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 1j3l_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEARTTDLSD LYPEGEALPX VFKSFGGRAR FAGRVRTLRV FEDNALVRKV DATA SEQUENCE LEEEGAGQVL FVDGGGSLRT ALLGGNLARR AWEKGWAGVV VHGAVRDTEE DATA SEQUENCE LREVPIGLLA LAATPKKSAK EGKGEVDVPL KVLGVEVLPG SFLLADEDGL DATA SEQUENCE LLLPEPP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 E N 0.630 120.855 120.200 0.041 0.000 2.427 2 E HA 0.678 5.034 4.350 0.009 0.000 0.279 2 E C -1.310 175.312 176.600 0.036 0.000 1.120 2 E CA 0.094 56.516 56.400 0.036 0.000 0.869 2 E CB 1.975 31.697 29.700 0.036 0.000 1.393 2 E HN 0.896 nan 8.360 nan 0.000 0.443 3 A N 2.212 125.052 122.820 0.034 0.000 1.677 3 A HA -0.110 4.216 4.320 0.009 0.000 0.219 3 A C -0.599 176.995 177.584 0.017 0.000 1.295 3 A CA 0.705 52.761 52.037 0.032 0.000 0.647 3 A CB -0.807 18.219 19.000 0.043 0.000 1.201 3 A HN 0.407 nan 8.150 nan 0.000 0.214 4 R N 1.691 122.202 120.500 0.018 0.000 2.679 4 R HA 0.406 4.751 4.340 0.009 0.000 0.269 4 R C 1.690 177.988 176.300 -0.003 0.000 1.076 4 R CA 0.104 56.209 56.100 0.009 0.000 1.160 4 R CB 0.019 30.330 30.300 0.018 0.000 1.054 4 R HN 0.954 nan 8.270 nan 0.000 0.507 5 T N -0.349 114.196 114.554 -0.015 0.000 2.942 5 T HA -0.099 4.257 4.350 0.009 0.000 0.265 5 T C 1.574 176.273 174.700 -0.002 0.000 1.062 5 T CA 1.912 63.996 62.100 -0.027 0.000 1.139 5 T CB 0.078 68.923 68.868 -0.038 0.000 0.883 5 T HN 0.759 nan 8.240 nan 0.000 0.468 6 T N -0.984 113.578 114.554 0.013 0.000 2.814 6 T HA -0.004 4.352 4.350 0.009 0.000 0.254 6 T C 1.614 176.339 174.700 0.043 0.000 1.037 6 T CA 1.241 63.358 62.100 0.027 0.000 1.143 6 T CB -0.823 68.060 68.868 0.026 0.000 0.866 6 T HN 0.228 nan 8.240 nan 0.000 0.431 7 D N 1.495 121.920 120.400 0.041 0.000 2.172 7 D HA -0.067 4.579 4.640 0.009 0.000 0.196 7 D C 1.971 178.326 176.300 0.093 0.000 0.999 7 D CA 1.050 55.084 54.000 0.057 0.000 0.856 7 D CB -0.325 40.503 40.800 0.048 0.000 0.934 7 D HN 0.377 nan 8.370 nan 0.000 0.453 8 L N -0.573 120.698 121.223 0.081 0.000 2.084 8 L HA -0.037 4.308 4.340 0.009 0.000 0.202 8 L C 2.429 179.417 176.870 0.197 0.000 1.074 8 L CA 0.770 55.681 54.840 0.119 0.000 0.757 8 L CB -0.617 41.403 42.059 -0.064 0.000 0.918 8 L HN 0.004 nan 8.230 nan 0.000 0.444 9 S N 0.082 115.837 115.700 0.091 0.000 2.400 9 S HA -0.274 4.202 4.470 0.009 0.000 0.232 9 S C 1.530 176.212 174.600 0.136 0.000 1.025 9 S CA 1.913 60.178 58.200 0.109 0.000 0.993 9 S CB -0.324 62.909 63.200 0.054 0.000 0.808 9 S HN 0.436 nan 8.310 nan 0.000 0.478 10 D N -0.208 120.259 120.400 0.111 0.000 2.392 10 D HA 0.055 4.701 4.640 0.009 0.000 0.228 10 D C 1.176 177.531 176.300 0.093 0.000 1.003 10 D CA 0.669 54.720 54.000 0.084 0.000 0.917 10 D CB 0.031 40.869 40.800 0.062 0.000 0.890 10 D HN 0.469 nan 8.370 nan 0.000 0.532 11 L N -1.119 120.208 121.223 0.173 0.000 3.086 11 L HA 0.205 4.551 4.340 0.009 0.000 0.274 11 L C -0.463 176.385 176.870 -0.037 0.000 1.184 11 L CA -0.163 54.732 54.840 0.092 0.000 1.002 11 L CB 0.689 42.832 42.059 0.139 0.000 1.383 11 L HN -0.033 nan 8.230 nan 0.000 0.582 12 Y N -1.470 118.838 120.300 0.013 0.000 2.624 12 Y HA 0.312 4.868 4.550 0.010 0.000 0.302 12 Y C -1.870 174.038 175.900 0.012 0.000 0.939 12 Y CA -2.298 55.810 58.100 0.013 0.000 1.116 12 Y CB -0.049 38.422 38.460 0.019 0.000 1.173 12 Y HN -0.093 nan 8.280 nan 0.000 0.631 13 P HA -0.206 nan 4.420 nan 0.000 0.220 13 P C 0.933 178.274 177.300 0.068 0.000 1.142 13 P CA 1.612 64.756 63.100 0.072 0.000 0.801 13 P CB 0.394 32.116 31.700 0.037 0.000 0.764 14 E N -0.814 119.436 120.200 0.083 0.000 2.403 14 E HA 0.179 4.534 4.350 0.009 0.000 0.188 14 E C 1.041 177.686 176.600 0.075 0.000 1.056 14 E CA 0.111 56.551 56.400 0.067 0.000 0.892 14 E CB -0.109 29.627 29.700 0.059 0.000 1.049 14 E HN 0.164 nan 8.360 nan 0.000 0.465 15 G N 0.745 109.598 108.800 0.087 0.000 2.371 15 G HA2 0.261 4.227 3.960 0.009 0.000 0.326 15 G HA3 0.261 4.227 3.960 0.009 0.000 0.326 15 G C 0.050 174.971 174.900 0.034 0.000 1.127 15 G CA -0.495 44.642 45.100 0.061 0.000 0.885 15 G HN -0.150 nan 8.290 nan 0.000 0.477 16 E N -0.321 119.888 120.200 0.016 0.000 2.404 16 E HA 0.475 4.831 4.350 0.009 0.000 0.261 16 E C 0.098 176.702 176.600 0.006 0.000 1.074 16 E CA 0.253 56.656 56.400 0.005 0.000 0.917 16 E CB 1.776 31.467 29.700 -0.014 0.000 0.965 16 E HN 0.650 nan 8.360 nan 0.000 0.433 17 A N 2.637 125.467 122.820 0.016 0.000 2.547 17 A HA 0.588 4.913 4.320 0.009 0.000 0.297 17 A C -1.219 176.396 177.584 0.052 0.000 1.056 17 A CA -0.669 51.384 52.037 0.027 0.000 0.688 17 A CB 0.995 20.011 19.000 0.028 0.000 1.282 17 A HN 0.423 nan 8.150 nan 0.000 0.400 18 L N 2.297 123.571 121.223 0.085 0.000 2.334 18 L HA 0.528 4.874 4.340 0.009 0.000 0.276 18 L C -2.186 174.775 176.870 0.153 0.000 1.014 18 L CA -2.072 52.858 54.840 0.150 0.000 0.815 18 L CB 2.136 44.355 42.059 0.266 0.000 1.268 18 L HN 0.491 nan 8.230 nan 0.000 0.428 22 F N 2.218 122.215 119.950 0.078 0.000 2.368 22 F HA 0.732 5.264 4.527 0.008 0.000 0.315 22 F C 0.907 176.764 175.800 0.094 0.000 1.145 22 F CA -0.431 57.629 58.000 0.100 0.000 1.095 22 F CB 0.599 39.658 39.000 0.099 0.000 1.286 22 F HN -0.122 nan 8.300 nan 0.000 0.530 23 K N -0.011 120.599 120.400 0.350 0.000 2.138 23 K HA 0.378 4.704 4.320 0.009 0.000 0.263 23 K C -0.658 176.056 176.600 0.190 0.000 0.965 23 K CA -0.757 55.611 56.287 0.135 0.000 0.868 23 K CB 1.779 34.221 32.500 -0.097 0.000 1.083 23 K HN 0.482 nan 8.250 nan 0.000 0.443 24 S N 2.648 118.365 115.700 0.028 0.000 2.473 24 S HA 0.193 4.669 4.470 0.009 0.000 0.312 24 S C 0.318 174.906 174.600 -0.020 0.000 1.087 24 S CA -0.604 57.641 58.200 0.075 0.000 1.077 24 S CB -0.162 63.065 63.200 0.044 0.000 1.065 24 S HN 0.475 nan 8.310 nan 0.000 0.510 25 F N 3.107 123.030 119.950 -0.045 0.000 2.416 25 F HA 0.247 4.782 4.527 0.012 0.000 0.296 25 F C 2.016 177.760 175.800 -0.093 0.000 1.099 25 F CA 0.313 58.276 58.000 -0.061 0.000 1.427 25 F CB -0.769 38.193 39.000 -0.062 0.000 1.079 25 F HN 0.610 nan 8.300 nan 0.000 0.536 26 G N -0.630 108.208 108.800 0.063 0.000 2.611 26 G HA2 0.350 4.316 3.960 0.009 0.000 0.273 26 G HA3 0.350 4.316 3.960 0.009 0.000 0.273 26 G C 1.225 176.073 174.900 -0.087 0.000 1.305 26 G CA -0.036 45.026 45.100 -0.063 0.000 1.010 26 G HN 0.294 nan 8.290 nan 0.000 0.509 27 G N -1.145 107.573 108.800 -0.136 0.000 3.042 27 G HA2 0.193 4.159 3.960 0.009 0.000 0.212 27 G HA3 0.193 4.159 3.960 0.009 0.000 0.212 27 G C 0.677 175.521 174.900 -0.093 0.000 1.166 27 G CA -0.137 44.890 45.100 -0.121 0.000 0.767 27 G HN 0.277 nan 8.290 nan 0.000 0.546 28 R N -0.102 120.339 120.500 -0.098 0.000 2.480 28 R HA 0.585 4.931 4.340 0.009 0.000 0.306 28 R C 0.504 176.815 176.300 0.019 0.000 0.958 28 R CA -0.257 55.818 56.100 -0.041 0.000 0.861 28 R CB 1.554 31.826 30.300 -0.047 0.000 1.171 28 R HN 0.015 nan 8.270 nan 0.000 0.445 29 A N 3.495 126.360 122.820 0.075 0.000 1.911 29 A HA 0.105 4.430 4.320 0.009 0.000 0.212 29 A C 0.567 178.287 177.584 0.227 0.000 1.189 29 A CA 0.729 52.840 52.037 0.124 0.000 0.639 29 A CB 0.205 19.247 19.000 0.070 0.000 0.839 29 A HN 0.469 nan 8.150 nan 0.000 0.449 30 R N -0.707 119.908 120.500 0.192 0.000 2.346 30 R HA 0.569 4.915 4.340 0.009 0.000 0.311 30 R C -1.275 175.208 176.300 0.304 0.000 0.983 30 R CA -0.253 55.950 56.100 0.172 0.000 0.880 30 R CB 1.029 31.378 30.300 0.083 0.000 1.100 30 R HN 0.489 nan 8.270 nan 0.000 0.453 31 F N -0.616 119.324 119.950 -0.017 0.000 2.725 31 F HA 0.719 5.251 4.527 0.009 0.000 0.311 31 F C -1.799 173.966 175.800 -0.058 0.000 1.121 31 F CA -1.147 56.842 58.000 -0.017 0.000 0.978 31 F CB 0.727 39.721 39.000 -0.010 0.000 1.274 31 F HN 0.603 nan 8.300 nan 0.000 0.440 32 A N 1.340 124.090 122.820 -0.117 0.000 2.552 32 A HA 1.085 5.410 4.320 0.009 0.000 0.288 32 A C -0.204 177.258 177.584 -0.202 0.000 1.193 32 A CA -0.647 51.183 52.037 -0.344 0.000 0.713 32 A CB 1.225 20.061 19.000 -0.274 0.000 1.305 32 A HN 2.719 nan 8.150 nan 0.000 0.424 33 G N -0.805 107.639 108.800 -0.592 0.000 2.356 33 G HA2 0.465 4.431 3.960 0.009 0.000 0.300 33 G HA3 0.465 4.431 3.960 0.009 0.000 0.300 33 G C -0.724 174.067 174.900 -0.182 0.000 1.331 33 G CA -0.304 44.725 45.100 -0.119 0.000 0.905 33 G HN 0.972 nan 8.290 nan 0.000 0.587 34 R N -1.216 119.421 120.500 0.228 0.000 2.863 34 R HA 0.552 4.898 4.340 0.009 0.000 0.273 34 R C -0.470 175.900 176.300 0.117 0.000 1.057 34 R CA -0.062 56.177 56.100 0.232 0.000 1.191 34 R CB 0.617 31.029 30.300 0.187 0.000 1.104 34 R HN 0.529 nan 8.270 nan 0.000 0.519 35 V N 3.505 123.490 119.914 0.118 0.000 2.482 35 V HA 0.394 4.520 4.120 0.009 0.000 0.295 35 V C -0.442 175.738 176.094 0.143 0.000 1.026 35 V CA -0.684 61.694 62.300 0.129 0.000 0.856 35 V CB 1.543 33.414 31.823 0.079 0.000 1.001 35 V HN 0.756 nan 8.190 nan 0.000 0.424 36 R N 2.606 123.229 120.500 0.205 0.000 2.255 36 R HA 0.578 4.923 4.340 0.009 0.000 0.326 36 R C 0.307 176.707 176.300 0.167 0.000 0.986 36 R CA -0.404 55.810 56.100 0.189 0.000 0.847 36 R CB 1.919 32.385 30.300 0.276 0.000 1.111 36 R HN 0.868 nan 8.270 nan 0.000 0.452 37 T N 0.114 114.737 114.554 0.114 0.000 2.847 37 T HA 0.598 4.954 4.350 0.009 0.000 0.279 37 T C -0.253 174.505 174.700 0.097 0.000 0.984 37 T CA -0.738 61.426 62.100 0.107 0.000 0.988 37 T CB 1.151 70.042 68.868 0.039 0.000 1.040 37 T HN 0.267 nan 8.240 nan 0.000 0.528 38 L N -0.010 121.277 121.223 0.107 0.000 2.545 38 L HA 0.610 4.955 4.340 0.009 0.000 0.258 38 L C -1.011 175.921 176.870 0.103 0.000 0.942 38 L CA -0.639 54.251 54.840 0.082 0.000 0.855 38 L CB 2.308 44.398 42.059 0.053 0.000 1.374 38 L HN 0.942 nan 8.230 nan 0.000 0.411 39 R N 3.867 124.418 120.500 0.085 0.000 2.483 39 R HA 0.829 5.175 4.340 0.009 0.000 0.303 39 R C -1.758 174.601 176.300 0.099 0.000 0.987 39 R CA -0.439 55.723 56.100 0.103 0.000 0.881 39 R CB 1.471 31.821 30.300 0.084 0.000 1.177 39 R HN 0.596 nan 8.270 nan 0.000 0.451 40 V N 0.736 120.724 119.914 0.123 0.000 3.182 40 V HA 0.722 4.847 4.120 0.009 0.000 0.308 40 V C -1.565 174.660 176.094 0.218 0.000 1.240 40 V CA -1.037 61.341 62.300 0.129 0.000 1.063 40 V CB 2.250 34.115 31.823 0.070 0.000 1.076 40 V HN 0.633 nan 8.190 nan 0.000 0.446 41 F N 1.669 121.626 119.950 0.012 0.000 2.771 41 F HA 0.562 5.088 4.527 -0.001 0.000 0.365 41 F C 0.349 176.147 175.800 -0.005 0.000 1.169 41 F CA -0.473 57.531 58.000 0.006 0.000 1.093 41 F CB 0.737 39.743 39.000 0.010 0.000 1.363 41 F HN 0.937 nan 8.300 nan 0.000 0.496 42 E N 2.858 122.821 120.200 -0.395 0.000 2.252 42 E HA -0.253 4.103 4.350 0.009 0.000 0.218 42 E C -0.991 175.516 176.600 -0.154 0.000 1.253 42 E CA 0.969 57.161 56.400 -0.346 0.000 0.705 42 E CB -0.910 28.470 29.700 -0.534 0.000 1.172 42 E HN 0.557 nan 8.360 nan 0.000 0.369 43 D N 0.287 120.634 120.400 -0.087 0.000 2.633 43 D HA 0.072 4.717 4.640 0.009 0.000 0.198 43 D C -0.626 175.653 176.300 -0.036 0.000 1.273 43 D CA -0.305 53.670 54.000 -0.043 0.000 0.830 43 D CB 0.522 41.321 40.800 -0.003 0.000 1.771 43 D HN 0.289 nan 8.370 nan 0.000 0.547 44 N N 1.914 120.588 118.700 -0.043 0.000 2.241 44 N HA 0.285 5.030 4.740 0.009 0.000 0.238 44 N C 1.148 176.633 175.510 -0.041 0.000 1.244 44 N CA -0.277 52.745 53.050 -0.047 0.000 0.880 44 N CB 0.955 39.401 38.487 -0.068 0.000 1.179 44 N HN 0.164 nan 8.380 nan 0.000 0.513 45 A N 1.196 123.999 122.820 -0.027 0.000 1.986 45 A HA -0.099 4.227 4.320 0.009 0.000 0.220 45 A C 2.050 179.621 177.584 -0.021 0.000 1.171 45 A CA 1.028 53.053 52.037 -0.021 0.000 0.640 45 A CB -0.540 18.454 19.000 -0.011 0.000 0.811 45 A HN 0.391 nan 8.150 nan 0.000 0.451 46 L N -0.779 120.433 121.223 -0.017 0.000 2.270 46 L HA -0.056 4.290 4.340 0.009 0.000 0.210 46 L C 2.168 179.015 176.870 -0.039 0.000 1.104 46 L CA 0.411 55.242 54.840 -0.015 0.000 0.804 46 L CB -0.299 41.760 42.059 0.001 0.000 0.937 46 L HN 0.214 nan 8.230 nan 0.000 0.450 47 V N -0.145 119.734 119.914 -0.058 0.000 2.913 47 V HA -0.187 3.939 4.120 0.009 0.000 0.260 47 V C 2.525 178.541 176.094 -0.129 0.000 1.098 47 V CA 1.381 63.618 62.300 -0.104 0.000 1.121 47 V CB -0.662 31.099 31.823 -0.104 0.000 0.714 47 V HN 0.439 nan 8.190 nan 0.000 0.487 48 R N 0.576 121.025 120.500 -0.085 0.000 2.064 48 R HA -0.047 4.298 4.340 0.009 0.000 0.221 48 R C 2.426 178.694 176.300 -0.053 0.000 1.136 48 R CA 1.173 57.228 56.100 -0.074 0.000 0.980 48 R CB -0.169 30.103 30.300 -0.047 0.000 0.876 48 R HN 0.385 nan 8.270 nan 0.000 0.437 49 K N 0.322 120.705 120.400 -0.028 0.000 2.113 49 K HA -0.125 4.200 4.320 0.009 0.000 0.208 49 K C 1.811 178.424 176.600 0.022 0.000 1.047 49 K CA 1.700 57.989 56.287 0.002 0.000 0.928 49 K CB 0.072 32.578 32.500 0.009 0.000 0.716 49 K HN 0.078 nan 8.250 nan 0.000 0.446 50 V N 1.323 121.230 119.914 -0.012 0.000 2.283 50 V HA -0.200 3.926 4.120 0.009 0.000 0.243 50 V C 2.202 178.305 176.094 0.015 0.000 1.039 50 V CA 1.416 63.728 62.300 0.020 0.000 1.016 50 V CB -0.327 31.460 31.823 -0.060 0.000 0.650 50 V HN 0.317 nan 8.190 nan 0.000 0.449 51 L N 0.891 121.938 121.223 -0.293 0.000 2.456 51 L HA -0.131 4.215 4.340 0.009 0.000 0.224 51 L C 2.385 179.283 176.870 0.047 0.000 1.148 51 L CA 1.312 55.821 54.840 -0.551 0.000 0.825 51 L CB -0.519 41.153 42.059 -0.644 0.000 0.937 51 L HN 0.622 nan 8.230 nan 0.000 0.450 52 E N -0.748 119.512 120.200 0.101 0.000 2.474 52 E HA -0.064 4.291 4.350 0.009 0.000 0.194 52 E C 1.215 177.920 176.600 0.176 0.000 1.041 52 E CA 0.036 56.513 56.400 0.129 0.000 0.874 52 E CB 0.176 29.909 29.700 0.056 0.000 0.914 52 E HN 0.527 nan 8.360 nan 0.000 0.498 53 E N 0.840 121.192 120.200 0.253 0.000 2.038 53 E HA 0.007 4.363 4.350 0.009 0.000 0.190 53 E C 0.094 176.778 176.600 0.141 0.000 0.967 53 E CA 0.739 57.248 56.400 0.182 0.000 0.816 53 E CB 0.316 30.122 29.700 0.176 0.000 0.784 53 E HN 0.021 nan 8.360 nan 0.000 0.456 54 E N -1.148 119.143 120.200 0.151 0.000 3.397 54 E HA 0.121 4.476 4.350 0.009 0.000 0.380 54 E C -0.290 175.902 176.600 -0.679 0.000 0.989 54 E CA 0.261 56.571 56.400 -0.149 0.000 0.783 54 E CB 0.325 29.955 29.700 -0.116 0.000 1.334 54 E HN 0.106 nan 8.360 nan 0.000 0.457 55 G N 2.909 110.902 108.800 -1.345 0.000 2.518 55 G HA2 0.387 4.352 3.960 0.009 0.000 0.213 55 G HA3 0.387 4.352 3.960 0.009 0.000 0.213 55 G C 0.614 174.969 174.900 -0.907 0.000 1.226 55 G CA 0.538 44.310 45.100 -2.213 0.000 0.822 55 G HN 1.652 nan 8.290 nan 0.000 0.546 56 A N -0.969 121.557 122.820 -0.489 0.000 1.848 56 A HA 0.355 4.681 4.320 0.009 0.000 0.241 56 A C 1.892 179.384 177.584 -0.153 0.000 1.341 56 A CA 1.377 53.271 52.037 -0.239 0.000 0.706 56 A CB -1.603 17.273 19.000 -0.207 0.000 1.189 56 A HN 2.548 nan 8.150 nan 0.000 0.259 57 G N 0.469 109.239 108.800 -0.050 0.000 2.249 57 G HA2 -0.363 3.603 3.960 0.009 0.000 0.269 57 G HA3 -0.363 3.603 3.960 0.009 0.000 0.269 57 G C 0.327 175.272 174.900 0.074 0.000 0.979 57 G CA 1.355 46.485 45.100 0.049 0.000 0.644 57 G HN 1.573 nan 8.290 nan 0.000 0.546 58 Q N -0.016 119.769 119.800 -0.026 0.000 2.289 58 Q HA 0.433 4.779 4.340 0.009 0.000 0.273 58 Q C -0.102 176.099 176.000 0.336 0.000 1.029 58 Q CA -0.175 55.667 55.803 0.065 0.000 0.896 58 Q CB 1.787 30.423 28.738 -0.170 0.000 1.182 58 Q HN 0.171 nan 8.270 nan 0.000 0.385 59 V N 4.803 124.898 119.914 0.303 0.000 2.318 59 V HA 0.095 4.220 4.120 0.009 0.000 0.271 59 V C -0.312 175.972 176.094 0.317 0.000 1.030 59 V CA -0.603 61.899 62.300 0.337 0.000 0.844 59 V CB 0.869 32.845 31.823 0.255 0.000 1.015 59 V HN 0.562 nan 8.190 nan 0.000 0.460 60 L N 6.630 128.022 121.223 0.281 0.000 2.385 60 L HA 0.393 4.738 4.340 0.009 0.000 0.281 60 L C -0.611 176.313 176.870 0.089 0.000 1.106 60 L CA 0.366 55.282 54.840 0.126 0.000 0.856 60 L CB 0.073 42.009 42.059 -0.204 0.000 1.186 60 L HN 0.499 nan 8.230 nan 0.000 0.453 61 F N 5.986 125.946 119.950 0.017 0.000 2.405 61 F HA 0.528 5.060 4.527 0.007 0.000 0.355 61 F C -0.497 175.301 175.800 -0.002 0.000 1.121 61 F CA -0.588 57.408 58.000 -0.008 0.000 1.112 61 F CB 0.997 39.989 39.000 -0.013 0.000 1.126 61 F HN 0.197 nan 8.300 nan 0.000 0.481 62 V N 5.266 125.265 119.914 0.141 0.000 2.417 62 V HA 0.196 4.322 4.120 0.009 0.000 0.291 62 V C -0.755 175.511 176.094 0.288 0.000 1.024 62 V CA -0.909 61.496 62.300 0.174 0.000 0.861 62 V CB 1.580 33.413 31.823 0.017 0.000 0.985 62 V HN 0.633 nan 8.190 nan 0.000 0.436 63 D N 3.726 124.319 120.400 0.322 0.000 2.428 63 D HA 0.433 5.078 4.640 0.009 0.000 0.221 63 D C 1.001 177.465 176.300 0.275 0.000 1.123 63 D CA -0.027 54.191 54.000 0.363 0.000 0.869 63 D CB 1.209 42.171 40.800 0.270 0.000 1.032 63 D HN 0.660 nan 8.370 nan 0.000 0.506 64 G N 2.307 111.264 108.800 0.261 0.000 3.314 64 G HA2 0.355 4.321 3.960 0.009 0.000 0.238 64 G HA3 0.355 4.321 3.960 0.009 0.000 0.238 64 G C 1.175 176.220 174.900 0.242 0.000 1.184 64 G CA -0.125 45.078 45.100 0.172 0.000 0.806 64 G HN 0.890 nan 8.290 nan 0.000 0.536 65 G N -0.757 108.223 108.800 0.300 0.000 2.175 65 G HA2 0.093 4.058 3.960 0.009 0.000 0.265 65 G HA3 0.093 4.058 3.960 0.009 0.000 0.265 65 G C 1.340 176.327 174.900 0.145 0.000 0.979 65 G CA 1.020 46.288 45.100 0.280 0.000 0.663 65 G HN 1.879 nan 8.290 nan 0.000 0.533 66 G N -1.439 107.280 108.800 -0.136 0.000 2.184 66 G HA2 -0.029 3.937 3.960 0.009 0.000 0.264 66 G HA3 -0.029 3.937 3.960 0.009 0.000 0.264 66 G C 0.693 175.513 174.900 -0.135 0.000 0.975 66 G CA 1.430 46.297 45.100 -0.390 0.000 0.642 66 G HN 2.161 nan 8.290 nan 0.000 0.536 67 S N -0.663 115.027 115.700 -0.016 0.000 2.572 67 S HA 0.531 5.007 4.470 0.009 0.000 0.279 67 S C 1.473 176.007 174.600 -0.111 0.000 1.341 67 S CA 0.250 58.420 58.200 -0.050 0.000 1.043 67 S CB 0.569 63.645 63.200 -0.207 0.000 0.887 67 S HN 0.529 nan 8.310 nan 0.000 0.516 68 L N 4.074 125.240 121.223 -0.094 0.000 2.920 68 L HA 0.297 4.642 4.340 0.009 0.000 0.257 68 L C 2.122 178.938 176.870 -0.089 0.000 1.150 68 L CA -0.143 54.646 54.840 -0.085 0.000 0.959 68 L CB -0.101 41.926 42.059 -0.054 0.000 1.321 68 L HN 0.598 nan 8.230 nan 0.000 0.555 69 R N 0.665 121.100 120.500 -0.108 0.000 2.241 69 R HA -0.037 4.308 4.340 0.009 0.000 0.224 69 R C 0.439 176.670 176.300 -0.116 0.000 1.101 69 R CA 1.299 57.337 56.100 -0.104 0.000 0.995 69 R CB -0.304 29.930 30.300 -0.111 0.000 0.870 69 R HN 0.369 nan 8.270 nan 0.000 0.463 70 T N -3.193 111.275 114.554 -0.144 0.000 3.041 70 T HA 0.622 4.978 4.350 0.009 0.000 0.321 70 T C -0.506 174.115 174.700 -0.132 0.000 1.184 70 T CA -0.845 61.175 62.100 -0.132 0.000 1.050 70 T CB 2.050 70.826 68.868 -0.152 0.000 1.159 70 T HN 0.100 nan 8.240 nan 0.000 0.469 71 A N 2.205 124.957 122.820 -0.112 0.000 2.346 71 A HA 0.736 5.062 4.320 0.009 0.000 0.252 71 A C 0.889 178.399 177.584 -0.124 0.000 1.089 71 A CA -0.649 51.315 52.037 -0.123 0.000 0.797 71 A CB 0.042 18.974 19.000 -0.113 0.000 1.047 71 A HN 0.994 nan 8.150 nan 0.000 0.494 72 L N -0.797 120.345 121.223 -0.135 0.000 2.993 72 L HA 0.346 4.692 4.340 0.009 0.000 0.264 72 L C -0.506 176.286 176.870 -0.129 0.000 1.154 72 L CA 0.273 55.040 54.840 -0.121 0.000 0.972 72 L CB 0.547 42.539 42.059 -0.111 0.000 1.373 72 L HN 0.565 nan 8.230 nan 0.000 0.564 73 L N -0.315 120.817 121.223 -0.151 0.000 2.493 73 L HA 0.792 5.138 4.340 0.009 0.000 0.265 73 L C -0.236 176.548 176.870 -0.143 0.000 0.954 73 L CA -0.156 54.592 54.840 -0.154 0.000 0.844 73 L CB 1.797 43.742 42.059 -0.189 0.000 1.302 73 L HN -0.069 nan 8.230 nan 0.000 0.405 74 G N 1.808 110.544 108.800 -0.106 0.000 3.175 74 G HA2 0.470 4.436 3.960 0.009 0.000 0.153 74 G HA3 0.470 4.436 3.960 0.009 0.000 0.153 74 G C 0.444 175.307 174.900 -0.061 0.000 1.216 74 G CA -0.013 45.038 45.100 -0.081 0.000 0.943 74 G HN 0.810 nan 8.290 nan 0.000 0.611 75 G N 0.065 108.843 108.800 -0.036 0.000 2.411 75 G HA2 -0.057 3.908 3.960 0.009 0.000 0.213 75 G HA3 -0.057 3.908 3.960 0.009 0.000 0.213 75 G C 1.433 176.331 174.900 -0.002 0.000 1.166 75 G CA 1.021 46.110 45.100 -0.017 0.000 0.802 75 G HN 0.438 nan 8.290 nan 0.000 0.533 76 N N 1.392 120.088 118.700 -0.007 0.000 2.013 76 N HA -0.099 4.647 4.740 0.009 0.000 0.195 76 N C 2.322 177.832 175.510 0.001 0.000 1.051 76 N CA 1.142 54.194 53.050 0.003 0.000 0.851 76 N CB -0.804 37.679 38.487 -0.008 0.000 1.044 76 N HN 0.257 nan 8.380 nan 0.000 0.422 77 L N 1.059 122.264 121.223 -0.030 0.000 2.081 77 L HA -0.162 4.184 4.340 0.009 0.000 0.212 77 L C 2.623 179.466 176.870 -0.045 0.000 1.080 77 L CA 1.339 56.145 54.840 -0.056 0.000 0.754 77 L CB -0.667 41.336 42.059 -0.094 0.000 0.893 77 L HN 0.167 nan 8.230 nan 0.000 0.433 78 A N 0.333 123.133 122.820 -0.034 0.000 1.898 78 A HA -0.171 4.155 4.320 0.009 0.000 0.216 78 A C 2.438 180.070 177.584 0.080 0.000 1.181 78 A CA 1.453 53.480 52.037 -0.018 0.000 0.620 78 A CB -0.372 18.603 19.000 -0.042 0.000 0.819 78 A HN 0.365 nan 8.150 nan 0.000 0.442 79 R N -1.181 119.389 120.500 0.118 0.000 2.075 79 R HA -0.024 4.322 4.340 0.009 0.000 0.226 79 R C 2.443 178.890 176.300 0.245 0.000 1.114 79 R CA 1.214 57.477 56.100 0.270 0.000 0.972 79 R CB -0.309 30.129 30.300 0.230 0.000 0.869 79 R HN 0.510 nan 8.270 nan 0.000 0.437 80 R N 1.625 122.198 120.500 0.122 0.000 2.083 80 R HA -0.138 4.207 4.340 0.009 0.000 0.237 80 R C 2.174 178.552 176.300 0.130 0.000 1.137 80 R CA 1.875 58.026 56.100 0.085 0.000 0.951 80 R CB -0.568 29.755 30.300 0.039 0.000 0.851 80 R HN 0.227 nan 8.270 nan 0.000 0.434 81 A N -0.462 122.427 122.820 0.115 0.000 1.948 81 A HA -0.208 4.117 4.320 0.009 0.000 0.220 81 A C 1.999 179.794 177.584 0.351 0.000 1.177 81 A CA 1.555 53.692 52.037 0.166 0.000 0.636 81 A CB -1.070 17.919 19.000 -0.019 0.000 0.815 81 A HN 0.780 nan 8.150 nan 0.000 0.449 82 W N 0.533 121.888 121.300 0.091 0.000 2.576 82 W HA 0.098 4.762 4.660 0.008 0.000 0.270 82 W C 1.591 178.154 176.519 0.073 0.000 1.255 82 W CA 1.120 58.510 57.345 0.075 0.000 1.314 82 W CB 0.017 29.492 29.460 0.025 0.000 1.101 82 W HN 0.431 nan 8.180 nan 0.000 0.595 83 E N -0.197 119.940 120.200 -0.104 0.000 2.299 83 E HA -0.077 4.279 4.350 0.009 0.000 0.193 83 E C 1.383 177.898 176.600 -0.142 0.000 0.998 83 E CA 0.575 56.804 56.400 -0.285 0.000 0.851 83 E CB 0.117 29.733 29.700 -0.141 0.000 0.795 83 E HN -0.062 nan 8.360 nan 0.000 0.492 84 K N -0.458 119.954 120.400 0.021 0.000 2.498 84 K HA 0.195 4.521 4.320 0.009 0.000 0.207 84 K C 0.699 177.299 176.600 0.000 0.000 1.033 84 K CA 0.481 56.803 56.287 0.058 0.000 1.138 84 K CB 1.294 33.917 32.500 0.204 0.000 0.860 84 K HN 0.231 nan 8.250 nan 0.000 0.490 85 G N 0.791 109.575 108.800 -0.025 0.000 2.659 85 G HA2 -0.253 3.712 3.960 0.009 0.000 0.212 85 G HA3 -0.253 3.712 3.960 0.009 0.000 0.212 85 G C -0.247 174.675 174.900 0.036 0.000 1.226 85 G CA -0.281 44.780 45.100 -0.065 0.000 0.739 85 G HN 0.310 nan 8.290 nan 0.000 0.528 86 W N 1.897 123.221 121.300 0.039 0.000 2.598 86 W HA 0.285 4.953 4.660 0.013 0.000 0.334 86 W C 0.847 177.417 176.519 0.085 0.000 1.006 86 W CA 0.757 58.137 57.345 0.059 0.000 1.121 86 W CB 0.111 29.598 29.460 0.045 0.000 1.094 86 W HN 0.991 nan 8.180 nan 0.000 0.558 87 A N 4.852 127.847 122.820 0.293 0.000 2.786 87 A HA 0.709 5.035 4.320 0.009 0.000 0.346 87 A C 0.378 178.076 177.584 0.190 0.000 1.265 87 A CA 0.093 52.260 52.037 0.217 0.000 0.858 87 A CB -0.059 19.060 19.000 0.198 0.000 1.118 87 A HN 1.529 nan 8.150 nan 0.000 0.482 88 G N -0.397 108.395 108.800 -0.014 0.000 2.770 88 G HA2 0.318 4.283 3.960 0.009 0.000 0.686 88 G HA3 0.318 4.283 3.960 0.009 0.000 0.686 88 G C -1.104 173.761 174.900 -0.059 0.000 1.180 88 G CA -0.364 44.527 45.100 -0.349 0.000 0.767 88 G HN 1.445 nan 8.290 nan 0.000 0.646 89 V N 2.137 121.934 119.914 -0.195 0.000 2.577 89 V HA 0.532 4.658 4.120 0.009 0.000 0.294 89 V C 0.336 176.314 176.094 -0.194 0.000 1.052 89 V CA -0.827 61.390 62.300 -0.138 0.000 0.891 89 V CB 1.669 33.379 31.823 -0.189 0.000 1.017 89 V HN 1.035 nan 8.190 nan 0.000 0.436 90 V N 5.317 125.091 119.914 -0.233 0.000 2.539 90 V HA 0.612 4.738 4.120 0.009 0.000 0.292 90 V C -0.166 175.636 176.094 -0.488 0.000 1.045 90 V CA -0.485 61.528 62.300 -0.479 0.000 0.945 90 V CB 1.957 33.247 31.823 -0.888 0.000 0.993 90 V HN 0.599 nan 8.190 nan 0.000 0.464 91 V N 3.553 123.245 119.914 -0.370 0.000 2.525 91 V HA 0.298 4.424 4.120 0.009 0.000 0.299 91 V C 0.122 176.244 176.094 0.046 0.000 1.034 91 V CA -0.574 61.623 62.300 -0.172 0.000 0.863 91 V CB 1.504 33.236 31.823 -0.152 0.000 0.999 91 V HN 0.955 nan 8.190 nan 0.000 0.423 92 H N 3.763 122.859 119.070 0.043 0.000 2.768 92 H HA 0.533 5.094 4.556 0.009 0.000 0.228 92 H C 0.472 175.874 175.328 0.123 0.000 1.812 92 H CA 0.605 56.783 56.048 0.216 0.000 1.273 92 H CB 0.121 30.072 29.762 0.315 0.000 1.631 92 H HN 0.871 nan 8.280 nan 0.000 0.526 93 G N -0.098 108.697 108.800 -0.008 0.000 2.604 93 G HA2 0.477 4.443 3.960 0.009 0.000 0.242 93 G HA3 0.477 4.443 3.960 0.009 0.000 0.242 93 G C -1.510 173.338 174.900 -0.085 0.000 1.208 93 G CA -0.027 45.018 45.100 -0.091 0.000 0.912 93 G HN 0.416 nan 8.290 nan 0.000 0.502 94 A N -1.297 121.454 122.820 -0.115 0.000 2.263 94 A HA 0.990 5.316 4.320 0.009 0.000 0.318 94 A C 0.038 177.494 177.584 -0.213 0.000 1.111 94 A CA 0.060 52.015 52.037 -0.138 0.000 0.901 94 A CB 1.247 20.186 19.000 -0.102 0.000 1.280 94 A HN 2.190 nan 8.150 nan 0.000 0.503 95 V N -2.730 117.019 119.914 -0.275 0.000 3.203 95 V HA 0.940 5.066 4.120 0.009 0.000 0.305 95 V C -0.833 175.135 176.094 -0.209 0.000 1.361 95 V CA -0.846 61.260 62.300 -0.324 0.000 1.066 95 V CB 1.603 33.059 31.823 -0.611 0.000 1.085 95 V HN 1.510 nan 8.190 nan 0.000 0.456 96 R N -1.122 119.284 120.500 -0.157 0.000 2.752 96 R HA 0.683 5.029 4.340 0.009 0.000 0.271 96 R C -1.602 174.679 176.300 -0.031 0.000 1.026 96 R CA -0.176 55.887 56.100 -0.061 0.000 0.901 96 R CB 1.597 31.866 30.300 -0.052 0.000 1.243 96 R HN 0.755 nan 8.270 nan 0.000 0.463 97 D N 0.425 120.830 120.400 0.008 0.000 2.760 97 D HA -0.120 4.525 4.640 0.009 0.000 0.244 97 D C 0.357 176.686 176.300 0.049 0.000 1.096 97 D CA 1.292 55.301 54.000 0.015 0.000 0.716 97 D CB -1.497 39.298 40.800 -0.007 0.000 1.075 97 D HN 0.774 nan 8.370 nan 0.000 0.434 98 T N -0.292 114.322 114.554 0.100 0.000 2.653 98 T HA -0.270 4.085 4.350 0.009 0.000 0.268 98 T C 1.813 176.553 174.700 0.066 0.000 1.035 98 T CA 1.809 64.002 62.100 0.156 0.000 1.154 98 T CB -0.010 68.934 68.868 0.127 0.000 0.862 98 T HN 0.553 nan 8.240 nan 0.000 0.441 99 E N 0.782 120.999 120.200 0.028 0.000 2.097 99 E HA -0.231 4.125 4.350 0.009 0.000 0.196 99 E C 2.121 178.718 176.600 -0.005 0.000 1.000 99 E CA 1.493 57.894 56.400 0.003 0.000 0.804 99 E CB -0.008 29.691 29.700 -0.002 0.000 0.740 99 E HN 0.631 nan 8.360 nan 0.000 0.454 100 E N 0.227 120.427 120.200 0.001 0.000 2.051 100 E HA -0.127 4.228 4.350 0.009 0.000 0.189 100 E C 2.364 178.950 176.600 -0.023 0.000 0.979 100 E CA 0.900 57.293 56.400 -0.012 0.000 0.803 100 E CB -0.110 29.585 29.700 -0.007 0.000 0.761 100 E HN 0.315 nan 8.360 nan 0.000 0.451 101 L N 0.956 122.179 121.223 -0.001 0.000 2.129 101 L HA -0.213 4.132 4.340 0.009 0.000 0.212 101 L C 2.612 179.465 176.870 -0.029 0.000 1.087 101 L CA 1.082 55.918 54.840 -0.005 0.000 0.757 101 L CB -0.504 41.592 42.059 0.062 0.000 0.896 101 L HN 0.060 nan 8.230 nan 0.000 0.434 102 R N 0.643 121.131 120.500 -0.019 0.000 2.237 102 R HA -0.127 4.219 4.340 0.009 0.000 0.219 102 R C 1.811 178.050 176.300 -0.101 0.000 1.080 102 R CA 1.078 57.147 56.100 -0.053 0.000 0.995 102 R CB -0.216 30.057 30.300 -0.044 0.000 0.875 102 R HN 0.276 nan 8.270 nan 0.000 0.462 103 E N 0.308 120.440 120.200 -0.113 0.000 2.481 103 E HA 0.011 4.367 4.350 0.009 0.000 0.195 103 E C 0.013 176.434 176.600 -0.299 0.000 1.047 103 E CA 0.510 56.814 56.400 -0.161 0.000 0.867 103 E CB 0.264 29.897 29.700 -0.113 0.000 0.858 103 E HN 0.305 nan 8.360 nan 0.000 0.513 104 V N 0.306 120.023 119.914 -0.328 0.000 2.432 104 V HA 0.270 4.396 4.120 0.009 0.000 0.275 104 V C -2.028 173.734 176.094 -0.553 0.000 1.043 104 V CA -1.872 60.084 62.300 -0.573 0.000 0.925 104 V CB 1.300 32.903 31.823 -0.367 0.000 0.985 104 V HN -0.163 nan 8.190 nan 0.000 0.466 105 P HA 0.189 nan 4.420 nan 0.000 0.269 105 P C 0.057 177.188 177.300 -0.281 0.000 1.601 105 P CA 0.235 63.075 63.100 -0.433 0.000 0.831 105 P CB -0.460 31.019 31.700 -0.369 0.000 1.688 106 I N -4.629 115.770 120.570 -0.285 0.000 3.516 106 I HA 0.835 5.011 4.170 0.009 0.000 0.302 106 I C -0.291 175.627 176.117 -0.333 0.000 1.143 106 I CA -1.689 59.487 61.300 -0.206 0.000 1.003 106 I CB 1.508 39.441 38.000 -0.111 0.000 1.347 106 I HN -0.208 nan 8.210 nan 0.000 0.486 107 G N 1.755 110.172 108.800 -0.638 0.000 2.348 107 G HA2 0.666 4.631 3.960 0.009 0.000 0.312 107 G HA3 0.666 4.631 3.960 0.009 0.000 0.312 107 G C -1.081 173.363 174.900 -0.759 0.000 1.126 107 G CA -0.588 43.854 45.100 -1.097 0.000 0.865 107 G HN 0.522 nan 8.290 nan 0.000 0.474 108 L N 2.943 123.922 121.223 -0.407 0.000 2.518 108 L HA 0.346 4.692 4.340 0.009 0.000 0.262 108 L C -0.632 176.210 176.870 -0.047 0.000 0.982 108 L CA -0.420 54.290 54.840 -0.216 0.000 0.873 108 L CB 1.629 43.609 42.059 -0.132 0.000 1.198 108 L HN 0.260 nan 8.230 nan 0.000 0.427 109 L N 3.048 124.219 121.223 -0.087 0.000 2.317 109 L HA 0.967 5.313 4.340 0.009 0.000 0.281 109 L C 0.028 176.886 176.870 -0.020 0.000 1.024 109 L CA -0.438 54.406 54.840 0.006 0.000 0.810 109 L CB 1.873 43.829 42.059 -0.172 0.000 1.240 109 L HN 0.682 nan 8.230 nan 0.000 0.427 110 A N 2.153 125.117 122.820 0.240 0.000 2.612 110 A HA 0.555 4.880 4.320 0.009 0.000 0.293 110 A C 0.178 178.007 177.584 0.408 0.000 1.075 110 A CA -0.630 51.517 52.037 0.182 0.000 0.680 110 A CB 1.115 19.912 19.000 -0.338 0.000 1.279 110 A HN 0.664 nan 8.150 nan 0.000 0.411 111 L N 0.234 121.601 121.223 0.239 0.000 2.027 111 L HA 0.305 4.650 4.340 0.009 0.000 0.206 111 L C 1.165 178.142 176.870 0.179 0.000 1.074 111 L CA 1.817 56.732 54.840 0.125 0.000 0.745 111 L CB -0.399 41.654 42.059 -0.009 0.000 0.898 111 L HN 1.009 nan 8.230 nan 0.000 0.433 112 A N -1.321 121.612 122.820 0.190 0.000 2.586 112 A HA 0.719 5.045 4.320 0.009 0.000 0.291 112 A C -1.354 176.357 177.584 0.211 0.000 1.062 112 A CA -0.167 52.028 52.037 0.263 0.000 0.666 112 A CB 0.598 19.664 19.000 0.111 0.000 1.281 112 A HN 0.027 nan 8.150 nan 0.000 0.421 113 A N 0.127 123.126 122.820 0.299 0.000 2.316 113 A HA 0.819 5.144 4.320 0.009 0.000 0.284 113 A C 0.213 177.832 177.584 0.059 0.000 1.115 113 A CA 0.324 52.464 52.037 0.171 0.000 0.812 113 A CB 0.721 19.904 19.000 0.304 0.000 1.064 113 A HN 1.773 nan 8.150 nan 0.000 0.489 114 T N 1.533 116.087 114.554 0.000 0.000 2.900 114 T HA 0.587 4.943 4.350 0.009 0.000 0.303 114 T C -2.233 172.451 174.700 -0.026 0.000 1.142 114 T CA -1.168 60.922 62.100 -0.017 0.000 1.007 114 T CB 1.556 70.400 68.868 -0.042 0.000 1.156 114 T HN 0.333 nan 8.240 nan 0.000 0.490 115 P HA 0.076 nan 4.420 nan 0.000 0.208 115 P C -0.367 176.912 177.300 -0.036 0.000 1.200 115 P CA 0.753 63.838 63.100 -0.024 0.000 0.924 115 P CB 0.014 31.702 31.700 -0.019 0.000 0.774 116 K N 1.679 122.055 120.400 -0.040 0.000 2.543 116 K HA -0.084 4.242 4.320 0.009 0.000 0.279 116 K C 0.619 177.184 176.600 -0.058 0.000 1.001 116 K CA 0.696 56.955 56.287 -0.047 0.000 1.088 116 K CB -0.056 32.413 32.500 -0.052 0.000 0.863 116 K HN 0.274 nan 8.250 nan 0.000 0.488 117 K N 0.968 121.337 120.400 -0.053 0.000 2.154 117 K HA 0.168 4.494 4.320 0.009 0.000 0.264 117 K C 0.078 176.637 176.600 -0.067 0.000 1.008 117 K CA -0.648 55.604 56.287 -0.059 0.000 0.937 117 K CB 1.403 33.875 32.500 -0.047 0.000 1.002 117 K HN 0.311 nan 8.250 nan 0.000 0.469 118 S N 0.665 116.319 115.700 -0.076 0.000 2.614 118 S HA 0.400 4.875 4.470 0.009 0.000 0.265 118 S C 0.068 174.630 174.600 -0.063 0.000 1.303 118 S CA -0.298 57.852 58.200 -0.084 0.000 1.000 118 S CB 0.487 63.631 63.200 -0.094 0.000 0.935 118 S HN 0.763 nan 8.310 nan 0.000 0.551 119 A N 2.127 124.911 122.820 -0.061 0.000 2.346 119 A HA 0.435 4.761 4.320 0.009 0.000 0.255 119 A C 0.084 177.649 177.584 -0.033 0.000 1.113 119 A CA -0.007 52.006 52.037 -0.040 0.000 0.798 119 A CB 0.088 19.069 19.000 -0.032 0.000 1.073 119 A HN 0.869 nan 8.150 nan 0.000 0.502 120 K N -0.092 120.295 120.400 -0.021 0.000 3.320 120 K HA 0.152 4.478 4.320 0.009 0.000 0.194 120 K C -0.239 176.356 176.600 -0.008 0.000 1.085 120 K CA -0.235 56.041 56.287 -0.017 0.000 0.901 120 K CB 0.846 33.334 32.500 -0.019 0.000 0.765 120 K HN 0.604 nan 8.250 nan 0.000 0.480 121 E N -0.137 120.061 120.200 -0.003 0.000 2.170 121 E HA -0.004 4.352 4.350 0.009 0.000 0.191 121 E C 1.404 178.007 176.600 0.006 0.000 0.981 121 E CA 1.227 57.629 56.400 0.004 0.000 0.830 121 E CB 0.406 30.112 29.700 0.010 0.000 0.775 121 E HN 0.630 nan 8.360 nan 0.000 0.470 122 G N 1.595 110.399 108.800 0.007 0.000 2.253 122 G HA2 -0.251 3.715 3.960 0.009 0.000 0.209 122 G HA3 -0.251 3.715 3.960 0.009 0.000 0.209 122 G C 0.415 175.326 174.900 0.017 0.000 0.997 122 G CA 0.115 45.221 45.100 0.010 0.000 0.640 122 G HN 0.215 nan 8.290 nan 0.000 0.496 123 K N 1.133 121.547 120.400 0.023 0.000 2.561 123 K HA 0.408 4.734 4.320 0.009 0.000 0.280 123 K C 0.829 177.454 176.600 0.041 0.000 0.975 123 K CA 1.494 57.802 56.287 0.035 0.000 1.024 123 K CB -0.103 32.425 32.500 0.047 0.000 0.883 123 K HN 1.626 nan 8.250 nan 0.000 0.496 124 G N 2.121 110.948 108.800 0.045 0.000 2.325 124 G HA2 0.047 4.013 3.960 0.009 0.000 0.285 124 G HA3 0.047 4.013 3.960 0.009 0.000 0.285 124 G C -1.909 173.016 174.900 0.041 0.000 1.303 124 G CA -0.418 44.712 45.100 0.050 0.000 0.970 124 G HN 0.693 nan 8.290 nan 0.000 0.490 125 E N -1.205 119.021 120.200 0.043 0.000 2.311 125 E HA 0.566 4.922 4.350 0.009 0.000 0.281 125 E C -0.957 175.667 176.600 0.040 0.000 0.905 125 E CA -1.029 55.393 56.400 0.037 0.000 0.778 125 E CB 2.154 31.874 29.700 0.034 0.000 1.240 125 E HN 0.547 nan 8.360 nan 0.000 0.410 126 V N 2.575 122.512 119.914 0.038 0.000 2.785 126 V HA 0.084 4.209 4.120 0.009 0.000 0.300 126 V C 0.830 176.951 176.094 0.045 0.000 1.062 126 V CA -0.055 62.272 62.300 0.044 0.000 1.029 126 V CB 0.941 32.792 31.823 0.046 0.000 1.024 126 V HN 0.974 nan 8.190 nan 0.000 0.477 127 D N 0.146 120.578 120.400 0.054 0.000 3.043 127 D HA -0.175 4.471 4.640 0.009 0.000 0.215 127 D C 0.370 176.689 176.300 0.033 0.000 1.165 127 D CA 0.894 54.924 54.000 0.050 0.000 0.953 127 D CB -0.769 40.061 40.800 0.050 0.000 1.115 127 D HN 0.359 nan 8.370 nan 0.000 0.392 128 V N 2.199 122.131 119.914 0.029 0.000 2.655 128 V HA 0.089 4.215 4.120 0.009 0.000 0.300 128 V C -1.414 174.683 176.094 0.005 0.000 1.044 128 V CA -0.706 61.605 62.300 0.018 0.000 1.095 128 V CB 0.777 32.612 31.823 0.020 0.000 0.952 128 V HN -0.025 nan 8.190 nan 0.000 0.485 129 P HA 0.142 nan 4.420 nan 0.000 0.268 129 P C -0.847 176.430 177.300 -0.039 0.000 1.204 129 P CA 0.167 63.251 63.100 -0.028 0.000 0.768 129 P CB 0.668 32.354 31.700 -0.024 0.000 0.842 130 L N 2.646 123.820 121.223 -0.081 0.000 2.334 130 L HA 0.558 4.904 4.340 0.009 0.000 0.270 130 L C 0.763 177.563 176.870 -0.116 0.000 1.018 130 L CA -0.793 53.991 54.840 -0.093 0.000 0.811 130 L CB 1.580 43.553 42.059 -0.143 0.000 1.271 130 L HN 0.327 nan 8.230 nan 0.000 0.443 131 K N 1.621 121.970 120.400 -0.085 0.000 2.664 131 K HA 0.507 4.833 4.320 0.009 0.000 0.234 131 K C -1.903 174.649 176.600 -0.079 0.000 0.980 131 K CA -0.333 55.907 56.287 -0.078 0.000 0.996 131 K CB 1.518 33.995 32.500 -0.040 0.000 1.190 131 K HN 0.361 nan 8.250 nan 0.000 0.479 132 V N 6.190 126.025 119.914 -0.132 0.000 2.378 132 V HA 0.279 4.404 4.120 0.009 0.000 0.288 132 V C 0.743 176.779 176.094 -0.096 0.000 1.016 132 V CA -0.775 61.413 62.300 -0.186 0.000 0.840 132 V CB 1.203 32.863 31.823 -0.273 0.000 0.994 132 V HN 0.891 nan 8.190 nan 0.000 0.431 133 L N 4.989 126.183 121.223 -0.049 0.000 4.001 133 L HA -0.326 4.020 4.340 0.009 0.000 0.413 133 L C 1.275 178.147 176.870 0.004 0.000 1.185 133 L CA 0.704 55.547 54.840 0.006 0.000 0.963 133 L CB -1.861 40.214 42.059 0.025 0.000 1.976 133 L HN 1.128 nan 8.230 nan 0.000 0.939 134 G N -1.938 106.856 108.800 -0.010 0.000 4.244 134 G HA2 -0.294 3.672 3.960 0.009 0.000 0.222 134 G HA3 -0.294 3.672 3.960 0.009 0.000 0.222 134 G C 0.093 174.979 174.900 -0.025 0.000 1.665 134 G CA -0.236 44.858 45.100 -0.010 0.000 1.315 134 G HN 0.228 nan 8.290 nan 0.000 0.637 135 V N 4.046 123.947 119.914 -0.021 0.000 2.625 135 V HA 0.304 4.430 4.120 0.009 0.000 0.305 135 V C 1.040 177.083 176.094 -0.086 0.000 1.055 135 V CA 1.439 63.716 62.300 -0.038 0.000 1.209 135 V CB 0.405 32.217 31.823 -0.020 0.000 0.877 135 V HN 0.813 nan 8.190 nan 0.000 0.489 136 E N 4.917 125.064 120.200 -0.088 0.000 2.313 136 E HA 0.566 4.922 4.350 0.009 0.000 0.272 136 E C -1.200 175.292 176.600 -0.179 0.000 1.038 136 E CA -0.886 55.441 56.400 -0.120 0.000 0.863 136 E CB 1.718 31.372 29.700 -0.077 0.000 1.060 136 E HN 0.311 nan 8.360 nan 0.000 0.402 137 V N 3.754 123.521 119.914 -0.246 0.000 2.325 137 V HA 0.225 4.351 4.120 0.009 0.000 0.280 137 V C -0.772 175.212 176.094 -0.183 0.000 1.016 137 V CA -0.790 61.322 62.300 -0.314 0.000 0.818 137 V CB 0.803 32.215 31.823 -0.685 0.000 1.019 137 V HN 0.619 nan 8.190 nan 0.000 0.434 138 L N 8.923 130.081 121.223 -0.108 0.000 2.309 138 L HA 0.742 5.088 4.340 0.009 0.000 0.282 138 L C -2.166 174.691 176.870 -0.022 0.000 1.036 138 L CA -1.822 52.986 54.840 -0.052 0.000 0.806 138 L CB 1.873 43.913 42.059 -0.031 0.000 1.220 138 L HN 0.352 nan 8.230 nan 0.000 0.429 139 P HA 0.166 nan 4.420 nan 0.000 0.269 139 P C 0.484 177.807 177.300 0.040 0.000 1.215 139 P CA 0.806 63.926 63.100 0.033 0.000 0.780 139 P CB 0.873 32.597 31.700 0.041 0.000 0.898 140 G N 1.106 109.942 108.800 0.060 0.000 2.225 140 G HA2 -0.251 3.714 3.960 0.009 0.000 0.254 140 G HA3 -0.251 3.714 3.960 0.009 0.000 0.254 140 G C 0.377 175.322 174.900 0.074 0.000 0.988 140 G CA 0.434 45.570 45.100 0.061 0.000 0.625 140 G HN 0.913 nan 8.290 nan 0.000 0.527 141 S N -0.308 115.433 115.700 0.068 0.000 2.645 141 S HA 0.731 5.206 4.470 0.009 0.000 0.266 141 S C -0.194 174.495 174.600 0.149 0.000 1.258 141 S CA -0.500 57.751 58.200 0.086 0.000 0.990 141 S CB 1.905 65.128 63.200 0.038 0.000 0.967 141 S HN 1.063 nan 8.310 nan 0.000 0.556 142 F N 0.680 120.619 119.950 -0.019 0.000 2.425 142 F HA 0.724 5.257 4.527 0.010 0.000 0.331 142 F C -0.565 175.211 175.800 -0.039 0.000 1.085 142 F CA -1.350 56.635 58.000 -0.025 0.000 1.028 142 F CB 1.232 40.207 39.000 -0.042 0.000 1.177 142 F HN 0.701 nan 8.300 nan 0.000 0.487 143 L N 6.871 127.642 121.223 -0.754 0.000 2.388 143 L HA 0.662 5.008 4.340 0.009 0.000 0.264 143 L C -2.060 174.352 176.870 -0.764 0.000 0.998 143 L CA -0.853 53.660 54.840 -0.545 0.000 0.817 143 L CB 1.986 43.873 42.059 -0.288 0.000 1.338 143 L HN 0.754 nan 8.230 nan 0.000 0.414 144 L N 4.172 125.111 121.223 -0.474 0.000 2.386 144 L HA 0.937 5.283 4.340 0.009 0.000 0.271 144 L C -1.207 175.427 176.870 -0.393 0.000 0.993 144 L CA -0.273 54.317 54.840 -0.417 0.000 0.819 144 L CB 1.892 43.820 42.059 -0.219 0.000 1.294 144 L HN 0.811 nan 8.230 nan 0.000 0.414 145 A N 3.573 126.091 122.820 -0.504 0.000 2.515 145 A HA 0.851 5.177 4.320 0.009 0.000 0.298 145 A C -1.815 175.626 177.584 -0.238 0.000 1.059 145 A CA -0.400 51.378 52.037 -0.432 0.000 0.698 145 A CB 1.698 20.256 19.000 -0.736 0.000 1.289 145 A HN 0.790 nan 8.150 nan 0.000 0.404 146 D N 0.024 120.374 120.400 -0.084 0.000 2.879 146 D HA 0.069 4.715 4.640 0.009 0.000 0.346 146 D C -0.303 176.016 176.300 0.032 0.000 1.390 146 D CA -0.501 53.500 54.000 0.002 0.000 0.838 146 D CB -0.196 40.601 40.800 -0.006 0.000 1.416 146 D HN 0.294 nan 8.370 nan 0.000 0.493 147 E N -0.157 120.066 120.200 0.039 0.000 2.492 147 E HA -0.120 4.236 4.350 0.009 0.000 0.204 147 E C 0.229 176.853 176.600 0.039 0.000 1.073 147 E CA 1.087 57.511 56.400 0.041 0.000 0.887 147 E CB -0.017 29.701 29.700 0.031 0.000 0.813 147 E HN 0.329 nan 8.360 nan 0.000 0.562 148 D N -0.920 119.499 120.400 0.032 0.000 2.423 148 D HA 0.169 4.814 4.640 0.009 0.000 0.208 148 D C 1.085 177.412 176.300 0.044 0.000 1.068 148 D CA 0.822 54.842 54.000 0.033 0.000 0.860 148 D CB 1.464 42.278 40.800 0.023 0.000 0.992 148 D HN 0.191 nan 8.370 nan 0.000 0.504 149 G N 0.287 109.112 108.800 0.043 0.000 2.302 149 G HA2 0.098 4.063 3.960 0.009 0.000 0.264 149 G HA3 0.098 4.063 3.960 0.009 0.000 0.264 149 G C -1.752 173.153 174.900 0.009 0.000 1.335 149 G CA -0.882 44.255 45.100 0.063 0.000 0.982 149 G HN 0.032 nan 8.290 nan 0.000 0.473 150 L N -0.347 120.889 121.223 0.022 0.000 2.342 150 L HA 0.872 5.217 4.340 0.009 0.000 0.271 150 L C -0.920 175.931 176.870 -0.032 0.000 1.008 150 L CA -1.033 53.783 54.840 -0.040 0.000 0.818 150 L CB 1.935 43.991 42.059 -0.006 0.000 1.296 150 L HN 0.541 nan 8.230 nan 0.000 0.427 151 L N 3.215 124.389 121.223 -0.081 0.000 2.446 151 L HA 0.475 4.820 4.340 0.009 0.000 0.268 151 L C -1.124 175.697 176.870 -0.082 0.000 0.975 151 L CA -0.007 54.795 54.840 -0.064 0.000 0.848 151 L CB 1.536 43.554 42.059 -0.068 0.000 1.225 151 L HN 0.437 nan 8.230 nan 0.000 0.410 152 L N 6.265 127.457 121.223 -0.052 0.000 2.270 152 L HA 0.470 4.816 4.340 0.009 0.000 0.286 152 L C -0.606 176.254 176.870 -0.016 0.000 1.059 152 L CA -0.158 54.652 54.840 -0.050 0.000 0.839 152 L CB 0.766 42.788 42.059 -0.061 0.000 1.221 152 L HN 0.496 nan 8.230 nan 0.000 0.431 153 L N 4.928 126.160 121.223 0.015 0.000 2.334 153 L HA 0.408 4.754 4.340 0.009 0.000 0.275 153 L C -1.479 175.430 176.870 0.064 0.000 1.036 153 L CA -1.680 53.180 54.840 0.033 0.000 0.807 153 L CB 1.663 43.726 42.059 0.007 0.000 1.231 153 L HN 0.279 nan 8.230 nan 0.000 0.438 154 P HA -0.081 nan 4.420 nan 0.000 0.220 154 P C -0.342 176.986 177.300 0.048 0.000 1.148 154 P CA 1.061 64.189 63.100 0.046 0.000 0.803 154 P CB 0.375 32.098 31.700 0.039 0.000 0.782 155 E N -1.730 118.493 120.200 0.038 0.000 2.366 155 E HA 0.331 4.687 4.350 0.009 0.000 0.278 155 E C -2.643 173.907 176.600 -0.084 0.000 0.923 155 E CA -2.577 53.817 56.400 -0.009 0.000 0.761 155 E CB 1.330 31.025 29.700 -0.009 0.000 1.231 155 E HN -0.240 nan 8.360 nan 0.000 0.443 156 P HA 0.127 nan 4.420 nan 0.000 0.273 156 P C -2.494 174.644 177.300 -0.270 0.000 1.248 156 P CA 0.076 62.844 63.100 -0.554 0.000 0.817 156 P CB 0.129 31.416 31.700 -0.688 0.000 0.995 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 157 P CB 0.000 31.657 31.700 -0.072 0.000 0.726