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 3pns_1_E DATA FIRST_RESID 9 DATA SEQUENCE TVFHLGVTEA DLNGATLAII PGDPARVQKI AELXDNPVFL ASHREYTVYR DATA SEQUENCE AELDGQSVVV CSTGIGGPST SIAVEELAQL GVRTFLRVGT TGAIQPHVNV DATA SEQUENCE GDXIVTTGSV RLDGASLHFA PXEFPAVPDF DVATAXKAAA QESGATVHXG DATA SEQUENCE VTASSDTFYP GQERYDTFTG RVVRRFQGSX KEWQDXGVLN FEXESATLLT DATA SEQUENCE XCASSGLKAG CVAGVIINRT QKEXXXXATL KETEARSIKV VVEAARKXL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.712 174.700 0.020 0.000 1.109 9 T CA 0.000 62.102 62.100 0.004 0.000 1.349 9 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 10 V N 0.965 120.888 119.914 0.015 0.000 3.130 10 V HA 0.740 4.861 4.120 0.000 0.000 0.310 10 V C 0.619 176.742 176.094 0.048 0.000 1.158 10 V CA -0.845 61.488 62.300 0.055 0.000 1.029 10 V CB 1.669 33.524 31.823 0.054 0.000 1.057 10 V HN 0.878 nan 8.190 nan 0.000 0.436 11 F N 0.525 120.447 119.950 -0.046 0.000 2.234 11 F HA 0.103 4.630 4.527 0.000 0.000 0.296 11 F C 1.916 177.538 175.800 -0.296 0.000 1.089 11 F CA 2.334 60.231 58.000 -0.171 0.000 1.343 11 F CB 0.133 39.019 39.000 -0.190 0.000 1.040 11 F HN 0.827 nan 8.300 nan 0.000 0.498 12 H N -1.561 117.555 119.070 0.077 0.000 2.501 12 H HA 0.227 4.783 4.556 0.000 0.000 0.281 12 H C 2.055 177.399 175.328 0.026 0.000 0.988 12 H CA 0.805 56.886 56.048 0.056 0.000 1.232 12 H CB -0.172 29.687 29.762 0.162 0.000 1.455 12 H HN 0.082 nan 8.280 nan 0.000 0.501 13 L N -0.246 121.016 121.223 0.065 0.000 2.141 13 L HA 0.052 4.392 4.340 0.000 0.000 0.209 13 L C 1.366 178.331 176.870 0.159 0.000 1.094 13 L CA 1.008 55.882 54.840 0.056 0.000 0.763 13 L CB -0.404 41.630 42.059 -0.041 0.000 0.908 13 L HN 0.595 nan 8.230 nan 0.000 0.437 14 G N 0.784 109.614 108.800 0.050 0.000 2.176 14 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 14 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 14 G C 0.092 175.044 174.900 0.087 0.000 1.024 14 G CA 0.304 45.433 45.100 0.048 0.000 0.755 14 G HN 0.332 nan 8.290 nan 0.000 0.507 15 V N -2.867 117.064 119.914 0.029 0.000 3.046 15 V HA 1.007 5.127 4.120 0.000 0.000 0.316 15 V C 0.306 176.397 176.094 -0.005 0.000 1.104 15 V CA 0.051 62.352 62.300 0.001 0.000 1.006 15 V CB 1.870 33.680 31.823 -0.022 0.000 1.058 15 V HN 1.225 nan 8.190 nan 0.000 0.440 16 T N -2.045 112.504 114.554 -0.009 0.000 2.940 16 T HA 0.494 4.844 4.350 0.000 0.000 0.288 16 T C 0.764 175.460 174.700 -0.007 0.000 1.045 16 T CA 0.301 62.397 62.100 -0.006 0.000 1.018 16 T CB 1.919 70.783 68.868 -0.006 0.000 1.151 16 T HN 0.967 nan 8.240 nan 0.000 0.529 17 E N 0.397 120.595 120.200 -0.003 0.000 2.118 17 E HA -0.130 4.220 4.350 0.000 0.000 0.195 17 E C 2.243 178.837 176.600 -0.008 0.000 0.992 17 E CA 1.374 57.772 56.400 -0.004 0.000 0.804 17 E CB -0.607 29.093 29.700 -0.000 0.000 0.741 17 E HN 0.771 nan 8.360 nan 0.000 0.458 18 A N 1.119 123.934 122.820 -0.008 0.000 1.933 18 A HA -0.210 4.110 4.320 0.000 0.000 0.218 18 A C 1.754 179.330 177.584 -0.013 0.000 1.175 18 A CA 1.780 53.812 52.037 -0.009 0.000 0.628 18 A CB -0.496 18.500 19.000 -0.006 0.000 0.814 18 A HN 0.287 nan 8.150 nan 0.000 0.444 19 D N -0.485 119.905 120.400 -0.017 0.000 2.218 19 D HA -0.092 4.548 4.640 0.000 0.000 0.204 19 D C 1.430 177.713 176.300 -0.028 0.000 0.976 19 D CA 0.795 54.779 54.000 -0.027 0.000 0.853 19 D CB -0.140 40.637 40.800 -0.037 0.000 0.939 19 D HN 0.305 nan 8.370 nan 0.000 0.481 20 L N 0.152 121.361 121.223 -0.023 0.000 2.418 20 L HA 0.045 4.385 4.340 0.000 0.000 0.218 20 L C 0.234 177.092 176.870 -0.020 0.000 1.125 20 L CA 0.441 55.267 54.840 -0.024 0.000 0.835 20 L CB -0.751 41.293 42.059 -0.024 0.000 0.953 20 L HN -0.053 nan 8.230 nan 0.000 0.454 21 N N -0.149 118.541 118.700 -0.016 0.000 2.735 21 N HA -0.197 4.543 4.740 0.000 0.000 0.248 21 N C 0.954 176.455 175.510 -0.015 0.000 1.083 21 N CA 0.948 53.990 53.050 -0.013 0.000 0.703 21 N CB -1.174 37.307 38.487 -0.010 0.000 1.005 21 N HN 0.482 nan 8.380 nan 0.000 0.550 22 G N -2.444 106.346 108.800 -0.017 0.000 2.162 22 G HA2 -0.157 3.804 3.960 0.000 0.000 0.260 22 G HA3 -0.157 3.804 3.960 0.000 0.000 0.260 22 G C 0.372 175.255 174.900 -0.028 0.000 0.976 22 G CA 0.608 45.697 45.100 -0.019 0.000 0.655 22 G HN 1.223 nan 8.290 nan 0.000 0.533 23 A N 0.123 122.923 122.820 -0.033 0.000 2.531 23 A HA 0.591 4.911 4.320 0.000 0.000 0.236 23 A C 1.472 179.015 177.584 -0.068 0.000 1.062 23 A CA 1.818 53.826 52.037 -0.049 0.000 0.760 23 A CB 0.240 19.209 19.000 -0.050 0.000 0.995 23 A HN 1.712 nan 8.150 nan 0.000 0.501 24 T N 0.000 114.503 114.554 -0.086 0.000 3.058 24 T HA 0.405 4.755 4.350 0.000 0.000 0.278 24 T C 0.004 174.593 174.700 -0.185 0.000 0.974 24 T CA 0.039 62.071 62.100 -0.115 0.000 0.893 24 T CB -0.522 68.299 68.868 -0.078 0.000 1.138 24 T HN 0.573 nan 8.240 nan 0.000 0.529 25 L N 1.735 122.851 121.223 -0.177 0.000 2.365 25 L HA 0.888 5.228 4.340 0.000 0.000 0.273 25 L C -1.254 175.482 176.870 -0.223 0.000 1.000 25 L CA -0.936 53.772 54.840 -0.221 0.000 0.819 25 L CB 1.827 43.807 42.059 -0.132 0.000 1.284 25 L HN 0.220 nan 8.230 nan 0.000 0.418 26 A N 5.901 128.535 122.820 -0.310 0.000 2.371 26 A HA 0.708 5.028 4.320 0.000 0.000 0.311 26 A C -0.928 176.613 177.584 -0.071 0.000 1.068 26 A CA -0.581 51.347 52.037 -0.180 0.000 0.744 26 A CB 1.048 19.931 19.000 -0.195 0.000 1.239 26 A HN 0.675 nan 8.150 nan 0.000 0.435 27 I N 3.145 123.707 120.570 -0.013 0.000 2.331 27 I HA 0.342 4.512 4.170 0.000 0.000 0.292 27 I C -0.322 175.830 176.117 0.058 0.000 0.998 27 I CA -0.317 60.995 61.300 0.021 0.000 1.267 27 I CB 1.247 39.251 38.000 0.006 0.000 1.386 27 I HN 0.634 nan 8.210 nan 0.000 0.476 28 I N 5.622 126.243 120.570 0.085 0.000 2.595 28 I HA 0.497 4.667 4.170 0.000 0.000 0.275 28 I C -2.726 173.434 176.117 0.071 0.000 1.092 28 I CA -1.980 59.380 61.300 0.101 0.000 1.145 28 I CB 1.087 39.178 38.000 0.152 0.000 1.276 28 I HN 0.203 nan 8.210 nan 0.000 0.497 29 P HA 0.251 nan 4.420 nan 0.000 0.276 29 P C 0.686 178.012 177.300 0.043 0.000 1.261 29 P CA -0.026 63.096 63.100 0.037 0.000 0.800 29 P CB 1.700 33.413 31.700 0.021 0.000 1.066 30 G N -0.365 108.452 108.800 0.029 0.000 2.437 30 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 30 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 30 G C 0.243 175.151 174.900 0.013 0.000 1.174 30 G CA 0.393 45.507 45.100 0.024 0.000 0.811 30 G HN 0.531 nan 8.290 nan 0.000 0.537 31 D N 1.095 121.498 120.400 0.006 0.000 2.325 31 D HA 0.203 4.843 4.640 0.000 0.000 0.251 31 D C -1.031 175.274 176.300 0.008 0.000 1.196 31 D CA -2.392 51.607 54.000 -0.002 0.000 0.866 31 D CB 1.879 42.673 40.800 -0.009 0.000 1.101 31 D HN 0.029 nan 8.370 nan 0.000 0.476 32 P HA -0.155 nan 4.420 nan 0.000 0.221 32 P C 0.951 178.273 177.300 0.036 0.000 1.145 32 P CA 0.837 63.961 63.100 0.039 0.000 0.795 32 P CB 0.159 31.884 31.700 0.040 0.000 0.775 33 A N 0.388 123.217 122.820 0.016 0.000 2.015 33 A HA -0.148 4.172 4.320 0.000 0.000 0.219 33 A C 2.200 179.773 177.584 -0.019 0.000 1.163 33 A CA 1.085 53.125 52.037 0.005 0.000 0.646 33 A CB -0.740 18.258 19.000 -0.002 0.000 0.806 33 A HN 0.005 nan 8.150 nan 0.000 0.448 34 R N -0.293 120.194 120.500 -0.021 0.000 2.235 34 R HA 0.018 4.359 4.340 0.000 0.000 0.213 34 R C 1.893 178.149 176.300 -0.073 0.000 1.059 34 R CA 0.931 57.008 56.100 -0.038 0.000 0.997 34 R CB -1.263 29.024 30.300 -0.022 0.000 0.884 34 R HN 0.445 nan 8.270 nan 0.000 0.462 35 V N 1.399 121.270 119.914 -0.072 0.000 2.255 35 V HA -0.293 3.827 4.120 0.000 0.000 0.247 35 V C 2.669 178.535 176.094 -0.379 0.000 1.051 35 V CA 2.042 64.266 62.300 -0.128 0.000 1.018 35 V CB -0.574 31.244 31.823 -0.009 0.000 0.641 35 V HN 0.332 nan 8.190 nan 0.000 0.445 36 Q N -0.027 119.449 119.800 -0.540 0.000 2.077 36 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 36 Q C 2.301 178.088 176.000 -0.355 0.000 0.989 36 Q CA 2.135 57.490 55.803 -0.748 0.000 0.853 36 Q CB -0.095 28.410 28.738 -0.388 0.000 0.907 36 Q HN 0.616 nan 8.270 nan 0.000 0.418 37 K N -0.047 120.233 120.400 -0.200 0.000 2.103 37 K HA -0.137 4.183 4.320 0.000 0.000 0.207 37 K C 1.972 178.510 176.600 -0.104 0.000 1.048 37 K CA 1.517 57.734 56.287 -0.116 0.000 0.930 37 K CB -0.085 32.371 32.500 -0.074 0.000 0.716 37 K HN 0.283 nan 8.250 nan 0.000 0.444 38 I N 0.511 121.011 120.570 -0.116 0.000 2.286 38 I HA -0.214 3.956 4.170 0.000 0.000 0.245 38 I C 2.403 178.473 176.117 -0.079 0.000 1.104 38 I CA 0.908 62.160 61.300 -0.079 0.000 1.397 38 I CB -0.268 37.696 38.000 -0.061 0.000 1.072 38 I HN 0.130 nan 8.210 nan 0.000 0.417 39 A N 0.375 123.115 122.820 -0.132 0.000 1.933 39 A HA -0.208 4.112 4.320 0.000 0.000 0.218 39 A C 2.110 179.670 177.584 -0.039 0.000 1.175 39 A CA 1.516 53.510 52.037 -0.072 0.000 0.628 39 A CB -0.571 18.378 19.000 -0.084 0.000 0.814 39 A HN 0.442 nan 8.150 nan 0.000 0.444 40 E N -0.517 119.641 120.200 -0.070 0.000 2.478 40 E HA 0.061 4.411 4.350 0.000 0.000 0.198 40 E C 0.217 176.805 176.600 -0.020 0.000 1.046 40 E CA -0.218 56.165 56.400 -0.029 0.000 0.870 40 E CB -0.148 29.530 29.700 -0.036 0.000 0.818 40 E HN 0.578 nan 8.360 nan 0.000 0.527 44 N N 0.303 119.022 118.700 0.031 0.000 2.738 44 N HA -0.096 4.644 4.740 0.000 0.000 0.249 44 N C -2.465 173.083 175.510 0.063 0.000 1.047 44 N CA 0.347 53.422 53.050 0.040 0.000 0.707 44 N CB -1.072 37.433 38.487 0.029 0.000 0.937 44 N HN 0.306 nan 8.380 nan 0.000 0.545 45 P HA 0.113 nan 4.420 nan 0.000 0.266 45 P C -0.164 177.242 177.300 0.177 0.000 1.195 45 P CA 0.150 63.341 63.100 0.152 0.000 0.768 45 P CB 0.943 32.741 31.700 0.164 0.000 0.838 46 V N 4.331 124.360 119.914 0.192 0.000 2.569 46 V HA 0.218 4.338 4.120 0.000 0.000 0.301 46 V C -0.188 175.842 176.094 -0.108 0.000 1.044 46 V CA -0.773 61.577 62.300 0.083 0.000 0.874 46 V CB 1.529 33.368 31.823 0.028 0.000 1.002 46 V HN 0.474 nan 8.190 nan 0.000 0.424 47 F N 4.802 124.474 119.950 -0.464 0.000 2.538 47 F HA 0.335 4.862 4.527 0.000 0.000 0.371 47 F C 0.706 176.236 175.800 -0.449 0.000 1.087 47 F CA 0.413 57.855 58.000 -0.931 0.000 1.250 47 F CB 0.581 39.174 39.000 -0.679 0.000 1.110 47 F HN 0.448 nan 8.300 nan 0.000 0.570 48 L N 4.548 125.108 121.223 -1.105 0.000 2.453 48 L HA 0.514 4.854 4.340 0.000 0.000 0.190 48 L C 0.520 176.915 176.870 -0.793 0.000 1.093 48 L CA 0.343 54.791 54.840 -0.653 0.000 0.834 48 L CB -0.321 41.516 42.059 -0.372 0.000 1.090 48 L HN 0.723 nan 8.230 nan 0.000 0.489 49 A N -1.156 121.023 122.820 -1.067 0.000 2.610 49 A HA 0.648 4.968 4.320 0.000 0.000 0.291 49 A C -0.989 176.281 177.584 -0.522 0.000 1.086 49 A CA -0.237 51.414 52.037 -0.643 0.000 0.677 49 A CB 1.801 20.655 19.000 -0.242 0.000 1.278 49 A HN -0.139 nan 8.150 nan 0.000 0.414 50 S N 0.253 115.752 115.700 -0.334 0.000 2.413 50 S HA 0.433 4.903 4.470 0.000 0.000 0.170 50 S C -1.530 172.931 174.600 -0.232 0.000 1.294 50 S CA -0.228 57.906 58.200 -0.111 0.000 1.201 50 S CB -0.310 62.986 63.200 0.159 0.000 1.328 50 S HN 0.694 nan 8.310 nan 0.000 0.418 51 H N 1.689 120.825 119.070 0.109 0.000 2.466 51 H HA 0.637 5.193 4.556 0.000 0.000 0.338 51 H C 0.733 176.134 175.328 0.121 0.000 1.091 51 H CA -0.670 55.443 56.048 0.107 0.000 1.207 51 H CB 1.037 30.860 29.762 0.101 0.000 1.466 51 H HN 0.502 nan 8.280 nan 0.000 0.493 52 R N 0.990 121.599 120.500 0.181 0.000 3.853 52 R HA -0.312 4.028 4.340 0.000 0.000 0.440 52 R C 0.404 176.671 176.300 -0.055 0.000 0.241 52 R CA 2.169 58.302 56.100 0.055 0.000 1.395 52 R CB -0.639 29.695 30.300 0.058 0.000 0.984 52 R HN 0.840 nan 8.270 nan 0.000 0.570 53 E N -0.250 119.783 120.200 -0.278 0.000 2.463 53 E HA 0.110 4.460 4.350 0.000 0.000 0.193 53 E C -0.618 175.772 176.600 -0.351 0.000 1.041 53 E CA 0.132 56.335 56.400 -0.328 0.000 0.879 53 E CB 0.222 29.668 29.700 -0.424 0.000 0.997 53 E HN 0.295 nan 8.360 nan 0.000 0.478 54 Y N 1.322 121.666 120.300 0.074 0.000 2.404 54 Y HA 0.325 4.875 4.550 0.000 0.000 0.344 54 Y C 0.134 176.065 175.900 0.051 0.000 0.970 54 Y CA -0.876 57.265 58.100 0.068 0.000 1.180 54 Y CB 1.257 39.770 38.460 0.088 0.000 1.138 54 Y HN -0.240 nan 8.280 nan 0.000 0.510 55 T N 4.216 118.880 114.554 0.183 0.000 2.771 55 T HA 0.578 4.928 4.350 0.000 0.000 0.281 55 T C -0.558 174.219 174.700 0.127 0.000 0.982 55 T CA -0.618 61.563 62.100 0.135 0.000 0.978 55 T CB 0.764 69.743 68.868 0.185 0.000 0.930 55 T HN 0.271 nan 8.240 nan 0.000 0.447 56 V N 4.596 124.504 119.914 -0.011 0.000 2.487 56 V HA 0.532 4.652 4.120 0.000 0.000 0.298 56 V C -1.068 174.961 176.094 -0.109 0.000 1.028 56 V CA -0.937 61.350 62.300 -0.022 0.000 0.860 56 V CB 0.990 32.763 31.823 -0.083 0.000 0.991 56 V HN 0.834 nan 8.190 nan 0.000 0.427 57 Y N 2.876 123.110 120.300 -0.110 0.000 2.630 57 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 57 Y C 0.313 176.181 175.900 -0.055 0.000 1.051 57 Y CA -0.883 57.167 58.100 -0.083 0.000 1.121 57 Y CB 2.266 40.719 38.460 -0.011 0.000 1.299 57 Y HN 0.487 nan 8.280 nan 0.000 0.498 58 R N 0.914 121.484 120.500 0.117 0.000 2.854 58 R HA 0.916 5.256 4.340 0.000 0.000 0.271 58 R C -1.633 174.723 176.300 0.093 0.000 0.994 58 R CA -0.552 55.586 56.100 0.064 0.000 0.945 58 R CB 1.958 32.264 30.300 0.009 0.000 1.194 58 R HN 0.825 nan 8.270 nan 0.000 0.476 59 A N 1.882 124.735 122.820 0.056 0.000 2.493 59 A HA 0.491 4.811 4.320 0.000 0.000 0.300 59 A C -1.784 175.814 177.584 0.023 0.000 1.152 59 A CA -0.800 51.266 52.037 0.050 0.000 0.643 59 A CB 1.575 20.608 19.000 0.055 0.000 1.316 59 A HN 0.690 nan 8.150 nan 0.000 0.469 60 E N -0.747 119.464 120.200 0.018 0.000 2.266 60 E HA 0.601 4.951 4.350 0.000 0.000 0.268 60 E C -1.827 174.774 176.600 0.003 0.000 0.879 60 E CA -0.642 55.763 56.400 0.007 0.000 0.762 60 E CB 2.673 32.377 29.700 0.007 0.000 1.199 60 E HN 0.443 nan 8.360 nan 0.000 0.422 61 L N 2.996 124.217 121.223 -0.003 0.000 2.406 61 L HA 0.353 4.693 4.340 0.000 0.000 0.272 61 L C -1.160 175.705 176.870 -0.007 0.000 0.980 61 L CA -0.297 54.539 54.840 -0.006 0.000 0.831 61 L CB 1.298 43.351 42.059 -0.010 0.000 1.253 61 L HN 0.470 nan 8.230 nan 0.000 0.406 62 D N 4.637 125.034 120.400 -0.006 0.000 2.692 62 D HA -0.196 4.444 4.640 0.000 0.000 0.233 62 D C 1.183 177.480 176.300 -0.005 0.000 1.172 62 D CA 1.676 55.673 54.000 -0.005 0.000 0.636 62 D CB -1.034 39.762 40.800 -0.007 0.000 1.028 62 D HN 1.228 nan 8.370 nan 0.000 0.419 63 G N -0.746 108.051 108.800 -0.004 0.000 2.179 63 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 63 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 63 G C 0.097 174.994 174.900 -0.006 0.000 0.977 63 G CA 0.496 45.593 45.100 -0.003 0.000 0.641 63 G HN 0.532 nan 8.290 nan 0.000 0.533 64 Q N 0.363 120.158 119.800 -0.008 0.000 2.353 64 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 64 Q C -0.367 175.625 176.000 -0.013 0.000 1.045 64 Q CA -0.606 55.190 55.803 -0.012 0.000 0.811 64 Q CB 1.967 30.695 28.738 -0.016 0.000 1.305 64 Q HN 0.191 nan 8.270 nan 0.000 0.447 65 S N 1.278 116.969 115.700 -0.015 0.000 2.549 65 S HA 0.234 4.704 4.470 0.000 0.000 0.286 65 S C -0.127 174.458 174.600 -0.025 0.000 1.314 65 S CA -0.361 57.830 58.200 -0.015 0.000 1.062 65 S CB 0.448 63.638 63.200 -0.017 0.000 0.865 65 S HN 0.335 nan 8.310 nan 0.000 0.498 66 V N 3.582 123.484 119.914 -0.019 0.000 2.823 66 V HA 0.558 4.678 4.120 0.000 0.000 0.312 66 V C -0.232 175.852 176.094 -0.017 0.000 1.072 66 V CA -0.747 61.535 62.300 -0.029 0.000 0.937 66 V CB 2.155 33.965 31.823 -0.023 0.000 1.013 66 V HN 0.630 nan 8.190 nan 0.000 0.430 67 V N 4.869 124.764 119.914 -0.031 0.000 2.581 67 V HA 0.716 4.837 4.120 0.000 0.000 0.303 67 V C -0.800 175.301 176.094 0.011 0.000 1.041 67 V CA -0.244 62.052 62.300 -0.007 0.000 0.907 67 V CB 2.187 33.996 31.823 -0.023 0.000 0.994 67 V HN 0.646 nan 8.190 nan 0.000 0.442 68 V N 5.538 125.482 119.914 0.051 0.000 2.487 68 V HA 0.557 4.677 4.120 0.000 0.000 0.298 68 V C -0.373 175.775 176.094 0.089 0.000 1.028 68 V CA -0.515 61.821 62.300 0.060 0.000 0.860 68 V CB 1.321 33.173 31.823 0.048 0.000 0.991 68 V HN 1.015 nan 8.190 nan 0.000 0.427 69 C N 4.966 124.320 119.300 0.091 0.000 2.551 69 C HA 0.707 5.167 4.460 0.000 0.000 0.332 69 C C 0.566 175.639 174.990 0.139 0.000 1.139 69 C CA -0.356 58.734 59.018 0.119 0.000 1.328 69 C CB 1.081 28.887 27.740 0.109 0.000 1.903 69 C HN 1.068 nan 8.230 nan 0.000 0.459 70 S N 3.348 119.144 115.700 0.160 0.000 2.593 70 S HA 0.368 4.838 4.470 0.000 0.000 0.269 70 S C 0.919 175.648 174.600 0.215 0.000 1.334 70 S CA 0.415 58.700 58.200 0.141 0.000 1.015 70 S CB 1.231 64.490 63.200 0.100 0.000 0.912 70 S HN 1.058 nan 8.310 nan 0.000 0.541 71 T N -1.895 112.747 114.554 0.147 0.000 3.001 71 T HA 0.525 4.875 4.350 0.000 0.000 0.251 71 T C 1.217 175.971 174.700 0.091 0.000 1.040 71 T CA 0.304 62.514 62.100 0.182 0.000 0.985 71 T CB -0.880 68.052 68.868 0.106 0.000 1.011 71 T HN 1.839 nan 8.240 nan 0.000 0.509 72 G N 1.702 110.497 108.800 -0.008 0.000 2.697 72 G HA2 -0.158 3.803 3.960 0.000 0.000 0.240 72 G HA3 -0.158 3.803 3.960 0.000 0.000 0.240 72 G C -0.574 174.311 174.900 -0.025 0.000 1.346 72 G CA -0.324 44.736 45.100 -0.068 0.000 0.887 72 G HN 0.653 nan 8.290 nan 0.000 0.569 73 I N 2.104 122.653 120.570 -0.035 0.000 2.353 73 I HA 0.579 4.749 4.170 0.000 0.000 0.293 73 I C 0.970 177.082 176.117 -0.007 0.000 0.992 73 I CA 0.774 62.064 61.300 -0.017 0.000 1.268 73 I CB 0.954 38.938 38.000 -0.028 0.000 1.387 73 I HN 2.026 nan 8.210 nan 0.000 0.478 74 G N 3.763 112.566 108.800 0.005 0.000 2.662 74 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 74 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 74 G C 0.556 175.460 174.900 0.007 0.000 1.271 74 G CA -0.441 44.663 45.100 0.007 0.000 0.816 74 G HN 0.943 nan 8.290 nan 0.000 0.608 75 G N 0.246 109.049 108.800 0.005 0.000 2.440 75 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 75 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 75 G C 0.118 175.019 174.900 0.003 0.000 1.154 75 G CA 2.156 47.259 45.100 0.004 0.000 0.767 75 G HN 0.694 nan 8.290 nan 0.000 0.552 76 P HA -0.068 nan 4.420 nan 0.000 0.216 76 P C 2.278 179.584 177.300 0.010 0.000 1.153 76 P CA 1.759 64.844 63.100 -0.025 0.000 0.848 76 P CB -0.069 31.606 31.700 -0.041 0.000 0.787 77 S N -1.023 114.692 115.700 0.026 0.000 2.368 77 S HA -0.144 4.326 4.470 0.000 0.000 0.224 77 S C 2.023 176.718 174.600 0.158 0.000 1.029 77 S CA 2.210 60.460 58.200 0.084 0.000 0.988 77 S CB -1.395 61.812 63.200 0.012 0.000 0.838 77 S HN 0.314 nan 8.310 nan 0.000 0.462 78 T N 0.122 114.723 114.554 0.079 0.000 2.812 78 T HA -0.086 4.264 4.350 0.000 0.000 0.264 78 T C 2.121 176.811 174.700 -0.016 0.000 1.042 78 T CA 1.791 63.920 62.100 0.049 0.000 1.140 78 T CB -1.076 67.792 68.868 0.000 0.000 0.870 78 T HN 0.533 nan 8.240 nan 0.000 0.445 79 S N 1.950 117.645 115.700 -0.008 0.000 2.387 79 S HA -0.097 4.373 4.470 0.000 0.000 0.230 79 S C 2.081 176.673 174.600 -0.014 0.000 1.035 79 S CA 1.286 59.485 58.200 -0.001 0.000 1.014 79 S CB -1.047 62.240 63.200 0.144 0.000 0.836 79 S HN 0.612 nan 8.310 nan 0.000 0.466 80 I N 2.193 122.748 120.570 -0.025 0.000 2.202 80 I HA -0.120 4.050 4.170 0.000 0.000 0.242 80 I C 3.110 179.126 176.117 -0.168 0.000 1.091 80 I CA 1.136 62.377 61.300 -0.097 0.000 1.368 80 I CB -0.700 37.182 38.000 -0.196 0.000 1.058 80 I HN 0.448 nan 8.210 nan 0.000 0.410 81 A N 0.441 123.134 122.820 -0.211 0.000 1.877 81 A HA -0.143 4.177 4.320 0.000 0.000 0.216 81 A C 2.430 179.945 177.584 -0.114 0.000 1.186 81 A CA 1.694 53.574 52.037 -0.261 0.000 0.620 81 A CB -0.969 17.944 19.000 -0.146 0.000 0.822 81 A HN 0.225 nan 8.150 nan 0.000 0.443 82 V N 0.284 120.097 119.914 -0.168 0.000 2.287 82 V HA -0.270 3.850 4.120 0.000 0.000 0.248 82 V C 2.649 178.635 176.094 -0.180 0.000 1.053 82 V CA 2.519 64.608 62.300 -0.351 0.000 1.027 82 V CB -0.803 30.653 31.823 -0.610 0.000 0.646 82 V HN 0.756 nan 8.190 nan 0.000 0.447 83 E N 0.827 120.957 120.200 -0.116 0.000 2.058 83 E HA -0.251 4.099 4.350 0.000 0.000 0.194 83 E C 2.088 178.701 176.600 0.021 0.000 0.997 83 E CA 2.075 58.460 56.400 -0.025 0.000 0.801 83 E CB -0.292 29.424 29.700 0.026 0.000 0.746 83 E HN 0.698 nan 8.360 nan 0.000 0.450 84 E N -0.246 119.958 120.200 0.007 0.000 2.112 84 E HA -0.067 4.283 4.350 0.000 0.000 0.190 84 E C 2.307 178.936 176.600 0.049 0.000 0.979 84 E CA 0.773 57.190 56.400 0.029 0.000 0.814 84 E CB -0.102 29.605 29.700 0.011 0.000 0.762 84 E HN 0.299 nan 8.360 nan 0.000 0.460 85 L N 0.772 122.043 121.223 0.081 0.000 2.083 85 L HA -0.166 4.174 4.340 0.000 0.000 0.209 85 L C 2.580 179.558 176.870 0.180 0.000 1.083 85 L CA 0.974 55.903 54.840 0.148 0.000 0.752 85 L CB -0.412 41.819 42.059 0.287 0.000 0.899 85 L HN 0.137 nan 8.230 nan 0.000 0.433 86 A N -0.600 122.364 122.820 0.240 0.000 1.933 86 A HA -0.240 4.080 4.320 0.000 0.000 0.218 86 A C 2.195 179.837 177.584 0.098 0.000 1.175 86 A CA 1.381 53.538 52.037 0.200 0.000 0.628 86 A CB -0.426 18.676 19.000 0.169 0.000 0.814 86 A HN 0.462 nan 8.150 nan 0.000 0.444 87 Q N -0.715 119.130 119.800 0.075 0.000 2.226 87 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 87 Q C 1.104 177.128 176.000 0.040 0.000 0.975 87 Q CA 0.892 56.726 55.803 0.052 0.000 0.866 87 Q CB -0.200 28.567 28.738 0.048 0.000 0.915 87 Q HN 0.646 nan 8.270 nan 0.000 0.440 88 L N -0.899 120.348 121.223 0.041 0.000 2.685 88 L HA 0.221 4.561 4.340 0.000 0.000 0.233 88 L C 0.867 177.744 176.870 0.011 0.000 1.173 88 L CA 0.260 55.114 54.840 0.022 0.000 0.961 88 L CB 0.230 42.299 42.059 0.016 0.000 1.217 88 L HN 0.370 nan 8.230 nan 0.000 0.478 89 G N -0.394 108.417 108.800 0.018 0.000 2.176 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 89 G C 0.232 175.118 174.900 -0.023 0.000 0.986 89 G CA -0.152 44.949 45.100 0.001 0.000 0.643 89 G HN 0.079 nan 8.290 nan 0.000 0.522 90 V N 1.553 121.447 119.914 -0.033 0.000 2.637 90 V HA 0.463 4.583 4.120 0.000 0.000 0.296 90 V C 1.382 177.396 176.094 -0.133 0.000 1.046 90 V CA 0.162 62.366 62.300 -0.161 0.000 1.066 90 V CB 1.444 33.090 31.823 -0.294 0.000 0.968 90 V HN 0.335 nan 8.190 nan 0.000 0.483 91 R N 1.671 122.047 120.500 -0.206 0.000 2.469 91 R HA 0.224 4.564 4.340 0.000 0.000 0.250 91 R C 0.008 176.256 176.300 -0.087 0.000 0.909 91 R CA 0.111 56.176 56.100 -0.059 0.000 1.050 91 R CB 0.973 31.260 30.300 -0.021 0.000 1.256 91 R HN 0.663 nan 8.270 nan 0.000 0.550 92 T N 1.180 115.536 114.554 -0.331 0.000 2.881 92 T HA 0.588 4.938 4.350 0.000 0.000 0.290 92 T C -1.046 173.373 174.700 -0.468 0.000 1.000 92 T CA -0.299 61.674 62.100 -0.212 0.000 0.978 92 T CB 1.359 70.155 68.868 -0.120 0.000 0.997 92 T HN -0.166 nan 8.240 nan 0.000 0.443 93 F N 2.727 122.668 119.950 -0.016 0.000 2.477 93 F HA 0.586 5.113 4.527 0.000 0.000 0.335 93 F C -0.693 175.097 175.800 -0.016 0.000 1.130 93 F CA -1.111 56.879 58.000 -0.017 0.000 0.948 93 F CB 1.368 40.353 39.000 -0.026 0.000 1.154 93 F HN 0.201 nan 8.300 nan 0.000 0.439 94 L N 4.007 125.298 121.223 0.113 0.000 2.295 94 L HA 0.471 4.811 4.340 0.000 0.000 0.281 94 L C -0.091 176.820 176.870 0.069 0.000 1.018 94 L CA -0.681 54.198 54.840 0.065 0.000 0.841 94 L CB 1.239 43.309 42.059 0.018 0.000 1.218 94 L HN 0.479 nan 8.230 nan 0.000 0.424 95 R N 2.692 123.230 120.500 0.062 0.000 2.308 95 R HA 0.686 5.026 4.340 0.000 0.000 0.305 95 R C -1.207 175.110 176.300 0.028 0.000 1.053 95 R CA -0.210 55.919 56.100 0.048 0.000 0.957 95 R CB 1.317 31.640 30.300 0.038 0.000 1.022 95 R HN 0.391 nan 8.270 nan 0.000 0.461 96 V N 4.417 124.346 119.914 0.025 0.000 2.680 96 V HA 0.967 5.087 4.120 0.000 0.000 0.309 96 V C -0.385 175.718 176.094 0.015 0.000 1.052 96 V CA 0.266 62.575 62.300 0.015 0.000 0.908 96 V CB 1.665 33.493 31.823 0.008 0.000 1.001 96 V HN 0.990 nan 8.190 nan 0.000 0.431 97 G N 3.187 111.995 108.800 0.013 0.000 2.561 97 G HA2 0.637 4.597 3.960 0.000 0.000 0.310 97 G HA3 0.637 4.597 3.960 0.000 0.000 0.310 97 G C -0.687 174.223 174.900 0.016 0.000 1.292 97 G CA 0.116 45.225 45.100 0.015 0.000 0.811 97 G HN 1.141 nan 8.290 nan 0.000 0.482 98 T N -2.460 112.107 114.554 0.022 0.000 2.885 98 T HA 0.752 5.102 4.350 0.000 0.000 0.285 98 T C -0.446 174.275 174.700 0.036 0.000 1.019 98 T CA -0.519 61.597 62.100 0.027 0.000 1.010 98 T CB 2.081 70.966 68.868 0.029 0.000 1.022 98 T HN 0.973 nan 8.240 nan 0.000 0.466 99 T N 0.271 114.845 114.554 0.033 0.000 2.868 99 T HA 0.682 5.032 4.350 0.000 0.000 0.306 99 T C -0.402 174.318 174.700 0.033 0.000 1.224 99 T CA -0.480 61.642 62.100 0.036 0.000 1.012 99 T CB 1.435 70.314 68.868 0.019 0.000 1.221 99 T HN 1.124 nan 8.240 nan 0.000 0.499 100 G N 1.762 110.588 108.800 0.044 0.000 2.377 100 G HA2 0.618 4.578 3.960 0.000 0.000 0.316 100 G HA3 0.618 4.578 3.960 0.000 0.000 0.316 100 G C 0.168 175.083 174.900 0.025 0.000 1.115 100 G CA -0.178 44.945 45.100 0.039 0.000 0.952 100 G HN 0.994 nan 8.290 nan 0.000 0.441 101 A N 2.329 125.139 122.820 -0.017 0.000 2.445 101 A HA 0.476 4.796 4.320 0.000 0.000 0.242 101 A C 1.149 178.706 177.584 -0.045 0.000 1.075 101 A CA -0.028 51.967 52.037 -0.070 0.000 0.777 101 A CB 0.152 19.085 19.000 -0.111 0.000 1.013 101 A HN 1.357 nan 8.150 nan 0.000 0.493 102 I N -2.300 118.222 120.570 -0.080 0.000 4.338 102 I HA 0.241 4.411 4.170 0.000 0.000 0.329 102 I C -0.192 175.897 176.117 -0.046 0.000 1.378 102 I CA -0.347 60.932 61.300 -0.035 0.000 1.170 102 I CB 0.221 38.199 38.000 -0.037 0.000 1.206 102 I HN 0.351 nan 8.210 nan 0.000 0.432 103 Q N 2.187 121.920 119.800 -0.111 0.000 2.241 103 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 103 Q C -1.931 174.003 176.000 -0.110 0.000 0.917 103 Q CA -1.970 53.775 55.803 -0.095 0.000 0.919 103 Q CB 1.742 30.368 28.738 -0.187 0.000 1.237 103 Q HN 0.002 nan 8.270 nan 0.000 0.434 104 P HA -0.164 nan 4.420 nan 0.000 0.218 104 P C 0.899 178.214 177.300 0.024 0.000 1.149 104 P CA 1.385 64.498 63.100 0.022 0.000 0.817 104 P CB 0.073 31.811 31.700 0.063 0.000 0.785 105 H N -1.726 117.325 119.070 -0.033 0.000 2.555 105 H HA 0.101 4.657 4.556 0.000 0.000 0.269 105 H C -0.046 175.258 175.328 -0.040 0.000 0.988 105 H CA 0.293 56.330 56.048 -0.018 0.000 1.178 105 H CB -0.733 29.029 29.762 0.000 0.000 1.373 105 H HN -0.069 nan 8.280 nan 0.000 0.588 106 V N 3.462 123.085 119.914 -0.484 0.000 2.383 106 V HA 0.121 4.241 4.120 0.000 0.000 0.275 106 V C -0.021 175.987 176.094 -0.144 0.000 1.036 106 V CA -0.852 61.199 62.300 -0.415 0.000 0.889 106 V CB 1.197 32.653 31.823 -0.611 0.000 0.985 106 V HN 0.357 nan 8.190 nan 0.000 0.459 107 N N 2.856 121.539 118.700 -0.028 0.000 2.487 107 N HA 0.379 5.119 4.740 0.000 0.000 0.292 107 N C -0.328 175.186 175.510 0.006 0.000 1.108 107 N CA -0.533 52.518 53.050 0.001 0.000 0.956 107 N CB 2.204 40.710 38.487 0.031 0.000 1.176 107 N HN 0.364 nan 8.380 nan 0.000 0.484 108 V N 1.330 121.247 119.914 0.004 0.000 2.584 108 V HA 0.153 4.273 4.120 0.000 0.000 0.303 108 V C 1.478 177.581 176.094 0.016 0.000 1.035 108 V CA 1.713 64.018 62.300 0.009 0.000 1.172 108 V CB 0.047 31.877 31.823 0.010 0.000 0.896 108 V HN 1.085 nan 8.190 nan 0.000 0.486 109 G N 3.882 112.693 108.800 0.018 0.000 2.238 109 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 109 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 109 G C 0.021 174.936 174.900 0.026 0.000 0.996 109 G CA 0.013 45.125 45.100 0.019 0.000 0.632 109 G HN 0.651 nan 8.290 nan 0.000 0.503 113 V N 4.407 124.331 119.914 0.017 0.000 2.347 113 V HA 0.309 4.429 4.120 0.000 0.000 0.280 113 V C 0.437 176.526 176.094 -0.008 0.000 1.021 113 V CA -0.355 61.941 62.300 -0.007 0.000 0.847 113 V CB 1.592 33.399 31.823 -0.026 0.000 0.990 113 V HN 0.720 nan 8.190 nan 0.000 0.444 114 T N 3.742 118.288 114.554 -0.013 0.000 2.834 114 T HA 0.127 4.477 4.350 0.000 0.000 0.298 114 T C 1.336 176.027 174.700 -0.015 0.000 0.966 114 T CA 0.421 62.511 62.100 -0.017 0.000 1.141 114 T CB 0.856 69.711 68.868 -0.021 0.000 0.905 114 T HN 0.969 nan 8.240 nan 0.000 0.535 115 T N 0.291 114.839 114.554 -0.010 0.000 3.065 115 T HA 0.447 4.797 4.350 0.000 0.000 0.252 115 T C 0.872 175.575 174.700 0.005 0.000 1.099 115 T CA 0.075 62.177 62.100 0.003 0.000 1.063 115 T CB 0.310 69.188 68.868 0.016 0.000 0.948 115 T HN 0.795 nan 8.240 nan 0.000 0.506 116 G N -0.276 108.517 108.800 -0.012 0.000 2.519 116 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 116 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 116 G C -1.652 173.223 174.900 -0.043 0.000 1.507 116 G CA -0.781 44.309 45.100 -0.018 0.000 0.806 116 G HN 0.161 nan 8.290 nan 0.000 0.523 117 S N -0.550 115.124 115.700 -0.044 0.000 2.500 117 S HA 0.600 5.070 4.470 0.000 0.000 0.301 117 S C 0.190 174.732 174.600 -0.098 0.000 1.092 117 S CA -0.622 57.533 58.200 -0.076 0.000 1.030 117 S CB 1.858 65.028 63.200 -0.050 0.000 1.031 117 S HN 0.814 nan 8.310 nan 0.000 0.483 118 V N 3.587 123.387 119.914 -0.190 0.000 2.529 118 V HA 0.133 4.253 4.120 0.000 0.000 0.292 118 V C 0.724 176.736 176.094 -0.137 0.000 1.028 118 V CA 0.148 62.305 62.300 -0.239 0.000 1.074 118 V CB -0.226 31.250 31.823 -0.578 0.000 0.958 118 V HN 0.718 nan 8.190 nan 0.000 0.481 119 R N 5.030 125.502 120.500 -0.047 0.000 3.235 119 R HA 0.333 4.673 4.340 0.000 0.000 0.232 119 R C 0.110 176.451 176.300 0.068 0.000 1.475 119 R CA -0.159 55.955 56.100 0.023 0.000 1.405 119 R CB 0.033 30.369 30.300 0.060 0.000 1.266 119 R HN 0.679 nan 8.270 nan 0.000 0.650 120 L N 1.538 122.809 121.223 0.078 0.000 2.783 120 L HA 0.100 4.440 4.340 0.000 0.000 0.236 120 L C 0.557 177.527 176.870 0.167 0.000 1.225 120 L CA -0.203 54.759 54.840 0.202 0.000 1.026 120 L CB -0.737 41.500 42.059 0.296 0.000 1.314 120 L HN 0.483 nan 8.230 nan 0.000 0.489 121 D N -0.950 119.517 120.400 0.112 0.000 2.589 121 D HA 0.323 4.963 4.640 0.000 0.000 0.268 121 D C 0.823 177.181 176.300 0.096 0.000 1.182 121 D CA -0.048 54.003 54.000 0.086 0.000 1.087 121 D CB 1.514 42.349 40.800 0.058 0.000 1.186 121 D HN -0.080 nan 8.370 nan 0.000 0.620 122 G N -1.582 107.259 108.800 0.068 0.000 2.659 122 G HA2 0.274 4.234 3.960 0.000 0.000 0.197 122 G HA3 0.274 4.234 3.960 0.000 0.000 0.197 122 G C 1.240 176.173 174.900 0.055 0.000 1.099 122 G CA 0.639 45.785 45.100 0.077 0.000 0.759 122 G HN 0.615 nan 8.290 nan 0.000 0.715 123 A N 1.775 124.580 122.820 -0.024 0.000 2.015 123 A HA 0.037 4.357 4.320 0.000 0.000 0.219 123 A C 2.634 180.310 177.584 0.152 0.000 1.163 123 A CA 2.373 54.352 52.037 -0.098 0.000 0.646 123 A CB -0.629 18.337 19.000 -0.056 0.000 0.806 123 A HN 0.843 nan 8.150 nan 0.000 0.448 124 S N 0.276 116.079 115.700 0.173 0.000 2.400 124 S HA -0.134 4.336 4.470 0.000 0.000 0.232 124 S C 1.680 176.427 174.600 0.244 0.000 1.025 124 S CA 1.533 59.873 58.200 0.233 0.000 0.993 124 S CB -0.742 62.545 63.200 0.146 0.000 0.808 124 S HN 0.466 nan 8.310 nan 0.000 0.478 125 L N 0.613 121.956 121.223 0.200 0.000 2.465 125 L HA 0.056 4.396 4.340 0.000 0.000 0.224 125 L C 2.346 179.267 176.870 0.085 0.000 1.145 125 L CA 0.863 55.790 54.840 0.146 0.000 0.834 125 L CB -0.638 41.502 42.059 0.134 0.000 0.944 125 L HN 0.487 nan 8.230 nan 0.000 0.451 126 H N -1.628 117.366 119.070 -0.127 0.000 2.551 126 H HA 0.026 4.582 4.556 0.000 0.000 0.266 126 H C 1.297 176.233 175.328 -0.654 0.000 0.977 126 H CA 0.804 56.617 56.048 -0.390 0.000 1.163 126 H CB 0.460 29.914 29.762 -0.513 0.000 1.381 126 H HN 0.364 nan 8.280 nan 0.000 0.581 127 F N -0.478 119.488 119.950 0.027 0.000 2.711 127 F HA 0.429 4.956 4.527 0.000 0.000 0.296 127 F C 0.856 176.562 175.800 -0.157 0.000 1.096 127 F CA -0.011 57.947 58.000 -0.071 0.000 1.280 127 F CB 1.057 40.003 39.000 -0.090 0.000 1.060 127 F HN -0.040 nan 8.300 nan 0.000 0.608 128 A N 0.304 123.141 122.820 0.030 0.000 2.604 128 A HA 0.643 4.963 4.320 0.000 0.000 0.295 128 A C -2.708 174.896 177.584 0.033 0.000 1.067 128 A CA -1.330 50.659 52.037 -0.079 0.000 0.683 128 A CB 0.605 19.382 19.000 -0.373 0.000 1.281 128 A HN -0.167 nan 8.150 nan 0.000 0.407 132 F N 4.589 124.558 119.950 0.032 0.000 2.443 132 F HA 0.386 4.913 4.527 0.000 0.000 0.353 132 F C -2.067 173.750 175.800 0.028 0.000 1.101 132 F CA -2.099 55.920 58.000 0.031 0.000 1.226 132 F CB 0.742 39.767 39.000 0.041 0.000 1.140 132 F HN -0.230 nan 8.300 nan 0.000 0.557 133 P HA 0.229 nan 4.420 nan 0.000 0.285 133 P C -1.538 175.773 177.300 0.019 0.000 1.259 133 P CA -0.483 62.526 63.100 -0.153 0.000 0.794 133 P CB 1.372 32.917 31.700 -0.258 0.000 0.940 134 A N 3.976 126.836 122.820 0.067 0.000 2.798 134 A HA 0.479 4.799 4.320 0.000 0.000 0.316 134 A C 0.370 177.981 177.584 0.045 0.000 1.506 134 A CA -0.402 51.692 52.037 0.096 0.000 1.162 134 A CB -0.774 18.264 19.000 0.063 0.000 1.138 134 A HN 0.423 nan 8.150 nan 0.000 0.532 135 V N 0.223 120.170 119.914 0.055 0.000 2.864 135 V HA 0.773 4.893 4.120 0.000 0.000 0.314 135 V C -2.636 173.491 176.094 0.054 0.000 1.073 135 V CA -2.450 59.871 62.300 0.035 0.000 0.956 135 V CB 1.858 33.690 31.823 0.013 0.000 1.023 135 V HN 0.566 nan 8.190 nan 0.000 0.435 136 P HA 0.198 nan 4.420 nan 0.000 0.278 136 P C -0.716 176.628 177.300 0.074 0.000 1.258 136 P CA -0.181 62.947 63.100 0.046 0.000 0.811 136 P CB 0.886 32.598 31.700 0.019 0.000 1.063 137 D N 0.799 121.243 120.400 0.073 0.000 2.424 137 D HA -0.057 4.583 4.640 0.000 0.000 0.244 137 D C 0.599 176.963 176.300 0.107 0.000 1.134 137 D CA -0.197 53.862 54.000 0.100 0.000 0.881 137 D CB 0.404 41.255 40.800 0.084 0.000 1.191 137 D HN 0.178 nan 8.370 nan 0.000 0.445 138 F N 3.579 123.537 119.950 0.014 0.000 2.134 138 F HA -0.200 4.327 4.527 0.000 0.000 0.299 138 F C 1.812 177.617 175.800 0.008 0.000 1.097 138 F CA 1.416 59.421 58.000 0.008 0.000 1.264 138 F CB 0.123 39.126 39.000 0.005 0.000 1.001 138 F HN 0.407 nan 8.300 nan 0.000 0.479 139 D N -0.189 120.277 120.400 0.111 0.000 2.123 139 D HA -0.167 4.473 4.640 0.000 0.000 0.196 139 D C 2.520 178.785 176.300 -0.058 0.000 0.992 139 D CA 1.582 55.594 54.000 0.020 0.000 0.833 139 D CB -0.590 40.246 40.800 0.061 0.000 0.954 139 D HN 0.230 nan 8.370 nan 0.000 0.455 140 V N 1.292 121.184 119.914 -0.038 0.000 2.379 140 V HA -0.174 3.946 4.120 0.000 0.000 0.245 140 V C 2.533 178.574 176.094 -0.087 0.000 1.044 140 V CA 1.636 63.911 62.300 -0.041 0.000 1.036 140 V CB -0.733 31.088 31.823 -0.003 0.000 0.664 140 V HN 0.172 nan 8.190 nan 0.000 0.453 141 A N -0.141 122.599 122.820 -0.135 0.000 1.902 141 A HA -0.226 4.094 4.320 0.000 0.000 0.217 141 A C 2.394 179.839 177.584 -0.232 0.000 1.181 141 A CA 2.533 54.465 52.037 -0.175 0.000 0.623 141 A CB -0.958 17.913 19.000 -0.214 0.000 0.818 141 A HN 0.505 nan 8.150 nan 0.000 0.443 142 T N 0.504 114.855 114.554 -0.339 0.000 2.708 142 T HA 0.179 4.529 4.350 0.000 0.000 0.266 142 T C 1.375 175.984 174.700 -0.151 0.000 1.037 142 T CA 0.926 62.848 62.100 -0.297 0.000 1.146 142 T CB -0.566 68.098 68.868 -0.340 0.000 0.865 142 T HN 0.670 nan 8.240 nan 0.000 0.435 146 A N 1.553 124.340 122.820 -0.056 0.000 1.898 146 A HA 0.102 4.422 4.320 0.000 0.000 0.216 146 A C 2.199 179.762 177.584 -0.035 0.000 1.181 146 A CA 2.004 54.016 52.037 -0.042 0.000 0.620 146 A CB -0.597 18.379 19.000 -0.039 0.000 0.819 146 A HN 0.454 nan 8.150 nan 0.000 0.442 147 A N -0.240 122.560 122.820 -0.035 0.000 1.930 147 A HA 0.226 4.546 4.320 0.000 0.000 0.217 147 A C 2.446 180.013 177.584 -0.027 0.000 1.175 147 A CA 1.879 53.900 52.037 -0.028 0.000 0.627 147 A CB -0.827 18.157 19.000 -0.026 0.000 0.815 147 A HN 0.930 nan 8.150 nan 0.000 0.443 148 A N -0.566 122.234 122.820 -0.032 0.000 1.854 148 A HA -0.166 4.154 4.320 0.000 0.000 0.214 148 A C 2.127 179.691 177.584 -0.034 0.000 1.192 148 A CA 1.505 53.523 52.037 -0.031 0.000 0.611 148 A CB -0.611 18.367 19.000 -0.035 0.000 0.832 148 A HN 0.608 nan 8.150 nan 0.000 0.442 149 Q N -0.397 119.380 119.800 -0.039 0.000 2.061 149 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 149 Q C 1.906 177.889 176.000 -0.029 0.000 0.984 149 Q CA 1.766 57.546 55.803 -0.039 0.000 0.846 149 Q CB -0.254 28.461 28.738 -0.038 0.000 0.902 149 Q HN 0.760 nan 8.270 nan 0.000 0.421 150 E N 0.439 120.624 120.200 -0.026 0.000 2.268 150 E HA -0.122 4.228 4.350 0.000 0.000 0.195 150 E C 1.841 178.431 176.600 -0.018 0.000 0.995 150 E CA 1.105 57.492 56.400 -0.020 0.000 0.836 150 E CB 0.033 29.722 29.700 -0.019 0.000 0.763 150 E HN 0.285 nan 8.360 nan 0.000 0.491 151 S N -0.782 114.907 115.700 -0.019 0.000 2.603 151 S HA 0.123 4.593 4.470 0.000 0.000 0.220 151 S C 1.576 176.166 174.600 -0.016 0.000 0.967 151 S CA 0.350 58.541 58.200 -0.016 0.000 0.920 151 S CB 0.273 63.464 63.200 -0.016 0.000 0.773 151 S HN 0.356 nan 8.310 nan 0.000 0.529 152 G N 0.429 109.218 108.800 -0.018 0.000 2.179 152 G HA2 -0.146 3.814 3.960 0.000 0.000 0.260 152 G HA3 -0.146 3.814 3.960 0.000 0.000 0.260 152 G C 0.301 175.189 174.900 -0.021 0.000 0.977 152 G CA 0.037 45.127 45.100 -0.018 0.000 0.641 152 G HN 1.275 nan 8.290 nan 0.000 0.533 153 A N 0.019 122.824 122.820 -0.025 0.000 2.287 153 A HA 0.737 5.057 4.320 0.000 0.000 0.273 153 A C 0.847 178.402 177.584 -0.048 0.000 1.091 153 A CA 0.843 52.864 52.037 -0.028 0.000 0.817 153 A CB 0.316 19.302 19.000 -0.023 0.000 1.069 153 A HN 1.114 nan 8.150 nan 0.000 0.492 154 T N 0.718 115.238 114.554 -0.056 0.000 2.794 154 T HA 0.475 4.825 4.350 0.000 0.000 0.296 154 T C -0.151 174.431 174.700 -0.196 0.000 0.949 154 T CA -0.427 61.602 62.100 -0.119 0.000 1.101 154 T CB 0.537 69.353 68.868 -0.087 0.000 0.905 154 T HN 0.437 nan 8.240 nan 0.000 0.516 155 V N 4.628 124.377 119.914 -0.275 0.000 2.459 155 V HA 0.434 4.554 4.120 0.000 0.000 0.295 155 V C -0.050 175.801 176.094 -0.406 0.000 1.029 155 V CA -0.908 61.248 62.300 -0.241 0.000 0.874 155 V CB 1.126 32.876 31.823 -0.121 0.000 0.985 155 V HN 0.891 nan 8.190 nan 0.000 0.438 159 V N 0.677 120.575 119.914 -0.027 0.000 2.614 159 V HA 0.507 4.627 4.120 0.000 0.000 0.291 159 V C 0.461 176.489 176.094 -0.109 0.000 1.049 159 V CA 0.133 62.395 62.300 -0.064 0.000 1.038 159 V CB 1.245 33.028 31.823 -0.066 0.000 0.980 159 V HN 0.746 nan 8.190 nan 0.000 0.481 160 T N 4.033 118.510 114.554 -0.128 0.000 2.823 160 T HA 0.618 4.968 4.350 0.000 0.000 0.279 160 T C 0.040 174.590 174.700 -0.250 0.000 0.998 160 T CA -0.268 61.731 62.100 -0.169 0.000 0.994 160 T CB 1.566 70.373 68.868 -0.102 0.000 0.960 160 T HN 0.900 nan 8.240 nan 0.000 0.448 161 A N 2.452 125.044 122.820 -0.379 0.000 2.302 161 A HA 0.565 4.885 4.320 0.000 0.000 0.295 161 A C 0.485 177.987 177.584 -0.137 0.000 1.235 161 A CA -0.431 51.332 52.037 -0.456 0.000 0.876 161 A CB 0.226 18.705 19.000 -0.869 0.000 1.133 161 A HN 0.640 nan 8.150 nan 0.000 0.533 162 S N 2.390 118.033 115.700 -0.095 0.000 2.423 162 S HA 0.462 4.932 4.470 0.000 0.000 0.317 162 S C 0.053 174.669 174.600 0.028 0.000 1.065 162 S CA -0.315 57.882 58.200 -0.007 0.000 1.111 162 S CB 0.184 63.373 63.200 -0.019 0.000 0.968 162 S HN 0.909 nan 8.310 nan 0.000 0.474 163 S N 3.430 119.156 115.700 0.043 0.000 2.489 163 S HA 0.309 4.779 4.470 0.000 0.000 0.291 163 S C 0.611 175.194 174.600 -0.028 0.000 1.151 163 S CA -0.632 57.561 58.200 -0.012 0.000 1.082 163 S CB 1.050 64.172 63.200 -0.131 0.000 1.019 163 S HN 0.723 nan 8.310 nan 0.000 0.492 164 D N 2.181 122.572 120.400 -0.014 0.000 2.350 164 D HA 0.056 4.697 4.640 0.000 0.000 0.216 164 D C 0.858 177.144 176.300 -0.023 0.000 0.968 164 D CA 1.002 55.000 54.000 -0.003 0.000 0.894 164 D CB 0.109 40.927 40.800 0.030 0.000 0.909 164 D HN 0.724 nan 8.370 nan 0.000 0.520 165 T N -4.218 110.284 114.554 -0.087 0.000 2.916 165 T HA 0.304 4.654 4.350 0.000 0.000 0.292 165 T C 0.478 175.114 174.700 -0.107 0.000 1.055 165 T CA -0.905 61.160 62.100 -0.060 0.000 1.009 165 T CB 1.216 70.042 68.868 -0.071 0.000 1.118 165 T HN -0.107 nan 8.240 nan 0.000 0.497 166 F N -0.106 119.720 119.950 -0.207 0.000 2.473 166 F HA 0.224 4.751 4.527 0.000 0.000 0.294 166 F C 0.971 176.445 175.800 -0.543 0.000 1.103 166 F CA 0.624 58.387 58.000 -0.394 0.000 1.442 166 F CB 0.005 38.729 39.000 -0.460 0.000 1.097 166 F HN 0.679 nan 8.300 nan 0.000 0.547 167 Y N 0.622 120.866 120.300 -0.093 0.000 2.344 167 Y HA 0.160 4.711 4.550 0.000 0.000 0.261 167 Y C -0.529 175.191 175.900 -0.300 0.000 1.080 167 Y CA 0.365 58.370 58.100 -0.159 0.000 1.151 167 Y CB -1.856 36.602 38.460 -0.003 0.000 1.059 167 Y HN -0.234 nan 8.280 nan 0.000 0.490 168 P HA -0.079 nan 4.420 nan 0.000 0.218 168 P C 1.408 178.454 177.300 -0.423 0.000 1.149 168 P CA 2.132 65.105 63.100 -0.212 0.000 0.817 168 P CB -0.194 31.447 31.700 -0.100 0.000 0.785 169 G N -0.219 108.217 108.800 -0.606 0.000 2.598 169 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 169 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 169 G C 1.326 175.747 174.900 -0.799 0.000 1.131 169 G CA 0.191 44.628 45.100 -1.105 0.000 0.785 169 G HN 0.355 nan 8.290 nan 0.000 0.539 170 Q N -0.530 118.792 119.800 -0.798 0.000 2.188 170 Q HA 0.197 4.537 4.340 0.000 0.000 0.212 170 Q C 0.058 175.669 176.000 -0.648 0.000 0.846 170 Q CA -0.284 54.772 55.803 -1.244 0.000 0.989 170 Q CB 0.457 28.335 28.738 -1.434 0.000 1.114 170 Q HN 0.570 nan 8.270 nan 0.000 0.488 171 E N 1.540 121.505 120.200 -0.391 0.000 2.360 171 E HA -0.235 4.115 4.350 0.000 0.000 0.238 171 E C -0.898 175.509 176.600 -0.321 0.000 1.186 171 E CA 0.155 56.390 56.400 -0.275 0.000 0.719 171 E CB -0.346 29.348 29.700 -0.010 0.000 1.236 171 E HN 0.342 nan 8.360 nan 0.000 0.386 172 R N 0.047 120.348 120.500 -0.332 0.000 2.265 172 R HA 0.171 4.511 4.340 0.000 0.000 0.314 172 R C 0.344 176.518 176.300 -0.211 0.000 1.053 172 R CA -0.095 55.905 56.100 -0.167 0.000 0.931 172 R CB 0.437 30.697 30.300 -0.066 0.000 1.024 172 R HN 0.206 nan 8.270 nan 0.000 0.457 173 Y N -0.033 120.296 120.300 0.048 0.000 2.458 173 Y HA 0.054 4.604 4.550 0.000 0.000 0.254 173 Y C 0.311 176.239 175.900 0.047 0.000 1.120 173 Y CA -0.019 58.106 58.100 0.042 0.000 1.282 173 Y CB 0.585 39.060 38.460 0.025 0.000 1.109 173 Y HN 0.543 nan 8.280 nan 0.000 0.526 174 D N 1.284 121.798 120.400 0.191 0.000 2.608 174 D HA 0.120 4.760 4.640 0.000 0.000 0.224 174 D C 0.003 176.375 176.300 0.119 0.000 1.123 174 D CA 0.206 54.293 54.000 0.145 0.000 1.030 174 D CB 0.014 40.899 40.800 0.141 0.000 1.093 174 D HN 0.206 nan 8.370 nan 0.000 0.497 175 T N -2.928 111.668 114.554 0.070 0.000 2.778 175 T HA 0.209 4.559 4.350 0.000 0.000 0.293 175 T C 0.815 175.537 174.700 0.037 0.000 1.144 175 T CA -0.928 61.172 62.100 -0.000 0.000 1.010 175 T CB 0.432 69.275 68.868 -0.040 0.000 1.325 175 T HN 0.093 nan 8.240 nan 0.000 0.515 176 F N 1.599 121.483 119.950 -0.110 0.000 2.043 176 F HA -0.157 4.370 4.527 0.000 0.000 0.297 176 F C 2.649 178.430 175.800 -0.031 0.000 1.121 176 F CA 2.638 60.596 58.000 -0.069 0.000 1.199 176 F CB -0.349 38.601 39.000 -0.084 0.000 0.968 176 F HN 0.817 nan 8.300 nan 0.000 0.478 177 T N -2.721 111.695 114.554 -0.231 0.000 3.054 177 T HA 0.220 4.570 4.350 0.000 0.000 0.259 177 T C 1.711 176.326 174.700 -0.142 0.000 1.092 177 T CA 0.700 62.613 62.100 -0.311 0.000 1.121 177 T CB -0.319 68.475 68.868 -0.125 0.000 0.912 177 T HN 0.792 nan 8.240 nan 0.000 0.489 178 G N 1.645 110.421 108.800 -0.040 0.000 2.168 178 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 178 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 178 G C 0.087 175.076 174.900 0.148 0.000 0.997 178 G CA 0.229 45.366 45.100 0.062 0.000 0.708 178 G HN 0.722 nan 8.290 nan 0.000 0.520 179 R N -1.153 119.397 120.500 0.083 0.000 2.778 179 R HA 0.692 5.032 4.340 0.000 0.000 0.277 179 R C -0.765 175.560 176.300 0.042 0.000 0.977 179 R CA -0.820 55.348 56.100 0.113 0.000 0.950 179 R CB 2.506 32.841 30.300 0.058 0.000 1.165 179 R HN 0.082 nan 8.270 nan 0.000 0.474 180 V N 2.449 122.402 119.914 0.065 0.000 2.531 180 V HA 0.184 4.304 4.120 0.000 0.000 0.301 180 V C 0.075 176.224 176.094 0.092 0.000 1.034 180 V CA -0.861 61.429 62.300 -0.016 0.000 0.865 180 V CB 2.007 33.700 31.823 -0.217 0.000 0.995 180 V HN 0.530 nan 8.190 nan 0.000 0.424 181 V N 5.802 125.785 119.914 0.114 0.000 2.901 181 V HA 0.041 4.161 4.120 0.000 0.000 0.307 181 V C 1.853 178.018 176.094 0.117 0.000 1.084 181 V CA 0.766 63.139 62.300 0.122 0.000 1.184 181 V CB 0.898 32.811 31.823 0.149 0.000 0.941 181 V HN 0.973 nan 8.190 nan 0.000 0.493 182 R N 3.533 124.074 120.500 0.069 0.000 2.113 182 R HA -0.235 4.105 4.340 0.000 0.000 0.244 182 R C 2.329 178.623 176.300 -0.010 0.000 1.142 182 R CA 2.581 58.702 56.100 0.035 0.000 0.953 182 R CB -0.378 29.930 30.300 0.013 0.000 0.860 182 R HN 0.838 nan 8.270 nan 0.000 0.438 183 R N -0.635 119.824 120.500 -0.069 0.000 2.119 183 R HA -0.190 4.150 4.340 0.000 0.000 0.246 183 R C 1.256 177.339 176.300 -0.362 0.000 1.146 183 R CA 2.167 58.108 56.100 -0.264 0.000 0.962 183 R CB -0.247 29.799 30.300 -0.424 0.000 0.863 183 R HN 0.320 nan 8.270 nan 0.000 0.442 184 F N 0.363 120.341 119.950 0.046 0.000 2.695 184 F HA 0.242 4.769 4.527 0.000 0.000 0.303 184 F C 0.347 176.163 175.800 0.027 0.000 1.091 184 F CA -0.455 57.575 58.000 0.051 0.000 1.300 184 F CB 0.453 39.486 39.000 0.055 0.000 1.071 184 F HN -0.066 nan 8.300 nan 0.000 0.578 185 Q N 0.584 120.476 119.800 0.153 0.000 2.271 185 Q HA 0.302 4.642 4.340 0.000 0.000 0.273 185 Q C 1.222 177.273 176.000 0.085 0.000 1.051 185 Q CA 0.828 56.722 55.803 0.152 0.000 0.901 185 Q CB 0.672 29.485 28.738 0.125 0.000 1.174 185 Q HN 0.550 nan 8.270 nan 0.000 0.385 186 G N 1.961 110.826 108.800 0.107 0.000 2.179 186 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 186 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 186 G C 0.343 175.208 174.900 -0.059 0.000 0.977 186 G CA 0.324 45.439 45.100 0.025 0.000 0.641 186 G HN 0.718 nan 8.290 nan 0.000 0.533 190 E N 0.545 120.603 120.200 -0.237 0.000 2.038 190 E HA -0.181 4.169 4.350 0.000 0.000 0.195 190 E C 1.191 177.657 176.600 -0.224 0.000 1.000 190 E CA 2.141 58.335 56.400 -0.343 0.000 0.803 190 E CB -0.175 29.135 29.700 -0.649 0.000 0.750 190 E HN 0.489 nan 8.360 nan 0.000 0.448 191 W N 0.729 122.031 121.300 0.003 0.000 2.402 191 W HA -0.114 4.546 4.660 0.000 0.000 0.286 191 W C 2.593 179.072 176.519 -0.067 0.000 1.221 191 W CA 0.335 57.646 57.345 -0.056 0.000 1.257 191 W CB -0.114 29.254 29.460 -0.152 0.000 1.120 191 W HN 0.197 nan 8.180 nan 0.000 0.551 192 Q N 0.411 120.287 119.800 0.127 0.000 2.050 192 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 192 Q C 0.697 176.732 176.000 0.058 0.000 0.980 192 Q CA 0.964 56.809 55.803 0.070 0.000 0.840 192 Q CB -0.334 28.433 28.738 0.049 0.000 0.898 192 Q HN 0.126 nan 8.270 nan 0.000 0.424 196 V N 2.123 122.057 119.914 0.034 0.000 2.673 196 V HA 0.123 4.243 4.120 0.000 0.000 0.303 196 V C 1.790 177.831 176.094 -0.088 0.000 1.046 196 V CA 0.413 62.684 62.300 -0.048 0.000 1.126 196 V CB 1.321 33.091 31.823 -0.088 0.000 0.934 196 V HN 0.285 nan 8.190 nan 0.000 0.487 197 L N 3.729 124.880 121.223 -0.121 0.000 2.162 197 L HA 0.161 4.502 4.340 0.000 0.000 0.205 197 L C 0.844 177.605 176.870 -0.181 0.000 1.086 197 L CA 1.004 55.754 54.840 -0.149 0.000 0.778 197 L CB -0.157 41.820 42.059 -0.136 0.000 0.928 197 L HN 1.000 nan 8.230 nan 0.000 0.446 198 N N -2.804 115.769 118.700 -0.211 0.000 2.961 198 N HA 0.334 5.074 4.740 0.000 0.000 0.245 198 N C -1.377 173.978 175.510 -0.259 0.000 1.404 198 N CA -0.758 52.182 53.050 -0.182 0.000 0.880 198 N CB 0.982 39.411 38.487 -0.096 0.000 1.461 198 N HN -0.284 nan 8.380 nan 0.000 0.510 199 F N 0.254 120.150 119.950 -0.090 0.000 2.422 199 F HA 0.550 5.077 4.527 0.000 0.000 0.333 199 F C 0.116 175.858 175.800 -0.097 0.000 1.095 199 F CA 0.056 57.987 58.000 -0.115 0.000 1.038 199 F CB 1.650 40.563 39.000 -0.145 0.000 1.156 199 F HN 0.803 nan 8.300 nan 0.000 0.483 203 S N 0.796 116.493 115.700 -0.004 0.000 2.383 203 S HA -0.037 4.433 4.470 0.000 0.000 0.227 203 S C 2.179 176.772 174.600 -0.012 0.000 1.026 203 S CA 1.040 59.233 58.200 -0.012 0.000 0.981 203 S CB -0.209 62.983 63.200 -0.013 0.000 0.818 203 S HN 0.280 nan 8.310 nan 0.000 0.472 204 A N 1.763 124.580 122.820 -0.005 0.000 1.902 204 A HA -0.022 4.298 4.320 0.000 0.000 0.217 204 A C 2.433 180.026 177.584 0.016 0.000 1.181 204 A CA 2.093 54.136 52.037 0.009 0.000 0.623 204 A CB -1.639 17.371 19.000 0.017 0.000 0.818 204 A HN 0.582 nan 8.150 nan 0.000 0.443 205 T N 0.063 114.622 114.554 0.008 0.000 2.737 205 T HA -0.114 4.236 4.350 0.000 0.000 0.265 205 T C 1.863 176.507 174.700 -0.093 0.000 1.038 205 T CA 1.448 63.547 62.100 -0.002 0.000 1.144 205 T CB -0.408 68.466 68.868 0.011 0.000 0.866 205 T HN 0.327 nan 8.240 nan 0.000 0.434 206 L N 1.184 122.351 121.223 -0.093 0.000 1.989 206 L HA -0.017 4.323 4.340 0.000 0.000 0.211 206 L C 2.161 178.947 176.870 -0.141 0.000 1.071 206 L CA 1.738 56.489 54.840 -0.148 0.000 0.749 206 L CB -0.738 41.264 42.059 -0.095 0.000 0.890 206 L HN 0.249 nan 8.230 nan 0.000 0.431 207 L N -1.197 119.988 121.223 -0.063 0.000 2.093 207 L HA -0.073 4.267 4.340 0.000 0.000 0.208 207 L C 1.308 178.180 176.870 0.003 0.000 1.085 207 L CA 0.598 55.427 54.840 -0.018 0.000 0.755 207 L CB -1.144 40.925 42.059 0.017 0.000 0.904 207 L HN 0.251 nan 8.230 nan 0.000 0.435 211 A N 1.525 124.358 122.820 0.022 0.000 1.948 211 A HA -0.165 4.155 4.320 0.000 0.000 0.220 211 A C 1.957 179.616 177.584 0.125 0.000 1.177 211 A CA 2.737 54.863 52.037 0.149 0.000 0.636 211 A CB -0.672 18.527 19.000 0.331 0.000 0.815 211 A HN 1.168 nan 8.150 nan 0.000 0.449 212 S N -2.045 113.607 115.700 -0.080 0.000 2.593 212 S HA 0.225 4.695 4.470 0.000 0.000 0.217 212 S C 0.918 175.463 174.600 -0.091 0.000 0.966 212 S CA 0.688 58.760 58.200 -0.212 0.000 0.914 212 S CB 0.164 63.056 63.200 -0.513 0.000 0.776 212 S HN 0.276 nan 8.310 nan 0.000 0.523 213 S N 0.251 115.916 115.700 -0.058 0.000 2.780 213 S HA 0.515 4.986 4.470 0.000 0.000 0.248 213 S C 0.988 175.591 174.600 0.005 0.000 1.036 213 S CA -0.074 58.107 58.200 -0.031 0.000 1.061 213 S CB 0.660 63.817 63.200 -0.072 0.000 1.037 213 S HN 0.959 nan 8.310 nan 0.000 0.584 214 G N 2.129 110.943 108.800 0.024 0.000 2.221 214 G HA2 -0.240 3.720 3.960 0.000 0.000 0.265 214 G HA3 -0.240 3.720 3.960 0.000 0.000 0.265 214 G C -0.220 174.713 174.900 0.056 0.000 1.041 214 G CA 0.284 45.409 45.100 0.043 0.000 0.807 214 G HN 0.469 nan 8.290 nan 0.000 0.502 215 L N -1.127 120.134 121.223 0.062 0.000 2.342 215 L HA 0.620 4.960 4.340 0.000 0.000 0.271 215 L C 0.435 177.377 176.870 0.120 0.000 1.008 215 L CA -1.151 53.761 54.840 0.120 0.000 0.818 215 L CB 1.796 43.954 42.059 0.164 0.000 1.296 215 L HN 0.005 nan 8.230 nan 0.000 0.427 216 K N 1.668 122.156 120.400 0.147 0.000 2.156 216 K HA 0.812 5.132 4.320 0.000 0.000 0.271 216 K C -0.755 175.941 176.600 0.160 0.000 0.995 216 K CA -0.399 55.958 56.287 0.117 0.000 0.890 216 K CB 1.947 34.493 32.500 0.076 0.000 1.073 216 K HN 0.673 nan 8.250 nan 0.000 0.454 217 A N 1.475 124.362 122.820 0.113 0.000 2.587 217 A HA 0.883 5.203 4.320 0.000 0.000 0.293 217 A C -0.888 176.734 177.584 0.063 0.000 1.087 217 A CA -0.535 51.570 52.037 0.114 0.000 0.692 217 A CB 2.104 21.149 19.000 0.075 0.000 1.291 217 A HN 0.753 nan 8.150 nan 0.000 0.407 218 G N -1.210 107.621 108.800 0.052 0.000 2.608 218 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 218 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 218 G C -1.512 173.399 174.900 0.019 0.000 1.425 218 G CA -0.218 44.895 45.100 0.021 0.000 0.787 218 G HN 1.333 nan 8.290 nan 0.000 0.484 219 C N -0.206 119.097 119.300 0.004 0.000 2.608 219 C HA 0.795 5.255 4.460 0.000 0.000 0.325 219 C C -0.200 174.788 174.990 -0.002 0.000 1.147 219 C CA -0.657 58.364 59.018 0.005 0.000 1.359 219 C CB 0.627 28.368 27.740 0.002 0.000 1.912 219 C HN 0.759 nan 8.230 nan 0.000 0.466 220 V N 2.678 122.593 119.914 0.000 0.000 2.823 220 V HA 0.989 5.109 4.120 0.000 0.000 0.312 220 V C -0.585 175.511 176.094 0.004 0.000 1.072 220 V CA 0.059 62.358 62.300 -0.002 0.000 0.937 220 V CB 1.993 33.811 31.823 -0.007 0.000 1.013 220 V HN 1.310 nan 8.190 nan 0.000 0.430 221 A N 3.648 126.472 122.820 0.006 0.000 2.547 221 A HA 0.840 5.160 4.320 0.000 0.000 0.297 221 A C -0.261 177.330 177.584 0.013 0.000 1.056 221 A CA -0.111 51.931 52.037 0.009 0.000 0.688 221 A CB 1.658 20.663 19.000 0.009 0.000 1.282 221 A HN 1.619 nan 8.150 nan 0.000 0.400 222 G N 0.261 109.068 108.800 0.012 0.000 2.353 222 G HA2 0.509 4.469 3.960 0.000 0.000 0.284 222 G HA3 0.509 4.469 3.960 0.000 0.000 0.284 222 G C -0.375 174.534 174.900 0.015 0.000 1.172 222 G CA -0.293 44.815 45.100 0.014 0.000 0.854 222 G HN 0.960 nan 8.290 nan 0.000 0.485 223 V N 4.820 124.743 119.914 0.016 0.000 2.387 223 V HA 0.037 4.157 4.120 0.000 0.000 0.260 223 V C 1.587 177.689 176.094 0.013 0.000 1.054 223 V CA -0.033 62.273 62.300 0.010 0.000 0.967 223 V CB 0.184 32.008 31.823 0.002 0.000 1.036 223 V HN 0.764 nan 8.190 nan 0.000 0.481 224 I N 2.992 123.573 120.570 0.019 0.000 2.584 224 I HA 0.332 4.502 4.170 0.000 0.000 0.255 224 I C 0.729 176.860 176.117 0.022 0.000 1.145 224 I CA 1.183 62.496 61.300 0.022 0.000 1.462 224 I CB 0.384 38.401 38.000 0.029 0.000 1.102 224 I HN 0.438 nan 8.210 nan 0.000 0.433 225 I N 1.015 121.597 120.570 0.021 0.000 2.827 225 I HA 0.348 4.518 4.170 0.000 0.000 0.298 225 I C -1.625 174.497 176.117 0.009 0.000 1.235 225 I CA -0.740 60.571 61.300 0.019 0.000 1.021 225 I CB 2.368 40.386 38.000 0.030 0.000 1.259 225 I HN 0.038 nan 8.210 nan 0.000 0.427 226 N N 5.914 124.617 118.700 0.006 0.000 2.476 226 N HA 0.297 5.037 4.740 0.000 0.000 0.257 226 N C 0.455 175.973 175.510 0.013 0.000 0.970 226 N CA -0.442 52.607 53.050 -0.003 0.000 0.938 226 N CB 1.352 39.829 38.487 -0.017 0.000 1.144 226 N HN 0.555 nan 8.380 nan 0.000 0.500 227 R N 1.020 121.535 120.500 0.025 0.000 2.303 227 R HA -0.075 4.265 4.340 0.000 0.000 0.225 227 R C 1.266 177.590 176.300 0.041 0.000 1.114 227 R CA 1.291 57.416 56.100 0.041 0.000 1.007 227 R CB -0.549 29.798 30.300 0.078 0.000 0.861 227 R HN 0.697 nan 8.270 nan 0.000 0.471 228 T N -3.851 110.720 114.554 0.029 0.000 3.001 228 T HA 0.124 4.474 4.350 0.000 0.000 0.251 228 T C 0.755 175.469 174.700 0.022 0.000 1.040 228 T CA -0.199 61.918 62.100 0.028 0.000 0.985 228 T CB 0.551 69.433 68.868 0.024 0.000 1.011 228 T HN 0.053 nan 8.240 nan 0.000 0.509 229 Q N 0.835 120.646 119.800 0.018 0.000 2.235 229 Q HA 0.377 4.717 4.340 0.000 0.000 0.250 229 Q C 0.912 176.924 176.000 0.020 0.000 0.909 229 Q CA -0.707 55.106 55.803 0.017 0.000 0.910 229 Q CB 1.791 30.536 28.738 0.012 0.000 1.223 229 Q HN 0.015 nan 8.270 nan 0.000 0.432 230 K N 2.438 122.850 120.400 0.020 0.000 2.202 230 K HA 0.016 4.336 4.320 0.000 0.000 0.201 230 K C -0.142 176.470 176.600 0.020 0.000 1.051 230 K CA 0.618 56.918 56.287 0.021 0.000 0.977 230 K CB 0.410 32.922 32.500 0.020 0.000 0.792 230 K HN 0.717 nan 8.250 nan 0.000 0.469 237 T N 1.242 115.800 114.554 0.006 0.000 2.759 237 T HA -0.118 4.232 4.350 0.000 0.000 0.269 237 T C 1.801 176.505 174.700 0.007 0.000 1.042 237 T CA 1.677 63.781 62.100 0.007 0.000 1.140 237 T CB -0.430 68.443 68.868 0.009 0.000 0.864 237 T HN 0.328 nan 8.240 nan 0.000 0.455 238 L N 0.242 121.469 121.223 0.007 0.000 2.127 238 L HA -0.150 4.190 4.340 0.000 0.000 0.211 238 L C 2.628 179.500 176.870 0.004 0.000 1.089 238 L CA 1.464 56.309 54.840 0.007 0.000 0.757 238 L CB -0.223 41.840 42.059 0.008 0.000 0.899 238 L HN 0.214 nan 8.230 nan 0.000 0.434 239 K N -0.535 119.866 120.400 0.002 0.000 2.062 239 K HA -0.142 4.178 4.320 0.000 0.000 0.205 239 K C 1.906 178.506 176.600 -0.001 0.000 1.051 239 K CA 1.433 57.720 56.287 -0.000 0.000 0.941 239 K CB 0.090 32.590 32.500 -0.001 0.000 0.719 239 K HN 0.492 nan 8.250 nan 0.000 0.440 240 E N -0.203 119.997 120.200 0.000 0.000 2.107 240 E HA -0.104 4.246 4.350 0.000 0.000 0.191 240 E C 1.861 178.461 176.600 0.000 0.000 0.982 240 E CA 1.187 57.587 56.400 -0.000 0.000 0.809 240 E CB -0.281 29.419 29.700 0.001 0.000 0.756 240 E HN 0.128 nan 8.360 nan 0.000 0.459 241 T N 1.463 116.019 114.554 0.003 0.000 2.684 241 T HA -0.196 4.154 4.350 0.000 0.000 0.267 241 T C 1.835 176.536 174.700 0.002 0.000 1.036 241 T CA 1.791 63.893 62.100 0.004 0.000 1.148 241 T CB -0.209 68.664 68.868 0.008 0.000 0.863 241 T HN 0.155 nan 8.240 nan 0.000 0.436 242 E N 1.008 121.209 120.200 0.001 0.000 2.058 242 E HA -0.083 4.267 4.350 0.000 0.000 0.194 242 E C 2.256 178.852 176.600 -0.006 0.000 0.997 242 E CA 1.321 57.720 56.400 -0.002 0.000 0.801 242 E CB -0.417 29.281 29.700 -0.003 0.000 0.746 242 E HN 0.462 nan 8.360 nan 0.000 0.450 243 A N 0.447 123.264 122.820 -0.006 0.000 1.898 243 A HA -0.160 4.160 4.320 0.000 0.000 0.216 243 A C 2.190 179.769 177.584 -0.008 0.000 1.181 243 A CA 1.637 53.669 52.037 -0.009 0.000 0.620 243 A CB -0.540 18.455 19.000 -0.008 0.000 0.819 243 A HN 0.206 nan 8.150 nan 0.000 0.442 244 R N 0.452 120.949 120.500 -0.006 0.000 2.083 244 R HA -0.171 4.169 4.340 0.000 0.000 0.237 244 R C 2.509 178.805 176.300 -0.007 0.000 1.137 244 R CA 2.246 58.342 56.100 -0.006 0.000 0.951 244 R CB -0.316 29.982 30.300 -0.004 0.000 0.851 244 R HN 0.662 nan 8.270 nan 0.000 0.434 245 S N 0.859 116.556 115.700 -0.005 0.000 2.383 245 S HA -0.150 4.320 4.470 0.000 0.000 0.227 245 S C 2.129 176.724 174.600 -0.007 0.000 1.026 245 S CA 1.270 59.468 58.200 -0.004 0.000 0.981 245 S CB -0.711 62.488 63.200 -0.000 0.000 0.818 245 S HN 0.589 nan 8.310 nan 0.000 0.472 246 I N -0.357 120.207 120.570 -0.010 0.000 2.546 246 I HA 0.050 4.220 4.170 0.000 0.000 0.255 246 I C 2.530 178.639 176.117 -0.014 0.000 1.163 246 I CA 1.348 62.640 61.300 -0.013 0.000 1.457 246 I CB -0.407 37.582 38.000 -0.019 0.000 1.092 246 I HN 0.192 nan 8.210 nan 0.000 0.434 247 K N 1.759 122.151 120.400 -0.013 0.000 2.057 247 K HA -0.076 4.245 4.320 0.000 0.000 0.206 247 K C 2.109 178.701 176.600 -0.013 0.000 1.050 247 K CA 1.450 57.729 56.287 -0.013 0.000 0.935 247 K CB 0.026 32.519 32.500 -0.012 0.000 0.715 247 K HN 0.266 nan 8.250 nan 0.000 0.439 248 V N 0.965 120.871 119.914 -0.013 0.000 2.287 248 V HA -0.236 3.884 4.120 0.000 0.000 0.248 248 V C 2.281 178.366 176.094 -0.015 0.000 1.053 248 V CA 1.775 64.066 62.300 -0.014 0.000 1.027 248 V CB -0.311 31.504 31.823 -0.014 0.000 0.646 248 V HN 0.260 nan 8.190 nan 0.000 0.447 249 V N -0.511 119.395 119.914 -0.012 0.000 2.407 249 V HA -0.190 3.930 4.120 0.000 0.000 0.248 249 V C 2.364 178.450 176.094 -0.013 0.000 1.055 249 V CA 2.140 64.434 62.300 -0.011 0.000 1.049 249 V CB 0.181 32.001 31.823 -0.005 0.000 0.662 249 V HN 0.382 nan 8.190 nan 0.000 0.455 250 V N 0.097 120.002 119.914 -0.014 0.000 2.343 250 V HA -0.171 3.949 4.120 0.000 0.000 0.247 250 V C 2.640 178.724 176.094 -0.016 0.000 1.051 250 V CA 2.153 64.443 62.300 -0.015 0.000 1.036 250 V CB -0.658 31.156 31.823 -0.015 0.000 0.654 250 V HN 0.576 nan 8.190 nan 0.000 0.451 251 E N 0.187 120.378 120.200 -0.016 0.000 2.152 251 E HA -0.101 4.249 4.350 0.000 0.000 0.192 251 E C 2.340 178.929 176.600 -0.019 0.000 0.983 251 E CA 1.316 57.707 56.400 -0.016 0.000 0.818 251 E CB -0.420 29.270 29.700 -0.016 0.000 0.758 251 E HN 0.574 nan 8.360 nan 0.000 0.467 252 A N 1.496 124.304 122.820 -0.020 0.000 1.930 252 A HA -0.056 4.264 4.320 0.000 0.000 0.217 252 A C 2.414 179.985 177.584 -0.023 0.000 1.175 252 A CA 1.797 53.820 52.037 -0.024 0.000 0.627 252 A CB -0.469 18.516 19.000 -0.024 0.000 0.815 252 A HN 0.254 nan 8.150 nan 0.000 0.443 253 A N 0.113 122.920 122.820 -0.021 0.000 1.902 253 A HA -0.181 4.139 4.320 0.000 0.000 0.217 253 A C 2.234 179.804 177.584 -0.023 0.000 1.181 253 A CA 1.814 53.837 52.037 -0.024 0.000 0.623 253 A CB -0.516 18.470 19.000 -0.025 0.000 0.818 253 A HN 0.619 nan 8.150 nan 0.000 0.443 254 R N 0.284 120.773 120.500 -0.019 0.000 2.081 254 R HA -0.103 4.237 4.340 0.000 0.000 0.235 254 R C 0.776 177.066 176.300 -0.016 0.000 1.131 254 R CA 1.356 57.446 56.100 -0.016 0.000 0.960 254 R CB -0.292 30.000 30.300 -0.014 0.000 0.856 254 R HN 0.477 nan 8.270 nan 0.000 0.436 257 L N 0.000 121.212 121.223 -0.019 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502