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 2jix_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASVGDRVT ITcRASQGIR NDLGWYQQKP GKAPKRLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTISSLQP EDFATYYcLQ HNTYPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N 1.322 121.881 120.570 -0.019 0.000 2.996 2 I HA -0.161 4.010 4.170 0.000 0.000 0.311 2 I C 0.623 176.727 176.117 -0.022 0.000 1.219 2 I CA 1.101 62.389 61.300 -0.020 0.000 1.452 2 I CB 0.370 38.352 38.000 -0.031 0.000 1.319 2 I HN 0.153 nan 8.210 nan 0.000 0.564 3 Q N 6.040 125.837 119.800 -0.005 0.000 2.333 3 Q HA 0.474 4.814 4.340 0.000 0.000 0.265 3 Q C -1.285 174.724 176.000 0.014 0.000 0.989 3 Q CA -0.778 55.028 55.803 0.005 0.000 0.842 3 Q CB 1.797 30.545 28.738 0.016 0.000 1.262 3 Q HN 0.357 nan 8.270 nan 0.000 0.451 4 L N 2.241 123.472 121.223 0.013 0.000 2.276 4 L HA 0.461 4.801 4.340 0.000 0.000 0.286 4 L C 0.284 177.187 176.870 0.056 0.000 1.061 4 L CA 0.204 55.060 54.840 0.027 0.000 0.807 4 L CB 1.032 43.086 42.059 -0.008 0.000 1.177 4 L HN 0.615 nan 8.230 nan 0.000 0.429 5 T N 3.801 118.395 114.554 0.067 0.000 2.840 5 T HA 0.567 4.917 4.350 0.000 0.000 0.287 5 T C -0.375 174.385 174.700 0.100 0.000 0.991 5 T CA -0.608 61.539 62.100 0.078 0.000 0.964 5 T CB 0.935 69.839 68.868 0.061 0.000 0.954 5 T HN 0.630 nan 8.240 nan 0.000 0.438 6 Q N 2.416 122.287 119.800 0.118 0.000 2.195 6 Q HA 0.809 5.149 4.340 0.000 0.000 0.250 6 Q C -0.720 175.353 176.000 0.121 0.000 0.988 6 Q CA -1.216 54.679 55.803 0.154 0.000 0.911 6 Q CB 1.944 30.797 28.738 0.192 0.000 1.258 6 Q HN 0.841 nan 8.270 nan 0.000 0.475 7 S N -0.912 114.863 115.700 0.126 0.000 2.556 7 S HA 0.468 4.938 4.470 0.000 0.000 0.280 7 S C -2.985 171.662 174.600 0.078 0.000 1.141 7 S CA -1.280 56.973 58.200 0.087 0.000 0.883 7 S CB 1.295 64.537 63.200 0.070 0.000 1.103 7 S HN 0.401 nan 8.310 nan 0.000 0.453 8 P HA 0.226 nan 4.420 nan 0.000 0.270 8 P C 0.854 178.189 177.300 0.058 0.000 1.223 8 P CA -0.284 62.846 63.100 0.050 0.000 0.785 8 P CB 0.388 32.112 31.700 0.039 0.000 0.923 9 S N 0.181 115.913 115.700 0.053 0.000 2.380 9 S HA -0.110 4.360 4.470 0.000 0.000 0.229 9 S C 1.060 175.690 174.600 0.051 0.000 1.043 9 S CA 1.553 59.785 58.200 0.053 0.000 1.038 9 S CB -0.665 62.563 63.200 0.047 0.000 0.872 9 S HN 0.889 nan 8.310 nan 0.000 0.456 10 S N -0.243 115.487 115.700 0.050 0.000 2.586 10 S HA 0.602 5.072 4.470 0.000 0.000 0.277 10 S C -1.335 173.300 174.600 0.058 0.000 1.131 10 S CA -1.138 57.095 58.200 0.055 0.000 0.848 10 S CB 0.952 64.188 63.200 0.061 0.000 1.091 10 S HN 0.664 nan 8.310 nan 0.000 0.453 11 L N -0.799 120.464 121.223 0.067 0.000 2.397 11 L HA 1.053 5.393 4.340 0.000 0.000 0.251 11 L C -0.814 176.112 176.870 0.093 0.000 1.064 11 L CA -0.564 54.314 54.840 0.064 0.000 0.859 11 L CB 1.765 43.846 42.059 0.036 0.000 1.468 11 L HN 1.138 nan 8.230 nan 0.000 0.411 12 S N -0.230 115.524 115.700 0.089 0.000 2.571 12 S HA 1.007 5.477 4.470 0.000 0.000 0.284 12 S C -0.688 173.962 174.600 0.083 0.000 1.128 12 S CA 0.012 58.283 58.200 0.118 0.000 0.970 12 S CB 1.433 64.727 63.200 0.155 0.000 1.039 12 S HN 1.637 nan 8.310 nan 0.000 0.485 13 A N 1.501 124.367 122.820 0.076 0.000 2.593 13 A HA 0.896 5.216 4.320 0.000 0.000 0.290 13 A C -0.500 177.098 177.584 0.023 0.000 1.126 13 A CA -0.800 51.258 52.037 0.036 0.000 0.695 13 A CB 1.497 20.500 19.000 0.005 0.000 1.290 13 A HN 0.872 nan 8.150 nan 0.000 0.414 14 S N -0.288 115.411 115.700 -0.001 0.000 2.541 14 S HA 0.486 4.956 4.470 0.000 0.000 0.283 14 S C -0.107 174.475 174.600 -0.030 0.000 1.196 14 S CA -0.445 57.743 58.200 -0.021 0.000 1.062 14 S CB 0.883 64.069 63.200 -0.022 0.000 1.009 14 S HN 1.027 nan 8.310 nan 0.000 0.502 15 V N 4.422 124.312 119.914 -0.039 0.000 2.479 15 V HA 0.301 4.421 4.120 0.000 0.000 0.284 15 V C 1.590 177.659 176.094 -0.040 0.000 0.981 15 V CA 1.285 63.563 62.300 -0.037 0.000 1.139 15 V CB -0.860 30.938 31.823 -0.041 0.000 0.947 15 V HN 1.257 nan 8.190 nan 0.000 0.468 16 G N 3.656 112.427 108.800 -0.048 0.000 2.380 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.197 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.197 16 G C -0.080 174.785 174.900 -0.059 0.000 1.001 16 G CA -0.117 44.951 45.100 -0.053 0.000 0.668 16 G HN 0.855 nan 8.290 nan 0.000 0.483 17 D N 0.576 120.944 120.400 -0.054 0.000 2.377 17 D HA 0.448 5.088 4.640 0.000 0.000 0.245 17 D C 0.499 176.753 176.300 -0.077 0.000 1.196 17 D CA -0.522 53.444 54.000 -0.055 0.000 0.962 17 D CB 0.478 41.253 40.800 -0.041 0.000 1.127 17 D HN 0.337 nan 8.370 nan 0.000 0.471 18 R N -0.139 120.315 120.500 -0.077 0.000 2.389 18 R HA 0.368 4.708 4.340 0.000 0.000 0.295 18 R C -1.009 175.228 176.300 -0.104 0.000 1.075 18 R CA -0.467 55.574 56.100 -0.099 0.000 1.005 18 R CB 0.546 30.794 30.300 -0.087 0.000 0.987 18 R HN 0.312 nan 8.270 nan 0.000 0.452 19 V N 3.708 123.536 119.914 -0.145 0.000 2.409 19 V HA 0.282 4.402 4.120 0.000 0.000 0.291 19 V C 0.112 176.090 176.094 -0.194 0.000 1.020 19 V CA -0.717 61.490 62.300 -0.155 0.000 0.848 19 V CB 1.648 33.368 31.823 -0.173 0.000 0.990 19 V HN 0.921 nan 8.190 nan 0.000 0.430 20 T N 3.367 117.828 114.554 -0.155 0.000 2.863 20 T HA 0.858 5.208 4.350 0.000 0.000 0.285 20 T C -0.860 173.754 174.700 -0.143 0.000 1.009 20 T CA -0.575 61.426 62.100 -0.165 0.000 0.989 20 T CB 1.709 70.510 68.868 -0.112 0.000 1.004 20 T HN 0.354 nan 8.240 nan 0.000 0.455 21 I N 1.921 122.381 120.570 -0.183 0.000 2.582 21 I HA 0.451 4.621 4.170 0.000 0.000 0.292 21 I C -0.183 175.951 176.117 0.028 0.000 1.066 21 I CA -0.795 60.450 61.300 -0.091 0.000 1.053 21 I CB 2.804 40.715 38.000 -0.148 0.000 1.241 21 I HN 0.703 nan 8.210 nan 0.000 0.421 22 T N 3.653 118.313 114.554 0.176 0.000 2.855 22 T HA 0.356 4.706 4.350 0.000 0.000 0.281 22 T C -1.150 173.783 174.700 0.387 0.000 1.007 22 T CA -0.431 61.835 62.100 0.277 0.000 1.009 22 T CB 1.610 70.567 68.868 0.149 0.000 0.983 22 T HN 0.626 nan 8.240 nan 0.000 0.455 23 c N 4.155 123.018 118.600 0.438 0.000 2.346 23 c HA 0.617 5.187 4.570 0.000 0.000 0.326 23 c C -0.235 174.001 174.090 0.243 0.000 1.224 23 c CA -0.748 55.754 56.329 0.289 0.000 1.408 23 c CB -0.212 42.362 42.510 0.107 0.000 2.089 23 c HN 0.888 nan 8.230 nan 0.000 0.456 24 R N 4.040 124.625 120.500 0.141 0.000 2.265 24 R HA 0.625 4.965 4.340 0.000 0.000 0.328 24 R C -0.008 176.338 176.300 0.076 0.000 0.969 24 R CA -0.092 56.055 56.100 0.077 0.000 0.832 24 R CB 1.605 31.927 30.300 0.038 0.000 1.139 24 R HN 0.892 nan 8.270 nan 0.000 0.457 25 A N 1.685 124.554 122.820 0.083 0.000 2.354 25 A HA 0.118 4.438 4.320 0.000 0.000 0.269 25 A C 1.066 178.669 177.584 0.032 0.000 1.109 25 A CA -0.309 51.775 52.037 0.078 0.000 0.800 25 A CB 0.745 19.828 19.000 0.139 0.000 1.045 25 A HN 0.857 nan 8.150 nan 0.000 0.489 26 S N 0.991 116.705 115.700 0.024 0.000 2.660 26 S HA 0.109 4.579 4.470 0.000 0.000 0.228 26 S C 0.413 175.018 174.600 0.008 0.000 0.966 26 S CA 0.917 59.125 58.200 0.013 0.000 0.940 26 S CB -0.362 62.845 63.200 0.012 0.000 0.773 26 S HN 0.803 nan 8.310 nan 0.000 0.535 27 Q N -1.358 118.449 119.800 0.011 0.000 2.687 27 Q HA 0.532 4.872 4.340 0.000 0.000 0.295 27 Q C -0.860 175.148 176.000 0.013 0.000 0.920 27 Q CA -0.632 55.176 55.803 0.008 0.000 0.766 27 Q CB 1.305 30.048 28.738 0.009 0.000 1.467 27 Q HN 0.351 nan 8.270 nan 0.000 0.415 28 G N 1.482 110.287 108.800 0.009 0.000 2.372 28 G HA2 0.379 4.339 3.960 0.000 0.000 0.286 28 G HA3 0.379 4.339 3.960 0.000 0.000 0.286 28 G C 0.548 175.471 174.900 0.038 0.000 1.153 28 G CA -0.097 45.013 45.100 0.017 0.000 0.985 28 G HN 0.597 nan 8.290 nan 0.000 0.429 29 I N 0.860 121.480 120.570 0.084 0.000 3.081 29 I HA 0.316 4.486 4.170 0.000 0.000 0.274 29 I C 0.999 177.152 176.117 0.060 0.000 1.178 29 I CA -0.398 60.934 61.300 0.053 0.000 1.460 29 I CB 0.000 38.016 38.000 0.025 0.000 1.137 29 I HN 0.606 nan 8.210 nan 0.000 0.443 30 R N 3.224 123.829 120.500 0.174 0.000 2.448 30 R HA -0.278 4.062 4.340 0.000 0.000 0.336 30 R C 0.207 176.565 176.300 0.097 0.000 1.038 30 R CA 0.989 57.175 56.100 0.142 0.000 0.804 30 R CB -3.097 27.241 30.300 0.065 0.000 2.350 30 R HN 0.906 nan 8.270 nan 0.000 0.484 31 N N -0.820 117.979 118.700 0.164 0.000 2.946 31 N HA -0.249 4.491 4.740 0.000 0.000 0.228 31 N C -0.657 174.780 175.510 -0.122 0.000 0.873 31 N CA 1.905 54.978 53.050 0.039 0.000 1.029 31 N CB -0.942 37.573 38.487 0.046 0.000 1.047 31 N HN 0.752 nan 8.380 nan 0.000 0.612 32 D N 0.867 121.133 120.400 -0.225 0.000 2.994 32 D HA 0.255 4.895 4.640 0.000 0.000 0.240 32 D C -0.249 175.656 176.300 -0.658 0.000 1.195 32 D CA 0.205 53.894 54.000 -0.517 0.000 0.957 32 D CB -0.051 40.386 40.800 -0.605 0.000 1.105 32 D HN 0.473 nan 8.370 nan 0.000 0.477 33 L N -0.399 120.564 121.223 -0.433 0.000 2.408 33 L HA 0.701 5.041 4.340 0.000 0.000 0.268 33 L C -0.243 176.470 176.870 -0.261 0.000 0.986 33 L CA -0.571 53.980 54.840 -0.482 0.000 0.820 33 L CB 2.075 43.554 42.059 -0.966 0.000 1.303 33 L HN 0.093 nan 8.230 nan 0.000 0.411 34 G N 2.162 110.845 108.800 -0.195 0.000 2.473 34 G HA2 0.580 4.540 3.960 0.000 0.000 0.321 34 G HA3 0.580 4.540 3.960 0.000 0.000 0.321 34 G C -2.356 172.359 174.900 -0.309 0.000 1.200 34 G CA -0.513 44.498 45.100 -0.149 0.000 0.963 34 G HN 0.618 nan 8.290 nan 0.000 0.483 35 W N -0.372 120.728 121.300 -0.334 0.000 2.819 35 W HA 0.659 5.319 4.660 -0.000 0.000 0.337 35 W C -1.358 174.915 176.519 -0.411 0.000 1.077 35 W CA -0.603 56.675 57.345 -0.112 0.000 1.226 35 W CB 2.308 31.758 29.460 -0.017 0.000 1.419 35 W HN 0.419 nan 8.180 nan 0.000 0.502 36 Y N 1.032 121.617 120.300 0.475 0.000 2.524 36 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 36 Y C -0.265 175.754 175.900 0.199 0.000 1.005 36 Y CA -1.469 56.811 58.100 0.299 0.000 1.025 36 Y CB 2.090 40.718 38.460 0.280 0.000 1.275 36 Y HN 0.278 nan 8.280 nan 0.000 0.460 37 Q N 2.438 122.319 119.800 0.134 0.000 2.316 37 Q HA 0.407 4.747 4.340 0.000 0.000 0.264 37 Q C -1.466 174.464 176.000 -0.116 0.000 0.987 37 Q CA -0.834 54.839 55.803 -0.217 0.000 0.852 37 Q CB 1.842 30.382 28.738 -0.329 0.000 1.287 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 3.729 123.413 119.800 -0.193 0.000 2.320 38 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 38 Q C -1.380 174.523 176.000 -0.163 0.000 1.023 38 Q CA -0.512 55.239 55.803 -0.087 0.000 0.744 38 Q CB 1.376 30.156 28.738 0.070 0.000 1.246 38 Q HN 0.473 nan 8.270 nan 0.000 0.462 39 K N 3.695 124.037 120.400 -0.098 0.000 2.098 39 K HA 0.291 4.611 4.320 0.000 0.000 0.261 39 K C -1.694 174.918 176.600 0.020 0.000 0.987 39 K CA -1.942 54.315 56.287 -0.050 0.000 0.916 39 K CB 1.163 33.671 32.500 0.013 0.000 1.039 39 K HN 0.440 nan 8.250 nan 0.000 0.455 40 P HA -0.237 nan 4.420 nan 0.000 0.220 40 P C 0.604 177.964 177.300 0.100 0.000 1.146 40 P CA 1.573 64.778 63.100 0.175 0.000 0.816 40 P CB 0.305 32.186 31.700 0.302 0.000 0.764 41 G N -3.544 105.295 108.800 0.065 0.000 3.193 41 G HA2 0.052 4.012 3.960 0.000 0.000 0.183 41 G HA3 0.052 4.012 3.960 0.000 0.000 0.183 41 G C 0.350 175.262 174.900 0.019 0.000 1.254 41 G CA -0.223 44.901 45.100 0.040 0.000 0.898 41 G HN 0.120 nan 8.290 nan 0.000 0.816 42 K N 1.110 121.521 120.400 0.018 0.000 2.140 42 K HA 0.688 5.008 4.320 0.000 0.000 0.237 42 K C 0.549 177.144 176.600 -0.008 0.000 1.045 42 K CA 0.078 56.369 56.287 0.006 0.000 0.896 42 K CB 0.468 32.974 32.500 0.010 0.000 1.122 42 K HN 0.170 nan 8.250 nan 0.000 0.503 43 A N 2.332 125.147 122.820 -0.009 0.000 2.444 43 A HA 0.273 4.593 4.320 0.000 0.000 0.273 43 A C -2.077 175.500 177.584 -0.011 0.000 1.136 43 A CA -1.191 50.837 52.037 -0.014 0.000 0.799 43 A CB -0.866 18.130 19.000 -0.008 0.000 1.081 43 A HN 0.378 nan 8.150 nan 0.000 0.509 44 P HA 0.100 nan 4.420 nan 0.000 0.264 44 P C -0.313 177.017 177.300 0.050 0.000 1.183 44 P CA 0.522 63.624 63.100 0.004 0.000 0.763 44 P CB 0.403 32.080 31.700 -0.037 0.000 0.807 45 K N 2.129 122.569 120.400 0.067 0.000 2.267 45 K HA 0.479 4.799 4.320 0.000 0.000 0.246 45 K C -0.077 176.603 176.600 0.133 0.000 0.954 45 K CA -0.960 55.370 56.287 0.072 0.000 0.824 45 K CB 2.250 34.747 32.500 -0.006 0.000 1.167 45 K HN 0.309 nan 8.250 nan 0.000 0.431 46 R N 2.578 123.131 120.500 0.088 0.000 2.255 46 R HA 0.161 4.502 4.340 0.000 0.000 0.326 46 R C 0.064 176.304 176.300 -0.099 0.000 0.986 46 R CA -0.271 55.797 56.100 -0.053 0.000 0.847 46 R CB 0.663 30.946 30.300 -0.028 0.000 1.111 46 R HN 0.477 nan 8.270 nan 0.000 0.452 47 L N 4.496 125.638 121.223 -0.136 0.000 2.189 47 L HA 0.230 4.570 4.340 0.000 0.000 0.199 47 L C 0.618 177.491 176.870 0.006 0.000 1.074 47 L CA 1.120 55.905 54.840 -0.092 0.000 0.783 47 L CB -0.024 41.955 42.059 -0.134 0.000 0.955 47 L HN 0.543 nan 8.230 nan 0.000 0.460 48 I N -0.132 120.459 120.570 0.034 0.000 2.436 48 I HA 0.263 4.433 4.170 0.000 0.000 0.289 48 I C -0.621 175.536 176.117 0.067 0.000 1.010 48 I CA -0.989 60.362 61.300 0.085 0.000 1.098 48 I CB 1.114 39.229 38.000 0.192 0.000 1.266 48 I HN 0.128 nan 8.210 nan 0.000 0.434 49 Y N 3.172 123.468 120.300 -0.007 0.000 2.567 49 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 49 Y C 0.736 176.657 175.900 0.035 0.000 1.106 49 Y CA -1.610 56.488 58.100 -0.004 0.000 1.157 49 Y CB 1.043 39.500 38.460 -0.005 0.000 1.277 49 Y HN 0.763 nan 8.280 nan 0.000 0.490 50 A N 1.367 124.228 122.820 0.069 0.000 2.261 50 A HA 0.065 4.385 4.320 0.000 0.000 0.282 50 A C 1.554 179.072 177.584 -0.110 0.000 1.403 50 A CA 1.919 53.951 52.037 -0.009 0.000 0.753 50 A CB -2.105 16.912 19.000 0.028 0.000 1.125 50 A HN 2.737 nan 8.150 nan 0.000 0.358 51 A N -1.888 120.868 122.820 -0.106 0.000 2.066 51 A HA -0.224 4.096 4.320 0.000 0.000 0.231 51 A C 2.143 179.748 177.584 0.035 0.000 0.465 51 A CA 2.756 54.757 52.037 -0.060 0.000 1.110 51 A CB -2.116 16.886 19.000 0.003 0.000 1.434 51 A HN 2.622 nan 8.150 nan 0.000 0.706 52 S N -2.129 113.538 115.700 -0.055 0.000 2.904 52 S HA 0.519 4.989 4.470 0.000 0.000 0.260 52 S C 0.065 174.585 174.600 -0.133 0.000 1.000 52 S CA 0.924 59.099 58.200 -0.041 0.000 1.274 52 S CB -0.030 63.164 63.200 -0.009 0.000 1.196 52 S HN 1.252 nan 8.310 nan 0.000 0.678 53 S N 2.545 118.048 115.700 -0.329 0.000 2.499 53 S HA 0.590 5.060 4.470 0.000 0.000 0.279 53 S C -0.596 173.839 174.600 -0.276 0.000 1.219 53 S CA -0.551 57.377 58.200 -0.452 0.000 1.062 53 S CB 1.347 63.906 63.200 -1.068 0.000 0.978 53 S HN 0.493 nan 8.310 nan 0.000 0.489 54 L N 4.118 125.315 121.223 -0.043 0.000 2.342 54 L HA 0.309 4.649 4.340 0.000 0.000 0.285 54 L C 0.276 177.257 176.870 0.185 0.000 1.095 54 L CA -0.173 54.711 54.840 0.072 0.000 0.843 54 L CB 0.417 42.517 42.059 0.068 0.000 1.201 54 L HN 0.710 nan 8.230 nan 0.000 0.445 55 Q N 3.295 123.230 119.800 0.224 0.000 2.310 55 Q HA -0.015 4.325 4.340 0.000 0.000 0.315 55 Q C 0.125 176.187 176.000 0.103 0.000 1.081 55 Q CA 0.794 56.716 55.803 0.197 0.000 0.981 55 Q CB 0.543 29.343 28.738 0.102 0.000 1.184 55 Q HN 0.777 nan 8.270 nan 0.000 0.389 56 S N 2.930 118.671 115.700 0.068 0.000 2.544 56 S HA 0.366 4.837 4.470 0.000 0.000 0.290 56 S C 1.006 175.623 174.600 0.029 0.000 1.276 56 S CA 0.896 59.122 58.200 0.044 0.000 1.075 56 S CB -0.514 62.698 63.200 0.021 0.000 0.849 56 S HN 1.178 nan 8.310 nan 0.000 0.494 57 G N 2.775 111.595 108.800 0.034 0.000 2.279 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.223 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.223 57 G C 0.364 175.281 174.900 0.029 0.000 1.015 57 G CA -0.031 45.085 45.100 0.027 0.000 0.621 57 G HN 1.550 nan 8.290 nan 0.000 0.506 58 V N 3.583 123.511 119.914 0.024 0.000 2.715 58 V HA 0.591 4.711 4.120 0.000 0.000 0.299 58 V C -1.402 174.748 176.094 0.093 0.000 1.054 58 V CA -1.140 61.170 62.300 0.017 0.000 1.077 58 V CB 0.835 32.617 31.823 -0.069 0.000 0.972 58 V HN 0.265 nan 8.190 nan 0.000 0.484 59 P HA 0.113 nan 4.420 nan 0.000 0.267 59 P C 0.728 178.172 177.300 0.239 0.000 1.200 59 P CA 0.389 63.613 63.100 0.208 0.000 0.772 59 P CB 0.722 32.588 31.700 0.277 0.000 0.855 60 S N 2.560 118.337 115.700 0.128 0.000 2.447 60 S HA -0.186 4.284 4.470 0.000 0.000 0.233 60 S C 1.852 176.477 174.600 0.043 0.000 1.006 60 S CA 0.533 58.785 58.200 0.085 0.000 0.957 60 S CB -0.745 62.479 63.200 0.040 0.000 0.773 60 S HN 0.494 nan 8.310 nan 0.000 0.507 61 R N 0.693 121.191 120.500 -0.003 0.000 2.198 61 R HA -0.152 4.188 4.340 0.000 0.000 0.258 61 R C -0.556 175.531 176.300 -0.355 0.000 1.173 61 R CA 1.284 57.262 56.100 -0.203 0.000 0.991 61 R CB -0.477 29.651 30.300 -0.287 0.000 0.879 61 R HN 0.469 nan 8.270 nan 0.000 0.460 62 F N 0.832 120.756 119.950 -0.043 0.000 2.411 62 F HA 0.259 4.786 4.527 0.000 0.000 0.350 62 F C 0.003 175.754 175.800 -0.081 0.000 1.114 62 F CA -0.438 57.518 58.000 -0.073 0.000 1.135 62 F CB 1.762 40.739 39.000 -0.037 0.000 1.120 62 F HN -0.027 nan 8.300 nan 0.000 0.495 63 S N 1.199 116.904 115.700 0.008 0.000 2.547 63 S HA 0.828 5.298 4.470 0.000 0.000 0.281 63 S C -0.511 174.036 174.600 -0.087 0.000 1.118 63 S CA -0.988 57.194 58.200 -0.029 0.000 0.947 63 S CB 1.717 64.887 63.200 -0.050 0.000 1.053 63 S HN 0.900 nan 8.310 nan 0.000 0.482 64 G N 0.735 109.508 108.800 -0.045 0.000 2.605 64 G HA2 0.560 4.520 3.960 0.000 0.000 0.304 64 G HA3 0.560 4.520 3.960 0.000 0.000 0.304 64 G C -0.515 174.425 174.900 0.066 0.000 1.333 64 G CA -0.537 44.551 45.100 -0.021 0.000 0.973 64 G HN 0.921 nan 8.290 nan 0.000 0.507 65 S N 1.653 117.409 115.700 0.094 0.000 2.648 65 S HA 0.983 5.453 4.470 0.000 0.000 0.305 65 S C 0.155 174.912 174.600 0.261 0.000 1.094 65 S CA 0.326 58.603 58.200 0.127 0.000 0.983 65 S CB 1.985 65.220 63.200 0.058 0.000 1.101 65 S HN 2.249 nan 8.310 nan 0.000 0.514 66 G N 0.358 109.307 108.800 0.248 0.000 2.339 66 G HA2 0.417 4.377 3.960 0.000 0.000 0.381 66 G HA3 0.417 4.377 3.960 0.000 0.000 0.381 66 G C -0.736 174.380 174.900 0.360 0.000 1.400 66 G CA -0.057 45.253 45.100 0.350 0.000 1.002 66 G HN 1.841 nan 8.290 nan 0.000 0.633 67 S N -0.686 115.094 115.700 0.132 0.000 2.674 67 S HA 0.656 5.126 4.470 0.000 0.000 0.321 67 S C 0.832 175.363 174.600 -0.115 0.000 0.934 67 S CA 1.288 59.593 58.200 0.175 0.000 0.827 67 S CB 0.606 63.864 63.200 0.097 0.000 1.041 67 S HN 3.089 nan 8.310 nan 0.000 0.470 68 G N 3.562 112.369 108.800 0.013 0.000 5.064 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.277 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.277 68 G C 0.841 175.623 174.900 -0.196 0.000 1.580 68 G CA 1.208 46.258 45.100 -0.082 0.000 1.109 68 G HN 1.868 nan 8.290 nan 0.000 0.695 69 T N 0.774 115.014 114.554 -0.524 0.000 3.211 69 T HA 0.281 4.631 4.350 0.000 0.000 0.261 69 T C -0.280 174.136 174.700 -0.474 0.000 0.880 69 T CA 1.300 63.179 62.100 -0.368 0.000 0.903 69 T CB 0.105 68.881 68.868 -0.153 0.000 1.264 69 T HN 0.855 nan 8.240 nan 0.000 0.532 70 E N 1.155 121.008 120.200 -0.578 0.000 2.145 70 E HA 0.605 4.955 4.350 0.000 0.000 0.270 70 E C -1.408 174.852 176.600 -0.566 0.000 0.906 70 E CA -0.862 55.300 56.400 -0.397 0.000 0.761 70 E CB 1.239 30.843 29.700 -0.159 0.000 1.116 70 E HN 0.307 nan 8.360 nan 0.000 0.408 71 F N 0.728 120.751 119.950 0.122 0.000 2.579 71 F HA 0.530 5.057 4.527 0.000 0.000 0.324 71 F C 0.073 176.059 175.800 0.311 0.000 1.058 71 F CA -0.947 57.177 58.000 0.207 0.000 0.944 71 F CB 2.499 41.645 39.000 0.244 0.000 1.245 71 F HN 0.339 nan 8.300 nan 0.000 0.477 72 T N 0.653 115.478 114.554 0.452 0.000 2.949 72 T HA 0.540 4.891 4.350 0.000 0.000 0.300 72 T C -1.160 173.492 174.700 -0.080 0.000 0.988 72 T CA -0.632 61.589 62.100 0.202 0.000 0.993 72 T CB 1.185 70.093 68.868 0.067 0.000 0.984 72 T HN 0.604 nan 8.240 nan 0.000 0.442 73 L N 3.218 124.050 121.223 -0.652 0.000 2.349 73 L HA 0.749 5.089 4.340 0.000 0.000 0.275 73 L C 0.125 176.662 176.870 -0.554 0.000 1.115 73 L CA 0.500 54.720 54.840 -1.034 0.000 0.820 73 L CB 1.230 42.030 42.059 -2.097 0.000 1.135 73 L HN 0.990 nan 8.230 nan 0.000 0.445 74 T N 5.477 119.804 114.554 -0.378 0.000 2.991 74 T HA 0.527 4.878 4.350 0.000 0.000 0.303 74 T C -0.652 173.867 174.700 -0.301 0.000 1.015 74 T CA -0.530 61.396 62.100 -0.289 0.000 1.007 74 T CB 0.484 69.233 68.868 -0.198 0.000 1.034 74 T HN 0.493 nan 8.240 nan 0.000 0.446 75 I N 4.945 125.296 120.570 -0.365 0.000 2.297 75 I HA 0.212 4.382 4.170 0.000 0.000 0.291 75 I C 1.666 177.582 176.117 -0.334 0.000 1.033 75 I CA -0.636 60.366 61.300 -0.497 0.000 1.253 75 I CB 1.539 39.206 38.000 -0.555 0.000 1.396 75 I HN 0.775 nan 8.210 nan 0.000 0.476 76 S N 3.713 119.236 115.700 -0.294 0.000 2.365 76 S HA -0.157 4.314 4.470 0.000 0.000 0.221 76 S C 0.865 175.367 174.600 -0.162 0.000 1.037 76 S CA 1.426 59.513 58.200 -0.188 0.000 1.060 76 S CB -0.276 62.833 63.200 -0.152 0.000 0.974 76 S HN 0.781 nan 8.310 nan 0.000 0.427 77 S N 0.713 116.310 115.700 -0.172 0.000 2.605 77 S HA 0.600 5.070 4.470 0.000 0.000 0.308 77 S C -0.466 174.046 174.600 -0.147 0.000 1.113 77 S CA -0.944 57.177 58.200 -0.131 0.000 1.049 77 S CB 0.942 64.086 63.200 -0.093 0.000 1.001 77 S HN 0.338 nan 8.310 nan 0.000 0.480 78 L N 2.840 123.991 121.223 -0.120 0.000 2.492 78 L HA 0.204 4.544 4.340 0.000 0.000 0.280 78 L C 0.206 177.046 176.870 -0.050 0.000 1.240 78 L CA 0.273 55.058 54.840 -0.092 0.000 0.831 78 L CB 0.427 42.454 42.059 -0.053 0.000 1.100 78 L HN 0.741 nan 8.230 nan 0.000 0.505 79 Q N 1.862 121.659 119.800 -0.005 0.000 2.484 79 Q HA 0.328 4.668 4.340 0.000 0.000 0.285 79 Q C -1.947 174.086 176.000 0.055 0.000 1.097 79 Q CA -1.723 54.094 55.803 0.022 0.000 0.802 79 Q CB 1.398 30.162 28.738 0.043 0.000 1.444 79 Q HN 0.255 nan 8.270 nan 0.000 0.429 80 P HA -0.159 nan 4.420 nan 0.000 0.216 80 P C 0.919 178.276 177.300 0.095 0.000 1.153 80 P CA 1.389 64.512 63.100 0.037 0.000 0.848 80 P CB 0.356 32.058 31.700 0.003 0.000 0.787 81 E N -0.308 119.958 120.200 0.111 0.000 2.482 81 E HA -0.124 4.226 4.350 0.000 0.000 0.196 81 E C 0.519 177.247 176.600 0.213 0.000 1.047 81 E CA 0.817 57.307 56.400 0.149 0.000 0.869 81 E CB -0.986 28.782 29.700 0.114 0.000 0.836 81 E HN 0.190 nan 8.360 nan 0.000 0.520 82 D N 0.974 121.517 120.400 0.237 0.000 2.378 82 D HA -0.060 4.580 4.640 0.000 0.000 0.222 82 D C 0.241 176.744 176.300 0.339 0.000 0.980 82 D CA 0.156 54.353 54.000 0.329 0.000 0.907 82 D CB -0.732 40.248 40.800 0.301 0.000 0.899 82 D HN 0.225 nan 8.370 nan 0.000 0.527 83 F N 1.313 121.354 119.950 0.151 0.000 2.593 83 F HA 0.224 4.751 4.527 0.000 0.000 0.393 83 F C 0.321 176.184 175.800 0.105 0.000 1.037 83 F CA -0.159 57.920 58.000 0.132 0.000 1.195 83 F CB 0.115 39.160 39.000 0.075 0.000 1.034 83 F HN -0.012 nan 8.300 nan 0.000 0.552 84 A N 3.804 126.264 122.820 -0.599 0.000 2.410 84 A HA 0.635 4.955 4.320 0.000 0.000 0.300 84 A C -1.017 176.280 177.584 -0.478 0.000 1.077 84 A CA -0.693 50.978 52.037 -0.610 0.000 0.610 84 A CB 0.769 19.414 19.000 -0.591 0.000 1.371 84 A HN 0.574 nan 8.150 nan 0.000 0.510 85 T N 0.794 115.073 114.554 -0.458 0.000 2.824 85 T HA 0.635 4.985 4.350 0.000 0.000 0.282 85 T C -1.646 172.764 174.700 -0.484 0.000 0.993 85 T CA 0.098 61.991 62.100 -0.345 0.000 0.967 85 T CB 0.613 69.301 68.868 -0.299 0.000 0.960 85 T HN 0.379 nan 8.240 nan 0.000 0.441 86 Y N 1.933 122.064 120.300 -0.282 0.000 2.331 86 Y HA 0.545 5.096 4.550 0.000 0.000 0.338 86 Y C -0.348 175.457 175.900 -0.158 0.000 0.992 86 Y CA -0.933 57.129 58.100 -0.064 0.000 1.121 86 Y CB 0.883 39.390 38.460 0.079 0.000 1.184 86 Y HN 0.578 nan 8.280 nan 0.000 0.469 87 Y N 1.576 122.150 120.300 0.457 0.000 2.457 87 Y HA 0.573 5.123 4.550 0.000 0.000 0.333 87 Y C 0.146 176.289 175.900 0.404 0.000 1.119 87 Y CA -1.363 56.975 58.100 0.396 0.000 1.143 87 Y CB 1.350 39.978 38.460 0.281 0.000 1.230 87 Y HN 0.682 nan 8.280 nan 0.000 0.469 88 c N 3.589 122.327 118.600 0.231 0.000 2.417 88 c HA 0.849 5.419 4.570 0.000 0.000 0.324 88 c C -0.939 173.101 174.090 -0.084 0.000 1.240 88 c CA -0.966 55.172 56.329 -0.317 0.000 1.632 88 c CB 0.655 42.597 42.510 -0.947 0.000 2.241 88 c HN 0.844 nan 8.230 nan 0.000 0.499 89 L N 3.436 124.572 121.223 -0.145 0.000 2.341 89 L HA 0.656 4.996 4.340 0.000 0.000 0.267 89 L C -1.027 175.649 176.870 -0.323 0.000 1.009 89 L CA 0.099 54.747 54.840 -0.320 0.000 0.819 89 L CB 1.994 43.790 42.059 -0.439 0.000 1.323 89 L HN 1.042 nan 8.230 nan 0.000 0.425 90 Q N 3.894 123.481 119.800 -0.355 0.000 2.340 90 Q HA 0.336 4.676 4.340 0.000 0.000 0.268 90 Q C -1.202 174.624 176.000 -0.289 0.000 1.031 90 Q CA -0.308 55.307 55.803 -0.313 0.000 0.804 90 Q CB 1.073 29.669 28.738 -0.237 0.000 1.286 90 Q HN 0.932 nan 8.270 nan 0.000 0.448 91 H N 3.042 121.959 119.070 -0.255 0.000 2.637 91 H HA 0.221 4.777 4.556 0.000 0.000 0.245 91 H C -0.260 174.989 175.328 -0.131 0.000 1.190 91 H CA -0.347 55.526 56.048 -0.292 0.000 0.934 91 H CB 0.277 29.891 29.762 -0.248 0.000 1.950 91 H HN 0.679 nan 8.280 nan 0.000 0.614 92 N N 1.359 119.924 118.700 -0.225 0.000 2.387 92 N HA -0.035 4.705 4.740 0.000 0.000 0.176 92 N C -0.419 175.100 175.510 0.016 0.000 1.022 92 N CA 0.725 53.713 53.050 -0.104 0.000 0.883 92 N CB 0.744 39.156 38.487 -0.124 0.000 1.019 92 N HN 0.149 nan 8.380 nan 0.000 0.435 93 T N 1.144 115.694 114.554 -0.006 0.000 2.965 93 T HA 0.259 4.609 4.350 0.000 0.000 0.306 93 T C -1.348 173.384 174.700 0.053 0.000 0.991 93 T CA -0.448 61.685 62.100 0.056 0.000 1.001 93 T CB 0.759 69.641 68.868 0.024 0.000 0.984 93 T HN -0.010 nan 8.240 nan 0.000 0.446 94 Y N 4.601 124.896 120.300 -0.010 0.000 2.397 94 Y HA 0.320 4.870 4.550 -0.000 0.000 0.335 94 Y C -1.294 174.596 175.900 -0.016 0.000 1.213 94 Y CA -1.402 56.691 58.100 -0.012 0.000 1.391 94 Y CB 0.449 38.907 38.460 -0.005 0.000 1.293 94 Y HN 0.424 nan 8.280 nan 0.000 0.557 95 P HA 0.180 nan 4.420 nan 0.000 0.274 95 P C -2.764 174.366 177.300 -0.283 0.000 1.231 95 P CA -1.609 61.453 63.100 -0.062 0.000 0.790 95 P CB 0.421 32.116 31.700 -0.008 0.000 0.951 96 P HA 0.105 nan 4.420 nan 0.000 0.267 96 P C -0.423 176.637 177.300 -0.400 0.000 1.200 96 P CA 0.584 63.388 63.100 -0.493 0.000 0.772 96 P CB 0.195 31.573 31.700 -0.536 0.000 0.855 97 T N 1.663 115.962 114.554 -0.425 0.000 2.916 97 T HA 0.632 4.982 4.350 0.000 0.000 0.292 97 T C -0.616 173.778 174.700 -0.511 0.000 1.055 97 T CA -0.316 61.580 62.100 -0.340 0.000 1.009 97 T CB 0.836 69.613 68.868 -0.152 0.000 1.118 97 T HN 0.049 nan 8.240 nan 0.000 0.497 98 F N 0.509 120.394 119.950 -0.108 0.000 2.492 98 F HA 0.626 5.153 4.527 0.000 0.000 0.327 98 F C 1.218 177.016 175.800 -0.003 0.000 1.079 98 F CA -0.800 57.150 58.000 -0.084 0.000 0.967 98 F CB 1.253 40.157 39.000 -0.160 0.000 1.169 98 F HN 0.788 nan 8.300 nan 0.000 0.472 99 G N 1.391 110.344 108.800 0.255 0.000 2.544 99 G HA2 0.152 4.112 3.960 0.000 0.000 0.242 99 G HA3 0.152 4.112 3.960 0.000 0.000 0.242 99 G C 0.798 175.890 174.900 0.319 0.000 1.247 99 G CA -0.447 44.788 45.100 0.225 0.000 0.840 99 G HN 0.730 nan 8.290 nan 0.000 0.578 100 Q N 1.119 121.049 119.800 0.216 0.000 2.152 100 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 100 Q C 0.912 177.081 176.000 0.282 0.000 0.985 100 Q CA 1.630 57.557 55.803 0.206 0.000 0.863 100 Q CB -0.687 28.128 28.738 0.128 0.000 0.904 100 Q HN 1.993 nan 8.270 nan 0.000 0.422 101 G N -0.232 108.677 108.800 0.180 0.000 3.014 101 G HA2 -0.047 3.913 3.960 0.000 0.000 0.683 101 G HA3 -0.047 3.913 3.960 0.000 0.000 0.683 101 G C -1.009 173.836 174.900 -0.091 0.000 1.271 101 G CA -0.266 44.751 45.100 -0.137 0.000 0.843 101 G HN 0.174 nan 8.290 nan 0.000 0.612 102 T N 2.302 116.795 114.554 -0.102 0.000 2.770 102 T HA 0.504 4.854 4.350 0.000 0.000 0.297 102 T C 0.461 175.165 174.700 0.007 0.000 0.997 102 T CA -0.378 61.729 62.100 0.012 0.000 0.949 102 T CB 1.293 70.214 68.868 0.089 0.000 0.941 102 T HN 0.720 nan 8.240 nan 0.000 0.457 103 K N 3.281 123.686 120.400 0.007 0.000 2.249 103 K HA 0.457 4.777 4.320 0.000 0.000 0.280 103 K C -0.368 176.273 176.600 0.067 0.000 1.033 103 K CA -0.591 55.700 56.287 0.006 0.000 0.946 103 K CB 0.490 33.001 32.500 0.018 0.000 1.005 103 K HN 0.436 nan 8.250 nan 0.000 0.469 104 V N 0.655 120.617 119.914 0.081 0.000 2.444 104 V HA 0.540 4.660 4.120 0.000 0.000 0.294 104 V C -0.898 175.337 176.094 0.235 0.000 1.022 104 V CA -0.649 61.737 62.300 0.142 0.000 0.850 104 V CB 1.462 33.380 31.823 0.159 0.000 0.992 104 V HN 0.823 nan 8.190 nan 0.000 0.426 105 E N 5.131 125.512 120.200 0.300 0.000 2.165 105 E HA 0.476 4.826 4.350 0.000 0.000 0.266 105 E C -0.742 176.055 176.600 0.327 0.000 0.889 105 E CA -0.986 55.688 56.400 0.457 0.000 0.756 105 E CB 2.148 32.115 29.700 0.445 0.000 1.131 105 E HN 0.653 nan 8.360 nan 0.000 0.411 106 I N 3.218 123.962 120.570 0.290 0.000 2.769 106 I HA -0.051 4.119 4.170 0.000 0.000 0.285 106 I C 0.561 176.726 176.117 0.081 0.000 1.173 106 I CA 0.258 61.636 61.300 0.130 0.000 1.389 106 I CB -0.917 37.108 38.000 0.042 0.000 1.404 106 I HN 0.382 nan 8.210 nan 0.000 0.544 107 K N 8.003 128.449 120.400 0.077 0.000 2.322 107 K HA 0.337 4.657 4.320 0.000 0.000 0.283 107 K C 0.004 176.503 176.600 -0.168 0.000 1.042 107 K CA -0.225 56.096 56.287 0.057 0.000 0.958 107 K CB 0.848 33.413 32.500 0.108 0.000 0.984 107 K HN 0.703 nan 8.250 nan 0.000 0.473 108 R N 2.347 122.575 120.500 -0.454 0.000 2.747 108 R HA 0.196 4.537 4.340 0.000 0.000 0.272 108 R C -1.263 174.787 176.300 -0.417 0.000 1.032 108 R CA -0.602 55.202 56.100 -0.494 0.000 0.896 108 R CB 1.190 31.133 30.300 -0.595 0.000 1.253 108 R HN 0.663 nan 8.270 nan 0.000 0.461 109 T N 1.388 115.807 114.554 -0.225 0.000 2.765 109 T HA 0.053 4.403 4.350 0.000 0.000 0.284 109 T C 0.232 174.952 174.700 0.034 0.000 0.946 109 T CA 0.144 62.205 62.100 -0.065 0.000 1.185 109 T CB -0.511 68.334 68.868 -0.039 0.000 0.887 109 T HN 0.345 nan 8.240 nan 0.000 0.532 110 V N 5.822 125.845 119.914 0.181 0.000 2.506 110 V HA 0.458 4.578 4.120 0.000 0.000 0.296 110 V C 0.233 176.457 176.094 0.217 0.000 1.004 110 V CA 0.612 63.102 62.300 0.316 0.000 1.150 110 V CB -0.931 31.030 31.823 0.230 0.000 0.911 110 V HN 1.030 nan 8.190 nan 0.000 0.476 111 A N 6.380 129.364 122.820 0.274 0.000 2.449 111 A HA 0.920 5.240 4.320 0.000 0.000 0.302 111 A C -0.080 177.651 177.584 0.245 0.000 1.048 111 A CA -0.246 51.910 52.037 0.199 0.000 0.708 111 A CB 1.710 20.786 19.000 0.127 0.000 1.274 111 A HN 1.922 nan 8.150 nan 0.000 0.410 112 A N 2.647 125.570 122.820 0.172 0.000 2.351 112 A HA 0.750 5.070 4.320 0.000 0.000 0.257 112 A C -2.419 175.139 177.584 -0.044 0.000 1.087 112 A CA -1.320 50.779 52.037 0.102 0.000 0.798 112 A CB -0.264 18.803 19.000 0.112 0.000 1.033 112 A HN 0.578 nan 8.150 nan 0.000 0.488 113 P HA 0.256 nan 4.420 nan 0.000 0.292 113 P C -0.505 176.708 177.300 -0.146 0.000 1.287 113 P CA -0.271 62.734 63.100 -0.158 0.000 0.800 113 P CB 1.073 32.583 31.700 -0.317 0.000 0.945 114 S N 1.553 117.193 115.700 -0.099 0.000 2.552 114 S HA 0.157 4.628 4.470 0.000 0.000 0.289 114 S C 0.487 174.820 174.600 -0.445 0.000 1.304 114 S CA -0.303 57.758 58.200 -0.232 0.000 1.063 114 S CB -0.090 63.099 63.200 -0.019 0.000 0.848 114 S HN 0.263 nan 8.310 nan 0.000 0.499 115 V N 3.883 123.363 119.914 -0.723 0.000 2.459 115 V HA 0.618 4.738 4.120 0.000 0.000 0.295 115 V C -0.782 174.712 176.094 -0.999 0.000 1.029 115 V CA -0.722 61.188 62.300 -0.652 0.000 0.874 115 V CB 0.553 32.146 31.823 -0.383 0.000 0.985 115 V HN 0.756 nan 8.190 nan 0.000 0.438 116 F N 4.459 124.341 119.950 -0.115 0.000 2.579 116 F HA 0.622 5.149 4.527 0.000 0.000 0.325 116 F C -0.341 175.174 175.800 -0.475 0.000 1.162 116 F CA -0.378 57.539 58.000 -0.138 0.000 0.946 116 F CB 1.717 40.755 39.000 0.062 0.000 1.211 116 F HN 0.355 nan 8.300 nan 0.000 0.447 117 I N 4.679 125.078 120.570 -0.284 0.000 2.460 117 I HA 0.690 4.860 4.170 0.000 0.000 0.298 117 I C -1.497 174.407 176.117 -0.356 0.000 0.989 117 I CA -0.873 60.162 61.300 -0.442 0.000 1.173 117 I CB 1.353 39.279 38.000 -0.122 0.000 1.338 117 I HN 0.501 nan 8.210 nan 0.000 0.456 118 F N 5.849 125.908 119.950 0.182 0.000 2.604 118 F HA 0.624 5.151 4.527 0.000 0.000 0.316 118 F C -2.761 173.031 175.800 -0.013 0.000 1.136 118 F CA -2.688 55.334 58.000 0.038 0.000 0.989 118 F CB 0.269 39.288 39.000 0.032 0.000 1.258 118 F HN 0.160 nan 8.300 nan 0.000 0.451 119 P HA 0.272 nan 4.420 nan 0.000 0.273 119 P C -2.663 174.641 177.300 0.007 0.000 1.250 119 P CA -1.099 61.981 63.100 -0.034 0.000 0.793 119 P CB 0.086 31.754 31.700 -0.053 0.000 1.011 120 P HA 0.148 nan 4.420 nan 0.000 0.275 120 P C 0.129 177.374 177.300 -0.092 0.000 1.227 120 P CA 0.002 63.026 63.100 -0.126 0.000 0.781 120 P CB 0.346 31.883 31.700 -0.272 0.000 0.906 121 S N 0.933 116.591 115.700 -0.072 0.000 2.603 121 S HA 0.051 4.521 4.470 0.000 0.000 0.268 121 S C 1.005 175.571 174.600 -0.056 0.000 1.317 121 S CA -0.458 57.710 58.200 -0.053 0.000 1.012 121 S CB 0.053 63.222 63.200 -0.052 0.000 0.926 121 S HN 0.327 nan 8.310 nan 0.000 0.539 122 D N 1.838 122.217 120.400 -0.035 0.000 2.190 122 D HA -0.153 4.487 4.640 0.000 0.000 0.200 122 D C 1.610 177.890 176.300 -0.035 0.000 0.992 122 D CA 1.242 55.226 54.000 -0.027 0.000 0.854 122 D CB -0.225 40.569 40.800 -0.010 0.000 0.936 122 D HN 0.767 nan 8.370 nan 0.000 0.462 123 E N 0.296 120.474 120.200 -0.037 0.000 2.160 123 E HA -0.243 4.107 4.350 0.000 0.000 0.195 123 E C 2.000 178.572 176.600 -0.045 0.000 0.991 123 E CA 0.916 57.294 56.400 -0.036 0.000 0.810 123 E CB 0.073 29.752 29.700 -0.035 0.000 0.742 123 E HN 0.349 nan 8.360 nan 0.000 0.466 124 Q N 0.242 120.005 119.800 -0.062 0.000 2.123 124 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 124 Q C 2.234 178.182 176.000 -0.086 0.000 0.966 124 Q CA 0.922 56.678 55.803 -0.079 0.000 0.845 124 Q CB -0.031 28.645 28.738 -0.104 0.000 0.907 124 Q HN 0.299 nan 8.270 nan 0.000 0.439 125 L N 1.164 122.333 121.223 -0.090 0.000 2.083 125 L HA -0.177 4.163 4.340 0.000 0.000 0.209 125 L C 2.090 178.936 176.870 -0.040 0.000 1.083 125 L CA 1.684 56.478 54.840 -0.077 0.000 0.752 125 L CB -0.510 41.515 42.059 -0.057 0.000 0.899 125 L HN 0.253 nan 8.230 nan 0.000 0.433 126 K N -0.959 119.422 120.400 -0.032 0.000 2.668 126 K HA 0.051 4.371 4.320 0.000 0.000 0.204 126 K C 0.690 177.277 176.600 -0.021 0.000 1.016 126 K CA 0.569 56.844 56.287 -0.020 0.000 1.131 126 K CB 0.014 32.505 32.500 -0.016 0.000 0.891 126 K HN -0.005 nan 8.250 nan 0.000 0.499 127 S N -0.131 115.552 115.700 -0.028 0.000 3.009 127 S HA 0.264 4.734 4.470 0.000 0.000 0.254 127 S C 0.724 175.309 174.600 -0.025 0.000 1.004 127 S CA -0.231 57.954 58.200 -0.026 0.000 1.119 127 S CB 1.272 64.454 63.200 -0.030 0.000 1.075 127 S HN 0.666 nan 8.310 nan 0.000 0.618 128 G N 1.755 110.542 108.800 -0.022 0.000 2.148 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 128 G C 0.130 175.014 174.900 -0.026 0.000 0.981 128 G CA 0.620 45.711 45.100 -0.016 0.000 0.670 128 G HN 0.616 nan 8.290 nan 0.000 0.528 129 T N -1.055 113.469 114.554 -0.049 0.000 2.896 129 T HA 0.849 5.199 4.350 0.000 0.000 0.297 129 T C -0.876 173.741 174.700 -0.138 0.000 1.108 129 T CA 0.584 62.639 62.100 -0.074 0.000 1.004 129 T CB 1.682 70.509 68.868 -0.068 0.000 1.159 129 T HN 1.789 nan 8.240 nan 0.000 0.499 130 A N 2.501 125.209 122.820 -0.187 0.000 2.530 130 A HA 0.636 4.956 4.320 0.000 0.000 0.279 130 A C -0.444 176.952 177.584 -0.313 0.000 1.109 130 A CA -0.637 51.185 52.037 -0.358 0.000 0.763 130 A CB 0.813 19.426 19.000 -0.645 0.000 1.257 130 A HN 1.022 nan 8.150 nan 0.000 0.424 131 S N 1.496 117.038 115.700 -0.264 0.000 2.474 131 S HA 0.662 5.132 4.470 0.000 0.000 0.321 131 S C -0.028 174.448 174.600 -0.207 0.000 1.080 131 S CA -0.446 57.624 58.200 -0.216 0.000 1.106 131 S CB 0.890 64.015 63.200 -0.125 0.000 0.984 131 S HN 1.723 nan 8.310 nan 0.000 0.464 132 V N 1.276 121.014 119.914 -0.293 0.000 2.509 132 V HA 0.803 4.923 4.120 0.000 0.000 0.284 132 V C -0.291 175.832 176.094 0.049 0.000 1.047 132 V CA -0.716 61.474 62.300 -0.183 0.000 0.952 132 V CB 0.974 32.581 31.823 -0.360 0.000 0.988 132 V HN 0.702 nan 8.190 nan 0.000 0.469 133 V N 4.491 124.607 119.914 0.337 0.000 2.444 133 V HA 0.439 4.560 4.120 0.000 0.000 0.294 133 V C 0.105 176.320 176.094 0.202 0.000 1.022 133 V CA -0.336 62.207 62.300 0.405 0.000 0.850 133 V CB 1.335 33.423 31.823 0.442 0.000 0.992 133 V HN 1.257 nan 8.190 nan 0.000 0.426 134 c N 6.343 125.069 118.600 0.209 0.000 2.399 134 c HA 0.935 5.505 4.570 0.000 0.000 0.348 134 c C -0.611 173.419 174.090 -0.100 0.000 1.183 134 c CA -0.460 55.759 56.329 -0.184 0.000 2.023 134 c CB 1.131 43.353 42.510 -0.479 0.000 2.361 134 c HN 0.893 nan 8.230 nan 0.000 0.521 135 L N 4.008 125.155 121.223 -0.127 0.000 2.464 135 L HA 0.755 5.096 4.340 0.000 0.000 0.266 135 L C -1.670 175.216 176.870 0.026 0.000 0.965 135 L CA -0.203 54.665 54.840 0.046 0.000 0.833 135 L CB 1.773 43.966 42.059 0.224 0.000 1.296 135 L HN 0.615 nan 8.230 nan 0.000 0.405 136 L N 4.580 125.842 121.223 0.064 0.000 2.353 136 L HA 0.529 4.869 4.340 0.000 0.000 0.270 136 L C -0.319 176.637 176.870 0.144 0.000 1.003 136 L CA -0.138 54.728 54.840 0.045 0.000 0.862 136 L CB 1.180 43.251 42.059 0.019 0.000 1.221 136 L HN 0.596 nan 8.230 nan 0.000 0.430 137 N N 2.069 120.851 118.700 0.138 0.000 2.518 137 N HA 0.287 5.027 4.740 0.000 0.000 0.283 137 N C -0.303 175.254 175.510 0.078 0.000 1.119 137 N CA -0.243 52.898 53.050 0.152 0.000 0.983 137 N CB 0.585 39.233 38.487 0.269 0.000 1.139 137 N HN 0.395 nan 8.380 nan 0.000 0.465 138 N N 1.648 120.367 118.700 0.032 0.000 2.676 138 N HA -0.241 4.499 4.740 0.000 0.000 0.290 138 N C -1.398 174.137 175.510 0.043 0.000 1.109 138 N CA 0.962 54.010 53.050 -0.003 0.000 0.779 138 N CB -1.276 37.219 38.487 0.013 0.000 0.947 138 N HN 0.430 nan 8.380 nan 0.000 0.566 139 F N -1.086 118.885 119.950 0.035 0.000 2.575 139 F HA 0.800 5.327 4.527 0.000 0.000 0.330 139 F C -0.430 175.512 175.800 0.237 0.000 1.056 139 F CA -1.518 56.498 58.000 0.027 0.000 0.964 139 F CB 1.351 40.197 39.000 -0.255 0.000 1.258 139 F HN 0.077 nan 8.300 nan 0.000 0.484 140 Y N 2.698 123.163 120.300 0.275 0.000 2.433 140 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 140 Y C -2.910 173.215 175.900 0.375 0.000 1.026 140 Y CA -2.221 56.065 58.100 0.310 0.000 1.037 140 Y CB 2.622 41.170 38.460 0.146 0.000 1.245 140 Y HN 0.491 nan 8.280 nan 0.000 0.443 141 P HA 0.341 nan 4.420 nan 0.000 0.348 141 P C 0.311 177.596 177.300 -0.025 0.000 1.286 141 P CA -0.162 62.582 63.100 -0.593 0.000 0.781 141 P CB 1.330 32.468 31.700 -0.937 0.000 1.688 142 R N -0.786 119.545 120.500 -0.281 0.000 2.120 142 R HA -0.051 4.289 4.340 0.000 0.000 0.234 142 R C 0.173 176.416 176.300 -0.095 0.000 1.123 142 R CA 1.065 56.972 56.100 -0.321 0.000 0.975 142 R CB -1.080 28.944 30.300 -0.459 0.000 0.866 142 R HN 0.489 nan 8.270 nan 0.000 0.446 143 E N 0.803 120.939 120.200 -0.105 0.000 1.909 143 E HA 0.149 4.499 4.350 0.000 0.000 0.253 143 E C -0.821 175.760 176.600 -0.031 0.000 1.268 143 E CA 0.224 56.568 56.400 -0.092 0.000 0.999 143 E CB 0.078 29.694 29.700 -0.140 0.000 1.072 143 E HN 0.185 nan 8.360 nan 0.000 0.428 144 A N 3.440 126.268 122.820 0.013 0.000 2.429 144 A HA 0.482 4.802 4.320 0.000 0.000 0.289 144 A C -0.610 176.966 177.584 -0.014 0.000 1.043 144 A CA -0.881 51.185 52.037 0.048 0.000 0.722 144 A CB 1.170 20.198 19.000 0.046 0.000 1.243 144 A HN 0.264 nan 8.150 nan 0.000 0.415 145 K N 1.925 122.310 120.400 -0.025 0.000 2.156 145 K HA 0.747 5.067 4.320 0.000 0.000 0.254 145 K C -1.476 175.091 176.600 -0.056 0.000 0.950 145 K CA -0.429 55.838 56.287 -0.034 0.000 0.849 145 K CB 1.774 34.255 32.500 -0.031 0.000 1.100 145 K HN 0.460 nan 8.250 nan 0.000 0.434 146 V N 3.747 123.627 119.914 -0.056 0.000 2.588 146 V HA 0.275 4.395 4.120 0.000 0.000 0.304 146 V C -1.256 174.794 176.094 -0.074 0.000 1.042 146 V CA -0.758 61.479 62.300 -0.104 0.000 0.877 146 V CB 1.881 33.623 31.823 -0.134 0.000 0.996 146 V HN 0.794 nan 8.190 nan 0.000 0.425 147 Q N 3.871 123.605 119.800 -0.110 0.000 2.347 147 Q HA 0.356 4.696 4.340 0.000 0.000 0.265 147 Q C -1.359 174.613 176.000 -0.046 0.000 1.024 147 Q CA -0.239 55.544 55.803 -0.033 0.000 0.731 147 Q CB 1.852 30.578 28.738 -0.022 0.000 1.245 147 Q HN 0.716 nan 8.270 nan 0.000 0.472 148 W N 3.380 124.680 121.300 0.000 0.000 2.303 148 W HA 0.149 4.809 4.660 0.000 0.000 0.318 148 W C 0.343 176.861 176.519 -0.003 0.000 1.362 148 W CA -0.106 57.246 57.345 0.012 0.000 1.234 148 W CB 0.663 30.142 29.460 0.032 0.000 1.248 148 W HN 0.346 nan 8.180 nan 0.000 0.546 149 K N 2.082 122.635 120.400 0.255 0.000 2.244 149 K HA 0.727 5.047 4.320 0.000 0.000 0.260 149 K C -1.516 175.128 176.600 0.074 0.000 0.951 149 K CA -0.767 55.593 56.287 0.121 0.000 0.826 149 K CB 1.535 34.058 32.500 0.039 0.000 1.108 149 K HN 0.191 nan 8.250 nan 0.000 0.433 150 V N 3.221 123.101 119.914 -0.056 0.000 2.409 150 V HA 0.230 4.350 4.120 0.000 0.000 0.291 150 V C -0.595 175.372 176.094 -0.211 0.000 1.020 150 V CA -0.655 61.474 62.300 -0.286 0.000 0.848 150 V CB 0.987 32.545 31.823 -0.441 0.000 0.990 150 V HN 0.985 nan 8.190 nan 0.000 0.430 151 D N 4.176 124.447 120.400 -0.215 0.000 2.708 151 D HA -0.220 4.420 4.640 0.000 0.000 0.236 151 D C 1.078 177.350 176.300 -0.046 0.000 1.146 151 D CA 1.489 55.439 54.000 -0.084 0.000 0.662 151 D CB -0.934 39.888 40.800 0.037 0.000 1.059 151 D HN 0.897 nan 8.370 nan 0.000 0.428 152 N N -2.399 116.271 118.700 -0.051 0.000 2.951 152 N HA -0.246 4.494 4.740 0.000 0.000 0.213 152 N C -0.126 175.373 175.510 -0.018 0.000 0.877 152 N CA 1.691 54.724 53.050 -0.028 0.000 1.042 152 N CB -1.046 37.428 38.487 -0.022 0.000 1.005 152 N HN 0.582 nan 8.380 nan 0.000 0.604 153 A N 0.906 123.715 122.820 -0.019 0.000 2.276 153 A HA 0.577 4.897 4.320 0.000 0.000 0.300 153 A C 0.299 177.881 177.584 -0.005 0.000 1.235 153 A CA -0.418 51.613 52.037 -0.009 0.000 0.867 153 A CB 0.364 19.363 19.000 -0.002 0.000 1.137 153 A HN 0.278 nan 8.150 nan 0.000 0.527 154 L N 3.106 124.334 121.223 0.009 0.000 2.455 154 L HA 0.069 4.409 4.340 0.000 0.000 0.272 154 L C 0.777 177.667 176.870 0.034 0.000 1.174 154 L CA -0.064 54.793 54.840 0.028 0.000 0.869 154 L CB 0.505 42.579 42.059 0.024 0.000 1.130 154 L HN 0.709 nan 8.230 nan 0.000 0.474 155 Q N 2.048 121.887 119.800 0.065 0.000 2.312 155 Q HA 0.390 4.730 4.340 0.000 0.000 0.236 155 Q C -0.672 175.368 176.000 0.067 0.000 0.965 155 Q CA -0.163 55.677 55.803 0.062 0.000 0.894 155 Q CB 1.830 30.621 28.738 0.088 0.000 1.225 155 Q HN 0.621 nan 8.270 nan 0.000 0.478 156 S N -1.133 114.596 115.700 0.048 0.000 2.595 156 S HA 0.525 4.995 4.470 0.000 0.000 0.281 156 S C -0.128 174.496 174.600 0.040 0.000 1.117 156 S CA -0.202 58.025 58.200 0.046 0.000 0.873 156 S CB 1.821 65.039 63.200 0.030 0.000 1.108 156 S HN 0.877 nan 8.310 nan 0.000 0.477 157 G N 1.696 110.521 108.800 0.042 0.000 2.451 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 157 G C 0.246 175.162 174.900 0.026 0.000 0.922 157 G CA 1.003 46.123 45.100 0.033 0.000 1.074 157 G HN 0.636 nan 8.290 nan 0.000 0.509 158 N N -1.432 117.288 118.700 0.033 0.000 1.952 158 N HA 0.044 4.784 4.740 0.000 0.000 0.228 158 N C 0.492 176.004 175.510 0.004 0.000 1.398 158 N CA 0.467 53.519 53.050 0.002 0.000 0.817 158 N CB 0.513 38.987 38.487 -0.022 0.000 1.101 158 N HN 0.235 nan 8.380 nan 0.000 0.498 159 S N 0.779 116.529 115.700 0.084 0.000 2.523 159 S HA 0.241 4.711 4.470 0.000 0.000 0.275 159 S C 0.113 174.780 174.600 0.112 0.000 1.281 159 S CA -0.324 57.978 58.200 0.170 0.000 1.050 159 S CB 1.758 65.124 63.200 0.276 0.000 0.937 159 S HN 0.236 nan 8.310 nan 0.000 0.492 160 Q N 1.885 121.754 119.800 0.115 0.000 2.815 160 Q HA 0.238 4.578 4.340 0.000 0.000 0.329 160 Q C -0.294 175.764 176.000 0.097 0.000 1.037 160 Q CA -0.134 55.718 55.803 0.081 0.000 1.002 160 Q CB 0.169 28.938 28.738 0.052 0.000 1.274 160 Q HN 0.733 nan 8.270 nan 0.000 0.452 161 E N 0.294 120.552 120.200 0.096 0.000 2.438 161 E HA 0.213 4.563 4.350 0.000 0.000 0.261 161 E C -0.975 175.667 176.600 0.071 0.000 1.103 161 E CA 0.306 56.758 56.400 0.087 0.000 0.959 161 E CB 0.662 30.401 29.700 0.065 0.000 0.958 161 E HN 0.351 nan 8.360 nan 0.000 0.447 162 S N 1.691 117.433 115.700 0.071 0.000 2.563 162 S HA 0.339 4.809 4.470 0.000 0.000 0.279 162 S C -1.913 172.727 174.600 0.066 0.000 1.155 162 S CA -0.801 57.438 58.200 0.065 0.000 0.928 162 S CB 1.566 64.808 63.200 0.069 0.000 1.107 162 S HN 0.277 nan 8.310 nan 0.000 0.462 163 V N 5.290 125.240 119.914 0.060 0.000 2.540 163 V HA 0.764 4.884 4.120 0.000 0.000 0.302 163 V C 0.469 176.614 176.094 0.084 0.000 1.035 163 V CA 0.016 62.355 62.300 0.064 0.000 0.873 163 V CB 1.705 33.544 31.823 0.027 0.000 0.992 163 V HN 1.144 nan 8.190 nan 0.000 0.428 164 T N 3.674 118.286 114.554 0.097 0.000 2.726 164 T HA 0.445 4.795 4.350 0.000 0.000 0.294 164 T C -0.086 174.702 174.700 0.147 0.000 1.013 164 T CA -0.501 61.658 62.100 0.099 0.000 0.996 164 T CB 0.669 69.576 68.868 0.064 0.000 1.016 164 T HN 0.755 nan 8.240 nan 0.000 0.529 165 E N 0.197 120.464 120.200 0.111 0.000 2.202 165 E HA 0.241 4.591 4.350 0.000 0.000 0.272 165 E C -0.301 176.140 176.600 -0.266 0.000 0.951 165 E CA -0.814 55.640 56.400 0.090 0.000 0.813 165 E CB 1.525 31.399 29.700 0.289 0.000 1.151 165 E HN 0.693 nan 8.360 nan 0.000 0.398 166 Q N 1.698 121.050 119.800 -0.747 0.000 2.636 166 Q HA -0.194 4.146 4.340 0.000 0.000 0.384 166 Q C -0.367 175.241 176.000 -0.653 0.000 1.200 166 Q CA 0.903 56.088 55.803 -1.031 0.000 1.120 166 Q CB 0.414 28.245 28.738 -1.511 0.000 1.170 166 Q HN 0.383 nan 8.270 nan 0.000 0.445 167 D N 1.111 121.247 120.400 -0.441 0.000 2.345 167 D HA -0.015 4.625 4.640 0.000 0.000 0.247 167 D C 0.211 176.413 176.300 -0.163 0.000 1.108 167 D CA 0.149 54.009 54.000 -0.233 0.000 0.894 167 D CB 1.422 42.117 40.800 -0.176 0.000 1.203 167 D HN 0.620 nan 8.370 nan 0.000 0.430 168 S N 2.012 117.671 115.700 -0.069 0.000 2.555 168 S HA -0.099 4.371 4.470 0.000 0.000 0.230 168 S C 1.267 175.861 174.600 -0.009 0.000 0.978 168 S CA 1.131 59.329 58.200 -0.003 0.000 0.934 168 S CB 0.085 63.301 63.200 0.027 0.000 0.766 168 S HN 0.595 nan 8.310 nan 0.000 0.533 169 K N -0.466 119.909 120.400 -0.041 0.000 2.631 169 K HA 0.160 4.480 4.320 0.000 0.000 0.200 169 K C 0.788 177.351 176.600 -0.061 0.000 1.481 169 K CA 0.464 56.729 56.287 -0.037 0.000 1.087 169 K CB -0.245 32.242 32.500 -0.022 0.000 1.502 169 K HN 0.266 nan 8.250 nan 0.000 0.560 170 D N 1.055 121.406 120.400 -0.082 0.000 2.379 170 D HA 0.066 4.706 4.640 0.000 0.000 0.208 170 D C -0.169 176.041 176.300 -0.150 0.000 1.065 170 D CA 0.117 54.060 54.000 -0.096 0.000 0.848 170 D CB 0.525 41.282 40.800 -0.072 0.000 0.949 170 D HN 0.040 nan 8.370 nan 0.000 0.509 171 S N 0.122 115.705 115.700 -0.195 0.000 3.587 171 S HA -0.149 4.321 4.470 0.000 0.000 0.337 171 S C 0.231 174.618 174.600 -0.355 0.000 1.119 171 S CA 1.077 59.102 58.200 -0.293 0.000 0.976 171 S CB -2.099 60.943 63.200 -0.263 0.000 0.922 171 S HN 0.783 nan 8.310 nan 0.000 0.503 172 T N -1.200 113.168 114.554 -0.310 0.000 2.888 172 T HA 0.765 5.115 4.350 0.000 0.000 0.284 172 T C 0.156 174.627 174.700 -0.381 0.000 1.017 172 T CA -0.838 61.108 62.100 -0.256 0.000 1.022 172 T CB 1.184 70.003 68.868 -0.083 0.000 1.013 172 T HN 0.122 nan 8.240 nan 0.000 0.465 173 Y N 0.770 120.971 120.300 -0.166 0.000 2.561 173 Y HA 0.629 5.179 4.550 0.000 0.000 0.422 173 Y C 1.294 177.026 175.900 -0.279 0.000 1.402 173 Y CA -0.834 57.123 58.100 -0.239 0.000 1.876 173 Y CB 0.385 38.709 38.460 -0.226 0.000 1.768 173 Y HN 0.758 nan 8.280 nan 0.000 0.631 174 S N 0.204 115.901 115.700 -0.004 0.000 2.511 174 S HA 0.328 4.798 4.470 0.000 0.000 0.283 174 S C -1.849 172.823 174.600 0.121 0.000 1.078 174 S CA -0.608 57.622 58.200 0.051 0.000 0.994 174 S CB 0.119 63.350 63.200 0.051 0.000 1.171 174 S HN 0.443 nan 8.310 nan 0.000 0.444 175 L N 3.334 124.676 121.223 0.198 0.000 2.379 175 L HA 0.844 5.184 4.340 0.000 0.000 0.269 175 L C 0.008 176.941 176.870 0.104 0.000 1.084 175 L CA 0.327 55.243 54.840 0.127 0.000 0.802 175 L CB 1.830 43.947 42.059 0.096 0.000 1.175 175 L HN 0.594 nan 8.230 nan 0.000 0.448 176 S N 2.140 117.895 115.700 0.093 0.000 2.737 176 S HA 0.480 4.950 4.470 0.000 0.000 0.269 176 S C -1.016 173.660 174.600 0.128 0.000 1.150 176 S CA -0.486 57.782 58.200 0.113 0.000 1.077 176 S CB 0.894 64.170 63.200 0.126 0.000 1.075 176 S HN 0.682 nan 8.310 nan 0.000 0.476 177 S N 2.810 118.602 115.700 0.153 0.000 2.608 177 S HA 0.807 5.277 4.470 0.000 0.000 0.291 177 S C -0.705 174.134 174.600 0.400 0.000 1.146 177 S CA -0.207 58.151 58.200 0.264 0.000 1.043 177 S CB 1.091 64.440 63.200 0.249 0.000 1.037 177 S HN 0.753 nan 8.310 nan 0.000 0.520 178 T N 4.245 119.009 114.554 0.350 0.000 3.078 178 T HA 0.291 4.641 4.350 0.000 0.000 0.328 178 T C -0.624 174.045 174.700 -0.052 0.000 0.987 178 T CA -0.421 61.781 62.100 0.169 0.000 1.049 178 T CB 0.522 69.443 68.868 0.088 0.000 1.011 178 T HN 0.623 nan 8.240 nan 0.000 0.463 179 L N 3.850 124.774 121.223 -0.498 0.000 2.331 179 L HA 0.599 4.939 4.340 0.000 0.000 0.278 179 L C -0.377 176.242 176.870 -0.419 0.000 1.106 179 L CA 0.153 54.566 54.840 -0.712 0.000 0.824 179 L CB 0.622 41.765 42.059 -1.528 0.000 1.142 179 L HN 0.581 nan 8.230 nan 0.000 0.443 180 T N 5.643 120.049 114.554 -0.247 0.000 2.824 180 T HA 0.681 5.031 4.350 0.000 0.000 0.282 180 T C -0.337 174.294 174.700 -0.115 0.000 0.993 180 T CA -0.565 61.438 62.100 -0.162 0.000 0.967 180 T CB 1.765 70.574 68.868 -0.099 0.000 0.960 180 T HN 0.475 nan 8.240 nan 0.000 0.441 181 L N 1.139 122.305 121.223 -0.096 0.000 2.510 181 L HA 0.705 5.045 4.340 0.000 0.000 0.252 181 L C -0.020 176.835 176.870 -0.026 0.000 1.091 181 L CA -1.257 53.564 54.840 -0.031 0.000 0.888 181 L CB 2.216 44.298 42.059 0.038 0.000 1.507 181 L HN 0.783 nan 8.230 nan 0.000 0.407 182 S N -1.233 114.478 115.700 0.019 0.000 2.617 182 S HA 0.283 4.753 4.470 0.000 0.000 0.283 182 S C 0.392 175.025 174.600 0.054 0.000 1.189 182 S CA -0.707 57.504 58.200 0.018 0.000 1.036 182 S CB 1.679 64.895 63.200 0.027 0.000 1.014 182 S HN 0.645 nan 8.310 nan 0.000 0.522 183 K N 0.382 120.798 120.400 0.028 0.000 2.519 183 K HA -0.056 4.264 4.320 0.000 0.000 0.196 183 K C 1.496 178.162 176.600 0.111 0.000 1.041 183 K CA 0.923 57.245 56.287 0.057 0.000 0.954 183 K CB -0.563 31.947 32.500 0.017 0.000 0.774 183 K HN 0.770 nan 8.250 nan 0.000 0.480 184 A N 0.446 123.323 122.820 0.096 0.000 1.920 184 A HA -0.068 4.252 4.320 0.000 0.000 0.209 184 A C 1.852 179.510 177.584 0.123 0.000 1.229 184 A CA 0.746 52.839 52.037 0.093 0.000 0.671 184 A CB -0.241 18.795 19.000 0.060 0.000 0.886 184 A HN 0.308 nan 8.150 nan 0.000 0.461 185 D N -1.341 119.141 120.400 0.135 0.000 2.144 185 D HA -0.179 4.461 4.640 0.000 0.000 0.200 185 D C 1.595 178.054 176.300 0.265 0.000 0.978 185 D CA 1.284 55.386 54.000 0.169 0.000 0.833 185 D CB -0.121 40.757 40.800 0.130 0.000 0.961 185 D HN 0.466 nan 8.370 nan 0.000 0.470 186 Y N 1.557 121.935 120.300 0.130 0.000 2.274 186 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 186 Y C 2.092 178.136 175.900 0.240 0.000 1.145 186 Y CA 1.340 59.547 58.100 0.179 0.000 1.203 186 Y CB 0.113 38.594 38.460 0.035 0.000 0.984 186 Y HN -0.104 nan 8.280 nan 0.000 0.533 187 E N 0.504 120.811 120.200 0.179 0.000 2.107 187 E HA -0.155 4.195 4.350 0.000 0.000 0.191 187 E C 1.999 178.607 176.600 0.013 0.000 0.982 187 E CA 1.108 57.555 56.400 0.078 0.000 0.809 187 E CB -0.172 29.591 29.700 0.105 0.000 0.756 187 E HN 0.511 nan 8.360 nan 0.000 0.459 188 K N -0.036 120.373 120.400 0.016 0.000 2.063 188 K HA -0.083 4.237 4.320 0.000 0.000 0.208 188 K C 1.318 177.787 176.600 -0.219 0.000 1.048 188 K CA 0.953 57.167 56.287 -0.123 0.000 0.928 188 K CB -0.094 32.276 32.500 -0.218 0.000 0.713 188 K HN 0.279 nan 8.250 nan 0.000 0.442 189 H N -0.736 118.270 119.070 -0.107 0.000 2.490 189 H HA 0.133 4.689 4.556 0.000 0.000 0.354 189 H C 0.852 176.065 175.328 -0.191 0.000 1.365 189 H CA 0.154 56.087 56.048 -0.192 0.000 1.413 189 H CB 1.463 31.026 29.762 -0.332 0.000 1.631 189 H HN -0.110 nan 8.280 nan 0.000 0.607 190 K N -0.293 120.042 120.400 -0.108 0.000 2.625 190 K HA 0.142 4.462 4.320 0.000 0.000 0.202 190 K C -0.432 176.105 176.600 -0.105 0.000 1.412 190 K CA 0.064 56.313 56.287 -0.064 0.000 0.989 190 K CB 0.475 32.954 32.500 -0.035 0.000 1.682 190 K HN 0.245 nan 8.250 nan 0.000 0.496 191 V N 3.547 123.350 119.914 -0.185 0.000 2.381 191 V HA 0.193 4.313 4.120 0.000 0.000 0.257 191 V C -0.917 175.015 176.094 -0.270 0.000 1.057 191 V CA -0.062 62.152 62.300 -0.144 0.000 1.013 191 V CB -0.634 31.136 31.823 -0.088 0.000 1.069 191 V HN 0.146 nan 8.190 nan 0.000 0.484 192 Y N 3.092 123.361 120.300 -0.052 0.000 2.335 192 Y HA 0.748 5.298 4.550 0.000 0.000 0.338 192 Y C 0.365 176.311 175.900 0.076 0.000 0.977 192 Y CA -0.306 57.809 58.100 0.024 0.000 1.114 192 Y CB 2.005 40.454 38.460 -0.018 0.000 1.182 192 Y HN 0.739 nan 8.280 nan 0.000 0.463 193 A N 1.489 124.495 122.820 0.310 0.000 2.587 193 A HA 0.738 5.058 4.320 0.000 0.000 0.293 193 A C -1.358 176.152 177.584 -0.124 0.000 1.087 193 A CA -0.832 51.256 52.037 0.085 0.000 0.692 193 A CB 0.615 19.620 19.000 0.007 0.000 1.291 193 A HN 0.933 nan 8.150 nan 0.000 0.407 194 c N 0.399 118.754 118.600 -0.409 0.000 2.301 194 c HA 0.767 5.337 4.570 0.000 0.000 0.323 194 c C -0.299 173.600 174.090 -0.318 0.000 1.265 194 c CA -0.718 55.261 56.329 -0.584 0.000 1.503 194 c CB 0.154 42.077 42.510 -0.980 0.000 2.195 194 c HN 0.806 nan 8.230 nan 0.000 0.477 195 E N 2.318 122.384 120.200 -0.223 0.000 2.152 195 E HA 0.346 4.696 4.350 0.000 0.000 0.285 195 E C -0.671 175.836 176.600 -0.154 0.000 1.043 195 E CA -0.115 56.194 56.400 -0.152 0.000 0.839 195 E CB 1.653 31.296 29.700 -0.095 0.000 1.069 195 E HN 0.680 nan 8.360 nan 0.000 0.399 196 V N 4.014 123.840 119.914 -0.146 0.000 2.333 196 V HA 0.134 4.254 4.120 0.000 0.000 0.274 196 V C 0.224 176.273 176.094 -0.076 0.000 1.028 196 V CA -0.555 61.667 62.300 -0.129 0.000 0.851 196 V CB 1.180 32.907 31.823 -0.159 0.000 1.000 196 V HN 0.643 nan 8.190 nan 0.000 0.456 197 T N 2.278 116.799 114.554 -0.054 0.000 2.832 197 T HA 0.446 4.796 4.350 0.000 0.000 0.313 197 T C -0.444 174.262 174.700 0.011 0.000 1.035 197 T CA -0.480 61.603 62.100 -0.028 0.000 0.950 197 T CB 0.318 69.163 68.868 -0.039 0.000 0.984 197 T HN 0.710 nan 8.240 nan 0.000 0.486 198 H N 2.126 121.140 119.070 -0.094 0.000 2.679 198 H HA 0.299 4.855 4.556 0.000 0.000 0.367 198 H C 0.578 175.865 175.328 -0.067 0.000 1.162 198 H CA -0.699 55.290 56.048 -0.099 0.000 1.181 198 H CB 2.316 32.000 29.762 -0.129 0.000 1.693 198 H HN 0.653 nan 8.280 nan 0.000 0.538 199 Q N 2.201 121.563 119.800 -0.729 0.000 2.226 199 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 199 Q C 1.371 177.222 176.000 -0.248 0.000 0.975 199 Q CA 1.551 57.092 55.803 -0.437 0.000 0.866 199 Q CB -0.099 28.384 28.738 -0.425 0.000 0.915 199 Q HN 0.885 nan 8.270 nan 0.000 0.440 200 G N -0.008 108.689 108.800 -0.171 0.000 2.813 200 G HA2 0.050 4.010 3.960 0.000 0.000 0.209 200 G HA3 0.050 4.010 3.960 0.000 0.000 0.209 200 G C 0.506 175.477 174.900 0.117 0.000 1.150 200 G CA -0.174 45.003 45.100 0.129 0.000 0.785 200 G HN 0.083 nan 8.290 nan 0.000 0.535 201 L N 0.739 122.018 121.223 0.093 0.000 2.448 201 L HA 0.360 4.700 4.340 0.000 0.000 0.258 201 L C 1.746 178.621 176.870 0.009 0.000 1.104 201 L CA 0.145 55.011 54.840 0.043 0.000 0.800 201 L CB 1.388 43.465 42.059 0.030 0.000 1.241 201 L HN 0.161 nan 8.230 nan 0.000 0.472 202 S N -1.686 114.014 115.700 -0.001 0.000 2.475 202 S HA 0.213 4.683 4.470 0.000 0.000 0.224 202 S C 0.517 175.108 174.600 -0.014 0.000 1.042 202 S CA -0.164 58.031 58.200 -0.008 0.000 0.935 202 S CB 0.467 63.663 63.200 -0.007 0.000 0.801 202 S HN 0.504 nan 8.310 nan 0.000 0.509 203 S N 1.540 117.229 115.700 -0.017 0.000 2.543 203 S HA 0.516 4.986 4.470 0.000 0.000 0.274 203 S C -3.099 171.483 174.600 -0.029 0.000 1.149 203 S CA -1.096 57.091 58.200 -0.023 0.000 0.866 203 S CB 1.322 64.508 63.200 -0.022 0.000 1.111 203 S HN 0.021 nan 8.310 nan 0.000 0.457 204 P HA -0.011 nan 4.420 nan 0.000 0.255 204 P C -1.045 176.221 177.300 -0.056 0.000 1.141 204 P CA 0.252 63.324 63.100 -0.046 0.000 0.767 204 P CB 0.009 31.682 31.700 -0.046 0.000 0.726 205 V N 4.964 124.835 119.914 -0.071 0.000 2.439 205 V HA 0.327 4.447 4.120 0.000 0.000 0.282 205 V C 0.448 176.475 176.094 -0.111 0.000 1.039 205 V CA 0.038 62.286 62.300 -0.086 0.000 0.913 205 V CB 1.716 33.481 31.823 -0.097 0.000 0.983 205 V HN 0.501 nan 8.190 nan 0.000 0.460 206 T N 5.264 119.757 114.554 -0.102 0.000 2.812 206 T HA 0.517 4.867 4.350 0.000 0.000 0.282 206 T C -0.551 174.084 174.700 -0.108 0.000 0.990 206 T CA -0.929 61.103 62.100 -0.114 0.000 0.960 206 T CB 1.513 70.330 68.868 -0.086 0.000 0.948 206 T HN 0.388 nan 8.240 nan 0.000 0.438 207 K N 2.292 122.611 120.400 -0.134 0.000 2.207 207 K HA 0.799 5.119 4.320 0.000 0.000 0.255 207 K C -0.267 176.296 176.600 -0.062 0.000 0.941 207 K CA -0.679 55.549 56.287 -0.100 0.000 0.825 207 K CB 2.089 34.506 32.500 -0.138 0.000 1.119 207 K HN 0.869 nan 8.250 nan 0.000 0.430 208 S N 0.650 116.353 115.700 0.006 0.000 2.596 208 S HA 0.803 5.273 4.470 0.000 0.000 0.270 208 S C -1.086 173.600 174.600 0.142 0.000 1.155 208 S CA -1.041 57.190 58.200 0.052 0.000 0.827 208 S CB 1.022 64.240 63.200 0.030 0.000 1.130 208 S HN 0.472 nan 8.310 nan 0.000 0.467 209 F N -0.388 119.655 119.950 0.156 0.000 2.585 209 F HA 0.725 5.252 4.527 0.000 0.000 0.319 209 F C -0.772 175.142 175.800 0.190 0.000 1.165 209 F CA -0.999 57.096 58.000 0.158 0.000 0.949 209 F CB 0.360 39.462 39.000 0.170 0.000 1.218 209 F HN 0.489 nan 8.300 nan 0.000 0.453 210 N N 1.824 120.617 118.700 0.156 0.000 2.354 210 N HA 0.282 5.022 4.740 0.000 0.000 0.246 210 N C 0.963 176.566 175.510 0.155 0.000 1.285 210 N CA -0.527 52.592 53.050 0.115 0.000 0.925 210 N CB 0.661 39.193 38.487 0.074 0.000 1.174 210 N HN 0.718 nan 8.380 nan 0.000 0.478 211 R N -0.362 120.215 120.500 0.128 0.000 2.280 211 R HA 0.064 4.404 4.340 0.000 0.000 0.207 211 R C 0.003 176.373 176.300 0.117 0.000 1.043 211 R CA 0.541 56.721 56.100 0.134 0.000 1.006 211 R CB -0.069 30.273 30.300 0.070 0.000 0.885 211 R HN 0.619 nan 8.270 nan 0.000 0.467 212 G N 0.480 109.336 108.800 0.094 0.000 4.566 212 G HA2 0.248 4.208 3.960 0.000 0.000 0.276 212 G HA3 0.248 4.208 3.960 0.000 0.000 0.276 212 G C -1.229 173.712 174.900 0.070 0.000 1.248 212 G CA -0.367 44.779 45.100 0.076 0.000 0.858 212 G HN 0.087 nan 8.290 nan 0.000 0.549 213 E N -0.491 119.758 120.200 0.082 0.000 2.433 213 E HA 0.709 5.059 4.350 0.000 0.000 0.278 213 E C -0.790 175.855 176.600 0.074 0.000 0.976 213 E CA -0.410 56.033 56.400 0.072 0.000 0.793 213 E CB 2.116 31.861 29.700 0.074 0.000 1.311 213 E HN 0.249 nan 8.360 nan 0.000 0.460 214 C N 0.000 119.337 119.300 0.062 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568