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 1e65_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 2 E N 1.020 121.178 120.200 -0.071 0.000 2.210 2 E HA 0.607 4.957 4.350 0.001 0.000 0.266 2 E C 0.334 176.893 176.600 -0.067 0.000 0.883 2 E CA 0.385 56.767 56.400 -0.031 0.000 0.761 2 E CB 1.022 30.704 29.700 -0.030 0.000 1.156 2 E HN 1.456 nan 8.360 nan 0.000 0.412 3 c N 3.004 121.612 118.600 0.013 0.000 4.167 3 c HA -0.128 4.443 4.570 0.001 0.000 0.293 3 c C 0.438 174.177 174.090 -0.585 0.000 1.489 3 c CA 1.134 57.445 56.329 -0.031 0.000 2.041 3 c CB -3.299 39.181 42.510 -0.050 0.000 1.287 3 c HN 0.741 nan 8.230 nan 0.000 0.791 4 S N -2.402 112.880 115.700 -0.697 0.000 2.625 4 S HA 0.851 5.321 4.470 0.001 0.000 0.271 4 S C -1.097 173.108 174.600 -0.658 0.000 1.161 4 S CA -0.227 57.426 58.200 -0.911 0.000 0.820 4 S CB 2.357 65.267 63.200 -0.484 0.000 1.137 4 S HN 1.379 nan 8.310 nan 0.000 0.470 5 V N 0.430 120.010 119.914 -0.557 0.000 2.969 5 V HA 0.577 4.697 4.120 0.001 0.000 0.304 5 V C -2.217 173.711 176.094 -0.276 0.000 1.192 5 V CA -0.572 61.566 62.300 -0.269 0.000 0.962 5 V CB 2.270 34.038 31.823 -0.091 0.000 1.045 5 V HN 1.058 nan 8.190 nan 0.000 0.428 6 D N 5.118 125.410 120.400 -0.181 0.000 2.303 6 D HA 0.646 5.286 4.640 0.001 0.000 0.236 6 D C -0.527 175.702 176.300 -0.120 0.000 1.068 6 D CA 0.174 54.084 54.000 -0.150 0.000 0.830 6 D CB 1.925 42.666 40.800 -0.098 0.000 1.109 6 D HN 0.675 nan 8.370 nan 0.000 0.496 7 I N 1.044 121.539 120.570 -0.124 0.000 2.769 7 I HA 0.372 4.543 4.170 0.001 0.000 0.298 7 I C -1.600 174.542 176.117 0.041 0.000 1.128 7 I CA -0.547 60.711 61.300 -0.070 0.000 1.031 7 I CB 1.618 39.484 38.000 -0.224 0.000 1.235 7 I HN 0.241 nan 8.210 nan 0.000 0.423 8 Q N 4.473 124.352 119.800 0.132 0.000 2.375 8 Q HA 0.611 4.951 4.340 0.001 0.000 0.271 8 Q C -0.718 175.420 176.000 0.231 0.000 1.074 8 Q CA -0.921 54.982 55.803 0.167 0.000 0.808 8 Q CB 2.383 31.189 28.738 0.114 0.000 1.327 8 Q HN 0.826 nan 8.270 nan 0.000 0.441 9 G N 1.749 110.634 108.800 0.142 0.000 2.422 9 G HA2 0.431 4.391 3.960 0.001 0.000 0.317 9 G HA3 0.431 4.391 3.960 0.001 0.000 0.317 9 G C -0.634 174.179 174.900 -0.146 0.000 1.210 9 G CA -0.432 44.537 45.100 -0.218 0.000 0.930 9 G HN 0.631 nan 8.290 nan 0.000 0.468 10 N N 0.659 119.279 118.700 -0.134 0.000 2.604 10 N HA 0.268 5.008 4.740 0.001 0.000 0.297 10 N C 0.207 175.736 175.510 0.032 0.000 1.266 10 N CA -0.949 52.104 53.050 0.004 0.000 0.961 10 N CB 0.906 39.400 38.487 0.011 0.000 1.166 10 N HN 0.152 nan 8.380 nan 0.000 0.601 11 D N -1.004 119.446 120.400 0.084 0.000 2.348 11 D HA -0.078 4.563 4.640 0.001 0.000 0.216 11 D C 0.401 176.679 176.300 -0.037 0.000 0.970 11 D CA 0.922 54.955 54.000 0.055 0.000 0.889 11 D CB -0.038 40.800 40.800 0.063 0.000 0.912 11 D HN 0.560 nan 8.370 nan 0.000 0.524 12 Q N -0.455 119.310 119.800 -0.059 0.000 2.222 12 Q HA 0.215 4.555 4.340 0.001 0.000 0.206 12 Q C -0.016 175.889 176.000 -0.159 0.000 0.877 12 Q CA -0.214 55.533 55.803 -0.092 0.000 0.958 12 Q CB 0.072 28.775 28.738 -0.059 0.000 1.075 12 Q HN 0.210 nan 8.270 nan 0.000 0.483 13 M N 0.679 120.144 119.600 -0.224 0.000 2.347 13 M HA -0.251 4.230 4.480 0.001 0.000 0.198 13 M C -1.013 175.087 176.300 -0.333 0.000 0.549 13 M CA 0.919 56.009 55.300 -0.350 0.000 0.481 13 M CB -1.380 30.963 32.600 -0.429 0.000 1.393 13 M HN 0.147 nan 8.290 nan 0.000 0.905 14 Q N -0.224 119.377 119.800 -0.332 0.000 2.304 14 Q HA 0.649 4.990 4.340 0.001 0.000 0.270 14 Q C -0.850 175.009 176.000 -0.235 0.000 1.035 14 Q CA -0.701 54.966 55.803 -0.226 0.000 0.781 14 Q CB 1.916 30.598 28.738 -0.094 0.000 1.261 14 Q HN 0.216 nan 8.270 nan 0.000 0.444 15 F N 1.861 121.793 119.950 -0.029 0.000 2.380 15 F HA 0.117 4.645 4.527 0.001 0.000 0.325 15 F C 1.574 177.410 175.800 0.059 0.000 1.136 15 F CA -0.659 57.364 58.000 0.039 0.000 1.171 15 F CB 0.610 39.733 39.000 0.205 0.000 1.230 15 F HN 0.572 nan 8.300 nan 0.000 0.554 16 N N -0.464 118.402 118.700 0.277 0.000 2.370 16 N HA -0.018 4.722 4.740 0.001 0.000 0.198 16 N C -0.139 175.474 175.510 0.171 0.000 1.156 16 N CA 0.269 53.420 53.050 0.168 0.000 0.839 16 N CB 0.182 38.736 38.487 0.112 0.000 0.989 16 N HN 0.504 nan 8.380 nan 0.000 0.468 17 T N -0.777 113.925 114.554 0.247 0.000 2.894 17 T HA 0.388 4.738 4.350 0.001 0.000 0.309 17 T C -0.625 174.307 174.700 0.386 0.000 1.208 17 T CA -0.731 61.514 62.100 0.241 0.000 1.016 17 T CB 0.871 69.838 68.868 0.164 0.000 1.192 17 T HN 0.159 nan 8.240 nan 0.000 0.491 18 N N 1.115 119.993 118.700 0.297 0.000 2.197 18 N HA 0.522 5.262 4.740 0.001 0.000 0.201 18 N C -0.346 175.327 175.510 0.272 0.000 1.148 18 N CA -0.342 52.851 53.050 0.238 0.000 0.883 18 N CB 1.166 39.726 38.487 0.121 0.000 1.012 18 N HN 0.641 nan 8.380 nan 0.000 0.507 19 A N 0.912 123.947 122.820 0.358 0.000 2.491 19 A HA 0.603 4.923 4.320 0.001 0.000 0.293 19 A C -1.489 176.264 177.584 0.281 0.000 1.047 19 A CA -0.478 51.748 52.037 0.315 0.000 0.735 19 A CB 0.974 20.077 19.000 0.171 0.000 1.281 19 A HN 0.053 nan 8.150 nan 0.000 0.398 20 I N 1.917 122.664 120.570 0.296 0.000 2.569 20 I HA 0.566 4.736 4.170 0.001 0.000 0.296 20 I C 0.220 176.389 176.117 0.086 0.000 1.028 20 I CA -0.548 60.842 61.300 0.150 0.000 1.082 20 I CB 2.754 40.812 38.000 0.097 0.000 1.264 20 I HN 0.742 nan 8.210 nan 0.000 0.429 21 T N 2.546 117.113 114.554 0.022 0.000 2.823 21 T HA 0.668 5.019 4.350 0.001 0.000 0.279 21 T C -0.561 174.037 174.700 -0.170 0.000 0.998 21 T CA -0.770 61.314 62.100 -0.026 0.000 0.994 21 T CB 1.784 70.660 68.868 0.013 0.000 0.960 21 T HN 0.177 nan 8.240 nan 0.000 0.448 22 V N 2.886 122.661 119.914 -0.231 0.000 2.357 22 V HA 0.304 4.425 4.120 0.001 0.000 0.284 22 V C 0.068 176.073 176.094 -0.149 0.000 1.018 22 V CA -0.809 61.248 62.300 -0.405 0.000 0.841 22 V CB 1.196 32.716 31.823 -0.505 0.000 0.991 22 V HN 1.053 nan 8.190 nan 0.000 0.437 23 D N 3.862 124.222 120.400 -0.067 0.000 2.434 23 D HA -0.000 4.640 4.640 0.001 0.000 0.252 23 D C 1.137 177.427 176.300 -0.017 0.000 1.185 23 D CA 0.298 54.291 54.000 -0.012 0.000 0.886 23 D CB 1.030 41.845 40.800 0.025 0.000 1.148 23 D HN 0.522 nan 8.370 nan 0.000 0.483 24 K N 1.557 121.951 120.400 -0.010 0.000 2.281 24 K HA -0.101 4.220 4.320 0.001 0.000 0.203 24 K C 1.359 177.959 176.600 0.001 0.000 1.046 24 K CA 1.024 57.309 56.287 -0.003 0.000 0.938 24 K CB 0.161 32.665 32.500 0.007 0.000 0.737 24 K HN 0.304 nan 8.250 nan 0.000 0.458 25 S N -0.192 115.510 115.700 0.003 0.000 2.603 25 S HA 0.032 4.502 4.470 0.001 0.000 0.220 25 S C 0.294 174.895 174.600 0.002 0.000 0.967 25 S CA -0.126 58.076 58.200 0.003 0.000 0.920 25 S CB -0.149 63.053 63.200 0.004 0.000 0.773 25 S HN 0.279 nan 8.310 nan 0.000 0.529 26 c N 2.996 121.599 118.600 0.005 0.000 2.585 26 c HA 0.224 4.794 4.570 0.001 0.000 0.406 26 c C 1.977 176.060 174.090 -0.012 0.000 1.312 26 c CA -0.631 55.702 56.329 0.006 0.000 1.924 26 c CB 0.394 42.932 42.510 0.046 0.000 2.578 26 c HN 0.502 nan 8.230 nan 0.000 0.580 27 K N 1.658 122.045 120.400 -0.022 0.000 2.076 27 K HA -0.015 4.305 4.320 0.001 0.000 0.204 27 K C 0.550 177.123 176.600 -0.045 0.000 1.051 27 K CA 1.342 57.613 56.287 -0.026 0.000 0.949 27 K CB 0.197 32.682 32.500 -0.025 0.000 0.726 27 K HN 0.761 nan 8.250 nan 0.000 0.443 28 Q N -1.265 118.490 119.800 -0.075 0.000 2.528 28 Q HA 0.368 4.708 4.340 0.001 0.000 0.289 28 Q C -1.726 174.171 176.000 -0.171 0.000 1.091 28 Q CA -0.893 54.825 55.803 -0.141 0.000 0.797 28 Q CB 2.147 30.807 28.738 -0.131 0.000 1.466 28 Q HN 0.042 nan 8.270 nan 0.000 0.436 29 F N 0.021 119.614 119.950 -0.595 0.000 2.569 29 F HA 0.482 5.009 4.527 0.001 0.000 0.312 29 F C -1.116 174.318 175.800 -0.611 0.000 1.109 29 F CA -0.229 57.403 58.000 -0.614 0.000 0.919 29 F CB 2.186 40.726 39.000 -0.768 0.000 1.211 29 F HN 0.337 nan 8.300 nan 0.000 0.446 30 T N 4.936 118.980 114.554 -0.849 0.000 2.823 30 T HA 0.632 4.982 4.350 0.001 0.000 0.279 30 T C -1.078 173.202 174.700 -0.700 0.000 0.998 30 T CA -0.578 61.172 62.100 -0.583 0.000 0.994 30 T CB 1.711 70.318 68.868 -0.435 0.000 0.960 30 T HN 0.351 nan 8.240 nan 0.000 0.448 31 V N 4.204 123.826 119.914 -0.488 0.000 2.459 31 V HA 0.451 4.572 4.120 0.001 0.000 0.295 31 V C -0.370 175.465 176.094 -0.430 0.000 1.029 31 V CA -0.958 60.981 62.300 -0.601 0.000 0.874 31 V CB 1.680 32.875 31.823 -1.048 0.000 0.985 31 V HN 0.814 nan 8.190 nan 0.000 0.438 32 N N 4.472 122.960 118.700 -0.353 0.000 2.518 32 N HA 0.403 5.143 4.740 0.001 0.000 0.254 32 N C -1.103 174.308 175.510 -0.164 0.000 0.979 32 N CA -0.464 52.458 53.050 -0.215 0.000 0.930 32 N CB 2.537 40.921 38.487 -0.172 0.000 1.152 32 N HN 0.445 nan 8.380 nan 0.000 0.505 33 L N 2.369 123.534 121.223 -0.097 0.000 2.289 33 L HA 0.452 4.792 4.340 0.001 0.000 0.285 33 L C 0.088 177.002 176.870 0.074 0.000 1.049 33 L CA -0.045 54.797 54.840 0.003 0.000 0.804 33 L CB 1.002 43.116 42.059 0.093 0.000 1.195 33 L HN 0.530 nan 8.230 nan 0.000 0.428 34 S N 2.506 118.275 115.700 0.115 0.000 2.632 34 S HA 0.546 5.016 4.470 0.001 0.000 0.289 34 S C -0.994 173.753 174.600 0.245 0.000 1.115 34 S CA -0.706 57.579 58.200 0.142 0.000 0.889 34 S CB 1.549 64.801 63.200 0.086 0.000 1.116 34 S HN 0.713 nan 8.310 nan 0.000 0.486 35 H N 2.162 121.301 119.070 0.115 0.000 2.791 35 H HA 0.491 5.048 4.556 0.001 0.000 0.272 35 H C -2.930 172.447 175.328 0.083 0.000 1.188 35 H CA -2.192 53.941 56.048 0.141 0.000 1.436 35 H CB 0.814 30.655 29.762 0.131 0.000 1.467 35 H HN 0.441 nan 8.280 nan 0.000 0.500 36 P HA 0.298 nan 4.420 nan 0.000 0.267 36 P C 0.529 177.964 177.300 0.224 0.000 1.201 36 P CA 0.993 64.201 63.100 0.181 0.000 0.775 36 P CB 1.112 32.886 31.700 0.124 0.000 0.854 37 G N 1.912 110.773 108.800 0.102 0.000 2.373 37 G HA2 -0.141 3.820 3.960 0.001 0.000 0.634 37 G HA3 -0.141 3.820 3.960 0.001 0.000 0.634 37 G C -0.160 174.737 174.900 -0.004 0.000 1.267 37 G CA -0.155 44.991 45.100 0.077 0.000 1.008 37 G HN 0.489 nan 8.290 nan 0.000 0.497 38 N N -0.939 117.751 118.700 -0.017 0.000 2.143 38 N HA 0.300 5.040 4.740 0.001 0.000 0.222 38 N C 0.435 175.907 175.510 -0.064 0.000 1.264 38 N CA -0.274 52.749 53.050 -0.045 0.000 0.897 38 N CB 0.721 39.196 38.487 -0.020 0.000 1.092 38 N HN 0.425 nan 8.380 nan 0.000 0.516 39 L N 2.780 123.966 121.223 -0.062 0.000 2.349 39 L HA 0.399 4.739 4.340 0.001 0.000 0.275 39 L C -1.974 174.832 176.870 -0.106 0.000 1.115 39 L CA -1.617 53.190 54.840 -0.054 0.000 0.820 39 L CB 0.684 42.735 42.059 -0.012 0.000 1.135 39 L HN -0.084 nan 8.230 nan 0.000 0.445 40 P HA 0.068 nan 4.420 nan 0.000 0.276 40 P C -0.105 177.187 177.300 -0.013 0.000 1.252 40 P CA -0.615 62.457 63.100 -0.047 0.000 0.802 40 P CB 1.215 32.909 31.700 -0.011 0.000 1.035 41 K N 1.311 121.724 120.400 0.021 0.000 2.097 41 K HA -0.158 4.163 4.320 0.001 0.000 0.206 41 K C 1.580 178.305 176.600 0.208 0.000 1.049 41 K CA 1.733 58.078 56.287 0.097 0.000 0.933 41 K CB -0.374 32.187 32.500 0.102 0.000 0.717 41 K HN 0.467 nan 8.250 nan 0.000 0.442 42 N N 0.302 119.113 118.700 0.186 0.000 2.381 42 N HA -0.120 4.621 4.740 0.001 0.000 0.182 42 N C 1.587 177.299 175.510 0.336 0.000 1.025 42 N CA 1.015 54.226 53.050 0.268 0.000 0.888 42 N CB -0.274 38.310 38.487 0.162 0.000 0.965 42 N HN 0.034 nan 8.380 nan 0.000 0.438 43 V N -0.684 119.320 119.914 0.149 0.000 3.085 43 V HA 0.234 4.354 4.120 0.001 0.000 0.245 43 V C 0.805 176.757 176.094 -0.237 0.000 1.114 43 V CA 0.725 63.047 62.300 0.038 0.000 1.108 43 V CB -0.101 31.740 31.823 0.030 0.000 0.798 43 V HN 0.256 nan 8.190 nan 0.000 0.471 44 M N 0.399 119.857 119.600 -0.238 0.000 4.045 44 M HA 0.474 4.955 4.480 0.001 0.000 0.498 44 M C 0.129 176.251 176.300 -0.298 0.000 1.896 44 M CA -0.253 54.849 55.300 -0.329 0.000 0.626 44 M CB 0.440 32.959 32.600 -0.136 0.000 1.458 44 M HN 0.106 nan 8.290 nan 0.000 0.556 45 G N 0.653 109.367 108.800 -0.143 0.000 2.403 45 G HA2 0.464 4.424 3.960 0.001 0.000 0.259 45 G HA3 0.464 4.424 3.960 0.001 0.000 0.259 45 G C -0.906 174.104 174.900 0.184 0.000 1.244 45 G CA -0.079 45.096 45.100 0.126 0.000 0.849 45 G HN 0.540 nan 8.290 nan 0.000 0.532 46 H N 1.054 120.288 119.070 0.272 0.000 2.524 46 H HA 0.407 4.964 4.556 0.001 0.000 0.353 46 H C -0.005 175.510 175.328 0.312 0.000 1.136 46 H CA -0.884 55.300 56.048 0.228 0.000 1.193 46 H CB 2.142 31.959 29.762 0.092 0.000 1.558 46 H HN 0.685 nan 8.280 nan 0.000 0.515 47 N N 0.727 119.715 118.700 0.480 0.000 2.469 47 N HA 0.229 4.969 4.740 0.001 0.000 0.286 47 N C -1.433 174.375 175.510 0.498 0.000 1.275 47 N CA -0.979 52.325 53.050 0.424 0.000 0.790 47 N CB 1.758 40.442 38.487 0.329 0.000 1.446 47 N HN 0.611 nan 8.380 nan 0.000 0.501 48 W N 0.828 122.251 121.300 0.205 0.000 2.538 48 W HA 0.686 5.346 4.660 0.000 0.000 0.322 48 W C -1.890 174.623 176.519 -0.010 0.000 1.028 48 W CA -0.525 56.873 57.345 0.089 0.000 1.228 48 W CB 1.137 30.578 29.460 -0.032 0.000 1.356 48 W HN 0.333 nan 8.180 nan 0.000 0.452 49 V N 7.413 126.952 119.914 -0.624 0.000 2.735 49 V HA 0.537 4.657 4.120 0.001 0.000 0.310 49 V C -1.098 174.281 176.094 -1.192 0.000 1.061 49 V CA -1.055 60.819 62.300 -0.711 0.000 0.913 49 V CB 1.613 32.970 31.823 -0.777 0.000 1.005 49 V HN 0.449 nan 8.190 nan 0.000 0.428 50 L N 4.419 125.152 121.223 -0.817 0.000 2.362 50 L HA 0.946 5.287 4.340 0.001 0.000 0.275 50 L C -0.104 176.614 176.870 -0.254 0.000 0.998 50 L CA 0.469 54.916 54.840 -0.655 0.000 0.820 50 L CB 2.024 43.685 42.059 -0.664 0.000 1.270 50 L HN 0.929 nan 8.230 nan 0.000 0.415 51 S N 0.793 116.489 115.700 -0.006 0.000 2.656 51 S HA 0.686 5.156 4.470 0.001 0.000 0.273 51 S C -0.368 174.390 174.600 0.263 0.000 1.168 51 S CA -0.224 58.062 58.200 0.144 0.000 0.817 51 S CB 0.961 64.291 63.200 0.217 0.000 1.146 51 S HN 0.902 nan 8.310 nan 0.000 0.475 52 T N -1.156 113.535 114.554 0.229 0.000 2.856 52 T HA 0.543 4.893 4.350 0.001 0.000 0.306 52 T C 1.651 176.373 174.700 0.037 0.000 1.062 52 T CA -0.161 61.993 62.100 0.090 0.000 1.083 52 T CB 0.297 69.150 68.868 -0.024 0.000 0.984 52 T HN 1.372 nan 8.240 nan 0.000 0.542 53 A N 1.598 124.391 122.820 -0.044 0.000 1.940 53 A HA 0.126 4.446 4.320 0.001 0.000 0.219 53 A C 2.625 180.172 177.584 -0.062 0.000 1.176 53 A CA 1.787 53.794 52.037 -0.050 0.000 0.631 53 A CB -1.474 17.481 19.000 -0.076 0.000 0.814 53 A HN 1.282 nan 8.150 nan 0.000 0.446 54 A N -0.759 122.026 122.820 -0.059 0.000 2.066 54 A HA -0.074 4.247 4.320 0.001 0.000 0.218 54 A C 1.591 179.149 177.584 -0.042 0.000 1.157 54 A CA 1.663 53.668 52.037 -0.053 0.000 0.670 54 A CB -0.294 18.677 19.000 -0.047 0.000 0.804 54 A HN 0.421 nan 8.150 nan 0.000 0.453 55 D N -1.261 119.128 120.400 -0.018 0.000 2.346 55 D HA 0.005 4.645 4.640 0.001 0.000 0.206 55 D C 1.751 178.035 176.300 -0.026 0.000 1.001 55 D CA 0.514 54.513 54.000 -0.001 0.000 0.871 55 D CB -0.193 40.633 40.800 0.044 0.000 0.943 55 D HN 0.508 nan 8.370 nan 0.000 0.518 56 M N 0.444 119.996 119.600 -0.080 0.000 2.088 56 M HA -0.344 4.137 4.480 0.001 0.000 0.256 56 M C 2.064 178.133 176.300 -0.385 0.000 1.071 56 M CA 1.769 56.875 55.300 -0.323 0.000 1.097 56 M CB 0.083 32.426 32.600 -0.429 0.000 1.315 56 M HN -0.164 nan 8.290 nan 0.000 0.406 57 Q N 0.020 119.669 119.800 -0.250 0.000 2.124 57 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 57 Q C 1.843 177.768 176.000 -0.125 0.000 0.977 57 Q CA 2.262 57.948 55.803 -0.194 0.000 0.850 57 Q CB -0.843 27.814 28.738 -0.135 0.000 0.901 57 Q HN 0.702 nan 8.270 nan 0.000 0.429 58 G N -1.045 107.706 108.800 -0.081 0.000 2.403 58 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 58 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 58 G C 1.422 176.310 174.900 -0.019 0.000 1.154 58 G CA 0.797 45.873 45.100 -0.040 0.000 0.784 58 G HN 0.293 nan 8.290 nan 0.000 0.538 59 V N 0.577 120.491 119.914 -0.000 0.000 2.295 59 V HA -0.169 3.951 4.120 0.001 0.000 0.246 59 V C 2.989 179.124 176.094 0.068 0.000 1.049 59 V CA 1.455 63.796 62.300 0.069 0.000 1.024 59 V CB -0.461 31.480 31.823 0.196 0.000 0.648 59 V HN 0.230 nan 8.190 nan 0.000 0.447 60 V N -0.138 119.766 119.914 -0.017 0.000 2.261 60 V HA -0.294 3.826 4.120 0.001 0.000 0.246 60 V C 2.607 178.690 176.094 -0.017 0.000 1.047 60 V CA 2.765 65.051 62.300 -0.023 0.000 1.015 60 V CB -0.976 30.737 31.823 -0.183 0.000 0.642 60 V HN 0.618 nan 8.190 nan 0.000 0.446 61 T N -0.335 114.195 114.554 -0.040 0.000 2.607 61 T HA -0.236 4.114 4.350 0.001 0.000 0.267 61 T C 1.693 176.389 174.700 -0.006 0.000 1.049 61 T CA 1.895 63.978 62.100 -0.028 0.000 1.162 61 T CB -0.461 68.386 68.868 -0.035 0.000 0.863 61 T HN 0.464 nan 8.240 nan 0.000 0.424 62 D N 0.626 121.027 120.400 0.002 0.000 2.144 62 D HA -0.031 4.609 4.640 0.001 0.000 0.199 62 D C 2.341 178.656 176.300 0.024 0.000 0.984 62 D CA 1.182 55.188 54.000 0.010 0.000 0.834 62 D CB -0.739 40.067 40.800 0.010 0.000 0.955 62 D HN 0.495 nan 8.370 nan 0.000 0.465 63 G N 0.707 109.533 108.800 0.044 0.000 2.422 63 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 63 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 63 G C 1.550 176.520 174.900 0.116 0.000 1.146 63 G CA 0.483 45.628 45.100 0.075 0.000 0.769 63 G HN 0.196 nan 8.290 nan 0.000 0.547 64 M N 0.836 120.480 119.600 0.074 0.000 2.117 64 M HA -0.016 4.465 4.480 0.001 0.000 0.262 64 M C 2.770 179.120 176.300 0.084 0.000 1.065 64 M CA 1.661 57.003 55.300 0.070 0.000 1.114 64 M CB -0.134 32.450 32.600 -0.027 0.000 1.361 64 M HN 0.303 nan 8.290 nan 0.000 0.408 65 A N -0.775 122.067 122.820 0.037 0.000 2.015 65 A HA -0.095 4.226 4.320 0.001 0.000 0.219 65 A C 2.028 179.617 177.584 0.008 0.000 1.163 65 A CA 1.867 53.915 52.037 0.018 0.000 0.646 65 A CB -0.611 18.391 19.000 0.005 0.000 0.806 65 A HN 0.600 nan 8.150 nan 0.000 0.448 66 S N -0.870 114.833 115.700 0.005 0.000 2.461 66 S HA 0.347 4.817 4.470 0.001 0.000 0.228 66 S C 1.346 175.891 174.600 -0.092 0.000 1.005 66 S CA 0.617 58.797 58.200 -0.035 0.000 0.942 66 S CB -0.628 62.550 63.200 -0.038 0.000 0.776 66 S HN 1.582 nan 8.310 nan 0.000 0.514 67 G N 1.591 110.342 108.800 -0.083 0.000 2.806 67 G HA2 -0.227 3.733 3.960 0.001 0.000 0.236 67 G HA3 -0.227 3.733 3.960 0.001 0.000 0.236 67 G C 0.341 174.798 174.900 -0.738 0.000 1.387 67 G CA -0.198 44.742 45.100 -0.266 0.000 0.884 67 G HN 0.363 nan 8.290 nan 0.000 0.560 68 L N 0.749 121.466 121.223 -0.842 0.000 2.064 68 L HA -0.281 4.060 4.340 0.001 0.000 0.234 68 L C 2.883 179.476 176.870 -0.462 0.000 1.103 68 L CA 3.682 58.079 54.840 -0.738 0.000 0.824 68 L CB -0.915 40.983 42.059 -0.269 0.000 0.919 68 L HN 0.939 nan 8.230 nan 0.000 0.447 69 D N -0.950 119.285 120.400 -0.274 0.000 2.149 69 D HA -0.249 4.391 4.640 0.001 0.000 0.198 69 D C 1.533 177.739 176.300 -0.156 0.000 0.990 69 D CA 1.716 55.618 54.000 -0.163 0.000 0.839 69 D CB -0.466 40.270 40.800 -0.107 0.000 0.948 69 D HN 0.476 nan 8.370 nan 0.000 0.460 70 K N 0.133 120.414 120.400 -0.198 0.000 2.520 70 K HA 0.039 4.359 4.320 0.001 0.000 0.205 70 K C -0.490 176.017 176.600 -0.155 0.000 1.035 70 K CA -0.062 56.141 56.287 -0.141 0.000 1.188 70 K CB 0.365 32.799 32.500 -0.110 0.000 0.894 70 K HN -0.147 nan 8.250 nan 0.000 0.497 71 D N 0.046 120.313 120.400 -0.222 0.000 2.837 71 D HA -0.216 4.424 4.640 0.001 0.000 0.230 71 D C -0.926 175.358 176.300 -0.026 0.000 1.152 71 D CA 0.838 54.766 54.000 -0.120 0.000 0.736 71 D CB -1.449 39.359 40.800 0.014 0.000 1.084 71 D HN 0.361 nan 8.370 nan 0.000 0.429 72 Y N -2.966 117.301 120.300 -0.055 0.000 3.305 72 Y HA -0.270 4.280 4.550 0.000 0.000 0.212 72 Y C 0.433 176.305 175.900 -0.048 0.000 1.248 72 Y CA 0.588 58.645 58.100 -0.072 0.000 1.359 72 Y CB -1.677 36.719 38.460 -0.106 0.000 1.407 72 Y HN 0.337 nan 8.280 nan 0.000 0.572 73 L N -0.257 120.970 121.223 0.007 0.000 2.422 73 L HA 0.404 4.744 4.340 0.001 0.000 0.264 73 L C 0.065 176.906 176.870 -0.048 0.000 0.984 73 L CA -1.133 53.683 54.840 -0.039 0.000 0.819 73 L CB 2.225 44.181 42.059 -0.171 0.000 1.330 73 L HN 0.006 nan 8.230 nan 0.000 0.410 74 K N 3.477 123.861 120.400 -0.028 0.000 2.349 74 K HA 0.291 4.611 4.320 0.001 0.000 0.288 74 K C -2.338 174.247 176.600 -0.024 0.000 1.058 74 K CA -1.390 54.886 56.287 -0.018 0.000 0.953 74 K CB 0.809 33.308 32.500 -0.002 0.000 0.997 74 K HN 0.156 nan 8.250 nan 0.000 0.477 75 P HA -0.067 nan 4.420 nan 0.000 0.264 75 P C -1.052 176.256 177.300 0.013 0.000 1.183 75 P CA 0.389 63.489 63.100 0.000 0.000 0.763 75 P CB 0.391 32.092 31.700 0.002 0.000 0.807 76 D N -0.579 119.840 120.400 0.032 0.000 2.837 76 D HA -0.186 4.455 4.640 0.001 0.000 0.230 76 D C -0.033 176.287 176.300 0.034 0.000 1.152 76 D CA 1.033 55.057 54.000 0.039 0.000 0.736 76 D CB -1.102 39.717 40.800 0.031 0.000 1.084 76 D HN 0.471 nan 8.370 nan 0.000 0.429 77 D N 0.359 120.776 120.400 0.029 0.000 2.434 77 D HA 0.059 4.699 4.640 0.001 0.000 0.252 77 D C 1.305 177.630 176.300 0.040 0.000 1.185 77 D CA 0.539 54.555 54.000 0.028 0.000 0.886 77 D CB 0.850 41.662 40.800 0.020 0.000 1.148 77 D HN 0.160 nan 8.370 nan 0.000 0.483 78 S N 4.029 119.750 115.700 0.036 0.000 2.453 78 S HA -0.101 4.369 4.470 0.001 0.000 0.231 78 S C 1.588 176.214 174.600 0.042 0.000 1.005 78 S CA 0.369 58.592 58.200 0.038 0.000 0.949 78 S CB 0.042 63.261 63.200 0.032 0.000 0.774 78 S HN 0.522 nan 8.310 nan 0.000 0.510 79 R N 0.853 121.380 120.500 0.045 0.000 2.276 79 R HA 0.182 4.522 4.340 0.001 0.000 0.203 79 R C -0.289 176.047 176.300 0.060 0.000 1.017 79 R CA 0.247 56.380 56.100 0.054 0.000 1.010 79 R CB -0.197 30.136 30.300 0.056 0.000 0.900 79 R HN 0.271 nan 8.270 nan 0.000 0.469 80 V N 1.919 121.864 119.914 0.052 0.000 2.368 80 V HA 0.072 4.192 4.120 0.001 0.000 0.266 80 V C 1.408 177.512 176.094 0.018 0.000 1.045 80 V CA -0.048 62.274 62.300 0.038 0.000 0.899 80 V CB 1.098 32.958 31.823 0.061 0.000 1.006 80 V HN 0.170 nan 8.190 nan 0.000 0.470 81 I N 3.513 124.052 120.570 -0.051 0.000 2.286 81 I HA 0.105 4.276 4.170 0.001 0.000 0.245 81 I C 1.135 177.166 176.117 -0.142 0.000 1.104 81 I CA 1.512 62.744 61.300 -0.113 0.000 1.397 81 I CB 0.105 37.968 38.000 -0.228 0.000 1.072 81 I HN 0.742 nan 8.210 nan 0.000 0.417 82 A N -0.520 122.204 122.820 -0.160 0.000 2.597 82 A HA 0.674 4.995 4.320 0.001 0.000 0.292 82 A C -1.443 176.176 177.584 0.058 0.000 1.057 82 A CA -0.503 51.486 52.037 -0.080 0.000 0.674 82 A CB 0.892 19.772 19.000 -0.200 0.000 1.278 82 A HN 0.460 nan 8.150 nan 0.000 0.416 83 H N -1.691 117.445 119.070 0.110 0.000 3.068 83 H HA 0.749 5.306 4.556 0.001 0.000 0.342 83 H C -0.264 175.180 175.328 0.194 0.000 1.284 83 H CA -0.147 55.989 56.048 0.147 0.000 1.181 83 H CB 0.644 30.429 29.762 0.039 0.000 1.898 83 H HN 0.976 nan 8.280 nan 0.000 0.540 84 T N -0.868 113.891 114.554 0.342 0.000 2.849 84 T HA 0.509 4.860 4.350 0.001 0.000 0.276 84 T C 0.151 175.056 174.700 0.341 0.000 0.971 84 T CA -0.954 61.292 62.100 0.243 0.000 0.949 84 T CB 0.963 69.977 68.868 0.243 0.000 1.093 84 T HN 0.789 nan 8.240 nan 0.000 0.545 85 K N -0.137 120.407 120.400 0.241 0.000 2.318 85 K HA 0.622 4.942 4.320 0.001 0.000 0.243 85 K C -0.567 176.176 176.600 0.238 0.000 1.047 85 K CA -0.991 55.437 56.287 0.235 0.000 0.937 85 K CB -0.097 32.499 32.500 0.159 0.000 1.225 85 K HN 0.384 nan 8.250 nan 0.000 0.506 86 L N 1.339 122.692 121.223 0.218 0.000 2.292 86 L HA 0.452 4.793 4.340 0.001 0.000 0.284 86 L C -0.730 176.268 176.870 0.213 0.000 1.065 86 L CA -0.183 54.810 54.840 0.255 0.000 0.806 86 L CB 0.493 42.713 42.059 0.269 0.000 1.175 86 L HN 0.711 nan 8.230 nan 0.000 0.431 87 I N 0.978 121.689 120.570 0.235 0.000 2.689 87 I HA 0.893 5.063 4.170 0.001 0.000 0.299 87 I C 0.152 176.381 176.117 0.187 0.000 1.059 87 I CA -0.672 60.740 61.300 0.187 0.000 1.055 87 I CB 1.969 40.084 38.000 0.192 0.000 1.243 87 I HN 0.586 nan 8.210 nan 0.000 0.425 88 G N 2.145 110.981 108.800 0.060 0.000 2.552 88 G HA2 0.527 4.487 3.960 0.001 0.000 0.318 88 G HA3 0.527 4.487 3.960 0.001 0.000 0.318 88 G C -0.371 174.268 174.900 -0.436 0.000 1.240 88 G CA -0.641 44.391 45.100 -0.113 0.000 1.002 88 G HN 0.922 nan 8.290 nan 0.000 0.493 89 S N -1.296 113.889 115.700 -0.859 0.000 2.558 89 S HA 0.379 4.850 4.470 0.001 0.000 0.288 89 S C 1.481 175.919 174.600 -0.271 0.000 1.318 89 S CA 0.597 58.325 58.200 -0.787 0.000 1.056 89 S CB 0.871 63.760 63.200 -0.519 0.000 0.853 89 S HN 2.421 nan 8.310 nan 0.000 0.505 90 G N 1.266 109.987 108.800 -0.132 0.000 2.184 90 G HA2 -0.243 3.718 3.960 0.001 0.000 0.264 90 G HA3 -0.243 3.718 3.960 0.001 0.000 0.264 90 G C -0.096 174.795 174.900 -0.015 0.000 0.975 90 G CA 0.467 45.539 45.100 -0.046 0.000 0.642 90 G HN 0.816 nan 8.290 nan 0.000 0.536 91 E N -0.368 119.828 120.200 -0.006 0.000 2.292 91 E HA 0.680 5.031 4.350 0.001 0.000 0.258 91 E C -0.110 176.532 176.600 0.069 0.000 1.115 91 E CA -0.625 55.794 56.400 0.031 0.000 0.929 91 E CB 1.156 30.881 29.700 0.040 0.000 1.161 91 E HN 0.121 nan 8.360 nan 0.000 0.453 92 K N 0.941 121.378 120.400 0.062 0.000 2.523 92 K HA 0.333 4.653 4.320 0.001 0.000 0.257 92 K C -2.128 174.505 176.600 0.055 0.000 0.932 92 K CA -0.457 55.865 56.287 0.059 0.000 0.812 92 K CB 1.815 34.333 32.500 0.029 0.000 1.326 92 K HN 0.373 nan 8.250 nan 0.000 0.433 93 D N 0.795 121.228 120.400 0.055 0.000 2.661 93 D HA 0.610 5.250 4.640 0.001 0.000 0.228 93 D C -1.387 174.913 176.300 0.000 0.000 1.183 93 D CA -0.255 53.769 54.000 0.041 0.000 0.844 93 D CB 1.999 42.847 40.800 0.080 0.000 1.555 93 D HN 0.459 nan 8.370 nan 0.000 0.453 94 S N 0.271 115.956 115.700 -0.026 0.000 2.599 94 S HA 0.785 5.255 4.470 0.001 0.000 0.294 94 S C -1.314 173.250 174.600 -0.060 0.000 1.094 94 S CA -0.813 57.340 58.200 -0.077 0.000 0.931 94 S CB 1.993 65.136 63.200 -0.095 0.000 1.093 94 S HN 0.421 nan 8.310 nan 0.000 0.488 95 V N 1.689 121.554 119.914 -0.082 0.000 2.777 95 V HA 0.669 4.789 4.120 0.001 0.000 0.306 95 V C -1.267 174.830 176.094 0.006 0.000 1.112 95 V CA -0.095 62.199 62.300 -0.009 0.000 0.917 95 V CB 2.125 33.986 31.823 0.064 0.000 1.018 95 V HN 0.957 nan 8.190 nan 0.000 0.426 96 T N 7.901 122.465 114.554 0.017 0.000 2.797 96 T HA 0.786 5.136 4.350 0.001 0.000 0.279 96 T C -0.850 173.909 174.700 0.099 0.000 0.991 96 T CA -0.111 61.964 62.100 -0.041 0.000 0.979 96 T CB 0.951 69.764 68.868 -0.092 0.000 0.943 96 T HN 0.735 nan 8.240 nan 0.000 0.444 97 F N -0.570 119.390 119.950 0.017 0.000 2.613 97 F HA 0.706 5.233 4.527 0.001 0.000 0.314 97 F C -0.879 174.943 175.800 0.036 0.000 1.075 97 F CA -1.546 56.472 58.000 0.031 0.000 0.945 97 F CB 0.814 39.849 39.000 0.057 0.000 1.310 97 F HN 0.194 nan 8.300 nan 0.000 0.467 98 D N 1.622 122.128 120.400 0.177 0.000 2.348 98 D HA 0.196 4.836 4.640 0.001 0.000 0.253 98 D C 1.097 177.467 176.300 0.117 0.000 1.161 98 D CA -0.208 53.837 54.000 0.074 0.000 0.876 98 D CB 2.129 42.973 40.800 0.074 0.000 1.160 98 D HN 0.478 nan 8.370 nan 0.000 0.459 99 V N 2.203 122.125 119.914 0.014 0.000 2.913 99 V HA -0.202 3.919 4.120 0.001 0.000 0.260 99 V C 2.075 178.202 176.094 0.055 0.000 1.098 99 V CA 1.717 64.035 62.300 0.030 0.000 1.121 99 V CB -0.542 31.261 31.823 -0.034 0.000 0.714 99 V HN 0.568 nan 8.190 nan 0.000 0.487 100 S N -0.053 115.679 115.700 0.052 0.000 2.507 100 S HA -0.139 4.331 4.470 0.001 0.000 0.235 100 S C 1.609 176.247 174.600 0.062 0.000 0.988 100 S CA 0.719 58.949 58.200 0.050 0.000 0.944 100 S CB -0.373 62.851 63.200 0.040 0.000 0.762 100 S HN 0.653 nan 8.310 nan 0.000 0.526 101 K N 0.738 121.186 120.400 0.081 0.000 2.525 101 K HA 0.227 4.547 4.320 0.001 0.000 0.192 101 K C -0.106 176.520 176.600 0.043 0.000 1.029 101 K CA 0.281 56.609 56.287 0.069 0.000 1.029 101 K CB -0.204 32.343 32.500 0.077 0.000 0.814 101 K HN 0.420 nan 8.250 nan 0.000 0.503 102 L N 1.282 122.524 121.223 0.031 0.000 2.329 102 L HA 0.345 4.686 4.340 0.001 0.000 0.279 102 L C -0.339 176.607 176.870 0.127 0.000 1.014 102 L CA -0.943 53.906 54.840 0.014 0.000 0.814 102 L CB 1.655 43.621 42.059 -0.154 0.000 1.257 102 L HN -0.139 nan 8.230 nan 0.000 0.424 103 K N 1.677 122.220 120.400 0.239 0.000 2.110 103 K HA 0.309 4.629 4.320 0.001 0.000 0.263 103 K C -0.455 176.248 176.600 0.171 0.000 0.975 103 K CA -0.745 55.642 56.287 0.166 0.000 0.895 103 K CB 1.576 34.157 32.500 0.134 0.000 1.060 103 K HN 0.581 nan 8.250 nan 0.000 0.448 104 E N 0.411 120.672 120.200 0.103 0.000 2.373 104 E HA 0.233 4.584 4.350 0.001 0.000 0.267 104 E C 0.597 177.232 176.600 0.058 0.000 1.032 104 E CA -0.150 56.299 56.400 0.083 0.000 0.889 104 E CB 0.562 30.294 29.700 0.053 0.000 0.984 104 E HN 0.738 nan 8.360 nan 0.000 0.425 105 G N 1.931 110.757 108.800 0.044 0.000 2.225 105 G HA2 -0.368 3.593 3.960 0.001 0.000 0.254 105 G HA3 -0.368 3.593 3.960 0.001 0.000 0.254 105 G C 0.159 175.035 174.900 -0.039 0.000 0.988 105 G CA 0.366 45.470 45.100 0.006 0.000 0.625 105 G HN 0.712 nan 8.290 nan 0.000 0.527 106 E N 0.451 120.612 120.200 -0.065 0.000 2.313 106 E HA 0.513 4.863 4.350 0.001 0.000 0.272 106 E C -0.101 176.225 176.600 -0.457 0.000 1.038 106 E CA -0.615 55.640 56.400 -0.241 0.000 0.863 106 E CB 0.524 30.082 29.700 -0.237 0.000 1.060 106 E HN 0.115 nan 8.360 nan 0.000 0.402 107 Q N 2.376 121.888 119.800 -0.481 0.000 2.241 107 Q HA 0.249 4.589 4.340 0.001 0.000 0.254 107 Q C -1.632 174.010 176.000 -0.598 0.000 0.917 107 Q CA -0.305 55.258 55.803 -0.399 0.000 0.919 107 Q CB 0.919 29.545 28.738 -0.187 0.000 1.237 107 Q HN 0.466 nan 8.270 nan 0.000 0.434 108 Y N 1.381 121.696 120.300 0.025 0.000 2.524 108 Y HA 0.537 5.087 4.550 0.001 0.000 0.344 108 Y C 0.171 176.095 175.900 0.041 0.000 1.012 108 Y CA -0.857 57.262 58.100 0.031 0.000 1.068 108 Y CB 1.663 40.145 38.460 0.038 0.000 1.249 108 Y HN 0.371 nan 8.280 nan 0.000 0.468 109 M N 3.599 123.325 119.600 0.210 0.000 2.393 109 M HA 0.380 4.861 4.480 0.001 0.000 0.299 109 M C -1.245 175.145 176.300 0.149 0.000 1.103 109 M CA -0.838 54.542 55.300 0.134 0.000 0.910 109 M CB 1.783 34.450 32.600 0.112 0.000 1.659 109 M HN 0.646 nan 8.290 nan 0.000 0.445 110 F N 2.074 121.990 119.950 -0.056 0.000 2.492 110 F HA 0.969 5.496 4.527 0.000 0.000 0.327 110 F C -1.108 174.589 175.800 -0.171 0.000 1.079 110 F CA -1.121 56.577 58.000 -0.504 0.000 0.967 110 F CB 1.088 39.669 39.000 -0.699 0.000 1.169 110 F HN 0.526 nan 8.300 nan 0.000 0.472 111 F N 0.528 120.400 119.950 -0.130 0.000 2.817 111 F HA 0.605 5.133 4.527 0.001 0.000 0.317 111 F C -1.582 174.357 175.800 0.232 0.000 1.168 111 F CA -1.954 56.095 58.000 0.082 0.000 0.911 111 F CB 0.499 39.492 39.000 -0.013 0.000 1.337 111 F HN 0.853 nan 8.300 nan 0.000 0.464 112 C N 1.149 120.752 119.300 0.505 0.000 2.411 112 C HA 0.715 5.176 4.460 0.001 0.000 0.330 112 C C 1.049 176.277 174.990 0.396 0.000 1.224 112 C CA 0.562 59.826 59.018 0.409 0.000 1.770 112 C CB 0.922 28.851 27.740 0.314 0.000 2.297 112 C HN 1.041 nan 8.230 nan 0.000 0.507 113 T N 1.654 116.404 114.554 0.326 0.000 3.134 113 T HA 0.206 4.557 4.350 0.001 0.000 0.260 113 T C 0.122 174.853 174.700 0.052 0.000 1.027 113 T CA -0.233 62.011 62.100 0.239 0.000 0.913 113 T CB -0.439 68.574 68.868 0.241 0.000 1.046 113 T HN 0.606 nan 8.240 nan 0.000 0.553 114 F N 3.941 123.863 119.950 -0.046 0.000 2.602 114 F HA 0.281 4.808 4.527 0.001 0.000 0.385 114 F C -2.196 173.308 175.800 -0.494 0.000 1.063 114 F CA -2.283 55.484 58.000 -0.389 0.000 1.233 114 F CB 0.321 39.193 39.000 -0.212 0.000 1.067 114 F HN 0.001 nan 8.300 nan 0.000 0.564 115 P HA 0.055 nan 4.420 nan 0.000 0.257 115 P C 0.502 177.690 177.300 -0.186 0.000 1.162 115 P CA 1.800 64.627 63.100 -0.456 0.000 0.762 115 P CB 0.100 31.452 31.700 -0.580 0.000 0.753 116 G N 2.561 111.319 108.800 -0.071 0.000 2.234 116 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 116 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 116 G C 0.895 175.897 174.900 0.170 0.000 0.987 116 G CA 0.360 45.480 45.100 0.034 0.000 0.625 116 G HN 0.698 nan 8.290 nan 0.000 0.532 117 H N 0.556 119.677 119.070 0.086 0.000 2.562 117 H HA 0.143 4.700 4.556 0.000 0.000 0.267 117 H C 2.780 178.125 175.328 0.028 0.000 0.959 117 H CA 0.706 56.782 56.048 0.047 0.000 1.204 117 H CB 0.308 30.106 29.762 0.061 0.000 1.430 117 H HN 0.577 nan 8.280 nan 0.000 0.545 118 S N 1.300 117.093 115.700 0.155 0.000 2.387 118 S HA -0.236 4.235 4.470 0.001 0.000 0.230 118 S C 2.386 177.016 174.600 0.049 0.000 1.035 118 S CA 0.868 59.136 58.200 0.114 0.000 1.014 118 S CB -0.374 62.859 63.200 0.054 0.000 0.836 118 S HN 0.457 nan 8.310 nan 0.000 0.466 119 A N 1.542 124.375 122.820 0.021 0.000 2.019 119 A HA 0.157 4.478 4.320 0.001 0.000 0.219 119 A C 2.181 179.761 177.584 -0.006 0.000 1.164 119 A CA 1.304 53.337 52.037 -0.007 0.000 0.644 119 A CB -0.635 18.360 19.000 -0.007 0.000 0.805 119 A HN 0.570 nan 8.150 nan 0.000 0.449 120 L N -1.842 119.380 121.223 -0.002 0.000 2.513 120 L HA 0.261 4.601 4.340 0.001 0.000 0.222 120 L C 0.587 177.429 176.870 -0.046 0.000 1.096 120 L CA 0.077 54.897 54.840 -0.034 0.000 0.857 120 L CB 0.030 42.049 42.059 -0.067 0.000 1.026 120 L HN 0.275 nan 8.230 nan 0.000 0.469 121 M N 2.473 122.063 119.600 -0.016 0.000 2.065 121 M HA 0.317 4.797 4.480 0.001 0.000 0.308 121 M C -1.004 175.456 176.300 0.268 0.000 0.939 121 M CA -0.268 55.030 55.300 -0.003 0.000 0.890 121 M CB 1.024 33.460 32.600 -0.274 0.000 1.383 121 M HN -0.076 nan 8.290 nan 0.000 0.381 122 K N 1.074 121.586 120.400 0.186 0.000 2.587 122 K HA 0.901 5.222 4.320 0.001 0.000 0.276 122 K C -1.429 174.942 176.600 -0.380 0.000 0.956 122 K CA -0.559 55.701 56.287 -0.046 0.000 0.857 122 K CB 1.721 34.208 32.500 -0.022 0.000 1.431 122 K HN 0.517 nan 8.250 nan 0.000 0.420 123 G N 0.052 108.281 108.800 -0.951 0.000 2.606 123 G HA2 0.571 4.531 3.960 0.001 0.000 0.300 123 G HA3 0.571 4.531 3.960 0.001 0.000 0.300 123 G C -1.395 173.109 174.900 -0.659 0.000 1.360 123 G CA -0.297 44.270 45.100 -0.889 0.000 0.783 123 G HN 0.914 nan 8.290 nan 0.000 0.484 124 T N -1.747 112.704 114.554 -0.172 0.000 2.929 124 T HA 0.745 5.095 4.350 0.001 0.000 0.284 124 T C -0.516 174.371 174.700 0.311 0.000 1.014 124 T CA -0.654 61.485 62.100 0.064 0.000 1.051 124 T CB 1.969 70.872 68.868 0.057 0.000 1.028 124 T HN 0.920 nan 8.240 nan 0.000 0.485 125 L N 1.246 122.655 121.223 0.310 0.000 2.410 125 L HA 0.761 5.102 4.340 0.001 0.000 0.270 125 L C -0.701 176.324 176.870 0.257 0.000 0.983 125 L CA -0.245 54.779 54.840 0.307 0.000 0.822 125 L CB 2.338 44.593 42.059 0.327 0.000 1.285 125 L HN 0.979 nan 8.230 nan 0.000 0.409 126 T N 4.566 119.220 114.554 0.167 0.000 2.909 126 T HA 0.473 4.824 4.350 0.001 0.000 0.299 126 T C -0.887 173.862 174.700 0.082 0.000 1.073 126 T CA -0.515 61.682 62.100 0.161 0.000 0.999 126 T CB 1.163 70.096 68.868 0.108 0.000 1.098 126 T HN 0.555 nan 8.240 nan 0.000 0.477 127 L N 3.453 124.735 121.223 0.099 0.000 2.395 127 L HA 0.620 4.960 4.340 0.001 0.000 0.269 127 L C -0.016 176.873 176.870 0.031 0.000 1.133 127 L CA -0.268 54.594 54.840 0.037 0.000 0.812 127 L CB 1.271 43.371 42.059 0.068 0.000 1.125 127 L HN 0.683 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.405 120.400 0.008 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.507 32.500 0.011 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543