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 1flo_1_C DATA FIRST_RESID 2 DATA SEQUENCE PQFDILCKTP PKVLVRQFVE RFERPSGEKI ALCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYYGQK HQSDITDIVS SLQLQFESXX XXXXXNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGXXXXNKQE YQLLKDNLVR SYNKALKKNA PYSIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNWS DKRASAVART TYTHQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQXX XXXXXSIRYP DATA SEQUENCE AWNGIISQEV LDYLSSYINR RI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.058 0.000 1.155 2 P CA 0.000 63.143 63.100 0.072 0.000 0.800 2 P CB 0.000 31.750 31.700 0.084 0.000 0.726 3 Q N 0.351 120.193 119.800 0.070 0.000 2.152 3 Q HA -0.245 4.091 4.340 -0.006 0.000 0.206 3 Q C 1.428 177.401 176.000 -0.046 0.000 0.985 3 Q CA 1.394 57.215 55.803 0.030 0.000 0.863 3 Q CB -0.426 28.363 28.738 0.085 0.000 0.904 3 Q HN 0.480 nan 8.270 nan 0.000 0.422 4 F N 2.929 122.796 119.950 -0.139 0.000 2.154 4 F HA -0.232 4.292 4.527 -0.006 0.000 0.301 4 F C 1.516 177.138 175.800 -0.296 0.000 1.087 4 F CA 1.880 59.651 58.000 -0.382 0.000 1.274 4 F CB -0.214 38.587 39.000 -0.332 0.000 1.009 4 F HN 0.057 nan 8.300 nan 0.000 0.485 5 D N 0.727 120.982 120.400 -0.242 0.000 2.097 5 D HA -0.206 4.431 4.640 -0.006 0.000 0.195 5 D C 2.518 178.620 176.300 -0.330 0.000 0.989 5 D CA 1.961 55.789 54.000 -0.286 0.000 0.827 5 D CB -0.397 40.352 40.800 -0.086 0.000 0.966 5 D HN 0.375 nan 8.370 nan 0.000 0.456 6 I N 0.781 121.209 120.570 -0.236 0.000 2.118 6 I HA -0.305 3.861 4.170 -0.006 0.000 0.241 6 I C 2.313 178.251 176.117 -0.299 0.000 1.070 6 I CA 0.795 61.971 61.300 -0.206 0.000 1.327 6 I CB -0.285 37.636 38.000 -0.132 0.000 1.034 6 I HN -0.019 nan 8.210 nan 0.000 0.405 7 L N 0.407 121.388 121.223 -0.404 0.000 1.978 7 L HA -0.299 4.038 4.340 -0.006 0.000 0.218 7 L C 2.714 179.245 176.870 -0.565 0.000 1.075 7 L CA 1.875 56.404 54.840 -0.517 0.000 0.767 7 L CB -1.378 40.274 42.059 -0.679 0.000 0.890 7 L HN 0.375 nan 8.230 nan 0.000 0.434 8 C N -0.736 118.158 119.300 -0.678 0.000 2.398 8 C HA -0.233 4.224 4.460 -0.006 0.000 0.279 8 C C 2.743 177.527 174.990 -0.342 0.000 1.250 8 C CA 0.974 59.666 59.018 -0.544 0.000 1.786 8 C CB -1.029 26.363 27.740 -0.579 0.000 2.018 8 C HN 0.487 nan 8.230 nan 0.000 0.494 9 K N -0.834 119.388 120.400 -0.296 0.000 2.137 9 K HA -0.018 4.299 4.320 -0.006 0.000 0.202 9 K C 0.810 177.302 176.600 -0.180 0.000 1.052 9 K CA 0.534 56.703 56.287 -0.198 0.000 0.961 9 K CB -0.198 32.207 32.500 -0.159 0.000 0.741 9 K HN 0.358 nan 8.250 nan 0.000 0.452 10 T N 4.066 118.490 114.554 -0.216 0.000 2.867 10 T HA 0.083 4.429 4.350 -0.006 0.000 0.297 10 T C -2.458 172.138 174.700 -0.174 0.000 0.989 10 T CA -0.989 61.003 62.100 -0.180 0.000 1.159 10 T CB 0.809 69.559 68.868 -0.198 0.000 0.928 10 T HN -0.050 nan 8.240 nan 0.000 0.538 11 P HA 0.176 nan 4.420 nan 0.000 0.271 11 P C -1.905 175.363 177.300 -0.054 0.000 1.218 11 P CA -1.490 61.566 63.100 -0.073 0.000 0.780 11 P CB 0.286 31.960 31.700 -0.043 0.000 0.901 12 P HA -0.259 nan 4.420 nan 0.000 0.210 12 P C 1.436 178.768 177.300 0.054 0.000 1.185 12 P CA 2.071 65.208 63.100 0.062 0.000 0.924 12 P CB -0.234 31.520 31.700 0.090 0.000 0.786 13 K N -0.361 120.061 120.400 0.037 0.000 2.074 13 K HA -0.134 4.182 4.320 -0.006 0.000 0.209 13 K C 1.799 178.418 176.600 0.032 0.000 1.048 13 K CA 1.798 58.106 56.287 0.034 0.000 0.926 13 K CB -1.560 30.954 32.500 0.024 0.000 0.713 13 K HN -0.045 nan 8.250 nan 0.000 0.444 14 V N 1.098 121.021 119.914 0.014 0.000 2.568 14 V HA -0.215 3.902 4.120 -0.006 0.000 0.253 14 V C 2.227 178.332 176.094 0.019 0.000 1.072 14 V CA 1.334 63.638 62.300 0.008 0.000 1.084 14 V CB -0.447 31.366 31.823 -0.017 0.000 0.676 14 V HN 0.280 nan 8.190 nan 0.000 0.469 15 L N 0.287 121.523 121.223 0.022 0.000 2.130 15 L HA 0.019 4.356 4.340 -0.006 0.000 0.200 15 L C 2.549 179.477 176.870 0.097 0.000 1.075 15 L CA 2.032 56.897 54.840 0.040 0.000 0.768 15 L CB -0.604 41.465 42.059 0.016 0.000 0.933 15 L HN 0.331 nan 8.230 nan 0.000 0.451 16 V N -1.978 117.992 119.914 0.093 0.000 2.688 16 V HA -0.252 3.864 4.120 -0.006 0.000 0.256 16 V C 2.546 178.725 176.094 0.142 0.000 1.084 16 V CA 1.863 64.231 62.300 0.113 0.000 1.103 16 V CB -1.020 30.848 31.823 0.074 0.000 0.688 16 V HN 0.487 nan 8.190 nan 0.000 0.480 17 R N 0.177 120.740 120.500 0.105 0.000 2.052 17 R HA -0.098 4.239 4.340 -0.006 0.000 0.224 17 R C 2.599 178.969 176.300 0.116 0.000 1.165 17 R CA 1.795 57.948 56.100 0.089 0.000 0.939 17 R CB -0.508 29.826 30.300 0.057 0.000 0.834 17 R HN 0.621 nan 8.270 nan 0.000 0.435 18 Q N -0.294 119.574 119.800 0.113 0.000 2.197 18 Q HA -0.269 4.068 4.340 -0.006 0.000 0.211 18 Q C 1.956 178.072 176.000 0.194 0.000 0.993 18 Q CA 2.288 58.163 55.803 0.121 0.000 0.883 18 Q CB -0.384 28.416 28.738 0.103 0.000 0.916 18 Q HN 0.404 nan 8.270 nan 0.000 0.418 19 F N 0.482 120.474 119.950 0.071 0.000 2.134 19 F HA -0.206 4.317 4.527 -0.006 0.000 0.299 19 F C 1.908 177.810 175.800 0.169 0.000 1.097 19 F CA 0.980 59.052 58.000 0.119 0.000 1.264 19 F CB 0.218 39.253 39.000 0.058 0.000 1.001 19 F HN -0.160 nan 8.300 nan 0.000 0.479 20 V N -0.233 119.728 119.914 0.078 0.000 3.041 20 V HA -0.180 3.936 4.120 -0.006 0.000 0.260 20 V C 1.515 177.648 176.094 0.065 0.000 1.105 20 V CA 1.437 63.711 62.300 -0.044 0.000 1.125 20 V CB -0.618 31.199 31.823 -0.010 0.000 0.730 20 V HN 0.320 nan 8.190 nan 0.000 0.479 21 E N 0.111 120.361 120.200 0.082 0.000 2.502 21 E HA 0.013 4.360 4.350 -0.006 0.000 0.194 21 E C 1.814 178.430 176.600 0.027 0.000 1.062 21 E CA 0.057 56.492 56.400 0.058 0.000 0.867 21 E CB 0.100 29.829 29.700 0.049 0.000 0.888 21 E HN 0.591 nan 8.360 nan 0.000 0.510 22 R N -0.949 119.569 120.500 0.030 0.000 2.365 22 R HA 0.134 4.471 4.340 -0.006 0.000 0.223 22 R C 0.715 176.742 176.300 -0.455 0.000 0.899 22 R CA 0.113 56.091 56.100 -0.204 0.000 1.059 22 R CB 0.412 30.524 30.300 -0.312 0.000 1.086 22 R HN 0.068 nan 8.270 nan 0.000 0.522 23 F N 0.713 120.495 119.950 -0.281 0.000 2.717 23 F HA 0.140 4.663 4.527 -0.006 0.000 0.297 23 F C 1.920 177.705 175.800 -0.025 0.000 1.113 23 F CA -0.010 57.830 58.000 -0.267 0.000 1.319 23 F CB 0.298 39.005 39.000 -0.489 0.000 1.097 23 F HN 0.022 nan 8.300 nan 0.000 0.595 24 E N 0.340 120.617 120.200 0.128 0.000 2.318 24 E HA -0.056 4.291 4.350 -0.006 0.000 0.193 24 E C 1.336 177.971 176.600 0.058 0.000 0.998 24 E CA 0.387 56.849 56.400 0.103 0.000 0.859 24 E CB -0.021 29.722 29.700 0.072 0.000 0.812 24 E HN 0.052 nan 8.360 nan 0.000 0.492 25 R N 1.553 122.061 120.500 0.014 0.000 3.135 25 R HA 0.278 4.614 4.340 -0.006 0.000 0.343 25 R C -2.570 173.695 176.300 -0.057 0.000 1.227 25 R CA -2.791 53.300 56.100 -0.015 0.000 1.227 25 R CB -0.014 30.271 30.300 -0.024 0.000 1.436 25 R HN -0.021 nan 8.270 nan 0.000 0.595 26 P HA -0.074 nan 4.420 nan 0.000 0.255 26 P C -1.072 176.166 177.300 -0.104 0.000 1.151 26 P CA 0.846 63.912 63.100 -0.056 0.000 0.767 26 P CB 0.531 32.282 31.700 0.085 0.000 0.736 27 S N 1.445 117.022 115.700 -0.205 0.000 2.615 27 S HA 0.611 5.077 4.470 -0.006 0.000 0.269 27 S C 0.761 175.229 174.600 -0.220 0.000 1.161 27 S CA -0.382 57.727 58.200 -0.152 0.000 0.817 27 S CB 1.494 64.638 63.200 -0.093 0.000 1.131 27 S HN 0.319 nan 8.310 nan 0.000 0.467 28 G N -0.565 108.211 108.800 -0.040 0.000 3.141 28 G HA2 0.266 4.223 3.960 -0.006 0.000 0.218 28 G HA3 0.266 4.223 3.960 -0.006 0.000 0.218 28 G C 0.465 175.444 174.900 0.131 0.000 1.170 28 G CA -0.129 45.068 45.100 0.161 0.000 0.769 28 G HN 0.752 nan 8.290 nan 0.000 0.546 29 E N -0.360 119.855 120.200 0.026 0.000 2.330 29 E HA 0.105 4.452 4.350 -0.006 0.000 0.200 29 E C 1.906 178.504 176.600 -0.004 0.000 0.922 29 E CA 0.019 56.435 56.400 0.027 0.000 0.935 29 E CB 0.324 30.034 29.700 0.016 0.000 0.917 29 E HN 0.265 nan 8.360 nan 0.000 0.491 30 K N 0.738 121.100 120.400 -0.064 0.000 2.262 30 K HA 0.046 4.362 4.320 -0.006 0.000 0.200 30 K C 1.821 178.341 176.600 -0.134 0.000 1.049 30 K CA 0.349 56.583 56.287 -0.089 0.000 0.979 30 K CB 0.423 32.850 32.500 -0.121 0.000 0.773 30 K HN -0.011 nan 8.250 nan 0.000 0.474 31 I N 0.893 121.335 120.570 -0.213 0.000 2.585 31 I HA -0.028 4.138 4.170 -0.006 0.000 0.254 31 I C 2.036 178.183 176.117 0.049 0.000 1.129 31 I CA 0.720 61.867 61.300 -0.255 0.000 1.455 31 I CB -0.911 36.722 38.000 -0.612 0.000 1.111 31 I HN 0.048 nan 8.210 nan 0.000 0.433 32 A N 0.347 123.272 122.820 0.176 0.000 2.264 32 A HA 0.036 4.352 4.320 -0.006 0.000 0.207 32 A C 1.931 179.586 177.584 0.119 0.000 1.196 32 A CA 0.839 53.009 52.037 0.221 0.000 0.778 32 A CB -0.589 18.548 19.000 0.228 0.000 0.779 32 A HN 0.464 nan 8.150 nan 0.000 0.483 33 L N -1.621 119.654 121.223 0.088 0.000 2.920 33 L HA 0.039 4.376 4.340 -0.006 0.000 0.257 33 L C 1.913 178.838 176.870 0.092 0.000 1.150 33 L CA 0.321 55.206 54.840 0.076 0.000 0.959 33 L CB 0.104 42.198 42.059 0.057 0.000 1.321 33 L HN 0.566 nan 8.230 nan 0.000 0.555 34 C N -0.575 118.795 119.300 0.116 0.000 2.485 34 C HA 0.239 4.696 4.460 -0.006 0.000 0.283 34 C C 2.725 177.801 174.990 0.142 0.000 1.478 34 C CA -0.174 58.955 59.018 0.184 0.000 1.741 34 C CB -1.335 26.604 27.740 0.332 0.000 1.675 34 C HN 0.466 nan 8.230 nan 0.000 0.573 35 A N 2.300 125.177 122.820 0.094 0.000 1.893 35 A HA -0.178 4.139 4.320 -0.006 0.000 0.222 35 A C 2.667 180.283 177.584 0.053 0.000 1.309 35 A CA 3.514 55.577 52.037 0.043 0.000 0.681 35 A CB -1.581 17.446 19.000 0.045 0.000 0.842 35 A HN 1.234 nan 8.150 nan 0.000 0.468 36 A N -1.120 121.776 122.820 0.126 0.000 1.902 36 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 36 A C 1.937 179.657 177.584 0.227 0.000 1.181 36 A CA 1.834 54.023 52.037 0.254 0.000 0.623 36 A CB -0.585 18.592 19.000 0.295 0.000 0.818 36 A HN 0.711 nan 8.150 nan 0.000 0.443 37 E N -0.773 119.498 120.200 0.118 0.000 2.047 37 E HA -0.172 4.175 4.350 -0.006 0.000 0.191 37 E C 1.938 178.476 176.600 -0.103 0.000 0.987 37 E CA 1.092 57.516 56.400 0.040 0.000 0.799 37 E CB -0.286 29.445 29.700 0.051 0.000 0.752 37 E HN 0.435 nan 8.360 nan 0.000 0.449 38 L N 1.273 122.404 121.223 -0.153 0.000 2.013 38 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 38 L C 2.211 178.954 176.870 -0.211 0.000 1.073 38 L CA 2.026 56.683 54.840 -0.304 0.000 0.753 38 L CB -0.942 40.966 42.059 -0.252 0.000 0.890 38 L HN 0.113 nan 8.230 nan 0.000 0.432 39 T N -1.566 112.970 114.554 -0.029 0.000 2.622 39 T HA -0.303 4.043 4.350 -0.006 0.000 0.266 39 T C 1.687 176.547 174.700 0.268 0.000 1.047 39 T CA 2.003 64.195 62.100 0.153 0.000 1.159 39 T CB -0.753 68.231 68.868 0.194 0.000 0.863 39 T HN 0.483 nan 8.240 nan 0.000 0.422 40 Y N 1.871 122.285 120.300 0.190 0.000 2.193 40 Y HA -0.151 4.395 4.550 -0.006 0.000 0.285 40 Y C 2.002 177.951 175.900 0.082 0.000 1.166 40 Y CA 1.078 59.268 58.100 0.151 0.000 1.181 40 Y CB -0.622 37.867 38.460 0.048 0.000 0.976 40 Y HN 0.159 nan 8.280 nan 0.000 0.520 41 L N -1.414 119.752 121.223 -0.095 0.000 1.961 41 L HA -0.309 4.028 4.340 -0.006 0.000 0.210 41 L C 2.683 179.433 176.870 -0.199 0.000 1.072 41 L CA 1.565 56.253 54.840 -0.253 0.000 0.749 41 L CB -1.208 40.605 42.059 -0.410 0.000 0.889 41 L HN 0.272 nan 8.230 nan 0.000 0.432 42 C N -0.867 118.310 119.300 -0.205 0.000 2.385 42 C HA -0.259 4.198 4.460 -0.006 0.000 0.275 42 C C 2.596 177.579 174.990 -0.012 0.000 1.207 42 C CA 0.549 59.410 59.018 -0.261 0.000 1.760 42 C CB -1.213 26.072 27.740 -0.758 0.000 2.051 42 C HN 0.747 nan 8.230 nan 0.000 0.467 43 W N 1.359 122.663 121.300 0.006 0.000 2.322 43 W HA -0.173 4.484 4.660 -0.006 0.000 0.326 43 W C 2.234 178.788 176.519 0.058 0.000 1.224 43 W CA 1.642 59.067 57.345 0.133 0.000 1.257 43 W CB -0.807 28.674 29.460 0.035 0.000 1.174 43 W HN 0.219 nan 8.180 nan 0.000 0.460 44 M N 0.604 120.278 119.600 0.124 0.000 2.192 44 M HA -0.258 4.219 4.480 -0.006 0.000 0.259 44 M C 2.022 178.285 176.300 -0.061 0.000 1.071 44 M CA 1.537 56.828 55.300 -0.014 0.000 1.082 44 M CB -1.766 30.708 32.600 -0.210 0.000 1.373 44 M HN 0.143 nan 8.290 nan 0.000 0.408 45 I N 0.096 120.619 120.570 -0.077 0.000 2.113 45 I HA -0.287 3.879 4.170 -0.006 0.000 0.238 45 I C 2.458 178.525 176.117 -0.083 0.000 1.070 45 I CA 2.038 63.288 61.300 -0.084 0.000 1.332 45 I CB -0.789 37.149 38.000 -0.104 0.000 1.044 45 I HN 0.385 nan 8.210 nan 0.000 0.402 46 T N -2.867 111.640 114.554 -0.079 0.000 3.023 46 T HA -0.109 4.237 4.350 -0.006 0.000 0.266 46 T C 1.311 175.805 174.700 -0.343 0.000 1.093 46 T CA 1.012 63.013 62.100 -0.165 0.000 1.129 46 T CB -0.423 68.364 68.868 -0.136 0.000 0.899 46 T HN 0.361 nan 8.240 nan 0.000 0.491 47 H N 0.772 119.629 119.070 -0.356 0.000 2.549 47 H HA 0.393 4.945 4.556 -0.006 0.000 0.279 47 H C 0.710 175.926 175.328 -0.186 0.000 1.018 47 H CA -0.391 55.438 56.048 -0.366 0.000 1.175 47 H CB -0.058 29.283 29.762 -0.701 0.000 1.485 47 H HN 0.385 nan 8.280 nan 0.000 0.543 48 N N 0.543 119.211 118.700 -0.053 0.000 2.780 48 N HA -0.173 4.563 4.740 -0.006 0.000 0.247 48 N C 0.804 176.320 175.510 0.010 0.000 1.076 48 N CA 0.994 54.028 53.050 -0.027 0.000 0.688 48 N CB -1.309 37.160 38.487 -0.030 0.000 0.957 48 N HN 0.688 nan 8.380 nan 0.000 0.551 49 G N -1.137 107.675 108.800 0.020 0.000 2.198 49 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.257 49 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.257 49 G C 0.197 175.163 174.900 0.110 0.000 1.042 49 G CA 0.529 45.659 45.100 0.050 0.000 0.791 49 G HN 0.653 nan 8.290 nan 0.000 0.502 50 T N 0.720 115.379 114.554 0.175 0.000 2.882 50 T HA 0.686 5.033 4.350 -0.006 0.000 0.287 50 T C 1.075 176.018 174.700 0.406 0.000 0.992 50 T CA 0.409 62.655 62.100 0.243 0.000 1.076 50 T CB 1.442 70.452 68.868 0.237 0.000 0.961 50 T HN 1.394 nan 8.240 nan 0.000 0.490 51 A N 2.985 125.955 122.820 0.251 0.000 2.504 51 A HA 0.434 4.750 4.320 -0.006 0.000 0.242 51 A C 0.097 177.721 177.584 0.066 0.000 1.100 51 A CA -0.091 52.036 52.037 0.151 0.000 0.786 51 A CB -0.089 18.959 19.000 0.080 0.000 1.050 51 A HN 0.873 nan 8.150 nan 0.000 0.512 52 I N -0.547 119.851 120.570 -0.287 0.000 2.582 52 I HA 0.395 4.562 4.170 -0.006 0.000 0.292 52 I C -0.285 175.594 176.117 -0.398 0.000 1.066 52 I CA -0.753 60.040 61.300 -0.845 0.000 1.053 52 I CB 1.672 38.826 38.000 -1.410 0.000 1.241 52 I HN 0.725 nan 8.210 nan 0.000 0.421 53 K N 5.687 125.835 120.400 -0.421 0.000 2.126 53 K HA 0.279 4.596 4.320 -0.006 0.000 0.257 53 K C 0.765 177.101 176.600 -0.440 0.000 1.007 53 K CA -0.547 55.568 56.287 -0.287 0.000 0.928 53 K CB 1.141 33.505 32.500 -0.226 0.000 1.013 53 K HN 0.589 nan 8.250 nan 0.000 0.473 54 R N 1.298 121.467 120.500 -0.551 0.000 2.097 54 R HA -0.237 4.099 4.340 -0.006 0.000 0.236 54 R C 1.998 177.942 176.300 -0.593 0.000 1.135 54 R CA 2.165 57.643 56.100 -1.036 0.000 0.934 54 R CB -0.419 29.451 30.300 -0.717 0.000 0.846 54 R HN 0.800 nan 8.270 nan 0.000 0.431 55 A N -0.207 122.406 122.820 -0.343 0.000 1.898 55 A HA -0.114 4.202 4.320 -0.006 0.000 0.216 55 A C 2.191 179.636 177.584 -0.232 0.000 1.181 55 A CA 1.975 53.881 52.037 -0.218 0.000 0.620 55 A CB -0.863 18.051 19.000 -0.143 0.000 0.819 55 A HN 0.504 nan 8.150 nan 0.000 0.442 56 T N -0.629 113.742 114.554 -0.305 0.000 2.803 56 T HA -0.144 4.203 4.350 -0.006 0.000 0.269 56 T C 1.529 175.899 174.700 -0.550 0.000 1.052 56 T CA 1.623 63.459 62.100 -0.440 0.000 1.136 56 T CB -0.386 68.171 68.868 -0.518 0.000 0.864 56 T HN 0.561 nan 8.240 nan 0.000 0.467 57 F N 1.667 121.299 119.950 -0.529 0.000 2.074 57 F HA 0.072 4.596 4.527 -0.005 0.000 0.293 57 F C 2.209 177.908 175.800 -0.169 0.000 1.116 57 F CA 1.152 58.941 58.000 -0.352 0.000 1.212 57 F CB -0.421 38.406 39.000 -0.288 0.000 0.998 57 F HN -0.029 nan 8.300 nan 0.000 0.471 58 M N -0.172 119.293 119.600 -0.224 0.000 2.267 58 M HA -0.216 4.260 4.480 -0.006 0.000 0.263 58 M C 2.444 178.603 176.300 -0.235 0.000 1.063 58 M CA 1.650 56.800 55.300 -0.250 0.000 1.090 58 M CB -0.743 31.846 32.600 -0.018 0.000 1.392 58 M HN 0.387 nan 8.290 nan 0.000 0.422 59 S N -0.196 115.400 115.700 -0.173 0.000 2.345 59 S HA -0.116 4.350 4.470 -0.006 0.000 0.219 59 S C 1.767 176.358 174.600 -0.015 0.000 1.031 59 S CA 0.978 59.142 58.200 -0.061 0.000 0.984 59 S CB -0.193 63.009 63.200 0.004 0.000 0.874 59 S HN 0.406 nan 8.310 nan 0.000 0.451 60 Y N 2.727 122.855 120.300 -0.287 0.000 2.333 60 Y HA 0.026 4.573 4.550 -0.005 0.000 0.290 60 Y C 2.574 178.313 175.900 -0.269 0.000 1.144 60 Y CA 0.505 58.439 58.100 -0.276 0.000 1.228 60 Y CB -1.011 37.333 38.460 -0.192 0.000 0.985 60 Y HN 0.425 nan 8.280 nan 0.000 0.542 61 N N -0.136 118.395 118.700 -0.282 0.000 2.080 61 N HA -0.144 4.592 4.740 -0.006 0.000 0.189 61 N C 1.533 176.944 175.510 -0.164 0.000 1.036 61 N CA 1.940 54.783 53.050 -0.346 0.000 0.846 61 N CB -0.098 37.981 38.487 -0.680 0.000 1.015 61 N HN 0.251 nan 8.380 nan 0.000 0.423 62 T N 2.136 116.604 114.554 -0.142 0.000 2.699 62 T HA -0.093 4.254 4.350 -0.006 0.000 0.268 62 T C 2.084 176.746 174.700 -0.063 0.000 1.036 62 T CA 1.173 63.228 62.100 -0.074 0.000 1.147 62 T CB -0.164 68.672 68.868 -0.053 0.000 0.862 62 T HN 0.246 nan 8.240 nan 0.000 0.446 63 I N 0.468 120.968 120.570 -0.115 0.000 2.127 63 I HA -0.165 4.002 4.170 -0.006 0.000 0.241 63 I C 2.366 178.471 176.117 -0.021 0.000 1.075 63 I CA 1.438 62.656 61.300 -0.138 0.000 1.334 63 I CB -0.459 37.317 38.000 -0.374 0.000 1.040 63 I HN 0.225 nan 8.210 nan 0.000 0.405 64 I N 0.371 120.943 120.570 0.002 0.000 2.127 64 I HA -0.333 3.833 4.170 -0.006 0.000 0.241 64 I C 2.707 178.850 176.117 0.044 0.000 1.075 64 I CA 1.502 62.833 61.300 0.051 0.000 1.334 64 I CB -0.431 37.530 38.000 -0.066 0.000 1.040 64 I HN 0.197 nan 8.210 nan 0.000 0.405 65 S N 1.251 116.956 115.700 0.009 0.000 2.393 65 S HA -0.245 4.222 4.470 -0.006 0.000 0.234 65 S C 1.591 176.211 174.600 0.035 0.000 1.064 65 S CA 2.056 60.269 58.200 0.021 0.000 1.088 65 S CB -0.545 62.661 63.200 0.010 0.000 0.939 65 S HN 0.494 nan 8.310 nan 0.000 0.448 66 N N 0.998 119.720 118.700 0.037 0.000 2.416 66 N HA 0.022 4.758 4.740 -0.006 0.000 0.177 66 N C 1.420 176.965 175.510 0.058 0.000 1.036 66 N CA 1.084 54.158 53.050 0.040 0.000 0.901 66 N CB -0.316 38.194 38.487 0.038 0.000 0.976 66 N HN 0.579 nan 8.380 nan 0.000 0.444 67 S N -0.296 115.463 115.700 0.098 0.000 2.557 67 S HA 0.209 4.676 4.470 -0.006 0.000 0.223 67 S C 0.426 175.134 174.600 0.180 0.000 0.969 67 S CA -0.562 57.718 58.200 0.134 0.000 0.927 67 S CB -0.235 63.070 63.200 0.175 0.000 0.806 67 S HN 0.094 nan 8.310 nan 0.000 0.489 68 L N 3.796 125.109 121.223 0.150 0.000 2.410 68 L HA 0.530 4.867 4.340 -0.006 0.000 0.273 68 L C -0.328 176.579 176.870 0.063 0.000 1.144 68 L CA 0.411 55.352 54.840 0.167 0.000 0.863 68 L CB 0.659 42.787 42.059 0.115 0.000 1.140 68 L HN 0.382 nan 8.230 nan 0.000 0.463 69 S N 4.774 120.535 115.700 0.103 0.000 2.689 69 S HA 0.611 5.077 4.470 -0.006 0.000 0.274 69 S C -0.850 173.813 174.600 0.105 0.000 1.176 69 S CA -0.835 57.348 58.200 -0.028 0.000 1.014 69 S CB 0.398 63.607 63.200 0.016 0.000 1.071 69 S HN 0.527 nan 8.310 nan 0.000 0.478 70 F N -0.156 119.895 119.950 0.168 0.000 2.508 70 F HA 0.709 5.233 4.527 -0.005 0.000 0.325 70 F C -0.180 175.720 175.800 0.167 0.000 1.090 70 F CA -1.605 56.525 58.000 0.216 0.000 0.945 70 F CB 0.659 39.804 39.000 0.242 0.000 1.156 70 F HN 0.503 nan 8.300 nan 0.000 0.463 71 D N 3.966 124.639 120.400 0.454 0.000 2.358 71 D HA 0.091 4.728 4.640 -0.006 0.000 0.258 71 D C 1.605 178.048 176.300 0.238 0.000 1.223 71 D CA 0.010 54.155 54.000 0.241 0.000 0.886 71 D CB 0.808 41.655 40.800 0.079 0.000 1.120 71 D HN 0.478 nan 8.370 nan 0.000 0.482 72 I N 3.765 124.471 120.570 0.227 0.000 2.093 72 I HA -0.332 3.835 4.170 -0.006 0.000 0.239 72 I C 1.894 178.031 176.117 0.034 0.000 1.026 72 I CA 1.716 63.121 61.300 0.174 0.000 1.295 72 I CB -1.213 36.852 38.000 0.109 0.000 1.007 72 I HN 0.485 nan 8.210 nan 0.000 0.401 73 V N -3.636 116.255 119.914 -0.039 0.000 3.372 73 V HA 0.318 4.435 4.120 -0.006 0.000 0.304 73 V C 1.220 177.199 176.094 -0.191 0.000 1.530 73 V CA 0.076 62.304 62.300 -0.120 0.000 1.080 73 V CB -0.103 31.677 31.823 -0.071 0.000 0.929 73 V HN 0.339 nan 8.190 nan 0.000 0.455 74 N N 2.044 120.631 118.700 -0.188 0.000 2.373 74 N HA 0.033 4.770 4.740 -0.006 0.000 0.181 74 N C 0.584 175.875 175.510 -0.365 0.000 1.082 74 N CA 0.615 53.543 53.050 -0.204 0.000 0.885 74 N CB 0.136 38.556 38.487 -0.110 0.000 0.977 74 N HN 0.641 nan 8.380 nan 0.000 0.462 75 K N 0.463 120.505 120.400 -0.595 0.000 3.218 75 K HA -0.121 4.196 4.320 -0.006 0.000 0.276 75 K C -0.512 175.809 176.600 -0.464 0.000 1.173 75 K CA 0.575 56.111 56.287 -1.252 0.000 0.812 75 K CB -2.124 29.513 32.500 -1.439 0.000 1.275 75 K HN 0.388 nan 8.250 nan 0.000 0.504 76 S N 0.085 115.747 115.700 -0.063 0.000 2.681 76 S HA 0.869 5.335 4.470 -0.006 0.000 0.299 76 S C -0.308 174.499 174.600 0.346 0.000 1.113 76 S CA -0.943 57.329 58.200 0.120 0.000 1.013 76 S CB 2.589 65.828 63.200 0.064 0.000 1.076 76 S HN 0.313 nan 8.310 nan 0.000 0.534 77 L N 0.818 122.220 121.223 0.297 0.000 2.582 77 L HA 0.569 4.906 4.340 -0.006 0.000 0.257 77 L C -1.791 175.290 176.870 0.352 0.000 0.974 77 L CA -0.381 54.712 54.840 0.422 0.000 0.851 77 L CB 2.007 44.400 42.059 0.556 0.000 1.424 77 L HN 1.101 nan 8.230 nan 0.000 0.412 78 Q N 2.523 122.537 119.800 0.357 0.000 2.633 78 Q HA 0.706 5.043 4.340 -0.006 0.000 0.289 78 Q C -1.678 174.496 176.000 0.290 0.000 0.940 78 Q CA -0.869 55.025 55.803 0.152 0.000 0.785 78 Q CB 2.601 31.377 28.738 0.063 0.000 1.467 78 Q HN 0.503 nan 8.270 nan 0.000 0.401 79 F N -2.665 117.370 119.950 0.142 0.000 2.944 79 F HA 0.575 5.099 4.527 -0.006 0.000 0.324 79 F C -1.893 173.970 175.800 0.106 0.000 1.151 79 F CA -1.331 56.739 58.000 0.116 0.000 0.883 79 F CB 1.046 40.126 39.000 0.133 0.000 1.341 79 F HN 0.389 nan 8.300 nan 0.000 0.456 80 K N 0.679 121.274 120.400 0.324 0.000 2.130 80 K HA 0.589 4.906 4.320 -0.006 0.000 0.268 80 K C -2.069 174.716 176.600 0.309 0.000 0.983 80 K CA -0.859 55.548 56.287 0.199 0.000 0.893 80 K CB 1.845 34.443 32.500 0.162 0.000 1.066 80 K HN 0.714 nan 8.250 nan 0.000 0.450 81 Y N 1.050 121.365 120.300 0.025 0.000 2.390 81 Y HA 0.112 4.658 4.550 -0.006 0.000 0.324 81 Y C -1.087 174.735 175.900 -0.131 0.000 1.151 81 Y CA -0.859 57.220 58.100 -0.035 0.000 1.053 81 Y CB 1.295 39.866 38.460 0.185 0.000 1.277 81 Y HN 0.413 nan 8.280 nan 0.000 0.432 82 K N 5.235 125.180 120.400 -0.759 0.000 1.985 82 K HA 0.186 4.502 4.320 -0.006 0.000 0.234 82 K C -0.839 175.626 176.600 -0.225 0.000 1.140 82 K CA 0.607 56.604 56.287 -0.484 0.000 1.141 82 K CB -0.327 31.782 32.500 -0.651 0.000 1.165 82 K HN 0.577 nan 8.250 nan 0.000 0.301 83 T N 1.103 115.647 114.554 -0.017 0.000 2.923 83 T HA 0.161 4.508 4.350 -0.006 0.000 0.311 83 T C 0.179 174.895 174.700 0.027 0.000 1.183 83 T CA -0.828 61.312 62.100 0.066 0.000 1.020 83 T CB 1.894 70.886 68.868 0.207 0.000 1.165 83 T HN 0.241 nan 8.240 nan 0.000 0.482 84 Q N 0.663 120.468 119.800 0.008 0.000 2.219 84 Q HA 0.231 4.567 4.340 -0.006 0.000 0.209 84 Q C -0.087 175.909 176.000 -0.007 0.000 0.854 84 Q CA 0.337 56.139 55.803 -0.000 0.000 0.960 84 Q CB 0.477 29.212 28.738 -0.006 0.000 1.116 84 Q HN 0.518 nan 8.270 nan 0.000 0.500 85 K N -0.145 120.252 120.400 -0.005 0.000 3.163 85 K HA 0.414 4.731 4.320 -0.006 0.000 0.186 85 K C 0.586 177.183 176.600 -0.005 0.000 1.111 85 K CA -0.128 56.150 56.287 -0.015 0.000 0.918 85 K CB 0.999 33.474 32.500 -0.041 0.000 1.059 85 K HN -0.044 nan 8.250 nan 0.000 0.558 86 A N 0.409 123.230 122.820 0.002 0.000 1.933 86 A HA -0.137 4.180 4.320 -0.006 0.000 0.218 86 A C 1.997 179.576 177.584 -0.008 0.000 1.175 86 A CA 1.835 53.869 52.037 -0.004 0.000 0.628 86 A CB -0.415 18.578 19.000 -0.010 0.000 0.814 86 A HN 0.370 nan 8.150 nan 0.000 0.444 87 T N 0.676 115.228 114.554 -0.003 0.000 2.555 87 T HA -0.193 4.154 4.350 -0.006 0.000 0.264 87 T C 1.808 176.507 174.700 -0.002 0.000 1.083 87 T CA 1.834 63.935 62.100 0.001 0.000 1.179 87 T CB -0.518 68.350 68.868 0.001 0.000 0.863 87 T HN 0.434 nan 8.240 nan 0.000 0.412 88 I N 0.670 121.232 120.570 -0.013 0.000 2.194 88 I HA -0.173 3.994 4.170 -0.006 0.000 0.246 88 I C 2.398 178.498 176.117 -0.028 0.000 1.093 88 I CA 0.976 62.264 61.300 -0.020 0.000 1.355 88 I CB -0.456 37.524 38.000 -0.032 0.000 1.046 88 I HN 0.157 nan 8.210 nan 0.000 0.413 89 L N 0.799 122.000 121.223 -0.036 0.000 2.187 89 L HA -0.205 4.132 4.340 -0.006 0.000 0.213 89 L C 2.466 179.303 176.870 -0.055 0.000 1.100 89 L CA 1.824 56.630 54.840 -0.058 0.000 0.765 89 L CB -0.614 41.408 42.059 -0.061 0.000 0.904 89 L HN 0.186 nan 8.230 nan 0.000 0.437 90 E N -0.030 120.161 120.200 -0.015 0.000 2.006 90 E HA -0.187 4.159 4.350 -0.006 0.000 0.192 90 E C 2.238 178.865 176.600 0.045 0.000 0.993 90 E CA 1.365 57.786 56.400 0.035 0.000 0.808 90 E CB -0.833 28.903 29.700 0.059 0.000 0.764 90 E HN 0.549 nan 8.360 nan 0.000 0.449 91 A N 1.279 124.119 122.820 0.033 0.000 1.997 91 A HA -0.223 4.094 4.320 -0.006 0.000 0.221 91 A C 2.493 180.086 177.584 0.016 0.000 1.172 91 A CA 2.155 54.212 52.037 0.034 0.000 0.645 91 A CB -0.545 18.466 19.000 0.018 0.000 0.813 91 A HN 0.177 nan 8.150 nan 0.000 0.454 92 S N -0.582 115.106 115.700 -0.019 0.000 2.348 92 S HA 0.020 4.486 4.470 -0.006 0.000 0.219 92 S C 1.792 176.349 174.600 -0.071 0.000 1.033 92 S CA 1.166 59.340 58.200 -0.043 0.000 0.974 92 S CB -0.397 62.763 63.200 -0.065 0.000 0.868 92 S HN 0.523 nan 8.310 nan 0.000 0.459 93 L N 1.312 122.448 121.223 -0.146 0.000 2.127 93 L HA -0.148 4.188 4.340 -0.006 0.000 0.211 93 L C 2.432 179.213 176.870 -0.149 0.000 1.089 93 L CA 1.104 55.735 54.840 -0.348 0.000 0.757 93 L CB -0.411 41.195 42.059 -0.754 0.000 0.899 93 L HN 0.215 nan 8.230 nan 0.000 0.434 94 K N 1.201 121.668 120.400 0.113 0.000 2.002 94 K HA -0.166 4.150 4.320 -0.006 0.000 0.209 94 K C 1.628 178.327 176.600 0.166 0.000 1.048 94 K CA 1.544 58.007 56.287 0.294 0.000 0.930 94 K CB -0.117 32.508 32.500 0.208 0.000 0.714 94 K HN 0.014 nan 8.250 nan 0.000 0.438 95 K N 0.481 120.929 120.400 0.080 0.000 2.720 95 K HA -0.038 4.279 4.320 -0.006 0.000 0.206 95 K C 0.948 177.568 176.600 0.033 0.000 1.000 95 K CA 0.307 56.624 56.287 0.049 0.000 1.067 95 K CB -0.055 32.461 32.500 0.028 0.000 0.861 95 K HN 0.238 nan 8.250 nan 0.000 0.492 96 L N -0.822 120.423 121.223 0.035 0.000 2.638 96 L HA 0.153 4.490 4.340 -0.006 0.000 0.195 96 L C 0.199 177.040 176.870 -0.048 0.000 1.065 96 L CA 0.173 55.013 54.840 0.000 0.000 0.859 96 L CB 0.565 42.627 42.059 0.005 0.000 1.269 96 L HN 0.034 nan 8.230 nan 0.000 0.484 97 I N 0.328 120.879 120.570 -0.032 0.000 2.954 97 I HA 0.226 4.392 4.170 -0.006 0.000 0.312 97 I C -1.958 174.228 176.117 0.115 0.000 1.391 97 I CA -1.499 59.734 61.300 -0.111 0.000 0.906 97 I CB 0.652 38.271 38.000 -0.635 0.000 2.079 97 I HN -0.160 nan 8.210 nan 0.000 0.618 98 P HA -0.204 nan 4.420 nan 0.000 0.228 98 P C 1.210 178.595 177.300 0.140 0.000 1.143 98 P CA 0.970 64.148 63.100 0.130 0.000 0.771 98 P CB 0.255 32.006 31.700 0.085 0.000 0.764 99 A N -3.730 119.222 122.820 0.220 0.000 2.308 99 A HA 0.158 4.475 4.320 -0.006 0.000 0.217 99 A C 0.107 177.785 177.584 0.158 0.000 1.216 99 A CA 0.001 52.158 52.037 0.199 0.000 0.864 99 A CB -0.316 18.832 19.000 0.247 0.000 0.902 99 A HN 0.096 nan 8.150 nan 0.000 0.499 100 W N -1.532 119.684 121.300 -0.139 0.000 2.894 100 W HA 0.648 5.304 4.660 -0.006 0.000 0.345 100 W C -0.232 176.065 176.519 -0.371 0.000 1.152 100 W CA -0.786 56.383 57.345 -0.294 0.000 1.089 100 W CB 0.903 30.077 29.460 -0.477 0.000 1.454 100 W HN 0.034 nan 8.180 nan 0.000 0.589 101 E N 1.181 121.289 120.200 -0.153 0.000 2.267 101 E HA 0.433 4.780 4.350 -0.006 0.000 0.248 101 E C -1.622 174.924 176.600 -0.090 0.000 0.899 101 E CA -0.408 55.939 56.400 -0.088 0.000 0.764 101 E CB 0.142 29.830 29.700 -0.020 0.000 1.227 101 E HN 0.133 nan 8.360 nan 0.000 0.421 102 F N 1.750 121.811 119.950 0.185 0.000 2.377 102 F HA 0.557 5.081 4.527 -0.006 0.000 0.328 102 F C 0.713 176.541 175.800 0.048 0.000 1.094 102 F CA -0.601 57.493 58.000 0.157 0.000 1.093 102 F CB 1.728 40.829 39.000 0.169 0.000 1.214 102 F HN 0.247 nan 8.300 nan 0.000 0.518 103 T N 0.748 115.399 114.554 0.162 0.000 2.937 103 T HA 0.549 4.895 4.350 -0.006 0.000 0.297 103 T C -0.893 173.686 174.700 -0.200 0.000 0.991 103 T CA -0.729 61.374 62.100 0.005 0.000 0.990 103 T CB 1.043 69.924 68.868 0.021 0.000 0.991 103 T HN 0.297 nan 8.240 nan 0.000 0.440 104 I N 4.160 124.604 120.570 -0.210 0.000 2.312 104 I HA 0.350 4.517 4.170 -0.006 0.000 0.291 104 I C 0.226 176.242 176.117 -0.167 0.000 1.031 104 I CA -0.863 60.248 61.300 -0.314 0.000 1.293 104 I CB 0.477 38.365 38.000 -0.186 0.000 1.403 104 I HN 0.699 nan 8.210 nan 0.000 0.484 105 I N 8.391 128.861 120.570 -0.166 0.000 2.385 105 I HA 0.316 4.482 4.170 -0.006 0.000 0.294 105 I C -2.097 173.975 176.117 -0.074 0.000 0.988 105 I CA -1.873 59.379 61.300 -0.080 0.000 1.265 105 I CB 1.328 39.306 38.000 -0.038 0.000 1.388 105 I HN 0.251 nan 8.210 nan 0.000 0.480 106 P HA -0.003 nan 4.420 nan 0.000 0.271 106 P C -1.436 175.694 177.300 -0.283 0.000 1.244 106 P CA 0.041 62.975 63.100 -0.275 0.000 0.793 106 P CB 0.337 31.735 31.700 -0.504 0.000 0.984 107 Y N 0.957 120.986 120.300 -0.452 0.000 2.326 107 Y HA 0.372 4.919 4.550 -0.004 0.000 0.331 107 Y C -0.629 175.116 175.900 -0.258 0.000 0.962 107 Y CA -0.429 57.501 58.100 -0.284 0.000 1.167 107 Y CB 0.709 39.068 38.460 -0.169 0.000 1.148 107 Y HN 0.372 nan 8.280 nan 0.000 0.463 108 Y N 3.763 123.830 120.300 -0.389 0.000 2.696 108 Y HA 0.226 4.774 4.550 -0.003 0.000 0.260 108 Y C 1.918 177.502 175.900 -0.528 0.000 1.165 108 Y CA -0.126 57.772 58.100 -0.336 0.000 1.189 108 Y CB 0.805 39.181 38.460 -0.141 0.000 1.180 108 Y HN 0.929 nan 8.280 nan 0.000 0.538 109 G N 0.949 109.116 108.800 -1.056 0.000 2.931 109 G HA2 -0.418 3.539 3.960 -0.006 0.000 0.226 109 G HA3 -0.418 3.539 3.960 -0.006 0.000 0.226 109 G C 1.353 176.015 174.900 -0.397 0.000 1.086 109 G CA 1.814 46.506 45.100 -0.679 0.000 0.734 109 G HN 0.487 nan 8.290 nan 0.000 0.650 110 Q N -0.192 119.399 119.800 -0.348 0.000 2.096 110 Q HA -0.023 4.314 4.340 -0.006 0.000 0.204 110 Q C 0.470 176.236 176.000 -0.391 0.000 0.982 110 Q CA 1.131 56.784 55.803 -0.251 0.000 0.850 110 Q CB -0.059 28.599 28.738 -0.134 0.000 0.901 110 Q HN 0.399 nan 8.270 nan 0.000 0.422 111 K N 1.071 121.163 120.400 -0.513 0.000 2.545 111 K HA 0.387 4.704 4.320 -0.006 0.000 0.252 111 K C -1.349 174.958 176.600 -0.488 0.000 0.948 111 K CA -0.480 55.537 56.287 -0.450 0.000 0.827 111 K CB 1.777 34.142 32.500 -0.225 0.000 1.128 111 K HN 0.065 nan 8.250 nan 0.000 0.429 112 H N 1.784 120.841 119.070 -0.021 0.000 2.609 112 H HA 0.200 4.753 4.556 -0.006 0.000 0.344 112 H C -0.498 174.826 175.328 -0.006 0.000 1.040 112 H CA -0.717 55.327 56.048 -0.006 0.000 1.216 112 H CB 1.716 31.482 29.762 0.007 0.000 1.529 112 H HN 0.427 nan 8.280 nan 0.000 0.519 113 Q N 1.596 121.458 119.800 0.102 0.000 2.314 113 Q HA 0.342 4.678 4.340 -0.006 0.000 0.258 113 Q C -0.009 176.026 176.000 0.058 0.000 0.954 113 Q CA -0.214 55.620 55.803 0.052 0.000 0.890 113 Q CB 1.157 29.911 28.738 0.027 0.000 1.210 113 Q HN 0.532 nan 8.270 nan 0.000 0.410 114 S N 0.875 116.600 115.700 0.042 0.000 2.758 114 S HA 0.235 4.702 4.470 -0.006 0.000 0.292 114 S C -0.517 174.097 174.600 0.024 0.000 1.131 114 S CA -0.880 57.341 58.200 0.036 0.000 0.997 114 S CB 1.013 64.235 63.200 0.035 0.000 1.111 114 S HN 0.568 nan 8.310 nan 0.000 0.552 115 D N -0.219 120.193 120.400 0.020 0.000 2.255 115 D HA 0.208 4.845 4.640 -0.006 0.000 0.249 115 D C 0.971 177.278 176.300 0.011 0.000 1.078 115 D CA -0.407 53.601 54.000 0.014 0.000 0.896 115 D CB 0.900 41.708 40.800 0.013 0.000 1.194 115 D HN 0.193 nan 8.370 nan 0.000 0.429 116 I N 2.387 122.961 120.570 0.007 0.000 2.113 116 I HA -0.347 3.820 4.170 -0.006 0.000 0.242 116 I C 2.671 178.790 176.117 0.003 0.000 1.064 116 I CA 1.845 63.147 61.300 0.003 0.000 1.320 116 I CB -1.174 36.826 38.000 -0.000 0.000 1.028 116 I HN 0.605 nan 8.210 nan 0.000 0.406 117 T N -2.631 111.925 114.554 0.004 0.000 2.929 117 T HA -0.163 4.183 4.350 -0.006 0.000 0.271 117 T C 1.603 176.307 174.700 0.007 0.000 1.085 117 T CA 1.464 63.566 62.100 0.003 0.000 1.125 117 T CB -0.362 68.508 68.868 0.004 0.000 0.874 117 T HN 0.261 nan 8.240 nan 0.000 0.494 118 D N 1.272 121.679 120.400 0.011 0.000 2.146 118 D HA 0.164 4.801 4.640 -0.006 0.000 0.209 118 D C 2.170 178.480 176.300 0.017 0.000 0.973 118 D CA 0.576 54.585 54.000 0.016 0.000 0.860 118 D CB -0.290 40.521 40.800 0.019 0.000 1.015 118 D HN 0.387 nan 8.370 nan 0.000 0.465 119 I N 0.734 121.313 120.570 0.015 0.000 2.118 119 I HA -0.265 3.902 4.170 -0.006 0.000 0.241 119 I C 2.431 178.555 176.117 0.012 0.000 1.070 119 I CA 0.798 62.106 61.300 0.014 0.000 1.327 119 I CB -0.389 37.617 38.000 0.011 0.000 1.034 119 I HN -0.097 nan 8.210 nan 0.000 0.405 120 V N 1.246 121.163 119.914 0.005 0.000 2.287 120 V HA -0.310 3.807 4.120 -0.006 0.000 0.248 120 V C 2.707 178.803 176.094 0.004 0.000 1.053 120 V CA 2.324 64.624 62.300 -0.001 0.000 1.027 120 V CB -1.105 30.712 31.823 -0.009 0.000 0.646 120 V HN 0.632 nan 8.190 nan 0.000 0.447 121 S N 0.240 115.945 115.700 0.009 0.000 2.374 121 S HA -0.261 4.206 4.470 -0.006 0.000 0.227 121 S C 2.042 176.657 174.600 0.025 0.000 1.037 121 S CA 1.953 60.161 58.200 0.015 0.000 1.024 121 S CB -0.790 62.419 63.200 0.016 0.000 0.861 121 S HN 0.538 nan 8.310 nan 0.000 0.456 122 S N 2.616 118.332 115.700 0.027 0.000 2.343 122 S HA 0.047 4.513 4.470 -0.006 0.000 0.219 122 S C 1.908 176.536 174.600 0.046 0.000 1.033 122 S CA 1.500 59.721 58.200 0.035 0.000 1.014 122 S CB -0.835 62.385 63.200 0.032 0.000 0.915 122 S HN 0.460 nan 8.310 nan 0.000 0.435 123 L N 1.299 122.546 121.223 0.041 0.000 2.034 123 L HA -0.275 4.062 4.340 -0.006 0.000 0.217 123 L C 2.860 179.781 176.870 0.085 0.000 1.077 123 L CA 1.829 56.702 54.840 0.055 0.000 0.769 123 L CB -0.682 41.394 42.059 0.029 0.000 0.890 123 L HN 0.336 nan 8.230 nan 0.000 0.435 124 Q N 0.158 119.987 119.800 0.049 0.000 2.096 124 Q HA -0.229 4.108 4.340 -0.006 0.000 0.204 124 Q C 1.994 178.072 176.000 0.130 0.000 0.982 124 Q CA 1.753 57.590 55.803 0.056 0.000 0.850 124 Q CB -0.434 28.308 28.738 0.008 0.000 0.901 124 Q HN 0.354 nan 8.270 nan 0.000 0.422 125 L N 0.551 121.828 121.223 0.091 0.000 1.955 125 L HA -0.225 4.111 4.340 -0.006 0.000 0.213 125 L C 2.221 179.151 176.870 0.101 0.000 1.072 125 L CA 2.267 57.158 54.840 0.085 0.000 0.755 125 L CB -0.871 41.222 42.059 0.056 0.000 0.888 125 L HN 0.362 nan 8.230 nan 0.000 0.432 126 Q N -1.561 118.294 119.800 0.091 0.000 2.268 126 Q HA -0.291 4.045 4.340 -0.006 0.000 0.210 126 Q C 2.127 178.180 176.000 0.088 0.000 0.988 126 Q CA 2.102 57.949 55.803 0.074 0.000 0.883 126 Q CB -0.553 28.225 28.738 0.067 0.000 0.911 126 Q HN 0.551 nan 8.270 nan 0.000 0.430 127 F N 2.110 122.060 119.950 0.001 0.000 2.102 127 F HA -0.187 4.337 4.527 -0.006 0.000 0.298 127 F C 2.158 177.958 175.800 0.000 0.000 1.105 127 F CA 1.896 59.895 58.000 -0.000 0.000 1.239 127 F CB 0.032 39.032 39.000 -0.000 0.000 0.991 127 F HN 0.089 nan 8.300 nan 0.000 0.474 128 E N -0.622 119.655 120.200 0.128 0.000 2.299 128 E HA 0.009 4.356 4.350 -0.006 0.000 0.193 128 E C 1.487 178.069 176.600 -0.031 0.000 0.998 128 E CA 0.542 56.961 56.400 0.032 0.000 0.851 128 E CB -0.389 29.387 29.700 0.127 0.000 0.795 128 E HN 0.261 nan 8.360 nan 0.000 0.492 138 S N 0.138 115.854 115.700 0.027 0.000 2.353 138 S HA -0.220 4.246 4.470 -0.006 0.000 0.222 138 S C 1.676 176.320 174.600 0.073 0.000 1.035 138 S CA 2.075 60.293 58.200 0.030 0.000 1.025 138 S CB -0.880 62.334 63.200 0.022 0.000 0.902 138 S HN 0.498 nan 8.310 nan 0.000 0.440 139 H N -0.024 119.029 119.070 -0.028 0.000 2.319 139 H HA -0.071 4.482 4.556 -0.005 0.000 0.299 139 H C 2.342 177.645 175.328 -0.042 0.000 1.092 139 H CA 1.588 57.619 56.048 -0.029 0.000 1.302 139 H CB -0.244 29.506 29.762 -0.020 0.000 1.373 139 H HN 0.468 nan 8.280 nan 0.000 0.497 140 S N 0.634 116.335 115.700 0.002 0.000 2.359 140 S HA -0.176 4.290 4.470 -0.006 0.000 0.223 140 S C 1.922 176.470 174.600 -0.087 0.000 1.039 140 S CA 1.576 59.713 58.200 -0.105 0.000 1.042 140 S CB -0.177 62.966 63.200 -0.096 0.000 0.915 140 S HN 0.452 nan 8.310 nan 0.000 0.439 141 K N 0.908 121.269 120.400 -0.065 0.000 2.103 141 K HA -0.139 4.178 4.320 -0.006 0.000 0.207 141 K C 2.212 178.782 176.600 -0.051 0.000 1.048 141 K CA 1.334 57.569 56.287 -0.085 0.000 0.930 141 K CB -0.169 32.288 32.500 -0.072 0.000 0.716 141 K HN 0.114 nan 8.250 nan 0.000 0.444 142 K N 1.227 121.625 120.400 -0.002 0.000 2.025 142 K HA -0.073 4.243 4.320 -0.006 0.000 0.207 142 K C 2.011 178.619 176.600 0.013 0.000 1.049 142 K CA 1.421 57.719 56.287 0.017 0.000 0.933 142 K CB -0.123 32.411 32.500 0.057 0.000 0.714 142 K HN -0.059 nan 8.250 nan 0.000 0.438 143 M N 0.409 120.020 119.600 0.019 0.000 2.065 143 M HA -0.138 4.338 4.480 -0.006 0.000 0.259 143 M C 2.168 178.436 176.300 -0.054 0.000 1.071 143 M CA 1.401 56.693 55.300 -0.014 0.000 1.109 143 M CB -1.265 31.289 32.600 -0.077 0.000 1.313 143 M HN 0.301 nan 8.290 nan 0.000 0.408 144 L N 0.774 121.941 121.223 -0.094 0.000 2.131 144 L HA -0.167 4.170 4.340 -0.006 0.000 0.210 144 L C 2.331 179.160 176.870 -0.068 0.000 1.092 144 L CA 1.946 56.722 54.840 -0.107 0.000 0.759 144 L CB -0.876 41.101 42.059 -0.137 0.000 0.903 144 L HN 0.146 nan 8.230 nan 0.000 0.435 145 K N 0.025 120.394 120.400 -0.053 0.000 2.097 145 K HA -0.058 4.259 4.320 -0.006 0.000 0.206 145 K C 1.958 178.547 176.600 -0.018 0.000 1.049 145 K CA 1.652 57.918 56.287 -0.034 0.000 0.933 145 K CB -0.498 31.984 32.500 -0.029 0.000 0.717 145 K HN 0.455 nan 8.250 nan 0.000 0.442 146 A N -0.140 122.673 122.820 -0.011 0.000 1.898 146 A HA 0.012 4.329 4.320 -0.006 0.000 0.214 146 A C 1.908 179.496 177.584 0.008 0.000 1.183 146 A CA 0.896 52.935 52.037 0.004 0.000 0.622 146 A CB -0.492 18.517 19.000 0.016 0.000 0.824 146 A HN 0.225 nan 8.150 nan 0.000 0.444 147 L N 0.200 121.419 121.223 -0.008 0.000 1.990 147 L HA -0.223 4.114 4.340 -0.006 0.000 0.213 147 L C 2.506 179.372 176.870 -0.008 0.000 1.072 147 L CA 1.756 56.587 54.840 -0.013 0.000 0.755 147 L CB -1.043 40.960 42.059 -0.092 0.000 0.889 147 L HN 0.400 nan 8.230 nan 0.000 0.432 148 L N -1.491 119.722 121.223 -0.016 0.000 2.127 148 L HA -0.190 4.146 4.340 -0.006 0.000 0.211 148 L C 1.427 178.310 176.870 0.022 0.000 1.089 148 L CA 1.047 55.890 54.840 0.005 0.000 0.757 148 L CB -0.695 41.367 42.059 0.005 0.000 0.899 148 L HN 0.162 nan 8.230 nan 0.000 0.434 149 S N -0.123 115.588 115.700 0.018 0.000 2.596 149 S HA 0.186 4.652 4.470 -0.006 0.000 0.248 149 S C 0.019 174.638 174.600 0.032 0.000 1.162 149 S CA -0.047 58.167 58.200 0.023 0.000 1.185 149 S CB -0.286 62.923 63.200 0.015 0.000 0.833 149 S HN 0.332 nan 8.310 nan 0.000 0.472 150 E N 0.377 120.603 120.200 0.044 0.000 2.761 150 E HA 0.384 4.730 4.350 -0.006 0.000 0.266 150 E C 0.905 177.546 176.600 0.068 0.000 1.097 150 E CA -0.420 56.013 56.400 0.055 0.000 0.773 150 E CB 0.991 30.730 29.700 0.064 0.000 1.453 150 E HN 0.282 nan 8.360 nan 0.000 0.388 151 G N 3.000 111.837 108.800 0.061 0.000 3.799 151 G HA2 -0.428 3.529 3.960 -0.006 0.000 0.223 151 G HA3 -0.428 3.529 3.960 -0.006 0.000 0.223 151 G C 0.449 175.399 174.900 0.082 0.000 1.534 151 G CA 0.970 46.110 45.100 0.067 0.000 1.480 151 G HN 0.521 nan 8.290 nan 0.000 0.698 152 E N 1.658 121.917 120.200 0.099 0.000 2.398 152 E HA 0.447 4.793 4.350 -0.006 0.000 0.263 152 E C 0.751 177.420 176.600 0.114 0.000 1.046 152 E CA 0.324 56.795 56.400 0.118 0.000 0.908 152 E CB 0.783 30.576 29.700 0.153 0.000 0.963 152 E HN 0.628 nan 8.360 nan 0.000 0.431 153 S N 2.528 118.311 115.700 0.139 0.000 2.687 153 S HA 0.239 4.706 4.470 -0.006 0.000 0.283 153 S C 1.306 175.994 174.600 0.148 0.000 1.170 153 S CA -0.875 57.422 58.200 0.161 0.000 1.008 153 S CB 0.803 64.137 63.200 0.223 0.000 1.026 153 S HN 0.420 nan 8.310 nan 0.000 0.541 154 I N -0.287 120.364 120.570 0.134 0.000 2.151 154 I HA -0.180 3.986 4.170 -0.006 0.000 0.243 154 I C 2.066 178.161 176.117 -0.036 0.000 1.080 154 I CA 1.583 62.896 61.300 0.020 0.000 1.339 154 I CB -1.416 36.615 38.000 0.052 0.000 1.039 154 I HN 0.802 nan 8.210 nan 0.000 0.409 155 W N 1.431 122.752 121.300 0.034 0.000 2.364 155 W HA -0.181 4.475 4.660 -0.005 0.000 0.281 155 W C 2.556 179.076 176.519 0.001 0.000 1.219 155 W CA 0.615 57.951 57.345 -0.015 0.000 1.220 155 W CB -0.005 29.483 29.460 0.047 0.000 1.127 155 W HN 0.243 nan 8.180 nan 0.000 0.556 156 E N -0.116 120.254 120.200 0.283 0.000 2.086 156 E HA -0.126 4.220 4.350 -0.006 0.000 0.190 156 E C 1.925 178.639 176.600 0.190 0.000 0.975 156 E CA 1.005 57.529 56.400 0.208 0.000 0.813 156 E CB -0.319 29.487 29.700 0.177 0.000 0.768 156 E HN 0.318 nan 8.360 nan 0.000 0.457 157 I N 1.822 122.480 120.570 0.147 0.000 2.454 157 I HA -0.229 3.937 4.170 -0.006 0.000 0.254 157 I C 2.674 178.864 176.117 0.122 0.000 1.156 157 I CA 1.415 62.783 61.300 0.114 0.000 1.433 157 I CB -0.662 37.286 38.000 -0.086 0.000 1.082 157 I HN 0.210 nan 8.210 nan 0.000 0.432 158 T N -1.675 112.925 114.554 0.077 0.000 2.770 158 T HA -0.176 4.170 4.350 -0.006 0.000 0.263 158 T C 1.727 176.553 174.700 0.211 0.000 1.039 158 T CA 1.116 63.299 62.100 0.138 0.000 1.142 158 T CB -0.418 68.358 68.868 -0.153 0.000 0.868 158 T HN 0.399 nan 8.240 nan 0.000 0.435 159 E N 1.263 121.581 120.200 0.196 0.000 2.070 159 E HA -0.240 4.106 4.350 -0.006 0.000 0.197 159 E C 2.087 178.764 176.600 0.129 0.000 1.004 159 E CA 1.271 57.773 56.400 0.170 0.000 0.805 159 E CB -0.061 29.731 29.700 0.153 0.000 0.744 159 E HN 0.296 nan 8.360 nan 0.000 0.451 160 K N 0.380 120.864 120.400 0.139 0.000 2.097 160 K HA -0.072 4.245 4.320 -0.006 0.000 0.206 160 K C 1.957 178.573 176.600 0.028 0.000 1.049 160 K CA 1.200 57.543 56.287 0.093 0.000 0.933 160 K CB -0.223 32.364 32.500 0.146 0.000 0.717 160 K HN 0.288 nan 8.250 nan 0.000 0.442 161 I N -0.108 120.485 120.570 0.038 0.000 2.252 161 I HA -0.226 3.941 4.170 -0.006 0.000 0.245 161 I C 1.998 178.018 176.117 -0.162 0.000 1.102 161 I CA 0.549 61.731 61.300 -0.197 0.000 1.385 161 I CB -0.202 37.547 38.000 -0.418 0.000 1.064 161 I HN 0.071 nan 8.210 nan 0.000 0.414 162 L N 1.317 122.533 121.223 -0.013 0.000 1.976 162 L HA -0.194 4.142 4.340 -0.006 0.000 0.209 162 L C 2.187 179.204 176.870 0.245 0.000 1.071 162 L CA 1.956 56.906 54.840 0.184 0.000 0.746 162 L CB -1.009 41.182 42.059 0.220 0.000 0.890 162 L HN 0.221 nan 8.230 nan 0.000 0.432 163 N N -0.350 118.420 118.700 0.118 0.000 2.223 163 N HA -0.144 4.593 4.740 -0.006 0.000 0.185 163 N C 1.783 177.259 175.510 -0.056 0.000 1.016 163 N CA 1.412 54.484 53.050 0.037 0.000 0.863 163 N CB -0.378 38.114 38.487 0.009 0.000 0.983 163 N HN 0.558 nan 8.380 nan 0.000 0.429 164 S N -0.258 115.373 115.700 -0.115 0.000 2.571 164 S HA -0.033 4.434 4.470 -0.006 0.000 0.245 164 S C 1.389 175.778 174.600 -0.353 0.000 0.976 164 S CA 0.550 58.588 58.200 -0.270 0.000 0.954 164 S CB -0.585 62.374 63.200 -0.400 0.000 0.756 164 S HN 0.236 nan 8.310 nan 0.000 0.535 165 F N 1.063 120.929 119.950 -0.140 0.000 2.714 165 F HA 0.342 4.865 4.527 -0.006 0.000 0.294 165 F C 2.279 177.990 175.800 -0.150 0.000 1.120 165 F CA -0.036 57.895 58.000 -0.115 0.000 1.398 165 F CB -0.223 38.755 39.000 -0.037 0.000 1.120 165 F HN 0.147 nan 8.300 nan 0.000 0.589 166 E N 0.622 120.779 120.200 -0.073 0.000 2.065 166 E HA -0.249 4.097 4.350 -0.006 0.000 0.201 166 E C 1.076 177.515 176.600 -0.268 0.000 1.016 166 E CA 2.174 58.395 56.400 -0.297 0.000 0.818 166 E CB -0.346 28.934 29.700 -0.699 0.000 0.749 166 E HN 0.491 nan 8.360 nan 0.000 0.453 167 Y N -1.133 119.177 120.300 0.017 0.000 2.467 167 Y HA 0.249 4.795 4.550 -0.006 0.000 0.250 167 Y C 1.755 177.642 175.900 -0.023 0.000 1.155 167 Y CA 0.630 58.729 58.100 -0.002 0.000 1.249 167 Y CB -0.119 38.336 38.460 -0.009 0.000 1.146 167 Y HN 0.144 nan 8.280 nan 0.000 0.524 168 T N -4.182 110.406 114.554 0.057 0.000 3.044 168 T HA 0.141 4.488 4.350 -0.006 0.000 0.250 168 T C 0.716 175.401 174.700 -0.026 0.000 1.081 168 T CA -0.071 62.030 62.100 0.001 0.000 1.040 168 T CB -0.165 68.664 68.868 -0.065 0.000 0.962 168 T HN -0.007 nan 8.240 nan 0.000 0.506 169 S N 1.929 117.614 115.700 -0.026 0.000 2.505 169 S HA 0.329 4.796 4.470 -0.006 0.000 0.276 169 S C 1.178 175.745 174.600 -0.055 0.000 1.274 169 S CA -0.721 57.425 58.200 -0.090 0.000 1.053 169 S CB 1.656 64.800 63.200 -0.093 0.000 0.919 169 S HN 0.489 nan 8.310 nan 0.000 0.490 170 R N 3.382 123.796 120.500 -0.143 0.000 2.061 170 R HA 0.049 4.385 4.340 -0.006 0.000 0.230 170 R C -0.009 176.361 176.300 0.117 0.000 1.140 170 R CA 1.160 57.182 56.100 -0.131 0.000 0.940 170 R CB 0.004 30.038 30.300 -0.443 0.000 0.839 170 R HN 0.629 nan 8.270 nan 0.000 0.429 171 F N -1.165 118.781 119.950 -0.007 0.000 2.410 171 F HA 0.223 4.746 4.527 -0.006 0.000 0.324 171 F C 1.512 177.309 175.800 -0.004 0.000 1.093 171 F CA -1.265 56.737 58.000 0.003 0.000 1.028 171 F CB 1.438 40.448 39.000 0.017 0.000 1.309 171 F HN -0.069 nan 8.300 nan 0.000 0.499 172 T N -0.695 113.993 114.554 0.222 0.000 3.051 172 T HA -0.051 4.296 4.350 -0.006 0.000 0.255 172 T C 1.776 176.549 174.700 0.122 0.000 1.085 172 T CA 0.502 62.675 62.100 0.122 0.000 1.109 172 T CB -0.053 68.861 68.868 0.076 0.000 0.921 172 T HN 0.426 nan 8.240 nan 0.000 0.488 173 K N 1.189 121.688 120.400 0.166 0.000 2.062 173 K HA -0.119 4.197 4.320 -0.006 0.000 0.205 173 K C 2.506 179.224 176.600 0.196 0.000 1.051 173 K CA 1.706 58.096 56.287 0.171 0.000 0.941 173 K CB -0.147 32.462 32.500 0.182 0.000 0.719 173 K HN 0.432 nan 8.250 nan 0.000 0.440 174 T N -0.623 114.032 114.554 0.168 0.000 2.737 174 T HA -0.171 4.175 4.350 -0.006 0.000 0.265 174 T C 1.917 176.531 174.700 -0.142 0.000 1.038 174 T CA 1.419 63.544 62.100 0.041 0.000 1.144 174 T CB -0.307 68.448 68.868 -0.189 0.000 0.866 174 T HN 0.245 nan 8.240 nan 0.000 0.434 175 K N 0.888 121.212 120.400 -0.127 0.000 2.089 175 K HA -0.185 4.131 4.320 -0.006 0.000 0.210 175 K C 2.366 179.006 176.600 0.067 0.000 1.048 175 K CA 1.967 58.212 56.287 -0.070 0.000 0.926 175 K CB -0.629 31.875 32.500 0.007 0.000 0.714 175 K HN 0.382 nan 8.250 nan 0.000 0.448 176 T N 1.560 116.192 114.554 0.131 0.000 2.821 176 T HA -0.056 4.291 4.350 -0.006 0.000 0.267 176 T C 1.707 176.598 174.700 0.318 0.000 1.046 176 T CA 1.041 63.266 62.100 0.209 0.000 1.139 176 T CB -0.007 68.970 68.868 0.182 0.000 0.871 176 T HN 0.137 nan 8.240 nan 0.000 0.454 177 L N -0.476 120.960 121.223 0.355 0.000 1.950 177 L HA -0.052 4.284 4.340 -0.006 0.000 0.210 177 L C 2.407 179.515 176.870 0.398 0.000 1.079 177 L CA 1.552 56.651 54.840 0.432 0.000 0.754 177 L CB -0.870 41.481 42.059 0.486 0.000 0.889 177 L HN 0.209 nan 8.230 nan 0.000 0.433 178 Y N 0.513 120.863 120.300 0.083 0.000 1.997 178 Y HA -0.410 4.136 4.550 -0.006 0.000 0.265 178 Y C 2.814 178.605 175.900 -0.182 0.000 1.193 178 Y CA 1.876 59.953 58.100 -0.038 0.000 1.106 178 Y CB -1.297 37.011 38.460 -0.253 0.000 0.940 178 Y HN 0.266 nan 8.280 nan 0.000 0.494 179 Q N -1.134 118.664 119.800 -0.003 0.000 2.173 179 Q HA -0.243 4.093 4.340 -0.006 0.000 0.208 179 Q C 2.151 178.293 176.000 0.237 0.000 0.989 179 Q CA 2.012 57.863 55.803 0.080 0.000 0.872 179 Q CB -0.448 28.438 28.738 0.247 0.000 0.909 179 Q HN 0.467 nan 8.270 nan 0.000 0.420 180 F N -0.040 119.963 119.950 0.089 0.000 2.074 180 F HA -0.157 4.367 4.527 -0.006 0.000 0.293 180 F C 1.740 177.508 175.800 -0.052 0.000 1.116 180 F CA 1.041 59.048 58.000 0.011 0.000 1.212 180 F CB -0.801 38.114 39.000 -0.142 0.000 0.998 180 F HN 0.175 nan 8.300 nan 0.000 0.471 181 L N 0.222 121.303 121.223 -0.238 0.000 1.997 181 L HA -0.257 4.079 4.340 -0.006 0.000 0.216 181 L C 2.277 178.974 176.870 -0.290 0.000 1.074 181 L CA 2.183 56.776 54.840 -0.411 0.000 0.763 181 L CB -1.621 40.160 42.059 -0.463 0.000 0.890 181 L HN 0.322 nan 8.230 nan 0.000 0.434 182 F N -0.313 119.506 119.950 -0.218 0.000 2.011 182 F HA -0.285 4.239 4.527 -0.006 0.000 0.296 182 F C 2.318 178.099 175.800 -0.031 0.000 1.144 182 F CA 2.167 60.162 58.000 -0.008 0.000 1.185 182 F CB -1.022 38.048 39.000 0.117 0.000 0.961 182 F HN 0.161 nan 8.300 nan 0.000 0.485 183 L N 0.755 121.886 121.223 -0.152 0.000 2.197 183 L HA -0.156 4.181 4.340 -0.006 0.000 0.215 183 L C 2.292 179.043 176.870 -0.198 0.000 1.095 183 L CA 1.963 56.676 54.840 -0.211 0.000 0.764 183 L CB -1.447 40.521 42.059 -0.152 0.000 0.897 183 L HN 0.307 nan 8.230 nan 0.000 0.436 184 A N -1.038 121.600 122.820 -0.304 0.000 1.835 184 A HA -0.237 4.079 4.320 -0.006 0.000 0.215 184 A C 2.398 179.829 177.584 -0.255 0.000 1.199 184 A CA 2.733 54.575 52.037 -0.325 0.000 0.615 184 A CB -1.474 17.141 19.000 -0.642 0.000 0.838 184 A HN 0.603 nan 8.150 nan 0.000 0.444 185 T N -2.648 111.749 114.554 -0.261 0.000 2.635 185 T HA -0.258 4.089 4.350 -0.006 0.000 0.267 185 T C 1.743 176.333 174.700 -0.184 0.000 1.040 185 T CA 1.849 63.830 62.100 -0.200 0.000 1.156 185 T CB -0.715 68.064 68.868 -0.149 0.000 0.863 185 T HN 0.364 nan 8.240 nan 0.000 0.430 186 F N 2.218 121.933 119.950 -0.392 0.000 2.091 186 F HA -0.038 4.486 4.527 -0.006 0.000 0.299 186 F C 2.079 177.734 175.800 -0.242 0.000 1.103 186 F CA 0.853 58.626 58.000 -0.378 0.000 1.228 186 F CB -0.490 38.157 39.000 -0.589 0.000 0.984 186 F HN 0.074 nan 8.300 nan 0.000 0.477 187 I N 0.583 120.953 120.570 -0.334 0.000 2.252 187 I HA -0.268 3.899 4.170 -0.006 0.000 0.245 187 I C 1.580 177.629 176.117 -0.113 0.000 1.102 187 I CA 1.371 62.534 61.300 -0.228 0.000 1.385 187 I CB -1.295 36.708 38.000 0.005 0.000 1.064 187 I HN 0.275 nan 8.210 nan 0.000 0.414 188 N N -0.343 118.276 118.700 -0.136 0.000 2.280 188 N HA -0.023 4.714 4.740 -0.006 0.000 0.192 188 N C 0.820 176.231 175.510 -0.165 0.000 1.109 188 N CA 0.164 53.145 53.050 -0.114 0.000 0.855 188 N CB 0.212 38.627 38.487 -0.120 0.000 0.974 188 N HN 0.286 nan 8.380 nan 0.000 0.482 189 C N 1.483 120.666 119.300 -0.195 0.000 4.167 189 C HA -0.123 4.333 4.460 -0.006 0.000 0.302 189 C C 0.996 175.911 174.990 -0.125 0.000 1.384 189 C CA 0.050 58.975 59.018 -0.155 0.000 2.041 189 C CB -2.117 25.538 27.740 -0.141 0.000 1.303 189 C HN 0.540 nan 8.230 nan 0.000 0.718 190 G N 0.746 109.464 108.800 -0.137 0.000 2.597 190 G HA2 0.746 4.702 3.960 -0.006 0.000 0.317 190 G HA3 0.746 4.702 3.960 -0.006 0.000 0.317 190 G C -0.264 174.553 174.900 -0.137 0.000 1.230 190 G CA -0.803 44.214 45.100 -0.139 0.000 0.996 190 G HN 0.692 nan 8.290 nan 0.000 0.490 191 R N -1.141 119.264 120.500 -0.159 0.000 2.519 191 R HA 0.333 4.670 4.340 -0.006 0.000 0.244 191 R C 1.078 177.301 176.300 -0.129 0.000 1.241 191 R CA -0.645 55.335 56.100 -0.201 0.000 1.120 191 R CB 0.282 30.446 30.300 -0.226 0.000 1.333 191 R HN 0.434 nan 8.270 nan 0.000 0.587 192 F N 1.297 121.091 119.950 -0.259 0.000 2.098 192 F HA -0.160 4.363 4.527 -0.006 0.000 0.294 192 F C 2.280 177.983 175.800 -0.163 0.000 1.107 192 F CA 1.904 59.778 58.000 -0.211 0.000 1.234 192 F CB -0.650 38.239 39.000 -0.186 0.000 1.002 192 F HN 0.527 nan 8.300 nan 0.000 0.472 193 S N -0.148 115.349 115.700 -0.339 0.000 2.400 193 S HA -0.233 4.234 4.470 -0.006 0.000 0.232 193 S C 1.676 176.084 174.600 -0.320 0.000 1.025 193 S CA 1.486 59.440 58.200 -0.409 0.000 0.993 193 S CB -0.938 62.143 63.200 -0.200 0.000 0.808 193 S HN 0.484 nan 8.310 nan 0.000 0.478 194 D N 1.288 121.543 120.400 -0.242 0.000 2.218 194 D HA 0.011 4.648 4.640 -0.006 0.000 0.204 194 D C 1.727 177.903 176.300 -0.207 0.000 0.976 194 D CA 0.773 54.653 54.000 -0.199 0.000 0.853 194 D CB -0.100 40.596 40.800 -0.173 0.000 0.939 194 D HN 0.396 nan 8.370 nan 0.000 0.481 195 I N 0.636 121.053 120.570 -0.255 0.000 2.628 195 I HA -0.072 4.095 4.170 -0.006 0.000 0.255 195 I C 2.287 178.277 176.117 -0.213 0.000 1.119 195 I CA 0.462 61.630 61.300 -0.220 0.000 1.448 195 I CB -0.716 37.142 38.000 -0.237 0.000 1.133 195 I HN -0.040 nan 8.210 nan 0.000 0.438 196 K N 1.502 121.656 120.400 -0.409 0.000 1.985 196 K HA -0.171 4.145 4.320 -0.006 0.000 0.210 196 K C 1.475 177.980 176.600 -0.159 0.000 1.047 196 K CA 1.637 57.709 56.287 -0.360 0.000 0.932 196 K CB -0.091 31.963 32.500 -0.743 0.000 0.716 196 K HN 0.185 nan 8.250 nan 0.000 0.439 197 N N 1.214 119.806 118.700 -0.179 0.000 2.609 197 N HA -0.049 4.688 4.740 -0.006 0.000 0.190 197 N C -0.170 175.322 175.510 -0.030 0.000 1.157 197 N CA 0.251 53.250 53.050 -0.085 0.000 0.918 197 N CB -0.221 38.204 38.487 -0.104 0.000 0.978 197 N HN 0.010 nan 8.380 nan 0.000 0.448 198 V N 1.809 121.710 119.914 -0.021 0.000 2.720 198 V HA -0.117 3.999 4.120 -0.006 0.000 0.307 198 V C 0.777 176.926 176.094 0.091 0.000 1.071 198 V CA 0.057 62.361 62.300 0.008 0.000 1.199 198 V CB 0.654 32.497 31.823 0.033 0.000 0.900 198 V HN 0.175 nan 8.190 nan 0.000 0.494 199 D N 7.942 128.382 120.400 0.067 0.000 2.380 199 D HA 0.171 4.807 4.640 -0.006 0.000 0.230 199 D C -1.204 175.235 176.300 0.231 0.000 1.154 199 D CA -1.870 52.211 54.000 0.136 0.000 0.859 199 D CB 1.888 42.732 40.800 0.075 0.000 1.045 199 D HN 0.277 nan 8.370 nan 0.000 0.495 200 P HA -0.205 nan 4.420 nan 0.000 0.216 200 P C 0.926 178.559 177.300 0.556 0.000 1.154 200 P CA 1.096 64.577 63.100 0.634 0.000 0.865 200 P CB 0.305 32.341 31.700 0.561 0.000 0.789 201 K N 0.273 120.882 120.400 0.349 0.000 2.520 201 K HA -0.057 4.259 4.320 -0.006 0.000 0.197 201 K C 1.865 178.592 176.600 0.210 0.000 1.043 201 K CA 1.431 57.869 56.287 0.252 0.000 0.944 201 K CB -0.396 32.199 32.500 0.158 0.000 0.770 201 K HN 0.309 nan 8.250 nan 0.000 0.480 202 S N -0.343 115.476 115.700 0.198 0.000 2.556 202 S HA 0.120 4.587 4.470 -0.006 0.000 0.216 202 S C 0.285 174.910 174.600 0.042 0.000 0.970 202 S CA -0.663 57.585 58.200 0.079 0.000 0.912 202 S CB -0.168 63.031 63.200 -0.001 0.000 0.790 202 S HN -0.015 nan 8.310 nan 0.000 0.504 203 F N 3.908 123.882 119.950 0.040 0.000 2.578 203 F HA 0.375 4.899 4.527 -0.006 0.000 0.376 203 F C 0.800 176.603 175.800 0.004 0.000 1.085 203 F CA 0.257 58.272 58.000 0.024 0.000 1.260 203 F CB 0.553 39.578 39.000 0.042 0.000 1.095 203 F HN 0.282 nan 8.300 nan 0.000 0.573 204 K N 3.174 123.632 120.400 0.098 0.000 2.578 204 K HA 0.531 4.847 4.320 -0.006 0.000 0.269 204 K C -1.971 174.617 176.600 -0.020 0.000 0.941 204 K CA -0.955 55.356 56.287 0.040 0.000 0.847 204 K CB 1.241 33.738 32.500 -0.005 0.000 1.397 204 K HN 0.483 nan 8.250 nan 0.000 0.422 205 L N 2.388 123.596 121.223 -0.025 0.000 2.331 205 L HA 0.431 4.768 4.340 -0.006 0.000 0.278 205 L C -0.355 176.461 176.870 -0.090 0.000 1.106 205 L CA -0.890 53.898 54.840 -0.085 0.000 0.824 205 L CB 1.240 43.230 42.059 -0.115 0.000 1.142 205 L HN 0.402 nan 8.230 nan 0.000 0.443 206 V N 2.414 122.257 119.914 -0.118 0.000 3.001 206 V HA 0.338 4.455 4.120 -0.006 0.000 0.314 206 V C -0.223 175.794 176.094 -0.128 0.000 1.099 206 V CA -0.743 61.489 62.300 -0.114 0.000 0.989 206 V CB 2.203 33.948 31.823 -0.130 0.000 1.040 206 V HN 0.868 nan 8.190 nan 0.000 0.434 207 Q N 1.930 121.656 119.800 -0.123 0.000 2.180 207 Q HA 0.587 4.924 4.340 -0.006 0.000 0.241 207 Q C -0.793 175.082 176.000 -0.208 0.000 0.970 207 Q CA -0.751 54.955 55.803 -0.163 0.000 0.919 207 Q CB 1.624 30.283 28.738 -0.132 0.000 1.222 207 Q HN 0.637 nan 8.270 nan 0.000 0.482 208 N N -0.050 118.493 118.700 -0.263 0.000 2.452 208 N HA 0.035 4.772 4.740 -0.006 0.000 0.277 208 N C -1.126 174.183 175.510 -0.336 0.000 1.078 208 N CA -0.449 52.436 53.050 -0.275 0.000 0.947 208 N CB 1.744 40.075 38.487 -0.259 0.000 1.655 208 N HN 0.814 nan 8.380 nan 0.000 0.490 209 K N 2.245 122.384 120.400 -0.435 0.000 2.668 209 K HA 0.082 4.399 4.320 -0.006 0.000 0.204 209 K C -0.053 176.206 176.600 -0.568 0.000 1.016 209 K CA 0.792 56.770 56.287 -0.515 0.000 1.131 209 K CB -0.163 31.993 32.500 -0.573 0.000 0.891 209 K HN 0.546 nan 8.250 nan 0.000 0.499 210 Y N -1.384 118.800 120.300 -0.193 0.000 2.844 210 Y HA 0.141 4.688 4.550 -0.006 0.000 0.256 210 Y C 0.928 176.770 175.900 -0.097 0.000 1.134 210 Y CA -0.834 57.169 58.100 -0.163 0.000 1.209 210 Y CB 0.722 38.989 38.460 -0.323 0.000 1.418 210 Y HN -0.047 nan 8.280 nan 0.000 0.459 211 L N -0.208 121.011 121.223 -0.006 0.000 2.693 211 L HA 0.432 4.768 4.340 -0.006 0.000 0.235 211 L C 1.475 178.191 176.870 -0.258 0.000 1.127 211 L CA 0.966 55.756 54.840 -0.085 0.000 0.914 211 L CB -0.069 41.987 42.059 -0.006 0.000 1.193 211 L HN 0.458 nan 8.230 nan 0.000 0.502 212 G N 0.032 108.555 108.800 -0.462 0.000 5.353 212 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.283 212 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.283 212 G C 0.349 174.838 174.900 -0.685 0.000 1.457 212 G CA 0.495 44.988 45.100 -1.010 0.000 0.951 212 G HN 0.473 nan 8.290 nan 0.000 0.731 213 V N -1.449 118.219 119.914 -0.409 0.000 3.156 213 V HA 0.953 5.069 4.120 -0.006 0.000 0.311 213 V C 0.087 176.080 176.094 -0.168 0.000 1.208 213 V CA -0.758 61.412 62.300 -0.217 0.000 1.063 213 V CB 1.962 33.719 31.823 -0.111 0.000 1.098 213 V HN 1.105 nan 8.190 nan 0.000 0.452 214 I N -0.297 120.170 120.570 -0.173 0.000 3.149 214 I HA 0.468 4.634 4.170 -0.006 0.000 0.310 214 I C -1.371 174.716 176.117 -0.051 0.000 1.343 214 I CA -0.649 60.612 61.300 -0.066 0.000 0.955 214 I CB 2.648 40.585 38.000 -0.106 0.000 1.309 214 I HN 0.566 nan 8.210 nan 0.000 0.478 215 I N 2.510 123.138 120.570 0.097 0.000 2.359 215 I HA 0.387 4.554 4.170 -0.006 0.000 0.294 215 I C -0.398 175.706 176.117 -0.023 0.000 0.987 215 I CA -0.240 61.143 61.300 0.138 0.000 1.225 215 I CB 1.527 39.757 38.000 0.384 0.000 1.366 215 I HN 0.502 nan 8.210 nan 0.000 0.466 216 Q N 6.110 125.792 119.800 -0.197 0.000 2.413 216 Q HA 0.714 5.050 4.340 -0.006 0.000 0.276 216 Q C -1.395 174.294 176.000 -0.519 0.000 1.099 216 Q CA -0.627 54.836 55.803 -0.566 0.000 0.814 216 Q CB 2.767 31.076 28.738 -0.714 0.000 1.379 216 Q HN 0.941 nan 8.270 nan 0.000 0.436 217 C N 0.485 119.417 119.300 -0.613 0.000 3.340 217 C HA 0.890 5.347 4.460 -0.006 0.000 0.333 217 C C -1.608 173.236 174.990 -0.243 0.000 1.464 217 C CA -1.018 57.672 59.018 -0.547 0.000 1.337 217 C CB 0.495 27.600 27.740 -1.058 0.000 1.740 217 C HN 0.887 nan 8.230 nan 0.000 0.450 218 L N 0.970 122.098 121.223 -0.159 0.000 2.381 218 L HA 0.904 5.240 4.340 -0.006 0.000 0.268 218 L C -0.890 175.919 176.870 -0.102 0.000 0.997 218 L CA -0.376 54.419 54.840 -0.074 0.000 0.818 218 L CB 2.141 44.181 42.059 -0.033 0.000 1.310 218 L HN 0.797 nan 8.230 nan 0.000 0.416 219 V N 3.655 123.499 119.914 -0.117 0.000 2.540 219 V HA 0.525 4.641 4.120 -0.006 0.000 0.302 219 V C 0.264 176.295 176.094 -0.105 0.000 1.035 219 V CA -0.265 61.972 62.300 -0.105 0.000 0.873 219 V CB 1.263 33.014 31.823 -0.120 0.000 0.992 219 V HN 0.944 nan 8.190 nan 0.000 0.428 220 T N 1.466 115.972 114.554 -0.080 0.000 3.085 220 T HA 0.133 4.479 4.350 -0.006 0.000 0.241 220 T C 0.603 175.262 174.700 -0.067 0.000 0.988 220 T CA 0.194 62.251 62.100 -0.072 0.000 1.117 220 T CB 0.202 69.040 68.868 -0.050 0.000 0.978 220 T HN 0.657 nan 8.240 nan 0.000 0.454 221 E N 3.297 123.459 120.200 -0.063 0.000 1.932 221 E HA 0.244 4.590 4.350 -0.006 0.000 0.275 221 E C -0.182 176.368 176.600 -0.083 0.000 1.159 221 E CA -0.185 56.177 56.400 -0.064 0.000 0.905 221 E CB 0.429 30.096 29.700 -0.056 0.000 1.059 221 E HN 0.467 nan 8.360 nan 0.000 0.400 222 T N -0.744 113.760 114.554 -0.082 0.000 2.883 222 T HA 0.280 4.626 4.350 -0.006 0.000 0.284 222 T C 0.991 175.641 174.700 -0.084 0.000 1.041 222 T CA -0.953 61.090 62.100 -0.096 0.000 1.007 222 T CB 1.831 70.636 68.868 -0.105 0.000 1.220 222 T HN 0.215 nan 8.240 nan 0.000 0.552 223 K N 0.013 120.358 120.400 -0.092 0.000 2.057 223 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 223 K C 1.984 178.544 176.600 -0.067 0.000 1.050 223 K CA 1.785 58.026 56.287 -0.077 0.000 0.935 223 K CB -0.544 31.907 32.500 -0.082 0.000 0.715 223 K HN 0.825 nan 8.250 nan 0.000 0.439 224 T N -2.604 111.902 114.554 -0.080 0.000 3.107 224 T HA 0.121 4.468 4.350 -0.006 0.000 0.249 224 T C 0.667 175.339 174.700 -0.047 0.000 1.096 224 T CA 0.439 62.502 62.100 -0.062 0.000 1.012 224 T CB 0.154 68.976 68.868 -0.077 0.000 0.977 224 T HN 0.147 nan 8.240 nan 0.000 0.527 225 S N -0.674 114.995 115.700 -0.052 0.000 3.261 225 S HA -0.128 4.339 4.470 -0.006 0.000 0.287 225 S C 0.248 174.820 174.600 -0.046 0.000 1.281 225 S CA 0.680 58.854 58.200 -0.043 0.000 1.053 225 S CB -1.872 61.314 63.200 -0.022 0.000 1.251 225 S HN 0.625 nan 8.310 nan 0.000 0.659 226 V N 3.326 123.205 119.914 -0.058 0.000 2.318 226 V HA 0.425 4.542 4.120 -0.006 0.000 0.271 226 V C 0.870 176.914 176.094 -0.084 0.000 1.030 226 V CA -0.131 62.132 62.300 -0.061 0.000 0.844 226 V CB 1.136 32.926 31.823 -0.054 0.000 1.015 226 V HN 0.617 nan 8.190 nan 0.000 0.460 227 S N 6.240 121.886 115.700 -0.090 0.000 2.560 227 S HA 0.427 4.894 4.470 -0.006 0.000 0.276 227 S C 0.002 174.506 174.600 -0.161 0.000 1.350 227 S CA -0.351 57.775 58.200 -0.123 0.000 1.024 227 S CB 0.613 63.736 63.200 -0.129 0.000 0.864 227 S HN 0.969 nan 8.310 nan 0.000 0.536 228 R N -0.135 120.248 120.500 -0.196 0.000 2.752 228 R HA 0.535 4.871 4.340 -0.006 0.000 0.271 228 R C -1.481 174.677 176.300 -0.238 0.000 1.026 228 R CA -1.035 54.941 56.100 -0.205 0.000 0.901 228 R CB 0.586 30.815 30.300 -0.119 0.000 1.243 228 R HN 0.689 nan 8.270 nan 0.000 0.463 229 H N 0.354 119.408 119.070 -0.028 0.000 2.502 229 H HA 0.517 5.070 4.556 -0.006 0.000 0.338 229 H C -0.300 174.989 175.328 -0.064 0.000 1.155 229 H CA -0.575 55.423 56.048 -0.083 0.000 1.237 229 H CB 1.517 31.269 29.762 -0.016 0.000 1.534 229 H HN 0.302 nan 8.280 nan 0.000 0.523 230 I N 2.756 123.244 120.570 -0.137 0.000 2.509 230 I HA 0.210 4.377 4.170 -0.006 0.000 0.293 230 I C -0.608 175.250 176.117 -0.431 0.000 1.020 230 I CA -0.630 60.553 61.300 -0.195 0.000 1.088 230 I CB 1.185 38.997 38.000 -0.312 0.000 1.267 230 I HN 0.440 nan 8.210 nan 0.000 0.430 231 Y N 4.861 124.984 120.300 -0.295 0.000 2.598 231 Y HA 0.659 5.205 4.550 -0.006 0.000 0.340 231 Y C -0.634 175.033 175.900 -0.389 0.000 1.038 231 Y CA -1.092 56.898 58.100 -0.183 0.000 1.100 231 Y CB 2.000 40.579 38.460 0.200 0.000 1.281 231 Y HN 0.269 nan 8.280 nan 0.000 0.488 232 F N 2.249 122.483 119.950 0.473 0.000 2.588 232 F HA 0.556 5.080 4.527 -0.006 0.000 0.318 232 F C -0.928 175.117 175.800 0.408 0.000 1.155 232 F CA -0.962 57.245 58.000 0.346 0.000 0.967 232 F CB 1.539 40.697 39.000 0.264 0.000 1.236 232 F HN 0.392 nan 8.300 nan 0.000 0.455 233 F N -0.466 119.706 119.950 0.371 0.000 2.754 233 F HA 0.693 5.217 4.527 -0.006 0.000 0.320 233 F C -0.576 175.355 175.800 0.219 0.000 1.156 233 F CA -1.549 56.594 58.000 0.238 0.000 0.950 233 F CB 1.163 40.276 39.000 0.188 0.000 1.388 233 F HN 0.223 nan 8.300 nan 0.000 0.485 234 S N 0.825 116.713 115.700 0.313 0.000 2.474 234 S HA 0.716 5.182 4.470 -0.006 0.000 0.276 234 S C -0.487 174.371 174.600 0.430 0.000 1.227 234 S CA -0.081 58.270 58.200 0.253 0.000 1.050 234 S CB -0.125 63.201 63.200 0.210 0.000 0.939 234 S HN 1.064 nan 8.310 nan 0.000 0.490 235 A N 5.646 128.648 122.820 0.305 0.000 2.318 235 A HA 0.618 4.934 4.320 -0.006 0.000 0.324 235 A C 0.082 177.756 177.584 0.149 0.000 1.170 235 A CA -0.888 51.308 52.037 0.265 0.000 0.810 235 A CB 0.777 19.836 19.000 0.098 0.000 1.198 235 A HN 0.829 nan 8.150 nan 0.000 0.484 236 R N 2.219 122.652 120.500 -0.112 0.000 2.234 236 R HA 0.560 4.896 4.340 -0.006 0.000 0.324 236 R C 0.276 176.393 176.300 -0.305 0.000 1.054 236 R CA 1.211 57.041 56.100 -0.450 0.000 0.912 236 R CB -0.030 29.422 30.300 -1.412 0.000 1.030 236 R HN 1.695 nan 8.270 nan 0.000 0.455 237 G N 3.621 112.308 108.800 -0.189 0.000 2.278 237 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.265 237 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.265 237 G C -0.198 174.647 174.900 -0.091 0.000 1.329 237 G CA -0.637 44.359 45.100 -0.173 0.000 1.017 237 G HN 0.530 nan 8.290 nan 0.000 0.472 238 R N -0.677 119.769 120.500 -0.089 0.000 2.323 238 R HA 0.238 4.575 4.340 -0.006 0.000 0.198 238 R C 0.017 176.345 176.300 0.047 0.000 0.988 238 R CA 0.756 56.847 56.100 -0.016 0.000 1.041 238 R CB -0.170 30.124 30.300 -0.011 0.000 0.926 238 R HN 0.313 nan 8.270 nan 0.000 0.476 239 I N -0.174 120.406 120.570 0.017 0.000 2.499 239 I HA 0.151 4.317 4.170 -0.006 0.000 0.288 239 I C -1.093 175.108 176.117 0.140 0.000 1.048 239 I CA -0.886 60.494 61.300 0.133 0.000 1.062 239 I CB 2.106 40.139 38.000 0.055 0.000 1.238 239 I HN -0.224 nan 8.210 nan 0.000 0.426 240 D N 7.365 127.948 120.400 0.305 0.000 2.473 240 D HA 0.468 5.104 4.640 -0.006 0.000 0.253 240 D C -2.139 174.375 176.300 0.356 0.000 1.233 240 D CA -1.934 52.225 54.000 0.266 0.000 0.908 240 D CB 2.574 43.538 40.800 0.273 0.000 1.170 240 D HN 0.076 nan 8.370 nan 0.000 0.558 241 P HA -0.174 nan 4.420 nan 0.000 0.216 241 P C 1.595 179.050 177.300 0.258 0.000 1.157 241 P CA 1.040 64.255 63.100 0.191 0.000 0.880 241 P CB 0.222 31.887 31.700 -0.058 0.000 0.791 242 L N -1.429 119.905 121.223 0.185 0.000 2.129 242 L HA -0.180 4.157 4.340 -0.006 0.000 0.212 242 L C 2.314 179.292 176.870 0.181 0.000 1.087 242 L CA 1.307 56.237 54.840 0.149 0.000 0.757 242 L CB -1.008 41.084 42.059 0.054 0.000 0.896 242 L HN -0.085 nan 8.230 nan 0.000 0.434 243 V N -1.357 118.703 119.914 0.243 0.000 2.307 243 V HA -0.290 3.826 4.120 -0.006 0.000 0.245 243 V C 2.132 178.240 176.094 0.023 0.000 1.045 243 V CA 1.713 64.085 62.300 0.120 0.000 1.024 243 V CB -0.680 31.172 31.823 0.047 0.000 0.651 243 V HN 0.306 nan 8.190 nan 0.000 0.449 244 Y N -0.595 119.772 120.300 0.112 0.000 2.373 244 Y HA -0.089 4.458 4.550 -0.006 0.000 0.293 244 Y C 2.080 178.024 175.900 0.073 0.000 1.129 244 Y CA 1.058 59.240 58.100 0.137 0.000 1.226 244 Y CB -0.437 38.154 38.460 0.219 0.000 1.000 244 Y HN 0.201 nan 8.280 nan 0.000 0.549 245 L N 0.383 121.681 121.223 0.125 0.000 2.027 245 L HA -0.160 4.177 4.340 -0.006 0.000 0.206 245 L C 2.063 178.785 176.870 -0.247 0.000 1.074 245 L CA 2.106 56.827 54.840 -0.198 0.000 0.745 245 L CB -0.924 40.941 42.059 -0.324 0.000 0.898 245 L HN 0.168 nan 8.230 nan 0.000 0.433 246 D N -0.433 119.885 120.400 -0.137 0.000 2.103 246 D HA -0.250 4.387 4.640 -0.006 0.000 0.190 246 D C 1.885 178.155 176.300 -0.050 0.000 0.997 246 D CA 1.757 55.705 54.000 -0.087 0.000 0.833 246 D CB -0.115 40.733 40.800 0.080 0.000 0.961 246 D HN 0.407 nan 8.370 nan 0.000 0.447 247 E N -0.702 119.482 120.200 -0.026 0.000 2.267 247 E HA -0.157 4.189 4.350 -0.006 0.000 0.197 247 E C 1.978 178.570 176.600 -0.014 0.000 0.998 247 E CA 0.382 56.773 56.400 -0.016 0.000 0.830 247 E CB -0.550 29.127 29.700 -0.039 0.000 0.751 247 E HN 0.483 nan 8.360 nan 0.000 0.491 248 F N 1.254 121.051 119.950 -0.255 0.000 2.074 248 F HA -0.067 4.456 4.527 -0.006 0.000 0.293 248 F C 2.090 177.707 175.800 -0.305 0.000 1.116 248 F CA 0.958 58.725 58.000 -0.388 0.000 1.212 248 F CB -0.630 37.767 39.000 -1.005 0.000 0.998 248 F HN -0.116 nan 8.300 nan 0.000 0.471 249 L N 0.543 121.221 121.223 -0.908 0.000 2.043 249 L HA -0.250 4.087 4.340 -0.006 0.000 0.212 249 L C 2.755 179.520 176.870 -0.175 0.000 1.075 249 L CA 1.648 55.939 54.840 -0.916 0.000 0.752 249 L CB -0.710 40.751 42.059 -0.997 0.000 0.891 249 L HN 0.117 nan 8.230 nan 0.000 0.432 250 R N 0.065 120.530 120.500 -0.059 0.000 2.081 250 R HA -0.131 4.206 4.340 -0.006 0.000 0.235 250 R C 1.501 177.806 176.300 0.009 0.000 1.131 250 R CA 1.715 57.853 56.100 0.063 0.000 0.960 250 R CB -0.509 29.836 30.300 0.075 0.000 0.856 250 R HN 0.439 nan 8.270 nan 0.000 0.436 251 N N -0.389 118.293 118.700 -0.031 0.000 2.280 251 N HA 0.053 4.790 4.740 -0.006 0.000 0.192 251 N C -0.593 174.911 175.510 -0.011 0.000 1.109 251 N CA 0.107 53.153 53.050 -0.007 0.000 0.855 251 N CB 0.841 39.346 38.487 0.030 0.000 0.974 251 N HN -0.047 nan 8.380 nan 0.000 0.482 252 S N -0.216 115.442 115.700 -0.069 0.000 2.638 252 S HA 0.519 4.986 4.470 -0.006 0.000 0.302 252 S C -0.669 173.940 174.600 0.016 0.000 1.096 252 S CA -0.925 57.255 58.200 -0.033 0.000 0.953 252 S CB 1.989 65.090 63.200 -0.165 0.000 1.107 252 S HN 0.192 nan 8.310 nan 0.000 0.503 253 E N 0.014 120.164 120.200 -0.084 0.000 2.416 253 E HA 0.559 4.906 4.350 -0.006 0.000 0.273 253 E C -3.160 173.085 176.600 -0.592 0.000 0.935 253 E CA -2.489 53.558 56.400 -0.589 0.000 0.784 253 E CB 0.249 29.671 29.700 -0.463 0.000 1.301 253 E HN 0.153 nan 8.360 nan 0.000 0.454 254 P HA -0.025 nan 4.420 nan 0.000 0.269 254 P C -1.002 176.079 177.300 -0.364 0.000 1.205 254 P CA -0.035 62.655 63.100 -0.684 0.000 0.780 254 P CB 0.413 31.520 31.700 -0.989 0.000 0.858 255 V N 2.585 122.382 119.914 -0.194 0.000 2.686 255 V HA 0.223 4.340 4.120 -0.006 0.000 0.306 255 V C 0.009 176.138 176.094 0.058 0.000 1.065 255 V CA -0.877 61.393 62.300 -0.050 0.000 0.894 255 V CB 1.851 33.728 31.823 0.090 0.000 1.004 255 V HN 0.438 nan 8.190 nan 0.000 0.424 256 L N 4.181 125.459 121.223 0.091 0.000 2.597 256 L HA 0.252 4.588 4.340 -0.006 0.000 0.271 256 L C 0.804 177.783 176.870 0.182 0.000 1.157 256 L CA -0.234 54.746 54.840 0.232 0.000 0.928 256 L CB 0.296 42.445 42.059 0.151 0.000 1.216 256 L HN 0.742 nan 8.230 nan 0.000 0.481 257 K N 5.957 126.483 120.400 0.211 0.000 2.437 257 K HA -0.084 4.233 4.320 -0.006 0.000 0.277 257 K C 0.004 176.654 176.600 0.083 0.000 1.073 257 K CA 0.435 56.799 56.287 0.127 0.000 1.105 257 K CB 0.206 32.767 32.500 0.101 0.000 0.881 257 K HN 0.649 nan 8.250 nan 0.000 0.475 258 R N 3.110 123.652 120.500 0.071 0.000 2.641 258 R HA 0.194 4.531 4.340 -0.006 0.000 0.269 258 R C -0.827 175.504 176.300 0.053 0.000 1.074 258 R CA -0.610 55.527 56.100 0.061 0.000 1.133 258 R CB 0.695 31.034 30.300 0.065 0.000 1.029 258 R HN 0.457 nan 8.270 nan 0.000 0.488 259 V N 4.372 124.320 119.914 0.056 0.000 2.488 259 V HA 0.099 4.215 4.120 -0.006 0.000 0.277 259 V C 0.001 176.174 176.094 0.131 0.000 1.046 259 V CA -0.124 62.211 62.300 0.057 0.000 0.986 259 V CB 1.294 33.125 31.823 0.014 0.000 0.989 259 V HN 0.797 nan 8.190 nan 0.000 0.475 260 N N 6.313 125.078 118.700 0.108 0.000 2.598 260 N HA 0.350 5.087 4.740 -0.006 0.000 0.309 260 N C -0.254 175.329 175.510 0.121 0.000 1.645 260 N CA -0.309 52.808 53.050 0.111 0.000 0.936 260 N CB 0.618 39.105 38.487 0.000 0.000 1.323 260 N HN 0.887 nan 8.380 nan 0.000 0.497 261 R N -3.069 117.605 120.500 0.290 0.000 3.529 261 R HA 0.029 4.366 4.340 -0.006 0.000 0.278 261 R C -0.825 175.533 176.300 0.096 0.000 0.963 261 R CA -0.725 55.521 56.100 0.244 0.000 0.863 261 R CB -0.905 29.427 30.300 0.054 0.000 1.335 261 R HN -0.030 nan 8.270 nan 0.000 0.543 262 T N -0.753 113.829 114.554 0.048 0.000 3.624 262 T HA 0.335 4.682 4.350 -0.006 0.000 0.231 262 T C 0.714 175.424 174.700 0.018 0.000 0.865 262 T CA 0.125 62.212 62.100 -0.022 0.000 0.926 262 T CB -0.248 68.679 68.868 0.099 0.000 1.189 262 T HN 0.719 nan 8.240 nan 0.000 0.640 269 K N 0.182 120.570 120.400 -0.020 0.000 2.372 269 K HA 0.579 4.896 4.320 -0.006 0.000 0.251 269 K C -0.988 175.596 176.600 -0.025 0.000 1.055 269 K CA -0.452 55.819 56.287 -0.027 0.000 0.879 269 K CB 1.701 34.179 32.500 -0.037 0.000 1.384 269 K HN 0.755 nan 8.250 nan 0.000 0.465 270 Q N 1.143 120.920 119.800 -0.038 0.000 3.562 270 Q HA -0.040 4.296 4.340 -0.006 0.000 0.137 270 Q C -0.520 175.450 176.000 -0.050 0.000 0.942 270 Q CA 0.153 55.936 55.803 -0.034 0.000 1.337 270 Q CB 0.001 28.739 28.738 -0.001 0.000 1.301 270 Q HN 0.724 nan 8.270 nan 0.000 0.629 271 E N 2.794 122.907 120.200 -0.145 0.000 2.250 271 E HA 0.072 4.418 4.350 -0.006 0.000 0.192 271 E C -0.320 176.269 176.600 -0.018 0.000 0.986 271 E CA 0.402 56.680 56.400 -0.204 0.000 0.849 271 E CB 0.311 29.719 29.700 -0.487 0.000 0.797 271 E HN 0.529 nan 8.360 nan 0.000 0.482 272 Y N 1.355 121.694 120.300 0.065 0.000 2.549 272 Y HA 0.329 4.875 4.550 -0.006 0.000 0.339 272 Y C -0.191 175.775 175.900 0.111 0.000 1.053 272 Y CA -1.526 56.630 58.100 0.093 0.000 1.105 272 Y CB 1.875 40.409 38.460 0.124 0.000 1.258 272 Y HN -0.063 nan 8.280 nan 0.000 0.478 273 Q N 1.474 121.461 119.800 0.312 0.000 2.305 273 Q HA 0.271 4.608 4.340 -0.006 0.000 0.271 273 Q C -0.492 175.663 176.000 0.258 0.000 1.046 273 Q CA -0.814 55.118 55.803 0.216 0.000 0.798 273 Q CB 2.332 31.147 28.738 0.128 0.000 1.286 273 Q HN 0.751 nan 8.270 nan 0.000 0.435 274 L N 2.095 123.484 121.223 0.278 0.000 2.211 274 L HA -0.061 4.275 4.340 -0.006 0.000 0.216 274 L C -0.338 176.754 176.870 0.371 0.000 1.092 274 L CA 2.084 57.142 54.840 0.363 0.000 0.767 274 L CB -0.058 42.204 42.059 0.339 0.000 0.894 274 L HN 0.721 nan 8.230 nan 0.000 0.437 275 L N -2.377 118.985 121.223 0.232 0.000 2.397 275 L HA 0.362 4.698 4.340 -0.006 0.000 0.251 275 L C -0.096 176.878 176.870 0.173 0.000 1.064 275 L CA -1.133 53.845 54.840 0.229 0.000 0.859 275 L CB 1.538 43.694 42.059 0.162 0.000 1.468 275 L HN -0.335 nan 8.230 nan 0.000 0.411 276 K N 0.333 120.857 120.400 0.207 0.000 2.154 276 K HA 0.145 4.462 4.320 -0.006 0.000 0.264 276 K C -0.085 176.650 176.600 0.224 0.000 1.008 276 K CA -0.594 55.804 56.287 0.185 0.000 0.937 276 K CB 1.088 33.698 32.500 0.183 0.000 1.002 276 K HN 0.507 nan 8.250 nan 0.000 0.469 277 D N 0.972 121.483 120.400 0.185 0.000 2.149 277 D HA -0.107 4.530 4.640 -0.006 0.000 0.201 277 D C 0.762 177.214 176.300 0.253 0.000 0.972 277 D CA 1.244 55.379 54.000 0.224 0.000 0.835 277 D CB 0.202 41.086 40.800 0.140 0.000 0.966 277 D HN 0.405 nan 8.370 nan 0.000 0.476 278 N N 0.930 119.728 118.700 0.164 0.000 2.398 278 N HA -0.042 4.695 4.740 -0.006 0.000 0.188 278 N C 1.781 177.327 175.510 0.060 0.000 1.122 278 N CA -0.086 53.022 53.050 0.097 0.000 0.866 278 N CB 0.221 38.757 38.487 0.082 0.000 0.970 278 N HN 0.149 nan 8.380 nan 0.000 0.462 279 L N 0.893 122.190 121.223 0.123 0.000 2.043 279 L HA -0.086 4.250 4.340 -0.006 0.000 0.212 279 L C 1.997 178.765 176.870 -0.169 0.000 1.075 279 L CA 1.387 56.264 54.840 0.061 0.000 0.752 279 L CB -0.990 41.182 42.059 0.189 0.000 0.891 279 L HN -0.022 nan 8.230 nan 0.000 0.432 280 V N -0.307 119.323 119.914 -0.473 0.000 2.546 280 V HA -0.337 3.780 4.120 -0.006 0.000 0.254 280 V C 2.874 178.778 176.094 -0.317 0.000 1.076 280 V CA 2.128 63.948 62.300 -0.801 0.000 1.087 280 V CB -0.459 30.470 31.823 -1.490 0.000 0.674 280 V HN 0.657 nan 8.190 nan 0.000 0.470 281 R N 1.111 121.504 120.500 -0.178 0.000 2.061 281 R HA -0.099 4.237 4.340 -0.006 0.000 0.230 281 R C 2.658 178.923 176.300 -0.059 0.000 1.140 281 R CA 2.174 58.224 56.100 -0.083 0.000 0.940 281 R CB -0.844 29.438 30.300 -0.030 0.000 0.839 281 R HN 0.708 nan 8.270 nan 0.000 0.429 282 S N -0.889 114.782 115.700 -0.048 0.000 2.419 282 S HA -0.186 4.280 4.470 -0.006 0.000 0.233 282 S C 1.997 176.499 174.600 -0.163 0.000 1.016 282 S CA 1.036 59.229 58.200 -0.012 0.000 0.974 282 S CB -0.652 62.612 63.200 0.107 0.000 0.786 282 S HN 0.502 nan 8.310 nan 0.000 0.492 283 Y N 2.918 122.928 120.300 -0.483 0.000 2.314 283 Y HA 0.080 4.626 4.550 -0.006 0.000 0.293 283 Y C 2.047 177.834 175.900 -0.189 0.000 1.129 283 Y CA 1.272 59.035 58.100 -0.561 0.000 1.201 283 Y CB -0.388 37.760 38.460 -0.520 0.000 0.999 283 Y HN 0.218 nan 8.280 nan 0.000 0.541 284 N N 0.371 119.016 118.700 -0.091 0.000 2.135 284 N HA -0.127 4.609 4.740 -0.006 0.000 0.186 284 N C 1.683 177.145 175.510 -0.081 0.000 1.027 284 N CA 1.458 54.461 53.050 -0.079 0.000 0.849 284 N CB -0.306 38.167 38.487 -0.023 0.000 1.002 284 N HN 0.355 nan 8.380 nan 0.000 0.425 285 K N 1.057 121.430 120.400 -0.046 0.000 2.103 285 K HA -0.051 4.265 4.320 -0.006 0.000 0.207 285 K C 2.064 178.646 176.600 -0.029 0.000 1.048 285 K CA 1.216 57.491 56.287 -0.021 0.000 0.930 285 K CB -0.131 32.374 32.500 0.009 0.000 0.716 285 K HN 0.124 nan 8.250 nan 0.000 0.444 286 A N 1.682 124.503 122.820 0.001 0.000 1.841 286 A HA -0.169 4.147 4.320 -0.006 0.000 0.216 286 A C 2.180 179.650 177.584 -0.189 0.000 1.199 286 A CA 1.380 53.443 52.037 0.045 0.000 0.621 286 A CB -0.838 18.421 19.000 0.432 0.000 0.835 286 A HN 0.167 nan 8.150 nan 0.000 0.445 287 L N -0.797 120.240 121.223 -0.310 0.000 2.079 287 L HA -0.248 4.089 4.340 -0.006 0.000 0.210 287 L C 2.602 179.274 176.870 -0.329 0.000 1.081 287 L CA 1.896 56.432 54.840 -0.506 0.000 0.752 287 L CB -0.432 41.292 42.059 -0.558 0.000 0.896 287 L HN 0.410 nan 8.230 nan 0.000 0.433 288 K N 0.696 121.004 120.400 -0.153 0.000 1.987 288 K HA -0.218 4.099 4.320 -0.006 0.000 0.216 288 K C 2.054 178.610 176.600 -0.073 0.000 1.051 288 K CA 1.812 58.067 56.287 -0.053 0.000 0.942 288 K CB -0.144 32.343 32.500 -0.022 0.000 0.722 288 K HN 0.067 nan 8.250 nan 0.000 0.444 289 K N -0.188 120.159 120.400 -0.089 0.000 1.973 289 K HA -0.105 4.211 4.320 -0.006 0.000 0.210 289 K C 1.561 178.081 176.600 -0.133 0.000 1.045 289 K CA 1.522 57.758 56.287 -0.085 0.000 0.937 289 K CB -0.367 32.093 32.500 -0.067 0.000 0.721 289 K HN 0.196 nan 8.250 nan 0.000 0.438 290 N N 1.168 119.746 118.700 -0.203 0.000 2.586 290 N HA -0.038 4.698 4.740 -0.006 0.000 0.206 290 N C -0.873 174.426 175.510 -0.351 0.000 1.377 290 N CA -0.021 52.860 53.050 -0.283 0.000 0.871 290 N CB -0.166 38.091 38.487 -0.383 0.000 1.107 290 N HN 0.123 nan 8.380 nan 0.000 0.462 291 A N 1.293 123.958 122.820 -0.258 0.000 2.524 291 A HA 0.071 4.388 4.320 -0.006 0.000 0.271 291 A C -1.038 176.446 177.584 -0.166 0.000 1.097 291 A CA -0.784 51.124 52.037 -0.214 0.000 0.791 291 A CB -0.028 18.960 19.000 -0.020 0.000 1.028 291 A HN 0.446 nan 8.150 nan 0.000 0.518 292 P HA 0.108 nan 4.420 nan 0.000 0.249 292 P C -0.765 176.274 177.300 -0.436 0.000 1.229 292 P CA 0.763 63.698 63.100 -0.275 0.000 0.788 292 P CB -0.015 31.527 31.700 -0.262 0.000 1.072 293 Y N -1.274 119.108 120.300 0.136 0.000 2.581 293 Y HA 0.135 4.681 4.550 -0.006 0.000 0.337 293 Y C 1.739 177.739 175.900 0.167 0.000 1.108 293 Y CA -0.619 57.584 58.100 0.172 0.000 1.033 293 Y CB 1.179 39.778 38.460 0.232 0.000 1.318 293 Y HN -0.316 nan 8.280 nan 0.000 0.459 294 S N 0.417 116.248 115.700 0.218 0.000 2.423 294 S HA -0.164 4.303 4.470 -0.006 0.000 0.231 294 S C 1.738 176.366 174.600 0.047 0.000 1.014 294 S CA 1.390 59.655 58.200 0.109 0.000 0.965 294 S CB -0.294 62.948 63.200 0.069 0.000 0.785 294 S HN 0.784 nan 8.310 nan 0.000 0.495 295 I N 0.178 120.738 120.570 -0.016 0.000 2.335 295 I HA -0.120 4.046 4.170 -0.006 0.000 0.251 295 I C 1.174 177.126 176.117 -0.274 0.000 1.129 295 I CA 1.355 62.519 61.300 -0.226 0.000 1.402 295 I CB -0.139 37.629 38.000 -0.387 0.000 1.069 295 I HN 0.251 nan 8.210 nan 0.000 0.424 296 F N 0.492 120.449 119.950 0.012 0.000 2.802 296 F HA 0.133 4.657 4.527 -0.005 0.000 0.300 296 F C 2.169 177.954 175.800 -0.025 0.000 1.168 296 F CA 0.531 58.528 58.000 -0.006 0.000 1.433 296 F CB -0.401 38.591 39.000 -0.014 0.000 1.115 296 F HN 0.068 nan 8.300 nan 0.000 0.582 297 A N 0.056 122.936 122.820 0.099 0.000 2.147 297 A HA 0.206 4.523 4.320 -0.006 0.000 0.211 297 A C 1.026 178.611 177.584 0.001 0.000 1.160 297 A CA -0.083 51.983 52.037 0.048 0.000 0.781 297 A CB -0.516 18.505 19.000 0.035 0.000 0.842 297 A HN 0.227 nan 8.150 nan 0.000 0.475 298 I N 1.070 121.609 120.570 -0.052 0.000 2.556 298 I HA 0.037 4.204 4.170 -0.006 0.000 0.284 298 I C 0.623 176.718 176.117 -0.037 0.000 1.114 298 I CA -0.051 61.191 61.300 -0.096 0.000 1.418 298 I CB 0.612 38.481 38.000 -0.219 0.000 1.394 298 I HN 0.139 nan 8.210 nan 0.000 0.552 299 K N 6.859 127.250 120.400 -0.015 0.000 2.368 299 K HA 0.060 4.377 4.320 -0.006 0.000 0.282 299 K C 0.269 176.877 176.600 0.014 0.000 1.035 299 K CA -0.015 56.279 56.287 0.011 0.000 0.973 299 K CB 0.339 32.852 32.500 0.022 0.000 0.957 299 K HN 0.738 nan 8.250 nan 0.000 0.474 300 N N 0.931 119.647 118.700 0.027 0.000 2.948 300 N HA -0.138 4.598 4.740 -0.006 0.000 0.239 300 N C 0.174 175.703 175.510 0.033 0.000 0.954 300 N CA 1.123 54.195 53.050 0.036 0.000 0.941 300 N CB -1.409 37.099 38.487 0.036 0.000 1.101 300 N HN 0.785 nan 8.380 nan 0.000 0.579 301 G N 1.078 109.886 108.800 0.015 0.000 2.621 301 G HA2 0.468 4.425 3.960 -0.006 0.000 0.271 301 G HA3 0.468 4.425 3.960 -0.006 0.000 0.271 301 G C -2.211 172.720 174.900 0.051 0.000 1.236 301 G CA -0.520 44.579 45.100 -0.002 0.000 0.958 301 G HN 0.014 nan 8.290 nan 0.000 0.512 302 P HA 0.311 nan 4.420 nan 0.000 0.276 302 P C -0.555 176.856 177.300 0.186 0.000 1.230 302 P CA -0.140 63.058 63.100 0.163 0.000 0.776 302 P CB 2.218 34.064 31.700 0.244 0.000 0.888 303 K N 1.508 122.057 120.400 0.250 0.000 2.557 303 K HA 0.077 4.394 4.320 -0.006 0.000 0.246 303 K C 2.178 178.997 176.600 0.366 0.000 1.206 303 K CA 1.187 57.659 56.287 0.308 0.000 0.820 303 K CB -1.000 31.611 32.500 0.186 0.000 1.588 303 K HN 0.432 nan 8.250 nan 0.000 0.409 304 S N 0.597 116.476 115.700 0.299 0.000 2.428 304 S HA -0.085 4.382 4.470 -0.006 0.000 0.230 304 S C 1.725 176.445 174.600 0.201 0.000 1.014 304 S CA 0.870 59.267 58.200 0.328 0.000 0.957 304 S CB -0.472 62.804 63.200 0.128 0.000 0.784 304 S HN 0.223 nan 8.310 nan 0.000 0.499 305 H N 0.761 119.882 119.070 0.084 0.000 2.543 305 H HA 0.129 4.681 4.556 -0.005 0.000 0.286 305 H C 1.803 177.016 175.328 -0.192 0.000 1.037 305 H CA 0.779 56.764 56.048 -0.106 0.000 1.250 305 H CB -0.297 29.380 29.762 -0.143 0.000 1.373 305 H HN 0.418 nan 8.280 nan 0.000 0.580 306 I N 0.251 120.958 120.570 0.228 0.000 2.286 306 I HA -0.134 4.033 4.170 -0.006 0.000 0.248 306 I C 2.544 178.822 176.117 0.268 0.000 1.115 306 I CA 1.353 62.832 61.300 0.298 0.000 1.392 306 I CB -0.600 37.696 38.000 0.494 0.000 1.065 306 I HN 0.202 nan 8.210 nan 0.000 0.418 307 G N -0.187 108.762 108.800 0.248 0.000 2.450 307 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.220 307 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.220 307 G C 1.930 176.883 174.900 0.089 0.000 1.130 307 G CA 0.837 45.995 45.100 0.096 0.000 0.760 307 G HN 0.369 nan 8.290 nan 0.000 0.557 308 R N -0.589 119.928 120.500 0.027 0.000 2.062 308 R HA 0.012 4.349 4.340 -0.006 0.000 0.226 308 R C 2.349 178.701 176.300 0.087 0.000 1.125 308 R CA 1.195 57.297 56.100 0.003 0.000 0.966 308 R CB -0.380 29.905 30.300 -0.024 0.000 0.861 308 R HN 0.572 nan 8.270 nan 0.000 0.433 309 H N 0.100 119.252 119.070 0.138 0.000 2.352 309 H HA -0.150 4.403 4.556 -0.005 0.000 0.299 309 H C 2.167 177.564 175.328 0.115 0.000 1.097 309 H CA 1.564 57.672 56.048 0.100 0.000 1.311 309 H CB -0.005 29.795 29.762 0.064 0.000 1.377 309 H HN 0.157 nan 8.280 nan 0.000 0.504 310 L N -0.229 121.160 121.223 0.277 0.000 1.970 310 L HA -0.228 4.109 4.340 -0.006 0.000 0.212 310 L C 2.601 179.674 176.870 0.338 0.000 1.071 310 L CA 1.263 56.261 54.840 0.262 0.000 0.751 310 L CB -0.295 41.897 42.059 0.221 0.000 0.889 310 L HN 0.339 nan 8.230 nan 0.000 0.432 311 M N -0.358 119.435 119.600 0.323 0.000 2.279 311 M HA -0.150 4.327 4.480 -0.006 0.000 0.264 311 M C 2.060 178.428 176.300 0.113 0.000 1.062 311 M CA 1.890 57.209 55.300 0.030 0.000 1.099 311 M CB -0.780 31.551 32.600 -0.448 0.000 1.394 311 M HN 0.113 nan 8.290 nan 0.000 0.426 312 T N 0.050 114.682 114.554 0.130 0.000 2.622 312 T HA -0.137 4.210 4.350 -0.006 0.000 0.266 312 T C 1.876 176.640 174.700 0.107 0.000 1.047 312 T CA 2.106 64.278 62.100 0.120 0.000 1.159 312 T CB -0.607 68.360 68.868 0.165 0.000 0.863 312 T HN 0.488 nan 8.240 nan 0.000 0.422 313 S N 1.247 117.023 115.700 0.126 0.000 2.359 313 S HA -0.132 4.335 4.470 -0.006 0.000 0.223 313 S C 1.673 176.329 174.600 0.094 0.000 1.039 313 S CA 1.477 59.731 58.200 0.090 0.000 1.042 313 S CB -0.744 62.512 63.200 0.093 0.000 0.915 313 S HN 0.505 nan 8.310 nan 0.000 0.439 314 F N 1.865 121.827 119.950 0.020 0.000 2.111 314 F HA -0.211 4.313 4.527 -0.006 0.000 0.300 314 F C 1.876 177.665 175.800 -0.017 0.000 1.088 314 F CA 1.287 59.286 58.000 -0.002 0.000 1.243 314 F CB -0.408 38.580 39.000 -0.021 0.000 0.996 314 F HN 0.120 nan 8.300 nan 0.000 0.483 315 L N 0.270 121.474 121.223 -0.033 0.000 2.109 315 L HA -0.108 4.228 4.340 -0.006 0.000 0.207 315 L C 2.861 179.632 176.870 -0.164 0.000 1.086 315 L CA 1.877 56.631 54.840 -0.143 0.000 0.760 315 L CB -1.120 40.948 42.059 0.015 0.000 0.910 315 L HN 0.422 nan 8.230 nan 0.000 0.437 316 S N -1.047 114.594 115.700 -0.098 0.000 2.355 316 S HA -0.232 4.234 4.470 -0.006 0.000 0.222 316 S C 1.938 176.480 174.600 -0.096 0.000 1.031 316 S CA 1.300 59.448 58.200 -0.087 0.000 0.993 316 S CB -0.628 62.538 63.200 -0.057 0.000 0.859 316 S HN 0.428 nan 8.310 nan 0.000 0.453 317 M N 0.871 120.406 119.600 -0.108 0.000 2.623 317 M HA 0.049 4.526 4.480 -0.006 0.000 0.258 317 M C 1.023 177.251 176.300 -0.119 0.000 1.067 317 M CA 0.963 56.205 55.300 -0.097 0.000 1.068 317 M CB -0.406 32.144 32.600 -0.083 0.000 1.409 317 M HN 0.215 nan 8.290 nan 0.000 0.504 318 K N -0.186 120.109 120.400 -0.174 0.000 2.372 318 K HA 0.286 4.602 4.320 -0.006 0.000 0.200 318 K C 1.318 177.914 176.600 -0.006 0.000 1.022 318 K CA 0.651 56.869 56.287 -0.116 0.000 1.125 318 K CB 0.708 33.056 32.500 -0.254 0.000 0.855 318 K HN 0.465 nan 8.250 nan 0.000 0.524 319 G N 1.633 110.412 108.800 -0.034 0.000 2.347 319 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.247 319 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.247 319 G C 0.558 175.430 174.900 -0.046 0.000 1.037 319 G CA 0.160 45.258 45.100 -0.003 0.000 0.622 319 G HN 0.308 nan 8.290 nan 0.000 0.521 320 L N 2.927 124.087 121.223 -0.105 0.000 3.168 320 L HA 0.166 4.503 4.340 -0.006 0.000 0.253 320 L C 2.511 179.310 176.870 -0.119 0.000 1.384 320 L CA 0.851 55.602 54.840 -0.147 0.000 1.131 320 L CB -0.981 40.942 42.059 -0.225 0.000 1.552 320 L HN 0.535 nan 8.230 nan 0.000 0.431 321 T N -3.568 110.926 114.554 -0.100 0.000 2.857 321 T HA -0.146 4.201 4.350 -0.006 0.000 0.266 321 T C 1.474 176.100 174.700 -0.125 0.000 1.048 321 T CA 0.888 62.922 62.100 -0.109 0.000 1.139 321 T CB 0.033 68.838 68.868 -0.105 0.000 0.874 321 T HN 0.389 nan 8.240 nan 0.000 0.455 322 E N 1.527 121.662 120.200 -0.109 0.000 2.130 322 E HA -0.039 4.308 4.350 -0.006 0.000 0.196 322 E C 1.926 178.457 176.600 -0.116 0.000 0.998 322 E CA 0.844 57.179 56.400 -0.110 0.000 0.806 322 E CB -0.611 29.041 29.700 -0.079 0.000 0.738 322 E HN 0.320 nan 8.360 nan 0.000 0.459 323 L N 0.934 122.086 121.223 -0.117 0.000 2.353 323 L HA -0.134 4.203 4.340 -0.006 0.000 0.220 323 L C 1.672 178.436 176.870 -0.176 0.000 1.133 323 L CA 1.734 56.485 54.840 -0.149 0.000 0.798 323 L CB -0.794 41.170 42.059 -0.157 0.000 0.922 323 L HN 0.120 nan 8.230 nan 0.000 0.445 324 T N -0.385 114.085 114.554 -0.140 0.000 2.643 324 T HA -0.195 4.151 4.350 -0.006 0.000 0.264 324 T C 1.640 176.316 174.700 -0.041 0.000 1.045 324 T CA 1.900 63.938 62.100 -0.102 0.000 1.155 324 T CB -0.508 68.299 68.868 -0.103 0.000 0.863 324 T HN 0.528 nan 8.240 nan 0.000 0.420 325 N N 0.751 119.389 118.700 -0.103 0.000 2.069 325 N HA -0.167 4.569 4.740 -0.006 0.000 0.196 325 N C 1.862 177.443 175.510 0.118 0.000 1.024 325 N CA 1.413 54.462 53.050 -0.002 0.000 0.869 325 N CB -0.526 37.900 38.487 -0.103 0.000 1.035 325 N HN 0.156 nan 8.380 nan 0.000 0.434 326 V N 0.986 120.884 119.914 -0.027 0.000 2.237 326 V HA -0.187 3.930 4.120 -0.006 0.000 0.245 326 V C 2.360 178.383 176.094 -0.119 0.000 1.046 326 V CA 1.474 63.732 62.300 -0.071 0.000 1.007 326 V CB -0.633 31.109 31.823 -0.135 0.000 0.638 326 V HN 0.155 nan 8.190 nan 0.000 0.445 327 V N 1.035 120.807 119.914 -0.238 0.000 2.469 327 V HA -0.187 3.929 4.120 -0.006 0.000 0.251 327 V C 2.365 178.358 176.094 -0.168 0.000 1.064 327 V CA 2.164 64.260 62.300 -0.340 0.000 1.066 327 V CB -1.217 30.259 31.823 -0.578 0.000 0.667 327 V HN 0.646 nan 8.190 nan 0.000 0.461 328 G N -1.246 107.542 108.800 -0.018 0.000 3.042 328 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.212 328 G HA3 -0.039 3.918 3.960 -0.006 0.000 0.212 328 G C 0.590 175.426 174.900 -0.107 0.000 1.166 328 G CA 0.341 45.439 45.100 -0.003 0.000 0.767 328 G HN 0.646 nan 8.290 nan 0.000 0.546 329 N N -0.902 117.778 118.700 -0.034 0.000 2.727 329 N HA -0.149 4.587 4.740 -0.006 0.000 0.251 329 N C -0.762 174.696 175.510 -0.088 0.000 1.040 329 N CA -0.220 52.792 53.050 -0.065 0.000 0.712 329 N CB -0.768 37.646 38.487 -0.121 0.000 0.912 329 N HN 0.354 nan 8.380 nan 0.000 0.545 330 W N 1.000 122.262 121.300 -0.063 0.000 2.238 330 W HA 0.280 4.937 4.660 -0.006 0.000 0.321 330 W C 0.772 177.266 176.519 -0.041 0.000 1.293 330 W CA -0.140 57.178 57.345 -0.046 0.000 1.204 330 W CB 0.844 30.276 29.460 -0.046 0.000 1.167 330 W HN 0.020 nan 8.180 nan 0.000 0.553 331 S N 3.053 118.846 115.700 0.155 0.000 2.515 331 S HA -0.100 4.366 4.470 -0.006 0.000 0.285 331 S C 0.117 174.784 174.600 0.111 0.000 1.265 331 S CA -0.422 57.833 58.200 0.092 0.000 1.079 331 S CB 0.133 63.368 63.200 0.058 0.000 0.877 331 S HN 0.415 nan 8.310 nan 0.000 0.493 332 D N 1.460 121.898 120.400 0.064 0.000 2.382 332 D HA 0.071 4.707 4.640 -0.006 0.000 0.240 332 D C 0.390 176.711 176.300 0.034 0.000 1.146 332 D CA -0.015 54.011 54.000 0.043 0.000 0.897 332 D CB 0.561 41.372 40.800 0.018 0.000 1.197 332 D HN 0.329 nan 8.370 nan 0.000 0.432 333 K N 2.437 122.850 120.400 0.021 0.000 2.538 333 K HA 0.105 4.421 4.320 -0.006 0.000 0.215 333 K C 1.907 178.507 176.600 0.000 0.000 1.345 333 K CA -0.074 56.221 56.287 0.014 0.000 0.985 333 K CB 0.403 32.914 32.500 0.018 0.000 1.116 333 K HN 0.394 nan 8.250 nan 0.000 0.582 334 R N 1.276 121.773 120.500 -0.006 0.000 2.073 334 R HA 0.026 4.362 4.340 -0.006 0.000 0.234 334 R C 1.048 177.338 176.300 -0.017 0.000 1.134 334 R CA 1.201 57.293 56.100 -0.014 0.000 0.952 334 R CB -0.265 30.024 30.300 -0.019 0.000 0.850 334 R HN -0.019 nan 8.270 nan 0.000 0.433 335 A N 1.174 123.984 122.820 -0.017 0.000 2.388 335 A HA 0.209 4.525 4.320 -0.006 0.000 0.257 335 A C 0.157 177.730 177.584 -0.017 0.000 1.095 335 A CA -0.275 51.748 52.037 -0.023 0.000 0.791 335 A CB 0.844 19.828 19.000 -0.026 0.000 1.029 335 A HN 0.226 nan 8.150 nan 0.000 0.489 336 S N 1.408 117.094 115.700 -0.024 0.000 2.558 336 S HA 0.244 4.710 4.470 -0.006 0.000 0.287 336 S C 1.629 176.228 174.600 -0.001 0.000 1.321 336 S CA 0.115 58.306 58.200 -0.016 0.000 1.048 336 S CB 0.264 63.448 63.200 -0.027 0.000 0.844 336 S HN 1.596 nan 8.310 nan 0.000 0.512 337 A N 4.740 127.564 122.820 0.008 0.000 1.881 337 A HA -0.122 4.194 4.320 -0.006 0.000 0.219 337 A C 2.259 179.864 177.584 0.034 0.000 1.215 337 A CA 2.384 54.432 52.037 0.019 0.000 0.648 337 A CB -1.319 17.692 19.000 0.019 0.000 0.832 337 A HN 0.844 nan 8.150 nan 0.000 0.455 338 V N -0.434 119.507 119.914 0.045 0.000 2.427 338 V HA -0.196 3.920 4.120 -0.006 0.000 0.248 338 V C 3.003 179.186 176.094 0.147 0.000 1.051 338 V CA 1.823 64.177 62.300 0.090 0.000 1.048 338 V CB -1.072 30.811 31.823 0.100 0.000 0.666 338 V HN 0.663 nan 8.190 nan 0.000 0.456 339 A N -0.240 122.624 122.820 0.073 0.000 1.972 339 A HA -0.208 4.108 4.320 -0.006 0.000 0.219 339 A C 2.366 179.999 177.584 0.082 0.000 1.169 339 A CA 1.637 53.706 52.037 0.054 0.000 0.635 339 A CB -0.405 18.547 19.000 -0.079 0.000 0.810 339 A HN 0.526 nan 8.150 nan 0.000 0.446 340 R N -1.621 118.902 120.500 0.040 0.000 2.127 340 R HA -0.003 4.333 4.340 -0.006 0.000 0.217 340 R C 1.998 178.301 176.300 0.006 0.000 1.074 340 R CA 1.437 57.542 56.100 0.008 0.000 0.991 340 R CB -0.362 29.941 30.300 0.005 0.000 0.895 340 R HN 0.439 nan 8.270 nan 0.000 0.450 341 T N -0.347 114.229 114.554 0.036 0.000 2.942 341 T HA -0.060 4.286 4.350 -0.006 0.000 0.265 341 T C 1.640 176.353 174.700 0.022 0.000 1.062 341 T CA 1.734 63.853 62.100 0.030 0.000 1.139 341 T CB 0.150 69.042 68.868 0.041 0.000 0.883 341 T HN 0.455 nan 8.240 nan 0.000 0.468 342 T N -2.197 112.380 114.554 0.037 0.000 2.986 342 T HA 0.229 4.576 4.350 -0.006 0.000 0.264 342 T C 1.051 175.623 174.700 -0.213 0.000 0.964 342 T CA -0.299 61.758 62.100 -0.072 0.000 0.895 342 T CB -0.144 68.628 68.868 -0.160 0.000 1.163 342 T HN 0.327 nan 8.240 nan 0.000 0.517 343 Y N 1.691 121.906 120.300 -0.143 0.000 2.426 343 Y HA 0.391 4.937 4.550 -0.006 0.000 0.249 343 Y C 0.721 176.232 175.900 -0.650 0.000 1.103 343 Y CA -0.520 57.434 58.100 -0.243 0.000 1.256 343 Y CB 0.511 38.922 38.460 -0.082 0.000 1.208 343 Y HN 0.086 nan 8.280 nan 0.000 0.519 344 T N 1.986 116.263 114.554 -0.461 0.000 2.727 344 T HA 0.158 4.504 4.350 -0.006 0.000 0.298 344 T C 0.098 174.483 174.700 -0.524 0.000 0.942 344 T CA -0.160 61.717 62.100 -0.372 0.000 0.997 344 T CB 0.149 68.929 68.868 -0.147 0.000 0.917 344 T HN 0.295 nan 8.240 nan 0.000 0.487 345 H N 1.901 120.989 119.070 0.030 0.000 2.785 345 H HA 0.317 4.870 4.556 -0.006 0.000 0.268 345 H C 0.251 175.582 175.328 0.005 0.000 1.153 345 H CA -0.177 55.877 56.048 0.010 0.000 1.111 345 H CB 0.907 30.674 29.762 0.008 0.000 1.633 345 H HN 0.527 nan 8.280 nan 0.000 0.576 346 Q N 1.562 121.397 119.800 0.058 0.000 2.289 346 Q HA 0.374 4.710 4.340 -0.006 0.000 0.270 346 Q C -0.726 175.280 176.000 0.009 0.000 1.038 346 Q CA -0.734 55.093 55.803 0.041 0.000 0.812 346 Q CB 2.515 31.285 28.738 0.053 0.000 1.300 346 Q HN 0.338 nan 8.270 nan 0.000 0.427 347 I N -0.267 120.299 120.570 -0.008 0.000 2.662 347 I HA 0.439 4.606 4.170 -0.006 0.000 0.291 347 I C 0.104 176.225 176.117 0.006 0.000 1.046 347 I CA -0.584 60.702 61.300 -0.024 0.000 1.361 347 I CB 1.306 39.260 38.000 -0.076 0.000 1.429 347 I HN 0.384 nan 8.210 nan 0.000 0.558 348 T N 4.201 118.756 114.554 0.000 0.000 2.928 348 T HA 0.348 4.694 4.350 -0.006 0.000 0.305 348 T C 0.233 174.954 174.700 0.036 0.000 1.035 348 T CA -0.095 62.011 62.100 0.011 0.000 1.145 348 T CB 0.597 69.462 68.868 -0.006 0.000 0.963 348 T HN 0.772 nan 8.240 nan 0.000 0.545 349 A N 4.156 127.005 122.820 0.049 0.000 2.305 349 A HA 0.597 4.914 4.320 -0.006 0.000 0.322 349 A C 0.361 177.957 177.584 0.020 0.000 1.187 349 A CA -0.848 51.240 52.037 0.084 0.000 0.825 349 A CB 0.347 19.405 19.000 0.096 0.000 1.164 349 A HN 0.775 nan 8.150 nan 0.000 0.498 350 I N 2.747 123.312 120.570 -0.009 0.000 2.668 350 I HA 0.072 4.239 4.170 -0.006 0.000 0.285 350 I C -1.962 174.131 176.117 -0.039 0.000 1.168 350 I CA -1.145 60.070 61.300 -0.142 0.000 1.424 350 I CB -0.158 37.649 38.000 -0.321 0.000 1.377 350 I HN 0.393 nan 8.210 nan 0.000 0.560 351 P HA 0.065 nan 4.420 nan 0.000 0.268 351 P C 0.330 177.697 177.300 0.112 0.000 1.205 351 P CA -0.072 63.057 63.100 0.048 0.000 0.771 351 P CB 0.663 32.421 31.700 0.096 0.000 0.858 352 D N 0.444 120.938 120.400 0.157 0.000 2.182 352 D HA -0.198 4.439 4.640 -0.006 0.000 0.201 352 D C 1.527 178.031 176.300 0.339 0.000 0.986 352 D CA 1.263 55.369 54.000 0.177 0.000 0.847 352 D CB -0.347 40.444 40.800 -0.014 0.000 0.942 352 D HN 0.582 nan 8.370 nan 0.000 0.467 353 H N -1.120 118.107 119.070 0.261 0.000 2.556 353 H HA -0.078 4.474 4.556 -0.006 0.000 0.268 353 H C 1.637 176.978 175.328 0.023 0.000 0.996 353 H CA 0.420 56.616 56.048 0.246 0.000 1.157 353 H CB -0.722 29.134 29.762 0.156 0.000 1.355 353 H HN 0.299 nan 8.280 nan 0.000 0.597 354 Y N 1.848 121.843 120.300 -0.508 0.000 2.153 354 Y HA -0.058 4.488 4.550 -0.006 0.000 0.289 354 Y C 1.531 177.122 175.900 -0.516 0.000 1.127 354 Y CA 1.295 58.997 58.100 -0.663 0.000 1.131 354 Y CB -0.798 37.143 38.460 -0.865 0.000 0.995 354 Y HN 0.010 nan 8.280 nan 0.000 0.505 355 F N 0.523 120.130 119.950 -0.573 0.000 2.293 355 F HA -0.050 4.473 4.527 -0.005 0.000 0.300 355 F C 2.590 178.131 175.800 -0.432 0.000 1.086 355 F CA 0.964 58.487 58.000 -0.795 0.000 1.375 355 F CB -1.175 37.311 39.000 -0.856 0.000 1.045 355 F HN 0.179 nan 8.300 nan 0.000 0.516 356 A N 0.103 122.850 122.820 -0.121 0.000 1.933 356 A HA -0.165 4.151 4.320 -0.006 0.000 0.218 356 A C 2.115 179.711 177.584 0.019 0.000 1.175 356 A CA 1.584 53.517 52.037 -0.173 0.000 0.628 356 A CB -0.928 17.536 19.000 -0.893 0.000 0.814 356 A HN 0.371 nan 8.150 nan 0.000 0.444 357 L N -0.475 120.698 121.223 -0.084 0.000 2.240 357 L HA 0.021 4.357 4.340 -0.006 0.000 0.211 357 L C 1.934 178.900 176.870 0.159 0.000 1.106 357 L CA 1.444 56.325 54.840 0.069 0.000 0.793 357 L CB 0.041 42.108 42.059 0.014 0.000 0.927 357 L HN 0.131 nan 8.230 nan 0.000 0.446 358 V N -1.027 118.863 119.914 -0.040 0.000 3.506 358 V HA -0.003 4.114 4.120 -0.006 0.000 0.263 358 V C 2.296 178.692 176.094 0.503 0.000 1.203 358 V CA 0.986 63.355 62.300 0.114 0.000 1.133 358 V CB -0.451 31.233 31.823 -0.230 0.000 0.802 358 V HN 0.637 nan 8.190 nan 0.000 0.459 359 S N 0.065 116.060 115.700 0.492 0.000 2.527 359 S HA -0.022 4.444 4.470 -0.006 0.000 0.222 359 S C 1.286 176.126 174.600 0.401 0.000 0.985 359 S CA 0.259 58.839 58.200 0.633 0.000 0.921 359 S CB -0.154 63.456 63.200 0.682 0.000 0.772 359 S HN 0.579 nan 8.310 nan 0.000 0.529 360 R N -1.693 118.995 120.500 0.315 0.000 3.922 360 R HA -0.217 4.119 4.340 -0.006 0.000 0.447 360 R C 0.096 176.424 176.300 0.047 0.000 1.035 360 R CA 1.446 57.624 56.100 0.130 0.000 1.289 360 R CB -2.535 27.696 30.300 -0.114 0.000 1.906 360 R HN 0.551 nan 8.270 nan 0.000 0.540 361 Y N -0.777 119.596 120.300 0.121 0.000 2.519 361 Y HA 0.092 4.638 4.550 -0.006 0.000 0.287 361 Y C 0.912 176.618 175.900 -0.324 0.000 1.128 361 Y CA 0.882 58.935 58.100 -0.078 0.000 1.282 361 Y CB 0.319 38.746 38.460 -0.055 0.000 1.027 361 Y HN 0.081 nan 8.280 nan 0.000 0.551 362 Y N -1.516 118.878 120.300 0.156 0.000 2.665 362 Y HA 0.732 5.279 4.550 -0.006 0.000 0.336 362 Y C -0.252 175.701 175.900 0.088 0.000 1.085 362 Y CA -1.985 56.157 58.100 0.071 0.000 1.096 362 Y CB 1.097 39.528 38.460 -0.048 0.000 1.301 362 Y HN -0.284 nan 8.280 nan 0.000 0.493 363 A N 0.050 123.028 122.820 0.264 0.000 2.515 363 A HA 0.631 4.948 4.320 -0.006 0.000 0.296 363 A C -2.349 175.374 177.584 0.232 0.000 1.094 363 A CA -0.682 51.483 52.037 0.213 0.000 0.718 363 A CB 1.095 20.181 19.000 0.142 0.000 1.307 363 A HN 0.611 nan 8.150 nan 0.000 0.408 364 Y N 1.092 121.437 120.300 0.075 0.000 2.310 364 Y HA 0.464 5.010 4.550 -0.006 0.000 0.326 364 Y C -0.337 175.583 175.900 0.034 0.000 1.151 364 Y CA -0.793 57.336 58.100 0.049 0.000 1.195 364 Y CB 1.254 39.733 38.460 0.032 0.000 1.210 364 Y HN 0.617 nan 8.280 nan 0.000 0.483 365 D N 8.164 128.170 120.400 -0.657 0.000 2.499 365 D HA 0.269 4.905 4.640 -0.006 0.000 0.225 365 D C -2.063 173.622 176.300 -1.026 0.000 1.124 365 D CA -2.207 51.435 54.000 -0.597 0.000 0.938 365 D CB 1.350 41.993 40.800 -0.262 0.000 1.014 365 D HN 0.386 nan 8.370 nan 0.000 0.517 366 P HA -0.143 nan 4.420 nan 0.000 0.218 366 P C 1.416 178.553 177.300 -0.271 0.000 1.146 366 P CA 0.810 63.572 63.100 -0.562 0.000 0.820 366 P CB 0.584 32.151 31.700 -0.222 0.000 0.778 367 I N -0.920 119.512 120.570 -0.230 0.000 3.233 367 I HA -0.132 4.035 4.170 -0.006 0.000 0.228 367 I C 2.014 178.072 176.117 -0.097 0.000 1.039 367 I CA 1.218 62.446 61.300 -0.120 0.000 1.455 367 I CB -0.400 37.547 38.000 -0.088 0.000 1.311 367 I HN -0.101 nan 8.210 nan 0.000 0.437 368 S N 0.781 116.427 115.700 -0.089 0.000 2.493 368 S HA -0.161 4.306 4.470 -0.006 0.000 0.243 368 S C 0.669 175.243 174.600 -0.045 0.000 0.991 368 S CA 0.692 58.860 58.200 -0.053 0.000 0.957 368 S CB -0.682 62.494 63.200 -0.040 0.000 0.756 368 S HN 0.529 nan 8.310 nan 0.000 0.521 369 K N 1.044 121.388 120.400 -0.093 0.000 4.854 369 K HA -0.100 4.217 4.320 -0.006 0.000 0.338 369 K C -0.879 175.755 176.600 0.058 0.000 1.013 369 K CA 0.824 57.109 56.287 -0.004 0.000 1.072 369 K CB -1.156 31.393 32.500 0.083 0.000 1.642 369 K HN 0.613 nan 8.250 nan 0.000 0.426 370 E N 1.039 121.262 120.200 0.039 0.000 2.430 370 E HA 0.361 4.707 4.350 -0.006 0.000 0.279 370 E C -0.462 176.216 176.600 0.130 0.000 1.003 370 E CA -1.024 55.425 56.400 0.083 0.000 0.801 370 E CB 0.995 30.723 29.700 0.046 0.000 1.313 370 E HN 0.093 nan 8.360 nan 0.000 0.459 371 M N 2.026 121.693 119.600 0.113 0.000 2.152 371 M HA 0.332 4.809 4.480 -0.006 0.000 0.354 371 M C -0.424 175.986 176.300 0.184 0.000 1.173 371 M CA -0.762 54.589 55.300 0.085 0.000 1.110 371 M CB -0.403 32.041 32.600 -0.259 0.000 1.366 371 M HN 0.325 nan 8.290 nan 0.000 0.415 372 I N 2.526 123.206 120.570 0.182 0.000 2.452 372 I HA 0.208 4.374 4.170 -0.006 0.000 0.287 372 I C 0.961 177.197 176.117 0.198 0.000 1.079 372 I CA -0.488 60.910 61.300 0.163 0.000 1.387 372 I CB -0.098 37.953 38.000 0.085 0.000 1.404 372 I HN 0.604 nan 8.210 nan 0.000 0.522 373 A N 8.032 130.940 122.820 0.148 0.000 2.450 373 A HA 0.434 4.750 4.320 -0.006 0.000 0.255 373 A C 0.073 177.604 177.584 -0.087 0.000 1.096 373 A CA -0.363 51.608 52.037 -0.109 0.000 0.778 373 A CB 0.079 19.035 19.000 -0.073 0.000 1.031 373 A HN 0.711 nan 8.150 nan 0.000 0.494 374 L N 3.232 124.366 121.223 -0.148 0.000 2.265 374 L HA 0.239 4.576 4.340 -0.006 0.000 0.288 374 L C 0.752 177.586 176.870 -0.061 0.000 1.058 374 L CA -0.668 54.131 54.840 -0.070 0.000 0.809 374 L CB 1.027 43.048 42.059 -0.062 0.000 1.179 374 L HN 0.856 nan 8.230 nan 0.000 0.429 375 K N 2.225 122.607 120.400 -0.029 0.000 2.367 375 K HA 0.048 4.365 4.320 -0.006 0.000 0.275 375 K C -0.789 175.801 176.600 -0.018 0.000 1.125 375 K CA 0.244 56.522 56.287 -0.014 0.000 1.133 375 K CB 0.425 32.922 32.500 -0.004 0.000 0.875 375 K HN 0.441 nan 8.250 nan 0.000 0.467 376 D N 2.653 123.051 120.400 -0.003 0.000 2.609 376 D HA 0.073 4.709 4.640 -0.006 0.000 0.239 376 D C -0.027 176.293 176.300 0.033 0.000 1.229 376 D CA -0.541 53.459 54.000 0.001 0.000 0.808 376 D CB 1.697 42.483 40.800 -0.023 0.000 1.448 376 D HN 0.628 nan 8.370 nan 0.000 0.433 377 E N -0.411 119.807 120.200 0.031 0.000 2.216 377 E HA 0.007 4.353 4.350 -0.006 0.000 0.192 377 E C 0.433 177.074 176.600 0.069 0.000 0.988 377 E CA 0.596 57.022 56.400 0.042 0.000 0.834 377 E CB 0.122 29.838 29.700 0.026 0.000 0.772 377 E HN 0.420 nan 8.360 nan 0.000 0.479 378 T N 0.593 115.205 114.554 0.097 0.000 2.739 378 T HA 0.246 4.593 4.350 -0.006 0.000 0.298 378 T C -0.341 174.520 174.700 0.267 0.000 0.929 378 T CA -0.772 61.424 62.100 0.160 0.000 1.014 378 T CB 0.555 69.527 68.868 0.174 0.000 0.914 378 T HN -0.144 nan 8.240 nan 0.000 0.509 379 N N 4.890 123.698 118.700 0.180 0.000 2.419 379 N HA 0.329 5.065 4.740 -0.006 0.000 0.264 379 N C -1.071 174.499 175.510 0.099 0.000 1.031 379 N CA -2.326 50.809 53.050 0.142 0.000 0.951 379 N CB 1.388 39.946 38.487 0.118 0.000 1.101 379 N HN 0.240 nan 8.380 nan 0.000 0.488 380 P HA -0.171 nan 4.420 nan 0.000 0.215 380 P C 1.120 178.482 177.300 0.102 0.000 1.157 380 P CA 1.430 64.452 63.100 -0.130 0.000 0.868 380 P CB 0.262 31.642 31.700 -0.533 0.000 0.788 381 I N -0.283 120.340 120.570 0.088 0.000 2.614 381 I HA -0.143 4.024 4.170 -0.006 0.000 0.258 381 I C 2.371 178.768 176.117 0.466 0.000 1.189 381 I CA 1.243 62.659 61.300 0.195 0.000 1.462 381 I CB -0.606 37.432 38.000 0.063 0.000 1.092 381 I HN -0.003 nan 8.210 nan 0.000 0.442 382 E N 0.851 121.245 120.200 0.323 0.000 2.140 382 E HA -0.118 4.228 4.350 -0.006 0.000 0.191 382 E C 1.767 178.553 176.600 0.310 0.000 0.973 382 E CA 0.569 57.171 56.400 0.338 0.000 0.829 382 E CB 0.071 29.910 29.700 0.231 0.000 0.781 382 E HN 0.505 nan 8.360 nan 0.000 0.466 383 E N 0.028 120.362 120.200 0.225 0.000 2.409 383 E HA -0.168 4.178 4.350 -0.006 0.000 0.198 383 E C 1.477 178.270 176.600 0.323 0.000 1.024 383 E CA 0.503 57.002 56.400 0.165 0.000 0.861 383 E CB -0.033 29.794 29.700 0.212 0.000 0.788 383 E HN 0.356 nan 8.360 nan 0.000 0.521 384 W N 1.514 122.939 121.300 0.209 0.000 2.525 384 W HA -0.051 4.606 4.660 -0.006 0.000 0.288 384 W C 2.197 178.851 176.519 0.226 0.000 1.200 384 W CA 0.795 58.282 57.345 0.237 0.000 1.349 384 W CB 0.106 29.674 29.460 0.180 0.000 1.102 384 W HN -0.092 nan 8.180 nan 0.000 0.558 385 Q N -0.221 119.691 119.800 0.187 0.000 2.167 385 Q HA -0.192 4.145 4.340 -0.006 0.000 0.202 385 Q C 1.871 177.825 176.000 -0.076 0.000 0.970 385 Q CA 2.222 57.963 55.803 -0.103 0.000 0.855 385 Q CB -0.476 28.361 28.738 0.166 0.000 0.911 385 Q HN 0.440 nan 8.270 nan 0.000 0.438 386 H N -0.373 118.666 119.070 -0.052 0.000 2.317 386 H HA 0.023 4.575 4.556 -0.006 0.000 0.304 386 H C 1.715 177.009 175.328 -0.058 0.000 1.067 386 H CA 1.539 57.564 56.048 -0.037 0.000 1.352 386 H CB -0.438 29.329 29.762 0.009 0.000 1.398 386 H HN 0.438 nan 8.280 nan 0.000 0.510 387 I N -0.570 120.064 120.570 0.107 0.000 3.241 387 I HA -0.071 4.096 4.170 -0.006 0.000 0.280 387 I C 1.918 178.025 176.117 -0.017 0.000 1.320 387 I CA 1.329 62.658 61.300 0.049 0.000 1.413 387 I CB -0.179 37.870 38.000 0.083 0.000 1.060 387 I HN 0.277 nan 8.210 nan 0.000 0.500 388 E N 1.695 121.812 120.200 -0.139 0.000 2.075 388 E HA -0.081 4.266 4.350 -0.006 0.000 0.190 388 E C 1.043 177.559 176.600 -0.139 0.000 0.969 388 E CA 0.161 56.422 56.400 -0.232 0.000 0.815 388 E CB 0.098 29.468 29.700 -0.550 0.000 0.776 388 E HN 0.663 nan 8.360 nan 0.000 0.457 398 I N 2.506 123.054 120.570 -0.037 0.000 3.621 398 I HA 0.419 4.586 4.170 -0.006 0.000 0.325 398 I C 1.226 177.280 176.117 -0.104 0.000 1.554 398 I CA -0.085 61.193 61.300 -0.036 0.000 1.053 398 I CB 0.659 38.642 38.000 -0.029 0.000 1.302 398 I HN 0.308 nan 8.210 nan 0.000 0.518 399 R N 1.263 121.625 120.500 -0.231 0.000 2.200 399 R HA 0.023 4.359 4.340 -0.006 0.000 0.208 399 R C -0.026 176.019 176.300 -0.426 0.000 1.033 399 R CA 0.969 56.825 56.100 -0.405 0.000 1.000 399 R CB 0.229 30.126 30.300 -0.672 0.000 0.906 399 R HN 0.332 nan 8.270 nan 0.000 0.462 400 Y N 2.693 122.995 120.300 0.004 0.000 2.902 400 Y HA 0.417 4.964 4.550 -0.006 0.000 0.353 400 Y C -2.114 173.826 175.900 0.067 0.000 1.116 400 Y CA -2.907 55.219 58.100 0.043 0.000 1.222 400 Y CB 0.787 39.264 38.460 0.029 0.000 1.302 400 Y HN 0.114 nan 8.280 nan 0.000 0.590 401 P HA 0.155 nan 4.420 nan 0.000 0.272 401 P C 0.662 177.933 177.300 -0.050 0.000 1.240 401 P CA 1.071 64.185 63.100 0.023 0.000 0.791 401 P CB 2.074 33.758 31.700 -0.027 0.000 0.978 402 A N 0.373 123.112 122.820 -0.135 0.000 3.746 402 A HA -0.211 4.106 4.320 -0.006 0.000 0.242 402 A C 1.269 178.589 177.584 -0.439 0.000 0.736 402 A CA 1.484 53.318 52.037 -0.338 0.000 1.370 402 A CB -3.083 15.613 19.000 -0.507 0.000 1.130 402 A HN 0.589 nan 8.150 nan 0.000 0.696 403 W N 1.297 122.553 121.300 -0.073 0.000 3.114 403 W HA 0.274 4.931 4.660 -0.006 0.000 0.279 403 W C 0.985 177.482 176.519 -0.036 0.000 1.277 403 W CA 0.301 57.592 57.345 -0.089 0.000 1.630 403 W CB 0.026 29.388 29.460 -0.163 0.000 1.087 403 W HN 0.798 nan 8.180 nan 0.000 0.637 404 N N -0.064 118.727 118.700 0.150 0.000 2.530 404 N HA 0.423 5.160 4.740 -0.006 0.000 0.273 404 N C 0.996 176.556 175.510 0.083 0.000 1.173 404 N CA 0.874 53.993 53.050 0.115 0.000 0.967 404 N CB 1.146 39.685 38.487 0.086 0.000 1.109 404 N HN 0.102 nan 8.380 nan 0.000 0.453 405 G N 0.755 109.608 108.800 0.089 0.000 2.241 405 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.244 405 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.244 405 G C 0.488 175.453 174.900 0.109 0.000 0.998 405 G CA 0.513 45.660 45.100 0.079 0.000 0.621 405 G HN 0.574 nan 8.290 nan 0.000 0.519 406 I N 0.144 120.802 120.570 0.148 0.000 3.366 406 I HA 0.329 4.496 4.170 -0.006 0.000 0.267 406 I C 0.702 176.948 176.117 0.215 0.000 1.149 406 I CA -0.066 61.361 61.300 0.211 0.000 1.436 406 I CB 0.128 38.297 38.000 0.281 0.000 1.379 406 I HN -0.053 nan 8.210 nan 0.000 0.460 407 I N 1.659 122.349 120.570 0.199 0.000 2.365 407 I HA 0.077 4.244 4.170 -0.006 0.000 0.291 407 I C 0.803 176.987 176.117 0.111 0.000 1.004 407 I CA 0.138 61.512 61.300 0.124 0.000 1.311 407 I CB 1.220 39.201 38.000 -0.032 0.000 1.401 407 I HN 0.049 nan 8.210 nan 0.000 0.491 408 S N 4.484 120.259 115.700 0.124 0.000 2.626 408 S HA -0.128 4.339 4.470 -0.006 0.000 0.303 408 S C 1.156 175.815 174.600 0.099 0.000 1.256 408 S CA 0.091 58.356 58.200 0.110 0.000 1.069 408 S CB 0.328 63.599 63.200 0.118 0.000 0.807 408 S HN 0.636 nan 8.310 nan 0.000 0.500 409 Q N 3.520 123.375 119.800 0.091 0.000 2.096 409 Q HA -0.176 4.161 4.340 -0.006 0.000 0.204 409 Q C 1.842 177.904 176.000 0.103 0.000 0.982 409 Q CA 2.480 58.338 55.803 0.092 0.000 0.850 409 Q CB -0.343 28.440 28.738 0.075 0.000 0.901 409 Q HN 0.945 nan 8.270 nan 0.000 0.422 410 E N -0.950 119.307 120.200 0.096 0.000 2.136 410 E HA -0.213 4.134 4.350 -0.006 0.000 0.202 410 E C 1.559 178.246 176.600 0.145 0.000 1.019 410 E CA 2.028 58.490 56.400 0.103 0.000 0.819 410 E CB -0.321 29.428 29.700 0.082 0.000 0.739 410 E HN 0.299 nan 8.360 nan 0.000 0.458 411 V N 0.129 120.129 119.914 0.144 0.000 2.379 411 V HA -0.118 3.999 4.120 -0.006 0.000 0.243 411 V C 2.404 178.611 176.094 0.188 0.000 1.035 411 V CA 1.420 63.828 62.300 0.180 0.000 1.035 411 V CB -0.417 31.494 31.823 0.146 0.000 0.673 411 V HN 0.299 nan 8.190 nan 0.000 0.457 412 L N -0.016 121.290 121.223 0.137 0.000 2.187 412 L HA -0.191 4.145 4.340 -0.006 0.000 0.213 412 L C 2.255 179.269 176.870 0.239 0.000 1.100 412 L CA 1.377 56.336 54.840 0.199 0.000 0.765 412 L CB -0.685 41.499 42.059 0.209 0.000 0.904 412 L HN 0.383 nan 8.230 nan 0.000 0.437 413 D N -0.870 119.639 120.400 0.182 0.000 2.103 413 D HA -0.203 4.434 4.640 -0.006 0.000 0.199 413 D C 1.918 178.321 176.300 0.171 0.000 0.978 413 D CA 1.163 55.252 54.000 0.148 0.000 0.829 413 D CB -0.133 40.740 40.800 0.122 0.000 0.981 413 D HN 0.289 nan 8.370 nan 0.000 0.464 414 Y N 1.667 122.035 120.300 0.113 0.000 2.097 414 Y HA -0.220 4.327 4.550 -0.006 0.000 0.282 414 Y C 2.216 178.221 175.900 0.174 0.000 1.152 414 Y CA 1.121 59.298 58.100 0.127 0.000 1.136 414 Y CB -0.597 37.933 38.460 0.117 0.000 0.975 414 Y HN -0.115 nan 8.280 nan 0.000 0.498 415 L N -0.019 121.254 121.223 0.084 0.000 1.990 415 L HA -0.245 4.091 4.340 -0.006 0.000 0.213 415 L C 2.481 179.443 176.870 0.153 0.000 1.072 415 L CA 2.326 57.206 54.840 0.067 0.000 0.755 415 L CB -1.343 40.784 42.059 0.114 0.000 0.889 415 L HN 0.300 nan 8.230 nan 0.000 0.432 416 S N -0.396 115.444 115.700 0.232 0.000 2.377 416 S HA -0.263 4.203 4.470 -0.006 0.000 0.224 416 S C 2.022 176.630 174.600 0.013 0.000 1.042 416 S CA 1.979 60.230 58.200 0.086 0.000 1.086 416 S CB -0.919 62.278 63.200 -0.005 0.000 0.995 416 S HN 0.770 nan 8.310 nan 0.000 0.428 417 S N 0.501 116.198 115.700 -0.004 0.000 2.442 417 S HA -0.158 4.309 4.470 -0.006 0.000 0.236 417 S C 1.672 176.252 174.600 -0.033 0.000 1.007 417 S CA 1.126 59.312 58.200 -0.024 0.000 0.965 417 S CB -0.673 62.521 63.200 -0.010 0.000 0.773 417 S HN 0.610 nan 8.310 nan 0.000 0.504 418 Y N 2.467 122.658 120.300 -0.182 0.000 2.243 418 Y HA 0.108 4.654 4.550 -0.006 0.000 0.293 418 Y C 1.963 177.821 175.900 -0.071 0.000 1.124 418 Y CA 0.954 58.952 58.100 -0.171 0.000 1.159 418 Y CB -0.267 38.009 38.460 -0.307 0.000 1.008 418 Y HN 0.165 nan 8.280 nan 0.000 0.527 419 I N 1.193 121.723 120.570 -0.065 0.000 2.530 419 I HA -0.297 3.869 4.170 -0.006 0.000 0.257 419 I C 1.204 177.219 176.117 -0.170 0.000 1.179 419 I CA 1.243 62.476 61.300 -0.112 0.000 1.440 419 I CB -1.264 36.744 38.000 0.014 0.000 1.087 419 I HN 0.442 nan 8.210 nan 0.000 0.440 420 N N 0.462 119.073 118.700 -0.150 0.000 2.414 420 N HA -0.051 4.685 4.740 -0.006 0.000 0.189 420 N C 1.926 177.351 175.510 -0.141 0.000 1.039 420 N CA 0.194 53.170 53.050 -0.123 0.000 0.889 420 N CB -0.499 37.938 38.487 -0.083 0.000 1.085 420 N HN 0.157 nan 8.380 nan 0.000 0.442 421 R N 1.865 122.281 120.500 -0.140 0.000 2.133 421 R HA -0.065 4.271 4.340 -0.006 0.000 0.247 421 R C 0.413 176.613 176.300 -0.167 0.000 1.151 421 R CA 0.966 56.993 56.100 -0.122 0.000 0.971 421 R CB -0.174 30.078 30.300 -0.080 0.000 0.866 421 R HN 0.209 nan 8.270 nan 0.000 0.447 422 R N 0.559 120.887 120.500 -0.287 0.000 2.295 422 R HA 0.248 4.584 4.340 -0.006 0.000 0.324 422 R C -0.315 175.856 176.300 -0.214 0.000 0.968 422 R CA -0.626 55.310 56.100 -0.275 0.000 0.837 422 R CB 0.643 30.677 30.300 -0.443 0.000 1.133 422 R HN -0.097 nan 8.270 nan 0.000 0.450 423 I N 0.000 120.495 120.570 -0.124 0.000 2.984 423 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 423 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 423 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494