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 1s28_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAXKNSFDRL IDGLAKDYGX PGFPEKKHEH EVYCFEFKEV SIRIYQDKFK DATA SEQUENCE WVYFLSDIGV IDNLDSNACQ SLLRLNEFNL RTPFFTVGLN EKKDGVVHTR DATA SEQUENCE IPLLNLDNVE XRRVFEALLN LSGEVKKTFG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 5 N N 1.002 119.763 118.700 0.103 0.000 2.137 5 N HA -0.141 4.599 4.740 0.000 0.000 0.190 5 N C 1.485 177.033 175.510 0.063 0.000 1.017 5 N CA 1.722 54.813 53.050 0.068 0.000 0.859 5 N CB -0.345 38.169 38.487 0.045 0.000 1.002 5 N HN 0.315 nan 8.380 nan 0.000 0.428 6 S N 0.331 116.082 115.700 0.084 0.000 2.345 6 S HA -0.091 4.379 4.470 0.000 0.000 0.220 6 S C 1.745 176.405 174.600 0.100 0.000 1.031 6 S CA 0.564 58.809 58.200 0.075 0.000 0.996 6 S CB -0.446 62.800 63.200 0.078 0.000 0.882 6 S HN 0.297 nan 8.310 nan 0.000 0.445 7 F N 2.667 122.620 119.950 0.004 0.000 2.161 7 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 7 F C 1.869 177.636 175.800 -0.055 0.000 1.089 7 F CA 1.934 59.930 58.000 -0.006 0.000 1.282 7 F CB -0.662 38.369 39.000 0.051 0.000 1.010 7 F HN 0.237 nan 8.300 nan 0.000 0.485 8 D N 0.103 120.461 120.400 -0.070 0.000 2.084 8 D HA -0.162 4.478 4.640 0.000 0.000 0.194 8 D C 2.440 178.611 176.300 -0.215 0.000 0.990 8 D CA 1.359 55.243 54.000 -0.192 0.000 0.826 8 D CB -0.457 40.312 40.800 -0.051 0.000 0.971 8 D HN 0.314 nan 8.370 nan 0.000 0.453 9 R N 0.146 120.575 120.500 -0.119 0.000 2.103 9 R HA -0.166 4.174 4.340 0.000 0.000 0.242 9 R C 2.297 178.499 176.300 -0.163 0.000 1.142 9 R CA 0.646 56.681 56.100 -0.108 0.000 0.960 9 R CB -0.613 29.652 30.300 -0.058 0.000 0.858 9 R HN 0.178 nan 8.270 nan 0.000 0.439 10 L N 1.363 122.464 121.223 -0.204 0.000 1.944 10 L HA -0.228 4.112 4.340 0.000 0.000 0.218 10 L C 2.093 178.750 176.870 -0.356 0.000 1.075 10 L CA 1.864 56.552 54.840 -0.252 0.000 0.767 10 L CB -0.715 41.197 42.059 -0.245 0.000 0.890 10 L HN 0.033 nan 8.230 nan 0.000 0.434 11 I N 0.261 120.514 120.570 -0.528 0.000 2.068 11 I HA -0.369 3.801 4.170 0.000 0.000 0.238 11 I C 2.487 178.453 176.117 -0.253 0.000 1.046 11 I CA 2.061 63.064 61.300 -0.495 0.000 1.306 11 I CB -1.795 35.711 38.000 -0.825 0.000 1.023 11 I HN 0.500 nan 8.210 nan 0.000 0.399 12 D N 0.823 121.092 120.400 -0.219 0.000 2.154 12 D HA -0.198 4.442 4.640 0.000 0.000 0.190 12 D C 2.205 178.457 176.300 -0.080 0.000 1.003 12 D CA 2.099 56.032 54.000 -0.112 0.000 0.849 12 D CB -0.544 40.199 40.800 -0.095 0.000 0.942 12 D HN 0.385 nan 8.370 nan 0.000 0.446 13 G N -0.023 108.709 108.800 -0.114 0.000 2.446 13 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 13 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 13 G C 1.882 176.735 174.900 -0.079 0.000 1.168 13 G CA 1.046 46.092 45.100 -0.090 0.000 0.771 13 G HN 0.384 nan 8.290 nan 0.000 0.551 14 L N 1.085 122.197 121.223 -0.186 0.000 2.141 14 L HA 0.112 4.452 4.340 0.000 0.000 0.209 14 L C 3.254 180.215 176.870 0.151 0.000 1.094 14 L CA 1.219 55.916 54.840 -0.238 0.000 0.763 14 L CB -0.435 41.069 42.059 -0.925 0.000 0.908 14 L HN 0.250 nan 8.230 nan 0.000 0.437 15 A N 0.039 122.964 122.820 0.175 0.000 1.877 15 A HA -0.220 4.101 4.320 0.000 0.000 0.216 15 A C 2.371 180.042 177.584 0.146 0.000 1.186 15 A CA 1.680 53.839 52.037 0.203 0.000 0.620 15 A CB -0.407 18.651 19.000 0.096 0.000 0.822 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 K N -0.611 119.838 120.400 0.081 0.000 2.209 16 K HA -0.129 4.191 4.320 0.000 0.000 0.204 16 K C 0.373 177.002 176.600 0.048 0.000 1.048 16 K CA 1.407 57.723 56.287 0.049 0.000 0.940 16 K CB -0.095 32.415 32.500 0.017 0.000 0.729 16 K HN 0.467 nan 8.250 nan 0.000 0.451 17 D N -1.568 118.891 120.400 0.098 0.000 2.398 17 D HA 0.029 4.669 4.640 0.000 0.000 0.210 17 D C 0.114 176.306 176.300 -0.180 0.000 1.094 17 D CA 0.399 54.387 54.000 -0.020 0.000 0.839 17 D CB 0.484 41.273 40.800 -0.018 0.000 0.963 17 D HN 0.198 nan 8.370 nan 0.000 0.506 18 Y N 0.013 120.350 120.300 0.062 0.000 2.825 18 Y HA 0.392 4.942 4.550 -0.000 0.000 0.259 18 Y C 1.233 177.220 175.900 0.144 0.000 1.113 18 Y CA -0.397 57.779 58.100 0.125 0.000 1.241 18 Y CB 0.779 39.358 38.460 0.199 0.000 1.331 18 Y HN -0.035 nan 8.280 nan 0.000 0.570 22 G N -0.414 107.882 108.800 -0.840 0.000 2.434 22 G HA2 0.636 4.596 3.960 0.000 0.000 0.330 22 G HA3 0.636 4.596 3.960 0.000 0.000 0.330 22 G C -1.169 173.176 174.900 -0.926 0.000 1.155 22 G CA -0.589 44.075 45.100 -0.727 0.000 0.917 22 G HN 0.269 nan 8.290 nan 0.000 0.493 23 F N 1.059 120.902 119.950 -0.179 0.000 2.449 23 F HA 0.324 4.851 4.527 0.000 0.000 0.344 23 F C -1.840 173.864 175.800 -0.161 0.000 1.180 23 F CA -1.556 56.306 58.000 -0.231 0.000 1.209 23 F CB 0.781 39.638 39.000 -0.238 0.000 1.440 23 F HN 0.172 nan 8.300 nan 0.000 0.526 24 P HA 0.053 nan 4.420 nan 0.000 0.271 24 P C -0.261 177.042 177.300 0.005 0.000 1.233 24 P CA -0.298 62.792 63.100 -0.017 0.000 0.795 24 P CB 0.698 32.379 31.700 -0.031 0.000 0.936 25 E N 0.007 120.213 120.200 0.009 0.000 2.318 25 E HA 0.208 4.558 4.350 0.000 0.000 0.265 25 E C -0.495 176.116 176.600 0.020 0.000 1.069 25 E CA -0.893 55.511 56.400 0.008 0.000 0.893 25 E CB 0.344 30.041 29.700 -0.004 0.000 1.076 25 E HN 0.116 nan 8.360 nan 0.000 0.414 26 K N 2.355 122.765 120.400 0.017 0.000 2.253 26 K HA -0.082 4.238 4.320 0.000 0.000 0.273 26 K C 0.641 177.236 176.600 -0.008 0.000 1.118 26 K CA 0.449 56.753 56.287 0.028 0.000 1.100 26 K CB -0.078 32.428 32.500 0.011 0.000 0.932 26 K HN 0.404 nan 8.250 nan 0.000 0.433 27 K N 2.443 122.835 120.400 -0.014 0.000 2.017 27 K HA -0.011 4.309 4.320 0.000 0.000 0.207 27 K C 0.167 176.614 176.600 -0.254 0.000 1.035 27 K CA 0.459 56.642 56.287 -0.174 0.000 0.947 27 K CB 0.143 32.462 32.500 -0.300 0.000 0.749 27 K HN 0.604 nan 8.250 nan 0.000 0.443 28 H N 1.140 120.183 119.070 -0.044 0.000 2.603 28 H HA 0.041 4.597 4.556 0.000 0.000 0.370 28 H C -0.280 174.986 175.328 -0.103 0.000 1.225 28 H CA 0.019 56.006 56.048 -0.102 0.000 1.410 28 H CB 0.835 30.486 29.762 -0.185 0.000 1.495 28 H HN 0.349 nan 8.280 nan 0.000 0.602 29 E N 0.143 120.331 120.200 -0.019 0.000 2.349 29 E HA 0.004 4.354 4.350 0.000 0.000 0.265 29 E C -0.165 176.357 176.600 -0.130 0.000 1.064 29 E CA -0.345 55.955 56.400 -0.167 0.000 0.886 29 E CB 0.399 29.906 29.700 -0.321 0.000 1.036 29 E HN 0.673 nan 8.360 nan 0.000 0.413 30 H N -0.152 118.882 119.070 -0.061 0.000 3.882 30 H HA -0.192 4.364 4.556 0.000 0.000 0.165 30 H C -0.158 175.071 175.328 -0.165 0.000 0.896 30 H CA 1.256 57.212 56.048 -0.154 0.000 1.243 30 H CB -1.339 28.343 29.762 -0.133 0.000 0.958 30 H HN 0.712 nan 8.280 nan 0.000 0.400 31 E N 1.046 121.254 120.200 0.014 0.000 2.392 31 E HA 0.276 4.626 4.350 0.000 0.000 0.264 31 E C 1.379 177.966 176.600 -0.021 0.000 1.024 31 E CA 0.646 57.060 56.400 0.023 0.000 0.903 31 E CB 0.916 30.682 29.700 0.109 0.000 0.963 31 E HN 0.208 nan 8.360 nan 0.000 0.432 32 V N 2.845 122.726 119.914 -0.056 0.000 3.408 32 V HA 0.342 4.462 4.120 0.000 0.000 0.263 32 V C -0.532 175.552 176.094 -0.017 0.000 1.503 32 V CA -0.004 62.196 62.300 -0.168 0.000 1.046 32 V CB -0.063 31.490 31.823 -0.451 0.000 0.851 32 V HN 0.667 nan 8.190 nan 0.000 0.435 33 Y N -0.348 120.014 120.300 0.104 0.000 2.534 33 Y HA 0.726 5.276 4.550 0.000 0.000 0.345 33 Y C -0.825 175.126 175.900 0.086 0.000 1.031 33 Y CA -0.853 57.320 58.100 0.120 0.000 1.022 33 Y CB 2.226 40.926 38.460 0.400 0.000 1.292 33 Y HN 0.125 nan 8.280 nan 0.000 0.459 34 C N 3.868 123.155 119.300 -0.023 0.000 2.716 34 C HA 0.694 5.154 4.460 0.000 0.000 0.366 34 C C -1.872 172.832 174.990 -0.477 0.000 1.073 34 C CA -0.819 58.082 59.018 -0.194 0.000 1.260 34 C CB -0.489 27.103 27.740 -0.246 0.000 1.755 34 C HN 0.680 nan 8.230 nan 0.000 0.475 35 F N 3.695 123.578 119.950 -0.112 0.000 2.507 35 F HA 0.567 5.094 4.527 0.000 0.000 0.325 35 F C 0.075 175.704 175.800 -0.286 0.000 1.116 35 F CA -0.453 57.397 58.000 -0.250 0.000 0.930 35 F CB 1.513 40.413 39.000 -0.166 0.000 1.146 35 F HN 0.605 nan 8.300 nan 0.000 0.447 36 E N 3.282 123.279 120.200 -0.339 0.000 2.145 36 E HA 0.428 4.778 4.350 0.000 0.000 0.270 36 E C -1.675 174.734 176.600 -0.319 0.000 0.906 36 E CA -0.587 55.697 56.400 -0.193 0.000 0.761 36 E CB 0.753 30.355 29.700 -0.164 0.000 1.116 36 E HN 0.454 nan 8.360 nan 0.000 0.408 37 F N 4.768 124.730 119.950 0.020 0.000 2.329 37 F HA 0.307 4.835 4.527 0.000 0.000 0.362 37 F C 1.100 176.937 175.800 0.062 0.000 1.113 37 F CA -0.589 57.436 58.000 0.041 0.000 1.212 37 F CB 0.927 39.966 39.000 0.065 0.000 1.509 37 F HN 0.496 nan 8.300 nan 0.000 0.546 38 K N 1.070 121.540 120.400 0.117 0.000 2.152 38 K HA -0.185 4.135 4.320 0.000 0.000 0.206 38 K C 1.650 178.328 176.600 0.129 0.000 1.048 38 K CA 1.462 57.806 56.287 0.096 0.000 0.933 38 K CB 0.040 32.561 32.500 0.035 0.000 0.721 38 K HN 0.599 nan 8.250 nan 0.000 0.447 39 E N 0.237 120.542 120.200 0.176 0.000 2.097 39 E HA -0.180 4.170 4.350 0.000 0.000 0.196 39 E C 1.440 178.151 176.600 0.184 0.000 1.000 39 E CA 1.789 58.297 56.400 0.180 0.000 0.804 39 E CB 0.019 29.863 29.700 0.241 0.000 0.740 39 E HN 0.239 nan 8.360 nan 0.000 0.454 40 V N -2.082 117.972 119.914 0.234 0.000 3.271 40 V HA 0.191 4.311 4.120 0.000 0.000 0.327 40 V C 0.310 176.461 176.094 0.095 0.000 1.389 40 V CA -0.141 62.258 62.300 0.165 0.000 1.156 40 V CB 0.146 32.085 31.823 0.194 0.000 1.103 40 V HN 0.061 nan 8.190 nan 0.000 0.453 41 S N 0.426 116.194 115.700 0.113 0.000 3.521 41 S HA -0.195 4.275 4.470 0.000 0.000 0.362 41 S C 0.062 174.720 174.600 0.096 0.000 1.044 41 S CA 1.191 59.444 58.200 0.090 0.000 1.091 41 S CB -1.860 61.373 63.200 0.055 0.000 0.908 41 S HN 0.753 nan 8.310 nan 0.000 0.473 42 I N 0.591 121.250 120.570 0.148 0.000 2.509 42 I HA 0.495 4.665 4.170 0.000 0.000 0.293 42 I C 0.404 176.711 176.117 0.316 0.000 1.020 42 I CA -0.673 60.734 61.300 0.178 0.000 1.088 42 I CB 1.872 39.893 38.000 0.035 0.000 1.267 42 I HN 0.022 nan 8.210 nan 0.000 0.430 43 R N 5.678 126.361 120.500 0.304 0.000 2.637 43 R HA 0.653 4.993 4.340 0.000 0.000 0.291 43 R C -1.220 175.251 176.300 0.285 0.000 0.963 43 R CA -0.875 55.361 56.100 0.226 0.000 0.901 43 R CB 2.242 32.588 30.300 0.077 0.000 1.160 43 R HN 0.393 nan 8.270 nan 0.000 0.457 44 I N 3.913 124.619 120.570 0.226 0.000 2.389 44 I HA 0.307 4.477 4.170 0.000 0.000 0.288 44 I C -0.671 175.590 176.117 0.240 0.000 0.999 44 I CA -0.816 60.645 61.300 0.269 0.000 1.129 44 I CB 0.771 38.977 38.000 0.343 0.000 1.288 44 I HN 0.524 nan 8.210 nan 0.000 0.444 45 Y N 3.684 124.157 120.300 0.288 0.000 2.528 45 Y HA 0.561 5.111 4.550 0.000 0.000 0.335 45 Y C 0.413 176.487 175.900 0.289 0.000 1.093 45 Y CA -0.829 57.428 58.100 0.262 0.000 1.134 45 Y CB 1.431 39.916 38.460 0.041 0.000 1.253 45 Y HN 0.468 nan 8.280 nan 0.000 0.478 46 Q N 1.953 121.967 119.800 0.355 0.000 2.290 46 Q HA 0.262 4.602 4.340 0.000 0.000 0.269 46 Q C -1.467 174.583 176.000 0.083 0.000 1.016 46 Q CA -0.814 55.072 55.803 0.138 0.000 0.754 46 Q CB 1.460 30.081 28.738 -0.195 0.000 1.247 46 Q HN 0.756 nan 8.270 nan 0.000 0.451 47 D N 1.844 122.396 120.400 0.253 0.000 2.346 47 D HA -0.077 4.563 4.640 0.000 0.000 0.236 47 D C 0.708 176.935 176.300 -0.122 0.000 1.259 47 D CA 0.499 54.592 54.000 0.154 0.000 0.898 47 D CB 0.930 42.008 40.800 0.463 0.000 1.178 47 D HN 0.558 nan 8.370 nan 0.000 0.457 48 K N 0.440 120.601 120.400 -0.399 0.000 2.361 48 K HA 0.022 4.342 4.320 0.000 0.000 0.196 48 K C 0.586 176.824 176.600 -0.603 0.000 1.039 48 K CA 0.366 56.303 56.287 -0.584 0.000 1.001 48 K CB 0.015 32.041 32.500 -0.789 0.000 0.795 48 K HN 0.413 nan 8.250 nan 0.000 0.495 49 F N 1.875 121.832 119.950 0.012 0.000 2.730 49 F HA 0.302 4.829 4.527 0.000 0.000 0.295 49 F C -0.192 175.716 175.800 0.180 0.000 1.143 49 F CA -0.681 57.350 58.000 0.052 0.000 1.367 49 F CB 0.584 39.581 39.000 -0.005 0.000 0.970 49 F HN -0.163 nan 8.300 nan 0.000 0.514 50 K N -0.857 119.658 120.400 0.192 0.000 3.181 50 K HA -0.210 4.110 4.320 0.000 0.000 0.269 50 K C -1.453 175.253 176.600 0.178 0.000 1.097 50 K CA 0.451 56.816 56.287 0.130 0.000 0.783 50 K CB -1.996 30.553 32.500 0.082 0.000 1.267 50 K HN 0.407 nan 8.250 nan 0.000 0.484 51 W N -0.130 121.169 121.300 -0.001 0.000 2.632 51 W HA 0.521 5.181 4.660 -0.000 0.000 0.328 51 W C 0.144 176.598 176.519 -0.109 0.000 1.044 51 W CA -0.639 56.647 57.345 -0.099 0.000 1.225 51 W CB 1.501 30.856 29.460 -0.176 0.000 1.396 51 W HN -0.014 nan 8.180 nan 0.000 0.499 52 V N 5.083 124.962 119.914 -0.058 0.000 2.532 52 V HA 0.545 4.665 4.120 0.000 0.000 0.295 52 V C -1.389 174.658 176.094 -0.079 0.000 1.041 52 V CA -0.629 61.669 62.300 -0.004 0.000 0.926 52 V CB 0.935 32.730 31.823 -0.047 0.000 0.992 52 V HN 0.396 nan 8.190 nan 0.000 0.457 53 Y N 4.878 125.187 120.300 0.013 0.000 2.499 53 Y HA 0.675 5.225 4.550 0.000 0.000 0.347 53 Y C -0.650 175.229 175.900 -0.035 0.000 0.987 53 Y CA -1.213 56.952 58.100 0.108 0.000 1.044 53 Y CB 1.930 40.506 38.460 0.193 0.000 1.245 53 Y HN 0.515 nan 8.280 nan 0.000 0.461 54 F N 3.249 123.497 119.950 0.496 0.000 2.499 54 F HA 0.509 5.036 4.527 0.000 0.000 0.333 54 F C -0.923 175.113 175.800 0.393 0.000 1.138 54 F CA -0.796 57.455 58.000 0.417 0.000 0.945 54 F CB 1.530 40.717 39.000 0.312 0.000 1.181 54 F HN 0.188 nan 8.300 nan 0.000 0.435 55 L N 3.243 124.783 121.223 0.528 0.000 2.333 55 L HA 0.709 5.049 4.340 0.000 0.000 0.280 55 L C -0.534 176.501 176.870 0.274 0.000 1.004 55 L CA -0.292 54.786 54.840 0.396 0.000 0.820 55 L CB 1.617 43.915 42.059 0.398 0.000 1.247 55 L HN 0.486 nan 8.230 nan 0.000 0.416 56 S N 3.593 119.404 115.700 0.185 0.000 2.482 56 S HA 0.573 5.043 4.470 0.000 0.000 0.303 56 S C -1.205 173.436 174.600 0.068 0.000 1.091 56 S CA -0.697 57.554 58.200 0.085 0.000 1.057 56 S CB 0.853 64.047 63.200 -0.009 0.000 1.031 56 S HN 0.707 nan 8.310 nan 0.000 0.485 57 D N 4.801 125.233 120.400 0.053 0.000 2.427 57 D HA 0.304 4.944 4.640 0.000 0.000 0.226 57 D C 1.126 177.437 176.300 0.017 0.000 1.076 57 D CA -0.213 53.811 54.000 0.041 0.000 0.849 57 D CB 1.231 42.062 40.800 0.052 0.000 1.052 57 D HN 0.562 nan 8.370 nan 0.000 0.515 58 I N 1.335 121.907 120.570 0.003 0.000 2.493 58 I HA -0.013 4.157 4.170 0.000 0.000 0.254 58 I C 1.555 177.676 176.117 0.007 0.000 1.160 58 I CA 0.541 61.836 61.300 -0.009 0.000 1.445 58 I CB -0.191 37.791 38.000 -0.029 0.000 1.086 58 I HN 0.564 nan 8.210 nan 0.000 0.433 59 G N 0.339 109.147 108.800 0.013 0.000 2.428 59 G HA2 -0.126 3.834 3.960 0.000 0.000 0.202 59 G HA3 -0.126 3.834 3.960 0.000 0.000 0.202 59 G C -0.599 174.314 174.900 0.020 0.000 1.247 59 G CA -0.498 44.614 45.100 0.020 0.000 1.020 59 G HN -0.031 nan 8.290 nan 0.000 0.529 60 V N 0.595 120.523 119.914 0.024 0.000 2.837 60 V HA 0.785 4.905 4.120 0.000 0.000 0.310 60 V C 0.657 176.773 176.094 0.036 0.000 1.059 60 V CA -0.399 61.918 62.300 0.027 0.000 1.004 60 V CB 1.488 33.326 31.823 0.025 0.000 1.045 60 V HN 0.743 nan 8.190 nan 0.000 0.465 61 I N 1.821 122.416 120.570 0.041 0.000 2.548 61 I HA 0.383 4.553 4.170 0.000 0.000 0.287 61 I C -1.167 174.980 176.117 0.051 0.000 1.103 61 I CA -0.482 60.853 61.300 0.058 0.000 1.049 61 I CB 2.116 40.166 38.000 0.083 0.000 1.232 61 I HN 0.568 nan 8.210 nan 0.000 0.429 62 D N 5.720 126.148 120.400 0.046 0.000 2.268 62 D HA 0.414 5.054 4.640 0.000 0.000 0.249 62 D C 0.163 176.486 176.300 0.039 0.000 1.008 62 D CA -0.176 53.847 54.000 0.037 0.000 0.939 62 D CB 1.128 41.945 40.800 0.028 0.000 1.170 62 D HN 0.494 nan 8.370 nan 0.000 0.468 63 N N 0.025 118.745 118.700 0.033 0.000 1.249 63 N HA -0.289 4.451 4.740 0.000 0.000 0.100 63 N C 1.156 176.691 175.510 0.042 0.000 0.804 63 N CA 1.108 54.177 53.050 0.031 0.000 0.834 63 N CB -0.701 37.799 38.487 0.022 0.000 0.912 63 N HN 0.700 nan 8.380 nan 0.000 0.683 64 L N -1.126 120.118 121.223 0.035 0.000 5.218 64 L HA -0.375 3.965 4.340 0.000 0.000 0.447 64 L C 1.256 178.162 176.870 0.059 0.000 1.040 64 L CA 1.599 56.464 54.840 0.042 0.000 1.035 64 L CB -1.253 40.840 42.059 0.056 0.000 1.762 64 L HN 0.546 nan 8.230 nan 0.000 0.756 65 D N 0.276 120.710 120.400 0.057 0.000 2.722 65 D HA -0.257 4.383 4.640 0.000 0.000 0.252 65 D C 1.791 178.126 176.300 0.058 0.000 1.234 65 D CA 2.092 56.127 54.000 0.058 0.000 1.061 65 D CB -0.530 40.295 40.800 0.043 0.000 1.558 65 D HN 0.409 nan 8.370 nan 0.000 0.555 66 S N 0.340 116.066 115.700 0.043 0.000 2.374 66 S HA -0.226 4.244 4.470 0.000 0.000 0.227 66 S C 1.569 176.194 174.600 0.042 0.000 1.037 66 S CA 1.158 59.382 58.200 0.040 0.000 1.024 66 S CB -0.453 62.765 63.200 0.029 0.000 0.861 66 S HN 0.284 nan 8.310 nan 0.000 0.456 67 N N 1.841 120.561 118.700 0.035 0.000 2.048 67 N HA -0.220 4.520 4.740 0.000 0.000 0.197 67 N C 1.332 176.860 175.510 0.030 0.000 1.048 67 N CA 2.401 55.465 53.050 0.022 0.000 0.887 67 N CB -0.537 37.957 38.487 0.011 0.000 1.081 67 N HN 0.407 nan 8.380 nan 0.000 0.512 68 A N -0.896 121.955 122.820 0.053 0.000 2.390 68 A HA 0.167 4.487 4.320 0.000 0.000 0.232 68 A C 2.491 180.212 177.584 0.228 0.000 1.233 68 A CA 0.446 52.538 52.037 0.092 0.000 0.907 68 A CB -0.911 18.059 19.000 -0.050 0.000 0.967 68 A HN 0.641 nan 8.150 nan 0.000 0.512 69 C N 0.069 119.472 119.300 0.171 0.000 2.369 69 C HA -0.304 4.156 4.460 0.000 0.000 0.273 69 C C 2.602 177.676 174.990 0.140 0.000 1.172 69 C CA 2.331 61.437 59.018 0.146 0.000 1.791 69 C CB -1.237 26.557 27.740 0.090 0.000 2.086 69 C HN 0.707 nan 8.230 nan 0.000 0.459 70 Q N -0.048 119.822 119.800 0.118 0.000 2.002 70 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 70 Q C 2.449 178.530 176.000 0.135 0.000 0.988 70 Q CA 2.188 58.053 55.803 0.103 0.000 0.843 70 Q CB -0.461 28.324 28.738 0.078 0.000 0.908 70 Q HN 0.724 nan 8.270 nan 0.000 0.420 71 S N 0.983 116.786 115.700 0.172 0.000 2.420 71 S HA -0.170 4.300 4.470 0.000 0.000 0.237 71 S C 1.735 176.521 174.600 0.310 0.000 1.023 71 S CA 0.929 59.261 58.200 0.220 0.000 0.991 71 S CB -0.216 63.098 63.200 0.191 0.000 0.792 71 S HN 0.199 nan 8.310 nan 0.000 0.488 72 L N 1.360 122.764 121.223 0.303 0.000 2.013 72 L HA 0.224 4.564 4.340 0.000 0.000 0.204 72 L C 1.892 178.758 176.870 -0.006 0.000 1.081 72 L CA 1.408 56.241 54.840 -0.012 0.000 0.751 72 L CB -0.635 41.340 42.059 -0.140 0.000 0.901 72 L HN 0.336 nan 8.230 nan 0.000 0.440 73 L N -0.393 120.853 121.223 0.039 0.000 2.642 73 L HA -0.127 4.213 4.340 0.000 0.000 0.236 73 L C 2.036 178.953 176.870 0.079 0.000 1.169 73 L CA 0.612 55.484 54.840 0.053 0.000 0.851 73 L CB -0.288 41.806 42.059 0.058 0.000 0.968 73 L HN 0.283 nan 8.230 nan 0.000 0.453 74 R N -0.633 119.920 120.500 0.089 0.000 2.290 74 R HA 0.124 4.464 4.340 0.000 0.000 0.197 74 R C 1.563 177.926 176.300 0.105 0.000 0.913 74 R CA 0.704 56.864 56.100 0.100 0.000 1.040 74 R CB -0.252 30.111 30.300 0.105 0.000 0.992 74 R HN 0.445 nan 8.270 nan 0.000 0.500 75 L N 0.369 121.642 121.223 0.083 0.000 2.478 75 L HA 0.043 4.383 4.340 0.000 0.000 0.223 75 L C 0.545 177.487 176.870 0.121 0.000 1.140 75 L CA 0.470 55.350 54.840 0.065 0.000 0.842 75 L CB -0.142 41.910 42.059 -0.012 0.000 0.953 75 L HN 0.121 nan 8.230 nan 0.000 0.452 76 N N 0.473 119.282 118.700 0.182 0.000 2.370 76 N HA -0.016 4.724 4.740 0.000 0.000 0.198 76 N C 0.167 175.884 175.510 0.345 0.000 1.156 76 N CA 0.011 53.280 53.050 0.366 0.000 0.839 76 N CB -0.157 38.489 38.487 0.265 0.000 0.989 76 N HN 0.517 nan 8.380 nan 0.000 0.468 77 E N 0.119 120.466 120.200 0.246 0.000 2.467 77 E HA -0.096 4.254 4.350 0.000 0.000 0.264 77 E C -0.278 176.439 176.600 0.194 0.000 1.020 77 E CA -0.408 56.108 56.400 0.195 0.000 0.945 77 E CB 0.404 30.196 29.700 0.154 0.000 0.942 77 E HN 0.114 nan 8.360 nan 0.000 0.449 78 F N 3.129 123.073 119.950 -0.009 0.000 2.496 78 F HA 0.203 4.730 4.527 -0.000 0.000 0.344 78 F C -0.063 175.715 175.800 -0.036 0.000 1.155 78 F CA 0.507 58.444 58.000 -0.105 0.000 1.302 78 F CB 0.509 39.446 39.000 -0.104 0.000 1.159 78 F HN 0.868 nan 8.300 nan 0.000 0.595 79 N N 2.615 120.637 118.700 -1.129 0.000 3.521 79 N HA 0.160 4.900 4.740 0.000 0.000 0.228 79 N C -1.903 173.092 175.510 -0.858 0.000 1.328 79 N CA -0.891 51.753 53.050 -0.677 0.000 0.907 79 N CB 0.493 38.864 38.487 -0.194 0.000 1.487 79 N HN 0.542 nan 8.380 nan 0.000 0.503 80 L N 0.104 121.067 121.223 -0.433 0.000 2.968 80 L HA 0.331 4.671 4.340 0.000 0.000 0.235 80 L C 0.098 176.872 176.870 -0.160 0.000 1.323 80 L CA -0.343 54.329 54.840 -0.281 0.000 1.159 80 L CB -0.571 41.421 42.059 -0.111 0.000 1.523 80 L HN 0.311 nan 8.230 nan 0.000 0.468 81 R N 0.577 120.990 120.500 -0.144 0.000 2.404 81 R HA 0.295 4.635 4.340 0.000 0.000 0.291 81 R C 0.610 176.874 176.300 -0.061 0.000 1.025 81 R CA -0.315 55.748 56.100 -0.062 0.000 0.991 81 R CB 1.053 31.350 30.300 -0.005 0.000 1.053 81 R HN 0.194 nan 8.270 nan 0.000 0.479 82 T N -0.428 114.087 114.554 -0.065 0.000 2.734 82 T HA 0.118 4.468 4.350 0.000 0.000 0.314 82 T C -2.048 172.573 174.700 -0.132 0.000 1.057 82 T CA -0.925 61.127 62.100 -0.081 0.000 1.047 82 T CB -0.240 68.585 68.868 -0.072 0.000 0.991 82 T HN 0.397 nan 8.240 nan 0.000 0.540 83 P HA -0.158 nan 4.420 nan 0.000 0.054 83 P C -0.934 176.065 177.300 -0.503 0.000 0.727 83 P CA 0.578 63.490 63.100 -0.314 0.000 1.037 83 P CB -0.942 30.544 31.700 -0.356 0.000 1.829 84 F N 3.523 123.210 119.950 -0.439 0.000 2.410 84 F HA 0.453 4.980 4.527 0.000 0.000 0.348 84 F C 0.073 175.616 175.800 -0.428 0.000 1.106 84 F CA -0.528 57.246 58.000 -0.377 0.000 1.163 84 F CB 0.350 39.225 39.000 -0.208 0.000 1.129 84 F HN -0.011 nan 8.300 nan 0.000 0.516 85 F N 4.479 123.962 119.950 -0.778 0.000 2.371 85 F HA 0.270 4.797 4.527 -0.000 0.000 0.363 85 F C 0.619 175.934 175.800 -0.809 0.000 1.122 85 F CA -0.582 57.058 58.000 -0.600 0.000 1.129 85 F CB 0.781 39.532 39.000 -0.415 0.000 1.173 85 F HN 0.342 nan 8.300 nan 0.000 0.489 86 T N 3.777 118.137 114.554 -0.324 0.000 2.832 86 T HA 0.363 4.713 4.350 0.000 0.000 0.296 86 T C -0.050 174.609 174.700 -0.068 0.000 0.968 86 T CA -0.442 61.558 62.100 -0.166 0.000 1.107 86 T CB 1.034 69.809 68.868 -0.154 0.000 0.916 86 T HN 0.185 nan 8.240 nan 0.000 0.517 87 V N 3.268 123.173 119.914 -0.013 0.000 2.398 87 V HA 0.793 4.913 4.120 0.000 0.000 0.286 87 V C 0.709 176.838 176.094 0.059 0.000 1.026 87 V CA -0.363 61.938 62.300 0.003 0.000 0.868 87 V CB 1.269 33.044 31.823 -0.080 0.000 0.982 87 V HN 1.071 nan 8.190 nan 0.000 0.443 88 G N 3.580 112.432 108.800 0.088 0.000 2.921 88 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 88 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 88 G C -2.100 172.823 174.900 0.038 0.000 1.370 88 G CA -0.707 44.443 45.100 0.083 0.000 0.847 88 G HN 0.417 nan 8.290 nan 0.000 0.532 89 L N 0.822 122.066 121.223 0.034 0.000 2.356 89 L HA 0.463 4.803 4.340 0.000 0.000 0.277 89 L C 0.415 177.294 176.870 0.016 0.000 0.996 89 L CA -0.800 54.051 54.840 0.019 0.000 0.822 89 L CB 1.306 43.377 42.059 0.019 0.000 1.256 89 L HN 0.708 nan 8.230 nan 0.000 0.413 90 N N 1.461 120.168 118.700 0.011 0.000 2.178 90 N HA -0.085 4.655 4.740 0.000 0.000 0.217 90 N C 0.519 176.036 175.510 0.010 0.000 1.342 90 N CA 0.633 53.688 53.050 0.009 0.000 0.884 90 N CB 0.525 39.020 38.487 0.013 0.000 1.105 90 N HN 0.644 nan 8.380 nan 0.000 0.444 91 E N -0.291 119.915 120.200 0.009 0.000 2.463 91 E HA 0.001 4.351 4.350 0.000 0.000 0.191 91 E C -0.245 176.361 176.600 0.009 0.000 1.083 91 E CA 0.537 56.942 56.400 0.008 0.000 0.872 91 E CB 0.113 29.816 29.700 0.004 0.000 0.966 91 E HN 0.385 nan 8.360 nan 0.000 0.491 92 K N 0.535 120.942 120.400 0.011 0.000 3.413 92 K HA 0.110 4.430 4.320 0.000 0.000 0.180 92 K C -0.752 175.857 176.600 0.015 0.000 1.038 92 K CA -0.285 56.010 56.287 0.012 0.000 0.864 92 K CB 0.714 33.221 32.500 0.012 0.000 0.739 92 K HN -0.166 nan 8.250 nan 0.000 0.477 93 K N 1.414 121.823 120.400 0.016 0.000 3.071 93 K HA -0.196 4.124 4.320 0.000 0.000 0.262 93 K C -1.076 175.535 176.600 0.018 0.000 0.977 93 K CA 0.928 57.226 56.287 0.018 0.000 0.721 93 K CB -1.170 31.343 32.500 0.021 0.000 1.293 93 K HN 0.417 nan 8.250 nan 0.000 0.475 94 D N -0.325 120.085 120.400 0.016 0.000 2.256 94 D HA 0.322 4.962 4.640 0.000 0.000 0.246 94 D C 0.763 177.068 176.300 0.009 0.000 1.042 94 D CA -0.240 53.770 54.000 0.015 0.000 0.841 94 D CB 1.395 42.206 40.800 0.018 0.000 1.223 94 D HN 0.256 nan 8.370 nan 0.000 0.470 95 G N 0.435 109.236 108.800 0.003 0.000 2.321 95 G HA2 0.312 4.272 3.960 0.000 0.000 0.237 95 G HA3 0.312 4.272 3.960 0.000 0.000 0.237 95 G C -0.277 174.624 174.900 0.000 0.000 1.282 95 G CA 0.110 45.202 45.100 -0.014 0.000 0.886 95 G HN 0.296 nan 8.290 nan 0.000 0.528 96 V N 3.015 122.932 119.914 0.006 0.000 2.817 96 V HA 0.546 4.666 4.120 0.000 0.000 0.303 96 V C -1.033 175.116 176.094 0.092 0.000 1.151 96 V CA -0.583 61.742 62.300 0.041 0.000 0.929 96 V CB 2.423 34.262 31.823 0.027 0.000 1.030 96 V HN 0.679 nan 8.190 nan 0.000 0.427 97 V N 7.038 127.029 119.914 0.128 0.000 2.524 97 V HA 0.661 4.781 4.120 0.000 0.000 0.297 97 V C -0.794 175.475 176.094 0.291 0.000 1.035 97 V CA -0.506 61.891 62.300 0.161 0.000 0.867 97 V CB 1.639 33.453 31.823 -0.016 0.000 1.004 97 V HN 1.071 nan 8.190 nan 0.000 0.426 98 H N 1.996 121.155 119.070 0.147 0.000 2.941 98 H HA 0.889 5.445 4.556 0.000 0.000 0.344 98 H C -0.957 174.540 175.328 0.282 0.000 1.235 98 H CA -0.950 55.243 56.048 0.241 0.000 1.149 98 H CB 2.300 32.191 29.762 0.216 0.000 1.885 98 H HN 0.460 nan 8.280 nan 0.000 0.558 99 T N 0.445 115.192 114.554 0.322 0.000 2.792 99 T HA 0.617 4.967 4.350 0.000 0.000 0.303 99 T C -0.718 174.170 174.700 0.314 0.000 1.310 99 T CA -1.139 61.067 62.100 0.178 0.000 1.007 99 T CB 2.425 71.326 68.868 0.056 0.000 1.335 99 T HN 0.894 nan 8.240 nan 0.000 0.504 100 R N 0.204 120.825 120.500 0.203 0.000 2.668 100 R HA 0.880 5.220 4.340 0.000 0.000 0.272 100 R C -1.931 174.453 176.300 0.139 0.000 1.019 100 R CA -1.040 55.130 56.100 0.118 0.000 0.894 100 R CB 1.481 31.797 30.300 0.025 0.000 1.228 100 R HN 0.608 nan 8.270 nan 0.000 0.460 101 I N 1.523 122.062 120.570 -0.052 0.000 2.680 101 I HA 0.337 4.507 4.170 0.000 0.000 0.291 101 I C -2.527 173.050 176.117 -0.901 0.000 1.244 101 I CA -2.380 58.683 61.300 -0.395 0.000 1.042 101 I CB 3.320 41.233 38.000 -0.145 0.000 1.277 101 I HN 0.536 nan 8.210 nan 0.000 0.423 102 P HA 0.050 nan 4.420 nan 0.000 0.272 102 P C 0.162 177.073 177.300 -0.647 0.000 1.223 102 P CA -0.264 61.886 63.100 -1.584 0.000 0.784 102 P CB 1.667 32.570 31.700 -1.328 0.000 0.923 103 L N 1.959 122.931 121.223 -0.418 0.000 2.375 103 L HA 0.123 4.463 4.340 0.000 0.000 0.215 103 L C 1.211 178.001 176.870 -0.133 0.000 1.108 103 L CA 0.520 55.246 54.840 -0.190 0.000 0.830 103 L CB -0.858 41.132 42.059 -0.114 0.000 0.959 103 L HN 0.297 nan 8.230 nan 0.000 0.457 104 L N 1.583 122.717 121.223 -0.149 0.000 2.615 104 L HA -0.028 4.312 4.340 0.000 0.000 0.271 104 L C 1.043 177.864 176.870 -0.081 0.000 1.183 104 L CA 0.827 55.615 54.840 -0.086 0.000 0.933 104 L CB -1.049 40.968 42.059 -0.069 0.000 1.199 104 L HN 0.548 nan 8.230 nan 0.000 0.487 105 N N 3.025 121.697 118.700 -0.047 0.000 2.780 105 N HA -0.245 4.495 4.740 0.000 0.000 0.248 105 N C -0.958 174.526 175.510 -0.043 0.000 1.102 105 N CA 0.542 53.570 53.050 -0.037 0.000 0.697 105 N CB -0.584 37.880 38.487 -0.038 0.000 1.028 105 N HN 0.523 nan 8.380 nan 0.000 0.554 106 L N 1.342 122.541 121.223 -0.041 0.000 2.372 106 L HA 0.484 4.824 4.340 0.000 0.000 0.274 106 L C -0.271 176.600 176.870 0.001 0.000 0.988 106 L CA -0.469 54.353 54.840 -0.032 0.000 0.833 106 L CB 1.495 43.520 42.059 -0.056 0.000 1.236 106 L HN 0.049 nan 8.230 nan 0.000 0.410 107 D N 1.544 121.947 120.400 0.005 0.000 2.358 107 D HA 0.140 4.780 4.640 0.000 0.000 0.244 107 D C 1.229 177.545 176.300 0.027 0.000 1.163 107 D CA 0.136 54.145 54.000 0.015 0.000 0.945 107 D CB 1.037 41.840 40.800 0.005 0.000 1.152 107 D HN 0.658 nan 8.370 nan 0.000 0.451 108 N N 1.294 120.007 118.700 0.022 0.000 2.289 108 N HA -0.150 4.590 4.740 0.000 0.000 0.184 108 N C 1.625 177.138 175.510 0.005 0.000 1.016 108 N CA 0.842 53.900 53.050 0.014 0.000 0.872 108 N CB -0.430 38.045 38.487 -0.020 0.000 0.973 108 N HN 0.217 nan 8.380 nan 0.000 0.433 109 V N 1.058 120.972 119.914 0.000 0.000 2.295 109 V HA -0.169 3.951 4.120 0.000 0.000 0.246 109 V C 1.715 177.813 176.094 0.006 0.000 1.049 109 V CA 1.406 63.705 62.300 -0.002 0.000 1.024 109 V CB -0.668 31.153 31.823 -0.004 0.000 0.648 109 V HN 0.419 nan 8.190 nan 0.000 0.447 113 R N 0.903 121.417 120.500 0.022 0.000 2.094 113 R HA -0.078 4.262 4.340 0.000 0.000 0.239 113 R C 2.089 178.391 176.300 0.003 0.000 1.137 113 R CA 2.139 58.249 56.100 0.018 0.000 0.943 113 R CB -0.707 29.598 30.300 0.008 0.000 0.850 113 R HN -0.027 nan 8.270 nan 0.000 0.433 114 V N 1.329 121.216 119.914 -0.045 0.000 2.278 114 V HA -0.300 3.820 4.120 0.000 0.000 0.251 114 V C 2.083 178.035 176.094 -0.236 0.000 1.062 114 V CA 2.150 64.371 62.300 -0.131 0.000 1.038 114 V CB -0.671 30.982 31.823 -0.283 0.000 0.646 114 V HN 0.215 nan 8.190 nan 0.000 0.447 115 F N 1.036 120.678 119.950 -0.513 0.000 2.026 115 F HA -0.195 4.332 4.527 0.000 0.000 0.296 115 F C 2.622 178.273 175.800 -0.250 0.000 1.133 115 F CA 2.225 59.941 58.000 -0.474 0.000 1.188 115 F CB -0.326 38.511 39.000 -0.273 0.000 0.968 115 F HN 0.096 nan 8.300 nan 0.000 0.476 116 E N 0.779 121.042 120.200 0.104 0.000 2.065 116 E HA -0.304 4.046 4.350 0.000 0.000 0.201 116 E C 2.392 178.916 176.600 -0.127 0.000 1.016 116 E CA 1.423 57.837 56.400 0.024 0.000 0.818 116 E CB -1.210 28.540 29.700 0.084 0.000 0.749 116 E HN 0.520 nan 8.360 nan 0.000 0.453 117 A N 1.434 124.201 122.820 -0.088 0.000 1.903 117 A HA -0.220 4.100 4.320 0.000 0.000 0.219 117 A C 2.279 179.599 177.584 -0.439 0.000 1.191 117 A CA 1.838 53.803 52.037 -0.119 0.000 0.638 117 A CB -0.744 18.328 19.000 0.119 0.000 0.823 117 A HN 0.266 nan 8.150 nan 0.000 0.451 118 L N -0.515 120.387 121.223 -0.535 0.000 2.083 118 L HA -0.104 4.236 4.340 0.000 0.000 0.209 118 L C 2.247 178.764 176.870 -0.588 0.000 1.083 118 L CA 1.566 55.899 54.840 -0.846 0.000 0.752 118 L CB -0.566 41.207 42.059 -0.478 0.000 0.899 118 L HN 0.446 nan 8.230 nan 0.000 0.433 119 L N -0.461 120.473 121.223 -0.482 0.000 1.955 119 L HA -0.282 4.058 4.340 0.000 0.000 0.213 119 L C 2.439 179.159 176.870 -0.250 0.000 1.072 119 L CA 1.887 56.522 54.840 -0.341 0.000 0.755 119 L CB -0.663 41.247 42.059 -0.249 0.000 0.888 119 L HN 0.424 nan 8.230 nan 0.000 0.432 120 N N 0.092 118.664 118.700 -0.213 0.000 2.060 120 N HA -0.267 4.473 4.740 0.000 0.000 0.195 120 N C 1.716 177.108 175.510 -0.197 0.000 1.028 120 N CA 1.598 54.551 53.050 -0.162 0.000 0.861 120 N CB -0.620 37.789 38.487 -0.130 0.000 1.029 120 N HN 0.212 nan 8.380 nan 0.000 0.428 121 L N 1.553 122.588 121.223 -0.314 0.000 2.083 121 L HA -0.073 4.267 4.340 0.000 0.000 0.209 121 L C 2.112 178.833 176.870 -0.248 0.000 1.083 121 L CA 1.566 56.212 54.840 -0.324 0.000 0.752 121 L CB -0.826 40.892 42.059 -0.567 0.000 0.899 121 L HN 0.017 nan 8.230 nan 0.000 0.433 122 S N -0.187 115.359 115.700 -0.258 0.000 2.399 122 S HA -0.077 4.393 4.470 0.000 0.000 0.231 122 S C 1.880 176.416 174.600 -0.107 0.000 1.022 122 S CA 0.896 58.993 58.200 -0.171 0.000 0.983 122 S CB -0.998 62.106 63.200 -0.161 0.000 0.803 122 S HN 0.700 nan 8.310 nan 0.000 0.480 123 G N 1.954 110.691 108.800 -0.105 0.000 2.552 123 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 123 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 123 G C 1.168 176.045 174.900 -0.037 0.000 1.240 123 G CA 0.832 45.897 45.100 -0.059 0.000 0.796 123 G HN 0.530 nan 8.290 nan 0.000 0.568 124 E N -0.065 120.107 120.200 -0.046 0.000 2.136 124 E HA -0.181 4.169 4.350 0.000 0.000 0.202 124 E C 2.674 179.291 176.600 0.029 0.000 1.019 124 E CA 1.461 57.852 56.400 -0.014 0.000 0.819 124 E CB -0.321 29.361 29.700 -0.029 0.000 0.739 124 E HN 0.307 nan 8.360 nan 0.000 0.458 125 V N 1.121 121.032 119.914 -0.005 0.000 2.427 125 V HA -0.229 3.891 4.120 0.000 0.000 0.248 125 V C 2.308 178.451 176.094 0.082 0.000 1.051 125 V CA 1.707 64.019 62.300 0.020 0.000 1.048 125 V CB -0.407 31.347 31.823 -0.116 0.000 0.666 125 V HN 0.178 nan 8.190 nan 0.000 0.456 126 K N 0.560 120.980 120.400 0.032 0.000 2.025 126 K HA -0.097 4.223 4.320 0.000 0.000 0.207 126 K C 1.259 177.908 176.600 0.081 0.000 1.049 126 K CA 1.127 57.442 56.287 0.048 0.000 0.933 126 K CB -0.027 32.480 32.500 0.013 0.000 0.714 126 K HN 0.309 nan 8.250 nan 0.000 0.438 127 K N 0.702 121.139 120.400 0.062 0.000 3.006 127 K HA 0.040 4.360 4.320 0.000 0.000 0.262 127 K C -0.259 176.379 176.600 0.063 0.000 1.289 127 K CA 0.123 56.441 56.287 0.050 0.000 1.245 127 K CB 0.639 33.153 32.500 0.024 0.000 1.614 127 K HN 0.175 nan 8.250 nan 0.000 0.322 128 T N -1.236 113.386 114.554 0.113 0.000 3.739 128 T HA 0.059 4.409 4.350 0.000 0.000 0.306 128 T C 0.294 174.962 174.700 -0.054 0.000 0.912 128 T CA -0.188 61.939 62.100 0.044 0.000 1.117 128 T CB -0.081 68.875 68.868 0.146 0.000 1.129 128 T HN 0.151 nan 8.240 nan 0.000 0.514 129 F N 2.398 122.345 119.950 -0.004 0.000 2.639 129 F HA 0.587 5.114 4.527 -0.000 0.000 0.302 129 F C 1.593 177.393 175.800 0.001 0.000 1.097 129 F CA -0.219 57.781 58.000 0.000 0.000 1.294 129 F CB -0.155 38.846 39.000 0.003 0.000 1.027 129 F HN 0.406 nan 8.300 nan 0.000 0.550 130 G N 0.000 108.895 108.800 0.158 0.000 5.446 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 45.155 45.100 0.092 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925