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 1ya7_1_G DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.340 177.584 -0.407 0.000 1.274 7 A CA 0.000 51.834 52.037 -0.339 0.000 0.836 7 A CB 0.000 18.674 19.000 -0.544 0.000 0.831 8 Y N 1.586 121.869 120.300 -0.028 0.000 2.507 8 Y HA 0.205 4.755 4.550 0.000 0.000 0.254 8 Y C 1.073 176.989 175.900 0.026 0.000 1.171 8 Y CA 0.360 58.471 58.100 0.019 0.000 1.238 8 Y CB 0.699 39.203 38.460 0.073 0.000 1.148 8 Y HN 0.458 nan 8.280 nan 0.000 0.525 9 D N -1.439 119.004 120.400 0.071 0.000 2.501 9 D HA 0.097 4.737 4.640 0.000 0.000 0.226 9 D C 1.278 177.611 176.300 0.055 0.000 1.198 9 D CA 0.053 54.079 54.000 0.044 0.000 0.830 9 D CB 0.234 41.007 40.800 -0.045 0.000 1.014 9 D HN 0.029 nan 8.370 nan 0.000 0.496 10 R N 0.271 120.793 120.500 0.037 0.000 2.307 10 R HA 0.471 4.811 4.340 0.000 0.000 0.200 10 R C 0.276 176.585 176.300 0.015 0.000 0.893 10 R CA 0.096 56.216 56.100 0.033 0.000 1.042 10 R CB 0.769 31.073 30.300 0.007 0.000 1.059 10 R HN 0.227 nan 8.270 nan 0.000 0.530 11 A N 0.333 123.153 122.820 0.001 0.000 2.422 11 A HA 0.421 4.741 4.320 0.000 0.000 0.302 11 A C 0.471 178.027 177.584 -0.046 0.000 1.041 11 A CA -0.613 51.413 52.037 -0.018 0.000 0.708 11 A CB 1.154 20.144 19.000 -0.017 0.000 1.257 11 A HN 0.042 nan 8.150 nan 0.000 0.414 12 I N 2.026 122.559 120.570 -0.062 0.000 2.700 12 I HA -0.139 4.031 4.170 0.000 0.000 0.261 12 I C 2.103 178.126 176.117 -0.157 0.000 1.219 12 I CA 2.506 63.744 61.300 -0.104 0.000 1.463 12 I CB 0.165 38.119 38.000 -0.077 0.000 1.092 12 I HN 0.715 nan 8.210 nan 0.000 0.452 13 T N -2.951 111.530 114.554 -0.121 0.000 3.144 13 T HA 0.247 4.597 4.350 0.000 0.000 0.249 13 T C 0.431 175.061 174.700 -0.117 0.000 1.089 13 T CA -0.160 61.857 62.100 -0.137 0.000 0.989 13 T CB -0.537 68.280 68.868 -0.085 0.000 0.992 13 T HN -0.054 nan 8.240 nan 0.000 0.540 14 V N 2.457 122.307 119.914 -0.106 0.000 2.334 14 V HA 0.430 4.550 4.120 0.000 0.000 0.281 14 V C -0.454 175.612 176.094 -0.047 0.000 1.016 14 V CA -1.298 61.004 62.300 0.003 0.000 0.832 14 V CB 0.113 31.986 31.823 0.083 0.000 0.999 14 V HN 0.316 nan 8.190 nan 0.000 0.439 15 F N 3.498 123.477 119.950 0.048 0.000 2.538 15 F HA 0.242 4.769 4.527 0.000 0.000 0.371 15 F C 1.387 177.205 175.800 0.029 0.000 1.087 15 F CA 0.418 58.428 58.000 0.017 0.000 1.250 15 F CB 0.925 39.912 39.000 -0.021 0.000 1.110 15 F HN 0.624 nan 8.300 nan 0.000 0.570 16 S N 3.848 119.659 115.700 0.185 0.000 2.614 16 S HA 0.284 4.754 4.470 0.000 0.000 0.265 16 S C -1.838 172.650 174.600 -0.187 0.000 1.303 16 S CA -1.112 57.026 58.200 -0.103 0.000 1.000 16 S CB 1.172 64.484 63.200 0.187 0.000 0.935 16 S HN 0.391 nan 8.310 nan 0.000 0.551 17 P HA -0.056 nan 4.420 nan 0.000 0.218 17 P C 0.346 177.580 177.300 -0.110 0.000 1.148 17 P CA 1.127 64.081 63.100 -0.243 0.000 0.822 17 P CB -0.080 31.455 31.700 -0.275 0.000 0.784 18 D N -1.715 118.646 120.400 -0.064 0.000 2.363 18 D HA 0.112 4.752 4.640 0.000 0.000 0.226 18 D C 1.382 177.672 176.300 -0.015 0.000 1.020 18 D CA 0.967 54.952 54.000 -0.024 0.000 0.892 18 D CB -0.644 40.164 40.800 0.014 0.000 0.900 18 D HN 0.136 nan 8.370 nan 0.000 0.531 19 G N 1.100 109.909 108.800 0.015 0.000 2.149 19 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 19 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 19 G C 0.218 175.242 174.900 0.206 0.000 1.018 19 G CA -0.323 44.831 45.100 0.091 0.000 0.728 19 G HN 0.291 nan 8.290 nan 0.000 0.508 20 R N -1.013 119.533 120.500 0.076 0.000 2.643 20 R HA 0.730 5.070 4.340 0.000 0.000 0.272 20 R C 0.217 176.375 176.300 -0.237 0.000 0.995 20 R CA -0.789 55.199 56.100 -0.187 0.000 1.032 20 R CB 1.067 31.020 30.300 -0.579 0.000 1.126 20 R HN 0.167 nan 8.270 nan 0.000 0.505 21 L N 3.261 124.254 121.223 -0.383 0.000 2.387 21 L HA 0.267 4.607 4.340 0.000 0.000 0.259 21 L C 0.188 176.831 176.870 -0.379 0.000 1.050 21 L CA -0.276 54.346 54.840 -0.362 0.000 0.922 21 L CB 0.559 42.400 42.059 -0.364 0.000 1.280 21 L HN 0.687 nan 8.230 nan 0.000 0.449 22 F N 0.126 119.914 119.950 -0.270 0.000 2.216 22 F HA -0.178 4.349 4.527 0.000 0.000 0.300 22 F C 2.448 177.805 175.800 -0.738 0.000 1.085 22 F CA 1.115 58.815 58.000 -0.500 0.000 1.326 22 F CB 0.007 38.691 39.000 -0.527 0.000 1.027 22 F HN 0.538 nan 8.300 nan 0.000 0.497 23 Q N -0.026 119.595 119.800 -0.298 0.000 2.170 23 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 23 Q C 2.563 178.501 176.000 -0.102 0.000 0.976 23 Q CA 1.304 56.990 55.803 -0.194 0.000 0.858 23 Q CB -0.641 28.049 28.738 -0.079 0.000 0.907 23 Q HN 0.326 nan 8.270 nan 0.000 0.433 24 V N 0.933 120.771 119.914 -0.127 0.000 2.323 24 V HA -0.209 3.911 4.120 0.000 0.000 0.244 24 V C 2.074 178.151 176.094 -0.028 0.000 1.041 24 V CA 1.616 63.878 62.300 -0.063 0.000 1.025 24 V CB -0.482 31.290 31.823 -0.086 0.000 0.656 24 V HN 0.348 nan 8.190 nan 0.000 0.451 25 E N -0.571 119.578 120.200 -0.085 0.000 2.085 25 E HA -0.236 4.114 4.350 0.000 0.000 0.194 25 E C 2.152 178.882 176.600 0.216 0.000 0.994 25 E CA 1.874 58.284 56.400 0.015 0.000 0.801 25 E CB -0.300 29.370 29.700 -0.050 0.000 0.743 25 E HN 0.738 nan 8.360 nan 0.000 0.453 26 Y N 0.317 120.667 120.300 0.083 0.000 2.224 26 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 26 Y C 2.602 178.531 175.900 0.049 0.000 1.146 26 Y CA -0.051 58.094 58.100 0.074 0.000 1.182 26 Y CB -0.151 38.358 38.460 0.081 0.000 0.983 26 Y HN 0.107 nan 8.280 nan 0.000 0.524 27 A N 0.928 123.862 122.820 0.189 0.000 1.940 27 A HA -0.204 4.116 4.320 0.000 0.000 0.219 27 A C 2.061 179.705 177.584 0.100 0.000 1.176 27 A CA 1.342 53.450 52.037 0.119 0.000 0.631 27 A CB -0.553 18.500 19.000 0.089 0.000 0.814 27 A HN 0.399 nan 8.150 nan 0.000 0.446 28 R N -0.478 120.081 120.500 0.099 0.000 2.316 28 R HA -0.021 4.319 4.340 0.000 0.000 0.202 28 R C 1.238 177.585 176.300 0.079 0.000 1.029 28 R CA 0.728 56.876 56.100 0.079 0.000 1.018 28 R CB 0.007 30.348 30.300 0.068 0.000 0.888 28 R HN 0.500 nan 8.270 nan 0.000 0.471 29 E N 0.440 120.697 120.200 0.096 0.000 2.190 29 E HA -0.003 4.347 4.350 0.000 0.000 0.191 29 E C 1.910 178.538 176.600 0.045 0.000 0.978 29 E CA 0.800 57.241 56.400 0.069 0.000 0.839 29 E CB 0.012 29.752 29.700 0.066 0.000 0.787 29 E HN 0.267 nan 8.360 nan 0.000 0.473 30 A N 1.207 124.059 122.820 0.052 0.000 1.933 30 A HA -0.121 4.199 4.320 0.000 0.000 0.218 30 A C 2.552 180.154 177.584 0.030 0.000 1.175 30 A CA 1.237 53.296 52.037 0.037 0.000 0.628 30 A CB -0.643 18.384 19.000 0.045 0.000 0.814 30 A HN 0.115 nan 8.150 nan 0.000 0.444 31 V N 0.307 120.242 119.914 0.035 0.000 2.332 31 V HA -0.287 3.833 4.120 0.000 0.000 0.248 31 V C 2.344 178.446 176.094 0.013 0.000 1.055 31 V CA 2.330 64.645 62.300 0.024 0.000 1.038 31 V CB -0.680 31.161 31.823 0.029 0.000 0.651 31 V HN 0.551 nan 8.190 nan 0.000 0.450 32 K N -0.070 120.340 120.400 0.018 0.000 2.280 32 K HA -0.150 4.170 4.320 0.000 0.000 0.202 32 K C 1.958 178.561 176.600 0.004 0.000 1.047 32 K CA 1.041 57.335 56.287 0.011 0.000 0.942 32 K CB -0.140 32.371 32.500 0.018 0.000 0.739 32 K HN 0.460 nan 8.250 nan 0.000 0.457 33 K N 0.340 120.743 120.400 0.004 0.000 2.400 33 K HA 0.032 4.352 4.320 0.000 0.000 0.194 33 K C 0.985 177.582 176.600 -0.005 0.000 1.033 33 K CA 0.025 56.312 56.287 -0.000 0.000 1.021 33 K CB 0.502 33.003 32.500 0.001 0.000 0.808 33 K HN 0.090 nan 8.250 nan 0.000 0.505 34 G N 0.593 109.388 108.800 -0.007 0.000 2.572 34 G HA2 0.110 4.070 3.960 0.000 0.000 0.261 34 G HA3 0.110 4.070 3.960 0.000 0.000 0.261 34 G C -0.417 174.470 174.900 -0.021 0.000 1.197 34 G CA -0.575 44.517 45.100 -0.014 0.000 0.870 34 G HN 0.007 nan 8.290 nan 0.000 0.548 35 S N -0.147 115.538 115.700 -0.026 0.000 2.560 35 S HA 0.189 4.659 4.470 0.000 0.000 0.284 35 S C 0.818 175.393 174.600 -0.041 0.000 1.327 35 S CA -0.148 58.032 58.200 -0.033 0.000 1.055 35 S CB 0.623 63.802 63.200 -0.035 0.000 0.868 35 S HN 0.646 nan 8.310 nan 0.000 0.506 36 T N 3.271 117.798 114.554 -0.045 0.000 2.928 36 T HA 0.461 4.811 4.350 0.000 0.000 0.305 36 T C 0.249 174.910 174.700 -0.064 0.000 1.035 36 T CA -0.121 61.947 62.100 -0.054 0.000 1.145 36 T CB 0.420 69.254 68.868 -0.056 0.000 0.963 36 T HN 0.765 nan 8.240 nan 0.000 0.545 37 A N 2.656 125.433 122.820 -0.071 0.000 2.556 37 A HA 0.868 5.188 4.320 0.000 0.000 0.294 37 A C -1.201 176.331 177.584 -0.087 0.000 1.091 37 A CA -1.009 50.980 52.037 -0.080 0.000 0.704 37 A CB 1.272 20.223 19.000 -0.082 0.000 1.300 37 A HN 0.839 nan 8.150 nan 0.000 0.406 38 L N -1.683 119.487 121.223 -0.087 0.000 2.479 38 L HA 1.058 5.398 4.340 0.000 0.000 0.255 38 L C -0.146 176.681 176.870 -0.072 0.000 1.026 38 L CA -0.287 54.498 54.840 -0.090 0.000 0.842 38 L CB 1.625 43.633 42.059 -0.084 0.000 1.444 38 L HN 1.239 nan 8.230 nan 0.000 0.409 39 G N 0.906 109.664 108.800 -0.070 0.000 2.659 39 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 39 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 39 G C -1.468 173.420 174.900 -0.020 0.000 1.369 39 G CA -0.524 44.561 45.100 -0.025 0.000 0.937 39 G HN 1.190 nan 8.290 nan 0.000 0.485 40 M N 0.137 119.768 119.600 0.053 0.000 2.413 40 M HA 0.647 5.127 4.480 0.000 0.000 0.287 40 M C -1.771 174.634 176.300 0.175 0.000 1.186 40 M CA -0.904 54.450 55.300 0.089 0.000 0.927 40 M CB 2.339 35.043 32.600 0.173 0.000 1.715 40 M HN 0.273 nan 8.290 nan 0.000 0.478 41 K N 2.861 123.351 120.400 0.150 0.000 2.276 41 K HA 0.590 4.910 4.320 0.000 0.000 0.283 41 K C -0.990 175.764 176.600 0.256 0.000 1.044 41 K CA -0.129 56.217 56.287 0.098 0.000 0.944 41 K CB 0.770 33.297 32.500 0.045 0.000 1.012 41 K HN 0.526 nan 8.250 nan 0.000 0.472 42 F N 0.197 120.209 119.950 0.103 0.000 2.846 42 F HA 0.719 5.246 4.527 0.000 0.000 0.388 42 F C -0.333 175.492 175.800 0.041 0.000 1.259 42 F CA -1.700 56.341 58.000 0.068 0.000 1.118 42 F CB 0.065 39.097 39.000 0.052 0.000 1.512 42 F HN 0.340 nan 8.300 nan 0.000 0.502 43 A N 0.765 123.766 122.820 0.303 0.000 2.491 43 A HA 0.244 4.564 4.320 0.000 0.000 0.261 43 A C 0.160 177.746 177.584 0.004 0.000 1.101 43 A CA 0.206 52.320 52.037 0.129 0.000 0.772 43 A CB -1.772 17.328 19.000 0.166 0.000 1.043 43 A HN 0.933 nan 8.150 nan 0.000 0.501 44 N N 0.346 118.992 118.700 -0.091 0.000 2.696 44 N HA -0.198 4.542 4.740 0.000 0.000 0.249 44 N C 0.304 175.623 175.510 -0.319 0.000 1.090 44 N CA 1.071 54.040 53.050 -0.135 0.000 0.716 44 N CB -0.843 37.624 38.487 -0.034 0.000 1.020 44 N HN 1.218 nan 8.380 nan 0.000 0.548 45 G N -1.757 106.628 108.800 -0.692 0.000 2.600 45 G HA2 0.701 4.661 3.960 0.000 0.000 0.293 45 G HA3 0.701 4.661 3.960 0.000 0.000 0.293 45 G C -1.780 172.455 174.900 -1.109 0.000 1.408 45 G CA -0.186 44.222 45.100 -1.154 0.000 0.782 45 G HN 0.313 nan 8.290 nan 0.000 0.482 46 V N -0.252 119.216 119.914 -0.742 0.000 2.969 46 V HA 0.762 4.882 4.120 0.000 0.000 0.304 46 V C -1.499 174.686 176.094 0.151 0.000 1.192 46 V CA -0.584 61.590 62.300 -0.210 0.000 0.962 46 V CB 1.902 33.672 31.823 -0.087 0.000 1.045 46 V HN 1.403 nan 8.190 nan 0.000 0.428 47 L N 4.505 125.889 121.223 0.268 0.000 2.327 47 L HA 0.890 5.230 4.340 0.000 0.000 0.258 47 L C -1.465 175.477 176.870 0.119 0.000 1.024 47 L CA -0.693 54.284 54.840 0.228 0.000 0.825 47 L CB 2.044 44.219 42.059 0.194 0.000 1.386 47 L HN 0.534 nan 8.230 nan 0.000 0.417 48 L N 1.852 123.113 121.223 0.064 0.000 2.401 48 L HA 0.681 5.021 4.340 0.000 0.000 0.266 48 L C -1.023 175.796 176.870 -0.085 0.000 0.991 48 L CA -0.469 54.369 54.840 -0.003 0.000 0.818 48 L CB 2.340 44.404 42.059 0.007 0.000 1.321 48 L HN 0.603 nan 8.230 nan 0.000 0.413 49 I N 1.176 121.686 120.570 -0.099 0.000 2.582 49 I HA 0.395 4.565 4.170 0.000 0.000 0.292 49 I C -0.566 175.488 176.117 -0.105 0.000 1.066 49 I CA -0.311 60.911 61.300 -0.131 0.000 1.053 49 I CB 2.334 40.245 38.000 -0.150 0.000 1.241 49 I HN 0.435 nan 8.210 nan 0.000 0.421 50 S N 3.537 119.177 115.700 -0.100 0.000 2.561 50 S HA 0.290 4.760 4.470 0.000 0.000 0.303 50 S C -1.051 173.506 174.600 -0.072 0.000 1.110 50 S CA -0.610 57.540 58.200 -0.083 0.000 1.034 50 S CB 1.164 64.317 63.200 -0.078 0.000 1.010 50 S HN 0.606 nan 8.310 nan 0.000 0.482 51 D N 3.452 123.812 120.400 -0.066 0.000 2.383 51 D HA 0.215 4.855 4.640 0.000 0.000 0.252 51 D C 1.022 177.295 176.300 -0.045 0.000 1.166 51 D CA 0.191 54.158 54.000 -0.054 0.000 0.879 51 D CB 0.871 41.639 40.800 -0.053 0.000 1.164 51 D HN 0.371 nan 8.370 nan 0.000 0.462 52 K N 2.414 122.791 120.400 -0.037 0.000 1.995 52 K HA -0.023 4.297 4.320 0.000 0.000 0.207 52 K C 0.242 176.826 176.600 -0.026 0.000 1.041 52 K CA 0.616 56.885 56.287 -0.031 0.000 0.942 52 K CB -0.089 32.397 32.500 -0.024 0.000 0.731 52 K HN 0.519 nan 8.250 nan 0.000 0.439 53 K N -0.107 120.279 120.400 -0.022 0.000 3.241 53 K HA -0.159 4.161 4.320 0.000 0.000 0.268 53 K C -0.041 176.551 176.600 -0.014 0.000 1.180 53 K CA 0.410 56.686 56.287 -0.019 0.000 0.801 53 K CB -1.477 31.011 32.500 -0.020 0.000 1.304 53 K HN 0.168 nan 8.250 nan 0.000 0.496 54 V N -1.266 118.640 119.914 -0.012 0.000 0.688 54 V HA -0.426 3.694 4.120 0.000 0.000 0.092 54 V C 0.615 176.704 176.094 -0.007 0.000 0.816 54 V CA 1.989 64.284 62.300 -0.009 0.000 3.105 54 V CB -0.413 31.405 31.823 -0.008 0.000 0.212 54 V HN 0.869 nan 8.190 nan 0.000 0.133 55 R N -0.845 119.651 120.500 -0.007 0.000 3.936 55 R HA -0.115 4.225 4.340 0.000 0.000 0.451 55 R C 0.280 176.578 176.300 -0.004 0.000 0.241 55 R CA 1.199 57.296 56.100 -0.005 0.000 1.423 55 R CB -1.974 28.323 30.300 -0.005 0.000 1.085 55 R HN 2.185 nan 8.270 nan 0.000 0.524 56 S N 0.433 116.131 115.700 -0.003 0.000 2.596 56 S HA 0.159 4.629 4.470 0.000 0.000 0.260 56 S C 1.333 175.932 174.600 -0.002 0.000 1.336 56 S CA 0.363 58.561 58.200 -0.002 0.000 0.993 56 S CB 0.775 63.974 63.200 -0.002 0.000 0.923 56 S HN 0.656 nan 8.310 nan 0.000 0.567 57 R N 0.274 120.774 120.500 -0.001 0.000 2.357 57 R HA 0.124 4.464 4.340 0.000 0.000 0.202 57 R C 1.222 177.522 176.300 -0.001 0.000 1.047 57 R CA 0.882 56.982 56.100 -0.001 0.000 1.034 57 R CB -0.837 29.463 30.300 -0.000 0.000 0.875 57 R HN 0.665 nan 8.270 nan 0.000 0.473 58 L N 0.851 122.073 121.223 -0.001 0.000 2.558 58 L HA 0.191 4.531 4.340 0.000 0.000 0.225 58 L C 0.262 177.131 176.870 -0.001 0.000 1.128 58 L CA -0.223 54.617 54.840 -0.001 0.000 0.868 58 L CB -0.083 41.976 42.059 -0.001 0.000 1.006 58 L HN 0.141 nan 8.230 nan 0.000 0.454 59 I N 0.752 121.321 120.570 -0.001 0.000 2.416 59 I HA 0.065 4.235 4.170 0.000 0.000 0.288 59 I C 0.784 176.900 176.117 -0.001 0.000 1.051 59 I CA -0.359 60.940 61.300 -0.002 0.000 1.375 59 I CB 0.360 38.358 38.000 -0.003 0.000 1.407 59 I HN 0.021 nan 8.210 nan 0.000 0.516 60 E N 5.139 125.338 120.200 -0.001 0.000 2.383 60 E HA -0.042 4.308 4.350 0.000 0.000 0.257 60 E C -0.005 176.595 176.600 -0.001 0.000 1.079 60 E CA 0.024 56.423 56.400 -0.001 0.000 0.934 60 E CB 0.372 30.072 29.700 -0.001 0.000 0.978 60 E HN 0.405 nan 8.360 nan 0.000 0.462 61 Q N 2.111 121.911 119.800 -0.000 0.000 2.327 61 Q HA 0.060 4.400 4.340 0.000 0.000 0.254 61 Q C -0.461 175.539 176.000 0.001 0.000 0.952 61 Q CA 0.340 56.143 55.803 -0.000 0.000 0.884 61 Q CB 0.369 29.108 28.738 0.002 0.000 1.224 61 Q HN 0.503 nan 8.270 nan 0.000 0.422 62 N N 0.942 119.642 118.700 -0.001 0.000 2.806 62 N HA -0.198 4.542 4.740 0.000 0.000 0.248 62 N C -0.753 174.755 175.510 -0.003 0.000 1.081 62 N CA 0.697 53.747 53.050 -0.000 0.000 0.680 62 N CB -1.019 37.471 38.487 0.005 0.000 0.941 62 N HN 0.452 nan 8.380 nan 0.000 0.554 63 S N -0.933 114.763 115.700 -0.006 0.000 2.918 63 S HA 0.361 4.831 4.470 0.000 0.000 0.264 63 S C -0.134 174.460 174.600 -0.010 0.000 1.078 63 S CA -0.148 58.048 58.200 -0.007 0.000 0.918 63 S CB 0.732 63.929 63.200 -0.005 0.000 0.882 63 S HN 0.265 nan 8.310 nan 0.000 0.466 64 I N 3.981 124.543 120.570 -0.013 0.000 2.692 64 I HA 0.394 4.564 4.170 0.000 0.000 0.285 64 I C -0.608 175.495 176.117 -0.023 0.000 1.191 64 I CA -0.279 61.012 61.300 -0.016 0.000 1.128 64 I CB 0.324 38.316 38.000 -0.013 0.000 1.585 64 I HN 0.190 nan 8.210 nan 0.000 0.558 65 E N 3.138 123.322 120.200 -0.027 0.000 2.413 65 E HA 0.042 4.392 4.350 0.000 0.000 0.263 65 E C 0.965 177.537 176.600 -0.047 0.000 1.015 65 E CA 0.086 56.464 56.400 -0.036 0.000 0.916 65 E CB 1.537 31.215 29.700 -0.038 0.000 0.947 65 E HN 0.330 nan 8.360 nan 0.000 0.440 66 K N 1.396 121.764 120.400 -0.053 0.000 2.167 66 K HA 0.085 4.405 4.320 0.000 0.000 0.203 66 K C 0.761 177.309 176.600 -0.087 0.000 1.052 66 K CA 0.574 56.822 56.287 -0.065 0.000 0.956 66 K CB 0.142 32.605 32.500 -0.061 0.000 0.735 66 K HN 0.451 nan 8.250 nan 0.000 0.451 67 I N 2.623 123.140 120.570 -0.088 0.000 2.371 67 I HA 0.042 4.212 4.170 0.000 0.000 0.290 67 I C -0.120 175.926 176.117 -0.120 0.000 1.028 67 I CA -0.192 61.040 61.300 -0.114 0.000 1.345 67 I CB 0.967 38.902 38.000 -0.109 0.000 1.407 67 I HN 0.014 nan 8.210 nan 0.000 0.501 68 Q N 6.919 126.631 119.800 -0.146 0.000 2.321 68 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 68 Q C -0.813 175.090 176.000 -0.161 0.000 1.032 68 Q CA -0.842 54.884 55.803 -0.128 0.000 0.784 68 Q CB 3.095 31.774 28.738 -0.099 0.000 1.264 68 Q HN 0.597 nan 8.270 nan 0.000 0.448 69 L N 3.339 124.469 121.223 -0.155 0.000 2.410 69 L HA 0.083 4.423 4.340 0.000 0.000 0.273 69 L C 1.225 178.046 176.870 -0.081 0.000 1.152 69 L CA -0.181 54.556 54.840 -0.171 0.000 0.855 69 L CB 0.368 42.337 42.059 -0.150 0.000 1.129 69 L HN 0.566 nan 8.230 nan 0.000 0.463 70 I N 1.025 121.570 120.570 -0.042 0.000 2.556 70 I HA 0.032 4.202 4.170 0.000 0.000 0.251 70 I C 0.736 176.870 176.117 0.030 0.000 1.105 70 I CA 0.992 62.312 61.300 0.033 0.000 1.436 70 I CB -0.857 37.220 38.000 0.129 0.000 1.139 70 I HN 0.695 nan 8.210 nan 0.000 0.438 71 D N -1.270 119.152 120.400 0.037 0.000 2.958 71 D HA 0.089 4.729 4.640 0.000 0.000 0.306 71 D C 0.304 176.588 176.300 -0.026 0.000 1.226 71 D CA -0.409 53.604 54.000 0.021 0.000 1.032 71 D CB 0.203 41.045 40.800 0.070 0.000 1.400 71 D HN -0.281 nan 8.370 nan 0.000 0.587 72 D N -1.475 118.846 120.400 -0.132 0.000 2.309 72 D HA -0.061 4.579 4.640 0.000 0.000 0.212 72 D C 0.486 176.560 176.300 -0.378 0.000 0.968 72 D CA 1.173 54.972 54.000 -0.336 0.000 0.882 72 D CB -0.053 40.389 40.800 -0.597 0.000 0.918 72 D HN 0.392 nan 8.370 nan 0.000 0.503 73 Y N -0.985 119.449 120.300 0.224 0.000 2.500 73 Y HA 0.273 4.823 4.550 0.000 0.000 0.246 73 Y C 0.039 176.155 175.900 0.360 0.000 1.146 73 Y CA -0.340 57.913 58.100 0.255 0.000 1.230 73 Y CB 1.305 39.843 38.460 0.131 0.000 1.214 73 Y HN -0.320 nan 8.280 nan 0.000 0.526 74 V N 0.469 120.626 119.914 0.405 0.000 2.668 74 V HA 0.811 4.931 4.120 0.000 0.000 0.304 74 V C -0.562 175.575 176.094 0.072 0.000 1.071 74 V CA -1.163 61.336 62.300 0.331 0.000 0.894 74 V CB 1.395 33.378 31.823 0.267 0.000 1.008 74 V HN 0.087 nan 8.190 nan 0.000 0.425 75 A N 3.264 126.067 122.820 -0.028 0.000 2.423 75 A HA 1.068 5.388 4.320 0.000 0.000 0.304 75 A C -0.383 177.139 177.584 -0.103 0.000 1.104 75 A CA -0.230 51.652 52.037 -0.259 0.000 0.757 75 A CB 2.029 20.596 19.000 -0.722 0.000 1.313 75 A HN 1.667 nan 8.150 nan 0.000 0.423 76 A N -0.086 122.608 122.820 -0.211 0.000 2.454 76 A HA 0.796 5.116 4.320 0.000 0.000 0.302 76 A C -1.109 176.301 177.584 -0.290 0.000 1.079 76 A CA -0.564 51.244 52.037 -0.381 0.000 0.731 76 A CB 1.570 20.154 19.000 -0.692 0.000 1.299 76 A HN 2.034 nan 8.150 nan 0.000 0.413 77 V N 1.089 120.829 119.914 -0.291 0.000 2.823 77 V HA 0.872 4.992 4.120 0.000 0.000 0.312 77 V C -0.049 175.921 176.094 -0.207 0.000 1.072 77 V CA 0.427 62.606 62.300 -0.203 0.000 0.937 77 V CB 2.395 34.133 31.823 -0.140 0.000 1.013 77 V HN 1.539 nan 8.190 nan 0.000 0.430 78 T N 1.994 116.458 114.554 -0.151 0.000 2.916 78 T HA 0.796 5.146 4.350 0.000 0.000 0.292 78 T C -0.554 174.100 174.700 -0.078 0.000 1.064 78 T CA -0.610 61.418 62.100 -0.121 0.000 1.011 78 T CB 1.767 70.570 68.868 -0.109 0.000 1.152 78 T HN 1.020 nan 8.240 nan 0.000 0.510 79 S N -0.507 115.160 115.700 -0.054 0.000 2.536 79 S HA 0.811 5.281 4.470 0.000 0.000 0.271 79 S C 0.036 174.628 174.600 -0.013 0.000 1.134 79 S CA 0.613 58.793 58.200 -0.033 0.000 0.897 79 S CB 0.830 64.011 63.200 -0.032 0.000 1.094 79 S HN 2.164 nan 8.310 nan 0.000 0.473 80 G N 2.603 111.400 108.800 -0.005 0.000 2.295 80 G HA2 -0.022 3.938 3.960 0.000 0.000 0.195 80 G HA3 -0.022 3.938 3.960 0.000 0.000 0.195 80 G C -1.370 173.538 174.900 0.014 0.000 1.269 80 G CA -0.584 44.523 45.100 0.012 0.000 1.170 80 G HN 1.003 nan 8.290 nan 0.000 0.511 81 L N 1.344 122.584 121.223 0.028 0.000 2.513 81 L HA 0.178 4.518 4.340 0.000 0.000 0.272 81 L C 1.975 178.861 176.870 0.027 0.000 1.187 81 L CA -0.430 54.428 54.840 0.030 0.000 0.895 81 L CB 0.836 42.921 42.059 0.043 0.000 1.147 81 L HN 0.424 nan 8.230 nan 0.000 0.483 82 V N 3.089 123.013 119.914 0.017 0.000 2.488 82 V HA -0.188 3.932 4.120 0.000 0.000 0.246 82 V C 2.263 178.366 176.094 0.016 0.000 1.046 82 V CA 1.810 64.115 62.300 0.008 0.000 1.053 82 V CB -0.439 31.385 31.823 0.001 0.000 0.679 82 V HN 1.007 nan 8.190 nan 0.000 0.458 83 A N 0.353 123.188 122.820 0.025 0.000 1.873 83 A HA -0.236 4.085 4.320 0.000 0.000 0.215 83 A C 1.950 179.568 177.584 0.056 0.000 1.186 83 A CA 2.048 54.105 52.037 0.034 0.000 0.616 83 A CB -0.736 18.283 19.000 0.032 0.000 0.823 83 A HN 0.496 nan 8.150 nan 0.000 0.442 84 D N 0.213 120.660 120.400 0.080 0.000 2.133 84 D HA -0.144 4.496 4.640 0.000 0.000 0.192 84 D C 2.205 178.563 176.300 0.096 0.000 1.001 84 D CA 1.863 55.955 54.000 0.154 0.000 0.844 84 D CB -0.449 40.466 40.800 0.192 0.000 0.944 84 D HN 0.432 nan 8.370 nan 0.000 0.447 85 A N 0.491 123.336 122.820 0.041 0.000 1.908 85 A HA -0.249 4.071 4.320 0.000 0.000 0.218 85 A C 2.165 179.738 177.584 -0.017 0.000 1.181 85 A CA 1.945 53.976 52.037 -0.011 0.000 0.627 85 A CB -0.589 18.399 19.000 -0.021 0.000 0.818 85 A HN 0.165 nan 8.150 nan 0.000 0.445 86 R N -0.498 120.004 120.500 0.003 0.000 2.073 86 R HA -0.101 4.239 4.340 0.000 0.000 0.234 86 R C 1.952 178.265 176.300 0.022 0.000 1.134 86 R CA 1.777 57.881 56.100 0.007 0.000 0.952 86 R CB -0.439 29.870 30.300 0.014 0.000 0.850 86 R HN 0.306 nan 8.270 nan 0.000 0.433 87 V N 1.341 121.278 119.914 0.039 0.000 2.392 87 V HA -0.251 3.870 4.120 0.000 0.000 0.249 87 V C 2.305 178.415 176.094 0.027 0.000 1.059 87 V CA 1.645 63.981 62.300 0.060 0.000 1.051 87 V CB -0.320 31.570 31.823 0.112 0.000 0.658 87 V HN 0.359 nan 8.190 nan 0.000 0.455 88 L N -0.956 120.230 121.223 -0.063 0.000 2.109 88 L HA -0.090 4.250 4.340 0.000 0.000 0.207 88 L C 2.417 179.320 176.870 0.055 0.000 1.086 88 L CA 0.793 55.560 54.840 -0.121 0.000 0.760 88 L CB -0.442 41.452 42.059 -0.275 0.000 0.910 88 L HN 0.182 nan 8.230 nan 0.000 0.437 89 V N -0.058 119.875 119.914 0.031 0.000 2.307 89 V HA -0.276 3.844 4.120 0.000 0.000 0.245 89 V C 2.113 178.249 176.094 0.070 0.000 1.045 89 V CA 1.866 64.195 62.300 0.049 0.000 1.024 89 V CB -0.500 31.317 31.823 -0.010 0.000 0.651 89 V HN 0.449 nan 8.190 nan 0.000 0.449 90 D N -0.356 120.081 120.400 0.062 0.000 2.104 90 D HA -0.223 4.417 4.640 0.000 0.000 0.194 90 D C 1.916 178.260 176.300 0.073 0.000 0.994 90 D CA 1.512 55.546 54.000 0.056 0.000 0.830 90 D CB -0.436 40.397 40.800 0.055 0.000 0.959 90 D HN 0.465 nan 8.370 nan 0.000 0.452 91 F N 1.821 121.757 119.950 -0.023 0.000 2.069 91 F HA -0.221 4.306 4.527 0.000 0.000 0.298 91 F C 2.347 178.139 175.800 -0.014 0.000 1.113 91 F CA 1.917 59.899 58.000 -0.029 0.000 1.214 91 F CB -0.208 38.750 39.000 -0.070 0.000 0.978 91 F HN -0.045 nan 8.300 nan 0.000 0.474 92 A N 0.422 123.374 122.820 0.221 0.000 1.940 92 A HA -0.219 4.101 4.320 0.000 0.000 0.219 92 A C 2.263 179.854 177.584 0.013 0.000 1.176 92 A CA 1.887 54.006 52.037 0.137 0.000 0.631 92 A CB -0.738 18.442 19.000 0.300 0.000 0.814 92 A HN 0.499 nan 8.150 nan 0.000 0.446 93 R N -0.709 119.797 120.500 0.010 0.000 2.066 93 R HA -0.004 4.336 4.340 0.000 0.000 0.232 93 R C 2.004 178.265 176.300 -0.066 0.000 1.131 93 R CA 1.593 57.685 56.100 -0.014 0.000 0.955 93 R CB -0.439 29.858 30.300 -0.004 0.000 0.851 93 R HN 0.574 nan 8.270 nan 0.000 0.432 94 I N -0.098 120.399 120.570 -0.122 0.000 2.202 94 I HA -0.274 3.896 4.170 0.000 0.000 0.242 94 I C 2.562 178.549 176.117 -0.217 0.000 1.091 94 I CA 1.113 62.315 61.300 -0.163 0.000 1.368 94 I CB -0.317 37.570 38.000 -0.188 0.000 1.058 94 I HN 0.148 nan 8.210 nan 0.000 0.410 95 S N 0.476 115.966 115.700 -0.349 0.000 2.383 95 S HA -0.218 4.252 4.470 0.000 0.000 0.229 95 S C 2.216 176.732 174.600 -0.139 0.000 1.030 95 S CA 1.500 59.512 58.200 -0.313 0.000 1.002 95 S CB -0.246 62.691 63.200 -0.438 0.000 0.829 95 S HN 0.480 nan 8.310 nan 0.000 0.467 96 A N 1.096 123.863 122.820 -0.088 0.000 1.902 96 A HA -0.124 4.196 4.320 0.000 0.000 0.217 96 A C 2.223 179.801 177.584 -0.009 0.000 1.181 96 A CA 1.576 53.598 52.037 -0.025 0.000 0.623 96 A CB -0.723 18.283 19.000 0.011 0.000 0.818 96 A HN 0.536 nan 8.150 nan 0.000 0.443 97 Q N -0.228 119.557 119.800 -0.026 0.000 2.084 97 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 97 Q C 2.179 178.162 176.000 -0.027 0.000 0.978 97 Q CA 1.779 57.571 55.803 -0.018 0.000 0.844 97 Q CB -0.613 28.109 28.738 -0.027 0.000 0.898 97 Q HN 0.829 nan 8.270 nan 0.000 0.426 98 Q N 0.433 120.200 119.800 -0.054 0.000 2.112 98 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 98 Q C 2.020 178.002 176.000 -0.029 0.000 0.987 98 Q CA 1.661 57.430 55.803 -0.057 0.000 0.858 98 Q CB -0.143 28.544 28.738 -0.084 0.000 0.905 98 Q HN 0.481 nan 8.270 nan 0.000 0.420 99 E N 0.782 120.989 120.200 0.012 0.000 2.150 99 E HA -0.174 4.176 4.350 0.000 0.000 0.193 99 E C 1.594 178.274 176.600 0.133 0.000 0.985 99 E CA 0.852 57.319 56.400 0.111 0.000 0.814 99 E CB 0.213 29.987 29.700 0.124 0.000 0.752 99 E HN 0.197 nan 8.360 nan 0.000 0.466 100 K N -0.163 120.278 120.400 0.069 0.000 2.103 100 K HA -0.054 4.266 4.320 0.000 0.000 0.204 100 K C 2.071 178.692 176.600 0.035 0.000 1.052 100 K CA 1.004 57.332 56.287 0.068 0.000 0.945 100 K CB 0.121 32.655 32.500 0.057 0.000 0.722 100 K HN -0.007 nan 8.250 nan 0.000 0.443 101 V N 1.220 121.132 119.914 -0.002 0.000 2.343 101 V HA -0.260 3.860 4.120 0.000 0.000 0.247 101 V C 2.047 178.092 176.094 -0.081 0.000 1.051 101 V CA 2.107 64.388 62.300 -0.033 0.000 1.036 101 V CB -0.545 31.252 31.823 -0.043 0.000 0.654 101 V HN 0.405 nan 8.190 nan 0.000 0.451 102 T N -0.885 113.580 114.554 -0.148 0.000 2.737 102 T HA -0.157 4.193 4.350 0.000 0.000 0.265 102 T C 1.551 175.992 174.700 -0.432 0.000 1.038 102 T CA 1.988 63.867 62.100 -0.369 0.000 1.144 102 T CB -0.259 68.253 68.868 -0.593 0.000 0.866 102 T HN 0.574 nan 8.240 nan 0.000 0.434 103 Y N -0.390 119.902 120.300 -0.013 0.000 2.430 103 Y HA 0.457 5.007 4.550 0.000 0.000 0.248 103 Y C 1.990 177.885 175.900 -0.008 0.000 1.108 103 Y CA -0.090 58.003 58.100 -0.011 0.000 1.264 103 Y CB 0.394 38.846 38.460 -0.014 0.000 1.172 103 Y HN 0.334 nan 8.280 nan 0.000 0.520 104 G N 0.377 109.247 108.800 0.117 0.000 2.234 104 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 104 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 104 G C 0.281 175.226 174.900 0.075 0.000 0.997 104 G CA 0.236 45.381 45.100 0.075 0.000 0.623 104 G HN 0.693 nan 8.290 nan 0.000 0.514 105 S N -1.564 114.195 115.700 0.098 0.000 2.636 105 S HA 0.658 5.128 4.470 0.000 0.000 0.266 105 S C -1.178 173.458 174.600 0.060 0.000 1.147 105 S CA -0.265 57.973 58.200 0.063 0.000 0.815 105 S CB 1.835 65.047 63.200 0.020 0.000 1.119 105 S HN 1.303 nan 8.310 nan 0.000 0.470 106 L N 2.711 123.952 121.223 0.030 0.000 2.313 106 L HA 0.533 4.873 4.340 0.000 0.000 0.273 106 L C 0.322 177.174 176.870 -0.030 0.000 1.028 106 L CA -0.524 54.322 54.840 0.011 0.000 0.871 106 L CB 0.786 42.869 42.059 0.040 0.000 1.242 106 L HN 0.749 nan 8.230 nan 0.000 0.434 107 V N 3.149 123.022 119.914 -0.067 0.000 2.379 107 V HA -0.039 4.081 4.120 0.000 0.000 0.245 107 V C 0.736 176.794 176.094 -0.060 0.000 1.044 107 V CA 1.177 63.431 62.300 -0.077 0.000 1.036 107 V CB -0.419 31.337 31.823 -0.111 0.000 0.664 107 V HN 0.793 nan 8.190 nan 0.000 0.453 108 N N -0.681 117.981 118.700 -0.063 0.000 2.549 108 N HA 0.289 5.029 4.740 0.000 0.000 0.281 108 N C 0.294 175.773 175.510 -0.051 0.000 1.084 108 N CA -0.294 52.732 53.050 -0.040 0.000 0.862 108 N CB 1.384 39.839 38.487 -0.052 0.000 1.333 108 N HN 0.118 nan 8.380 nan 0.000 0.523 109 I N 1.602 122.169 120.570 -0.004 0.000 2.502 109 I HA -0.250 3.920 4.170 0.000 0.000 0.258 109 I C 2.072 178.041 176.117 -0.247 0.000 1.172 109 I CA 1.020 62.297 61.300 -0.038 0.000 1.430 109 I CB 0.109 38.180 38.000 0.118 0.000 1.086 109 I HN 0.658 nan 8.210 nan 0.000 0.440 110 E N 1.300 121.339 120.200 -0.269 0.000 2.153 110 E HA -0.251 4.099 4.350 0.000 0.000 0.194 110 E C 1.742 178.082 176.600 -0.434 0.000 0.988 110 E CA 1.662 57.697 56.400 -0.608 0.000 0.811 110 E CB 0.027 29.542 29.700 -0.307 0.000 0.746 110 E HN 0.586 nan 8.360 nan 0.000 0.466 111 N N 0.289 118.836 118.700 -0.254 0.000 2.188 111 N HA -0.155 4.585 4.740 0.000 0.000 0.184 111 N C 1.724 177.119 175.510 -0.191 0.000 1.018 111 N CA 0.978 53.917 53.050 -0.185 0.000 0.858 111 N CB -0.153 38.258 38.487 -0.127 0.000 0.989 111 N HN 0.132 nan 8.380 nan 0.000 0.426 112 L N 0.624 121.714 121.223 -0.221 0.000 2.017 112 L HA -0.061 4.279 4.340 0.000 0.000 0.208 112 L C 1.758 178.411 176.870 -0.362 0.000 1.073 112 L CA 1.377 56.080 54.840 -0.227 0.000 0.745 112 L CB -0.497 41.443 42.059 -0.198 0.000 0.894 112 L HN -0.027 nan 8.230 nan 0.000 0.432 113 V N -0.119 119.455 119.914 -0.568 0.000 2.332 113 V HA -0.314 3.806 4.120 0.000 0.000 0.248 113 V C 2.638 178.494 176.094 -0.396 0.000 1.055 113 V CA 2.156 64.023 62.300 -0.722 0.000 1.038 113 V CB -0.805 30.499 31.823 -0.865 0.000 0.651 113 V HN 0.463 nan 8.190 nan 0.000 0.450 114 K N -0.215 119.998 120.400 -0.312 0.000 2.063 114 K HA -0.170 4.150 4.320 0.000 0.000 0.208 114 K C 2.409 178.952 176.600 -0.095 0.000 1.048 114 K CA 1.529 57.712 56.287 -0.174 0.000 0.928 114 K CB -0.230 32.182 32.500 -0.147 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.442 115 R N 0.228 120.687 120.500 -0.068 0.000 2.092 115 R HA -0.083 4.257 4.340 0.000 0.000 0.231 115 R C 2.268 178.629 176.300 0.102 0.000 1.119 115 R CA 1.101 57.233 56.100 0.054 0.000 0.970 115 R CB -0.286 30.070 30.300 0.092 0.000 0.864 115 R HN 0.022 nan 8.270 nan 0.000 0.440 116 V N 0.932 120.862 119.914 0.027 0.000 2.307 116 V HA -0.193 3.927 4.120 0.000 0.000 0.245 116 V C 2.444 178.451 176.094 -0.144 0.000 1.045 116 V CA 1.926 64.203 62.300 -0.039 0.000 1.024 116 V CB -0.671 31.140 31.823 -0.020 0.000 0.651 116 V HN 0.375 nan 8.190 nan 0.000 0.449 117 A N -0.082 122.677 122.820 -0.102 0.000 1.933 117 A HA -0.245 4.075 4.320 0.000 0.000 0.218 117 A C 1.954 179.511 177.584 -0.045 0.000 1.175 117 A CA 2.002 54.000 52.037 -0.065 0.000 0.628 117 A CB -0.583 18.386 19.000 -0.050 0.000 0.814 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 D N -0.929 119.448 120.400 -0.038 0.000 2.144 118 D HA -0.140 4.500 4.640 0.000 0.000 0.200 118 D C 2.056 178.354 176.300 -0.003 0.000 0.978 118 D CA 1.655 55.656 54.000 0.002 0.000 0.833 118 D CB -0.368 40.446 40.800 0.022 0.000 0.961 118 D HN 0.603 nan 8.370 nan 0.000 0.470 119 Q N 0.232 119.961 119.800 -0.120 0.000 2.096 119 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 119 Q C 2.032 177.982 176.000 -0.084 0.000 0.982 119 Q CA 1.440 57.106 55.803 -0.229 0.000 0.850 119 Q CB -0.175 28.084 28.738 -0.799 0.000 0.901 119 Q HN 0.267 nan 8.270 nan 0.000 0.422 120 M N -0.425 119.108 119.600 -0.112 0.000 2.156 120 M HA -0.141 4.339 4.480 0.000 0.000 0.264 120 M C 2.312 178.718 176.300 0.176 0.000 1.067 120 M CA 1.454 56.794 55.300 0.067 0.000 1.131 120 M CB -0.333 32.257 32.600 -0.017 0.000 1.368 120 M HN 0.263 nan 8.290 nan 0.000 0.416 121 Q N 1.176 121.043 119.800 0.111 0.000 2.096 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 121 Q C 1.799 177.912 176.000 0.187 0.000 0.982 121 Q CA 1.894 57.768 55.803 0.119 0.000 0.850 121 Q CB -0.271 28.514 28.738 0.078 0.000 0.901 121 Q HN 0.608 nan 8.270 nan 0.000 0.422 122 Q N -0.875 119.078 119.800 0.255 0.000 2.152 122 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 122 Q C 1.368 177.590 176.000 0.369 0.000 0.985 122 Q CA 1.467 57.482 55.803 0.353 0.000 0.863 122 Q CB -0.140 28.794 28.738 0.327 0.000 0.904 122 Q HN 0.445 nan 8.270 nan 0.000 0.422 123 Y N -0.259 120.113 120.300 0.120 0.000 2.553 123 Y HA -0.039 4.511 4.550 0.000 0.000 0.303 123 Y C 1.848 177.764 175.900 0.027 0.000 1.194 123 Y CA 1.061 59.193 58.100 0.053 0.000 1.305 123 Y CB -0.077 38.356 38.460 -0.046 0.000 1.045 123 Y HN 0.159 nan 8.280 nan 0.000 0.514 124 T N -4.781 109.858 114.554 0.142 0.000 3.085 124 T HA 0.114 4.464 4.350 0.000 0.000 0.264 124 T C 1.239 175.909 174.700 -0.051 0.000 1.019 124 T CA 0.025 62.141 62.100 0.026 0.000 0.910 124 T CB 0.306 69.179 68.868 0.009 0.000 1.059 124 T HN 0.336 nan 8.240 nan 0.000 0.542 125 Q N -0.532 119.247 119.800 -0.035 0.000 2.288 125 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 125 Q C -0.949 174.813 176.000 -0.396 0.000 0.835 125 Q CA -0.262 55.412 55.803 -0.215 0.000 0.958 125 Q CB 0.747 29.331 28.738 -0.258 0.000 1.125 125 Q HN 0.619 nan 8.270 nan 0.000 0.513 126 Y N -0.248 119.995 120.300 -0.096 0.000 2.335 126 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 126 Y C 0.745 176.571 175.900 -0.122 0.000 0.977 126 Y CA -0.725 57.309 58.100 -0.109 0.000 1.114 126 Y CB 1.682 40.055 38.460 -0.145 0.000 1.182 126 Y HN 0.039 nan 8.280 nan 0.000 0.463 127 G N 0.608 109.420 108.800 0.021 0.000 2.636 127 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 127 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 127 G C 0.862 175.750 174.900 -0.020 0.000 1.216 127 G CA 0.023 45.115 45.100 -0.013 0.000 0.854 127 G HN 1.297 nan 8.290 nan 0.000 0.572 128 G N -2.124 106.656 108.800 -0.035 0.000 2.148 128 G HA2 -0.070 3.890 3.960 0.000 0.000 0.254 128 G HA3 -0.070 3.890 3.960 0.000 0.000 0.254 128 G C 0.035 174.888 174.900 -0.078 0.000 0.981 128 G CA 0.469 45.541 45.100 -0.046 0.000 0.670 128 G HN 1.463 nan 8.290 nan 0.000 0.528 129 V N 0.674 120.529 119.914 -0.099 0.000 2.888 129 V HA 0.713 4.833 4.120 0.000 0.000 0.309 129 V C 0.336 176.379 176.094 -0.084 0.000 1.114 129 V CA -0.675 61.531 62.300 -0.156 0.000 0.940 129 V CB 2.012 33.618 31.823 -0.362 0.000 1.021 129 V HN 0.719 nan 8.190 nan 0.000 0.426 130 R N 3.402 123.875 120.500 -0.045 0.000 2.598 130 R HA 0.761 5.101 4.340 0.000 0.000 0.279 130 R C -2.885 173.417 176.300 0.003 0.000 0.984 130 R CA -1.905 54.185 56.100 -0.017 0.000 0.999 130 R CB 1.073 31.366 30.300 -0.013 0.000 1.114 130 R HN 0.358 nan 8.270 nan 0.000 0.493 131 P HA -0.031 nan 4.420 nan 0.000 0.270 131 P C -1.139 176.134 177.300 -0.045 0.000 1.223 131 P CA -0.081 63.044 63.100 0.043 0.000 0.785 131 P CB 0.192 31.932 31.700 0.066 0.000 0.923 132 Y N -0.044 120.268 120.300 0.020 0.000 2.465 132 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 132 Y C 1.887 177.788 175.900 0.001 0.000 1.102 132 Y CA 0.278 58.363 58.100 -0.026 0.000 1.358 132 Y CB -0.142 38.261 38.460 -0.095 0.000 1.213 132 Y HN 0.401 nan 8.280 nan 0.000 0.525 133 G N 3.622 112.507 108.800 0.142 0.000 3.401 133 G HA2 0.394 4.354 3.960 0.000 0.000 0.251 133 G HA3 0.394 4.354 3.960 0.000 0.000 0.251 133 G C -0.833 174.118 174.900 0.085 0.000 0.960 133 G CA -0.087 45.072 45.100 0.098 0.000 1.900 133 G HN 0.409 nan 8.290 nan 0.000 0.645 134 V N -0.123 119.846 119.914 0.091 0.000 2.808 134 V HA 0.548 4.668 4.120 0.000 0.000 0.308 134 V C -0.262 175.852 176.094 0.034 0.000 1.099 134 V CA -0.764 61.565 62.300 0.048 0.000 0.920 134 V CB 2.179 34.019 31.823 0.028 0.000 1.014 134 V HN 0.309 nan 8.190 nan 0.000 0.425 135 S N 3.777 119.485 115.700 0.013 0.000 2.578 135 S HA 0.925 5.395 4.470 0.000 0.000 0.301 135 S C -0.997 173.584 174.600 -0.031 0.000 1.091 135 S CA -0.527 57.679 58.200 0.012 0.000 1.032 135 S CB 1.645 64.855 63.200 0.017 0.000 1.064 135 S HN 0.462 nan 8.310 nan 0.000 0.508 136 L N 1.851 123.059 121.223 -0.025 0.000 2.409 136 L HA 0.639 4.979 4.340 0.000 0.000 0.262 136 L C -0.993 175.823 176.870 -0.090 0.000 0.992 136 L CA -0.285 54.465 54.840 -0.150 0.000 0.817 136 L CB 1.445 43.336 42.059 -0.281 0.000 1.350 136 L HN 0.549 nan 8.230 nan 0.000 0.411 137 I N 1.643 122.096 120.570 -0.194 0.000 2.404 137 I HA 0.449 4.620 4.170 0.000 0.000 0.293 137 I C -1.057 174.933 176.117 -0.212 0.000 0.992 137 I CA -0.272 60.992 61.300 -0.060 0.000 1.149 137 I CB 1.349 39.321 38.000 -0.047 0.000 1.315 137 I HN 0.329 nan 8.210 nan 0.000 0.446 138 F N 4.544 124.580 119.950 0.144 0.000 2.443 138 F HA 0.747 5.274 4.527 0.000 0.000 0.335 138 F C 0.344 176.262 175.800 0.196 0.000 1.104 138 F CA -0.581 57.514 58.000 0.159 0.000 1.013 138 F CB 1.839 40.949 39.000 0.183 0.000 1.136 138 F HN 0.409 nan 8.300 nan 0.000 0.470 139 A N 2.044 125.065 122.820 0.335 0.000 2.398 139 A HA 0.918 5.238 4.320 0.000 0.000 0.301 139 A C -0.442 177.369 177.584 0.378 0.000 1.041 139 A CA -0.125 52.092 52.037 0.300 0.000 0.711 139 A CB 1.386 20.532 19.000 0.243 0.000 1.240 139 A HN 1.061 nan 8.150 nan 0.000 0.420 140 G N 0.094 109.074 108.800 0.299 0.000 2.490 140 G HA2 0.551 4.511 3.960 0.000 0.000 0.308 140 G HA3 0.551 4.511 3.960 0.000 0.000 0.308 140 G C -1.807 173.184 174.900 0.152 0.000 1.286 140 G CA -0.500 44.781 45.100 0.301 0.000 0.825 140 G HN 0.775 nan 8.290 nan 0.000 0.479 141 I N 1.547 122.203 120.570 0.143 0.000 2.465 141 I HA 0.464 4.634 4.170 0.000 0.000 0.291 141 I C -0.798 175.335 176.117 0.027 0.000 1.014 141 I CA -0.656 60.674 61.300 0.050 0.000 1.093 141 I CB 2.298 40.297 38.000 -0.001 0.000 1.267 141 I HN 0.784 nan 8.210 nan 0.000 0.431 142 D N 3.043 123.443 120.400 -0.000 0.000 2.846 142 D HA 0.203 4.843 4.640 0.000 0.000 0.273 142 D C -0.030 176.237 176.300 -0.055 0.000 1.145 142 D CA -0.498 53.484 54.000 -0.030 0.000 1.091 142 D CB 0.530 41.337 40.800 0.012 0.000 1.364 142 D HN 0.391 nan 8.370 nan 0.000 0.613 143 Q N -0.825 118.942 119.800 -0.054 0.000 2.415 143 Q HA 0.294 4.634 4.340 0.000 0.000 0.206 143 Q C 1.025 177.001 176.000 -0.039 0.000 0.946 143 Q CA 0.341 56.110 55.803 -0.057 0.000 0.951 143 Q CB 0.181 28.883 28.738 -0.060 0.000 1.026 143 Q HN 0.440 nan 8.270 nan 0.000 0.510 144 I N -1.654 118.900 120.570 -0.026 0.000 3.616 144 I HA 0.254 4.424 4.170 0.000 0.000 0.296 144 I C 1.038 177.142 176.117 -0.022 0.000 1.226 144 I CA 0.497 61.786 61.300 -0.017 0.000 1.394 144 I CB 0.891 38.891 38.000 0.000 0.000 1.171 144 I HN 0.189 nan 8.210 nan 0.000 0.442 145 G N 0.944 109.730 108.800 -0.024 0.000 2.339 145 G HA2 0.048 4.008 3.960 0.000 0.000 0.275 145 G HA3 0.048 4.008 3.960 0.000 0.000 0.275 145 G C -3.114 171.764 174.900 -0.037 0.000 1.323 145 G CA -0.910 44.167 45.100 -0.038 0.000 0.927 145 G HN -0.243 nan 8.290 nan 0.000 0.486 146 P HA 0.433 nan 4.420 nan 0.000 0.268 146 P C -0.611 176.658 177.300 -0.053 0.000 1.205 146 P CA 0.118 63.171 63.100 -0.078 0.000 0.771 146 P CB 0.498 32.105 31.700 -0.156 0.000 0.858 147 R N 2.291 122.782 120.500 -0.016 0.000 2.673 147 R HA 0.699 5.039 4.340 0.000 0.000 0.281 147 R C -1.303 174.966 176.300 -0.052 0.000 0.991 147 R CA -1.021 55.049 56.100 -0.049 0.000 0.896 147 R CB 1.549 31.930 30.300 0.136 0.000 1.201 147 R HN 0.381 nan 8.270 nan 0.000 0.457 148 L N 2.297 123.360 121.223 -0.267 0.000 2.470 148 L HA 0.640 4.980 4.340 0.000 0.000 0.268 148 L C -1.756 174.915 176.870 -0.332 0.000 0.964 148 L CA -0.327 54.438 54.840 -0.124 0.000 0.839 148 L CB 1.435 43.475 42.059 -0.031 0.000 1.276 148 L HN 0.532 nan 8.230 nan 0.000 0.403 149 F N 2.461 122.552 119.950 0.236 0.000 2.588 149 F HA 0.600 5.127 4.527 0.000 0.000 0.314 149 F C -0.434 175.563 175.800 0.328 0.000 1.069 149 F CA -0.629 57.525 58.000 0.257 0.000 0.931 149 F CB 2.037 41.146 39.000 0.182 0.000 1.260 149 F HN 0.597 nan 8.300 nan 0.000 0.465 150 D N 0.165 120.894 120.400 0.549 0.000 2.414 150 D HA 0.567 5.207 4.640 0.000 0.000 0.241 150 D C -1.369 175.138 176.300 0.345 0.000 1.008 150 D CA -0.726 53.514 54.000 0.399 0.000 1.001 150 D CB 1.852 42.826 40.800 0.290 0.000 1.277 150 D HN 0.626 nan 8.370 nan 0.000 0.538 151 C N 1.931 121.386 119.300 0.259 0.000 2.752 151 C HA 0.579 5.039 4.460 0.000 0.000 0.360 151 C C -1.477 173.591 174.990 0.131 0.000 1.081 151 C CA -0.437 58.702 59.018 0.201 0.000 1.272 151 C CB 0.450 28.356 27.740 0.276 0.000 1.754 151 C HN 0.797 nan 8.230 nan 0.000 0.483 152 D N 4.745 125.205 120.400 0.099 0.000 2.506 152 D HA 0.536 5.176 4.640 0.000 0.000 0.254 152 D C -2.176 174.163 176.300 0.066 0.000 1.089 152 D CA -1.624 52.421 54.000 0.075 0.000 1.050 152 D CB 0.946 41.789 40.800 0.072 0.000 1.221 152 D HN 0.213 nan 8.370 nan 0.000 0.589 153 P HA -0.034 nan 4.420 nan 0.000 0.218 153 P C 0.977 178.326 177.300 0.082 0.000 1.146 153 P CA 2.228 65.381 63.100 0.087 0.000 0.813 153 P CB -0.026 31.724 31.700 0.083 0.000 0.778 154 A N -0.872 121.982 122.820 0.056 0.000 2.167 154 A HA 0.316 4.636 4.320 0.000 0.000 0.214 154 A C 1.711 179.325 177.584 0.049 0.000 1.151 154 A CA 0.969 53.032 52.037 0.044 0.000 0.735 154 A CB -1.378 17.635 19.000 0.022 0.000 0.802 154 A HN 0.254 nan 8.150 nan 0.000 0.467 155 G N -1.072 107.757 108.800 0.049 0.000 2.160 155 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 155 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 155 G C 0.273 175.192 174.900 0.032 0.000 1.022 155 G CA 0.444 45.564 45.100 0.033 0.000 0.741 155 G HN 0.583 nan 8.290 nan 0.000 0.508 156 T N 1.036 115.617 114.554 0.045 0.000 2.832 156 T HA 0.570 4.920 4.350 0.000 0.000 0.296 156 T C 0.750 175.493 174.700 0.071 0.000 0.968 156 T CA 0.567 62.696 62.100 0.048 0.000 1.107 156 T CB 1.180 70.077 68.868 0.049 0.000 0.916 156 T HN 0.977 nan 8.240 nan 0.000 0.517 157 I N 0.916 121.526 120.570 0.066 0.000 2.689 157 I HA 0.749 4.919 4.170 0.000 0.000 0.299 157 I C -0.933 175.245 176.117 0.101 0.000 1.059 157 I CA -1.053 60.312 61.300 0.107 0.000 1.055 157 I CB 2.371 40.410 38.000 0.065 0.000 1.243 157 I HN 0.429 nan 8.210 nan 0.000 0.425 158 N N 2.633 121.415 118.700 0.137 0.000 2.242 158 N HA 0.338 5.078 4.740 0.000 0.000 0.292 158 N C -1.696 173.737 175.510 -0.129 0.000 1.125 158 N CA -0.822 52.177 53.050 -0.085 0.000 0.783 158 N CB 2.451 40.761 38.487 -0.296 0.000 1.558 158 N HN 0.715 nan 8.380 nan 0.000 0.472 159 E N 1.255 121.280 120.200 -0.291 0.000 2.231 159 E HA 0.367 4.717 4.350 0.000 0.000 0.277 159 E C -1.344 174.886 176.600 -0.618 0.000 0.999 159 E CA -0.328 55.768 56.400 -0.507 0.000 0.827 159 E CB 0.869 30.265 29.700 -0.506 0.000 1.101 159 E HN 0.457 nan 8.360 nan 0.000 0.393 160 Y N 1.390 121.537 120.300 -0.254 0.000 2.609 160 Y HA 0.261 4.811 4.550 0.000 0.000 0.342 160 Y C 0.776 176.562 175.900 -0.190 0.000 1.058 160 Y CA -0.808 57.186 58.100 -0.177 0.000 1.055 160 Y CB 1.782 40.155 38.460 -0.145 0.000 1.292 160 Y HN 0.434 nan 8.280 nan 0.000 0.476 161 K N 1.021 121.426 120.400 0.008 0.000 2.166 161 K HA 0.473 4.793 4.320 0.000 0.000 0.201 161 K C -0.141 176.268 176.600 -0.319 0.000 1.052 161 K CA 0.818 57.035 56.287 -0.116 0.000 0.969 161 K CB 0.502 32.946 32.500 -0.093 0.000 0.761 161 K HN 0.547 nan 8.250 nan 0.000 0.459 162 A N 0.266 122.872 122.820 -0.356 0.000 2.572 162 A HA 0.646 4.966 4.320 0.000 0.000 0.295 162 A C -0.865 176.518 177.584 -0.336 0.000 1.072 162 A CA -0.501 51.311 52.037 -0.375 0.000 0.691 162 A CB 2.095 20.723 19.000 -0.620 0.000 1.291 162 A HN -0.043 nan 8.150 nan 0.000 0.404 163 T N -1.079 113.270 114.554 -0.342 0.000 2.700 163 T HA 0.786 5.136 4.350 0.000 0.000 0.307 163 T C -1.462 173.063 174.700 -0.291 0.000 1.580 163 T CA 0.475 62.282 62.100 -0.488 0.000 0.992 163 T CB 1.275 69.477 68.868 -1.110 0.000 1.577 163 T HN 2.495 nan 8.240 nan 0.000 0.496 164 A N 1.152 123.815 122.820 -0.262 0.000 2.609 164 A HA 0.938 5.258 4.320 0.000 0.000 0.291 164 A C -1.400 176.108 177.584 -0.128 0.000 1.096 164 A CA -0.656 51.288 52.037 -0.156 0.000 0.684 164 A CB 1.139 20.072 19.000 -0.111 0.000 1.282 164 A HN 1.441 nan 8.150 nan 0.000 0.412 165 I N -2.668 117.848 120.570 -0.089 0.000 3.102 165 I HA 0.913 5.083 4.170 0.000 0.000 0.310 165 I C 0.209 176.296 176.117 -0.050 0.000 1.246 165 I CA -0.320 60.943 61.300 -0.061 0.000 0.979 165 I CB 1.963 39.930 38.000 -0.055 0.000 1.267 165 I HN 2.247 nan 8.210 nan 0.000 0.451 166 G N 2.513 111.294 108.800 -0.033 0.000 2.631 166 G HA2 -0.155 3.805 3.960 0.000 0.000 0.504 166 G HA3 -0.155 3.805 3.960 0.000 0.000 0.504 166 G C 0.331 175.217 174.900 -0.022 0.000 1.306 166 G CA 0.043 45.127 45.100 -0.027 0.000 0.897 166 G HN 1.534 nan 8.290 nan 0.000 0.520 167 S N -1.080 114.609 115.700 -0.019 0.000 2.382 167 S HA 0.105 4.575 4.470 0.000 0.000 0.228 167 S C 2.221 176.812 174.600 -0.016 0.000 1.027 167 S CA 2.054 60.246 58.200 -0.014 0.000 0.991 167 S CB -0.271 62.921 63.200 -0.013 0.000 0.823 167 S HN 2.185 nan 8.310 nan 0.000 0.469 168 G N 1.110 109.895 108.800 -0.025 0.000 3.327 168 G HA2 0.163 4.123 3.960 0.000 0.000 0.240 168 G HA3 0.163 4.123 3.960 0.000 0.000 0.240 168 G C 0.943 175.826 174.900 -0.028 0.000 1.222 168 G CA -0.150 44.934 45.100 -0.027 0.000 0.871 168 G HN 0.533 nan 8.290 nan 0.000 0.525 169 K N 0.585 120.969 120.400 -0.026 0.000 2.026 169 K HA -0.121 4.199 4.320 0.000 0.000 0.208 169 K C 1.592 178.180 176.600 -0.019 0.000 1.048 169 K CA 1.833 58.100 56.287 -0.033 0.000 0.929 169 K CB -0.039 32.441 32.500 -0.033 0.000 0.713 169 K HN 0.254 nan 8.250 nan 0.000 0.439 170 D N 0.378 120.776 120.400 -0.004 0.000 2.123 170 D HA -0.089 4.551 4.640 0.000 0.000 0.200 170 D C 1.854 178.169 176.300 0.025 0.000 0.976 170 D CA 1.306 55.312 54.000 0.010 0.000 0.831 170 D CB -0.072 40.737 40.800 0.015 0.000 0.974 170 D HN 0.351 nan 8.370 nan 0.000 0.469 171 A N 0.597 123.431 122.820 0.024 0.000 1.865 171 A HA -0.185 4.135 4.320 0.000 0.000 0.217 171 A C 2.383 180.009 177.584 0.069 0.000 1.191 171 A CA 1.363 53.428 52.037 0.045 0.000 0.623 171 A CB -1.002 18.011 19.000 0.022 0.000 0.826 171 A HN 0.146 nan 8.150 nan 0.000 0.444 172 V N -0.440 119.486 119.914 0.021 0.000 2.343 172 V HA -0.232 3.888 4.120 0.000 0.000 0.247 172 V C 2.557 178.693 176.094 0.070 0.000 1.051 172 V CA 2.037 64.345 62.300 0.013 0.000 1.036 172 V CB -0.755 31.041 31.823 -0.046 0.000 0.654 172 V HN 0.380 nan 8.190 nan 0.000 0.451 173 V N -0.611 119.322 119.914 0.031 0.000 2.379 173 V HA -0.211 3.909 4.120 0.000 0.000 0.245 173 V C 2.641 178.772 176.094 0.062 0.000 1.044 173 V CA 2.135 64.446 62.300 0.019 0.000 1.036 173 V CB -0.505 31.305 31.823 -0.021 0.000 0.664 173 V HN 0.610 nan 8.190 nan 0.000 0.453 174 S N -0.324 115.422 115.700 0.075 0.000 2.359 174 S HA -0.247 4.223 4.470 0.000 0.000 0.224 174 S C 1.952 176.618 174.600 0.111 0.000 1.035 174 S CA 2.039 60.286 58.200 0.078 0.000 1.018 174 S CB -0.467 62.777 63.200 0.073 0.000 0.876 174 S HN 0.557 nan 8.310 nan 0.000 0.448 175 F N 1.344 121.299 119.950 0.009 0.000 2.134 175 F HA -0.010 4.517 4.527 0.000 0.000 0.299 175 F C 1.776 177.598 175.800 0.036 0.000 1.097 175 F CA 1.153 59.165 58.000 0.020 0.000 1.264 175 F CB -0.339 38.669 39.000 0.014 0.000 1.001 175 F HN 0.232 nan 8.300 nan 0.000 0.479 176 L N 0.475 121.879 121.223 0.301 0.000 2.156 176 L HA -0.125 4.215 4.340 0.000 0.000 0.208 176 L C 2.285 179.230 176.870 0.124 0.000 1.095 176 L CA 1.532 56.510 54.840 0.229 0.000 0.770 176 L CB -1.299 40.850 42.059 0.150 0.000 0.914 176 L HN 0.222 nan 8.230 nan 0.000 0.439 177 E N -0.503 119.738 120.200 0.069 0.000 2.204 177 E HA -0.228 4.122 4.350 0.000 0.000 0.195 177 E C 2.201 178.815 176.600 0.024 0.000 0.990 177 E CA 1.022 57.451 56.400 0.048 0.000 0.821 177 E CB 0.177 29.897 29.700 0.034 0.000 0.750 177 E HN 0.534 nan 8.360 nan 0.000 0.477 178 R N -0.564 119.914 120.500 -0.036 0.000 2.146 178 R HA 0.106 4.446 4.340 0.000 0.000 0.206 178 R C 1.741 177.981 176.300 -0.100 0.000 1.049 178 R CA 0.438 56.492 56.100 -0.078 0.000 1.029 178 R CB -0.036 30.192 30.300 -0.119 0.000 0.949 178 R HN -0.041 nan 8.270 nan 0.000 0.471 179 E N 0.841 120.941 120.200 -0.167 0.000 2.170 179 E HA -0.077 4.273 4.350 0.000 0.000 0.191 179 E C -0.243 176.367 176.600 0.016 0.000 0.981 179 E CA 0.246 56.558 56.400 -0.147 0.000 0.830 179 E CB -0.184 29.317 29.700 -0.331 0.000 0.775 179 E HN 0.248 nan 8.360 nan 0.000 0.470 180 Y N 2.642 122.940 120.300 -0.004 0.000 2.721 180 Y HA -0.061 4.489 4.550 0.000 0.000 0.329 180 Y C -0.042 175.874 175.900 0.027 0.000 1.211 180 Y CA 0.503 58.626 58.100 0.038 0.000 1.512 180 Y CB 0.285 38.776 38.460 0.051 0.000 1.249 180 Y HN -0.293 nan 8.280 nan 0.000 0.549 181 K N 6.134 126.082 120.400 -0.752 0.000 2.270 181 K HA 0.158 4.478 4.320 0.000 0.000 0.255 181 K C 0.690 176.773 176.600 -0.861 0.000 0.936 181 K CA -0.938 55.005 56.287 -0.572 0.000 0.809 181 K CB 1.850 34.186 32.500 -0.272 0.000 1.131 181 K HN 0.689 nan 8.250 nan 0.000 0.427 182 E N 1.704 121.660 120.200 -0.406 0.000 2.041 182 E HA -0.246 4.104 4.350 0.000 0.000 0.227 182 E C 0.004 176.541 176.600 -0.105 0.000 1.039 182 E CA 1.853 58.160 56.400 -0.155 0.000 0.904 182 E CB -0.135 29.553 29.700 -0.020 0.000 0.808 182 E HN 0.553 nan 8.360 nan 0.000 0.510 183 N N 0.620 119.288 118.700 -0.053 0.000 2.920 183 N HA 0.203 4.943 4.740 0.000 0.000 0.310 183 N C -0.612 174.923 175.510 0.041 0.000 1.384 183 N CA -0.208 52.852 53.050 0.016 0.000 1.083 183 N CB 0.201 38.700 38.487 0.019 0.000 1.389 183 N HN 0.025 nan 8.380 nan 0.000 0.521 184 L N 0.625 121.871 121.223 0.038 0.000 2.467 184 L HA 0.283 4.623 4.340 0.000 0.000 0.270 184 L C -1.837 175.104 176.870 0.118 0.000 1.205 184 L CA -1.668 53.200 54.840 0.047 0.000 0.828 184 L CB 0.120 42.183 42.059 0.007 0.000 1.101 184 L HN 0.060 nan 8.230 nan 0.000 0.479 185 P HA 0.046 nan 4.420 nan 0.000 0.274 185 P C 0.288 177.496 177.300 -0.153 0.000 1.237 185 P CA -0.428 62.689 63.100 0.029 0.000 0.793 185 P CB 0.664 32.373 31.700 0.014 0.000 0.977 186 E N 1.910 121.896 120.200 -0.358 0.000 2.065 186 E HA -0.301 4.049 4.350 0.000 0.000 0.201 186 E C 1.464 177.845 176.600 -0.365 0.000 1.016 186 E CA 1.739 57.641 56.400 -0.829 0.000 0.818 186 E CB -0.138 29.194 29.700 -0.614 0.000 0.749 186 E HN 0.297 nan 8.360 nan 0.000 0.453 187 K N -0.057 120.287 120.400 -0.094 0.000 2.063 187 K HA -0.198 4.122 4.320 0.000 0.000 0.208 187 K C 2.170 178.844 176.600 0.124 0.000 1.048 187 K CA 1.791 58.149 56.287 0.119 0.000 0.928 187 K CB -0.087 32.488 32.500 0.126 0.000 0.713 187 K HN 0.286 nan 8.250 nan 0.000 0.442 188 E N -0.090 120.127 120.200 0.028 0.000 2.158 188 E HA -0.091 4.259 4.350 0.000 0.000 0.191 188 E C 1.941 178.549 176.600 0.013 0.000 0.982 188 E CA 0.601 57.023 56.400 0.038 0.000 0.823 188 E CB 0.047 29.758 29.700 0.019 0.000 0.766 188 E HN 0.285 nan 8.360 nan 0.000 0.468 189 A N 1.063 123.850 122.820 -0.055 0.000 1.858 189 A HA -0.156 4.164 4.320 0.000 0.000 0.216 189 A C 2.502 180.050 177.584 -0.061 0.000 1.190 189 A CA 1.233 53.250 52.037 -0.033 0.000 0.617 189 A CB -0.794 18.162 19.000 -0.074 0.000 0.827 189 A HN 0.109 nan 8.150 nan 0.000 0.443 190 V N -0.051 119.760 119.914 -0.172 0.000 2.282 190 V HA -0.281 3.839 4.120 0.000 0.000 0.249 190 V C 2.737 178.722 176.094 -0.181 0.000 1.057 190 V CA 2.592 64.712 62.300 -0.300 0.000 1.032 190 V CB -1.494 29.944 31.823 -0.642 0.000 0.645 190 V HN 0.620 nan 8.190 nan 0.000 0.447 191 T N 0.490 115.061 114.554 0.029 0.000 2.674 191 T HA -0.200 4.150 4.350 0.000 0.000 0.265 191 T C 1.924 176.673 174.700 0.081 0.000 1.039 191 T CA 1.897 64.084 62.100 0.146 0.000 1.150 191 T CB -0.434 68.556 68.868 0.204 0.000 0.864 191 T HN 0.309 nan 8.240 nan 0.000 0.427 192 L N 1.631 122.907 121.223 0.088 0.000 2.043 192 L HA -0.017 4.323 4.340 0.000 0.000 0.212 192 L C 2.509 179.430 176.870 0.085 0.000 1.075 192 L CA 2.225 57.148 54.840 0.139 0.000 0.752 192 L CB -1.339 40.815 42.059 0.160 0.000 0.891 192 L HN 0.307 nan 8.230 nan 0.000 0.432 193 G N -0.081 108.732 108.800 0.021 0.000 2.446 193 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 193 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 193 G C 1.560 176.396 174.900 -0.108 0.000 1.168 193 G CA 1.023 46.098 45.100 -0.043 0.000 0.771 193 G HN 0.396 nan 8.290 nan 0.000 0.551 194 I N 0.864 121.372 120.570 -0.103 0.000 2.179 194 I HA -0.102 4.068 4.170 0.000 0.000 0.242 194 I C 2.570 178.603 176.117 -0.139 0.000 1.088 194 I CA 1.274 62.513 61.300 -0.101 0.000 1.357 194 I CB -0.930 37.049 38.000 -0.035 0.000 1.051 194 I HN 0.226 nan 8.210 nan 0.000 0.409 195 K N 1.066 121.391 120.400 -0.124 0.000 2.001 195 K HA -0.233 4.087 4.320 0.000 0.000 0.214 195 K C 2.208 178.411 176.600 -0.662 0.000 1.050 195 K CA 2.134 58.290 56.287 -0.217 0.000 0.934 195 K CB -0.125 32.375 32.500 -0.000 0.000 0.718 195 K HN 0.276 nan 8.250 nan 0.000 0.443 196 A N 1.000 123.330 122.820 -0.817 0.000 1.908 196 A HA -0.188 4.132 4.320 0.000 0.000 0.218 196 A C 2.047 179.311 177.584 -0.534 0.000 1.181 196 A CA 1.510 52.910 52.037 -1.061 0.000 0.627 196 A CB -0.612 18.181 19.000 -0.345 0.000 0.818 196 A HN 0.389 nan 8.150 nan 0.000 0.445 197 L N -0.317 120.716 121.223 -0.317 0.000 2.056 197 L HA -0.118 4.222 4.340 0.000 0.000 0.207 197 L C 2.261 179.020 176.870 -0.184 0.000 1.078 197 L CA 2.140 56.860 54.840 -0.200 0.000 0.749 197 L CB -0.453 41.519 42.059 -0.144 0.000 0.901 197 L HN 0.333 nan 8.230 nan 0.000 0.433 198 K N -0.653 119.625 120.400 -0.202 0.000 2.057 198 K HA -0.137 4.183 4.320 0.000 0.000 0.207 198 K C 2.052 178.570 176.600 -0.138 0.000 1.049 198 K CA 1.588 57.791 56.287 -0.141 0.000 0.931 198 K CB -0.371 32.060 32.500 -0.115 0.000 0.714 198 K HN 0.551 nan 8.250 nan 0.000 0.440 199 S N 0.632 116.199 115.700 -0.221 0.000 2.528 199 S HA -0.101 4.369 4.470 0.000 0.000 0.244 199 S C 1.707 176.267 174.600 -0.065 0.000 0.982 199 S CA 1.404 59.526 58.200 -0.130 0.000 0.953 199 S CB -0.308 62.793 63.200 -0.165 0.000 0.754 199 S HN 0.290 nan 8.310 nan 0.000 0.529 200 S N 0.253 115.901 115.700 -0.086 0.000 2.511 200 S HA 0.370 4.840 4.470 0.000 0.000 0.214 200 S C 0.418 174.997 174.600 -0.036 0.000 0.997 200 S CA -0.675 57.496 58.200 -0.048 0.000 0.908 200 S CB -0.498 62.667 63.200 -0.058 0.000 0.803 200 S HN 0.474 nan 8.310 nan 0.000 0.504 201 L N 2.070 123.268 121.223 -0.041 0.000 2.397 201 L HA 0.537 4.877 4.340 0.000 0.000 0.271 201 L C 0.242 177.103 176.870 -0.016 0.000 1.148 201 L CA -0.350 54.473 54.840 -0.028 0.000 0.825 201 L CB 0.588 42.628 42.059 -0.031 0.000 1.117 201 L HN 0.093 nan 8.230 nan 0.000 0.456 202 E N 1.101 121.295 120.200 -0.010 0.000 2.212 202 E HA 0.292 4.642 4.350 0.000 0.000 0.270 202 E C -0.860 175.739 176.600 -0.003 0.000 0.956 202 E CA -0.614 55.784 56.400 -0.003 0.000 0.825 202 E CB 1.121 30.820 29.700 -0.001 0.000 1.167 202 E HN 0.400 nan 8.360 nan 0.000 0.400 203 E N 1.005 121.206 120.200 0.001 0.000 2.291 203 E HA -0.199 4.151 4.350 0.000 0.000 0.181 203 E C -0.063 176.537 176.600 0.000 0.000 1.480 203 E CA 0.520 56.921 56.400 0.001 0.000 0.674 203 E CB -1.445 28.255 29.700 0.001 0.000 1.108 203 E HN 0.863 nan 8.360 nan 0.000 0.357 204 G N 1.737 110.538 108.800 0.001 0.000 2.332 204 G HA2 -0.357 3.603 3.960 0.000 0.000 0.277 204 G HA3 -0.357 3.603 3.960 0.000 0.000 0.277 204 G C 0.011 174.909 174.900 -0.003 0.000 0.884 204 G CA 1.105 46.205 45.100 0.000 0.000 1.251 204 G HN 0.524 nan 8.290 nan 0.000 0.462 205 E N -0.154 120.042 120.200 -0.006 0.000 2.277 205 E HA 0.375 4.725 4.350 0.000 0.000 0.274 205 E C 0.171 176.764 176.600 -0.011 0.000 1.022 205 E CA -0.618 55.776 56.400 -0.009 0.000 0.853 205 E CB 0.683 30.376 29.700 -0.011 0.000 1.086 205 E HN 0.430 nan 8.360 nan 0.000 0.397 206 E N 3.170 123.365 120.200 -0.009 0.000 2.109 206 E HA 0.119 4.469 4.350 0.000 0.000 0.278 206 E C -0.839 175.755 176.600 -0.011 0.000 0.954 206 E CA -0.749 55.646 56.400 -0.009 0.000 0.779 206 E CB 1.110 30.808 29.700 -0.004 0.000 1.093 206 E HN 0.326 nan 8.360 nan 0.000 0.401 207 L N 5.006 126.220 121.223 -0.015 0.000 2.565 207 L HA 0.006 4.346 4.340 0.000 0.000 0.275 207 L C -0.138 176.728 176.870 -0.008 0.000 1.137 207 L CA 0.586 55.415 54.840 -0.018 0.000 0.915 207 L CB -0.328 41.716 42.059 -0.025 0.000 1.232 207 L HN 0.309 nan 8.230 nan 0.000 0.473 208 K N 3.866 124.261 120.400 -0.008 0.000 2.118 208 K HA 0.550 4.870 4.320 0.000 0.000 0.240 208 K C 0.247 176.847 176.600 -0.000 0.000 1.035 208 K CA -0.260 56.026 56.287 -0.001 0.000 0.899 208 K CB 0.210 32.708 32.500 -0.003 0.000 1.085 208 K HN 0.687 nan 8.250 nan 0.000 0.498 209 A N 2.845 125.670 122.820 0.008 0.000 2.526 209 A HA 0.101 4.421 4.320 0.000 0.000 0.267 209 A C -1.855 175.727 177.584 -0.004 0.000 1.095 209 A CA -0.843 51.202 52.037 0.013 0.000 0.775 209 A CB -0.969 18.048 19.000 0.027 0.000 1.036 209 A HN 0.413 nan 8.150 nan 0.000 0.510 210 P HA 0.229 nan 4.420 nan 0.000 0.276 210 P C -0.430 176.844 177.300 -0.045 0.000 1.261 210 P CA -0.415 62.661 63.100 -0.041 0.000 0.800 210 P CB 0.702 32.363 31.700 -0.066 0.000 1.066 211 E N 0.196 120.361 120.200 -0.059 0.000 2.283 211 E HA 0.436 4.786 4.350 0.000 0.000 0.278 211 E C -0.269 176.257 176.600 -0.124 0.000 1.027 211 E CA -0.350 56.011 56.400 -0.064 0.000 0.843 211 E CB 0.585 30.252 29.700 -0.056 0.000 1.062 211 E HN 0.348 nan 8.360 nan 0.000 0.401 212 I N 1.327 121.800 120.570 -0.162 0.000 2.647 212 I HA 0.659 4.829 4.170 0.000 0.000 0.295 212 I C -0.658 175.294 176.117 -0.276 0.000 1.078 212 I CA -0.934 60.151 61.300 -0.358 0.000 1.048 212 I CB 2.090 39.629 38.000 -0.770 0.000 1.239 212 I HN 0.491 nan 8.210 nan 0.000 0.421 213 A N 3.507 126.205 122.820 -0.203 0.000 2.520 213 A HA 0.895 5.215 4.320 0.000 0.000 0.298 213 A C -0.789 176.902 177.584 0.177 0.000 1.051 213 A CA -0.464 51.627 52.037 0.090 0.000 0.690 213 A CB 1.959 21.052 19.000 0.155 0.000 1.281 213 A HN 0.772 nan 8.150 nan 0.000 0.402 214 S N 0.758 116.640 115.700 0.302 0.000 2.607 214 S HA 0.878 5.348 4.470 0.000 0.000 0.273 214 S C -0.899 173.654 174.600 -0.079 0.000 1.148 214 S CA -0.581 57.744 58.200 0.208 0.000 0.833 214 S CB 1.482 64.857 63.200 0.292 0.000 1.130 214 S HN 1.709 nan 8.310 nan 0.000 0.470 215 I N 1.241 121.705 120.570 -0.178 0.000 2.775 215 I HA 0.656 4.826 4.170 0.000 0.000 0.295 215 I C -1.374 174.675 176.117 -0.113 0.000 1.287 215 I CA -0.253 60.860 61.300 -0.313 0.000 1.029 215 I CB 2.284 39.780 38.000 -0.840 0.000 1.282 215 I HN 1.134 nan 8.210 nan 0.000 0.426 216 T N 3.049 117.581 114.554 -0.036 0.000 2.906 216 T HA 0.576 4.926 4.350 0.000 0.000 0.295 216 T C -0.412 174.275 174.700 -0.023 0.000 1.061 216 T CA -0.737 61.346 62.100 -0.027 0.000 1.000 216 T CB 1.657 70.587 68.868 0.103 0.000 1.103 216 T HN 0.318 nan 8.240 nan 0.000 0.486 217 V N 2.215 122.104 119.914 -0.042 0.000 2.644 217 V HA 0.352 4.472 4.120 0.000 0.000 0.305 217 V C 1.886 177.983 176.094 0.005 0.000 1.053 217 V CA 1.632 63.916 62.300 -0.028 0.000 1.186 217 V CB -0.177 31.623 31.823 -0.039 0.000 0.895 217 V HN 1.615 nan 8.190 nan 0.000 0.490 218 G N 3.495 112.301 108.800 0.010 0.000 2.179 218 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 218 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 218 G C 0.113 175.063 174.900 0.083 0.000 0.977 218 G CA 0.198 45.317 45.100 0.032 0.000 0.641 218 G HN 0.655 nan 8.290 nan 0.000 0.533 219 N N -0.234 118.531 118.700 0.109 0.000 2.453 219 N HA 0.533 5.273 4.740 0.000 0.000 0.290 219 N C 0.019 175.650 175.510 0.201 0.000 1.250 219 N CA -0.590 52.538 53.050 0.130 0.000 0.815 219 N CB 1.203 39.735 38.487 0.075 0.000 1.381 219 N HN 0.273 nan 8.380 nan 0.000 0.510 220 K N 0.067 120.533 120.400 0.111 0.000 2.127 220 K HA 0.279 4.599 4.320 0.000 0.000 0.240 220 K C -0.424 176.187 176.600 0.018 0.000 1.024 220 K CA -0.424 55.855 56.287 -0.013 0.000 0.918 220 K CB 0.543 32.986 32.500 -0.095 0.000 1.108 220 K HN 0.385 nan 8.250 nan 0.000 0.485 221 Y N 1.514 121.796 120.300 -0.029 0.000 2.497 221 Y HA -0.041 4.509 4.550 0.000 0.000 0.334 221 Y C 0.624 176.553 175.900 0.050 0.000 1.199 221 Y CA 0.355 58.475 58.100 0.034 0.000 1.425 221 Y CB 0.605 39.072 38.460 0.012 0.000 1.291 221 Y HN 0.415 nan 8.280 nan 0.000 0.562 222 R N 4.430 125.097 120.500 0.279 0.000 2.494 222 R HA 0.527 4.867 4.340 0.000 0.000 0.305 222 R C -1.759 174.742 176.300 0.335 0.000 0.959 222 R CA -0.795 55.453 56.100 0.247 0.000 0.864 222 R CB 1.054 31.450 30.300 0.160 0.000 1.159 222 R HN 0.431 nan 8.270 nan 0.000 0.446 223 I N 4.077 124.792 120.570 0.242 0.000 2.312 223 I HA 0.172 4.342 4.170 0.000 0.000 0.291 223 I C -0.144 176.143 176.117 0.283 0.000 1.031 223 I CA -0.968 60.467 61.300 0.225 0.000 1.293 223 I CB -0.215 37.852 38.000 0.111 0.000 1.403 223 I HN 0.553 nan 8.210 nan 0.000 0.484 224 Y N 3.667 123.992 120.300 0.041 0.000 2.610 224 Y HA -0.031 4.519 4.550 0.000 0.000 0.332 224 Y C 0.977 176.896 175.900 0.032 0.000 1.201 224 Y CA -0.154 57.968 58.100 0.037 0.000 1.465 224 Y CB -0.091 38.383 38.460 0.024 0.000 1.283 224 Y HN 0.539 nan 8.280 nan 0.000 0.563 225 D N 1.577 122.062 120.400 0.141 0.000 2.382 225 D HA 0.015 4.655 4.640 0.000 0.000 0.240 225 D C 0.859 177.225 176.300 0.110 0.000 1.146 225 D CA -0.050 54.005 54.000 0.092 0.000 0.897 225 D CB 0.934 41.762 40.800 0.048 0.000 1.197 225 D HN 0.594 nan 8.370 nan 0.000 0.432 226 Q N 1.286 121.132 119.800 0.076 0.000 2.133 226 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 226 Q C 1.494 177.540 176.000 0.077 0.000 0.991 226 Q CA 1.536 57.380 55.803 0.069 0.000 0.867 226 Q CB -0.221 28.543 28.738 0.043 0.000 0.911 226 Q HN 0.450 nan 8.270 nan 0.000 0.417 227 E N 0.943 121.180 120.200 0.062 0.000 2.085 227 E HA -0.203 4.148 4.350 0.000 0.000 0.194 227 E C 1.819 178.466 176.600 0.078 0.000 0.994 227 E CA 1.498 57.930 56.400 0.053 0.000 0.801 227 E CB -0.117 29.600 29.700 0.030 0.000 0.743 227 E HN 0.578 nan 8.360 nan 0.000 0.453 228 E N -0.418 119.841 120.200 0.099 0.000 2.208 228 E HA -0.113 4.237 4.350 0.000 0.000 0.193 228 E C 1.767 178.567 176.600 0.334 0.000 0.988 228 E CA 0.786 57.271 56.400 0.140 0.000 0.828 228 E CB 0.238 29.960 29.700 0.038 0.000 0.763 228 E HN 0.083 nan 8.360 nan 0.000 0.478 229 V N 1.175 121.277 119.914 0.313 0.000 2.323 229 V HA -0.225 3.895 4.120 0.000 0.000 0.244 229 V C 2.208 178.482 176.094 0.301 0.000 1.041 229 V CA 1.777 64.275 62.300 0.331 0.000 1.025 229 V CB -0.437 31.485 31.823 0.165 0.000 0.656 229 V HN 0.205 nan 8.190 nan 0.000 0.451 230 K N 0.340 120.845 120.400 0.174 0.000 2.059 230 K HA -0.288 4.032 4.320 0.000 0.000 0.212 230 K C 2.314 178.967 176.600 0.088 0.000 1.050 230 K CA 1.812 58.164 56.287 0.109 0.000 0.927 230 K CB -0.356 32.181 32.500 0.062 0.000 0.714 230 K HN 0.221 nan 8.250 nan 0.000 0.447 231 K N 0.584 121.016 120.400 0.054 0.000 2.242 231 K HA -0.204 4.116 4.320 0.000 0.000 0.206 231 K C 1.554 178.022 176.600 -0.220 0.000 1.045 231 K CA 1.689 57.911 56.287 -0.107 0.000 0.930 231 K CB -0.123 32.261 32.500 -0.194 0.000 0.726 231 K HN 0.151 nan 8.250 nan 0.000 0.462 232 F N 0.229 120.197 119.950 0.030 0.000 2.656 232 F HA 0.192 4.719 4.527 0.000 0.000 0.291 232 F C 1.385 177.190 175.800 0.007 0.000 1.122 232 F CA -0.287 57.726 58.000 0.021 0.000 1.427 232 F CB 0.092 39.111 39.000 0.030 0.000 1.125 232 F HN -0.182 nan 8.300 nan 0.000 0.583 233 L N 0.000 121.321 121.223 0.164 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502