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 2gwh_1_A DATA FIRST_RESID 16 DATA SEQUENCE RLSVNYVKGI LQPTDTCDIW DKIWNFQAKP DDLLISTYPK AGTTWTQEIV DATA SEQUENCE ELIQNEGDVE KSKRAPTHQR FPFLEMKIPS LGSGLEQAHA MPSPRILKTH DATA SEQUENCE LPFHLLPPSL LEKNCKIIYV ARNPKDNMVS YYHFQRMNKA LPAPGTWEEY DATA SEQUENCE FETFLAGKVC WGSWHEHVKG WWEAKDKHRI LYLFYEDMKK NPKHEIQKLA DATA SEQUENCE EFIGKKLDDK VLDKIVHYTS FDVMKQNPMA NYSSIPAEIM DHSISPFMRK DATA SEQUENCE GAVGDWKKHF TVAQNERFDE DYKKKMXXTR LTFHFQF 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.293 176.300 -0.011 0.000 0.893 16 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 16 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 17 L N 1.227 122.444 121.223 -0.011 0.000 2.461 17 L HA 0.493 4.832 4.340 -0.001 0.000 0.272 17 L C 0.924 177.785 176.870 -0.016 0.000 1.197 17 L CA 0.068 54.903 54.840 -0.008 0.000 0.836 17 L CB 0.201 42.259 42.059 -0.002 0.000 1.105 17 L HN 0.817 nan 8.230 nan 0.000 0.477 18 S N 1.532 117.222 115.700 -0.017 0.000 2.601 18 S HA 0.756 5.226 4.470 -0.001 0.000 0.271 18 S C 0.020 174.594 174.600 -0.045 0.000 1.305 18 S CA 0.088 58.272 58.200 -0.026 0.000 1.022 18 S CB 1.254 64.442 63.200 -0.019 0.000 0.940 18 S HN 2.349 nan 8.310 nan 0.000 0.525 19 V N -0.501 119.374 119.914 -0.065 0.000 3.001 19 V HA 0.859 4.979 4.120 -0.001 0.000 0.314 19 V C -0.838 175.184 176.094 -0.119 0.000 1.099 19 V CA -0.832 61.402 62.300 -0.110 0.000 0.989 19 V CB 1.747 33.482 31.823 -0.147 0.000 1.040 19 V HN 0.991 nan 8.190 nan 0.000 0.434 20 N N 0.214 118.820 118.700 -0.156 0.000 2.732 20 N HA 0.511 5.250 4.740 -0.001 0.000 0.259 20 N C -1.783 173.602 175.510 -0.208 0.000 1.402 20 N CA -0.690 52.286 53.050 -0.124 0.000 0.829 20 N CB 1.712 40.176 38.487 -0.039 0.000 1.495 20 N HN 0.765 nan 8.380 nan 0.000 0.511 21 Y N 0.021 120.261 120.300 -0.099 0.000 2.402 21 Y HA 0.401 4.950 4.550 -0.001 0.000 0.333 21 Y C 0.215 176.018 175.900 -0.162 0.000 1.076 21 Y CA 0.105 58.129 58.100 -0.126 0.000 1.299 21 Y CB 0.874 39.273 38.460 -0.101 0.000 1.197 21 Y HN 0.138 nan 8.280 nan 0.000 0.517 22 V N 5.825 125.674 119.914 -0.108 0.000 2.483 22 V HA 0.340 4.459 4.120 -0.001 0.000 0.297 22 V C -0.567 175.298 176.094 -0.381 0.000 1.027 22 V CA -1.182 60.961 62.300 -0.262 0.000 0.855 22 V CB 1.076 32.695 31.823 -0.340 0.000 0.995 22 V HN 0.805 nan 8.190 nan 0.000 0.424 23 K N 5.023 125.206 120.400 -0.362 0.000 3.012 23 K HA -0.228 4.091 4.320 -0.001 0.000 0.259 23 K C 1.003 177.522 176.600 -0.134 0.000 0.989 23 K CA 1.047 57.143 56.287 -0.318 0.000 0.728 23 K CB -1.786 30.373 32.500 -0.569 0.000 1.260 23 K HN 1.891 nan 8.250 nan 0.000 0.480 24 G N -0.201 108.580 108.800 -0.031 0.000 2.195 24 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.246 24 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.246 24 G C 0.204 175.253 174.900 0.247 0.000 0.984 24 G CA 0.224 45.370 45.100 0.076 0.000 0.633 24 G HN 0.635 nan 8.290 nan 0.000 0.525 25 I N -1.366 119.283 120.570 0.131 0.000 2.569 25 I HA 0.776 4.945 4.170 -0.001 0.000 0.296 25 I C 0.422 176.397 176.117 -0.237 0.000 1.028 25 I CA -1.604 59.714 61.300 0.030 0.000 1.082 25 I CB 1.621 39.620 38.000 -0.001 0.000 1.264 25 I HN -0.061 nan 8.210 nan 0.000 0.429 26 L N 5.454 126.395 121.223 -0.471 0.000 2.490 26 L HA 0.240 4.580 4.340 -0.001 0.000 0.274 26 L C 0.048 176.618 176.870 -0.500 0.000 1.201 26 L CA 0.400 54.871 54.840 -0.616 0.000 0.869 26 L CB 0.243 41.953 42.059 -0.580 0.000 1.123 26 L HN 0.642 nan 8.230 nan 0.000 0.484 27 Q N 3.333 122.859 119.800 -0.457 0.000 2.418 27 Q HA 0.420 4.759 4.340 -0.001 0.000 0.282 27 Q C -2.492 173.327 176.000 -0.302 0.000 1.044 27 Q CA -2.110 53.399 55.803 -0.490 0.000 0.813 27 Q CB 2.108 30.597 28.738 -0.415 0.000 1.428 27 Q HN 0.234 nan 8.270 nan 0.000 0.402 28 P HA -0.061 nan 4.420 nan 0.000 0.264 28 P C 0.782 178.026 177.300 -0.093 0.000 1.179 28 P CA 1.140 64.169 63.100 -0.118 0.000 0.763 28 P CB 0.377 32.040 31.700 -0.061 0.000 0.806 29 T N 1.579 116.096 114.554 -0.062 0.000 2.685 29 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 29 T C 1.252 175.941 174.700 -0.018 0.000 1.034 29 T CA 1.935 64.012 62.100 -0.039 0.000 1.149 29 T CB -0.832 68.023 68.868 -0.023 0.000 0.860 29 T HN 0.370 nan 8.240 nan 0.000 0.449 30 D N 0.322 120.717 120.400 -0.010 0.000 2.224 30 D HA -0.044 4.596 4.640 -0.001 0.000 0.205 30 D C 2.198 178.512 176.300 0.023 0.000 0.965 30 D CA 1.365 55.371 54.000 0.010 0.000 0.852 30 D CB -0.336 40.471 40.800 0.012 0.000 0.947 30 D HN 0.413 nan 8.370 nan 0.000 0.494 31 T N 0.542 115.101 114.554 0.008 0.000 2.777 31 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 31 T C 2.290 177.052 174.700 0.103 0.000 1.040 31 T CA 0.703 62.831 62.100 0.046 0.000 1.141 31 T CB -0.373 68.492 68.868 -0.006 0.000 0.868 31 T HN 0.240 nan 8.240 nan 0.000 0.444 32 C N 1.968 121.287 119.300 0.032 0.000 2.401 32 C HA -0.108 4.351 4.460 -0.001 0.000 0.276 32 C C 2.505 177.556 174.990 0.102 0.000 1.233 32 C CA 0.490 59.532 59.018 0.039 0.000 1.753 32 C CB -1.007 26.720 27.740 -0.022 0.000 2.029 32 C HN 0.563 nan 8.230 nan 0.000 0.478 33 D N 0.837 121.282 120.400 0.075 0.000 2.219 33 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 33 D C 1.438 177.799 176.300 0.100 0.000 0.970 33 D CA 1.029 55.074 54.000 0.075 0.000 0.851 33 D CB -0.344 40.484 40.800 0.048 0.000 0.943 33 D HN 0.695 nan 8.370 nan 0.000 0.488 34 I N -3.626 117.019 120.570 0.124 0.000 3.816 34 I HA 0.218 4.388 4.170 -0.001 0.000 0.334 34 I C 1.620 177.831 176.117 0.156 0.000 1.551 34 I CA -0.763 60.605 61.300 0.113 0.000 1.153 34 I CB -0.102 37.942 38.000 0.073 0.000 1.197 34 I HN -0.078 nan 8.210 nan 0.000 0.439 35 W N 2.597 123.919 121.300 0.037 0.000 2.338 35 W HA -0.296 4.364 4.660 -0.001 0.000 0.304 35 W C 2.013 178.599 176.519 0.111 0.000 1.212 35 W CA 2.406 59.786 57.345 0.059 0.000 1.264 35 W CB -0.216 29.257 29.460 0.022 0.000 1.142 35 W HN 0.519 nan 8.180 nan 0.000 0.512 36 D N 0.784 121.174 120.400 -0.017 0.000 2.149 36 D HA -0.233 4.407 4.640 -0.001 0.000 0.198 36 D C 1.857 178.107 176.300 -0.083 0.000 0.990 36 D CA 2.062 56.023 54.000 -0.064 0.000 0.839 36 D CB -0.778 40.043 40.800 0.034 0.000 0.948 36 D HN 0.307 nan 8.370 nan 0.000 0.460 37 K N -0.581 119.782 120.400 -0.061 0.000 2.057 37 K HA 0.061 4.381 4.320 -0.001 0.000 0.206 37 K C 2.365 178.912 176.600 -0.087 0.000 1.050 37 K CA 0.967 57.223 56.287 -0.051 0.000 0.935 37 K CB -0.101 32.390 32.500 -0.015 0.000 0.715 37 K HN 0.435 nan 8.250 nan 0.000 0.439 38 I N 0.290 120.757 120.570 -0.171 0.000 2.163 38 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 38 I C 2.399 178.330 176.117 -0.311 0.000 1.081 38 I CA 1.117 62.277 61.300 -0.233 0.000 1.353 38 I CB -0.387 37.447 38.000 -0.276 0.000 1.054 38 I HN 0.413 nan 8.210 nan 0.000 0.407 39 W N 2.533 123.342 121.300 -0.819 0.000 2.305 39 W HA -0.249 4.411 4.660 -0.000 0.000 0.308 39 W C 1.433 177.801 176.519 -0.253 0.000 1.226 39 W CA 1.586 58.562 57.345 -0.616 0.000 1.253 39 W CB -0.267 28.780 29.460 -0.688 0.000 1.146 39 W HN 0.217 nan 8.180 nan 0.000 0.507 40 N N 0.807 119.412 118.700 -0.157 0.000 2.362 40 N HA -0.061 4.679 4.740 -0.001 0.000 0.211 40 N C -0.078 175.355 175.510 -0.129 0.000 1.170 40 N CA -0.018 52.934 53.050 -0.163 0.000 0.828 40 N CB -0.686 37.762 38.487 -0.066 0.000 1.034 40 N HN -0.046 nan 8.380 nan 0.000 0.475 41 F N 2.373 122.180 119.950 -0.239 0.000 2.629 41 F HA -0.074 4.452 4.527 -0.001 0.000 0.369 41 F C 0.785 176.484 175.800 -0.167 0.000 1.125 41 F CA -0.072 57.819 58.000 -0.182 0.000 1.330 41 F CB 0.596 39.506 39.000 -0.150 0.000 1.071 41 F HN -0.016 nan 8.300 nan 0.000 0.595 42 Q N 5.353 124.529 119.800 -1.039 0.000 2.368 42 Q HA 0.593 4.932 4.340 -0.001 0.000 0.256 42 Q C -0.907 174.386 176.000 -1.179 0.000 0.980 42 Q CA -0.523 54.774 55.803 -0.843 0.000 0.887 42 Q CB 1.124 29.579 28.738 -0.471 0.000 1.221 42 Q HN 0.836 nan 8.270 nan 0.000 0.458 43 A N 4.229 126.628 122.820 -0.702 0.000 2.287 43 A HA 0.607 4.926 4.320 -0.001 0.000 0.273 43 A C -0.628 176.843 177.584 -0.188 0.000 1.091 43 A CA -0.467 51.366 52.037 -0.340 0.000 0.817 43 A CB 0.641 19.613 19.000 -0.045 0.000 1.069 43 A HN 0.755 nan 8.150 nan 0.000 0.492 44 K N 0.945 121.305 120.400 -0.068 0.000 2.203 44 K HA 0.402 4.722 4.320 -0.001 0.000 0.251 44 K C -2.182 174.414 176.600 -0.006 0.000 0.944 44 K CA -1.774 54.490 56.287 -0.037 0.000 0.829 44 K CB 1.568 34.060 32.500 -0.013 0.000 1.125 44 K HN 0.264 nan 8.250 nan 0.000 0.430 45 P HA -0.211 nan 4.420 nan 0.000 0.218 45 P C 0.363 177.664 177.300 0.002 0.000 1.148 45 P CA 1.358 64.456 63.100 -0.003 0.000 0.822 45 P CB 0.128 31.822 31.700 -0.011 0.000 0.784 46 D N -2.132 118.270 120.400 0.003 0.000 2.328 46 D HA -0.019 4.621 4.640 -0.001 0.000 0.221 46 D C -0.175 176.138 176.300 0.022 0.000 1.072 46 D CA -0.036 53.965 54.000 0.002 0.000 0.850 46 D CB -0.789 40.009 40.800 -0.003 0.000 0.922 46 D HN 0.024 nan 8.370 nan 0.000 0.516 47 D N 0.880 121.308 120.400 0.046 0.000 2.443 47 D HA 0.157 4.797 4.640 -0.001 0.000 0.239 47 D C 0.242 176.585 176.300 0.072 0.000 1.136 47 D CA 0.152 54.201 54.000 0.082 0.000 0.879 47 D CB 1.270 42.150 40.800 0.132 0.000 1.195 47 D HN 0.204 nan 8.370 nan 0.000 0.443 48 L N 2.343 123.612 121.223 0.075 0.000 2.307 48 L HA 0.406 4.746 4.340 -0.001 0.000 0.284 48 L C -0.436 176.478 176.870 0.074 0.000 1.023 48 L CA -1.059 53.821 54.840 0.066 0.000 0.810 48 L CB 1.464 43.548 42.059 0.043 0.000 1.231 48 L HN 0.116 nan 8.230 nan 0.000 0.423 49 L N 4.729 126.002 121.223 0.083 0.000 2.333 49 L HA 0.567 4.906 4.340 -0.001 0.000 0.280 49 L C -0.700 176.164 176.870 -0.010 0.000 1.004 49 L CA 0.004 54.877 54.840 0.055 0.000 0.820 49 L CB 1.461 43.587 42.059 0.112 0.000 1.247 49 L HN 0.385 nan 8.230 nan 0.000 0.416 50 I N 4.129 124.643 120.570 -0.093 0.000 2.312 50 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 50 I C 0.022 176.000 176.117 -0.233 0.000 1.008 50 I CA -0.001 61.187 61.300 -0.186 0.000 1.226 50 I CB 1.518 39.370 38.000 -0.246 0.000 1.371 50 I HN 0.643 nan 8.210 nan 0.000 0.468 51 S N 4.882 120.392 115.700 -0.318 0.000 2.519 51 S HA 0.824 5.294 4.470 -0.001 0.000 0.309 51 S C -0.519 173.719 174.600 -0.604 0.000 1.100 51 S CA -0.352 57.612 58.200 -0.393 0.000 1.059 51 S CB 0.962 63.794 63.200 -0.613 0.000 1.008 51 S HN 0.719 nan 8.310 nan 0.000 0.478 52 T N 2.135 116.453 114.554 -0.394 0.000 2.932 52 T HA 0.414 4.764 4.350 -0.001 0.000 0.318 52 T C -1.117 173.456 174.700 -0.211 0.000 1.265 52 T CA -0.659 61.149 62.100 -0.487 0.000 1.036 52 T CB 0.522 69.177 68.868 -0.355 0.000 1.209 52 T HN 0.532 nan 8.240 nan 0.000 0.484 53 Y N 2.914 122.898 120.300 -0.526 0.000 2.578 53 Y HA 0.358 4.907 4.550 -0.001 0.000 0.339 53 Y C -2.339 173.122 175.900 -0.733 0.000 1.231 53 Y CA -1.165 56.491 58.100 -0.740 0.000 1.461 53 Y CB 0.420 38.614 38.460 -0.442 0.000 1.323 53 Y HN 0.465 nan 8.280 nan 0.000 0.590 54 P HA -0.058 nan 4.420 nan 0.000 0.264 54 P C -0.678 176.039 177.300 -0.972 0.000 1.183 54 P CA 0.826 62.920 63.100 -1.676 0.000 0.763 54 P CB 0.377 30.957 31.700 -1.867 0.000 0.807 55 K N 0.923 120.866 120.400 -0.762 0.000 3.512 55 K HA -0.202 4.118 4.320 -0.001 0.000 0.309 55 K C 0.975 177.397 176.600 -0.295 0.000 1.350 55 K CA 1.387 57.360 56.287 -0.523 0.000 0.960 55 K CB -2.712 29.506 32.500 -0.470 0.000 1.290 55 K HN 0.564 nan 8.250 nan 0.000 0.454 56 A N 0.457 123.142 122.820 -0.225 0.000 2.167 56 A HA 0.431 4.750 4.320 -0.001 0.000 0.214 56 A C 1.405 179.013 177.584 0.040 0.000 1.151 56 A CA 1.647 53.625 52.037 -0.098 0.000 0.735 56 A CB 0.062 19.004 19.000 -0.096 0.000 0.802 56 A HN 1.136 nan 8.150 nan 0.000 0.467 57 G N -2.154 106.685 108.800 0.066 0.000 2.188 57 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.112 57 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.112 57 G C 0.555 175.538 174.900 0.139 0.000 1.048 57 G CA 0.441 45.735 45.100 0.323 0.000 0.720 57 G HN 0.256 nan 8.290 nan 0.000 0.487 58 T N 0.432 114.991 114.554 0.009 0.000 2.674 58 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 58 T C 2.551 177.255 174.700 0.007 0.000 1.039 58 T CA 2.296 64.354 62.100 -0.070 0.000 1.150 58 T CB -0.344 68.451 68.868 -0.122 0.000 0.864 58 T HN 0.369 nan 8.240 nan 0.000 0.427 59 T N 0.616 115.264 114.554 0.156 0.000 2.821 59 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 59 T C 1.490 176.345 174.700 0.257 0.000 1.046 59 T CA 0.914 63.155 62.100 0.236 0.000 1.139 59 T CB -0.353 68.770 68.868 0.426 0.000 0.871 59 T HN 0.438 nan 8.240 nan 0.000 0.454 60 W N 2.389 123.734 121.300 0.075 0.000 2.333 60 W HA -0.151 4.508 4.660 -0.002 0.000 0.316 60 W C 2.238 178.739 176.519 -0.030 0.000 1.215 60 W CA 1.413 58.784 57.345 0.043 0.000 1.278 60 W CB -1.229 28.263 29.460 0.053 0.000 1.154 60 W HN 0.175 nan 8.180 nan 0.000 0.486 61 T N 0.867 115.425 114.554 0.008 0.000 2.746 61 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 61 T C 1.768 176.348 174.700 -0.200 0.000 1.039 61 T CA 1.996 63.972 62.100 -0.208 0.000 1.142 61 T CB -0.378 68.343 68.868 -0.245 0.000 0.866 61 T HN 0.266 nan 8.240 nan 0.000 0.444 62 Q N 0.432 120.081 119.800 -0.252 0.000 2.061 62 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 62 Q C 2.448 178.249 176.000 -0.332 0.000 0.984 62 Q CA 1.559 57.030 55.803 -0.552 0.000 0.846 62 Q CB -0.163 28.050 28.738 -0.874 0.000 0.902 62 Q HN 0.418 nan 8.270 nan 0.000 0.421 63 E N 0.844 121.013 120.200 -0.052 0.000 2.051 63 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 63 E C 1.698 178.347 176.600 0.082 0.000 0.991 63 E CA 1.081 57.546 56.400 0.108 0.000 0.799 63 E CB -0.154 29.657 29.700 0.185 0.000 0.748 63 E HN 0.319 nan 8.360 nan 0.000 0.449 64 I N -0.517 120.078 120.570 0.042 0.000 2.127 64 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 64 I C 2.233 178.343 176.117 -0.011 0.000 1.075 64 I CA 0.955 62.261 61.300 0.010 0.000 1.334 64 I CB -0.323 37.628 38.000 -0.083 0.000 1.040 64 I HN 0.047 nan 8.210 nan 0.000 0.405 65 V N 0.628 120.506 119.914 -0.059 0.000 2.343 65 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 65 V C 2.483 178.585 176.094 0.012 0.000 1.051 65 V CA 2.179 64.453 62.300 -0.044 0.000 1.036 65 V CB -0.630 31.136 31.823 -0.095 0.000 0.654 65 V HN 0.484 nan 8.190 nan 0.000 0.451 66 E N -0.057 120.175 120.200 0.054 0.000 2.077 66 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 66 E C 2.236 178.887 176.600 0.083 0.000 0.989 66 E CA 1.263 57.749 56.400 0.142 0.000 0.800 66 E CB -0.126 29.771 29.700 0.329 0.000 0.746 66 E HN 0.557 nan 8.360 nan 0.000 0.452 67 L N 0.573 121.837 121.223 0.068 0.000 2.083 67 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 67 L C 2.444 179.333 176.870 0.030 0.000 1.083 67 L CA 0.768 55.633 54.840 0.041 0.000 0.752 67 L CB -0.281 41.809 42.059 0.050 0.000 0.899 67 L HN 0.274 nan 8.230 nan 0.000 0.433 68 I N -0.505 120.082 120.570 0.029 0.000 2.202 68 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 68 I C 2.720 178.848 176.117 0.018 0.000 1.091 68 I CA 1.408 62.720 61.300 0.021 0.000 1.368 68 I CB -0.280 37.729 38.000 0.015 0.000 1.058 68 I HN 0.365 nan 8.210 nan 0.000 0.410 69 Q N 1.609 121.423 119.800 0.023 0.000 2.124 69 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 69 Q C 1.445 177.454 176.000 0.016 0.000 0.977 69 Q CA 2.094 57.909 55.803 0.020 0.000 0.850 69 Q CB -0.108 28.650 28.738 0.033 0.000 0.901 69 Q HN 0.612 nan 8.270 nan 0.000 0.429 70 N N -0.286 118.425 118.700 0.018 0.000 2.322 70 N HA -0.027 4.712 4.740 -0.001 0.000 0.194 70 N C -0.945 174.564 175.510 -0.001 0.000 1.126 70 N CA 0.645 53.699 53.050 0.005 0.000 0.845 70 N CB 0.173 38.661 38.487 0.001 0.000 0.976 70 N HN 0.278 nan 8.380 nan 0.000 0.475 71 E N -1.080 119.123 120.200 0.004 0.000 2.389 71 E HA -0.188 4.161 4.350 -0.001 0.000 0.243 71 E C 0.455 177.055 176.600 0.001 0.000 1.154 71 E CA 0.369 56.772 56.400 0.005 0.000 0.723 71 E CB -1.818 27.884 29.700 0.002 0.000 1.261 71 E HN 0.666 nan 8.360 nan 0.000 0.390 72 G N 0.703 109.502 108.800 -0.003 0.000 2.141 72 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.231 72 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.231 72 G C -0.154 174.708 174.900 -0.065 0.000 0.984 72 G CA 0.020 45.110 45.100 -0.017 0.000 0.660 72 G HN 0.391 nan 8.290 nan 0.000 0.525 73 D N 0.989 121.355 120.400 -0.057 0.000 2.455 73 D HA 0.390 5.029 4.640 -0.001 0.000 0.234 73 D C 1.692 177.924 176.300 -0.114 0.000 1.224 73 D CA 0.119 54.074 54.000 -0.075 0.000 0.999 73 D CB 0.630 41.401 40.800 -0.047 0.000 1.072 73 D HN 0.079 nan 8.370 nan 0.000 0.514 74 V N 2.951 122.746 119.914 -0.199 0.000 2.427 74 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 74 V C 2.384 178.373 176.094 -0.175 0.000 1.051 74 V CA 1.514 63.639 62.300 -0.291 0.000 1.048 74 V CB -0.250 31.169 31.823 -0.674 0.000 0.666 74 V HN 0.426 nan 8.190 nan 0.000 0.456 75 E N -0.285 119.837 120.200 -0.130 0.000 2.038 75 E HA -0.313 4.036 4.350 -0.001 0.000 0.195 75 E C 2.214 178.771 176.600 -0.073 0.000 1.000 75 E CA 1.553 57.903 56.400 -0.083 0.000 0.803 75 E CB -0.462 29.201 29.700 -0.062 0.000 0.750 75 E HN 0.758 nan 8.360 nan 0.000 0.448 76 K N 0.465 120.822 120.400 -0.070 0.000 2.103 76 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 76 K C 2.328 178.884 176.600 -0.073 0.000 1.048 76 K CA 1.619 57.867 56.287 -0.065 0.000 0.930 76 K CB -0.254 32.214 32.500 -0.053 0.000 0.716 76 K HN 0.119 nan 8.250 nan 0.000 0.444 77 S N 0.519 116.179 115.700 -0.066 0.000 2.515 77 S HA 0.014 4.484 4.470 -0.001 0.000 0.231 77 S C 0.993 175.553 174.600 -0.068 0.000 0.987 77 S CA 0.720 58.888 58.200 -0.053 0.000 0.936 77 S CB 0.053 63.248 63.200 -0.008 0.000 0.766 77 S HN 0.298 nan 8.310 nan 0.000 0.528 78 K N 1.230 121.587 120.400 -0.072 0.000 2.417 78 K HA 0.093 4.413 4.320 -0.001 0.000 0.196 78 K C 1.917 178.469 176.600 -0.081 0.000 1.023 78 K CA -0.122 56.124 56.287 -0.068 0.000 1.122 78 K CB 0.139 32.609 32.500 -0.051 0.000 0.850 78 K HN 0.419 nan 8.250 nan 0.000 0.521 79 R N 0.546 120.989 120.500 -0.096 0.000 2.120 79 R HA 0.002 4.342 4.340 -0.001 0.000 0.234 79 R C 0.523 176.752 176.300 -0.119 0.000 1.123 79 R CA 1.056 57.097 56.100 -0.099 0.000 0.975 79 R CB -0.036 30.202 30.300 -0.103 0.000 0.866 79 R HN -0.006 nan 8.270 nan 0.000 0.446 80 A N 0.643 123.370 122.820 -0.155 0.000 2.601 80 A HA 0.525 4.845 4.320 -0.001 0.000 0.291 80 A C -2.870 174.579 177.584 -0.225 0.000 1.075 80 A CA -1.804 50.121 52.037 -0.188 0.000 0.671 80 A CB 1.635 20.502 19.000 -0.221 0.000 1.277 80 A HN 0.047 nan 8.150 nan 0.000 0.417 81 P HA 0.196 nan 4.420 nan 0.000 0.272 81 P C 0.848 177.950 177.300 -0.330 0.000 1.230 81 P CA 0.288 63.230 63.100 -0.264 0.000 0.788 81 P CB 0.302 31.865 31.700 -0.228 0.000 0.949 82 T N 0.700 115.112 114.554 -0.236 0.000 2.594 82 T HA -0.262 4.087 4.350 -0.001 0.000 0.266 82 T C 1.655 176.339 174.700 -0.026 0.000 1.070 82 T CA 2.296 64.368 62.100 -0.047 0.000 1.166 82 T CB -1.368 67.474 68.868 -0.043 0.000 0.862 82 T HN 0.660 nan 8.240 nan 0.000 0.436 83 H N 1.089 120.054 119.070 -0.174 0.000 2.489 83 H HA 0.019 4.575 4.556 -0.000 0.000 0.293 83 H C 1.815 177.148 175.328 0.008 0.000 1.066 83 H CA 1.321 57.382 56.048 0.021 0.000 1.305 83 H CB -0.384 29.420 29.762 0.069 0.000 1.386 83 H HN 0.486 nan 8.280 nan 0.000 0.551 84 Q N 0.372 119.820 119.800 -0.585 0.000 2.297 84 Q HA 0.118 4.457 4.340 -0.001 0.000 0.203 84 Q C 2.363 178.169 176.000 -0.324 0.000 0.931 84 Q CA 0.021 55.573 55.803 -0.418 0.000 0.885 84 Q CB 0.442 28.892 28.738 -0.481 0.000 0.991 84 Q HN 0.439 nan 8.270 nan 0.000 0.498 85 R N -0.329 119.884 120.500 -0.478 0.000 2.115 85 R HA 0.011 4.350 4.340 -0.001 0.000 0.226 85 R C -0.213 175.660 176.300 -0.711 0.000 1.100 85 R CA 0.693 56.352 56.100 -0.736 0.000 0.980 85 R CB 0.327 29.849 30.300 -1.297 0.000 0.875 85 R HN 0.027 nan 8.270 nan 0.000 0.445 86 F N 0.859 120.794 119.950 -0.025 0.000 2.500 86 F HA 0.359 4.885 4.527 -0.002 0.000 0.349 86 F C -2.301 173.530 175.800 0.052 0.000 1.127 86 F CA -3.642 54.363 58.000 0.009 0.000 0.998 86 F CB 1.329 40.328 39.000 -0.003 0.000 1.237 86 F HN -0.317 nan 8.300 nan 0.000 0.439 87 P HA -0.045 nan 4.420 nan 0.000 0.266 87 P C -0.363 177.071 177.300 0.223 0.000 1.215 87 P CA 0.292 63.501 63.100 0.181 0.000 0.763 87 P CB 0.152 31.927 31.700 0.124 0.000 0.806 88 F N 4.997 124.986 119.950 0.064 0.000 2.462 88 F HA 0.126 4.652 4.527 -0.001 0.000 0.354 88 F C 1.128 176.936 175.800 0.013 0.000 1.192 88 F CA -0.807 57.209 58.000 0.028 0.000 1.173 88 F CB 0.154 39.206 39.000 0.087 0.000 1.402 88 F HN 0.211 nan 8.300 nan 0.000 0.595 89 L N 3.631 124.968 121.223 0.190 0.000 2.010 89 L HA -0.287 4.052 4.340 -0.001 0.000 0.219 89 L C 2.559 179.404 176.870 -0.042 0.000 1.077 89 L CA 1.879 56.682 54.840 -0.061 0.000 0.773 89 L CB -0.479 41.436 42.059 -0.240 0.000 0.892 89 L HN 0.615 nan 8.230 nan 0.000 0.436 90 E N -0.479 119.732 120.200 0.018 0.000 2.478 90 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 90 E C 1.067 177.592 176.600 -0.124 0.000 1.045 90 E CA -0.017 56.416 56.400 0.054 0.000 0.868 90 E CB 0.023 29.914 29.700 0.318 0.000 0.885 90 E HN 0.285 nan 8.360 nan 0.000 0.505 91 M N 2.134 121.462 119.600 -0.453 0.000 2.188 91 M HA 0.166 4.645 4.480 -0.001 0.000 0.354 91 M C -0.806 175.401 176.300 -0.154 0.000 1.342 91 M CA 0.464 55.471 55.300 -0.488 0.000 1.117 91 M CB 0.400 32.449 32.600 -0.917 0.000 1.670 91 M HN -0.115 nan 8.290 nan 0.000 0.466 92 K N 6.976 127.334 120.400 -0.070 0.000 2.705 92 K HA 0.509 4.828 4.320 -0.001 0.000 0.238 92 K C -1.964 174.643 176.600 0.012 0.000 0.996 92 K CA -0.289 55.994 56.287 -0.007 0.000 1.007 92 K CB 0.951 33.457 32.500 0.010 0.000 1.206 92 K HN 0.765 nan 8.250 nan 0.000 0.488 93 I N 4.425 125.015 120.570 0.032 0.000 2.533 93 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 93 I C -2.306 173.839 176.117 0.046 0.000 1.056 93 I CA -2.719 58.606 61.300 0.042 0.000 1.057 93 I CB 2.115 40.154 38.000 0.064 0.000 1.240 93 I HN 0.361 nan 8.210 nan 0.000 0.423 94 P HA -0.065 nan 4.420 nan 0.000 0.261 94 P C 0.601 177.926 177.300 0.043 0.000 1.173 94 P CA 0.771 63.893 63.100 0.037 0.000 0.760 94 P CB 0.525 32.242 31.700 0.028 0.000 0.783 95 S N 1.412 117.139 115.700 0.046 0.000 2.596 95 S HA -0.208 4.262 4.470 -0.001 0.000 0.260 95 S C 0.589 175.231 174.600 0.070 0.000 1.282 95 S CA 1.317 59.548 58.200 0.052 0.000 1.357 95 S CB -2.377 60.850 63.200 0.045 0.000 1.674 95 S HN 0.360 nan 8.310 nan 0.000 0.641 96 L N 1.467 122.737 121.223 0.079 0.000 2.701 96 L HA 0.568 4.907 4.340 -0.001 0.000 0.238 96 L C 1.782 178.720 176.870 0.114 0.000 1.106 96 L CA 0.250 55.159 54.840 0.114 0.000 0.898 96 L CB 0.142 42.273 42.059 0.120 0.000 1.188 96 L HN 0.906 nan 8.230 nan 0.000 0.508 97 G N 1.009 109.857 108.800 0.081 0.000 2.598 97 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.244 97 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.244 97 G C -0.191 174.749 174.900 0.066 0.000 1.302 97 G CA -0.031 45.112 45.100 0.071 0.000 0.903 97 G HN 0.271 nan 8.290 nan 0.000 0.575 98 S N 0.043 115.782 115.700 0.065 0.000 2.456 98 S HA 0.619 5.089 4.470 -0.001 0.000 0.316 98 S C 1.533 176.173 174.600 0.066 0.000 1.089 98 S CA 0.504 58.736 58.200 0.053 0.000 1.101 98 S CB 1.136 64.369 63.200 0.055 0.000 0.995 98 S HN 2.116 nan 8.310 nan 0.000 0.468 99 G N 3.833 112.662 108.800 0.049 0.000 2.422 99 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 99 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 99 G C 1.191 176.127 174.900 0.060 0.000 1.146 99 G CA 0.916 46.063 45.100 0.078 0.000 0.769 99 G HN 0.692 nan 8.290 nan 0.000 0.547 100 L N 0.553 121.795 121.223 0.032 0.000 2.013 100 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 100 L C 2.557 179.511 176.870 0.140 0.000 1.073 100 L CA 1.982 56.854 54.840 0.053 0.000 0.753 100 L CB -0.302 41.781 42.059 0.040 0.000 0.890 100 L HN 0.109 nan 8.230 nan 0.000 0.432 101 E N -0.801 119.478 120.200 0.132 0.000 2.216 101 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 101 E C 2.166 178.864 176.600 0.163 0.000 0.988 101 E CA 0.650 57.161 56.400 0.184 0.000 0.834 101 E CB -0.114 29.673 29.700 0.146 0.000 0.772 101 E HN 0.651 nan 8.360 nan 0.000 0.479 102 Q N 0.264 120.137 119.800 0.122 0.000 2.061 102 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 102 Q C 2.109 178.183 176.000 0.124 0.000 0.984 102 Q CA 1.759 57.621 55.803 0.100 0.000 0.846 102 Q CB -0.152 28.640 28.738 0.091 0.000 0.902 102 Q HN 0.227 nan 8.270 nan 0.000 0.421 103 A N 0.003 122.924 122.820 0.168 0.000 1.898 103 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 103 A C 1.748 179.500 177.584 0.279 0.000 1.181 103 A CA 1.507 53.681 52.037 0.229 0.000 0.620 103 A CB -0.899 18.274 19.000 0.288 0.000 0.819 103 A HN 0.524 nan 8.150 nan 0.000 0.442 104 H N -0.364 118.802 119.070 0.159 0.000 2.289 104 H HA -0.189 4.367 4.556 -0.001 0.000 0.294 104 H C 2.147 177.509 175.328 0.058 0.000 1.095 104 H CA 1.305 57.414 56.048 0.102 0.000 1.256 104 H CB 0.018 29.829 29.762 0.082 0.000 1.359 104 H HN 0.469 nan 8.280 nan 0.000 0.487 105 A N 0.787 123.646 122.820 0.065 0.000 2.168 105 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 105 A C 1.367 178.950 177.584 -0.001 0.000 1.152 105 A CA 0.221 52.230 52.037 -0.047 0.000 0.716 105 A CB -0.309 18.666 19.000 -0.042 0.000 0.794 105 A HN 0.454 nan 8.150 nan 0.000 0.465 106 M N 2.040 121.670 119.600 0.050 0.000 2.120 106 M HA 0.298 4.778 4.480 -0.001 0.000 0.354 106 M C -2.467 173.856 176.300 0.038 0.000 1.287 106 M CA -2.376 52.949 55.300 0.040 0.000 1.103 106 M CB 1.306 33.943 32.600 0.062 0.000 1.623 106 M HN -0.020 nan 8.290 nan 0.000 0.471 107 P HA 0.196 nan 4.420 nan 0.000 0.276 107 P C -0.943 176.370 177.300 0.021 0.000 1.244 107 P CA -0.368 62.739 63.100 0.013 0.000 0.801 107 P CB 0.607 32.306 31.700 -0.002 0.000 1.006 108 S N 1.956 117.668 115.700 0.020 0.000 2.566 108 S HA 0.206 4.676 4.470 -0.001 0.000 0.280 108 S C -1.890 172.719 174.600 0.015 0.000 1.343 108 S CA -0.361 57.853 58.200 0.023 0.000 1.036 108 S CB -1.100 62.109 63.200 0.015 0.000 0.866 108 S HN 0.458 nan 8.310 nan 0.000 0.526 109 P HA 0.382 nan 4.420 nan 0.000 0.293 109 P C -0.835 176.499 177.300 0.057 0.000 1.300 109 P CA -0.511 62.609 63.100 0.034 0.000 0.792 109 P CB 0.583 32.300 31.700 0.028 0.000 0.925 110 R N 2.746 123.292 120.500 0.077 0.000 2.368 110 R HA 0.598 4.937 4.340 -0.001 0.000 0.302 110 R C -0.144 176.239 176.300 0.137 0.000 1.002 110 R CA -0.728 55.439 56.100 0.112 0.000 0.929 110 R CB 1.190 31.571 30.300 0.136 0.000 1.073 110 R HN 0.472 nan 8.270 nan 0.000 0.464 111 I N 4.850 125.539 120.570 0.199 0.000 2.390 111 I HA 0.263 4.433 4.170 -0.001 0.000 0.283 111 I C -0.367 175.884 176.117 0.223 0.000 1.016 111 I CA -0.414 61.013 61.300 0.212 0.000 1.151 111 I CB 0.966 39.130 38.000 0.274 0.000 1.293 111 I HN 0.318 nan 8.210 nan 0.000 0.458 112 L N 6.090 127.381 121.223 0.113 0.000 2.352 112 L HA 0.588 4.927 4.340 -0.001 0.000 0.269 112 L C -0.091 176.776 176.870 -0.005 0.000 1.034 112 L CA -0.757 54.130 54.840 0.079 0.000 0.806 112 L CB 1.654 43.746 42.059 0.056 0.000 1.244 112 L HN 0.501 nan 8.230 nan 0.000 0.447 113 K N 0.680 121.071 120.400 -0.015 0.000 2.378 113 K HA 0.631 4.950 4.320 -0.001 0.000 0.252 113 K C -1.325 175.230 176.600 -0.074 0.000 0.931 113 K CA -0.302 55.906 56.287 -0.132 0.000 0.794 113 K CB 2.287 34.640 32.500 -0.245 0.000 1.181 113 K HN 0.620 nan 8.250 nan 0.000 0.425 114 T N 1.238 115.702 114.554 -0.151 0.000 2.868 114 T HA 0.344 4.694 4.350 -0.001 0.000 0.306 114 T C -0.623 173.970 174.700 -0.180 0.000 1.224 114 T CA -0.564 61.527 62.100 -0.015 0.000 1.012 114 T CB 0.949 69.917 68.868 0.167 0.000 1.221 114 T HN 0.715 nan 8.240 nan 0.000 0.499 115 H N 2.593 121.690 119.070 0.045 0.000 2.672 115 H HA 0.383 4.938 4.556 -0.001 0.000 0.277 115 H C 0.351 175.924 175.328 0.408 0.000 1.074 115 H CA -0.130 55.802 56.048 -0.195 0.000 1.173 115 H CB 0.096 29.097 29.762 -1.269 0.000 1.558 115 H HN 0.331 nan 8.280 nan 0.000 0.539 116 L N 4.091 125.725 121.223 0.684 0.000 2.499 116 L HA 0.080 4.419 4.340 -0.001 0.000 0.273 116 L C -1.732 175.558 176.870 0.700 0.000 1.195 116 L CA -1.541 53.750 54.840 0.752 0.000 0.882 116 L CB 0.249 42.662 42.059 0.590 0.000 1.133 116 L HN -0.053 nan 8.230 nan 0.000 0.483 117 P HA -0.118 nan 4.420 nan 0.000 0.270 117 P C 0.490 177.793 177.300 0.004 0.000 1.223 117 P CA -0.097 63.091 63.100 0.147 0.000 0.785 117 P CB 0.542 32.346 31.700 0.174 0.000 0.923 118 F N 2.448 122.103 119.950 -0.491 0.000 2.171 118 F HA -0.238 4.289 4.527 -0.001 0.000 0.300 118 F C 2.427 178.025 175.800 -0.337 0.000 1.090 118 F CA 1.997 59.457 58.000 -0.900 0.000 1.293 118 F CB -0.925 37.219 39.000 -1.427 0.000 1.013 118 F HN 0.503 nan 8.300 nan 0.000 0.486 119 H N -1.396 117.582 119.070 -0.154 0.000 2.518 119 H HA -0.018 4.537 4.556 -0.001 0.000 0.289 119 H C 1.421 176.794 175.328 0.075 0.000 1.051 119 H CA 1.680 57.688 56.048 -0.067 0.000 1.280 119 H CB -0.714 29.065 29.762 0.028 0.000 1.380 119 H HN 0.389 nan 8.280 nan 0.000 0.566 120 L N 0.449 121.525 121.223 -0.244 0.000 2.667 120 L HA 0.208 4.547 4.340 -0.001 0.000 0.232 120 L C 0.053 177.198 176.870 0.458 0.000 1.138 120 L CA -0.560 54.415 54.840 0.225 0.000 0.921 120 L CB 0.281 42.397 42.059 0.093 0.000 1.180 120 L HN 0.204 nan 8.230 nan 0.000 0.487 121 L N 2.424 123.690 121.223 0.071 0.000 2.462 121 L HA 0.225 4.565 4.340 -0.001 0.000 0.272 121 L C -2.056 174.697 176.870 -0.195 0.000 1.166 121 L CA -1.233 53.587 54.840 -0.033 0.000 0.880 121 L CB 0.120 41.986 42.059 -0.321 0.000 1.142 121 L HN -0.189 nan 8.230 nan 0.000 0.473 122 P HA 0.015 nan 4.420 nan 0.000 0.260 122 P C -2.030 174.947 177.300 -0.538 0.000 1.185 122 P CA -0.732 62.044 63.100 -0.540 0.000 0.763 122 P CB 0.091 31.681 31.700 -0.184 0.000 0.776 123 P HA -0.195 nan 4.420 nan 0.000 0.219 123 P C 1.595 178.733 177.300 -0.271 0.000 1.146 123 P CA 1.295 64.106 63.100 -0.481 0.000 0.808 123 P CB 0.039 31.452 31.700 -0.478 0.000 0.779 124 S N -0.355 115.187 115.700 -0.263 0.000 2.387 124 S HA -0.141 4.329 4.470 -0.001 0.000 0.230 124 S C 1.907 176.463 174.600 -0.073 0.000 1.035 124 S CA 0.951 59.053 58.200 -0.164 0.000 1.014 124 S CB -1.004 62.068 63.200 -0.214 0.000 0.836 124 S HN 0.052 nan 8.310 nan 0.000 0.466 125 L N 0.615 121.828 121.223 -0.017 0.000 2.191 125 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 125 L C 2.211 179.117 176.870 0.059 0.000 1.103 125 L CA 0.943 55.825 54.840 0.070 0.000 0.769 125 L CB -0.357 41.781 42.059 0.131 0.000 0.908 125 L HN 0.360 nan 8.230 nan 0.000 0.438 126 L N -1.339 119.887 121.223 0.004 0.000 2.168 126 L HA -0.053 4.287 4.340 -0.001 0.000 0.203 126 L C 2.368 179.279 176.870 0.069 0.000 1.078 126 L CA 0.622 55.496 54.840 0.056 0.000 0.780 126 L CB -0.378 41.675 42.059 -0.010 0.000 0.939 126 L HN 0.162 nan 8.230 nan 0.000 0.451 127 E N 0.532 120.736 120.200 0.007 0.000 2.085 127 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 127 E C 1.692 178.297 176.600 0.009 0.000 0.994 127 E CA 1.018 57.419 56.400 0.001 0.000 0.801 127 E CB 0.120 29.795 29.700 -0.042 0.000 0.743 127 E HN 0.227 nan 8.360 nan 0.000 0.453 128 K N 0.606 121.007 120.400 0.002 0.000 2.487 128 K HA -0.016 4.303 4.320 -0.001 0.000 0.192 128 K C 0.334 176.953 176.600 0.032 0.000 1.027 128 K CA 0.150 56.440 56.287 0.005 0.000 1.054 128 K CB -0.092 32.400 32.500 -0.013 0.000 0.824 128 K HN 0.065 nan 8.250 nan 0.000 0.510 129 N N 0.689 119.427 118.700 0.063 0.000 2.721 129 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 129 N C -0.869 174.693 175.510 0.087 0.000 1.072 129 N CA 0.361 53.466 53.050 0.091 0.000 0.710 129 N CB -1.946 36.580 38.487 0.066 0.000 0.993 129 N HN 0.177 nan 8.380 nan 0.000 0.547 130 C N 0.768 120.126 119.300 0.097 0.000 2.679 130 C HA 0.112 4.572 4.460 -0.001 0.000 0.417 130 C C 1.199 176.265 174.990 0.126 0.000 1.302 130 C CA -0.456 58.618 59.018 0.093 0.000 1.973 130 C CB 0.178 27.988 27.740 0.117 0.000 2.715 130 C HN 0.321 nan 8.230 nan 0.000 0.628 131 K N 2.405 122.845 120.400 0.068 0.000 2.379 131 K HA 0.382 4.701 4.320 -0.001 0.000 0.284 131 K C -0.560 176.204 176.600 0.274 0.000 1.044 131 K CA 0.582 56.931 56.287 0.102 0.000 0.974 131 K CB 0.299 32.648 32.500 -0.250 0.000 0.962 131 K HN 0.510 nan 8.250 nan 0.000 0.474 132 I N 4.385 125.213 120.570 0.430 0.000 2.433 132 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 132 I C -0.451 175.804 176.117 0.230 0.000 1.001 132 I CA -1.038 60.443 61.300 0.303 0.000 1.119 132 I CB 1.514 39.712 38.000 0.331 0.000 1.289 132 I HN 0.356 nan 8.210 nan 0.000 0.438 133 I N 6.601 127.219 120.570 0.080 0.000 2.328 133 I HA 0.235 4.405 4.170 -0.001 0.000 0.287 133 I C -0.748 175.247 176.117 -0.203 0.000 1.012 133 I CA -0.381 60.867 61.300 -0.086 0.000 1.195 133 I CB 0.727 38.676 38.000 -0.086 0.000 1.350 133 I HN 0.376 nan 8.210 nan 0.000 0.464 134 Y N 6.805 126.865 120.300 -0.401 0.000 2.330 134 Y HA 0.704 5.254 4.550 -0.001 0.000 0.336 134 Y C -0.692 174.815 175.900 -0.656 0.000 1.036 134 Y CA -0.691 57.039 58.100 -0.617 0.000 1.125 134 Y CB 1.221 39.231 38.460 -0.749 0.000 1.194 134 Y HN 0.275 nan 8.280 nan 0.000 0.469 135 V N 5.989 125.222 119.914 -1.136 0.000 2.448 135 V HA 0.799 4.918 4.120 -0.001 0.000 0.295 135 V C -0.240 175.351 176.094 -0.840 0.000 1.025 135 V CA -0.733 61.092 62.300 -0.792 0.000 0.859 135 V CB 1.015 32.571 31.823 -0.444 0.000 0.988 135 V HN 0.943 nan 8.190 nan 0.000 0.431 136 A N 5.040 127.576 122.820 -0.473 0.000 2.320 136 A HA 0.957 5.277 4.320 -0.001 0.000 0.334 136 A C -0.309 177.497 177.584 0.369 0.000 1.147 136 A CA -0.781 51.292 52.037 0.061 0.000 0.820 136 A CB 1.466 20.703 19.000 0.394 0.000 1.218 136 A HN 0.852 nan 8.150 nan 0.000 0.482 137 R N 1.440 122.253 120.500 0.522 0.000 2.725 137 R HA 0.232 4.572 4.340 -0.001 0.000 0.277 137 R C -0.557 175.934 176.300 0.319 0.000 0.987 137 R CA -0.764 55.580 56.100 0.407 0.000 0.901 137 R CB 1.133 31.475 30.300 0.070 0.000 1.207 137 R HN 0.951 nan 8.270 nan 0.000 0.463 138 N N 4.521 123.307 118.700 0.143 0.000 2.217 138 N HA -0.061 4.679 4.740 -0.001 0.000 0.268 138 N C -1.677 173.415 175.510 -0.698 0.000 1.290 138 N CA -0.492 52.338 53.050 -0.367 0.000 0.831 138 N CB 1.061 39.382 38.487 -0.276 0.000 1.057 138 N HN 0.443 nan 8.380 nan 0.000 0.481 139 P HA -0.074 nan 4.420 nan 0.000 0.223 139 P C 0.561 177.193 177.300 -1.112 0.000 1.151 139 P CA 1.294 63.475 63.100 -1.532 0.000 0.787 139 P CB 0.358 30.772 31.700 -2.144 0.000 0.788 140 K N -0.207 119.444 120.400 -1.249 0.000 2.044 140 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 140 K C 1.802 178.045 176.600 -0.595 0.000 1.049 140 K CA 1.176 56.721 56.287 -1.238 0.000 0.945 140 K CB -0.385 30.712 32.500 -2.338 0.000 0.724 140 K HN 0.012 nan 8.250 nan 0.000 0.440 141 D N 0.743 120.848 120.400 -0.493 0.000 2.178 141 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 141 D C 1.558 177.718 176.300 -0.232 0.000 0.980 141 D CA 1.050 54.924 54.000 -0.210 0.000 0.842 141 D CB -0.269 40.430 40.800 -0.169 0.000 0.948 141 D HN 0.237 nan 8.370 nan 0.000 0.472 142 N N -0.171 118.344 118.700 -0.307 0.000 2.142 142 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 142 N C 1.914 177.387 175.510 -0.061 0.000 1.023 142 N CA 0.577 53.538 53.050 -0.147 0.000 0.852 142 N CB 0.020 38.472 38.487 -0.058 0.000 0.998 142 N HN 0.036 nan 8.380 nan 0.000 0.424 143 M N 0.311 119.670 119.600 -0.402 0.000 2.080 143 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 143 M C 1.719 178.106 176.300 0.145 0.000 1.068 143 M CA 1.403 56.369 55.300 -0.556 0.000 1.109 143 M CB -0.029 32.041 32.600 -0.883 0.000 1.342 143 M HN 0.053 nan 8.290 nan 0.000 0.405 144 V N -0.371 119.627 119.914 0.140 0.000 2.295 144 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 144 V C 2.496 178.670 176.094 0.134 0.000 1.049 144 V CA 2.143 64.494 62.300 0.085 0.000 1.024 144 V CB -0.825 30.863 31.823 -0.225 0.000 0.648 144 V HN 0.617 nan 8.190 nan 0.000 0.447 145 S N -1.436 114.306 115.700 0.070 0.000 2.370 145 S HA -0.229 4.241 4.470 -0.001 0.000 0.226 145 S C 2.043 176.750 174.600 0.178 0.000 1.033 145 S CA 1.647 59.878 58.200 0.051 0.000 1.011 145 S CB -0.396 62.733 63.200 -0.117 0.000 0.852 145 S HN 0.623 nan 8.310 nan 0.000 0.457 146 Y N 0.885 121.261 120.300 0.127 0.000 2.242 146 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 146 Y C 2.092 178.072 175.900 0.133 0.000 1.137 146 Y CA 0.976 59.227 58.100 0.251 0.000 1.181 146 Y CB -1.356 37.398 38.460 0.490 0.000 0.989 146 Y HN 0.494 nan 8.280 nan 0.000 0.527 147 Y N 0.486 120.759 120.300 -0.045 0.000 2.053 147 Y HA -0.322 4.227 4.550 -0.001 0.000 0.277 147 Y C 2.696 178.386 175.900 -0.350 0.000 1.159 147 Y CA 2.568 60.273 58.100 -0.658 0.000 1.125 147 Y CB -0.971 37.284 38.460 -0.342 0.000 0.969 147 Y HN 0.163 nan 8.280 nan 0.000 0.492 148 H N -1.502 117.451 119.070 -0.194 0.000 2.389 148 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 148 H C 2.186 177.454 175.328 -0.101 0.000 1.081 148 H CA 1.587 57.488 56.048 -0.244 0.000 1.345 148 H CB -0.826 28.897 29.762 -0.065 0.000 1.393 148 H HN 0.440 nan 8.280 nan 0.000 0.520 149 F N 2.267 122.194 119.950 -0.038 0.000 2.126 149 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 149 F C 2.406 178.192 175.800 -0.025 0.000 1.096 149 F CA 1.439 59.419 58.000 -0.033 0.000 1.255 149 F CB -0.221 38.781 39.000 0.003 0.000 0.997 149 F HN 0.094 nan 8.300 nan 0.000 0.479 150 Q N -0.461 119.295 119.800 -0.075 0.000 2.167 150 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 150 Q C 2.286 178.143 176.000 -0.238 0.000 0.970 150 Q CA 1.135 56.824 55.803 -0.189 0.000 0.855 150 Q CB -0.181 28.448 28.738 -0.181 0.000 0.911 150 Q HN 0.447 nan 8.270 nan 0.000 0.438 151 R N 0.447 120.765 120.500 -0.303 0.000 2.081 151 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 151 R C 2.195 178.398 176.300 -0.162 0.000 1.131 151 R CA 1.870 57.819 56.100 -0.252 0.000 0.960 151 R CB -0.248 29.867 30.300 -0.309 0.000 0.856 151 R HN 0.336 nan 8.270 nan 0.000 0.436 152 M N -1.263 118.241 119.600 -0.160 0.000 2.516 152 M HA 0.154 4.633 4.480 -0.001 0.000 0.259 152 M C 0.264 176.442 176.300 -0.203 0.000 1.146 152 M CA 0.793 56.007 55.300 -0.142 0.000 1.122 152 M CB 0.295 32.838 32.600 -0.096 0.000 1.341 152 M HN -0.237 nan 8.290 nan 0.000 0.478 153 N N 1.448 119.958 118.700 -0.315 0.000 2.469 153 N HA 0.229 4.969 4.740 -0.001 0.000 0.253 153 N C -0.207 175.173 175.510 -0.216 0.000 0.970 153 N CA -0.087 52.747 53.050 -0.360 0.000 0.940 153 N CB 0.828 38.834 38.487 -0.801 0.000 1.128 153 N HN 0.105 nan 8.380 nan 0.000 0.503 154 K N 2.194 122.518 120.400 -0.127 0.000 2.486 154 K HA 0.090 4.410 4.320 -0.001 0.000 0.194 154 K C 1.165 177.736 176.600 -0.047 0.000 1.033 154 K CA 0.250 56.493 56.287 -0.074 0.000 1.004 154 K CB 0.032 32.504 32.500 -0.047 0.000 0.798 154 K HN 0.567 nan 8.250 nan 0.000 0.495 155 A N 0.863 123.657 122.820 -0.043 0.000 2.119 155 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 155 A C 1.028 178.617 177.584 0.008 0.000 1.153 155 A CA 0.521 52.558 52.037 0.001 0.000 0.692 155 A CB -0.139 18.888 19.000 0.046 0.000 0.799 155 A HN 0.134 nan 8.150 nan 0.000 0.458 156 L N -0.446 120.766 121.223 -0.019 0.000 2.334 156 L HA 0.408 4.747 4.340 -0.001 0.000 0.270 156 L C -2.486 174.374 176.870 -0.016 0.000 1.018 156 L CA -2.644 52.203 54.840 0.012 0.000 0.811 156 L CB 1.404 43.492 42.059 0.049 0.000 1.271 156 L HN -0.100 nan 8.230 nan 0.000 0.443 157 P HA 0.040 nan 4.420 nan 0.000 0.269 157 P C -0.786 176.509 177.300 -0.009 0.000 1.215 157 P CA -0.326 62.769 63.100 -0.008 0.000 0.780 157 P CB 0.471 32.170 31.700 -0.001 0.000 0.898 158 A N 4.759 127.576 122.820 -0.006 0.000 2.540 158 A HA 0.179 4.498 4.320 -0.001 0.000 0.239 158 A C -1.036 176.570 177.584 0.037 0.000 1.061 158 A CA -0.478 51.556 52.037 -0.006 0.000 0.758 158 A CB -0.884 18.119 19.000 0.005 0.000 0.991 158 A HN 0.477 nan 8.150 nan 0.000 0.502 159 P HA 0.132 nan 4.420 nan 0.000 0.231 159 P C 0.964 178.417 177.300 0.256 0.000 1.168 159 P CA 1.233 64.420 63.100 0.145 0.000 0.779 159 P CB -0.111 31.505 31.700 -0.141 0.000 0.844 160 G N 0.374 109.270 108.800 0.160 0.000 2.593 160 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.237 160 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.237 160 G C -0.046 174.991 174.900 0.229 0.000 1.312 160 G CA -0.049 45.148 45.100 0.161 0.000 0.896 160 G HN 0.532 nan 8.290 nan 0.000 0.574 161 T N -1.588 113.081 114.554 0.191 0.000 2.813 161 T HA 0.303 4.652 4.350 -0.001 0.000 0.297 161 T C 1.375 176.216 174.700 0.234 0.000 1.036 161 T CA 0.770 63.001 62.100 0.218 0.000 1.044 161 T CB 1.147 70.096 68.868 0.135 0.000 0.993 161 T HN 1.272 nan 8.240 nan 0.000 0.535 162 W N 1.462 122.750 121.300 -0.020 0.000 2.321 162 W HA -0.210 4.449 4.660 -0.001 0.000 0.306 162 W C 1.352 177.805 176.519 -0.111 0.000 1.217 162 W CA 1.872 59.015 57.345 -0.336 0.000 1.257 162 W CB -0.266 28.948 29.460 -0.410 0.000 1.145 162 W HN 0.834 nan 8.180 nan 0.000 0.509 163 E N 0.604 120.713 120.200 -0.152 0.000 2.077 163 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 163 E C 1.912 178.417 176.600 -0.158 0.000 0.989 163 E CA 2.056 58.325 56.400 -0.218 0.000 0.800 163 E CB -0.643 29.020 29.700 -0.060 0.000 0.746 163 E HN 0.414 nan 8.360 nan 0.000 0.452 164 E N -0.603 119.564 120.200 -0.056 0.000 2.047 164 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 164 E C 1.825 178.406 176.600 -0.031 0.000 0.987 164 E CA 0.826 57.219 56.400 -0.012 0.000 0.799 164 E CB -0.230 29.498 29.700 0.047 0.000 0.752 164 E HN 0.263 nan 8.360 nan 0.000 0.449 165 Y N 0.484 120.699 120.300 -0.142 0.000 2.207 165 Y HA -0.299 4.251 4.550 -0.001 0.000 0.287 165 Y C 1.997 177.725 175.900 -0.286 0.000 1.156 165 Y CA 1.648 59.659 58.100 -0.148 0.000 1.182 165 Y CB -0.331 38.105 38.460 -0.039 0.000 0.979 165 Y HN 0.086 nan 8.280 nan 0.000 0.521 166 F N 0.992 120.517 119.950 -0.708 0.000 2.091 166 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 166 F C 2.176 177.749 175.800 -0.378 0.000 1.103 166 F CA 2.196 59.734 58.000 -0.769 0.000 1.228 166 F CB -0.262 38.141 39.000 -0.994 0.000 0.984 166 F HN 0.019 nan 8.300 nan 0.000 0.477 167 E N -0.139 119.960 120.200 -0.169 0.000 2.107 167 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 167 E C 2.283 178.758 176.600 -0.208 0.000 0.982 167 E CA 1.661 57.972 56.400 -0.148 0.000 0.809 167 E CB -0.841 28.845 29.700 -0.022 0.000 0.756 167 E HN 0.413 nan 8.360 nan 0.000 0.459 168 T N 1.224 115.637 114.554 -0.235 0.000 2.684 168 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 168 T C 1.664 176.195 174.700 -0.281 0.000 1.036 168 T CA 1.203 63.161 62.100 -0.237 0.000 1.148 168 T CB -0.459 68.265 68.868 -0.240 0.000 0.863 168 T HN 0.157 nan 8.240 nan 0.000 0.436 169 F N 1.107 120.690 119.950 -0.612 0.000 2.113 169 F HA -0.018 4.508 4.527 -0.001 0.000 0.297 169 F C 2.044 177.712 175.800 -0.221 0.000 1.103 169 F CA 0.751 58.487 58.000 -0.440 0.000 1.248 169 F CB -0.323 38.353 39.000 -0.541 0.000 0.999 169 F HN 0.001 nan 8.300 nan 0.000 0.475 170 L N 0.578 121.754 121.223 -0.079 0.000 2.079 170 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 170 L C 2.269 179.071 176.870 -0.113 0.000 1.081 170 L CA 2.028 56.800 54.840 -0.113 0.000 0.752 170 L CB -0.927 40.909 42.059 -0.372 0.000 0.896 170 L HN 0.177 nan 8.230 nan 0.000 0.433 171 A N -1.559 121.184 122.820 -0.129 0.000 2.208 171 A HA 0.369 4.689 4.320 -0.001 0.000 0.209 171 A C 1.707 179.254 177.584 -0.061 0.000 1.161 171 A CA 0.638 52.618 52.037 -0.095 0.000 0.782 171 A CB -0.699 18.253 19.000 -0.080 0.000 0.816 171 A HN 0.750 nan 8.150 nan 0.000 0.477 172 G N -0.384 108.367 108.800 -0.082 0.000 2.143 172 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.249 172 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.249 172 G C 0.453 175.355 174.900 0.004 0.000 0.981 172 G CA 0.551 45.633 45.100 -0.030 0.000 0.665 172 G HN 0.531 nan 8.290 nan 0.000 0.528 173 K N 0.420 120.798 120.400 -0.037 0.000 2.911 173 K HA 0.403 4.723 4.320 -0.001 0.000 0.239 173 K C 0.820 177.384 176.600 -0.060 0.000 1.090 173 K CA 0.443 56.724 56.287 -0.010 0.000 1.225 173 K CB 0.328 32.827 32.500 -0.002 0.000 1.087 173 K HN 0.609 nan 8.250 nan 0.000 0.464 174 V N -3.266 116.617 119.914 -0.052 0.000 3.019 174 V HA 0.371 4.490 4.120 -0.001 0.000 0.317 174 V C 0.519 176.644 176.094 0.051 0.000 1.094 174 V CA -1.533 60.740 62.300 -0.044 0.000 1.000 174 V CB 1.310 33.060 31.823 -0.121 0.000 1.060 174 V HN 0.093 nan 8.190 nan 0.000 0.443 175 C N 3.510 122.867 119.300 0.095 0.000 2.563 175 C HA 0.132 4.592 4.460 -0.001 0.000 0.411 175 C C 1.097 176.329 174.990 0.403 0.000 1.386 175 C CA 0.593 59.655 59.018 0.074 0.000 1.703 175 C CB -1.602 26.162 27.740 0.041 0.000 2.596 175 C HN 1.077 nan 8.230 nan 0.000 0.605 176 W N 1.212 122.596 121.300 0.139 0.000 1.828 176 W HA -0.236 4.424 4.660 -0.000 0.000 0.253 176 W C 1.026 177.738 176.519 0.322 0.000 1.019 176 W CA 1.817 59.287 57.345 0.207 0.000 0.447 176 W CB -1.956 27.583 29.460 0.132 0.000 2.033 176 W HN 1.563 nan 8.180 nan 0.000 1.268 177 G N 0.248 109.281 108.800 0.388 0.000 2.584 177 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.229 177 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.229 177 G C -0.048 175.081 174.900 0.381 0.000 1.320 177 G CA 0.509 45.809 45.100 0.332 0.000 0.891 177 G HN 0.995 nan 8.290 nan 0.000 0.573 178 S N -0.172 115.693 115.700 0.274 0.000 2.515 178 S HA 0.202 4.672 4.470 -0.001 0.000 0.285 178 S C 1.161 175.848 174.600 0.146 0.000 1.265 178 S CA 1.000 59.312 58.200 0.185 0.000 1.079 178 S CB -0.014 63.285 63.200 0.165 0.000 0.877 178 S HN 1.323 nan 8.310 nan 0.000 0.493 179 W N 5.704 126.777 121.300 -0.380 0.000 2.318 179 W HA -0.260 4.399 4.660 -0.001 0.000 0.313 179 W C 1.570 177.916 176.519 -0.288 0.000 1.221 179 W CA 2.286 59.119 57.345 -0.854 0.000 1.266 179 W CB -0.611 28.339 29.460 -0.849 0.000 1.150 179 W HN 1.024 nan 8.180 nan 0.000 0.496 180 H N -0.290 118.806 119.070 0.043 0.000 2.319 180 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 180 H C 2.025 177.249 175.328 -0.173 0.000 1.092 180 H CA 2.346 58.331 56.048 -0.106 0.000 1.302 180 H CB -0.712 29.075 29.762 0.043 0.000 1.373 180 H HN 0.309 nan 8.280 nan 0.000 0.497 181 E N -0.516 119.743 120.200 0.098 0.000 2.106 181 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 181 E C 2.011 178.694 176.600 0.138 0.000 0.984 181 E CA 0.737 57.197 56.400 0.099 0.000 0.806 181 E CB -0.020 29.762 29.700 0.137 0.000 0.750 181 E HN 0.542 nan 8.360 nan 0.000 0.458 182 H N 0.740 119.853 119.070 0.071 0.000 2.270 182 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 182 H C 2.352 177.809 175.328 0.215 0.000 1.077 182 H CA 2.150 58.342 56.048 0.240 0.000 1.294 182 H CB -0.137 29.789 29.762 0.274 0.000 1.371 182 H HN 0.153 nan 8.280 nan 0.000 0.491 183 V N -0.167 119.788 119.914 0.069 0.000 2.343 183 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 183 V C 2.524 178.727 176.094 0.182 0.000 1.051 183 V CA 2.322 64.690 62.300 0.114 0.000 1.036 183 V CB -0.722 30.931 31.823 -0.282 0.000 0.654 183 V HN 0.172 nan 8.190 nan 0.000 0.451 184 K N 1.180 121.608 120.400 0.047 0.000 2.026 184 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 184 K C 2.254 178.920 176.600 0.111 0.000 1.048 184 K CA 1.859 58.198 56.287 0.087 0.000 0.929 184 K CB -0.924 31.588 32.500 0.020 0.000 0.713 184 K HN 0.580 nan 8.250 nan 0.000 0.439 185 G N -0.131 108.705 108.800 0.060 0.000 2.418 185 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 185 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 185 G C 1.062 175.826 174.900 -0.226 0.000 1.158 185 G CA 0.766 45.842 45.100 -0.039 0.000 0.771 185 G HN 0.428 nan 8.290 nan 0.000 0.545 186 W N -0.482 120.711 121.300 -0.179 0.000 2.388 186 W HA 0.102 4.762 4.660 -0.000 0.000 0.294 186 W C 2.320 178.755 176.519 -0.140 0.000 1.212 186 W CA 0.293 57.418 57.345 -0.367 0.000 1.271 186 W CB -0.201 28.689 29.460 -0.949 0.000 1.126 186 W HN 0.226 nan 8.180 nan 0.000 0.535 187 W N 1.426 122.747 121.300 0.035 0.000 2.381 187 W HA -0.196 4.464 4.660 -0.001 0.000 0.301 187 W C 1.609 178.007 176.519 -0.203 0.000 1.205 187 W CA 2.099 59.301 57.345 -0.239 0.000 1.285 187 W CB -0.414 28.866 29.460 -0.300 0.000 1.133 187 W HN -0.249 nan 8.180 nan 0.000 0.521 188 E N 0.585 120.752 120.200 -0.054 0.000 2.153 188 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 188 E C 2.162 178.593 176.600 -0.282 0.000 0.988 188 E CA 1.231 57.536 56.400 -0.158 0.000 0.811 188 E CB -0.847 28.816 29.700 -0.062 0.000 0.746 188 E HN 0.464 nan 8.360 nan 0.000 0.466 189 A N 1.689 124.245 122.820 -0.440 0.000 2.014 189 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 189 A C 2.152 179.588 177.584 -0.247 0.000 1.163 189 A CA 1.621 53.302 52.037 -0.593 0.000 0.652 189 A CB -0.529 17.410 19.000 -1.769 0.000 0.808 189 A HN 0.472 nan 8.150 nan 0.000 0.449 190 K N -0.296 119.961 120.400 -0.237 0.000 2.280 190 K HA -0.177 4.143 4.320 -0.001 0.000 0.202 190 K C 0.489 176.989 176.600 -0.166 0.000 1.047 190 K CA 1.618 57.820 56.287 -0.142 0.000 0.942 190 K CB -0.304 32.070 32.500 -0.210 0.000 0.739 190 K HN 0.248 nan 8.250 nan 0.000 0.457 191 D N 2.001 122.262 120.400 -0.231 0.000 2.224 191 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 191 D C 1.082 177.291 176.300 -0.152 0.000 0.965 191 D CA 1.365 55.246 54.000 -0.199 0.000 0.852 191 D CB 0.190 40.865 40.800 -0.208 0.000 0.947 191 D HN 0.664 nan 8.370 nan 0.000 0.494 192 K N -0.857 119.435 120.400 -0.179 0.000 2.564 192 K HA 0.250 4.570 4.320 -0.001 0.000 0.201 192 K C -0.349 175.926 176.600 -0.542 0.000 1.086 192 K CA -0.422 55.684 56.287 -0.301 0.000 1.062 192 K CB 0.419 32.725 32.500 -0.323 0.000 0.849 192 K HN 0.016 nan 8.250 nan 0.000 0.529 193 H N -0.237 118.833 119.070 0.000 0.000 2.977 193 H HA 0.339 4.894 4.556 -0.001 0.000 0.350 193 H C -1.227 174.164 175.328 0.105 0.000 1.238 193 H CA -1.084 55.008 56.048 0.073 0.000 1.124 193 H CB 1.619 31.456 29.762 0.126 0.000 1.866 193 H HN -0.045 nan 8.280 nan 0.000 0.550 194 R N 1.812 122.496 120.500 0.307 0.000 4.164 194 R HA 0.273 4.612 4.340 -0.001 0.000 0.195 194 R C -1.053 175.487 176.300 0.399 0.000 1.712 194 R CA 0.029 56.314 56.100 0.308 0.000 1.457 194 R CB -0.986 29.467 30.300 0.255 0.000 1.387 194 R HN 0.394 nan 8.270 nan 0.000 0.785 195 I N 2.969 123.696 120.570 0.261 0.000 2.406 195 I HA 0.209 4.379 4.170 -0.001 0.000 0.290 195 I C -0.755 175.277 176.117 -0.141 0.000 0.999 195 I CA -1.208 60.186 61.300 0.156 0.000 1.124 195 I CB 1.935 40.071 38.000 0.227 0.000 1.289 195 I HN 0.200 nan 8.210 nan 0.000 0.441 196 L N 7.767 128.687 121.223 -0.505 0.000 2.257 196 L HA 0.350 4.689 4.340 -0.001 0.000 0.290 196 L C -1.284 175.442 176.870 -0.240 0.000 1.044 196 L CA -0.090 54.368 54.840 -0.636 0.000 0.810 196 L CB 0.489 41.779 42.059 -1.281 0.000 1.193 196 L HN 0.429 nan 8.230 nan 0.000 0.425 197 Y N 5.905 126.071 120.300 -0.224 0.000 2.385 197 Y HA 0.576 5.126 4.550 -0.001 0.000 0.341 197 Y C -0.786 174.971 175.900 -0.237 0.000 0.965 197 Y CA -0.517 57.500 58.100 -0.139 0.000 1.180 197 Y CB 0.753 39.185 38.460 -0.047 0.000 1.139 197 Y HN 0.549 nan 8.280 nan 0.000 0.502 198 L N 5.206 126.251 121.223 -0.296 0.000 2.304 198 L HA 0.588 4.927 4.340 -0.001 0.000 0.268 198 L C -1.295 175.239 176.870 -0.560 0.000 1.010 198 L CA -1.112 53.567 54.840 -0.269 0.000 0.813 198 L CB 1.734 43.658 42.059 -0.225 0.000 1.315 198 L HN 0.463 nan 8.230 nan 0.000 0.445 199 F N -0.846 119.143 119.950 0.065 0.000 2.507 199 F HA 0.245 4.772 4.527 -0.001 0.000 0.325 199 F C 0.584 176.453 175.800 0.115 0.000 1.116 199 F CA -0.575 57.506 58.000 0.135 0.000 0.930 199 F CB 1.299 40.396 39.000 0.162 0.000 1.146 199 F HN 0.324 nan 8.300 nan 0.000 0.447 200 Y N 1.847 122.264 120.300 0.196 0.000 2.102 200 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 200 Y C 1.892 177.944 175.900 0.253 0.000 1.178 200 Y CA 2.294 60.502 58.100 0.180 0.000 1.146 200 Y CB 0.117 38.716 38.460 0.231 0.000 0.968 200 Y HN 0.654 nan 8.280 nan 0.000 0.504 201 E N 0.234 120.726 120.200 0.486 0.000 2.110 201 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 201 E C 1.737 178.459 176.600 0.204 0.000 0.988 201 E CA 1.566 58.168 56.400 0.337 0.000 0.804 201 E CB -0.303 29.583 29.700 0.309 0.000 0.745 201 E HN 0.552 nan 8.360 nan 0.000 0.458 202 D N -0.260 120.267 120.400 0.210 0.000 2.117 202 D HA -0.094 4.546 4.640 -0.001 0.000 0.198 202 D C 1.826 178.180 176.300 0.090 0.000 0.982 202 D CA 0.977 55.074 54.000 0.161 0.000 0.828 202 D CB -0.180 40.756 40.800 0.227 0.000 0.967 202 D HN 0.201 nan 8.370 nan 0.000 0.464 203 M N 0.045 119.636 119.600 -0.015 0.000 2.159 203 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 203 M C 2.058 178.404 176.300 0.076 0.000 1.063 203 M CA 1.209 56.394 55.300 -0.191 0.000 1.110 203 M CB -0.044 32.087 32.600 -0.782 0.000 1.374 203 M HN -0.160 nan 8.290 nan 0.000 0.411 204 K N 0.703 121.219 120.400 0.193 0.000 2.062 204 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 204 K C 1.878 178.569 176.600 0.151 0.000 1.051 204 K CA 1.359 57.800 56.287 0.258 0.000 0.941 204 K CB -0.062 32.519 32.500 0.136 0.000 0.719 204 K HN 0.118 nan 8.250 nan 0.000 0.440 205 K N -0.414 120.057 120.400 0.119 0.000 2.057 205 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 205 K C 0.059 176.709 176.600 0.083 0.000 1.050 205 K CA 1.239 57.579 56.287 0.088 0.000 0.935 205 K CB 0.146 32.692 32.500 0.077 0.000 0.715 205 K HN 0.031 nan 8.250 nan 0.000 0.439 206 N N -0.337 118.421 118.700 0.097 0.000 2.716 206 N HA 0.147 4.887 4.740 -0.001 0.000 0.245 206 N C -2.438 173.144 175.510 0.121 0.000 1.495 206 N CA -1.613 51.499 53.050 0.103 0.000 0.759 206 N CB 1.501 40.040 38.487 0.086 0.000 1.261 206 N HN -0.074 nan 8.380 nan 0.000 0.515 207 P HA -0.182 nan 4.420 nan 0.000 0.216 207 P C 1.252 178.599 177.300 0.078 0.000 1.150 207 P CA 1.098 64.259 63.100 0.102 0.000 0.837 207 P CB 0.761 32.572 31.700 0.184 0.000 0.786 208 K N -0.748 119.713 120.400 0.101 0.000 2.026 208 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 208 K C 2.376 179.022 176.600 0.077 0.000 1.048 208 K CA 1.430 57.769 56.287 0.085 0.000 0.929 208 K CB -0.595 31.959 32.500 0.091 0.000 0.713 208 K HN 0.074 nan 8.250 nan 0.000 0.439 209 H N 0.726 119.814 119.070 0.030 0.000 2.319 209 H HA -0.106 4.450 4.556 -0.001 0.000 0.299 209 H C 1.725 177.062 175.328 0.015 0.000 1.092 209 H CA 2.235 58.300 56.048 0.027 0.000 1.302 209 H CB 0.168 29.951 29.762 0.034 0.000 1.373 209 H HN 0.254 nan 8.280 nan 0.000 0.497 210 E N 0.205 120.405 120.200 -0.000 0.000 2.106 210 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 210 E C 2.606 179.136 176.600 -0.117 0.000 0.984 210 E CA 0.979 57.332 56.400 -0.079 0.000 0.806 210 E CB -0.176 29.484 29.700 -0.067 0.000 0.750 210 E HN 0.609 nan 8.360 nan 0.000 0.458 211 I N 1.159 121.681 120.570 -0.081 0.000 2.226 211 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 211 I C 2.553 178.639 176.117 -0.053 0.000 1.100 211 I CA 1.104 62.368 61.300 -0.060 0.000 1.374 211 I CB -0.217 37.774 38.000 -0.014 0.000 1.057 211 I HN 0.079 nan 8.210 nan 0.000 0.413 212 Q N 0.674 120.433 119.800 -0.068 0.000 2.096 212 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 212 Q C 2.210 178.156 176.000 -0.089 0.000 0.982 212 Q CA 1.594 57.354 55.803 -0.072 0.000 0.850 212 Q CB -0.087 28.599 28.738 -0.088 0.000 0.901 212 Q HN 0.466 nan 8.270 nan 0.000 0.422 213 K N 0.393 120.698 120.400 -0.158 0.000 2.057 213 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 213 K C 2.086 178.674 176.600 -0.019 0.000 1.049 213 K CA 0.915 57.134 56.287 -0.114 0.000 0.931 213 K CB -0.114 32.289 32.500 -0.162 0.000 0.714 213 K HN 0.138 nan 8.250 nan 0.000 0.440 214 L N 0.599 121.805 121.223 -0.029 0.000 2.012 214 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 214 L C 2.568 179.489 176.870 0.086 0.000 1.073 214 L CA 1.395 56.257 54.840 0.036 0.000 0.748 214 L CB -0.515 41.529 42.059 -0.025 0.000 0.891 214 L HN 0.240 nan 8.230 nan 0.000 0.431 215 A N -0.548 122.292 122.820 0.033 0.000 1.902 215 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 215 A C 2.273 179.879 177.584 0.037 0.000 1.181 215 A CA 1.932 53.985 52.037 0.027 0.000 0.623 215 A CB -0.738 18.269 19.000 0.011 0.000 0.818 215 A HN 0.357 nan 8.150 nan 0.000 0.443 216 E N -1.004 119.223 120.200 0.045 0.000 2.085 216 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 216 E C 1.825 178.485 176.600 0.099 0.000 0.994 216 E CA 1.593 58.027 56.400 0.055 0.000 0.801 216 E CB -0.680 29.048 29.700 0.047 0.000 0.743 216 E HN 0.715 nan 8.360 nan 0.000 0.453 217 F N 0.570 120.508 119.950 -0.020 0.000 2.171 217 F HA 0.096 4.622 4.527 -0.001 0.000 0.300 217 F C 2.129 177.926 175.800 -0.006 0.000 1.090 217 F CA 1.656 59.650 58.000 -0.010 0.000 1.293 217 F CB -0.261 38.730 39.000 -0.014 0.000 1.013 217 F HN 0.181 nan 8.300 nan 0.000 0.486 218 I N -0.206 120.338 120.570 -0.045 0.000 2.546 218 I HA -0.004 4.166 4.170 -0.001 0.000 0.255 218 I C 1.688 177.736 176.117 -0.115 0.000 1.163 218 I CA 1.082 62.305 61.300 -0.128 0.000 1.457 218 I CB -0.883 37.105 38.000 -0.021 0.000 1.092 218 I HN 0.370 nan 8.210 nan 0.000 0.434 219 G N 1.878 110.639 108.800 -0.065 0.000 2.164 219 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.212 219 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.212 219 G C -0.054 174.830 174.900 -0.026 0.000 1.031 219 G CA -0.267 44.804 45.100 -0.048 0.000 0.730 219 G HN 0.280 nan 8.290 nan 0.000 0.501 220 K N 0.592 120.985 120.400 -0.012 0.000 2.274 220 K HA 0.585 4.905 4.320 -0.001 0.000 0.262 220 K C 0.184 176.785 176.600 0.002 0.000 0.961 220 K CA -0.649 55.635 56.287 -0.005 0.000 0.833 220 K CB 0.753 33.252 32.500 -0.001 0.000 1.102 220 K HN 0.136 nan 8.250 nan 0.000 0.436 221 K N 4.660 125.062 120.400 0.003 0.000 2.262 221 K HA 0.354 4.673 4.320 -0.001 0.000 0.282 221 K C -0.677 175.928 176.600 0.009 0.000 1.066 221 K CA -0.367 55.924 56.287 0.006 0.000 0.901 221 K CB 0.700 33.203 32.500 0.006 0.000 1.089 221 K HN 0.401 nan 8.250 nan 0.000 0.476 222 L N 2.801 124.032 121.223 0.012 0.000 2.354 222 L HA 0.322 4.661 4.340 -0.001 0.000 0.269 222 L C 0.112 176.993 176.870 0.018 0.000 1.005 222 L CA -1.174 53.675 54.840 0.016 0.000 0.819 222 L CB 1.657 43.727 42.059 0.019 0.000 1.311 222 L HN 0.692 nan 8.230 nan 0.000 0.423 223 D N -0.321 120.091 120.400 0.020 0.000 2.387 223 D HA 0.026 4.665 4.640 -0.001 0.000 0.251 223 D C 0.308 176.625 176.300 0.027 0.000 1.141 223 D CA -0.412 53.601 54.000 0.021 0.000 0.987 223 D CB 0.987 41.798 40.800 0.019 0.000 1.116 223 D HN 0.407 nan 8.370 nan 0.000 0.491 224 D N -0.522 119.895 120.400 0.028 0.000 2.133 224 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 224 D C 1.731 178.054 176.300 0.039 0.000 0.997 224 D CA 1.347 55.368 54.000 0.034 0.000 0.840 224 D CB 0.007 40.826 40.800 0.031 0.000 0.947 224 D HN 0.304 nan 8.370 nan 0.000 0.452 225 K N 0.237 120.658 120.400 0.035 0.000 2.009 225 K HA -0.112 4.207 4.320 -0.001 0.000 0.210 225 K C 2.331 178.962 176.600 0.052 0.000 1.049 225 K CA 0.961 57.271 56.287 0.038 0.000 0.929 225 K CB -0.876 31.642 32.500 0.030 0.000 0.714 225 K HN 0.080 nan 8.250 nan 0.000 0.440 226 V N 1.208 121.151 119.914 0.047 0.000 2.307 226 V HA -0.174 3.945 4.120 -0.001 0.000 0.245 226 V C 2.405 178.541 176.094 0.070 0.000 1.045 226 V CA 2.084 64.417 62.300 0.055 0.000 1.024 226 V CB -0.523 31.323 31.823 0.038 0.000 0.651 226 V HN 0.364 nan 8.190 nan 0.000 0.449 227 L N -0.084 121.175 121.223 0.059 0.000 1.997 227 L HA -0.267 4.072 4.340 -0.001 0.000 0.216 227 L C 2.436 179.359 176.870 0.087 0.000 1.074 227 L CA 1.946 56.824 54.840 0.064 0.000 0.763 227 L CB -0.881 41.208 42.059 0.050 0.000 0.890 227 L HN 0.349 nan 8.230 nan 0.000 0.434 228 D N -0.183 120.267 120.400 0.083 0.000 2.117 228 D HA -0.206 4.434 4.640 -0.001 0.000 0.197 228 D C 2.096 178.480 176.300 0.140 0.000 0.987 228 D CA 1.184 55.240 54.000 0.095 0.000 0.829 228 D CB -0.121 40.720 40.800 0.067 0.000 0.961 228 D HN 0.265 nan 8.370 nan 0.000 0.460 229 K N 0.664 121.157 120.400 0.154 0.000 2.032 229 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 229 K C 2.234 179.046 176.600 0.353 0.000 1.048 229 K CA 0.917 57.359 56.287 0.259 0.000 0.927 229 K CB -0.164 32.465 32.500 0.216 0.000 0.712 229 K HN 0.105 nan 8.250 nan 0.000 0.441 230 I N 0.865 121.572 120.570 0.229 0.000 2.226 230 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 230 I C 2.296 178.542 176.117 0.216 0.000 1.100 230 I CA 0.928 62.354 61.300 0.210 0.000 1.374 230 I CB -0.321 37.753 38.000 0.123 0.000 1.057 230 I HN 0.009 nan 8.210 nan 0.000 0.413 231 V N 0.762 120.785 119.914 0.182 0.000 2.287 231 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 231 V C 2.544 178.740 176.094 0.169 0.000 1.053 231 V CA 2.550 64.952 62.300 0.171 0.000 1.027 231 V CB -0.969 30.938 31.823 0.141 0.000 0.646 231 V HN 0.502 nan 8.190 nan 0.000 0.447 232 H N -0.755 118.361 119.070 0.077 0.000 2.267 232 H HA -0.217 4.339 4.556 -0.000 0.000 0.297 232 H C 2.096 177.383 175.328 -0.068 0.000 1.080 232 H CA 2.331 58.358 56.048 -0.035 0.000 1.278 232 H CB -0.459 29.222 29.762 -0.134 0.000 1.365 232 H HN 0.484 nan 8.280 nan 0.000 0.489 233 Y N -0.074 120.229 120.300 0.006 0.000 2.421 233 Y HA -0.110 4.439 4.550 -0.002 0.000 0.292 233 Y C 2.403 178.281 175.900 -0.036 0.000 1.136 233 Y CA 1.487 59.555 58.100 -0.054 0.000 1.255 233 Y CB 0.016 38.514 38.460 0.063 0.000 0.991 233 Y HN 0.472 nan 8.280 nan 0.000 0.552 234 T N -2.922 111.734 114.554 0.171 0.000 3.105 234 T HA 0.130 4.480 4.350 -0.001 0.000 0.253 234 T C 0.573 175.362 174.700 0.148 0.000 1.047 234 T CA -0.023 62.209 62.100 0.220 0.000 0.944 234 T CB -0.594 68.489 68.868 0.358 0.000 1.016 234 T HN 0.147 nan 8.240 nan 0.000 0.544 235 S N 0.599 116.297 115.700 -0.002 0.000 2.576 235 S HA 0.323 4.792 4.470 -0.001 0.000 0.276 235 S C 0.778 175.283 174.600 -0.157 0.000 1.339 235 S CA -0.866 57.293 58.200 -0.068 0.000 1.039 235 S CB 0.379 63.526 63.200 -0.087 0.000 0.902 235 S HN 0.243 nan 8.310 nan 0.000 0.516 236 F N 1.956 121.703 119.950 -0.338 0.000 2.091 236 F HA -0.181 4.346 4.527 0.000 0.000 0.299 236 F C 1.698 177.393 175.800 -0.176 0.000 1.103 236 F CA 2.258 60.074 58.000 -0.307 0.000 1.228 236 F CB -0.471 38.342 39.000 -0.312 0.000 0.984 236 F HN 0.626 nan 8.300 nan 0.000 0.477 237 D N -0.140 120.196 120.400 -0.108 0.000 2.178 237 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 237 D C 2.501 178.654 176.300 -0.244 0.000 0.980 237 D CA 1.462 55.361 54.000 -0.168 0.000 0.842 237 D CB -0.446 40.332 40.800 -0.036 0.000 0.948 237 D HN 0.281 nan 8.370 nan 0.000 0.472 238 V N 0.763 120.520 119.914 -0.260 0.000 2.302 238 V HA -0.168 3.952 4.120 -0.001 0.000 0.243 238 V C 2.526 178.498 176.094 -0.204 0.000 1.036 238 V CA 1.117 63.257 62.300 -0.266 0.000 1.020 238 V CB -0.351 31.207 31.823 -0.441 0.000 0.657 238 V HN 0.155 nan 8.190 nan 0.000 0.453 239 M N -0.125 119.348 119.600 -0.212 0.000 2.149 239 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 239 M C 2.306 178.468 176.300 -0.229 0.000 1.064 239 M CA 1.911 57.114 55.300 -0.163 0.000 1.102 239 M CB -0.524 32.002 32.600 -0.123 0.000 1.369 239 M HN 0.245 nan 8.290 nan 0.000 0.408 240 K N 0.174 120.312 120.400 -0.438 0.000 2.152 240 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 240 K C 1.756 178.222 176.600 -0.223 0.000 1.048 240 K CA 1.202 57.230 56.287 -0.432 0.000 0.933 240 K CB 0.179 32.245 32.500 -0.723 0.000 0.721 240 K HN 0.264 nan 8.250 nan 0.000 0.447 241 Q N 0.345 120.035 119.800 -0.184 0.000 2.403 241 Q HA 0.013 4.352 4.340 -0.001 0.000 0.203 241 Q C -0.116 175.840 176.000 -0.073 0.000 0.932 241 Q CA 0.236 55.973 55.803 -0.110 0.000 0.945 241 Q CB 0.048 28.732 28.738 -0.091 0.000 1.045 241 Q HN 0.207 nan 8.270 nan 0.000 0.511 242 N N 2.429 121.087 118.700 -0.071 0.000 2.437 242 N HA 0.076 4.815 4.740 -0.001 0.000 0.243 242 N C -1.948 173.533 175.510 -0.048 0.000 1.041 242 N CA -1.927 51.102 53.050 -0.035 0.000 0.940 242 N CB 1.344 39.827 38.487 -0.008 0.000 1.133 242 N HN -0.140 nan 8.380 nan 0.000 0.506 243 P HA -0.065 nan 4.420 nan 0.000 0.230 243 P C 0.928 178.187 177.300 -0.068 0.000 1.158 243 P CA 0.850 63.915 63.100 -0.059 0.000 0.769 243 P CB 0.270 31.942 31.700 -0.048 0.000 0.807 244 M N -1.362 118.200 119.600 -0.063 0.000 2.561 244 M HA 0.220 4.699 4.480 -0.001 0.000 0.238 244 M C 1.380 177.626 176.300 -0.091 0.000 1.131 244 M CA 0.112 55.361 55.300 -0.084 0.000 1.046 244 M CB -0.722 31.833 32.600 -0.074 0.000 1.532 244 M HN -0.053 nan 8.290 nan 0.000 0.497 245 A N 0.398 123.177 122.820 -0.067 0.000 2.653 245 A HA 0.178 4.497 4.320 -0.001 0.000 0.248 245 A C 0.855 178.431 177.584 -0.013 0.000 1.211 245 A CA -0.128 51.891 52.037 -0.030 0.000 0.991 245 A CB -0.169 18.852 19.000 0.035 0.000 1.252 245 A HN 0.466 nan 8.150 nan 0.000 0.593 246 N N -2.009 116.665 118.700 -0.044 0.000 2.204 246 N HA 0.089 4.828 4.740 -0.001 0.000 0.219 246 N C -0.005 175.555 175.510 0.083 0.000 1.151 246 N CA -0.302 52.768 53.050 0.033 0.000 0.867 246 N CB -0.542 37.933 38.487 -0.021 0.000 1.043 246 N HN 0.202 nan 8.380 nan 0.000 0.516 247 Y N 0.060 120.246 120.300 -0.189 0.000 4.604 247 Y HA -0.334 4.215 4.550 -0.000 0.000 0.230 247 Y C 1.775 177.705 175.900 0.049 0.000 1.066 247 Y CA 0.718 58.732 58.100 -0.142 0.000 1.990 247 Y CB -2.439 35.735 38.460 -0.477 0.000 1.619 247 Y HN 0.395 nan 8.280 nan 0.000 0.649 248 S N -1.597 114.080 115.700 -0.039 0.000 2.442 248 S HA -0.180 4.290 4.470 -0.001 0.000 0.236 248 S C 1.942 176.542 174.600 0.001 0.000 1.007 248 S CA 1.027 59.131 58.200 -0.161 0.000 0.965 248 S CB -0.416 62.671 63.200 -0.189 0.000 0.773 248 S HN 0.665 nan 8.310 nan 0.000 0.504 249 S N 0.805 116.518 115.700 0.022 0.000 2.603 249 S HA 0.279 4.749 4.470 -0.001 0.000 0.220 249 S C 0.663 175.312 174.600 0.081 0.000 0.967 249 S CA -0.490 57.743 58.200 0.055 0.000 0.920 249 S CB -0.588 62.650 63.200 0.063 0.000 0.773 249 S HN 0.373 nan 8.310 nan 0.000 0.529 250 I N 3.523 124.140 120.570 0.078 0.000 2.648 250 I HA 0.268 4.438 4.170 -0.001 0.000 0.284 250 I C -2.192 173.974 176.117 0.082 0.000 1.153 250 I CA -2.392 58.927 61.300 0.032 0.000 1.426 250 I CB -0.335 37.730 38.000 0.108 0.000 1.381 250 I HN 0.048 nan 8.210 nan 0.000 0.571 251 P HA -0.026 nan 4.420 nan 0.000 0.263 251 P C 0.444 177.784 177.300 0.067 0.000 1.175 251 P CA 0.123 63.257 63.100 0.057 0.000 0.761 251 P CB 0.576 32.302 31.700 0.044 0.000 0.794 252 A N 3.276 126.137 122.820 0.069 0.000 2.019 252 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 252 A C 2.135 179.743 177.584 0.040 0.000 1.164 252 A CA 1.955 54.034 52.037 0.070 0.000 0.644 252 A CB -1.377 17.663 19.000 0.067 0.000 0.805 252 A HN 0.571 nan 8.150 nan 0.000 0.449 253 E N -0.151 120.068 120.200 0.032 0.000 2.338 253 E HA 0.039 4.389 4.350 -0.001 0.000 0.197 253 E C 1.588 178.194 176.600 0.009 0.000 1.007 253 E CA 1.359 57.770 56.400 0.019 0.000 0.849 253 E CB -0.676 29.036 29.700 0.021 0.000 0.774 253 E HN 0.784 nan 8.360 nan 0.000 0.506 254 I N -1.814 118.763 120.570 0.013 0.000 3.136 254 I HA 0.212 4.382 4.170 -0.001 0.000 0.262 254 I C 1.236 177.333 176.117 -0.033 0.000 1.132 254 I CA 0.313 61.612 61.300 -0.001 0.000 1.450 254 I CB 0.464 38.476 38.000 0.021 0.000 1.315 254 I HN 0.129 nan 8.210 nan 0.000 0.460 255 M N 1.624 121.212 119.600 -0.020 0.000 2.125 255 M HA 0.239 4.718 4.480 -0.001 0.000 0.321 255 M C -1.259 174.979 176.300 -0.102 0.000 0.983 255 M CA -0.419 54.822 55.300 -0.098 0.000 0.934 255 M CB 1.691 34.233 32.600 -0.097 0.000 1.542 255 M HN -0.073 nan 8.290 nan 0.000 0.424 256 D N 2.472 122.807 120.400 -0.109 0.000 2.467 256 D HA 0.153 4.792 4.640 -0.001 0.000 0.220 256 D C 0.827 177.103 176.300 -0.040 0.000 1.103 256 D CA -0.033 53.949 54.000 -0.030 0.000 0.886 256 D CB 0.540 41.333 40.800 -0.012 0.000 1.025 256 D HN 0.579 nan 8.370 nan 0.000 0.514 257 H N 1.498 120.615 119.070 0.078 0.000 2.546 257 H HA -0.072 4.484 4.556 -0.000 0.000 0.277 257 H C 1.809 177.175 175.328 0.063 0.000 1.004 257 H CA 0.951 57.055 56.048 0.094 0.000 1.231 257 H CB 0.400 30.227 29.762 0.109 0.000 1.382 257 H HN 0.406 nan 8.280 nan 0.000 0.580 258 S N 0.258 116.043 115.700 0.140 0.000 2.461 258 S HA -0.018 4.452 4.470 -0.001 0.000 0.228 258 S C 2.067 176.700 174.600 0.054 0.000 1.005 258 S CA 0.156 58.407 58.200 0.086 0.000 0.942 258 S CB -0.309 62.930 63.200 0.066 0.000 0.776 258 S HN 0.262 nan 8.310 nan 0.000 0.514 259 I N 0.605 121.197 120.570 0.037 0.000 2.235 259 I HA 0.089 4.258 4.170 -0.001 0.000 0.241 259 I C 1.076 177.204 176.117 0.019 0.000 1.085 259 I CA 0.730 62.040 61.300 0.016 0.000 1.378 259 I CB -0.039 37.954 38.000 -0.012 0.000 1.076 259 I HN 0.331 nan 8.210 nan 0.000 0.415 260 S N -0.236 115.480 115.700 0.026 0.000 2.592 260 S HA 0.390 4.860 4.470 -0.001 0.000 0.275 260 S C -2.723 171.931 174.600 0.090 0.000 1.169 260 S CA -1.146 57.072 58.200 0.031 0.000 0.958 260 S CB 1.577 64.789 63.200 0.020 0.000 1.095 260 S HN -0.238 nan 8.310 nan 0.000 0.471 261 P HA 0.285 nan 4.420 nan 0.000 0.274 261 P C 0.456 177.965 177.300 0.349 0.000 1.231 261 P CA -0.501 62.800 63.100 0.334 0.000 0.790 261 P CB 0.288 32.145 31.700 0.262 0.000 0.951 262 F N 1.644 121.827 119.950 0.389 0.000 2.095 262 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 262 F C 1.143 177.060 175.800 0.195 0.000 1.104 262 F CA 1.388 59.543 58.000 0.258 0.000 1.232 262 F CB 0.077 39.280 39.000 0.339 0.000 0.987 262 F HN 0.113 nan 8.300 nan 0.000 0.475 263 M N 1.870 121.776 119.600 0.511 0.000 3.237 263 M HA 0.102 4.582 4.480 -0.001 0.000 0.266 263 M C 1.193 177.754 176.300 0.435 0.000 1.456 263 M CA 0.434 55.978 55.300 0.407 0.000 1.593 263 M CB -0.260 32.407 32.600 0.111 0.000 1.129 263 M HN 0.301 nan 8.290 nan 0.000 0.547 264 R N 1.905 122.581 120.500 0.294 0.000 2.046 264 R HA 0.010 4.350 4.340 -0.001 0.000 0.223 264 R C 1.354 177.706 176.300 0.087 0.000 1.179 264 R CA 1.333 57.512 56.100 0.132 0.000 0.952 264 R CB 0.536 30.821 30.300 -0.024 0.000 0.843 264 R HN 0.453 nan 8.270 nan 0.000 0.439 265 K N -2.605 117.700 120.400 -0.160 0.000 2.493 265 K HA 0.183 4.502 4.320 -0.001 0.000 0.201 265 K C 0.398 176.300 176.600 -1.163 0.000 1.355 265 K CA 0.612 56.633 56.287 -0.443 0.000 0.953 265 K CB 1.320 33.665 32.500 -0.259 0.000 1.316 265 K HN 0.444 nan 8.250 nan 0.000 0.522 266 G N 2.053 110.309 108.800 -0.906 0.000 2.198 266 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 266 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 266 G C -0.037 174.590 174.900 -0.456 0.000 1.025 266 G CA 0.517 45.106 45.100 -0.852 0.000 0.769 266 G HN 0.479 nan 8.290 nan 0.000 0.507 267 A N -1.252 121.409 122.820 -0.265 0.000 2.322 267 A HA 0.907 5.227 4.320 -0.001 0.000 0.327 267 A C 0.056 177.668 177.584 0.046 0.000 1.134 267 A CA -0.305 51.658 52.037 -0.124 0.000 0.831 267 A CB 1.949 20.849 19.000 -0.166 0.000 1.288 267 A HN 1.108 nan 8.150 nan 0.000 0.472 268 V N 0.574 120.535 119.914 0.078 0.000 2.427 268 V HA 0.594 4.713 4.120 -0.001 0.000 0.286 268 V C 1.213 177.326 176.094 0.030 0.000 1.034 268 V CA 0.964 63.338 62.300 0.124 0.000 0.893 268 V CB 0.667 32.589 31.823 0.166 0.000 0.982 268 V HN 1.997 nan 8.190 nan 0.000 0.452 269 G N 3.911 112.741 108.800 0.050 0.000 2.175 269 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 269 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 269 G C 0.620 175.351 174.900 -0.282 0.000 0.982 269 G CA 0.460 45.483 45.100 -0.129 0.000 0.641 269 G HN 0.804 nan 8.290 nan 0.000 0.527 270 D N 0.178 120.512 120.400 -0.110 0.000 2.265 270 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 270 D C 2.288 178.592 176.300 0.007 0.000 0.977 270 D CA 1.733 55.692 54.000 -0.069 0.000 0.871 270 D CB -0.302 40.483 40.800 -0.026 0.000 0.925 270 D HN 0.749 nan 8.370 nan 0.000 0.485 271 W N 1.055 122.283 121.300 -0.120 0.000 2.350 271 W HA -0.155 4.505 4.660 -0.001 0.000 0.289 271 W C 1.282 177.779 176.519 -0.037 0.000 1.215 271 W CA 0.513 57.774 57.345 -0.139 0.000 1.236 271 W CB -0.780 28.393 29.460 -0.477 0.000 1.130 271 W HN -0.031 nan 8.180 nan 0.000 0.541 272 K N 1.133 120.979 120.400 -0.923 0.000 2.209 272 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 272 K C 1.973 178.385 176.600 -0.314 0.000 1.048 272 K CA 1.715 57.480 56.287 -0.871 0.000 0.940 272 K CB -0.225 31.673 32.500 -1.004 0.000 0.729 272 K HN 0.162 nan 8.250 nan 0.000 0.451 273 K N -0.523 119.751 120.400 -0.209 0.000 2.432 273 K HA -0.054 4.266 4.320 -0.001 0.000 0.196 273 K C 1.132 177.515 176.600 -0.362 0.000 1.038 273 K CA 0.827 56.969 56.287 -0.241 0.000 0.986 273 K CB 0.120 32.462 32.500 -0.264 0.000 0.782 273 K HN 0.271 nan 8.250 nan 0.000 0.485 274 H N -1.516 117.452 119.070 -0.171 0.000 2.426 274 H HA 0.161 4.716 4.556 -0.001 0.000 0.286 274 H C -0.223 175.022 175.328 -0.138 0.000 0.990 274 H CA -0.205 55.589 56.048 -0.423 0.000 1.237 274 H CB 0.202 29.502 29.762 -0.770 0.000 1.466 274 H HN -0.109 nan 8.280 nan 0.000 0.525 275 F N 3.062 123.117 119.950 0.175 0.000 2.543 275 F HA 0.116 4.643 4.527 -0.001 0.000 0.375 275 F C 1.228 177.119 175.800 0.151 0.000 1.075 275 F CA -0.534 57.668 58.000 0.336 0.000 1.225 275 F CB 0.370 39.673 39.000 0.505 0.000 1.099 275 F HN 0.050 nan 8.300 nan 0.000 0.561 276 T N 0.080 114.752 114.554 0.196 0.000 2.828 276 T HA 0.219 4.569 4.350 -0.001 0.000 0.290 276 T C 1.260 176.050 174.700 0.149 0.000 1.019 276 T CA -0.904 61.256 62.100 0.101 0.000 1.031 276 T CB 1.035 69.910 68.868 0.012 0.000 1.001 276 T HN 0.311 nan 8.240 nan 0.000 0.531 277 V N 1.834 121.814 119.914 0.109 0.000 2.392 277 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 277 V C 3.064 179.223 176.094 0.109 0.000 1.059 277 V CA 2.271 64.647 62.300 0.127 0.000 1.051 277 V CB -1.706 30.166 31.823 0.081 0.000 0.658 277 V HN 1.085 nan 8.190 nan 0.000 0.455 278 A N -0.757 122.089 122.820 0.044 0.000 1.877 278 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 278 A C 2.193 179.763 177.584 -0.023 0.000 1.186 278 A CA 2.030 54.073 52.037 0.010 0.000 0.620 278 A CB -0.516 18.465 19.000 -0.031 0.000 0.822 278 A HN 0.609 nan 8.150 nan 0.000 0.443 279 Q N -0.914 118.791 119.800 -0.158 0.000 2.096 279 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 279 Q C 2.153 178.238 176.000 0.142 0.000 0.982 279 Q CA 1.581 57.101 55.803 -0.471 0.000 0.850 279 Q CB -0.270 27.868 28.738 -1.000 0.000 0.901 279 Q HN 0.721 nan 8.270 nan 0.000 0.422 280 N N 0.743 119.672 118.700 0.382 0.000 2.084 280 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 280 N C 1.371 177.115 175.510 0.390 0.000 1.030 280 N CA 1.507 54.882 53.050 0.543 0.000 0.849 280 N CB 0.067 38.845 38.487 0.484 0.000 1.012 280 N HN 0.239 nan 8.380 nan 0.000 0.423 281 E N -0.187 120.169 120.200 0.259 0.000 2.077 281 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 281 E C 2.103 178.830 176.600 0.212 0.000 0.989 281 E CA 0.761 57.279 56.400 0.196 0.000 0.800 281 E CB -0.108 29.669 29.700 0.127 0.000 0.746 281 E HN 0.336 nan 8.360 nan 0.000 0.452 282 R N 0.260 120.897 120.500 0.229 0.000 2.081 282 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 282 R C 2.180 178.676 176.300 0.327 0.000 1.131 282 R CA 1.271 57.517 56.100 0.244 0.000 0.960 282 R CB -0.318 30.135 30.300 0.255 0.000 0.856 282 R HN 0.155 nan 8.270 nan 0.000 0.436 283 F N 1.586 121.770 119.950 0.390 0.000 2.102 283 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 283 F C 1.660 177.613 175.800 0.255 0.000 1.105 283 F CA 1.927 60.145 58.000 0.364 0.000 1.239 283 F CB -0.095 39.212 39.000 0.511 0.000 0.991 283 F HN 0.087 nan 8.300 nan 0.000 0.474 284 D N -0.110 120.557 120.400 0.445 0.000 2.117 284 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 284 D C 2.342 178.714 176.300 0.120 0.000 0.987 284 D CA 1.304 55.452 54.000 0.247 0.000 0.829 284 D CB -0.659 40.231 40.800 0.151 0.000 0.961 284 D HN 0.326 nan 8.370 nan 0.000 0.460 285 E N 0.575 120.837 120.200 0.102 0.000 2.051 285 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 285 E C 1.694 178.295 176.600 0.001 0.000 0.991 285 E CA 1.631 58.059 56.400 0.047 0.000 0.799 285 E CB -0.478 29.251 29.700 0.049 0.000 0.748 285 E HN 0.416 nan 8.360 nan 0.000 0.449 286 D N -1.698 118.680 120.400 -0.037 0.000 2.149 286 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 286 D C 1.862 178.046 176.300 -0.193 0.000 0.990 286 D CA 1.522 55.434 54.000 -0.147 0.000 0.839 286 D CB -0.415 40.251 40.800 -0.222 0.000 0.948 286 D HN 0.517 nan 8.370 nan 0.000 0.460 287 Y N 1.090 121.239 120.300 -0.252 0.000 2.114 287 Y HA -0.154 4.395 4.550 -0.001 0.000 0.284 287 Y C 2.020 177.878 175.900 -0.070 0.000 1.143 287 Y CA 1.716 59.751 58.100 -0.109 0.000 1.135 287 Y CB -0.008 38.450 38.460 -0.003 0.000 0.980 287 Y HN -0.141 nan 8.280 nan 0.000 0.499 288 K N 0.153 120.626 120.400 0.122 0.000 2.152 288 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 288 K C 1.989 178.550 176.600 -0.066 0.000 1.048 288 K CA 1.871 58.182 56.287 0.040 0.000 0.933 288 K CB -0.135 32.380 32.500 0.025 0.000 0.721 288 K HN 0.354 nan 8.250 nan 0.000 0.447 289 K N 0.839 121.182 120.400 -0.095 0.000 2.057 289 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 289 K C 1.904 178.411 176.600 -0.155 0.000 1.050 289 K CA 1.273 57.493 56.287 -0.112 0.000 0.935 289 K CB 0.054 32.488 32.500 -0.110 0.000 0.715 289 K HN 0.041 nan 8.250 nan 0.000 0.439 290 K N -0.686 119.573 120.400 -0.235 0.000 2.305 290 K HA 0.075 4.395 4.320 -0.001 0.000 0.199 290 K C 0.812 177.276 176.600 -0.227 0.000 1.047 290 K CA 0.550 56.685 56.287 -0.253 0.000 0.976 290 K CB 0.285 32.549 32.500 -0.393 0.000 0.765 290 K HN 0.034 nan 8.250 nan 0.000 0.474 295 R N 1.591 122.140 120.500 0.081 0.000 2.189 295 R HA 0.045 4.384 4.340 -0.001 0.000 0.218 295 R C 2.118 178.369 176.300 -0.082 0.000 1.074 295 R CA 0.864 57.084 56.100 0.200 0.000 0.991 295 R CB -0.238 30.390 30.300 0.547 0.000 0.883 295 R HN 0.491 nan 8.270 nan 0.000 0.457 296 L N 0.946 121.813 121.223 -0.592 0.000 2.081 296 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 296 L C 1.725 178.345 176.870 -0.416 0.000 1.080 296 L CA 1.966 56.146 54.840 -1.101 0.000 0.754 296 L CB -0.749 40.522 42.059 -1.312 0.000 0.893 296 L HN 0.053 nan 8.230 nan 0.000 0.433 297 T N -0.217 114.220 114.554 -0.195 0.000 2.737 297 T HA -0.225 4.124 4.350 -0.001 0.000 0.269 297 T C 1.598 176.265 174.700 -0.055 0.000 1.040 297 T CA 2.062 64.207 62.100 0.076 0.000 1.142 297 T CB -0.630 68.250 68.868 0.020 0.000 0.861 297 T HN 0.410 nan 8.240 nan 0.000 0.456 298 F N 0.436 120.354 119.950 -0.054 0.000 2.408 298 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 298 F C 2.107 177.647 175.800 -0.435 0.000 1.090 298 F CA 0.765 58.650 58.000 -0.193 0.000 1.427 298 F CB -0.480 38.374 39.000 -0.243 0.000 1.070 298 F HN 0.335 nan 8.300 nan 0.000 0.549 299 H N -1.992 116.838 119.070 -0.399 0.000 2.548 299 H HA 0.164 4.719 4.556 -0.001 0.000 0.265 299 H C -0.246 174.586 175.328 -0.826 0.000 0.969 299 H CA 0.109 55.646 56.048 -0.851 0.000 1.155 299 H CB -0.010 28.695 29.762 -1.761 0.000 1.394 299 H HN 0.062 nan 8.280 nan 0.000 0.570 300 F N -0.239 119.621 119.950 -0.150 0.000 2.492 300 F HA 0.321 4.847 4.527 -0.001 0.000 0.327 300 F C 0.326 175.954 175.800 -0.287 0.000 1.079 300 F CA -1.139 56.687 58.000 -0.289 0.000 0.967 300 F CB 1.574 40.236 39.000 -0.563 0.000 1.169 300 F HN -0.223 nan 8.300 nan 0.000 0.472 301 Q N 3.658 123.396 119.800 -0.104 0.000 2.340 301 Q HA 0.420 4.759 4.340 -0.001 0.000 0.259 301 Q C -1.027 174.831 176.000 -0.236 0.000 0.964 301 Q CA -0.638 55.134 55.803 -0.051 0.000 0.900 301 Q CB 0.585 29.341 28.738 0.030 0.000 1.228 301 Q HN 0.525 nan 8.270 nan 0.000 0.449 302 F N 0.000 119.920 119.950 -0.049 0.000 2.286 302 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 302 F CA 0.000 57.899 58.000 -0.169 0.000 1.383 302 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 302 F HN 0.000 nan 8.300 nan 0.000 0.574