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 2otl_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 0.000 174.825 174.900 -0.124 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 I N -1.531 118.935 120.570 -0.173 0.000 3.322 2 I HA 0.779 4.949 4.170 0.000 0.000 0.296 2 I C 0.147 176.127 176.117 -0.227 0.000 1.101 2 I CA -0.393 60.762 61.300 -0.242 0.000 1.166 2 I CB 1.246 39.010 38.000 -0.393 0.000 1.475 2 I HN 0.384 nan 8.210 nan 0.000 0.665 3 S N -0.154 115.404 115.700 -0.236 0.000 2.627 3 S HA 0.485 4.955 4.470 0.000 0.000 0.283 3 S C -1.211 173.260 174.600 -0.215 0.000 1.127 3 S CA -0.477 57.612 58.200 -0.185 0.000 0.863 3 S CB 1.175 64.338 63.200 -0.062 0.000 1.121 3 S HN 0.463 nan 8.310 nan 0.000 0.479 4 Y N 2.235 122.526 120.300 -0.016 0.000 2.569 4 Y HA 0.046 4.596 4.550 0.000 0.000 0.332 4 Y C 1.882 177.782 175.900 -0.000 0.000 1.120 4 Y CA 0.034 58.145 58.100 0.018 0.000 1.416 4 Y CB 0.231 38.707 38.460 0.027 0.000 1.210 4 Y HN 0.757 nan 8.280 nan 0.000 0.528 5 S N 0.819 116.592 115.700 0.121 0.000 2.603 5 S HA 0.220 4.690 4.470 0.000 0.000 0.220 5 S C 0.078 174.667 174.600 -0.018 0.000 0.967 5 S CA -0.194 58.037 58.200 0.051 0.000 0.920 5 S CB -0.341 62.911 63.200 0.086 0.000 0.773 5 S HN 0.269 nan 8.310 nan 0.000 0.529 6 V N 1.495 121.392 119.914 -0.028 0.000 2.760 6 V HA 0.368 4.488 4.120 0.000 0.000 0.309 6 V C -0.383 175.692 176.094 -0.031 0.000 1.077 6 V CA -1.066 61.165 62.300 -0.115 0.000 0.910 6 V CB 2.008 33.623 31.823 -0.348 0.000 1.008 6 V HN 0.316 nan 8.190 nan 0.000 0.424 7 E N 2.351 122.528 120.200 -0.039 0.000 2.392 7 E HA 0.539 4.889 4.350 0.000 0.000 0.264 7 E C -0.156 176.418 176.600 -0.043 0.000 1.024 7 E CA -0.050 56.332 56.400 -0.029 0.000 0.903 7 E CB 1.270 30.955 29.700 -0.025 0.000 0.963 7 E HN 0.840 nan 8.360 nan 0.000 0.432 8 A N 2.992 125.780 122.820 -0.054 0.000 2.381 8 A HA 0.224 4.544 4.320 0.000 0.000 0.299 8 A C -1.083 176.471 177.584 -0.051 0.000 1.049 8 A CA -0.810 51.189 52.037 -0.065 0.000 0.715 8 A CB 1.252 20.185 19.000 -0.112 0.000 1.222 8 A HN 0.681 nan 8.150 nan 0.000 0.428 9 D N 4.208 124.589 120.400 -0.032 0.000 2.344 9 D HA 0.295 4.935 4.640 0.000 0.000 0.253 9 D C -0.894 175.408 176.300 0.004 0.000 1.255 9 D CA -1.415 52.579 54.000 -0.010 0.000 0.894 9 D CB 1.033 41.833 40.800 0.001 0.000 1.067 9 D HN 0.266 nan 8.370 nan 0.000 0.492 10 P HA -0.174 nan 4.420 nan 0.000 0.220 10 P C 0.279 177.652 177.300 0.121 0.000 1.144 10 P CA 1.018 64.142 63.100 0.040 0.000 0.800 10 P CB 0.347 32.058 31.700 0.019 0.000 0.772 11 D N -0.260 120.205 120.400 0.109 0.000 2.277 11 D HA -0.031 4.609 4.640 0.000 0.000 0.208 11 D C 1.050 177.538 176.300 0.313 0.000 0.962 11 D CA 1.487 55.576 54.000 0.148 0.000 0.865 11 D CB 0.000 40.842 40.800 0.070 0.000 0.939 11 D HN 0.358 nan 8.370 nan 0.000 0.510 12 T N -2.074 112.626 114.554 0.243 0.000 3.571 12 T HA 0.296 4.646 4.350 0.000 0.000 0.292 12 T C -0.046 174.584 174.700 -0.116 0.000 0.994 12 T CA -0.505 61.704 62.100 0.183 0.000 0.996 12 T CB 0.615 69.539 68.868 0.093 0.000 1.185 12 T HN -0.286 nan 8.240 nan 0.000 0.482 13 T N 1.558 116.025 114.554 -0.146 0.000 2.956 13 T HA 0.753 5.103 4.350 0.000 0.000 0.312 13 T C -1.276 173.284 174.700 -0.235 0.000 1.151 13 T CA -0.508 61.447 62.100 -0.241 0.000 1.024 13 T CB 1.816 70.621 68.868 -0.106 0.000 1.140 13 T HN 0.598 nan 8.240 nan 0.000 0.473 14 A N 2.912 125.580 122.820 -0.254 0.000 2.374 14 A HA 0.901 5.221 4.320 0.000 0.000 0.317 14 A C -0.707 176.826 177.584 -0.085 0.000 1.094 14 A CA -0.735 51.224 52.037 -0.130 0.000 0.765 14 A CB 1.264 20.178 19.000 -0.143 0.000 1.268 14 A HN 0.711 nan 8.150 nan 0.000 0.438 15 K N -0.201 120.170 120.400 -0.049 0.000 2.400 15 K HA 0.855 5.175 4.320 0.000 0.000 0.246 15 K C -0.919 175.736 176.600 0.091 0.000 0.995 15 K CA -0.598 55.673 56.287 -0.027 0.000 0.840 15 K CB 2.659 35.009 32.500 -0.250 0.000 1.293 15 K HN 1.131 nan 8.250 nan 0.000 0.445 16 A N 1.721 124.666 122.820 0.207 0.000 2.594 16 A HA 0.670 4.990 4.320 0.000 0.000 0.296 16 A C -1.621 176.047 177.584 0.139 0.000 1.056 16 A CA -0.712 51.415 52.037 0.150 0.000 0.693 16 A CB 1.337 20.378 19.000 0.069 0.000 1.278 16 A HN 0.592 nan 8.150 nan 0.000 0.408 17 M N 1.525 121.154 119.600 0.048 0.000 2.520 17 M HA 0.519 4.999 4.480 0.000 0.000 0.283 17 M C -1.577 174.680 176.300 -0.072 0.000 1.237 17 M CA -0.378 54.892 55.300 -0.050 0.000 0.885 17 M CB 2.353 34.882 32.600 -0.119 0.000 1.727 17 M HN 0.616 nan 8.290 nan 0.000 0.468 18 L N 2.132 123.289 121.223 -0.110 0.000 2.334 18 L HA 0.662 5.002 4.340 0.000 0.000 0.276 18 L C -0.565 176.255 176.870 -0.084 0.000 1.014 18 L CA -1.062 53.716 54.840 -0.102 0.000 0.815 18 L CB 1.582 43.550 42.059 -0.151 0.000 1.268 18 L HN 0.554 nan 8.230 nan 0.000 0.428 19 R N 2.040 122.502 120.500 -0.063 0.000 2.534 19 R HA 0.268 4.608 4.340 0.000 0.000 0.301 19 R C -0.295 175.978 176.300 -0.045 0.000 0.961 19 R CA -0.722 55.344 56.100 -0.057 0.000 0.871 19 R CB 1.518 31.787 30.300 -0.051 0.000 1.170 19 R HN 0.646 nan 8.270 nan 0.000 0.446 20 E N 1.362 121.534 120.200 -0.048 0.000 2.294 20 E HA -0.251 4.099 4.350 0.000 0.000 0.228 20 E C -0.371 176.212 176.600 -0.028 0.000 1.253 20 E CA 0.706 57.081 56.400 -0.041 0.000 0.716 20 E CB -0.498 29.179 29.700 -0.038 0.000 1.184 20 E HN 0.234 nan 8.360 nan 0.000 0.374 21 R N 1.109 121.596 120.500 -0.022 0.000 2.442 21 R HA 0.080 4.420 4.340 0.000 0.000 0.291 21 R C 0.479 176.781 176.300 0.003 0.000 1.069 21 R CA 0.258 56.356 56.100 -0.005 0.000 1.022 21 R CB 0.383 30.685 30.300 0.003 0.000 0.976 21 R HN 0.315 nan 8.270 nan 0.000 0.443 22 Q N 4.494 124.298 119.800 0.006 0.000 2.472 22 Q HA 0.266 4.606 4.340 0.000 0.000 0.227 22 Q C 0.117 176.128 176.000 0.020 0.000 1.156 22 Q CA 0.128 55.934 55.803 0.004 0.000 0.924 22 Q CB 0.464 29.203 28.738 0.003 0.000 1.354 22 Q HN 0.486 nan 8.270 nan 0.000 0.525 23 M N -1.661 117.954 119.600 0.025 0.000 2.732 23 M HA 0.407 4.887 4.480 0.000 0.000 0.272 23 M C -0.706 175.605 176.300 0.017 0.000 1.203 23 M CA -1.038 54.287 55.300 0.043 0.000 0.841 23 M CB 1.712 34.369 32.600 0.095 0.000 1.685 23 M HN 0.097 nan 8.290 nan 0.000 0.492 24 S N 0.755 116.429 115.700 -0.044 0.000 2.546 24 S HA 0.104 4.574 4.470 0.000 0.000 0.290 24 S C 0.335 174.910 174.600 -0.042 0.000 1.262 24 S CA -0.274 57.810 58.200 -0.193 0.000 1.083 24 S CB -0.029 62.739 63.200 -0.720 0.000 0.859 24 S HN 0.652 nan 8.310 nan 0.000 0.495 25 F N 5.650 125.488 119.950 -0.186 0.000 2.206 25 F HA 0.118 4.645 4.527 0.000 0.000 0.298 25 F C 1.810 177.515 175.800 -0.158 0.000 1.090 25 F CA 1.380 59.305 58.000 -0.125 0.000 1.323 25 F CB -0.359 38.564 39.000 -0.128 0.000 1.028 25 F HN 0.682 nan 8.300 nan 0.000 0.492 26 K N -0.752 119.398 120.400 -0.417 0.000 2.148 26 K HA -0.159 4.161 4.320 0.000 0.000 0.204 26 K C 1.920 178.311 176.600 -0.350 0.000 1.050 26 K CA 1.751 57.698 56.287 -0.567 0.000 0.942 26 K CB -0.483 31.570 32.500 -0.746 0.000 0.724 26 K HN 0.494 nan 8.250 nan 0.000 0.446 27 H N -0.345 118.534 119.070 -0.319 0.000 2.395 27 H HA 0.013 4.569 4.556 0.000 0.000 0.299 27 H C 2.212 177.403 175.328 -0.228 0.000 1.070 27 H CA 0.638 56.521 56.048 -0.276 0.000 1.356 27 H CB 0.332 30.057 29.762 -0.063 0.000 1.401 27 H HN 0.091 nan 8.280 nan 0.000 0.524 28 S N 0.959 116.654 115.700 -0.007 0.000 2.356 28 S HA -0.142 4.328 4.470 0.000 0.000 0.223 28 S C 1.900 176.431 174.600 -0.115 0.000 1.032 28 S CA 1.139 59.370 58.200 0.052 0.000 1.005 28 S CB -0.066 63.304 63.200 0.283 0.000 0.867 28 S HN 0.410 nan 8.310 nan 0.000 0.449 29 K N 1.727 121.961 120.400 -0.275 0.000 2.074 29 K HA -0.086 4.234 4.320 0.000 0.000 0.209 29 K C 2.416 178.869 176.600 -0.245 0.000 1.048 29 K CA 1.352 57.460 56.287 -0.297 0.000 0.926 29 K CB -0.420 31.835 32.500 -0.409 0.000 0.713 29 K HN 0.358 nan 8.250 nan 0.000 0.444 30 A N 1.500 124.157 122.820 -0.273 0.000 1.933 30 A HA -0.135 4.185 4.320 0.000 0.000 0.218 30 A C 2.151 179.628 177.584 -0.180 0.000 1.175 30 A CA 1.275 53.169 52.037 -0.238 0.000 0.628 30 A CB -0.522 18.275 19.000 -0.339 0.000 0.814 30 A HN 0.182 nan 8.150 nan 0.000 0.444 31 I N -0.624 119.789 120.570 -0.261 0.000 2.193 31 I HA -0.189 3.981 4.170 0.000 0.000 0.240 31 I C 3.016 178.929 176.117 -0.341 0.000 1.084 31 I CA 0.852 61.935 61.300 -0.362 0.000 1.365 31 I CB -0.484 37.041 38.000 -0.792 0.000 1.064 31 I HN 0.341 nan 8.210 nan 0.000 0.410 32 A N 1.205 123.836 122.820 -0.314 0.000 1.859 32 A HA -0.310 4.010 4.320 0.000 0.000 0.217 32 A C 2.436 179.962 177.584 -0.096 0.000 1.198 32 A CA 2.314 54.309 52.037 -0.070 0.000 0.629 32 A CB -0.924 18.105 19.000 0.048 0.000 0.830 32 A HN 0.384 nan 8.150 nan 0.000 0.446 33 R N -0.384 120.040 120.500 -0.128 0.000 2.134 33 R HA -0.284 4.056 4.340 0.000 0.000 0.248 33 R C 2.137 178.357 176.300 -0.133 0.000 1.143 33 R CA 2.384 58.406 56.100 -0.131 0.000 0.957 33 R CB -0.331 29.871 30.300 -0.163 0.000 0.867 33 R HN 0.579 nan 8.270 nan 0.000 0.441 34 E N 0.816 120.928 120.200 -0.147 0.000 2.072 34 E HA -0.138 4.212 4.350 0.000 0.000 0.190 34 E C 1.923 178.383 176.600 -0.234 0.000 0.982 34 E CA 1.712 58.002 56.400 -0.183 0.000 0.803 34 E CB -0.253 29.357 29.700 -0.150 0.000 0.755 34 E HN 0.670 nan 8.360 nan 0.000 0.453 35 I N -1.586 118.877 120.570 -0.178 0.000 3.428 35 I HA 0.089 4.259 4.170 0.000 0.000 0.286 35 I C 0.997 177.067 176.117 -0.079 0.000 1.287 35 I CA -0.015 61.201 61.300 -0.141 0.000 1.396 35 I CB -0.261 37.723 38.000 -0.026 0.000 1.062 35 I HN -0.143 nan 8.210 nan 0.000 0.471 36 K N 2.159 122.517 120.400 -0.069 0.000 2.448 36 K HA 0.238 4.558 4.320 0.000 0.000 0.278 36 K C 1.212 177.784 176.600 -0.046 0.000 1.009 36 K CA 1.116 57.379 56.287 -0.039 0.000 0.995 36 K CB 0.355 32.835 32.500 -0.035 0.000 0.917 36 K HN 0.483 nan 8.250 nan 0.000 0.481 37 G N 2.980 111.765 108.800 -0.024 0.000 2.268 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 37 G C -0.052 174.829 174.900 -0.032 0.000 1.010 37 G CA 0.254 45.338 45.100 -0.027 0.000 0.618 37 G HN 0.611 nan 8.290 nan 0.000 0.516 38 K N 0.588 120.962 120.400 -0.043 0.000 2.149 38 K HA 0.478 4.798 4.320 0.000 0.000 0.245 38 K C 0.234 176.826 176.600 -0.014 0.000 1.024 38 K CA 0.138 56.401 56.287 -0.040 0.000 0.899 38 K CB 0.411 32.873 32.500 -0.062 0.000 1.038 38 K HN 0.090 nan 8.250 nan 0.000 0.496 39 T N 0.511 115.062 114.554 -0.005 0.000 2.909 39 T HA 0.193 4.543 4.350 0.000 0.000 0.289 39 T C 1.298 176.010 174.700 0.020 0.000 1.005 39 T CA -0.053 62.050 62.100 0.006 0.000 1.084 39 T CB 1.382 70.256 68.868 0.009 0.000 0.975 39 T HN 0.628 nan 8.240 nan 0.000 0.509 40 A N 3.482 126.315 122.820 0.022 0.000 1.903 40 A HA -0.081 4.239 4.320 0.000 0.000 0.219 40 A C 2.389 180.002 177.584 0.049 0.000 1.191 40 A CA 2.479 54.539 52.037 0.037 0.000 0.638 40 A CB -1.369 17.649 19.000 0.030 0.000 0.823 40 A HN 0.938 nan 8.150 nan 0.000 0.451 41 G N -0.852 107.973 108.800 0.042 0.000 2.402 41 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 41 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 41 G C 1.416 176.350 174.900 0.056 0.000 1.162 41 G CA 0.952 46.080 45.100 0.047 0.000 0.777 41 G HN 0.678 nan 8.290 nan 0.000 0.539 42 E N 0.610 120.839 120.200 0.049 0.000 2.085 42 E HA -0.089 4.261 4.350 0.000 0.000 0.194 42 E C 2.928 179.586 176.600 0.096 0.000 0.994 42 E CA 0.824 57.257 56.400 0.056 0.000 0.801 42 E CB -0.204 29.511 29.700 0.025 0.000 0.743 42 E HN 0.412 nan 8.360 nan 0.000 0.453 43 A N 1.013 123.886 122.820 0.088 0.000 1.902 43 A HA -0.156 4.164 4.320 0.000 0.000 0.217 43 A C 2.535 180.223 177.584 0.173 0.000 1.181 43 A CA 1.300 53.419 52.037 0.137 0.000 0.623 43 A CB -0.715 18.349 19.000 0.106 0.000 0.818 43 A HN 0.116 nan 8.150 nan 0.000 0.443 44 V N 0.846 120.831 119.914 0.120 0.000 2.261 44 V HA -0.267 3.853 4.120 0.000 0.000 0.246 44 V C 2.188 178.336 176.094 0.090 0.000 1.047 44 V CA 2.326 64.686 62.300 0.100 0.000 1.015 44 V CB -0.912 30.956 31.823 0.074 0.000 0.642 44 V HN 0.511 nan 8.190 nan 0.000 0.446 45 D N -1.096 119.359 120.400 0.092 0.000 2.149 45 D HA -0.207 4.433 4.640 0.000 0.000 0.198 45 D C 1.901 178.254 176.300 0.088 0.000 0.990 45 D CA 1.634 55.681 54.000 0.078 0.000 0.839 45 D CB -0.340 40.506 40.800 0.077 0.000 0.948 45 D HN 0.583 nan 8.370 nan 0.000 0.460 46 Y N 1.671 121.983 120.300 0.020 0.000 2.070 46 Y HA -0.155 4.395 4.550 0.000 0.000 0.279 46 Y C 2.262 178.174 175.900 0.019 0.000 1.134 46 Y CA 1.376 59.485 58.100 0.015 0.000 1.113 46 Y CB -0.599 37.863 38.460 0.005 0.000 0.981 46 Y HN -0.117 nan 8.280 nan 0.000 0.487 47 L N 0.109 121.296 121.223 -0.060 0.000 2.127 47 L HA -0.238 4.102 4.340 0.000 0.000 0.211 47 L C 2.245 179.052 176.870 -0.105 0.000 1.089 47 L CA 1.851 56.619 54.840 -0.121 0.000 0.757 47 L CB -0.656 41.432 42.059 0.047 0.000 0.899 47 L HN 0.388 nan 8.230 nan 0.000 0.434 48 E N 0.115 120.285 120.200 -0.052 0.000 2.152 48 E HA -0.125 4.225 4.350 0.000 0.000 0.192 48 E C 2.322 178.884 176.600 -0.064 0.000 0.983 48 E CA 0.931 57.310 56.400 -0.034 0.000 0.818 48 E CB -0.059 29.639 29.700 -0.003 0.000 0.758 48 E HN 0.488 nan 8.360 nan 0.000 0.467 49 A N 0.912 123.674 122.820 -0.097 0.000 1.968 49 A HA -0.093 4.227 4.320 0.000 0.000 0.217 49 A C 2.437 179.949 177.584 -0.119 0.000 1.169 49 A CA 0.786 52.766 52.037 -0.096 0.000 0.638 49 A CB -0.397 18.552 19.000 -0.084 0.000 0.812 49 A HN 0.085 nan 8.150 nan 0.000 0.446 50 V N 0.274 120.058 119.914 -0.217 0.000 2.307 50 V HA -0.256 3.864 4.120 0.000 0.000 0.245 50 V C 2.408 178.488 176.094 -0.024 0.000 1.045 50 V CA 1.994 64.210 62.300 -0.139 0.000 1.024 50 V CB -0.674 30.969 31.823 -0.301 0.000 0.651 50 V HN 0.572 nan 8.190 nan 0.000 0.449 51 I N 0.092 120.629 120.570 -0.055 0.000 2.208 51 I HA -0.254 3.916 4.170 0.000 0.000 0.245 51 I C 2.577 178.662 176.117 -0.053 0.000 1.097 51 I CA 1.744 63.027 61.300 -0.030 0.000 1.363 51 I CB -0.282 37.707 38.000 -0.019 0.000 1.051 51 I HN 0.342 nan 8.210 nan 0.000 0.413 52 E N 0.989 121.149 120.200 -0.066 0.000 2.274 52 E HA -0.075 4.275 4.350 0.000 0.000 0.194 52 E C 1.343 177.855 176.600 -0.147 0.000 0.996 52 E CA 0.946 57.296 56.400 -0.083 0.000 0.840 52 E CB -0.120 29.542 29.700 -0.063 0.000 0.772 52 E HN 0.459 nan 8.360 nan 0.000 0.491 53 G N 0.229 108.921 108.800 -0.181 0.000 2.140 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.211 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.211 53 G C 0.411 175.139 174.900 -0.286 0.000 1.013 53 G CA 0.378 45.208 45.100 -0.450 0.000 0.705 53 G HN 0.341 nan 8.290 nan 0.000 0.508 54 D N -0.762 119.596 120.400 -0.069 0.000 2.388 54 D HA 0.143 4.783 4.640 0.000 0.000 0.208 54 D C 0.895 177.247 176.300 0.087 0.000 1.035 54 D CA 0.735 54.734 54.000 -0.001 0.000 0.875 54 D CB 0.555 41.344 40.800 -0.018 0.000 0.984 54 D HN 0.412 nan 8.370 nan 0.000 0.508 55 Q N 1.002 120.864 119.800 0.103 0.000 2.325 55 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 55 Q C -2.649 173.383 176.000 0.053 0.000 1.020 55 Q CA -1.929 53.913 55.803 0.065 0.000 0.785 55 Q CB 3.189 31.872 28.738 -0.092 0.000 1.259 55 Q HN -0.053 nan 8.270 nan 0.000 0.452 56 P HA 0.215 nan 4.420 nan 0.000 0.288 56 P C -0.861 176.334 177.300 -0.176 0.000 1.267 56 P CA -0.468 62.390 63.100 -0.404 0.000 0.815 56 P CB 1.428 32.881 31.700 -0.413 0.000 0.989 57 V N 5.295 125.066 119.914 -0.238 0.000 2.406 57 V HA 0.207 4.327 4.120 0.000 0.000 0.272 57 V C -2.049 174.080 176.094 0.059 0.000 1.043 57 V CA -1.975 60.342 62.300 0.028 0.000 0.915 57 V CB 0.767 32.655 31.823 0.108 0.000 0.988 57 V HN 0.511 nan 8.190 nan 0.000 0.466 58 P HA 0.084 nan 4.420 nan 0.000 0.263 58 P C -0.618 176.874 177.300 0.319 0.000 1.195 58 P CA 0.462 63.658 63.100 0.161 0.000 0.762 58 P CB 0.041 31.766 31.700 0.042 0.000 0.799 59 F N 3.627 123.601 119.950 0.039 0.000 2.291 59 F HA 0.233 4.760 4.527 0.000 0.000 0.368 59 F C 1.425 177.247 175.800 0.036 0.000 1.085 59 F CA -0.484 57.531 58.000 0.025 0.000 1.165 59 F CB 0.869 39.922 39.000 0.088 0.000 1.429 59 F HN 0.243 nan 8.300 nan 0.000 0.503 60 K N 1.379 121.652 120.400 -0.212 0.000 2.323 60 K HA -0.027 4.293 4.320 0.000 0.000 0.197 60 K C 1.473 177.873 176.600 -0.334 0.000 1.043 60 K CA 0.390 56.284 56.287 -0.654 0.000 0.997 60 K CB 0.444 32.267 32.500 -1.128 0.000 0.807 60 K HN 0.576 nan 8.250 nan 0.000 0.497 61 Q N -0.194 119.424 119.800 -0.302 0.000 2.581 61 Q HA 0.032 4.372 4.340 0.000 0.000 0.222 61 Q C 0.195 175.968 176.000 -0.377 0.000 0.904 61 Q CA 0.162 55.729 55.803 -0.394 0.000 0.923 61 Q CB 0.793 29.159 28.738 -0.620 0.000 1.117 61 Q HN 0.310 nan 8.270 nan 0.000 0.618 62 H N 1.908 120.925 119.070 -0.087 0.000 2.588 62 H HA 0.139 4.695 4.556 0.000 0.000 0.223 62 H C -0.276 175.111 175.328 0.098 0.000 1.804 62 H CA -0.013 56.007 56.048 -0.047 0.000 1.269 62 H CB -0.091 29.572 29.762 -0.165 0.000 1.670 62 H HN 0.413 nan 8.280 nan 0.000 0.539 63 N N -0.425 118.420 118.700 0.241 0.000 2.184 63 N HA -0.084 4.656 4.740 0.000 0.000 0.206 63 N C 0.103 175.752 175.510 0.232 0.000 1.151 63 N CA -0.304 52.940 53.050 0.323 0.000 0.878 63 N CB 0.082 38.800 38.487 0.384 0.000 1.014 63 N HN 0.076 nan 8.380 nan 0.000 0.512 64 S N -0.229 115.579 115.700 0.181 0.000 2.555 64 S HA 0.399 4.869 4.470 0.000 0.000 0.293 64 S C 1.410 176.080 174.600 0.116 0.000 1.248 64 S CA 0.145 58.422 58.200 0.129 0.000 1.096 64 S CB -0.057 63.205 63.200 0.104 0.000 0.881 64 S HN 0.719 nan 8.310 nan 0.000 0.498 65 G N 1.731 110.583 108.800 0.087 0.000 2.179 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 65 G C 0.082 175.017 174.900 0.060 0.000 0.977 65 G CA -0.080 45.056 45.100 0.060 0.000 0.641 65 G HN 1.148 nan 8.290 nan 0.000 0.533 66 V N 1.726 121.698 119.914 0.097 0.000 2.508 66 V HA 0.563 4.683 4.120 0.000 0.000 0.281 66 V C 1.496 177.623 176.094 0.055 0.000 1.041 66 V CA 0.148 62.495 62.300 0.078 0.000 1.016 66 V CB 1.069 32.963 31.823 0.118 0.000 0.984 66 V HN 0.714 nan 8.190 nan 0.000 0.478 67 G N 3.184 111.989 108.800 0.008 0.000 2.544 67 G HA2 0.209 4.169 3.960 0.000 0.000 0.242 67 G HA3 0.209 4.169 3.960 0.000 0.000 0.242 67 G C -0.198 174.751 174.900 0.081 0.000 1.247 67 G CA -0.368 44.722 45.100 -0.017 0.000 0.840 67 G HN 0.837 nan 8.290 nan 0.000 0.578 68 H N 0.637 119.662 119.070 -0.074 0.000 2.707 68 H HA 0.201 4.757 4.556 0.000 0.000 0.359 68 H C -0.104 175.181 175.328 -0.071 0.000 1.113 68 H CA -0.205 55.787 56.048 -0.092 0.000 1.422 68 H CB 0.960 30.660 29.762 -0.103 0.000 1.443 68 H HN 0.094 nan 8.280 nan 0.000 0.591 69 K N 1.747 122.163 120.400 0.027 0.000 2.413 69 K HA 0.087 4.407 4.320 0.000 0.000 0.257 69 K C 0.823 177.420 176.600 -0.005 0.000 0.946 69 K CA -0.348 55.938 56.287 -0.002 0.000 0.823 69 K CB 1.989 34.450 32.500 -0.065 0.000 1.109 69 K HN 0.741 nan 8.250 nan 0.000 0.427 70 S N 2.658 118.367 115.700 0.014 0.000 2.359 70 S HA -0.204 4.266 4.470 0.000 0.000 0.224 70 S C 1.404 176.009 174.600 0.009 0.000 1.035 70 S CA 1.136 59.341 58.200 0.008 0.000 1.018 70 S CB -0.142 63.068 63.200 0.016 0.000 0.876 70 S HN 0.587 nan 8.310 nan 0.000 0.448 71 K N 0.816 121.229 120.400 0.022 0.000 2.442 71 K HA 0.104 4.425 4.320 0.000 0.000 0.198 71 K C -0.100 176.517 176.600 0.029 0.000 1.044 71 K CA 0.362 56.667 56.287 0.030 0.000 0.948 71 K CB -0.324 32.206 32.500 0.050 0.000 0.762 71 K HN 0.259 nan 8.250 nan 0.000 0.472 72 V N 2.477 122.401 119.914 0.016 0.000 2.470 72 V HA -0.011 4.109 4.120 0.000 0.000 0.276 72 V C -0.224 175.892 176.094 0.037 0.000 1.040 72 V CA -0.333 61.989 62.300 0.036 0.000 1.008 72 V CB 0.930 32.783 31.823 0.050 0.000 0.990 72 V HN 0.110 nan 8.190 nan 0.000 0.477 73 D N 3.640 124.069 120.400 0.048 0.000 2.198 73 D HA 0.550 5.190 4.640 0.000 0.000 0.245 73 D C 0.994 177.336 176.300 0.070 0.000 1.079 73 D CA 1.008 55.032 54.000 0.040 0.000 0.854 73 D CB 1.385 42.200 40.800 0.025 0.000 1.148 73 D HN 0.744 nan 8.370 nan 0.000 0.456 74 G N 3.313 112.152 108.800 0.064 0.000 2.234 74 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 74 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 74 G C 0.052 175.085 174.900 0.221 0.000 0.987 74 G CA 0.393 45.554 45.100 0.102 0.000 0.625 74 G HN 0.507 nan 8.290 nan 0.000 0.532 75 W N -0.019 121.236 121.300 -0.076 0.000 3.165 75 W HA 0.465 5.125 4.660 0.000 0.000 0.351 75 W C 0.058 176.485 176.519 -0.153 0.000 1.164 75 W CA 0.374 57.659 57.345 -0.100 0.000 1.074 75 W CB 1.274 30.689 29.460 -0.076 0.000 1.499 75 W HN 0.084 nan 8.180 nan 0.000 0.600 76 D N 0.460 120.340 120.400 -0.867 0.000 2.753 76 D HA 0.207 4.847 4.640 0.000 0.000 0.291 76 D C 0.349 176.363 176.300 -0.477 0.000 1.075 76 D CA 0.155 53.680 54.000 -0.791 0.000 0.946 76 D CB -0.522 39.435 40.800 -1.404 0.000 1.376 76 D HN 0.254 nan 8.370 nan 0.000 0.482 77 A N -0.054 122.550 122.820 -0.360 0.000 2.354 77 A HA 0.698 5.018 4.320 0.000 0.000 0.269 77 A C 0.477 178.132 177.584 0.118 0.000 1.109 77 A CA 0.312 52.370 52.037 0.035 0.000 0.800 77 A CB 0.653 19.767 19.000 0.191 0.000 1.045 77 A HN 0.503 nan 8.150 nan 0.000 0.489 78 G N 0.823 109.542 108.800 -0.135 0.000 2.632 78 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 78 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 78 G C -0.999 173.419 174.900 -0.803 0.000 1.465 78 G CA -0.742 44.114 45.100 -0.407 0.000 0.824 78 G HN 0.797 nan 8.290 nan 0.000 0.509 79 R N -1.312 118.445 120.500 -1.239 0.000 2.962 79 R HA 0.492 4.832 4.340 0.000 0.000 0.256 79 R C -1.335 174.355 176.300 -1.016 0.000 1.199 79 R CA -0.908 54.523 56.100 -1.116 0.000 1.012 79 R CB 1.530 31.176 30.300 -1.091 0.000 1.289 79 R HN 0.503 nan 8.270 nan 0.000 0.462 80 Y N 0.227 120.355 120.300 -0.287 0.000 2.658 80 Y HA 0.302 4.852 4.550 0.000 0.000 0.362 80 Y C -2.145 173.666 175.900 -0.147 0.000 1.017 80 Y CA -2.166 55.824 58.100 -0.184 0.000 1.134 80 Y CB 0.674 39.049 38.460 -0.142 0.000 1.144 80 Y HN 0.200 nan 8.280 nan 0.000 0.655 81 P HA -0.010 nan 4.420 nan 0.000 0.262 81 P C 0.526 177.840 177.300 0.023 0.000 1.455 81 P CA 0.312 63.364 63.100 -0.080 0.000 1.217 81 P CB 0.275 31.896 31.700 -0.132 0.000 1.625 82 E N 2.555 122.786 120.200 0.051 0.000 2.158 82 E HA -0.174 4.176 4.350 0.000 0.000 0.191 82 E C 1.645 178.292 176.600 0.078 0.000 0.982 82 E CA 0.787 57.219 56.400 0.053 0.000 0.823 82 E CB -0.173 29.550 29.700 0.039 0.000 0.766 82 E HN 0.233 nan 8.360 nan 0.000 0.468 83 K N 0.721 121.185 120.400 0.107 0.000 2.007 83 K HA 0.003 4.323 4.320 0.000 0.000 0.206 83 K C 2.213 178.903 176.600 0.150 0.000 1.047 83 K CA 1.164 57.521 56.287 0.117 0.000 0.937 83 K CB -0.301 32.273 32.500 0.123 0.000 0.718 83 K HN 0.197 nan 8.250 nan 0.000 0.438 84 A N 0.384 123.319 122.820 0.192 0.000 2.015 84 A HA -0.087 4.233 4.320 0.000 0.000 0.219 84 A C 2.058 179.814 177.584 0.287 0.000 1.163 84 A CA 1.765 53.955 52.037 0.256 0.000 0.646 84 A CB -0.368 18.791 19.000 0.264 0.000 0.806 84 A HN 0.330 nan 8.150 nan 0.000 0.448 85 S N -0.386 115.407 115.700 0.155 0.000 2.371 85 S HA -0.076 4.394 4.470 0.000 0.000 0.224 85 S C 1.884 176.587 174.600 0.171 0.000 1.029 85 S CA 1.285 59.560 58.200 0.124 0.000 0.978 85 S CB -0.150 63.069 63.200 0.031 0.000 0.833 85 S HN 0.635 nan 8.310 nan 0.000 0.466 86 K N 1.380 121.858 120.400 0.131 0.000 2.209 86 K HA 0.033 4.353 4.320 0.000 0.000 0.204 86 K C 2.191 178.864 176.600 0.122 0.000 1.048 86 K CA 1.071 57.421 56.287 0.106 0.000 0.940 86 K CB -0.202 32.344 32.500 0.077 0.000 0.729 86 K HN 0.322 nan 8.250 nan 0.000 0.451 87 A N 0.370 123.287 122.820 0.162 0.000 1.970 87 A HA -0.054 4.266 4.320 0.000 0.000 0.216 87 A C 1.746 179.385 177.584 0.091 0.000 1.170 87 A CA 0.876 52.981 52.037 0.115 0.000 0.645 87 A CB -0.414 18.657 19.000 0.118 0.000 0.816 87 A HN 0.158 nan 8.150 nan 0.000 0.447 88 F N 0.011 119.988 119.950 0.045 0.000 2.325 88 F HA 0.035 4.562 4.527 0.000 0.000 0.299 88 F C 1.943 177.769 175.800 0.043 0.000 1.090 88 F CA 0.809 58.837 58.000 0.045 0.000 1.392 88 F CB -0.196 38.836 39.000 0.054 0.000 1.053 88 F HN 0.096 nan 8.300 nan 0.000 0.521 89 L N -0.649 120.693 121.223 0.199 0.000 2.156 89 L HA -0.184 4.156 4.340 0.000 0.000 0.208 89 L C 1.847 178.762 176.870 0.074 0.000 1.095 89 L CA 0.934 55.848 54.840 0.123 0.000 0.770 89 L CB -0.490 41.628 42.059 0.098 0.000 0.914 89 L HN 0.005 nan 8.230 nan 0.000 0.439 90 D N -0.099 120.333 120.400 0.053 0.000 2.149 90 D HA -0.153 4.487 4.640 0.000 0.000 0.201 90 D C 2.030 178.333 176.300 0.004 0.000 0.972 90 D CA 0.897 54.911 54.000 0.023 0.000 0.835 90 D CB -0.023 40.783 40.800 0.010 0.000 0.966 90 D HN 0.122 nan 8.370 nan 0.000 0.476 91 L N 0.294 121.502 121.223 -0.025 0.000 2.141 91 L HA -0.046 4.294 4.340 0.000 0.000 0.209 91 L C 1.952 178.823 176.870 0.000 0.000 1.094 91 L CA 1.261 56.068 54.840 -0.055 0.000 0.763 91 L CB -0.226 41.722 42.059 -0.184 0.000 0.908 91 L HN 0.000 nan 8.230 nan 0.000 0.437 92 L N -0.936 120.310 121.223 0.038 0.000 2.162 92 L HA -0.102 4.238 4.340 0.000 0.000 0.205 92 L C 2.501 179.399 176.870 0.047 0.000 1.086 92 L CA 1.175 56.049 54.840 0.057 0.000 0.778 92 L CB -0.436 41.677 42.059 0.089 0.000 0.928 92 L HN 0.383 nan 8.230 nan 0.000 0.446 93 E N 0.662 120.888 120.200 0.043 0.000 2.077 93 E HA -0.285 4.065 4.350 0.000 0.000 0.193 93 E C 1.861 178.480 176.600 0.032 0.000 0.989 93 E CA 1.735 58.158 56.400 0.037 0.000 0.800 93 E CB 0.057 29.776 29.700 0.033 0.000 0.746 93 E HN 0.405 nan 8.360 nan 0.000 0.452 94 N N -0.043 118.673 118.700 0.026 0.000 2.135 94 N HA -0.119 4.621 4.740 0.000 0.000 0.186 94 N C 1.709 177.241 175.510 0.037 0.000 1.027 94 N CA 1.734 54.799 53.050 0.025 0.000 0.849 94 N CB -0.229 38.268 38.487 0.017 0.000 1.002 94 N HN 0.235 nan 8.380 nan 0.000 0.425 95 A N 0.080 122.922 122.820 0.037 0.000 1.883 95 A HA -0.104 4.216 4.320 0.000 0.000 0.217 95 A C 2.338 179.948 177.584 0.042 0.000 1.186 95 A CA 1.762 53.823 52.037 0.039 0.000 0.624 95 A CB -1.025 17.994 19.000 0.033 0.000 0.822 95 A HN 0.203 nan 8.150 nan 0.000 0.444 96 V N -0.143 119.797 119.914 0.044 0.000 2.515 96 V HA -0.136 3.984 4.120 0.000 0.000 0.250 96 V C 2.697 178.833 176.094 0.070 0.000 1.058 96 V CA 1.714 64.045 62.300 0.052 0.000 1.064 96 V CB -1.295 30.557 31.823 0.049 0.000 0.675 96 V HN 0.634 nan 8.190 nan 0.000 0.461 97 G N 0.204 109.041 108.800 0.062 0.000 2.414 97 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 97 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 97 G C 1.355 176.315 174.900 0.101 0.000 1.188 97 G CA 0.959 46.099 45.100 0.066 0.000 0.783 97 G HN 0.587 nan 8.290 nan 0.000 0.537 98 N N 1.018 119.774 118.700 0.094 0.000 2.137 98 N HA -0.131 4.609 4.740 0.000 0.000 0.190 98 N C 2.515 178.140 175.510 0.192 0.000 1.017 98 N CA 0.824 53.953 53.050 0.132 0.000 0.859 98 N CB -0.148 38.398 38.487 0.098 0.000 1.002 98 N HN 0.370 nan 8.380 nan 0.000 0.428 99 A N 1.514 124.437 122.820 0.171 0.000 1.873 99 A HA -0.167 4.153 4.320 0.000 0.000 0.215 99 A C 1.755 179.522 177.584 0.305 0.000 1.186 99 A CA 1.506 53.700 52.037 0.261 0.000 0.616 99 A CB -0.290 18.785 19.000 0.124 0.000 0.823 99 A HN 0.125 nan 8.150 nan 0.000 0.442 100 D N -1.209 119.310 120.400 0.199 0.000 2.097 100 D HA -0.152 4.488 4.640 0.000 0.000 0.195 100 D C 1.688 178.074 176.300 0.142 0.000 0.989 100 D CA 1.706 55.800 54.000 0.156 0.000 0.827 100 D CB -0.593 40.278 40.800 0.119 0.000 0.966 100 D HN 0.667 nan 8.370 nan 0.000 0.456 101 H N 0.626 119.733 119.070 0.062 0.000 2.543 101 H HA 0.003 4.559 4.556 0.000 0.000 0.286 101 H C 1.277 176.615 175.328 0.017 0.000 1.037 101 H CA 1.211 57.280 56.048 0.035 0.000 1.250 101 H CB 0.110 29.894 29.762 0.037 0.000 1.373 101 H HN 0.159 nan 8.280 nan 0.000 0.580 102 Q N -1.425 118.373 119.800 -0.003 0.000 2.282 102 Q HA 0.207 4.547 4.340 0.000 0.000 0.206 102 Q C 1.037 176.853 176.000 -0.306 0.000 0.878 102 Q CA 0.309 56.032 55.803 -0.133 0.000 0.944 102 Q CB 1.136 29.900 28.738 0.043 0.000 1.100 102 Q HN 0.622 nan 8.270 nan 0.000 0.509 103 G N 0.364 109.048 108.800 -0.193 0.000 2.176 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 103 G C -0.041 174.742 174.900 -0.195 0.000 0.986 103 G CA -0.377 44.591 45.100 -0.220 0.000 0.643 103 G HN 0.255 nan 8.290 nan 0.000 0.522 104 F N 0.392 120.341 119.950 -0.002 0.000 2.348 104 F HA 0.561 5.088 4.527 0.000 0.000 0.308 104 F C 0.857 176.664 175.800 0.011 0.000 1.175 104 F CA -0.215 57.788 58.000 0.005 0.000 1.080 104 F CB 0.610 39.614 39.000 0.008 0.000 1.341 104 F HN -0.053 nan 8.300 nan 0.000 0.518 105 D N 0.324 120.882 120.400 0.262 0.000 2.505 105 D HA 0.205 4.845 4.640 0.000 0.000 0.242 105 D C 1.121 177.484 176.300 0.104 0.000 1.136 105 D CA -0.066 54.016 54.000 0.137 0.000 0.954 105 D CB 0.510 41.369 40.800 0.099 0.000 1.002 105 D HN 0.582 nan 8.370 nan 0.000 0.512 106 G N 2.371 111.235 108.800 0.107 0.000 2.681 106 G HA2 -0.366 3.594 3.960 0.000 0.000 0.220 106 G HA3 -0.366 3.594 3.960 0.000 0.000 0.220 106 G C 1.262 176.186 174.900 0.039 0.000 1.210 106 G CA 0.864 46.003 45.100 0.066 0.000 0.783 106 G HN 0.535 nan 8.290 nan 0.000 0.609 107 E N 0.495 120.722 120.200 0.045 0.000 2.118 107 E HA -0.074 4.276 4.350 0.000 0.000 0.195 107 E C 2.750 179.367 176.600 0.029 0.000 0.992 107 E CA 0.850 57.273 56.400 0.037 0.000 0.804 107 E CB -0.202 29.522 29.700 0.039 0.000 0.741 107 E HN 0.469 nan 8.360 nan 0.000 0.458 108 A N 0.466 123.304 122.820 0.029 0.000 2.208 108 A HA 0.064 4.384 4.320 0.000 0.000 0.209 108 A C 1.074 178.662 177.584 0.007 0.000 1.161 108 A CA 0.006 52.056 52.037 0.022 0.000 0.782 108 A CB -0.165 18.853 19.000 0.029 0.000 0.816 108 A HN 0.107 nan 8.150 nan 0.000 0.477 109 M N 1.216 120.811 119.600 -0.008 0.000 2.228 109 M HA 0.106 4.586 4.480 0.000 0.000 0.351 109 M C -0.226 176.055 176.300 -0.031 0.000 1.233 109 M CA 0.260 55.534 55.300 -0.043 0.000 1.129 109 M CB 0.804 33.343 32.600 -0.101 0.000 1.604 109 M HN 0.156 nan 8.290 nan 0.000 0.457 110 T N 4.410 118.943 114.554 -0.036 0.000 2.832 110 T HA 0.322 4.672 4.350 0.000 0.000 0.296 110 T C 0.366 175.055 174.700 -0.017 0.000 0.968 110 T CA -0.384 61.703 62.100 -0.021 0.000 1.107 110 T CB 0.123 68.980 68.868 -0.019 0.000 0.916 110 T HN 0.451 nan 8.240 nan 0.000 0.517 111 I N 4.016 124.585 120.570 -0.002 0.000 2.453 111 I HA 0.056 4.226 4.170 0.000 0.000 0.300 111 I C 1.777 177.909 176.117 0.025 0.000 1.159 111 I CA 0.011 61.319 61.300 0.014 0.000 1.379 111 I CB 0.187 38.200 38.000 0.020 0.000 1.460 111 I HN 0.695 nan 8.210 nan 0.000 0.601 112 K N 5.319 125.740 120.400 0.036 0.000 2.103 112 K HA -0.071 4.249 4.320 0.000 0.000 0.204 112 K C 0.545 177.232 176.600 0.145 0.000 1.052 112 K CA 1.167 57.490 56.287 0.060 0.000 0.945 112 K CB 0.322 32.846 32.500 0.040 0.000 0.722 112 K HN 0.590 nan 8.250 nan 0.000 0.443 113 H N -0.989 118.099 119.070 0.029 0.000 3.029 113 H HA 0.315 4.871 4.556 0.000 0.000 0.358 113 H C -2.175 173.201 175.328 0.080 0.000 1.129 113 H CA -0.698 55.383 56.048 0.054 0.000 1.230 113 H CB 2.080 31.883 29.762 0.068 0.000 1.827 113 H HN -0.063 nan 8.280 nan 0.000 0.530 114 V N 4.016 123.664 119.914 -0.442 0.000 2.697 114 V HA 0.742 4.862 4.120 0.000 0.000 0.300 114 V C -1.786 174.123 176.094 -0.309 0.000 1.115 114 V CA 0.221 62.356 62.300 -0.274 0.000 0.912 114 V CB 1.167 32.984 31.823 -0.010 0.000 1.024 114 V HN 0.987 nan 8.190 nan 0.000 0.431 115 A N 5.241 127.919 122.820 -0.237 0.000 2.547 115 A HA 0.997 5.317 4.320 0.000 0.000 0.297 115 A C -0.464 177.088 177.584 -0.052 0.000 1.056 115 A CA -0.052 51.898 52.037 -0.145 0.000 0.688 115 A CB 1.847 20.758 19.000 -0.148 0.000 1.282 115 A HN 2.148 nan 8.150 nan 0.000 0.400 116 A N 1.320 124.106 122.820 -0.056 0.000 2.303 116 A HA 0.800 5.120 4.320 0.000 0.000 0.317 116 A C -0.627 176.961 177.584 0.006 0.000 1.149 116 A CA -0.269 51.839 52.037 0.117 0.000 0.822 116 A CB 0.327 19.486 19.000 0.266 0.000 1.131 116 A HN 0.987 nan 8.150 nan 0.000 0.493 117 H N 0.102 119.321 119.070 0.249 0.000 2.856 117 H HA 0.377 4.933 4.556 0.000 0.000 0.355 117 H C -0.626 174.489 175.328 -0.355 0.000 1.079 117 H CA -0.573 55.496 56.048 0.035 0.000 1.240 117 H CB 1.610 31.360 29.762 -0.020 0.000 1.701 117 H HN 0.671 nan 8.280 nan 0.000 0.527 118 K N 2.916 122.827 120.400 -0.815 0.000 2.292 118 K HA 0.176 4.496 4.320 0.000 0.000 0.290 118 K C 0.043 176.424 176.600 -0.366 0.000 1.083 118 K CA -0.129 55.632 56.287 -0.875 0.000 0.918 118 K CB 0.420 32.156 32.500 -1.273 0.000 1.089 118 K HN 0.453 nan 8.250 nan 0.000 0.473 119 V N 2.906 122.677 119.914 -0.237 0.000 3.506 119 V HA 0.209 4.329 4.120 0.000 0.000 0.263 119 V C 0.935 176.955 176.094 -0.125 0.000 1.203 119 V CA 0.765 62.978 62.300 -0.145 0.000 1.133 119 V CB -0.087 31.671 31.823 -0.109 0.000 0.802 119 V HN 1.027 nan 8.190 nan 0.000 0.459 120 G N -0.421 108.294 108.800 -0.142 0.000 2.327 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.291 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.291 120 G C -1.772 173.071 174.900 -0.095 0.000 1.290 120 G CA -0.705 44.334 45.100 -0.103 0.000 0.857 120 G HN 0.084 nan 8.290 nan 0.000 0.520 121 E N -0.105 120.055 120.200 -0.066 0.000 2.272 121 E HA 0.333 4.683 4.350 0.000 0.000 0.269 121 E C -0.856 175.724 176.600 -0.033 0.000 0.877 121 E CA -0.628 55.740 56.400 -0.054 0.000 0.755 121 E CB 2.660 32.330 29.700 -0.049 0.000 1.192 121 E HN 0.486 nan 8.360 nan 0.000 0.422 122 Q N 3.240 123.025 119.800 -0.025 0.000 2.323 122 Q HA 0.086 4.426 4.340 0.000 0.000 0.257 122 Q C -0.678 175.325 176.000 0.005 0.000 1.022 122 Q CA -0.172 55.627 55.803 -0.008 0.000 0.919 122 Q CB 0.648 29.385 28.738 -0.002 0.000 1.220 122 Q HN 0.441 nan 8.270 nan 0.000 0.427 123 Q N 1.984 121.791 119.800 0.012 0.000 2.332 123 Q HA 0.428 4.768 4.340 0.000 0.000 0.263 123 Q C -0.175 175.858 176.000 0.055 0.000 0.979 123 Q CA -0.031 55.789 55.803 0.028 0.000 0.885 123 Q CB 1.298 30.049 28.738 0.021 0.000 1.218 123 Q HN 0.733 nan 8.270 nan 0.000 0.405 124 G N 1.373 110.228 108.800 0.092 0.000 2.619 124 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 124 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 124 G C -1.438 173.556 174.900 0.157 0.000 1.334 124 G CA -0.652 44.530 45.100 0.138 0.000 0.934 124 G HN 0.376 nan 8.290 nan 0.000 0.476 125 R N -0.092 120.479 120.500 0.117 0.000 2.476 125 R HA 0.539 4.879 4.340 0.000 0.000 0.305 125 R C -0.823 175.474 176.300 -0.005 0.000 0.965 125 R CA -0.844 55.302 56.100 0.077 0.000 0.867 125 R CB 1.539 31.860 30.300 0.034 0.000 1.176 125 R HN 0.442 nan 8.270 nan 0.000 0.447 126 K N 5.007 125.388 120.400 -0.032 0.000 2.293 126 K HA 0.496 4.816 4.320 0.000 0.000 0.267 126 K C -2.578 173.921 176.600 -0.169 0.000 1.010 126 K CA -2.262 53.864 56.287 -0.268 0.000 0.875 126 K CB 1.331 33.481 32.500 -0.584 0.000 1.106 126 K HN 0.262 nan 8.250 nan 0.000 0.450 127 P HA 0.144 nan 4.420 nan 0.000 0.267 127 P C -0.722 176.514 177.300 -0.107 0.000 1.205 127 P CA -0.171 62.866 63.100 -0.106 0.000 0.765 127 P CB 0.709 32.349 31.700 -0.100 0.000 0.828 128 R N 1.940 122.403 120.500 -0.062 0.000 2.893 128 R HA 0.766 5.106 4.340 0.000 0.000 0.245 128 R C 0.073 176.354 176.300 -0.032 0.000 1.192 128 R CA -1.187 54.886 56.100 -0.044 0.000 1.077 128 R CB 0.478 30.769 30.300 -0.015 0.000 1.253 128 R HN 0.421 nan 8.270 nan 0.000 0.505 129 A N 0.804 123.611 122.820 -0.021 0.000 2.346 129 A HA 0.379 4.699 4.320 0.000 0.000 0.252 129 A C 0.401 177.979 177.584 -0.010 0.000 1.089 129 A CA -0.110 51.918 52.037 -0.015 0.000 0.797 129 A CB 0.024 19.019 19.000 -0.010 0.000 1.047 129 A HN 0.767 nan 8.150 nan 0.000 0.494 130 M N -1.010 118.585 119.600 -0.009 0.000 2.872 130 M HA -0.199 4.281 4.480 0.000 0.000 0.200 130 M C 1.024 177.320 176.300 -0.006 0.000 0.582 130 M CA 1.458 56.755 55.300 -0.005 0.000 0.706 130 M CB -2.780 29.819 32.600 -0.001 0.000 2.560 130 M HN 2.484 nan 8.290 nan 0.000 0.476 131 G N 0.227 109.021 108.800 -0.010 0.000 2.162 131 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 131 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 131 G C 0.174 175.068 174.900 -0.009 0.000 0.976 131 G CA 0.839 45.932 45.100 -0.010 0.000 0.655 131 G HN 0.826 nan 8.290 nan 0.000 0.533 132 R N 0.410 120.905 120.500 -0.007 0.000 2.643 132 R HA 0.822 5.162 4.340 0.000 0.000 0.272 132 R C -0.095 176.201 176.300 -0.007 0.000 0.995 132 R CA 0.230 56.328 56.100 -0.003 0.000 1.032 132 R CB 1.441 31.743 30.300 0.003 0.000 1.126 132 R HN 0.767 nan 8.270 nan 0.000 0.505 133 A N 1.095 123.915 122.820 -0.000 0.000 2.430 133 A HA 0.660 4.980 4.320 0.000 0.000 0.300 133 A C -1.114 176.483 177.584 0.022 0.000 1.124 133 A CA -0.488 51.549 52.037 -0.000 0.000 0.766 133 A CB 1.727 20.724 19.000 -0.005 0.000 1.328 133 A HN 0.910 nan 8.150 nan 0.000 0.424 134 S N -0.435 115.290 115.700 0.040 0.000 2.607 134 S HA 0.800 5.270 4.470 0.000 0.000 0.273 134 S C -0.128 174.548 174.600 0.128 0.000 1.148 134 S CA -0.166 58.081 58.200 0.078 0.000 0.833 134 S CB 1.042 64.298 63.200 0.094 0.000 1.130 134 S HN 2.238 nan 8.310 nan 0.000 0.470 135 A N 1.153 124.053 122.820 0.134 0.000 2.483 135 A HA 0.454 4.774 4.320 0.000 0.000 0.238 135 A C -0.378 177.384 177.584 0.297 0.000 1.070 135 A CA -0.230 51.902 52.037 0.158 0.000 0.770 135 A CB -0.078 18.975 19.000 0.087 0.000 1.008 135 A HN 0.999 nan 8.150 nan 0.000 0.497 136 W N 3.939 125.237 121.300 -0.002 0.000 1.982 136 W HA 0.202 4.862 4.660 0.000 0.000 0.299 136 W C -1.306 175.210 176.519 -0.004 0.000 1.011 136 W CA -0.765 56.579 57.345 -0.002 0.000 1.324 136 W CB 0.826 30.287 29.460 0.000 0.000 1.372 136 W HN 0.824 nan 8.180 nan 0.000 0.323 137 N N 1.291 119.965 118.700 -0.044 0.000 2.477 137 N HA 0.465 5.205 4.740 0.000 0.000 0.284 137 N C -0.694 174.752 175.510 -0.107 0.000 1.182 137 N CA -0.301 52.722 53.050 -0.045 0.000 0.949 137 N CB 1.828 40.295 38.487 -0.033 0.000 1.204 137 N HN -0.067 nan 8.380 nan 0.000 0.526 138 S N 0.946 116.609 115.700 -0.062 0.000 2.519 138 S HA 0.520 4.990 4.470 0.000 0.000 0.309 138 S C -2.607 171.956 174.600 -0.062 0.000 1.100 138 S CA -1.075 57.085 58.200 -0.067 0.000 1.059 138 S CB 2.030 65.210 63.200 -0.033 0.000 1.008 138 S HN 0.332 nan 8.310 nan 0.000 0.478 139 P HA 0.246 nan 4.420 nan 0.000 0.271 139 P C -0.964 176.300 177.300 -0.061 0.000 1.218 139 P CA -0.380 62.676 63.100 -0.073 0.000 0.780 139 P CB 0.399 32.067 31.700 -0.053 0.000 0.901 140 Q N 0.825 120.573 119.800 -0.086 0.000 2.327 140 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 140 Q C -1.163 174.779 176.000 -0.098 0.000 1.022 140 Q CA -0.799 54.961 55.803 -0.071 0.000 0.773 140 Q CB 1.811 30.508 28.738 -0.068 0.000 1.251 140 Q HN 0.177 nan 8.270 nan 0.000 0.457 141 V N 2.071 121.955 119.914 -0.049 0.000 2.628 141 V HA 0.418 4.538 4.120 0.000 0.000 0.306 141 V C -0.592 175.490 176.094 -0.019 0.000 1.045 141 V CA -0.776 61.507 62.300 -0.029 0.000 0.905 141 V CB 2.102 33.982 31.823 0.095 0.000 0.997 141 V HN 0.680 nan 8.190 nan 0.000 0.436 142 D N 1.481 121.876 120.400 -0.008 0.000 2.269 142 D HA 0.730 5.370 4.640 0.000 0.000 0.244 142 D C -1.080 175.241 176.300 0.036 0.000 0.992 142 D CA -0.061 53.928 54.000 -0.018 0.000 0.894 142 D CB 2.233 43.007 40.800 -0.044 0.000 1.248 142 D HN 0.473 nan 8.370 nan 0.000 0.468 143 V N 1.178 121.071 119.914 -0.035 0.000 2.737 143 V HA 0.332 4.452 4.120 0.000 0.000 0.298 143 V C -1.467 174.572 176.094 -0.091 0.000 1.163 143 V CA -0.670 61.604 62.300 -0.043 0.000 0.925 143 V CB 1.632 33.337 31.823 -0.196 0.000 1.037 143 V HN 0.624 nan 8.190 nan 0.000 0.433 144 E N 6.211 126.392 120.200 -0.031 0.000 2.277 144 E HA 0.705 5.055 4.350 0.000 0.000 0.274 144 E C -1.195 175.415 176.600 0.017 0.000 1.022 144 E CA -0.902 55.477 56.400 -0.036 0.000 0.853 144 E CB 2.548 32.234 29.700 -0.025 0.000 1.086 144 E HN 0.565 nan 8.360 nan 0.000 0.397 145 L N 2.971 124.268 121.223 0.124 0.000 2.464 145 L HA 0.521 4.861 4.340 0.000 0.000 0.266 145 L C -1.764 175.208 176.870 0.169 0.000 0.965 145 L CA -0.669 54.230 54.840 0.097 0.000 0.833 145 L CB 1.828 43.914 42.059 0.045 0.000 1.296 145 L HN 0.730 nan 8.230 nan 0.000 0.405 146 I N 5.952 126.602 120.570 0.133 0.000 2.439 146 I HA 0.386 4.556 4.170 0.000 0.000 0.285 146 I C -0.891 175.240 176.117 0.023 0.000 1.021 146 I CA -0.543 60.809 61.300 0.087 0.000 1.091 146 I CB 1.752 39.832 38.000 0.133 0.000 1.242 146 I HN 0.433 nan 8.210 nan 0.000 0.439 147 L N 5.908 127.106 121.223 -0.041 0.000 2.307 147 L HA 0.528 4.868 4.340 0.000 0.000 0.282 147 L C -0.033 176.744 176.870 -0.156 0.000 1.051 147 L CA -0.269 54.519 54.840 -0.088 0.000 0.804 147 L CB 1.592 43.582 42.059 -0.116 0.000 1.197 147 L HN 0.625 nan 8.230 nan 0.000 0.431 148 E N 1.915 122.035 120.200 -0.133 0.000 2.288 148 E HA 0.277 4.627 4.350 0.000 0.000 0.268 148 E C -1.093 175.420 176.600 -0.145 0.000 0.885 148 E CA -0.753 55.559 56.400 -0.147 0.000 0.767 148 E CB 1.801 31.458 29.700 -0.071 0.000 1.220 148 E HN 0.504 nan 8.360 nan 0.000 0.427 149 E N 3.140 123.254 120.200 -0.144 0.000 2.344 149 E HA 0.138 4.488 4.350 0.000 0.000 0.270 149 E C -1.987 174.600 176.600 -0.022 0.000 1.021 149 E CA -1.424 54.936 56.400 -0.067 0.000 0.887 149 E CB 0.647 30.358 29.700 0.017 0.000 0.997 149 E HN 0.348 nan 8.360 nan 0.000 0.429 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.100 63.100 0.000 0.000 0.800 150 P CB 0.000 31.704 31.700 0.007 0.000 0.726