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 3bfd_1_B DATA FIRST_RESID 25 DATA SEQUENCE DVQQVQKKLA ALEKQSGGRL GVALINTADN SQVXLYRADE RFAMcSTSKV DATA SEQUENCE MTAAAVLKQS ETHDGILQQK MTIKKADLTN WNPVTEKYVG NTMTLAELSA DATA SEQUENCE ATLQYSDNTA MNKLLAHLGG PGNVTAFARS IGDTTFRLDR KEPELNTAIP DATA SEQUENCE GDERDTTSPL AMAKSLRKLT LGDALAGPQR AQLVDWLKGN TTGGQSIRAG DATA SEQUENCE LPAHWVVGDK TGAcXDYGTT NDIAVIWPXE DRAPLVLVTY FTQPQQDAKW DATA SEQUENCE RKDVLAAAAK IVTEGK 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.307 176.300 0.012 0.000 2.045 25 D CA 0.000 54.006 54.000 0.011 0.000 0.868 25 D CB 0.000 40.806 40.800 0.010 0.000 0.688 26 V N 0.590 120.512 119.914 0.013 0.000 2.453 26 V HA -0.294 3.825 4.120 -0.001 0.000 0.252 26 V C 2.399 178.507 176.094 0.023 0.000 1.068 26 V CA 2.289 64.599 62.300 0.017 0.000 1.070 26 V CB -0.794 31.038 31.823 0.015 0.000 0.664 26 V HN 0.551 nan 8.190 nan 0.000 0.461 27 Q N -0.637 119.176 119.800 0.021 0.000 2.123 27 Q HA -0.179 4.161 4.340 -0.001 0.000 0.199 27 Q C 2.405 178.421 176.000 0.026 0.000 0.966 27 Q CA 1.259 57.077 55.803 0.026 0.000 0.845 27 Q CB -0.102 28.649 28.738 0.021 0.000 0.907 27 Q HN 0.721 nan 8.270 nan 0.000 0.439 28 Q N -0.191 119.620 119.800 0.018 0.000 2.172 28 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 28 Q C 2.193 178.200 176.000 0.011 0.000 0.964 28 Q CA 1.033 56.844 55.803 0.013 0.000 0.855 28 Q CB 0.102 28.845 28.738 0.008 0.000 0.918 28 Q HN 0.179 nan 8.270 nan 0.000 0.444 29 V N 1.177 121.099 119.914 0.012 0.000 2.343 29 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 29 V C 2.324 178.425 176.094 0.011 0.000 1.051 29 V CA 1.600 63.903 62.300 0.005 0.000 1.036 29 V CB -0.485 31.343 31.823 0.009 0.000 0.654 29 V HN 0.357 nan 8.190 nan 0.000 0.451 30 Q N -0.071 119.756 119.800 0.045 0.000 2.084 30 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 30 Q C 2.371 178.420 176.000 0.081 0.000 0.978 30 Q CA 1.293 57.154 55.803 0.097 0.000 0.844 30 Q CB -0.384 28.421 28.738 0.111 0.000 0.898 30 Q HN 0.536 nan 8.270 nan 0.000 0.426 31 K N 1.071 121.502 120.400 0.050 0.000 2.032 31 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 31 K C 2.011 178.615 176.600 0.008 0.000 1.048 31 K CA 1.116 57.427 56.287 0.039 0.000 0.927 31 K CB -0.259 32.257 32.500 0.026 0.000 0.712 31 K HN 0.236 nan 8.250 nan 0.000 0.441 32 K N 0.791 121.182 120.400 -0.016 0.000 2.057 32 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 32 K C 2.373 178.914 176.600 -0.099 0.000 1.049 32 K CA 0.956 57.215 56.287 -0.046 0.000 0.931 32 K CB -0.225 32.248 32.500 -0.045 0.000 0.714 32 K HN 0.045 nan 8.250 nan 0.000 0.440 33 L N 0.609 121.740 121.223 -0.153 0.000 2.017 33 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 33 L C 2.657 179.279 176.870 -0.414 0.000 1.073 33 L CA 1.187 55.814 54.840 -0.354 0.000 0.745 33 L CB -0.671 41.073 42.059 -0.525 0.000 0.894 33 L HN 0.220 nan 8.230 nan 0.000 0.432 34 A N 0.070 122.778 122.820 -0.188 0.000 1.908 34 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 34 A C 2.511 180.107 177.584 0.020 0.000 1.181 34 A CA 1.901 53.970 52.037 0.053 0.000 0.627 34 A CB -0.708 18.412 19.000 0.201 0.000 0.818 34 A HN 0.425 nan 8.150 nan 0.000 0.445 35 A N -0.686 122.127 122.820 -0.011 0.000 1.930 35 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 35 A C 2.114 179.683 177.584 -0.024 0.000 1.175 35 A CA 1.642 53.676 52.037 -0.005 0.000 0.627 35 A CB -0.563 18.431 19.000 -0.010 0.000 0.815 35 A HN 0.717 nan 8.150 nan 0.000 0.443 36 L N 0.236 121.416 121.223 -0.072 0.000 2.046 36 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 36 L C 2.232 179.069 176.870 -0.055 0.000 1.077 36 L CA 2.736 57.522 54.840 -0.088 0.000 0.747 36 L CB -0.688 41.284 42.059 -0.146 0.000 0.896 36 L HN 0.608 nan 8.230 nan 0.000 0.432 37 E N -0.344 119.833 120.200 -0.040 0.000 2.031 37 E HA -0.319 4.031 4.350 -0.001 0.000 0.193 37 E C 2.298 178.973 176.600 0.125 0.000 0.994 37 E CA 1.558 58.010 56.400 0.088 0.000 0.800 37 E CB -0.204 29.589 29.700 0.154 0.000 0.752 37 E HN 0.538 nan 8.360 nan 0.000 0.447 38 K N 0.195 120.651 120.400 0.094 0.000 2.063 38 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 38 K C 2.232 178.875 176.600 0.073 0.000 1.048 38 K CA 1.909 58.249 56.287 0.088 0.000 0.928 38 K CB -0.015 32.526 32.500 0.069 0.000 0.713 38 K HN 0.196 nan 8.250 nan 0.000 0.442 39 Q N -0.031 119.798 119.800 0.048 0.000 2.167 39 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 39 Q C 2.173 178.205 176.000 0.054 0.000 0.970 39 Q CA 1.688 57.512 55.803 0.036 0.000 0.855 39 Q CB 0.040 28.783 28.738 0.007 0.000 0.911 39 Q HN 0.478 nan 8.270 nan 0.000 0.438 40 S N -0.896 114.848 115.700 0.073 0.000 2.428 40 S HA 0.000 4.470 4.470 -0.001 0.000 0.230 40 S C 1.648 176.384 174.600 0.227 0.000 1.014 40 S CA 0.789 59.066 58.200 0.128 0.000 0.957 40 S CB -0.089 63.171 63.200 0.101 0.000 0.784 40 S HN 0.537 nan 8.310 nan 0.000 0.499 41 G N 0.226 109.143 108.800 0.196 0.000 2.159 41 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.256 41 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.256 41 G C 0.366 175.371 174.900 0.175 0.000 0.977 41 G CA 0.186 45.382 45.100 0.161 0.000 0.652 41 G HN 1.160 nan 8.290 nan 0.000 0.531 42 G N -1.157 107.813 108.800 0.284 0.000 3.209 42 G HA2 0.708 4.667 3.960 -0.001 0.000 0.236 42 G HA3 0.708 4.667 3.960 -0.001 0.000 0.236 42 G C -0.469 174.526 174.900 0.158 0.000 1.329 42 G CA -0.369 44.786 45.100 0.093 0.000 1.015 42 G HN 0.562 nan 8.290 nan 0.000 0.571 43 R N -0.385 120.124 120.500 0.015 0.000 2.360 43 R HA 0.551 4.891 4.340 -0.001 0.000 0.318 43 R C -1.475 175.120 176.300 0.493 0.000 0.950 43 R CA -0.603 55.629 56.100 0.219 0.000 0.837 43 R CB 1.160 31.505 30.300 0.075 0.000 1.165 43 R HN 0.351 nan 8.270 nan 0.000 0.458 44 L N 3.486 125.065 121.223 0.593 0.000 2.309 44 L HA 0.702 5.041 4.340 -0.001 0.000 0.282 44 L C -0.565 176.620 176.870 0.525 0.000 1.036 44 L CA 0.028 55.204 54.840 0.561 0.000 0.806 44 L CB 1.961 44.215 42.059 0.325 0.000 1.220 44 L HN 0.727 nan 8.230 nan 0.000 0.429 45 G N 4.531 113.401 108.800 0.116 0.000 2.626 45 G HA2 0.630 4.590 3.960 -0.001 0.000 0.304 45 G HA3 0.630 4.590 3.960 -0.001 0.000 0.304 45 G C -1.839 172.991 174.900 -0.117 0.000 1.385 45 G CA -0.381 44.668 45.100 -0.086 0.000 0.957 45 G HN 0.545 nan 8.290 nan 0.000 0.504 46 V N 0.758 120.688 119.914 0.028 0.000 2.760 46 V HA 0.868 4.988 4.120 -0.001 0.000 0.309 46 V C -0.158 175.920 176.094 -0.028 0.000 1.077 46 V CA -0.793 61.483 62.300 -0.039 0.000 0.910 46 V CB 1.864 33.684 31.823 -0.004 0.000 1.008 46 V HN 1.264 nan 8.190 nan 0.000 0.424 47 A N 4.431 127.196 122.820 -0.092 0.000 2.414 47 A HA 0.829 5.148 4.320 -0.001 0.000 0.286 47 A C -1.564 175.971 177.584 -0.082 0.000 1.073 47 A CA -0.366 51.628 52.037 -0.071 0.000 0.727 47 A CB 1.302 20.248 19.000 -0.091 0.000 1.215 47 A HN 0.950 nan 8.150 nan 0.000 0.430 48 L N 3.615 124.805 121.223 -0.055 0.000 2.333 48 L HA 0.788 5.127 4.340 -0.001 0.000 0.280 48 L C -1.207 175.628 176.870 -0.059 0.000 1.004 48 L CA -0.331 54.472 54.840 -0.061 0.000 0.820 48 L CB 1.115 43.147 42.059 -0.045 0.000 1.247 48 L HN 0.588 nan 8.230 nan 0.000 0.416 49 I N 4.774 125.298 120.570 -0.076 0.000 2.389 49 I HA 0.356 4.526 4.170 -0.001 0.000 0.288 49 I C -0.497 175.566 176.117 -0.091 0.000 0.999 49 I CA -0.613 60.642 61.300 -0.074 0.000 1.129 49 I CB 1.605 39.559 38.000 -0.077 0.000 1.288 49 I HN 0.588 nan 8.210 nan 0.000 0.444 50 N N 4.404 123.057 118.700 -0.077 0.000 2.462 50 N HA 0.085 4.824 4.740 -0.001 0.000 0.242 50 N C 0.980 176.439 175.510 -0.086 0.000 1.010 50 N CA -0.229 52.767 53.050 -0.089 0.000 0.939 50 N CB 1.277 39.724 38.487 -0.067 0.000 1.127 50 N HN 0.705 nan 8.380 nan 0.000 0.509 51 T N 0.474 114.964 114.554 -0.108 0.000 3.163 51 T HA 0.019 4.369 4.350 -0.001 0.000 0.260 51 T C 1.522 176.181 174.700 -0.068 0.000 1.156 51 T CA 0.723 62.771 62.100 -0.088 0.000 1.072 51 T CB -0.004 68.802 68.868 -0.104 0.000 0.937 51 T HN 0.374 nan 8.240 nan 0.000 0.528 52 A N 2.671 125.449 122.820 -0.070 0.000 1.897 52 A HA 0.056 4.376 4.320 -0.001 0.000 0.215 52 A C 1.912 179.473 177.584 -0.039 0.000 1.181 52 A CA 1.375 53.381 52.037 -0.053 0.000 0.620 52 A CB -0.205 18.762 19.000 -0.056 0.000 0.821 52 A HN 0.722 nan 8.150 nan 0.000 0.443 53 D N -3.961 116.416 120.400 -0.039 0.000 2.538 53 D HA 0.084 4.724 4.640 -0.001 0.000 0.241 53 D C 0.149 176.432 176.300 -0.029 0.000 1.297 53 D CA 0.127 54.109 54.000 -0.029 0.000 0.804 53 D CB -1.424 39.362 40.800 -0.024 0.000 1.122 53 D HN 0.466 nan 8.370 nan 0.000 0.519 54 N N -0.034 118.644 118.700 -0.037 0.000 2.800 54 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 54 N C -0.527 174.964 175.510 -0.031 0.000 1.078 54 N CA 0.652 53.680 53.050 -0.036 0.000 0.804 54 N CB -1.005 37.465 38.487 -0.029 0.000 1.135 54 N HN 0.467 nan 8.380 nan 0.000 0.565 55 S N 0.121 115.802 115.700 -0.030 0.000 2.593 55 S HA 0.353 4.823 4.470 -0.001 0.000 0.269 55 S C -0.030 174.554 174.600 -0.026 0.000 1.334 55 S CA -0.181 58.005 58.200 -0.024 0.000 1.015 55 S CB 1.675 64.863 63.200 -0.020 0.000 0.912 55 S HN 0.224 nan 8.310 nan 0.000 0.541 56 Q N 0.258 120.048 119.800 -0.018 0.000 2.389 56 Q HA 0.711 5.050 4.340 -0.001 0.000 0.277 56 Q C -1.207 174.790 176.000 -0.005 0.000 1.082 56 Q CA -1.010 54.782 55.803 -0.017 0.000 0.810 56 Q CB 2.230 30.959 28.738 -0.016 0.000 1.374 56 Q HN 0.547 nan 8.270 nan 0.000 0.422 60 Y N 2.451 122.760 120.300 0.016 0.000 2.307 60 Y HA 0.425 4.976 4.550 0.002 0.000 0.323 60 Y C 0.375 176.324 175.900 0.082 0.000 1.100 60 Y CA -0.561 57.564 58.100 0.043 0.000 1.140 60 Y CB 1.331 39.813 38.460 0.037 0.000 1.159 60 Y HN 0.628 nan 8.280 nan 0.000 0.436 61 R N 2.724 123.137 120.500 -0.145 0.000 3.627 61 R HA -0.285 4.055 4.340 -0.001 0.000 0.281 61 R C 1.043 177.442 176.300 0.165 0.000 1.140 61 R CA 0.743 56.862 56.100 0.032 0.000 0.761 61 R CB -1.491 28.925 30.300 0.193 0.000 1.181 61 R HN 0.688 nan 8.270 nan 0.000 0.472 62 A N 0.251 123.125 122.820 0.090 0.000 2.125 62 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 62 A C 1.402 179.042 177.584 0.093 0.000 1.156 62 A CA 1.494 53.579 52.037 0.080 0.000 0.671 62 A CB 0.038 19.060 19.000 0.037 0.000 0.794 62 A HN 0.327 nan 8.150 nan 0.000 0.459 63 D N -0.413 120.039 120.400 0.087 0.000 2.398 63 D HA 0.094 4.734 4.640 -0.001 0.000 0.210 63 D C 0.029 176.385 176.300 0.094 0.000 1.094 63 D CA 0.031 54.077 54.000 0.075 0.000 0.839 63 D CB 0.254 41.075 40.800 0.035 0.000 0.963 63 D HN 0.580 nan 8.370 nan 0.000 0.506 64 E N 1.055 121.342 120.200 0.145 0.000 2.343 64 E HA 0.279 4.629 4.350 -0.001 0.000 0.269 64 E C 0.209 176.910 176.600 0.168 0.000 1.047 64 E CA -0.298 56.156 56.400 0.090 0.000 0.874 64 E CB 1.560 31.276 29.700 0.026 0.000 1.033 64 E HN -0.114 nan 8.360 nan 0.000 0.409 65 R N 1.663 122.163 120.500 0.001 0.000 2.410 65 R HA 0.406 4.745 4.340 -0.001 0.000 0.288 65 R C -0.826 175.416 176.300 -0.097 0.000 1.051 65 R CA -0.138 55.995 56.100 0.055 0.000 1.021 65 R CB 0.571 30.858 30.300 -0.021 0.000 1.032 65 R HN 0.318 nan 8.270 nan 0.000 0.481 66 F N 0.060 120.011 119.950 0.002 0.000 2.588 66 F HA 0.419 4.944 4.527 -0.003 0.000 0.310 66 F C 0.128 175.806 175.800 -0.204 0.000 1.082 66 F CA -1.063 56.884 58.000 -0.088 0.000 0.929 66 F CB 1.633 40.594 39.000 -0.064 0.000 1.254 66 F HN 0.513 nan 8.300 nan 0.000 0.455 67 A N 3.144 125.939 122.820 -0.042 0.000 2.477 67 A HA 0.307 4.627 4.320 -0.001 0.000 0.246 67 A C 0.813 178.244 177.584 -0.255 0.000 1.078 67 A CA -0.125 51.840 52.037 -0.121 0.000 0.770 67 A CB 0.207 19.155 19.000 -0.088 0.000 1.011 67 A HN 0.964 nan 8.150 nan 0.000 0.494 68 M N 1.210 120.668 119.600 -0.236 0.000 2.419 68 M HA 0.005 4.485 4.480 -0.001 0.000 0.264 68 M C 1.030 177.217 176.300 -0.188 0.000 1.082 68 M CA 0.542 55.678 55.300 -0.275 0.000 1.119 68 M CB -0.842 31.702 32.600 -0.093 0.000 1.398 68 M HN 0.887 nan 8.290 nan 0.000 0.453 69 c N -0.891 117.631 118.600 -0.130 0.000 0.168 69 c HA -0.267 4.302 4.570 -0.001 0.000 0.017 69 c C 2.116 176.174 174.090 -0.054 0.000 0.171 69 c CA 0.578 56.852 56.329 -0.091 0.000 0.499 69 c CB -1.805 40.625 42.510 -0.134 0.000 3.212 69 c HN 0.543 nan 8.230 nan 0.000 1.118 70 S N 0.971 116.635 115.700 -0.061 0.000 2.547 70 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 70 S C 1.636 176.250 174.600 0.023 0.000 0.980 70 S CA 1.610 59.798 58.200 -0.019 0.000 0.941 70 S CB -0.472 62.699 63.200 -0.048 0.000 0.763 70 S HN 0.982 nan 8.310 nan 0.000 0.532 71 T N 0.133 114.709 114.554 0.036 0.000 3.072 71 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 71 T C 1.801 176.600 174.700 0.165 0.000 1.127 71 T CA 1.075 63.242 62.100 0.111 0.000 1.107 71 T CB -0.456 68.528 68.868 0.194 0.000 0.910 71 T HN 0.449 nan 8.240 nan 0.000 0.513 72 S N 1.323 117.115 115.700 0.154 0.000 2.481 72 S HA 0.039 4.509 4.470 -0.001 0.000 0.231 72 S C 1.829 176.561 174.600 0.220 0.000 0.996 72 S CA 0.196 58.553 58.200 0.260 0.000 0.942 72 S CB -0.414 62.891 63.200 0.175 0.000 0.768 72 S HN 0.574 nan 8.310 nan 0.000 0.520 73 K N 0.864 121.342 120.400 0.130 0.000 2.283 73 K HA 0.052 4.372 4.320 -0.001 0.000 0.202 73 K C 1.798 178.447 176.600 0.081 0.000 1.048 73 K CA 0.971 57.310 56.287 0.086 0.000 0.948 73 K CB -0.335 32.193 32.500 0.047 0.000 0.742 73 K HN 0.278 nan 8.250 nan 0.000 0.458 74 V N 1.047 121.026 119.914 0.109 0.000 2.270 74 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 74 V C 2.225 178.378 176.094 0.098 0.000 1.043 74 V CA 1.628 63.991 62.300 0.106 0.000 1.014 74 V CB -0.318 31.576 31.823 0.118 0.000 0.645 74 V HN 0.316 nan 8.190 nan 0.000 0.447 75 M N 0.336 119.992 119.600 0.093 0.000 2.149 75 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 75 M C 2.019 178.340 176.300 0.035 0.000 1.064 75 M CA 2.102 57.416 55.300 0.022 0.000 1.102 75 M CB -0.850 31.567 32.600 -0.306 0.000 1.369 75 M HN 0.385 nan 8.290 nan 0.000 0.408 76 T N 0.185 114.778 114.554 0.064 0.000 2.737 76 T HA -0.012 4.338 4.350 -0.001 0.000 0.265 76 T C 1.799 176.479 174.700 -0.034 0.000 1.038 76 T CA 1.518 63.637 62.100 0.031 0.000 1.144 76 T CB -0.622 68.288 68.868 0.069 0.000 0.866 76 T HN 0.540 nan 8.240 nan 0.000 0.434 77 A N 1.331 124.145 122.820 -0.011 0.000 1.930 77 A HA 0.248 4.567 4.320 -0.001 0.000 0.217 77 A C 2.600 180.186 177.584 0.003 0.000 1.175 77 A CA 1.632 53.661 52.037 -0.014 0.000 0.627 77 A CB -0.957 18.038 19.000 -0.008 0.000 0.815 77 A HN 0.490 nan 8.150 nan 0.000 0.443 78 A N -0.060 122.753 122.820 -0.012 0.000 1.933 78 A HA 0.186 4.505 4.320 -0.001 0.000 0.218 78 A C 2.455 179.753 177.584 -0.478 0.000 1.175 78 A CA 1.868 53.870 52.037 -0.060 0.000 0.628 78 A CB -0.893 18.186 19.000 0.132 0.000 0.814 78 A HN 1.011 nan 8.150 nan 0.000 0.444 79 A N -0.559 121.811 122.820 -0.749 0.000 1.933 79 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 79 A C 2.204 179.488 177.584 -0.501 0.000 1.175 79 A CA 1.775 53.137 52.037 -1.125 0.000 0.628 79 A CB -0.782 17.830 19.000 -0.646 0.000 0.814 79 A HN 0.367 nan 8.150 nan 0.000 0.444 80 V N -0.030 119.739 119.914 -0.242 0.000 2.358 80 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 80 V C 2.537 178.587 176.094 -0.073 0.000 1.047 80 V CA 1.780 64.023 62.300 -0.095 0.000 1.035 80 V CB -0.723 31.075 31.823 -0.043 0.000 0.658 80 V HN 0.569 nan 8.190 nan 0.000 0.452 81 L N 0.085 121.280 121.223 -0.046 0.000 2.042 81 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 81 L C 2.633 179.483 176.870 -0.033 0.000 1.076 81 L CA 1.773 56.614 54.840 0.002 0.000 0.749 81 L CB -0.618 41.468 42.059 0.045 0.000 0.893 81 L HN 0.315 nan 8.230 nan 0.000 0.432 82 K N 0.592 120.927 120.400 -0.108 0.000 2.044 82 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 82 K C 2.030 178.623 176.600 -0.012 0.000 1.049 82 K CA 1.719 57.980 56.287 -0.044 0.000 0.927 82 K CB -0.304 32.131 32.500 -0.109 0.000 0.713 82 K HN 0.323 nan 8.250 nan 0.000 0.443 83 Q N -0.009 119.750 119.800 -0.069 0.000 2.135 83 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 83 Q C 1.990 178.007 176.000 0.029 0.000 0.981 83 Q CA 1.898 57.656 55.803 -0.076 0.000 0.856 83 Q CB -0.278 28.348 28.738 -0.186 0.000 0.902 83 Q HN 0.593 nan 8.270 nan 0.000 0.425 84 S N 0.343 116.059 115.700 0.027 0.000 2.500 84 S HA -0.153 4.316 4.470 -0.001 0.000 0.239 84 S C 1.470 176.117 174.600 0.078 0.000 0.989 84 S CA 0.923 59.162 58.200 0.064 0.000 0.951 84 S CB -0.098 63.123 63.200 0.034 0.000 0.759 84 S HN 0.329 nan 8.310 nan 0.000 0.523 85 E N 0.954 121.199 120.200 0.076 0.000 2.204 85 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 85 E C 1.914 178.564 176.600 0.083 0.000 0.989 85 E CA 1.581 58.022 56.400 0.069 0.000 0.824 85 E CB -0.052 29.687 29.700 0.066 0.000 0.756 85 E HN 0.945 nan 8.360 nan 0.000 0.477 86 T N -3.208 111.432 114.554 0.145 0.000 2.959 86 T HA 0.074 4.424 4.350 -0.001 0.000 0.254 86 T C 0.228 174.961 174.700 0.055 0.000 1.003 86 T CA -0.306 61.858 62.100 0.106 0.000 0.950 86 T CB 0.048 68.983 68.868 0.112 0.000 1.090 86 T HN -0.041 nan 8.240 nan 0.000 0.503 87 H N 2.449 121.532 119.070 0.022 0.000 2.724 87 H HA 0.590 5.145 4.556 -0.001 0.000 0.278 87 H C -0.750 174.590 175.328 0.020 0.000 1.159 87 H CA -1.433 54.630 56.048 0.024 0.000 1.254 87 H CB 0.368 30.152 29.762 0.037 0.000 1.412 87 H HN 0.236 nan 8.280 nan 0.000 0.488 88 D N 1.661 122.108 120.400 0.077 0.000 2.493 88 D HA 0.185 4.824 4.640 -0.001 0.000 0.240 88 D C 1.326 177.660 176.300 0.058 0.000 1.142 88 D CA 1.602 55.634 54.000 0.052 0.000 0.872 88 D CB 0.450 41.263 40.800 0.022 0.000 1.173 88 D HN 0.824 nan 8.370 nan 0.000 0.467 89 G N 3.461 112.288 108.800 0.045 0.000 2.166 89 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 89 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 89 G C 1.138 176.062 174.900 0.039 0.000 0.986 89 G CA 0.482 45.604 45.100 0.036 0.000 0.683 89 G HN 0.649 nan 8.290 nan 0.000 0.527 90 I N -0.060 120.545 120.570 0.058 0.000 2.335 90 I HA -0.110 4.060 4.170 -0.001 0.000 0.251 90 I C 2.569 178.679 176.117 -0.012 0.000 1.129 90 I CA 1.424 62.748 61.300 0.040 0.000 1.402 90 I CB -0.034 38.001 38.000 0.058 0.000 1.069 90 I HN 0.377 nan 8.210 nan 0.000 0.424 91 L N 0.121 121.347 121.223 0.005 0.000 2.353 91 L HA -0.174 4.166 4.340 -0.001 0.000 0.220 91 L C 1.886 178.757 176.870 0.002 0.000 1.133 91 L CA 0.586 55.431 54.840 0.009 0.000 0.798 91 L CB -0.471 41.622 42.059 0.056 0.000 0.922 91 L HN 0.354 nan 8.230 nan 0.000 0.445 92 Q N -0.622 119.179 119.800 0.002 0.000 2.319 92 Q HA 0.116 4.456 4.340 -0.001 0.000 0.202 92 Q C 0.343 176.336 176.000 -0.013 0.000 0.896 92 Q CA 0.177 55.980 55.803 0.000 0.000 0.942 92 Q CB 0.213 28.958 28.738 0.010 0.000 1.083 92 Q HN 0.513 nan 8.270 nan 0.000 0.510 93 Q N 1.150 120.935 119.800 -0.026 0.000 2.364 93 Q HA 0.099 4.439 4.340 -0.001 0.000 0.267 93 Q C -0.398 175.572 176.000 -0.049 0.000 0.999 93 Q CA 0.687 56.473 55.803 -0.028 0.000 0.886 93 Q CB 0.714 29.433 28.738 -0.030 0.000 1.243 93 Q HN -0.014 nan 8.270 nan 0.000 0.415 94 K N 2.282 122.664 120.400 -0.030 0.000 2.118 94 K HA 0.552 4.872 4.320 -0.001 0.000 0.254 94 K C -0.517 176.063 176.600 -0.033 0.000 0.961 94 K CA -0.311 55.954 56.287 -0.037 0.000 0.876 94 K CB 1.318 33.807 32.500 -0.017 0.000 1.077 94 K HN 0.446 nan 8.250 nan 0.000 0.440 95 M N 1.058 120.631 119.600 -0.046 0.000 2.457 95 M HA 0.237 4.717 4.480 -0.001 0.000 0.300 95 M C -0.802 175.480 176.300 -0.029 0.000 1.141 95 M CA -0.731 54.549 55.300 -0.033 0.000 0.901 95 M CB 2.597 35.169 32.600 -0.046 0.000 1.687 95 M HN 0.518 nan 8.290 nan 0.000 0.449 96 T N 3.538 118.086 114.554 -0.010 0.000 2.856 96 T HA 0.457 4.806 4.350 -0.001 0.000 0.292 96 T C -0.143 174.556 174.700 -0.002 0.000 0.980 96 T CA -0.353 61.747 62.100 -0.000 0.000 1.091 96 T CB 0.564 69.436 68.868 0.008 0.000 0.936 96 T HN 0.302 nan 8.240 nan 0.000 0.503 97 I N 3.681 124.257 120.570 0.010 0.000 2.312 97 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 97 I C 0.351 176.479 176.117 0.018 0.000 1.008 97 I CA -0.621 60.686 61.300 0.012 0.000 1.226 97 I CB 0.993 39.012 38.000 0.032 0.000 1.371 97 I HN 0.503 nan 8.210 nan 0.000 0.468 98 K N 4.497 124.903 120.400 0.011 0.000 2.156 98 K HA 0.325 4.645 4.320 -0.001 0.000 0.254 98 K C 0.882 177.487 176.600 0.008 0.000 0.950 98 K CA -0.747 55.546 56.287 0.010 0.000 0.849 98 K CB 2.322 34.827 32.500 0.009 0.000 1.100 98 K HN 0.327 nan 8.250 nan 0.000 0.434 99 K N 1.449 121.853 120.400 0.006 0.000 2.218 99 K HA -0.197 4.123 4.320 -0.001 0.000 0.205 99 K C 1.448 178.052 176.600 0.006 0.000 1.046 99 K CA 1.667 57.956 56.287 0.004 0.000 0.933 99 K CB -0.027 32.474 32.500 0.002 0.000 0.728 99 K HN 0.709 nan 8.250 nan 0.000 0.454 100 A N 0.765 123.589 122.820 0.008 0.000 2.066 100 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 100 A C 1.361 178.952 177.584 0.012 0.000 1.157 100 A CA 1.341 53.384 52.037 0.010 0.000 0.670 100 A CB -0.096 18.910 19.000 0.009 0.000 0.804 100 A HN 0.308 nan 8.150 nan 0.000 0.453 101 D N 0.037 120.443 120.400 0.010 0.000 2.234 101 D HA 0.035 4.675 4.640 -0.001 0.000 0.205 101 D C 0.700 177.008 176.300 0.013 0.000 0.962 101 D CA 0.187 54.194 54.000 0.011 0.000 0.855 101 D CB -0.206 40.597 40.800 0.006 0.000 0.951 101 D HN 0.385 nan 8.370 nan 0.000 0.500 102 L N 1.475 122.704 121.223 0.010 0.000 2.573 102 L HA -0.045 4.294 4.340 -0.001 0.000 0.290 102 L C 1.497 178.383 176.870 0.028 0.000 1.247 102 L CA 0.373 55.219 54.840 0.012 0.000 0.876 102 L CB 0.146 42.208 42.059 0.004 0.000 1.123 102 L HN 0.115 nan 8.230 nan 0.000 0.505 103 T N -1.874 112.706 114.554 0.043 0.000 2.602 103 T HA 0.190 4.539 4.350 -0.001 0.000 0.235 103 T C 0.899 175.658 174.700 0.099 0.000 0.882 103 T CA -0.250 61.892 62.100 0.070 0.000 1.123 103 T CB 0.501 69.421 68.868 0.087 0.000 1.662 103 T HN 0.626 nan 8.240 nan 0.000 0.536 104 N N -0.569 118.218 118.700 0.144 0.000 2.412 104 N HA 0.005 4.745 4.740 -0.001 0.000 0.184 104 N C -0.080 175.640 175.510 0.350 0.000 1.101 104 N CA -0.107 53.059 53.050 0.193 0.000 0.881 104 N CB 0.262 38.849 38.487 0.166 0.000 0.969 104 N HN 0.756 nan 8.380 nan 0.000 0.459 105 W N 1.291 122.616 121.300 0.041 0.000 2.957 105 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 105 W C -1.553 174.987 176.519 0.035 0.000 1.039 105 W CA -0.516 56.856 57.345 0.046 0.000 1.257 105 W CB 0.877 30.371 29.460 0.057 0.000 1.238 105 W HN -0.121 nan 8.180 nan 0.000 0.406 106 N N 7.014 125.488 118.700 -0.376 0.000 2.642 106 N HA 0.103 4.842 4.740 -0.001 0.000 0.308 106 N C -1.778 173.451 175.510 -0.469 0.000 1.914 106 N CA -0.916 51.942 53.050 -0.319 0.000 0.893 106 N CB 0.872 39.271 38.487 -0.148 0.000 1.322 106 N HN 0.252 nan 8.380 nan 0.000 0.490 107 P HA -0.137 nan 4.420 nan 0.000 0.216 107 P C 1.229 178.303 177.300 -0.377 0.000 1.150 107 P CA 1.091 63.812 63.100 -0.632 0.000 0.843 107 P CB 0.708 32.018 31.700 -0.651 0.000 0.787 108 V N -0.169 119.570 119.914 -0.291 0.000 2.806 108 V HA -0.076 4.043 4.120 -0.001 0.000 0.239 108 V C 2.830 178.926 176.094 0.004 0.000 1.113 108 V CA 1.974 64.172 62.300 -0.170 0.000 1.137 108 V CB -1.564 30.149 31.823 -0.184 0.000 0.865 108 V HN 0.183 nan 8.190 nan 0.000 0.482 109 T N 0.453 114.981 114.554 -0.043 0.000 2.881 109 T HA -0.258 4.092 4.350 -0.001 0.000 0.270 109 T C 1.615 176.344 174.700 0.047 0.000 1.068 109 T CA 1.734 63.846 62.100 0.021 0.000 1.131 109 T CB -0.502 68.340 68.868 -0.042 0.000 0.871 109 T HN 0.780 nan 8.240 nan 0.000 0.479 110 E N 1.765 121.942 120.200 -0.039 0.000 2.265 110 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 110 E C 1.778 178.349 176.600 -0.049 0.000 0.996 110 E CA 0.832 57.201 56.400 -0.053 0.000 0.832 110 E CB -0.337 29.301 29.700 -0.104 0.000 0.756 110 E HN 0.512 nan 8.360 nan 0.000 0.491 111 K N -0.479 119.893 120.400 -0.048 0.000 2.444 111 K HA 0.021 4.341 4.320 -0.001 0.000 0.193 111 K C 0.101 176.521 176.600 -0.300 0.000 1.024 111 K CA 0.367 56.550 56.287 -0.174 0.000 1.077 111 K CB 0.220 32.573 32.500 -0.246 0.000 0.833 111 K HN 0.233 nan 8.250 nan 0.000 0.517 112 Y N -0.100 120.156 120.300 -0.074 0.000 2.588 112 Y HA 0.124 4.674 4.550 -0.001 0.000 0.247 112 Y C 0.148 176.020 175.900 -0.046 0.000 1.157 112 Y CA -0.757 57.309 58.100 -0.057 0.000 1.215 112 Y CB 0.706 39.131 38.460 -0.058 0.000 1.245 112 Y HN -0.306 nan 8.280 nan 0.000 0.534 113 V N 1.392 121.343 119.914 0.061 0.000 2.539 113 V HA 0.151 4.270 4.120 -0.001 0.000 0.300 113 V C 1.285 177.391 176.094 0.021 0.000 1.019 113 V CA 1.699 64.018 62.300 0.031 0.000 1.160 113 V CB -0.124 31.700 31.823 0.002 0.000 0.901 113 V HN 0.767 nan 8.190 nan 0.000 0.481 114 G N 3.698 112.514 108.800 0.027 0.000 2.194 114 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.236 114 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.236 114 G C 0.011 174.929 174.900 0.030 0.000 0.987 114 G CA 0.298 45.410 45.100 0.019 0.000 0.635 114 G HN 0.696 nan 8.290 nan 0.000 0.520 115 N N -0.610 118.126 118.700 0.060 0.000 3.100 115 N HA 0.769 5.509 4.740 -0.001 0.000 0.344 115 N C 0.040 175.605 175.510 0.092 0.000 1.413 115 N CA 0.105 53.205 53.050 0.082 0.000 0.752 115 N CB 1.080 39.637 38.487 0.116 0.000 1.519 115 N HN 0.400 nan 8.380 nan 0.000 0.620 116 T N -1.954 112.659 114.554 0.099 0.000 2.942 116 T HA 0.768 5.117 4.350 -0.001 0.000 0.289 116 T C -0.646 174.040 174.700 -0.024 0.000 1.044 116 T CA -0.725 61.394 62.100 0.032 0.000 1.023 116 T CB 0.969 69.846 68.868 0.015 0.000 1.123 116 T HN 0.234 nan 8.240 nan 0.000 0.512 117 M N 2.019 121.533 119.600 -0.143 0.000 2.446 117 M HA 0.410 4.890 4.480 -0.001 0.000 0.294 117 M C 0.070 176.266 176.300 -0.172 0.000 1.158 117 M CA -0.842 54.284 55.300 -0.290 0.000 0.899 117 M CB 2.924 35.236 32.600 -0.481 0.000 1.687 117 M HN 1.025 nan 8.290 nan 0.000 0.455 118 T N -0.915 113.553 114.554 -0.143 0.000 2.849 118 T HA 0.414 4.763 4.350 -0.001 0.000 0.284 118 T C 1.092 175.718 174.700 -0.123 0.000 1.004 118 T CA -0.802 61.240 62.100 -0.097 0.000 1.021 118 T CB 0.758 69.598 68.868 -0.048 0.000 1.013 118 T HN 0.661 nan 8.240 nan 0.000 0.527 119 L N 0.810 121.959 121.223 -0.123 0.000 2.191 119 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 119 L C 3.104 179.916 176.870 -0.096 0.000 1.103 119 L CA 1.406 56.151 54.840 -0.158 0.000 0.769 119 L CB -0.979 40.943 42.059 -0.228 0.000 0.908 119 L HN 0.949 nan 8.230 nan 0.000 0.438 120 A N 0.139 122.957 122.820 -0.004 0.000 1.873 120 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 120 A C 2.165 179.757 177.584 0.013 0.000 1.186 120 A CA 1.438 53.561 52.037 0.143 0.000 0.616 120 A CB -0.338 18.789 19.000 0.211 0.000 0.823 120 A HN 0.431 nan 8.150 nan 0.000 0.442 121 E N -0.102 120.066 120.200 -0.053 0.000 2.077 121 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 121 E C 1.940 178.412 176.600 -0.214 0.000 0.989 121 E CA 1.079 57.406 56.400 -0.122 0.000 0.800 121 E CB -0.298 29.293 29.700 -0.181 0.000 0.746 121 E HN 0.605 nan 8.360 nan 0.000 0.452 122 L N 0.750 121.837 121.223 -0.226 0.000 2.046 122 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 122 L C 2.520 179.225 176.870 -0.276 0.000 1.077 122 L CA 0.863 55.567 54.840 -0.227 0.000 0.747 122 L CB -0.244 41.700 42.059 -0.191 0.000 0.896 122 L HN 0.058 nan 8.230 nan 0.000 0.432 123 S N -0.101 115.368 115.700 -0.384 0.000 2.368 123 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 123 S C 2.198 176.268 174.600 -0.883 0.000 1.029 123 S CA 1.160 58.979 58.200 -0.636 0.000 0.988 123 S CB -0.297 62.369 63.200 -0.889 0.000 0.838 123 S HN 0.494 nan 8.310 nan 0.000 0.462 124 A N 1.691 123.957 122.820 -0.924 0.000 1.902 124 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 124 A C 2.365 179.790 177.584 -0.265 0.000 1.181 124 A CA 1.712 53.299 52.037 -0.750 0.000 0.623 124 A CB -1.127 17.702 19.000 -0.285 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 A N -1.573 121.148 122.820 -0.166 0.000 1.877 125 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 125 A C 2.385 179.982 177.584 0.022 0.000 1.186 125 A CA 2.430 54.461 52.037 -0.011 0.000 0.620 125 A CB -1.261 17.683 19.000 -0.093 0.000 0.822 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 T N -0.781 113.724 114.554 -0.082 0.000 2.904 126 T HA 0.047 4.396 4.350 -0.001 0.000 0.267 126 T C 1.726 176.408 174.700 -0.030 0.000 1.059 126 T CA 1.248 63.328 62.100 -0.032 0.000 1.137 126 T CB -0.334 68.495 68.868 -0.066 0.000 0.879 126 T HN 0.352 nan 8.240 nan 0.000 0.467 127 L N 0.049 121.200 121.223 -0.121 0.000 2.127 127 L HA 0.078 4.418 4.340 -0.001 0.000 0.203 127 L C 2.672 179.518 176.870 -0.039 0.000 1.080 127 L CA 1.067 55.857 54.840 -0.082 0.000 0.768 127 L CB -0.277 41.694 42.059 -0.146 0.000 0.924 127 L HN 0.267 nan 8.230 nan 0.000 0.444 128 Q N -1.741 118.026 119.800 -0.053 0.000 2.402 128 Q HA -0.007 4.333 4.340 -0.001 0.000 0.206 128 Q C 0.685 176.485 176.000 -0.334 0.000 0.919 128 Q CA 0.736 56.451 55.803 -0.146 0.000 0.923 128 Q CB 0.527 29.186 28.738 -0.131 0.000 1.048 128 Q HN 0.491 nan 8.270 nan 0.000 0.515 129 Y N -1.352 118.984 120.300 0.059 0.000 2.563 129 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 129 Y C 0.657 176.706 175.900 0.249 0.000 1.126 129 Y CA -0.237 57.947 58.100 0.141 0.000 1.231 129 Y CB 1.301 39.816 38.460 0.092 0.000 1.288 129 Y HN -0.156 nan 8.280 nan 0.000 0.537 130 S N 1.590 117.441 115.700 0.251 0.000 3.587 130 S HA -0.222 4.248 4.470 -0.001 0.000 0.337 130 S C -0.127 174.692 174.600 0.365 0.000 1.119 130 S CA 0.618 58.950 58.200 0.222 0.000 0.976 130 S CB -1.274 62.008 63.200 0.137 0.000 0.922 130 S HN 0.571 nan 8.310 nan 0.000 0.503 131 D N 0.860 121.429 120.400 0.282 0.000 2.472 131 D HA 0.068 4.708 4.640 -0.001 0.000 0.248 131 D C 1.251 177.653 176.300 0.170 0.000 1.174 131 D CA 0.040 54.156 54.000 0.192 0.000 0.883 131 D CB 0.366 41.181 40.800 0.026 0.000 1.149 131 D HN 0.395 nan 8.370 nan 0.000 0.488 132 N N 2.141 120.977 118.700 0.228 0.000 2.270 132 N HA -0.093 4.646 4.740 -0.001 0.000 0.181 132 N C 1.501 177.060 175.510 0.081 0.000 1.016 132 N CA 0.810 53.953 53.050 0.156 0.000 0.870 132 N CB 0.009 38.613 38.487 0.195 0.000 0.979 132 N HN 0.421 nan 8.380 nan 0.000 0.431 133 T N 0.633 115.218 114.554 0.053 0.000 2.857 133 T HA 0.017 4.367 4.350 -0.001 0.000 0.266 133 T C 1.951 176.648 174.700 -0.004 0.000 1.048 133 T CA 1.126 63.237 62.100 0.018 0.000 1.139 133 T CB -0.232 68.634 68.868 -0.003 0.000 0.874 133 T HN 0.286 nan 8.240 nan 0.000 0.455 134 A N 1.660 124.468 122.820 -0.020 0.000 1.908 134 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 134 A C 2.237 179.799 177.584 -0.036 0.000 1.181 134 A CA 1.975 53.980 52.037 -0.053 0.000 0.627 134 A CB -0.690 18.265 19.000 -0.075 0.000 0.818 134 A HN 0.427 nan 8.150 nan 0.000 0.445 135 M N 0.730 120.327 119.600 -0.004 0.000 2.080 135 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 135 M C 1.368 177.677 176.300 0.015 0.000 1.068 135 M CA 2.139 57.444 55.300 0.008 0.000 1.109 135 M CB -0.905 31.716 32.600 0.035 0.000 1.342 135 M HN 0.384 nan 8.290 nan 0.000 0.405 136 N N 0.300 119.013 118.700 0.021 0.000 2.223 136 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 136 N C 1.547 177.067 175.510 0.018 0.000 1.016 136 N CA 1.136 54.201 53.050 0.024 0.000 0.863 136 N CB -0.362 38.141 38.487 0.026 0.000 0.983 136 N HN 0.449 nan 8.380 nan 0.000 0.429 137 K N 0.844 121.246 120.400 0.003 0.000 2.057 137 K HA -0.004 4.316 4.320 -0.001 0.000 0.207 137 K C 2.115 178.726 176.600 0.018 0.000 1.049 137 K CA 0.565 56.851 56.287 -0.001 0.000 0.931 137 K CB -0.450 32.029 32.500 -0.034 0.000 0.714 137 K HN 0.250 nan 8.250 nan 0.000 0.440 138 L N 0.907 122.132 121.223 0.002 0.000 2.083 138 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 138 L C 2.500 179.412 176.870 0.071 0.000 1.083 138 L CA 0.936 55.790 54.840 0.024 0.000 0.752 138 L CB -0.519 41.529 42.059 -0.018 0.000 0.899 138 L HN 0.122 nan 8.230 nan 0.000 0.433 139 L N -0.402 120.849 121.223 0.046 0.000 2.046 139 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 139 L C 2.905 179.798 176.870 0.038 0.000 1.077 139 L CA 1.113 55.980 54.840 0.044 0.000 0.747 139 L CB -0.724 41.360 42.059 0.041 0.000 0.896 139 L HN 0.240 nan 8.230 nan 0.000 0.432 140 A N -0.303 122.543 122.820 0.043 0.000 1.877 140 A HA -0.307 4.013 4.320 -0.001 0.000 0.216 140 A C 2.124 179.728 177.584 0.035 0.000 1.186 140 A CA 2.020 54.077 52.037 0.034 0.000 0.620 140 A CB -0.879 18.142 19.000 0.035 0.000 0.822 140 A HN 0.555 nan 8.150 nan 0.000 0.443 141 H N -0.051 119.005 119.070 -0.022 0.000 2.319 141 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 141 H C 1.592 176.899 175.328 -0.035 0.000 1.092 141 H CA 2.046 58.075 56.048 -0.031 0.000 1.302 141 H CB -0.312 29.424 29.762 -0.043 0.000 1.373 141 H HN 0.352 nan 8.280 nan 0.000 0.497 142 L N -0.898 120.253 121.223 -0.119 0.000 2.376 142 L HA 0.083 4.423 4.340 -0.001 0.000 0.219 142 L C 1.711 178.512 176.870 -0.115 0.000 1.133 142 L CA 0.751 55.498 54.840 -0.156 0.000 0.816 142 L CB -0.049 41.994 42.059 -0.028 0.000 0.933 142 L HN 0.741 nan 8.230 nan 0.000 0.449 143 G N -0.588 108.166 108.800 -0.077 0.000 2.134 143 G HA2 0.014 3.973 3.960 -0.001 0.000 0.209 143 G HA3 0.014 3.973 3.960 -0.001 0.000 0.209 143 G C 0.473 175.367 174.900 -0.009 0.000 0.993 143 G CA -0.148 44.925 45.100 -0.045 0.000 0.669 143 G HN 0.854 nan 8.290 nan 0.000 0.519 144 G N -1.661 107.142 108.800 0.006 0.000 2.515 144 G HA2 0.340 4.300 3.960 -0.001 0.000 0.686 144 G HA3 0.340 4.300 3.960 -0.001 0.000 0.686 144 G C -1.191 173.736 174.900 0.044 0.000 1.274 144 G CA 0.125 45.240 45.100 0.024 0.000 0.874 144 G HN 0.411 nan 8.290 nan 0.000 0.631 145 P HA -0.053 nan 4.420 nan 0.000 0.216 145 P C 2.136 179.499 177.300 0.104 0.000 1.150 145 P CA 2.275 65.425 63.100 0.083 0.000 0.843 145 P CB -0.061 31.675 31.700 0.061 0.000 0.787 146 G N -0.465 108.381 108.800 0.075 0.000 2.475 146 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.220 146 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.220 146 G C 1.419 176.377 174.900 0.096 0.000 1.125 146 G CA 1.020 46.168 45.100 0.080 0.000 0.755 146 G HN 0.278 nan 8.290 nan 0.000 0.565 147 N N -0.298 118.451 118.700 0.081 0.000 2.396 147 N HA -0.011 4.728 4.740 -0.001 0.000 0.180 147 N C 2.105 177.692 175.510 0.129 0.000 1.028 147 N CA 0.670 53.768 53.050 0.081 0.000 0.893 147 N CB 0.067 38.575 38.487 0.034 0.000 0.967 147 N HN 0.237 nan 8.380 nan 0.000 0.440 148 V N -0.198 119.810 119.914 0.158 0.000 2.407 148 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 148 V C 1.990 178.249 176.094 0.276 0.000 1.041 148 V CA 1.574 64.001 62.300 0.213 0.000 1.040 148 V CB -0.799 31.175 31.823 0.251 0.000 0.671 148 V HN 0.313 nan 8.190 nan 0.000 0.455 149 T N 0.751 115.503 114.554 0.329 0.000 2.788 149 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 149 T C 2.064 176.882 174.700 0.197 0.000 1.044 149 T CA 1.667 63.981 62.100 0.357 0.000 1.139 149 T CB -0.381 68.637 68.868 0.249 0.000 0.867 149 T HN 0.555 nan 8.240 nan 0.000 0.454 150 A N 0.982 123.895 122.820 0.155 0.000 1.930 150 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 150 A C 1.990 179.637 177.584 0.105 0.000 1.175 150 A CA 1.207 53.310 52.037 0.109 0.000 0.627 150 A CB -0.881 18.178 19.000 0.099 0.000 0.815 150 A HN 0.492 nan 8.150 nan 0.000 0.443 151 F N 1.230 121.176 119.950 -0.006 0.000 2.134 151 F HA -0.045 4.482 4.527 0.000 0.000 0.299 151 F C 2.460 178.216 175.800 -0.074 0.000 1.097 151 F CA 1.027 59.004 58.000 -0.039 0.000 1.264 151 F CB -0.624 38.343 39.000 -0.055 0.000 1.001 151 F HN 0.243 nan 8.300 nan 0.000 0.479 152 A N 1.177 123.855 122.820 -0.236 0.000 1.908 152 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 152 A C 2.345 179.779 177.584 -0.250 0.000 1.181 152 A CA 1.727 53.539 52.037 -0.374 0.000 0.627 152 A CB -0.679 18.139 19.000 -0.304 0.000 0.818 152 A HN 0.375 nan 8.150 nan 0.000 0.445 153 R N 0.351 120.786 120.500 -0.107 0.000 2.096 153 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 153 R C 2.545 178.776 176.300 -0.115 0.000 1.127 153 R CA 1.618 57.678 56.100 -0.067 0.000 0.968 153 R CB -1.158 29.140 30.300 -0.004 0.000 0.861 153 R HN 0.758 nan 8.270 nan 0.000 0.440 154 S N 1.255 116.857 115.700 -0.163 0.000 2.447 154 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 154 S C 1.934 176.405 174.600 -0.214 0.000 1.006 154 S CA 1.077 59.185 58.200 -0.153 0.000 0.957 154 S CB -0.489 62.647 63.200 -0.106 0.000 0.773 154 S HN 0.533 nan 8.310 nan 0.000 0.507 155 I N -2.908 117.456 120.570 -0.344 0.000 3.875 155 I HA 0.578 4.747 4.170 -0.001 0.000 0.329 155 I C 1.348 177.359 176.117 -0.176 0.000 1.295 155 I CA 0.156 61.282 61.300 -0.290 0.000 1.129 155 I CB -0.322 37.422 38.000 -0.427 0.000 1.008 155 I HN 0.367 nan 8.210 nan 0.000 0.413 156 G N 1.481 110.197 108.800 -0.139 0.000 2.159 156 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.227 156 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.227 156 G C -0.241 174.622 174.900 -0.062 0.000 0.986 156 G CA 0.181 45.232 45.100 -0.082 0.000 0.651 156 G HN 0.543 nan 8.290 nan 0.000 0.523 157 D N 1.434 121.787 120.400 -0.078 0.000 2.380 157 D HA 0.482 5.122 4.640 -0.001 0.000 0.230 157 D C 1.636 177.949 176.300 0.023 0.000 1.154 157 D CA 0.490 54.477 54.000 -0.023 0.000 0.859 157 D CB 0.754 41.531 40.800 -0.038 0.000 1.045 157 D HN 0.258 nan 8.370 nan 0.000 0.495 158 T N -0.251 114.325 114.554 0.036 0.000 3.145 158 T HA 0.094 4.444 4.350 -0.001 0.000 0.255 158 T C 1.167 175.909 174.700 0.070 0.000 1.039 158 T CA -0.027 62.101 62.100 0.047 0.000 0.928 158 T CB 0.309 69.192 68.868 0.025 0.000 1.029 158 T HN 0.191 nan 8.240 nan 0.000 0.554 159 T N 0.783 115.398 114.554 0.101 0.000 3.056 159 T HA 0.297 4.646 4.350 -0.001 0.000 0.241 159 T C 0.183 174.967 174.700 0.141 0.000 1.006 159 T CA -0.507 61.656 62.100 0.104 0.000 1.115 159 T CB -0.253 68.677 68.868 0.103 0.000 0.939 159 T HN 0.461 nan 8.240 nan 0.000 0.462 160 F N 5.014 124.988 119.950 0.041 0.000 2.629 160 F HA 0.228 4.754 4.527 -0.002 0.000 0.369 160 F C 0.541 176.367 175.800 0.044 0.000 1.125 160 F CA -0.406 57.625 58.000 0.053 0.000 1.330 160 F CB 0.360 39.393 39.000 0.054 0.000 1.071 160 F HN 0.085 nan 8.300 nan 0.000 0.595 161 R N 5.930 126.063 120.500 -0.613 0.000 2.522 161 R HA 0.595 4.934 4.340 -0.001 0.000 0.273 161 R C -2.523 173.449 176.300 -0.548 0.000 1.133 161 R CA -1.139 54.760 56.100 -0.335 0.000 0.969 161 R CB 0.948 31.173 30.300 -0.125 0.000 1.235 161 R HN 0.638 nan 8.270 nan 0.000 0.433 162 L N 2.840 123.914 121.223 -0.249 0.000 2.305 162 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 162 L C -0.335 176.518 176.870 -0.028 0.000 1.013 162 L CA 0.135 54.898 54.840 -0.128 0.000 0.819 162 L CB 1.623 43.750 42.059 0.113 0.000 1.227 162 L HN 0.842 nan 8.230 nan 0.000 0.417 163 D N 3.471 123.845 120.400 -0.043 0.000 2.469 163 D HA 0.179 4.819 4.640 -0.001 0.000 0.240 163 D C 0.260 176.559 176.300 -0.001 0.000 1.087 163 D CA 0.233 54.224 54.000 -0.016 0.000 0.876 163 D CB 1.117 41.898 40.800 -0.032 0.000 1.160 163 D HN 0.449 nan 8.370 nan 0.000 0.497 164 R N 0.662 121.160 120.500 -0.002 0.000 2.905 164 R HA 0.416 4.755 4.340 -0.001 0.000 0.260 164 R C -0.126 176.186 176.300 0.020 0.000 1.086 164 R CA -0.791 55.315 56.100 0.009 0.000 0.978 164 R CB 2.076 32.379 30.300 0.005 0.000 1.215 164 R HN -0.114 nan 8.270 nan 0.000 0.480 165 K N 0.193 120.608 120.400 0.025 0.000 2.526 165 K HA 0.360 4.680 4.320 -0.001 0.000 0.256 165 K C -0.478 176.143 176.600 0.034 0.000 1.035 165 K CA -0.886 55.421 56.287 0.032 0.000 1.011 165 K CB 0.567 33.087 32.500 0.032 0.000 1.343 165 K HN 0.175 nan 8.250 nan 0.000 0.510 166 E N 1.402 121.627 120.200 0.041 0.000 2.331 166 E HA 0.099 4.449 4.350 -0.001 0.000 0.272 166 E C -1.805 174.826 176.600 0.050 0.000 1.036 166 E CA -2.034 54.396 56.400 0.050 0.000 0.864 166 E CB 1.342 31.080 29.700 0.064 0.000 1.035 166 E HN 0.470 nan 8.360 nan 0.000 0.408 167 P HA 0.129 nan 4.420 nan 0.000 0.267 167 P C 0.244 177.571 177.300 0.045 0.000 1.289 167 P CA 0.180 63.314 63.100 0.057 0.000 0.866 167 P CB 0.684 32.426 31.700 0.070 0.000 1.309 168 E N 1.158 121.380 120.200 0.037 0.000 2.160 168 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 168 E C 1.762 178.376 176.600 0.024 0.000 0.991 168 E CA 1.127 57.545 56.400 0.030 0.000 0.810 168 E CB -1.242 28.471 29.700 0.023 0.000 0.742 168 E HN 0.310 nan 8.360 nan 0.000 0.466 169 L N -1.110 120.124 121.223 0.018 0.000 2.642 169 L HA -0.012 4.327 4.340 -0.001 0.000 0.236 169 L C 0.769 177.641 176.870 0.004 0.000 1.169 169 L CA 1.468 56.309 54.840 0.003 0.000 0.851 169 L CB -0.668 41.390 42.059 -0.002 0.000 0.968 169 L HN -0.046 nan 8.230 nan 0.000 0.453 170 N N -0.374 118.341 118.700 0.026 0.000 2.336 170 N HA -0.059 4.681 4.740 -0.001 0.000 0.189 170 N C 1.578 177.132 175.510 0.073 0.000 1.113 170 N CA 0.664 53.739 53.050 0.042 0.000 0.858 170 N CB 0.004 38.526 38.487 0.059 0.000 0.970 170 N HN 0.623 nan 8.380 nan 0.000 0.471 171 T N -1.133 113.461 114.554 0.066 0.000 2.737 171 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 171 T C 1.475 176.271 174.700 0.159 0.000 1.040 171 T CA 0.894 63.057 62.100 0.105 0.000 1.142 171 T CB -0.539 68.373 68.868 0.074 0.000 0.861 171 T HN 0.210 nan 8.240 nan 0.000 0.456 172 A N 0.946 123.806 122.820 0.067 0.000 2.665 172 A HA -0.139 4.181 4.320 -0.001 0.000 0.301 172 A C 0.401 177.907 177.584 -0.130 0.000 1.509 172 A CA 0.734 52.777 52.037 0.011 0.000 0.789 172 A CB -2.653 16.393 19.000 0.076 0.000 1.024 172 A HN 0.782 nan 8.150 nan 0.000 0.460 173 I N 0.292 120.775 120.570 -0.146 0.000 2.598 173 I HA 0.146 4.316 4.170 -0.001 0.000 0.284 173 I C -1.716 174.157 176.117 -0.406 0.000 1.140 173 I CA -1.679 59.418 61.300 -0.338 0.000 1.420 173 I CB 0.420 38.353 38.000 -0.112 0.000 1.387 173 I HN 0.132 nan 8.210 nan 0.000 0.553 174 P HA 0.011 nan 4.420 nan 0.000 0.262 174 P C 0.828 177.982 177.300 -0.243 0.000 1.182 174 P CA 0.762 63.627 63.100 -0.391 0.000 0.761 174 P CB 0.586 32.053 31.700 -0.390 0.000 0.795 175 G N 2.056 110.733 108.800 -0.204 0.000 2.225 175 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.254 175 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.254 175 G C 0.155 174.980 174.900 -0.124 0.000 0.988 175 G CA 0.008 45.020 45.100 -0.147 0.000 0.625 175 G HN 0.628 nan 8.290 nan 0.000 0.527 176 D N 0.787 121.106 120.400 -0.135 0.000 2.277 176 D HA 0.445 5.085 4.640 -0.001 0.000 0.249 176 D C 1.302 177.542 176.300 -0.100 0.000 1.134 176 D CA -0.320 53.618 54.000 -0.103 0.000 0.863 176 D CB 0.647 41.389 40.800 -0.096 0.000 1.143 176 D HN 0.439 nan 8.370 nan 0.000 0.458 177 E N 2.281 122.432 120.200 -0.081 0.000 2.478 177 E HA 0.032 4.382 4.350 -0.001 0.000 0.194 177 E C 0.273 176.825 176.600 -0.079 0.000 1.045 177 E CA -0.020 56.334 56.400 -0.077 0.000 0.868 177 E CB 0.461 30.125 29.700 -0.060 0.000 0.885 177 E HN 0.281 nan 8.360 nan 0.000 0.505 178 R N 2.049 122.506 120.500 -0.073 0.000 2.585 178 R HA -0.043 4.296 4.340 -0.001 0.000 0.275 178 R C -0.170 176.071 176.300 -0.099 0.000 1.018 178 R CA 0.358 56.413 56.100 -0.075 0.000 1.072 178 R CB 0.148 30.416 30.300 -0.053 0.000 0.953 178 R HN 0.095 nan 8.270 nan 0.000 0.419 179 D N 0.602 120.924 120.400 -0.131 0.000 2.689 179 D HA -0.166 4.474 4.640 -0.001 0.000 0.237 179 D C -0.078 176.108 176.300 -0.191 0.000 1.148 179 D CA 1.739 55.633 54.000 -0.178 0.000 0.656 179 D CB -0.941 39.792 40.800 -0.112 0.000 1.050 179 D HN 0.746 nan 8.370 nan 0.000 0.426 180 T N -3.930 110.507 114.554 -0.195 0.000 2.888 180 T HA 0.788 5.137 4.350 -0.001 0.000 0.288 180 T C 0.013 174.645 174.700 -0.112 0.000 1.063 180 T CA -0.405 61.619 62.100 -0.127 0.000 1.010 180 T CB 3.650 72.475 68.868 -0.073 0.000 1.214 180 T HN 0.077 nan 8.240 nan 0.000 0.533 181 T N -0.347 114.231 114.554 0.041 0.000 2.700 181 T HA 0.584 4.933 4.350 -0.001 0.000 0.307 181 T C -1.300 173.564 174.700 0.273 0.000 1.580 181 T CA -0.187 61.996 62.100 0.139 0.000 0.992 181 T CB 1.031 70.021 68.868 0.204 0.000 1.577 181 T HN 1.332 nan 8.240 nan 0.000 0.496 182 S N 1.224 117.071 115.700 0.246 0.000 2.651 182 S HA 0.627 5.097 4.470 -0.001 0.000 0.291 182 S C -2.128 172.578 174.600 0.176 0.000 1.141 182 S CA -1.166 57.192 58.200 0.263 0.000 1.027 182 S CB 1.466 64.765 63.200 0.164 0.000 1.043 182 S HN 0.480 nan 8.310 nan 0.000 0.530 183 P HA -0.060 nan 4.420 nan 0.000 0.216 183 P C 1.620 178.851 177.300 -0.114 0.000 1.153 183 P CA 0.450 63.426 63.100 -0.207 0.000 0.848 183 P CB 0.003 31.574 31.700 -0.216 0.000 0.787 184 L N -0.405 120.802 121.223 -0.026 0.000 2.093 184 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 184 L C 2.162 179.030 176.870 -0.004 0.000 1.085 184 L CA 1.869 56.697 54.840 -0.019 0.000 0.755 184 L CB -1.575 40.486 42.059 0.003 0.000 0.904 184 L HN -0.135 nan 8.230 nan 0.000 0.435 185 A N -1.031 121.809 122.820 0.034 0.000 1.902 185 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 185 A C 2.293 179.910 177.584 0.054 0.000 1.181 185 A CA 2.070 54.139 52.037 0.054 0.000 0.623 185 A CB -0.628 18.432 19.000 0.099 0.000 0.818 185 A HN 0.487 nan 8.150 nan 0.000 0.443 186 M N -0.083 119.554 119.600 0.061 0.000 2.229 186 M HA 0.079 4.558 4.480 -0.001 0.000 0.264 186 M C 2.072 178.365 176.300 -0.011 0.000 1.063 186 M CA 1.320 56.657 55.300 0.061 0.000 1.114 186 M CB -0.529 32.114 32.600 0.072 0.000 1.387 186 M HN 0.387 nan 8.290 nan 0.000 0.420 187 A N -0.125 122.663 122.820 -0.054 0.000 1.873 187 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 187 A C 2.155 179.709 177.584 -0.050 0.000 1.186 187 A CA 1.728 53.723 52.037 -0.071 0.000 0.616 187 A CB -0.540 18.408 19.000 -0.087 0.000 0.823 187 A HN 0.536 nan 8.150 nan 0.000 0.442 188 K N -0.104 120.274 120.400 -0.035 0.000 2.057 188 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 188 K C 2.362 178.942 176.600 -0.033 0.000 1.049 188 K CA 1.534 57.801 56.287 -0.033 0.000 0.931 188 K CB -0.239 32.246 32.500 -0.025 0.000 0.714 188 K HN 0.391 nan 8.250 nan 0.000 0.440 189 S N 1.399 117.083 115.700 -0.026 0.000 2.368 189 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 189 S C 1.827 176.415 174.600 -0.019 0.000 1.029 189 S CA 0.853 59.030 58.200 -0.038 0.000 0.988 189 S CB -0.200 62.973 63.200 -0.044 0.000 0.838 189 S HN 0.168 nan 8.310 nan 0.000 0.462 190 L N 2.188 123.406 121.223 -0.008 0.000 2.083 190 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 190 L C 2.282 179.146 176.870 -0.011 0.000 1.083 190 L CA 1.681 56.523 54.840 0.003 0.000 0.752 190 L CB -0.532 41.523 42.059 -0.007 0.000 0.899 190 L HN 0.164 nan 8.230 nan 0.000 0.433 191 R N -0.375 120.104 120.500 -0.034 0.000 2.066 191 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 191 R C 2.293 178.581 176.300 -0.020 0.000 1.131 191 R CA 1.715 57.789 56.100 -0.043 0.000 0.955 191 R CB -0.157 30.109 30.300 -0.057 0.000 0.851 191 R HN 0.341 nan 8.270 nan 0.000 0.432 192 K N 0.332 120.720 120.400 -0.021 0.000 2.063 192 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 192 K C 2.142 178.747 176.600 0.008 0.000 1.048 192 K CA 1.642 57.919 56.287 -0.016 0.000 0.928 192 K CB -0.168 32.308 32.500 -0.039 0.000 0.713 192 K HN 0.242 nan 8.250 nan 0.000 0.442 193 L N 0.389 121.626 121.223 0.023 0.000 2.109 193 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 193 L C 2.599 179.511 176.870 0.069 0.000 1.086 193 L CA 1.466 56.344 54.840 0.064 0.000 0.760 193 L CB -0.581 41.533 42.059 0.091 0.000 0.910 193 L HN 0.379 nan 8.230 nan 0.000 0.437 194 T N -3.981 110.609 114.554 0.061 0.000 3.040 194 T HA 0.152 4.501 4.350 -0.001 0.000 0.252 194 T C 1.522 176.276 174.700 0.091 0.000 1.064 194 T CA 0.198 62.351 62.100 0.088 0.000 1.110 194 T CB 0.158 69.090 68.868 0.107 0.000 0.921 194 T HN 0.186 nan 8.240 nan 0.000 0.480 195 L N -0.074 121.181 121.223 0.053 0.000 2.840 195 L HA 0.496 4.836 4.340 -0.001 0.000 0.249 195 L C 1.757 178.644 176.870 0.028 0.000 1.119 195 L CA -0.121 54.749 54.840 0.050 0.000 0.930 195 L CB 0.152 42.221 42.059 0.018 0.000 1.295 195 L HN 0.382 nan 8.230 nan 0.000 0.534 196 G N -0.644 108.166 108.800 0.017 0.000 2.714 196 G HA2 0.105 4.065 3.960 -0.001 0.000 0.197 196 G HA3 0.105 4.065 3.960 -0.001 0.000 0.197 196 G C -0.141 174.768 174.900 0.015 0.000 1.449 196 G CA -0.101 45.004 45.100 0.009 0.000 1.065 196 G HN 0.001 nan 8.290 nan 0.000 0.575 197 D N -0.100 120.306 120.400 0.008 0.000 2.440 197 D HA 0.229 4.869 4.640 -0.001 0.000 0.216 197 D C 2.031 178.343 176.300 0.019 0.000 1.150 197 D CA 0.342 54.350 54.000 0.014 0.000 0.832 197 D CB 0.868 41.672 40.800 0.007 0.000 0.992 197 D HN 0.289 nan 8.370 nan 0.000 0.502 198 A N 0.368 123.198 122.820 0.018 0.000 1.972 198 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 198 A C 1.097 178.735 177.584 0.090 0.000 1.169 198 A CA 0.913 52.964 52.037 0.023 0.000 0.635 198 A CB 0.035 19.032 19.000 -0.004 0.000 0.810 198 A HN 0.199 nan 8.150 nan 0.000 0.446 199 L N -1.844 119.430 121.223 0.085 0.000 2.354 199 L HA 0.654 4.994 4.340 -0.001 0.000 0.264 199 L C 0.420 177.322 176.870 0.053 0.000 1.008 199 L CA -0.930 53.965 54.840 0.092 0.000 0.819 199 L CB 1.935 44.050 42.059 0.095 0.000 1.339 199 L HN 0.190 nan 8.230 nan 0.000 0.420 200 A N 1.027 123.873 122.820 0.044 0.000 2.310 200 A HA 0.492 4.811 4.320 -0.001 0.000 0.260 200 A C 1.270 178.860 177.584 0.011 0.000 1.112 200 A CA 0.412 52.464 52.037 0.025 0.000 0.804 200 A CB 0.049 19.063 19.000 0.024 0.000 1.081 200 A HN 0.945 nan 8.150 nan 0.000 0.499 201 G N 0.041 108.842 108.800 0.002 0.000 2.631 201 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 201 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 201 G C -0.653 174.230 174.900 -0.028 0.000 1.214 201 G CA 1.753 46.847 45.100 -0.010 0.000 0.785 201 G HN 0.597 nan 8.290 nan 0.000 0.596 202 P HA -0.058 nan 4.420 nan 0.000 0.215 202 P C 1.843 179.092 177.300 -0.086 0.000 1.153 202 P CA 1.384 64.448 63.100 -0.060 0.000 0.853 202 P CB -0.012 31.660 31.700 -0.047 0.000 0.788 203 Q N -0.922 118.844 119.800 -0.056 0.000 2.079 203 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 203 Q C 2.306 178.270 176.000 -0.060 0.000 0.974 203 Q CA 1.384 57.151 55.803 -0.060 0.000 0.840 203 Q CB -0.770 27.963 28.738 -0.007 0.000 0.898 203 Q HN 0.149 nan 8.270 nan 0.000 0.430 204 R N 0.053 120.538 120.500 -0.025 0.000 2.083 204 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 204 R C 2.038 178.317 176.300 -0.035 0.000 1.137 204 R CA 1.446 57.544 56.100 -0.003 0.000 0.951 204 R CB -0.358 29.951 30.300 0.015 0.000 0.851 204 R HN 0.293 nan 8.270 nan 0.000 0.434 205 A N 0.316 123.094 122.820 -0.070 0.000 1.902 205 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 205 A C 2.067 179.538 177.584 -0.188 0.000 1.181 205 A CA 1.610 53.584 52.037 -0.104 0.000 0.623 205 A CB -0.583 18.354 19.000 -0.106 0.000 0.818 205 A HN 0.441 nan 8.150 nan 0.000 0.443 206 Q N -0.580 119.051 119.800 -0.282 0.000 2.079 206 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 206 Q C 1.840 177.479 176.000 -0.602 0.000 0.974 206 Q CA 1.725 57.183 55.803 -0.575 0.000 0.840 206 Q CB -0.540 27.769 28.738 -0.715 0.000 0.898 206 Q HN 0.500 nan 8.270 nan 0.000 0.430 207 L N -0.610 120.465 121.223 -0.246 0.000 2.046 207 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 207 L C 2.112 179.037 176.870 0.092 0.000 1.077 207 L CA 1.526 56.396 54.840 0.050 0.000 0.747 207 L CB -0.786 41.341 42.059 0.114 0.000 0.896 207 L HN 0.148 nan 8.230 nan 0.000 0.432 208 V N -0.046 119.891 119.914 0.038 0.000 2.343 208 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 208 V C 2.341 178.462 176.094 0.045 0.000 1.051 208 V CA 2.029 64.383 62.300 0.090 0.000 1.036 208 V CB -0.796 31.067 31.823 0.067 0.000 0.654 208 V HN 0.592 nan 8.190 nan 0.000 0.451 209 D N -1.156 119.207 120.400 -0.063 0.000 2.117 209 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 209 D C 1.978 178.320 176.300 0.069 0.000 0.987 209 D CA 1.383 55.341 54.000 -0.071 0.000 0.829 209 D CB -0.115 40.568 40.800 -0.195 0.000 0.961 209 D HN 0.455 nan 8.370 nan 0.000 0.460 210 W N 0.631 121.946 121.300 0.024 0.000 2.381 210 W HA 0.001 4.660 4.660 -0.001 0.000 0.301 210 W C 2.228 178.765 176.519 0.030 0.000 1.205 210 W CA 0.400 57.761 57.345 0.026 0.000 1.285 210 W CB -1.047 28.429 29.460 0.028 0.000 1.133 210 W HN 0.149 nan 8.180 nan 0.000 0.521 211 L N 0.155 121.547 121.223 0.282 0.000 2.046 211 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 211 L C 2.387 179.349 176.870 0.152 0.000 1.077 211 L CA 1.405 56.360 54.840 0.192 0.000 0.747 211 L CB -0.845 41.327 42.059 0.189 0.000 0.896 211 L HN -0.109 nan 8.230 nan 0.000 0.432 212 K N -0.030 120.456 120.400 0.143 0.000 2.147 212 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 212 K C 1.836 178.485 176.600 0.081 0.000 1.049 212 K CA 1.165 57.516 56.287 0.106 0.000 0.936 212 K CB -0.317 32.212 32.500 0.049 0.000 0.722 212 K HN 0.369 nan 8.250 nan 0.000 0.446 213 G N 1.085 109.943 108.800 0.097 0.000 3.026 213 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.208 213 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.208 213 G C 0.146 175.058 174.900 0.020 0.000 1.169 213 G CA -0.362 44.784 45.100 0.075 0.000 0.788 213 G HN 0.180 nan 8.290 nan 0.000 0.533 214 N N 0.744 119.455 118.700 0.018 0.000 2.458 214 N HA 0.084 4.824 4.740 -0.001 0.000 0.258 214 N C 1.551 177.001 175.510 -0.101 0.000 1.219 214 N CA 0.943 53.962 53.050 -0.051 0.000 0.902 214 N CB 1.048 39.531 38.487 -0.006 0.000 1.076 214 N HN 0.020 nan 8.380 nan 0.000 0.455 215 T N -1.845 112.577 114.554 -0.219 0.000 3.054 215 T HA 0.027 4.377 4.350 -0.001 0.000 0.255 215 T C 1.174 175.811 174.700 -0.105 0.000 1.035 215 T CA 0.602 62.584 62.100 -0.197 0.000 0.941 215 T CB -0.466 68.173 68.868 -0.382 0.000 1.026 215 T HN 0.551 nan 8.240 nan 0.000 0.533 216 T N -2.412 112.092 114.554 -0.083 0.000 3.069 216 T HA 0.358 4.708 4.350 -0.001 0.000 0.252 216 T C 1.814 176.496 174.700 -0.030 0.000 1.053 216 T CA 0.377 62.455 62.100 -0.037 0.000 0.964 216 T CB -0.014 68.834 68.868 -0.033 0.000 1.005 216 T HN 0.332 nan 8.240 nan 0.000 0.532 217 G N 0.486 109.272 108.800 -0.024 0.000 3.189 217 G HA2 0.388 4.347 3.960 -0.001 0.000 0.225 217 G HA3 0.388 4.347 3.960 -0.001 0.000 0.225 217 G C 1.345 176.242 174.900 -0.006 0.000 1.159 217 G CA 0.105 45.197 45.100 -0.014 0.000 0.763 217 G HN 0.525 nan 8.290 nan 0.000 0.549 218 G N 0.830 109.628 108.800 -0.002 0.000 2.507 218 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.221 218 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.221 218 G C 1.489 176.388 174.900 -0.001 0.000 1.119 218 G CA 0.685 45.787 45.100 0.003 0.000 0.751 218 G HN 0.548 nan 8.290 nan 0.000 0.574 219 Q N -0.235 119.564 119.800 -0.002 0.000 2.247 219 Q HA 0.257 4.597 4.340 -0.001 0.000 0.204 219 Q C 1.237 177.228 176.000 -0.014 0.000 0.872 219 Q CA -0.227 55.573 55.803 -0.005 0.000 0.951 219 Q CB 0.764 29.507 28.738 0.008 0.000 1.099 219 Q HN 0.420 nan 8.270 nan 0.000 0.501 220 S N 0.020 115.709 115.700 -0.017 0.000 3.997 220 S HA 0.214 4.683 4.470 -0.001 0.000 0.204 220 S C 1.522 176.105 174.600 -0.028 0.000 1.001 220 S CA -0.519 57.667 58.200 -0.024 0.000 1.662 220 S CB -0.159 63.028 63.200 -0.023 0.000 0.765 220 S HN 0.113 nan 8.310 nan 0.000 0.681 221 I N 1.851 122.408 120.570 -0.022 0.000 2.145 221 I HA -0.280 3.889 4.170 -0.001 0.000 0.244 221 I C 2.705 178.812 176.117 -0.016 0.000 1.075 221 I CA 1.512 62.800 61.300 -0.020 0.000 1.332 221 I CB -0.410 37.585 38.000 -0.009 0.000 1.033 221 I HN 0.358 nan 8.210 nan 0.000 0.410 222 R N 0.627 121.126 120.500 -0.002 0.000 2.103 222 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 222 R C 2.379 178.660 176.300 -0.032 0.000 1.142 222 R CA 1.596 57.696 56.100 0.000 0.000 0.960 222 R CB -0.597 29.711 30.300 0.014 0.000 0.858 222 R HN 0.419 nan 8.270 nan 0.000 0.439 223 A N 0.474 123.274 122.820 -0.035 0.000 2.076 223 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 223 A C 2.052 179.592 177.584 -0.073 0.000 1.160 223 A CA 1.644 53.652 52.037 -0.047 0.000 0.653 223 A CB -0.538 18.440 19.000 -0.037 0.000 0.801 223 A HN 0.480 nan 8.150 nan 0.000 0.455 224 G N -1.188 107.563 108.800 -0.081 0.000 3.189 224 G HA2 0.448 4.408 3.960 -0.001 0.000 0.225 224 G HA3 0.448 4.408 3.960 -0.001 0.000 0.225 224 G C 0.248 175.048 174.900 -0.167 0.000 1.159 224 G CA -0.225 44.812 45.100 -0.106 0.000 0.763 224 G HN 0.353 nan 8.290 nan 0.000 0.549 225 L N -0.113 120.989 121.223 -0.203 0.000 2.319 225 L HA 0.457 4.797 4.340 -0.001 0.000 0.267 225 L C -2.376 174.187 176.870 -0.511 0.000 1.011 225 L CA -2.395 52.202 54.840 -0.405 0.000 0.818 225 L CB 1.860 43.773 42.059 -0.243 0.000 1.316 225 L HN -0.222 nan 8.230 nan 0.000 0.432 226 P HA 0.016 nan 4.420 nan 0.000 0.266 226 P C 0.199 177.238 177.300 -0.435 0.000 1.195 226 P CA 0.021 62.706 63.100 -0.691 0.000 0.768 226 P CB 0.881 31.931 31.700 -1.082 0.000 0.838 227 A N 3.381 126.117 122.820 -0.140 0.000 2.024 227 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 227 A C 1.630 179.259 177.584 0.076 0.000 1.164 227 A CA 1.597 53.625 52.037 -0.015 0.000 0.643 227 A CB -1.211 17.808 19.000 0.032 0.000 0.806 227 A HN 0.779 nan 8.150 nan 0.000 0.451 228 H N -4.036 115.063 119.070 0.047 0.000 2.539 228 H HA 0.017 4.572 4.556 -0.000 0.000 0.269 228 H C -0.284 175.222 175.328 0.296 0.000 0.980 228 H CA -0.356 55.779 56.048 0.145 0.000 1.152 228 H CB -0.534 29.309 29.762 0.135 0.000 1.407 228 H HN 0.477 nan 8.280 nan 0.000 0.564 229 W N 2.095 123.205 121.300 -0.318 0.000 2.158 229 W HA 0.279 4.938 4.660 -0.002 0.000 0.339 229 W C 0.035 176.553 176.519 -0.002 0.000 1.294 229 W CA -0.796 56.448 57.345 -0.168 0.000 1.231 229 W CB 0.517 29.883 29.460 -0.157 0.000 1.143 229 W HN -0.217 nan 8.180 nan 0.000 0.571 230 V N 4.345 124.423 119.914 0.272 0.000 2.465 230 V HA 0.462 4.582 4.120 -0.001 0.000 0.279 230 V C -0.001 176.312 176.094 0.365 0.000 1.045 230 V CA -0.805 61.638 62.300 0.237 0.000 0.938 230 V CB 1.015 32.907 31.823 0.115 0.000 0.986 230 V HN 0.250 nan 8.190 nan 0.000 0.467 231 V N 3.018 123.104 119.914 0.286 0.000 2.841 231 V HA 0.842 4.961 4.120 -0.001 0.000 0.310 231 V C 0.290 176.540 176.094 0.259 0.000 1.090 231 V CA -0.452 62.022 62.300 0.291 0.000 0.930 231 V CB 2.202 34.135 31.823 0.184 0.000 1.014 231 V HN 0.970 nan 8.190 nan 0.000 0.425 232 G N 2.396 111.371 108.800 0.292 0.000 2.530 232 G HA2 0.775 4.735 3.960 -0.001 0.000 0.316 232 G HA3 0.775 4.735 3.960 -0.001 0.000 0.316 232 G C -1.536 173.449 174.900 0.142 0.000 1.298 232 G CA -0.262 44.977 45.100 0.232 0.000 0.948 232 G HN 0.815 nan 8.290 nan 0.000 0.486 233 D N 0.279 120.743 120.400 0.105 0.000 2.639 233 D HA 0.519 5.158 4.640 -0.001 0.000 0.271 233 D C -1.498 174.838 176.300 0.059 0.000 1.254 233 D CA -0.830 53.212 54.000 0.069 0.000 0.810 233 D CB 2.473 43.301 40.800 0.047 0.000 1.351 233 D HN 0.328 nan 8.370 nan 0.000 0.427 234 K N 0.647 121.077 120.400 0.050 0.000 2.541 234 K HA 0.421 4.740 4.320 -0.001 0.000 0.250 234 K C -0.744 175.873 176.600 0.029 0.000 0.950 234 K CA -0.313 55.999 56.287 0.042 0.000 0.805 234 K CB 1.525 34.063 32.500 0.063 0.000 1.166 234 K HN 0.595 nan 8.250 nan 0.000 0.430 235 T N -0.081 114.470 114.554 -0.005 0.000 2.847 235 T HA 0.832 5.181 4.350 -0.001 0.000 0.279 235 T C 0.348 175.008 174.700 -0.066 0.000 0.984 235 T CA -0.601 61.476 62.100 -0.039 0.000 0.988 235 T CB 1.512 70.330 68.868 -0.083 0.000 1.040 235 T HN 0.595 nan 8.240 nan 0.000 0.528 236 G N -1.052 107.675 108.800 -0.121 0.000 2.746 236 G HA2 0.711 4.671 3.960 -0.001 0.000 0.297 236 G HA3 0.711 4.671 3.960 -0.001 0.000 0.297 236 G C -1.571 173.130 174.900 -0.331 0.000 1.426 236 G CA -0.616 44.378 45.100 -0.177 0.000 0.989 236 G HN 1.155 nan 8.290 nan 0.000 0.520 237 A N -0.033 122.506 122.820 -0.468 0.000 2.491 237 A HA 0.820 5.139 4.320 -0.001 0.000 0.293 237 A C -0.169 177.126 177.584 -0.480 0.000 1.047 237 A CA -0.095 51.432 52.037 -0.850 0.000 0.735 237 A CB 0.459 18.363 19.000 -1.827 0.000 1.281 237 A HN 2.349 nan 8.150 nan 0.000 0.398 241 Y N 0.744 121.071 120.300 0.045 0.000 3.689 241 Y HA -0.087 4.463 4.550 0.000 0.000 0.221 241 Y C 1.337 177.261 175.900 0.039 0.000 1.247 241 Y CA 1.274 59.380 58.100 0.011 0.000 1.671 241 Y CB -1.679 36.770 38.460 -0.019 0.000 1.521 241 Y HN 0.880 nan 8.280 nan 0.000 0.632 242 G N 0.058 108.968 108.800 0.183 0.000 2.321 242 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.287 242 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.287 242 G C 0.252 175.374 174.900 0.371 0.000 1.018 242 G CA 0.622 45.905 45.100 0.304 0.000 0.855 242 G HN 0.576 nan 8.290 nan 0.000 0.507 243 T N 1.420 116.155 114.554 0.301 0.000 2.817 243 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 243 T C 0.502 175.250 174.700 0.081 0.000 0.958 243 T CA 0.938 63.126 62.100 0.147 0.000 1.157 243 T CB 0.857 69.773 68.868 0.081 0.000 0.898 243 T HN 0.319 nan 8.240 nan 0.000 0.536 244 T N 5.715 120.352 114.554 0.138 0.000 2.847 244 T HA 0.470 4.819 4.350 -0.001 0.000 0.291 244 T C -0.279 174.473 174.700 0.088 0.000 0.998 244 T CA -1.034 61.093 62.100 0.046 0.000 0.967 244 T CB 0.804 69.798 68.868 0.210 0.000 0.954 244 T HN 0.445 nan 8.240 nan 0.000 0.441 245 N N 2.001 120.698 118.700 -0.005 0.000 2.469 245 N HA 0.765 5.505 4.740 -0.001 0.000 0.286 245 N C -1.471 174.089 175.510 0.083 0.000 1.275 245 N CA -0.686 52.434 53.050 0.115 0.000 0.790 245 N CB 2.208 40.747 38.487 0.086 0.000 1.446 245 N HN 0.618 nan 8.380 nan 0.000 0.501 246 D N 0.053 120.540 120.400 0.146 0.000 2.747 246 D HA 0.380 5.020 4.640 -0.001 0.000 0.218 246 D C -1.423 174.900 176.300 0.038 0.000 1.230 246 D CA -0.467 53.572 54.000 0.064 0.000 0.774 246 D CB 1.089 41.898 40.800 0.015 0.000 1.667 246 D HN 0.505 nan 8.370 nan 0.000 0.499 247 I N -0.101 120.490 120.570 0.034 0.000 2.608 247 I HA 1.026 5.196 4.170 -0.001 0.000 0.295 247 I C -1.064 175.052 176.117 -0.002 0.000 1.049 247 I CA -0.727 60.565 61.300 -0.013 0.000 1.063 247 I CB 1.966 39.973 38.000 0.013 0.000 1.248 247 I HN 0.478 nan 8.210 nan 0.000 0.424 248 A N 4.463 127.264 122.820 -0.032 0.000 2.610 248 A HA 0.802 5.121 4.320 -0.001 0.000 0.291 248 A C -1.661 175.872 177.584 -0.085 0.000 1.086 248 A CA -0.652 51.372 52.037 -0.022 0.000 0.677 248 A CB 1.816 20.817 19.000 0.001 0.000 1.278 248 A HN 0.589 nan 8.150 nan 0.000 0.414 249 V N 1.058 120.905 119.914 -0.112 0.000 2.495 249 V HA 0.570 4.690 4.120 -0.001 0.000 0.298 249 V C -0.657 175.198 176.094 -0.397 0.000 1.031 249 V CA -0.169 61.920 62.300 -0.351 0.000 0.871 249 V CB 1.264 32.810 31.823 -0.462 0.000 0.988 249 V HN 0.641 nan 8.190 nan 0.000 0.432 250 I N 3.665 123.942 120.570 -0.488 0.000 2.436 250 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 250 I C -0.832 175.018 176.117 -0.445 0.000 1.010 250 I CA -0.310 60.836 61.300 -0.257 0.000 1.098 250 I CB 1.955 39.916 38.000 -0.064 0.000 1.266 250 I HN 0.526 nan 8.210 nan 0.000 0.434 251 W N 8.247 129.466 121.300 -0.136 0.000 2.298 251 W HA 0.315 4.976 4.660 0.002 0.000 0.327 251 W C -2.424 173.826 176.519 -0.450 0.000 0.988 251 W CA -1.470 55.741 57.345 -0.224 0.000 1.448 251 W CB 1.355 30.737 29.460 -0.130 0.000 1.243 251 W HN 0.184 nan 8.180 nan 0.000 0.388 255 D N 1.028 121.414 120.400 -0.023 0.000 2.358 255 D HA 0.160 4.800 4.640 -0.001 0.000 0.224 255 D C 0.227 176.515 176.300 -0.021 0.000 1.123 255 D CA -0.029 53.966 54.000 -0.007 0.000 0.833 255 D CB 0.132 40.936 40.800 0.005 0.000 0.946 255 D HN -0.037 nan 8.370 nan 0.000 0.505 256 R N 0.399 120.855 120.500 -0.072 0.000 2.546 256 R HA 0.650 4.990 4.340 -0.001 0.000 0.266 256 R C 0.147 176.401 176.300 -0.076 0.000 1.086 256 R CA -0.429 55.618 56.100 -0.087 0.000 1.160 256 R CB 0.763 30.975 30.300 -0.147 0.000 1.138 256 R HN 0.102 nan 8.270 nan 0.000 0.567 257 A N 3.201 125.973 122.820 -0.079 0.000 2.540 257 A HA 0.207 4.526 4.320 -0.001 0.000 0.239 257 A C -2.011 175.463 177.584 -0.183 0.000 1.061 257 A CA -0.944 51.042 52.037 -0.084 0.000 0.758 257 A CB -0.572 18.382 19.000 -0.077 0.000 0.991 257 A HN 0.436 nan 8.150 nan 0.000 0.502 258 P HA 0.195 nan 4.420 nan 0.000 0.267 258 P C -0.833 176.220 177.300 -0.411 0.000 1.200 258 P CA 0.421 63.185 63.100 -0.561 0.000 0.772 258 P CB 0.314 31.515 31.700 -0.832 0.000 0.855 259 L N 1.948 122.909 121.223 -0.437 0.000 2.346 259 L HA 0.485 4.825 4.340 -0.001 0.000 0.276 259 L C -0.174 176.524 176.870 -0.287 0.000 1.006 259 L CA -1.199 53.472 54.840 -0.282 0.000 0.817 259 L CB 2.020 43.955 42.059 -0.206 0.000 1.272 259 L HN 0.047 nan 8.230 nan 0.000 0.421 260 V N 4.206 123.995 119.914 -0.209 0.000 2.370 260 V HA 0.454 4.574 4.120 -0.001 0.000 0.283 260 V C -0.426 175.588 176.094 -0.133 0.000 1.023 260 V CA -0.473 61.719 62.300 -0.180 0.000 0.857 260 V CB 1.857 33.591 31.823 -0.149 0.000 0.985 260 V HN 0.450 nan 8.190 nan 0.000 0.443 261 L N 6.459 127.609 121.223 -0.122 0.000 2.385 261 L HA 0.791 5.130 4.340 -0.001 0.000 0.273 261 L C -0.867 175.923 176.870 -0.132 0.000 0.990 261 L CA -0.169 54.606 54.840 -0.110 0.000 0.821 261 L CB 2.175 44.185 42.059 -0.080 0.000 1.279 261 L HN 0.397 nan 8.230 nan 0.000 0.412 262 V N 3.287 123.092 119.914 -0.182 0.000 2.444 262 V HA 0.612 4.732 4.120 -0.001 0.000 0.294 262 V C -0.359 175.540 176.094 -0.325 0.000 1.022 262 V CA -0.233 61.883 62.300 -0.306 0.000 0.850 262 V CB 1.955 33.510 31.823 -0.447 0.000 0.992 262 V HN 0.868 nan 8.190 nan 0.000 0.426 263 T N 2.051 116.449 114.554 -0.261 0.000 2.833 263 T HA 0.679 5.029 4.350 -0.001 0.000 0.297 263 T C -1.094 173.592 174.700 -0.025 0.000 1.015 263 T CA -0.588 61.418 62.100 -0.156 0.000 0.963 263 T CB 0.675 69.498 68.868 -0.075 0.000 0.955 263 T HN 0.265 nan 8.240 nan 0.000 0.449 264 Y N 2.493 122.645 120.300 -0.247 0.000 2.409 264 Y HA 0.795 5.345 4.550 -0.001 0.000 0.339 264 Y C -0.619 175.187 175.900 -0.157 0.000 1.033 264 Y CA -2.440 55.461 58.100 -0.332 0.000 1.094 264 Y CB 1.882 39.859 38.460 -0.805 0.000 1.210 264 Y HN 0.807 nan 8.280 nan 0.000 0.456 265 F N 1.289 121.269 119.950 0.049 0.000 2.604 265 F HA 0.565 5.091 4.527 -0.002 0.000 0.316 265 F C -0.961 174.973 175.800 0.224 0.000 1.136 265 F CA -0.415 57.679 58.000 0.157 0.000 0.989 265 F CB 1.946 41.006 39.000 0.099 0.000 1.258 265 F HN 0.404 nan 8.300 nan 0.000 0.451 266 T N 4.490 118.773 114.554 -0.452 0.000 2.896 266 T HA 0.629 4.978 4.350 -0.001 0.000 0.297 266 T C -1.378 172.977 174.700 -0.575 0.000 1.108 266 T CA -0.321 61.564 62.100 -0.359 0.000 1.004 266 T CB 1.828 70.664 68.868 -0.052 0.000 1.159 266 T HN 0.766 nan 8.240 nan 0.000 0.499 267 Q N 1.605 121.244 119.800 -0.270 0.000 2.552 267 Q HA 0.405 4.744 4.340 -0.001 0.000 0.289 267 Q C -1.935 174.081 176.000 0.026 0.000 1.097 267 Q CA -2.127 53.584 55.803 -0.153 0.000 0.812 267 Q CB 1.765 30.455 28.738 -0.081 0.000 1.460 267 Q HN 0.311 nan 8.270 nan 0.000 0.452 268 P HA -0.137 nan 4.420 nan 0.000 0.217 268 P C -0.656 176.754 177.300 0.183 0.000 1.151 268 P CA 1.184 64.338 63.100 0.091 0.000 0.828 268 P CB 0.348 32.077 31.700 0.048 0.000 0.788 269 Q N -0.279 119.584 119.800 0.104 0.000 2.256 269 Q HA 0.139 4.478 4.340 -0.001 0.000 0.254 269 Q C 1.233 177.123 176.000 -0.182 0.000 0.916 269 Q CA -0.214 55.591 55.803 0.004 0.000 0.932 269 Q CB 0.333 29.050 28.738 -0.035 0.000 1.207 269 Q HN -0.011 nan 8.270 nan 0.000 0.426 270 Q N 2.194 121.666 119.800 -0.546 0.000 2.135 270 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 270 Q C 0.014 175.685 176.000 -0.549 0.000 0.981 270 Q CA 1.821 56.914 55.803 -1.184 0.000 0.856 270 Q CB 0.275 28.451 28.738 -0.937 0.000 0.902 270 Q HN 0.872 nan 8.270 nan 0.000 0.425 271 D N -0.963 119.246 120.400 -0.318 0.000 2.427 271 D HA 0.202 4.842 4.640 -0.001 0.000 0.224 271 D C -0.106 176.081 176.300 -0.188 0.000 1.157 271 D CA 0.028 53.890 54.000 -0.230 0.000 0.828 271 D CB -0.319 40.373 40.800 -0.180 0.000 0.974 271 D HN 0.168 nan 8.370 nan 0.000 0.498 272 A N 0.881 123.612 122.820 -0.149 0.000 2.466 272 A HA 0.248 4.568 4.320 -0.001 0.000 0.238 272 A C 0.656 178.157 177.584 -0.139 0.000 1.074 272 A CA -0.211 51.776 52.037 -0.084 0.000 0.774 272 A CB 0.568 19.566 19.000 -0.003 0.000 1.015 272 A HN 0.003 nan 8.150 nan 0.000 0.498 273 K N 0.863 121.202 120.400 -0.103 0.000 2.185 273 K HA 0.142 4.462 4.320 -0.001 0.000 0.271 273 K C -0.310 176.303 176.600 0.022 0.000 1.013 273 K CA -0.222 55.966 56.287 -0.164 0.000 0.943 273 K CB 0.431 32.878 32.500 -0.089 0.000 0.998 273 K HN 0.703 nan 8.250 nan 0.000 0.468 274 W N 1.826 123.153 121.300 0.045 0.000 2.158 274 W HA 0.104 4.763 4.660 -0.001 0.000 0.339 274 W C 0.705 177.278 176.519 0.091 0.000 1.294 274 W CA -0.257 57.134 57.345 0.077 0.000 1.231 274 W CB 0.034 29.515 29.460 0.036 0.000 1.143 274 W HN 0.144 nan 8.180 nan 0.000 0.571 275 R N 2.541 123.268 120.500 0.377 0.000 2.724 275 R HA 0.137 4.477 4.340 -0.001 0.000 0.284 275 R C 0.963 177.304 176.300 0.068 0.000 1.481 275 R CA -0.480 55.729 56.100 0.181 0.000 1.652 275 R CB 0.347 30.726 30.300 0.132 0.000 1.175 275 R HN 0.516 nan 8.270 nan 0.000 0.613 276 K N 0.585 121.031 120.400 0.076 0.000 2.211 276 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 276 K C 1.246 177.826 176.600 -0.033 0.000 1.050 276 K CA 1.588 57.885 56.287 0.016 0.000 0.945 276 K CB 0.276 32.791 32.500 0.024 0.000 0.732 276 K HN 0.399 nan 8.250 nan 0.000 0.451 277 D N 0.802 121.180 120.400 -0.036 0.000 2.178 277 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 277 D C 1.779 178.008 176.300 -0.119 0.000 0.980 277 D CA 0.899 54.861 54.000 -0.063 0.000 0.842 277 D CB -0.378 40.395 40.800 -0.046 0.000 0.948 277 D HN -0.010 nan 8.370 nan 0.000 0.472 278 V N 1.043 120.841 119.914 -0.193 0.000 2.427 278 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 278 V C 2.758 178.703 176.094 -0.249 0.000 1.051 278 V CA 1.036 63.142 62.300 -0.323 0.000 1.048 278 V CB -0.437 30.948 31.823 -0.729 0.000 0.666 278 V HN 0.212 nan 8.190 nan 0.000 0.456 279 L N -0.020 121.099 121.223 -0.175 0.000 2.109 279 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 279 L C 2.736 179.551 176.870 -0.091 0.000 1.086 279 L CA 1.348 56.123 54.840 -0.108 0.000 0.760 279 L CB -0.871 41.156 42.059 -0.053 0.000 0.910 279 L HN 0.341 nan 8.230 nan 0.000 0.437 280 A N 0.422 123.192 122.820 -0.084 0.000 1.902 280 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 280 A C 2.563 180.096 177.584 -0.085 0.000 1.181 280 A CA 1.740 53.733 52.037 -0.073 0.000 0.623 280 A CB -0.609 18.353 19.000 -0.063 0.000 0.818 280 A HN 0.385 nan 8.150 nan 0.000 0.443 281 A N -0.137 122.623 122.820 -0.100 0.000 1.877 281 A HA 0.178 4.498 4.320 -0.001 0.000 0.216 281 A C 2.512 180.033 177.584 -0.104 0.000 1.186 281 A CA 2.056 54.032 52.037 -0.102 0.000 0.620 281 A CB -1.034 17.896 19.000 -0.117 0.000 0.822 281 A HN 1.059 nan 8.150 nan 0.000 0.443 282 A N -0.169 122.579 122.820 -0.120 0.000 1.933 282 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 282 A C 2.483 180.016 177.584 -0.085 0.000 1.175 282 A CA 2.045 54.012 52.037 -0.117 0.000 0.628 282 A CB -0.956 17.967 19.000 -0.128 0.000 0.814 282 A HN 1.033 nan 8.150 nan 0.000 0.444 283 A N -0.092 122.684 122.820 -0.074 0.000 1.902 283 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 283 A C 2.120 179.677 177.584 -0.046 0.000 1.181 283 A CA 2.089 54.096 52.037 -0.050 0.000 0.623 283 A CB -0.451 18.522 19.000 -0.045 0.000 0.818 283 A HN 0.560 nan 8.150 nan 0.000 0.443 284 K N -0.262 120.098 120.400 -0.067 0.000 2.057 284 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 284 K C 1.780 178.349 176.600 -0.051 0.000 1.049 284 K CA 1.492 57.736 56.287 -0.073 0.000 0.931 284 K CB -0.336 32.113 32.500 -0.085 0.000 0.714 284 K HN 0.484 nan 8.250 nan 0.000 0.440 285 I N 0.942 121.480 120.570 -0.055 0.000 2.163 285 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 285 I C 2.167 178.267 176.117 -0.027 0.000 1.085 285 I CA 1.472 62.744 61.300 -0.047 0.000 1.347 285 I CB -0.210 37.750 38.000 -0.067 0.000 1.044 285 I HN 0.166 nan 8.210 nan 0.000 0.408 286 V N -2.489 117.410 119.914 -0.025 0.000 3.052 286 V HA -0.038 4.082 4.120 -0.001 0.000 0.254 286 V C 2.070 178.177 176.094 0.022 0.000 1.100 286 V CA 1.537 63.833 62.300 -0.008 0.000 1.112 286 V CB -0.900 30.912 31.823 -0.019 0.000 0.738 286 V HN 0.549 nan 8.190 nan 0.000 0.469 287 T N -2.592 111.989 114.554 0.045 0.000 3.022 287 T HA 0.167 4.517 4.350 -0.001 0.000 0.250 287 T C 0.771 175.570 174.700 0.166 0.000 1.060 287 T CA 0.133 62.311 62.100 0.131 0.000 1.013 287 T CB -0.244 68.762 68.868 0.230 0.000 0.982 287 T HN 0.622 nan 8.240 nan 0.000 0.508 288 E N 1.102 121.345 120.200 0.071 0.000 2.465 288 E HA 0.335 4.685 4.350 -0.001 0.000 0.260 288 E C 1.198 177.852 176.600 0.091 0.000 0.980 288 E CA 0.888 57.323 56.400 0.057 0.000 0.927 288 E CB -0.340 29.363 29.700 0.005 0.000 0.934 288 E HN 0.576 nan 8.360 nan 0.000 0.459 289 G N 3.360 112.236 108.800 0.127 0.000 2.176 289 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 289 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 289 G C 0.181 175.153 174.900 0.120 0.000 0.979 289 G CA 0.506 45.672 45.100 0.109 0.000 0.641 289 G HN 0.496 nan 8.290 nan 0.000 0.530 290 K N 0.000 120.508 120.400 0.180 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.335 56.287 0.080 0.000 0.838 290 K CB 0.000 32.529 32.500 0.049 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543