.905 174.700 -0.075 0.000 1.056 103 T CA -0.155 61.909 62.100 -0.060 0.000 1.137 103 T CB 0.142 68.954 68.868 -0.093 0.000 0.976 103 T HN 0.750 nan 8.240 nan 0.000 0.547 104 N N 2.702 121.373 118.700 -0.050 0.000 2.386 104 N HA 0.055 4.794 4.740 -0.003 0.000 0.273 104 N C -0.655 174.787 175.510 -0.114 0.000 1.331 104 N CA 0.447 53.470 53.050 -0.046 0.000 0.891 104 N CB 0.058 38.534 38.487 -0.019 0.000 1.139 104 N HN 0.707 nan 8.380 nan 0.000 0.487 105 T N 2.545 116.994 114.554 -0.176 0.000 2.823 105 T HA 0.547 4.895 4.350 -0.003 0.000 0.279 105 T C -0.062 174.514 174.700 -0.207 0.000 0.998 105 T CA -0.736 61.148 62.100 -0.360 0.000 0.994 105 T CB 1.205 69.576 68.868 -0.829 0.000 0.960 105 T HN 0.613 nan 8.240 nan 0.000 0.448 106 T N -0.496 114.003 114.554 -0.091 0.000 2.887 106 T HA 0.858 5.206 4.350 -0.003 0.000 0.292 106 T C 0.427 175.241 174.700 0.190 0.000 1.087 106 T CA -0.061 62.088 62.100 0.081 0.000 1.009 106 T CB 1.522 70.425 68.868 0.058 0.000 1.203 106 T HN 1.234 nan 8.240 nan 0.000 0.518 107 G N 0.472 109.370 108.800 0.164 0.000 2.698 107 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.233 107 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.233 107 G C -0.564 174.413 174.900 0.128 0.000 1.352 107 G CA -0.017 45.130 45.100 0.078 0.000 0.879 107 G HN 1.062 nan 8.290 nan 0.000 0.567 108 Q N 0.115 119.861 119.800 -0.090 0.000 2.241 108 Q HA 0.618 4.956 4.340 -0.003 0.000 0.254 108 Q C -0.377 175.457 176.000 -0.276 0.000 0.917 108 Q CA -0.690 55.093 55.803 -0.033 0.000 0.919 108 Q CB 0.617 29.337 28.738 -0.030 0.000 1.237 108 Q HN 0.712 nan 8.270 nan 0.000 0.434 109 H N 1.764 120.969 119.070 0.224 0.000 3.037 109 H HA 0.237 4.792 4.556 -0.002 0.000 0.355 109 H C -1.371 174.093 175.328 0.226 0.000 1.263 109 H CA -0.837 55.326 56.048 0.192 0.000 1.129 109 H CB 1.808 31.663 29.762 0.155 0.000 1.861 109 H HN 0.655 nan 8.280 nan 0.000 0.546 110 D N 1.954 122.560 120.400 0.344 0.000 2.280 110 D HA 0.167 4.805 4.640 -0.003 0.000 0.243 110 D C -0.160 176.361 176.300 0.368 0.000 1.129 110 D CA -0.493 53.688 54.000 0.301 0.000 0.848 110 D CB 1.824 42.803 40.800 0.299 0.000 1.107 110 D HN 0.132 nan 8.370 nan 0.000 0.471 111 L N 3.806 125.220 121.223 0.318 0.000 2.289 111 L HA 0.341 4.679 4.340 -0.003 0.000 0.285 111 L C -1.527 175.476 176.870 0.221 0.000 1.049 111 L CA -0.362 54.685 54.840 0.346 0.000 0.804 111 L CB 0.480 42.779 42.059 0.399 0.000 1.195 111 L HN 0.186 nan 8.230 nan 0.000 0.428 112 Y N 5.204 125.574 120.300 0.117 0.000 2.364 112 Y HA 0.581 5.129 4.550 -0.003 0.000 0.340 112 Y C -0.598 175.291 175.900 -0.018 0.000 0.975 112 Y CA -0.762 57.364 58.100 0.044 0.000 1.089 112 Y CB 1.736 40.109 38.460 -0.144 0.000 1.192 112 Y HN 0.380 nan 8.280 nan 0.000 0.454 113 L N 4.778 126.086 121.223 0.141 0.000 2.294 113 L HA 0.596 4.934 4.340 -0.003 0.000 0.283 113 L C -1.005 175.738 176.870 -0.211 0.000 1.015 113 L CA -0.979 53.776 54.840 -0.142 0.000 0.831 113 L CB 1.163 43.130 42.059 -0.153 0.000 1.217 113 L HN 0.312 nan 8.230 nan 0.000 0.420 114 V N 3.305 123.045 119.914 -0.290 0.000 2.398 114 V HA 0.429 4.547 4.120 -0.003 0.000 0.286 114 V C -0.238 175.667 176.094 -0.316 0.000 1.026 114 V CA -0.402 61.830 62.300 -0.114 0.000 0.868 114 V CB 1.327 33.148 31.823 -0.002 0.000 0.982 114 V HN 0.346 nan 8.190 nan 0.000 0.443 115 F N 2.139 122.159 119.950 0.117 0.000 2.422 115 F HA 0.393 4.919 4.527 -0.003 0.000 0.333 115 F C 1.418 177.258 175.800 0.066 0.000 1.095 115 F CA -0.493 57.557 58.000 0.083 0.000 1.038 115 F CB 1.968 41.019 39.000 0.085 0.000 1.156 115 F HN 0.536 nan 8.300 nan 0.000 0.483 116 S N 0.005 115.834 115.700 0.215 0.000 2.548 116 S HA 0.587 5.055 4.470 -0.003 0.000 0.215 116 S C 0.560 175.243 174.600 0.137 0.000 0.976 116 S CA 0.290 58.572 58.200 0.137 0.000 0.908 116 S CB -0.244 63.007 63.200 0.085 0.000 0.781 116 S HN 1.031 nan 8.310 nan 0.000 0.519 117 G N 1.239 110.148 108.800 0.181 0.000 2.341 117 G HA2 0.448 4.406 3.960 -0.003 0.000 0.299 117 G HA3 0.448 4.406 3.960 -0.003 0.000 0.299 117 G C -3.556 171.419 174.900 0.125 0.000 1.274 117 G CA -0.851 44.326 45.100 0.130 0.000 0.853 117 G HN 0.055 nan 8.290 nan 0.000 0.493 118 P HA 0.485 nan 4.420 nan 0.000 0.275 118 P C -0.638 176.802 177.300 0.233 0.000 1.227 118 P CA -0.028 63.128 63.100 0.093 0.000 0.781 118 P CB 2.020 33.758 31.700 0.064 0.000 0.906 119 V N 2.623 122.654 119.914 0.195 0.000 3.174 119 V HA 0.317 4.435 4.120 -0.003 0.000 0.280 119 V C -1.860 174.330 176.094 0.159 0.000 1.554 119 V CA -0.758 61.696 62.300 0.257 0.000 1.016 119 V CB 2.388 34.333 31.823 0.202 0.000 1.197 119 V HN 0.451 nan 8.190 nan 0.000 0.453 120 N N 3.737 122.553 118.700 0.193 0.000 2.399 120 N HA 0.684 5.422 4.740 -0.003 0.000 0.295 120 N C -1.022 174.626 175.510 0.231 0.000 1.048 120 N CA -0.164 52.995 53.050 0.182 0.000 0.886 120 N CB 2.305 40.921 38.487 0.214 0.000 1.185 120 N HN 0.816 nan 8.380 nan 0.000 0.487 121 I N 0.958 121.686 120.570 0.262 0.000 2.499 121 I HA 0.212 4.380 4.170 -0.003 0.000 0.288 121 I C 0.223 176.486 176.117 0.243 0.000 1.048 121 I CA -0.461 61.007 61.300 0.281 0.000 1.062 121 I CB 1.755 39.956 38.000 0.335 0.000 1.238 121 I HN 0.395 nan 8.210 nan 0.000 0.426 122 D N 5.964 126.437 120.400 0.122 0.000 2.232 122 D HA 0.013 4.651 4.640 -0.003 0.000 0.220 122 D C -0.663 175.683 176.300 0.076 0.000 0.982 122 D CA 1.734 55.728 54.000 -0.010 0.000 0.892 122 D CB 0.359 40.992 40.800 -0.277 0.000 1.040 122 D HN 0.476 nan 8.370 nan 0.000 0.463 123 Y N -1.592 118.738 120.300 0.049 0.000 2.689 123 Y HA 0.519 5.067 4.550 -0.003 0.000 0.333 123 Y C -1.524 174.346 175.900 -0.049 0.000 1.208 123 Y CA -2.066 55.978 58.100 -0.092 0.000 1.055 123 Y CB 0.392 38.747 38.460 -0.174 0.000 1.304 123 Y HN -0.113 nan 8.280 nan 0.000 0.455 124 F N -0.233 119.795 119.950 0.130 0.000 2.626 124 F HA 0.927 5.453 4.527 -0.001 0.000 0.311 124 F C -1.689 173.989 175.800 -0.202 0.000 1.088 124 F CA -1.866 56.018 58.000 -0.194 0.000 0.949 124 F CB 1.734 40.514 39.000 -0.365 0.000 1.322 124 F HN 0.460 nan 8.300 nan 0.000 0.461 125 I N 1.569 122.031 120.570 -0.180 0.000 2.686 125 I HA 0.450 4.618 4.170 -0.003 0.000 0.295 125 I C -1.621 174.363 176.117 -0.222 0.000 1.114 125 I CA -0.663 60.551 61.300 -0.143 0.000 1.038 125 I CB 2.495 40.450 38.000 -0.076 0.000 1.238 125 I HN 0.474 nan 8.210 nan 0.000 0.420 126 F N 3.161 123.196 119.950 0.141 0.000 2.444 126 F HA 0.510 5.034 4.527 -0.005 0.000 0.342 126 F C -0.075 175.800 175.800 0.125 0.000 1.121 126 F CA -0.337 57.783 58.000 0.200 0.000 0.997 126 F CB 1.316 40.448 39.000 0.219 0.000 1.130 126 F HN 0.340 nan 8.300 nan 0.000 0.454 127 D N 0.117 120.705 120.400 0.314 0.000 2.614 127 D HA 0.475 5.113 4.640 -0.003 0.000 0.264 127 D C -1.125 175.288 176.300 0.188 0.000 1.092 127 D CA -0.714 53.403 54.000 0.195 0.000 1.071 127 D CB 1.983 42.854 40.800 0.117 0.000 1.443 127 D HN 0.164 nan 8.370 nan 0.000 0.528 128 S N 0.578 116.356 115.700 0.128 0.000 2.399 128 S HA 0.369 4.837 4.470 -0.003 0.000 0.215 128 S C -0.104 174.543 174.600 0.078 0.000 1.456 128 S CA -0.722 57.542 58.200 0.106 0.000 1.199 128 S CB -0.006 63.249 63.200 0.091 0.000 1.063 128 S HN 0.243 nan 8.310 nan 0.000 0.476 129 N N 0.000 118.747 118.700 0.078 0.000 1.763 129 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 129 N CA 0.000 53.085 53.050 0.058 0.000 0.885 129 N CB 0.000 38.522 38.487 0.058 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667