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 1usw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PADEGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.047 0.000 0.831 2 S N -0.005 115.708 115.700 0.021 0.000 2.582 2 S HA 0.604 5.248 4.470 0.290 0.000 0.287 2 S C -0.917 173.762 174.600 0.132 0.000 1.146 2 S CA 0.646 58.905 58.200 0.100 0.000 0.941 2 S CB 1.203 64.478 63.200 0.126 0.000 1.115 2 S HN 1.630 nan 8.310 nan 0.000 0.458 3 T N 1.418 116.063 114.554 0.152 0.000 2.923 3 T HA 0.632 5.156 4.350 0.290 0.000 0.311 3 T C -1.041 173.632 174.700 -0.046 0.000 1.183 3 T CA -0.666 61.471 62.100 0.063 0.000 1.020 3 T CB 1.779 70.660 68.868 0.020 0.000 1.165 3 T HN 0.731 nan 8.240 nan 0.000 0.482 4 Q N 1.408 121.054 119.800 -0.258 0.000 2.245 4 Q HA 0.586 5.100 4.340 0.290 0.000 0.256 4 Q C 0.172 175.981 176.000 -0.318 0.000 0.942 4 Q CA 0.218 55.621 55.803 -0.667 0.000 0.896 4 Q CB 0.821 29.009 28.738 -0.916 0.000 1.272 4 Q HN 1.726 nan 8.270 nan 0.000 0.442 5 G N 2.914 111.556 108.800 -0.264 0.000 3.039 5 G HA2 -0.057 4.077 3.960 0.290 0.000 0.686 5 G HA3 -0.057 4.077 3.960 0.290 0.000 0.686 5 G C -0.763 174.150 174.900 0.021 0.000 1.066 5 G CA -0.225 44.817 45.100 -0.097 0.000 0.774 5 G HN 1.040 nan 8.290 nan 0.000 0.591 6 I N -0.612 120.004 120.570 0.077 0.000 2.934 6 I HA 0.880 5.224 4.170 0.290 0.000 0.306 6 I C 0.604 176.788 176.117 0.113 0.000 1.110 6 I CA -0.694 60.694 61.300 0.147 0.000 1.019 6 I CB 2.191 40.354 38.000 0.271 0.000 1.227 6 I HN 1.178 nan 8.210 nan 0.000 0.434 7 S N 1.725 117.494 115.700 0.115 0.000 2.569 7 S HA 0.014 4.658 4.470 0.290 0.000 0.274 7 S C 0.803 175.468 174.600 0.108 0.000 1.353 7 S CA 0.326 58.579 58.200 0.088 0.000 1.023 7 S CB 1.210 64.459 63.200 0.081 0.000 0.876 7 S HN 0.863 nan 8.310 nan 0.000 0.540 8 E N 1.093 121.341 120.200 0.080 0.000 2.028 8 E HA -0.080 4.444 4.350 0.290 0.000 0.191 8 E C 1.353 178.019 176.600 0.110 0.000 0.988 8 E CA 1.801 58.263 56.400 0.103 0.000 0.799 8 E CB -0.561 29.175 29.700 0.060 0.000 0.755 8 E HN 0.801 nan 8.360 nan 0.000 0.447 9 D N -0.279 120.157 120.400 0.059 0.000 2.133 9 D HA -0.200 4.614 4.640 0.290 0.000 0.192 9 D C 1.801 178.106 176.300 0.008 0.000 1.001 9 D CA 1.182 55.195 54.000 0.022 0.000 0.844 9 D CB -0.343 40.467 40.800 0.017 0.000 0.944 9 D HN 0.153 nan 8.370 nan 0.000 0.447 10 L N -0.378 120.873 121.223 0.048 0.000 2.017 10 L HA -0.182 4.332 4.340 0.290 0.000 0.208 10 L C 2.117 178.989 176.870 0.003 0.000 1.073 10 L CA 1.655 56.512 54.840 0.030 0.000 0.745 10 L CB -1.069 41.050 42.059 0.101 0.000 0.894 10 L HN 0.154 nan 8.230 nan 0.000 0.432 11 Y N 0.475 120.760 120.300 -0.024 0.000 2.207 11 Y HA -0.281 4.442 4.550 0.288 0.000 0.287 11 Y C 2.335 178.149 175.900 -0.144 0.000 1.156 11 Y CA 2.308 60.392 58.100 -0.027 0.000 1.182 11 Y CB -0.525 37.963 38.460 0.046 0.000 0.979 11 Y HN 0.435 nan 8.280 nan 0.000 0.521 12 N N -0.477 118.144 118.700 -0.133 0.000 2.244 12 N HA -0.193 4.721 4.740 0.290 0.000 0.183 12 N C 1.908 177.206 175.510 -0.354 0.000 1.016 12 N CA 0.830 53.731 53.050 -0.248 0.000 0.866 12 N CB -0.185 38.247 38.487 -0.092 0.000 0.980 12 N HN 0.275 nan 8.380 nan 0.000 0.430 13 R N 1.518 121.831 120.500 -0.312 0.000 2.075 13 R HA -0.014 4.500 4.340 0.290 0.000 0.232 13 R C 1.925 177.916 176.300 -0.516 0.000 1.126 13 R CA 0.940 56.804 56.100 -0.393 0.000 0.963 13 R CB -0.313 29.774 30.300 -0.355 0.000 0.858 13 R HN 0.158 nan 8.270 nan 0.000 0.435 14 L N -0.027 120.899 121.223 -0.495 0.000 2.017 14 L HA -0.145 4.369 4.340 0.290 0.000 0.208 14 L C 2.351 178.758 176.870 -0.772 0.000 1.073 14 L CA 1.186 55.744 54.840 -0.470 0.000 0.745 14 L CB -0.535 41.309 42.059 -0.359 0.000 0.894 14 L HN 0.091 nan 8.230 nan 0.000 0.432 15 V N -0.270 118.967 119.914 -1.128 0.000 2.490 15 V HA -0.254 4.040 4.120 0.290 0.000 0.250 15 V C 2.479 178.139 176.094 -0.723 0.000 1.061 15 V CA 1.629 63.224 62.300 -1.175 0.000 1.064 15 V CB -0.466 30.748 31.823 -1.015 0.000 0.670 15 V HN 0.480 nan 8.190 nan 0.000 0.461 16 E N -0.155 119.700 120.200 -0.575 0.000 2.047 16 E HA -0.201 4.323 4.350 0.290 0.000 0.191 16 E C 2.173 178.497 176.600 -0.460 0.000 0.987 16 E CA 1.273 57.400 56.400 -0.454 0.000 0.799 16 E CB -0.009 29.463 29.700 -0.380 0.000 0.752 16 E HN 0.394 nan 8.360 nan 0.000 0.449 17 M N -0.286 119.042 119.600 -0.454 0.000 2.506 17 M HA 0.055 4.709 4.480 0.290 0.000 0.260 17 M C 2.162 178.161 176.300 -0.501 0.000 1.104 17 M CA 0.620 55.711 55.300 -0.349 0.000 1.112 17 M CB -0.489 31.959 32.600 -0.253 0.000 1.401 17 M HN 0.094 nan 8.290 nan 0.000 0.473 18 A N 0.078 122.413 122.820 -0.808 0.000 2.014 18 A HA -0.064 4.430 4.320 0.290 0.000 0.218 18 A C 2.222 179.268 177.584 -0.898 0.000 1.163 18 A CA 1.648 52.888 52.037 -1.328 0.000 0.652 18 A CB -0.808 17.592 19.000 -1.000 0.000 0.808 18 A HN 0.438 nan 8.150 nan 0.000 0.449 19 T N -0.042 114.047 114.554 -0.775 0.000 2.985 19 T HA 0.085 4.609 4.350 0.290 0.000 0.266 19 T C 1.661 175.907 174.700 -0.757 0.000 1.076 19 T CA 0.999 62.549 62.100 -0.917 0.000 1.135 19 T CB -0.215 68.191 68.868 -0.770 0.000 0.890 19 T HN 0.442 nan 8.240 nan 0.000 0.480 20 I N 0.832 121.098 120.570 -0.507 0.000 2.480 20 I HA -0.068 4.276 4.170 0.290 0.000 0.251 20 I C 2.510 178.479 176.117 -0.246 0.000 1.124 20 I CA 0.633 61.737 61.300 -0.327 0.000 1.444 20 I CB -0.228 37.632 38.000 -0.234 0.000 1.098 20 I HN 0.165 nan 8.210 nan 0.000 0.428 21 S N 0.501 116.042 115.700 -0.266 0.000 2.356 21 S HA -0.168 4.476 4.470 0.290 0.000 0.223 21 S C 1.960 176.547 174.600 -0.020 0.000 1.032 21 S CA 1.111 59.255 58.200 -0.093 0.000 1.005 21 S CB -0.181 62.962 63.200 -0.096 0.000 0.867 21 S HN 0.421 nan 8.310 nan 0.000 0.449 22 Q N 1.068 120.711 119.800 -0.262 0.000 2.123 22 Q HA 0.120 4.634 4.340 0.290 0.000 0.199 22 Q C 2.461 178.531 176.000 0.116 0.000 0.966 22 Q CA 1.232 56.920 55.803 -0.191 0.000 0.845 22 Q CB -0.724 27.671 28.738 -0.571 0.000 0.907 22 Q HN 0.571 nan 8.270 nan 0.000 0.439 23 A N 1.229 124.027 122.820 -0.037 0.000 2.076 23 A HA -0.069 4.425 4.320 0.290 0.000 0.220 23 A C 2.270 179.909 177.584 0.092 0.000 1.160 23 A CA 1.583 53.765 52.037 0.241 0.000 0.653 23 A CB -0.476 18.567 19.000 0.072 0.000 0.801 23 A HN 0.347 nan 8.150 nan 0.000 0.455 24 A N -1.550 121.305 122.820 0.058 0.000 2.015 24 A HA -0.009 4.485 4.320 0.290 0.000 0.219 24 A C 1.896 179.569 177.584 0.149 0.000 1.163 24 A CA 1.205 53.259 52.037 0.027 0.000 0.646 24 A CB -0.696 18.363 19.000 0.098 0.000 0.806 24 A HN 0.565 nan 8.150 nan 0.000 0.448 25 Y N -0.195 120.168 120.300 0.104 0.000 2.421 25 Y HA 0.083 4.827 4.550 0.323 0.000 0.292 25 Y C 2.093 178.063 175.900 0.117 0.000 1.136 25 Y CA 0.373 58.549 58.100 0.127 0.000 1.255 25 Y CB -0.333 38.187 38.460 0.099 0.000 0.991 25 Y HN 0.413 nan 8.280 nan 0.000 0.552 26 A N -0.756 122.201 122.820 0.229 0.000 3.658 26 A HA 0.283 4.777 4.320 0.290 0.000 0.188 26 A C 0.116 177.749 177.584 0.081 0.000 1.601 26 A CA -0.056 52.059 52.037 0.130 0.000 1.765 26 A CB -0.013 19.032 19.000 0.076 0.000 1.546 26 A HN 0.084 nan 8.150 nan 0.000 0.555 27 D N 0.699 121.094 120.400 -0.008 0.000 2.963 27 D HA 0.382 5.196 4.640 0.290 0.000 0.361 27 D C -0.813 175.302 176.300 -0.307 0.000 1.317 27 D CA -0.043 53.902 54.000 -0.090 0.000 0.832 27 D CB 0.251 41.071 40.800 0.034 0.000 1.135 27 D HN 0.434 nan 8.370 nan 0.000 0.476 28 L N 0.414 121.388 121.223 -0.415 0.000 3.632 28 L HA -0.282 4.232 4.340 0.290 0.000 0.510 28 L C 1.467 178.246 176.870 -0.151 0.000 1.299 28 L CA -0.383 54.219 54.840 -0.396 0.000 0.829 28 L CB -2.214 39.425 42.059 -0.700 0.000 1.559 28 L HN 0.373 nan 8.230 nan 0.000 0.857 29 c N 0.868 119.466 118.600 -0.002 0.000 5.933 29 c HA -0.227 4.517 4.570 0.290 0.000 0.221 29 c C 1.871 175.997 174.090 0.060 0.000 2.225 29 c CA 1.578 57.926 56.329 0.032 0.000 1.716 29 c CB -0.402 42.129 42.510 0.034 0.000 1.622 29 c HN 0.772 nan 8.230 nan 0.000 0.343 30 N N 1.061 119.835 118.700 0.122 0.000 3.178 30 N HA 0.304 5.218 4.740 0.290 0.000 0.300 30 N C -0.114 175.517 175.510 0.202 0.000 1.242 30 N CA -0.113 53.004 53.050 0.112 0.000 1.192 30 N CB -0.355 38.147 38.487 0.026 0.000 1.463 30 N HN 0.451 nan 8.380 nan 0.000 0.539 31 I N -1.977 118.639 120.570 0.077 0.000 2.886 31 I HA 0.524 4.868 4.170 0.290 0.000 0.299 31 I C -1.686 174.404 176.117 -0.045 0.000 1.044 31 I CA -2.104 59.182 61.300 -0.024 0.000 1.310 31 I CB 0.278 38.219 38.000 -0.097 0.000 1.441 31 I HN 0.114 nan 8.210 nan 0.000 0.578 32 P HA -0.052 nan 4.420 nan 0.000 0.261 32 P C 0.506 177.768 177.300 -0.063 0.000 1.173 32 P CA 0.091 63.146 63.100 -0.076 0.000 0.760 32 P CB 0.750 32.387 31.700 -0.105 0.000 0.783 33 S N 0.814 116.485 115.700 -0.049 0.000 2.603 33 S HA -0.100 4.544 4.470 0.290 0.000 0.229 33 S C 1.497 176.072 174.600 -0.042 0.000 0.972 33 S CA 0.995 59.171 58.200 -0.041 0.000 0.935 33 S CB -1.190 61.991 63.200 -0.032 0.000 0.769 33 S HN 0.639 nan 8.310 nan 0.000 0.536 34 T N -0.057 114.466 114.554 -0.052 0.000 3.023 34 T HA 0.227 4.751 4.350 0.290 0.000 0.266 34 T C 0.880 175.549 174.700 -0.051 0.000 1.093 34 T CA -0.040 62.030 62.100 -0.051 0.000 1.129 34 T CB -0.465 68.366 68.868 -0.061 0.000 0.899 34 T HN 0.518 nan 8.240 nan 0.000 0.491 35 I N 1.360 121.895 120.570 -0.058 0.000 2.428 35 I HA 0.512 4.856 4.170 0.290 0.000 0.296 35 I C -1.229 174.863 176.117 -0.042 0.000 0.985 35 I CA -1.477 59.791 61.300 -0.054 0.000 1.260 35 I CB 0.895 38.852 38.000 -0.070 0.000 1.389 35 I HN -0.021 nan 8.210 nan 0.000 0.484 36 I N 7.130 127.683 120.570 -0.028 0.000 2.331 36 I HA 0.304 4.648 4.170 0.290 0.000 0.292 36 I C 0.477 176.593 176.117 -0.001 0.000 0.998 36 I CA -0.252 61.040 61.300 -0.012 0.000 1.267 36 I CB 0.755 38.754 38.000 -0.001 0.000 1.386 36 I HN 0.489 nan 8.210 nan 0.000 0.476 37 K N 4.347 124.750 120.400 0.004 0.000 2.368 37 K HA 0.473 4.967 4.320 0.290 0.000 0.282 37 K C 0.441 177.097 176.600 0.093 0.000 1.035 37 K CA -0.071 56.238 56.287 0.038 0.000 0.973 37 K CB 0.582 33.096 32.500 0.023 0.000 0.957 37 K HN 0.871 nan 8.250 nan 0.000 0.474 38 G N 2.946 111.831 108.800 0.141 0.000 2.849 38 G HA2 0.153 4.287 3.960 0.290 0.000 0.174 38 G HA3 0.153 4.287 3.960 0.290 0.000 0.174 38 G C -0.873 174.109 174.900 0.137 0.000 1.370 38 G CA -0.381 44.789 45.100 0.117 0.000 1.040 38 G HN 0.595 nan 8.290 nan 0.000 0.582 39 E N 0.114 120.353 120.200 0.064 0.000 2.366 39 E HA 0.334 4.858 4.350 0.290 0.000 0.266 39 E C 0.266 176.797 176.600 -0.114 0.000 1.051 39 E CA -0.279 56.118 56.400 -0.004 0.000 0.884 39 E CB 1.253 30.939 29.700 -0.023 0.000 1.006 39 E HN 0.425 nan 8.360 nan 0.000 0.417 40 K N 2.454 122.701 120.400 -0.255 0.000 2.270 40 K HA 0.226 4.720 4.320 0.290 0.000 0.276 40 K C -0.696 175.689 176.600 -0.360 0.000 1.023 40 K CA -0.250 55.688 56.287 -0.580 0.000 0.955 40 K CB 0.473 32.634 32.500 -0.564 0.000 0.975 40 K HN 0.467 nan 8.250 nan 0.000 0.471 41 I N 4.546 124.875 120.570 -0.402 0.000 2.339 41 I HA 0.272 4.616 4.170 0.290 0.000 0.290 41 I C -1.095 174.995 176.117 -0.044 0.000 0.994 41 I CA -0.772 60.424 61.300 -0.173 0.000 1.191 41 I CB 0.876 38.780 38.000 -0.160 0.000 1.343 41 I HN 0.618 nan 8.210 nan 0.000 0.458 42 Y N 6.794 127.001 120.300 -0.155 0.000 2.581 42 Y HA 0.491 5.214 4.550 0.288 0.000 0.337 42 Y C -1.322 174.534 175.900 -0.073 0.000 1.108 42 Y CA -1.061 56.968 58.100 -0.119 0.000 1.033 42 Y CB 1.904 40.276 38.460 -0.147 0.000 1.318 42 Y HN 0.521 nan 8.280 nan 0.000 0.459 43 N N 2.692 120.952 118.700 -0.734 0.000 2.537 43 N HA 0.387 5.301 4.740 0.290 0.000 0.281 43 N C -0.842 174.125 175.510 -0.905 0.000 1.097 43 N CA 0.420 53.126 53.050 -0.575 0.000 0.964 43 N CB 2.167 40.482 38.487 -0.287 0.000 1.588 43 N HN 0.865 nan 8.380 nan 0.000 0.511 44 A N 2.431 124.822 122.820 -0.714 0.000 2.167 44 A HA -0.007 4.487 4.320 0.290 0.000 0.214 44 A C 1.431 178.888 177.584 -0.211 0.000 1.151 44 A CA 0.878 52.637 52.037 -0.463 0.000 0.735 44 A CB 0.057 18.982 19.000 -0.124 0.000 0.802 44 A HN 0.652 nan 8.150 nan 0.000 0.467 45 Q N -0.420 119.271 119.800 -0.181 0.000 2.432 45 Q HA -0.041 4.473 4.340 0.290 0.000 0.205 45 Q C 1.534 177.486 176.000 -0.080 0.000 0.945 45 Q CA 1.725 57.469 55.803 -0.098 0.000 0.924 45 Q CB -0.039 28.652 28.738 -0.079 0.000 1.016 45 Q HN 0.836 nan 8.270 nan 0.000 0.503 46 T N -4.585 109.900 114.554 -0.115 0.000 2.969 46 T HA 0.085 4.609 4.350 0.290 0.000 0.258 46 T C 0.329 174.991 174.700 -0.063 0.000 0.962 46 T CA 0.378 62.438 62.100 -0.066 0.000 0.903 46 T CB 0.332 69.165 68.868 -0.059 0.000 1.177 46 T HN 0.068 nan 8.240 nan 0.000 0.511 47 D N 0.918 121.231 120.400 -0.145 0.000 2.746 47 D HA -0.130 4.684 4.640 0.290 0.000 0.236 47 D C -0.701 175.585 176.300 -0.022 0.000 1.129 47 D CA 0.176 54.122 54.000 -0.089 0.000 0.691 47 D CB -1.671 39.147 40.800 0.029 0.000 1.077 47 D HN 0.492 nan 8.370 nan 0.000 0.432 48 I N 1.209 121.735 120.570 -0.074 0.000 2.416 48 I HA 0.239 4.583 4.170 0.290 0.000 0.288 48 I C 0.780 176.955 176.117 0.097 0.000 1.051 48 I CA 0.150 61.470 61.300 0.032 0.000 1.375 48 I CB 0.675 38.698 38.000 0.038 0.000 1.407 48 I HN 0.166 nan 8.210 nan 0.000 0.516 49 N N 4.500 123.289 118.700 0.148 0.000 2.354 49 N HA 0.685 5.599 4.740 0.290 0.000 0.287 49 N C -0.164 175.392 175.510 0.075 0.000 1.016 49 N CA -0.389 52.714 53.050 0.089 0.000 0.871 49 N CB 3.005 41.539 38.487 0.079 0.000 1.299 49 N HN 0.821 nan 8.380 nan 0.000 0.482 50 G N 0.829 109.547 108.800 -0.136 0.000 2.788 50 G HA2 0.623 4.757 3.960 0.290 0.000 0.293 50 G HA3 0.623 4.757 3.960 0.290 0.000 0.293 50 G C -1.942 172.824 174.900 -0.223 0.000 1.392 50 G CA -0.446 44.587 45.100 -0.112 0.000 0.810 50 G HN 0.385 nan 8.290 nan 0.000 0.508 51 W N -1.154 120.033 121.300 -0.189 0.000 3.075 51 W HA 0.583 5.415 4.660 0.287 0.000 0.334 51 W C -1.721 174.715 176.519 -0.139 0.000 1.243 51 W CA -0.514 56.758 57.345 -0.121 0.000 1.170 51 W CB 2.326 31.737 29.460 -0.081 0.000 1.452 51 W HN 0.273 nan 8.180 nan 0.000 0.572 52 I N 2.503 123.175 120.570 0.171 0.000 2.418 52 I HA 0.384 4.728 4.170 0.290 0.000 0.287 52 I C -0.241 175.934 176.117 0.097 0.000 1.008 52 I CA -0.367 60.978 61.300 0.075 0.000 1.104 52 I CB 1.198 39.220 38.000 0.036 0.000 1.264 52 I HN 0.015 nan 8.210 nan 0.000 0.438 53 L N 5.549 126.804 121.223 0.053 0.000 2.301 53 L HA 0.742 5.256 4.340 0.290 0.000 0.264 53 L C -0.239 176.641 176.870 0.017 0.000 1.016 53 L CA -1.001 53.856 54.840 0.027 0.000 0.821 53 L CB 2.148 44.202 42.059 -0.010 0.000 1.346 53 L HN 0.481 nan 8.230 nan 0.000 0.429 54 R N 0.296 120.799 120.500 0.004 0.000 2.604 54 R HA 0.294 4.808 4.340 0.290 0.000 0.281 54 R C -1.902 174.395 176.300 -0.004 0.000 1.020 54 R CA -0.584 55.521 56.100 0.008 0.000 0.899 54 R CB 2.047 32.324 30.300 -0.039 0.000 1.205 54 R HN 0.632 nan 8.270 nan 0.000 0.450 55 D N 2.559 122.965 120.400 0.009 0.000 2.441 55 D HA 0.136 4.950 4.640 0.290 0.000 0.231 55 D C -0.547 175.730 176.300 -0.037 0.000 1.073 55 D CA -0.247 53.730 54.000 -0.038 0.000 0.850 55 D CB 1.385 42.136 40.800 -0.080 0.000 1.062 55 D HN 0.498 nan 8.370 nan 0.000 0.524 56 D N 2.195 122.582 120.400 -0.022 0.000 2.319 56 D HA 0.020 4.834 4.640 0.290 0.000 0.230 56 D C 0.882 177.154 176.300 -0.046 0.000 1.094 56 D CA 0.406 54.404 54.000 -0.004 0.000 0.856 56 D CB 0.785 41.587 40.800 0.004 0.000 0.915 56 D HN 0.357 nan 8.370 nan 0.000 0.517 57 T N -1.771 112.736 114.554 -0.078 0.000 2.959 57 T HA 0.012 4.536 4.350 0.290 0.000 0.254 57 T C 1.665 176.299 174.700 -0.111 0.000 1.003 57 T CA -0.036 62.018 62.100 -0.076 0.000 0.950 57 T CB 0.779 69.611 68.868 -0.060 0.000 1.090 57 T HN -0.041 nan 8.240 nan 0.000 0.503 58 S N 0.243 115.853 115.700 -0.150 0.000 2.524 58 S HA 0.203 4.847 4.470 0.290 0.000 0.222 58 S C -0.035 174.402 174.600 -0.271 0.000 1.040 58 S CA 0.037 58.135 58.200 -0.170 0.000 0.915 58 S CB -0.103 63.012 63.200 -0.142 0.000 0.831 58 S HN 0.226 nan 8.310 nan 0.000 0.492 59 K N 1.762 121.888 120.400 -0.457 0.000 3.224 59 K HA -0.107 4.387 4.320 0.290 0.000 0.270 59 K C -0.617 175.487 176.600 -0.826 0.000 1.165 59 K CA 1.119 56.803 56.287 -1.005 0.000 0.801 59 K CB -1.781 30.308 32.500 -0.685 0.000 1.286 59 K HN 0.800 nan 8.250 nan 0.000 0.500 60 E N -0.411 119.563 120.200 -0.377 0.000 2.413 60 E HA 0.571 5.095 4.350 0.290 0.000 0.277 60 E C -0.881 175.815 176.600 0.160 0.000 0.958 60 E CA -1.142 55.246 56.400 -0.020 0.000 0.779 60 E CB 1.822 31.498 29.700 -0.041 0.000 1.278 60 E HN 0.101 nan 8.360 nan 0.000 0.456 61 I N 2.443 123.108 120.570 0.157 0.000 2.339 61 I HA 0.375 4.719 4.170 0.290 0.000 0.290 61 I C -0.438 175.709 176.117 0.051 0.000 0.994 61 I CA -0.811 60.549 61.300 0.099 0.000 1.191 61 I CB 1.164 39.211 38.000 0.079 0.000 1.343 61 I HN 0.407 nan 8.210 nan 0.000 0.458 62 I N 5.444 126.031 120.570 0.030 0.000 2.406 62 I HA 0.320 4.664 4.170 0.290 0.000 0.290 62 I C -0.222 175.901 176.117 0.010 0.000 0.999 62 I CA -0.339 60.973 61.300 0.020 0.000 1.124 62 I CB 1.989 39.984 38.000 -0.008 0.000 1.289 62 I HN 0.443 nan 8.210 nan 0.000 0.441 63 T N 5.811 120.369 114.554 0.006 0.000 2.771 63 T HA 0.501 5.025 4.350 0.290 0.000 0.281 63 T C -0.303 174.352 174.700 -0.075 0.000 0.982 63 T CA -0.424 61.638 62.100 -0.063 0.000 0.978 63 T CB 1.436 70.257 68.868 -0.078 0.000 0.930 63 T HN 0.200 nan 8.240 nan 0.000 0.447 64 V N 4.522 124.374 119.914 -0.104 0.000 2.487 64 V HA 0.531 4.825 4.120 0.290 0.000 0.298 64 V C -0.771 175.292 176.094 -0.052 0.000 1.028 64 V CA -0.965 61.326 62.300 -0.014 0.000 0.860 64 V CB 1.082 32.934 31.823 0.047 0.000 0.991 64 V HN 0.799 nan 8.190 nan 0.000 0.427 65 F N 3.271 123.305 119.950 0.141 0.000 2.436 65 F HA 0.570 5.269 4.527 0.287 0.000 0.340 65 F C 0.674 176.526 175.800 0.086 0.000 1.113 65 F CA -0.469 57.600 58.000 0.114 0.000 1.022 65 F CB 1.428 40.469 39.000 0.068 0.000 1.128 65 F HN 0.359 nan 8.300 nan 0.000 0.466 66 R N 1.604 122.257 120.500 0.255 0.000 2.490 66 R HA 0.447 4.961 4.340 0.290 0.000 0.278 66 R C 0.586 176.846 176.300 -0.065 0.000 1.069 66 R CA -0.170 55.936 56.100 0.011 0.000 1.080 66 R CB 0.793 31.090 30.300 -0.005 0.000 1.030 66 R HN 0.891 nan 8.270 nan 0.000 0.491 67 G N 0.951 109.582 108.800 -0.281 0.000 2.514 67 G HA2 0.020 4.154 3.960 0.290 0.000 0.245 67 G HA3 0.020 4.154 3.960 0.290 0.000 0.245 67 G C -0.732 174.139 174.900 -0.047 0.000 1.488 67 G CA -0.481 44.602 45.100 -0.028 0.000 1.063 67 G HN 0.603 nan 8.290 nan 0.000 0.557 68 T N -0.149 114.490 114.554 0.143 0.000 2.834 68 T HA 0.452 4.976 4.350 0.290 0.000 0.298 68 T C 0.801 175.609 174.700 0.180 0.000 0.966 68 T CA 0.496 62.691 62.100 0.160 0.000 1.141 68 T CB 1.288 70.288 68.868 0.219 0.000 0.905 68 T HN 0.821 nan 8.240 nan 0.000 0.535 69 G N 1.443 110.315 108.800 0.120 0.000 4.385 69 G HA2 0.466 4.600 3.960 0.290 0.000 0.283 69 G HA3 0.466 4.600 3.960 0.290 0.000 0.283 69 G C 0.007 174.980 174.900 0.121 0.000 1.020 69 G CA -0.098 45.087 45.100 0.140 0.000 0.790 69 G HN 0.950 nan 8.290 nan 0.000 0.420 70 S N -0.796 114.971 115.700 0.111 0.000 2.611 70 S HA 0.396 5.040 4.470 0.290 0.000 0.268 70 S C 0.241 174.893 174.600 0.087 0.000 1.156 70 S CA 0.108 58.364 58.200 0.094 0.000 0.817 70 S CB 1.451 64.701 63.200 0.085 0.000 1.122 70 S HN 0.014 nan 8.310 nan 0.000 0.466 71 D N 0.830 121.274 120.400 0.072 0.000 2.224 71 D HA -0.054 4.760 4.640 0.290 0.000 0.205 71 D C 1.400 177.734 176.300 0.058 0.000 0.965 71 D CA 1.789 55.827 54.000 0.063 0.000 0.852 71 D CB -1.130 39.701 40.800 0.051 0.000 0.947 71 D HN 0.522 nan 8.370 nan 0.000 0.494 72 T N 0.606 115.193 114.554 0.056 0.000 2.821 72 T HA -0.082 4.442 4.350 0.290 0.000 0.267 72 T C 1.592 176.328 174.700 0.061 0.000 1.046 72 T CA 1.115 63.244 62.100 0.047 0.000 1.139 72 T CB -0.179 68.710 68.868 0.035 0.000 0.871 72 T HN 0.169 nan 8.240 nan 0.000 0.454 73 N N 1.124 119.868 118.700 0.074 0.000 2.270 73 N HA 0.031 4.945 4.740 0.290 0.000 0.181 73 N C 1.689 177.270 175.510 0.117 0.000 1.016 73 N CA 0.449 53.555 53.050 0.093 0.000 0.870 73 N CB -0.400 38.143 38.487 0.094 0.000 0.979 73 N HN 0.246 nan 8.380 nan 0.000 0.431 74 L N 1.644 122.928 121.223 0.101 0.000 2.141 74 L HA -0.089 4.425 4.340 0.290 0.000 0.209 74 L C 1.942 178.858 176.870 0.077 0.000 1.094 74 L CA 1.454 56.352 54.840 0.097 0.000 0.763 74 L CB -0.290 41.817 42.059 0.079 0.000 0.908 74 L HN 0.118 nan 8.230 nan 0.000 0.437 75 Q N -0.807 119.033 119.800 0.066 0.000 2.224 75 Q HA -0.119 4.395 4.340 0.290 0.000 0.203 75 Q C 2.102 178.142 176.000 0.067 0.000 0.970 75 Q CA 1.310 57.142 55.803 0.047 0.000 0.865 75 Q CB -0.127 28.635 28.738 0.039 0.000 0.922 75 Q HN 0.547 nan 8.270 nan 0.000 0.445 76 L N 0.249 121.539 121.223 0.112 0.000 2.270 76 L HA -0.090 4.425 4.340 0.290 0.000 0.210 76 L C 1.539 178.518 176.870 0.182 0.000 1.104 76 L CA 0.397 55.337 54.840 0.167 0.000 0.804 76 L CB -0.173 42.017 42.059 0.218 0.000 0.937 76 L HN 0.098 nan 8.230 nan 0.000 0.450 77 D N 0.070 120.579 120.400 0.182 0.000 2.097 77 D HA -0.149 4.665 4.640 0.290 0.000 0.197 77 D C 2.278 178.649 176.300 0.118 0.000 0.984 77 D CA 2.106 56.215 54.000 0.181 0.000 0.826 77 D CB -0.179 40.738 40.800 0.196 0.000 0.973 77 D HN 0.319 nan 8.370 nan 0.000 0.460 78 T N -1.262 113.285 114.554 -0.012 0.000 3.035 78 T HA -0.108 4.416 4.350 0.290 0.000 0.268 78 T C 0.981 175.428 174.700 -0.421 0.000 1.109 78 T CA 0.013 61.958 62.100 -0.258 0.000 1.119 78 T CB -0.183 68.562 68.868 -0.205 0.000 0.900 78 T HN -0.143 nan 8.240 nan 0.000 0.503 79 N N 1.092 119.704 118.700 -0.147 0.000 2.416 79 N HA 0.029 4.943 4.740 0.290 0.000 0.265 79 N C -0.374 175.049 175.510 -0.145 0.000 1.195 79 N CA -0.095 52.878 53.050 -0.129 0.000 0.943 79 N CB -0.081 38.400 38.487 -0.010 0.000 1.115 79 N HN 0.554 nan 8.380 nan 0.000 0.481 80 Y N 1.121 121.259 120.300 -0.270 0.000 2.485 80 Y HA 0.071 4.792 4.550 0.284 0.000 0.260 80 Y C 0.706 176.514 175.900 -0.153 0.000 1.173 80 Y CA -0.640 57.248 58.100 -0.354 0.000 1.252 80 Y CB 0.703 39.008 38.460 -0.259 0.000 1.123 80 Y HN 0.265 nan 8.280 nan 0.000 0.524 81 T N 2.711 117.275 114.554 0.016 0.000 2.888 81 T HA 0.153 4.677 4.350 0.290 0.000 0.301 81 T C 0.046 174.736 174.700 -0.017 0.000 1.001 81 T CA -0.007 62.100 62.100 0.011 0.000 1.147 81 T CB 0.637 69.501 68.868 -0.008 0.000 0.931 81 T HN 0.108 nan 8.240 nan 0.000 0.541 82 L N 2.705 123.897 121.223 -0.053 0.000 2.375 82 L HA 0.592 5.106 4.340 0.290 0.000 0.271 82 L C 0.791 177.578 176.870 -0.138 0.000 1.107 82 L CA -0.222 54.531 54.840 -0.145 0.000 0.806 82 L CB 1.425 43.339 42.059 -0.243 0.000 1.146 82 L HN 0.595 nan 8.230 nan 0.000 0.447 83 T N 2.538 116.977 114.554 -0.192 0.000 2.982 83 T HA 0.425 4.949 4.350 0.290 0.000 0.321 83 T C -2.757 171.763 174.700 -0.300 0.000 1.229 83 T CA -1.450 60.513 62.100 -0.228 0.000 1.044 83 T CB 1.928 70.640 68.868 -0.259 0.000 1.184 83 T HN 0.149 nan 8.240 nan 0.000 0.477 84 P HA 0.100 nan 4.420 nan 0.000 0.262 84 P C -0.662 176.506 177.300 -0.220 0.000 1.182 84 P CA -0.075 62.923 63.100 -0.170 0.000 0.761 84 P CB 0.038 31.672 31.700 -0.110 0.000 0.795 85 F N 3.915 123.697 119.950 -0.279 0.000 2.705 85 F HA 0.076 4.778 4.527 0.292 0.000 0.355 85 F C 0.759 176.564 175.800 0.008 0.000 1.172 85 F CA -0.336 57.563 58.000 -0.168 0.000 1.332 85 F CB -0.969 37.916 39.000 -0.192 0.000 1.621 85 F HN 0.219 nan 8.300 nan 0.000 0.605 86 D N 0.020 120.409 120.400 -0.019 0.000 2.357 86 D HA -0.202 4.612 4.640 0.290 0.000 0.216 86 D C 2.364 178.628 176.300 -0.061 0.000 0.973 86 D CA 1.726 55.716 54.000 -0.017 0.000 0.912 86 D CB -0.113 40.710 40.800 0.038 0.000 0.900 86 D HN 0.499 nan 8.370 nan 0.000 0.501 87 T N -1.984 112.475 114.554 -0.158 0.000 3.023 87 T HA -0.046 4.478 4.350 0.290 0.000 0.266 87 T C 0.888 175.439 174.700 -0.249 0.000 1.093 87 T CA 0.045 62.048 62.100 -0.162 0.000 1.129 87 T CB 0.144 68.992 68.868 -0.033 0.000 0.899 87 T HN 0.004 nan 8.240 nan 0.000 0.491 88 L N 2.322 123.271 121.223 -0.457 0.000 2.408 88 L HA 0.504 5.018 4.340 0.290 0.000 0.257 88 L C -2.206 174.595 176.870 -0.115 0.000 1.053 88 L CA -2.370 52.325 54.840 -0.242 0.000 0.922 88 L CB 1.848 43.764 42.059 -0.237 0.000 1.261 88 L HN -0.189 nan 8.230 nan 0.000 0.458 89 P HA -0.181 nan 4.420 nan 0.000 0.215 89 P C 1.108 178.416 177.300 0.014 0.000 1.157 89 P CA 1.213 64.306 63.100 -0.012 0.000 0.868 89 P CB 0.188 31.890 31.700 0.003 0.000 0.788 90 Q N -0.661 119.163 119.800 0.040 0.000 2.103 90 Q HA -0.238 4.276 4.340 0.290 0.000 0.213 90 Q C 1.224 177.292 176.000 0.113 0.000 1.008 90 Q CA 1.232 57.104 55.803 0.115 0.000 0.879 90 Q CB -2.128 26.735 28.738 0.208 0.000 0.946 90 Q HN 0.250 nan 8.270 nan 0.000 0.413 91 C N 3.750 122.970 119.300 -0.133 0.000 2.681 91 C HA 0.012 4.646 4.460 0.290 0.000 0.396 91 C C 0.739 175.737 174.990 0.014 0.000 1.363 91 C CA -0.768 58.053 59.018 -0.328 0.000 1.366 91 C CB -2.398 25.055 27.740 -0.479 0.000 2.251 91 C HN 0.263 nan 8.230 nan 0.000 0.619 92 N N 3.910 122.687 118.700 0.128 0.000 2.406 92 N HA 0.082 4.996 4.740 0.290 0.000 0.274 92 N C 0.299 175.859 175.510 0.083 0.000 1.249 92 N CA 0.953 54.063 53.050 0.100 0.000 0.951 92 N CB -0.001 38.553 38.487 0.112 0.000 1.241 92 N HN 0.690 nan 8.380 nan 0.000 0.485 93 D N 1.183 121.614 120.400 0.052 0.000 2.988 93 D HA -0.171 4.643 4.640 0.290 0.000 0.221 93 D C -0.850 175.469 176.300 0.032 0.000 1.122 93 D CA 0.309 54.329 54.000 0.033 0.000 0.821 93 D CB -1.610 39.208 40.800 0.030 0.000 1.098 93 D HN 0.465 nan 8.370 nan 0.000 0.433 94 C N 0.704 120.033 119.300 0.048 0.000 2.459 94 C HA 0.677 5.311 4.460 0.290 0.000 0.374 94 C C 0.729 175.692 174.990 -0.046 0.000 1.241 94 C CA -0.499 58.545 59.018 0.044 0.000 2.352 94 C CB 1.104 28.918 27.740 0.124 0.000 2.490 94 C HN 0.143 nan 8.230 nan 0.000 0.583 95 E N 0.404 120.514 120.200 -0.150 0.000 2.321 95 E HA 0.569 5.093 4.350 0.290 0.000 0.278 95 E C -1.072 175.291 176.600 -0.394 0.000 0.902 95 E CA -0.452 55.805 56.400 -0.240 0.000 0.758 95 E CB 2.107 31.677 29.700 -0.215 0.000 1.213 95 E HN 0.602 nan 8.360 nan 0.000 0.426 96 V N -1.256 118.407 119.914 -0.419 0.000 3.166 96 V HA 0.460 4.754 4.120 0.290 0.000 0.317 96 V C 0.255 176.286 176.094 -0.105 0.000 1.136 96 V CA -0.998 61.053 62.300 -0.415 0.000 1.035 96 V CB 1.603 33.037 31.823 -0.649 0.000 1.110 96 V HN 0.773 nan 8.190 nan 0.000 0.450 97 H N 0.676 119.741 119.070 -0.008 0.000 3.115 97 H HA 0.051 4.781 4.556 0.290 0.000 0.324 97 H C 1.333 176.714 175.328 0.087 0.000 1.007 97 H CA 1.296 57.414 56.048 0.116 0.000 1.385 97 H CB 1.406 31.197 29.762 0.048 0.000 1.351 97 H HN 1.001 nan 8.280 nan 0.000 0.592 98 G N 3.650 112.478 108.800 0.047 0.000 2.433 98 G HA2 -0.235 3.899 3.960 0.290 0.000 0.216 98 G HA3 -0.235 3.899 3.960 0.290 0.000 0.216 98 G C 1.656 176.729 174.900 0.288 0.000 1.186 98 G CA 0.531 45.710 45.100 0.133 0.000 0.779 98 G HN 0.702 nan 8.290 nan 0.000 0.543 99 G N -0.693 108.308 108.800 0.334 0.000 2.448 99 G HA2 -0.086 4.048 3.960 0.290 0.000 0.218 99 G HA3 -0.086 4.048 3.960 0.290 0.000 0.218 99 G C 1.512 176.641 174.900 0.382 0.000 1.135 99 G CA 0.406 45.680 45.100 0.290 0.000 0.784 99 G HN 0.572 nan 8.290 nan 0.000 0.543 100 Y N -1.884 118.592 120.300 0.293 0.000 2.519 100 Y HA 0.064 4.785 4.550 0.285 0.000 0.287 100 Y C 2.309 178.329 175.900 0.200 0.000 1.128 100 Y CA 0.050 58.195 58.100 0.075 0.000 1.282 100 Y CB 0.125 38.503 38.460 -0.137 0.000 1.027 100 Y HN 0.242 nan 8.280 nan 0.000 0.551 101 Y N 0.423 120.919 120.300 0.326 0.000 2.365 101 Y HA -0.146 4.577 4.550 0.289 0.000 0.293 101 Y C 2.044 178.102 175.900 0.264 0.000 1.119 101 Y CA 0.555 58.846 58.100 0.317 0.000 1.203 101 Y CB -0.141 38.466 38.460 0.245 0.000 1.026 101 Y HN -0.009 nan 8.280 nan 0.000 0.549 102 I N -0.292 120.428 120.570 0.250 0.000 2.252 102 I HA -0.195 4.149 4.170 0.290 0.000 0.245 102 I C 2.528 178.666 176.117 0.036 0.000 1.102 102 I CA 1.628 62.999 61.300 0.117 0.000 1.385 102 I CB -1.818 36.261 38.000 0.133 0.000 1.064 102 I HN 0.343 nan 8.210 nan 0.000 0.414 103 G N -0.004 108.852 108.800 0.092 0.000 2.394 103 G HA2 -0.253 3.881 3.960 0.290 0.000 0.214 103 G HA3 -0.253 3.881 3.960 0.290 0.000 0.214 103 G C 1.644 176.549 174.900 0.009 0.000 1.176 103 G CA 0.336 45.459 45.100 0.037 0.000 0.786 103 G HN 0.507 nan 8.290 nan 0.000 0.533 104 W N 2.454 123.679 121.300 -0.126 0.000 2.335 104 W HA -0.186 4.647 4.660 0.289 0.000 0.311 104 W C 2.293 178.709 176.519 -0.171 0.000 1.213 104 W CA 1.744 59.004 57.345 -0.143 0.000 1.274 104 W CB -0.138 29.259 29.460 -0.104 0.000 1.148 104 W HN 0.331 nan 8.180 nan 0.000 0.498 105 I N 1.199 121.426 120.570 -0.573 0.000 2.916 105 I HA -0.168 4.176 4.170 0.290 0.000 0.267 105 I C 2.035 177.899 176.117 -0.422 0.000 1.263 105 I CA 1.787 62.703 61.300 -0.641 0.000 1.471 105 I CB -0.870 36.851 38.000 -0.465 0.000 1.089 105 I HN -0.017 nan 8.210 nan 0.000 0.468 106 S N 0.985 116.507 115.700 -0.297 0.000 2.575 106 S HA 0.123 4.767 4.470 0.290 0.000 0.215 106 S C 1.380 175.861 174.600 -0.198 0.000 0.966 106 S CA 0.319 58.396 58.200 -0.205 0.000 0.911 106 S CB 0.138 63.257 63.200 -0.136 0.000 0.780 106 S HN 0.526 nan 8.310 nan 0.000 0.514 107 V N -2.741 117.019 119.914 -0.256 0.000 3.411 107 V HA 0.315 4.609 4.120 0.290 0.000 0.287 107 V C 1.997 177.929 176.094 -0.270 0.000 1.543 107 V CA 0.408 62.608 62.300 -0.167 0.000 1.028 107 V CB -0.562 31.276 31.823 0.024 0.000 0.840 107 V HN 0.364 nan 8.190 nan 0.000 0.435 108 Q N 1.656 121.089 119.800 -0.613 0.000 2.062 108 Q HA -0.303 4.211 4.340 0.290 0.000 0.209 108 Q C 1.841 177.660 176.000 -0.300 0.000 0.996 108 Q CA 3.010 58.359 55.803 -0.756 0.000 0.859 108 Q CB -0.221 27.858 28.738 -1.099 0.000 0.920 108 Q HN 0.725 nan 8.270 nan 0.000 0.415 109 D N -0.083 120.176 120.400 -0.234 0.000 2.123 109 D HA -0.196 4.618 4.640 0.290 0.000 0.196 109 D C 1.940 178.198 176.300 -0.071 0.000 0.992 109 D CA 1.204 55.133 54.000 -0.119 0.000 0.833 109 D CB -0.254 40.481 40.800 -0.108 0.000 0.954 109 D HN 0.452 nan 8.370 nan 0.000 0.455 110 Q N 0.325 120.077 119.800 -0.079 0.000 2.020 110 Q HA -0.111 4.403 4.340 0.290 0.000 0.202 110 Q C 2.428 178.419 176.000 -0.015 0.000 0.982 110 Q CA 0.951 56.727 55.803 -0.044 0.000 0.838 110 Q CB 0.102 28.812 28.738 -0.047 0.000 0.899 110 Q HN 0.109 nan 8.270 nan 0.000 0.423 111 V N 1.075 120.990 119.914 0.001 0.000 2.407 111 V HA -0.239 4.055 4.120 0.290 0.000 0.248 111 V C 1.727 177.866 176.094 0.075 0.000 1.055 111 V CA 1.908 64.242 62.300 0.058 0.000 1.049 111 V CB -0.415 31.511 31.823 0.170 0.000 0.662 111 V HN 0.371 nan 8.190 nan 0.000 0.455 112 E N -0.224 120.018 120.200 0.071 0.000 2.285 112 E HA -0.079 4.445 4.350 0.290 0.000 0.194 112 E C 2.309 178.960 176.600 0.085 0.000 0.997 112 E CA 1.087 57.551 56.400 0.107 0.000 0.845 112 E CB -0.017 29.751 29.700 0.112 0.000 0.782 112 E HN 0.547 nan 8.360 nan 0.000 0.491 113 S N 0.932 116.658 115.700 0.043 0.000 2.388 113 S HA 0.016 4.660 4.470 0.290 0.000 0.223 113 S C 2.002 176.623 174.600 0.036 0.000 1.034 113 S CA 0.418 58.638 58.200 0.034 0.000 0.963 113 S CB -0.015 63.191 63.200 0.010 0.000 0.827 113 S HN 0.160 nan 8.310 nan 0.000 0.481 114 L N 1.230 122.468 121.223 0.026 0.000 2.141 114 L HA -0.036 4.478 4.340 0.290 0.000 0.209 114 L C 2.205 179.093 176.870 0.031 0.000 1.094 114 L CA 0.727 55.579 54.840 0.020 0.000 0.763 114 L CB -0.435 41.625 42.059 0.002 0.000 0.908 114 L HN 0.205 nan 8.230 nan 0.000 0.437 115 V N 0.558 120.496 119.914 0.040 0.000 2.407 115 V HA -0.236 4.058 4.120 0.290 0.000 0.245 115 V C 2.477 178.609 176.094 0.062 0.000 1.041 115 V CA 1.925 64.239 62.300 0.022 0.000 1.040 115 V CB -0.454 31.360 31.823 -0.014 0.000 0.671 115 V HN 0.566 nan 8.190 nan 0.000 0.455 116 K N 0.771 121.251 120.400 0.132 0.000 2.148 116 K HA -0.233 4.261 4.320 0.290 0.000 0.204 116 K C 2.092 178.755 176.600 0.105 0.000 1.050 116 K CA 1.665 58.066 56.287 0.191 0.000 0.942 116 K CB -0.442 32.169 32.500 0.186 0.000 0.724 116 K HN 0.492 nan 8.250 nan 0.000 0.446 117 Q N 0.649 120.489 119.800 0.066 0.000 2.181 117 Q HA -0.194 4.320 4.340 0.290 0.000 0.205 117 Q C 1.713 177.733 176.000 0.032 0.000 0.980 117 Q CA 1.462 57.287 55.803 0.036 0.000 0.862 117 Q CB 0.114 28.869 28.738 0.027 0.000 0.905 117 Q HN 0.496 nan 8.270 nan 0.000 0.429 118 Q N -0.623 119.211 119.800 0.057 0.000 2.226 118 Q HA 0.090 4.604 4.340 0.290 0.000 0.199 118 Q C 1.989 178.052 176.000 0.105 0.000 0.945 118 Q CA 1.035 56.892 55.803 0.089 0.000 0.861 118 Q CB -0.056 28.732 28.738 0.083 0.000 0.953 118 Q HN 0.443 nan 8.270 nan 0.000 0.490 119 A N 1.663 124.545 122.820 0.104 0.000 1.898 119 A HA -0.149 4.345 4.320 0.290 0.000 0.216 119 A C 2.283 179.920 177.584 0.087 0.000 1.181 119 A CA 1.909 54.034 52.037 0.147 0.000 0.620 119 A CB -0.622 18.549 19.000 0.284 0.000 0.819 119 A HN 0.436 nan 8.150 nan 0.000 0.442 120 S N -0.538 115.196 115.700 0.057 0.000 2.493 120 S HA -0.197 4.447 4.470 0.290 0.000 0.243 120 S C 1.588 176.123 174.600 -0.109 0.000 0.991 120 S CA 1.467 59.664 58.200 -0.004 0.000 0.957 120 S CB -0.342 62.858 63.200 0.001 0.000 0.756 120 S HN 0.729 nan 8.310 nan 0.000 0.521 121 Q N -0.750 118.919 119.800 -0.218 0.000 2.396 121 Q HA 0.204 4.718 4.340 0.290 0.000 0.220 121 Q C -0.415 175.098 176.000 -0.811 0.000 0.900 121 Q CA 0.476 55.948 55.803 -0.552 0.000 0.925 121 Q CB 0.374 28.662 28.738 -0.750 0.000 1.065 121 Q HN 0.755 nan 8.270 nan 0.000 0.535 122 Y N -0.855 119.338 120.300 -0.178 0.000 2.470 122 Y HA 0.304 5.028 4.550 0.291 0.000 0.352 122 Y C -2.094 173.792 175.900 -0.024 0.000 0.967 122 Y CA -2.281 55.670 58.100 -0.250 0.000 1.121 122 Y CB 0.917 38.794 38.460 -0.971 0.000 1.149 122 Y HN 0.054 nan 8.280 nan 0.000 0.641 123 P HA -0.168 nan 4.420 nan 0.000 0.224 123 P C 1.108 178.534 177.300 0.210 0.000 1.142 123 P CA 1.516 64.707 63.100 0.152 0.000 0.778 123 P CB 0.460 32.214 31.700 0.089 0.000 0.764 124 D N -2.207 118.362 120.400 0.281 0.000 2.123 124 D HA -0.106 4.708 4.640 0.290 0.000 0.200 124 D C 0.294 176.817 176.300 0.371 0.000 0.976 124 D CA 0.631 54.819 54.000 0.314 0.000 0.831 124 D CB -0.349 40.674 40.800 0.373 0.000 0.974 124 D HN 0.024 nan 8.370 nan 0.000 0.469 125 Y N 0.396 120.772 120.300 0.127 0.000 2.497 125 Y HA 0.400 5.123 4.550 0.289 0.000 0.334 125 Y C 0.823 176.770 175.900 0.079 0.000 1.199 125 Y CA -1.212 56.936 58.100 0.080 0.000 1.425 125 Y CB 0.196 38.692 38.460 0.059 0.000 1.291 125 Y HN -0.112 nan 8.280 nan 0.000 0.562 126 A N 4.014 126.936 122.820 0.171 0.000 2.293 126 A HA 0.675 5.169 4.320 0.290 0.000 0.302 126 A C -0.692 176.955 177.584 0.106 0.000 1.119 126 A CA -0.778 51.332 52.037 0.122 0.000 0.823 126 A CB 0.316 19.364 19.000 0.081 0.000 1.097 126 A HN 0.754 nan 8.150 nan 0.000 0.491 127 L N 1.297 122.564 121.223 0.073 0.000 2.307 127 L HA 0.524 5.038 4.340 0.290 0.000 0.282 127 L C -0.198 176.726 176.870 0.091 0.000 1.051 127 L CA -0.252 54.608 54.840 0.033 0.000 0.804 127 L CB 1.657 43.666 42.059 -0.084 0.000 1.197 127 L HN 0.695 nan 8.230 nan 0.000 0.431 128 T N 2.085 116.698 114.554 0.098 0.000 2.881 128 T HA 0.546 5.070 4.350 0.290 0.000 0.290 128 T C -0.509 174.279 174.700 0.146 0.000 1.000 128 T CA -0.466 61.728 62.100 0.158 0.000 0.978 128 T CB 2.217 71.186 68.868 0.169 0.000 0.997 128 T HN 0.219 nan 8.240 nan 0.000 0.443 129 V N 2.422 122.446 119.914 0.182 0.000 2.487 129 V HA 0.809 5.103 4.120 0.290 0.000 0.298 129 V C 0.167 176.387 176.094 0.209 0.000 1.028 129 V CA -0.643 61.764 62.300 0.178 0.000 0.860 129 V CB 1.581 33.514 31.823 0.183 0.000 0.991 129 V HN 0.962 nan 8.190 nan 0.000 0.427 130 T N 2.424 117.110 114.554 0.220 0.000 2.865 130 T HA 0.938 5.462 4.350 0.290 0.000 0.294 130 T C -0.344 174.529 174.700 0.287 0.000 1.119 130 T CA 0.182 62.439 62.100 0.262 0.000 1.007 130 T CB 2.030 71.056 68.868 0.263 0.000 1.225 130 T HN 1.459 nan 8.240 nan 0.000 0.515 131 G N 1.367 110.367 108.800 0.333 0.000 2.355 131 G HA2 0.397 4.531 3.960 0.290 0.000 0.296 131 G HA3 0.397 4.531 3.960 0.290 0.000 0.296 131 G C -2.054 173.065 174.900 0.365 0.000 1.507 131 G CA -0.703 44.589 45.100 0.321 0.000 0.823 131 G HN 0.953 nan 8.290 nan 0.000 0.569 132 H N 0.709 119.904 119.070 0.208 0.000 2.524 132 H HA 0.748 5.447 4.556 0.239 0.000 0.353 132 H C 0.851 176.275 175.328 0.159 0.000 1.136 132 H CA 0.754 56.898 56.048 0.161 0.000 1.193 132 H CB 1.913 31.734 29.762 0.099 0.000 1.558 132 H HN 1.155 nan 8.280 nan 0.000 0.515 133 S N 1.578 116.952 115.700 -0.543 0.000 4.114 133 S HA -0.351 4.293 4.470 0.290 0.000 0.618 133 S C 1.744 176.316 174.600 -0.047 0.000 1.937 133 S CA 2.146 60.238 58.200 -0.180 0.000 4.228 133 S CB -1.378 61.847 63.200 0.041 0.000 0.216 133 S HN 0.797 nan 8.310 nan 0.000 0.528 134 L N 2.053 123.262 121.223 -0.024 0.000 2.201 134 L HA 0.355 4.869 4.340 0.290 0.000 0.212 134 L C 2.364 179.027 176.870 -0.346 0.000 1.105 134 L CA 2.659 57.310 54.840 -0.315 0.000 0.775 134 L CB -1.610 40.325 42.059 -0.206 0.000 0.913 134 L HN 0.632 nan 8.230 nan 0.000 0.440 135 G N -0.227 108.516 108.800 -0.094 0.000 2.422 135 G HA2 -0.191 3.943 3.960 0.290 0.000 0.218 135 G HA3 -0.191 3.943 3.960 0.290 0.000 0.218 135 G C 1.612 176.500 174.900 -0.019 0.000 1.146 135 G CA 1.054 46.154 45.100 -0.002 0.000 0.769 135 G HN 0.707 nan 8.290 nan 0.000 0.547 136 A N 0.654 123.468 122.820 -0.011 0.000 1.902 136 A HA 0.013 4.507 4.320 0.290 0.000 0.217 136 A C 2.705 180.237 177.584 -0.085 0.000 1.181 136 A CA 2.292 54.333 52.037 0.007 0.000 0.623 136 A CB -0.564 18.444 19.000 0.014 0.000 0.818 136 A HN 0.313 nan 8.150 nan 0.000 0.443 137 S N -0.681 114.892 115.700 -0.212 0.000 2.371 137 S HA -0.081 4.563 4.470 0.290 0.000 0.224 137 S C 2.021 176.426 174.600 -0.326 0.000 1.029 137 S CA 1.349 59.403 58.200 -0.244 0.000 0.978 137 S CB -0.290 62.675 63.200 -0.393 0.000 0.833 137 S HN 0.456 nan 8.310 nan 0.000 0.466 138 M N 1.424 120.728 119.600 -0.494 0.000 2.144 138 M HA -0.104 4.550 4.480 0.290 0.000 0.260 138 M C 2.335 178.322 176.300 -0.522 0.000 1.067 138 M CA 1.362 56.268 55.300 -0.656 0.000 1.095 138 M CB -1.512 30.392 32.600 -1.160 0.000 1.365 138 M HN 0.387 nan 8.290 nan 0.000 0.406 139 A N -0.391 122.301 122.820 -0.213 0.000 1.968 139 A HA 0.111 4.605 4.320 0.290 0.000 0.217 139 A C 2.397 179.958 177.584 -0.038 0.000 1.169 139 A CA 1.657 53.755 52.037 0.102 0.000 0.638 139 A CB -0.644 18.476 19.000 0.200 0.000 0.812 139 A HN 0.470 nan 8.150 nan 0.000 0.446 140 A N 0.164 122.897 122.820 -0.144 0.000 1.855 140 A HA 0.008 4.502 4.320 0.290 0.000 0.215 140 A C 2.114 179.610 177.584 -0.147 0.000 1.191 140 A CA 1.357 53.277 52.037 -0.195 0.000 0.613 140 A CB -0.697 18.225 19.000 -0.129 0.000 0.829 140 A HN 0.442 nan 8.150 nan 0.000 0.442 141 L N -0.517 120.557 121.223 -0.248 0.000 2.043 141 L HA -0.208 4.306 4.340 0.290 0.000 0.212 141 L C 2.795 179.260 176.870 -0.675 0.000 1.075 141 L CA 1.867 56.400 54.840 -0.511 0.000 0.752 141 L CB -1.233 40.407 42.059 -0.698 0.000 0.891 141 L HN 0.366 nan 8.230 nan 0.000 0.432 142 T N 0.015 114.303 114.554 -0.443 0.000 2.643 142 T HA -0.175 4.349 4.350 0.290 0.000 0.264 142 T C 2.074 176.813 174.700 0.064 0.000 1.045 142 T CA 1.441 63.474 62.100 -0.113 0.000 1.155 142 T CB -0.335 68.770 68.868 0.395 0.000 0.863 142 T HN 0.450 nan 8.240 nan 0.000 0.420 143 A N 1.706 124.583 122.820 0.096 0.000 1.903 143 A HA -0.056 4.438 4.320 0.290 0.000 0.219 143 A C 2.654 180.427 177.584 0.315 0.000 1.191 143 A CA 2.382 54.538 52.037 0.199 0.000 0.638 143 A CB -1.350 17.705 19.000 0.092 0.000 0.823 143 A HN 0.544 nan 8.150 nan 0.000 0.451 144 A N -1.213 121.755 122.820 0.247 0.000 1.873 144 A HA -0.266 4.228 4.320 0.290 0.000 0.218 144 A C 2.171 179.982 177.584 0.378 0.000 1.193 144 A CA 2.447 54.727 52.037 0.405 0.000 0.629 144 A CB -0.682 18.570 19.000 0.422 0.000 0.826 144 A HN 0.580 nan 8.150 nan 0.000 0.447 145 Q N -0.047 119.909 119.800 0.260 0.000 1.975 145 Q HA -0.140 4.374 4.340 0.290 0.000 0.205 145 Q C 1.967 178.153 176.000 0.311 0.000 0.990 145 Q CA 2.084 58.055 55.803 0.280 0.000 0.845 145 Q CB -0.597 28.339 28.738 0.330 0.000 0.913 145 Q HN 0.635 nan 8.270 nan 0.000 0.420 146 L N -0.189 121.227 121.223 0.322 0.000 1.978 146 L HA -0.260 4.254 4.340 0.290 0.000 0.218 146 L C 2.332 179.412 176.870 0.351 0.000 1.075 146 L CA 1.772 56.818 54.840 0.344 0.000 0.767 146 L CB -0.814 41.390 42.059 0.242 0.000 0.890 146 L HN 0.206 nan 8.230 nan 0.000 0.434 147 S N -0.273 115.588 115.700 0.268 0.000 2.520 147 S HA -0.149 4.495 4.470 0.290 0.000 0.249 147 S C 1.894 176.575 174.600 0.134 0.000 0.983 147 S CA 0.931 59.220 58.200 0.148 0.000 0.958 147 S CB -0.273 62.903 63.200 -0.041 0.000 0.750 147 S HN 0.514 nan 8.310 nan 0.000 0.527 148 A N 0.578 123.521 122.820 0.204 0.000 2.067 148 A HA 0.047 4.541 4.320 0.290 0.000 0.217 148 A C 2.156 179.806 177.584 0.108 0.000 1.156 148 A CA 1.296 53.436 52.037 0.171 0.000 0.683 148 A CB -0.333 18.791 19.000 0.206 0.000 0.808 148 A HN 0.445 nan 8.150 nan 0.000 0.455 149 T N -1.860 112.766 114.554 0.121 0.000 3.071 149 T HA 0.252 4.776 4.350 0.290 0.000 0.239 149 T C 0.231 174.863 174.700 -0.113 0.000 0.997 149 T CA 0.284 62.375 62.100 -0.015 0.000 1.134 149 T CB -0.145 68.685 68.868 -0.064 0.000 0.928 149 T HN 0.333 nan 8.240 nan 0.000 0.453 150 Y N 1.741 122.074 120.300 0.055 0.000 2.340 150 Y HA 0.360 5.085 4.550 0.291 0.000 0.327 150 Y C 1.089 176.997 175.900 0.013 0.000 1.321 150 Y CA -0.845 57.283 58.100 0.046 0.000 1.433 150 Y CB 0.529 39.029 38.460 0.067 0.000 1.373 150 Y HN -0.009 nan 8.280 nan 0.000 0.538 151 D N -1.231 119.264 120.400 0.160 0.000 2.856 151 D HA -0.047 4.767 4.640 0.290 0.000 0.283 151 D C 0.007 176.322 176.300 0.025 0.000 1.051 151 D CA 0.497 54.527 54.000 0.051 0.000 0.965 151 D CB -0.317 40.501 40.800 0.030 0.000 1.201 151 D HN 0.495 nan 8.370 nan 0.000 0.474 152 N N 2.323 121.067 118.700 0.074 0.000 3.193 152 N HA 0.045 4.959 4.740 0.290 0.000 0.312 152 N C -0.544 175.012 175.510 0.077 0.000 1.261 152 N CA 0.103 53.191 53.050 0.065 0.000 1.208 152 N CB 0.292 38.830 38.487 0.085 0.000 1.471 152 N HN -0.075 nan 8.380 nan 0.000 0.548 153 V N 1.355 121.293 119.914 0.041 0.000 2.347 153 V HA 0.338 4.632 4.120 0.290 0.000 0.280 153 V C 0.548 176.768 176.094 0.210 0.000 1.021 153 V CA -0.858 61.503 62.300 0.101 0.000 0.847 153 V CB 1.194 33.073 31.823 0.093 0.000 0.990 153 V HN 0.324 nan 8.190 nan 0.000 0.444 154 R N 3.133 123.775 120.500 0.236 0.000 2.596 154 R HA 0.755 5.269 4.340 0.290 0.000 0.267 154 R C -1.042 175.381 176.300 0.206 0.000 1.026 154 R CA -0.894 55.359 56.100 0.256 0.000 1.087 154 R CB 2.109 32.547 30.300 0.231 0.000 1.132 154 R HN 0.569 nan 8.270 nan 0.000 0.531 155 L N 1.399 122.630 121.223 0.014 0.000 2.516 155 L HA 0.407 4.921 4.340 0.290 0.000 0.267 155 L C -1.958 174.797 176.870 -0.192 0.000 0.957 155 L CA -0.472 54.319 54.840 -0.082 0.000 0.860 155 L CB 1.501 43.340 42.059 -0.368 0.000 1.265 155 L HN 0.447 nan 8.230 nan 0.000 0.403 156 Y N 2.573 122.891 120.300 0.031 0.000 2.350 156 Y HA 0.766 5.488 4.550 0.287 0.000 0.338 156 Y C 0.307 176.073 175.900 -0.222 0.000 0.961 156 Y CA -0.552 57.490 58.100 -0.097 0.000 1.100 156 Y CB 2.335 40.701 38.460 -0.157 0.000 1.179 156 Y HN 0.671 nan 8.280 nan 0.000 0.454 157 T N -0.484 113.900 114.554 -0.283 0.000 2.916 157 T HA 0.823 5.347 4.350 0.290 0.000 0.292 157 T C -1.200 173.076 174.700 -0.708 0.000 1.055 157 T CA -0.920 61.012 62.100 -0.280 0.000 1.009 157 T CB 1.539 70.389 68.868 -0.029 0.000 1.118 157 T HN 0.236 nan 8.240 nan 0.000 0.497 158 F N 0.160 120.084 119.950 -0.043 0.000 2.579 158 F HA 0.638 5.334 4.527 0.282 0.000 0.325 158 F C 0.970 176.517 175.800 -0.421 0.000 1.162 158 F CA -0.560 57.257 58.000 -0.304 0.000 0.946 158 F CB 1.757 40.468 39.000 -0.482 0.000 1.211 158 F HN 1.138 nan 8.300 nan 0.000 0.447 159 G N 1.637 110.380 108.800 -0.094 0.000 2.272 159 G HA2 -0.276 3.858 3.960 0.290 0.000 0.280 159 G HA3 -0.276 3.858 3.960 0.290 0.000 0.280 159 G C -0.154 174.809 174.900 0.104 0.000 1.067 159 G CA -0.040 45.125 45.100 0.110 0.000 0.902 159 G HN 0.755 nan 8.290 nan 0.000 0.500 160 E N 0.635 120.896 120.200 0.101 0.000 2.223 160 E HA 0.382 4.906 4.350 0.290 0.000 0.282 160 E C -1.834 174.921 176.600 0.259 0.000 1.046 160 E CA -1.958 54.522 56.400 0.134 0.000 0.857 160 E CB 1.102 30.874 29.700 0.120 0.000 1.055 160 E HN 0.247 nan 8.360 nan 0.000 0.409 161 P HA 0.034 nan 4.420 nan 0.000 0.275 161 P C -0.819 176.643 177.300 0.270 0.000 1.270 161 P CA -0.098 63.147 63.100 0.241 0.000 0.791 161 P CB 0.468 32.319 31.700 0.252 0.000 1.089 162 R N 0.544 121.039 120.500 -0.008 0.000 2.308 162 R HA 0.189 4.703 4.340 0.290 0.000 0.325 162 R C -0.225 176.194 176.300 0.199 0.000 1.161 162 R CA 0.086 56.084 56.100 -0.169 0.000 1.022 162 R CB -0.282 29.804 30.300 -0.357 0.000 1.091 162 R HN 0.439 nan 8.270 nan 0.000 0.497 163 S N 1.345 117.222 115.700 0.295 0.000 3.729 163 S HA 0.522 5.166 4.470 0.290 0.000 0.235 163 S C 0.501 175.261 174.600 0.266 0.000 1.367 163 S CA -0.353 58.054 58.200 0.345 0.000 0.907 163 S CB 0.983 64.351 63.200 0.279 0.000 1.471 163 S HN 0.871 nan 8.310 nan 0.000 0.476 164 G N 2.361 111.288 108.800 0.211 0.000 2.355 164 G HA2 0.079 4.213 3.960 0.290 0.000 0.619 164 G HA3 0.079 4.213 3.960 0.290 0.000 0.619 164 G C -0.906 173.924 174.900 -0.116 0.000 1.337 164 G CA -0.707 44.358 45.100 -0.060 0.000 0.993 164 G HN 0.794 nan 8.290 nan 0.000 0.599 165 N N -1.014 117.599 118.700 -0.145 0.000 2.495 165 N HA 0.513 5.427 4.740 0.290 0.000 0.294 165 N C 1.269 176.793 175.510 0.023 0.000 1.276 165 N CA 0.075 53.048 53.050 -0.128 0.000 0.973 165 N CB 0.471 38.861 38.487 -0.162 0.000 1.143 165 N HN 0.685 nan 8.380 nan 0.000 0.589 166 Q N -0.755 119.047 119.800 0.003 0.000 2.167 166 Q HA 0.077 4.591 4.340 0.290 0.000 0.202 166 Q C 1.758 177.795 176.000 0.062 0.000 0.970 166 Q CA 1.972 57.793 55.803 0.029 0.000 0.855 166 Q CB -0.789 27.955 28.738 0.009 0.000 0.911 166 Q HN 0.740 nan 8.270 nan 0.000 0.438 167 A N -0.470 122.391 122.820 0.068 0.000 1.940 167 A HA -0.168 4.326 4.320 0.290 0.000 0.219 167 A C 1.901 179.601 177.584 0.193 0.000 1.176 167 A CA 1.483 53.583 52.037 0.105 0.000 0.631 167 A CB -0.859 18.187 19.000 0.078 0.000 0.814 167 A HN 0.564 nan 8.150 nan 0.000 0.446 168 F N 0.542 120.502 119.950 0.017 0.000 2.234 168 F HA 0.184 4.884 4.527 0.287 0.000 0.296 168 F C 2.443 178.312 175.800 0.114 0.000 1.089 168 F CA 0.530 58.550 58.000 0.034 0.000 1.343 168 F CB -0.575 38.368 39.000 -0.095 0.000 1.040 168 F HN 0.242 nan 8.300 nan 0.000 0.498 169 A N -0.269 122.556 122.820 0.007 0.000 1.865 169 A HA -0.184 4.310 4.320 0.290 0.000 0.217 169 A C 2.350 179.906 177.584 -0.046 0.000 1.191 169 A CA 2.172 54.173 52.037 -0.061 0.000 0.623 169 A CB -1.358 17.653 19.000 0.019 0.000 0.826 169 A HN 0.366 nan 8.150 nan 0.000 0.444 170 S N -1.931 113.776 115.700 0.012 0.000 2.507 170 S HA -0.093 4.551 4.470 0.290 0.000 0.235 170 S C 1.594 176.208 174.600 0.023 0.000 0.988 170 S CA 1.165 59.374 58.200 0.014 0.000 0.944 170 S CB -0.455 62.763 63.200 0.030 0.000 0.762 170 S HN 0.673 nan 8.310 nan 0.000 0.526 171 Y N 1.741 122.012 120.300 -0.047 0.000 2.206 171 Y HA 0.025 4.749 4.550 0.289 0.000 0.292 171 Y C 2.140 178.033 175.900 -0.013 0.000 1.123 171 Y CA 1.182 59.275 58.100 -0.012 0.000 1.142 171 Y CB -0.189 38.288 38.460 0.028 0.000 1.006 171 Y HN 0.094 nan 8.280 nan 0.000 0.518 172 M N 0.475 120.048 119.600 -0.044 0.000 2.132 172 M HA -0.203 4.451 4.480 0.290 0.000 0.263 172 M C 1.625 177.995 176.300 0.117 0.000 1.065 172 M CA 1.259 56.573 55.300 0.023 0.000 1.122 172 M CB -1.289 31.197 32.600 -0.190 0.000 1.365 172 M HN 0.341 nan 8.290 nan 0.000 0.411 173 N N 0.959 119.666 118.700 0.013 0.000 2.205 173 N HA -0.184 4.730 4.740 0.290 0.000 0.186 173 N C 1.370 176.873 175.510 -0.011 0.000 1.015 173 N CA 1.641 54.694 53.050 0.005 0.000 0.862 173 N CB -0.465 37.999 38.487 -0.038 0.000 0.986 173 N HN 0.490 nan 8.380 nan 0.000 0.429 174 D N 0.071 120.425 120.400 -0.077 0.000 2.120 174 D HA 0.061 4.875 4.640 0.290 0.000 0.202 174 D C 1.653 177.868 176.300 -0.140 0.000 0.972 174 D CA 1.117 55.047 54.000 -0.116 0.000 0.837 174 D CB -0.131 40.569 40.800 -0.166 0.000 0.989 174 D HN 0.152 nan 8.370 nan 0.000 0.469 175 A N -1.194 121.501 122.820 -0.209 0.000 2.168 175 A HA 0.072 4.566 4.320 0.290 0.000 0.215 175 A C 1.032 178.403 177.584 -0.356 0.000 1.152 175 A CA 0.555 52.422 52.037 -0.284 0.000 0.716 175 A CB -0.532 18.245 19.000 -0.371 0.000 0.794 175 A HN 0.351 nan 8.150 nan 0.000 0.465 176 F N -0.690 119.209 119.950 -0.085 0.000 2.735 176 F HA 0.239 4.942 4.527 0.294 0.000 0.308 176 F C 0.344 176.111 175.800 -0.054 0.000 1.112 176 F CA -0.251 57.727 58.000 -0.037 0.000 1.235 176 F CB -0.031 38.983 39.000 0.024 0.000 1.027 176 F HN 0.236 nan 8.300 nan 0.000 0.528 177 Q N -0.118 119.707 119.800 0.041 0.000 2.453 177 Q HA -0.168 4.346 4.340 0.290 0.000 0.330 177 Q C 0.815 176.804 176.000 -0.018 0.000 1.417 177 Q CA 0.303 56.104 55.803 -0.003 0.000 0.902 177 Q CB -1.823 26.907 28.738 -0.013 0.000 1.154 177 Q HN 0.331 nan 8.270 nan 0.000 0.395 178 V N -1.056 118.844 119.914 -0.023 0.000 3.129 178 V HA -0.149 4.145 4.120 0.290 0.000 0.259 178 V C 1.927 177.973 176.094 -0.079 0.000 1.116 178 V CA 1.583 63.836 62.300 -0.079 0.000 1.127 178 V CB 0.241 32.006 31.823 -0.097 0.000 0.742 178 V HN 0.539 nan 8.190 nan 0.000 0.474 179 S N 0.220 115.887 115.700 -0.055 0.000 2.413 179 S HA -0.176 4.468 4.470 0.290 0.000 0.237 179 S C 1.049 175.619 174.600 -0.050 0.000 1.044 179 S CA 1.736 59.907 58.200 -0.049 0.000 1.024 179 S CB -0.186 62.992 63.200 -0.037 0.000 0.829 179 S HN 0.635 nan 8.310 nan 0.000 0.475 180 S N -0.672 114.997 115.700 -0.052 0.000 2.533 180 S HA 0.454 5.098 4.470 0.290 0.000 0.271 180 S C -2.962 171.608 174.600 -0.051 0.000 1.143 180 S CA -1.399 56.773 58.200 -0.045 0.000 0.891 180 S CB 1.717 64.901 63.200 -0.026 0.000 1.105 180 S HN -0.188 nan 8.310 nan 0.000 0.468 181 P HA 0.086 nan 4.420 nan 0.000 0.239 181 P C 0.687 178.002 177.300 0.026 0.000 1.184 181 P CA 0.479 63.565 63.100 -0.023 0.000 0.760 181 P CB 0.188 31.879 31.700 -0.015 0.000 0.884 182 E N -0.762 119.449 120.200 0.018 0.000 2.452 182 E HA 0.000 4.524 4.350 0.290 0.000 0.197 182 E C 0.772 177.392 176.600 0.033 0.000 1.022 182 E CA 0.986 57.410 56.400 0.040 0.000 0.890 182 E CB 0.332 30.052 29.700 0.032 0.000 0.918 182 E HN 0.251 nan 8.360 nan 0.000 0.496 183 T N -2.594 111.963 114.554 0.005 0.000 3.043 183 T HA 0.144 4.668 4.350 0.290 0.000 0.272 183 T C 0.673 175.359 174.700 -0.024 0.000 0.990 183 T CA -0.348 61.753 62.100 0.002 0.000 0.897 183 T CB 0.307 69.172 68.868 -0.005 0.000 1.111 183 T HN -0.199 nan 8.240 nan 0.000 0.529 184 T N 3.247 117.748 114.554 -0.088 0.000 2.928 184 T HA 0.139 4.663 4.350 0.290 0.000 0.305 184 T C 0.657 175.195 174.700 -0.271 0.000 1.035 184 T CA 0.050 62.025 62.100 -0.209 0.000 1.145 184 T CB 0.897 69.537 68.868 -0.380 0.000 0.963 184 T HN 0.345 nan 8.240 nan 0.000 0.545 185 Q N 0.722 120.462 119.800 -0.100 0.000 2.149 185 Q HA 0.122 4.636 4.340 0.290 0.000 0.221 185 Q C -0.885 175.239 176.000 0.207 0.000 0.807 185 Q CA -0.201 55.683 55.803 0.135 0.000 1.000 185 Q CB 0.826 29.710 28.738 0.243 0.000 1.157 185 Q HN 0.695 nan 8.270 nan 0.000 0.487 186 Y N 0.493 120.627 120.300 -0.275 0.000 2.332 186 Y HA 0.397 5.119 4.550 0.286 0.000 0.326 186 Y C -1.849 173.833 175.900 -0.364 0.000 0.978 186 Y CA -2.378 55.546 58.100 -0.294 0.000 1.205 186 Y CB 0.265 38.471 38.460 -0.424 0.000 1.131 186 Y HN -0.121 nan 8.280 nan 0.000 0.462 187 F N 5.690 125.679 119.950 0.065 0.000 2.308 187 F HA 0.481 5.180 4.527 0.288 0.000 0.370 187 F C 0.617 176.445 175.800 0.047 0.000 1.100 187 F CA -0.750 57.264 58.000 0.024 0.000 1.108 187 F CB 0.999 39.885 39.000 -0.189 0.000 1.293 187 F HN 0.365 nan 8.300 nan 0.000 0.478 188 R N 3.210 123.766 120.500 0.094 0.000 2.408 188 R HA 0.443 4.957 4.340 0.290 0.000 0.308 188 R C -1.083 175.293 176.300 0.128 0.000 1.210 188 R CA -0.255 55.866 56.100 0.036 0.000 1.115 188 R CB 0.227 30.401 30.300 -0.211 0.000 1.127 188 R HN 0.460 nan 8.270 nan 0.000 0.523 189 V N 4.385 124.365 119.914 0.110 0.000 2.455 189 V HA 0.158 4.452 4.120 0.290 0.000 0.273 189 V C 0.597 176.924 176.094 0.389 0.000 1.045 189 V CA -0.158 62.309 62.300 0.278 0.000 0.976 189 V CB 1.096 33.057 31.823 0.231 0.000 0.993 189 V HN 0.810 nan 8.190 nan 0.000 0.475 190 T N 1.428 116.277 114.554 0.493 0.000 2.924 190 T HA 0.659 5.183 4.350 0.290 0.000 0.291 190 T C -0.871 174.171 174.700 0.570 0.000 1.045 190 T CA -0.778 61.660 62.100 0.563 0.000 1.015 190 T CB 1.980 71.081 68.868 0.390 0.000 1.103 190 T HN 0.764 nan 8.240 nan 0.000 0.496 191 H N 0.600 119.826 119.070 0.260 0.000 2.689 191 H HA 0.627 5.330 4.556 0.244 0.000 0.346 191 H C 0.683 176.009 175.328 -0.003 0.000 1.037 191 H CA 0.528 56.481 56.048 -0.159 0.000 1.234 191 H CB 1.373 30.571 29.762 -0.940 0.000 1.572 191 H HN 1.047 nan 8.280 nan 0.000 0.524 192 S N 3.651 119.090 115.700 -0.434 0.000 4.046 192 S HA -0.379 4.265 4.470 0.290 0.000 0.572 192 S C 0.813 175.462 174.600 0.082 0.000 2.022 192 S CA 2.099 60.091 58.200 -0.347 0.000 4.201 192 S CB -1.664 61.087 63.200 -0.748 0.000 0.438 192 S HN 1.097 nan 8.310 nan 0.000 0.618 193 N N 0.980 119.663 118.700 -0.028 0.000 2.451 193 N HA 0.233 5.147 4.740 0.290 0.000 0.264 193 N C -0.478 175.073 175.510 0.068 0.000 1.167 193 N CA -0.014 53.074 53.050 0.063 0.000 0.898 193 N CB -0.004 38.505 38.487 0.037 0.000 1.176 193 N HN 0.541 nan 8.380 nan 0.000 0.507 194 D N 0.961 121.419 120.400 0.097 0.000 2.581 194 D HA -0.066 4.748 4.640 0.290 0.000 0.238 194 D C 0.912 177.309 176.300 0.162 0.000 1.145 194 D CA 0.479 54.596 54.000 0.195 0.000 0.866 194 D CB 0.920 41.925 40.800 0.342 0.000 1.151 194 D HN 0.561 nan 8.370 nan 0.000 0.500 195 G N 3.881 112.754 108.800 0.123 0.000 3.141 195 G HA2 -0.023 4.111 3.960 0.290 0.000 0.218 195 G HA3 -0.023 4.111 3.960 0.290 0.000 0.218 195 G C 1.465 176.401 174.900 0.059 0.000 1.170 195 G CA -0.196 44.949 45.100 0.075 0.000 0.769 195 G HN 0.511 nan 8.290 nan 0.000 0.546 196 I N 1.719 122.337 120.570 0.080 0.000 2.400 196 I HA 0.031 4.375 4.170 0.290 0.000 0.248 196 I C -0.590 175.601 176.117 0.124 0.000 1.109 196 I CA 0.269 61.595 61.300 0.043 0.000 1.425 196 I CB -1.314 36.656 38.000 -0.051 0.000 1.094 196 I HN 0.028 nan 8.210 nan 0.000 0.425 197 P HA -0.019 nan 4.420 nan 0.000 0.252 197 P C 0.677 178.143 177.300 0.277 0.000 1.265 197 P CA 0.860 64.134 63.100 0.289 0.000 0.775 197 P CB -0.122 31.706 31.700 0.213 0.000 1.128 198 N N -0.846 117.922 118.700 0.114 0.000 2.325 198 N HA 0.083 4.997 4.740 0.290 0.000 0.182 198 N C 0.362 175.836 175.510 -0.059 0.000 1.088 198 N CA 0.283 53.356 53.050 0.038 0.000 0.879 198 N CB 0.383 38.885 38.487 0.025 0.000 0.983 198 N HN 0.147 nan 8.380 nan 0.000 0.471 199 L N 2.240 123.413 121.223 -0.083 0.000 2.334 199 L HA 0.523 5.037 4.340 0.290 0.000 0.272 199 L C -1.975 174.658 176.870 -0.395 0.000 1.020 199 L CA -1.982 52.714 54.840 -0.240 0.000 0.812 199 L CB 1.552 43.537 42.059 -0.124 0.000 1.264 199 L HN -0.110 nan 8.230 nan 0.000 0.439 200 P HA 0.236 nan 4.420 nan 0.000 0.275 200 P C -2.739 174.176 177.300 -0.641 0.000 1.266 200 P CA -1.574 60.808 63.100 -1.197 0.000 0.793 200 P CB -0.331 30.068 31.700 -2.168 0.000 1.074 201 P HA -0.036 nan 4.420 nan 0.000 0.266 201 P C 0.367 177.600 177.300 -0.112 0.000 1.195 201 P CA 0.330 63.322 63.100 -0.179 0.000 0.768 201 P CB 0.269 31.919 31.700 -0.084 0.000 0.838 202 A N 2.838 125.624 122.820 -0.057 0.000 2.119 202 A HA -0.137 4.357 4.320 0.290 0.000 0.216 202 A C 1.676 179.266 177.584 0.010 0.000 1.152 202 A CA 1.326 53.361 52.037 -0.003 0.000 0.708 202 A CB -1.212 17.776 19.000 -0.019 0.000 0.805 202 A HN 0.642 nan 8.150 nan 0.000 0.460 203 D N -0.082 120.318 120.400 -0.001 0.000 2.309 203 D HA -0.181 4.633 4.640 0.290 0.000 0.212 203 D C 1.180 177.490 176.300 0.016 0.000 0.968 203 D CA 1.381 55.383 54.000 0.003 0.000 0.882 203 D CB -0.266 40.534 40.800 -0.000 0.000 0.918 203 D HN 0.570 nan 8.370 nan 0.000 0.503 204 E N -0.690 119.536 120.200 0.044 0.000 2.437 204 E HA 0.210 4.734 4.350 0.290 0.000 0.189 204 E C 1.174 177.803 176.600 0.049 0.000 1.054 204 E CA 0.184 56.629 56.400 0.075 0.000 0.874 204 E CB 0.350 30.139 29.700 0.148 0.000 1.011 204 E HN 0.491 nan 8.360 nan 0.000 0.474 205 G N 0.885 109.694 108.800 0.015 0.000 2.159 205 G HA2 -0.315 3.819 3.960 0.290 0.000 0.256 205 G HA3 -0.315 3.819 3.960 0.290 0.000 0.256 205 G C -0.082 174.754 174.900 -0.105 0.000 0.977 205 G CA -0.028 45.039 45.100 -0.055 0.000 0.652 205 G HN 0.270 nan 8.290 nan 0.000 0.531 206 Y N 0.760 120.998 120.300 -0.104 0.000 2.299 206 Y HA 0.541 5.268 4.550 0.295 0.000 0.335 206 Y C 0.782 176.613 175.900 -0.114 0.000 1.287 206 Y CA 0.778 58.804 58.100 -0.123 0.000 1.424 206 Y CB 1.387 39.734 38.460 -0.190 0.000 1.326 206 Y HN 0.773 nan 8.280 nan 0.000 0.567 207 A N 1.022 123.871 122.820 0.048 0.000 2.605 207 A HA 0.504 4.998 4.320 0.290 0.000 0.294 207 A C -1.626 175.954 177.584 -0.008 0.000 1.062 207 A CA -0.826 51.208 52.037 -0.005 0.000 0.682 207 A CB 0.968 19.977 19.000 0.015 0.000 1.278 207 A HN 0.727 nan 8.150 nan 0.000 0.410 208 H N -0.321 118.780 119.070 0.052 0.000 2.517 208 H HA 0.767 5.495 4.556 0.287 0.000 0.346 208 H C 0.698 176.018 175.328 -0.014 0.000 1.222 208 H CA 0.660 56.729 56.048 0.035 0.000 1.314 208 H CB 1.894 31.654 29.762 -0.004 0.000 1.609 208 H HN 1.072 nan 8.280 nan 0.000 0.571 209 G N -1.503 107.375 108.800 0.131 0.000 3.135 209 G HA2 0.490 4.624 3.960 0.290 0.000 0.278 209 G HA3 0.490 4.624 3.960 0.290 0.000 0.278 209 G C -0.138 174.517 174.900 -0.409 0.000 1.302 209 G CA -0.106 44.963 45.100 -0.052 0.000 0.880 209 G HN 0.856 nan 8.290 nan 0.000 0.574 210 G N -1.994 106.386 108.800 -0.699 0.000 2.740 210 G HA2 0.265 4.399 3.960 0.290 0.000 0.250 210 G HA3 0.265 4.399 3.960 0.290 0.000 0.250 210 G C 0.136 174.628 174.900 -0.678 0.000 1.358 210 G CA 0.554 44.855 45.100 -1.331 0.000 0.897 210 G HN 2.069 nan 8.290 nan 0.000 0.567 211 V N -2.663 116.900 119.914 -0.585 0.000 2.370 211 V HA 0.778 5.072 4.120 0.290 0.000 0.283 211 V C 0.337 176.217 176.094 -0.357 0.000 1.023 211 V CA -0.192 61.870 62.300 -0.397 0.000 0.857 211 V CB 1.606 33.218 31.823 -0.351 0.000 0.985 211 V HN 1.053 nan 8.190 nan 0.000 0.443 212 E N 3.920 123.924 120.200 -0.328 0.000 2.324 212 E HA 0.258 4.782 4.350 0.290 0.000 0.271 212 E C -1.594 174.849 176.600 -0.262 0.000 1.028 212 E CA -0.405 55.871 56.400 -0.206 0.000 0.890 212 E CB 0.593 30.190 29.700 -0.171 0.000 1.004 212 E HN 0.804 nan 8.360 nan 0.000 0.431 213 Y N 4.197 124.596 120.300 0.165 0.000 2.356 213 Y HA 0.216 4.938 4.550 0.286 0.000 0.334 213 Y C -0.729 175.414 175.900 0.405 0.000 0.958 213 Y CA -0.782 57.493 58.100 0.291 0.000 1.196 213 Y CB 0.731 39.384 38.460 0.321 0.000 1.137 213 Y HN 0.564 nan 8.280 nan 0.000 0.485 214 W N 4.410 125.873 121.300 0.271 0.000 2.335 214 W HA 0.508 5.336 4.660 0.280 0.000 0.307 214 W C -0.294 176.404 176.519 0.298 0.000 1.117 214 W CA -1.043 56.440 57.345 0.229 0.000 1.228 214 W CB 1.522 31.047 29.460 0.108 0.000 1.240 214 W HN 0.322 nan 8.180 nan 0.000 0.468 215 S N 5.092 120.803 115.700 0.019 0.000 2.462 215 S HA 0.752 5.396 4.470 0.290 0.000 0.294 215 S C -0.939 173.423 174.600 -0.397 0.000 1.144 215 S CA -0.494 57.642 58.200 -0.107 0.000 1.088 215 S CB 0.480 63.584 63.200 -0.159 0.000 1.009 215 S HN 0.244 nan 8.310 nan 0.000 0.484 216 V N 3.835 123.562 119.914 -0.312 0.000 3.019 216 V HA 0.532 4.826 4.120 0.290 0.000 0.317 216 V C -0.591 175.438 176.094 -0.109 0.000 1.094 216 V CA -1.056 61.027 62.300 -0.362 0.000 1.000 216 V CB 2.104 33.677 31.823 -0.417 0.000 1.060 216 V HN 0.839 nan 8.190 nan 0.000 0.443 217 D N 1.784 122.123 120.400 -0.102 0.000 2.198 217 D HA 0.471 5.285 4.640 0.290 0.000 0.245 217 D C -2.378 173.857 176.300 -0.108 0.000 1.079 217 D CA -0.936 53.021 54.000 -0.072 0.000 0.854 217 D CB 1.499 42.276 40.800 -0.039 0.000 1.148 217 D HN 0.349 nan 8.370 nan 0.000 0.456 218 P HA 0.066 nan 4.420 nan 0.000 0.272 218 P C 0.656 177.850 177.300 -0.176 0.000 1.223 218 P CA -0.237 62.690 63.100 -0.289 0.000 0.784 218 P CB 0.637 32.162 31.700 -0.292 0.000 0.923 219 Y N 0.392 120.689 120.300 -0.004 0.000 1.681 219 Y HA -0.306 4.416 4.550 0.287 0.000 0.166 219 Y C 1.687 177.609 175.900 0.038 0.000 0.885 219 Y CA 1.269 59.394 58.100 0.041 0.000 0.810 219 Y CB -1.365 37.213 38.460 0.197 0.000 0.765 219 Y HN 0.517 nan 8.280 nan 0.000 0.630 220 S N -1.025 114.773 115.700 0.165 0.000 3.568 220 S HA -0.207 4.437 4.470 0.290 0.000 0.835 220 S C 0.445 174.688 174.600 -0.595 0.000 1.288 220 S CA -0.087 57.932 58.200 -0.302 0.000 0.971 220 S CB -0.764 62.336 63.200 -0.167 0.000 0.503 220 S HN 1.006 nan 8.310 nan 0.000 0.380 221 A N 2.427 124.741 122.820 -0.843 0.000 2.030 221 A HA 0.144 4.638 4.320 0.290 0.000 0.215 221 A C 1.973 179.471 177.584 -0.144 0.000 1.164 221 A CA 1.280 53.054 52.037 -0.438 0.000 0.697 221 A CB -0.417 18.388 19.000 -0.325 0.000 0.827 221 A HN 0.860 nan 8.150 nan 0.000 0.457 222 Q N -0.018 119.678 119.800 -0.172 0.000 2.311 222 Q HA -0.036 4.478 4.340 0.290 0.000 0.203 222 Q C -0.040 175.888 176.000 -0.121 0.000 0.954 222 Q CA 0.751 56.481 55.803 -0.122 0.000 0.885 222 Q CB 0.053 28.726 28.738 -0.110 0.000 0.963 222 Q HN 0.514 nan 8.270 nan 0.000 0.471 223 N N 0.873 119.523 118.700 -0.082 0.000 2.546 223 N HA 0.121 5.035 4.740 0.290 0.000 0.286 223 N C -1.336 174.226 175.510 0.087 0.000 1.259 223 N CA 0.178 53.218 53.050 -0.017 0.000 0.939 223 N CB 1.329 39.810 38.487 -0.010 0.000 1.243 223 N HN -0.061 nan 8.380 nan 0.000 0.511 224 T N 0.711 115.324 114.554 0.097 0.000 2.890 224 T HA 0.405 4.929 4.350 0.290 0.000 0.295 224 T C -0.536 174.318 174.700 0.256 0.000 0.993 224 T CA -0.367 61.907 62.100 0.289 0.000 0.979 224 T CB 0.739 69.850 68.868 0.405 0.000 0.967 224 T HN -0.073 nan 8.240 nan 0.000 0.441 225 F N 1.926 122.027 119.950 0.252 0.000 2.385 225 F HA 0.489 5.190 4.527 0.289 0.000 0.336 225 F C 0.497 176.395 175.800 0.162 0.000 1.100 225 F CA -1.042 57.099 58.000 0.236 0.000 1.116 225 F CB 1.062 40.269 39.000 0.345 0.000 1.166 225 F HN 0.149 nan 8.300 nan 0.000 0.511 226 V N 3.297 123.327 119.914 0.193 0.000 2.320 226 V HA 0.180 4.474 4.120 0.290 0.000 0.265 226 V C -0.519 175.546 176.094 -0.047 0.000 1.048 226 V CA -0.599 61.656 62.300 -0.075 0.000 0.865 226 V CB 0.204 31.987 31.823 -0.067 0.000 1.043 226 V HN 0.797 nan 8.190 nan 0.000 0.474 227 c N 4.829 123.362 118.600 -0.112 0.000 2.295 227 c HA 0.846 5.590 4.570 0.290 0.000 0.331 227 c C 0.845 174.833 174.090 -0.171 0.000 1.280 227 c CA -0.414 55.855 56.329 -0.101 0.000 1.746 227 c CB 0.495 42.936 42.510 -0.116 0.000 2.328 227 c HN 0.963 nan 8.230 nan 0.000 0.521 228 T N -0.114 114.361 114.554 -0.131 0.000 2.696 228 T HA 0.910 5.434 4.350 0.290 0.000 0.291 228 T C 0.071 174.710 174.700 -0.102 0.000 1.095 228 T CA 0.283 62.302 62.100 -0.135 0.000 1.026 228 T CB 1.088 69.879 68.868 -0.128 0.000 1.390 228 T HN 2.123 nan 8.240 nan 0.000 0.513 229 G N 0.336 109.080 108.800 -0.093 0.000 2.782 229 G HA2 0.073 4.207 3.960 0.290 0.000 0.228 229 G HA3 0.073 4.207 3.960 0.290 0.000 0.228 229 G C -1.533 173.325 174.900 -0.070 0.000 1.372 229 G CA -0.139 44.918 45.100 -0.071 0.000 0.862 229 G HN 1.045 nan 8.290 nan 0.000 0.547 230 D N 1.677 122.044 120.400 -0.055 0.000 2.469 230 D HA 0.558 5.372 4.640 0.290 0.000 0.251 230 D C 0.286 176.559 176.300 -0.045 0.000 1.173 230 D CA 0.241 54.212 54.000 -0.048 0.000 0.882 230 D CB 1.027 41.805 40.800 -0.037 0.000 1.129 230 D HN 0.823 nan 8.370 nan 0.000 0.549 231 E N -0.823 119.344 120.200 -0.054 0.000 2.368 231 E HA 0.290 4.814 4.350 0.290 0.000 0.267 231 E C -1.433 175.125 176.600 -0.071 0.000 1.216 231 E CA -0.991 55.376 56.400 -0.054 0.000 0.891 231 E CB 0.507 30.176 29.700 -0.052 0.000 1.524 231 E HN 0.011 nan 8.360 nan 0.000 0.445 232 V N 1.556 121.425 119.914 -0.074 0.000 2.461 232 V HA 0.341 4.635 4.120 0.290 0.000 0.275 232 V C -0.062 175.952 176.094 -0.133 0.000 1.047 232 V CA 0.581 62.824 62.300 -0.096 0.000 0.955 232 V CB 0.055 31.831 31.823 -0.078 0.000 0.988 232 V HN 0.709 nan 8.190 nan 0.000 0.471 233 Q N 3.065 122.749 119.800 -0.194 0.000 2.907 233 Q HA 0.469 4.983 4.340 0.290 0.000 0.310 233 Q C -0.065 175.654 176.000 -0.468 0.000 0.861 233 Q CA -0.739 54.898 55.803 -0.276 0.000 0.769 233 Q CB 0.841 29.445 28.738 -0.222 0.000 1.465 233 Q HN 0.560 nan 8.270 nan 0.000 0.449 234 c N -1.083 117.075 118.600 -0.738 0.000 0.168 234 c HA -0.373 4.371 4.570 0.290 0.000 0.017 234 c C 2.364 175.577 174.090 -1.462 0.000 0.171 234 c CA 0.665 56.077 56.329 -1.527 0.000 0.499 234 c CB -1.863 39.990 42.510 -1.095 0.000 3.212 234 c HN 1.182 nan 8.230 nan 0.000 1.118 235 C N 1.788 120.244 119.300 -1.406 0.000 2.401 235 C HA -0.158 4.476 4.460 0.290 0.000 0.276 235 C C 2.665 177.504 174.990 -0.251 0.000 1.233 235 C CA 2.490 61.208 59.018 -0.500 0.000 1.753 235 C CB -2.082 25.586 27.740 -0.120 0.000 2.029 235 C HN 0.947 nan 8.230 nan 0.000 0.478 236 E N 0.342 120.391 120.200 -0.252 0.000 2.153 236 E HA -0.121 4.403 4.350 0.290 0.000 0.194 236 E C 2.015 178.531 176.600 -0.139 0.000 0.988 236 E CA 1.400 57.720 56.400 -0.133 0.000 0.811 236 E CB -0.287 29.353 29.700 -0.100 0.000 0.746 236 E HN 0.687 nan 8.360 nan 0.000 0.466 237 A N 0.450 123.138 122.820 -0.222 0.000 2.119 237 A HA -0.113 4.381 4.320 0.290 0.000 0.217 237 A C 1.914 179.430 177.584 -0.114 0.000 1.153 237 A CA 0.889 52.820 52.037 -0.176 0.000 0.692 237 A CB -0.154 18.704 19.000 -0.237 0.000 0.799 237 A HN 0.254 nan 8.150 nan 0.000 0.458 238 Q N -1.110 118.634 119.800 -0.094 0.000 2.389 238 Q HA 0.109 4.623 4.340 0.290 0.000 0.204 238 Q C 1.250 177.247 176.000 -0.005 0.000 0.944 238 Q CA 0.710 56.505 55.803 -0.013 0.000 0.908 238 Q CB -0.581 28.195 28.738 0.062 0.000 1.002 238 Q HN 0.906 nan 8.270 nan 0.000 0.493 239 G N 1.541 110.331 108.800 -0.017 0.000 2.323 239 G HA2 -0.236 3.898 3.960 0.290 0.000 0.292 239 G HA3 -0.236 3.898 3.960 0.290 0.000 0.292 239 G C 0.508 175.416 174.900 0.012 0.000 1.040 239 G CA 0.161 45.258 45.100 -0.005 0.000 0.942 239 G HN 0.521 nan 8.290 nan 0.000 0.506 240 G N -1.221 107.595 108.800 0.026 0.000 2.554 240 G HA2 0.422 4.556 3.960 0.290 0.000 0.238 240 G HA3 0.422 4.556 3.960 0.290 0.000 0.238 240 G C 0.762 175.681 174.900 0.031 0.000 1.259 240 G CA 0.872 45.993 45.100 0.036 0.000 0.843 240 G HN 0.591 nan 8.290 nan 0.000 0.582 241 Q N 0.612 120.430 119.800 0.030 0.000 1.879 241 Q HA 0.365 4.879 4.340 0.290 0.000 0.214 241 Q C 0.965 176.981 176.000 0.025 0.000 0.973 241 Q CA 1.616 57.434 55.803 0.026 0.000 0.856 241 Q CB -0.500 28.253 28.738 0.025 0.000 0.907 241 Q HN 0.966 nan 8.270 nan 0.000 0.436 242 G N -1.926 106.888 108.800 0.024 0.000 2.702 242 G HA2 0.456 4.590 3.960 0.290 0.000 0.296 242 G HA3 0.456 4.590 3.960 0.290 0.000 0.296 242 G C -1.319 173.582 174.900 0.001 0.000 1.463 242 G CA -0.292 44.812 45.100 0.005 0.000 0.890 242 G HN 0.524 nan 8.290 nan 0.000 0.534 243 V N 0.822 120.698 119.914 -0.064 0.000 5.849 243 V HA -0.246 4.048 4.120 0.290 0.000 0.215 243 V C 0.567 176.710 176.094 0.083 0.000 0.710 243 V CA 1.520 63.810 62.300 -0.017 0.000 0.745 243 V CB -1.981 29.860 31.823 0.030 0.000 0.802 243 V HN 1.126 nan 8.190 nan 0.000 0.412 244 N N 0.798 119.583 118.700 0.141 0.000 2.509 244 N HA 0.499 5.413 4.740 0.290 0.000 0.280 244 N C 0.232 175.857 175.510 0.191 0.000 1.306 244 N CA -0.765 52.367 53.050 0.138 0.000 0.782 244 N CB 1.741 40.288 38.487 0.100 0.000 1.493 244 N HN 0.081 nan 8.380 nan 0.000 0.498 245 D N 0.591 121.077 120.400 0.143 0.000 2.203 245 D HA -0.203 4.611 4.640 0.290 0.000 0.199 245 D C 1.910 178.324 176.300 0.191 0.000 0.997 245 D CA 1.692 55.780 54.000 0.146 0.000 0.863 245 D CB -0.538 40.325 40.800 0.104 0.000 0.928 245 D HN 0.679 nan 8.370 nan 0.000 0.458 246 A N 0.044 122.970 122.820 0.177 0.000 1.972 246 A HA -0.235 4.259 4.320 0.290 0.000 0.219 246 A C 2.009 179.833 177.584 0.400 0.000 1.169 246 A CA 1.953 54.110 52.037 0.200 0.000 0.635 246 A CB -0.714 18.244 19.000 -0.070 0.000 0.810 246 A HN 0.353 nan 8.150 nan 0.000 0.446 247 H N 0.602 119.850 119.070 0.297 0.000 2.276 247 H HA -0.118 4.545 4.556 0.178 0.000 0.301 247 H C 2.473 178.131 175.328 0.551 0.000 1.073 247 H CA 3.038 59.354 56.048 0.446 0.000 1.311 247 H CB -0.520 29.430 29.762 0.313 0.000 1.379 247 H HN 0.480 nan 8.280 nan 0.000 0.494 248 T N -2.228 112.504 114.554 0.297 0.000 2.803 248 T HA -0.078 4.446 4.350 0.290 0.000 0.269 248 T C 0.732 175.438 174.700 0.009 0.000 1.052 248 T CA 1.258 63.415 62.100 0.095 0.000 1.136 248 T CB -0.630 68.299 68.868 0.101 0.000 0.864 248 T HN 0.290 nan 8.240 nan 0.000 0.467 249 T N 1.548 116.149 114.554 0.077 0.000 2.771 249 T HA 0.546 5.070 4.350 0.290 0.000 0.281 249 T C -1.590 172.992 174.700 -0.197 0.000 0.982 249 T CA -0.489 61.590 62.100 -0.035 0.000 0.978 249 T CB 0.849 69.703 68.868 -0.022 0.000 0.930 249 T HN 0.238 nan 8.240 nan 0.000 0.447 250 Y N 1.528 121.632 120.300 -0.326 0.000 2.338 250 Y HA 0.434 5.128 4.550 0.240 0.000 0.333 250 Y C 0.050 175.704 175.900 -0.410 0.000 0.968 250 Y CA -1.771 56.079 58.100 -0.418 0.000 1.123 250 Y CB 0.916 39.293 38.460 -0.138 0.000 1.165 250 Y HN 0.743 nan 8.280 nan 0.000 0.452 251 F N 1.860 121.388 119.950 -0.703 0.000 3.091 251 F HA -0.232 4.472 4.527 0.296 0.000 0.288 251 F C 1.385 176.405 175.800 -1.301 0.000 0.907 251 F CA 1.202 58.616 58.000 -0.977 0.000 1.028 251 F CB -1.429 37.269 39.000 -0.504 0.000 1.022 251 F HN 0.868 nan 8.300 nan 0.000 0.665 252 G N -0.120 107.998 108.800 -1.138 0.000 2.160 252 G HA2 -0.296 3.838 3.960 0.290 0.000 0.251 252 G HA3 -0.296 3.838 3.960 0.290 0.000 0.251 252 G C -0.018 174.816 174.900 -0.111 0.000 1.008 252 G CA 0.234 45.095 45.100 -0.399 0.000 0.724 252 G HN 0.471 nan 8.290 nan 0.000 0.514 253 M N 1.280 120.797 119.600 -0.138 0.000 2.142 253 M HA 0.320 4.974 4.480 0.290 0.000 0.299 253 M C -0.006 176.272 176.300 -0.036 0.000 0.960 253 M CA -0.442 54.853 55.300 -0.008 0.000 0.920 253 M CB 1.995 34.497 32.600 -0.164 0.000 1.541 253 M HN 0.064 nan 8.290 nan 0.000 0.429 254 T N 0.872 115.458 114.554 0.054 0.000 2.910 254 T HA 0.164 4.688 4.350 0.290 0.000 0.293 254 T C 1.193 175.824 174.700 -0.116 0.000 1.015 254 T CA -0.377 61.700 62.100 -0.038 0.000 1.094 254 T CB 1.384 70.247 68.868 -0.009 0.000 0.968 254 T HN 0.650 nan 8.240 nan 0.000 0.521 255 S N 2.383 117.850 115.700 -0.389 0.000 2.355 255 S HA -0.069 4.575 4.470 0.290 0.000 0.222 255 S C 2.519 176.828 174.600 -0.486 0.000 1.031 255 S CA 1.165 58.857 58.200 -0.846 0.000 0.993 255 S CB -0.902 61.406 63.200 -1.486 0.000 0.859 255 S HN 0.950 nan 8.310 nan 0.000 0.453 256 G N 1.885 110.537 108.800 -0.247 0.000 2.830 256 G HA2 -0.018 4.116 3.960 0.290 0.000 0.230 256 G HA3 -0.018 4.116 3.960 0.290 0.000 0.230 256 G C 0.300 175.199 174.900 -0.002 0.000 1.172 256 G CA 1.388 46.450 45.100 -0.063 0.000 0.764 256 G HN 1.167 nan 8.290 nan 0.000 0.640 257 A N -4.197 118.616 122.820 -0.012 0.000 2.519 257 A HA 0.423 4.917 4.320 0.290 0.000 0.298 257 A C 0.210 177.585 177.584 -0.347 0.000 0.963 257 A CA -0.494 51.507 52.037 -0.059 0.000 0.624 257 A CB -0.513 18.450 19.000 -0.060 0.000 1.356 257 A HN 1.479 nan 8.150 nan 0.000 0.441 258 c N 1.147 119.269 118.600 -0.796 0.000 2.006 258 c HA 0.323 5.067 4.570 0.290 0.000 0.402 258 c C 1.718 175.247 174.090 -0.935 0.000 1.489 258 c CA 1.271 56.704 56.329 -1.494 0.000 1.533 258 c CB -1.656 40.304 42.510 -0.916 0.000 2.688 258 c HN 2.150 nan 8.230 nan 0.000 0.551 259 T N -2.874 111.082 114.554 -0.998 0.000 4.092 259 T HA 0.120 4.644 4.350 0.290 0.000 0.304 259 T C -0.481 174.100 174.700 -0.200 0.000 0.902 259 T CA 0.077 61.949 62.100 -0.380 0.000 0.772 259 T CB -0.913 67.870 68.868 -0.142 0.000 1.138 259 T HN 1.125 nan 8.240 nan 0.000 0.781 260 W N 0.000 121.259 121.300 -0.069 0.000 2.388 260 W HA 0.000 4.824 4.660 0.274 0.000 0.303 260 W CA 0.000 57.301 57.345 -0.074 0.000 1.226 260 W CB 0.000 29.399 29.460 -0.102 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535