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 1n5u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AHKSEVAHRF KDLGEENFKA LVLIAFAQYL QQCPFEDHVK LVNEVTEFAK DATA SEQUENCE TcVADESAEN cDKSLHTLFG DKLcTVATLR ETYGEMADcc AKQEPERNEc DATA SEQUENCE FLQHKDDNPN LPRLVRPEVD VMcTAFHDNE ETFLKKYLYE IARRHPYFYA DATA SEQUENCE PELLFFAKRY KAAFTEccQA ADKAAcLLPK LDELRDEGKA SSAKQRLKcA DATA SEQUENCE SLQKFGERAF KAWAVARLSQ RFPKAEFAEV SKLVTDLTKV HTEccHGDLL DATA SEQUENCE EcADDRADLA KYIcENQDSI SSKLKEccEK PLLEKSHcIA EVENDEMPAD DATA SEQUENCE LPSLAADFVE SKDVcKNYAE AKDVFLGMFL YEYARRHPDY SVVLLLRLAK DATA SEQUENCE TYETTLEKcc AAADPHEcYA KVFDEFKPLV EEPQNLIKQN cELFEQLGEY DATA SEQUENCE KFQNALLVRY TKKVPQVSTP TLVEVSRNLG KVGSKccKHP EAKRMPcAED DATA SEQUENCE YLSVVLNQLc VLHEKTPVSD RVTKccTESL VNRRPcFSAL EVDETYVPKE DATA SEQUENCE FNAETFTFHA DIcTLSEKER QIKKQTALVE LVKHKPKATK EQLKAVMDDF DATA SEQUENCE AAFVEKccKA DDKETcFAEE GKKLVAASQA ALG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.521 177.584 -0.104 0.000 1.274 2 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 2 A CB 0.000 18.758 19.000 -0.404 0.000 0.831 3 H N -0.571 118.447 119.070 -0.086 0.000 4.119 3 H HA -0.091 4.467 4.556 0.002 0.000 0.268 3 H C 0.685 176.001 175.328 -0.019 0.000 0.633 3 H CA 0.588 56.587 56.048 -0.081 0.000 0.755 3 H CB -0.148 29.523 29.762 -0.153 0.000 1.211 3 H HN 0.645 nan 8.280 nan 0.000 0.305 4 K N 1.305 121.764 120.400 0.099 0.000 2.009 4 K HA -0.065 4.256 4.320 0.002 0.000 0.210 4 K C 0.990 177.642 176.600 0.086 0.000 1.049 4 K CA 1.683 58.011 56.287 0.069 0.000 0.929 4 K CB 0.037 32.566 32.500 0.047 0.000 0.714 4 K HN 0.398 nan 8.250 nan 0.000 0.440 5 S N 1.216 116.974 115.700 0.096 0.000 2.601 5 S HA 0.142 4.613 4.470 0.002 0.000 0.312 5 S C 0.609 175.279 174.600 0.117 0.000 1.107 5 S CA -0.545 57.706 58.200 0.085 0.000 1.129 5 S CB 1.009 64.224 63.200 0.024 0.000 0.982 5 S HN 0.047 nan 8.310 nan 0.000 0.469 6 E N 2.988 123.269 120.200 0.136 0.000 2.077 6 E HA -0.100 4.251 4.350 0.002 0.000 0.193 6 E C 1.999 178.690 176.600 0.152 0.000 0.989 6 E CA 0.977 57.467 56.400 0.150 0.000 0.800 6 E CB -0.314 29.468 29.700 0.138 0.000 0.746 6 E HN 0.574 nan 8.360 nan 0.000 0.452 7 V N 0.945 120.951 119.914 0.155 0.000 2.407 7 V HA -0.256 3.866 4.120 0.002 0.000 0.248 7 V C 2.182 178.334 176.094 0.097 0.000 1.055 7 V CA 2.102 64.518 62.300 0.193 0.000 1.049 7 V CB -0.465 31.503 31.823 0.242 0.000 0.662 7 V HN 0.292 nan 8.190 nan 0.000 0.455 8 A N -1.158 121.669 122.820 0.012 0.000 1.898 8 A HA -0.274 4.048 4.320 0.002 0.000 0.216 8 A C 2.249 179.858 177.584 0.042 0.000 1.181 8 A CA 1.869 53.880 52.037 -0.043 0.000 0.620 8 A CB -1.063 17.899 19.000 -0.064 0.000 0.819 8 A HN 0.801 nan 8.150 nan 0.000 0.442 9 H N -0.421 118.620 119.070 -0.049 0.000 2.321 9 H HA -0.107 4.450 4.556 0.002 0.000 0.300 9 H C 2.124 177.419 175.328 -0.054 0.000 1.087 9 H CA 1.556 57.523 56.048 -0.134 0.000 1.319 9 H CB 0.040 29.558 29.762 -0.408 0.000 1.379 9 H HN 0.259 nan 8.280 nan 0.000 0.501 10 R N -0.007 120.456 120.500 -0.061 0.000 2.096 10 R HA -0.141 4.201 4.340 0.002 0.000 0.235 10 R C 2.345 178.686 176.300 0.067 0.000 1.127 10 R CA 0.875 56.966 56.100 -0.015 0.000 0.968 10 R CB -1.254 29.153 30.300 0.179 0.000 0.861 10 R HN 0.357 nan 8.270 nan 0.000 0.440 11 F N 2.107 121.996 119.950 -0.103 0.000 2.113 11 F HA -0.135 4.393 4.527 0.003 0.000 0.297 11 F C 2.175 177.864 175.800 -0.185 0.000 1.103 11 F CA 1.511 59.344 58.000 -0.279 0.000 1.248 11 F CB 0.053 38.710 39.000 -0.572 0.000 0.999 11 F HN -0.116 nan 8.300 nan 0.000 0.475 12 K N -0.321 120.120 120.400 0.070 0.000 2.057 12 K HA -0.230 4.092 4.320 0.002 0.000 0.207 12 K C 1.720 178.259 176.600 -0.101 0.000 1.049 12 K CA 1.914 58.205 56.287 0.006 0.000 0.931 12 K CB -0.405 32.099 32.500 0.006 0.000 0.714 12 K HN 0.316 nan 8.250 nan 0.000 0.440 13 D N 0.588 120.877 120.400 -0.185 0.000 2.120 13 D HA -0.060 4.581 4.640 0.002 0.000 0.202 13 D C 1.818 178.039 176.300 -0.132 0.000 0.972 13 D CA 0.751 54.643 54.000 -0.179 0.000 0.837 13 D CB 0.147 40.775 40.800 -0.288 0.000 0.989 13 D HN 0.018 nan 8.370 nan 0.000 0.469 14 L N -0.383 120.759 121.223 -0.135 0.000 2.156 14 L HA 0.219 4.560 4.340 0.002 0.000 0.208 14 L C 1.216 177.983 176.870 -0.172 0.000 1.095 14 L CA 0.487 55.258 54.840 -0.116 0.000 0.770 14 L CB -0.740 41.287 42.059 -0.053 0.000 0.914 14 L HN 0.269 nan 8.230 nan 0.000 0.439 15 G N 0.094 108.720 108.800 -0.291 0.000 2.719 15 G HA2 -0.224 3.738 3.960 0.002 0.000 0.686 15 G HA3 -0.224 3.738 3.960 0.002 0.000 0.686 15 G C 0.241 174.808 174.900 -0.555 0.000 1.201 15 G CA 0.012 44.902 45.100 -0.350 0.000 0.768 15 G HN 0.263 nan 8.290 nan 0.000 0.629 16 E N 0.150 119.933 120.200 -0.695 0.000 2.070 16 E HA -0.218 4.133 4.350 0.002 0.000 0.197 16 E C 2.105 178.591 176.600 -0.190 0.000 1.004 16 E CA 1.915 57.926 56.400 -0.648 0.000 0.805 16 E CB -0.042 29.543 29.700 -0.192 0.000 0.744 16 E HN 0.561 nan 8.360 nan 0.000 0.451 17 E N 0.532 120.663 120.200 -0.115 0.000 2.077 17 E HA -0.172 4.180 4.350 0.002 0.000 0.193 17 E C 1.902 178.479 176.600 -0.038 0.000 0.989 17 E CA 0.836 57.211 56.400 -0.040 0.000 0.800 17 E CB -0.402 29.276 29.700 -0.036 0.000 0.746 17 E HN 0.364 nan 8.360 nan 0.000 0.452 18 N N 0.220 118.874 118.700 -0.077 0.000 2.216 18 N HA -0.106 4.636 4.740 0.002 0.000 0.183 18 N C 1.782 177.259 175.510 -0.055 0.000 1.017 18 N CA 0.448 53.447 53.050 -0.085 0.000 0.861 18 N CB -0.382 38.036 38.487 -0.115 0.000 0.986 18 N HN 0.116 nan 8.380 nan 0.000 0.428 19 F N 2.492 122.319 119.950 -0.206 0.000 2.095 19 F HA -0.166 4.363 4.527 0.003 0.000 0.298 19 F C 2.184 177.955 175.800 -0.049 0.000 1.104 19 F CA 1.547 59.455 58.000 -0.154 0.000 1.232 19 F CB 0.010 38.852 39.000 -0.263 0.000 0.987 19 F HN -0.111 nan 8.300 nan 0.000 0.475 20 K N 0.076 120.592 120.400 0.193 0.000 2.097 20 K HA -0.132 4.189 4.320 0.002 0.000 0.206 20 K C 2.272 178.884 176.600 0.021 0.000 1.049 20 K CA 1.174 57.545 56.287 0.141 0.000 0.933 20 K CB -0.501 32.100 32.500 0.168 0.000 0.717 20 K HN 0.377 nan 8.250 nan 0.000 0.442 21 A N 1.210 124.023 122.820 -0.012 0.000 1.898 21 A HA -0.085 4.237 4.320 0.002 0.000 0.216 21 A C 2.086 179.626 177.584 -0.074 0.000 1.181 21 A CA 1.086 53.108 52.037 -0.026 0.000 0.620 21 A CB -0.508 18.470 19.000 -0.038 0.000 0.819 21 A HN 0.140 nan 8.150 nan 0.000 0.442 22 L N -0.491 120.645 121.223 -0.146 0.000 2.141 22 L HA -0.128 4.214 4.340 0.002 0.000 0.209 22 L C 2.438 179.170 176.870 -0.230 0.000 1.094 22 L CA 0.769 55.487 54.840 -0.204 0.000 0.763 22 L CB -0.392 41.512 42.059 -0.260 0.000 0.908 22 L HN 0.238 nan 8.230 nan 0.000 0.437 23 V N -0.221 119.533 119.914 -0.266 0.000 2.427 23 V HA -0.260 3.862 4.120 0.002 0.000 0.248 23 V C 2.340 178.463 176.094 0.048 0.000 1.051 23 V CA 1.392 63.567 62.300 -0.207 0.000 1.048 23 V CB -0.349 31.369 31.823 -0.176 0.000 0.666 23 V HN 0.322 nan 8.190 nan 0.000 0.456 24 L N 0.237 121.509 121.223 0.081 0.000 2.012 24 L HA -0.147 4.194 4.340 0.002 0.000 0.210 24 L C 2.178 179.114 176.870 0.110 0.000 1.073 24 L CA 1.979 56.909 54.840 0.150 0.000 0.748 24 L CB -0.532 41.580 42.059 0.087 0.000 0.891 24 L HN 0.223 nan 8.230 nan 0.000 0.431 25 I N -0.337 120.245 120.570 0.019 0.000 2.179 25 I HA -0.301 3.870 4.170 0.002 0.000 0.242 25 I C 2.645 178.760 176.117 -0.004 0.000 1.088 25 I CA 1.227 62.516 61.300 -0.018 0.000 1.357 25 I CB -0.768 37.192 38.000 -0.066 0.000 1.051 25 I HN 0.383 nan 8.210 nan 0.000 0.409 26 A N 0.922 123.714 122.820 -0.047 0.000 1.873 26 A HA -0.243 4.079 4.320 0.002 0.000 0.218 26 A C 2.125 179.868 177.584 0.266 0.000 1.193 26 A CA 1.824 53.828 52.037 -0.055 0.000 0.629 26 A CB -1.058 17.707 19.000 -0.392 0.000 0.826 26 A HN 0.325 nan 8.150 nan 0.000 0.447 27 F N 0.005 120.169 119.950 0.357 0.000 2.134 27 F HA -0.049 4.480 4.527 0.002 0.000 0.299 27 F C 2.815 178.799 175.800 0.308 0.000 1.097 27 F CA 0.699 58.935 58.000 0.394 0.000 1.264 27 F CB -0.791 38.423 39.000 0.357 0.000 1.001 27 F HN 0.258 nan 8.300 nan 0.000 0.479 28 A N -0.654 122.297 122.820 0.218 0.000 2.019 28 A HA -0.203 4.119 4.320 0.002 0.000 0.219 28 A C 2.062 179.642 177.584 -0.007 0.000 1.164 28 A CA 1.384 53.361 52.037 -0.099 0.000 0.644 28 A CB -0.699 18.168 19.000 -0.222 0.000 0.805 28 A HN 0.483 nan 8.150 nan 0.000 0.449 29 Q N -2.323 117.478 119.800 0.002 0.000 2.435 29 Q HA -0.076 4.266 4.340 0.002 0.000 0.207 29 Q C 1.144 176.991 176.000 -0.254 0.000 0.956 29 Q CA 1.069 56.772 55.803 -0.168 0.000 0.917 29 Q CB -0.054 28.527 28.738 -0.261 0.000 0.997 29 Q HN 0.887 nan 8.270 nan 0.000 0.497 30 Y N -0.618 119.704 120.300 0.036 0.000 2.472 30 Y HA 0.129 4.681 4.550 0.003 0.000 0.288 30 Y C 1.053 176.896 175.900 -0.094 0.000 1.154 30 Y CA 0.121 58.213 58.100 -0.014 0.000 1.238 30 Y CB 0.570 39.029 38.460 -0.001 0.000 1.287 30 Y HN -0.103 nan 8.280 nan 0.000 0.524 31 L N 1.832 123.166 121.223 0.185 0.000 2.873 31 L HA 0.103 4.445 4.340 0.002 0.000 0.236 31 L C 0.974 178.077 176.870 0.388 0.000 1.375 31 L CA 0.135 55.029 54.840 0.090 0.000 1.239 31 L CB -0.274 41.873 42.059 0.145 0.000 1.603 31 L HN 0.331 nan 8.230 nan 0.000 0.430 32 Q N -0.159 119.809 119.800 0.280 0.000 2.308 32 Q HA -0.239 4.103 4.340 0.002 0.000 0.209 32 Q C 1.549 177.704 176.000 0.258 0.000 0.985 32 Q CA 1.474 57.397 55.803 0.199 0.000 0.881 32 Q CB 0.011 28.814 28.738 0.109 0.000 0.917 32 Q HN 0.660 nan 8.270 nan 0.000 0.443 33 Q N -1.234 118.826 119.800 0.432 0.000 2.319 33 Q HA 0.084 4.426 4.340 0.002 0.000 0.209 33 Q C 0.001 176.158 176.000 0.262 0.000 0.884 33 Q CA -0.351 55.596 55.803 0.240 0.000 0.938 33 Q CB 0.830 29.547 28.738 -0.035 0.000 1.098 33 Q HN 0.266 nan 8.270 nan 0.000 0.517 34 C N 2.320 121.861 119.300 0.403 0.000 2.605 34 C HA 0.303 4.764 4.460 0.002 0.000 0.404 34 C C -1.952 173.239 174.990 0.336 0.000 1.284 34 C CA -1.361 57.800 59.018 0.238 0.000 2.199 34 C CB 0.241 27.975 27.740 -0.009 0.000 2.647 34 C HN 0.224 nan 8.230 nan 0.000 0.604 35 P HA 0.062 nan 4.420 nan 0.000 0.272 35 P C 0.564 177.876 177.300 0.021 0.000 1.223 35 P CA -0.175 63.003 63.100 0.130 0.000 0.784 35 P CB 0.271 31.993 31.700 0.036 0.000 0.923 36 F N 3.004 122.704 119.950 -0.417 0.000 2.091 36 F HA -0.274 4.255 4.527 0.002 0.000 0.299 36 F C 2.066 177.692 175.800 -0.289 0.000 1.103 36 F CA 1.963 59.527 58.000 -0.727 0.000 1.228 36 F CB -0.440 38.133 39.000 -0.712 0.000 0.984 36 F HN 0.386 nan 8.300 nan 0.000 0.477 37 E N -0.264 119.831 120.200 -0.176 0.000 2.118 37 E HA -0.262 4.089 4.350 0.002 0.000 0.195 37 E C 1.667 178.113 176.600 -0.256 0.000 0.992 37 E CA 1.721 57.994 56.400 -0.212 0.000 0.804 37 E CB -1.009 28.647 29.700 -0.074 0.000 0.741 37 E HN 0.422 nan 8.360 nan 0.000 0.458 38 D N 0.686 120.946 120.400 -0.233 0.000 2.117 38 D HA -0.134 4.508 4.640 0.002 0.000 0.197 38 D C 2.007 178.076 176.300 -0.385 0.000 0.987 38 D CA 1.049 54.877 54.000 -0.286 0.000 0.829 38 D CB -0.413 40.212 40.800 -0.292 0.000 0.961 38 D HN 0.386 nan 8.370 nan 0.000 0.460 39 H N -0.032 118.850 119.070 -0.315 0.000 2.389 39 H HA -0.007 4.550 4.556 0.003 0.000 0.299 39 H C 2.324 177.442 175.328 -0.349 0.000 1.081 39 H CA 0.582 56.444 56.048 -0.310 0.000 1.345 39 H CB -0.110 29.518 29.762 -0.223 0.000 1.393 39 H HN 0.020 nan 8.280 nan 0.000 0.520 40 V N 1.280 120.961 119.914 -0.388 0.000 2.343 40 V HA -0.249 3.872 4.120 0.002 0.000 0.247 40 V C 2.614 178.592 176.094 -0.193 0.000 1.051 40 V CA 1.908 64.002 62.300 -0.344 0.000 1.036 40 V CB -0.404 31.153 31.823 -0.443 0.000 0.654 40 V HN 0.312 nan 8.190 nan 0.000 0.451 41 K N -0.136 120.141 120.400 -0.205 0.000 2.026 41 K HA -0.148 4.173 4.320 0.002 0.000 0.208 41 K C 2.158 178.664 176.600 -0.157 0.000 1.048 41 K CA 1.499 57.692 56.287 -0.156 0.000 0.929 41 K CB -0.208 32.195 32.500 -0.163 0.000 0.713 41 K HN 0.382 nan 8.250 nan 0.000 0.439 42 L N 0.548 121.621 121.223 -0.250 0.000 2.012 42 L HA -0.206 4.136 4.340 0.002 0.000 0.210 42 L C 2.408 179.217 176.870 -0.101 0.000 1.073 42 L CA 1.053 55.694 54.840 -0.332 0.000 0.748 42 L CB -0.491 41.101 42.059 -0.778 0.000 0.891 42 L HN 0.060 nan 8.230 nan 0.000 0.431 43 V N 0.278 120.189 119.914 -0.005 0.000 2.287 43 V HA -0.320 3.802 4.120 0.002 0.000 0.248 43 V C 2.031 178.218 176.094 0.155 0.000 1.053 43 V CA 2.322 64.717 62.300 0.158 0.000 1.027 43 V CB -0.860 31.036 31.823 0.122 0.000 0.646 43 V HN 0.530 nan 8.190 nan 0.000 0.447 44 N N -0.372 118.369 118.700 0.069 0.000 2.166 44 N HA -0.191 4.551 4.740 0.002 0.000 0.186 44 N C 1.856 177.420 175.510 0.091 0.000 1.019 44 N CA 1.329 54.425 53.050 0.076 0.000 0.856 44 N CB -0.119 38.380 38.487 0.021 0.000 0.993 44 N HN 0.603 nan 8.380 nan 0.000 0.426 45 E N 0.552 120.787 120.200 0.058 0.000 2.051 45 E HA -0.130 4.222 4.350 0.002 0.000 0.192 45 E C 2.085 178.780 176.600 0.157 0.000 0.991 45 E CA 0.927 57.366 56.400 0.065 0.000 0.799 45 E CB 0.035 29.733 29.700 -0.004 0.000 0.748 45 E HN 0.114 nan 8.360 nan 0.000 0.449 46 V N 1.162 121.206 119.914 0.217 0.000 2.343 46 V HA -0.248 3.873 4.120 0.002 0.000 0.247 46 V C 2.265 178.620 176.094 0.436 0.000 1.051 46 V CA 2.128 64.643 62.300 0.359 0.000 1.036 46 V CB -0.653 31.438 31.823 0.446 0.000 0.654 46 V HN 0.349 nan 8.190 nan 0.000 0.451 47 T N -0.828 113.961 114.554 0.391 0.000 2.821 47 T HA -0.178 4.173 4.350 0.002 0.000 0.267 47 T C 1.918 176.676 174.700 0.096 0.000 1.046 47 T CA 1.491 63.799 62.100 0.347 0.000 1.139 47 T CB -0.181 68.905 68.868 0.363 0.000 0.871 47 T HN 0.378 nan 8.240 nan 0.000 0.454 48 E N 0.636 120.899 120.200 0.105 0.000 2.106 48 E HA -0.028 4.323 4.350 0.002 0.000 0.192 48 E C 1.619 178.223 176.600 0.006 0.000 0.984 48 E CA 0.612 57.027 56.400 0.025 0.000 0.806 48 E CB -0.420 29.310 29.700 0.049 0.000 0.750 48 E HN 0.513 nan 8.360 nan 0.000 0.458 49 F N 0.597 120.530 119.950 -0.030 0.000 2.113 49 F HA -0.066 4.462 4.527 0.002 0.000 0.297 49 F C 2.015 177.753 175.800 -0.104 0.000 1.103 49 F CA 1.637 59.615 58.000 -0.037 0.000 1.248 49 F CB -0.819 38.195 39.000 0.023 0.000 0.999 49 F HN 0.050 nan 8.300 nan 0.000 0.475 50 A N 0.656 123.310 122.820 -0.277 0.000 1.917 50 A HA -0.271 4.051 4.320 0.002 0.000 0.219 50 A C 2.267 179.376 177.584 -0.791 0.000 1.182 50 A CA 2.182 53.888 52.037 -0.551 0.000 0.633 50 A CB -0.848 17.836 19.000 -0.525 0.000 0.819 50 A HN 0.521 nan 8.150 nan 0.000 0.448 51 K N -0.721 119.238 120.400 -0.735 0.000 2.147 51 K HA -0.128 4.194 4.320 0.002 0.000 0.205 51 K C 2.226 178.552 176.600 -0.456 0.000 1.049 51 K CA 1.745 57.624 56.287 -0.680 0.000 0.936 51 K CB -0.398 31.829 32.500 -0.455 0.000 0.722 51 K HN 0.791 nan 8.250 nan 0.000 0.446 52 T N -1.252 113.060 114.554 -0.403 0.000 2.821 52 T HA -0.136 4.216 4.350 0.002 0.000 0.267 52 T C 2.262 176.757 174.700 -0.342 0.000 1.046 52 T CA 1.179 63.095 62.100 -0.306 0.000 1.139 52 T CB -0.710 68.016 68.868 -0.237 0.000 0.871 52 T HN 0.193 nan 8.240 nan 0.000 0.454 53 c N 1.007 119.309 118.600 -0.497 0.000 2.440 53 c HA 0.127 4.698 4.570 0.002 0.000 0.278 53 c C 2.947 176.869 174.090 -0.280 0.000 1.295 53 c CA 0.028 56.121 56.329 -0.393 0.000 1.738 53 c CB -1.203 41.016 42.510 -0.484 0.000 1.987 53 c HN 0.445 nan 8.230 nan 0.000 0.492 54 V N 1.528 121.230 119.914 -0.353 0.000 2.358 54 V HA -0.185 3.937 4.120 0.002 0.000 0.246 54 V C 2.736 178.721 176.094 -0.182 0.000 1.047 54 V CA 2.229 64.369 62.300 -0.268 0.000 1.035 54 V CB -1.191 30.393 31.823 -0.400 0.000 0.658 54 V HN 0.579 nan 8.190 nan 0.000 0.452 55 A N -0.866 121.834 122.820 -0.200 0.000 1.969 55 A HA -0.113 4.209 4.320 0.002 0.000 0.218 55 A C 1.116 178.639 177.584 -0.101 0.000 1.169 55 A CA 1.756 53.713 52.037 -0.132 0.000 0.635 55 A CB -0.110 18.812 19.000 -0.131 0.000 0.810 55 A HN 0.571 nan 8.150 nan 0.000 0.445 56 D N -1.924 118.407 120.400 -0.116 0.000 2.419 56 D HA 0.120 4.761 4.640 0.002 0.000 0.219 56 D C 0.596 176.846 176.300 -0.083 0.000 1.349 56 D CA 0.059 54.012 54.000 -0.080 0.000 0.964 56 D CB 0.529 41.291 40.800 -0.064 0.000 1.463 56 D HN 0.397 nan 8.370 nan 0.000 0.573 57 E N 0.914 121.080 120.200 -0.056 0.000 2.267 57 E HA -0.126 4.226 4.350 0.002 0.000 0.197 57 E C 0.632 177.219 176.600 -0.021 0.000 0.998 57 E CA 0.949 57.326 56.400 -0.038 0.000 0.830 57 E CB 0.040 29.738 29.700 -0.003 0.000 0.751 57 E HN 0.129 nan 8.360 nan 0.000 0.491 58 S N 0.440 116.129 115.700 -0.018 0.000 2.593 58 S HA 0.284 4.755 4.470 0.002 0.000 0.217 58 S C 0.710 175.310 174.600 -0.001 0.000 0.966 58 S CA 0.038 58.237 58.200 -0.002 0.000 0.914 58 S CB 0.284 63.484 63.200 -0.001 0.000 0.776 58 S HN 0.502 nan 8.310 nan 0.000 0.523 59 A N 2.695 125.503 122.820 -0.022 0.000 2.466 59 A HA 0.202 4.523 4.320 0.002 0.000 0.238 59 A C 0.470 178.077 177.584 0.039 0.000 1.074 59 A CA -0.501 51.528 52.037 -0.012 0.000 0.774 59 A CB -0.038 18.924 19.000 -0.064 0.000 1.015 59 A HN 0.595 nan 8.150 nan 0.000 0.498 60 E N 1.884 122.125 120.200 0.069 0.000 2.529 60 E HA 0.004 4.356 4.350 0.002 0.000 0.259 60 E C 0.001 176.727 176.600 0.210 0.000 0.966 60 E CA 0.199 56.664 56.400 0.108 0.000 0.937 60 E CB 0.009 29.761 29.700 0.087 0.000 0.923 60 E HN 0.615 nan 8.360 nan 0.000 0.468 61 N N 1.297 120.103 118.700 0.177 0.000 2.955 61 N HA -0.233 4.509 4.740 0.002 0.000 0.230 61 N C 0.575 176.304 175.510 0.365 0.000 0.891 61 N CA 1.313 54.498 53.050 0.225 0.000 1.002 61 N CB -2.073 36.510 38.487 0.160 0.000 1.063 61 N HN 0.669 nan 8.380 nan 0.000 0.601 62 c N 1.637 120.408 118.600 0.285 0.000 2.422 62 c HA -0.090 4.481 4.570 0.002 0.000 0.286 62 c C 1.965 176.138 174.090 0.138 0.000 1.412 62 c CA 1.071 57.501 56.329 0.167 0.000 1.786 62 c CB -0.874 41.614 42.510 -0.036 0.000 1.835 62 c HN 0.540 nan 8.230 nan 0.000 0.533 63 D N 0.219 120.694 120.400 0.124 0.000 2.339 63 D HA -0.003 4.638 4.640 0.002 0.000 0.217 63 D C 0.434 176.800 176.300 0.110 0.000 1.050 63 D CA 0.212 54.272 54.000 0.100 0.000 0.856 63 D CB -0.264 40.579 40.800 0.072 0.000 0.922 63 D HN 0.401 nan 8.370 nan 0.000 0.518 64 K N 0.877 121.360 120.400 0.138 0.000 2.202 64 K HA 0.235 4.556 4.320 0.002 0.000 0.264 64 K C 0.777 177.457 176.600 0.134 0.000 1.010 64 K CA -0.422 55.940 56.287 0.124 0.000 0.940 64 K CB 1.067 33.637 32.500 0.116 0.000 0.983 64 K HN 0.115 nan 8.250 nan 0.000 0.475 65 S N 1.727 117.499 115.700 0.120 0.000 2.596 65 S HA 0.060 4.532 4.470 0.002 0.000 0.260 65 S C 1.355 176.023 174.600 0.113 0.000 1.336 65 S CA -0.738 57.533 58.200 0.117 0.000 0.993 65 S CB 0.445 63.723 63.200 0.130 0.000 0.923 65 S HN 0.483 nan 8.310 nan 0.000 0.567 66 L N 0.812 122.066 121.223 0.053 0.000 2.046 66 L HA -0.107 4.235 4.340 0.002 0.000 0.208 66 L C 2.693 179.573 176.870 0.017 0.000 1.077 66 L CA 1.849 56.692 54.840 0.005 0.000 0.747 66 L CB -1.639 40.345 42.059 -0.125 0.000 0.896 66 L HN 0.812 nan 8.230 nan 0.000 0.432 67 H N -0.693 118.432 119.070 0.093 0.000 2.353 67 H HA -0.109 4.448 4.556 0.002 0.000 0.300 67 H C 2.208 177.614 175.328 0.129 0.000 1.090 67 H CA 1.829 57.943 56.048 0.109 0.000 1.327 67 H CB -0.407 29.416 29.762 0.102 0.000 1.383 67 H HN 0.279 nan 8.280 nan 0.000 0.508 68 T N 1.608 116.299 114.554 0.229 0.000 2.652 68 T HA -0.103 4.248 4.350 0.002 0.000 0.267 68 T C 2.501 177.267 174.700 0.110 0.000 1.039 68 T CA 1.042 63.232 62.100 0.151 0.000 1.153 68 T CB -0.410 68.528 68.868 0.118 0.000 0.863 68 T HN 0.153 nan 8.240 nan 0.000 0.428 69 L N -0.292 120.996 121.223 0.109 0.000 2.046 69 L HA -0.050 4.291 4.340 0.002 0.000 0.208 69 L C 2.285 179.196 176.870 0.069 0.000 1.077 69 L CA 1.348 56.224 54.840 0.060 0.000 0.747 69 L CB -0.559 41.565 42.059 0.109 0.000 0.896 69 L HN 0.191 nan 8.230 nan 0.000 0.432 70 F N 0.852 120.771 119.950 -0.052 0.000 2.102 70 F HA -0.109 4.419 4.527 0.003 0.000 0.298 70 F C 2.259 177.963 175.800 -0.160 0.000 1.105 70 F CA 1.544 59.456 58.000 -0.147 0.000 1.239 70 F CB -0.679 38.175 39.000 -0.243 0.000 0.991 70 F HN -0.026 nan 8.300 nan 0.000 0.474 71 G N -0.370 108.410 108.800 -0.034 0.000 2.418 71 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 71 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 71 G C 1.350 176.203 174.900 -0.077 0.000 1.158 71 G CA 1.056 46.107 45.100 -0.082 0.000 0.771 71 G HN 0.311 nan 8.290 nan 0.000 0.545 72 D N 0.454 120.832 120.400 -0.037 0.000 2.104 72 D HA -0.082 4.559 4.640 0.002 0.000 0.194 72 D C 2.341 178.577 176.300 -0.106 0.000 0.994 72 D CA 1.111 55.083 54.000 -0.047 0.000 0.830 72 D CB -0.147 40.623 40.800 -0.050 0.000 0.959 72 D HN 0.202 nan 8.370 nan 0.000 0.452 73 K N 0.633 120.946 120.400 -0.144 0.000 2.057 73 K HA -0.024 4.297 4.320 0.002 0.000 0.207 73 K C 2.135 178.602 176.600 -0.222 0.000 1.049 73 K CA 0.687 56.884 56.287 -0.149 0.000 0.931 73 K CB -0.494 31.988 32.500 -0.029 0.000 0.714 73 K HN 0.126 nan 8.250 nan 0.000 0.440 74 L N -0.266 120.748 121.223 -0.347 0.000 2.046 74 L HA -0.245 4.097 4.340 0.002 0.000 0.208 74 L C 2.172 178.918 176.870 -0.206 0.000 1.077 74 L CA 1.212 55.801 54.840 -0.419 0.000 0.747 74 L CB -0.375 41.158 42.059 -0.876 0.000 0.896 74 L HN 0.271 nan 8.230 nan 0.000 0.432 75 c N -0.683 117.861 118.600 -0.093 0.000 2.491 75 c HA -0.060 4.511 4.570 0.002 0.000 0.277 75 c C 2.670 176.736 174.090 -0.040 0.000 1.455 75 c CA 1.109 57.440 56.329 0.004 0.000 1.758 75 c CB -1.287 41.259 42.510 0.060 0.000 1.745 75 c HN 0.635 nan 8.230 nan 0.000 0.558 76 T N -1.367 113.136 114.554 -0.086 0.000 3.081 76 T HA 0.085 4.437 4.350 0.002 0.000 0.250 76 T C 0.553 175.195 174.700 -0.097 0.000 1.100 76 T CA 0.297 62.345 62.100 -0.087 0.000 1.038 76 T CB -0.644 68.161 68.868 -0.104 0.000 0.962 76 T HN 0.369 nan 8.240 nan 0.000 0.516 77 V N 0.648 120.495 119.914 -0.112 0.000 2.450 77 V HA 0.684 4.806 4.120 0.002 0.000 0.281 77 V C 1.728 177.792 176.094 -0.051 0.000 1.019 77 V CA -0.479 61.756 62.300 -0.108 0.000 1.062 77 V CB -0.618 31.129 31.823 -0.127 0.000 0.979 77 V HN 0.379 nan 8.190 nan 0.000 0.477 78 A N 4.527 127.315 122.820 -0.053 0.000 1.903 78 A HA -0.168 4.154 4.320 0.002 0.000 0.219 78 A C 2.094 179.673 177.584 -0.008 0.000 1.191 78 A CA 2.584 54.602 52.037 -0.032 0.000 0.638 78 A CB -1.027 17.949 19.000 -0.041 0.000 0.823 78 A HN 1.559 nan 8.150 nan 0.000 0.451 79 T N -2.847 111.709 114.554 0.004 0.000 3.235 79 T HA 0.297 4.648 4.350 0.002 0.000 0.251 79 T C 1.260 176.012 174.700 0.086 0.000 1.060 79 T CA 0.425 62.539 62.100 0.023 0.000 0.949 79 T CB -0.073 68.795 68.868 0.001 0.000 1.020 79 T HN 0.110 nan 8.240 nan 0.000 0.564 80 L N 1.946 123.240 121.223 0.118 0.000 1.978 80 L HA -0.065 4.277 4.340 0.002 0.000 0.218 80 L C 2.737 179.736 176.870 0.215 0.000 1.075 80 L CA 1.941 56.915 54.840 0.224 0.000 0.767 80 L CB -0.608 41.522 42.059 0.118 0.000 0.890 80 L HN 0.315 nan 8.230 nan 0.000 0.434 81 R N -0.837 119.723 120.500 0.100 0.000 2.066 81 R HA -0.186 4.155 4.340 0.002 0.000 0.232 81 R C 2.361 178.682 176.300 0.035 0.000 1.131 81 R CA 1.628 57.767 56.100 0.064 0.000 0.955 81 R CB -0.358 29.959 30.300 0.028 0.000 0.851 81 R HN 0.561 nan 8.270 nan 0.000 0.432 82 E N -0.863 119.345 120.200 0.013 0.000 2.118 82 E HA -0.159 4.192 4.350 0.002 0.000 0.195 82 E C 0.947 177.505 176.600 -0.071 0.000 0.992 82 E CA 1.753 58.140 56.400 -0.022 0.000 0.804 82 E CB 0.182 29.867 29.700 -0.024 0.000 0.741 82 E HN 0.369 nan 8.360 nan 0.000 0.458 83 T N -1.116 113.368 114.554 -0.116 0.000 3.033 83 T HA 0.006 4.358 4.350 0.002 0.000 0.248 83 T C 0.626 175.011 174.700 -0.525 0.000 1.040 83 T CA 0.504 62.389 62.100 -0.359 0.000 1.133 83 T CB -0.046 68.503 68.868 -0.532 0.000 0.895 83 T HN 0.213 nan 8.240 nan 0.000 0.465 84 Y N 1.072 121.391 120.300 0.031 0.000 2.507 84 Y HA 0.450 5.002 4.550 0.002 0.000 0.254 84 Y C 1.841 177.762 175.900 0.035 0.000 1.171 84 Y CA -0.514 57.615 58.100 0.049 0.000 1.238 84 Y CB -0.294 38.210 38.460 0.072 0.000 1.148 84 Y HN 0.323 nan 8.280 nan 0.000 0.525 85 G N 2.103 110.961 108.800 0.097 0.000 2.672 85 G HA2 -0.492 3.469 3.960 0.002 0.000 0.324 85 G HA3 -0.492 3.469 3.960 0.002 0.000 0.324 85 G C 1.370 176.299 174.900 0.048 0.000 1.286 85 G CA 1.118 46.256 45.100 0.063 0.000 1.004 85 G HN 0.569 nan 8.290 nan 0.000 0.548 86 E N 0.396 120.619 120.200 0.039 0.000 2.331 86 E HA -0.106 4.246 4.350 0.002 0.000 0.199 86 E C 2.431 178.901 176.600 -0.216 0.000 1.008 86 E CA 1.589 57.976 56.400 -0.022 0.000 0.843 86 E CB -0.181 29.560 29.700 0.069 0.000 0.761 86 E HN 0.618 nan 8.360 nan 0.000 0.507 87 M N 1.029 120.495 119.600 -0.223 0.000 2.279 87 M HA -0.093 4.388 4.480 0.002 0.000 0.264 87 M C 2.213 178.385 176.300 -0.212 0.000 1.062 87 M CA 1.647 56.695 55.300 -0.420 0.000 1.099 87 M CB -0.096 32.487 32.600 -0.027 0.000 1.394 87 M HN 0.306 nan 8.290 nan 0.000 0.426 88 A N 0.054 122.842 122.820 -0.053 0.000 2.070 88 A HA -0.163 4.159 4.320 0.002 0.000 0.220 88 A C 1.461 178.987 177.584 -0.097 0.000 1.159 88 A CA 1.773 53.802 52.037 -0.014 0.000 0.656 88 A CB -0.678 18.342 19.000 0.033 0.000 0.800 88 A HN 0.541 nan 8.150 nan 0.000 0.453 89 D N -0.673 119.638 120.400 -0.147 0.000 2.312 89 D HA -0.074 4.568 4.640 0.002 0.000 0.211 89 D C 1.703 177.875 176.300 -0.214 0.000 0.964 89 D CA 0.757 54.673 54.000 -0.140 0.000 0.877 89 D CB -0.504 40.234 40.800 -0.104 0.000 0.924 89 D HN 0.469 nan 8.370 nan 0.000 0.515 90 c N 0.176 118.547 118.600 -0.381 0.000 2.419 90 c HA -0.121 4.450 4.570 0.002 0.000 0.281 90 c C 2.787 176.617 174.090 -0.434 0.000 1.336 90 c CA -0.003 55.993 56.329 -0.554 0.000 1.770 90 c CB -1.058 40.726 42.510 -1.210 0.000 1.929 90 c HN 0.449 nan 8.230 nan 0.000 0.509 91 c N 0.876 119.312 118.600 -0.273 0.000 2.432 91 c HA 0.012 4.583 4.570 0.002 0.000 0.282 91 c C 2.811 176.858 174.090 -0.071 0.000 1.388 91 c CA 1.000 57.271 56.329 -0.097 0.000 1.777 91 c CB -1.593 40.913 42.510 -0.008 0.000 1.882 91 c HN 0.718 nan 8.230 nan 0.000 0.520 92 A N -0.104 122.663 122.820 -0.088 0.000 2.238 92 A HA 0.060 4.381 4.320 0.002 0.000 0.208 92 A C 0.819 178.371 177.584 -0.053 0.000 1.177 92 A CA 0.577 52.581 52.037 -0.056 0.000 0.804 92 A CB -0.142 18.827 19.000 -0.051 0.000 0.823 92 A HN 0.678 nan 8.150 nan 0.000 0.482 93 K N 0.810 121.165 120.400 -0.075 0.000 2.098 93 K HA 0.330 4.651 4.320 0.002 0.000 0.258 93 K C -0.375 176.208 176.600 -0.028 0.000 0.973 93 K CA -0.728 55.526 56.287 -0.056 0.000 0.898 93 K CB 0.659 33.111 32.500 -0.080 0.000 1.057 93 K HN 0.181 nan 8.250 nan 0.000 0.447 94 Q N 2.249 122.043 119.800 -0.011 0.000 2.337 94 Q HA -0.070 4.271 4.340 0.002 0.000 0.270 94 Q C 0.927 176.936 176.000 0.016 0.000 1.002 94 Q CA 0.338 56.145 55.803 0.007 0.000 0.888 94 Q CB 1.114 29.857 28.738 0.009 0.000 1.222 94 Q HN 0.599 nan 8.270 nan 0.000 0.400 95 E N 4.615 124.837 120.200 0.037 0.000 2.164 95 E HA -0.243 4.108 4.350 0.002 0.000 0.233 95 E C -0.865 175.762 176.600 0.045 0.000 1.073 95 E CA 2.477 58.913 56.400 0.061 0.000 0.941 95 E CB -1.244 28.507 29.700 0.084 0.000 0.820 95 E HN 0.557 nan 8.360 nan 0.000 0.486 96 P HA -0.208 nan 4.420 nan 0.000 0.216 96 P C 1.064 178.371 177.300 0.011 0.000 1.167 96 P CA 2.385 65.494 63.100 0.015 0.000 0.933 96 P CB -0.219 31.493 31.700 0.019 0.000 0.793 97 E N -0.750 119.457 120.200 0.011 0.000 2.150 97 E HA -0.133 4.218 4.350 0.002 0.000 0.193 97 E C 2.358 178.954 176.600 -0.006 0.000 0.985 97 E CA 0.787 57.192 56.400 0.007 0.000 0.814 97 E CB -0.787 28.912 29.700 -0.002 0.000 0.752 97 E HN 0.280 nan 8.360 nan 0.000 0.466 98 R N 0.693 121.186 120.500 -0.013 0.000 2.073 98 R HA -0.172 4.170 4.340 0.002 0.000 0.234 98 R C 2.042 178.361 176.300 0.031 0.000 1.134 98 R CA 1.751 57.815 56.100 -0.059 0.000 0.952 98 R CB -0.203 30.094 30.300 -0.005 0.000 0.850 98 R HN 0.149 nan 8.270 nan 0.000 0.433 99 N N 0.302 119.072 118.700 0.117 0.000 2.084 99 N HA -0.184 4.557 4.740 0.002 0.000 0.190 99 N C 1.561 177.182 175.510 0.185 0.000 1.030 99 N CA 1.575 54.734 53.050 0.182 0.000 0.849 99 N CB -0.007 38.455 38.487 -0.041 0.000 1.012 99 N HN 0.202 nan 8.380 nan 0.000 0.423 100 E N 0.136 120.403 120.200 0.112 0.000 2.085 100 E HA -0.200 4.151 4.350 0.002 0.000 0.194 100 E C 2.166 178.854 176.600 0.147 0.000 0.994 100 E CA 0.848 57.329 56.400 0.136 0.000 0.801 100 E CB -0.997 28.771 29.700 0.113 0.000 0.743 100 E HN 0.497 nan 8.360 nan 0.000 0.453 101 c N -0.085 118.571 118.600 0.093 0.000 2.429 101 c HA -0.127 4.445 4.570 0.002 0.000 0.277 101 c C 2.635 176.870 174.090 0.241 0.000 1.262 101 c CA 0.479 56.872 56.329 0.106 0.000 1.733 101 c CB -1.469 40.992 42.510 -0.082 0.000 2.010 101 c HN 0.368 nan 8.230 nan 0.000 0.483 102 F N 0.124 120.199 119.950 0.209 0.000 2.134 102 F HA -0.081 4.447 4.527 0.002 0.000 0.299 102 F C 2.200 178.240 175.800 0.399 0.000 1.097 102 F CA 1.221 59.380 58.000 0.265 0.000 1.264 102 F CB -0.513 38.571 39.000 0.140 0.000 1.001 102 F HN 0.196 nan 8.300 nan 0.000 0.479 103 L N 0.485 122.027 121.223 0.532 0.000 2.042 103 L HA -0.252 4.089 4.340 0.002 0.000 0.210 103 L C 2.140 179.147 176.870 0.228 0.000 1.076 103 L CA 1.892 56.939 54.840 0.345 0.000 0.749 103 L CB -0.869 41.307 42.059 0.194 0.000 0.893 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 Q N -1.626 118.284 119.800 0.184 0.000 2.488 104 Q HA -0.106 4.235 4.340 0.002 0.000 0.211 104 Q C 1.120 177.101 176.000 -0.032 0.000 0.967 104 Q CA 0.676 56.516 55.803 0.060 0.000 0.926 104 Q CB -0.101 28.630 28.738 -0.012 0.000 0.992 104 Q HN 0.705 nan 8.270 nan 0.000 0.506 105 H N 0.202 119.364 119.070 0.154 0.000 2.551 105 H HA 0.196 4.754 4.556 0.003 0.000 0.271 105 H C 0.011 175.412 175.328 0.122 0.000 0.984 105 H CA -0.002 56.133 56.048 0.145 0.000 1.164 105 H CB 0.581 30.445 29.762 0.170 0.000 1.437 105 H HN 0.064 nan 8.280 nan 0.000 0.550 106 K N 1.797 122.275 120.400 0.129 0.000 2.382 106 K HA -0.016 4.305 4.320 0.002 0.000 0.275 106 K C 0.028 176.632 176.600 0.007 0.000 1.009 106 K CA 0.022 56.269 56.287 -0.068 0.000 0.970 106 K CB 0.823 33.043 32.500 -0.467 0.000 0.934 106 K HN 0.049 nan 8.250 nan 0.000 0.479 107 D N 2.276 122.672 120.400 -0.005 0.000 2.373 107 D HA 0.026 4.667 4.640 0.002 0.000 0.227 107 D C -0.011 176.297 176.300 0.012 0.000 1.091 107 D CA -0.249 53.773 54.000 0.037 0.000 0.840 107 D CB 1.266 42.099 40.800 0.055 0.000 1.060 107 D HN 0.446 nan 8.370 nan 0.000 0.502 108 D N 2.569 123.021 120.400 0.086 0.000 2.363 108 D HA -0.081 4.560 4.640 0.002 0.000 0.226 108 D C -0.050 176.256 176.300 0.008 0.000 1.020 108 D CA 0.469 54.526 54.000 0.095 0.000 0.892 108 D CB 0.186 41.097 40.800 0.184 0.000 0.900 108 D HN 0.211 nan 8.370 nan 0.000 0.531 109 N N -0.330 118.367 118.700 -0.004 0.000 2.697 109 N HA 0.101 4.842 4.740 0.002 0.000 0.253 109 N C -2.399 173.098 175.510 -0.022 0.000 1.604 109 N CA -1.069 51.966 53.050 -0.026 0.000 0.772 109 N CB 1.192 39.675 38.487 -0.008 0.000 1.267 109 N HN -0.038 nan 8.380 nan 0.000 0.510 110 P HA 0.005 nan 4.420 nan 0.000 0.239 110 P C -0.551 176.736 177.300 -0.022 0.000 1.184 110 P CA 0.315 63.403 63.100 -0.020 0.000 0.760 110 P CB -0.004 31.676 31.700 -0.033 0.000 0.884 111 N N -0.368 118.315 118.700 -0.028 0.000 2.714 111 N HA -0.159 4.583 4.740 0.002 0.000 0.252 111 N C -0.249 175.247 175.510 -0.024 0.000 1.014 111 N CA 0.761 53.797 53.050 -0.022 0.000 0.735 111 N CB -1.712 36.767 38.487 -0.012 0.000 0.924 111 N HN 0.380 nan 8.380 nan 0.000 0.540 112 L N 0.274 121.476 121.223 -0.036 0.000 2.375 112 L HA 0.489 4.830 4.340 0.002 0.000 0.268 112 L C -1.381 175.473 176.870 -0.027 0.000 1.058 112 L CA -1.688 53.132 54.840 -0.034 0.000 0.803 112 L CB 0.360 42.386 42.059 -0.055 0.000 1.212 112 L HN -0.093 nan 8.230 nan 0.000 0.451 113 P HA 0.123 nan 4.420 nan 0.000 0.269 113 P C -0.727 176.569 177.300 -0.007 0.000 1.209 113 P CA -0.314 62.781 63.100 -0.008 0.000 0.776 113 P CB 0.442 32.140 31.700 -0.004 0.000 0.876 114 R N 1.867 122.371 120.500 0.006 0.000 2.543 114 R HA 0.222 4.563 4.340 0.002 0.000 0.277 114 R C -0.014 176.304 176.300 0.029 0.000 1.074 114 R CA -0.416 55.696 56.100 0.019 0.000 1.076 114 R CB 0.053 30.370 30.300 0.028 0.000 0.993 114 R HN 0.464 nan 8.270 nan 0.000 0.459 115 L N 4.561 125.809 121.223 0.042 0.000 2.416 115 L HA 0.175 4.517 4.340 0.002 0.000 0.272 115 L C -0.030 176.891 176.870 0.085 0.000 1.161 115 L CA -0.316 54.563 54.840 0.066 0.000 0.845 115 L CB 0.927 43.043 42.059 0.094 0.000 1.119 115 L HN 0.432 nan 8.230 nan 0.000 0.464 116 V N 1.258 121.232 119.914 0.100 0.000 2.680 116 V HA 0.500 4.621 4.120 0.002 0.000 0.309 116 V C -0.104 176.071 176.094 0.134 0.000 1.052 116 V CA -1.110 61.249 62.300 0.098 0.000 0.908 116 V CB 1.673 33.541 31.823 0.076 0.000 1.001 116 V HN 0.816 nan 8.190 nan 0.000 0.431 117 R N 4.151 124.721 120.500 0.117 0.000 2.351 117 R HA 0.417 4.758 4.340 0.002 0.000 0.318 117 R C -2.253 174.126 176.300 0.133 0.000 1.055 117 R CA -1.047 55.131 56.100 0.130 0.000 0.968 117 R CB 0.537 30.898 30.300 0.103 0.000 0.974 117 R HN 0.703 nan 8.270 nan 0.000 0.439 118 P HA 0.053 nan 4.420 nan 0.000 0.275 118 P C -0.824 176.555 177.300 0.130 0.000 1.266 118 P CA -0.395 62.799 63.100 0.157 0.000 0.793 118 P CB 0.513 32.339 31.700 0.210 0.000 1.074 119 E N -0.136 120.128 120.200 0.105 0.000 2.398 119 E HA 0.004 4.355 4.350 0.002 0.000 0.263 119 E C 1.428 178.087 176.600 0.098 0.000 1.046 119 E CA -0.064 56.386 56.400 0.083 0.000 0.908 119 E CB 0.445 30.183 29.700 0.063 0.000 0.963 119 E HN 0.051 nan 8.360 nan 0.000 0.431 120 V N 2.857 122.818 119.914 0.079 0.000 2.282 120 V HA -0.312 3.809 4.120 0.002 0.000 0.249 120 V C 1.480 177.624 176.094 0.083 0.000 1.057 120 V CA 2.143 64.492 62.300 0.082 0.000 1.032 120 V CB -0.352 31.494 31.823 0.039 0.000 0.645 120 V HN 0.552 nan 8.190 nan 0.000 0.447 121 D N -0.126 120.309 120.400 0.058 0.000 2.123 121 D HA -0.132 4.510 4.640 0.002 0.000 0.196 121 D C 2.163 178.494 176.300 0.052 0.000 0.992 121 D CA 1.368 55.396 54.000 0.046 0.000 0.833 121 D CB -0.393 40.426 40.800 0.032 0.000 0.954 121 D HN 0.359 nan 8.370 nan 0.000 0.455 122 V N 1.024 120.977 119.914 0.066 0.000 2.307 122 V HA -0.245 3.876 4.120 0.002 0.000 0.245 122 V C 2.563 178.699 176.094 0.069 0.000 1.045 122 V CA 1.363 63.705 62.300 0.070 0.000 1.024 122 V CB -0.414 31.463 31.823 0.090 0.000 0.651 122 V HN 0.189 nan 8.190 nan 0.000 0.449 123 M N -0.882 118.789 119.600 0.119 0.000 2.065 123 M HA -0.245 4.236 4.480 0.002 0.000 0.259 123 M C 2.470 178.701 176.300 -0.116 0.000 1.071 123 M CA 2.167 57.533 55.300 0.109 0.000 1.109 123 M CB -0.839 31.992 32.600 0.386 0.000 1.313 123 M HN 0.404 nan 8.290 nan 0.000 0.408 124 c N 0.158 118.802 118.600 0.073 0.000 2.413 124 c HA -0.150 4.421 4.570 0.002 0.000 0.277 124 c C 2.900 177.024 174.090 0.056 0.000 1.265 124 c CA 1.493 57.880 56.329 0.098 0.000 1.752 124 c CB -1.139 41.442 42.510 0.118 0.000 1.998 124 c HN 0.592 nan 8.230 nan 0.000 0.489 125 T N 0.713 115.275 114.554 0.013 0.000 2.857 125 T HA -0.055 4.296 4.350 0.002 0.000 0.266 125 T C 2.097 176.782 174.700 -0.026 0.000 1.048 125 T CA 1.463 63.577 62.100 0.024 0.000 1.139 125 T CB -0.328 68.552 68.868 0.020 0.000 0.874 125 T HN 0.639 nan 8.240 nan 0.000 0.455 126 A N 1.117 123.854 122.820 -0.140 0.000 1.898 126 A HA -0.000 4.321 4.320 0.002 0.000 0.216 126 A C 1.985 179.314 177.584 -0.425 0.000 1.181 126 A CA 1.194 53.106 52.037 -0.209 0.000 0.620 126 A CB -0.967 17.951 19.000 -0.137 0.000 0.819 126 A HN 0.462 nan 8.150 nan 0.000 0.442 127 F N 0.439 119.806 119.950 -0.972 0.000 2.095 127 F HA -0.252 4.277 4.527 0.003 0.000 0.298 127 F C 2.217 177.846 175.800 -0.284 0.000 1.104 127 F CA 2.451 59.925 58.000 -0.877 0.000 1.232 127 F CB -0.689 37.819 39.000 -0.820 0.000 0.987 127 F HN 0.511 nan 8.300 nan 0.000 0.475 128 H N -0.090 118.838 119.070 -0.237 0.000 2.353 128 H HA -0.124 4.433 4.556 0.002 0.000 0.300 128 H C 1.890 177.099 175.328 -0.197 0.000 1.090 128 H CA 2.277 58.202 56.048 -0.205 0.000 1.327 128 H CB -0.560 29.171 29.762 -0.052 0.000 1.383 128 H HN 0.227 nan 8.280 nan 0.000 0.508 129 D N -0.290 119.996 120.400 -0.190 0.000 2.178 129 D HA -0.119 4.523 4.640 0.002 0.000 0.201 129 D C 0.127 176.297 176.300 -0.216 0.000 0.980 129 D CA 1.316 55.203 54.000 -0.188 0.000 0.842 129 D CB -0.059 40.707 40.800 -0.056 0.000 0.948 129 D HN 0.524 nan 8.370 nan 0.000 0.472 130 N N -0.365 118.203 118.700 -0.220 0.000 3.357 130 N HA -0.012 4.729 4.740 0.002 0.000 0.206 130 N C 0.134 175.553 175.510 -0.152 0.000 1.458 130 N CA -0.063 52.889 53.050 -0.164 0.000 0.776 130 N CB 0.676 39.126 38.487 -0.062 0.000 1.626 130 N HN -0.254 nan 8.380 nan 0.000 0.644 131 E N 0.815 120.822 120.200 -0.322 0.000 2.085 131 E HA -0.227 4.124 4.350 0.002 0.000 0.194 131 E C 1.033 177.626 176.600 -0.011 0.000 0.994 131 E CA 1.264 57.456 56.400 -0.347 0.000 0.801 131 E CB 0.220 29.557 29.700 -0.605 0.000 0.743 131 E HN 0.581 nan 8.360 nan 0.000 0.453 132 E N 0.294 120.481 120.200 -0.022 0.000 2.012 132 E HA -0.182 4.169 4.350 0.002 0.000 0.197 132 E C 2.299 178.958 176.600 0.098 0.000 1.007 132 E CA 1.548 57.976 56.400 0.047 0.000 0.816 132 E CB -0.809 28.909 29.700 0.030 0.000 0.762 132 E HN 0.219 nan 8.360 nan 0.000 0.451 133 T N 1.583 116.194 114.554 0.094 0.000 2.746 133 T HA -0.138 4.213 4.350 0.002 0.000 0.267 133 T C 1.595 176.312 174.700 0.029 0.000 1.039 133 T CA 1.220 63.383 62.100 0.105 0.000 1.142 133 T CB -0.476 68.444 68.868 0.086 0.000 0.866 133 T HN 0.130 nan 8.240 nan 0.000 0.444 134 F N 1.620 121.538 119.950 -0.054 0.000 2.069 134 F HA -0.101 4.427 4.527 0.002 0.000 0.298 134 F C 1.831 177.671 175.800 0.066 0.000 1.113 134 F CA 1.064 59.056 58.000 -0.013 0.000 1.214 134 F CB -0.520 38.475 39.000 -0.008 0.000 0.978 134 F HN 0.000 nan 8.300 nan 0.000 0.474 135 L N 0.543 121.798 121.223 0.053 0.000 2.027 135 L HA -0.160 4.181 4.340 0.002 0.000 0.206 135 L C 2.365 179.228 176.870 -0.012 0.000 1.074 135 L CA 1.639 56.472 54.840 -0.011 0.000 0.745 135 L CB -1.206 40.941 42.059 0.146 0.000 0.898 135 L HN 0.007 nan 8.230 nan 0.000 0.433 136 K N -0.315 120.121 120.400 0.060 0.000 2.097 136 K HA -0.172 4.149 4.320 0.002 0.000 0.205 136 K C 2.090 178.761 176.600 0.119 0.000 1.050 136 K CA 0.850 57.232 56.287 0.159 0.000 0.938 136 K CB -0.314 32.370 32.500 0.306 0.000 0.718 136 K HN 0.089 nan 8.250 nan 0.000 0.442 137 K N 0.458 120.677 120.400 -0.302 0.000 2.044 137 K HA -0.150 4.172 4.320 0.002 0.000 0.210 137 K C 2.078 178.465 176.600 -0.355 0.000 1.049 137 K CA 1.546 57.346 56.287 -0.811 0.000 0.927 137 K CB -0.500 31.443 32.500 -0.928 0.000 0.713 137 K HN 0.137 nan 8.250 nan 0.000 0.443 138 Y N -0.285 119.812 120.300 -0.339 0.000 2.293 138 Y HA -0.107 4.444 4.550 0.002 0.000 0.291 138 Y C 1.890 177.662 175.900 -0.213 0.000 1.137 138 Y CA 0.988 58.902 58.100 -0.309 0.000 1.202 138 Y CB -0.178 37.990 38.460 -0.486 0.000 0.990 138 Y HN 0.089 nan 8.280 nan 0.000 0.537 139 L N -0.464 120.755 121.223 -0.007 0.000 2.042 139 L HA -0.252 4.090 4.340 0.002 0.000 0.210 139 L C 2.260 179.135 176.870 0.009 0.000 1.076 139 L CA 1.840 56.668 54.840 -0.021 0.000 0.749 139 L CB -1.181 40.892 42.059 0.025 0.000 0.893 139 L HN 0.404 nan 8.230 nan 0.000 0.432 140 Y N 0.051 120.333 120.300 -0.031 0.000 2.200 140 Y HA -0.161 4.391 4.550 0.003 0.000 0.290 140 Y C 2.269 178.123 175.900 -0.078 0.000 1.137 140 Y CA 1.856 59.940 58.100 -0.026 0.000 1.163 140 Y CB -0.183 38.379 38.460 0.171 0.000 0.988 140 Y HN 0.268 nan 8.280 nan 0.000 0.518 141 E N 0.433 120.476 120.200 -0.263 0.000 2.110 141 E HA -0.167 4.184 4.350 0.002 0.000 0.193 141 E C 2.233 178.686 176.600 -0.245 0.000 0.988 141 E CA 1.185 57.367 56.400 -0.363 0.000 0.804 141 E CB -0.122 29.436 29.700 -0.237 0.000 0.745 141 E HN 0.517 nan 8.360 nan 0.000 0.458 142 I N 0.950 121.422 120.570 -0.163 0.000 2.333 142 I HA -0.124 4.047 4.170 0.002 0.000 0.246 142 I C 2.436 178.509 176.117 -0.073 0.000 1.106 142 I CA 0.781 62.021 61.300 -0.100 0.000 1.411 142 I CB -1.380 36.485 38.000 -0.225 0.000 1.082 142 I HN -0.073 nan 8.210 nan 0.000 0.420 143 A N 2.071 124.796 122.820 -0.157 0.000 1.865 143 A HA -0.234 4.087 4.320 0.002 0.000 0.217 143 A C 2.395 179.894 177.584 -0.142 0.000 1.191 143 A CA 2.069 54.028 52.037 -0.131 0.000 0.623 143 A CB -0.752 18.173 19.000 -0.125 0.000 0.826 143 A HN 0.537 nan 8.150 nan 0.000 0.444 144 R N -0.812 119.535 120.500 -0.254 0.000 2.189 144 R HA -0.005 4.336 4.340 0.002 0.000 0.223 144 R C 1.807 177.989 176.300 -0.197 0.000 1.092 144 R CA 1.393 57.347 56.100 -0.243 0.000 0.989 144 R CB -0.308 29.769 30.300 -0.371 0.000 0.876 144 R HN 0.445 nan 8.270 nan 0.000 0.457 145 R N -0.268 120.116 120.500 -0.194 0.000 2.246 145 R HA 0.062 4.404 4.340 0.002 0.000 0.199 145 R C -0.096 175.884 176.300 -0.533 0.000 0.984 145 R CA 0.571 56.497 56.100 -0.291 0.000 1.015 145 R CB 0.284 30.438 30.300 -0.244 0.000 0.930 145 R HN 0.402 nan 8.270 nan 0.000 0.475 146 H N 0.028 119.061 119.070 -0.063 0.000 2.379 146 H HA 0.205 4.762 4.556 0.002 0.000 0.229 146 H C -2.472 172.862 175.328 0.010 0.000 1.423 146 H CA -2.012 54.054 56.048 0.030 0.000 1.375 146 H CB 0.700 30.527 29.762 0.109 0.000 1.592 146 H HN 0.028 nan 8.280 nan 0.000 0.507 147 P HA -0.036 nan 4.420 nan 0.000 0.271 147 P C -0.342 176.820 177.300 -0.231 0.000 1.216 147 P CA 0.223 63.143 63.100 -0.301 0.000 0.776 147 P CB 1.506 32.879 31.700 -0.544 0.000 0.881 148 Y N -1.326 118.987 120.300 0.022 0.000 4.475 148 Y HA -0.198 4.353 4.550 0.003 0.000 0.321 148 Y C 0.493 176.473 175.900 0.134 0.000 1.058 148 Y CA -0.055 58.072 58.100 0.044 0.000 1.583 148 Y CB -2.840 35.626 38.460 0.010 0.000 0.824 148 Y HN 0.256 nan 8.280 nan 0.000 0.394 149 F N 2.932 122.989 119.950 0.178 0.000 2.506 149 F HA 0.262 4.790 4.527 0.003 0.000 0.371 149 F C 0.736 176.644 175.800 0.181 0.000 1.078 149 F CA -0.876 57.224 58.000 0.167 0.000 1.195 149 F CB -0.066 38.995 39.000 0.101 0.000 1.099 149 F HN 0.100 nan 8.300 nan 0.000 0.548 150 Y N 6.780 127.213 120.300 0.222 0.000 2.846 150 Y HA 0.044 4.595 4.550 0.003 0.000 0.352 150 Y C 1.339 177.444 175.900 0.342 0.000 1.298 150 Y CA 0.096 58.333 58.100 0.229 0.000 1.634 150 Y CB 0.533 39.085 38.460 0.152 0.000 1.214 150 Y HN 0.850 nan 8.280 nan 0.000 0.529 151 A N 7.199 129.936 122.820 -0.138 0.000 1.884 151 A HA -0.227 4.094 4.320 0.002 0.000 0.219 151 A C -0.420 177.044 177.584 -0.199 0.000 1.197 151 A CA 2.026 53.966 52.037 -0.162 0.000 0.637 151 A CB -1.806 17.065 19.000 -0.215 0.000 0.827 151 A HN 0.745 nan 8.150 nan 0.000 0.450 152 P HA -0.174 nan 4.420 nan 0.000 0.216 152 P C 1.417 178.797 177.300 0.132 0.000 1.150 152 P CA 1.575 64.550 63.100 -0.209 0.000 0.843 152 P CB -0.054 31.517 31.700 -0.216 0.000 0.787 153 E N -0.415 120.002 120.200 0.361 0.000 2.153 153 E HA -0.148 4.204 4.350 0.002 0.000 0.194 153 E C 1.820 178.803 176.600 0.638 0.000 0.988 153 E CA 0.724 57.542 56.400 0.697 0.000 0.811 153 E CB -0.473 29.707 29.700 0.801 0.000 0.746 153 E HN 0.188 nan 8.360 nan 0.000 0.466 154 L N 0.339 121.794 121.223 0.385 0.000 2.191 154 L HA -0.186 4.155 4.340 0.002 0.000 0.212 154 L C 2.351 179.312 176.870 0.151 0.000 1.103 154 L CA 0.247 55.191 54.840 0.173 0.000 0.769 154 L CB -0.211 41.801 42.059 -0.077 0.000 0.908 154 L HN 0.221 nan 8.230 nan 0.000 0.438 155 L N -1.192 120.047 121.223 0.028 0.000 2.141 155 L HA -0.141 4.201 4.340 0.002 0.000 0.209 155 L C 2.173 178.953 176.870 -0.150 0.000 1.094 155 L CA 1.764 56.528 54.840 -0.128 0.000 0.763 155 L CB -0.563 41.307 42.059 -0.316 0.000 0.908 155 L HN 0.040 nan 8.230 nan 0.000 0.437 156 F N -2.004 117.945 119.950 -0.001 0.000 2.146 156 F HA -0.181 4.348 4.527 0.003 0.000 0.298 156 F C 2.193 177.979 175.800 -0.024 0.000 1.096 156 F CA 1.231 59.171 58.000 -0.101 0.000 1.275 156 F CB -0.776 38.023 39.000 -0.335 0.000 1.008 156 F HN -0.039 nan 8.300 nan 0.000 0.480 157 F N 0.176 120.280 119.950 0.257 0.000 2.134 157 F HA -0.187 4.341 4.527 0.002 0.000 0.299 157 F C 2.504 178.493 175.800 0.315 0.000 1.097 157 F CA 1.202 59.362 58.000 0.266 0.000 1.264 157 F CB -1.126 38.017 39.000 0.239 0.000 1.001 157 F HN -0.061 nan 8.300 nan 0.000 0.479 158 A N 0.140 123.180 122.820 0.367 0.000 1.883 158 A HA -0.262 4.059 4.320 0.002 0.000 0.217 158 A C 2.184 179.920 177.584 0.254 0.000 1.186 158 A CA 2.057 54.244 52.037 0.250 0.000 0.624 158 A CB -0.717 18.346 19.000 0.105 0.000 0.822 158 A HN 0.374 nan 8.150 nan 0.000 0.444 159 K N -0.750 119.749 120.400 0.165 0.000 2.209 159 K HA -0.098 4.223 4.320 0.002 0.000 0.204 159 K C 2.213 178.910 176.600 0.161 0.000 1.048 159 K CA 1.340 57.707 56.287 0.135 0.000 0.940 159 K CB -0.147 32.387 32.500 0.058 0.000 0.729 159 K HN 0.423 nan 8.250 nan 0.000 0.451 160 R N -0.555 120.048 120.500 0.172 0.000 2.093 160 R HA -0.057 4.285 4.340 0.002 0.000 0.224 160 R C 1.902 178.267 176.300 0.109 0.000 1.101 160 R CA 1.120 57.280 56.100 0.099 0.000 0.979 160 R CB -0.177 30.138 30.300 0.026 0.000 0.877 160 R HN 0.219 nan 8.270 nan 0.000 0.441 161 Y N 1.127 121.515 120.300 0.146 0.000 2.200 161 Y HA -0.168 4.383 4.550 0.002 0.000 0.290 161 Y C 2.491 178.548 175.900 0.262 0.000 1.137 161 Y CA 1.387 59.599 58.100 0.188 0.000 1.163 161 Y CB -0.052 38.551 38.460 0.238 0.000 0.988 161 Y HN -0.064 nan 8.280 nan 0.000 0.518 162 K N 0.239 120.890 120.400 0.418 0.000 2.032 162 K HA -0.233 4.089 4.320 0.002 0.000 0.209 162 K C 2.252 179.008 176.600 0.261 0.000 1.048 162 K CA 1.352 57.874 56.287 0.392 0.000 0.927 162 K CB -0.320 32.382 32.500 0.337 0.000 0.712 162 K HN 0.269 nan 8.250 nan 0.000 0.441 163 A N 0.875 123.798 122.820 0.171 0.000 1.902 163 A HA -0.094 4.227 4.320 0.002 0.000 0.217 163 A C 2.317 179.909 177.584 0.014 0.000 1.181 163 A CA 1.832 53.926 52.037 0.094 0.000 0.623 163 A CB -0.826 18.211 19.000 0.062 0.000 0.818 163 A HN 0.493 nan 8.150 nan 0.000 0.443 164 A N -1.030 121.760 122.820 -0.050 0.000 1.883 164 A HA -0.043 4.279 4.320 0.002 0.000 0.217 164 A C 1.964 179.365 177.584 -0.304 0.000 1.186 164 A CA 1.649 53.563 52.037 -0.206 0.000 0.624 164 A CB -0.779 18.018 19.000 -0.337 0.000 0.822 164 A HN 0.462 nan 8.150 nan 0.000 0.444 165 F N 0.486 120.258 119.950 -0.297 0.000 2.186 165 F HA -0.098 4.431 4.527 0.002 0.000 0.299 165 F C 2.774 178.255 175.800 -0.532 0.000 1.090 165 F CA 1.787 59.408 58.000 -0.631 0.000 1.307 165 F CB -0.853 37.306 39.000 -1.402 0.000 1.019 165 F HN 0.135 nan 8.300 nan 0.000 0.489 166 T N -0.740 113.763 114.554 -0.084 0.000 2.708 166 T HA -0.239 4.113 4.350 0.002 0.000 0.266 166 T C 1.912 176.676 174.700 0.105 0.000 1.037 166 T CA 1.717 63.934 62.100 0.197 0.000 1.146 166 T CB -0.272 68.750 68.868 0.257 0.000 0.865 166 T HN 0.379 nan 8.240 nan 0.000 0.435 167 E N -0.236 119.980 120.200 0.027 0.000 2.051 167 E HA -0.101 4.250 4.350 0.002 0.000 0.189 167 E C 2.162 178.751 176.600 -0.018 0.000 0.979 167 E CA 1.039 57.443 56.400 0.007 0.000 0.803 167 E CB -0.146 29.545 29.700 -0.015 0.000 0.761 167 E HN 0.443 nan 8.360 nan 0.000 0.451 168 c N 0.419 118.975 118.600 -0.072 0.000 2.446 168 c HA 0.008 4.580 4.570 0.002 0.000 0.279 168 c C 2.617 176.680 174.090 -0.045 0.000 1.366 168 c CA 0.014 56.292 56.329 -0.086 0.000 1.763 168 c CB -0.847 41.560 42.510 -0.170 0.000 1.929 168 c HN 0.621 nan 8.230 nan 0.000 0.509 169 c N 1.305 119.901 118.600 -0.008 0.000 2.522 169 c HA -0.038 4.534 4.570 0.002 0.000 0.271 169 c C 2.123 176.245 174.090 0.053 0.000 1.425 169 c CA 0.676 57.036 56.329 0.052 0.000 1.751 169 c CB -1.793 40.803 42.510 0.143 0.000 1.775 169 c HN 0.758 nan 8.230 nan 0.000 0.557 170 Q N -0.286 119.541 119.800 0.044 0.000 2.135 170 Q HA 0.520 4.862 4.340 0.002 0.000 0.222 170 Q C 0.212 176.221 176.000 0.016 0.000 0.808 170 Q CA -0.086 55.738 55.803 0.034 0.000 1.049 170 Q CB 0.339 29.110 28.738 0.055 0.000 1.168 170 Q HN 0.418 nan 8.270 nan 0.000 0.483 171 A N 0.809 123.631 122.820 0.004 0.000 2.257 171 A HA 0.727 5.048 4.320 0.002 0.000 0.289 171 A C 1.107 178.688 177.584 -0.006 0.000 1.095 171 A CA 0.149 52.184 52.037 -0.004 0.000 0.836 171 A CB 0.542 19.532 19.000 -0.016 0.000 1.111 171 A HN 0.342 nan 8.150 nan 0.000 0.497 172 A N -0.456 122.359 122.820 -0.008 0.000 1.873 172 A HA 0.019 4.340 4.320 0.002 0.000 0.215 172 A C 0.930 178.508 177.584 -0.010 0.000 1.186 172 A CA 1.940 53.972 52.037 -0.008 0.000 0.616 172 A CB -0.252 18.744 19.000 -0.007 0.000 0.823 172 A HN 0.703 nan 8.150 nan 0.000 0.442 173 D N -0.665 119.727 120.400 -0.014 0.000 2.514 173 D HA 0.298 4.939 4.640 0.002 0.000 0.267 173 D C 0.809 177.096 176.300 -0.023 0.000 1.165 173 D CA -0.225 53.766 54.000 -0.016 0.000 0.958 173 D CB 0.275 41.065 40.800 -0.017 0.000 0.992 173 D HN 0.282 nan 8.370 nan 0.000 0.506 174 K N 1.009 121.397 120.400 -0.020 0.000 2.032 174 K HA -0.246 4.076 4.320 0.002 0.000 0.218 174 K C 1.862 178.437 176.600 -0.042 0.000 1.054 174 K CA 1.836 58.106 56.287 -0.028 0.000 0.941 174 K CB -0.067 32.426 32.500 -0.012 0.000 0.720 174 K HN 0.344 nan 8.250 nan 0.000 0.449 175 A N 1.440 124.242 122.820 -0.029 0.000 1.883 175 A HA -0.141 4.180 4.320 0.002 0.000 0.217 175 A C 2.419 179.977 177.584 -0.043 0.000 1.186 175 A CA 1.982 53.999 52.037 -0.033 0.000 0.624 175 A CB -0.840 18.151 19.000 -0.015 0.000 0.822 175 A HN 0.393 nan 8.150 nan 0.000 0.444 176 A N -1.320 121.479 122.820 -0.035 0.000 1.978 176 A HA -0.207 4.114 4.320 0.002 0.000 0.220 176 A C 2.385 179.940 177.584 -0.048 0.000 1.170 176 A CA 1.851 53.867 52.037 -0.035 0.000 0.636 176 A CB -1.231 17.753 19.000 -0.027 0.000 0.810 176 A HN 0.826 nan 8.150 nan 0.000 0.448 177 c N -1.427 117.138 118.600 -0.059 0.000 2.544 177 c HA 0.214 4.786 4.570 0.002 0.000 0.280 177 c C 2.413 176.435 174.090 -0.114 0.000 1.295 177 c CA 0.849 57.133 56.329 -0.075 0.000 1.702 177 c CB -1.222 41.246 42.510 -0.070 0.000 2.090 177 c HN 0.599 nan 8.230 nan 0.000 0.493 178 L N 0.659 121.798 121.223 -0.140 0.000 1.988 178 L HA -0.068 4.273 4.340 0.002 0.000 0.207 178 L C 2.597 179.352 176.870 -0.192 0.000 1.071 178 L CA 1.440 56.147 54.840 -0.221 0.000 0.744 178 L CB -0.588 41.323 42.059 -0.247 0.000 0.893 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 L N 0.146 121.297 121.223 -0.120 0.000 2.013 179 L HA -0.191 4.151 4.340 0.002 0.000 0.212 179 L C 0.095 176.919 176.870 -0.077 0.000 1.073 179 L CA 2.296 57.087 54.840 -0.082 0.000 0.753 179 L CB -3.020 39.014 42.059 -0.042 0.000 0.890 179 L HN 0.205 nan 8.230 nan 0.000 0.432 180 P HA -0.158 nan 4.420 nan 0.000 0.216 180 P C 1.650 178.900 177.300 -0.082 0.000 1.150 180 P CA 1.387 64.451 63.100 -0.060 0.000 0.837 180 P CB 0.033 31.703 31.700 -0.051 0.000 0.786 181 K N -0.714 119.610 120.400 -0.127 0.000 2.097 181 K HA -0.027 4.294 4.320 0.002 0.000 0.205 181 K C 2.023 178.495 176.600 -0.212 0.000 1.050 181 K CA 1.048 57.233 56.287 -0.170 0.000 0.938 181 K CB -0.604 31.765 32.500 -0.218 0.000 0.718 181 K HN 0.169 nan 8.250 nan 0.000 0.442 182 L N 1.020 122.120 121.223 -0.204 0.000 2.093 182 L HA -0.183 4.159 4.340 0.002 0.000 0.208 182 L C 1.741 178.573 176.870 -0.063 0.000 1.085 182 L CA 0.967 55.711 54.840 -0.160 0.000 0.755 182 L CB -0.425 41.584 42.059 -0.084 0.000 0.904 182 L HN 0.143 nan 8.230 nan 0.000 0.435 183 D N 0.193 120.567 120.400 -0.044 0.000 2.097 183 D HA -0.173 4.468 4.640 0.002 0.000 0.195 183 D C 2.137 178.442 176.300 0.008 0.000 0.989 183 D CA 1.136 55.135 54.000 -0.003 0.000 0.827 183 D CB -0.020 40.779 40.800 -0.002 0.000 0.966 183 D HN 0.347 nan 8.370 nan 0.000 0.456 184 E N -0.020 120.170 120.200 -0.016 0.000 2.031 184 E HA -0.151 4.201 4.350 0.002 0.000 0.193 184 E C 2.086 178.717 176.600 0.052 0.000 0.994 184 E CA 0.446 56.854 56.400 0.013 0.000 0.800 184 E CB -0.043 29.648 29.700 -0.014 0.000 0.752 184 E HN 0.120 nan 8.360 nan 0.000 0.447 185 L N 1.242 122.454 121.223 -0.018 0.000 2.012 185 L HA -0.209 4.133 4.340 0.002 0.000 0.210 185 L C 2.447 179.422 176.870 0.175 0.000 1.073 185 L CA 1.577 56.454 54.840 0.062 0.000 0.748 185 L CB -1.266 40.543 42.059 -0.416 0.000 0.891 185 L HN 0.159 nan 8.230 nan 0.000 0.431 186 R N 0.277 120.842 120.500 0.108 0.000 2.083 186 R HA -0.175 4.166 4.340 0.002 0.000 0.237 186 R C 1.781 178.135 176.300 0.089 0.000 1.137 186 R CA 1.903 58.065 56.100 0.103 0.000 0.951 186 R CB -0.420 29.934 30.300 0.089 0.000 0.851 186 R HN 0.400 nan 8.270 nan 0.000 0.434 187 D N 0.612 121.073 120.400 0.102 0.000 2.097 187 D HA -0.147 4.495 4.640 0.002 0.000 0.195 187 D C 1.909 178.304 176.300 0.158 0.000 0.989 187 D CA 1.218 55.286 54.000 0.113 0.000 0.827 187 D CB -0.235 40.629 40.800 0.105 0.000 0.966 187 D HN 0.446 nan 8.370 nan 0.000 0.456 188 E N 0.410 120.746 120.200 0.226 0.000 2.085 188 E HA -0.118 4.234 4.350 0.002 0.000 0.194 188 E C 2.181 179.006 176.600 0.376 0.000 0.994 188 E CA 0.985 57.587 56.400 0.337 0.000 0.801 188 E CB -0.223 29.744 29.700 0.445 0.000 0.743 188 E HN 0.273 nan 8.360 nan 0.000 0.453 189 G N 1.884 110.789 108.800 0.176 0.000 2.433 189 G HA2 -0.292 3.670 3.960 0.002 0.000 0.216 189 G HA3 -0.292 3.670 3.960 0.002 0.000 0.216 189 G C 1.423 176.344 174.900 0.037 0.000 1.186 189 G CA 0.858 45.844 45.100 -0.190 0.000 0.779 189 G HN 0.138 nan 8.290 nan 0.000 0.543 190 K N 0.790 121.215 120.400 0.040 0.000 2.063 190 K HA 0.019 4.340 4.320 0.002 0.000 0.208 190 K C 2.941 179.595 176.600 0.090 0.000 1.048 190 K CA 1.057 57.383 56.287 0.065 0.000 0.928 190 K CB -0.291 32.249 32.500 0.068 0.000 0.713 190 K HN 0.269 nan 8.250 nan 0.000 0.442 191 A N 1.345 124.230 122.820 0.109 0.000 1.865 191 A HA -0.230 4.092 4.320 0.002 0.000 0.217 191 A C 2.311 179.941 177.584 0.077 0.000 1.191 191 A CA 2.184 54.278 52.037 0.096 0.000 0.623 191 A CB -0.934 18.137 19.000 0.118 0.000 0.826 191 A HN 0.312 nan 8.150 nan 0.000 0.444 192 S N -0.682 115.095 115.700 0.128 0.000 2.374 192 S HA -0.190 4.281 4.470 0.002 0.000 0.227 192 S C 2.339 176.876 174.600 -0.104 0.000 1.037 192 S CA 2.186 60.425 58.200 0.066 0.000 1.024 192 S CB -0.531 62.818 63.200 0.249 0.000 0.861 192 S HN 0.648 nan 8.310 nan 0.000 0.456 193 S N 0.523 116.193 115.700 -0.049 0.000 2.368 193 S HA -0.000 4.471 4.470 0.002 0.000 0.225 193 S C 2.102 176.689 174.600 -0.021 0.000 1.030 193 S CA 1.455 59.609 58.200 -0.076 0.000 0.999 193 S CB -0.833 62.458 63.200 0.152 0.000 0.844 193 S HN 0.724 nan 8.310 nan 0.000 0.459 194 A N 1.425 124.256 122.820 0.020 0.000 1.877 194 A HA -0.097 4.225 4.320 0.002 0.000 0.216 194 A C 2.138 179.715 177.584 -0.013 0.000 1.186 194 A CA 1.898 53.946 52.037 0.018 0.000 0.620 194 A CB -0.752 18.268 19.000 0.033 0.000 0.822 194 A HN 0.644 nan 8.150 nan 0.000 0.443 195 K N -0.438 119.947 120.400 -0.025 0.000 2.057 195 K HA -0.223 4.099 4.320 0.002 0.000 0.207 195 K C 2.224 178.785 176.600 -0.066 0.000 1.049 195 K CA 1.754 58.014 56.287 -0.045 0.000 0.931 195 K CB -0.233 32.241 32.500 -0.044 0.000 0.714 195 K HN 0.635 nan 8.250 nan 0.000 0.440 196 Q N -0.170 119.574 119.800 -0.092 0.000 2.096 196 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 196 Q C 2.306 178.258 176.000 -0.080 0.000 0.982 196 Q CA 1.271 57.011 55.803 -0.105 0.000 0.850 196 Q CB -0.059 28.572 28.738 -0.179 0.000 0.901 196 Q HN 0.229 nan 8.270 nan 0.000 0.422 197 R N 0.438 120.899 120.500 -0.065 0.000 2.093 197 R HA -0.090 4.251 4.340 0.002 0.000 0.224 197 R C 2.251 178.521 176.300 -0.050 0.000 1.101 197 R CA 0.633 56.697 56.100 -0.061 0.000 0.979 197 R CB -0.239 30.041 30.300 -0.033 0.000 0.877 197 R HN 0.221 nan 8.270 nan 0.000 0.441 198 L N 1.777 122.980 121.223 -0.033 0.000 2.046 198 L HA -0.177 4.165 4.340 0.002 0.000 0.208 198 L C 1.973 178.831 176.870 -0.019 0.000 1.077 198 L CA 1.884 56.713 54.840 -0.018 0.000 0.747 198 L CB -0.372 41.678 42.059 -0.015 0.000 0.896 198 L HN -0.072 nan 8.230 nan 0.000 0.432 199 K N -0.624 119.757 120.400 -0.032 0.000 2.026 199 K HA -0.135 4.186 4.320 0.002 0.000 0.208 199 K C 2.219 178.852 176.600 0.055 0.000 1.048 199 K CA 1.779 58.073 56.287 0.011 0.000 0.929 199 K CB -1.275 31.253 32.500 0.048 0.000 0.713 199 K HN 0.452 nan 8.250 nan 0.000 0.439 200 c N 0.613 119.179 118.600 -0.057 0.000 2.440 200 c HA -0.005 4.567 4.570 0.002 0.000 0.278 200 c C 2.868 176.883 174.090 -0.124 0.000 1.295 200 c CA 0.636 56.856 56.329 -0.181 0.000 1.738 200 c CB -0.962 41.418 42.510 -0.216 0.000 1.987 200 c HN 0.507 nan 8.230 nan 0.000 0.492 201 A N -0.193 122.578 122.820 -0.082 0.000 1.933 201 A HA -0.169 4.152 4.320 0.002 0.000 0.218 201 A C 2.324 179.874 177.584 -0.058 0.000 1.175 201 A CA 2.130 54.121 52.037 -0.077 0.000 0.628 201 A CB -0.857 18.110 19.000 -0.054 0.000 0.814 201 A HN 0.502 nan 8.150 nan 0.000 0.444 202 S N -0.825 114.890 115.700 0.024 0.000 2.368 202 S HA -0.119 4.353 4.470 0.002 0.000 0.224 202 S C 1.914 176.604 174.600 0.150 0.000 1.029 202 S CA 1.386 59.682 58.200 0.160 0.000 0.988 202 S CB -0.435 62.891 63.200 0.210 0.000 0.838 202 S HN 0.485 nan 8.310 nan 0.000 0.462 203 L N 1.966 123.236 121.223 0.078 0.000 2.046 203 L HA -0.061 4.281 4.340 0.002 0.000 0.208 203 L C 2.417 179.280 176.870 -0.011 0.000 1.077 203 L CA 2.394 57.262 54.840 0.048 0.000 0.747 203 L CB -1.136 40.854 42.059 -0.115 0.000 0.896 203 L HN 0.371 nan 8.230 nan 0.000 0.432 204 Q N 0.061 119.816 119.800 -0.076 0.000 2.020 204 Q HA -0.276 4.065 4.340 0.002 0.000 0.202 204 Q C 2.395 178.314 176.000 -0.135 0.000 0.982 204 Q CA 2.539 58.282 55.803 -0.102 0.000 0.838 204 Q CB -0.308 28.359 28.738 -0.119 0.000 0.899 204 Q HN 0.560 nan 8.270 nan 0.000 0.423 205 K N -1.310 118.944 120.400 -0.243 0.000 2.062 205 K HA -0.069 4.253 4.320 0.002 0.000 0.205 205 K C 1.453 177.761 176.600 -0.486 0.000 1.051 205 K CA 1.354 57.368 56.287 -0.456 0.000 0.941 205 K CB -0.129 31.908 32.500 -0.771 0.000 0.719 205 K HN 0.295 nan 8.250 nan 0.000 0.440 206 F N 0.261 120.225 119.950 0.023 0.000 2.746 206 F HA 0.289 4.819 4.527 0.005 0.000 0.297 206 F C 1.020 176.853 175.800 0.055 0.000 1.113 206 F CA 0.197 58.221 58.000 0.040 0.000 1.367 206 F CB 0.926 39.955 39.000 0.048 0.000 1.111 206 F HN 0.265 nan 8.300 nan 0.000 0.590 207 G N 0.804 109.707 108.800 0.173 0.000 2.663 207 G HA2 -0.228 3.734 3.960 0.002 0.000 0.686 207 G HA3 -0.228 3.734 3.960 0.002 0.000 0.686 207 G C 0.205 175.216 174.900 0.186 0.000 1.288 207 G CA -0.151 45.034 45.100 0.141 0.000 0.836 207 G HN 0.226 nan 8.290 nan 0.000 0.584 208 E N -0.381 119.912 120.200 0.155 0.000 2.072 208 E HA -0.108 4.243 4.350 0.002 0.000 0.191 208 E C 2.523 179.268 176.600 0.241 0.000 0.985 208 E CA 1.075 57.597 56.400 0.202 0.000 0.801 208 E CB -0.036 29.747 29.700 0.138 0.000 0.750 208 E HN 0.512 nan 8.360 nan 0.000 0.452 209 R N 0.243 120.850 120.500 0.178 0.000 2.091 209 R HA -0.175 4.167 4.340 0.002 0.000 0.238 209 R C 2.189 178.590 176.300 0.168 0.000 1.136 209 R CA 1.463 57.659 56.100 0.159 0.000 0.959 209 R CB -0.302 30.075 30.300 0.129 0.000 0.856 209 R HN 0.168 nan 8.270 nan 0.000 0.437 210 A N 0.364 123.296 122.820 0.187 0.000 1.902 210 A HA -0.196 4.126 4.320 0.002 0.000 0.217 210 A C 1.984 179.688 177.584 0.200 0.000 1.181 210 A CA 1.349 53.488 52.037 0.171 0.000 0.623 210 A CB -0.780 18.334 19.000 0.190 0.000 0.818 210 A HN 0.564 nan 8.150 nan 0.000 0.443 211 F N 0.722 120.759 119.950 0.146 0.000 2.146 211 F HA -0.089 4.439 4.527 0.003 0.000 0.298 211 F C 2.075 178.004 175.800 0.214 0.000 1.096 211 F CA 1.954 60.047 58.000 0.155 0.000 1.275 211 F CB -0.185 38.895 39.000 0.135 0.000 1.008 211 F HN 0.110 nan 8.300 nan 0.000 0.480 212 K N 0.231 120.677 120.400 0.077 0.000 2.097 212 K HA -0.140 4.181 4.320 0.002 0.000 0.206 212 K C 2.308 178.876 176.600 -0.054 0.000 1.049 212 K CA 1.118 57.398 56.287 -0.012 0.000 0.933 212 K CB -0.517 32.052 32.500 0.115 0.000 0.717 212 K HN 0.370 nan 8.250 nan 0.000 0.442 213 A N 0.894 123.724 122.820 0.016 0.000 1.877 213 A HA -0.202 4.119 4.320 0.002 0.000 0.216 213 A C 1.940 179.495 177.584 -0.048 0.000 1.186 213 A CA 1.363 53.411 52.037 0.018 0.000 0.620 213 A CB -1.007 18.028 19.000 0.057 0.000 0.822 213 A HN 0.612 nan 8.150 nan 0.000 0.443 214 W N 0.755 121.914 121.300 -0.235 0.000 2.338 214 W HA -0.188 4.472 4.660 0.000 0.000 0.304 214 W C 2.385 178.692 176.519 -0.353 0.000 1.212 214 W CA 2.502 59.679 57.345 -0.280 0.000 1.264 214 W CB -0.147 29.132 29.460 -0.302 0.000 1.142 214 W HN 0.368 nan 8.180 nan 0.000 0.512 215 A N -0.204 122.433 122.820 -0.305 0.000 1.877 215 A HA -0.179 4.142 4.320 0.002 0.000 0.216 215 A C 2.015 179.389 177.584 -0.350 0.000 1.186 215 A CA 2.342 54.136 52.037 -0.404 0.000 0.620 215 A CB -1.274 17.497 19.000 -0.383 0.000 0.822 215 A HN 0.195 nan 8.150 nan 0.000 0.443 216 V N 0.005 119.788 119.914 -0.218 0.000 2.287 216 V HA -0.301 3.820 4.120 0.002 0.000 0.248 216 V C 3.065 179.055 176.094 -0.173 0.000 1.053 216 V CA 2.137 64.367 62.300 -0.117 0.000 1.027 216 V CB -1.354 30.472 31.823 0.005 0.000 0.646 216 V HN 0.632 nan 8.190 nan 0.000 0.447 217 A N -0.119 122.535 122.820 -0.276 0.000 1.877 217 A HA -0.240 4.081 4.320 0.002 0.000 0.216 217 A C 2.445 179.764 177.584 -0.442 0.000 1.186 217 A CA 1.940 53.780 52.037 -0.328 0.000 0.620 217 A CB -0.588 18.196 19.000 -0.360 0.000 0.822 217 A HN 0.382 nan 8.150 nan 0.000 0.443 218 R N -0.039 120.037 120.500 -0.707 0.000 2.075 218 R HA -0.031 4.310 4.340 0.002 0.000 0.232 218 R C 2.002 177.993 176.300 -0.516 0.000 1.126 218 R CA 1.586 57.244 56.100 -0.738 0.000 0.963 218 R CB -0.658 28.887 30.300 -1.257 0.000 0.858 218 R HN 0.579 nan 8.270 nan 0.000 0.435 219 L N 0.217 121.191 121.223 -0.415 0.000 2.093 219 L HA -0.103 4.239 4.340 0.002 0.000 0.208 219 L C 2.476 179.214 176.870 -0.220 0.000 1.085 219 L CA 1.133 55.790 54.840 -0.304 0.000 0.755 219 L CB -0.313 41.694 42.059 -0.087 0.000 0.904 219 L HN 0.120 nan 8.230 nan 0.000 0.435 220 S N -0.598 115.019 115.700 -0.138 0.000 2.383 220 S HA -0.192 4.279 4.470 0.002 0.000 0.227 220 S C 1.939 176.430 174.600 -0.183 0.000 1.026 220 S CA 1.104 59.268 58.200 -0.061 0.000 0.981 220 S CB -0.131 63.046 63.200 -0.038 0.000 0.818 220 S HN 0.456 nan 8.310 nan 0.000 0.472 221 Q N 0.299 119.944 119.800 -0.258 0.000 2.119 221 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 221 Q C 2.386 178.220 176.000 -0.276 0.000 0.972 221 Q CA 1.047 56.694 55.803 -0.261 0.000 0.847 221 Q CB -0.109 28.467 28.738 -0.270 0.000 0.903 221 Q HN 0.196 nan 8.270 nan 0.000 0.433 222 R N 0.184 120.439 120.500 -0.409 0.000 2.073 222 R HA -0.019 4.322 4.340 0.002 0.000 0.229 222 R C 0.112 176.141 176.300 -0.451 0.000 1.120 222 R CA 1.208 56.956 56.100 -0.587 0.000 0.967 222 R CB 0.205 29.877 30.300 -1.048 0.000 0.862 222 R HN 0.129 nan 8.270 nan 0.000 0.436 223 F N 0.872 120.784 119.950 -0.063 0.000 2.530 223 F HA 0.351 4.880 4.527 0.003 0.000 0.318 223 F C -1.537 174.253 175.800 -0.015 0.000 1.356 223 F CA -2.130 55.851 58.000 -0.031 0.000 1.135 223 F CB 1.655 40.651 39.000 -0.007 0.000 1.315 223 F HN 0.032 nan 8.300 nan 0.000 0.549 224 P HA -0.193 nan 4.420 nan 0.000 0.219 224 P C 0.873 178.195 177.300 0.037 0.000 1.146 224 P CA 1.411 64.500 63.100 -0.018 0.000 0.808 224 P CB 0.253 31.891 31.700 -0.103 0.000 0.779 225 K N -0.474 119.971 120.400 0.074 0.000 2.365 225 K HA 0.189 4.510 4.320 0.002 0.000 0.197 225 K C 1.227 177.892 176.600 0.109 0.000 1.042 225 K CA -0.012 56.316 56.287 0.069 0.000 0.987 225 K CB -0.028 32.495 32.500 0.038 0.000 0.779 225 K HN 0.084 nan 8.250 nan 0.000 0.484 226 A N 2.207 125.118 122.820 0.152 0.000 2.407 226 A HA 0.051 4.372 4.320 0.002 0.000 0.248 226 A C -0.025 177.681 177.584 0.202 0.000 1.082 226 A CA -0.187 51.931 52.037 0.135 0.000 0.785 226 A CB 0.221 19.297 19.000 0.127 0.000 1.020 226 A HN 0.172 nan 8.150 nan 0.000 0.489 227 E N 0.204 120.463 120.200 0.099 0.000 2.392 227 E HA 0.110 4.462 4.350 0.002 0.000 0.256 227 E C 0.353 176.864 176.600 -0.148 0.000 1.145 227 E CA -0.078 56.357 56.400 0.060 0.000 0.929 227 E CB 0.400 30.121 29.700 0.034 0.000 0.998 227 E HN 0.670 nan 8.360 nan 0.000 0.442 228 F N 1.908 121.522 119.950 -0.561 0.000 2.171 228 F HA -0.196 4.333 4.527 0.002 0.000 0.300 228 F C 1.990 177.586 175.800 -0.341 0.000 1.090 228 F CA 1.810 59.298 58.000 -0.854 0.000 1.293 228 F CB -0.051 38.475 39.000 -0.791 0.000 1.013 228 F HN 0.540 nan 8.300 nan 0.000 0.486 229 A N -0.274 122.441 122.820 -0.177 0.000 1.972 229 A HA -0.231 4.091 4.320 0.002 0.000 0.219 229 A C 2.009 179.466 177.584 -0.211 0.000 1.169 229 A CA 1.885 53.816 52.037 -0.176 0.000 0.635 229 A CB -0.810 18.181 19.000 -0.015 0.000 0.810 229 A HN 0.511 nan 8.150 nan 0.000 0.446 230 E N -0.276 119.831 120.200 -0.154 0.000 2.072 230 E HA -0.069 4.282 4.350 0.002 0.000 0.190 230 E C 1.811 178.344 176.600 -0.112 0.000 0.982 230 E CA 1.295 57.649 56.400 -0.077 0.000 0.803 230 E CB -0.312 29.378 29.700 -0.017 0.000 0.755 230 E HN 0.220 nan 8.360 nan 0.000 0.453 231 V N 0.222 120.018 119.914 -0.196 0.000 2.343 231 V HA -0.237 3.885 4.120 0.002 0.000 0.247 231 V C 2.430 178.355 176.094 -0.282 0.000 1.051 231 V CA 1.893 64.092 62.300 -0.168 0.000 1.036 231 V CB -0.722 30.995 31.823 -0.176 0.000 0.654 231 V HN 0.326 nan 8.190 nan 0.000 0.451 232 S N -0.622 114.753 115.700 -0.542 0.000 2.368 232 S HA -0.249 4.223 4.470 0.002 0.000 0.225 232 S C 2.227 176.692 174.600 -0.225 0.000 1.030 232 S CA 1.835 59.747 58.200 -0.480 0.000 0.999 232 S CB -0.297 62.514 63.200 -0.649 0.000 0.844 232 S HN 0.491 nan 8.310 nan 0.000 0.459 233 K N 1.070 121.356 120.400 -0.190 0.000 2.057 233 K HA -0.034 4.287 4.320 0.002 0.000 0.207 233 K C 2.130 178.661 176.600 -0.114 0.000 1.049 233 K CA 1.415 57.617 56.287 -0.143 0.000 0.931 233 K CB -0.701 31.711 32.500 -0.147 0.000 0.714 233 K HN 0.470 nan 8.250 nan 0.000 0.440 234 L N 1.299 122.484 121.223 -0.065 0.000 2.083 234 L HA -0.159 4.182 4.340 0.002 0.000 0.209 234 L C 2.517 179.405 176.870 0.030 0.000 1.083 234 L CA 1.165 56.013 54.840 0.013 0.000 0.752 234 L CB -0.636 41.482 42.059 0.098 0.000 0.899 234 L HN 0.051 nan 8.230 nan 0.000 0.433 235 V N -4.404 115.505 119.914 -0.008 0.000 2.427 235 V HA -0.196 3.926 4.120 0.002 0.000 0.248 235 V C 2.281 178.422 176.094 0.078 0.000 1.051 235 V CA 2.086 64.401 62.300 0.026 0.000 1.048 235 V CB -1.139 30.665 31.823 -0.032 0.000 0.666 235 V HN 0.328 nan 8.190 nan 0.000 0.456 236 T N 0.652 115.221 114.554 0.025 0.000 2.737 236 T HA -0.141 4.210 4.350 0.002 0.000 0.265 236 T C 1.652 176.383 174.700 0.052 0.000 1.038 236 T CA 1.991 64.114 62.100 0.039 0.000 1.144 236 T CB -0.483 68.379 68.868 -0.009 0.000 0.866 236 T HN 0.577 nan 8.240 nan 0.000 0.434 237 D N 0.966 121.377 120.400 0.018 0.000 2.117 237 D HA -0.003 4.639 4.640 0.002 0.000 0.198 237 D C 2.041 178.396 176.300 0.091 0.000 0.982 237 D CA 0.507 54.521 54.000 0.023 0.000 0.828 237 D CB -0.458 40.325 40.800 -0.029 0.000 0.967 237 D HN 0.243 nan 8.370 nan 0.000 0.464 238 L N 0.431 121.741 121.223 0.145 0.000 2.093 238 L HA -0.165 4.176 4.340 0.002 0.000 0.208 238 L C 2.374 179.429 176.870 0.307 0.000 1.085 238 L CA 1.303 56.280 54.840 0.230 0.000 0.755 238 L CB -0.247 41.980 42.059 0.280 0.000 0.904 238 L HN 0.067 nan 8.230 nan 0.000 0.435 239 T N -0.683 114.082 114.554 0.351 0.000 2.788 239 T HA -0.273 4.078 4.350 0.002 0.000 0.268 239 T C 1.938 176.700 174.700 0.104 0.000 1.044 239 T CA 1.868 64.165 62.100 0.327 0.000 1.139 239 T CB -0.055 69.023 68.868 0.350 0.000 0.867 239 T HN 0.320 nan 8.240 nan 0.000 0.454 240 K N 0.546 120.999 120.400 0.088 0.000 2.026 240 K HA -0.084 4.237 4.320 0.002 0.000 0.208 240 K C 2.332 178.946 176.600 0.022 0.000 1.048 240 K CA 1.762 58.070 56.287 0.036 0.000 0.929 240 K CB -0.385 32.134 32.500 0.032 0.000 0.713 240 K HN 0.400 nan 8.250 nan 0.000 0.439 241 V N -0.800 119.145 119.914 0.051 0.000 2.295 241 V HA -0.239 3.883 4.120 0.002 0.000 0.246 241 V C 2.366 178.466 176.094 0.009 0.000 1.049 241 V CA 2.293 64.616 62.300 0.038 0.000 1.024 241 V CB -1.146 30.713 31.823 0.060 0.000 0.648 241 V HN 0.421 nan 8.190 nan 0.000 0.447 242 H N 1.404 120.394 119.070 -0.132 0.000 2.321 242 H HA -0.096 4.461 4.556 0.002 0.000 0.300 242 H C 2.291 177.467 175.328 -0.254 0.000 1.087 242 H CA 2.655 58.539 56.048 -0.273 0.000 1.319 242 H CB -0.793 28.603 29.762 -0.610 0.000 1.379 242 H HN 0.488 nan 8.280 nan 0.000 0.501 243 T N 0.732 115.117 114.554 -0.280 0.000 2.708 243 T HA -0.121 4.231 4.350 0.002 0.000 0.266 243 T C 1.737 176.340 174.700 -0.162 0.000 1.037 243 T CA 1.641 63.578 62.100 -0.272 0.000 1.146 243 T CB -0.091 68.686 68.868 -0.151 0.000 0.865 243 T HN 0.531 nan 8.240 nan 0.000 0.435 244 E N 0.226 120.376 120.200 -0.083 0.000 2.107 244 E HA -0.072 4.280 4.350 0.002 0.000 0.191 244 E C 2.476 179.090 176.600 0.023 0.000 0.982 244 E CA 0.891 57.286 56.400 -0.007 0.000 0.809 244 E CB -0.291 29.418 29.700 0.015 0.000 0.756 244 E HN 0.467 nan 8.360 nan 0.000 0.459 245 c N 0.581 119.157 118.600 -0.039 0.000 2.435 245 c HA -0.101 4.470 4.570 0.002 0.000 0.279 245 c C 2.852 176.897 174.090 -0.074 0.000 1.321 245 c CA 0.071 56.377 56.329 -0.039 0.000 1.752 245 c CB -0.850 41.601 42.510 -0.098 0.000 1.959 245 c HN 0.576 nan 8.230 nan 0.000 0.500 246 c N -0.711 117.784 118.600 -0.174 0.000 2.432 246 c HA -0.118 4.453 4.570 0.002 0.000 0.280 246 c C 2.638 176.656 174.090 -0.120 0.000 1.353 246 c CA 0.838 57.038 56.329 -0.215 0.000 1.766 246 c CB -1.865 40.431 42.510 -0.358 0.000 1.924 246 c HN 0.706 nan 8.230 nan 0.000 0.509 247 H N 0.303 119.296 119.070 -0.128 0.000 2.456 247 H HA -0.017 4.541 4.556 0.002 0.000 0.296 247 H C 1.958 177.279 175.328 -0.012 0.000 1.079 247 H CA 1.500 57.504 56.048 -0.074 0.000 1.322 247 H CB -0.073 29.665 29.762 -0.039 0.000 1.388 247 H HN 0.528 nan 8.280 nan 0.000 0.538 248 G N 0.950 109.724 108.800 -0.043 0.000 2.194 248 G HA2 -0.271 3.691 3.960 0.002 0.000 0.236 248 G HA3 -0.271 3.691 3.960 0.002 0.000 0.236 248 G C 0.006 174.979 174.900 0.122 0.000 0.987 248 G CA 0.340 45.472 45.100 0.053 0.000 0.635 248 G HN 0.585 nan 8.290 nan 0.000 0.520 249 D N 0.585 121.058 120.400 0.120 0.000 2.339 249 D HA 0.455 5.097 4.640 0.002 0.000 0.256 249 D C 1.701 178.120 176.300 0.198 0.000 1.214 249 D CA -0.251 53.862 54.000 0.188 0.000 0.877 249 D CB 0.665 41.609 40.800 0.241 0.000 1.111 249 D HN 0.126 nan 8.370 nan 0.000 0.478 250 L N 5.092 126.412 121.223 0.163 0.000 1.978 250 L HA -0.212 4.129 4.340 0.002 0.000 0.218 250 L C 1.633 178.585 176.870 0.138 0.000 1.075 250 L CA 1.861 56.782 54.840 0.135 0.000 0.767 250 L CB -0.682 41.375 42.059 -0.004 0.000 0.890 250 L HN 0.705 nan 8.230 nan 0.000 0.434 251 L N -0.933 120.336 121.223 0.077 0.000 2.012 251 L HA -0.224 4.117 4.340 0.002 0.000 0.210 251 L C 2.599 179.547 176.870 0.130 0.000 1.073 251 L CA 1.445 56.311 54.840 0.044 0.000 0.748 251 L CB -0.671 41.312 42.059 -0.126 0.000 0.891 251 L HN 0.289 nan 8.230 nan 0.000 0.431 252 E N -0.611 119.708 120.200 0.199 0.000 2.058 252 E HA -0.252 4.100 4.350 0.002 0.000 0.194 252 E C 2.256 178.947 176.600 0.152 0.000 0.997 252 E CA 1.521 58.032 56.400 0.184 0.000 0.801 252 E CB -0.632 29.191 29.700 0.204 0.000 0.746 252 E HN 0.490 nan 8.360 nan 0.000 0.450 253 c N 0.076 118.777 118.600 0.168 0.000 2.432 253 c HA -0.015 4.557 4.570 0.002 0.000 0.277 253 c C 2.737 176.934 174.090 0.179 0.000 1.249 253 c CA 1.255 57.670 56.329 0.143 0.000 1.725 253 c CB -1.126 41.479 42.510 0.158 0.000 2.028 253 c HN 0.479 nan 8.230 nan 0.000 0.477 254 A N 0.418 123.405 122.820 0.278 0.000 1.902 254 A HA -0.164 4.157 4.320 0.002 0.000 0.217 254 A C 1.846 179.545 177.584 0.191 0.000 1.181 254 A CA 2.291 54.508 52.037 0.301 0.000 0.623 254 A CB -0.731 18.402 19.000 0.222 0.000 0.818 254 A HN 0.654 nan 8.150 nan 0.000 0.443 255 D N 0.078 120.566 120.400 0.148 0.000 2.144 255 D HA -0.093 4.548 4.640 0.002 0.000 0.200 255 D C 1.324 177.695 176.300 0.119 0.000 0.978 255 D CA 1.273 55.350 54.000 0.128 0.000 0.833 255 D CB -0.394 40.476 40.800 0.117 0.000 0.961 255 D HN 0.362 nan 8.370 nan 0.000 0.470 256 D N 0.412 120.877 120.400 0.109 0.000 2.097 256 D HA -0.063 4.579 4.640 0.002 0.000 0.195 256 D C 2.181 178.536 176.300 0.092 0.000 0.989 256 D CA 0.704 54.757 54.000 0.088 0.000 0.827 256 D CB -0.076 40.765 40.800 0.069 0.000 0.966 256 D HN 0.154 nan 8.370 nan 0.000 0.456 257 R N 0.560 121.118 120.500 0.096 0.000 2.081 257 R HA -0.012 4.329 4.340 0.002 0.000 0.235 257 R C 2.283 178.660 176.300 0.128 0.000 1.131 257 R CA 1.230 57.389 56.100 0.099 0.000 0.960 257 R CB -0.290 30.063 30.300 0.089 0.000 0.856 257 R HN 0.093 nan 8.270 nan 0.000 0.436 258 A N 1.480 124.386 122.820 0.143 0.000 1.902 258 A HA -0.200 4.121 4.320 0.002 0.000 0.217 258 A C 1.541 179.203 177.584 0.130 0.000 1.181 258 A CA 1.803 53.924 52.037 0.140 0.000 0.623 258 A CB -0.373 18.711 19.000 0.140 0.000 0.818 258 A HN 0.164 nan 8.150 nan 0.000 0.443 259 D N -0.498 119.977 120.400 0.124 0.000 2.097 259 D HA -0.123 4.519 4.640 0.002 0.000 0.195 259 D C 1.857 178.242 176.300 0.142 0.000 0.989 259 D CA 1.269 55.342 54.000 0.123 0.000 0.827 259 D CB -0.412 40.449 40.800 0.102 0.000 0.966 259 D HN 0.330 nan 8.370 nan 0.000 0.456 260 L N 1.027 122.329 121.223 0.132 0.000 2.017 260 L HA -0.037 4.304 4.340 0.002 0.000 0.208 260 L C 2.110 179.085 176.870 0.176 0.000 1.073 260 L CA 1.849 56.783 54.840 0.157 0.000 0.745 260 L CB -1.054 41.082 42.059 0.127 0.000 0.894 260 L HN -0.020 nan 8.230 nan 0.000 0.432 261 A N -0.351 122.553 122.820 0.139 0.000 1.908 261 A HA -0.303 4.019 4.320 0.002 0.000 0.218 261 A C 2.473 180.114 177.584 0.095 0.000 1.181 261 A CA 2.171 54.278 52.037 0.116 0.000 0.627 261 A CB -0.708 18.362 19.000 0.117 0.000 0.818 261 A HN 0.559 nan 8.150 nan 0.000 0.445 262 K N -1.770 118.695 120.400 0.109 0.000 2.026 262 K HA -0.228 4.093 4.320 0.002 0.000 0.208 262 K C 1.977 178.617 176.600 0.067 0.000 1.048 262 K CA 1.850 58.189 56.287 0.087 0.000 0.929 262 K CB -0.443 32.121 32.500 0.106 0.000 0.713 262 K HN 0.510 nan 8.250 nan 0.000 0.439 263 Y N 1.568 121.882 120.300 0.024 0.000 2.128 263 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 263 Y C 1.829 177.718 175.900 -0.019 0.000 1.154 263 Y CA 1.771 59.874 58.100 0.005 0.000 1.149 263 Y CB -0.239 38.225 38.460 0.008 0.000 0.976 263 Y HN 0.034 nan 8.280 nan 0.000 0.505 264 I N -0.873 119.647 120.570 -0.083 0.000 2.163 264 I HA -0.410 3.762 4.170 0.002 0.000 0.243 264 I C 2.443 178.423 176.117 -0.228 0.000 1.085 264 I CA 1.526 62.717 61.300 -0.182 0.000 1.347 264 I CB -0.683 37.300 38.000 -0.028 0.000 1.044 264 I HN 0.337 nan 8.210 nan 0.000 0.408 265 c N 0.577 119.101 118.600 -0.126 0.000 2.432 265 c HA -0.113 4.459 4.570 0.002 0.000 0.280 265 c C 2.299 176.310 174.090 -0.132 0.000 1.353 265 c CA 0.694 56.963 56.329 -0.100 0.000 1.766 265 c CB -1.222 41.268 42.510 -0.033 0.000 1.924 265 c HN 0.485 nan 8.230 nan 0.000 0.509 266 E N 0.336 120.425 120.200 -0.185 0.000 2.489 266 E HA 0.032 4.384 4.350 0.002 0.000 0.193 266 E C 0.396 176.846 176.600 -0.249 0.000 1.057 266 E CA 0.253 56.548 56.400 -0.176 0.000 0.866 266 E CB -0.006 29.610 29.700 -0.140 0.000 0.916 266 E HN 0.663 nan 8.360 nan 0.000 0.500 267 N N 0.776 119.267 118.700 -0.348 0.000 2.451 267 N HA 0.065 4.806 4.740 0.002 0.000 0.271 267 N C 0.507 175.858 175.510 -0.264 0.000 1.410 267 N CA 0.055 52.898 53.050 -0.344 0.000 0.884 267 N CB 0.828 38.963 38.487 -0.585 0.000 1.332 267 N HN 0.147 nan 8.380 nan 0.000 0.498 268 Q N 0.432 120.107 119.800 -0.207 0.000 2.152 268 Q HA -0.155 4.187 4.340 0.002 0.000 0.206 268 Q C 0.543 176.457 176.000 -0.143 0.000 0.985 268 Q CA 1.389 57.086 55.803 -0.177 0.000 0.863 268 Q CB 0.047 28.712 28.738 -0.122 0.000 0.904 268 Q HN 0.218 nan 8.270 nan 0.000 0.422 269 D N -0.009 120.323 120.400 -0.112 0.000 2.263 269 D HA -0.101 4.540 4.640 0.002 0.000 0.208 269 D C 1.634 177.888 176.300 -0.076 0.000 0.971 269 D CA 1.448 55.401 54.000 -0.079 0.000 0.867 269 D CB -0.074 40.690 40.800 -0.061 0.000 0.929 269 D HN 0.284 nan 8.370 nan 0.000 0.492 270 S N -1.502 114.137 115.700 -0.103 0.000 2.539 270 S HA 0.246 4.717 4.470 0.002 0.000 0.221 270 S C 1.531 176.066 174.600 -0.109 0.000 0.987 270 S CA -0.322 57.830 58.200 -0.080 0.000 0.929 270 S CB 0.291 63.452 63.200 -0.065 0.000 0.832 270 S HN 0.169 nan 8.310 nan 0.000 0.492 271 I N -0.187 120.271 120.570 -0.187 0.000 3.650 271 I HA 0.339 4.511 4.170 0.002 0.000 0.261 271 I C 0.576 176.513 176.117 -0.299 0.000 1.154 271 I CA 0.083 61.187 61.300 -0.326 0.000 1.418 271 I CB 0.825 38.484 38.000 -0.568 0.000 1.539 271 I HN 0.297 nan 8.210 nan 0.000 0.449 272 S N -0.470 115.089 115.700 -0.236 0.000 2.558 272 S HA 0.203 4.674 4.470 0.002 0.000 0.277 272 S C 0.170 174.741 174.600 -0.048 0.000 1.143 272 S CA -0.108 58.050 58.200 -0.071 0.000 0.865 272 S CB 1.362 64.595 63.200 0.054 0.000 1.102 272 S HN 0.229 nan 8.310 nan 0.000 0.454 273 S N 2.299 117.995 115.700 -0.005 0.000 2.631 273 S HA 0.228 4.700 4.470 0.002 0.000 0.217 273 S C 0.661 175.263 174.600 0.004 0.000 0.958 273 S CA -0.201 57.993 58.200 -0.009 0.000 0.920 273 S CB -0.124 63.073 63.200 -0.006 0.000 0.776 273 S HN 0.560 nan 8.310 nan 0.000 0.517 274 K N 1.025 121.440 120.400 0.025 0.000 2.372 274 K HA 0.383 4.704 4.320 0.002 0.000 0.200 274 K C 0.809 177.429 176.600 0.033 0.000 1.022 274 K CA 0.041 56.348 56.287 0.033 0.000 1.125 274 K CB -0.002 32.529 32.500 0.052 0.000 0.855 274 K HN 0.435 nan 8.250 nan 0.000 0.524 275 L N 0.292 121.524 121.223 0.015 0.000 2.567 275 L HA 0.134 4.475 4.340 0.002 0.000 0.225 275 L C 2.284 179.155 176.870 0.001 0.000 1.119 275 L CA 0.128 54.974 54.840 0.009 0.000 0.871 275 L CB -0.102 41.941 42.059 -0.026 0.000 1.036 275 L HN 0.072 nan 8.230 nan 0.000 0.459 276 K N 1.320 121.719 120.400 -0.002 0.000 2.001 276 K HA -0.291 4.030 4.320 0.002 0.000 0.214 276 K C 1.992 178.598 176.600 0.010 0.000 1.050 276 K CA 2.096 58.382 56.287 -0.002 0.000 0.934 276 K CB -0.035 32.464 32.500 -0.003 0.000 0.718 276 K HN 0.282 nan 8.250 nan 0.000 0.443 277 E N -0.278 119.931 120.200 0.016 0.000 2.130 277 E HA -0.234 4.118 4.350 0.002 0.000 0.196 277 E C 1.531 178.151 176.600 0.033 0.000 0.998 277 E CA 1.581 57.995 56.400 0.024 0.000 0.806 277 E CB -0.040 29.675 29.700 0.025 0.000 0.738 277 E HN 0.443 nan 8.360 nan 0.000 0.459 278 c N -0.440 118.181 118.600 0.036 0.000 2.673 278 c HA 0.169 4.741 4.570 0.002 0.000 0.264 278 c C 2.225 176.344 174.090 0.049 0.000 1.304 278 c CA -0.430 55.928 56.329 0.050 0.000 1.727 278 c CB -0.680 41.863 42.510 0.055 0.000 1.932 278 c HN 0.611 nan 8.230 nan 0.000 0.563 279 c N 0.970 119.589 118.600 0.030 0.000 2.576 279 c HA 0.031 4.602 4.570 0.002 0.000 0.267 279 c C 2.056 176.161 174.090 0.026 0.000 1.364 279 c CA 0.644 56.987 56.329 0.023 0.000 1.723 279 c CB -1.523 40.986 42.510 -0.001 0.000 1.778 279 c HN 0.640 nan 8.230 nan 0.000 0.572 280 E N 0.231 120.449 120.200 0.030 0.000 2.452 280 E HA 0.042 4.393 4.350 0.002 0.000 0.197 280 E C 0.560 177.184 176.600 0.039 0.000 1.022 280 E CA 0.133 56.551 56.400 0.029 0.000 0.890 280 E CB 0.346 30.061 29.700 0.024 0.000 0.918 280 E HN 0.602 nan 8.360 nan 0.000 0.496 281 K N 2.392 122.824 120.400 0.053 0.000 2.276 281 K HA 0.119 4.441 4.320 0.002 0.000 0.259 281 K C -2.225 174.414 176.600 0.065 0.000 1.001 281 K CA -1.499 54.828 56.287 0.067 0.000 0.927 281 K CB 0.011 32.568 32.500 0.095 0.000 0.969 281 K HN -0.063 nan 8.250 nan 0.000 0.490 282 P HA -0.088 nan 4.420 nan 0.000 0.269 282 P C 0.738 178.079 177.300 0.068 0.000 1.215 282 P CA 0.082 63.210 63.100 0.046 0.000 0.780 282 P CB 0.602 32.316 31.700 0.024 0.000 0.898 283 L N 1.961 123.216 121.223 0.054 0.000 2.021 283 L HA -0.247 4.094 4.340 0.002 0.000 0.215 283 L C 2.353 179.286 176.870 0.105 0.000 1.074 283 L CA 1.644 56.529 54.840 0.075 0.000 0.760 283 L CB -0.737 41.352 42.059 0.051 0.000 0.889 283 L HN 0.251 nan 8.230 nan 0.000 0.433 284 L N 0.083 121.351 121.223 0.076 0.000 2.081 284 L HA -0.269 4.073 4.340 0.002 0.000 0.212 284 L C 2.142 179.151 176.870 0.232 0.000 1.080 284 L CA 2.087 56.982 54.840 0.092 0.000 0.754 284 L CB -0.501 41.548 42.059 -0.016 0.000 0.893 284 L HN 0.399 nan 8.230 nan 0.000 0.433 285 E N -1.738 118.618 120.200 0.259 0.000 2.460 285 E HA -0.040 4.311 4.350 0.002 0.000 0.200 285 E C 1.827 178.615 176.600 0.315 0.000 1.011 285 E CA -0.118 56.555 56.400 0.456 0.000 0.912 285 E CB 0.168 30.105 29.700 0.396 0.000 0.953 285 E HN 0.446 nan 8.360 nan 0.000 0.494 286 K N 1.165 121.694 120.400 0.216 0.000 1.987 286 K HA -0.199 4.122 4.320 0.002 0.000 0.216 286 K C 2.508 179.200 176.600 0.153 0.000 1.051 286 K CA 2.099 58.480 56.287 0.158 0.000 0.942 286 K CB -0.301 32.274 32.500 0.126 0.000 0.722 286 K HN 0.098 nan 8.250 nan 0.000 0.444 287 S N 0.678 116.483 115.700 0.175 0.000 2.370 287 S HA -0.248 4.224 4.470 0.002 0.000 0.226 287 S C 2.108 176.778 174.600 0.116 0.000 1.033 287 S CA 1.381 59.668 58.200 0.147 0.000 1.011 287 S CB -0.711 62.585 63.200 0.161 0.000 0.852 287 S HN 0.378 nan 8.310 nan 0.000 0.457 288 H N 0.495 119.588 119.070 0.037 0.000 2.319 288 H HA -0.127 4.431 4.556 0.003 0.000 0.299 288 H C 2.555 177.795 175.328 -0.147 0.000 1.092 288 H CA 1.923 57.893 56.048 -0.130 0.000 1.302 288 H CB -0.795 28.690 29.762 -0.462 0.000 1.373 288 H HN 0.600 nan 8.280 nan 0.000 0.497 289 c N 0.594 119.197 118.600 0.005 0.000 2.457 289 c HA -0.004 4.568 4.570 0.002 0.000 0.278 289 c C 2.984 177.052 174.090 -0.037 0.000 1.309 289 c CA 0.442 56.755 56.329 -0.028 0.000 1.735 289 c CB -1.359 41.197 42.510 0.077 0.000 1.992 289 c HN 0.572 nan 8.230 nan 0.000 0.493 290 I N 1.513 122.093 120.570 0.017 0.000 2.361 290 I HA -0.131 4.040 4.170 0.002 0.000 0.251 290 I C 2.792 178.923 176.117 0.023 0.000 1.133 290 I CA 1.444 62.776 61.300 0.054 0.000 1.413 290 I CB -0.460 37.599 38.000 0.098 0.000 1.073 290 I HN 0.400 nan 8.210 nan 0.000 0.424 291 A N 0.282 123.076 122.820 -0.044 0.000 2.067 291 A HA -0.155 4.166 4.320 0.002 0.000 0.219 291 A C 1.944 179.447 177.584 -0.135 0.000 1.158 291 A CA 1.356 53.343 52.037 -0.082 0.000 0.661 291 A CB -0.379 18.548 19.000 -0.121 0.000 0.801 291 A HN 0.497 nan 8.150 nan 0.000 0.452 292 E N -0.658 119.439 120.200 -0.172 0.000 2.501 292 E HA 0.186 4.538 4.350 0.002 0.000 0.201 292 E C -0.153 176.389 176.600 -0.097 0.000 1.016 292 E CA -0.383 55.920 56.400 -0.162 0.000 0.920 292 E CB 0.493 30.060 29.700 -0.221 0.000 1.023 292 E HN 0.275 nan 8.360 nan 0.000 0.474 293 V N 3.234 123.113 119.914 -0.058 0.000 2.673 293 V HA -0.069 4.053 4.120 0.002 0.000 0.303 293 V C 0.397 176.463 176.094 -0.048 0.000 1.046 293 V CA 0.062 62.351 62.300 -0.018 0.000 1.126 293 V CB 0.550 32.408 31.823 0.057 0.000 0.934 293 V HN 0.275 nan 8.190 nan 0.000 0.487 294 E N 5.269 125.447 120.200 -0.037 0.000 2.390 294 E HA 0.114 4.465 4.350 0.002 0.000 0.261 294 E C 0.026 176.587 176.600 -0.064 0.000 1.076 294 E CA -0.411 55.954 56.400 -0.058 0.000 0.905 294 E CB 0.353 30.030 29.700 -0.039 0.000 0.984 294 E HN 0.782 nan 8.360 nan 0.000 0.427 295 N N 1.632 120.270 118.700 -0.103 0.000 2.353 295 N HA -0.082 4.659 4.740 0.002 0.000 0.248 295 N C -0.429 175.051 175.510 -0.050 0.000 1.240 295 N CA 0.015 52.994 53.050 -0.119 0.000 0.862 295 N CB 0.360 38.762 38.487 -0.141 0.000 1.086 295 N HN 0.520 nan 8.380 nan 0.000 0.453 296 D N 1.082 121.480 120.400 -0.004 0.000 2.360 296 D HA 0.011 4.653 4.640 0.002 0.000 0.242 296 D C -0.327 175.962 176.300 -0.018 0.000 1.184 296 D CA -0.105 53.912 54.000 0.028 0.000 0.930 296 D CB 0.669 41.527 40.800 0.097 0.000 1.161 296 D HN 0.271 nan 8.370 nan 0.000 0.447 297 E N 1.238 121.427 120.200 -0.019 0.000 2.360 297 E HA 0.121 4.472 4.350 0.002 0.000 0.269 297 E C 0.203 176.774 176.600 -0.048 0.000 1.022 297 E CA -0.190 56.186 56.400 -0.041 0.000 0.887 297 E CB 0.691 30.371 29.700 -0.034 0.000 0.990 297 E HN 0.494 nan 8.360 nan 0.000 0.426 298 M N 1.001 120.554 119.600 -0.079 0.000 2.228 298 M HA 0.416 4.897 4.480 0.002 0.000 0.326 298 M C -2.199 174.055 176.300 -0.077 0.000 1.122 298 M CA -1.617 53.627 55.300 -0.094 0.000 1.161 298 M CB -0.108 32.402 32.600 -0.150 0.000 1.437 298 M HN -0.059 nan 8.290 nan 0.000 0.465 299 P HA 0.131 nan 4.420 nan 0.000 0.266 299 P C -0.876 176.385 177.300 -0.065 0.000 1.195 299 P CA 0.027 63.095 63.100 -0.053 0.000 0.768 299 P CB 0.411 32.084 31.700 -0.044 0.000 0.838 300 A N 2.573 125.363 122.820 -0.050 0.000 2.498 300 A HA 0.097 4.419 4.320 0.002 0.000 0.239 300 A C 0.750 178.301 177.584 -0.055 0.000 1.068 300 A CA -0.078 51.929 52.037 -0.052 0.000 0.766 300 A CB -0.435 18.542 19.000 -0.037 0.000 1.003 300 A HN 0.742 nan 8.150 nan 0.000 0.497 301 D N 0.648 121.012 120.400 -0.061 0.000 2.982 301 D HA -0.157 4.485 4.640 0.002 0.000 0.207 301 D C -0.447 175.815 176.300 -0.062 0.000 1.258 301 D CA 0.827 54.791 54.000 -0.060 0.000 0.758 301 D CB -0.572 40.202 40.800 -0.043 0.000 0.886 301 D HN 0.501 nan 8.370 nan 0.000 0.389 302 L N 2.904 124.076 121.223 -0.085 0.000 2.397 302 L HA 0.317 4.659 4.340 0.002 0.000 0.271 302 L C -0.969 175.855 176.870 -0.076 0.000 1.148 302 L CA -1.321 53.468 54.840 -0.084 0.000 0.825 302 L CB 0.621 42.605 42.059 -0.125 0.000 1.117 302 L HN 0.234 nan 8.230 nan 0.000 0.456 303 P HA 0.087 nan 4.420 nan 0.000 0.272 303 P C -0.731 176.539 177.300 -0.050 0.000 1.240 303 P CA -0.534 62.541 63.100 -0.041 0.000 0.791 303 P CB 0.765 32.453 31.700 -0.020 0.000 0.978 304 S N 0.267 115.942 115.700 -0.041 0.000 2.593 304 S HA 0.099 4.571 4.470 0.002 0.000 0.269 304 S C 1.142 175.737 174.600 -0.008 0.000 1.334 304 S CA -0.537 57.638 58.200 -0.042 0.000 1.015 304 S CB 0.133 63.304 63.200 -0.048 0.000 0.912 304 S HN 0.238 nan 8.310 nan 0.000 0.541 305 L N 1.768 123.008 121.223 0.027 0.000 2.552 305 L HA 0.198 4.539 4.340 0.002 0.000 0.227 305 L C 2.613 179.585 176.870 0.171 0.000 1.146 305 L CA 1.205 56.167 54.840 0.202 0.000 0.858 305 L CB -1.483 40.726 42.059 0.249 0.000 0.969 305 L HN 0.963 nan 8.230 nan 0.000 0.451 306 A N 0.145 122.872 122.820 -0.155 0.000 1.917 306 A HA -0.248 4.074 4.320 0.002 0.000 0.219 306 A C 2.585 180.152 177.584 -0.028 0.000 1.182 306 A CA 1.942 53.819 52.037 -0.266 0.000 0.633 306 A CB -0.824 18.003 19.000 -0.288 0.000 0.819 306 A HN 0.388 nan 8.150 nan 0.000 0.448 307 A N -0.185 122.635 122.820 -0.001 0.000 1.873 307 A HA -0.228 4.093 4.320 0.002 0.000 0.218 307 A C 1.782 179.372 177.584 0.009 0.000 1.193 307 A CA 2.154 54.196 52.037 0.009 0.000 0.629 307 A CB -0.612 18.388 19.000 0.000 0.000 0.826 307 A HN 0.473 nan 8.150 nan 0.000 0.447 308 D N -1.820 118.573 120.400 -0.011 0.000 2.271 308 D HA 0.083 4.724 4.640 0.002 0.000 0.206 308 D C 0.886 176.980 176.300 -0.343 0.000 0.967 308 D CA 0.769 54.637 54.000 -0.219 0.000 0.867 308 D CB -0.133 40.413 40.800 -0.423 0.000 0.960 308 D HN 0.500 nan 8.370 nan 0.000 0.509 309 F N -0.630 119.456 119.950 0.226 0.000 2.678 309 F HA 0.196 4.725 4.527 0.003 0.000 0.305 309 F C 1.502 177.530 175.800 0.380 0.000 1.090 309 F CA -0.088 58.135 58.000 0.372 0.000 1.272 309 F CB 0.781 39.978 39.000 0.329 0.000 1.060 309 F HN -0.213 nan 8.300 nan 0.000 0.576 310 V N -2.158 117.971 119.914 0.358 0.000 3.154 310 V HA 0.038 4.160 4.120 0.002 0.000 0.221 310 V C 1.698 178.040 176.094 0.414 0.000 1.504 310 V CA 0.224 62.766 62.300 0.403 0.000 1.243 310 V CB 0.246 32.215 31.823 0.244 0.000 1.115 310 V HN -0.080 nan 8.190 nan 0.000 0.481 311 E N 0.963 121.284 120.200 0.202 0.000 2.122 311 E HA 0.064 4.415 4.350 0.002 0.000 0.190 311 E C 1.362 177.965 176.600 0.005 0.000 0.977 311 E CA 0.705 57.156 56.400 0.086 0.000 0.820 311 E CB -0.115 29.604 29.700 0.031 0.000 0.770 311 E HN 0.418 nan 8.360 nan 0.000 0.462 312 S N 1.132 116.856 115.700 0.041 0.000 2.558 312 S HA -0.080 4.392 4.470 0.002 0.000 0.291 312 S C 1.075 175.688 174.600 0.022 0.000 1.306 312 S CA 0.074 58.281 58.200 0.012 0.000 1.056 312 S CB 0.774 63.978 63.200 0.008 0.000 0.836 312 S HN 0.135 nan 8.310 nan 0.000 0.504 313 K N 2.372 122.764 120.400 -0.013 0.000 2.296 313 K HA -0.020 4.301 4.320 0.002 0.000 0.200 313 K C 0.179 176.793 176.600 0.023 0.000 1.048 313 K CA 1.097 57.379 56.287 -0.007 0.000 0.966 313 K CB 0.015 32.497 32.500 -0.030 0.000 0.754 313 K HN 0.577 nan 8.250 nan 0.000 0.466 314 D N 0.570 120.974 120.400 0.006 0.000 2.319 314 D HA -0.022 4.620 4.640 0.002 0.000 0.230 314 D C 1.411 177.676 176.300 -0.059 0.000 1.094 314 D CA 0.081 54.070 54.000 -0.019 0.000 0.856 314 D CB 0.480 41.264 40.800 -0.026 0.000 0.915 314 D HN -0.041 nan 8.370 nan 0.000 0.517 315 V N 0.146 120.049 119.914 -0.018 0.000 2.231 315 V HA -0.343 3.778 4.120 0.002 0.000 0.248 315 V C 2.542 178.478 176.094 -0.263 0.000 1.054 315 V CA 1.571 63.805 62.300 -0.110 0.000 1.015 315 V CB -0.526 31.263 31.823 -0.056 0.000 0.638 315 V HN 0.362 nan 8.190 nan 0.000 0.444 316 c N -0.399 118.147 118.600 -0.089 0.000 2.425 316 c HA -0.141 4.430 4.570 0.002 0.000 0.277 316 c C 2.801 176.850 174.090 -0.070 0.000 1.280 316 c CA 1.359 57.666 56.329 -0.038 0.000 1.744 316 c CB -0.981 41.578 42.510 0.081 0.000 1.989 316 c HN 0.644 nan 8.230 nan 0.000 0.491 317 K N 1.029 121.380 120.400 -0.081 0.000 2.026 317 K HA -0.160 4.161 4.320 0.002 0.000 0.208 317 K C 1.688 178.195 176.600 -0.154 0.000 1.048 317 K CA 1.817 58.052 56.287 -0.087 0.000 0.929 317 K CB -0.261 32.206 32.500 -0.055 0.000 0.713 317 K HN 0.382 nan 8.250 nan 0.000 0.439 318 N N 0.078 118.629 118.700 -0.247 0.000 2.188 318 N HA -0.176 4.565 4.740 0.002 0.000 0.184 318 N C 1.586 176.812 175.510 -0.474 0.000 1.018 318 N CA 1.173 54.034 53.050 -0.314 0.000 0.858 318 N CB -0.457 37.834 38.487 -0.326 0.000 0.989 318 N HN 0.366 nan 8.380 nan 0.000 0.426 319 Y N 1.241 121.009 120.300 -0.886 0.000 2.133 319 Y HA -0.082 4.471 4.550 0.006 0.000 0.287 319 Y C 2.275 178.051 175.900 -0.208 0.000 1.134 319 Y CA 1.815 59.531 58.100 -0.641 0.000 1.133 319 Y CB -0.301 37.813 38.460 -0.577 0.000 0.987 319 Y HN 0.052 nan 8.280 nan 0.000 0.502 320 A N 0.256 122.861 122.820 -0.358 0.000 1.972 320 A HA -0.251 4.071 4.320 0.002 0.000 0.219 320 A C 2.162 179.597 177.584 -0.248 0.000 1.169 320 A CA 1.870 53.701 52.037 -0.342 0.000 0.635 320 A CB -0.904 18.013 19.000 -0.138 0.000 0.810 320 A HN 0.705 nan 8.150 nan 0.000 0.446 321 E N -0.676 119.419 120.200 -0.175 0.000 2.150 321 E HA 0.061 4.413 4.350 0.002 0.000 0.193 321 E C 0.372 176.922 176.600 -0.083 0.000 0.985 321 E CA 0.908 57.246 56.400 -0.102 0.000 0.814 321 E CB -0.065 29.596 29.700 -0.065 0.000 0.752 321 E HN 0.513 nan 8.360 nan 0.000 0.466 322 A N 0.358 123.121 122.820 -0.094 0.000 3.044 322 A HA 0.214 4.535 4.320 0.002 0.000 0.289 322 A C 0.183 177.754 177.584 -0.020 0.000 1.236 322 A CA -0.616 51.404 52.037 -0.029 0.000 0.871 322 A CB 0.473 19.502 19.000 0.047 0.000 1.424 322 A HN 0.041 nan 8.150 nan 0.000 0.564 323 K N 0.279 120.572 120.400 -0.179 0.000 2.020 323 K HA -0.199 4.123 4.320 0.002 0.000 0.212 323 K C 0.824 177.518 176.600 0.156 0.000 1.050 323 K CA 2.097 58.242 56.287 -0.236 0.000 0.929 323 K CB 0.008 32.248 32.500 -0.432 0.000 0.714 323 K HN 0.606 nan 8.250 nan 0.000 0.443 324 D N 0.376 120.853 120.400 0.130 0.000 2.144 324 D HA -0.111 4.530 4.640 0.002 0.000 0.199 324 D C 1.946 178.391 176.300 0.241 0.000 0.984 324 D CA 0.786 54.900 54.000 0.190 0.000 0.834 324 D CB -0.162 40.724 40.800 0.143 0.000 0.955 324 D HN -0.045 nan 8.370 nan 0.000 0.465 325 V N 0.515 120.567 119.914 0.230 0.000 2.358 325 V HA -0.203 3.919 4.120 0.002 0.000 0.246 325 V C 2.103 178.344 176.094 0.245 0.000 1.047 325 V CA 1.091 63.549 62.300 0.264 0.000 1.035 325 V CB -0.492 31.464 31.823 0.222 0.000 0.658 325 V HN 0.085 nan 8.190 nan 0.000 0.452 326 F N 0.339 120.390 119.950 0.169 0.000 2.113 326 F HA -0.121 4.406 4.527 0.000 0.000 0.297 326 F C 2.050 178.079 175.800 0.380 0.000 1.103 326 F CA 1.559 59.714 58.000 0.259 0.000 1.248 326 F CB -0.215 38.997 39.000 0.353 0.000 0.999 326 F HN 0.008 nan 8.300 nan 0.000 0.475 327 L N -0.536 120.966 121.223 0.466 0.000 2.083 327 L HA -0.131 4.211 4.340 0.002 0.000 0.209 327 L C 2.739 179.770 176.870 0.269 0.000 1.083 327 L CA 1.222 56.284 54.840 0.371 0.000 0.752 327 L CB -1.514 40.763 42.059 0.363 0.000 0.899 327 L HN 0.308 nan 8.230 nan 0.000 0.433 328 G N -0.247 108.708 108.800 0.259 0.000 2.422 328 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 328 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 328 G C 1.637 176.700 174.900 0.273 0.000 1.146 328 G CA 0.573 45.865 45.100 0.320 0.000 0.769 328 G HN 0.206 nan 8.290 nan 0.000 0.547 329 M N -0.558 118.968 119.600 -0.124 0.000 2.132 329 M HA 0.088 4.570 4.480 0.002 0.000 0.263 329 M C 2.298 178.563 176.300 -0.058 0.000 1.065 329 M CA 1.046 56.129 55.300 -0.361 0.000 1.122 329 M CB -0.367 31.939 32.600 -0.490 0.000 1.365 329 M HN 0.267 nan 8.290 nan 0.000 0.411 330 F N 1.333 121.065 119.950 -0.365 0.000 2.095 330 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 330 F C 1.993 177.533 175.800 -0.434 0.000 1.104 330 F CA 1.474 58.941 58.000 -0.890 0.000 1.232 330 F CB -0.369 38.146 39.000 -0.808 0.000 0.987 330 F HN -0.017 nan 8.300 nan 0.000 0.475 331 L N -0.090 121.054 121.223 -0.131 0.000 2.083 331 L HA -0.195 4.147 4.340 0.002 0.000 0.209 331 L C 2.281 179.074 176.870 -0.129 0.000 1.083 331 L CA 2.068 56.813 54.840 -0.158 0.000 0.752 331 L CB -1.473 40.606 42.059 0.032 0.000 0.899 331 L HN 0.462 nan 8.230 nan 0.000 0.433 332 Y N -0.091 120.162 120.300 -0.080 0.000 2.181 332 Y HA -0.182 4.369 4.550 0.002 0.000 0.288 332 Y C 2.268 178.104 175.900 -0.105 0.000 1.146 332 Y CA 1.860 59.956 58.100 -0.006 0.000 1.164 332 Y CB -0.086 38.541 38.460 0.279 0.000 0.982 332 Y HN 0.242 nan 8.280 nan 0.000 0.515 333 E N -0.487 119.498 120.200 -0.358 0.000 2.072 333 E HA -0.209 4.142 4.350 0.002 0.000 0.191 333 E C 1.985 178.284 176.600 -0.502 0.000 0.985 333 E CA 1.247 57.352 56.400 -0.491 0.000 0.801 333 E CB -0.798 28.726 29.700 -0.292 0.000 0.750 333 E HN 0.586 nan 8.360 nan 0.000 0.452 334 Y N 1.197 121.100 120.300 -0.661 0.000 2.200 334 Y HA -0.109 4.443 4.550 0.003 0.000 0.290 334 Y C 2.337 178.003 175.900 -0.390 0.000 1.137 334 Y CA 1.170 58.922 58.100 -0.580 0.000 1.163 334 Y CB -0.409 37.505 38.460 -0.911 0.000 0.988 334 Y HN 0.015 nan 8.280 nan 0.000 0.518 335 A N 0.846 123.552 122.820 -0.190 0.000 1.898 335 A HA -0.172 4.150 4.320 0.002 0.000 0.216 335 A C 2.301 179.724 177.584 -0.267 0.000 1.181 335 A CA 1.619 53.536 52.037 -0.199 0.000 0.620 335 A CB -0.683 18.188 19.000 -0.215 0.000 0.819 335 A HN 0.566 nan 8.150 nan 0.000 0.442 336 R N -0.458 119.824 120.500 -0.363 0.000 2.159 336 R HA -0.089 4.253 4.340 0.002 0.000 0.237 336 R C 1.799 177.887 176.300 -0.353 0.000 1.131 336 R CA 1.654 57.533 56.100 -0.368 0.000 0.982 336 R CB -0.380 29.610 30.300 -0.516 0.000 0.868 336 R HN 0.424 nan 8.270 nan 0.000 0.453 337 R N -0.338 119.913 120.500 -0.415 0.000 2.276 337 R HA 0.109 4.450 4.340 0.002 0.000 0.196 337 R C 0.143 175.942 176.300 -0.835 0.000 0.961 337 R CA 0.423 56.184 56.100 -0.564 0.000 1.024 337 R CB 0.303 30.232 30.300 -0.619 0.000 0.940 337 R HN 0.341 nan 8.270 nan 0.000 0.480 338 H N 0.284 119.117 119.070 -0.395 0.000 2.348 338 H HA 0.164 4.724 4.556 0.007 0.000 0.232 338 H C -1.975 173.129 175.328 -0.373 0.000 1.419 338 H CA -1.818 53.916 56.048 -0.525 0.000 1.416 338 H CB 1.374 30.534 29.762 -1.004 0.000 1.510 338 H HN 0.047 nan 8.280 nan 0.000 0.507 339 P HA -0.074 nan 4.420 nan 0.000 0.237 339 P C 0.789 178.031 177.300 -0.098 0.000 1.178 339 P CA 0.669 63.673 63.100 -0.161 0.000 0.766 339 P CB 0.380 31.980 31.700 -0.167 0.000 0.876 340 D N -1.896 118.465 120.400 -0.066 0.000 2.340 340 D HA -0.096 4.545 4.640 0.002 0.000 0.220 340 D C 0.454 176.890 176.300 0.228 0.000 1.039 340 D CA -0.125 53.903 54.000 0.046 0.000 0.866 340 D CB -0.764 40.081 40.800 0.075 0.000 0.913 340 D HN 0.260 nan 8.370 nan 0.000 0.523 341 Y N 1.117 121.392 120.300 -0.041 0.000 2.419 341 Y HA 0.263 4.818 4.550 0.009 0.000 0.328 341 Y C 1.357 177.190 175.900 -0.112 0.000 1.162 341 Y CA -1.403 56.644 58.100 -0.088 0.000 1.174 341 Y CB 1.409 39.790 38.460 -0.132 0.000 1.228 341 Y HN -0.125 nan 8.280 nan 0.000 0.473 342 S N -0.078 115.641 115.700 0.032 0.000 2.603 342 S HA 0.097 4.568 4.470 0.002 0.000 0.268 342 S C 0.779 175.344 174.600 -0.058 0.000 1.317 342 S CA -0.867 57.316 58.200 -0.028 0.000 1.012 342 S CB 1.391 64.566 63.200 -0.040 0.000 0.926 342 S HN 0.513 nan 8.310 nan 0.000 0.539 343 V N 1.884 121.743 119.914 -0.091 0.000 2.343 343 V HA -0.187 3.934 4.120 0.002 0.000 0.247 343 V C 2.625 178.655 176.094 -0.107 0.000 1.051 343 V CA 1.975 64.174 62.300 -0.169 0.000 1.036 343 V CB -1.274 30.370 31.823 -0.299 0.000 0.654 343 V HN 0.909 nan 8.190 nan 0.000 0.451 344 V N -1.419 118.474 119.914 -0.036 0.000 2.469 344 V HA -0.250 3.872 4.120 0.002 0.000 0.251 344 V C 2.250 178.279 176.094 -0.108 0.000 1.064 344 V CA 1.941 64.216 62.300 -0.042 0.000 1.066 344 V CB -0.906 30.907 31.823 -0.018 0.000 0.667 344 V HN 0.498 nan 8.190 nan 0.000 0.461 345 L N -0.562 120.575 121.223 -0.142 0.000 2.017 345 L HA -0.107 4.234 4.340 0.002 0.000 0.208 345 L C 2.607 179.313 176.870 -0.273 0.000 1.073 345 L CA 1.999 56.700 54.840 -0.230 0.000 0.745 345 L CB -0.209 41.655 42.059 -0.325 0.000 0.894 345 L HN 0.316 nan 8.230 nan 0.000 0.432 346 L N -0.409 120.679 121.223 -0.224 0.000 2.079 346 L HA -0.289 4.053 4.340 0.002 0.000 0.210 346 L C 2.541 179.255 176.870 -0.259 0.000 1.081 346 L CA 1.229 55.899 54.840 -0.284 0.000 0.752 346 L CB -0.410 41.521 42.059 -0.213 0.000 0.896 346 L HN 0.327 nan 8.230 nan 0.000 0.433 347 L N -0.931 120.189 121.223 -0.172 0.000 2.141 347 L HA -0.160 4.181 4.340 0.002 0.000 0.209 347 L C 2.765 179.565 176.870 -0.117 0.000 1.094 347 L CA 1.023 55.796 54.840 -0.111 0.000 0.763 347 L CB -0.409 41.611 42.059 -0.064 0.000 0.908 347 L HN 0.211 nan 8.230 nan 0.000 0.437 348 R N -0.107 120.302 120.500 -0.152 0.000 2.115 348 R HA -0.081 4.261 4.340 0.002 0.000 0.230 348 R C 2.249 178.445 176.300 -0.173 0.000 1.111 348 R CA 0.980 56.998 56.100 -0.137 0.000 0.976 348 R CB -0.243 29.974 30.300 -0.139 0.000 0.870 348 R HN 0.341 nan 8.270 nan 0.000 0.445 349 L N 0.020 121.048 121.223 -0.325 0.000 2.056 349 L HA -0.099 4.242 4.340 0.002 0.000 0.207 349 L C 2.663 179.378 176.870 -0.258 0.000 1.078 349 L CA 1.154 55.663 54.840 -0.552 0.000 0.749 349 L CB -0.588 40.794 42.059 -1.128 0.000 0.901 349 L HN 0.218 nan 8.230 nan 0.000 0.433 350 A N -0.315 122.457 122.820 -0.080 0.000 1.898 350 A HA -0.190 4.132 4.320 0.002 0.000 0.216 350 A C 2.413 180.007 177.584 0.017 0.000 1.181 350 A CA 1.387 53.479 52.037 0.090 0.000 0.620 350 A CB -0.352 18.730 19.000 0.136 0.000 0.819 350 A HN 0.138 nan 8.150 nan 0.000 0.442 351 K N -0.272 120.125 120.400 -0.006 0.000 2.097 351 K HA -0.099 4.222 4.320 0.002 0.000 0.206 351 K C 1.981 178.584 176.600 0.006 0.000 1.049 351 K CA 1.940 58.228 56.287 0.002 0.000 0.933 351 K CB -0.737 31.755 32.500 -0.014 0.000 0.717 351 K HN 0.459 nan 8.250 nan 0.000 0.442 352 T N 0.217 114.790 114.554 0.031 0.000 2.746 352 T HA -0.158 4.193 4.350 0.002 0.000 0.267 352 T C 1.651 176.412 174.700 0.102 0.000 1.039 352 T CA 1.420 63.575 62.100 0.092 0.000 1.142 352 T CB -0.426 68.568 68.868 0.210 0.000 0.866 352 T HN 0.344 nan 8.240 nan 0.000 0.444 353 Y N 1.511 121.778 120.300 -0.054 0.000 2.181 353 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 353 Y C 2.668 178.414 175.900 -0.257 0.000 1.146 353 Y CA 1.802 59.764 58.100 -0.229 0.000 1.164 353 Y CB -0.009 37.978 38.460 -0.788 0.000 0.982 353 Y HN 0.249 nan 8.280 nan 0.000 0.515 354 E N -0.672 119.407 120.200 -0.202 0.000 2.038 354 E HA -0.228 4.124 4.350 0.002 0.000 0.195 354 E C 1.978 178.461 176.600 -0.195 0.000 1.000 354 E CA 2.094 58.366 56.400 -0.212 0.000 0.803 354 E CB -0.210 29.483 29.700 -0.012 0.000 0.750 354 E HN 0.438 nan 8.360 nan 0.000 0.448 355 T N 0.161 114.654 114.554 -0.100 0.000 2.720 355 T HA -0.211 4.140 4.350 0.002 0.000 0.268 355 T C 2.031 176.671 174.700 -0.100 0.000 1.037 355 T CA 2.188 64.249 62.100 -0.065 0.000 1.144 355 T CB -0.685 68.167 68.868 -0.027 0.000 0.864 355 T HN 0.509 nan 8.240 nan 0.000 0.444 356 T N 0.772 115.240 114.554 -0.143 0.000 2.777 356 T HA -0.022 4.329 4.350 0.002 0.000 0.266 356 T C 1.922 176.504 174.700 -0.195 0.000 1.040 356 T CA 0.668 62.688 62.100 -0.133 0.000 1.141 356 T CB -0.580 68.219 68.868 -0.115 0.000 0.868 356 T HN 0.078 nan 8.240 nan 0.000 0.444 357 L N 1.354 122.318 121.223 -0.432 0.000 2.056 357 L HA 0.075 4.416 4.340 0.002 0.000 0.207 357 L C 2.842 179.566 176.870 -0.242 0.000 1.078 357 L CA 1.575 56.099 54.840 -0.526 0.000 0.749 357 L CB -0.932 40.431 42.059 -1.159 0.000 0.901 357 L HN 0.228 nan 8.230 nan 0.000 0.433 358 E N -0.442 119.663 120.200 -0.158 0.000 2.110 358 E HA -0.259 4.092 4.350 0.002 0.000 0.193 358 E C 2.138 178.747 176.600 0.014 0.000 0.988 358 E CA 1.062 57.473 56.400 0.019 0.000 0.804 358 E CB -0.019 29.705 29.700 0.040 0.000 0.745 358 E HN 0.490 nan 8.360 nan 0.000 0.458 359 K N 0.194 120.585 120.400 -0.016 0.000 2.005 359 K HA -0.053 4.268 4.320 0.002 0.000 0.206 359 K C 2.333 178.943 176.600 0.017 0.000 1.044 359 K CA 1.317 57.605 56.287 0.001 0.000 0.942 359 K CB -0.182 32.313 32.500 -0.009 0.000 0.727 359 K HN 0.072 nan 8.250 nan 0.000 0.439 360 c N 0.901 119.518 118.600 0.028 0.000 2.429 360 c HA -0.095 4.477 4.570 0.002 0.000 0.277 360 c C 2.812 176.965 174.090 0.105 0.000 1.262 360 c CA 0.500 56.876 56.329 0.078 0.000 1.733 360 c CB -0.921 41.705 42.510 0.193 0.000 2.010 360 c HN 0.664 nan 8.230 nan 0.000 0.483 361 c N 1.039 119.703 118.600 0.105 0.000 2.422 361 c HA 0.013 4.585 4.570 0.002 0.000 0.286 361 c C 2.725 176.860 174.090 0.076 0.000 1.412 361 c CA 1.076 57.473 56.329 0.114 0.000 1.786 361 c CB -1.731 40.847 42.510 0.114 0.000 1.835 361 c HN 0.717 nan 8.230 nan 0.000 0.533 362 A N -0.127 122.727 122.820 0.056 0.000 2.275 362 A HA 0.576 4.897 4.320 0.002 0.000 0.212 362 A C 1.157 178.757 177.584 0.026 0.000 1.201 362 A CA 0.708 52.767 52.037 0.037 0.000 0.843 362 A CB -0.201 18.817 19.000 0.031 0.000 0.873 362 A HN 0.491 nan 8.150 nan 0.000 0.492 363 A N -1.030 121.805 122.820 0.025 0.000 2.304 363 A HA 0.619 4.941 4.320 0.002 0.000 0.271 363 A C 1.569 179.156 177.584 0.006 0.000 1.091 363 A CA 0.183 52.225 52.037 0.008 0.000 0.812 363 A CB 0.209 19.206 19.000 -0.005 0.000 1.056 363 A HN 1.034 nan 8.150 nan 0.000 0.489 364 A N 0.292 123.110 122.820 -0.003 0.000 1.917 364 A HA -0.065 4.256 4.320 0.002 0.000 0.219 364 A C 0.867 178.447 177.584 -0.006 0.000 1.182 364 A CA 2.248 54.283 52.037 -0.004 0.000 0.633 364 A CB -0.224 18.771 19.000 -0.008 0.000 0.819 364 A HN 0.748 nan 8.150 nan 0.000 0.448 365 D N -2.430 117.957 120.400 -0.021 0.000 2.400 365 D HA 0.397 5.038 4.640 0.002 0.000 0.272 365 D C -2.073 174.182 176.300 -0.076 0.000 1.220 365 D CA -2.062 51.919 54.000 -0.033 0.000 0.897 365 D CB 1.058 41.835 40.800 -0.037 0.000 1.134 365 D HN -0.063 nan 8.370 nan 0.000 0.507 366 P HA -0.231 nan 4.420 nan 0.000 0.217 366 P C 1.166 178.094 177.300 -0.620 0.000 1.162 366 P CA 1.365 64.412 63.100 -0.088 0.000 0.901 366 P CB 0.138 31.944 31.700 0.176 0.000 0.793 367 H N -0.428 118.217 119.070 -0.707 0.000 2.353 367 H HA -0.187 4.373 4.556 0.005 0.000 0.298 367 H C 1.969 176.916 175.328 -0.634 0.000 1.103 367 H CA 2.184 57.647 56.048 -0.974 0.000 1.293 367 H CB -0.524 29.029 29.762 -0.347 0.000 1.372 367 H HN 0.007 nan 8.280 nan 0.000 0.501 368 E N -0.370 119.559 120.200 -0.452 0.000 2.153 368 E HA -0.149 4.202 4.350 0.002 0.000 0.194 368 E C 2.422 178.821 176.600 -0.336 0.000 0.988 368 E CA 1.210 57.398 56.400 -0.353 0.000 0.811 368 E CB -0.958 28.640 29.700 -0.170 0.000 0.746 368 E HN 0.539 nan 8.360 nan 0.000 0.466 369 c N 0.135 118.537 118.600 -0.331 0.000 2.475 369 c HA -0.016 4.556 4.570 0.002 0.000 0.279 369 c C 2.203 176.208 174.090 -0.142 0.000 1.322 369 c CA 0.874 57.084 56.329 -0.198 0.000 1.734 369 c CB -1.162 41.277 42.510 -0.117 0.000 2.005 369 c HN 0.664 nan 8.230 nan 0.000 0.495 370 Y N 0.099 120.345 120.300 -0.090 0.000 2.467 370 Y HA 0.628 5.177 4.550 -0.001 0.000 0.250 370 Y C 1.838 177.706 175.900 -0.054 0.000 1.155 370 Y CA -0.050 58.015 58.100 -0.058 0.000 1.249 370 Y CB -1.479 36.963 38.460 -0.031 0.000 1.146 370 Y HN 0.131 nan 8.280 nan 0.000 0.524 371 A N 1.819 124.516 122.820 -0.204 0.000 1.958 371 A HA -0.211 4.111 4.320 0.002 0.000 0.221 371 A C 1.803 179.387 177.584 -0.000 0.000 1.178 371 A CA 1.814 53.724 52.037 -0.212 0.000 0.642 371 A CB -0.467 18.225 19.000 -0.514 0.000 0.816 371 A HN 0.511 nan 8.150 nan 0.000 0.453 372 K N -0.535 119.865 120.400 0.001 0.000 2.576 372 K HA 0.292 4.613 4.320 0.002 0.000 0.209 372 K C 1.060 177.683 176.600 0.037 0.000 1.049 372 K CA 0.131 56.434 56.287 0.027 0.000 1.140 372 K CB 0.535 33.030 32.500 -0.008 0.000 0.871 372 K HN 0.211 nan 8.250 nan 0.000 0.479 373 V N 0.412 120.380 119.914 0.090 0.000 2.380 373 V HA -0.262 3.859 4.120 0.002 0.000 0.251 373 V C 1.411 177.275 176.094 -0.383 0.000 1.063 373 V CA 1.863 64.136 62.300 -0.044 0.000 1.055 373 V CB -0.374 31.510 31.823 0.103 0.000 0.657 373 V HN 0.307 nan 8.190 nan 0.000 0.455 374 F N 0.836 120.521 119.950 -0.442 0.000 2.408 374 F HA -0.083 4.446 4.527 0.003 0.000 0.300 374 F C 1.993 177.630 175.800 -0.272 0.000 1.090 374 F CA 1.679 59.367 58.000 -0.519 0.000 1.427 374 F CB -0.714 38.261 39.000 -0.040 0.000 1.070 374 F HN 0.327 nan 8.300 nan 0.000 0.549 375 D N -0.195 120.188 120.400 -0.029 0.000 2.183 375 D HA -0.114 4.527 4.640 0.002 0.000 0.203 375 D C 1.977 178.265 176.300 -0.020 0.000 0.969 375 D CA 0.981 54.988 54.000 0.012 0.000 0.842 375 D CB -0.237 40.571 40.800 0.014 0.000 0.957 375 D HN 0.338 nan 8.370 nan 0.000 0.484 376 E N -0.555 119.576 120.200 -0.114 0.000 2.338 376 E HA -0.092 4.259 4.350 0.002 0.000 0.197 376 E C 1.612 178.274 176.600 0.104 0.000 1.007 376 E CA 0.353 56.728 56.400 -0.041 0.000 0.849 376 E CB -0.094 29.563 29.700 -0.071 0.000 0.774 376 E HN 0.436 nan 8.360 nan 0.000 0.506 377 F N 1.214 121.161 119.950 -0.005 0.000 2.234 377 F HA -0.078 4.445 4.527 -0.007 0.000 0.296 377 F C 2.566 178.337 175.800 -0.048 0.000 1.089 377 F CA 0.228 58.192 58.000 -0.060 0.000 1.343 377 F CB 0.007 38.962 39.000 -0.075 0.000 1.040 377 F HN -0.087 nan 8.300 nan 0.000 0.498 378 K N 1.247 121.764 120.400 0.195 0.000 2.032 378 K HA -0.217 4.105 4.320 0.002 0.000 0.218 378 K C -0.706 175.920 176.600 0.045 0.000 1.054 378 K CA 2.136 58.489 56.287 0.110 0.000 0.941 378 K CB -1.333 31.225 32.500 0.096 0.000 0.720 378 K HN 0.110 nan 8.250 nan 0.000 0.449 379 P HA -0.166 nan 4.420 nan 0.000 0.218 379 P C 1.486 178.774 177.300 -0.021 0.000 1.149 379 P CA 1.360 64.465 63.100 0.009 0.000 0.817 379 P CB -0.029 31.680 31.700 0.015 0.000 0.785 380 L N -0.719 120.489 121.223 -0.024 0.000 2.056 380 L HA -0.116 4.226 4.340 0.002 0.000 0.207 380 L C 2.774 179.546 176.870 -0.164 0.000 1.078 380 L CA 1.236 56.027 54.840 -0.081 0.000 0.749 380 L CB -0.982 41.028 42.059 -0.082 0.000 0.901 380 L HN -0.169 nan 8.230 nan 0.000 0.433 381 V N -0.491 119.305 119.914 -0.197 0.000 2.358 381 V HA -0.257 3.864 4.120 0.002 0.000 0.246 381 V C 2.365 178.331 176.094 -0.212 0.000 1.047 381 V CA 1.663 63.762 62.300 -0.336 0.000 1.035 381 V CB -0.410 31.218 31.823 -0.325 0.000 0.658 381 V HN 0.432 nan 8.190 nan 0.000 0.452 382 E N -0.322 119.816 120.200 -0.104 0.000 2.153 382 E HA -0.234 4.117 4.350 0.002 0.000 0.194 382 E C 2.339 178.908 176.600 -0.052 0.000 0.988 382 E CA 0.922 57.288 56.400 -0.056 0.000 0.811 382 E CB -0.041 29.649 29.700 -0.018 0.000 0.746 382 E HN 0.561 nan 8.360 nan 0.000 0.466 383 E N 0.366 120.530 120.200 -0.059 0.000 2.038 383 E HA -0.166 4.186 4.350 0.002 0.000 0.195 383 E C -0.760 175.815 176.600 -0.042 0.000 1.000 383 E CA 1.577 57.952 56.400 -0.041 0.000 0.803 383 E CB -0.756 28.919 29.700 -0.042 0.000 0.750 383 E HN 0.261 nan 8.360 nan 0.000 0.448 384 P HA -0.077 nan 4.420 nan 0.000 0.216 384 P C 1.381 178.656 177.300 -0.042 0.000 1.153 384 P CA 1.332 64.396 63.100 -0.060 0.000 0.844 384 P CB -0.117 31.519 31.700 -0.107 0.000 0.787 385 Q N -0.616 119.148 119.800 -0.060 0.000 2.061 385 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 385 Q C 1.900 177.898 176.000 -0.003 0.000 0.984 385 Q CA 1.359 57.145 55.803 -0.028 0.000 0.846 385 Q CB -0.600 28.120 28.738 -0.030 0.000 0.902 385 Q HN 0.300 nan 8.270 nan 0.000 0.421 386 N N 0.554 119.252 118.700 -0.003 0.000 2.188 386 N HA -0.121 4.621 4.740 0.002 0.000 0.184 386 N C 1.704 177.227 175.510 0.021 0.000 1.018 386 N CA 0.668 53.725 53.050 0.011 0.000 0.858 386 N CB -0.235 38.258 38.487 0.010 0.000 0.989 386 N HN 0.112 nan 8.380 nan 0.000 0.426 387 L N 1.571 122.806 121.223 0.020 0.000 2.083 387 L HA -0.073 4.269 4.340 0.002 0.000 0.209 387 L C 1.907 178.806 176.870 0.048 0.000 1.083 387 L CA 1.144 56.007 54.840 0.038 0.000 0.752 387 L CB -0.593 41.487 42.059 0.035 0.000 0.899 387 L HN 0.169 nan 8.230 nan 0.000 0.433 388 I N -3.144 117.446 120.570 0.033 0.000 2.353 388 I HA -0.159 4.012 4.170 0.002 0.000 0.248 388 I C 2.234 178.370 176.117 0.032 0.000 1.119 388 I CA 1.286 62.605 61.300 0.033 0.000 1.417 388 I CB -0.870 37.143 38.000 0.021 0.000 1.078 388 I HN 0.009 nan 8.210 nan 0.000 0.421 389 K N 1.300 121.718 120.400 0.030 0.000 2.002 389 K HA -0.223 4.098 4.320 0.002 0.000 0.209 389 K C 2.291 178.914 176.600 0.039 0.000 1.048 389 K CA 2.176 58.481 56.287 0.030 0.000 0.930 389 K CB -0.444 32.072 32.500 0.027 0.000 0.714 389 K HN 0.681 nan 8.250 nan 0.000 0.438 390 Q N 0.791 120.619 119.800 0.048 0.000 2.124 390 Q HA -0.144 4.198 4.340 0.002 0.000 0.202 390 Q C 1.423 177.480 176.000 0.094 0.000 0.977 390 Q CA 1.826 57.666 55.803 0.062 0.000 0.850 390 Q CB -0.361 28.413 28.738 0.059 0.000 0.901 390 Q HN 0.275 nan 8.270 nan 0.000 0.429 391 N N 0.202 118.968 118.700 0.110 0.000 2.171 391 N HA -0.044 4.697 4.740 0.002 0.000 0.184 391 N C 1.543 177.087 175.510 0.057 0.000 1.021 391 N CA 1.450 54.606 53.050 0.177 0.000 0.854 391 N CB -0.097 38.519 38.487 0.216 0.000 0.994 391 N HN 0.256 nan 8.380 nan 0.000 0.426 392 c N 0.755 119.360 118.600 0.009 0.000 2.450 392 c HA 0.016 4.587 4.570 0.002 0.000 0.279 392 c C 2.335 176.443 174.090 0.031 0.000 1.335 392 c CA 0.445 56.759 56.329 -0.025 0.000 1.749 392 c CB -0.792 41.706 42.510 -0.021 0.000 1.963 392 c HN 0.508 nan 8.230 nan 0.000 0.501 393 E N 0.302 120.524 120.200 0.037 0.000 2.107 393 E HA -0.133 4.219 4.350 0.002 0.000 0.191 393 E C 2.163 178.786 176.600 0.038 0.000 0.982 393 E CA 0.645 57.066 56.400 0.035 0.000 0.809 393 E CB -0.169 29.552 29.700 0.034 0.000 0.756 393 E HN 0.585 nan 8.360 nan 0.000 0.459 394 L N 0.349 121.616 121.223 0.074 0.000 2.056 394 L HA -0.152 4.189 4.340 0.002 0.000 0.207 394 L C 2.335 179.245 176.870 0.066 0.000 1.078 394 L CA 1.113 56.023 54.840 0.118 0.000 0.749 394 L CB -0.189 42.023 42.059 0.254 0.000 0.901 394 L HN 0.160 nan 8.230 nan 0.000 0.433 395 F N 1.176 120.960 119.950 -0.276 0.000 2.134 395 F HA -0.286 4.242 4.527 0.002 0.000 0.299 395 F C 2.464 178.123 175.800 -0.235 0.000 1.097 395 F CA 2.114 59.785 58.000 -0.548 0.000 1.264 395 F CB -0.162 38.253 39.000 -0.975 0.000 1.001 395 F HN 0.146 nan 8.300 nan 0.000 0.479 396 E N -0.159 119.969 120.200 -0.119 0.000 2.268 396 E HA -0.249 4.102 4.350 0.002 0.000 0.195 396 E C 1.903 178.404 176.600 -0.165 0.000 0.995 396 E CA 1.285 57.601 56.400 -0.140 0.000 0.836 396 E CB -0.151 29.549 29.700 -0.000 0.000 0.763 396 E HN 0.772 nan 8.360 nan 0.000 0.491 397 Q N -1.149 118.577 119.800 -0.124 0.000 2.319 397 Q HA 0.041 4.383 4.340 0.002 0.000 0.209 397 Q C 1.428 177.372 176.000 -0.092 0.000 0.884 397 Q CA 0.048 55.801 55.803 -0.083 0.000 0.938 397 Q CB 0.437 29.156 28.738 -0.032 0.000 1.098 397 Q HN 0.196 nan 8.270 nan 0.000 0.517 398 L N 0.164 121.302 121.223 -0.142 0.000 2.547 398 L HA 0.437 4.778 4.340 0.002 0.000 0.218 398 L C 0.705 177.478 176.870 -0.162 0.000 1.048 398 L CA 1.616 56.400 54.840 -0.093 0.000 0.859 398 L CB 0.914 42.988 42.059 0.025 0.000 1.128 398 L HN 0.408 nan 8.230 nan 0.000 0.483 399 G N -0.330 108.219 108.800 -0.418 0.000 2.663 399 G HA2 -0.204 3.758 3.960 0.002 0.000 0.686 399 G HA3 -0.204 3.758 3.960 0.002 0.000 0.686 399 G C 0.381 175.090 174.900 -0.318 0.000 1.246 399 G CA 0.065 44.897 45.100 -0.446 0.000 0.795 399 G HN 0.151 nan 8.290 nan 0.000 0.627 400 E N -0.366 119.752 120.200 -0.138 0.000 2.058 400 E HA -0.216 4.135 4.350 0.002 0.000 0.194 400 E C 1.930 178.734 176.600 0.340 0.000 0.997 400 E CA 2.014 58.626 56.400 0.353 0.000 0.801 400 E CB -0.096 29.842 29.700 0.396 0.000 0.746 400 E HN 0.649 nan 8.360 nan 0.000 0.450 401 Y N 1.042 121.414 120.300 0.121 0.000 2.114 401 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 401 Y C 2.123 178.078 175.900 0.092 0.000 1.143 401 Y CA 1.913 60.073 58.100 0.099 0.000 1.135 401 Y CB 0.095 38.593 38.460 0.062 0.000 0.980 401 Y HN -0.098 nan 8.280 nan 0.000 0.499 402 K N -0.620 119.776 120.400 -0.007 0.000 2.147 402 K HA -0.182 4.140 4.320 0.002 0.000 0.205 402 K C 1.886 178.461 176.600 -0.042 0.000 1.049 402 K CA 1.383 57.606 56.287 -0.108 0.000 0.936 402 K CB -0.406 32.098 32.500 0.006 0.000 0.722 402 K HN 0.321 nan 8.250 nan 0.000 0.446 403 F N 2.680 122.586 119.950 -0.073 0.000 2.102 403 F HA -0.194 4.333 4.527 0.000 0.000 0.298 403 F C 2.096 177.881 175.800 -0.025 0.000 1.105 403 F CA 1.551 59.551 58.000 0.000 0.000 1.239 403 F CB -0.220 38.885 39.000 0.174 0.000 0.991 403 F HN -0.004 nan 8.300 nan 0.000 0.474 404 Q N 0.134 119.889 119.800 -0.076 0.000 2.096 404 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 404 Q C 1.943 177.780 176.000 -0.272 0.000 0.982 404 Q CA 2.020 57.711 55.803 -0.187 0.000 0.850 404 Q CB -0.574 28.142 28.738 -0.036 0.000 0.901 404 Q HN 0.615 nan 8.270 nan 0.000 0.422 405 N N 0.273 118.786 118.700 -0.312 0.000 2.223 405 N HA -0.125 4.617 4.740 0.002 0.000 0.185 405 N C 1.762 177.121 175.510 -0.252 0.000 1.016 405 N CA 0.650 53.524 53.050 -0.292 0.000 0.863 405 N CB -0.094 38.181 38.487 -0.355 0.000 0.983 405 N HN 0.204 nan 8.380 nan 0.000 0.429 406 A N 0.912 123.570 122.820 -0.271 0.000 1.930 406 A HA -0.071 4.250 4.320 0.002 0.000 0.217 406 A C 1.991 179.341 177.584 -0.390 0.000 1.175 406 A CA 1.033 52.910 52.037 -0.266 0.000 0.627 406 A CB -0.371 18.500 19.000 -0.215 0.000 0.815 406 A HN 0.072 nan 8.150 nan 0.000 0.443 407 L N -1.018 119.887 121.223 -0.529 0.000 2.056 407 L HA -0.078 4.263 4.340 0.002 0.000 0.207 407 L C 2.323 178.835 176.870 -0.597 0.000 1.078 407 L CA 1.188 55.584 54.840 -0.739 0.000 0.749 407 L CB -1.052 40.650 42.059 -0.595 0.000 0.901 407 L HN 0.374 nan 8.230 nan 0.000 0.433 408 L N -0.335 120.712 121.223 -0.294 0.000 1.990 408 L HA -0.188 4.153 4.340 0.002 0.000 0.213 408 L C 2.618 179.407 176.870 -0.135 0.000 1.072 408 L CA 2.142 56.901 54.840 -0.135 0.000 0.755 408 L CB -0.672 41.320 42.059 -0.112 0.000 0.889 408 L HN 0.261 nan 8.230 nan 0.000 0.432 409 V N -2.148 117.664 119.914 -0.170 0.000 2.358 409 V HA -0.235 3.886 4.120 0.002 0.000 0.246 409 V C 2.637 178.642 176.094 -0.148 0.000 1.047 409 V CA 1.894 64.118 62.300 -0.126 0.000 1.035 409 V CB -1.054 30.702 31.823 -0.111 0.000 0.658 409 V HN 0.558 nan 8.190 nan 0.000 0.452 410 R N -0.907 119.435 120.500 -0.264 0.000 2.083 410 R HA -0.165 4.177 4.340 0.002 0.000 0.237 410 R C 2.317 178.528 176.300 -0.149 0.000 1.137 410 R CA 2.340 58.277 56.100 -0.272 0.000 0.951 410 R CB -0.483 29.542 30.300 -0.459 0.000 0.851 410 R HN 0.604 nan 8.270 nan 0.000 0.434 411 Y N 0.234 120.495 120.300 -0.065 0.000 2.263 411 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 411 Y C 2.523 178.387 175.900 -0.060 0.000 1.130 411 Y CA 1.267 59.336 58.100 -0.052 0.000 1.179 411 Y CB -0.863 37.563 38.460 -0.057 0.000 0.998 411 Y HN 0.071 nan 8.280 nan 0.000 0.532 412 T N 0.215 114.808 114.554 0.066 0.000 2.720 412 T HA -0.189 4.163 4.350 0.002 0.000 0.268 412 T C 1.835 176.492 174.700 -0.073 0.000 1.037 412 T CA 1.684 63.775 62.100 -0.015 0.000 1.144 412 T CB -0.191 68.659 68.868 -0.031 0.000 0.864 412 T HN 0.293 nan 8.240 nan 0.000 0.444 413 K N 0.789 121.158 120.400 -0.051 0.000 2.147 413 K HA -0.035 4.287 4.320 0.002 0.000 0.205 413 K C 2.402 178.978 176.600 -0.040 0.000 1.049 413 K CA 1.023 57.275 56.287 -0.058 0.000 0.936 413 K CB -0.017 32.464 32.500 -0.032 0.000 0.722 413 K HN 0.299 nan 8.250 nan 0.000 0.446 414 K N 0.426 120.832 120.400 0.009 0.000 2.031 414 K HA -0.047 4.275 4.320 0.002 0.000 0.205 414 K C 1.001 177.603 176.600 0.004 0.000 1.049 414 K CA 1.254 57.561 56.287 0.033 0.000 0.939 414 K CB 0.327 32.888 32.500 0.102 0.000 0.717 414 K HN 0.066 nan 8.250 nan 0.000 0.438 415 V N -1.614 118.296 119.914 -0.006 0.000 2.405 415 V HA 0.268 4.389 4.120 0.002 0.000 0.253 415 V C -2.678 173.361 176.094 -0.092 0.000 0.963 415 V CA -1.600 60.684 62.300 -0.026 0.000 1.003 415 V CB 1.137 32.970 31.823 0.017 0.000 1.251 415 V HN -0.086 nan 8.190 nan 0.000 0.520 416 P HA -0.148 nan 4.420 nan 0.000 0.223 416 P C 1.642 178.780 177.300 -0.270 0.000 1.144 416 P CA 1.414 64.219 63.100 -0.491 0.000 0.783 416 P CB 0.156 31.006 31.700 -1.418 0.000 0.771 417 Q N -1.073 118.675 119.800 -0.086 0.000 2.435 417 Q HA 0.026 4.367 4.340 0.002 0.000 0.207 417 Q C 0.685 176.722 176.000 0.061 0.000 0.956 417 Q CA 0.571 56.411 55.803 0.062 0.000 0.917 417 Q CB -1.101 27.706 28.738 0.116 0.000 0.997 417 Q HN 0.115 nan 8.270 nan 0.000 0.497 418 V N 3.482 123.421 119.914 0.043 0.000 2.843 418 V HA 0.027 4.149 4.120 0.002 0.000 0.305 418 V C 0.841 176.960 176.094 0.042 0.000 1.065 418 V CA 0.058 62.396 62.300 0.063 0.000 1.116 418 V CB 1.123 32.981 31.823 0.059 0.000 0.968 418 V HN 0.465 nan 8.190 nan 0.000 0.487 419 S N 2.989 118.715 115.700 0.043 0.000 2.563 419 S HA -0.003 4.469 4.470 0.002 0.000 0.284 419 S C 1.212 175.824 174.600 0.020 0.000 1.331 419 S CA 0.232 58.449 58.200 0.028 0.000 1.047 419 S CB 0.833 64.047 63.200 0.023 0.000 0.859 419 S HN 0.785 nan 8.310 nan 0.000 0.514 420 T N 4.101 118.662 114.554 0.011 0.000 2.684 420 T HA -0.036 4.315 4.350 0.002 0.000 0.267 420 T C -0.872 173.833 174.700 0.008 0.000 1.036 420 T CA 1.869 63.971 62.100 0.004 0.000 1.148 420 T CB -1.587 67.273 68.868 -0.014 0.000 0.863 420 T HN 0.605 nan 8.240 nan 0.000 0.436 421 P HA -0.066 nan 4.420 nan 0.000 0.216 421 P C 1.552 178.863 177.300 0.018 0.000 1.150 421 P CA 1.271 64.378 63.100 0.012 0.000 0.843 421 P CB -0.236 31.470 31.700 0.010 0.000 0.787 422 T N -0.730 113.835 114.554 0.020 0.000 2.812 422 T HA -0.038 4.313 4.350 0.002 0.000 0.264 422 T C 1.742 176.451 174.700 0.016 0.000 1.042 422 T CA 0.895 63.007 62.100 0.020 0.000 1.140 422 T CB -0.832 68.054 68.868 0.030 0.000 0.870 422 T HN 0.049 nan 8.240 nan 0.000 0.445 423 L N 0.734 121.969 121.223 0.020 0.000 2.046 423 L HA -0.096 4.245 4.340 0.002 0.000 0.208 423 L C 2.614 179.504 176.870 0.034 0.000 1.077 423 L CA 0.898 55.755 54.840 0.028 0.000 0.747 423 L CB -0.588 41.489 42.059 0.029 0.000 0.896 423 L HN 0.152 nan 8.230 nan 0.000 0.432 424 V N -0.438 119.492 119.914 0.027 0.000 2.270 424 V HA -0.269 3.852 4.120 0.002 0.000 0.245 424 V C 2.474 178.589 176.094 0.035 0.000 1.043 424 V CA 1.925 64.243 62.300 0.030 0.000 1.014 424 V CB -0.389 31.453 31.823 0.032 0.000 0.645 424 V HN 0.399 nan 8.190 nan 0.000 0.447 425 E N 0.669 120.887 120.200 0.030 0.000 2.031 425 E HA -0.195 4.156 4.350 0.002 0.000 0.193 425 E C 2.133 178.746 176.600 0.021 0.000 0.994 425 E CA 2.067 58.485 56.400 0.030 0.000 0.800 425 E CB -0.490 29.225 29.700 0.026 0.000 0.752 425 E HN 0.501 nan 8.360 nan 0.000 0.447 426 V N -1.388 118.527 119.914 0.001 0.000 2.343 426 V HA -0.229 3.893 4.120 0.002 0.000 0.247 426 V C 2.202 178.298 176.094 0.003 0.000 1.051 426 V CA 2.198 64.480 62.300 -0.031 0.000 1.036 426 V CB -1.020 30.745 31.823 -0.096 0.000 0.654 426 V HN 0.154 nan 8.190 nan 0.000 0.451 427 S N 0.260 115.990 115.700 0.050 0.000 2.356 427 S HA -0.153 4.319 4.470 0.002 0.000 0.223 427 S C 2.106 176.735 174.600 0.048 0.000 1.032 427 S CA 2.086 60.340 58.200 0.091 0.000 1.005 427 S CB -0.426 62.815 63.200 0.069 0.000 0.867 427 S HN 0.645 nan 8.310 nan 0.000 0.449 428 R N 1.217 121.746 120.500 0.048 0.000 2.073 428 R HA 0.000 4.342 4.340 0.002 0.000 0.234 428 R C 2.174 178.517 176.300 0.071 0.000 1.134 428 R CA 1.581 57.722 56.100 0.069 0.000 0.952 428 R CB -0.443 29.903 30.300 0.076 0.000 0.850 428 R HN 0.503 nan 8.270 nan 0.000 0.433 429 N N 0.462 119.191 118.700 0.050 0.000 2.120 429 N HA -0.144 4.597 4.740 0.002 0.000 0.188 429 N C 1.806 177.340 175.510 0.041 0.000 1.024 429 N CA 0.871 53.944 53.050 0.039 0.000 0.852 429 N CB -0.089 38.413 38.487 0.026 0.000 1.003 429 N HN 0.120 nan 8.380 nan 0.000 0.424 430 L N 0.388 121.640 121.223 0.048 0.000 2.131 430 L HA -0.079 4.262 4.340 0.002 0.000 0.210 430 L C 2.576 179.538 176.870 0.153 0.000 1.092 430 L CA 0.938 55.823 54.840 0.076 0.000 0.759 430 L CB -0.698 41.414 42.059 0.089 0.000 0.903 430 L HN 0.286 nan 8.230 nan 0.000 0.435 431 G N -0.029 108.868 108.800 0.161 0.000 2.422 431 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 431 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 431 G C 1.701 176.752 174.900 0.252 0.000 1.146 431 G CA 0.443 45.757 45.100 0.357 0.000 0.769 431 G HN 0.307 nan 8.290 nan 0.000 0.547 432 K N -0.070 120.388 120.400 0.097 0.000 2.103 432 K HA 0.044 4.366 4.320 0.002 0.000 0.204 432 K C 2.493 178.989 176.600 -0.173 0.000 1.052 432 K CA 0.880 57.151 56.287 -0.026 0.000 0.945 432 K CB -0.425 32.058 32.500 -0.030 0.000 0.722 432 K HN 0.197 nan 8.250 nan 0.000 0.443 433 V N 1.405 121.236 119.914 -0.139 0.000 2.469 433 V HA -0.173 3.948 4.120 0.002 0.000 0.251 433 V C 2.006 177.957 176.094 -0.238 0.000 1.064 433 V CA 2.391 64.556 62.300 -0.226 0.000 1.066 433 V CB -0.664 31.130 31.823 -0.048 0.000 0.667 433 V HN 0.441 nan 8.190 nan 0.000 0.461 434 G N -1.185 107.493 108.800 -0.203 0.000 2.404 434 G HA2 -0.301 3.660 3.960 0.002 0.000 0.215 434 G HA3 -0.301 3.660 3.960 0.002 0.000 0.215 434 G C 1.886 176.219 174.900 -0.945 0.000 1.174 434 G CA 1.159 45.974 45.100 -0.475 0.000 0.780 434 G HN 0.574 nan 8.290 nan 0.000 0.537 435 S N 0.157 115.254 115.700 -1.005 0.000 2.383 435 S HA -0.097 4.374 4.470 0.002 0.000 0.229 435 S C 2.330 176.644 174.600 -0.477 0.000 1.030 435 S CA 1.973 59.622 58.200 -0.918 0.000 1.002 435 S CB -0.215 62.829 63.200 -0.261 0.000 0.829 435 S HN 0.472 nan 8.310 nan 0.000 0.467 436 K N -0.139 120.020 120.400 -0.400 0.000 2.005 436 K HA 0.043 4.364 4.320 0.002 0.000 0.206 436 K C 2.420 178.871 176.600 -0.249 0.000 1.044 436 K CA 1.495 57.582 56.287 -0.334 0.000 0.942 436 K CB -0.484 31.709 32.500 -0.512 0.000 0.727 436 K HN 0.376 nan 8.250 nan 0.000 0.439 437 c N 0.647 119.137 118.600 -0.183 0.000 2.450 437 c HA -0.050 4.521 4.570 0.002 0.000 0.279 437 c C 2.651 176.725 174.090 -0.026 0.000 1.335 437 c CA 0.029 56.378 56.329 0.033 0.000 1.749 437 c CB -0.729 41.823 42.510 0.070 0.000 1.963 437 c HN 0.577 nan 8.230 nan 0.000 0.501 438 c N 1.043 119.529 118.600 -0.190 0.000 2.466 438 c HA -0.028 4.543 4.570 0.002 0.000 0.283 438 c C 2.323 176.348 174.090 -0.107 0.000 1.472 438 c CA 0.730 56.966 56.329 -0.154 0.000 1.765 438 c CB -1.196 41.152 42.510 -0.270 0.000 1.724 438 c HN 0.550 nan 8.230 nan 0.000 0.560 439 K N 0.262 120.560 120.400 -0.170 0.000 2.459 439 K HA 0.096 4.418 4.320 0.002 0.000 0.193 439 K C 0.362 176.848 176.600 -0.189 0.000 1.030 439 K CA 0.506 56.687 56.287 -0.177 0.000 1.026 439 K CB -0.246 32.109 32.500 -0.242 0.000 0.809 439 K HN 0.621 nan 8.250 nan 0.000 0.504 440 H N 1.197 120.249 119.070 -0.030 0.000 2.482 440 H HA 0.222 4.780 4.556 0.002 0.000 0.344 440 H C -2.050 173.272 175.328 -0.010 0.000 1.151 440 H CA -2.191 53.848 56.048 -0.014 0.000 1.300 440 H CB 0.937 30.696 29.762 -0.006 0.000 1.494 440 H HN -0.063 nan 8.280 nan 0.000 0.542 441 P HA -0.001 nan 4.420 nan 0.000 0.272 441 P C 0.830 178.170 177.300 0.066 0.000 1.240 441 P CA -0.167 62.977 63.100 0.073 0.000 0.791 441 P CB 1.355 33.087 31.700 0.054 0.000 0.978 442 E N 1.437 121.665 120.200 0.046 0.000 2.147 442 E HA -0.278 4.073 4.350 0.002 0.000 0.199 442 E C 1.848 178.473 176.600 0.040 0.000 1.005 442 E CA 1.816 58.242 56.400 0.043 0.000 0.810 442 E CB -0.530 29.194 29.700 0.040 0.000 0.736 442 E HN 0.505 nan 8.360 nan 0.000 0.460 443 A N 0.302 123.140 122.820 0.031 0.000 2.024 443 A HA -0.181 4.140 4.320 0.002 0.000 0.220 443 A C 2.058 179.636 177.584 -0.010 0.000 1.164 443 A CA 1.788 53.834 52.037 0.016 0.000 0.643 443 A CB -0.169 18.830 19.000 -0.002 0.000 0.806 443 A HN 0.071 nan 8.150 nan 0.000 0.451 444 K N -0.998 119.385 120.400 -0.028 0.000 2.374 444 K HA 0.268 4.590 4.320 0.002 0.000 0.202 444 K C 1.627 178.158 176.600 -0.115 0.000 1.040 444 K CA 0.063 56.279 56.287 -0.118 0.000 1.085 444 K CB -0.013 32.343 32.500 -0.241 0.000 0.873 444 K HN 0.421 nan 8.250 nan 0.000 0.539 445 R N -0.310 120.186 120.500 -0.007 0.000 2.075 445 R HA 0.011 4.352 4.340 0.002 0.000 0.232 445 R C 2.060 178.372 176.300 0.020 0.000 1.126 445 R CA 1.628 57.747 56.100 0.032 0.000 0.963 445 R CB -0.174 30.155 30.300 0.049 0.000 0.858 445 R HN 0.227 nan 8.270 nan 0.000 0.435 446 M N 0.643 120.252 119.600 0.014 0.000 2.132 446 M HA -0.071 4.410 4.480 0.002 0.000 0.263 446 M C -0.931 175.369 176.300 -0.001 0.000 1.065 446 M CA 1.745 57.050 55.300 0.010 0.000 1.122 446 M CB -0.523 32.083 32.600 0.010 0.000 1.365 446 M HN -0.068 nan 8.290 nan 0.000 0.411 447 P HA -0.122 nan 4.420 nan 0.000 0.217 447 P C 1.662 178.938 177.300 -0.040 0.000 1.150 447 P CA 1.098 64.170 63.100 -0.046 0.000 0.832 447 P CB -0.280 31.370 31.700 -0.083 0.000 0.787 448 c N -0.173 118.410 118.600 -0.028 0.000 2.436 448 c HA -0.060 4.511 4.570 0.002 0.000 0.277 448 c C 2.817 177.010 174.090 0.171 0.000 1.241 448 c CA 1.589 57.959 56.329 0.067 0.000 1.721 448 c CB -1.644 40.944 42.510 0.130 0.000 2.043 448 c HN 0.208 nan 8.230 nan 0.000 0.472 449 A N 0.036 122.932 122.820 0.125 0.000 1.908 449 A HA -0.236 4.085 4.320 0.002 0.000 0.218 449 A C 2.184 179.822 177.584 0.091 0.000 1.181 449 A CA 2.056 54.168 52.037 0.124 0.000 0.627 449 A CB -1.004 18.037 19.000 0.069 0.000 0.818 449 A HN 0.839 nan 8.150 nan 0.000 0.445 450 E N -0.274 119.951 120.200 0.042 0.000 2.058 450 E HA -0.296 4.055 4.350 0.002 0.000 0.194 450 E C 1.705 178.310 176.600 0.009 0.000 0.997 450 E CA 1.654 58.067 56.400 0.022 0.000 0.801 450 E CB -0.263 29.443 29.700 0.009 0.000 0.746 450 E HN 0.572 nan 8.360 nan 0.000 0.450 451 D N -1.036 119.341 120.400 -0.039 0.000 2.097 451 D HA -0.183 4.458 4.640 0.002 0.000 0.195 451 D C 1.718 177.920 176.300 -0.162 0.000 0.989 451 D CA 1.359 55.277 54.000 -0.137 0.000 0.827 451 D CB -0.165 40.471 40.800 -0.273 0.000 0.966 451 D HN 0.274 nan 8.370 nan 0.000 0.456 452 Y N -0.083 120.223 120.300 0.010 0.000 2.220 452 Y HA -0.022 4.529 4.550 0.001 0.000 0.291 452 Y C 2.235 178.132 175.900 -0.006 0.000 1.129 452 Y CA 0.461 58.566 58.100 0.008 0.000 1.161 452 Y CB -0.276 38.189 38.460 0.009 0.000 0.997 452 Y HN 0.064 nan 8.280 nan 0.000 0.522 453 L N -0.182 121.122 121.223 0.135 0.000 2.131 453 L HA -0.201 4.140 4.340 0.002 0.000 0.210 453 L C 2.458 179.331 176.870 0.006 0.000 1.092 453 L CA 2.198 57.066 54.840 0.047 0.000 0.759 453 L CB -1.638 40.437 42.059 0.026 0.000 0.903 453 L HN 0.371 nan 8.230 nan 0.000 0.435 454 S N -1.120 114.588 115.700 0.012 0.000 2.399 454 S HA -0.121 4.350 4.470 0.002 0.000 0.231 454 S C 1.992 176.590 174.600 -0.003 0.000 1.022 454 S CA 1.142 59.342 58.200 -0.001 0.000 0.983 454 S CB -0.727 62.471 63.200 -0.003 0.000 0.803 454 S HN 0.190 nan 8.310 nan 0.000 0.480 455 V N 1.637 121.558 119.914 0.013 0.000 2.255 455 V HA -0.093 4.028 4.120 0.002 0.000 0.243 455 V C 2.680 178.782 176.094 0.013 0.000 1.038 455 V CA 1.518 63.834 62.300 0.025 0.000 1.008 455 V CB -0.860 31.003 31.823 0.066 0.000 0.645 455 V HN 0.440 nan 8.190 nan 0.000 0.449 456 V N 0.196 120.118 119.914 0.014 0.000 2.287 456 V HA -0.287 3.835 4.120 0.002 0.000 0.248 456 V C 2.346 178.376 176.094 -0.106 0.000 1.053 456 V CA 2.130 64.412 62.300 -0.031 0.000 1.027 456 V CB -0.671 31.132 31.823 -0.034 0.000 0.646 456 V HN 0.434 nan 8.190 nan 0.000 0.447 457 L N 0.129 121.263 121.223 -0.148 0.000 2.093 457 L HA -0.155 4.186 4.340 0.002 0.000 0.208 457 L C 2.432 179.229 176.870 -0.121 0.000 1.085 457 L CA 1.919 56.605 54.840 -0.258 0.000 0.755 457 L CB -0.787 41.103 42.059 -0.282 0.000 0.904 457 L HN 0.446 nan 8.230 nan 0.000 0.435 458 N N -0.333 118.341 118.700 -0.043 0.000 2.120 458 N HA -0.204 4.537 4.740 0.002 0.000 0.188 458 N C 1.956 177.471 175.510 0.009 0.000 1.024 458 N CA 1.162 54.215 53.050 0.005 0.000 0.852 458 N CB 0.112 38.606 38.487 0.011 0.000 1.003 458 N HN 0.192 nan 8.380 nan 0.000 0.424 459 Q N 0.065 119.863 119.800 -0.004 0.000 2.084 459 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 459 Q C 2.082 178.086 176.000 0.006 0.000 0.978 459 Q CA 0.814 56.622 55.803 0.009 0.000 0.844 459 Q CB -0.757 27.986 28.738 0.010 0.000 0.898 459 Q HN 0.446 nan 8.270 nan 0.000 0.426 460 L N 0.524 121.726 121.223 -0.035 0.000 2.012 460 L HA -0.152 4.190 4.340 0.002 0.000 0.210 460 L C 2.287 179.188 176.870 0.052 0.000 1.073 460 L CA 1.781 56.602 54.840 -0.033 0.000 0.748 460 L CB -0.931 41.030 42.059 -0.164 0.000 0.891 460 L HN 0.169 nan 8.230 nan 0.000 0.431 461 c N -1.560 117.077 118.600 0.063 0.000 2.425 461 c HA -0.117 4.454 4.570 0.002 0.000 0.277 461 c C 2.764 176.930 174.090 0.127 0.000 1.280 461 c CA 0.891 57.302 56.329 0.137 0.000 1.744 461 c CB -0.868 41.726 42.510 0.140 0.000 1.989 461 c HN 0.521 nan 8.230 nan 0.000 0.491 462 V N 0.916 120.879 119.914 0.081 0.000 2.295 462 V HA -0.222 3.900 4.120 0.002 0.000 0.246 462 V C 2.322 178.456 176.094 0.067 0.000 1.049 462 V CA 1.909 64.247 62.300 0.064 0.000 1.024 462 V CB -0.566 31.284 31.823 0.046 0.000 0.648 462 V HN 0.552 nan 8.190 nan 0.000 0.447 463 L N -0.796 120.470 121.223 0.072 0.000 2.046 463 L HA -0.211 4.130 4.340 0.002 0.000 0.208 463 L C 2.618 179.536 176.870 0.081 0.000 1.077 463 L CA 1.922 56.800 54.840 0.064 0.000 0.747 463 L CB -0.893 41.201 42.059 0.059 0.000 0.896 463 L HN 0.452 nan 8.230 nan 0.000 0.432 464 H N 0.696 119.785 119.070 0.033 0.000 2.421 464 H HA -0.111 4.447 4.556 0.004 0.000 0.298 464 H C 0.708 176.054 175.328 0.031 0.000 1.087 464 H CA 0.548 56.618 56.048 0.038 0.000 1.330 464 H CB 0.248 30.047 29.762 0.061 0.000 1.388 464 H HN 0.254 nan 8.280 nan 0.000 0.526 465 E N 1.735 121.990 120.200 0.092 0.000 2.480 465 E HA -0.059 4.292 4.350 0.002 0.000 0.258 465 E C 0.094 176.682 176.600 -0.021 0.000 0.984 465 E CA -0.040 56.383 56.400 0.038 0.000 0.930 465 E CB 0.217 29.948 29.700 0.052 0.000 0.936 465 E HN 0.061 nan 8.360 nan 0.000 0.466 466 K N 3.088 123.461 120.400 -0.045 0.000 3.077 466 K HA -0.170 4.151 4.320 0.002 0.000 0.264 466 K C -0.564 175.997 176.600 -0.065 0.000 1.008 466 K CA 1.427 57.686 56.287 -0.048 0.000 0.740 466 K CB -2.737 29.748 32.500 -0.024 0.000 1.273 466 K HN 0.710 nan 8.250 nan 0.000 0.477 467 T N -2.849 111.631 114.554 -0.122 0.000 5.326 467 T HA 0.051 4.403 4.350 0.002 0.000 0.316 467 T C -2.542 171.992 174.700 -0.277 0.000 0.909 467 T CA -0.705 61.318 62.100 -0.129 0.000 0.520 467 T CB 1.080 69.904 68.868 -0.073 0.000 0.562 467 T HN 0.029 nan 8.240 nan 0.000 0.254 468 P HA 0.451 nan 4.420 nan 0.000 0.274 468 P C 0.746 177.851 177.300 -0.326 0.000 1.231 468 P CA -0.239 62.403 63.100 -0.763 0.000 0.790 468 P CB 1.755 33.197 31.700 -0.430 0.000 0.951 469 V N -1.748 118.079 119.914 -0.145 0.000 3.380 469 V HA 0.322 4.444 4.120 0.002 0.000 0.277 469 V C 0.312 176.519 176.094 0.188 0.000 1.590 469 V CA 0.219 62.564 62.300 0.074 0.000 1.019 469 V CB 0.174 32.054 31.823 0.095 0.000 0.828 469 V HN 0.626 nan 8.190 nan 0.000 0.427 470 S N 1.846 117.776 115.700 0.385 0.000 2.668 470 S HA 0.315 4.787 4.470 0.002 0.000 0.277 470 S C 0.544 175.243 174.600 0.165 0.000 1.170 470 S CA 0.211 58.540 58.200 0.215 0.000 0.994 470 S CB 1.679 64.953 63.200 0.123 0.000 1.051 470 S HN 0.577 nan 8.310 nan 0.000 0.484 471 D N 4.804 125.257 120.400 0.089 0.000 2.178 471 D HA -0.168 4.474 4.640 0.002 0.000 0.201 471 D C 1.379 177.670 176.300 -0.014 0.000 0.980 471 D CA 0.689 54.720 54.000 0.051 0.000 0.842 471 D CB -0.036 40.782 40.800 0.030 0.000 0.948 471 D HN 0.566 nan 8.370 nan 0.000 0.472 472 R N 0.517 120.991 120.500 -0.044 0.000 2.115 472 R HA -0.005 4.336 4.340 0.002 0.000 0.230 472 R C 2.599 178.763 176.300 -0.228 0.000 1.111 472 R CA 0.654 56.686 56.100 -0.113 0.000 0.976 472 R CB -0.217 30.029 30.300 -0.090 0.000 0.870 472 R HN 0.163 nan 8.270 nan 0.000 0.445 473 V N 0.567 120.324 119.914 -0.261 0.000 2.453 473 V HA -0.169 3.952 4.120 0.002 0.000 0.247 473 V C 2.138 178.004 176.094 -0.380 0.000 1.048 473 V CA 1.893 63.928 62.300 -0.441 0.000 1.049 473 V CB -0.430 30.973 31.823 -0.701 0.000 0.672 473 V HN 0.340 nan 8.190 nan 0.000 0.457 474 T N -0.005 114.433 114.554 -0.193 0.000 2.684 474 T HA -0.275 4.077 4.350 0.002 0.000 0.267 474 T C 1.953 176.617 174.700 -0.060 0.000 1.036 474 T CA 2.053 64.151 62.100 -0.002 0.000 1.148 474 T CB -0.226 68.705 68.868 0.106 0.000 0.863 474 T HN 0.384 nan 8.240 nan 0.000 0.436 475 K N 0.682 121.025 120.400 -0.096 0.000 2.015 475 K HA -0.145 4.177 4.320 0.002 0.000 0.216 475 K C 2.372 178.881 176.600 -0.151 0.000 1.052 475 K CA 1.885 58.111 56.287 -0.101 0.000 0.937 475 K CB -0.900 31.532 32.500 -0.113 0.000 0.719 475 K HN 0.373 nan 8.250 nan 0.000 0.446 476 c N -0.206 118.203 118.600 -0.317 0.000 2.425 476 c HA -0.089 4.483 4.570 0.002 0.000 0.277 476 c C 2.793 176.759 174.090 -0.207 0.000 1.280 476 c CA 0.690 56.749 56.329 -0.451 0.000 1.744 476 c CB -1.042 40.730 42.510 -1.230 0.000 1.989 476 c HN 0.663 nan 8.230 nan 0.000 0.491 477 c N 0.861 119.394 118.600 -0.113 0.000 2.468 477 c HA -0.023 4.549 4.570 0.002 0.000 0.277 477 c C 2.666 176.809 174.090 0.089 0.000 1.400 477 c CA 1.716 58.090 56.329 0.076 0.000 1.770 477 c CB -1.531 41.043 42.510 0.107 0.000 1.905 477 c HN 0.837 nan 8.230 nan 0.000 0.519 478 T N -3.149 111.438 114.554 0.057 0.000 3.001 478 T HA 0.087 4.438 4.350 0.002 0.000 0.251 478 T C 0.606 175.398 174.700 0.153 0.000 1.040 478 T CA 0.165 62.317 62.100 0.087 0.000 0.985 478 T CB 0.081 68.975 68.868 0.043 0.000 1.011 478 T HN 0.342 nan 8.240 nan 0.000 0.509 479 E N 2.282 122.545 120.200 0.104 0.000 2.451 479 E HA 0.179 4.530 4.350 0.002 0.000 0.256 479 E C 0.304 177.009 176.600 0.175 0.000 1.294 479 E CA 0.035 56.499 56.400 0.106 0.000 1.005 479 E CB 0.444 30.147 29.700 0.004 0.000 0.990 479 E HN 0.335 nan 8.360 nan 0.000 0.505 480 S N 0.074 115.781 115.700 0.011 0.000 2.560 480 S HA -0.041 4.430 4.470 0.002 0.000 0.284 480 S C 1.298 175.720 174.600 -0.296 0.000 1.327 480 S CA -0.257 57.719 58.200 -0.373 0.000 1.055 480 S CB 0.232 63.231 63.200 -0.336 0.000 0.868 480 S HN 0.516 nan 8.310 nan 0.000 0.506 481 L N 5.801 126.734 121.223 -0.483 0.000 2.265 481 L HA -0.040 4.301 4.340 0.002 0.000 0.215 481 L C 1.909 178.707 176.870 -0.120 0.000 1.117 481 L CA 1.862 56.595 54.840 -0.178 0.000 0.782 481 L CB -0.319 41.649 42.059 -0.151 0.000 0.914 481 L HN 0.768 nan 8.230 nan 0.000 0.441 482 V N -3.046 116.765 119.914 -0.171 0.000 2.871 482 V HA -0.013 4.108 4.120 0.002 0.000 0.256 482 V C 1.468 177.518 176.094 -0.074 0.000 1.082 482 V CA 1.476 63.716 62.300 -0.100 0.000 1.105 482 V CB -0.788 30.969 31.823 -0.110 0.000 0.713 482 V HN 0.527 nan 8.190 nan 0.000 0.473 483 N N 0.308 118.961 118.700 -0.077 0.000 2.205 483 N HA 0.144 4.885 4.740 0.002 0.000 0.201 483 N C 1.639 177.135 175.510 -0.022 0.000 1.128 483 N CA 0.173 53.193 53.050 -0.050 0.000 0.867 483 N CB 0.293 38.746 38.487 -0.057 0.000 0.996 483 N HN 0.549 nan 8.380 nan 0.000 0.503 484 R N 1.727 122.231 120.500 0.006 0.000 2.088 484 R HA -0.038 4.303 4.340 0.002 0.000 0.232 484 R C 2.141 178.551 176.300 0.184 0.000 1.136 484 R CA 1.207 57.358 56.100 0.085 0.000 0.926 484 R CB -0.016 30.356 30.300 0.120 0.000 0.837 484 R HN 0.034 nan 8.270 nan 0.000 0.429 485 R N 0.382 120.970 120.500 0.146 0.000 2.073 485 R HA -0.069 4.272 4.340 0.002 0.000 0.234 485 R C -0.801 175.575 176.300 0.126 0.000 1.134 485 R CA 1.656 57.849 56.100 0.155 0.000 0.952 485 R CB -1.328 29.012 30.300 0.067 0.000 0.850 485 R HN 0.333 nan 8.270 nan 0.000 0.433 486 P HA -0.118 nan 4.420 nan 0.000 0.220 486 P C 1.729 179.040 177.300 0.017 0.000 1.148 486 P CA 0.945 64.062 63.100 0.028 0.000 0.803 486 P CB -0.393 31.303 31.700 -0.006 0.000 0.782 487 c N -1.269 117.324 118.600 -0.011 0.000 2.432 487 c HA -0.084 4.487 4.570 0.002 0.000 0.277 487 c C 2.597 176.610 174.090 -0.129 0.000 1.249 487 c CA 0.484 56.751 56.329 -0.104 0.000 1.725 487 c CB -2.180 40.214 42.510 -0.194 0.000 2.028 487 c HN 0.043 nan 8.230 nan 0.000 0.477 488 F N 1.213 121.134 119.950 -0.049 0.000 2.186 488 F HA -0.092 4.436 4.527 0.002 0.000 0.299 488 F C 2.777 178.554 175.800 -0.039 0.000 1.090 488 F CA 1.896 59.856 58.000 -0.067 0.000 1.307 488 F CB -0.380 38.560 39.000 -0.101 0.000 1.019 488 F HN 0.133 nan 8.300 nan 0.000 0.489 489 S N -0.310 115.488 115.700 0.164 0.000 2.423 489 S HA -0.124 4.347 4.470 0.002 0.000 0.231 489 S C 2.102 176.747 174.600 0.076 0.000 1.014 489 S CA 0.899 59.168 58.200 0.115 0.000 0.965 489 S CB -0.428 62.822 63.200 0.083 0.000 0.785 489 S HN 0.358 nan 8.310 nan 0.000 0.495 490 A N 0.925 123.768 122.820 0.039 0.000 2.208 490 A HA 0.250 4.572 4.320 0.002 0.000 0.209 490 A C 0.595 178.184 177.584 0.008 0.000 1.161 490 A CA 0.113 52.157 52.037 0.013 0.000 0.782 490 A CB -0.188 18.804 19.000 -0.014 0.000 0.816 490 A HN 0.272 nan 8.150 nan 0.000 0.477 491 L N 1.362 122.595 121.223 0.018 0.000 2.490 491 L HA 0.134 4.475 4.340 0.002 0.000 0.274 491 L C 0.349 177.239 176.870 0.035 0.000 1.201 491 L CA 0.828 55.677 54.840 0.014 0.000 0.869 491 L CB -0.170 41.910 42.059 0.035 0.000 1.123 491 L HN 0.339 nan 8.230 nan 0.000 0.484 492 E N 1.474 121.686 120.200 0.021 0.000 2.232 492 E HA 0.349 4.700 4.350 0.002 0.000 0.264 492 E C -0.648 175.968 176.600 0.026 0.000 0.973 492 E CA -1.006 55.408 56.400 0.024 0.000 0.849 492 E CB 2.039 31.748 29.700 0.015 0.000 1.198 492 E HN 0.182 nan 8.360 nan 0.000 0.407 493 V N 2.000 121.928 119.914 0.024 0.000 2.694 493 V HA -0.107 4.014 4.120 0.002 0.000 0.306 493 V C 0.618 176.729 176.094 0.027 0.000 1.054 493 V CA 0.365 62.678 62.300 0.021 0.000 1.161 493 V CB 0.308 32.141 31.823 0.018 0.000 0.916 493 V HN 0.512 nan 8.190 nan 0.000 0.490 494 D N 4.139 124.556 120.400 0.028 0.000 2.374 494 D HA 0.088 4.730 4.640 0.002 0.000 0.240 494 D C 0.914 177.267 176.300 0.089 0.000 1.229 494 D CA -0.009 54.024 54.000 0.054 0.000 0.895 494 D CB 0.817 41.649 40.800 0.052 0.000 1.046 494 D HN 0.673 nan 8.370 nan 0.000 0.498 495 E N 1.172 121.415 120.200 0.072 0.000 2.478 495 E HA -0.052 4.300 4.350 0.002 0.000 0.194 495 E C 1.448 178.095 176.600 0.078 0.000 1.045 495 E CA 0.381 56.824 56.400 0.071 0.000 0.868 495 E CB 0.408 30.134 29.700 0.043 0.000 0.885 495 E HN 0.527 nan 8.360 nan 0.000 0.505 496 T N -2.259 112.350 114.554 0.092 0.000 3.081 496 T HA -0.052 4.299 4.350 0.002 0.000 0.250 496 T C 0.549 175.308 174.700 0.099 0.000 1.100 496 T CA -0.440 61.705 62.100 0.075 0.000 1.038 496 T CB -0.359 68.547 68.868 0.063 0.000 0.962 496 T HN 0.112 nan 8.240 nan 0.000 0.516 497 Y N 2.820 123.132 120.300 0.020 0.000 2.650 497 Y HA 0.353 4.904 4.550 0.002 0.000 0.331 497 Y C -0.215 175.700 175.900 0.024 0.000 1.165 497 Y CA -0.707 57.409 58.100 0.026 0.000 1.473 497 Y CB 0.304 38.782 38.460 0.030 0.000 1.224 497 Y HN -0.042 nan 8.280 nan 0.000 0.533 498 V N 9.946 129.519 119.914 -0.569 0.000 2.455 498 V HA 0.146 4.267 4.120 0.002 0.000 0.273 498 V C -1.874 173.777 176.094 -0.738 0.000 1.045 498 V CA -1.835 60.188 62.300 -0.460 0.000 0.976 498 V CB 0.508 32.166 31.823 -0.274 0.000 0.993 498 V HN 0.761 nan 8.190 nan 0.000 0.475 499 P HA -0.023 nan 4.420 nan 0.000 0.261 499 P C -0.195 177.063 177.300 -0.071 0.000 1.173 499 P CA 0.158 63.169 63.100 -0.149 0.000 0.760 499 P CB 0.343 32.009 31.700 -0.057 0.000 0.783 500 K N 3.743 124.209 120.400 0.109 0.000 2.368 500 K HA 0.038 4.359 4.320 0.002 0.000 0.282 500 K C -0.040 176.741 176.600 0.302 0.000 1.035 500 K CA -0.150 56.246 56.287 0.181 0.000 0.973 500 K CB 0.315 32.975 32.500 0.267 0.000 0.957 500 K HN 0.420 nan 8.250 nan 0.000 0.474 501 E N 2.858 123.172 120.200 0.190 0.000 2.442 501 E HA -0.130 4.221 4.350 0.002 0.000 0.262 501 E C -0.349 176.342 176.600 0.153 0.000 1.004 501 E CA 0.097 56.622 56.400 0.208 0.000 0.928 501 E CB 0.304 30.073 29.700 0.115 0.000 0.937 501 E HN 0.397 nan 8.360 nan 0.000 0.446 502 F N 3.825 123.727 119.950 -0.079 0.000 2.578 502 F HA 0.006 4.535 4.527 0.002 0.000 0.381 502 F C 0.218 175.963 175.800 -0.092 0.000 1.069 502 F CA 0.043 57.809 58.000 -0.390 0.000 1.231 502 F CB 0.382 39.147 39.000 -0.392 0.000 1.086 502 F HN 0.273 nan 8.300 nan 0.000 0.564 503 N N 5.240 123.463 118.700 -0.794 0.000 2.483 503 N HA 0.313 5.054 4.740 0.002 0.000 0.267 503 N C 0.396 175.400 175.510 -0.843 0.000 0.998 503 N CA 0.235 52.933 53.050 -0.587 0.000 0.918 503 N CB 1.792 40.079 38.487 -0.335 0.000 1.215 503 N HN 0.845 nan 8.380 nan 0.000 0.500 504 A N 4.051 126.501 122.820 -0.616 0.000 1.892 504 A HA -0.182 4.139 4.320 0.002 0.000 0.218 504 A C 1.711 179.179 177.584 -0.193 0.000 1.188 504 A CA 1.361 53.234 52.037 -0.273 0.000 0.631 504 A CB -0.299 18.740 19.000 0.064 0.000 0.822 504 A HN 0.775 nan 8.150 nan 0.000 0.447 505 E N -0.280 119.804 120.200 -0.194 0.000 2.070 505 E HA -0.173 4.178 4.350 0.002 0.000 0.197 505 E C 2.058 178.466 176.600 -0.320 0.000 1.004 505 E CA 1.805 58.093 56.400 -0.188 0.000 0.805 505 E CB -1.306 28.305 29.700 -0.148 0.000 0.744 505 E HN 0.600 nan 8.360 nan 0.000 0.451 506 T N 0.619 114.911 114.554 -0.436 0.000 2.778 506 T HA -0.148 4.204 4.350 0.002 0.000 0.269 506 T C 0.905 175.044 174.700 -0.935 0.000 1.050 506 T CA 1.059 62.747 62.100 -0.686 0.000 1.137 506 T CB -0.256 68.101 68.868 -0.851 0.000 0.860 506 T HN 0.096 nan 8.240 nan 0.000 0.468 507 F N 1.220 120.942 119.950 -0.381 0.000 2.923 507 F HA 0.318 4.846 4.527 0.002 0.000 0.314 507 F C 0.381 175.974 175.800 -0.346 0.000 1.196 507 F CA -0.580 57.233 58.000 -0.312 0.000 1.320 507 F CB 0.313 39.299 39.000 -0.023 0.000 0.953 507 F HN -0.178 nan 8.300 nan 0.000 0.505 508 T N 1.036 115.302 114.554 -0.480 0.000 2.792 508 T HA 0.545 4.896 4.350 0.002 0.000 0.280 508 T C -0.647 173.658 174.700 -0.658 0.000 0.990 508 T CA -0.285 61.629 62.100 -0.310 0.000 0.960 508 T CB 0.982 69.741 68.868 -0.180 0.000 0.939 508 T HN -0.142 nan 8.240 nan 0.000 0.439 509 F N 1.809 121.756 119.950 -0.006 0.000 2.556 509 F HA 0.605 5.133 4.527 0.002 0.000 0.327 509 F C 0.758 176.369 175.800 -0.314 0.000 1.059 509 F CA -1.068 56.919 58.000 -0.021 0.000 0.953 509 F CB 1.411 40.709 39.000 0.496 0.000 1.227 509 F HN 0.461 nan 8.300 nan 0.000 0.478 510 H N -0.348 118.708 119.070 -0.024 0.000 2.894 510 H HA 0.470 5.028 4.556 0.003 0.000 0.368 510 H C 0.478 175.148 175.328 -1.096 0.000 1.181 510 H CA -0.614 55.191 56.048 -0.405 0.000 1.146 510 H CB 1.839 31.501 29.762 -0.165 0.000 1.839 510 H HN 0.668 nan 8.280 nan 0.000 0.557 511 A N 0.947 123.226 122.820 -0.902 0.000 2.084 511 A HA -0.214 4.107 4.320 0.002 0.000 0.221 511 A C 1.816 179.195 177.584 -0.343 0.000 1.161 511 A CA 1.901 53.499 52.037 -0.731 0.000 0.653 511 A CB -0.585 18.319 19.000 -0.160 0.000 0.802 511 A HN 0.804 nan 8.150 nan 0.000 0.457 512 D N 0.156 120.427 120.400 -0.214 0.000 2.182 512 D HA -0.200 4.441 4.640 0.002 0.000 0.201 512 D C 1.691 177.946 176.300 -0.074 0.000 0.986 512 D CA 1.067 55.010 54.000 -0.095 0.000 0.847 512 D CB -0.571 40.203 40.800 -0.042 0.000 0.942 512 D HN 0.353 nan 8.370 nan 0.000 0.467 513 I N 1.267 121.770 120.570 -0.111 0.000 2.399 513 I HA -0.236 3.936 4.170 0.002 0.000 0.254 513 I C 1.583 177.701 176.117 0.003 0.000 1.146 513 I CA 0.753 62.047 61.300 -0.010 0.000 1.412 513 I CB -0.574 37.457 38.000 0.050 0.000 1.076 513 I HN 0.166 nan 8.210 nan 0.000 0.432 514 c N -0.003 118.579 118.600 -0.029 0.000 2.468 514 c HA -0.029 4.542 4.570 0.002 0.000 0.277 514 c C 2.410 176.501 174.090 0.001 0.000 1.400 514 c CA 1.079 57.414 56.329 0.010 0.000 1.770 514 c CB -1.511 41.019 42.510 0.033 0.000 1.905 514 c HN 0.661 nan 8.230 nan 0.000 0.519 515 T N -2.490 112.059 114.554 -0.009 0.000 3.069 515 T HA 0.248 4.600 4.350 0.002 0.000 0.252 515 T C 0.475 175.175 174.700 0.001 0.000 1.053 515 T CA -0.001 62.096 62.100 -0.005 0.000 0.964 515 T CB 0.001 68.864 68.868 -0.009 0.000 1.005 515 T HN 0.137 nan 8.240 nan 0.000 0.532 516 L N 3.481 124.708 121.223 0.007 0.000 2.473 516 L HA 0.328 4.669 4.340 0.002 0.000 0.268 516 L C 1.297 178.174 176.870 0.011 0.000 1.215 516 L CA 0.186 55.035 54.840 0.015 0.000 0.823 516 L CB 0.552 42.629 42.059 0.029 0.000 1.099 516 L HN 0.502 nan 8.230 nan 0.000 0.483 517 S N 0.812 116.519 115.700 0.012 0.000 2.606 517 S HA 0.035 4.506 4.470 0.002 0.000 0.257 517 S C 1.042 175.642 174.600 0.001 0.000 1.327 517 S CA -0.491 57.713 58.200 0.006 0.000 0.984 517 S CB 0.934 64.140 63.200 0.010 0.000 0.941 517 S HN 0.557 nan 8.310 nan 0.000 0.576 518 E N 0.918 121.112 120.200 -0.010 0.000 2.058 518 E HA -0.160 4.191 4.350 0.002 0.000 0.194 518 E C 1.937 178.525 176.600 -0.021 0.000 0.997 518 E CA 1.450 57.833 56.400 -0.029 0.000 0.801 518 E CB -0.406 29.271 29.700 -0.037 0.000 0.746 518 E HN 0.796 nan 8.360 nan 0.000 0.450 519 K N 0.741 121.143 120.400 0.003 0.000 2.002 519 K HA -0.164 4.158 4.320 0.002 0.000 0.209 519 K C 2.035 178.659 176.600 0.040 0.000 1.048 519 K CA 1.624 57.927 56.287 0.026 0.000 0.930 519 K CB -0.076 32.442 32.500 0.031 0.000 0.714 519 K HN 0.029 nan 8.250 nan 0.000 0.438 520 E N 0.044 120.266 120.200 0.036 0.000 2.118 520 E HA -0.227 4.124 4.350 0.002 0.000 0.195 520 E C 2.208 178.845 176.600 0.062 0.000 0.992 520 E CA 1.111 57.539 56.400 0.046 0.000 0.804 520 E CB -0.016 29.706 29.700 0.037 0.000 0.741 520 E HN 0.269 nan 8.360 nan 0.000 0.458 521 R N 0.843 121.374 120.500 0.051 0.000 2.066 521 R HA -0.157 4.185 4.340 0.002 0.000 0.232 521 R C 2.213 178.574 176.300 0.101 0.000 1.131 521 R CA 1.453 57.597 56.100 0.073 0.000 0.955 521 R CB 0.049 30.371 30.300 0.036 0.000 0.851 521 R HN 0.180 nan 8.270 nan 0.000 0.432 522 Q N 0.138 119.974 119.800 0.060 0.000 2.061 522 Q HA -0.169 4.173 4.340 0.002 0.000 0.204 522 Q C 2.128 178.258 176.000 0.216 0.000 0.984 522 Q CA 1.392 57.279 55.803 0.140 0.000 0.846 522 Q CB -0.056 28.743 28.738 0.102 0.000 0.902 522 Q HN 0.365 nan 8.270 nan 0.000 0.421 523 I N 1.101 121.757 120.570 0.143 0.000 2.264 523 I HA -0.264 3.907 4.170 0.002 0.000 0.248 523 I C 2.280 178.465 176.117 0.112 0.000 1.111 523 I CA 1.494 62.864 61.300 0.117 0.000 1.382 523 I CB -0.859 37.191 38.000 0.082 0.000 1.060 523 I HN 0.225 nan 8.210 nan 0.000 0.418 524 K N 1.238 121.714 120.400 0.127 0.000 2.057 524 K HA -0.170 4.152 4.320 0.002 0.000 0.206 524 K C 2.133 178.842 176.600 0.180 0.000 1.050 524 K CA 1.326 57.699 56.287 0.143 0.000 0.935 524 K CB 0.112 32.720 32.500 0.180 0.000 0.715 524 K HN 0.207 nan 8.250 nan 0.000 0.439 525 K N 0.206 120.733 120.400 0.213 0.000 2.025 525 K HA -0.145 4.177 4.320 0.002 0.000 0.207 525 K C 2.291 178.946 176.600 0.092 0.000 1.049 525 K CA 1.605 57.995 56.287 0.172 0.000 0.933 525 K CB -0.034 32.639 32.500 0.287 0.000 0.714 525 K HN 0.227 nan 8.250 nan 0.000 0.438 526 Q N 0.031 119.907 119.800 0.127 0.000 2.167 526 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 526 Q C 1.970 177.989 176.000 0.032 0.000 0.970 526 Q CA 1.474 57.311 55.803 0.057 0.000 0.855 526 Q CB -0.023 28.757 28.738 0.069 0.000 0.911 526 Q HN 0.272 nan 8.270 nan 0.000 0.438 527 T N 0.695 115.274 114.554 0.042 0.000 2.777 527 T HA -0.141 4.210 4.350 0.002 0.000 0.266 527 T C 1.900 176.587 174.700 -0.022 0.000 1.040 527 T CA 1.238 63.342 62.100 0.006 0.000 1.141 527 T CB -0.239 68.629 68.868 -0.001 0.000 0.868 527 T HN 0.397 nan 8.240 nan 0.000 0.444 528 A N 1.175 123.996 122.820 0.001 0.000 1.930 528 A HA 0.027 4.348 4.320 0.002 0.000 0.217 528 A C 2.210 179.834 177.584 0.067 0.000 1.175 528 A CA 1.068 53.107 52.037 0.003 0.000 0.627 528 A CB -0.717 18.377 19.000 0.156 0.000 0.815 528 A HN 0.399 nan 8.150 nan 0.000 0.443 529 L N -0.021 121.215 121.223 0.022 0.000 2.046 529 L HA -0.104 4.238 4.340 0.002 0.000 0.208 529 L C 2.368 179.269 176.870 0.052 0.000 1.077 529 L CA 1.877 56.732 54.840 0.024 0.000 0.747 529 L CB -0.627 41.416 42.059 -0.026 0.000 0.896 529 L HN 0.150 nan 8.230 nan 0.000 0.432 530 V N -0.109 119.823 119.914 0.029 0.000 2.295 530 V HA -0.239 3.883 4.120 0.002 0.000 0.246 530 V C 2.646 178.783 176.094 0.072 0.000 1.049 530 V CA 1.843 64.161 62.300 0.030 0.000 1.024 530 V CB -0.695 31.134 31.823 0.010 0.000 0.648 530 V HN 0.456 nan 8.190 nan 0.000 0.447 531 E N -0.168 120.069 120.200 0.061 0.000 2.160 531 E HA -0.221 4.130 4.350 0.002 0.000 0.195 531 E C 2.079 178.916 176.600 0.395 0.000 0.991 531 E CA 1.115 57.575 56.400 0.100 0.000 0.810 531 E CB -0.427 29.150 29.700 -0.205 0.000 0.742 531 E HN 0.487 nan 8.360 nan 0.000 0.466 532 L N 0.581 122.066 121.223 0.438 0.000 2.017 532 L HA -0.136 4.205 4.340 0.002 0.000 0.208 532 L C 2.271 179.291 176.870 0.250 0.000 1.073 532 L CA 1.355 56.448 54.840 0.421 0.000 0.745 532 L CB -0.523 41.698 42.059 0.271 0.000 0.894 532 L HN -0.109 nan 8.230 nan 0.000 0.432 533 V N -0.307 119.704 119.914 0.160 0.000 2.427 533 V HA -0.263 3.858 4.120 0.002 0.000 0.248 533 V C 2.578 178.751 176.094 0.132 0.000 1.051 533 V CA 1.898 64.257 62.300 0.098 0.000 1.048 533 V CB -0.755 31.090 31.823 0.036 0.000 0.666 533 V HN 0.449 nan 8.190 nan 0.000 0.456 534 K N -0.610 119.895 120.400 0.175 0.000 2.148 534 K HA -0.189 4.133 4.320 0.002 0.000 0.204 534 K C 2.214 179.048 176.600 0.389 0.000 1.050 534 K CA 1.531 57.967 56.287 0.249 0.000 0.942 534 K CB -0.203 32.425 32.500 0.214 0.000 0.724 534 K HN 0.554 nan 8.250 nan 0.000 0.446 535 H N 0.485 119.707 119.070 0.253 0.000 2.482 535 H HA 0.109 4.667 4.556 0.003 0.000 0.286 535 H C -0.087 175.336 175.328 0.158 0.000 1.017 535 H CA 0.954 57.139 56.048 0.228 0.000 1.322 535 H CB 0.563 30.493 29.762 0.279 0.000 1.426 535 H HN -0.231 nan 8.280 nan 0.000 0.546 536 K N 1.253 121.656 120.400 0.005 0.000 2.954 536 K HA 0.178 4.499 4.320 0.002 0.000 0.171 536 K C -2.301 174.312 176.600 0.022 0.000 1.079 536 K CA -1.661 54.577 56.287 -0.081 0.000 0.908 536 K CB 1.520 33.963 32.500 -0.096 0.000 1.142 536 K HN 0.285 nan 8.250 nan 0.000 0.613 537 P HA -0.126 nan 4.420 nan 0.000 0.222 537 P C 0.458 177.787 177.300 0.048 0.000 1.147 537 P CA 0.958 64.116 63.100 0.096 0.000 0.790 537 P CB 0.435 32.270 31.700 0.225 0.000 0.780 538 K N -0.507 119.909 120.400 0.025 0.000 2.404 538 K HA 0.251 4.572 4.320 0.002 0.000 0.194 538 K C 0.928 177.526 176.600 -0.004 0.000 1.023 538 K CA -0.210 56.082 56.287 0.009 0.000 1.094 538 K CB 0.199 32.700 32.500 0.002 0.000 0.841 538 K HN 0.029 nan 8.250 nan 0.000 0.523 539 A N 2.660 125.475 122.820 -0.008 0.000 2.522 539 A HA 0.059 4.380 4.320 0.002 0.000 0.256 539 A C 0.651 178.230 177.584 -0.010 0.000 1.086 539 A CA -0.089 51.941 52.037 -0.013 0.000 0.763 539 A CB -0.239 18.753 19.000 -0.012 0.000 1.024 539 A HN 0.329 nan 8.150 nan 0.000 0.502 540 T N 0.881 115.428 114.554 -0.011 0.000 2.856 540 T HA 0.192 4.543 4.350 0.002 0.000 0.306 540 T C 1.331 176.021 174.700 -0.015 0.000 1.062 540 T CA 0.036 62.129 62.100 -0.012 0.000 1.083 540 T CB 0.732 69.593 68.868 -0.011 0.000 0.984 540 T HN 0.745 nan 8.240 nan 0.000 0.542 541 K N 1.276 121.664 120.400 -0.020 0.000 2.152 541 K HA -0.168 4.153 4.320 0.002 0.000 0.206 541 K C 1.415 178.005 176.600 -0.017 0.000 1.048 541 K CA 1.442 57.714 56.287 -0.025 0.000 0.933 541 K CB -0.509 31.971 32.500 -0.033 0.000 0.721 541 K HN 0.709 nan 8.250 nan 0.000 0.447 542 E N 1.541 121.734 120.200 -0.012 0.000 2.046 542 E HA -0.112 4.239 4.350 0.002 0.000 0.190 542 E C 2.270 178.868 176.600 -0.005 0.000 0.982 542 E CA 1.109 57.505 56.400 -0.007 0.000 0.800 542 E CB -0.203 29.493 29.700 -0.006 0.000 0.756 542 E HN 0.561 nan 8.360 nan 0.000 0.449 543 Q N 0.342 120.138 119.800 -0.007 0.000 2.119 543 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 543 Q C 2.480 178.479 176.000 -0.002 0.000 0.972 543 Q CA 0.791 56.591 55.803 -0.006 0.000 0.847 543 Q CB -0.099 28.633 28.738 -0.011 0.000 0.903 543 Q HN 0.237 nan 8.270 nan 0.000 0.433 544 L N 0.639 121.859 121.223 -0.004 0.000 2.046 544 L HA -0.202 4.140 4.340 0.002 0.000 0.208 544 L C 2.267 179.142 176.870 0.008 0.000 1.077 544 L CA 1.237 56.077 54.840 0.000 0.000 0.747 544 L CB -0.361 41.694 42.059 -0.008 0.000 0.896 544 L HN 0.155 nan 8.230 nan 0.000 0.432 545 K N 0.098 120.501 120.400 0.005 0.000 2.097 545 K HA -0.151 4.171 4.320 0.002 0.000 0.206 545 K C 2.235 178.852 176.600 0.028 0.000 1.049 545 K CA 1.317 57.613 56.287 0.014 0.000 0.933 545 K CB -0.239 32.265 32.500 0.007 0.000 0.717 545 K HN 0.291 nan 8.250 nan 0.000 0.442 546 A N 1.017 123.849 122.820 0.020 0.000 1.902 546 A HA -0.118 4.204 4.320 0.002 0.000 0.217 546 A C 2.360 179.966 177.584 0.036 0.000 1.181 546 A CA 1.381 53.431 52.037 0.023 0.000 0.623 546 A CB -0.579 18.428 19.000 0.011 0.000 0.818 546 A HN 0.072 nan 8.150 nan 0.000 0.443 547 V N -0.211 119.724 119.914 0.035 0.000 2.427 547 V HA -0.274 3.847 4.120 0.002 0.000 0.248 547 V C 2.597 178.751 176.094 0.099 0.000 1.051 547 V CA 2.113 64.442 62.300 0.050 0.000 1.048 547 V CB -0.694 31.146 31.823 0.028 0.000 0.666 547 V HN 0.566 nan 8.190 nan 0.000 0.456 548 M N -0.485 119.167 119.600 0.087 0.000 2.175 548 M HA -0.163 4.318 4.480 0.002 0.000 0.264 548 M C 1.908 178.321 176.300 0.189 0.000 1.063 548 M CA 1.688 57.068 55.300 0.132 0.000 1.119 548 M CB -0.505 32.141 32.600 0.077 0.000 1.377 548 M HN 0.306 nan 8.290 nan 0.000 0.415 549 D N 0.439 120.910 120.400 0.118 0.000 2.149 549 D HA -0.132 4.509 4.640 0.002 0.000 0.201 549 D C 1.547 177.905 176.300 0.097 0.000 0.972 549 D CA 1.161 55.220 54.000 0.097 0.000 0.835 549 D CB -0.328 40.506 40.800 0.057 0.000 0.966 549 D HN 0.300 nan 8.370 nan 0.000 0.476 550 D N 0.072 120.530 120.400 0.097 0.000 2.117 550 D HA -0.137 4.504 4.640 0.002 0.000 0.197 550 D C 1.841 178.215 176.300 0.123 0.000 0.987 550 D CA 0.404 54.452 54.000 0.079 0.000 0.829 550 D CB -0.476 40.355 40.800 0.052 0.000 0.961 550 D HN 0.192 nan 8.370 nan 0.000 0.460 551 F N 1.706 121.674 119.950 0.030 0.000 2.102 551 F HA -0.156 4.372 4.527 0.003 0.000 0.298 551 F C 2.189 178.052 175.800 0.106 0.000 1.105 551 F CA 1.667 59.705 58.000 0.063 0.000 1.239 551 F CB -0.278 38.721 39.000 -0.001 0.000 0.991 551 F HN -0.061 nan 8.300 nan 0.000 0.474 552 A N 0.607 123.501 122.820 0.124 0.000 1.883 552 A HA -0.131 4.191 4.320 0.002 0.000 0.217 552 A C 2.407 179.926 177.584 -0.109 0.000 1.186 552 A CA 2.071 54.112 52.037 0.007 0.000 0.624 552 A CB -1.642 17.428 19.000 0.116 0.000 0.822 552 A HN 0.550 nan 8.150 nan 0.000 0.444 553 A N -1.329 121.464 122.820 -0.045 0.000 1.969 553 A HA 0.054 4.376 4.320 0.002 0.000 0.218 553 A C 1.993 179.510 177.584 -0.112 0.000 1.169 553 A CA 1.495 53.495 52.037 -0.061 0.000 0.635 553 A CB -0.664 18.328 19.000 -0.014 0.000 0.810 553 A HN 0.757 nan 8.150 nan 0.000 0.445 554 F N 1.586 121.362 119.950 -0.290 0.000 2.075 554 F HA -0.208 4.321 4.527 0.002 0.000 0.297 554 F C 2.278 177.767 175.800 -0.518 0.000 1.113 554 F CA 2.383 60.156 58.000 -0.379 0.000 1.218 554 F CB -0.702 38.059 39.000 -0.399 0.000 0.984 554 F HN 0.127 nan 8.300 nan 0.000 0.472 555 V N -1.165 118.175 119.914 -0.957 0.000 2.307 555 V HA -0.170 3.951 4.120 0.002 0.000 0.245 555 V C 2.357 178.142 176.094 -0.515 0.000 1.045 555 V CA 2.105 63.855 62.300 -0.917 0.000 1.024 555 V CB -1.139 30.297 31.823 -0.644 0.000 0.651 555 V HN 0.476 nan 8.190 nan 0.000 0.449 556 E N 1.603 121.597 120.200 -0.343 0.000 2.028 556 E HA -0.231 4.120 4.350 0.002 0.000 0.191 556 E C 1.910 178.384 176.600 -0.209 0.000 0.988 556 E CA 1.544 57.821 56.400 -0.205 0.000 0.799 556 E CB -0.176 29.444 29.700 -0.134 0.000 0.755 556 E HN 0.700 nan 8.360 nan 0.000 0.447 557 K N -0.152 120.112 120.400 -0.226 0.000 2.968 557 K HA 0.013 4.335 4.320 0.002 0.000 0.249 557 K C 0.637 177.081 176.600 -0.261 0.000 1.062 557 K CA 0.184 56.360 56.287 -0.185 0.000 1.215 557 K CB -0.500 31.924 32.500 -0.127 0.000 1.097 557 K HN 0.151 nan 8.250 nan 0.000 0.462 558 c N -1.982 116.407 118.600 -0.351 0.000 5.104 558 c HA 0.159 4.730 4.570 0.002 0.000 0.453 558 c C 2.013 175.930 174.090 -0.289 0.000 1.444 558 c CA -0.360 55.701 56.329 -0.445 0.000 2.266 558 c CB -0.401 41.556 42.510 -0.921 0.000 3.033 558 c HN 0.646 nan 8.230 nan 0.000 0.539 559 c N 1.423 119.907 118.600 -0.193 0.000 2.475 559 c HA 0.181 4.752 4.570 0.002 0.000 0.279 559 c C 0.995 175.082 174.090 -0.005 0.000 1.322 559 c CA 1.085 57.425 56.329 0.020 0.000 1.734 559 c CB -1.015 41.511 42.510 0.025 0.000 2.005 559 c HN 0.558 nan 8.230 nan 0.000 0.495 560 K N 1.171 121.540 120.400 -0.052 0.000 2.459 560 K HA 0.562 4.884 4.320 0.002 0.000 0.218 560 K C -0.605 175.967 176.600 -0.047 0.000 1.067 560 K CA 0.370 56.634 56.287 -0.038 0.000 1.045 560 K CB 0.746 33.222 32.500 -0.040 0.000 1.623 560 K HN 0.236 nan 8.250 nan 0.000 0.509 561 A N 2.276 125.075 122.820 -0.036 0.000 2.771 561 A HA 0.439 4.761 4.320 0.002 0.000 0.301 561 A C -1.024 176.550 177.584 -0.016 0.000 1.194 561 A CA -0.880 51.135 52.037 -0.037 0.000 0.837 561 A CB -0.009 18.953 19.000 -0.064 0.000 1.438 561 A HN 0.477 nan 8.150 nan 0.000 0.436 562 D N 0.262 120.657 120.400 -0.008 0.000 4.413 562 D HA -0.196 4.445 4.640 0.002 0.000 0.301 562 D C -0.027 176.281 176.300 0.012 0.000 2.385 562 D CA 1.896 55.897 54.000 0.002 0.000 1.073 562 D CB 0.167 40.968 40.800 0.001 0.000 1.107 562 D HN 0.700 nan 8.370 nan 0.000 1.283 563 D N 1.118 121.527 120.400 0.016 0.000 2.385 563 D HA 0.103 4.745 4.640 0.002 0.000 0.260 563 D C -0.614 175.708 176.300 0.036 0.000 1.326 563 D CA 0.557 54.572 54.000 0.025 0.000 1.023 563 D CB -0.447 40.365 40.800 0.021 0.000 1.083 563 D HN 0.153 nan 8.370 nan 0.000 0.517 564 K N 2.985 123.416 120.400 0.052 0.000 2.640 564 K HA 0.149 4.471 4.320 0.002 0.000 0.245 564 K C 0.220 176.904 176.600 0.141 0.000 0.962 564 K CA -0.425 55.907 56.287 0.076 0.000 0.896 564 K CB 1.521 34.047 32.500 0.045 0.000 1.147 564 K HN 0.362 nan 8.250 nan 0.000 0.445 565 E N 0.664 120.952 120.200 0.147 0.000 2.583 565 E HA -0.009 4.342 4.350 0.002 0.000 0.213 565 E C 0.507 177.248 176.600 0.235 0.000 0.989 565 E CA 0.047 56.563 56.400 0.192 0.000 0.991 565 E CB 0.533 30.292 29.700 0.099 0.000 1.040 565 E HN 0.476 nan 8.360 nan 0.000 0.481 566 T N -1.871 112.799 114.554 0.195 0.000 2.990 566 T HA 0.016 4.368 4.350 0.002 0.000 0.249 566 T C 2.004 176.816 174.700 0.186 0.000 1.039 566 T CA 0.422 62.631 62.100 0.182 0.000 1.036 566 T CB -0.518 68.419 68.868 0.116 0.000 0.994 566 T HN 0.414 nan 8.240 nan 0.000 0.489 567 c N 0.030 118.711 118.600 0.135 0.000 2.511 567 c HA 0.401 4.973 4.570 0.002 0.000 0.277 567 c C 1.761 175.859 174.090 0.013 0.000 1.451 567 c CA -0.619 55.730 56.329 0.034 0.000 1.735 567 c CB -2.608 39.844 42.510 -0.096 0.000 1.704 567 c HN 0.394 nan 8.230 nan 0.000 0.571 568 F N 0.854 120.916 119.950 0.186 0.000 2.559 568 F HA 0.338 4.866 4.527 0.002 0.000 0.286 568 F C 2.596 178.636 175.800 0.400 0.000 1.108 568 F CA 0.884 59.086 58.000 0.337 0.000 1.436 568 F CB -0.248 38.889 39.000 0.229 0.000 1.130 568 F HN 0.192 nan 8.300 nan 0.000 0.584 569 A N 0.684 123.768 122.820 0.441 0.000 1.843 569 A HA -0.132 4.189 4.320 0.002 0.000 0.213 569 A C 2.080 179.799 177.584 0.225 0.000 1.202 569 A CA 1.639 53.863 52.037 0.312 0.000 0.607 569 A CB -0.817 18.334 19.000 0.250 0.000 0.847 569 A HN 0.457 nan 8.150 nan 0.000 0.445 570 E N -0.923 119.388 120.200 0.185 0.000 2.076 570 E HA -0.135 4.217 4.350 0.002 0.000 0.190 570 E C 1.512 178.181 176.600 0.114 0.000 0.979 570 E CA 1.000 57.475 56.400 0.126 0.000 0.807 570 E CB -0.383 29.374 29.700 0.096 0.000 0.761 570 E HN 0.437 nan 8.360 nan 0.000 0.454 571 E N 0.863 121.159 120.200 0.160 0.000 2.208 571 E HA -0.059 4.292 4.350 0.002 0.000 0.193 571 E C 2.101 178.720 176.600 0.033 0.000 0.988 571 E CA 1.013 57.507 56.400 0.156 0.000 0.828 571 E CB -0.050 29.800 29.700 0.250 0.000 0.763 571 E HN 0.503 nan 8.360 nan 0.000 0.478 572 G N 1.099 109.954 108.800 0.092 0.000 2.421 572 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 572 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 572 G C 1.633 176.484 174.900 -0.081 0.000 1.143 572 G CA 0.526 45.487 45.100 -0.231 0.000 0.784 572 G HN 0.197 nan 8.290 nan 0.000 0.541 573 K N 1.192 121.611 120.400 0.032 0.000 2.097 573 K HA -0.100 4.221 4.320 0.002 0.000 0.206 573 K C 2.541 179.138 176.600 -0.005 0.000 1.049 573 K CA 1.558 57.870 56.287 0.043 0.000 0.933 573 K CB -0.121 32.417 32.500 0.064 0.000 0.717 573 K HN 0.429 nan 8.250 nan 0.000 0.442 574 K N 0.408 120.791 120.400 -0.028 0.000 2.103 574 K HA -0.133 4.189 4.320 0.002 0.000 0.204 574 K C 2.152 178.708 176.600 -0.074 0.000 1.052 574 K CA 1.005 57.268 56.287 -0.039 0.000 0.945 574 K CB -0.329 32.157 32.500 -0.024 0.000 0.722 574 K HN 0.078 nan 8.250 nan 0.000 0.443 575 L N 2.107 123.241 121.223 -0.148 0.000 1.994 575 L HA -0.134 4.207 4.340 0.002 0.000 0.208 575 L C 2.234 179.049 176.870 -0.092 0.000 1.071 575 L CA 1.390 56.123 54.840 -0.178 0.000 0.745 575 L CB -0.401 41.397 42.059 -0.436 0.000 0.892 575 L HN 0.029 nan 8.230 nan 0.000 0.431 576 V N 0.275 120.156 119.914 -0.055 0.000 2.332 576 V HA -0.314 3.807 4.120 0.002 0.000 0.248 576 V C 2.814 178.875 176.094 -0.055 0.000 1.055 576 V CA 1.710 64.013 62.300 0.006 0.000 1.038 576 V CB -1.398 30.501 31.823 0.126 0.000 0.651 576 V HN 0.648 nan 8.190 nan 0.000 0.450 577 A N -0.071 122.714 122.820 -0.057 0.000 1.877 577 A HA -0.112 4.210 4.320 0.002 0.000 0.216 577 A C 2.414 179.953 177.584 -0.075 0.000 1.186 577 A CA 2.122 54.111 52.037 -0.079 0.000 0.620 577 A CB -0.800 18.168 19.000 -0.054 0.000 0.822 577 A HN 0.575 nan 8.150 nan 0.000 0.443 578 A N -0.688 122.097 122.820 -0.058 0.000 1.930 578 A HA -0.014 4.307 4.320 0.002 0.000 0.217 578 A C 2.416 179.970 177.584 -0.050 0.000 1.175 578 A CA 1.941 53.949 52.037 -0.049 0.000 0.627 578 A CB -0.726 18.251 19.000 -0.039 0.000 0.815 578 A HN 0.451 nan 8.150 nan 0.000 0.443 579 S N -0.075 115.593 115.700 -0.053 0.000 2.368 579 S HA -0.192 4.279 4.470 0.002 0.000 0.224 579 S C 2.045 176.605 174.600 -0.066 0.000 1.029 579 S CA 1.487 59.657 58.200 -0.050 0.000 0.988 579 S CB -0.351 62.821 63.200 -0.047 0.000 0.838 579 S HN 0.714 nan 8.310 nan 0.000 0.462 580 Q N 0.780 120.523 119.800 -0.095 0.000 2.170 580 Q HA -0.048 4.294 4.340 0.002 0.000 0.203 580 Q C 2.397 178.344 176.000 -0.089 0.000 0.976 580 Q CA 1.317 57.053 55.803 -0.112 0.000 0.858 580 Q CB -0.331 28.285 28.738 -0.203 0.000 0.907 580 Q HN 0.608 nan 8.270 nan 0.000 0.433 581 A N 1.114 123.888 122.820 -0.076 0.000 1.855 581 A HA 0.008 4.329 4.320 0.002 0.000 0.213 581 A C 2.338 179.893 177.584 -0.048 0.000 1.195 581 A CA 1.240 53.242 52.037 -0.060 0.000 0.610 581 A CB -0.851 18.119 19.000 -0.051 0.000 0.837 581 A HN 0.362 nan 8.150 nan 0.000 0.444 582 A N -0.143 122.652 122.820 -0.043 0.000 1.917 582 A HA -0.064 4.258 4.320 0.002 0.000 0.219 582 A C 1.822 179.384 177.584 -0.036 0.000 1.182 582 A CA 1.569 53.587 52.037 -0.033 0.000 0.633 582 A CB -0.631 18.353 19.000 -0.026 0.000 0.819 582 A HN 0.475 nan 8.150 nan 0.000 0.448 583 L N -0.384 120.812 121.223 -0.045 0.000 2.653 583 L HA 0.224 4.565 4.340 0.002 0.000 0.232 583 L C 1.270 178.101 176.870 -0.065 0.000 1.169 583 L CA -0.233 54.576 54.840 -0.052 0.000 0.951 583 L CB -0.574 41.451 42.059 -0.057 0.000 1.181 583 L HN 0.394 nan 8.230 nan 0.000 0.460 584 G N 0.000 108.765 108.800 -0.058 0.000 5.446 584 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 584 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 584 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925