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 3i2e_1_B DATA FIRST_RESID 8 DATA SEQUENCE AAFGRATHAV VRALPESLGQ HALRSAKGEE VDVARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVELPA DESLPDCVFV EDVAVVCEET ALITRPGAPS RRKEVDMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VADGLHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD IAANCIYLNI PNKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSMSELEK VDGLLTCCSV LINKK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.649 177.584 0.108 0.000 1.274 8 A CA 0.000 52.084 52.037 0.079 0.000 0.836 8 A CB 0.000 19.047 19.000 0.078 0.000 0.831 9 A N -0.019 122.859 122.820 0.096 0.000 2.366 9 A HA 0.563 4.880 4.320 -0.005 0.000 0.249 9 A C 0.034 177.736 177.584 0.197 0.000 1.084 9 A CA -0.183 51.941 52.037 0.144 0.000 0.794 9 A CB -0.157 18.910 19.000 0.112 0.000 1.034 9 A HN 1.318 nan 8.150 nan 0.000 0.491 10 F N 1.379 121.412 119.950 0.139 0.000 2.572 10 F HA 0.407 4.931 4.527 -0.005 0.000 0.370 10 F C 1.406 177.368 175.800 0.271 0.000 1.103 10 F CA 1.221 59.324 58.000 0.171 0.000 1.286 10 F CB 0.296 39.369 39.000 0.123 0.000 1.105 10 F HN 1.230 nan 8.300 nan 0.000 0.583 11 G N 3.657 112.037 108.800 -0.699 0.000 2.199 11 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.254 11 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.254 11 G C 0.317 175.043 174.900 -0.289 0.000 0.982 11 G CA 0.114 44.911 45.100 -0.504 0.000 0.632 11 G HN 0.865 nan 8.290 nan 0.000 0.529 12 R N 1.312 121.721 120.500 -0.152 0.000 2.442 12 R HA 0.686 5.023 4.340 -0.005 0.000 0.291 12 R C 0.174 176.423 176.300 -0.085 0.000 1.069 12 R CA 0.815 56.854 56.100 -0.101 0.000 1.022 12 R CB 0.370 30.650 30.300 -0.033 0.000 0.976 12 R HN 1.258 nan 8.270 nan 0.000 0.443 13 A N 2.352 125.122 122.820 -0.083 0.000 2.572 13 A HA 0.482 4.798 4.320 -0.005 0.000 0.295 13 A C 0.180 177.747 177.584 -0.028 0.000 1.072 13 A CA -0.083 51.927 52.037 -0.045 0.000 0.691 13 A CB 1.605 20.565 19.000 -0.067 0.000 1.291 13 A HN 0.870 nan 8.150 nan 0.000 0.404 14 T N -2.078 112.501 114.554 0.040 0.000 2.964 14 T HA 0.373 4.720 4.350 -0.005 0.000 0.249 14 T C 0.377 175.002 174.700 -0.124 0.000 1.000 14 T CA 0.711 62.816 62.100 0.008 0.000 0.992 14 T CB -0.237 68.714 68.868 0.139 0.000 1.087 14 T HN 0.684 nan 8.240 nan 0.000 0.489 15 H N 0.664 119.714 119.070 -0.034 0.000 2.894 15 H HA 0.851 5.404 4.556 -0.005 0.000 0.368 15 H C -0.919 174.393 175.328 -0.028 0.000 1.181 15 H CA -0.551 55.482 56.048 -0.026 0.000 1.146 15 H CB 1.990 31.744 29.762 -0.012 0.000 1.839 15 H HN 0.436 nan 8.280 nan 0.000 0.557 16 A N 1.327 124.207 122.820 0.099 0.000 2.408 16 A HA 0.572 4.889 4.320 -0.005 0.000 0.295 16 A C -1.390 176.238 177.584 0.074 0.000 1.040 16 A CA -0.599 51.471 52.037 0.055 0.000 0.707 16 A CB 0.948 19.944 19.000 -0.005 0.000 1.235 16 A HN 0.415 nan 8.150 nan 0.000 0.418 17 V N 3.539 123.500 119.914 0.079 0.000 2.370 17 V HA 0.603 4.720 4.120 -0.005 0.000 0.279 17 V C 0.369 176.521 176.094 0.097 0.000 1.029 17 V CA -0.171 62.177 62.300 0.079 0.000 0.870 17 V CB 0.969 32.832 31.823 0.066 0.000 0.984 17 V HN 1.143 nan 8.190 nan 0.000 0.451 18 V N 3.081 123.057 119.914 0.104 0.000 3.164 18 V HA 0.842 4.958 4.120 -0.005 0.000 0.313 18 V C -0.646 175.518 176.094 0.117 0.000 1.188 18 V CA -1.189 61.198 62.300 0.145 0.000 1.058 18 V CB 2.308 34.244 31.823 0.188 0.000 1.110 18 V HN 0.843 nan 8.190 nan 0.000 0.453 19 R N 0.546 121.122 120.500 0.126 0.000 2.548 19 R HA 0.743 5.080 4.340 -0.005 0.000 0.280 19 R C -0.390 175.857 176.300 -0.088 0.000 1.061 19 R CA 0.038 56.152 56.100 0.023 0.000 0.915 19 R CB 1.899 32.185 30.300 -0.023 0.000 1.210 19 R HN 1.501 nan 8.270 nan 0.000 0.442 20 A N 3.855 126.610 122.820 -0.109 0.000 2.498 20 A HA 0.269 4.586 4.320 -0.005 0.000 0.239 20 A C -0.129 177.253 177.584 -0.336 0.000 1.068 20 A CA -0.239 51.648 52.037 -0.251 0.000 0.766 20 A CB -0.108 18.822 19.000 -0.117 0.000 1.003 20 A HN 0.599 nan 8.150 nan 0.000 0.497 21 L N 1.999 122.948 121.223 -0.457 0.000 2.326 21 L HA 0.723 5.060 4.340 -0.005 0.000 0.278 21 L C -2.236 174.507 176.870 -0.212 0.000 1.092 21 L CA -1.692 52.931 54.840 -0.361 0.000 0.810 21 L CB 0.231 42.048 42.059 -0.403 0.000 1.153 21 L HN 0.431 nan 8.230 nan 0.000 0.439 22 P HA 0.214 nan 4.420 nan 0.000 0.279 22 P C -0.222 177.038 177.300 -0.067 0.000 1.252 22 P CA -0.356 62.686 63.100 -0.097 0.000 0.811 22 P CB 1.162 32.814 31.700 -0.080 0.000 1.035 23 E N 0.596 120.773 120.200 -0.039 0.000 2.153 23 E HA -0.115 4.232 4.350 -0.005 0.000 0.194 23 E C 1.809 178.425 176.600 0.027 0.000 0.988 23 E CA 1.575 57.968 56.400 -0.012 0.000 0.811 23 E CB -0.515 29.182 29.700 -0.005 0.000 0.746 23 E HN 0.560 nan 8.360 nan 0.000 0.466 24 S N 0.802 116.527 115.700 0.042 0.000 2.469 24 S HA -0.110 4.357 4.470 -0.005 0.000 0.238 24 S C 2.072 176.775 174.600 0.172 0.000 0.998 24 S CA 0.582 58.876 58.200 0.156 0.000 0.957 24 S CB -0.484 62.739 63.200 0.037 0.000 0.764 24 S HN 0.271 nan 8.310 nan 0.000 0.514 25 L N 1.975 123.229 121.223 0.052 0.000 2.013 25 L HA -0.023 4.313 4.340 -0.005 0.000 0.212 25 L C 2.558 179.449 176.870 0.035 0.000 1.073 25 L CA 1.816 56.673 54.840 0.029 0.000 0.753 25 L CB -1.292 40.739 42.059 -0.047 0.000 0.890 25 L HN 0.426 nan 8.230 nan 0.000 0.432 26 G N -1.027 107.783 108.800 0.017 0.000 2.574 26 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.220 26 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.220 26 G C 1.402 176.273 174.900 -0.048 0.000 1.173 26 G CA 1.085 46.182 45.100 -0.006 0.000 0.772 26 G HN 0.503 nan 8.290 nan 0.000 0.585 27 Q N -1.040 118.685 119.800 -0.125 0.000 2.396 27 Q HA 0.093 4.430 4.340 -0.005 0.000 0.220 27 Q C 1.953 177.691 176.000 -0.437 0.000 0.900 27 Q CA 0.465 56.077 55.803 -0.318 0.000 0.925 27 Q CB 0.259 28.700 28.738 -0.496 0.000 1.065 27 Q HN 0.686 nan 8.270 nan 0.000 0.535 28 H N -0.203 118.874 119.070 0.012 0.000 2.654 28 H HA 0.363 4.916 4.556 -0.005 0.000 0.264 28 H C 0.560 175.904 175.328 0.028 0.000 0.954 28 H CA 0.281 56.338 56.048 0.015 0.000 1.199 28 H CB 0.624 30.390 29.762 0.007 0.000 1.446 28 H HN 0.048 nan 8.280 nan 0.000 0.516 29 A N 2.049 124.938 122.820 0.116 0.000 2.483 29 A HA 0.251 4.567 4.320 -0.005 0.000 0.238 29 A C 0.534 178.179 177.584 0.101 0.000 1.070 29 A CA -0.313 51.795 52.037 0.119 0.000 0.770 29 A CB 0.027 19.110 19.000 0.140 0.000 1.008 29 A HN 0.258 nan 8.150 nan 0.000 0.497 30 L N 2.082 123.371 121.223 0.109 0.000 2.439 30 L HA 0.412 4.749 4.340 -0.005 0.000 0.269 30 L C 0.879 177.790 176.870 0.068 0.000 1.179 30 L CA 0.129 55.018 54.840 0.081 0.000 0.828 30 L CB 0.262 42.369 42.059 0.081 0.000 1.106 30 L HN 0.905 nan 8.230 nan 0.000 0.467 31 R N 0.196 120.724 120.500 0.046 0.000 2.522 31 R HA 0.262 4.599 4.340 -0.005 0.000 0.283 31 R C 0.215 176.532 176.300 0.028 0.000 1.074 31 R CA -0.399 55.720 56.100 0.032 0.000 0.925 31 R CB 1.332 31.650 30.300 0.031 0.000 1.205 31 R HN 0.631 nan 8.270 nan 0.000 0.436 32 S N 1.334 117.050 115.700 0.026 0.000 2.469 32 S HA 0.011 4.478 4.470 -0.005 0.000 0.238 32 S C 0.785 175.400 174.600 0.026 0.000 0.998 32 S CA 0.697 58.915 58.200 0.030 0.000 0.957 32 S CB -0.035 63.187 63.200 0.037 0.000 0.764 32 S HN 0.832 nan 8.310 nan 0.000 0.514 33 A N -0.086 122.748 122.820 0.023 0.000 2.520 33 A HA 0.738 5.055 4.320 -0.005 0.000 0.298 33 A C -0.320 177.274 177.584 0.018 0.000 1.051 33 A CA -0.526 51.524 52.037 0.021 0.000 0.690 33 A CB 0.813 19.828 19.000 0.024 0.000 1.281 33 A HN 0.595 nan 8.150 nan 0.000 0.402 34 K N 0.183 120.592 120.400 0.015 0.000 2.355 34 K HA 0.674 4.991 4.320 -0.005 0.000 0.270 34 K C 0.665 177.272 176.600 0.012 0.000 1.003 34 K CA 0.434 56.727 56.287 0.011 0.000 0.957 34 K CB 0.658 33.163 32.500 0.008 0.000 0.939 34 K HN 2.499 nan 8.250 nan 0.000 0.482 35 G N -0.083 108.723 108.800 0.009 0.000 2.588 35 G HA2 0.443 4.400 3.960 -0.005 0.000 0.281 35 G HA3 0.443 4.400 3.960 -0.005 0.000 0.281 35 G C -1.202 173.702 174.900 0.006 0.000 1.223 35 G CA -0.521 44.585 45.100 0.010 0.000 0.871 35 G HN 0.710 nan 8.290 nan 0.000 0.492 36 E N 0.544 120.748 120.200 0.007 0.000 2.392 36 E HA 0.313 4.660 4.350 -0.005 0.000 0.259 36 E C 0.058 176.660 176.600 0.002 0.000 1.108 36 E CA -0.271 56.132 56.400 0.004 0.000 0.916 36 E CB 1.313 31.015 29.700 0.004 0.000 0.989 36 E HN 0.540 nan 8.360 nan 0.000 0.432 37 E N 1.269 121.468 120.200 -0.002 0.000 2.392 37 E HA 0.046 4.393 4.350 -0.005 0.000 0.264 37 E C -0.878 175.722 176.600 -0.001 0.000 1.024 37 E CA -0.427 55.970 56.400 -0.005 0.000 0.903 37 E CB 0.739 30.434 29.700 -0.008 0.000 0.963 37 E HN 0.156 nan 8.360 nan 0.000 0.432 38 V N 4.311 124.225 119.914 -0.001 0.000 2.530 38 V HA 0.009 4.126 4.120 -0.005 0.000 0.282 38 V C 0.281 176.377 176.094 0.003 0.000 1.048 38 V CA -0.223 62.081 62.300 0.006 0.000 0.997 38 V CB 1.338 33.168 31.823 0.012 0.000 0.987 38 V HN 0.713 nan 8.190 nan 0.000 0.477 39 D N 4.184 124.587 120.400 0.006 0.000 2.441 39 D HA 0.174 4.811 4.640 -0.005 0.000 0.221 39 D C 0.897 177.199 176.300 0.003 0.000 1.156 39 D CA -0.154 53.849 54.000 0.003 0.000 0.896 39 D CB 1.632 42.434 40.800 0.004 0.000 1.028 39 D HN 0.256 nan 8.370 nan 0.000 0.509 40 V N 4.192 124.105 119.914 -0.001 0.000 2.343 40 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 40 V C 2.537 178.628 176.094 -0.006 0.000 1.051 40 V CA 2.081 64.377 62.300 -0.006 0.000 1.036 40 V CB -0.735 31.082 31.823 -0.009 0.000 0.654 40 V HN 0.652 nan 8.190 nan 0.000 0.451 41 A N 0.426 123.245 122.820 -0.002 0.000 1.877 41 A HA -0.270 4.046 4.320 -0.005 0.000 0.216 41 A C 2.332 179.921 177.584 0.007 0.000 1.186 41 A CA 2.250 54.288 52.037 0.001 0.000 0.620 41 A CB -0.539 18.462 19.000 0.002 0.000 0.822 41 A HN 0.461 nan 8.150 nan 0.000 0.443 42 R N 0.064 120.569 120.500 0.009 0.000 2.081 42 R HA -0.006 4.331 4.340 -0.005 0.000 0.235 42 R C 2.151 178.464 176.300 0.022 0.000 1.131 42 R CA 1.864 57.972 56.100 0.014 0.000 0.960 42 R CB -0.824 29.483 30.300 0.012 0.000 0.856 42 R HN 0.400 nan 8.270 nan 0.000 0.436 43 A N 0.227 123.058 122.820 0.018 0.000 1.902 43 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 43 A C 2.072 179.676 177.584 0.033 0.000 1.181 43 A CA 1.774 53.825 52.037 0.024 0.000 0.623 43 A CB -0.648 18.357 19.000 0.009 0.000 0.818 43 A HN 0.488 nan 8.150 nan 0.000 0.443 44 E N 0.055 120.264 120.200 0.015 0.000 2.085 44 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 44 E C 2.124 178.763 176.600 0.064 0.000 0.994 44 E CA 1.780 58.193 56.400 0.021 0.000 0.801 44 E CB -0.208 29.491 29.700 -0.001 0.000 0.743 44 E HN 0.416 nan 8.360 nan 0.000 0.453 45 R N 0.435 120.963 120.500 0.046 0.000 2.092 45 R HA -0.037 4.300 4.340 -0.005 0.000 0.231 45 R C 2.233 178.569 176.300 0.060 0.000 1.119 45 R CA 1.982 58.110 56.100 0.047 0.000 0.970 45 R CB -0.361 29.956 30.300 0.029 0.000 0.864 45 R HN 0.361 nan 8.270 nan 0.000 0.440 46 Q N -1.124 118.714 119.800 0.063 0.000 2.119 46 Q HA -0.185 4.152 4.340 -0.005 0.000 0.201 46 Q C 1.910 177.964 176.000 0.091 0.000 0.972 46 Q CA 1.439 57.282 55.803 0.067 0.000 0.847 46 Q CB -0.357 28.414 28.738 0.056 0.000 0.903 46 Q HN 0.554 nan 8.270 nan 0.000 0.433 47 H N 1.231 120.305 119.070 0.006 0.000 2.389 47 H HA -0.080 4.473 4.556 -0.005 0.000 0.299 47 H C 1.718 177.091 175.328 0.074 0.000 1.081 47 H CA 1.462 57.509 56.048 -0.002 0.000 1.345 47 H CB 0.415 30.143 29.762 -0.058 0.000 1.393 47 H HN 0.345 nan 8.280 nan 0.000 0.520 48 Q N 0.113 119.989 119.800 0.126 0.000 2.119 48 Q HA -0.087 4.250 4.340 -0.005 0.000 0.201 48 Q C 2.745 178.763 176.000 0.029 0.000 0.972 48 Q CA 1.059 56.908 55.803 0.076 0.000 0.847 48 Q CB 0.181 28.963 28.738 0.074 0.000 0.903 48 Q HN 0.442 nan 8.270 nan 0.000 0.433 49 L N -0.618 120.628 121.223 0.039 0.000 2.056 49 L HA -0.191 4.146 4.340 -0.005 0.000 0.207 49 L C 2.373 179.256 176.870 0.022 0.000 1.078 49 L CA 1.178 56.031 54.840 0.023 0.000 0.749 49 L CB -0.497 41.579 42.059 0.028 0.000 0.901 49 L HN 0.254 nan 8.230 nan 0.000 0.433 50 Y N 0.436 120.667 120.300 -0.116 0.000 2.097 50 Y HA -0.279 4.267 4.550 -0.005 0.000 0.282 50 Y C 2.412 178.211 175.900 -0.168 0.000 1.152 50 Y CA 1.942 59.954 58.100 -0.146 0.000 1.136 50 Y CB -0.264 38.082 38.460 -0.190 0.000 0.975 50 Y HN -0.156 nan 8.280 nan 0.000 0.498 51 V N 0.211 120.117 119.914 -0.014 0.000 2.407 51 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 51 V C 2.599 178.635 176.094 -0.098 0.000 1.055 51 V CA 1.833 64.084 62.300 -0.082 0.000 1.049 51 V CB -1.552 30.240 31.823 -0.052 0.000 0.662 51 V HN 0.662 nan 8.190 nan 0.000 0.455 52 G N -0.254 108.505 108.800 -0.068 0.000 2.432 52 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.219 52 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.219 52 G C 1.634 176.477 174.900 -0.095 0.000 1.135 52 G CA 1.206 46.268 45.100 -0.064 0.000 0.767 52 G HN 0.398 nan 8.290 nan 0.000 0.550 53 V N 0.893 120.728 119.914 -0.133 0.000 2.307 53 V HA -0.083 4.034 4.120 -0.005 0.000 0.245 53 V C 2.899 178.883 176.094 -0.183 0.000 1.045 53 V CA 1.359 63.564 62.300 -0.157 0.000 1.024 53 V CB -0.399 31.307 31.823 -0.194 0.000 0.651 53 V HN 0.342 nan 8.190 nan 0.000 0.449 54 L N 0.018 121.095 121.223 -0.242 0.000 2.046 54 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 54 L C 2.429 179.207 176.870 -0.153 0.000 1.077 54 L CA 1.826 56.531 54.840 -0.225 0.000 0.747 54 L CB -1.019 40.877 42.059 -0.272 0.000 0.896 54 L HN 0.477 nan 8.230 nan 0.000 0.432 55 G N -1.209 107.515 108.800 -0.126 0.000 2.664 55 G HA2 -0.103 3.853 3.960 -0.005 0.000 0.216 55 G HA3 -0.103 3.853 3.960 -0.005 0.000 0.216 55 G C 1.622 176.471 174.900 -0.086 0.000 1.243 55 G CA 0.543 45.584 45.100 -0.098 0.000 0.859 55 G HN 0.242 nan 8.290 nan 0.000 0.574 56 S N 0.429 116.086 115.700 -0.073 0.000 2.353 56 S HA -0.128 4.339 4.470 -0.005 0.000 0.222 56 S C 2.147 176.708 174.600 -0.064 0.000 1.035 56 S CA 1.776 59.940 58.200 -0.060 0.000 1.025 56 S CB -0.239 62.931 63.200 -0.049 0.000 0.902 56 S HN 0.423 nan 8.310 nan 0.000 0.440 57 K N 0.684 121.039 120.400 -0.074 0.000 2.044 57 K HA 0.134 4.451 4.320 -0.005 0.000 0.204 57 K C 1.792 178.344 176.600 -0.081 0.000 1.049 57 K CA 0.822 57.066 56.287 -0.073 0.000 0.945 57 K CB -0.092 32.362 32.500 -0.078 0.000 0.724 57 K HN 0.262 nan 8.250 nan 0.000 0.440 58 L N -0.801 120.362 121.223 -0.100 0.000 2.529 58 L HA 0.196 4.533 4.340 -0.005 0.000 0.223 58 L C 1.159 177.968 176.870 -0.102 0.000 1.113 58 L CA 0.536 55.312 54.840 -0.106 0.000 0.861 58 L CB 0.347 42.327 42.059 -0.131 0.000 1.012 58 L HN 0.617 nan 8.230 nan 0.000 0.461 59 G N 0.579 109.320 108.800 -0.099 0.000 2.176 59 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.253 59 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.253 59 G C 0.292 175.120 174.900 -0.120 0.000 0.979 59 G CA -0.220 44.822 45.100 -0.098 0.000 0.641 59 G HN 0.189 nan 8.290 nan 0.000 0.530 60 L N 0.399 121.544 121.223 -0.130 0.000 2.452 60 L HA 0.293 4.629 4.340 -0.005 0.000 0.267 60 L C 1.110 177.875 176.870 -0.175 0.000 1.188 60 L CA -0.161 54.585 54.840 -0.157 0.000 0.821 60 L CB 0.497 42.478 42.059 -0.131 0.000 1.102 60 L HN 0.224 nan 8.230 nan 0.000 0.470 61 Q N 1.691 121.320 119.800 -0.284 0.000 2.307 61 Q HA 0.270 4.607 4.340 -0.005 0.000 0.259 61 Q C -0.930 174.996 176.000 -0.122 0.000 0.998 61 Q CA -0.394 55.254 55.803 -0.257 0.000 0.923 61 Q CB 1.545 29.993 28.738 -0.482 0.000 1.196 61 Q HN 0.355 nan 8.270 nan 0.000 0.416 62 V N 3.860 123.741 119.914 -0.055 0.000 2.407 62 V HA 0.224 4.341 4.120 -0.005 0.000 0.278 62 V C -0.032 176.081 176.094 0.032 0.000 1.037 62 V CA -0.666 61.632 62.300 -0.004 0.000 0.900 62 V CB 1.523 33.337 31.823 -0.015 0.000 0.983 62 V HN 0.466 nan 8.190 nan 0.000 0.459 63 V N 5.185 125.135 119.914 0.060 0.000 2.328 63 V HA 0.331 4.448 4.120 -0.005 0.000 0.278 63 V C 0.140 176.269 176.094 0.057 0.000 1.021 63 V CA -0.531 61.806 62.300 0.062 0.000 0.838 63 V CB 1.082 32.950 31.823 0.073 0.000 0.999 63 V HN 0.919 nan 8.190 nan 0.000 0.447 64 E N 5.642 125.872 120.200 0.050 0.000 2.081 64 E HA 0.455 4.802 4.350 -0.005 0.000 0.276 64 E C -0.845 175.778 176.600 0.040 0.000 0.950 64 E CA -0.452 55.983 56.400 0.057 0.000 0.776 64 E CB 1.629 31.365 29.700 0.061 0.000 1.094 64 E HN 0.557 nan 8.360 nan 0.000 0.402 65 L N 5.105 126.349 121.223 0.036 0.000 2.397 65 L HA 0.308 4.645 4.340 -0.005 0.000 0.271 65 L C -1.799 175.072 176.870 0.001 0.000 1.148 65 L CA -2.041 52.809 54.840 0.016 0.000 0.825 65 L CB 0.078 42.145 42.059 0.014 0.000 1.117 65 L HN 0.285 nan 8.230 nan 0.000 0.456 66 P HA 0.120 nan 4.420 nan 0.000 0.271 66 P C -0.681 176.596 177.300 -0.038 0.000 1.216 66 P CA -0.371 62.717 63.100 -0.020 0.000 0.776 66 P CB 1.105 32.796 31.700 -0.015 0.000 0.881 67 A N 2.658 125.445 122.820 -0.055 0.000 2.406 67 A HA 0.225 4.542 4.320 -0.005 0.000 0.243 67 A C 0.228 177.777 177.584 -0.058 0.000 1.082 67 A CA 0.105 52.096 52.037 -0.076 0.000 0.786 67 A CB -0.138 18.803 19.000 -0.099 0.000 1.029 67 A HN 0.579 nan 8.150 nan 0.000 0.495 68 D N 0.554 120.918 120.400 -0.061 0.000 2.469 68 D HA 0.200 4.837 4.640 -0.005 0.000 0.251 68 D C 0.484 176.752 176.300 -0.054 0.000 1.173 68 D CA -0.412 53.559 54.000 -0.048 0.000 0.882 68 D CB 0.944 41.721 40.800 -0.039 0.000 1.129 68 D HN 0.449 nan 8.370 nan 0.000 0.549 69 E N 1.206 121.374 120.200 -0.053 0.000 2.273 69 E HA -0.148 4.199 4.350 -0.005 0.000 0.198 69 E C 1.567 178.124 176.600 -0.071 0.000 1.002 69 E CA 0.857 57.222 56.400 -0.059 0.000 0.828 69 E CB 0.052 29.719 29.700 -0.056 0.000 0.747 69 E HN 0.539 nan 8.360 nan 0.000 0.491 70 S N -0.453 115.210 115.700 -0.062 0.000 2.562 70 S HA 0.043 4.510 4.470 -0.005 0.000 0.221 70 S C 1.021 175.593 174.600 -0.047 0.000 0.975 70 S CA -0.049 58.113 58.200 -0.065 0.000 0.918 70 S CB -0.021 63.149 63.200 -0.049 0.000 0.772 70 S HN 0.088 nan 8.310 nan 0.000 0.531 71 L N 2.361 123.560 121.223 -0.039 0.000 2.445 71 L HA 0.401 4.738 4.340 -0.005 0.000 0.252 71 L C -1.915 174.937 176.870 -0.030 0.000 1.105 71 L CA -1.905 52.921 54.840 -0.024 0.000 0.943 71 L CB 1.452 43.497 42.059 -0.023 0.000 1.277 71 L HN -0.005 nan 8.230 nan 0.000 0.465 72 P HA -0.157 nan 4.420 nan 0.000 0.223 72 P C 0.236 177.523 177.300 -0.020 0.000 1.144 72 P CA 1.204 64.306 63.100 0.003 0.000 0.783 72 P CB 0.431 32.180 31.700 0.081 0.000 0.771 73 D N -0.579 119.823 120.400 0.004 0.000 2.369 73 D HA 0.000 4.637 4.640 -0.005 0.000 0.211 73 D C 1.773 178.026 176.300 -0.078 0.000 1.077 73 D CA 0.224 54.245 54.000 0.034 0.000 0.842 73 D CB -0.377 40.530 40.800 0.179 0.000 0.947 73 D HN 0.311 nan 8.370 nan 0.000 0.509 74 C N -0.207 119.032 119.300 -0.102 0.000 2.401 74 C HA -0.080 4.377 4.460 -0.005 0.000 0.286 74 C C 2.522 177.401 174.990 -0.185 0.000 1.332 74 C CA -0.126 58.831 59.018 -0.102 0.000 1.795 74 C CB -1.614 26.076 27.740 -0.083 0.000 1.922 74 C HN 0.172 nan 8.230 nan 0.000 0.520 75 V N 0.305 119.979 119.914 -0.400 0.000 2.626 75 V HA 0.062 4.179 4.120 -0.005 0.000 0.252 75 V C 1.124 176.982 176.094 -0.393 0.000 1.067 75 V CA 1.125 63.128 62.300 -0.494 0.000 1.081 75 V CB -0.688 30.673 31.823 -0.770 0.000 0.686 75 V HN 0.644 nan 8.190 nan 0.000 0.468 76 F N 0.843 120.778 119.950 -0.025 0.000 2.640 76 F HA 0.227 4.751 4.527 -0.005 0.000 0.354 76 F C 1.517 177.315 175.800 -0.004 0.000 1.213 76 F CA -0.055 57.931 58.000 -0.024 0.000 1.314 76 F CB 0.143 39.116 39.000 -0.044 0.000 1.679 76 F HN 0.121 nan 8.300 nan 0.000 0.622 77 V N -1.499 118.495 119.914 0.134 0.000 2.720 77 V HA -0.256 3.861 4.120 -0.005 0.000 0.256 77 V C 1.994 178.151 176.094 0.105 0.000 1.082 77 V CA 2.073 64.433 62.300 0.100 0.000 1.101 77 V CB -0.646 31.227 31.823 0.084 0.000 0.693 77 V HN 0.700 nan 8.190 nan 0.000 0.479 78 E N 0.895 121.165 120.200 0.118 0.000 2.160 78 E HA -0.288 4.059 4.350 -0.005 0.000 0.195 78 E C 1.729 178.378 176.600 0.081 0.000 0.991 78 E CA 1.751 58.206 56.400 0.093 0.000 0.810 78 E CB -0.256 29.491 29.700 0.079 0.000 0.742 78 E HN 0.682 nan 8.360 nan 0.000 0.466 79 D N 0.183 120.631 120.400 0.081 0.000 2.269 79 D HA -0.111 4.525 4.640 -0.005 0.000 0.208 79 D C 1.877 178.228 176.300 0.085 0.000 0.963 79 D CA 1.269 55.317 54.000 0.080 0.000 0.864 79 D CB 0.386 41.233 40.800 0.078 0.000 0.936 79 D HN 0.333 nan 8.370 nan 0.000 0.505 80 V N -2.584 117.377 119.914 0.080 0.000 3.649 80 V HA 0.590 4.707 4.120 -0.005 0.000 0.275 80 V C 0.511 176.644 176.094 0.064 0.000 1.281 80 V CA 0.210 62.550 62.300 0.067 0.000 1.143 80 V CB -0.348 31.509 31.823 0.058 0.000 0.892 80 V HN 0.076 nan 8.190 nan 0.000 0.441 81 A N -0.698 122.166 122.820 0.073 0.000 2.594 81 A HA 0.768 5.085 4.320 -0.005 0.000 0.296 81 A C -1.296 176.344 177.584 0.094 0.000 1.061 81 A CA -0.351 51.733 52.037 0.078 0.000 0.689 81 A CB 1.933 20.973 19.000 0.066 0.000 1.280 81 A HN 0.480 nan 8.150 nan 0.000 0.406 82 V N 1.573 121.560 119.914 0.122 0.000 2.525 82 V HA 0.572 4.689 4.120 -0.005 0.000 0.299 82 V C -0.638 175.557 176.094 0.169 0.000 1.034 82 V CA -0.546 61.831 62.300 0.130 0.000 0.863 82 V CB 1.626 33.538 31.823 0.147 0.000 0.999 82 V HN 0.790 nan 8.190 nan 0.000 0.423 83 V N 3.822 123.779 119.914 0.073 0.000 2.495 83 V HA 0.519 4.636 4.120 -0.005 0.000 0.298 83 V C -0.371 175.668 176.094 -0.090 0.000 1.031 83 V CA -0.457 61.883 62.300 0.067 0.000 0.871 83 V CB 1.738 33.586 31.823 0.042 0.000 0.988 83 V HN 0.985 nan 8.190 nan 0.000 0.432 84 C N 5.212 124.486 119.300 -0.043 0.000 2.442 84 C HA 0.620 5.077 4.460 -0.005 0.000 0.335 84 C C 0.542 175.536 174.990 0.008 0.000 1.134 84 C CA -0.150 58.700 59.018 -0.281 0.000 1.344 84 C CB -0.797 26.543 27.740 -0.666 0.000 1.956 84 C HN 1.127 nan 8.230 nan 0.000 0.438 85 E N 2.298 122.491 120.200 -0.013 0.000 3.132 85 E HA -0.315 4.032 4.350 -0.005 0.000 0.362 85 E C 0.100 176.745 176.600 0.075 0.000 1.473 85 E CA 1.849 58.293 56.400 0.075 0.000 1.471 85 E CB -0.696 29.094 29.700 0.149 0.000 1.727 85 E HN 0.826 nan 8.360 nan 0.000 0.509 86 E N 0.552 120.808 120.200 0.092 0.000 2.444 86 E HA 0.199 4.546 4.350 -0.005 0.000 0.191 86 E C -0.754 175.887 176.600 0.068 0.000 1.041 86 E CA 0.312 56.749 56.400 0.063 0.000 0.883 86 E CB 0.911 30.640 29.700 0.048 0.000 1.024 86 E HN 0.135 nan 8.360 nan 0.000 0.470 87 T N 0.717 115.346 114.554 0.125 0.000 2.797 87 T HA 0.715 5.062 4.350 -0.005 0.000 0.279 87 T C -0.562 174.241 174.700 0.171 0.000 0.991 87 T CA -0.776 61.389 62.100 0.108 0.000 0.979 87 T CB 1.652 70.562 68.868 0.070 0.000 0.943 87 T HN 0.043 nan 8.240 nan 0.000 0.444 88 A N 3.017 125.880 122.820 0.071 0.000 2.319 88 A HA 0.733 5.050 4.320 -0.005 0.000 0.310 88 A C -0.839 176.766 177.584 0.035 0.000 1.152 88 A CA -0.704 51.391 52.037 0.097 0.000 0.783 88 A CB 0.695 19.727 19.000 0.053 0.000 1.184 88 A HN 0.720 nan 8.150 nan 0.000 0.474 89 L N 4.489 125.774 121.223 0.104 0.000 2.257 89 L HA 0.494 4.831 4.340 -0.005 0.000 0.290 89 L C -0.799 176.099 176.870 0.047 0.000 1.044 89 L CA -0.373 54.479 54.840 0.021 0.000 0.810 89 L CB 0.610 42.710 42.059 0.069 0.000 1.193 89 L HN 0.537 nan 8.230 nan 0.000 0.425 90 I N 5.120 125.697 120.570 0.012 0.000 2.322 90 I HA 0.169 4.336 4.170 -0.005 0.000 0.292 90 I C 1.029 177.159 176.117 0.022 0.000 1.060 90 I CA -0.081 61.232 61.300 0.022 0.000 1.309 90 I CB 0.545 38.550 38.000 0.008 0.000 1.415 90 I HN 0.753 nan 8.210 nan 0.000 0.492 91 T N 4.318 118.895 114.554 0.039 0.000 2.726 91 T HA 0.288 4.635 4.350 -0.005 0.000 0.294 91 T C 0.386 175.105 174.700 0.032 0.000 1.013 91 T CA -0.620 61.503 62.100 0.039 0.000 0.996 91 T CB 1.230 70.133 68.868 0.058 0.000 1.016 91 T HN 0.628 nan 8.240 nan 0.000 0.529 92 R N 1.354 121.873 120.500 0.031 0.000 2.443 92 R HA 0.364 4.701 4.340 -0.005 0.000 0.287 92 R C -2.846 173.476 176.300 0.036 0.000 1.425 92 R CA -2.157 53.959 56.100 0.027 0.000 1.300 92 R CB 0.564 30.875 30.300 0.018 0.000 1.129 92 R HN 0.456 nan 8.270 nan 0.000 0.577 93 P HA -0.083 nan 4.420 nan 0.000 0.264 93 P C 0.643 177.973 177.300 0.050 0.000 1.173 93 P CA 0.611 63.747 63.100 0.059 0.000 0.761 93 P CB 0.874 32.612 31.700 0.064 0.000 0.794 94 G N 2.890 111.723 108.800 0.054 0.000 2.422 94 G HA2 -0.124 3.832 3.960 -0.005 0.000 0.218 94 G HA3 -0.124 3.832 3.960 -0.005 0.000 0.218 94 G C 0.502 175.425 174.900 0.038 0.000 1.146 94 G CA 0.646 45.768 45.100 0.036 0.000 0.769 94 G HN 0.735 nan 8.290 nan 0.000 0.547 95 A N 0.925 123.776 122.820 0.052 0.000 2.376 95 A HA 0.601 4.918 4.320 -0.005 0.000 0.298 95 A C -0.778 176.831 177.584 0.042 0.000 1.271 95 A CA -1.091 50.975 52.037 0.049 0.000 0.926 95 A CB 0.879 19.917 19.000 0.063 0.000 1.141 95 A HN 0.096 nan 8.150 nan 0.000 0.539 96 P HA -0.292 nan 4.420 nan 0.000 0.217 96 P C 1.874 179.190 177.300 0.027 0.000 1.158 96 P CA 2.396 65.512 63.100 0.027 0.000 0.887 96 P CB 0.097 31.810 31.700 0.022 0.000 0.792 97 S N -0.881 114.837 115.700 0.029 0.000 2.440 97 S HA -0.155 4.312 4.470 -0.005 0.000 0.238 97 S C 1.834 176.453 174.600 0.031 0.000 1.010 97 S CA 0.911 59.127 58.200 0.027 0.000 0.972 97 S CB -0.895 62.322 63.200 0.029 0.000 0.774 97 S HN 0.157 nan 8.310 nan 0.000 0.501 98 R N 0.768 121.293 120.500 0.041 0.000 2.276 98 R HA 0.216 4.553 4.340 -0.005 0.000 0.203 98 R C 2.246 178.569 176.300 0.039 0.000 1.017 98 R CA 0.346 56.474 56.100 0.047 0.000 1.010 98 R CB -0.164 30.176 30.300 0.067 0.000 0.900 98 R HN 0.469 nan 8.270 nan 0.000 0.469 99 R N 0.797 121.316 120.500 0.032 0.000 2.241 99 R HA -0.076 4.260 4.340 -0.005 0.000 0.224 99 R C 1.501 177.813 176.300 0.020 0.000 1.101 99 R CA 0.957 57.073 56.100 0.026 0.000 0.995 99 R CB -0.010 30.303 30.300 0.022 0.000 0.870 99 R HN 0.128 nan 8.270 nan 0.000 0.463 100 K N 0.493 120.903 120.400 0.017 0.000 2.504 100 K HA -0.083 4.234 4.320 -0.005 0.000 0.195 100 K C 1.113 177.719 176.600 0.009 0.000 1.036 100 K CA 0.728 57.021 56.287 0.010 0.000 0.984 100 K CB 0.227 32.730 32.500 0.005 0.000 0.788 100 K HN 0.308 nan 8.250 nan 0.000 0.488 101 E N 0.144 120.353 120.200 0.015 0.000 2.318 101 E HA -0.049 4.298 4.350 -0.005 0.000 0.193 101 E C 1.740 178.350 176.600 0.017 0.000 0.998 101 E CA 0.105 56.514 56.400 0.014 0.000 0.859 101 E CB 0.297 30.010 29.700 0.023 0.000 0.812 101 E HN -0.020 nan 8.360 nan 0.000 0.492 102 V N 2.329 122.255 119.914 0.020 0.000 2.255 102 V HA -0.302 3.815 4.120 -0.005 0.000 0.247 102 V C 1.705 177.807 176.094 0.014 0.000 1.051 102 V CA 2.160 64.472 62.300 0.020 0.000 1.018 102 V CB -0.358 31.477 31.823 0.019 0.000 0.641 102 V HN 0.277 nan 8.190 nan 0.000 0.445 103 D N -0.772 119.634 120.400 0.009 0.000 2.158 103 D HA -0.261 4.376 4.640 -0.005 0.000 0.197 103 D C 2.010 178.313 176.300 0.005 0.000 0.995 103 D CA 1.811 55.815 54.000 0.005 0.000 0.846 103 D CB -0.262 40.540 40.800 0.002 0.000 0.941 103 D HN 0.438 nan 8.370 nan 0.000 0.456 104 M N -0.256 119.348 119.600 0.006 0.000 2.175 104 M HA -0.158 4.319 4.480 -0.005 0.000 0.264 104 M C 2.064 178.370 176.300 0.010 0.000 1.063 104 M CA 1.013 56.316 55.300 0.006 0.000 1.119 104 M CB 0.076 32.678 32.600 0.003 0.000 1.377 104 M HN -0.066 nan 8.290 nan 0.000 0.415 105 M N 0.671 120.280 119.600 0.015 0.000 2.132 105 M HA -0.168 4.309 4.480 -0.005 0.000 0.263 105 M C 1.968 178.277 176.300 0.016 0.000 1.065 105 M CA 1.912 57.224 55.300 0.021 0.000 1.122 105 M CB -0.571 32.046 32.600 0.029 0.000 1.365 105 M HN 0.198 nan 8.290 nan 0.000 0.411 106 K N -0.010 120.398 120.400 0.012 0.000 2.020 106 K HA -0.237 4.080 4.320 -0.005 0.000 0.212 106 K C 1.799 178.401 176.600 0.003 0.000 1.050 106 K CA 2.265 58.557 56.287 0.007 0.000 0.929 106 K CB -0.346 32.156 32.500 0.004 0.000 0.714 106 K HN 0.555 nan 8.250 nan 0.000 0.443 107 E N -0.235 119.967 120.200 0.003 0.000 2.153 107 E HA -0.184 4.162 4.350 -0.005 0.000 0.194 107 E C 1.958 178.559 176.600 0.001 0.000 0.988 107 E CA 0.931 57.331 56.400 0.000 0.000 0.811 107 E CB -0.095 29.606 29.700 0.001 0.000 0.746 107 E HN 0.480 nan 8.360 nan 0.000 0.466 108 A N 1.232 124.055 122.820 0.005 0.000 1.898 108 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 108 A C 2.180 179.762 177.584 -0.003 0.000 1.181 108 A CA 0.837 52.877 52.037 0.006 0.000 0.620 108 A CB -0.479 18.530 19.000 0.015 0.000 0.819 108 A HN 0.116 nan 8.150 nan 0.000 0.442 109 L N -0.664 120.557 121.223 -0.002 0.000 2.141 109 L HA -0.167 4.170 4.340 -0.005 0.000 0.209 109 L C 2.477 179.335 176.870 -0.020 0.000 1.094 109 L CA 1.330 56.163 54.840 -0.011 0.000 0.763 109 L CB -0.646 41.413 42.059 0.001 0.000 0.908 109 L HN 0.480 nan 8.230 nan 0.000 0.437 110 E N 0.486 120.678 120.200 -0.013 0.000 2.110 110 E HA -0.220 4.126 4.350 -0.005 0.000 0.193 110 E C 2.068 178.656 176.600 -0.020 0.000 0.988 110 E CA 1.051 57.442 56.400 -0.015 0.000 0.804 110 E CB -0.002 29.691 29.700 -0.011 0.000 0.745 110 E HN 0.434 nan 8.360 nan 0.000 0.458 111 K N 0.448 120.837 120.400 -0.018 0.000 2.283 111 K HA -0.029 4.288 4.320 -0.005 0.000 0.202 111 K C 1.698 178.275 176.600 -0.038 0.000 1.048 111 K CA 0.573 56.849 56.287 -0.019 0.000 0.948 111 K CB 0.089 32.583 32.500 -0.009 0.000 0.742 111 K HN 0.142 nan 8.250 nan 0.000 0.458 112 L N 0.882 122.068 121.223 -0.061 0.000 2.612 112 L HA 0.014 4.351 4.340 -0.005 0.000 0.230 112 L C 0.042 176.855 176.870 -0.096 0.000 1.140 112 L CA 0.248 55.015 54.840 -0.121 0.000 0.896 112 L CB -0.310 41.647 42.059 -0.170 0.000 1.065 112 L HN 0.267 nan 8.230 nan 0.000 0.447 113 Q N 0.022 119.790 119.800 -0.054 0.000 2.494 113 Q HA -0.196 4.141 4.340 -0.005 0.000 0.272 113 Q C -0.351 175.631 176.000 -0.030 0.000 1.145 113 Q CA 0.418 56.199 55.803 -0.037 0.000 0.943 113 Q CB -1.622 27.096 28.738 -0.033 0.000 1.338 113 Q HN 0.478 nan 8.270 nan 0.000 0.492 114 L N 0.452 121.657 121.223 -0.029 0.000 2.399 114 L HA 0.277 4.613 4.340 -0.005 0.000 0.266 114 L C 0.724 177.588 176.870 -0.011 0.000 1.114 114 L CA -0.368 54.463 54.840 -0.015 0.000 0.804 114 L CB 0.745 42.798 42.059 -0.009 0.000 1.146 114 L HN 0.129 nan 8.230 nan 0.000 0.451 115 N N 2.275 120.972 118.700 -0.006 0.000 2.497 115 N HA 0.243 4.980 4.740 -0.005 0.000 0.268 115 N C -0.869 174.626 175.510 -0.026 0.000 1.171 115 N CA -0.445 52.594 53.050 -0.017 0.000 0.948 115 N CB 0.842 39.318 38.487 -0.017 0.000 1.069 115 N HN 0.265 nan 8.380 nan 0.000 0.460 116 I N 2.722 123.272 120.570 -0.032 0.000 2.377 116 I HA 0.344 4.510 4.170 -0.005 0.000 0.293 116 I C -0.169 175.913 176.117 -0.058 0.000 0.987 116 I CA -0.688 60.589 61.300 -0.037 0.000 1.185 116 I CB 1.364 39.349 38.000 -0.024 0.000 1.341 116 I HN 0.192 nan 8.210 nan 0.000 0.455 117 V N 6.066 125.935 119.914 -0.075 0.000 2.525 117 V HA 0.343 4.460 4.120 -0.005 0.000 0.299 117 V C -0.176 175.876 176.094 -0.070 0.000 1.034 117 V CA -0.760 61.483 62.300 -0.095 0.000 0.863 117 V CB 2.102 33.824 31.823 -0.169 0.000 0.999 117 V HN 0.667 nan 8.190 nan 0.000 0.423 118 E N 3.973 124.143 120.200 -0.051 0.000 2.175 118 E HA 0.426 4.773 4.350 -0.005 0.000 0.278 118 E C -0.426 176.154 176.600 -0.033 0.000 0.969 118 E CA -0.611 55.770 56.400 -0.033 0.000 0.796 118 E CB 2.193 31.881 29.700 -0.022 0.000 1.104 118 E HN 0.659 nan 8.360 nan 0.000 0.395 119 M N 4.642 124.228 119.600 -0.022 0.000 2.264 119 M HA 0.075 4.552 4.480 -0.005 0.000 0.340 119 M C 0.173 176.467 176.300 -0.010 0.000 1.420 119 M CA 0.093 55.382 55.300 -0.018 0.000 1.254 119 M CB 0.163 32.758 32.600 -0.007 0.000 1.575 119 M HN 0.265 nan 8.290 nan 0.000 0.452 120 K N 1.544 121.936 120.400 -0.013 0.000 2.348 120 K HA 0.084 4.401 4.320 -0.005 0.000 0.194 120 K C 0.012 176.608 176.600 -0.006 0.000 1.052 120 K CA 0.167 56.449 56.287 -0.009 0.000 1.004 120 K CB 0.068 32.562 32.500 -0.011 0.000 0.873 120 K HN 0.650 nan 8.250 nan 0.000 0.523 121 D N 3.370 123.765 120.400 -0.008 0.000 2.570 121 D HA -0.124 4.513 4.640 -0.005 0.000 0.243 121 D C 1.065 177.364 176.300 -0.001 0.000 1.171 121 D CA 0.411 54.407 54.000 -0.006 0.000 0.879 121 D CB 0.697 41.493 40.800 -0.007 0.000 1.143 121 D HN 0.323 nan 8.370 nan 0.000 0.511 122 E N 2.878 123.078 120.200 -0.000 0.000 2.401 122 E HA -0.204 4.143 4.350 -0.005 0.000 0.199 122 E C 0.355 176.957 176.600 0.003 0.000 1.023 122 E CA 0.762 57.163 56.400 0.002 0.000 0.859 122 E CB 0.021 29.722 29.700 0.002 0.000 0.780 122 E HN 0.326 nan 8.360 nan 0.000 0.523 123 N N 0.519 119.221 118.700 0.003 0.000 2.230 123 N HA 0.173 4.910 4.740 -0.005 0.000 0.202 123 N C -0.544 174.968 175.510 0.005 0.000 1.119 123 N CA 0.429 53.481 53.050 0.004 0.000 0.851 123 N CB 1.292 39.781 38.487 0.003 0.000 0.990 123 N HN 0.185 nan 8.380 nan 0.000 0.497 124 A N 0.739 123.562 122.820 0.004 0.000 2.330 124 A HA 0.663 4.980 4.320 -0.005 0.000 0.327 124 A C 0.131 177.721 177.584 0.010 0.000 1.155 124 A CA -0.396 51.645 52.037 0.006 0.000 0.803 124 A CB 0.981 19.983 19.000 0.002 0.000 1.208 124 A HN 0.102 nan 8.150 nan 0.000 0.477 125 T N -0.274 114.288 114.554 0.013 0.000 2.909 125 T HA 0.724 5.071 4.350 -0.005 0.000 0.299 125 T C -0.957 173.756 174.700 0.023 0.000 1.073 125 T CA -0.610 61.501 62.100 0.018 0.000 0.999 125 T CB 1.234 70.112 68.868 0.016 0.000 1.098 125 T HN 1.367 nan 8.240 nan 0.000 0.477 126 L N 1.456 122.699 121.223 0.034 0.000 2.611 126 L HA 0.543 4.880 4.340 -0.005 0.000 0.260 126 L C -2.078 174.834 176.870 0.070 0.000 0.924 126 L CA -0.598 54.269 54.840 0.045 0.000 0.901 126 L CB 2.029 44.114 42.059 0.043 0.000 1.369 126 L HN 0.698 nan 8.230 nan 0.000 0.415 127 D N 2.735 123.193 120.400 0.096 0.000 2.193 127 D HA 0.408 5.045 4.640 -0.005 0.000 0.244 127 D C 0.944 177.331 176.300 0.145 0.000 1.064 127 D CA 0.332 54.422 54.000 0.150 0.000 0.845 127 D CB 2.280 43.257 40.800 0.295 0.000 1.148 127 D HN 0.705 nan 8.370 nan 0.000 0.464 128 G N 1.916 110.785 108.800 0.115 0.000 2.462 128 G HA2 -0.213 3.743 3.960 -0.005 0.000 0.220 128 G HA3 -0.213 3.743 3.960 -0.005 0.000 0.220 128 G C 1.437 176.400 174.900 0.104 0.000 1.121 128 G CA 0.758 45.921 45.100 0.105 0.000 0.758 128 G HN 0.570 nan 8.290 nan 0.000 0.559 129 G N -0.069 108.789 108.800 0.096 0.000 2.559 129 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.216 129 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.216 129 G C 1.187 176.180 174.900 0.156 0.000 1.126 129 G CA 0.804 45.933 45.100 0.049 0.000 0.778 129 G HN 0.346 nan 8.290 nan 0.000 0.543 130 D N -0.172 120.354 120.400 0.210 0.000 2.339 130 D HA 0.121 4.758 4.640 -0.005 0.000 0.217 130 D C 0.297 176.662 176.300 0.110 0.000 1.050 130 D CA 0.145 54.221 54.000 0.125 0.000 0.856 130 D CB 0.992 41.837 40.800 0.075 0.000 0.922 130 D HN 0.063 nan 8.370 nan 0.000 0.518 131 V N 1.953 121.944 119.914 0.129 0.000 2.398 131 V HA 0.297 4.414 4.120 -0.005 0.000 0.286 131 V C -0.242 175.963 176.094 0.185 0.000 1.026 131 V CA -0.871 61.537 62.300 0.180 0.000 0.868 131 V CB 2.140 34.080 31.823 0.195 0.000 0.982 131 V HN -0.085 nan 8.190 nan 0.000 0.443 132 L N 6.162 127.518 121.223 0.221 0.000 2.316 132 L HA 0.605 4.942 4.340 -0.005 0.000 0.280 132 L C -1.050 175.920 176.870 0.167 0.000 1.006 132 L CA -0.241 54.702 54.840 0.172 0.000 0.836 132 L CB 1.152 43.289 42.059 0.130 0.000 1.221 132 L HN 0.561 nan 8.230 nan 0.000 0.418 133 F N 3.736 123.627 119.950 -0.098 0.000 2.361 133 F HA 0.374 4.899 4.527 -0.005 0.000 0.364 133 F C 1.259 176.949 175.800 -0.183 0.000 1.120 133 F CA -0.241 57.499 58.000 -0.434 0.000 1.102 133 F CB 1.311 39.943 39.000 -0.613 0.000 1.183 133 F HN 0.693 nan 8.300 nan 0.000 0.476 134 T N 1.375 115.471 114.554 -0.764 0.000 3.100 134 T HA 0.310 4.657 4.350 -0.005 0.000 0.253 134 T C 1.463 175.531 174.700 -1.052 0.000 1.118 134 T CA 0.700 62.409 62.100 -0.651 0.000 1.058 134 T CB -0.203 68.461 68.868 -0.340 0.000 0.953 134 T HN 1.311 nan 8.240 nan 0.000 0.515 135 G N 2.591 110.386 108.800 -1.675 0.000 2.259 135 G HA2 -0.257 3.699 3.960 -0.005 0.000 0.217 135 G HA3 -0.257 3.699 3.960 -0.005 0.000 0.217 135 G C 1.041 175.630 174.900 -0.520 0.000 1.001 135 G CA 0.140 44.608 45.100 -1.054 0.000 0.627 135 G HN 0.761 nan 8.290 nan 0.000 0.501 136 R N 0.702 120.949 120.500 -0.422 0.000 2.531 136 R HA 0.525 4.862 4.340 -0.005 0.000 0.316 136 R C 0.406 176.783 176.300 0.129 0.000 0.955 136 R CA 0.717 56.825 56.100 0.012 0.000 1.120 136 R CB 0.363 30.642 30.300 -0.034 0.000 1.361 136 R HN 0.664 nan 8.270 nan 0.000 0.534 137 E N 0.110 120.230 120.200 -0.134 0.000 2.411 137 E HA 0.223 4.570 4.350 -0.005 0.000 0.279 137 E C -1.697 174.713 176.600 -0.317 0.000 1.132 137 E CA -0.920 55.447 56.400 -0.055 0.000 0.876 137 E CB 0.498 30.138 29.700 -0.101 0.000 1.335 137 E HN -0.065 nan 8.360 nan 0.000 0.436 138 F N 0.351 120.203 119.950 -0.163 0.000 2.492 138 F HA 0.627 5.151 4.527 -0.005 0.000 0.327 138 F C -0.593 174.971 175.800 -0.394 0.000 1.079 138 F CA -0.633 57.283 58.000 -0.139 0.000 0.967 138 F CB 1.538 40.529 39.000 -0.015 0.000 1.169 138 F HN 0.320 nan 8.300 nan 0.000 0.472 139 F N 1.969 122.060 119.950 0.235 0.000 2.507 139 F HA 0.599 5.124 4.527 -0.004 0.000 0.328 139 F C -0.816 175.065 175.800 0.135 0.000 1.136 139 F CA -1.033 57.048 58.000 0.134 0.000 0.930 139 F CB 1.814 40.837 39.000 0.038 0.000 1.166 139 F HN -0.020 nan 8.300 nan 0.000 0.436 140 V N 2.844 122.926 119.914 0.280 0.000 2.409 140 V HA 0.578 4.695 4.120 -0.005 0.000 0.291 140 V C 0.339 176.520 176.094 0.145 0.000 1.020 140 V CA -0.911 61.498 62.300 0.182 0.000 0.848 140 V CB 1.540 33.438 31.823 0.125 0.000 0.990 140 V HN 0.868 nan 8.190 nan 0.000 0.430 141 G N 4.747 113.610 108.800 0.105 0.000 2.380 141 G HA2 0.518 4.475 3.960 -0.005 0.000 0.262 141 G HA3 0.518 4.475 3.960 -0.005 0.000 0.262 141 G C -0.484 174.442 174.900 0.043 0.000 1.243 141 G CA -0.473 44.670 45.100 0.073 0.000 0.865 141 G HN 0.643 nan 8.290 nan 0.000 0.513 142 L N 3.058 124.308 121.223 0.045 0.000 2.261 142 L HA 0.390 4.727 4.340 -0.005 0.000 0.289 142 L C 0.721 177.593 176.870 0.004 0.000 1.059 142 L CA -0.390 54.465 54.840 0.025 0.000 0.816 142 L CB 0.692 42.771 42.059 0.034 0.000 1.191 142 L HN 0.720 nan 8.230 nan 0.000 0.431 143 S N 1.356 117.038 115.700 -0.030 0.000 2.971 143 S HA 0.570 5.036 4.470 -0.005 0.000 0.320 143 S C 0.896 175.463 174.600 -0.055 0.000 1.111 143 S CA -0.083 58.083 58.200 -0.057 0.000 0.870 143 S CB 1.412 64.528 63.200 -0.140 0.000 1.331 143 S HN 0.345 nan 8.310 nan 0.000 0.635 144 K N -0.062 120.296 120.400 -0.070 0.000 2.288 144 K HA 0.174 4.491 4.320 -0.005 0.000 0.201 144 K C 1.879 178.450 176.600 -0.048 0.000 1.048 144 K CA 0.904 57.164 56.287 -0.045 0.000 0.956 144 K CB -0.711 31.768 32.500 -0.035 0.000 0.746 144 K HN 0.482 nan 8.250 nan 0.000 0.461 145 R N -0.475 119.970 120.500 -0.091 0.000 2.254 145 R HA 0.113 4.449 4.340 -0.005 0.000 0.193 145 R C 0.042 176.321 176.300 -0.034 0.000 0.929 145 R CA 0.488 56.552 56.100 -0.060 0.000 1.038 145 R CB 0.390 30.638 30.300 -0.087 0.000 1.009 145 R HN 0.323 nan 8.270 nan 0.000 0.512 146 T N 2.827 117.351 114.554 -0.050 0.000 2.812 146 T HA 0.314 4.661 4.350 -0.005 0.000 0.282 146 T C -0.317 174.381 174.700 -0.004 0.000 0.990 146 T CA -0.850 61.242 62.100 -0.013 0.000 0.960 146 T CB 1.585 70.449 68.868 -0.006 0.000 0.948 146 T HN 0.192 nan 8.240 nan 0.000 0.438 147 N N 1.718 120.422 118.700 0.007 0.000 2.525 147 N HA 0.298 5.035 4.740 -0.005 0.000 0.288 147 N C 1.037 176.557 175.510 0.016 0.000 1.242 147 N CA -0.954 52.102 53.050 0.010 0.000 0.905 147 N CB 0.626 39.118 38.487 0.008 0.000 1.258 147 N HN 0.308 nan 8.380 nan 0.000 0.551 148 Q N -0.121 119.689 119.800 0.018 0.000 2.077 148 Q HA -0.104 4.233 4.340 -0.005 0.000 0.206 148 Q C 1.541 177.551 176.000 0.017 0.000 0.989 148 Q CA 1.916 57.732 55.803 0.021 0.000 0.853 148 Q CB -0.074 28.675 28.738 0.020 0.000 0.907 148 Q HN 0.513 nan 8.270 nan 0.000 0.418 149 R N -0.588 119.919 120.500 0.012 0.000 2.091 149 R HA -0.067 4.270 4.340 -0.005 0.000 0.238 149 R C 2.237 178.540 176.300 0.006 0.000 1.136 149 R CA 1.384 57.489 56.100 0.007 0.000 0.959 149 R CB -1.272 29.031 30.300 0.005 0.000 0.856 149 R HN 0.525 nan 8.270 nan 0.000 0.437 150 G N 0.381 109.187 108.800 0.010 0.000 2.418 150 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.217 150 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.217 150 G C 1.596 176.502 174.900 0.011 0.000 1.158 150 G CA 1.070 46.176 45.100 0.011 0.000 0.771 150 G HN 0.444 nan 8.290 nan 0.000 0.545 151 A N 1.024 123.855 122.820 0.018 0.000 1.902 151 A HA -0.047 4.270 4.320 -0.005 0.000 0.217 151 A C 2.179 179.769 177.584 0.009 0.000 1.181 151 A CA 1.948 53.997 52.037 0.021 0.000 0.623 151 A CB -0.401 18.622 19.000 0.037 0.000 0.818 151 A HN 0.489 nan 8.150 nan 0.000 0.443 152 E N -0.281 119.924 120.200 0.008 0.000 2.077 152 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 152 E C 1.881 178.472 176.600 -0.013 0.000 0.989 152 E CA 1.237 57.638 56.400 0.002 0.000 0.800 152 E CB -0.328 29.374 29.700 0.004 0.000 0.746 152 E HN 0.708 nan 8.360 nan 0.000 0.452 153 I N 1.137 121.695 120.570 -0.019 0.000 2.315 153 I HA -0.239 3.928 4.170 -0.005 0.000 0.248 153 I C 2.570 178.648 176.117 -0.064 0.000 1.117 153 I CA 0.686 61.961 61.300 -0.040 0.000 1.404 153 I CB -0.122 37.857 38.000 -0.035 0.000 1.071 153 I HN 0.127 nan 8.210 nan 0.000 0.419 154 L N 0.782 121.980 121.223 -0.041 0.000 2.056 154 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 154 L C 2.721 179.567 176.870 -0.039 0.000 1.078 154 L CA 1.628 56.447 54.840 -0.036 0.000 0.749 154 L CB -0.281 41.763 42.059 -0.026 0.000 0.901 154 L HN 0.203 nan 8.230 nan 0.000 0.433 155 A N -0.790 122.011 122.820 -0.032 0.000 1.933 155 A HA -0.291 4.025 4.320 -0.005 0.000 0.218 155 A C 2.136 179.718 177.584 -0.003 0.000 1.175 155 A CA 1.920 53.958 52.037 0.001 0.000 0.628 155 A CB -0.808 18.203 19.000 0.018 0.000 0.814 155 A HN 0.643 nan 8.150 nan 0.000 0.444 156 D N -1.177 119.199 120.400 -0.040 0.000 2.269 156 D HA -0.094 4.543 4.640 -0.005 0.000 0.208 156 D C 1.471 177.701 176.300 -0.117 0.000 0.963 156 D CA 1.602 55.568 54.000 -0.056 0.000 0.864 156 D CB 0.147 40.915 40.800 -0.054 0.000 0.936 156 D HN 0.375 nan 8.370 nan 0.000 0.505 157 T N -0.598 113.824 114.554 -0.220 0.000 2.937 157 T HA 0.009 4.356 4.350 -0.005 0.000 0.260 157 T C 0.561 174.917 174.700 -0.573 0.000 1.051 157 T CA 0.508 62.331 62.100 -0.462 0.000 1.141 157 T CB -0.039 68.401 68.868 -0.715 0.000 0.879 157 T HN 0.077 nan 8.240 nan 0.000 0.459 158 F N 1.890 121.798 119.950 -0.070 0.000 2.366 158 F HA 0.406 4.930 4.527 -0.005 0.000 0.328 158 F C 1.208 177.073 175.800 0.108 0.000 1.180 158 F CA -0.896 57.124 58.000 0.034 0.000 1.232 158 F CB 0.634 39.615 39.000 -0.031 0.000 1.513 158 F HN -0.274 nan 8.300 nan 0.000 0.540 159 K N 0.070 120.566 120.400 0.160 0.000 2.281 159 K HA -0.136 4.181 4.320 -0.005 0.000 0.203 159 K C 0.887 177.558 176.600 0.119 0.000 1.046 159 K CA 0.972 57.327 56.287 0.113 0.000 0.938 159 K CB -0.028 32.500 32.500 0.046 0.000 0.737 159 K HN 0.431 nan 8.250 nan 0.000 0.458 160 D N -0.605 119.882 120.400 0.145 0.000 2.348 160 D HA -0.043 4.594 4.640 -0.005 0.000 0.216 160 D C -0.099 176.051 176.300 -0.250 0.000 0.970 160 D CA 0.736 54.698 54.000 -0.064 0.000 0.889 160 D CB 0.050 40.772 40.800 -0.129 0.000 0.912 160 D HN 0.156 nan 8.370 nan 0.000 0.524 161 Y N -0.600 119.856 120.300 0.260 0.000 2.512 161 Y HA 0.562 5.109 4.550 -0.005 0.000 0.348 161 Y C 0.184 176.230 175.900 0.243 0.000 0.990 161 Y CA -1.580 56.693 58.100 0.289 0.000 1.033 161 Y CB 1.476 40.230 38.460 0.489 0.000 1.259 161 Y HN -0.265 nan 8.280 nan 0.000 0.461 162 A N 1.510 124.525 122.820 0.325 0.000 2.371 162 A HA 0.661 4.978 4.320 -0.005 0.000 0.257 162 A C -0.955 176.748 177.584 0.199 0.000 1.089 162 A CA -0.363 51.786 52.037 0.187 0.000 0.794 162 A CB 0.242 19.299 19.000 0.096 0.000 1.029 162 A HN 0.510 nan 8.150 nan 0.000 0.488 163 V N 1.931 121.917 119.914 0.120 0.000 2.525 163 V HA 0.508 4.625 4.120 -0.005 0.000 0.299 163 V C -0.173 175.949 176.094 0.046 0.000 1.034 163 V CA -0.405 61.949 62.300 0.091 0.000 0.863 163 V CB 1.704 33.575 31.823 0.080 0.000 0.999 163 V HN 0.916 nan 8.190 nan 0.000 0.423 164 S N 2.346 118.054 115.700 0.013 0.000 2.536 164 S HA 0.769 5.236 4.470 -0.005 0.000 0.298 164 S C 0.049 174.775 174.600 0.210 0.000 1.083 164 S CA -0.734 57.537 58.200 0.117 0.000 0.995 164 S CB 2.137 65.449 63.200 0.188 0.000 1.058 164 S HN 0.929 nan 8.310 nan 0.000 0.488 165 T N -0.960 113.704 114.554 0.183 0.000 2.943 165 T HA 0.804 5.151 4.350 -0.005 0.000 0.284 165 T C -0.605 174.200 174.700 0.176 0.000 1.015 165 T CA -0.711 61.490 62.100 0.168 0.000 1.042 165 T CB 0.938 69.870 68.868 0.106 0.000 1.055 165 T HN 0.347 nan 8.240 nan 0.000 0.500 166 V N 2.413 122.415 119.914 0.147 0.000 2.668 166 V HA 0.413 4.530 4.120 -0.005 0.000 0.304 166 V C -2.707 173.443 176.094 0.094 0.000 1.071 166 V CA -2.091 60.278 62.300 0.115 0.000 0.894 166 V CB 1.849 33.737 31.823 0.109 0.000 1.008 166 V HN 0.793 nan 8.190 nan 0.000 0.425 167 P HA 0.185 nan 4.420 nan 0.000 0.264 167 P C -0.838 176.511 177.300 0.081 0.000 1.193 167 P CA 0.209 63.344 63.100 0.058 0.000 0.763 167 P CB 0.626 32.349 31.700 0.037 0.000 0.810 168 V N 3.287 123.246 119.914 0.075 0.000 2.487 168 V HA 0.551 4.668 4.120 -0.005 0.000 0.298 168 V C 0.422 176.556 176.094 0.067 0.000 1.028 168 V CA -1.050 61.318 62.300 0.113 0.000 0.860 168 V CB 1.548 33.430 31.823 0.097 0.000 0.991 168 V HN 0.656 nan 8.190 nan 0.000 0.427 169 A N 3.114 125.979 122.820 0.075 0.000 2.507 169 A HA 0.462 4.778 4.320 -0.005 0.000 0.235 169 A C 0.722 178.326 177.584 0.034 0.000 1.070 169 A CA 0.578 52.638 52.037 0.039 0.000 0.768 169 A CB -0.161 18.855 19.000 0.027 0.000 1.011 169 A HN 1.186 nan 8.150 nan 0.000 0.502 170 D N -0.381 120.030 120.400 0.017 0.000 2.525 170 D HA 0.477 5.114 4.640 -0.005 0.000 0.235 170 D C 1.550 177.863 176.300 0.021 0.000 1.137 170 D CA 0.877 54.883 54.000 0.010 0.000 0.868 170 D CB 0.010 40.815 40.800 0.008 0.000 1.180 170 D HN 2.225 nan 8.370 nan 0.000 0.465 171 G N 0.303 109.112 108.800 0.014 0.000 2.363 171 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.238 171 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.238 171 G C 0.600 175.541 174.900 0.069 0.000 1.062 171 G CA 0.458 45.580 45.100 0.037 0.000 0.629 171 G HN 0.916 nan 8.290 nan 0.000 0.514 172 L N 0.236 121.501 121.223 0.071 0.000 2.431 172 L HA 0.788 5.125 4.340 -0.005 0.000 0.260 172 L C 0.611 177.512 176.870 0.051 0.000 1.098 172 L CA -1.086 53.829 54.840 0.125 0.000 0.800 172 L CB 1.063 43.243 42.059 0.200 0.000 1.210 172 L HN 0.221 nan 8.230 nan 0.000 0.465 173 H N -0.743 118.305 119.070 -0.035 0.000 2.731 173 H HA 0.221 4.774 4.556 -0.005 0.000 0.368 173 H C 0.304 175.490 175.328 -0.238 0.000 1.168 173 H CA -0.695 55.301 56.048 -0.088 0.000 1.181 173 H CB 1.800 31.502 29.762 -0.100 0.000 1.743 173 H HN 0.405 nan 8.280 nan 0.000 0.547 174 L N 1.344 122.488 121.223 -0.132 0.000 2.013 174 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 174 L C 1.115 177.545 176.870 -0.732 0.000 1.073 174 L CA 1.975 56.571 54.840 -0.406 0.000 0.753 174 L CB -0.352 41.622 42.059 -0.142 0.000 0.890 174 L HN 0.539 nan 8.230 nan 0.000 0.432 175 K N -0.839 119.355 120.400 -0.343 0.000 2.546 175 K HA 0.089 4.406 4.320 -0.005 0.000 0.198 175 K C 1.621 178.054 176.600 -0.278 0.000 1.028 175 K CA 0.429 56.539 56.287 -0.296 0.000 1.150 175 K CB -0.032 32.396 32.500 -0.119 0.000 0.876 175 K HN 0.296 nan 8.250 nan 0.000 0.508 176 S N 0.581 116.066 115.700 -0.357 0.000 2.489 176 S HA -0.038 4.429 4.470 -0.005 0.000 0.228 176 S C 0.775 175.341 174.600 -0.057 0.000 0.995 176 S CA 0.553 58.666 58.200 -0.146 0.000 0.934 176 S CB 0.001 63.198 63.200 -0.004 0.000 0.771 176 S HN 0.506 nan 8.310 nan 0.000 0.522 177 F N -0.250 119.693 119.950 -0.011 0.000 2.859 177 F HA 0.578 5.102 4.527 -0.004 0.000 0.324 177 F C -0.012 175.767 175.800 -0.035 0.000 1.158 177 F CA -1.769 56.212 58.000 -0.032 0.000 1.147 177 F CB -0.558 38.419 39.000 -0.039 0.000 1.137 177 F HN 0.217 nan 8.300 nan 0.000 0.516 178 C N -0.021 119.220 119.300 -0.098 0.000 3.292 178 C HA 0.906 5.363 4.460 -0.005 0.000 0.338 178 C C -0.693 174.264 174.990 -0.055 0.000 1.323 178 C CA -0.350 58.649 59.018 -0.033 0.000 1.232 178 C CB 1.390 29.120 27.740 -0.017 0.000 1.517 178 C HN 1.110 nan 8.230 nan 0.000 0.470 179 S N 1.275 116.970 115.700 -0.009 0.000 2.686 179 S HA 0.581 5.048 4.470 -0.005 0.000 0.273 179 S C -1.301 173.328 174.600 0.049 0.000 1.060 179 S CA -0.758 57.458 58.200 0.027 0.000 0.845 179 S CB 0.652 63.888 63.200 0.061 0.000 1.086 179 S HN 1.146 nan 8.310 nan 0.000 0.461 180 M N 1.764 121.424 119.600 0.099 0.000 2.200 180 M HA 0.512 4.988 4.480 -0.005 0.000 0.355 180 M C 1.083 177.484 176.300 0.169 0.000 1.283 180 M CA -0.166 55.207 55.300 0.123 0.000 1.124 180 M CB 0.484 33.264 32.600 0.300 0.000 1.625 180 M HN 1.090 nan 8.290 nan 0.000 0.463 181 A N 2.076 124.943 122.820 0.079 0.000 2.390 181 A HA 0.613 4.930 4.320 -0.005 0.000 0.232 181 A C 0.845 178.374 177.584 -0.091 0.000 1.233 181 A CA 0.571 52.676 52.037 0.114 0.000 0.907 181 A CB 0.187 19.247 19.000 0.099 0.000 0.967 181 A HN 0.937 nan 8.150 nan 0.000 0.512 182 G N -1.211 107.361 108.800 -0.379 0.000 2.324 182 G HA2 0.404 4.361 3.960 -0.005 0.000 0.293 182 G HA3 0.404 4.361 3.960 -0.005 0.000 0.293 182 G C -3.588 171.076 174.900 -0.392 0.000 1.297 182 G CA -0.778 43.789 45.100 -0.889 0.000 0.853 182 G HN -0.132 nan 8.290 nan 0.000 0.535 183 P HA 0.108 nan 4.420 nan 0.000 0.261 183 P C 0.647 177.822 177.300 -0.208 0.000 1.183 183 P CA 0.669 63.668 63.100 -0.168 0.000 0.761 183 P CB 0.342 32.069 31.700 0.046 0.000 0.785 184 N N 0.686 119.219 118.700 -0.278 0.000 2.681 184 N HA -0.239 4.498 4.740 -0.005 0.000 0.250 184 N C -0.904 174.611 175.510 0.009 0.000 1.133 184 N CA 0.145 53.149 53.050 -0.076 0.000 0.732 184 N CB -0.531 37.886 38.487 -0.116 0.000 1.107 184 N HN 0.226 nan 8.380 nan 0.000 0.559 185 L N 1.831 123.002 121.223 -0.087 0.000 2.342 185 L HA 0.564 4.901 4.340 -0.005 0.000 0.276 185 L C -0.546 176.274 176.870 -0.084 0.000 0.997 185 L CA -0.527 54.269 54.840 -0.073 0.000 0.838 185 L CB 1.329 43.322 42.059 -0.110 0.000 1.224 185 L HN 0.037 nan 8.230 nan 0.000 0.416 186 I N 5.128 125.650 120.570 -0.081 0.000 2.321 186 I HA 0.490 4.656 4.170 -0.005 0.000 0.291 186 I C 0.442 176.518 176.117 -0.069 0.000 0.998 186 I CA -0.603 60.633 61.300 -0.108 0.000 1.227 186 I CB 1.656 39.541 38.000 -0.190 0.000 1.368 186 I HN 0.767 nan 8.210 nan 0.000 0.466 187 A N 7.414 130.218 122.820 -0.027 0.000 2.409 187 A HA 0.598 4.915 4.320 -0.005 0.000 0.267 187 A C -0.652 176.924 177.584 -0.014 0.000 1.127 187 A CA -0.067 51.960 52.037 -0.016 0.000 0.795 187 A CB 0.374 19.432 19.000 0.097 0.000 1.061 187 A HN 0.617 nan 8.150 nan 0.000 0.502 188 I N 1.738 122.286 120.570 -0.038 0.000 2.730 188 I HA 0.667 4.834 4.170 -0.005 0.000 0.298 188 I C 0.676 176.785 176.117 -0.012 0.000 1.089 188 I CA -0.034 61.265 61.300 -0.001 0.000 1.041 188 I CB 2.047 40.032 38.000 -0.025 0.000 1.235 188 I HN 0.722 nan 8.210 nan 0.000 0.423 189 G N 3.043 111.864 108.800 0.036 0.000 2.611 189 G HA2 0.349 4.306 3.960 -0.005 0.000 0.273 189 G HA3 0.349 4.306 3.960 -0.005 0.000 0.273 189 G C 0.087 174.953 174.900 -0.057 0.000 1.305 189 G CA -0.055 45.041 45.100 -0.007 0.000 1.010 189 G HN 0.627 nan 8.290 nan 0.000 0.509 190 S N -1.004 114.656 115.700 -0.068 0.000 2.540 190 S HA 0.159 4.626 4.470 -0.005 0.000 0.222 190 S C 1.463 176.011 174.600 -0.087 0.000 1.008 190 S CA 0.195 58.350 58.200 -0.075 0.000 0.939 190 S CB 0.062 63.225 63.200 -0.061 0.000 0.865 190 S HN 0.930 nan 8.310 nan 0.000 0.499 191 S N 1.774 117.411 115.700 -0.105 0.000 2.587 191 S HA 0.147 4.613 4.470 -0.005 0.000 0.260 191 S C 1.190 175.700 174.600 -0.151 0.000 1.353 191 S CA -0.372 57.757 58.200 -0.119 0.000 0.995 191 S CB 0.549 63.670 63.200 -0.132 0.000 0.912 191 S HN 0.317 nan 8.310 nan 0.000 0.568 192 E N 1.118 121.239 120.200 -0.132 0.000 2.110 192 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 192 E C 1.831 178.317 176.600 -0.190 0.000 0.988 192 E CA 1.681 58.002 56.400 -0.131 0.000 0.804 192 E CB -0.590 29.053 29.700 -0.095 0.000 0.745 192 E HN 0.708 nan 8.360 nan 0.000 0.458 193 S N 0.750 116.299 115.700 -0.251 0.000 2.356 193 S HA -0.095 4.372 4.470 -0.005 0.000 0.223 193 S C 2.114 176.341 174.600 -0.622 0.000 1.032 193 S CA 1.178 59.150 58.200 -0.379 0.000 1.005 193 S CB -0.337 62.623 63.200 -0.401 0.000 0.867 193 S HN 0.504 nan 8.310 nan 0.000 0.449 194 A N 1.537 123.940 122.820 -0.696 0.000 1.883 194 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 194 A C 2.119 179.513 177.584 -0.316 0.000 1.186 194 A CA 1.655 53.286 52.037 -0.678 0.000 0.624 194 A CB -0.752 18.046 19.000 -0.336 0.000 0.822 194 A HN 0.568 nan 8.150 nan 0.000 0.444 195 Q N -0.423 119.242 119.800 -0.225 0.000 2.061 195 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 195 Q C 2.152 178.074 176.000 -0.129 0.000 0.984 195 Q CA 1.792 57.509 55.803 -0.143 0.000 0.846 195 Q CB -0.226 28.443 28.738 -0.114 0.000 0.902 195 Q HN 0.636 nan 8.270 nan 0.000 0.421 196 K N 0.338 120.649 120.400 -0.148 0.000 2.057 196 K HA -0.123 4.194 4.320 -0.005 0.000 0.207 196 K C 2.157 178.701 176.600 -0.095 0.000 1.049 196 K CA 1.116 57.337 56.287 -0.109 0.000 0.931 196 K CB -0.187 32.249 32.500 -0.106 0.000 0.714 196 K HN 0.160 nan 8.250 nan 0.000 0.440 197 A N 1.378 124.126 122.820 -0.120 0.000 1.877 197 A HA -0.169 4.148 4.320 -0.005 0.000 0.216 197 A C 2.079 179.617 177.584 -0.077 0.000 1.186 197 A CA 1.241 53.253 52.037 -0.042 0.000 0.620 197 A CB -0.558 18.501 19.000 0.098 0.000 0.822 197 A HN 0.248 nan 8.150 nan 0.000 0.443 198 L N 0.052 121.222 121.223 -0.088 0.000 2.083 198 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 198 L C 2.257 179.060 176.870 -0.112 0.000 1.083 198 L CA 2.562 57.328 54.840 -0.123 0.000 0.752 198 L CB -0.582 41.421 42.059 -0.093 0.000 0.899 198 L HN 0.481 nan 8.230 nan 0.000 0.433 199 K N -0.284 120.068 120.400 -0.080 0.000 2.063 199 K HA -0.191 4.126 4.320 -0.005 0.000 0.208 199 K C 2.087 178.662 176.600 -0.042 0.000 1.048 199 K CA 2.074 58.329 56.287 -0.053 0.000 0.928 199 K CB -0.256 32.217 32.500 -0.045 0.000 0.713 199 K HN 0.447 nan 8.250 nan 0.000 0.442 200 I N 0.724 121.265 120.570 -0.049 0.000 2.252 200 I HA -0.297 3.869 4.170 -0.005 0.000 0.245 200 I C 2.507 178.608 176.117 -0.027 0.000 1.102 200 I CA 1.226 62.514 61.300 -0.019 0.000 1.385 200 I CB -0.191 37.806 38.000 -0.005 0.000 1.064 200 I HN 0.251 nan 8.210 nan 0.000 0.414 201 M N -0.216 119.274 119.600 -0.183 0.000 2.117 201 M HA -0.221 4.256 4.480 -0.005 0.000 0.262 201 M C 2.397 178.669 176.300 -0.046 0.000 1.065 201 M CA 1.653 56.699 55.300 -0.423 0.000 1.114 201 M CB -0.400 31.550 32.600 -1.083 0.000 1.361 201 M HN 0.231 nan 8.290 nan 0.000 0.408 202 Q N 0.015 119.801 119.800 -0.023 0.000 2.119 202 Q HA -0.181 4.156 4.340 -0.005 0.000 0.201 202 Q C 2.044 178.099 176.000 0.092 0.000 0.972 202 Q CA 1.225 57.078 55.803 0.083 0.000 0.847 202 Q CB -0.508 28.251 28.738 0.036 0.000 0.903 202 Q HN 0.539 nan 8.270 nan 0.000 0.433 203 Q N 0.490 120.328 119.800 0.063 0.000 2.119 203 Q HA -0.041 4.296 4.340 -0.005 0.000 0.201 203 Q C 1.883 177.942 176.000 0.099 0.000 0.972 203 Q CA 1.150 56.991 55.803 0.064 0.000 0.847 203 Q CB 0.012 28.776 28.738 0.043 0.000 0.903 203 Q HN 0.413 nan 8.270 nan 0.000 0.433 204 M N -0.181 119.511 119.600 0.153 0.000 2.447 204 M HA 0.019 4.496 4.480 -0.005 0.000 0.264 204 M C 1.229 177.654 176.300 0.208 0.000 1.095 204 M CA 0.061 55.474 55.300 0.188 0.000 1.125 204 M CB 0.187 32.942 32.600 0.258 0.000 1.389 204 M HN -0.076 nan 8.290 nan 0.000 0.459 205 S N 0.554 116.416 115.700 0.271 0.000 2.603 205 S HA 0.024 4.491 4.470 -0.005 0.000 0.268 205 S C 0.647 175.309 174.600 0.103 0.000 1.317 205 S CA -0.578 57.766 58.200 0.240 0.000 1.012 205 S CB 0.706 64.150 63.200 0.406 0.000 0.926 205 S HN 0.208 nan 8.310 nan 0.000 0.539 206 D N 1.302 121.731 120.400 0.048 0.000 2.317 206 D HA 0.133 4.769 4.640 -0.005 0.000 0.211 206 D C 0.807 177.084 176.300 -0.039 0.000 0.966 206 D CA 1.164 55.167 54.000 0.005 0.000 0.876 206 D CB -0.228 40.569 40.800 -0.005 0.000 0.927 206 D HN 0.756 nan 8.370 nan 0.000 0.519 207 H N -0.316 118.699 119.070 -0.091 0.000 2.768 207 H HA 0.680 5.233 4.556 -0.005 0.000 0.371 207 H C -0.424 174.763 175.328 -0.234 0.000 1.151 207 H CA -1.112 54.831 56.048 -0.175 0.000 1.165 207 H CB 1.166 30.777 29.762 -0.252 0.000 1.722 207 H HN -0.211 nan 8.280 nan 0.000 0.543 208 R N 1.220 121.617 120.500 -0.171 0.000 2.389 208 R HA 0.333 4.670 4.340 -0.005 0.000 0.295 208 R C -1.353 174.832 176.300 -0.191 0.000 1.075 208 R CA 0.044 56.079 56.100 -0.107 0.000 1.005 208 R CB -0.548 29.721 30.300 -0.052 0.000 0.987 208 R HN 0.685 nan 8.270 nan 0.000 0.452 209 Y N 1.680 121.955 120.300 -0.041 0.000 2.376 209 Y HA 0.242 4.789 4.550 -0.006 0.000 0.325 209 Y C 0.447 176.304 175.900 -0.072 0.000 1.199 209 Y CA -0.268 57.792 58.100 -0.066 0.000 1.206 209 Y CB 1.081 39.498 38.460 -0.073 0.000 1.229 209 Y HN 0.551 nan 8.280 nan 0.000 0.480 210 D N 1.753 122.201 120.400 0.080 0.000 2.329 210 D HA 0.265 4.902 4.640 -0.005 0.000 0.246 210 D C -0.614 175.689 176.300 0.005 0.000 1.111 210 D CA -0.369 53.638 54.000 0.012 0.000 0.941 210 D CB 1.261 42.048 40.800 -0.023 0.000 1.169 210 D HN 0.539 nan 8.370 nan 0.000 0.441 211 K N -0.379 120.002 120.400 -0.031 0.000 2.477 211 K HA 0.638 4.955 4.320 -0.005 0.000 0.255 211 K C -1.536 175.012 176.600 -0.087 0.000 0.952 211 K CA -1.029 55.224 56.287 -0.056 0.000 0.826 211 K CB 1.668 34.136 32.500 -0.054 0.000 1.331 211 K HN 0.164 nan 8.250 nan 0.000 0.437 212 L N 1.801 122.956 121.223 -0.112 0.000 2.353 212 L HA 0.345 4.682 4.340 -0.005 0.000 0.270 212 L C -1.259 175.502 176.870 -0.182 0.000 1.003 212 L CA 0.114 54.854 54.840 -0.167 0.000 0.862 212 L CB 1.608 43.539 42.059 -0.212 0.000 1.221 212 L HN 0.799 nan 8.230 nan 0.000 0.430 213 T N 4.595 119.053 114.554 -0.160 0.000 2.749 213 T HA 0.513 4.860 4.350 -0.005 0.000 0.295 213 T C -0.019 174.575 174.700 -0.176 0.000 0.936 213 T CA -0.317 61.698 62.100 -0.142 0.000 1.060 213 T CB 0.706 69.511 68.868 -0.104 0.000 0.904 213 T HN 0.456 nan 8.240 nan 0.000 0.500 214 V N 2.634 122.446 119.914 -0.171 0.000 2.581 214 V HA 0.542 4.659 4.120 -0.005 0.000 0.303 214 V C -1.805 174.229 176.094 -0.100 0.000 1.041 214 V CA -2.438 59.760 62.300 -0.170 0.000 0.907 214 V CB 1.722 33.427 31.823 -0.198 0.000 0.994 214 V HN 0.460 nan 8.190 nan 0.000 0.442 215 P HA -0.000 nan 4.420 nan 0.000 0.226 215 P C -0.152 177.123 177.300 -0.041 0.000 1.153 215 P CA 0.870 63.943 63.100 -0.046 0.000 0.777 215 P CB 0.303 31.989 31.700 -0.022 0.000 0.794 216 D N 0.726 121.085 120.400 -0.067 0.000 2.414 216 D HA 0.082 4.719 4.640 -0.005 0.000 0.232 216 D C 0.313 176.517 176.300 -0.159 0.000 1.070 216 D CA -0.402 53.522 54.000 -0.127 0.000 0.839 216 D CB 1.538 42.186 40.800 -0.254 0.000 1.079 216 D HN -0.189 nan 8.370 nan 0.000 0.521 217 D N 1.625 121.973 120.400 -0.087 0.000 2.126 217 D HA -0.184 4.452 4.640 -0.005 0.000 0.190 217 D C 2.119 178.391 176.300 -0.046 0.000 1.001 217 D CA 0.924 54.915 54.000 -0.016 0.000 0.841 217 D CB 0.177 41.004 40.800 0.045 0.000 0.949 217 D HN 0.406 nan 8.370 nan 0.000 0.446 218 I N 0.766 121.250 120.570 -0.143 0.000 2.194 218 I HA -0.245 3.922 4.170 -0.005 0.000 0.246 218 I C 2.247 178.245 176.117 -0.198 0.000 1.093 218 I CA 1.078 62.277 61.300 -0.168 0.000 1.355 218 I CB -1.312 36.562 38.000 -0.211 0.000 1.046 218 I HN -0.053 nan 8.210 nan 0.000 0.413 219 A N 0.360 122.968 122.820 -0.353 0.000 2.209 219 A HA 0.145 4.462 4.320 -0.005 0.000 0.212 219 A C 2.351 180.003 177.584 0.112 0.000 1.158 219 A CA 1.107 53.066 52.037 -0.130 0.000 0.742 219 A CB -0.493 18.418 19.000 -0.149 0.000 0.790 219 A HN 0.401 nan 8.150 nan 0.000 0.472 220 A N -0.135 122.718 122.820 0.054 0.000 2.167 220 A HA -0.001 4.316 4.320 -0.005 0.000 0.214 220 A C 1.117 178.775 177.584 0.124 0.000 1.151 220 A CA 0.269 52.373 52.037 0.112 0.000 0.735 220 A CB -0.324 18.713 19.000 0.063 0.000 0.802 220 A HN 0.477 nan 8.150 nan 0.000 0.467 221 N N 0.897 119.642 118.700 0.074 0.000 2.437 221 N HA 0.310 5.047 4.740 -0.005 0.000 0.243 221 N C -0.491 175.064 175.510 0.074 0.000 1.041 221 N CA 0.351 53.432 53.050 0.052 0.000 0.940 221 N CB 0.675 39.166 38.487 0.007 0.000 1.133 221 N HN 0.532 nan 8.380 nan 0.000 0.506 222 C N 2.677 122.031 119.300 0.089 0.000 3.259 222 C HA 0.697 5.154 4.460 -0.005 0.000 0.328 222 C C -0.333 174.711 174.990 0.091 0.000 1.425 222 C CA -1.030 58.023 59.018 0.060 0.000 1.465 222 C CB 0.525 28.270 27.740 0.010 0.000 1.890 222 C HN 0.556 nan 8.230 nan 0.000 0.450 223 I N 1.638 122.251 120.570 0.072 0.000 2.382 223 I HA 0.341 4.508 4.170 -0.005 0.000 0.286 223 I C -1.232 174.946 176.117 0.103 0.000 1.002 223 I CA -0.262 61.081 61.300 0.072 0.000 1.135 223 I CB 1.321 39.324 38.000 0.003 0.000 1.288 223 I HN 0.775 nan 8.210 nan 0.000 0.448 224 Y N 7.873 128.193 120.300 0.034 0.000 2.330 224 Y HA 0.731 5.278 4.550 -0.005 0.000 0.336 224 Y C -1.408 174.473 175.900 -0.033 0.000 1.036 224 Y CA -0.559 57.574 58.100 0.054 0.000 1.125 224 Y CB 1.043 39.585 38.460 0.136 0.000 1.194 224 Y HN 0.398 nan 8.280 nan 0.000 0.469 225 L N 5.821 126.466 121.223 -0.963 0.000 2.409 225 L HA 0.398 4.735 4.340 -0.005 0.000 0.262 225 L C -0.988 175.343 176.870 -0.900 0.000 0.992 225 L CA -0.983 53.390 54.840 -0.779 0.000 0.817 225 L CB 2.130 43.959 42.059 -0.383 0.000 1.350 225 L HN 0.641 nan 8.230 nan 0.000 0.411 226 N N 3.558 121.923 118.700 -0.558 0.000 2.558 226 N HA 0.344 5.081 4.740 -0.005 0.000 0.242 226 N C -1.299 174.086 175.510 -0.209 0.000 0.979 226 N CA -0.399 52.466 53.050 -0.308 0.000 0.931 226 N CB 0.893 39.309 38.487 -0.118 0.000 1.122 226 N HN 0.370 nan 8.380 nan 0.000 0.508 227 I N 3.845 124.304 120.570 -0.186 0.000 2.392 227 I HA 0.397 4.564 4.170 -0.005 0.000 0.295 227 I C -2.019 174.035 176.117 -0.104 0.000 0.985 227 I CA -2.496 58.722 61.300 -0.137 0.000 1.221 227 I CB 1.121 39.042 38.000 -0.132 0.000 1.366 227 I HN 0.249 nan 8.210 nan 0.000 0.467 228 P HA 0.072 nan 4.420 nan 0.000 0.262 228 P C 0.157 177.421 177.300 -0.060 0.000 1.182 228 P CA 0.480 63.542 63.100 -0.064 0.000 0.761 228 P CB 0.241 31.909 31.700 -0.053 0.000 0.795 229 N N 1.453 120.121 118.700 -0.054 0.000 2.828 229 N HA -0.195 4.542 4.740 -0.005 0.000 0.248 229 N C 0.491 175.971 175.510 -0.049 0.000 1.044 229 N CA 1.298 54.321 53.050 -0.046 0.000 0.851 229 N CB -0.842 37.622 38.487 -0.038 0.000 1.136 229 N HN 0.581 nan 8.380 nan 0.000 0.572 230 K N -0.970 119.391 120.400 -0.064 0.000 2.556 230 K HA 0.277 4.594 4.320 -0.005 0.000 0.201 230 K C 1.247 177.797 176.600 -0.083 0.000 1.423 230 K CA 0.640 56.889 56.287 -0.063 0.000 1.010 230 K CB 1.024 33.484 32.500 -0.067 0.000 1.409 230 K HN 0.238 nan 8.250 nan 0.000 0.538 231 G N 1.861 110.587 108.800 -0.122 0.000 2.520 231 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.248 231 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.248 231 G C -0.712 174.064 174.900 -0.207 0.000 1.161 231 G CA -0.259 44.718 45.100 -0.205 0.000 0.946 231 G HN 0.299 nan 8.290 nan 0.000 0.565 232 H N 0.490 119.499 119.070 -0.102 0.000 2.929 232 H HA 0.461 5.014 4.556 -0.005 0.000 0.317 232 H C 0.184 175.418 175.328 -0.156 0.000 1.031 232 H CA 0.763 56.704 56.048 -0.179 0.000 1.466 232 H CB 0.660 30.078 29.762 -0.574 0.000 1.482 232 H HN 0.497 nan 8.280 nan 0.000 0.561 233 V N 5.424 125.299 119.914 -0.065 0.000 2.709 233 V HA 0.247 4.364 4.120 -0.005 0.000 0.308 233 V C -0.526 175.596 176.094 0.046 0.000 1.062 233 V CA -0.778 61.504 62.300 -0.030 0.000 0.901 233 V CB 2.506 34.251 31.823 -0.131 0.000 1.003 233 V HN 0.416 nan 8.190 nan 0.000 0.425 234 L N 5.396 126.710 121.223 0.152 0.000 2.476 234 L HA 0.671 5.008 4.340 -0.005 0.000 0.269 234 L C -1.349 175.550 176.870 0.047 0.000 0.965 234 L CA -0.192 54.758 54.840 0.183 0.000 0.845 234 L CB 1.771 44.052 42.059 0.369 0.000 1.259 234 L HN 0.518 nan 8.230 nan 0.000 0.403 235 L N 5.675 126.876 121.223 -0.036 0.000 2.265 235 L HA 0.550 4.887 4.340 -0.005 0.000 0.288 235 L C -0.389 176.391 176.870 -0.151 0.000 1.058 235 L CA -0.059 54.697 54.840 -0.139 0.000 0.809 235 L CB 0.736 42.718 42.059 -0.128 0.000 1.179 235 L HN 0.777 nan 8.230 nan 0.000 0.429 236 H N 1.176 120.127 119.070 -0.198 0.000 2.928 236 H HA 0.734 5.287 4.556 -0.005 0.000 0.371 236 H C -0.563 174.689 175.328 -0.127 0.000 1.186 236 H CA -1.305 54.543 56.048 -0.333 0.000 1.134 236 H CB 0.816 30.081 29.762 -0.829 0.000 1.824 236 H HN 0.221 nan 8.280 nan 0.000 0.554 237 R N 0.754 121.334 120.500 0.132 0.000 2.698 237 R HA 0.149 4.485 4.340 -0.005 0.000 0.266 237 R C 0.262 176.737 176.300 0.291 0.000 1.026 237 R CA 0.368 56.596 56.100 0.214 0.000 1.102 237 R CB -0.049 30.457 30.300 0.342 0.000 0.978 237 R HN 0.988 nan 8.270 nan 0.000 0.436 238 T N -1.031 113.632 114.554 0.180 0.000 2.828 238 T HA 0.172 4.519 4.350 -0.005 0.000 0.290 238 T C -1.685 173.116 174.700 0.168 0.000 1.019 238 T CA -1.496 60.696 62.100 0.154 0.000 1.031 238 T CB 0.962 69.870 68.868 0.067 0.000 1.001 238 T HN 0.214 nan 8.240 nan 0.000 0.531 239 P HA -0.019 nan 4.420 nan 0.000 0.220 239 P C 1.405 178.740 177.300 0.058 0.000 1.148 239 P CA 0.786 63.952 63.100 0.110 0.000 0.803 239 P CB 0.091 31.846 31.700 0.092 0.000 0.782 240 E N 0.009 120.228 120.200 0.031 0.000 2.106 240 E HA -0.193 4.154 4.350 -0.005 0.000 0.192 240 E C 1.636 178.191 176.600 -0.074 0.000 0.984 240 E CA 1.030 57.423 56.400 -0.012 0.000 0.806 240 E CB -0.023 29.670 29.700 -0.011 0.000 0.750 240 E HN 0.311 nan 8.360 nan 0.000 0.458 241 E N -1.000 119.143 120.200 -0.095 0.000 2.033 241 E HA -0.096 4.251 4.350 -0.005 0.000 0.189 241 E C -0.083 176.154 176.600 -0.605 0.000 0.979 241 E CA 0.780 56.982 56.400 -0.330 0.000 0.802 241 E CB 0.219 29.796 29.700 -0.206 0.000 0.763 241 E HN 0.237 nan 8.360 nan 0.000 0.449 242 Y N -0.029 120.313 120.300 0.070 0.000 2.563 242 Y HA 0.175 4.722 4.550 -0.005 0.000 0.351 242 Y C -1.953 173.990 175.900 0.071 0.000 1.087 242 Y CA -1.779 56.362 58.100 0.069 0.000 1.272 242 Y CB 1.413 39.925 38.460 0.085 0.000 1.095 242 Y HN 0.041 nan 8.280 nan 0.000 0.620 243 P HA -0.202 nan 4.420 nan 0.000 0.216 243 P C 0.811 178.169 177.300 0.097 0.000 1.150 243 P CA 1.710 64.871 63.100 0.102 0.000 0.837 243 P CB 0.655 32.391 31.700 0.059 0.000 0.786 244 E N -0.114 120.145 120.200 0.098 0.000 2.208 244 E HA -0.035 4.312 4.350 -0.005 0.000 0.193 244 E C 2.226 178.853 176.600 0.046 0.000 0.988 244 E CA 0.805 57.241 56.400 0.059 0.000 0.828 244 E CB -0.787 28.942 29.700 0.049 0.000 0.763 244 E HN 0.286 nan 8.360 nan 0.000 0.478 245 S N 0.765 116.522 115.700 0.095 0.000 2.406 245 S HA 0.039 4.506 4.470 -0.005 0.000 0.224 245 S C 2.036 176.699 174.600 0.105 0.000 1.030 245 S CA 0.681 58.919 58.200 0.063 0.000 0.958 245 S CB 0.019 63.289 63.200 0.116 0.000 0.811 245 S HN 0.378 nan 8.310 nan 0.000 0.489 246 A N 2.097 125.013 122.820 0.159 0.000 1.933 246 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 246 A C 1.982 179.581 177.584 0.025 0.000 1.175 246 A CA 1.442 53.545 52.037 0.109 0.000 0.628 246 A CB -0.431 18.656 19.000 0.145 0.000 0.814 246 A HN 0.432 nan 8.150 nan 0.000 0.444 247 K N -0.438 119.975 120.400 0.022 0.000 2.103 247 K HA -0.090 4.227 4.320 -0.005 0.000 0.207 247 K C 1.826 178.396 176.600 -0.051 0.000 1.048 247 K CA 1.421 57.704 56.287 -0.006 0.000 0.930 247 K CB -0.335 32.164 32.500 -0.002 0.000 0.716 247 K HN 0.348 nan 8.250 nan 0.000 0.444 248 V N 0.313 120.164 119.914 -0.104 0.000 2.307 248 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 248 V C 1.796 177.749 176.094 -0.236 0.000 1.045 248 V CA 1.601 63.781 62.300 -0.200 0.000 1.024 248 V CB -0.605 31.032 31.823 -0.309 0.000 0.651 248 V HN 0.248 nan 8.190 nan 0.000 0.449 249 Y N 0.250 120.435 120.300 -0.193 0.000 2.333 249 Y HA -0.216 4.332 4.550 -0.004 0.000 0.290 249 Y C 2.521 178.303 175.900 -0.196 0.000 1.144 249 Y CA 1.490 59.438 58.100 -0.252 0.000 1.228 249 Y CB -0.170 37.997 38.460 -0.489 0.000 0.985 249 Y HN 0.254 nan 8.280 nan 0.000 0.542 250 E N 0.682 120.870 120.200 -0.019 0.000 2.333 250 E HA -0.141 4.206 4.350 -0.005 0.000 0.198 250 E C 1.423 178.024 176.600 0.001 0.000 1.007 250 E CA 0.950 57.354 56.400 0.007 0.000 0.845 250 E CB -0.077 29.629 29.700 0.010 0.000 0.766 250 E HN 0.330 nan 8.360 nan 0.000 0.507 251 K N -0.332 120.047 120.400 -0.035 0.000 2.486 251 K HA 0.067 4.384 4.320 -0.005 0.000 0.194 251 K C 0.027 176.605 176.600 -0.036 0.000 1.033 251 K CA 0.098 56.363 56.287 -0.037 0.000 1.004 251 K CB 0.139 32.600 32.500 -0.064 0.000 0.798 251 K HN 0.156 nan 8.250 nan 0.000 0.495 252 L N 2.071 123.265 121.223 -0.048 0.000 2.384 252 L HA 0.070 4.407 4.340 -0.005 0.000 0.258 252 L C 0.872 177.783 176.870 0.069 0.000 1.266 252 L CA -0.384 54.414 54.840 -0.069 0.000 1.162 252 L CB 0.120 42.013 42.059 -0.276 0.000 1.375 252 L HN -0.141 nan 8.230 nan 0.000 0.420 253 K N 0.574 121.019 120.400 0.075 0.000 2.152 253 K HA -0.151 4.166 4.320 -0.005 0.000 0.206 253 K C 0.951 177.644 176.600 0.154 0.000 1.048 253 K CA 1.239 57.586 56.287 0.100 0.000 0.933 253 K CB -0.059 32.484 32.500 0.071 0.000 0.721 253 K HN 0.416 nan 8.250 nan 0.000 0.447 254 D N -0.931 119.606 120.400 0.230 0.000 2.342 254 D HA 0.032 4.669 4.640 -0.005 0.000 0.221 254 D C -0.425 176.084 176.300 0.347 0.000 1.101 254 D CA 0.162 54.325 54.000 0.272 0.000 0.837 254 D CB 0.031 41.005 40.800 0.290 0.000 0.938 254 D HN 0.185 nan 8.370 nan 0.000 0.508 255 H N 0.111 119.281 119.070 0.166 0.000 2.499 255 H HA 0.343 4.896 4.556 -0.005 0.000 0.340 255 H C -0.135 175.282 175.328 0.148 0.000 1.148 255 H CA -0.596 55.572 56.048 0.201 0.000 1.215 255 H CB 1.564 31.434 29.762 0.181 0.000 1.529 255 H HN -0.123 nan 8.280 nan 0.000 0.510 256 M N 4.586 124.315 119.600 0.214 0.000 2.201 256 M HA 0.251 4.728 4.480 -0.005 0.000 0.345 256 M C -1.344 175.044 176.300 0.147 0.000 1.352 256 M CA -0.382 54.996 55.300 0.130 0.000 1.218 256 M CB -0.253 32.380 32.600 0.055 0.000 1.512 256 M HN 0.416 nan 8.290 nan 0.000 0.447 257 L N 6.656 127.981 121.223 0.170 0.000 2.319 257 L HA 0.405 4.742 4.340 -0.005 0.000 0.280 257 L C -0.543 176.366 176.870 0.064 0.000 1.099 257 L CA -0.163 54.795 54.840 0.197 0.000 0.828 257 L CB 0.602 42.846 42.059 0.308 0.000 1.150 257 L HN 0.672 nan 8.230 nan 0.000 0.442 258 I N 4.822 125.340 120.570 -0.087 0.000 2.448 258 I HA 0.312 4.479 4.170 -0.005 0.000 0.281 258 I C -2.368 173.487 176.117 -0.436 0.000 1.027 258 I CA -2.054 59.134 61.300 -0.187 0.000 1.111 258 I CB 1.809 39.727 38.000 -0.137 0.000 1.236 258 I HN 0.302 nan 8.210 nan 0.000 0.452 259 P HA 0.144 nan 4.420 nan 0.000 0.271 259 P C -0.841 176.327 177.300 -0.222 0.000 1.220 259 P CA -0.061 62.781 63.100 -0.431 0.000 0.768 259 P CB 0.861 32.474 31.700 -0.144 0.000 0.848 260 V N 2.797 122.606 119.914 -0.175 0.000 2.524 260 V HA 0.298 4.415 4.120 -0.005 0.000 0.297 260 V C 0.142 176.248 176.094 0.020 0.000 1.035 260 V CA -0.576 61.695 62.300 -0.048 0.000 0.867 260 V CB 1.807 33.619 31.823 -0.018 0.000 1.004 260 V HN 0.473 nan 8.190 nan 0.000 0.426 261 S N 5.112 120.834 115.700 0.036 0.000 2.584 261 S HA 0.593 5.060 4.470 -0.005 0.000 0.273 261 S C 0.252 174.892 174.600 0.067 0.000 1.311 261 S CA -0.376 57.855 58.200 0.052 0.000 1.034 261 S CB 0.646 63.866 63.200 0.033 0.000 0.939 261 S HN 0.661 nan 8.310 nan 0.000 0.513 262 M N 3.617 123.261 119.600 0.073 0.000 3.039 262 M HA 0.105 4.582 4.480 -0.005 0.000 0.442 262 M C 1.461 177.802 176.300 0.069 0.000 1.408 262 M CA -0.005 55.337 55.300 0.069 0.000 0.804 262 M CB -0.364 32.281 32.600 0.075 0.000 1.471 262 M HN 0.830 nan 8.290 nan 0.000 0.516 263 S N 0.047 115.776 115.700 0.050 0.000 2.402 263 S HA -0.149 4.318 4.470 -0.005 0.000 0.233 263 S C 1.427 176.048 174.600 0.035 0.000 1.030 263 S CA 1.378 59.596 58.200 0.030 0.000 1.003 263 S CB 0.017 63.216 63.200 -0.002 0.000 0.813 263 S HN 0.412 nan 8.310 nan 0.000 0.477 264 E N 1.604 121.828 120.200 0.039 0.000 2.030 264 E HA 0.171 4.518 4.350 -0.005 0.000 0.189 264 E C 2.259 178.897 176.600 0.064 0.000 0.974 264 E CA 0.752 57.177 56.400 0.041 0.000 0.807 264 E CB -0.640 29.081 29.700 0.034 0.000 0.771 264 E HN 0.511 nan 8.360 nan 0.000 0.451 265 L N 1.315 122.590 121.223 0.087 0.000 2.265 265 L HA -0.153 4.184 4.340 -0.005 0.000 0.215 265 L C 2.498 179.438 176.870 0.117 0.000 1.117 265 L CA 0.956 55.888 54.840 0.153 0.000 0.782 265 L CB -0.349 41.840 42.059 0.217 0.000 0.914 265 L HN 0.219 nan 8.230 nan 0.000 0.441 266 E N 0.950 121.196 120.200 0.076 0.000 2.204 266 E HA -0.238 4.109 4.350 -0.005 0.000 0.195 266 E C 1.904 178.528 176.600 0.041 0.000 0.990 266 E CA 1.017 57.448 56.400 0.053 0.000 0.821 266 E CB 0.155 29.908 29.700 0.089 0.000 0.750 266 E HN 0.451 nan 8.360 nan 0.000 0.477 267 K N 0.071 120.501 120.400 0.050 0.000 2.280 267 K HA -0.098 4.219 4.320 -0.005 0.000 0.202 267 K C 1.493 178.116 176.600 0.037 0.000 1.047 267 K CA 1.245 57.557 56.287 0.041 0.000 0.942 267 K CB 0.184 32.706 32.500 0.037 0.000 0.739 267 K HN 0.165 nan 8.250 nan 0.000 0.457 268 V N -2.189 117.754 119.914 0.049 0.000 2.940 268 V HA 0.178 4.295 4.120 -0.005 0.000 0.366 268 V C -0.755 175.294 176.094 -0.075 0.000 1.353 268 V CA -0.549 61.778 62.300 0.045 0.000 1.232 268 V CB -0.327 31.587 31.823 0.152 0.000 1.278 268 V HN 0.192 nan 8.190 nan 0.000 0.546 269 D N 0.011 120.352 120.400 -0.098 0.000 3.012 269 D HA -0.142 4.495 4.640 -0.005 0.000 0.222 269 D C 0.796 176.855 176.300 -0.400 0.000 1.167 269 D CA 1.388 55.274 54.000 -0.191 0.000 0.854 269 D CB -1.300 39.393 40.800 -0.179 0.000 1.107 269 D HN 0.884 nan 8.370 nan 0.000 0.421 270 G N 0.616 109.194 108.800 -0.371 0.000 2.393 270 G HA2 0.521 4.478 3.960 -0.005 0.000 0.311 270 G HA3 0.521 4.478 3.960 -0.005 0.000 0.311 270 G C 0.608 175.434 174.900 -0.124 0.000 1.067 270 G CA -0.455 44.366 45.100 -0.465 0.000 1.000 270 G HN 0.126 nan 8.290 nan 0.000 0.422 271 L N 1.694 122.829 121.223 -0.146 0.000 2.635 271 L HA 0.397 4.734 4.340 -0.005 0.000 0.250 271 L C 1.770 178.643 176.870 0.004 0.000 1.117 271 L CA -1.041 53.775 54.840 -0.040 0.000 0.834 271 L CB 0.818 42.847 42.059 -0.051 0.000 1.544 271 L HN 0.360 nan 8.230 nan 0.000 0.511 272 L N -0.259 120.999 121.223 0.059 0.000 2.017 272 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 272 L C 2.670 179.658 176.870 0.197 0.000 1.073 272 L CA 1.938 56.872 54.840 0.157 0.000 0.745 272 L CB -0.694 41.468 42.059 0.172 0.000 0.894 272 L HN 0.930 nan 8.230 nan 0.000 0.432 273 T N -3.709 110.914 114.554 0.115 0.000 2.904 273 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 273 T C 1.891 176.654 174.700 0.104 0.000 1.059 273 T CA 1.069 63.238 62.100 0.115 0.000 1.137 273 T CB -0.960 67.949 68.868 0.068 0.000 0.879 273 T HN 0.378 nan 8.240 nan 0.000 0.467 274 C N 1.017 120.347 119.300 0.050 0.000 2.410 274 C HA 0.027 4.484 4.460 -0.005 0.000 0.281 274 C C 2.779 177.877 174.990 0.181 0.000 1.318 274 C CA -0.241 58.811 59.018 0.056 0.000 1.776 274 C CB -1.823 25.866 27.740 -0.086 0.000 1.942 274 C HN 0.658 nan 8.230 nan 0.000 0.508 275 C N 1.681 121.060 119.300 0.131 0.000 2.613 275 C HA 0.274 4.731 4.460 -0.005 0.000 0.273 275 C C 1.208 176.314 174.990 0.192 0.000 1.304 275 C CA 0.156 59.215 59.018 0.068 0.000 1.702 275 C CB -2.338 25.163 27.740 -0.400 0.000 1.792 275 C HN 0.804 nan 8.230 nan 0.000 0.588 276 S N -1.423 114.417 115.700 0.232 0.000 2.565 276 S HA 0.687 5.154 4.470 -0.005 0.000 0.269 276 S C -1.433 173.248 174.600 0.136 0.000 1.153 276 S CA -0.531 57.795 58.200 0.210 0.000 0.835 276 S CB 1.431 64.782 63.200 0.252 0.000 1.122 276 S HN -0.111 nan 8.310 nan 0.000 0.462 277 V N 2.308 122.285 119.914 0.104 0.000 2.407 277 V HA 0.462 4.579 4.120 -0.005 0.000 0.291 277 V C -0.636 175.494 176.094 0.060 0.000 1.018 277 V CA -0.600 61.747 62.300 0.077 0.000 0.842 277 V CB 1.184 33.050 31.823 0.071 0.000 0.996 277 V HN 0.844 nan 8.190 nan 0.000 0.426 278 L N 6.295 127.543 121.223 0.042 0.000 2.307 278 L HA 0.659 4.996 4.340 -0.005 0.000 0.282 278 L C -0.636 176.246 176.870 0.020 0.000 1.051 278 L CA -0.336 54.516 54.840 0.022 0.000 0.804 278 L CB 1.471 43.524 42.059 -0.010 0.000 1.197 278 L HN 0.473 nan 8.230 nan 0.000 0.431 279 I N 2.240 122.832 120.570 0.037 0.000 2.686 279 I HA 0.287 4.454 4.170 -0.005 0.000 0.295 279 I C -0.627 175.524 176.117 0.056 0.000 1.114 279 I CA -0.499 60.821 61.300 0.032 0.000 1.038 279 I CB 2.293 40.301 38.000 0.014 0.000 1.238 279 I HN 0.449 nan 8.210 nan 0.000 0.420 280 N N 5.318 124.040 118.700 0.035 0.000 2.558 280 N HA 0.272 5.009 4.740 -0.005 0.000 0.242 280 N C -1.040 174.498 175.510 0.047 0.000 0.979 280 N CA -0.510 52.570 53.050 0.050 0.000 0.931 280 N CB 0.892 39.397 38.487 0.031 0.000 1.122 280 N HN 0.527 nan 8.380 nan 0.000 0.508 281 K N 2.376 122.819 120.400 0.072 0.000 2.123 281 K HA 0.560 4.877 4.320 -0.005 0.000 0.259 281 K C -0.030 176.602 176.600 0.054 0.000 0.960 281 K CA -0.166 56.135 56.287 0.023 0.000 0.872 281 K CB 0.652 33.094 32.500 -0.096 0.000 1.079 281 K HN 0.629 nan 8.250 nan 0.000 0.440 282 K N 0.000 120.418 120.400 0.030 0.000 2.780 282 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 282 K CA 0.000 56.307 56.287 0.034 0.000 0.838 282 K CB 0.000 32.525 32.500 0.042 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543