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 2ekb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRML GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 E N 4.710 124.963 120.200 0.088 0.000 2.351 2 E HA 0.411 4.761 4.350 0.000 0.000 0.266 2 E C -1.730 174.930 176.600 0.101 0.000 1.031 2 E CA 0.127 56.575 56.400 0.081 0.000 0.911 2 E CB 0.630 30.410 29.700 0.133 0.000 0.986 2 E HN 0.558 nan 8.360 nan 0.000 0.446 3 L N 5.057 126.290 121.223 0.017 0.000 2.385 3 L HA 0.436 4.776 4.340 0.000 0.000 0.273 3 L C -1.131 175.679 176.870 -0.101 0.000 0.990 3 L CA -0.991 53.858 54.840 0.015 0.000 0.821 3 L CB 1.369 43.391 42.059 -0.062 0.000 1.279 3 L HN 0.601 nan 8.230 nan 0.000 0.412 4 W N 4.166 125.408 121.300 -0.096 0.000 2.329 4 W HA 0.465 5.125 4.660 -0.000 0.000 0.312 4 W C -0.696 175.699 176.519 -0.207 0.000 1.054 4 W CA -0.388 56.873 57.345 -0.139 0.000 1.245 4 W CB 1.277 30.636 29.460 -0.168 0.000 1.255 4 W HN 0.090 nan 8.180 nan 0.000 0.436 5 L N 5.504 126.688 121.223 -0.065 0.000 2.262 5 L HA 0.426 4.766 4.340 0.000 0.000 0.288 5 L C -0.319 176.489 176.870 -0.103 0.000 1.035 5 L CA -0.826 53.947 54.840 -0.112 0.000 0.820 5 L CB 0.596 42.581 42.059 -0.123 0.000 1.204 5 L HN 0.073 nan 8.230 nan 0.000 0.424 6 V N 4.772 124.574 119.914 -0.187 0.000 2.398 6 V HA 0.428 4.548 4.120 0.000 0.000 0.286 6 V C 0.465 176.493 176.094 -0.110 0.000 1.026 6 V CA -0.860 61.334 62.300 -0.176 0.000 0.868 6 V CB 2.070 33.641 31.823 -0.420 0.000 0.982 6 V HN 0.678 nan 8.190 nan 0.000 0.443 7 R N 3.378 123.829 120.500 -0.082 0.000 2.265 7 R HA 0.337 4.677 4.340 0.000 0.000 0.314 7 R C 0.240 176.467 176.300 -0.122 0.000 1.053 7 R CA -0.610 55.404 56.100 -0.144 0.000 0.931 7 R CB 0.522 30.730 30.300 -0.154 0.000 1.024 7 R HN 0.997 nan 8.270 nan 0.000 0.457 8 H N 1.810 120.862 119.070 -0.029 0.000 2.913 8 H HA 0.208 4.764 4.556 0.000 0.000 0.365 8 H C 0.580 175.922 175.328 0.024 0.000 1.155 8 H CA -0.011 56.036 56.048 -0.002 0.000 1.417 8 H CB 0.245 29.958 29.762 -0.082 0.000 1.386 8 H HN 0.730 nan 8.280 nan 0.000 0.614 9 G N 0.464 109.409 108.800 0.242 0.000 2.699 9 G HA2 0.161 4.121 3.960 0.000 0.000 0.246 9 G HA3 0.161 4.121 3.960 0.000 0.000 0.246 9 G C -0.505 174.546 174.900 0.252 0.000 1.219 9 G CA -0.319 44.884 45.100 0.172 0.000 0.866 9 G HN 0.988 nan 8.290 nan 0.000 0.572 10 E N -1.224 119.063 120.200 0.145 0.000 2.404 10 E HA 0.426 4.776 4.350 0.000 0.000 0.261 10 E C 0.358 177.038 176.600 0.133 0.000 1.074 10 E CA -0.240 56.249 56.400 0.148 0.000 0.917 10 E CB 0.677 30.433 29.700 0.094 0.000 0.965 10 E HN 0.498 nan 8.360 nan 0.000 0.433 11 T N -0.430 114.209 114.554 0.141 0.000 2.883 11 T HA 0.287 4.637 4.350 0.000 0.000 0.284 11 T C 1.043 175.801 174.700 0.096 0.000 1.041 11 T CA -0.990 61.152 62.100 0.071 0.000 1.007 11 T CB 0.634 69.515 68.868 0.022 0.000 1.220 11 T HN 0.503 nan 8.240 nan 0.000 0.552 12 L N -0.865 120.395 121.223 0.062 0.000 2.191 12 L HA 0.016 4.356 4.340 0.000 0.000 0.212 12 L C 1.980 179.033 176.870 0.306 0.000 1.103 12 L CA 1.097 56.020 54.840 0.139 0.000 0.769 12 L CB -0.338 41.787 42.059 0.110 0.000 0.908 12 L HN 0.673 nan 8.230 nan 0.000 0.438 13 W N 0.031 121.367 121.300 0.060 0.000 2.825 13 W HA -0.069 4.591 4.660 0.000 0.000 0.243 13 W C 2.284 178.838 176.519 0.058 0.000 1.293 13 W CA 0.476 57.857 57.345 0.060 0.000 1.403 13 W CB -1.004 28.498 29.460 0.070 0.000 1.134 13 W HN 0.295 nan 8.180 nan 0.000 0.666 14 N N 1.380 120.241 118.700 0.268 0.000 2.173 14 N HA -0.153 4.587 4.740 0.000 0.000 0.184 14 N C 1.980 177.558 175.510 0.112 0.000 1.025 14 N CA 1.919 55.068 53.050 0.165 0.000 0.852 14 N CB -0.258 38.312 38.487 0.139 0.000 0.998 14 N HN 0.196 nan 8.380 nan 0.000 0.427 15 R N -0.056 120.513 120.500 0.115 0.000 2.235 15 R HA 0.092 4.432 4.340 0.000 0.000 0.213 15 R C 1.201 177.549 176.300 0.080 0.000 1.059 15 R CA 1.197 57.347 56.100 0.083 0.000 0.997 15 R CB -0.251 30.096 30.300 0.078 0.000 0.884 15 R HN 0.328 nan 8.270 nan 0.000 0.462 16 E N 0.411 120.675 120.200 0.107 0.000 2.400 16 E HA 0.087 4.437 4.350 0.000 0.000 0.195 16 E C 0.431 177.048 176.600 0.028 0.000 1.012 16 E CA 0.343 56.785 56.400 0.071 0.000 0.875 16 E CB 0.533 30.289 29.700 0.095 0.000 0.859 16 E HN 0.609 nan 8.360 nan 0.000 0.498 17 G N 2.333 111.159 108.800 0.044 0.000 2.212 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.255 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.255 17 G C -0.209 174.680 174.900 -0.017 0.000 1.062 17 G CA 0.096 45.212 45.100 0.028 0.000 0.815 17 G HN 0.081 nan 8.290 nan 0.000 0.497 18 R N -0.617 119.826 120.500 -0.096 0.000 2.532 18 R HA 0.569 4.909 4.340 0.000 0.000 0.295 18 R C 0.708 176.901 176.300 -0.179 0.000 0.968 18 R CA -1.158 54.754 56.100 -0.314 0.000 0.916 18 R CB 0.674 30.423 30.300 -0.918 0.000 1.124 18 R HN 0.171 nan 8.270 nan 0.000 0.463 19 M N 3.442 122.876 119.600 -0.277 0.000 2.356 19 M HA 0.039 4.519 4.480 0.000 0.000 0.348 19 M C -0.473 175.865 176.300 0.062 0.000 1.595 19 M CA -0.132 54.960 55.300 -0.347 0.000 1.095 19 M CB -0.621 31.501 32.600 -0.798 0.000 1.963 19 M HN 0.312 nan 8.290 nan 0.000 0.459 20 L N 4.453 125.895 121.223 0.365 0.000 2.295 20 L HA 0.668 5.008 4.340 0.000 0.000 0.281 20 L C 0.350 177.618 176.870 0.663 0.000 1.018 20 L CA 0.371 55.596 54.840 0.642 0.000 0.841 20 L CB 0.959 43.353 42.059 0.559 0.000 1.218 20 L HN 0.763 nan 8.230 nan 0.000 0.424 21 G N 3.053 112.246 108.800 0.654 0.000 2.542 21 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 21 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 21 G C -0.154 174.972 174.900 0.376 0.000 1.976 21 G CA 0.010 45.347 45.100 0.394 0.000 0.722 21 G HN 0.566 nan 8.290 nan 0.000 0.798 22 W N 2.349 123.664 121.300 0.026 0.000 3.290 22 W HA 0.397 5.057 4.660 -0.000 0.000 0.287 22 W C 0.508 176.997 176.519 -0.051 0.000 1.288 22 W CA -0.702 56.578 57.345 -0.107 0.000 1.725 22 W CB -0.724 28.537 29.460 -0.331 0.000 1.103 22 W HN -0.046 nan 8.180 nan 0.000 0.670 23 T N 1.213 115.913 114.554 0.243 0.000 2.799 23 T HA -0.063 4.287 4.350 0.000 0.000 0.296 23 T C -0.012 174.657 174.700 -0.051 0.000 0.947 23 T CA 0.136 62.290 62.100 0.090 0.000 1.141 23 T CB 0.637 69.547 68.868 0.070 0.000 0.891 23 T HN -0.169 nan 8.240 nan 0.000 0.533 24 D N 4.308 124.660 120.400 -0.080 0.000 2.688 24 D HA 0.157 4.797 4.640 0.000 0.000 0.228 24 D C 0.134 176.333 176.300 -0.169 0.000 1.116 24 D CA -0.139 53.792 54.000 -0.115 0.000 1.023 24 D CB -0.445 40.298 40.800 -0.095 0.000 1.100 24 D HN 0.440 nan 8.370 nan 0.000 0.487 25 L N 2.260 123.339 121.223 -0.241 0.000 2.436 25 L HA 0.359 4.699 4.340 0.000 0.000 0.265 25 L C -1.607 175.145 176.870 -0.195 0.000 1.168 25 L CA -1.509 53.161 54.840 -0.283 0.000 0.815 25 L CB 0.671 42.471 42.059 -0.432 0.000 1.109 25 L HN 0.180 nan 8.230 nan 0.000 0.462 26 P HA 0.282 nan 4.420 nan 0.000 0.281 26 P C -0.846 176.397 177.300 -0.095 0.000 1.281 26 P CA -0.670 62.361 63.100 -0.115 0.000 0.811 26 P CB 1.169 32.815 31.700 -0.090 0.000 1.154 27 L N 0.272 121.456 121.223 -0.066 0.000 2.439 27 L HA 0.284 4.624 4.340 0.000 0.000 0.261 27 L C 1.544 178.405 176.870 -0.014 0.000 1.153 27 L CA -0.311 54.513 54.840 -0.027 0.000 0.808 27 L CB 0.460 42.513 42.059 -0.011 0.000 1.126 27 L HN 0.495 nan 8.230 nan 0.000 0.460 28 T N -1.542 113.018 114.554 0.009 0.000 2.824 28 T HA 0.373 4.723 4.350 0.000 0.000 0.277 28 T C 1.102 175.810 174.700 0.013 0.000 0.975 28 T CA -0.177 61.931 62.100 0.013 0.000 0.966 28 T CB 1.390 70.276 68.868 0.029 0.000 1.054 28 T HN 0.624 nan 8.240 nan 0.000 0.533 29 A N 0.112 122.940 122.820 0.012 0.000 1.940 29 A HA -0.075 4.245 4.320 0.000 0.000 0.219 29 A C 2.243 179.837 177.584 0.017 0.000 1.176 29 A CA 1.987 54.030 52.037 0.011 0.000 0.631 29 A CB -1.170 17.836 19.000 0.010 0.000 0.814 29 A HN 0.938 nan 8.150 nan 0.000 0.446 30 E N 0.126 120.340 120.200 0.023 0.000 2.150 30 E HA -0.022 4.328 4.350 0.000 0.000 0.193 30 E C 1.954 178.575 176.600 0.035 0.000 0.985 30 E CA 1.368 57.785 56.400 0.028 0.000 0.814 30 E CB -0.805 28.914 29.700 0.031 0.000 0.752 30 E HN 0.400 nan 8.360 nan 0.000 0.466 31 G N 0.368 109.192 108.800 0.040 0.000 2.408 31 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 31 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 31 G C 1.393 176.319 174.900 0.043 0.000 1.150 31 G CA 0.744 45.876 45.100 0.053 0.000 0.776 31 G HN 0.344 nan 8.290 nan 0.000 0.542 32 E N 0.491 120.707 120.200 0.026 0.000 2.107 32 E HA 0.038 4.388 4.350 0.000 0.000 0.191 32 E C 2.904 179.517 176.600 0.021 0.000 0.982 32 E CA 0.583 56.993 56.400 0.017 0.000 0.809 32 E CB -0.113 29.589 29.700 0.004 0.000 0.756 32 E HN 0.408 nan 8.360 nan 0.000 0.459 33 A N 1.453 124.287 122.820 0.023 0.000 1.902 33 A HA -0.246 4.074 4.320 0.000 0.000 0.217 33 A C 2.061 179.664 177.584 0.032 0.000 1.181 33 A CA 1.319 53.370 52.037 0.023 0.000 0.623 33 A CB -0.397 18.616 19.000 0.021 0.000 0.818 33 A HN 0.167 nan 8.150 nan 0.000 0.443 34 Q N -0.537 119.287 119.800 0.040 0.000 2.124 34 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 34 Q C 2.404 178.441 176.000 0.063 0.000 0.977 34 Q CA 1.338 57.171 55.803 0.049 0.000 0.850 34 Q CB -0.404 28.366 28.738 0.053 0.000 0.901 34 Q HN 0.680 nan 8.270 nan 0.000 0.429 35 A N 1.466 124.324 122.820 0.063 0.000 1.902 35 A HA -0.188 4.132 4.320 0.000 0.000 0.217 35 A C 2.023 179.649 177.584 0.071 0.000 1.181 35 A CA 1.227 53.311 52.037 0.077 0.000 0.623 35 A CB -0.372 18.658 19.000 0.049 0.000 0.818 35 A HN 0.201 nan 8.150 nan 0.000 0.443 36 R N -0.766 119.761 120.500 0.045 0.000 2.096 36 R HA -0.065 4.275 4.340 0.000 0.000 0.235 36 R C 2.324 178.650 176.300 0.043 0.000 1.127 36 R CA 1.298 57.420 56.100 0.035 0.000 0.968 36 R CB -0.307 30.004 30.300 0.018 0.000 0.861 36 R HN 0.465 nan 8.270 nan 0.000 0.440 37 R N 0.630 121.157 120.500 0.045 0.000 2.152 37 R HA -0.056 4.284 4.340 0.000 0.000 0.232 37 R C 2.181 178.516 176.300 0.057 0.000 1.117 37 R CA 0.883 57.009 56.100 0.044 0.000 0.981 37 R CB -0.223 30.101 30.300 0.041 0.000 0.870 37 R HN 0.232 nan 8.270 nan 0.000 0.451 38 L N 0.507 121.781 121.223 0.084 0.000 2.275 38 L HA -0.131 4.209 4.340 0.000 0.000 0.215 38 L C 2.465 179.407 176.870 0.121 0.000 1.119 38 L CA 0.988 55.894 54.840 0.110 0.000 0.790 38 L CB -0.293 41.867 42.059 0.167 0.000 0.919 38 L HN 0.122 nan 8.230 nan 0.000 0.443 39 K N 0.607 121.070 120.400 0.105 0.000 2.152 39 K HA -0.150 4.170 4.320 0.000 0.000 0.206 39 K C 1.663 178.277 176.600 0.023 0.000 1.048 39 K CA 1.354 57.684 56.287 0.072 0.000 0.933 39 K CB -0.167 32.346 32.500 0.023 0.000 0.721 39 K HN 0.351 nan 8.250 nan 0.000 0.447 40 G N -1.330 107.481 108.800 0.019 0.000 3.233 40 G HA2 0.221 4.181 3.960 0.000 0.000 0.227 40 G HA3 0.221 4.181 3.960 0.000 0.000 0.227 40 G C 0.652 175.550 174.900 -0.004 0.000 1.175 40 G CA 0.387 45.487 45.100 0.001 0.000 0.781 40 G HN 0.356 nan 8.290 nan 0.000 0.542 41 A N -0.377 122.439 122.820 -0.007 0.000 1.878 41 A HA 0.465 4.785 4.320 0.000 0.000 0.201 41 A C 0.755 178.242 177.584 -0.161 0.000 1.684 41 A CA -0.193 51.819 52.037 -0.041 0.000 1.113 41 A CB 0.147 19.149 19.000 0.003 0.000 1.131 41 A HN 0.179 nan 8.150 nan 0.000 0.472 42 L N 3.057 124.196 121.223 -0.140 0.000 2.453 42 L HA 0.252 4.592 4.340 0.000 0.000 0.272 42 L C -1.938 174.798 176.870 -0.224 0.000 1.182 42 L CA -1.520 53.128 54.840 -0.319 0.000 0.858 42 L CB 0.230 42.255 42.059 -0.057 0.000 1.120 42 L HN 0.274 nan 8.230 nan 0.000 0.474 43 P HA 0.054 nan 4.420 nan 0.000 0.274 43 P C -0.410 176.898 177.300 0.013 0.000 1.231 43 P CA -0.548 62.417 63.100 -0.224 0.000 0.790 43 P CB 0.916 32.438 31.700 -0.296 0.000 0.951 44 S N 2.014 117.724 115.700 0.017 0.000 4.069 44 S HA 0.264 4.734 4.470 0.000 0.000 0.192 44 S C 0.561 175.231 174.600 0.117 0.000 1.441 44 S CA -0.599 57.634 58.200 0.054 0.000 0.994 44 S CB -1.260 61.901 63.200 -0.066 0.000 1.456 44 S HN 0.273 nan 8.310 nan 0.000 0.458 45 L N 0.281 121.621 121.223 0.196 0.000 2.416 45 L HA 0.576 4.916 4.340 0.000 0.000 0.263 45 L C -2.320 174.671 176.870 0.202 0.000 1.065 45 L CA -3.073 51.864 54.840 0.162 0.000 0.798 45 L CB -0.019 42.128 42.059 0.148 0.000 1.267 45 L HN 0.099 nan 8.230 nan 0.000 0.467 46 P HA 0.081 nan 4.420 nan 0.000 0.265 46 P C -1.118 176.242 177.300 0.100 0.000 1.193 46 P CA 0.115 63.275 63.100 0.100 0.000 0.765 46 P CB 0.637 32.414 31.700 0.129 0.000 0.823 47 A N 3.117 125.925 122.820 -0.021 0.000 2.340 47 A HA 0.809 5.129 4.320 0.000 0.000 0.331 47 A C -1.062 176.367 177.584 -0.258 0.000 1.140 47 A CA -0.345 51.708 52.037 0.028 0.000 0.801 47 A CB 0.558 19.697 19.000 0.232 0.000 1.234 47 A HN 0.390 nan 8.150 nan 0.000 0.469 48 F N 0.080 120.148 119.950 0.197 0.000 2.599 48 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 48 F C 0.436 176.363 175.800 0.210 0.000 1.076 48 F CA -0.290 57.845 58.000 0.225 0.000 0.937 48 F CB 2.596 41.748 39.000 0.253 0.000 1.282 48 F HN 0.591 nan 8.300 nan 0.000 0.460 49 S N 0.374 116.280 115.700 0.343 0.000 2.550 49 S HA 0.498 4.968 4.470 0.000 0.000 0.270 49 S C -0.937 173.733 174.600 0.117 0.000 1.145 49 S CA -0.639 57.694 58.200 0.222 0.000 0.852 49 S CB 1.539 64.838 63.200 0.166 0.000 1.119 49 S HN 0.841 nan 8.310 nan 0.000 0.465 50 S N 1.339 117.085 115.700 0.076 0.000 2.573 50 S HA 0.101 4.571 4.470 0.000 0.000 0.277 50 S C 0.995 175.607 174.600 0.021 0.000 1.346 50 S CA 0.539 58.775 58.200 0.059 0.000 1.034 50 S CB 0.248 63.584 63.200 0.227 0.000 0.879 50 S HN 0.784 nan 8.310 nan 0.000 0.528 51 D N 3.225 123.597 120.400 -0.045 0.000 2.349 51 D HA -0.007 4.633 4.640 0.000 0.000 0.224 51 D C 0.588 176.833 176.300 -0.092 0.000 1.029 51 D CA 0.091 54.043 54.000 -0.080 0.000 0.879 51 D CB -0.397 40.327 40.800 -0.126 0.000 0.906 51 D HN 0.465 nan 8.370 nan 0.000 0.528 52 L N 0.843 122.026 121.223 -0.066 0.000 2.456 52 L HA 0.006 4.346 4.340 0.000 0.000 0.272 52 L C 1.800 178.629 176.870 -0.068 0.000 1.189 52 L CA -0.744 54.054 54.840 -0.071 0.000 0.846 52 L CB 0.886 42.937 42.059 -0.014 0.000 1.111 52 L HN -0.080 nan 8.230 nan 0.000 0.475 53 L N 3.803 124.970 121.223 -0.093 0.000 2.021 53 L HA -0.264 4.076 4.340 0.000 0.000 0.215 53 L C 2.848 179.649 176.870 -0.117 0.000 1.074 53 L CA 2.069 56.849 54.840 -0.100 0.000 0.760 53 L CB -0.576 41.422 42.059 -0.101 0.000 0.889 53 L HN 0.764 nan 8.230 nan 0.000 0.433 54 R N -0.568 119.836 120.500 -0.160 0.000 2.120 54 R HA -0.093 4.247 4.340 0.000 0.000 0.234 54 R C 2.017 178.210 176.300 -0.177 0.000 1.123 54 R CA 1.405 57.371 56.100 -0.223 0.000 0.975 54 R CB -1.036 28.988 30.300 -0.459 0.000 0.866 54 R HN 0.431 nan 8.270 nan 0.000 0.446 55 A N 1.782 124.507 122.820 -0.159 0.000 1.874 55 A HA -0.015 4.305 4.320 0.000 0.000 0.214 55 A C 2.256 179.790 177.584 -0.083 0.000 1.189 55 A CA 0.795 52.786 52.037 -0.077 0.000 0.615 55 A CB -0.315 18.634 19.000 -0.086 0.000 0.830 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 R N -0.931 119.512 120.500 -0.095 0.000 2.083 56 R HA -0.158 4.182 4.340 0.000 0.000 0.237 56 R C 2.435 178.639 176.300 -0.160 0.000 1.137 56 R CA 1.718 57.744 56.100 -0.124 0.000 0.951 56 R CB -0.287 29.957 30.300 -0.093 0.000 0.851 56 R HN 0.416 nan 8.270 nan 0.000 0.434 57 R N 0.584 121.009 120.500 -0.124 0.000 2.092 57 R HA -0.061 4.279 4.340 0.000 0.000 0.231 57 R C 1.926 178.153 176.300 -0.122 0.000 1.119 57 R CA 1.924 57.959 56.100 -0.109 0.000 0.970 57 R CB -0.670 29.581 30.300 -0.081 0.000 0.864 57 R HN 0.102 nan 8.270 nan 0.000 0.440 58 T N 0.207 114.691 114.554 -0.116 0.000 2.708 58 T HA -0.078 4.272 4.350 0.000 0.000 0.266 58 T C 1.767 176.275 174.700 -0.321 0.000 1.037 58 T CA 1.468 63.517 62.100 -0.086 0.000 1.146 58 T CB -0.489 68.422 68.868 0.073 0.000 0.865 58 T HN 0.422 nan 8.240 nan 0.000 0.435 59 A N 1.410 123.784 122.820 -0.742 0.000 1.877 59 A HA -0.171 4.149 4.320 0.000 0.000 0.216 59 A C 2.215 179.514 177.584 -0.475 0.000 1.186 59 A CA 2.065 53.266 52.037 -1.394 0.000 0.620 59 A CB -0.706 17.512 19.000 -1.303 0.000 0.822 59 A HN 0.637 nan 8.150 nan 0.000 0.443 60 E N -0.149 119.883 120.200 -0.280 0.000 2.058 60 E HA -0.178 4.172 4.350 0.000 0.000 0.194 60 E C 1.881 178.429 176.600 -0.087 0.000 0.997 60 E CA 1.291 57.608 56.400 -0.138 0.000 0.801 60 E CB -0.240 29.392 29.700 -0.112 0.000 0.746 60 E HN 0.608 nan 8.360 nan 0.000 0.450 61 L N 0.165 121.341 121.223 -0.079 0.000 2.275 61 L HA -0.058 4.282 4.340 0.000 0.000 0.215 61 L C 2.322 179.195 176.870 0.006 0.000 1.119 61 L CA 0.680 55.500 54.840 -0.034 0.000 0.790 61 L CB -0.210 41.836 42.059 -0.022 0.000 0.919 61 L HN 0.215 nan 8.230 nan 0.000 0.443 62 A N -0.516 122.329 122.820 0.040 0.000 2.238 62 A HA 0.305 4.625 4.320 0.000 0.000 0.208 62 A C 1.611 179.295 177.584 0.166 0.000 1.177 62 A CA 0.732 52.880 52.037 0.184 0.000 0.804 62 A CB -0.243 18.980 19.000 0.372 0.000 0.823 62 A HN 0.487 nan 8.150 nan 0.000 0.482 63 G N -2.119 106.692 108.800 0.018 0.000 2.131 63 G HA2 -0.187 3.773 3.960 0.000 0.000 0.201 63 G HA3 -0.187 3.773 3.960 0.000 0.000 0.201 63 G C -0.202 174.477 174.900 -0.368 0.000 1.000 63 G CA 0.020 45.012 45.100 -0.180 0.000 0.680 63 G HN 0.301 nan 8.290 nan 0.000 0.514 64 F N 0.320 120.205 119.950 -0.109 0.000 2.556 64 F HA 0.752 5.279 4.527 -0.000 0.000 0.327 64 F C 0.674 176.396 175.800 -0.130 0.000 1.059 64 F CA -0.955 56.991 58.000 -0.090 0.000 0.953 64 F CB 2.448 41.425 39.000 -0.037 0.000 1.227 64 F HN -0.048 nan 8.300 nan 0.000 0.478 65 S N 2.628 118.390 115.700 0.104 0.000 2.252 65 S HA 0.318 4.788 4.470 0.000 0.000 0.187 65 S C -2.607 172.006 174.600 0.022 0.000 1.587 65 S CA -0.980 57.228 58.200 0.014 0.000 1.215 65 S CB 0.211 63.401 63.200 -0.017 0.000 1.085 65 S HN 0.299 nan 8.310 nan 0.000 0.466 66 P HA 0.312 nan 4.420 nan 0.000 0.274 66 P C -0.668 176.619 177.300 -0.021 0.000 1.231 66 P CA -0.591 62.512 63.100 0.005 0.000 0.790 66 P CB 0.851 32.590 31.700 0.064 0.000 0.951 67 R N 1.298 121.758 120.500 -0.067 0.000 2.340 67 R HA 0.388 4.728 4.340 0.000 0.000 0.300 67 R C -0.004 176.429 176.300 0.223 0.000 1.069 67 R CA -0.575 55.552 56.100 0.046 0.000 0.984 67 R CB 0.311 30.651 30.300 0.067 0.000 1.003 67 R HN 0.467 nan 8.270 nan 0.000 0.459 68 L N 4.165 125.435 121.223 0.078 0.000 2.292 68 L HA 0.353 4.693 4.340 0.000 0.000 0.284 68 L C -0.809 176.003 176.870 -0.096 0.000 1.065 68 L CA -0.393 54.473 54.840 0.044 0.000 0.806 68 L CB 0.440 42.468 42.059 -0.052 0.000 1.175 68 L HN 0.524 nan 8.230 nan 0.000 0.431 69 Y N 3.069 123.367 120.300 -0.004 0.000 2.331 69 Y HA 0.278 4.829 4.550 0.000 0.000 0.326 69 Y C -1.872 173.926 175.900 -0.170 0.000 1.020 69 Y CA -1.553 56.504 58.100 -0.072 0.000 1.136 69 Y CB 1.885 40.260 38.460 -0.141 0.000 1.157 69 Y HN 0.400 nan 8.280 nan 0.000 0.444 70 P HA -0.099 nan 4.420 nan 0.000 0.225 70 P C 0.673 177.913 177.300 -0.101 0.000 1.148 70 P CA 1.228 64.245 63.100 -0.138 0.000 0.779 70 P CB 0.446 32.045 31.700 -0.169 0.000 0.780 71 E N -0.713 119.451 120.200 -0.061 0.000 2.265 71 E HA -0.091 4.259 4.350 0.000 0.000 0.196 71 E C 1.385 177.861 176.600 -0.207 0.000 0.996 71 E CA 0.734 57.082 56.400 -0.088 0.000 0.832 71 E CB -0.728 28.947 29.700 -0.042 0.000 0.756 71 E HN 0.290 nan 8.360 nan 0.000 0.491 72 L N 0.488 121.537 121.223 -0.290 0.000 2.612 72 L HA 0.116 4.456 4.340 0.000 0.000 0.230 72 L C 0.622 177.529 176.870 0.062 0.000 1.140 72 L CA -0.138 54.569 54.840 -0.221 0.000 0.896 72 L CB 0.068 41.944 42.059 -0.304 0.000 1.065 72 L HN -0.042 nan 8.230 nan 0.000 0.447 73 R N 0.702 121.224 120.500 0.037 0.000 2.641 73 R HA 0.080 4.420 4.340 0.000 0.000 0.269 73 R C 0.385 176.760 176.300 0.125 0.000 1.074 73 R CA -0.387 55.711 56.100 -0.003 0.000 1.133 73 R CB 0.638 30.791 30.300 -0.246 0.000 1.029 73 R HN -0.063 nan 8.270 nan 0.000 0.488 74 E N 1.708 121.752 120.200 -0.261 0.000 2.428 74 E HA -0.008 4.342 4.350 0.000 0.000 0.257 74 E C -0.302 176.256 176.600 -0.070 0.000 1.197 74 E CA -0.146 56.181 56.400 -0.122 0.000 0.974 74 E CB 0.464 30.003 29.700 -0.269 0.000 0.976 74 E HN 0.442 nan 8.360 nan 0.000 0.463 75 I N 2.135 122.292 120.570 -0.688 0.000 2.754 75 I HA -0.022 4.148 4.170 0.000 0.000 0.285 75 I C 0.134 175.812 176.117 -0.731 0.000 1.166 75 I CA -0.024 60.764 61.300 -0.853 0.000 1.417 75 I CB 0.391 37.575 38.000 -1.359 0.000 1.382 75 I HN 0.599 nan 8.210 nan 0.000 0.588 76 H N 7.225 125.758 119.070 -0.895 0.000 2.864 76 H HA 0.117 4.673 4.556 0.000 0.000 0.281 76 H C -0.122 174.814 175.328 -0.653 0.000 1.093 76 H CA -0.496 54.849 56.048 -1.172 0.000 1.453 76 H CB 0.500 29.176 29.762 -1.809 0.000 1.462 76 H HN 0.630 nan 8.280 nan 0.000 0.480 77 F N 3.900 123.797 119.950 -0.089 0.000 2.802 77 F HA 0.067 4.594 4.527 0.000 0.000 0.300 77 F C 2.005 177.644 175.800 -0.267 0.000 1.168 77 F CA 0.795 58.737 58.000 -0.096 0.000 1.433 77 F CB -0.392 38.634 39.000 0.044 0.000 1.115 77 F HN 0.972 nan 8.300 nan 0.000 0.582 78 G N 1.173 109.713 108.800 -0.433 0.000 2.634 78 G HA2 -0.394 3.566 3.960 0.000 0.000 0.309 78 G HA3 -0.394 3.566 3.960 0.000 0.000 0.309 78 G C 1.459 176.295 174.900 -0.107 0.000 1.265 78 G CA 0.680 45.515 45.100 -0.442 0.000 0.998 78 G HN 0.552 nan 8.290 nan 0.000 0.551 79 A N -0.636 122.116 122.820 -0.113 0.000 2.125 79 A HA 0.291 4.611 4.320 0.000 0.000 0.219 79 A C 2.480 180.031 177.584 -0.054 0.000 1.156 79 A CA 1.986 53.989 52.037 -0.057 0.000 0.671 79 A CB -0.309 18.650 19.000 -0.068 0.000 0.794 79 A HN 0.820 nan 8.150 nan 0.000 0.459 80 L N -0.176 121.004 121.223 -0.073 0.000 2.554 80 L HA 0.021 4.361 4.340 0.000 0.000 0.226 80 L C 0.233 177.068 176.870 -0.060 0.000 1.137 80 L CA -0.178 54.598 54.840 -0.107 0.000 0.863 80 L CB -0.296 41.659 42.059 -0.173 0.000 0.985 80 L HN 0.280 nan 8.230 nan 0.000 0.451 81 E N 1.066 121.325 120.200 0.098 0.000 2.558 81 E HA -0.007 4.343 4.350 0.000 0.000 0.255 81 E C 1.180 177.780 176.600 -0.001 0.000 0.968 81 E CA 1.051 57.578 56.400 0.211 0.000 0.939 81 E CB 0.555 30.473 29.700 0.364 0.000 0.921 81 E HN 0.376 nan 8.360 nan 0.000 0.477 82 G N 2.278 110.878 108.800 -0.334 0.000 2.205 82 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 82 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 82 G C 0.518 175.013 174.900 -0.675 0.000 0.980 82 G CA 0.281 44.712 45.100 -1.114 0.000 0.632 82 G HN 0.821 nan 8.290 nan 0.000 0.533 83 A N 0.245 122.831 122.820 -0.389 0.000 2.407 83 A HA 0.669 4.989 4.320 0.000 0.000 0.248 83 A C 0.737 178.158 177.584 -0.271 0.000 1.082 83 A CA -0.133 51.737 52.037 -0.278 0.000 0.785 83 A CB 0.333 19.208 19.000 -0.208 0.000 1.020 83 A HN 0.872 nan 8.150 nan 0.000 0.489 84 L N 3.068 124.172 121.223 -0.198 0.000 2.410 84 L HA -0.031 4.309 4.340 0.000 0.000 0.273 84 L C 1.477 178.310 176.870 -0.061 0.000 1.144 84 L CA -0.241 54.525 54.840 -0.123 0.000 0.863 84 L CB 0.632 42.635 42.059 -0.092 0.000 1.140 84 L HN 1.057 nan 8.230 nan 0.000 0.463 85 W N 4.383 125.588 121.300 -0.158 0.000 2.321 85 W HA -0.243 4.417 4.660 0.000 0.000 0.306 85 W C 1.730 178.206 176.519 -0.073 0.000 1.217 85 W CA 2.075 59.345 57.345 -0.124 0.000 1.257 85 W CB 0.133 29.529 29.460 -0.107 0.000 1.145 85 W HN 0.876 nan 8.180 nan 0.000 0.509 86 E N 0.093 120.281 120.200 -0.019 0.000 2.130 86 E HA -0.270 4.080 4.350 0.000 0.000 0.196 86 E C 1.938 178.432 176.600 -0.177 0.000 0.998 86 E CA 2.560 58.907 56.400 -0.089 0.000 0.806 86 E CB -0.355 29.356 29.700 0.019 0.000 0.738 86 E HN 0.256 nan 8.360 nan 0.000 0.459 87 T N -1.537 112.925 114.554 -0.155 0.000 3.107 87 T HA 0.201 4.551 4.350 0.000 0.000 0.249 87 T C 0.958 175.569 174.700 -0.148 0.000 1.096 87 T CA -0.370 61.651 62.100 -0.132 0.000 1.012 87 T CB -0.152 68.661 68.868 -0.091 0.000 0.977 87 T HN -0.002 nan 8.240 nan 0.000 0.527 88 L N 2.607 123.692 121.223 -0.230 0.000 2.525 88 L HA 0.172 4.512 4.340 0.000 0.000 0.278 88 L C 0.625 177.436 176.870 -0.099 0.000 1.218 88 L CA -0.261 54.486 54.840 -0.156 0.000 0.878 88 L CB 0.027 41.911 42.059 -0.292 0.000 1.127 88 L HN 0.290 nan 8.230 nan 0.000 0.492 89 D N 4.545 124.979 120.400 0.057 0.000 2.525 89 D HA -0.036 4.604 4.640 0.000 0.000 0.235 89 D C -1.510 174.723 176.300 -0.111 0.000 1.137 89 D CA -0.736 53.233 54.000 -0.052 0.000 0.868 89 D CB 1.017 41.739 40.800 -0.129 0.000 1.180 89 D HN 0.245 nan 8.370 nan 0.000 0.465 90 P HA -0.231 nan 4.420 nan 0.000 0.218 90 P C 0.959 178.196 177.300 -0.105 0.000 1.150 90 P CA 1.608 64.637 63.100 -0.119 0.000 0.841 90 P CB -0.026 31.619 31.700 -0.092 0.000 0.784 91 R N -2.000 118.407 120.500 -0.155 0.000 2.075 91 R HA -0.163 4.177 4.340 0.000 0.000 0.232 91 R C 1.825 178.088 176.300 -0.061 0.000 1.126 91 R CA 1.494 57.502 56.100 -0.154 0.000 0.963 91 R CB -1.632 28.502 30.300 -0.277 0.000 0.858 91 R HN 0.146 nan 8.270 nan 0.000 0.435 92 Y N 1.739 122.048 120.300 0.014 0.000 2.200 92 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 92 Y C 2.336 178.225 175.900 -0.019 0.000 1.137 92 Y CA 0.972 59.132 58.100 0.099 0.000 1.163 92 Y CB -0.311 38.208 38.460 0.099 0.000 0.988 92 Y HN 0.025 nan 8.280 nan 0.000 0.518 93 K N -0.179 120.189 120.400 -0.054 0.000 2.009 93 K HA -0.217 4.103 4.320 0.000 0.000 0.210 93 K C 2.102 178.752 176.600 0.084 0.000 1.049 93 K CA 1.474 57.627 56.287 -0.224 0.000 0.929 93 K CB -0.230 32.023 32.500 -0.411 0.000 0.714 93 K HN 0.177 nan 8.250 nan 0.000 0.440 94 E N 0.904 121.139 120.200 0.059 0.000 2.049 94 E HA -0.215 4.135 4.350 0.000 0.000 0.198 94 E C 1.948 178.632 176.600 0.139 0.000 1.007 94 E CA 1.641 58.097 56.400 0.094 0.000 0.809 94 E CB -0.164 29.566 29.700 0.051 0.000 0.749 94 E HN 0.293 nan 8.360 nan 0.000 0.450 95 A N 0.942 123.857 122.820 0.157 0.000 1.877 95 A HA -0.152 4.168 4.320 0.000 0.000 0.216 95 A C 2.500 180.181 177.584 0.162 0.000 1.186 95 A CA 1.449 53.599 52.037 0.188 0.000 0.620 95 A CB -0.762 18.415 19.000 0.295 0.000 0.822 95 A HN 0.294 nan 8.150 nan 0.000 0.443 96 L N -0.715 120.589 121.223 0.134 0.000 2.201 96 L HA -0.113 4.228 4.340 0.000 0.000 0.212 96 L C 2.417 179.451 176.870 0.274 0.000 1.105 96 L CA 0.619 55.525 54.840 0.111 0.000 0.775 96 L CB -0.431 41.706 42.059 0.130 0.000 0.913 96 L HN 0.373 nan 8.230 nan 0.000 0.440 97 L N -0.128 121.267 121.223 0.287 0.000 2.131 97 L HA -0.120 4.220 4.340 0.000 0.000 0.206 97 L C 2.773 179.769 176.870 0.211 0.000 1.087 97 L CA 1.030 56.016 54.840 0.244 0.000 0.767 97 L CB -0.410 41.790 42.059 0.235 0.000 0.917 97 L HN 0.358 nan 8.230 nan 0.000 0.441 98 R N -0.710 119.915 120.500 0.209 0.000 2.240 98 R HA -0.102 4.238 4.340 0.000 0.000 0.203 98 R C 0.454 176.941 176.300 0.311 0.000 1.011 98 R CA 0.052 56.272 56.100 0.200 0.000 1.007 98 R CB -0.256 30.135 30.300 0.152 0.000 0.911 98 R HN 0.061 nan 8.270 nan 0.000 0.468 99 F N 1.454 121.464 119.950 0.099 0.000 3.030 99 F HA -0.263 4.264 4.527 0.000 0.000 0.309 99 F C -0.750 175.131 175.800 0.135 0.000 0.941 99 F CA 1.451 59.517 58.000 0.111 0.000 1.082 99 F CB -1.094 37.972 39.000 0.109 0.000 1.113 99 F HN 0.535 nan 8.300 nan 0.000 0.716 100 Q N 0.180 120.054 119.800 0.122 0.000 2.479 100 Q HA 0.508 4.848 4.340 0.000 0.000 0.276 100 Q C 0.251 176.333 176.000 0.136 0.000 0.989 100 Q CA -0.254 55.614 55.803 0.109 0.000 0.864 100 Q CB 2.168 30.983 28.738 0.130 0.000 1.444 100 Q HN 1.189 nan 8.270 nan 0.000 0.388 101 G N 2.510 111.391 108.800 0.135 0.000 2.368 101 G HA2 -0.248 3.712 3.960 0.000 0.000 0.290 101 G HA3 -0.248 3.712 3.960 0.000 0.000 0.290 101 G C -1.227 173.827 174.900 0.256 0.000 1.098 101 G CA 0.411 45.603 45.100 0.153 0.000 1.073 101 G HN 0.455 nan 8.290 nan 0.000 0.511 102 F N 1.945 121.938 119.950 0.071 0.000 2.612 102 F HA 0.661 5.188 4.527 -0.000 0.000 0.332 102 F C -0.514 175.359 175.800 0.122 0.000 1.167 102 F CA -1.452 56.617 58.000 0.115 0.000 0.970 102 F CB 1.758 40.799 39.000 0.068 0.000 1.234 102 F HN 0.282 nan 8.300 nan 0.000 0.453 103 H N 7.271 126.055 119.070 -0.477 0.000 2.699 103 H HA 0.369 4.925 4.556 0.000 0.000 0.256 103 H C -2.864 172.181 175.328 -0.471 0.000 1.376 103 H CA -2.237 53.558 56.048 -0.423 0.000 1.549 103 H CB 1.011 30.666 29.762 -0.179 0.000 1.686 103 H HN 0.383 nan 8.280 nan 0.000 0.550 104 P HA 0.197 nan 4.420 nan 0.000 0.271 104 P C -2.775 174.359 177.300 -0.277 0.000 1.218 104 P CA -1.377 61.466 63.100 -0.429 0.000 0.780 104 P CB 0.602 31.987 31.700 -0.524 0.000 0.901 105 P HA 0.046 nan 4.420 nan 0.000 0.265 105 P C 1.105 178.281 177.300 -0.205 0.000 1.193 105 P CA 1.223 64.201 63.100 -0.204 0.000 0.765 105 P CB -0.093 31.529 31.700 -0.130 0.000 0.823 106 G N 1.763 110.447 108.800 -0.193 0.000 2.168 106 G HA2 -0.181 3.779 3.960 0.000 0.000 0.263 106 G HA3 -0.181 3.779 3.960 0.000 0.000 0.263 106 G C 0.608 175.275 174.900 -0.388 0.000 0.977 106 G CA 0.167 45.150 45.100 -0.195 0.000 0.659 106 G HN 0.884 nan 8.290 nan 0.000 0.533 107 G N -1.142 107.414 108.800 -0.407 0.000 3.008 107 G HA2 0.669 4.629 3.960 0.000 0.000 0.181 107 G HA3 0.669 4.629 3.960 0.000 0.000 0.181 107 G C -0.512 174.187 174.900 -0.335 0.000 1.309 107 G CA -0.288 44.412 45.100 -0.668 0.000 1.009 107 G HN 0.358 nan 8.290 nan 0.000 0.584 108 E N -0.295 119.680 120.200 -0.374 0.000 2.212 108 E HA 0.449 4.799 4.350 0.000 0.000 0.270 108 E C -0.257 176.070 176.600 -0.454 0.000 0.956 108 E CA -0.498 55.710 56.400 -0.321 0.000 0.825 108 E CB 1.813 31.361 29.700 -0.253 0.000 1.167 108 E HN 0.503 nan 8.360 nan 0.000 0.400 109 S N 1.558 116.831 115.700 -0.711 0.000 2.584 109 S HA 0.068 4.538 4.470 0.000 0.000 0.273 109 S C 0.872 175.376 174.600 -0.161 0.000 1.311 109 S CA -0.643 57.156 58.200 -0.668 0.000 1.034 109 S CB 1.061 63.856 63.200 -0.675 0.000 0.939 109 S HN 0.550 nan 8.310 nan 0.000 0.513 110 L N 2.890 124.111 121.223 -0.003 0.000 2.187 110 L HA -0.082 4.258 4.340 0.000 0.000 0.213 110 L C 2.485 179.429 176.870 0.122 0.000 1.100 110 L CA 2.290 57.185 54.840 0.092 0.000 0.765 110 L CB -1.075 41.013 42.059 0.049 0.000 0.904 110 L HN 0.997 nan 8.230 nan 0.000 0.437 111 S N -1.141 114.592 115.700 0.055 0.000 2.377 111 S HA -0.008 4.462 4.470 0.000 0.000 0.223 111 S C 2.120 176.766 174.600 0.076 0.000 1.030 111 S CA 0.537 58.779 58.200 0.070 0.000 0.970 111 S CB -0.836 62.387 63.200 0.040 0.000 0.830 111 S HN 0.417 nan 8.310 nan 0.000 0.473 112 A N 0.976 123.816 122.820 0.033 0.000 2.015 112 A HA 0.123 4.443 4.320 0.000 0.000 0.219 112 A C 1.889 179.541 177.584 0.114 0.000 1.163 112 A CA 1.234 53.298 52.037 0.045 0.000 0.646 112 A CB -0.974 18.017 19.000 -0.016 0.000 0.806 112 A HN 0.608 nan 8.150 nan 0.000 0.448 113 F N 0.864 120.803 119.950 -0.017 0.000 2.060 113 F HA -0.170 4.357 4.527 0.000 0.000 0.295 113 F C 2.374 178.207 175.800 0.055 0.000 1.120 113 F CA 2.160 60.163 58.000 0.007 0.000 1.205 113 F CB -0.728 38.252 39.000 -0.034 0.000 0.986 113 F HN 0.308 nan 8.300 nan 0.000 0.470 114 Q N -0.105 119.616 119.800 -0.132 0.000 2.135 114 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 114 Q C 2.223 178.298 176.000 0.125 0.000 0.981 114 Q CA 1.581 57.338 55.803 -0.077 0.000 0.856 114 Q CB -0.502 28.415 28.738 0.299 0.000 0.902 114 Q HN 0.501 nan 8.270 nan 0.000 0.425 115 E N 1.571 121.838 120.200 0.111 0.000 2.110 115 E HA -0.226 4.124 4.350 0.000 0.000 0.193 115 E C 1.919 178.568 176.600 0.081 0.000 0.988 115 E CA 1.195 57.672 56.400 0.128 0.000 0.804 115 E CB 0.001 29.756 29.700 0.090 0.000 0.745 115 E HN 0.262 nan 8.360 nan 0.000 0.458 116 R N 0.053 120.561 120.500 0.013 0.000 2.066 116 R HA -0.080 4.260 4.340 0.000 0.000 0.232 116 R C 2.441 178.697 176.300 -0.073 0.000 1.131 116 R CA 1.530 57.634 56.100 0.005 0.000 0.955 116 R CB -0.246 30.079 30.300 0.043 0.000 0.851 116 R HN 0.035 nan 8.270 nan 0.000 0.432 117 V N 0.594 120.337 119.914 -0.286 0.000 2.307 117 V HA -0.201 3.919 4.120 0.000 0.000 0.245 117 V C 2.011 177.867 176.094 -0.396 0.000 1.045 117 V CA 1.784 63.812 62.300 -0.454 0.000 1.024 117 V CB -0.566 30.731 31.823 -0.877 0.000 0.651 117 V HN 0.252 nan 8.190 nan 0.000 0.449 118 F N 0.105 120.000 119.950 -0.092 0.000 2.325 118 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 118 F C 2.495 178.288 175.800 -0.012 0.000 1.090 118 F CA 1.390 59.365 58.000 -0.041 0.000 1.392 118 F CB -0.495 38.522 39.000 0.029 0.000 1.053 118 F HN -0.017 nan 8.300 nan 0.000 0.521 119 R N -0.169 120.416 120.500 0.142 0.000 2.075 119 R HA -0.202 4.138 4.340 0.000 0.000 0.232 119 R C 2.295 178.610 176.300 0.025 0.000 1.126 119 R CA 1.510 57.665 56.100 0.091 0.000 0.963 119 R CB -0.663 29.692 30.300 0.091 0.000 0.858 119 R HN 0.285 nan 8.270 nan 0.000 0.435 120 F N 1.286 121.162 119.950 -0.123 0.000 2.102 120 F HA -0.146 4.381 4.527 0.001 0.000 0.298 120 F C 1.750 177.378 175.800 -0.287 0.000 1.105 120 F CA 1.495 59.362 58.000 -0.222 0.000 1.239 120 F CB -0.288 38.554 39.000 -0.263 0.000 0.991 120 F HN -0.022 nan 8.300 nan 0.000 0.474 121 L N 0.061 121.103 121.223 -0.302 0.000 2.046 121 L HA -0.200 4.140 4.340 0.000 0.000 0.208 121 L C 2.385 179.070 176.870 -0.308 0.000 1.077 121 L CA 1.321 55.883 54.840 -0.464 0.000 0.747 121 L CB -0.824 40.900 42.059 -0.559 0.000 0.896 121 L HN 0.082 nan 8.230 nan 0.000 0.432 122 E N 0.205 120.359 120.200 -0.076 0.000 2.338 122 E HA -0.107 4.244 4.350 0.000 0.000 0.197 122 E C 2.092 178.635 176.600 -0.094 0.000 1.007 122 E CA 1.043 57.461 56.400 0.030 0.000 0.849 122 E CB -0.373 29.389 29.700 0.103 0.000 0.774 122 E HN 0.495 nan 8.360 nan 0.000 0.506 123 G N 0.403 109.059 108.800 -0.240 0.000 2.712 123 G HA2 0.028 3.988 3.960 0.000 0.000 0.212 123 G HA3 0.028 3.988 3.960 0.000 0.000 0.212 123 G C 0.733 175.417 174.900 -0.360 0.000 1.142 123 G CA -0.316 44.623 45.100 -0.268 0.000 0.789 123 G HN 0.126 nan 8.290 nan 0.000 0.535 124 L N 0.452 121.376 121.223 -0.498 0.000 2.490 124 L HA 0.157 4.497 4.340 0.000 0.000 0.274 124 L C 1.119 177.863 176.870 -0.210 0.000 1.201 124 L CA 0.220 54.776 54.840 -0.473 0.000 0.869 124 L CB 0.955 42.694 42.059 -0.535 0.000 1.123 124 L HN 0.078 nan 8.230 nan 0.000 0.484 125 K N 2.376 122.697 120.400 -0.132 0.000 2.387 125 K HA 0.471 4.791 4.320 0.000 0.000 0.203 125 K C -0.203 176.398 176.600 0.002 0.000 1.030 125 K CA -0.089 56.172 56.287 -0.043 0.000 1.099 125 K CB 0.961 33.452 32.500 -0.016 0.000 0.863 125 K HN 0.688 nan 8.250 nan 0.000 0.529 126 A N 1.307 124.133 122.820 0.009 0.000 2.586 126 A HA 0.481 4.801 4.320 0.000 0.000 0.291 126 A C -3.007 174.619 177.584 0.069 0.000 1.062 126 A CA -1.313 50.755 52.037 0.052 0.000 0.666 126 A CB 0.717 19.766 19.000 0.081 0.000 1.281 126 A HN -0.169 nan 8.150 nan 0.000 0.421 127 P HA 0.442 nan 4.420 nan 0.000 0.267 127 P C -0.242 177.156 177.300 0.162 0.000 1.201 127 P CA 0.792 63.964 63.100 0.120 0.000 0.775 127 P CB 0.799 32.579 31.700 0.133 0.000 0.854 128 A N 1.294 124.223 122.820 0.182 0.000 2.601 128 A HA 0.582 4.902 4.320 0.000 0.000 0.291 128 A C -1.562 176.142 177.584 0.199 0.000 1.075 128 A CA -0.487 51.691 52.037 0.236 0.000 0.671 128 A CB 0.958 20.159 19.000 0.334 0.000 1.277 128 A HN 0.254 nan 8.150 nan 0.000 0.417 129 V N 1.223 121.213 119.914 0.127 0.000 2.417 129 V HA 0.494 4.614 4.120 0.000 0.000 0.291 129 V C -0.675 175.344 176.094 -0.124 0.000 1.024 129 V CA -0.220 62.020 62.300 -0.101 0.000 0.861 129 V CB 1.098 32.653 31.823 -0.446 0.000 0.985 129 V HN 0.626 nan 8.190 nan 0.000 0.436 130 L N 5.443 126.547 121.223 -0.199 0.000 2.294 130 L HA 0.546 4.886 4.340 0.000 0.000 0.283 130 L C -0.905 175.771 176.870 -0.324 0.000 1.015 130 L CA -0.275 54.496 54.840 -0.115 0.000 0.831 130 L CB 1.051 43.092 42.059 -0.030 0.000 1.217 130 L HN 0.439 nan 8.230 nan 0.000 0.420 131 F N 2.103 122.027 119.950 -0.045 0.000 2.413 131 F HA 0.426 4.953 4.527 0.000 0.000 0.359 131 F C 0.870 176.617 175.800 -0.088 0.000 1.122 131 F CA 0.246 58.199 58.000 -0.079 0.000 1.160 131 F CB 1.314 40.261 39.000 -0.088 0.000 1.146 131 F HN 0.475 nan 8.300 nan 0.000 0.514 132 T N 2.083 116.621 114.554 -0.027 0.000 2.565 132 T HA 0.436 4.786 4.350 0.000 0.000 0.253 132 T C -1.004 173.554 174.700 -0.238 0.000 0.868 132 T CA -0.493 61.560 62.100 -0.079 0.000 1.213 132 T CB 0.742 69.612 68.868 0.003 0.000 1.518 132 T HN 0.499 nan 8.240 nan 0.000 0.474 133 H N -1.149 117.999 119.070 0.130 0.000 2.834 133 H HA 0.392 4.948 4.556 0.000 0.000 0.369 133 H C 1.311 176.673 175.328 0.056 0.000 1.174 133 H CA -0.220 55.908 56.048 0.134 0.000 1.165 133 H CB 1.534 31.439 29.762 0.238 0.000 1.820 133 H HN 0.834 nan 8.280 nan 0.000 0.558 134 G N 0.544 109.420 108.800 0.126 0.000 2.513 134 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 134 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 134 G C 1.601 176.589 174.900 0.148 0.000 1.160 134 G CA 1.046 46.192 45.100 0.077 0.000 0.767 134 G HN 0.677 nan 8.290 nan 0.000 0.571 135 G N -0.045 108.893 108.800 0.230 0.000 2.408 135 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 135 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 135 G C 1.758 176.951 174.900 0.490 0.000 1.150 135 G CA 1.154 46.448 45.100 0.324 0.000 0.776 135 G HN 0.362 nan 8.290 nan 0.000 0.542 136 V N 0.501 120.671 119.914 0.427 0.000 2.307 136 V HA -0.141 3.979 4.120 0.000 0.000 0.245 136 V C 3.002 179.129 176.094 0.055 0.000 1.045 136 V CA 1.356 63.796 62.300 0.233 0.000 1.024 136 V CB -0.301 31.609 31.823 0.145 0.000 0.651 136 V HN 0.241 nan 8.190 nan 0.000 0.449 137 V N 0.148 120.091 119.914 0.050 0.000 2.343 137 V HA -0.285 3.835 4.120 0.000 0.000 0.247 137 V C 2.564 178.650 176.094 -0.014 0.000 1.051 137 V CA 2.456 64.745 62.300 -0.017 0.000 1.036 137 V CB -0.814 30.992 31.823 -0.027 0.000 0.654 137 V HN 0.494 nan 8.190 nan 0.000 0.451 138 R N 0.196 120.705 120.500 0.015 0.000 2.081 138 R HA -0.174 4.166 4.340 0.000 0.000 0.235 138 R C 2.318 178.555 176.300 -0.106 0.000 1.131 138 R CA 1.679 57.735 56.100 -0.073 0.000 0.960 138 R CB -0.458 29.788 30.300 -0.090 0.000 0.856 138 R HN 0.489 nan 8.270 nan 0.000 0.436 139 A N 0.184 123.048 122.820 0.073 0.000 1.908 139 A HA -0.120 4.200 4.320 0.000 0.000 0.218 139 A C 2.249 179.950 177.584 0.194 0.000 1.181 139 A CA 1.698 53.852 52.037 0.195 0.000 0.627 139 A CB -0.526 18.605 19.000 0.219 0.000 0.818 139 A HN 0.240 nan 8.150 nan 0.000 0.445 140 V N -0.053 119.889 119.914 0.046 0.000 2.358 140 V HA -0.217 3.903 4.120 0.000 0.000 0.246 140 V C 2.546 178.746 176.094 0.177 0.000 1.047 140 V CA 1.786 64.147 62.300 0.102 0.000 1.035 140 V CB -0.707 31.048 31.823 -0.114 0.000 0.658 140 V HN 0.556 nan 8.190 nan 0.000 0.452 141 L N -0.553 120.705 121.223 0.058 0.000 2.046 141 L HA -0.163 4.177 4.340 0.000 0.000 0.208 141 L C 2.793 179.683 176.870 0.033 0.000 1.077 141 L CA 1.636 56.494 54.840 0.031 0.000 0.747 141 L CB -0.543 41.498 42.059 -0.030 0.000 0.896 141 L HN 0.232 nan 8.230 nan 0.000 0.432 142 R N -0.188 120.311 120.500 -0.002 0.000 2.120 142 R HA -0.110 4.230 4.340 0.000 0.000 0.234 142 R C 2.352 178.694 176.300 0.070 0.000 1.123 142 R CA 1.172 57.262 56.100 -0.017 0.000 0.975 142 R CB -0.416 29.806 30.300 -0.130 0.000 0.866 142 R HN 0.336 nan 8.270 nan 0.000 0.446 143 A N 0.887 123.814 122.820 0.180 0.000 2.015 143 A HA -0.062 4.258 4.320 0.000 0.000 0.219 143 A C 1.810 179.454 177.584 0.100 0.000 1.163 143 A CA 0.989 53.139 52.037 0.189 0.000 0.646 143 A CB -0.192 19.071 19.000 0.439 0.000 0.806 143 A HN 0.194 nan 8.150 nan 0.000 0.448 144 L N -1.190 120.100 121.223 0.112 0.000 2.653 144 L HA 0.266 4.606 4.340 0.000 0.000 0.231 144 L C 1.425 178.297 176.870 0.003 0.000 1.153 144 L CA 0.387 55.249 54.840 0.036 0.000 0.933 144 L CB -0.144 41.957 42.059 0.070 0.000 1.175 144 L HN 0.523 nan 8.230 nan 0.000 0.473 145 G N 0.294 109.098 108.800 0.006 0.000 2.147 145 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 145 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 145 G C 0.032 174.923 174.900 -0.014 0.000 1.005 145 G CA 0.019 45.114 45.100 -0.008 0.000 0.713 145 G HN 0.467 nan 8.290 nan 0.000 0.515 146 E N -0.196 119.995 120.200 -0.014 0.000 2.320 146 E HA 0.345 4.695 4.350 0.000 0.000 0.264 146 E C -0.957 175.618 176.600 -0.042 0.000 0.923 146 E CA -1.014 55.370 56.400 -0.025 0.000 0.796 146 E CB 1.371 31.057 29.700 -0.024 0.000 1.262 146 E HN 0.148 nan 8.360 nan 0.000 0.428 147 D N 0.633 121.007 120.400 -0.044 0.000 2.417 147 D HA 0.035 4.675 4.640 0.000 0.000 0.250 147 D C 0.237 176.495 176.300 -0.071 0.000 1.166 147 D CA 0.129 54.094 54.000 -0.059 0.000 0.881 147 D CB 0.977 41.750 40.800 -0.045 0.000 1.164 147 D HN 0.632 nan 8.370 nan 0.000 0.467 148 G N 4.145 112.882 108.800 -0.105 0.000 3.383 148 G HA2 0.173 4.133 3.960 0.000 0.000 0.251 148 G HA3 0.173 4.133 3.960 0.000 0.000 0.251 148 G C 0.664 175.511 174.900 -0.088 0.000 1.203 148 G CA -0.301 44.736 45.100 -0.105 0.000 0.852 148 G HN 0.472 nan 8.290 nan 0.000 0.531 149 L N 1.716 122.893 121.223 -0.076 0.000 2.260 149 L HA 0.518 4.858 4.340 0.000 0.000 0.289 149 L C -0.119 176.718 176.870 -0.055 0.000 1.057 149 L CA -0.818 53.981 54.840 -0.068 0.000 0.811 149 L CB 1.434 43.450 42.059 -0.072 0.000 1.184 149 L HN -0.001 nan 8.230 nan 0.000 0.429 150 V N 2.047 121.930 119.914 -0.051 0.000 2.789 150 V HA 0.674 4.794 4.120 0.000 0.000 0.311 150 V C -2.649 173.417 176.094 -0.045 0.000 1.073 150 V CA -2.396 59.877 62.300 -0.044 0.000 0.921 150 V CB 1.808 33.605 31.823 -0.043 0.000 1.009 150 V HN 0.445 nan 8.190 nan 0.000 0.426 151 P HA 0.377 nan 4.420 nan 0.000 0.272 151 P C -2.789 174.487 177.300 -0.040 0.000 1.223 151 P CA -1.206 61.875 63.100 -0.031 0.000 0.784 151 P CB -0.241 31.451 31.700 -0.014 0.000 0.923 152 P HA 0.077 nan 4.420 nan 0.000 0.268 152 P C 0.901 178.192 177.300 -0.015 0.000 1.204 152 P CA 1.194 64.257 63.100 -0.061 0.000 0.768 152 P CB 0.130 31.818 31.700 -0.019 0.000 0.842 153 G N 1.486 110.280 108.800 -0.010 0.000 2.179 153 G HA2 -0.220 3.741 3.960 0.000 0.000 0.260 153 G HA3 -0.220 3.741 3.960 0.000 0.000 0.260 153 G C 0.350 175.273 174.900 0.038 0.000 0.977 153 G CA 0.375 45.497 45.100 0.038 0.000 0.641 153 G HN 0.790 nan 8.290 nan 0.000 0.533 154 S N -0.719 114.990 115.700 0.014 0.000 2.767 154 S HA 0.982 5.452 4.470 0.000 0.000 0.300 154 S C 0.037 174.654 174.600 0.027 0.000 1.123 154 S CA 0.473 58.689 58.200 0.027 0.000 0.992 154 S CB 2.615 65.823 63.200 0.012 0.000 1.138 154 S HN 2.015 nan 8.310 nan 0.000 0.550 155 A N -0.162 122.692 122.820 0.058 0.000 2.566 155 A HA 0.818 5.138 4.320 0.000 0.000 0.292 155 A C -0.803 176.800 177.584 0.031 0.000 1.112 155 A CA -0.444 51.636 52.037 0.073 0.000 0.707 155 A CB 1.420 20.544 19.000 0.207 0.000 1.302 155 A HN 2.034 nan 8.150 nan 0.000 0.409 156 V N -1.953 117.929 119.914 -0.053 0.000 2.623 156 V HA 0.897 5.017 4.120 0.000 0.000 0.304 156 V C -0.127 175.723 176.094 -0.407 0.000 1.054 156 V CA -0.270 61.918 62.300 -0.186 0.000 0.882 156 V CB 0.919 32.663 31.823 -0.132 0.000 1.002 156 V HN 2.042 nan 8.190 nan 0.000 0.424 157 A N 4.465 126.844 122.820 -0.735 0.000 2.305 157 A HA 0.972 5.292 4.320 0.000 0.000 0.322 157 A C -0.082 177.187 177.584 -0.526 0.000 1.187 157 A CA -0.144 51.234 52.037 -1.098 0.000 0.825 157 A CB 1.463 19.289 19.000 -1.957 0.000 1.164 157 A HN 2.337 nan 8.150 nan 0.000 0.498 158 V N -0.410 119.290 119.914 -0.357 0.000 2.962 158 V HA 0.701 4.821 4.120 0.000 0.000 0.313 158 V C -1.022 175.045 176.094 -0.045 0.000 1.099 158 V CA -0.846 61.377 62.300 -0.128 0.000 0.971 158 V CB 2.122 33.957 31.823 0.021 0.000 1.028 158 V HN 0.753 nan 8.190 nan 0.000 0.430 159 D N 3.875 124.275 120.400 0.001 0.000 2.499 159 D HA 0.166 4.806 4.640 0.000 0.000 0.225 159 D C -0.387 175.960 176.300 0.078 0.000 1.124 159 D CA -0.428 53.588 54.000 0.027 0.000 0.938 159 D CB 0.409 41.201 40.800 -0.013 0.000 1.014 159 D HN 0.766 nan 8.370 nan 0.000 0.517 160 W N 5.752 127.018 121.300 -0.057 0.000 2.253 160 W HA 0.232 4.892 4.660 0.000 0.000 0.322 160 W C -2.101 174.398 176.519 -0.033 0.000 1.342 160 W CA -1.608 55.713 57.345 -0.040 0.000 1.218 160 W CB 1.450 30.886 29.460 -0.039 0.000 1.205 160 W HN 0.357 nan 8.180 nan 0.000 0.551 161 P HA 0.254 nan 4.420 nan 0.000 0.253 161 P C 0.212 177.126 177.300 -0.644 0.000 1.863 161 P CA -0.053 62.200 63.100 -1.411 0.000 1.145 161 P CB 0.417 30.971 31.700 -1.911 0.000 1.666 162 R N 0.976 121.284 120.500 -0.320 0.000 2.051 162 R HA 0.203 4.543 4.340 0.000 0.000 0.218 162 R C 1.115 177.339 176.300 -0.127 0.000 1.188 162 R CA 0.739 56.721 56.100 -0.197 0.000 0.992 162 R CB 0.079 30.301 30.300 -0.130 0.000 0.883 162 R HN 0.280 nan 8.270 nan 0.000 0.444 163 R N -0.760 119.695 120.500 -0.074 0.000 2.747 163 R HA 0.392 4.732 4.340 0.000 0.000 0.272 163 R C -1.242 175.041 176.300 -0.027 0.000 1.032 163 R CA -0.874 55.199 56.100 -0.045 0.000 0.896 163 R CB 1.079 31.349 30.300 -0.050 0.000 1.253 163 R HN -0.188 nan 8.270 nan 0.000 0.461 164 V N 2.186 122.078 119.914 -0.036 0.000 2.583 164 V HA 0.132 4.252 4.120 0.000 0.000 0.287 164 V C 1.198 177.241 176.094 -0.084 0.000 1.051 164 V CA -0.223 62.041 62.300 -0.061 0.000 1.010 164 V CB 1.198 32.986 31.823 -0.059 0.000 0.988 164 V HN 0.626 nan 8.190 nan 0.000 0.478 165 L N 4.761 125.903 121.223 -0.135 0.000 2.200 165 L HA 0.338 4.678 4.340 0.000 0.000 0.200 165 L C 0.376 177.170 176.870 -0.128 0.000 1.072 165 L CA 0.891 55.652 54.840 -0.132 0.000 0.787 165 L CB 0.522 42.474 42.059 -0.178 0.000 0.957 165 L HN 0.499 nan 8.230 nan 0.000 0.459 166 V N -0.601 119.200 119.914 -0.188 0.000 3.174 166 V HA 0.340 4.460 4.120 0.000 0.000 0.280 166 V C -1.574 174.426 176.094 -0.156 0.000 1.554 166 V CA -0.773 61.449 62.300 -0.131 0.000 1.016 166 V CB 2.370 34.147 31.823 -0.076 0.000 1.197 166 V HN 0.114 nan 8.190 nan 0.000 0.453 167 R N 3.583 124.039 120.500 -0.073 0.000 2.514 167 R HA 0.664 5.004 4.340 0.000 0.000 0.301 167 R C -1.318 174.991 176.300 0.014 0.000 0.962 167 R CA -0.788 55.283 56.100 -0.049 0.000 0.882 167 R CB 2.007 32.285 30.300 -0.037 0.000 1.143 167 R HN 0.499 nan 8.270 nan 0.000 0.452 168 L N 2.515 123.771 121.223 0.055 0.000 2.356 168 L HA 0.455 4.795 4.340 0.000 0.000 0.264 168 L C -0.952 175.960 176.870 0.070 0.000 1.029 168 L CA -0.168 54.735 54.840 0.105 0.000 0.897 168 L CB 1.225 43.417 42.059 0.223 0.000 1.256 168 L HN 0.741 nan 8.230 nan 0.000 0.444 169 A N 5.973 128.820 122.820 0.045 0.000 2.256 169 A HA 0.684 5.004 4.320 0.000 0.000 0.317 169 A C -0.443 177.161 177.584 0.033 0.000 1.318 169 A CA -0.516 51.539 52.037 0.030 0.000 0.894 169 A CB 0.190 19.199 19.000 0.014 0.000 1.165 169 A HN 0.699 nan 8.150 nan 0.000 0.525 170 L N 0.000 121.245 121.223 0.036 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.861 54.840 0.034 0.000 0.813 170 L CB 0.000 42.083 42.059 0.041 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502