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 2h5r_1_A DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK VRMEGSVNGH EFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FAWDILTPNF XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLR GTMFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEIKMRL KLKDGGHYDA EVKTTYKAKK PVQLPGAYIV GIKLDITSHN DATA SEQUENCE EDYTIVELYE RAEGRHSTGG MDELY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.614 177.584 0.050 0.000 1.274 6 A CA 0.000 52.067 52.037 0.049 0.000 0.836 6 A CB 0.000 19.028 19.000 0.046 0.000 0.831 7 I N 1.975 122.586 120.570 0.068 0.000 2.429 7 I HA 0.067 4.235 4.170 -0.002 0.000 0.247 7 I C 0.386 176.508 176.117 0.009 0.000 1.099 7 I CA 0.989 62.319 61.300 0.049 0.000 1.422 7 I CB -0.123 37.937 38.000 0.099 0.000 1.112 7 I HN 0.488 nan 8.210 nan 0.000 0.430 8 I N 3.429 124.038 120.570 0.064 0.000 2.301 8 I HA 0.161 4.330 4.170 -0.002 0.000 0.292 8 I C 0.399 176.613 176.117 0.162 0.000 1.046 8 I CA -0.381 60.931 61.300 0.019 0.000 1.282 8 I CB 0.528 38.532 38.000 0.007 0.000 1.409 8 I HN 0.002 nan 8.210 nan 0.000 0.484 9 K N 5.581 126.022 120.400 0.069 0.000 2.102 9 K HA 0.262 4.581 4.320 -0.002 0.000 0.244 9 K C 0.987 177.752 176.600 0.275 0.000 1.021 9 K CA -0.532 55.844 56.287 0.149 0.000 0.913 9 K CB 1.145 33.687 32.500 0.070 0.000 1.062 9 K HN 0.406 nan 8.250 nan 0.000 0.485 10 E N 0.033 120.399 120.200 0.276 0.000 2.268 10 E HA -0.105 4.244 4.350 -0.002 0.000 0.195 10 E C -0.226 176.579 176.600 0.341 0.000 0.995 10 E CA 0.855 57.460 56.400 0.341 0.000 0.836 10 E CB 0.057 29.884 29.700 0.212 0.000 0.763 10 E HN 0.304 nan 8.360 nan 0.000 0.491 11 F N 0.830 120.860 119.950 0.132 0.000 2.518 11 F HA 0.394 4.920 4.527 -0.002 0.000 0.323 11 F C -0.971 174.888 175.800 0.099 0.000 1.129 11 F CA -0.841 57.237 58.000 0.130 0.000 0.920 11 F CB 1.047 40.102 39.000 0.092 0.000 1.160 11 F HN -0.316 nan 8.300 nan 0.000 0.440 12 M N 5.996 125.291 119.600 -0.508 0.000 2.501 12 M HA 0.481 4.960 4.480 -0.002 0.000 0.293 12 M C -0.815 175.282 176.300 -0.337 0.000 1.192 12 M CA -0.506 54.577 55.300 -0.361 0.000 0.886 12 M CB 3.001 35.476 32.600 -0.208 0.000 1.710 12 M HN 0.646 nan 8.290 nan 0.000 0.457 13 R N 1.228 121.584 120.500 -0.239 0.000 2.758 13 R HA 0.890 5.229 4.340 -0.002 0.000 0.265 13 R C -1.128 175.233 176.300 0.101 0.000 1.016 13 R CA -0.535 55.484 56.100 -0.134 0.000 1.040 13 R CB 1.973 32.184 30.300 -0.147 0.000 1.152 13 R HN 0.621 nan 8.270 nan 0.000 0.503 14 F N -1.832 118.113 119.950 -0.009 0.000 2.626 14 F HA 0.621 5.146 4.527 -0.002 0.000 0.311 14 F C -1.249 174.488 175.800 -0.105 0.000 1.088 14 F CA -1.268 56.676 58.000 -0.093 0.000 0.949 14 F CB 1.516 40.347 39.000 -0.280 0.000 1.322 14 F HN 0.108 nan 8.300 nan 0.000 0.461 15 K N 1.925 122.401 120.400 0.127 0.000 2.324 15 K HA 0.731 5.050 4.320 -0.002 0.000 0.253 15 K C -1.754 174.994 176.600 0.246 0.000 0.932 15 K CA -1.149 55.213 56.287 0.124 0.000 0.799 15 K CB 2.724 35.266 32.500 0.069 0.000 1.154 15 K HN 0.677 nan 8.250 nan 0.000 0.425 16 V N 2.896 123.016 119.914 0.343 0.000 2.876 16 V HA 0.591 4.709 4.120 -0.002 0.000 0.312 16 V C -1.551 174.761 176.094 0.364 0.000 1.085 16 V CA -0.772 61.794 62.300 0.443 0.000 0.945 16 V CB 1.976 34.240 31.823 0.734 0.000 1.017 16 V HN 0.789 nan 8.190 nan 0.000 0.428 17 R N 5.572 126.261 120.500 0.316 0.000 2.513 17 R HA 0.677 5.016 4.340 -0.002 0.000 0.301 17 R C -1.226 175.215 176.300 0.235 0.000 0.968 17 R CA -0.633 55.620 56.100 0.254 0.000 0.872 17 R CB 1.831 32.223 30.300 0.154 0.000 1.177 17 R HN 0.882 nan 8.270 nan 0.000 0.444 18 M N 3.592 123.357 119.600 0.275 0.000 2.326 18 M HA 0.398 4.877 4.480 -0.002 0.000 0.306 18 M C -1.455 174.883 176.300 0.063 0.000 1.054 18 M CA -0.396 55.002 55.300 0.164 0.000 0.922 18 M CB 1.979 34.744 32.600 0.275 0.000 1.632 18 M HN 0.593 nan 8.290 nan 0.000 0.436 19 E N 3.028 123.177 120.200 -0.086 0.000 2.171 19 E HA 0.773 5.122 4.350 -0.002 0.000 0.271 19 E C -0.473 175.891 176.600 -0.394 0.000 0.916 19 E CA -0.782 55.484 56.400 -0.223 0.000 0.774 19 E CB 2.308 31.914 29.700 -0.157 0.000 1.128 19 E HN 0.913 nan 8.360 nan 0.000 0.403 20 G N 0.820 109.140 108.800 -0.801 0.000 2.619 20 G HA2 0.578 4.537 3.960 -0.002 0.000 0.305 20 G HA3 0.578 4.537 3.960 -0.002 0.000 0.305 20 G C -1.326 173.084 174.900 -0.817 0.000 1.330 20 G CA -0.506 44.143 45.100 -0.752 0.000 0.789 20 G HN 0.523 nan 8.290 nan 0.000 0.487 21 S N -1.816 113.740 115.700 -0.241 0.000 2.535 21 S HA 0.689 5.158 4.470 -0.002 0.000 0.272 21 S C -1.663 173.030 174.600 0.154 0.000 1.149 21 S CA -0.652 57.587 58.200 0.066 0.000 0.888 21 S CB 1.827 65.024 63.200 -0.006 0.000 1.110 21 S HN 1.266 nan 8.310 nan 0.000 0.463 22 V N 2.969 122.961 119.914 0.129 0.000 2.525 22 V HA 0.529 4.648 4.120 -0.002 0.000 0.299 22 V C -0.187 175.903 176.094 -0.006 0.000 1.034 22 V CA -0.739 61.476 62.300 -0.142 0.000 0.863 22 V CB 1.029 32.275 31.823 -0.962 0.000 0.999 22 V HN 1.082 nan 8.190 nan 0.000 0.423 23 N N 3.875 122.616 118.700 0.068 0.000 2.708 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 23 N C 1.142 176.713 175.510 0.100 0.000 1.097 23 N CA 2.004 55.113 53.050 0.097 0.000 0.710 23 N CB -1.007 37.543 38.487 0.106 0.000 1.032 23 N HN 1.506 nan 8.380 nan 0.000 0.551 24 G N -1.626 107.229 108.800 0.092 0.000 2.241 24 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.244 24 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.244 24 G C -0.080 174.887 174.900 0.113 0.000 0.998 24 G CA 0.448 45.597 45.100 0.081 0.000 0.621 24 G HN 0.852 nan 8.290 nan 0.000 0.519 25 H N 1.996 121.133 119.070 0.111 0.000 2.944 25 H HA 0.576 5.131 4.556 -0.001 0.000 0.278 25 H C 0.401 175.887 175.328 0.263 0.000 1.083 25 H CA 0.051 56.207 56.048 0.180 0.000 1.479 25 H CB 0.296 30.199 29.762 0.234 0.000 1.486 25 H HN 0.451 nan 8.280 nan 0.000 0.493 26 E N 4.974 125.045 120.200 -0.215 0.000 2.331 26 E HA 0.284 4.632 4.350 -0.002 0.000 0.272 26 E C -0.851 175.740 176.600 -0.015 0.000 1.036 26 E CA -0.330 55.996 56.400 -0.124 0.000 0.864 26 E CB 0.932 30.538 29.700 -0.158 0.000 1.035 26 E HN 0.543 nan 8.360 nan 0.000 0.408 27 F N -0.588 119.369 119.950 0.012 0.000 2.741 27 F HA 0.608 5.134 4.527 -0.001 0.000 0.313 27 F C -1.026 174.820 175.800 0.076 0.000 1.153 27 F CA -1.091 56.956 58.000 0.077 0.000 0.931 27 F CB 1.494 40.617 39.000 0.204 0.000 1.335 27 F HN 0.257 nan 8.300 nan 0.000 0.460 28 E N 1.184 121.530 120.200 0.244 0.000 2.331 28 E HA 0.733 5.082 4.350 -0.002 0.000 0.275 28 E C -1.815 174.976 176.600 0.318 0.000 0.895 28 E CA -0.805 55.694 56.400 0.166 0.000 0.753 28 E CB 2.985 32.736 29.700 0.083 0.000 1.216 28 E HN 0.692 nan 8.360 nan 0.000 0.434 29 I N 2.290 123.066 120.570 0.342 0.000 2.619 29 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 29 I C -0.809 175.498 176.117 0.317 0.000 1.100 29 I CA -0.569 60.952 61.300 0.368 0.000 1.043 29 I CB 2.209 40.521 38.000 0.520 0.000 1.239 29 I HN 0.387 nan 8.210 nan 0.000 0.420 30 E N 3.432 123.775 120.200 0.238 0.000 2.222 30 E HA 0.744 5.093 4.350 -0.002 0.000 0.267 30 E C -0.516 176.174 176.600 0.151 0.000 0.884 30 E CA -0.755 55.762 56.400 0.195 0.000 0.764 30 E CB 2.841 32.624 29.700 0.138 0.000 1.169 30 E HN 0.774 nan 8.360 nan 0.000 0.413 31 G N 1.590 110.484 108.800 0.157 0.000 2.708 31 G HA2 0.525 4.484 3.960 -0.002 0.000 0.289 31 G HA3 0.525 4.484 3.960 -0.002 0.000 0.289 31 G C -1.273 173.659 174.900 0.054 0.000 1.416 31 G CA -0.574 44.575 45.100 0.082 0.000 0.829 31 G HN 0.387 nan 8.290 nan 0.000 0.480 32 E N -0.869 119.289 120.200 -0.070 0.000 2.331 32 E HA 0.608 4.957 4.350 -0.002 0.000 0.275 32 E C -0.554 175.748 176.600 -0.497 0.000 0.895 32 E CA -0.913 55.350 56.400 -0.227 0.000 0.753 32 E CB 2.710 32.320 29.700 -0.150 0.000 1.216 32 E HN 0.796 nan 8.360 nan 0.000 0.434 33 G N 1.134 109.263 108.800 -1.118 0.000 2.725 33 G HA2 0.676 4.635 3.960 -0.002 0.000 0.288 33 G HA3 0.676 4.635 3.960 -0.002 0.000 0.288 33 G C -1.280 173.076 174.900 -0.906 0.000 1.399 33 G CA -0.642 43.688 45.100 -1.283 0.000 0.859 33 G HN 0.551 nan 8.290 nan 0.000 0.479 34 E N -1.485 118.425 120.200 -0.484 0.000 2.407 34 E HA 0.708 5.057 4.350 -0.002 0.000 0.279 34 E C -0.444 176.061 176.600 -0.159 0.000 1.012 34 E CA -0.857 55.372 56.400 -0.284 0.000 0.800 34 E CB 1.820 31.436 29.700 -0.139 0.000 1.276 34 E HN 1.474 nan 8.360 nan 0.000 0.452 35 G N 0.579 109.316 108.800 -0.105 0.000 2.427 35 G HA2 0.436 4.395 3.960 -0.002 0.000 0.306 35 G HA3 0.436 4.395 3.960 -0.002 0.000 0.306 35 G C -1.609 173.475 174.900 0.307 0.000 1.280 35 G CA -1.094 44.080 45.100 0.124 0.000 0.837 35 G HN 0.371 nan 8.290 nan 0.000 0.482 36 R N 0.959 121.690 120.500 0.385 0.000 2.407 36 R HA 0.359 4.698 4.340 -0.002 0.000 0.298 36 R C -1.975 174.494 176.300 0.283 0.000 1.166 36 R CA -1.608 54.693 56.100 0.334 0.000 1.006 36 R CB 2.466 32.951 30.300 0.307 0.000 1.145 36 R HN 0.204 nan 8.270 nan 0.000 0.538 37 P HA -0.202 nan 4.420 nan 0.000 0.216 37 P C 0.290 177.448 177.300 -0.236 0.000 1.153 37 P CA 1.477 64.446 63.100 -0.218 0.000 0.858 37 P CB 0.126 31.473 31.700 -0.589 0.000 0.789 38 Y N -0.711 119.638 120.300 0.082 0.000 2.544 38 Y HA 0.033 4.582 4.550 -0.002 0.000 0.286 38 Y C 2.003 177.957 175.900 0.090 0.000 1.141 38 Y CA 0.607 58.755 58.100 0.080 0.000 1.299 38 Y CB -0.583 37.916 38.460 0.065 0.000 1.030 38 Y HN 0.092 nan 8.280 nan 0.000 0.543 39 E N -0.868 119.466 120.200 0.222 0.000 2.460 39 E HA 0.170 4.519 4.350 -0.002 0.000 0.200 39 E C 1.349 178.028 176.600 0.132 0.000 1.011 39 E CA 0.426 56.931 56.400 0.175 0.000 0.912 39 E CB 0.383 30.195 29.700 0.186 0.000 0.953 39 E HN 0.393 nan 8.360 nan 0.000 0.494 40 G N 2.726 111.601 108.800 0.125 0.000 2.225 40 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.264 40 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.264 40 G C 0.183 175.117 174.900 0.055 0.000 1.060 40 G CA 0.703 45.853 45.100 0.084 0.000 0.833 40 G HN 0.306 nan 8.290 nan 0.000 0.498 41 T N -2.789 111.816 114.554 0.085 0.000 2.893 41 T HA 0.803 5.151 4.350 -0.002 0.000 0.293 41 T C -0.696 173.969 174.700 -0.058 0.000 1.027 41 T CA 0.118 62.204 62.100 -0.024 0.000 0.988 41 T CB 2.619 71.561 68.868 0.124 0.000 1.043 41 T HN 1.463 nan 8.240 nan 0.000 0.461 42 Q N 0.281 119.908 119.800 -0.289 0.000 2.633 42 Q HA 0.701 5.039 4.340 -0.002 0.000 0.289 42 Q C -1.492 174.378 176.000 -0.216 0.000 0.940 42 Q CA -1.216 54.446 55.803 -0.234 0.000 0.785 42 Q CB 1.603 30.077 28.738 -0.440 0.000 1.467 42 Q HN 0.863 nan 8.270 nan 0.000 0.401 43 T N -1.937 112.577 114.554 -0.068 0.000 2.883 43 T HA 0.960 5.309 4.350 -0.002 0.000 0.296 43 T C -0.891 173.794 174.700 -0.025 0.000 1.117 43 T CA -0.334 61.775 62.100 0.016 0.000 1.006 43 T CB 1.920 70.846 68.868 0.097 0.000 1.191 43 T HN 1.132 nan 8.240 nan 0.000 0.508 44 A N 0.991 123.813 122.820 0.004 0.000 2.574 44 A HA 0.795 5.114 4.320 -0.002 0.000 0.297 44 A C -1.130 176.416 177.584 -0.065 0.000 1.062 44 A CA -0.991 51.017 52.037 -0.047 0.000 0.686 44 A CB 1.791 20.881 19.000 0.150 0.000 1.285 44 A HN 0.994 nan 8.150 nan 0.000 0.403 45 K N 2.270 122.608 120.400 -0.103 0.000 2.450 45 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 45 K C -1.748 174.794 176.600 -0.097 0.000 0.953 45 K CA -0.414 55.813 56.287 -0.099 0.000 0.844 45 K CB 0.755 33.206 32.500 -0.081 0.000 1.103 45 K HN 0.658 nan 8.250 nan 0.000 0.429 46 L N 3.986 125.130 121.223 -0.131 0.000 2.329 46 L HA 0.546 4.885 4.340 -0.002 0.000 0.279 46 L C -0.419 176.466 176.870 0.026 0.000 1.014 46 L CA -0.924 53.866 54.840 -0.083 0.000 0.814 46 L CB 1.774 43.716 42.059 -0.195 0.000 1.257 46 L HN 0.438 nan 8.230 nan 0.000 0.424 47 K N 2.338 122.805 120.400 0.112 0.000 2.345 47 K HA 0.512 4.831 4.320 -0.002 0.000 0.255 47 K C -1.067 175.674 176.600 0.234 0.000 0.934 47 K CA -0.885 55.495 56.287 0.154 0.000 0.801 47 K CB 2.901 35.461 32.500 0.099 0.000 1.137 47 K HN 0.235 nan 8.250 nan 0.000 0.424 48 V N 2.973 123.049 119.914 0.271 0.000 2.470 48 V HA -0.016 4.103 4.120 -0.002 0.000 0.276 48 V C 1.332 177.537 176.094 0.184 0.000 1.040 48 V CA 0.395 62.842 62.300 0.246 0.000 1.008 48 V CB 0.739 32.688 31.823 0.210 0.000 0.990 48 V HN 1.009 nan 8.190 nan 0.000 0.477 49 T N 1.314 115.976 114.554 0.179 0.000 3.001 49 T HA 0.311 4.660 4.350 -0.002 0.000 0.251 49 T C 0.369 175.141 174.700 0.120 0.000 1.040 49 T CA -0.068 62.112 62.100 0.132 0.000 0.985 49 T CB 0.268 69.207 68.868 0.118 0.000 1.011 49 T HN 0.559 nan 8.240 nan 0.000 0.509 50 K N 0.015 120.505 120.400 0.149 0.000 2.546 50 K HA 0.522 4.841 4.320 -0.002 0.000 0.264 50 K C 0.201 176.912 176.600 0.185 0.000 0.937 50 K CA -0.575 55.788 56.287 0.128 0.000 0.833 50 K CB 1.953 34.505 32.500 0.086 0.000 1.378 50 K HN 0.098 nan 8.250 nan 0.000 0.432 51 G N 0.743 109.638 108.800 0.159 0.000 2.148 51 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.254 51 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.254 51 G C 0.326 175.431 174.900 0.342 0.000 0.981 51 G CA 0.081 45.329 45.100 0.246 0.000 0.670 51 G HN 0.847 nan 8.290 nan 0.000 0.528 52 G N -0.008 108.903 108.800 0.185 0.000 2.451 52 G HA2 0.708 4.667 3.960 -0.002 0.000 0.303 52 G HA3 0.708 4.667 3.960 -0.002 0.000 0.303 52 G C -1.451 173.495 174.900 0.078 0.000 1.166 52 G CA -0.589 44.571 45.100 0.100 0.000 0.884 52 G HN 0.282 nan 8.290 nan 0.000 0.514 53 P HA 0.321 nan 4.420 nan 0.000 0.277 53 P C -0.160 177.015 177.300 -0.208 0.000 1.240 53 P CA -0.543 62.530 63.100 -0.045 0.000 0.798 53 P CB 1.153 32.834 31.700 -0.031 0.000 0.979 54 L N 3.588 124.577 121.223 -0.391 0.000 2.416 54 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 54 L C -1.367 175.024 176.870 -0.799 0.000 1.161 54 L CA -1.391 52.949 54.840 -0.835 0.000 0.845 54 L CB 0.073 41.238 42.059 -1.490 0.000 1.119 54 L HN 0.286 nan 8.230 nan 0.000 0.464 55 P HA 0.108 nan 4.420 nan 0.000 0.256 55 P C -0.760 176.344 177.300 -0.327 0.000 1.384 55 P CA 0.236 63.057 63.100 -0.465 0.000 0.879 55 P CB -0.173 31.305 31.700 -0.370 0.000 1.403 56 F N -2.701 117.016 119.950 -0.389 0.000 2.715 56 F HA 0.808 5.333 4.527 -0.002 0.000 0.318 56 F C -0.714 174.858 175.800 -0.380 0.000 1.141 56 F CA -2.429 55.342 58.000 -0.383 0.000 0.950 56 F CB 0.340 39.090 39.000 -0.417 0.000 1.374 56 F HN -0.242 nan 8.300 nan 0.000 0.477 57 A N 0.718 123.466 122.820 -0.118 0.000 2.492 57 A HA 0.155 4.474 4.320 -0.002 0.000 0.254 57 A C 0.174 177.775 177.584 0.028 0.000 1.091 57 A CA -0.280 51.684 52.037 -0.122 0.000 0.768 57 A CB -0.378 18.548 19.000 -0.124 0.000 1.028 57 A HN 0.946 nan 8.150 nan 0.000 0.498 58 W N 1.214 122.439 121.300 -0.125 0.000 2.350 58 W HA -0.165 4.494 4.660 -0.003 0.000 0.289 58 W C 1.271 177.897 176.519 0.178 0.000 1.215 58 W CA 1.622 58.984 57.345 0.028 0.000 1.236 58 W CB 0.117 29.602 29.460 0.042 0.000 1.130 58 W HN 0.805 nan 8.180 nan 0.000 0.541 59 D N 0.293 120.908 120.400 0.358 0.000 2.172 59 D HA -0.231 4.408 4.640 -0.002 0.000 0.196 59 D C 1.961 178.609 176.300 0.581 0.000 0.999 59 D CA 2.065 56.266 54.000 0.334 0.000 0.856 59 D CB -0.721 40.033 40.800 -0.076 0.000 0.934 59 D HN 0.388 nan 8.370 nan 0.000 0.453 60 I N -2.280 118.541 120.570 0.418 0.000 2.676 60 I HA -0.108 4.061 4.170 -0.002 0.000 0.259 60 I C 1.928 178.337 176.117 0.485 0.000 1.194 60 I CA 0.828 62.438 61.300 0.515 0.000 1.473 60 I CB -0.228 37.881 38.000 0.182 0.000 1.096 60 I HN -0.092 nan 8.210 nan 0.000 0.443 61 L N 1.253 122.750 121.223 0.456 0.000 2.249 61 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 61 L C 2.917 180.121 176.870 0.557 0.000 1.090 61 L CA 1.234 56.339 54.840 0.442 0.000 0.802 61 L CB -0.984 41.343 42.059 0.448 0.000 0.947 61 L HN 0.411 nan 8.230 nan 0.000 0.453 62 T N -1.382 113.587 114.554 0.692 0.000 2.699 62 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 62 T C -0.620 174.343 174.700 0.438 0.000 1.036 62 T CA 1.014 63.521 62.100 0.677 0.000 1.147 62 T CB -1.888 67.348 68.868 0.613 0.000 0.862 62 T HN 0.153 nan 8.240 nan 0.000 0.446 63 P HA 0.094 nan 4.420 nan 0.000 0.239 63 P C 0.744 178.064 177.300 0.034 0.000 1.184 63 P CA 0.549 63.649 63.100 -0.001 0.000 0.760 63 P CB -0.243 31.305 31.700 -0.252 0.000 0.884 64 N N -1.473 117.308 118.700 0.136 0.000 2.299 64 N HA 0.108 4.847 4.740 -0.002 0.000 0.187 64 N C 0.286 175.751 175.510 -0.076 0.000 1.099 64 N CA 0.405 53.513 53.050 0.096 0.000 0.867 64 N CB 0.212 38.742 38.487 0.072 0.000 0.974 64 N HN 0.233 nan 8.380 nan 0.000 0.477 70 K N 1.010 121.395 120.400 -0.025 0.000 2.362 70 K HA 0.128 4.447 4.320 -0.002 0.000 0.200 70 K C 1.947 178.505 176.600 -0.070 0.000 1.046 70 K CA 1.122 57.355 56.287 -0.090 0.000 0.952 70 K CB -0.469 31.857 32.500 -0.289 0.000 0.753 70 K HN 0.631 nan 8.250 nan 0.000 0.466 71 A N 0.091 122.895 122.820 -0.027 0.000 2.119 71 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 71 A C 0.744 178.161 177.584 -0.278 0.000 1.153 71 A CA 0.650 52.569 52.037 -0.197 0.000 0.692 71 A CB -0.422 18.223 19.000 -0.591 0.000 0.799 71 A HN 0.244 nan 8.150 nan 0.000 0.458 72 Y N -0.161 120.070 120.300 -0.115 0.000 2.801 72 Y HA 0.370 4.919 4.550 -0.001 0.000 0.340 72 Y C -0.065 175.795 175.900 -0.066 0.000 1.088 72 Y CA -0.385 57.671 58.100 -0.073 0.000 1.444 72 Y CB -0.008 38.434 38.460 -0.030 0.000 1.251 72 Y HN -0.025 nan 8.280 nan 0.000 0.522 73 V N 1.137 121.083 119.914 0.053 0.000 2.398 73 V HA 0.185 4.304 4.120 -0.002 0.000 0.286 73 V C 0.107 176.235 176.094 0.056 0.000 1.026 73 V CA -1.599 60.717 62.300 0.026 0.000 0.868 73 V CB 1.649 33.479 31.823 0.011 0.000 0.982 73 V HN 0.202 nan 8.190 nan 0.000 0.443 74 K N 3.720 124.114 120.400 -0.010 0.000 2.379 74 K HA 0.243 4.562 4.320 -0.002 0.000 0.284 74 K C -0.854 175.693 176.600 -0.090 0.000 1.044 74 K CA -0.031 56.271 56.287 0.025 0.000 0.974 74 K CB 0.171 32.688 32.500 0.028 0.000 0.962 74 K HN 0.786 nan 8.250 nan 0.000 0.474 75 H N 3.582 122.657 119.070 0.008 0.000 2.572 75 H HA 0.352 4.907 4.556 -0.002 0.000 0.359 75 H C -2.136 173.178 175.328 -0.024 0.000 1.134 75 H CA -1.680 54.346 56.048 -0.036 0.000 1.187 75 H CB 1.366 31.079 29.762 -0.083 0.000 1.597 75 H HN 0.604 nan 8.280 nan 0.000 0.524 76 P HA 0.116 nan 4.420 nan 0.000 0.274 76 P C 0.351 177.672 177.300 0.035 0.000 1.231 76 P CA -0.395 62.717 63.100 0.021 0.000 0.790 76 P CB 1.009 32.693 31.700 -0.027 0.000 0.951 77 A N 2.168 125.013 122.820 0.041 0.000 2.024 77 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 77 A C 1.444 179.040 177.584 0.021 0.000 1.164 77 A CA 1.960 54.017 52.037 0.035 0.000 0.643 77 A CB -1.102 17.917 19.000 0.033 0.000 0.806 77 A HN 0.694 nan 8.150 nan 0.000 0.451 78 D N -0.896 119.523 120.400 0.031 0.000 2.328 78 D HA 0.121 4.760 4.640 -0.002 0.000 0.226 78 D C 0.169 176.474 176.300 0.008 0.000 1.066 78 D CA 0.016 54.044 54.000 0.046 0.000 0.861 78 D CB -0.289 40.576 40.800 0.109 0.000 0.912 78 D HN 0.441 nan 8.370 nan 0.000 0.521 79 I N 1.351 121.876 120.570 -0.075 0.000 2.411 79 I HA 0.241 4.410 4.170 -0.002 0.000 0.284 79 I C -2.460 173.544 176.117 -0.187 0.000 1.012 79 I CA -2.444 58.734 61.300 -0.203 0.000 1.119 79 I CB 2.054 39.789 38.000 -0.442 0.000 1.261 79 I HN -0.377 nan 8.210 nan 0.000 0.448 80 P HA -0.040 nan 4.420 nan 0.000 0.263 80 P C -0.505 176.626 177.300 -0.281 0.000 1.195 80 P CA 0.029 63.037 63.100 -0.154 0.000 0.762 80 P CB 0.524 32.174 31.700 -0.084 0.000 0.799 81 D N 2.655 122.864 120.400 -0.318 0.000 2.631 81 D HA -0.002 4.636 4.640 -0.002 0.000 0.227 81 D C 1.001 177.143 176.300 -0.263 0.000 1.146 81 D CA -0.508 53.165 54.000 -0.545 0.000 1.009 81 D CB -0.439 40.074 40.800 -0.478 0.000 1.057 81 D HN 0.292 nan 8.370 nan 0.000 0.509 82 Y N 2.435 122.539 120.300 -0.327 0.000 2.102 82 Y HA -0.285 4.264 4.550 -0.002 0.000 0.280 82 Y C 1.640 177.380 175.900 -0.267 0.000 1.178 82 Y CA 1.848 59.806 58.100 -0.236 0.000 1.146 82 Y CB -0.120 38.219 38.460 -0.201 0.000 0.968 82 Y HN 0.336 nan 8.280 nan 0.000 0.504 83 L N -0.266 120.721 121.223 -0.393 0.000 2.141 83 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 83 L C 2.447 179.167 176.870 -0.250 0.000 1.094 83 L CA 1.479 55.938 54.840 -0.635 0.000 0.763 83 L CB -0.515 41.021 42.059 -0.872 0.000 0.908 83 L HN 0.137 nan 8.230 nan 0.000 0.437 84 K N 0.289 120.614 120.400 -0.125 0.000 2.103 84 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 84 K C 2.069 178.755 176.600 0.143 0.000 1.052 84 K CA 0.963 57.306 56.287 0.094 0.000 0.945 84 K CB -0.097 32.376 32.500 -0.044 0.000 0.722 84 K HN 0.234 nan 8.250 nan 0.000 0.443 85 L N 1.243 122.442 121.223 -0.040 0.000 2.265 85 L HA -0.161 4.178 4.340 -0.002 0.000 0.215 85 L C 2.446 179.251 176.870 -0.109 0.000 1.117 85 L CA 1.067 55.879 54.840 -0.048 0.000 0.782 85 L CB -0.560 41.459 42.059 -0.066 0.000 0.914 85 L HN 0.236 nan 8.230 nan 0.000 0.441 86 S N -0.493 115.047 115.700 -0.267 0.000 2.447 86 S HA -0.070 4.399 4.470 -0.002 0.000 0.233 86 S C 0.705 175.079 174.600 -0.376 0.000 1.006 86 S CA 0.101 58.064 58.200 -0.395 0.000 0.957 86 S CB -0.558 62.304 63.200 -0.562 0.000 0.773 86 S HN 0.151 nan 8.310 nan 0.000 0.507 87 F N 2.647 122.626 119.950 0.049 0.000 2.410 87 F HA 0.378 4.904 4.527 -0.002 0.000 0.334 87 F C -0.910 174.921 175.800 0.051 0.000 1.134 87 F CA -2.156 55.901 58.000 0.095 0.000 1.227 87 F CB 0.350 39.448 39.000 0.163 0.000 1.194 87 F HN -0.044 nan 8.300 nan 0.000 0.571 88 P HA -0.061 nan 4.420 nan 0.000 0.225 88 P C 0.751 178.199 177.300 0.246 0.000 1.156 88 P CA 1.037 64.326 63.100 0.314 0.000 0.787 88 P CB 0.204 32.007 31.700 0.172 0.000 0.802 89 E N 0.339 120.578 120.200 0.064 0.000 2.058 89 E HA 0.093 4.442 4.350 -0.002 0.000 0.194 89 E C 1.467 178.013 176.600 -0.090 0.000 0.997 89 E CA 1.625 58.022 56.400 -0.005 0.000 0.801 89 E CB -0.846 28.829 29.700 -0.040 0.000 0.746 89 E HN 0.356 nan 8.360 nan 0.000 0.450 90 G N -0.806 107.757 108.800 -0.395 0.000 2.472 90 G HA2 0.035 3.994 3.960 -0.002 0.000 0.205 90 G HA3 0.035 3.994 3.960 -0.002 0.000 0.205 90 G C -0.665 174.051 174.900 -0.307 0.000 1.270 90 G CA -0.528 44.149 45.100 -0.705 0.000 0.974 90 G HN 0.451 nan 8.290 nan 0.000 0.542 91 F N -1.931 117.813 119.950 -0.343 0.000 2.779 91 F HA 0.911 5.437 4.527 -0.002 0.000 0.316 91 F C -0.724 175.049 175.800 -0.044 0.000 1.164 91 F CA -1.324 56.567 58.000 -0.183 0.000 0.924 91 F CB 1.234 40.112 39.000 -0.203 0.000 1.348 91 F HN 0.664 nan 8.300 nan 0.000 0.467 92 K N 1.013 121.489 120.400 0.126 0.000 2.400 92 K HA 0.549 4.868 4.320 -0.002 0.000 0.246 92 K C -1.835 174.927 176.600 0.269 0.000 0.995 92 K CA -0.797 55.481 56.287 -0.014 0.000 0.840 92 K CB 2.728 35.203 32.500 -0.041 0.000 1.293 92 K HN 0.815 nan 8.250 nan 0.000 0.445 93 W N 0.554 121.845 121.300 -0.014 0.000 3.167 93 W HA 0.547 5.206 4.660 -0.002 0.000 0.324 93 W C -1.408 175.021 176.519 -0.149 0.000 1.230 93 W CA -0.579 56.726 57.345 -0.066 0.000 1.184 93 W CB 1.025 30.467 29.460 -0.031 0.000 1.414 93 W HN 0.505 nan 8.180 nan 0.000 0.551 94 E N 2.276 122.550 120.200 0.122 0.000 2.275 94 E HA 0.477 4.826 4.350 -0.002 0.000 0.270 94 E C -1.155 175.492 176.600 0.077 0.000 0.882 94 E CA -0.912 55.504 56.400 0.027 0.000 0.758 94 E CB 3.675 33.349 29.700 -0.044 0.000 1.195 94 E HN 0.429 nan 8.360 nan 0.000 0.419 95 R N 1.940 122.515 120.500 0.126 0.000 2.795 95 R HA 0.662 5.001 4.340 -0.002 0.000 0.275 95 R C -1.744 174.575 176.300 0.032 0.000 0.981 95 R CA -0.628 55.516 56.100 0.073 0.000 0.917 95 R CB 1.799 32.226 30.300 0.212 0.000 1.202 95 R HN 0.312 nan 8.270 nan 0.000 0.469 96 V N 4.549 124.454 119.914 -0.015 0.000 2.588 96 V HA 0.457 4.576 4.120 -0.002 0.000 0.304 96 V C -0.541 175.526 176.094 -0.044 0.000 1.042 96 V CA -0.648 61.643 62.300 -0.015 0.000 0.877 96 V CB 1.887 33.691 31.823 -0.032 0.000 0.996 96 V HN 0.763 nan 8.190 nan 0.000 0.425 97 M N 4.898 124.485 119.600 -0.021 0.000 2.078 97 M HA 0.509 4.987 4.480 -0.002 0.000 0.320 97 M C -0.757 175.461 176.300 -0.137 0.000 0.969 97 M CA -0.403 54.815 55.300 -0.137 0.000 0.929 97 M CB 1.349 33.891 32.600 -0.096 0.000 1.504 97 M HN 0.422 nan 8.290 nan 0.000 0.419 98 N N 3.258 121.835 118.700 -0.206 0.000 2.546 98 N HA 0.411 5.149 4.740 -0.002 0.000 0.238 98 N C -1.193 174.208 175.510 -0.183 0.000 0.984 98 N CA -0.062 52.922 53.050 -0.111 0.000 0.935 98 N CB 0.643 39.083 38.487 -0.077 0.000 1.122 98 N HN 0.400 nan 8.380 nan 0.000 0.510 99 F N 0.766 120.676 119.950 -0.067 0.000 2.410 99 F HA 0.080 4.607 4.527 -0.001 0.000 0.334 99 F C 2.138 177.888 175.800 -0.084 0.000 1.134 99 F CA -0.489 57.443 58.000 -0.115 0.000 1.227 99 F CB 0.920 39.897 39.000 -0.038 0.000 1.194 99 F HN 0.483 nan 8.300 nan 0.000 0.571 100 E N -0.171 120.066 120.200 0.061 0.000 2.333 100 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 100 E C 0.615 177.320 176.600 0.174 0.000 1.007 100 E CA 1.454 57.911 56.400 0.095 0.000 0.845 100 E CB -0.410 29.343 29.700 0.088 0.000 0.766 100 E HN 0.678 nan 8.360 nan 0.000 0.507 101 D N -0.480 120.099 120.400 0.299 0.000 2.342 101 D HA 0.122 4.761 4.640 -0.002 0.000 0.221 101 D C 1.293 177.669 176.300 0.128 0.000 1.101 101 D CA 0.376 54.522 54.000 0.243 0.000 0.837 101 D CB 0.512 41.494 40.800 0.303 0.000 0.938 101 D HN 0.337 nan 8.370 nan 0.000 0.508 102 G N -0.685 108.163 108.800 0.080 0.000 2.213 102 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.236 102 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.236 102 G C 0.718 175.528 174.900 -0.148 0.000 0.991 102 G CA -0.091 45.001 45.100 -0.014 0.000 0.629 102 G HN 0.774 nan 8.290 nan 0.000 0.517 103 G N -0.581 108.048 108.800 -0.287 0.000 2.491 103 G HA2 0.562 4.521 3.960 -0.002 0.000 0.238 103 G HA3 0.562 4.521 3.960 -0.002 0.000 0.238 103 G C -0.305 174.270 174.900 -0.540 0.000 1.277 103 G CA 0.618 45.058 45.100 -1.100 0.000 0.851 103 G HN 1.129 nan 8.290 nan 0.000 0.573 104 V N 1.467 121.053 119.914 -0.547 0.000 2.686 104 V HA 0.455 4.574 4.120 -0.002 0.000 0.306 104 V C -0.467 175.681 176.094 0.090 0.000 1.065 104 V CA -0.652 61.603 62.300 -0.075 0.000 0.894 104 V CB 2.105 33.885 31.823 -0.071 0.000 1.004 104 V HN 0.582 nan 8.190 nan 0.000 0.424 105 V N 3.567 123.628 119.914 0.245 0.000 2.483 105 V HA 0.652 4.771 4.120 -0.002 0.000 0.297 105 V C 0.081 176.262 176.094 0.145 0.000 1.027 105 V CA -0.401 62.057 62.300 0.263 0.000 0.855 105 V CB 2.289 34.362 31.823 0.416 0.000 0.995 105 V HN 1.036 nan 8.190 nan 0.000 0.424 106 T N 2.187 116.795 114.554 0.089 0.000 2.855 106 T HA 0.880 5.229 4.350 -0.002 0.000 0.281 106 T C -0.781 173.935 174.700 0.027 0.000 1.007 106 T CA -0.706 61.420 62.100 0.044 0.000 1.009 106 T CB 1.845 70.718 68.868 0.008 0.000 0.983 106 T HN 0.374 nan 8.240 nan 0.000 0.455 107 V N 1.791 121.712 119.914 0.010 0.000 2.841 107 V HA 0.721 4.840 4.120 -0.002 0.000 0.310 107 V C -0.301 175.680 176.094 -0.189 0.000 1.090 107 V CA -0.889 61.371 62.300 -0.067 0.000 0.930 107 V CB 2.368 34.213 31.823 0.036 0.000 1.014 107 V HN 1.146 nan 8.190 nan 0.000 0.425 108 T N 3.939 118.299 114.554 -0.323 0.000 2.879 108 T HA 0.590 4.939 4.350 -0.002 0.000 0.290 108 T C -0.990 173.349 174.700 -0.603 0.000 0.993 108 T CA -0.476 61.394 62.100 -0.383 0.000 0.975 108 T CB 1.679 70.407 68.868 -0.234 0.000 0.981 108 T HN 0.660 nan 8.240 nan 0.000 0.439 109 Q N 1.956 121.251 119.800 -0.842 0.000 2.389 109 Q HA 0.366 4.705 4.340 -0.002 0.000 0.277 109 Q C -2.061 173.531 176.000 -0.680 0.000 1.082 109 Q CA -0.579 54.641 55.803 -0.971 0.000 0.810 109 Q CB 2.900 30.400 28.738 -2.064 0.000 1.374 109 Q HN 0.726 nan 8.270 nan 0.000 0.422 110 D N 1.081 121.207 120.400 -0.457 0.000 2.649 110 D HA 0.412 5.051 4.640 -0.002 0.000 0.249 110 D C -1.411 174.744 176.300 -0.242 0.000 1.112 110 D CA -0.149 53.664 54.000 -0.313 0.000 0.850 110 D CB 1.804 42.499 40.800 -0.176 0.000 1.399 110 D HN 0.358 nan 8.370 nan 0.000 0.503 111 S N 1.553 117.051 115.700 -0.336 0.000 2.530 111 S HA 0.537 5.006 4.470 -0.002 0.000 0.322 111 S C -0.297 174.341 174.600 0.063 0.000 1.085 111 S CA -0.640 57.467 58.200 -0.155 0.000 1.096 111 S CB 1.373 64.147 63.200 -0.709 0.000 0.988 111 S HN 0.558 nan 8.310 nan 0.000 0.466 112 S N 2.617 118.500 115.700 0.305 0.000 2.811 112 S HA 0.862 5.331 4.470 -0.002 0.000 0.311 112 S C -1.358 173.551 174.600 0.515 0.000 1.152 112 S CA -0.902 57.516 58.200 0.362 0.000 0.864 112 S CB 1.206 64.508 63.200 0.171 0.000 1.226 112 S HN 0.461 nan 8.310 nan 0.000 0.541 113 L N 0.604 122.067 121.223 0.400 0.000 2.409 113 L HA 0.675 5.014 4.340 -0.002 0.000 0.272 113 L C -1.403 175.531 176.870 0.106 0.000 0.980 113 L CA -0.094 54.885 54.840 0.232 0.000 0.826 113 L CB 1.598 43.809 42.059 0.253 0.000 1.268 113 L HN 0.908 nan 8.230 nan 0.000 0.407 114 Q N 3.633 123.452 119.800 0.032 0.000 2.271 114 Q HA 0.435 4.774 4.340 -0.002 0.000 0.268 114 Q C -1.113 174.877 176.000 -0.017 0.000 1.021 114 Q CA -0.575 55.240 55.803 0.020 0.000 0.802 114 Q CB 1.957 30.718 28.738 0.038 0.000 1.282 114 Q HN 0.697 nan 8.270 nan 0.000 0.431 115 D N 2.047 122.438 120.400 -0.015 0.000 2.708 115 D HA -0.214 4.425 4.640 -0.002 0.000 0.236 115 D C 0.729 176.996 176.300 -0.054 0.000 1.146 115 D CA 1.806 55.791 54.000 -0.024 0.000 0.662 115 D CB -0.940 39.852 40.800 -0.012 0.000 1.059 115 D HN 1.095 nan 8.370 nan 0.000 0.428 116 G N -0.528 108.218 108.800 -0.090 0.000 2.179 116 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 116 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 116 G C 0.048 174.799 174.900 -0.248 0.000 0.977 116 G CA 0.699 45.709 45.100 -0.149 0.000 0.641 116 G HN 0.502 nan 8.290 nan 0.000 0.533 117 E N -0.553 119.518 120.200 -0.214 0.000 2.238 117 E HA 0.579 4.927 4.350 -0.002 0.000 0.267 117 E C -0.532 175.946 176.600 -0.202 0.000 0.887 117 E CA -0.990 55.269 56.400 -0.235 0.000 0.769 117 E CB 1.384 31.027 29.700 -0.095 0.000 1.187 117 E HN 0.166 nan 8.360 nan 0.000 0.416 118 F N 1.641 121.539 119.950 -0.087 0.000 2.459 118 F HA 0.192 4.718 4.527 -0.002 0.000 0.346 118 F C 0.597 176.299 175.800 -0.162 0.000 1.128 118 F CA -0.377 57.546 58.000 -0.128 0.000 1.268 118 F CB 0.615 39.482 39.000 -0.221 0.000 1.161 118 F HN 0.154 nan 8.300 nan 0.000 0.583 119 I N 3.405 124.062 120.570 0.145 0.000 2.447 119 I HA 0.238 4.407 4.170 -0.002 0.000 0.287 119 I C -1.009 175.242 176.117 0.223 0.000 1.023 119 I CA -1.085 60.272 61.300 0.094 0.000 1.083 119 I CB 1.201 39.270 38.000 0.116 0.000 1.245 119 I HN 0.365 nan 8.210 nan 0.000 0.434 120 Y N 4.652 125.042 120.300 0.150 0.000 2.335 120 Y HA 0.505 5.054 4.550 -0.002 0.000 0.338 120 Y C 0.122 176.044 175.900 0.037 0.000 0.977 120 Y CA -1.656 56.477 58.100 0.055 0.000 1.114 120 Y CB 1.617 40.122 38.460 0.075 0.000 1.182 120 Y HN 0.354 nan 8.280 nan 0.000 0.463 121 K N 3.009 123.468 120.400 0.098 0.000 2.413 121 K HA 0.719 5.038 4.320 -0.002 0.000 0.257 121 K C -1.373 175.155 176.600 -0.120 0.000 0.946 121 K CA -0.698 55.596 56.287 0.011 0.000 0.823 121 K CB 2.213 34.703 32.500 -0.017 0.000 1.109 121 K HN 0.319 nan 8.250 nan 0.000 0.427 122 V N 2.206 122.057 119.914 -0.105 0.000 2.604 122 V HA 0.447 4.566 4.120 -0.002 0.000 0.305 122 V C -0.718 175.271 176.094 -0.174 0.000 1.043 122 V CA -0.942 61.224 62.300 -0.224 0.000 0.888 122 V CB 1.655 33.342 31.823 -0.227 0.000 0.995 122 V HN 0.589 nan 8.190 nan 0.000 0.429 123 K N 4.189 124.460 120.400 -0.215 0.000 2.413 123 K HA 0.740 5.059 4.320 -0.002 0.000 0.257 123 K C -1.626 174.882 176.600 -0.153 0.000 0.946 123 K CA -0.308 55.877 56.287 -0.170 0.000 0.823 123 K CB 1.501 33.907 32.500 -0.156 0.000 1.109 123 K HN 0.730 nan 8.250 nan 0.000 0.427 124 L N 3.553 124.706 121.223 -0.118 0.000 2.381 124 L HA 0.657 4.996 4.340 -0.002 0.000 0.268 124 L C -1.230 175.626 176.870 -0.025 0.000 0.997 124 L CA -0.708 54.107 54.840 -0.042 0.000 0.818 124 L CB 1.566 43.654 42.059 0.049 0.000 1.310 124 L HN 0.762 nan 8.230 nan 0.000 0.416 125 R N 3.264 123.773 120.500 0.015 0.000 2.483 125 R HA 0.604 4.942 4.340 -0.002 0.000 0.303 125 R C -1.032 175.315 176.300 0.078 0.000 0.987 125 R CA -0.510 55.605 56.100 0.024 0.000 0.881 125 R CB 1.778 32.076 30.300 -0.003 0.000 1.177 125 R HN 0.820 nan 8.270 nan 0.000 0.451 126 G N 1.944 110.806 108.800 0.103 0.000 2.379 126 G HA2 0.536 4.495 3.960 -0.002 0.000 0.327 126 G HA3 0.536 4.495 3.960 -0.002 0.000 0.327 126 G C -0.628 174.375 174.900 0.170 0.000 1.145 126 G CA -0.322 44.907 45.100 0.216 0.000 0.905 126 G HN 0.603 nan 8.290 nan 0.000 0.466 127 T N -0.575 114.040 114.554 0.102 0.000 2.841 127 T HA 0.484 4.833 4.350 -0.002 0.000 0.296 127 T C 0.430 175.049 174.700 -0.135 0.000 1.166 127 T CA -0.510 61.604 62.100 0.023 0.000 1.007 127 T CB 1.632 70.496 68.868 -0.008 0.000 1.253 127 T HN 1.412 nan 8.240 nan 0.000 0.511 128 M N -0.339 119.224 119.600 -0.062 0.000 2.818 128 M HA -0.125 4.354 4.480 -0.002 0.000 0.194 128 M C -1.262 174.941 176.300 -0.161 0.000 0.586 128 M CA 0.122 55.360 55.300 -0.105 0.000 0.664 128 M CB -2.349 30.169 32.600 -0.137 0.000 2.418 128 M HN 0.670 nan 8.290 nan 0.000 0.517 129 F N 1.693 121.635 119.950 -0.013 0.000 2.456 129 F HA 0.451 4.976 4.527 -0.002 0.000 0.358 129 F C -1.349 174.436 175.800 -0.025 0.000 1.095 129 F CA -1.672 56.311 58.000 -0.028 0.000 1.216 129 F CB 0.210 39.158 39.000 -0.086 0.000 1.125 129 F HN 0.054 nan 8.300 nan 0.000 0.549 130 P HA -0.039 nan 4.420 nan 0.000 0.264 130 P C 0.549 177.886 177.300 0.062 0.000 1.193 130 P CA 0.213 63.361 63.100 0.079 0.000 0.763 130 P CB 0.779 32.513 31.700 0.057 0.000 0.810 131 S N 1.768 117.491 115.700 0.038 0.000 2.419 131 S HA -0.187 4.282 4.470 -0.002 0.000 0.235 131 S C 1.123 175.717 174.600 -0.010 0.000 1.019 131 S CA 1.466 59.677 58.200 0.017 0.000 0.982 131 S CB -0.686 62.523 63.200 0.015 0.000 0.789 131 S HN 0.572 nan 8.310 nan 0.000 0.490 132 D N 0.898 121.290 120.400 -0.013 0.000 2.363 132 D HA 0.247 4.886 4.640 -0.002 0.000 0.214 132 D C 0.836 177.103 176.300 -0.055 0.000 1.093 132 D CA 0.032 54.012 54.000 -0.033 0.000 0.837 132 D CB -0.507 40.280 40.800 -0.023 0.000 0.948 132 D HN 0.425 nan 8.370 nan 0.000 0.507 133 G N 1.656 110.422 108.800 -0.057 0.000 2.599 133 G HA2 0.301 4.260 3.960 -0.002 0.000 0.264 133 G HA3 0.301 4.260 3.960 -0.002 0.000 0.264 133 G C -1.373 173.407 174.900 -0.201 0.000 1.200 133 G CA -1.026 44.006 45.100 -0.113 0.000 0.896 133 G HN -0.114 nan 8.290 nan 0.000 0.536 134 P HA -0.103 nan 4.420 nan 0.000 0.219 134 P C 1.910 179.003 177.300 -0.346 0.000 1.146 134 P CA 0.572 63.456 63.100 -0.359 0.000 0.808 134 P CB 0.126 31.526 31.700 -0.500 0.000 0.779 135 V N 0.014 119.689 119.914 -0.399 0.000 2.283 135 V HA -0.198 3.921 4.120 -0.002 0.000 0.243 135 V C 2.636 178.558 176.094 -0.286 0.000 1.039 135 V CA 1.770 63.830 62.300 -0.401 0.000 1.016 135 V CB -1.099 30.290 31.823 -0.724 0.000 0.650 135 V HN 0.021 nan 8.190 nan 0.000 0.449 136 M N -0.575 118.890 119.600 -0.226 0.000 2.296 136 M HA -0.074 4.404 4.480 -0.002 0.000 0.265 136 M C 1.924 178.143 176.300 -0.135 0.000 1.064 136 M CA 1.321 56.540 55.300 -0.135 0.000 1.109 136 M CB -1.021 31.540 32.600 -0.066 0.000 1.396 136 M HN 0.343 nan 8.290 nan 0.000 0.430 137 Q N 0.623 120.332 119.800 -0.152 0.000 2.360 137 Q HA 0.097 4.436 4.340 -0.002 0.000 0.202 137 Q C -0.021 175.877 176.000 -0.169 0.000 0.915 137 Q CA 0.062 55.780 55.803 -0.142 0.000 0.943 137 Q CB 0.165 28.828 28.738 -0.125 0.000 1.064 137 Q HN 0.476 nan 8.270 nan 0.000 0.511 138 K N 1.012 121.291 120.400 -0.202 0.000 3.244 138 K HA -0.148 4.171 4.320 -0.002 0.000 0.270 138 K C -0.049 176.433 176.600 -0.197 0.000 1.016 138 K CA 0.319 56.468 56.287 -0.230 0.000 0.754 138 K CB -0.576 31.753 32.500 -0.286 0.000 1.326 138 K HN 0.042 nan 8.250 nan 0.000 0.465 139 K N 0.272 120.560 120.400 -0.186 0.000 2.498 139 K HA 0.040 4.359 4.320 -0.002 0.000 0.207 139 K C 0.645 177.155 176.600 -0.150 0.000 1.033 139 K CA 0.274 56.468 56.287 -0.155 0.000 1.138 139 K CB 0.834 33.244 32.500 -0.150 0.000 0.860 139 K HN 0.513 nan 8.250 nan 0.000 0.490 140 T N -2.601 111.859 114.554 -0.157 0.000 2.943 140 T HA 0.533 4.882 4.350 -0.002 0.000 0.284 140 T C 0.642 175.275 174.700 -0.111 0.000 1.015 140 T CA -0.716 61.298 62.100 -0.145 0.000 1.042 140 T CB 1.702 70.467 68.868 -0.173 0.000 1.055 140 T HN -0.020 nan 8.240 nan 0.000 0.500 141 M N 1.376 120.914 119.600 -0.104 0.000 2.875 141 M HA 0.365 4.843 4.480 -0.002 0.000 0.403 141 M C 0.395 176.670 176.300 -0.043 0.000 1.304 141 M CA -0.056 55.211 55.300 -0.055 0.000 0.854 141 M CB 0.514 33.086 32.600 -0.046 0.000 1.415 141 M HN 1.290 nan 8.290 nan 0.000 0.505 142 G N 0.381 109.118 108.800 -0.106 0.000 2.697 142 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 142 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 142 G C -1.412 173.457 174.900 -0.051 0.000 1.179 142 G CA -1.117 43.958 45.100 -0.043 0.000 0.765 142 G HN 0.450 nan 8.290 nan 0.000 0.649 143 W N 1.367 122.762 121.300 0.158 0.000 2.251 143 W HA 0.567 5.227 4.660 -0.000 0.000 0.329 143 W C 0.980 177.584 176.519 0.141 0.000 1.234 143 W CA -0.555 56.885 57.345 0.158 0.000 1.228 143 W CB 0.765 30.309 29.460 0.141 0.000 1.135 143 W HN 0.513 nan 8.180 nan 0.000 0.576 144 E N 1.184 121.635 120.200 0.418 0.000 2.371 144 E HA 0.318 4.667 4.350 -0.002 0.000 0.257 144 E C 0.117 176.860 176.600 0.238 0.000 1.134 144 E CA -0.242 56.325 56.400 0.278 0.000 0.919 144 E CB 0.595 30.427 29.700 0.218 0.000 1.025 144 E HN 0.488 nan 8.360 nan 0.000 0.438 145 A N 1.393 124.311 122.820 0.163 0.000 2.483 145 A HA 0.240 4.559 4.320 -0.002 0.000 0.238 145 A C 0.032 177.671 177.584 0.091 0.000 1.070 145 A CA 0.118 52.225 52.037 0.116 0.000 0.770 145 A CB 0.267 19.324 19.000 0.094 0.000 1.008 145 A HN 0.426 nan 8.150 nan 0.000 0.497 146 S N -0.088 115.633 115.700 0.036 0.000 2.638 146 S HA 0.697 5.166 4.470 -0.002 0.000 0.302 146 S C -0.420 174.156 174.600 -0.041 0.000 1.096 146 S CA -0.585 57.611 58.200 -0.006 0.000 0.953 146 S CB 1.879 65.025 63.200 -0.091 0.000 1.107 146 S HN 0.681 nan 8.310 nan 0.000 0.503 147 S N 1.515 117.161 115.700 -0.088 0.000 2.707 147 S HA 0.317 4.786 4.470 -0.002 0.000 0.312 147 S C -0.833 173.562 174.600 -0.343 0.000 1.116 147 S CA -0.655 57.426 58.200 -0.198 0.000 1.078 147 S CB 1.121 64.186 63.200 -0.224 0.000 0.997 147 S HN 0.699 nan 8.310 nan 0.000 0.477 148 E N 2.819 122.836 120.200 -0.304 0.000 2.115 148 E HA 0.284 4.633 4.350 -0.002 0.000 0.282 148 E C -0.749 175.637 176.600 -0.356 0.000 0.987 148 E CA -0.733 55.480 56.400 -0.312 0.000 0.797 148 E CB 0.509 30.045 29.700 -0.272 0.000 1.086 148 E HN 0.331 nan 8.360 nan 0.000 0.397 149 R N 4.122 124.420 120.500 -0.335 0.000 2.210 149 R HA 0.276 4.615 4.340 -0.002 0.000 0.338 149 R C -0.230 175.963 176.300 -0.178 0.000 1.062 149 R CA -0.070 55.864 56.100 -0.276 0.000 0.902 149 R CB 0.656 30.804 30.300 -0.254 0.000 1.050 149 R HN 0.416 nan 8.270 nan 0.000 0.461 150 M N 4.202 123.635 119.600 -0.279 0.000 2.363 150 M HA 0.373 4.852 4.480 -0.002 0.000 0.343 150 M C -0.728 175.579 176.300 0.012 0.000 1.165 150 M CA -0.845 54.294 55.300 -0.268 0.000 1.046 150 M CB 1.280 33.451 32.600 -0.714 0.000 1.648 150 M HN 0.630 nan 8.290 nan 0.000 0.452 151 Y N 0.689 120.940 120.300 -0.081 0.000 2.558 151 Y HA 0.756 5.305 4.550 -0.002 0.000 0.333 151 Y C -3.221 172.653 175.900 -0.042 0.000 1.125 151 Y CA -2.352 55.729 58.100 -0.031 0.000 1.039 151 Y CB 0.868 39.309 38.460 -0.032 0.000 1.331 151 Y HN 0.417 nan 8.280 nan 0.000 0.456 152 P HA 0.347 nan 4.420 nan 0.000 0.284 152 P C -1.246 176.060 177.300 0.009 0.000 1.253 152 P CA -0.027 63.014 63.100 -0.097 0.000 0.800 152 P CB 2.169 33.825 31.700 -0.073 0.000 0.961 153 E N 1.365 121.524 120.200 -0.069 0.000 2.381 153 E HA 0.151 4.499 4.350 -0.002 0.000 0.286 153 E C -1.046 175.542 176.600 -0.019 0.000 0.960 153 E CA -0.435 55.978 56.400 0.023 0.000 0.793 153 E CB 0.820 30.598 29.700 0.129 0.000 1.225 153 E HN 0.284 nan 8.360 nan 0.000 0.420 154 D N 2.937 123.339 120.400 0.004 0.000 2.751 154 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 154 D C 0.628 176.924 176.300 -0.007 0.000 1.149 154 D CA 1.915 55.915 54.000 0.000 0.000 0.682 154 D CB -1.358 39.444 40.800 0.004 0.000 1.068 154 D HN 1.013 nan 8.370 nan 0.000 0.429 155 G N -1.587 107.202 108.800 -0.018 0.000 2.179 155 G HA2 0.003 3.962 3.960 -0.002 0.000 0.257 155 G HA3 0.003 3.962 3.960 -0.002 0.000 0.257 155 G C 0.351 175.242 174.900 -0.014 0.000 1.010 155 G CA 0.881 45.973 45.100 -0.014 0.000 0.736 155 G HN 1.280 nan 8.290 nan 0.000 0.513 156 A N -1.475 121.303 122.820 -0.069 0.000 2.564 156 A HA 0.899 5.218 4.320 -0.002 0.000 0.288 156 A C -0.768 176.692 177.584 -0.208 0.000 1.164 156 A CA -0.487 51.512 52.037 -0.062 0.000 0.712 156 A CB 1.549 20.554 19.000 0.010 0.000 1.303 156 A HN 1.464 nan 8.150 nan 0.000 0.418 157 L N 0.800 121.926 121.223 -0.162 0.000 2.275 157 L HA 0.571 4.910 4.340 -0.002 0.000 0.288 157 L C -0.614 176.191 176.870 -0.108 0.000 1.046 157 L CA -0.173 54.551 54.840 -0.193 0.000 0.805 157 L CB 0.799 42.777 42.059 -0.135 0.000 1.193 157 L HN 0.517 nan 8.230 nan 0.000 0.426 158 K N 4.016 124.190 120.400 -0.377 0.000 2.207 158 K HA 0.788 5.107 4.320 -0.002 0.000 0.255 158 K C -0.282 176.112 176.600 -0.343 0.000 0.941 158 K CA -0.557 55.451 56.287 -0.464 0.000 0.825 158 K CB 1.892 33.781 32.500 -1.018 0.000 1.119 158 K HN 0.802 nan 8.250 nan 0.000 0.430 159 G N 1.331 110.050 108.800 -0.134 0.000 2.591 159 G HA2 0.572 4.531 3.960 -0.002 0.000 0.306 159 G HA3 0.572 4.531 3.960 -0.002 0.000 0.306 159 G C -1.156 173.691 174.900 -0.089 0.000 1.334 159 G CA -0.485 44.568 45.100 -0.079 0.000 0.981 159 G HN 0.448 nan 8.290 nan 0.000 0.491 160 E N 0.466 120.612 120.200 -0.090 0.000 2.248 160 E HA 0.596 4.945 4.350 -0.002 0.000 0.267 160 E C -0.871 175.634 176.600 -0.158 0.000 0.877 160 E CA -0.582 55.763 56.400 -0.091 0.000 0.759 160 E CB 2.811 32.492 29.700 -0.031 0.000 1.182 160 E HN 0.431 nan 8.360 nan 0.000 0.418 161 I N 1.403 121.881 120.570 -0.154 0.000 2.722 161 I HA 0.328 4.497 4.170 -0.002 0.000 0.295 161 I C -0.642 175.402 176.117 -0.121 0.000 1.161 161 I CA -1.051 60.146 61.300 -0.173 0.000 1.032 161 I CB 2.134 40.013 38.000 -0.202 0.000 1.244 161 I HN 0.196 nan 8.210 nan 0.000 0.421 162 K N 7.346 127.708 120.400 -0.062 0.000 2.354 162 K HA 0.514 4.833 4.320 -0.002 0.000 0.257 162 K C -1.109 175.486 176.600 -0.007 0.000 1.062 162 K CA -0.352 55.924 56.287 -0.018 0.000 0.971 162 K CB 0.711 33.246 32.500 0.057 0.000 1.305 162 K HN 0.698 nan 8.250 nan 0.000 0.449 163 M N 3.229 122.802 119.600 -0.046 0.000 2.249 163 M HA 0.311 4.790 4.480 -0.002 0.000 0.351 163 M C 0.223 176.676 176.300 0.254 0.000 1.180 163 M CA -0.325 54.992 55.300 0.028 0.000 1.127 163 M CB 1.302 33.764 32.600 -0.230 0.000 1.546 163 M HN 0.324 nan 8.290 nan 0.000 0.461 164 R N 2.889 123.625 120.500 0.393 0.000 2.451 164 R HA 0.525 4.864 4.340 -0.002 0.000 0.307 164 R C -2.022 174.564 176.300 0.477 0.000 0.965 164 R CA -0.751 55.568 56.100 0.364 0.000 0.865 164 R CB 1.184 31.581 30.300 0.161 0.000 1.174 164 R HN 0.617 nan 8.270 nan 0.000 0.455 165 L N 4.214 125.616 121.223 0.299 0.000 2.275 165 L HA 0.408 4.747 4.340 -0.002 0.000 0.288 165 L C -0.593 176.348 176.870 0.119 0.000 1.046 165 L CA -0.160 54.655 54.840 -0.042 0.000 0.805 165 L CB 1.247 43.092 42.059 -0.357 0.000 1.193 165 L HN 0.588 nan 8.230 nan 0.000 0.426 166 K N 5.556 125.983 120.400 0.045 0.000 2.350 166 K HA 0.332 4.651 4.320 -0.002 0.000 0.279 166 K C -0.832 175.701 176.600 -0.113 0.000 1.027 166 K CA -0.140 56.104 56.287 -0.072 0.000 0.969 166 K CB 0.598 33.066 32.500 -0.052 0.000 0.954 166 K HN 0.553 nan 8.250 nan 0.000 0.474 167 L N 3.395 124.520 121.223 -0.163 0.000 2.325 167 L HA 0.195 4.534 4.340 -0.002 0.000 0.279 167 L C 1.395 178.196 176.870 -0.114 0.000 1.054 167 L CA -0.473 54.296 54.840 -0.118 0.000 0.804 167 L CB 1.302 43.304 42.059 -0.095 0.000 1.200 167 L HN 0.619 nan 8.230 nan 0.000 0.436 168 K N 0.240 120.584 120.400 -0.093 0.000 2.074 168 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 168 K C 0.186 176.747 176.600 -0.064 0.000 1.048 168 K CA 1.223 57.468 56.287 -0.069 0.000 0.926 168 K CB 0.040 32.503 32.500 -0.062 0.000 0.713 168 K HN 0.484 nan 8.250 nan 0.000 0.444 169 D N -0.047 120.312 120.400 -0.069 0.000 2.456 169 D HA 0.088 4.727 4.640 -0.002 0.000 0.219 169 D C 0.688 176.948 176.300 -0.067 0.000 1.126 169 D CA 0.024 53.990 54.000 -0.055 0.000 0.890 169 D CB 0.817 41.591 40.800 -0.043 0.000 1.025 169 D HN 0.308 nan 8.370 nan 0.000 0.511 170 G N 3.217 111.974 108.800 -0.071 0.000 3.990 170 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.302 170 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.302 170 G C 0.900 175.713 174.900 -0.144 0.000 0.961 170 G CA 1.121 46.166 45.100 -0.092 0.000 0.600 170 G HN 0.570 nan 8.290 nan 0.000 0.773 171 G N -1.677 107.050 108.800 -0.122 0.000 2.510 171 G HA2 0.575 4.534 3.960 -0.002 0.000 0.280 171 G HA3 0.575 4.534 3.960 -0.002 0.000 0.280 171 G C -0.590 174.149 174.900 -0.268 0.000 1.386 171 G CA -0.607 44.435 45.100 -0.096 0.000 1.047 171 G HN 0.512 nan 8.290 nan 0.000 0.527 172 H N -2.847 116.277 119.070 0.091 0.000 2.865 172 H HA 0.518 5.074 4.556 -0.001 0.000 0.372 172 H C -1.787 173.669 175.328 0.214 0.000 1.173 172 H CA -0.398 55.727 56.048 0.128 0.000 1.147 172 H CB 2.398 32.228 29.762 0.113 0.000 1.805 172 H HN 0.487 nan 8.280 nan 0.000 0.553 173 Y N 1.383 121.811 120.300 0.213 0.000 2.331 173 Y HA 0.326 4.876 4.550 -0.000 0.000 0.326 173 Y C -1.648 174.413 175.900 0.269 0.000 1.020 173 Y CA -0.944 57.276 58.100 0.200 0.000 1.136 173 Y CB 0.982 39.526 38.460 0.140 0.000 1.157 173 Y HN 0.628 nan 8.280 nan 0.000 0.444 174 D N 4.116 124.522 120.400 0.009 0.000 2.268 174 D HA 0.761 5.400 4.640 -0.002 0.000 0.249 174 D C -1.007 175.178 176.300 -0.193 0.000 1.008 174 D CA -0.190 53.796 54.000 -0.023 0.000 0.939 174 D CB 1.990 42.803 40.800 0.022 0.000 1.170 174 D HN 0.675 nan 8.370 nan 0.000 0.468 175 A N 1.089 123.793 122.820 -0.194 0.000 2.422 175 A HA 0.448 4.766 4.320 -0.002 0.000 0.302 175 A C -0.778 176.644 177.584 -0.269 0.000 1.041 175 A CA -0.746 51.030 52.037 -0.434 0.000 0.708 175 A CB 1.484 19.892 19.000 -0.987 0.000 1.257 175 A HN 0.297 nan 8.150 nan 0.000 0.414 176 E N 1.467 121.524 120.200 -0.239 0.000 2.115 176 E HA 0.445 4.794 4.350 -0.002 0.000 0.282 176 E C -0.928 175.559 176.600 -0.188 0.000 0.987 176 E CA -0.137 56.168 56.400 -0.158 0.000 0.797 176 E CB 1.610 31.248 29.700 -0.103 0.000 1.086 176 E HN 0.362 nan 8.360 nan 0.000 0.397 177 V N 4.083 123.891 119.914 -0.177 0.000 2.495 177 V HA 0.413 4.532 4.120 -0.002 0.000 0.298 177 V C -0.024 175.987 176.094 -0.139 0.000 1.031 177 V CA -0.794 61.399 62.300 -0.178 0.000 0.871 177 V CB 1.803 33.491 31.823 -0.226 0.000 0.988 177 V HN 0.442 nan 8.190 nan 0.000 0.432 178 K N 2.714 123.040 120.400 -0.123 0.000 2.443 178 K HA 0.765 5.084 4.320 -0.002 0.000 0.252 178 K C -1.110 175.401 176.600 -0.148 0.000 0.933 178 K CA -0.629 55.591 56.287 -0.112 0.000 0.792 178 K CB 2.563 35.019 32.500 -0.073 0.000 1.185 178 K HN 0.718 nan 8.250 nan 0.000 0.425 179 T N 0.777 115.202 114.554 -0.215 0.000 2.909 179 T HA 0.387 4.736 4.350 -0.002 0.000 0.299 179 T C -0.715 173.712 174.700 -0.456 0.000 1.073 179 T CA -0.633 61.238 62.100 -0.382 0.000 0.999 179 T CB 1.977 70.437 68.868 -0.680 0.000 1.098 179 T HN 0.350 nan 8.240 nan 0.000 0.477 180 T N 2.572 116.859 114.554 -0.444 0.000 2.792 180 T HA 0.559 4.908 4.350 -0.002 0.000 0.280 180 T C -1.362 173.156 174.700 -0.304 0.000 0.990 180 T CA -0.477 61.447 62.100 -0.294 0.000 0.960 180 T CB 0.286 69.077 68.868 -0.128 0.000 0.939 180 T HN 0.441 nan 8.240 nan 0.000 0.439 181 Y N 2.017 122.359 120.300 0.069 0.000 2.341 181 Y HA 0.600 5.149 4.550 -0.002 0.000 0.338 181 Y C 0.337 176.371 175.900 0.224 0.000 0.965 181 Y CA -0.985 57.228 58.100 0.189 0.000 1.108 181 Y CB 1.560 40.050 38.460 0.050 0.000 1.180 181 Y HN 0.374 nan 8.280 nan 0.000 0.458 182 K N 2.286 122.924 120.400 0.398 0.000 2.507 182 K HA 0.797 5.116 4.320 -0.002 0.000 0.252 182 K C -0.811 175.919 176.600 0.216 0.000 0.943 182 K CA -0.652 55.818 56.287 0.305 0.000 0.808 182 K CB 1.207 33.815 32.500 0.180 0.000 1.142 182 K HN 0.823 nan 8.250 nan 0.000 0.426 183 A N 3.366 126.222 122.820 0.060 0.000 2.445 183 A HA 0.119 4.438 4.320 -0.002 0.000 0.242 183 A C 0.468 178.036 177.584 -0.026 0.000 1.075 183 A CA 0.087 52.038 52.037 -0.143 0.000 0.777 183 A CB 0.379 19.110 19.000 -0.448 0.000 1.013 183 A HN 0.960 nan 8.150 nan 0.000 0.493 184 K N 0.937 121.303 120.400 -0.056 0.000 2.155 184 K HA 0.033 4.352 4.320 -0.002 0.000 0.203 184 K C 0.941 177.525 176.600 -0.027 0.000 1.052 184 K CA 1.814 58.080 56.287 -0.035 0.000 0.948 184 K CB -0.162 32.308 32.500 -0.050 0.000 0.728 184 K HN 0.744 nan 8.250 nan 0.000 0.448 185 K N 1.765 122.137 120.400 -0.047 0.000 2.375 185 K HA 0.349 4.668 4.320 -0.002 0.000 0.249 185 K C -2.955 173.635 176.600 -0.017 0.000 0.942 185 K CA -2.342 53.930 56.287 -0.025 0.000 0.806 185 K CB 0.539 33.022 32.500 -0.027 0.000 1.227 185 K HN -0.204 nan 8.250 nan 0.000 0.430 186 P HA 0.278 nan 4.420 nan 0.000 0.271 186 P C -0.337 176.992 177.300 0.048 0.000 1.226 186 P CA -0.195 62.940 63.100 0.059 0.000 0.765 186 P CB 0.542 32.275 31.700 0.055 0.000 0.835 187 V N 0.453 120.426 119.914 0.098 0.000 3.130 187 V HA 0.437 4.555 4.120 -0.002 0.000 0.310 187 V C -0.232 175.984 176.094 0.203 0.000 1.158 187 V CA -1.358 60.992 62.300 0.082 0.000 1.029 187 V CB 1.746 33.551 31.823 -0.030 0.000 1.057 187 V HN 0.433 nan 8.190 nan 0.000 0.436 188 Q N 1.240 121.122 119.800 0.136 0.000 2.239 188 Q HA 0.291 4.630 4.340 -0.002 0.000 0.286 188 Q C -0.890 175.191 176.000 0.135 0.000 1.102 188 Q CA 0.064 55.931 55.803 0.106 0.000 0.936 188 Q CB 0.369 29.135 28.738 0.046 0.000 1.127 188 Q HN 0.699 nan 8.270 nan 0.000 0.380 189 L N 7.271 128.478 121.223 -0.025 0.000 2.418 189 L HA 0.438 4.777 4.340 -0.002 0.000 0.265 189 L C -1.770 175.021 176.870 -0.132 0.000 1.143 189 L CA -1.721 52.969 54.840 -0.251 0.000 0.809 189 L CB 0.679 42.529 42.059 -0.349 0.000 1.124 189 L HN 0.672 nan 8.230 nan 0.000 0.456 190 P HA 0.279 nan 4.420 nan 0.000 0.297 190 P C -0.383 176.908 177.300 -0.015 0.000 1.307 190 P CA -0.428 62.619 63.100 -0.089 0.000 0.773 190 P CB 0.773 32.393 31.700 -0.133 0.000 1.265 191 G N -1.224 107.593 108.800 0.028 0.000 2.531 191 G HA2 0.518 4.477 3.960 -0.002 0.000 0.281 191 G HA3 0.518 4.477 3.960 -0.002 0.000 0.281 191 G C -0.575 174.448 174.900 0.206 0.000 1.382 191 G CA -0.470 44.685 45.100 0.092 0.000 1.045 191 G HN 0.636 nan 8.290 nan 0.000 0.533 192 A N -1.056 121.889 122.820 0.207 0.000 2.407 192 A HA 0.673 4.992 4.320 -0.002 0.000 0.248 192 A C -0.468 177.325 177.584 0.349 0.000 1.082 192 A CA 0.141 52.327 52.037 0.247 0.000 0.785 192 A CB -0.251 18.842 19.000 0.155 0.000 1.020 192 A HN 1.510 nan 8.150 nan 0.000 0.489 193 Y N -1.339 118.981 120.300 0.034 0.000 2.895 193 Y HA 0.748 5.297 4.550 -0.002 0.000 0.339 193 Y C -1.321 174.554 175.900 -0.042 0.000 1.363 193 Y CA -1.557 56.543 58.100 0.000 0.000 1.085 193 Y CB 0.978 39.404 38.460 -0.058 0.000 1.500 193 Y HN 0.486 nan 8.280 nan 0.000 0.442 194 I N 2.167 122.657 120.570 -0.132 0.000 2.608 194 I HA 0.537 4.706 4.170 -0.002 0.000 0.295 194 I C -1.286 174.677 176.117 -0.258 0.000 1.049 194 I CA -1.350 59.789 61.300 -0.268 0.000 1.063 194 I CB 2.288 40.218 38.000 -0.118 0.000 1.248 194 I HN 0.450 nan 8.210 nan 0.000 0.424 195 V N 3.861 123.577 119.914 -0.329 0.000 2.384 195 V HA 0.485 4.604 4.120 -0.002 0.000 0.287 195 V C 0.529 176.518 176.094 -0.175 0.000 1.020 195 V CA -0.540 61.615 62.300 -0.241 0.000 0.850 195 V CB 1.523 33.173 31.823 -0.289 0.000 0.987 195 V HN 0.914 nan 8.190 nan 0.000 0.436 196 G N 5.380 114.114 108.800 -0.111 0.000 2.325 196 G HA2 0.691 4.649 3.960 -0.002 0.000 0.298 196 G HA3 0.691 4.649 3.960 -0.002 0.000 0.298 196 G C -0.767 174.095 174.900 -0.064 0.000 1.134 196 G CA -0.234 44.826 45.100 -0.067 0.000 0.876 196 G HN 0.606 nan 8.290 nan 0.000 0.452 197 I N 1.079 121.613 120.570 -0.059 0.000 2.689 197 I HA 0.521 4.690 4.170 -0.002 0.000 0.299 197 I C -0.427 175.689 176.117 -0.003 0.000 1.059 197 I CA -1.116 60.152 61.300 -0.053 0.000 1.055 197 I CB 2.869 40.808 38.000 -0.103 0.000 1.243 197 I HN 0.321 nan 8.210 nan 0.000 0.425 198 K N 5.790 126.206 120.400 0.027 0.000 2.565 198 K HA 0.588 4.907 4.320 -0.002 0.000 0.249 198 K C -2.145 174.519 176.600 0.106 0.000 0.958 198 K CA -0.324 56.017 56.287 0.090 0.000 0.806 198 K CB 1.441 34.017 32.500 0.126 0.000 1.194 198 K HN 0.593 nan 8.250 nan 0.000 0.434 199 L N 3.499 124.808 121.223 0.144 0.000 2.365 199 L HA 0.639 4.978 4.340 -0.002 0.000 0.273 199 L C -1.400 175.623 176.870 0.255 0.000 1.000 199 L CA -0.457 54.485 54.840 0.171 0.000 0.819 199 L CB 1.759 43.902 42.059 0.140 0.000 1.284 199 L HN 0.796 nan 8.230 nan 0.000 0.418 200 D N 4.694 125.246 120.400 0.253 0.000 2.819 200 D HA 0.394 5.033 4.640 -0.002 0.000 0.232 200 D C -0.562 175.855 176.300 0.196 0.000 1.160 200 D CA -0.331 53.808 54.000 0.231 0.000 0.858 200 D CB 3.060 43.982 40.800 0.204 0.000 1.610 200 D HN 0.382 nan 8.370 nan 0.000 0.481 201 I N 1.728 122.393 120.570 0.159 0.000 2.379 201 I HA 0.006 4.175 4.170 -0.002 0.000 0.290 201 I C 1.867 178.027 176.117 0.072 0.000 1.063 201 I CA 0.129 61.486 61.300 0.094 0.000 1.351 201 I CB 1.081 39.120 38.000 0.066 0.000 1.410 201 I HN 0.431 nan 8.210 nan 0.000 0.505 202 T N 0.633 115.216 114.554 0.047 0.000 3.057 202 T HA 0.080 4.428 4.350 -0.002 0.000 0.254 202 T C 0.584 175.261 174.700 -0.039 0.000 1.094 202 T CA 0.180 62.289 62.100 0.016 0.000 1.088 202 T CB 0.154 69.036 68.868 0.023 0.000 0.934 202 T HN 0.588 nan 8.240 nan 0.000 0.497 203 S N 0.656 116.317 115.700 -0.064 0.000 2.552 203 S HA 0.588 5.057 4.470 -0.002 0.000 0.272 203 S C -1.466 173.039 174.600 -0.158 0.000 1.150 203 S CA -0.833 57.276 58.200 -0.152 0.000 0.849 203 S CB 1.506 64.617 63.200 -0.148 0.000 1.113 203 S HN 0.911 nan 8.310 nan 0.000 0.458 204 H N -0.021 118.883 119.070 -0.278 0.000 3.042 204 H HA 0.713 5.268 4.556 -0.002 0.000 0.346 204 H C -0.864 174.250 175.328 -0.358 0.000 1.294 204 H CA -0.825 54.988 56.048 -0.392 0.000 1.141 204 H CB 0.382 29.788 29.762 -0.594 0.000 1.872 204 H HN 0.734 nan 8.280 nan 0.000 0.541 205 N N 0.067 118.664 118.700 -0.172 0.000 2.458 205 N HA 0.226 4.965 4.740 -0.002 0.000 0.271 205 N C 1.167 176.632 175.510 -0.074 0.000 1.210 205 N CA 0.057 53.023 53.050 -0.139 0.000 0.978 205 N CB 0.171 38.613 38.487 -0.075 0.000 1.206 205 N HN 0.995 nan 8.380 nan 0.000 0.536 206 E N 0.274 120.444 120.200 -0.051 0.000 2.108 206 E HA -0.277 4.072 4.350 -0.002 0.000 0.203 206 E C 0.860 177.529 176.600 0.116 0.000 1.022 206 E CA 2.216 58.626 56.400 0.015 0.000 0.823 206 E CB -1.191 28.518 29.700 0.015 0.000 0.744 206 E HN 0.900 nan 8.360 nan 0.000 0.456 207 D N -2.649 117.828 120.400 0.128 0.000 2.342 207 D HA 0.053 4.692 4.640 -0.002 0.000 0.221 207 D C -0.400 176.102 176.300 0.338 0.000 1.101 207 D CA -0.228 53.899 54.000 0.212 0.000 0.837 207 D CB -0.640 40.230 40.800 0.117 0.000 0.938 207 D HN 0.505 nan 8.370 nan 0.000 0.508 208 Y N 0.097 120.439 120.300 0.070 0.000 3.825 208 Y HA -0.283 4.266 4.550 -0.002 0.000 0.221 208 Y C 1.514 177.545 175.900 0.217 0.000 1.195 208 Y CA 0.954 59.098 58.100 0.073 0.000 1.699 208 Y CB -2.797 35.698 38.460 0.058 0.000 1.531 208 Y HN 0.307 nan 8.280 nan 0.000 0.640 209 T N -3.189 111.514 114.554 0.249 0.000 3.107 209 T HA 0.402 4.750 4.350 -0.002 0.000 0.249 209 T C 0.488 175.309 174.700 0.201 0.000 1.096 209 T CA 0.282 62.532 62.100 0.250 0.000 1.012 209 T CB 0.662 69.623 68.868 0.153 0.000 0.977 209 T HN 0.287 nan 8.240 nan 0.000 0.527 210 I N 2.179 122.792 120.570 0.071 0.000 2.571 210 I HA 0.544 4.713 4.170 -0.002 0.000 0.289 210 I C -0.951 175.037 176.117 -0.215 0.000 1.115 210 I CA -1.333 59.944 61.300 -0.038 0.000 1.045 210 I CB 2.432 40.411 38.000 -0.034 0.000 1.238 210 I HN 0.066 nan 8.210 nan 0.000 0.424 211 V N 2.674 122.357 119.914 -0.386 0.000 3.078 211 V HA 0.680 4.799 4.120 -0.002 0.000 0.311 211 V C -0.946 174.959 176.094 -0.316 0.000 1.138 211 V CA -0.511 61.502 62.300 -0.477 0.000 1.007 211 V CB 2.605 33.875 31.823 -0.922 0.000 1.045 211 V HN 0.792 nan 8.190 nan 0.000 0.432 212 E N 2.916 122.992 120.200 -0.207 0.000 2.222 212 E HA 0.742 5.090 4.350 -0.002 0.000 0.267 212 E C -1.324 175.248 176.600 -0.046 0.000 0.884 212 E CA -0.708 55.626 56.400 -0.111 0.000 0.764 212 E CB 2.532 32.189 29.700 -0.071 0.000 1.169 212 E HN 0.694 nan 8.360 nan 0.000 0.413 213 L N 1.950 123.180 121.223 0.013 0.000 2.301 213 L HA 0.619 4.958 4.340 -0.002 0.000 0.264 213 L C -1.135 175.832 176.870 0.162 0.000 1.016 213 L CA -1.273 53.624 54.840 0.095 0.000 0.821 213 L CB 1.327 43.458 42.059 0.120 0.000 1.346 213 L HN 0.563 nan 8.230 nan 0.000 0.429 214 Y N 0.949 121.286 120.300 0.061 0.000 2.433 214 Y HA 0.461 5.010 4.550 -0.002 0.000 0.337 214 Y C -1.060 174.883 175.900 0.073 0.000 1.026 214 Y CA -0.461 57.673 58.100 0.057 0.000 1.037 214 Y CB 1.719 40.206 38.460 0.045 0.000 1.245 214 Y HN 0.559 nan 8.280 nan 0.000 0.443 215 E N 6.418 126.222 120.200 -0.660 0.000 2.314 215 E HA 0.425 4.774 4.350 -0.002 0.000 0.272 215 E C -1.789 174.474 176.600 -0.562 0.000 0.884 215 E CA -1.013 55.147 56.400 -0.401 0.000 0.753 215 E CB 2.211 31.816 29.700 -0.159 0.000 1.213 215 E HN 0.878 nan 8.360 nan 0.000 0.432 216 R N 2.236 122.598 120.500 -0.229 0.000 2.561 216 R HA 0.745 5.084 4.340 -0.002 0.000 0.297 216 R C -1.879 174.393 176.300 -0.048 0.000 0.969 216 R CA -0.411 55.628 56.100 -0.102 0.000 0.879 216 R CB 1.758 32.105 30.300 0.078 0.000 1.178 216 R HN 0.440 nan 8.270 nan 0.000 0.445 217 A N 3.574 126.367 122.820 -0.044 0.000 2.459 217 A HA 0.441 4.760 4.320 -0.002 0.000 0.296 217 A C -1.515 176.030 177.584 -0.065 0.000 1.039 217 A CA -0.638 51.362 52.037 -0.062 0.000 0.698 217 A CB 1.812 20.758 19.000 -0.089 0.000 1.261 217 A HN 0.804 nan 8.150 nan 0.000 0.405 218 E N 1.823 121.972 120.200 -0.084 0.000 2.275 218 E HA 0.555 4.903 4.350 -0.002 0.000 0.270 218 E C -0.023 176.490 176.600 -0.146 0.000 0.882 218 E CA -0.589 55.747 56.400 -0.105 0.000 0.758 218 E CB 1.836 31.509 29.700 -0.045 0.000 1.195 218 E HN 0.947 nan 8.360 nan 0.000 0.419 219 G N 3.126 111.774 108.800 -0.253 0.000 2.420 219 G HA2 0.570 4.528 3.960 -0.002 0.000 0.284 219 G HA3 0.570 4.528 3.960 -0.002 0.000 0.284 219 G C -0.648 174.194 174.900 -0.097 0.000 1.177 219 G CA -0.455 44.550 45.100 -0.158 0.000 0.841 219 G HN 0.610 nan 8.290 nan 0.000 0.527 220 R N 0.257 120.754 120.500 -0.004 0.000 2.734 220 R HA 0.385 4.724 4.340 -0.002 0.000 0.271 220 R C -1.097 175.175 176.300 -0.047 0.000 1.021 220 R CA -1.083 54.978 56.100 -0.064 0.000 0.893 220 R CB 1.012 31.311 30.300 -0.002 0.000 1.244 220 R HN 0.466 nan 8.270 nan 0.000 0.464 221 H N 0.557 119.679 119.070 0.087 0.000 2.815 221 H HA 0.075 4.630 4.556 -0.002 0.000 0.350 221 H C 0.100 175.479 175.328 0.085 0.000 1.080 221 H CA 0.401 56.505 56.048 0.095 0.000 1.433 221 H CB 1.514 31.309 29.762 0.055 0.000 1.432 221 H HN 0.581 nan 8.280 nan 0.000 0.592 222 S N 0.987 116.828 115.700 0.235 0.000 2.576 222 S HA 0.020 4.489 4.470 -0.002 0.000 0.276 222 S C 1.102 175.781 174.600 0.131 0.000 1.339 222 S CA -0.157 58.132 58.200 0.147 0.000 1.039 222 S CB 0.430 63.701 63.200 0.119 0.000 0.902 222 S HN 0.774 nan 8.310 nan 0.000 0.516 223 T N 0.889 115.502 114.554 0.099 0.000 3.206 223 T HA 0.526 4.875 4.350 -0.002 0.000 0.253 223 T C 1.228 175.960 174.700 0.053 0.000 1.042 223 T CA 0.301 62.443 62.100 0.070 0.000 0.931 223 T CB -0.252 68.651 68.868 0.059 0.000 1.029 223 T HN 1.374 nan 8.240 nan 0.000 0.564 224 G N 0.741 109.578 108.800 0.061 0.000 3.031 224 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.198 224 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.198 224 G C 0.537 175.469 174.900 0.053 0.000 1.242 224 G CA -0.332 44.795 45.100 0.045 0.000 0.878 224 G HN 0.925 nan 8.290 nan 0.000 0.493 225 G N 0.126 108.969 108.800 0.072 0.000 2.340 225 G HA2 0.483 4.442 3.960 -0.002 0.000 0.245 225 G HA3 0.483 4.442 3.960 -0.002 0.000 0.245 225 G C 0.641 175.627 174.900 0.143 0.000 1.294 225 G CA 0.545 45.706 45.100 0.101 0.000 0.896 225 G HN 0.272 nan 8.290 nan 0.000 0.522 226 M N 1.164 120.838 119.600 0.124 0.000 2.193 226 M HA 0.155 4.634 4.480 -0.002 0.000 0.365 226 M C 0.558 176.919 176.300 0.101 0.000 0.877 226 M CA 0.029 55.374 55.300 0.075 0.000 1.077 226 M CB 0.843 33.445 32.600 0.004 0.000 1.967 226 M HN 0.647 nan 8.290 nan 0.000 0.668 227 D N 0.575 121.076 120.400 0.170 0.000 3.093 227 D HA 0.117 4.756 4.640 -0.002 0.000 0.206 227 D C 1.138 177.561 176.300 0.206 0.000 1.512 227 D CA 0.808 54.899 54.000 0.152 0.000 1.420 227 D CB 0.547 41.377 40.800 0.049 0.000 1.166 227 D HN 0.164 nan 8.370 nan 0.000 0.285 228 E N -0.234 120.014 120.200 0.079 0.000 2.447 228 E HA 0.240 4.589 4.350 -0.002 0.000 0.204 228 E C 1.257 177.783 176.600 -0.124 0.000 0.977 228 E CA 0.053 56.438 56.400 -0.025 0.000 0.950 228 E CB 1.308 30.991 29.700 -0.028 0.000 0.975 228 E HN 0.246 nan 8.360 nan 0.000 0.496 229 L N 1.348 122.542 121.223 -0.049 0.000 2.700 229 L HA 0.190 4.529 4.340 -0.002 0.000 0.234 229 L C 0.563 177.398 176.870 -0.058 0.000 1.156 229 L CA -0.499 54.297 54.840 -0.074 0.000 0.946 229 L CB -0.352 41.694 42.059 -0.022 0.000 1.216 229 L HN 0.148 nan 8.230 nan 0.000 0.493 230 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 230 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 230 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 230 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 230 Y HN 0.000 nan 8.280 nan 0.000 0.758