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 3hq8_1_A DATA FIRST_RESID 22 DATA SEQUENCE ADELQQRAQG LFKPVPAKAP TLKGNPASPV KVELGKMLYF DPRLSASHLI DATA SEQUENCE SCNTCHNVGL GGGDLQATST GHGWQKGPRN APTVLNSVFN TAQFWDGRAK DATA SEQUENCE DLAEQAKGPV QAPKEMNNTP DQVVKTLNSI PDYVALFKKA FPGEKDPVTF DATA SEQUENCE DNMAKAIEVF EATLITPDSP FDQYLKGKKK ALDGKQTAGL KLFLDKGCVA DATA SEQUENCE CHGGLNLGGT GYFPFGVVEK PAXXXXXXXX XGRFAVTNTA KDEYVFRAPS DATA SEQUENCE LRNVAITYPY FHSGVVWSLK EAVAVMGSAQ FGIKLSDDES EAIAAFLGSL DATA SEQUENCE TGKQPKVVYP IMPASTDATP RPRL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.605 177.584 0.036 0.000 1.274 22 A CA 0.000 52.052 52.037 0.025 0.000 0.836 22 A CB 0.000 19.011 19.000 0.019 0.000 0.831 23 D N 0.038 120.459 120.400 0.034 0.000 2.336 23 D HA 0.017 4.656 4.640 -0.002 0.000 0.228 23 D C 0.811 177.134 176.300 0.039 0.000 1.120 23 D CA 0.596 54.624 54.000 0.046 0.000 0.839 23 D CB 0.342 41.161 40.800 0.032 0.000 0.932 23 D HN 0.635 nan 8.370 nan 0.000 0.509 24 E N 0.460 120.681 120.200 0.034 0.000 2.171 24 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 24 E C 2.001 178.632 176.600 0.052 0.000 0.997 24 E CA 0.477 56.897 56.400 0.032 0.000 0.810 24 E CB -0.018 29.698 29.700 0.027 0.000 0.738 24 E HN 0.223 nan 8.360 nan 0.000 0.467 25 L N 1.347 122.614 121.223 0.073 0.000 2.051 25 L HA -0.296 4.043 4.340 -0.002 0.000 0.214 25 L C 2.571 179.542 176.870 0.168 0.000 1.076 25 L CA 2.170 57.078 54.840 0.113 0.000 0.758 25 L CB -0.512 41.615 42.059 0.114 0.000 0.890 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 Q N -1.216 118.676 119.800 0.154 0.000 1.967 26 Q HA -0.312 4.027 4.340 -0.002 0.000 0.202 26 Q C 2.224 178.241 176.000 0.027 0.000 0.985 26 Q CA 2.142 57.990 55.803 0.074 0.000 0.839 26 Q CB -0.175 28.476 28.738 -0.145 0.000 0.906 26 Q HN 0.491 nan 8.270 nan 0.000 0.423 27 Q N 0.320 120.120 119.800 0.001 0.000 2.173 27 Q HA -0.216 4.123 4.340 -0.002 0.000 0.208 27 Q C 1.984 178.002 176.000 0.031 0.000 0.989 27 Q CA 2.013 57.816 55.803 -0.001 0.000 0.872 27 Q CB -0.299 28.436 28.738 -0.005 0.000 0.909 27 Q HN 0.310 nan 8.270 nan 0.000 0.420 28 R N -0.189 120.345 120.500 0.058 0.000 2.088 28 R HA -0.186 4.153 4.340 -0.002 0.000 0.232 28 R C 2.096 178.461 176.300 0.108 0.000 1.136 28 R CA 1.615 57.757 56.100 0.071 0.000 0.926 28 R CB -0.496 29.853 30.300 0.081 0.000 0.837 28 R HN 0.310 nan 8.270 nan 0.000 0.429 29 A N 0.977 123.917 122.820 0.199 0.000 1.940 29 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 29 A C 2.049 179.809 177.584 0.293 0.000 1.176 29 A CA 1.725 53.980 52.037 0.364 0.000 0.631 29 A CB -0.601 18.698 19.000 0.500 0.000 0.814 29 A HN 0.592 nan 8.150 nan 0.000 0.446 30 Q N -1.029 118.856 119.800 0.142 0.000 2.308 30 Q HA -0.152 4.187 4.340 -0.002 0.000 0.209 30 Q C 1.897 177.930 176.000 0.055 0.000 0.985 30 Q CA 1.164 57.007 55.803 0.067 0.000 0.881 30 Q CB -0.347 28.388 28.738 -0.005 0.000 0.917 30 Q HN 0.708 nan 8.270 nan 0.000 0.443 31 G N -0.349 108.476 108.800 0.042 0.000 2.719 31 G HA2 0.068 4.027 3.960 -0.002 0.000 0.211 31 G HA3 0.068 4.027 3.960 -0.002 0.000 0.211 31 G C 1.198 176.074 174.900 -0.042 0.000 1.140 31 G CA -0.012 45.088 45.100 0.001 0.000 0.790 31 G HN 0.110 nan 8.290 nan 0.000 0.529 32 L N -0.884 120.284 121.223 -0.092 0.000 2.357 32 L HA 0.447 4.786 4.340 -0.002 0.000 0.211 32 L C 0.444 177.077 176.870 -0.394 0.000 1.075 32 L CA 0.354 55.009 54.840 -0.310 0.000 0.830 32 L CB -0.171 41.568 42.059 -0.534 0.000 0.996 32 L HN 0.009 nan 8.230 nan 0.000 0.467 33 F N -1.212 118.812 119.950 0.123 0.000 2.585 33 F HA 0.701 5.227 4.527 -0.002 0.000 0.350 33 F C 0.241 176.077 175.800 0.060 0.000 1.074 33 F CA -1.008 57.076 58.000 0.140 0.000 1.032 33 F CB 0.833 40.008 39.000 0.293 0.000 1.330 33 F HN -0.378 nan 8.300 nan 0.000 0.495 34 K N 1.476 122.037 120.400 0.268 0.000 2.561 34 K HA 0.303 4.622 4.320 -0.002 0.000 0.254 34 K C -3.130 173.492 176.600 0.037 0.000 0.942 34 K CA -1.786 54.551 56.287 0.082 0.000 0.818 34 K CB 2.408 34.913 32.500 0.008 0.000 1.306 34 K HN 0.205 nan 8.250 nan 0.000 0.435 35 P HA 0.097 nan 4.420 nan 0.000 0.272 35 P C -0.163 177.090 177.300 -0.078 0.000 1.240 35 P CA -0.491 62.589 63.100 -0.034 0.000 0.791 35 P CB 0.616 32.287 31.700 -0.048 0.000 0.978 36 V N 3.430 123.310 119.914 -0.058 0.000 2.439 36 V HA 0.106 4.225 4.120 -0.002 0.000 0.271 36 V C -1.578 174.499 176.094 -0.028 0.000 1.040 36 V CA -1.261 60.995 62.300 -0.073 0.000 1.002 36 V CB -0.176 31.672 31.823 0.043 0.000 1.000 36 V HN 0.614 nan 8.190 nan 0.000 0.477 37 P HA -0.047 nan 4.420 nan 0.000 0.266 37 P C 0.577 177.897 177.300 0.034 0.000 1.186 37 P CA 0.151 63.255 63.100 0.005 0.000 0.767 37 P CB 0.699 32.422 31.700 0.039 0.000 0.820 38 A N 1.950 124.780 122.820 0.017 0.000 2.248 38 A HA -0.069 4.250 4.320 -0.002 0.000 0.210 38 A C 0.938 178.534 177.584 0.020 0.000 1.174 38 A CA 1.261 53.307 52.037 0.015 0.000 0.750 38 A CB -0.528 18.474 19.000 0.003 0.000 0.780 38 A HN 0.497 nan 8.150 nan 0.000 0.478 39 K N -1.014 119.406 120.400 0.033 0.000 2.572 39 K HA 0.494 4.813 4.320 -0.002 0.000 0.263 39 K C -1.021 175.603 176.600 0.040 0.000 0.932 39 K CA -0.081 56.220 56.287 0.024 0.000 0.838 39 K CB 1.669 34.176 32.500 0.013 0.000 1.366 39 K HN 0.183 nan 8.250 nan 0.000 0.425 40 A N 4.596 127.422 122.820 0.010 0.000 2.567 40 A HA 0.203 4.522 4.320 -0.002 0.000 0.240 40 A C -2.016 175.577 177.584 0.014 0.000 1.053 40 A CA -0.402 51.629 52.037 -0.010 0.000 0.755 40 A CB -0.640 18.324 19.000 -0.060 0.000 0.978 40 A HN 0.378 nan 8.150 nan 0.000 0.507 41 P HA 0.184 nan 4.420 nan 0.000 0.275 41 P C -0.226 177.080 177.300 0.010 0.000 1.227 41 P CA -0.124 63.014 63.100 0.064 0.000 0.781 41 P CB 0.390 32.185 31.700 0.159 0.000 0.906 42 T N 3.514 118.077 114.554 0.015 0.000 2.902 42 T HA 0.114 4.463 4.350 -0.002 0.000 0.301 42 T C 0.512 175.211 174.700 -0.002 0.000 1.012 42 T CA -0.090 62.011 62.100 0.001 0.000 1.151 42 T CB -0.140 68.731 68.868 0.005 0.000 0.946 42 T HN 0.150 nan 8.240 nan 0.000 0.542 43 L N 3.309 124.524 121.223 -0.013 0.000 2.334 43 L HA 0.350 4.688 4.340 -0.002 0.000 0.277 43 L C 0.707 177.577 176.870 -0.000 0.000 1.075 43 L CA -0.308 54.525 54.840 -0.013 0.000 0.804 43 L CB 0.869 42.915 42.059 -0.022 0.000 1.174 43 L HN 0.539 nan 8.230 nan 0.000 0.438 44 K N 1.952 122.353 120.400 0.002 0.000 2.349 44 K HA 0.298 4.617 4.320 -0.002 0.000 0.289 44 K C 0.676 177.284 176.600 0.014 0.000 1.064 44 K CA 0.734 57.025 56.287 0.007 0.000 0.947 44 K CB 0.131 32.634 32.500 0.005 0.000 1.007 44 K HN 0.829 nan 8.250 nan 0.000 0.478 45 G N 3.535 112.348 108.800 0.020 0.000 2.147 45 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 45 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 45 G C -0.016 174.917 174.900 0.055 0.000 1.005 45 G CA 0.419 45.539 45.100 0.034 0.000 0.713 45 G HN 0.660 nan 8.290 nan 0.000 0.515 46 N N -0.063 118.664 118.700 0.046 0.000 2.666 46 N HA 0.357 5.096 4.740 -0.002 0.000 0.253 46 N C -2.943 172.578 175.510 0.019 0.000 1.621 46 N CA -1.318 51.772 53.050 0.066 0.000 0.785 46 N CB 1.051 39.575 38.487 0.061 0.000 1.332 46 N HN 0.055 nan 8.380 nan 0.000 0.514 47 P HA 0.148 nan 4.420 nan 0.000 0.260 47 P C -0.346 176.915 177.300 -0.065 0.000 1.207 47 P CA -0.041 63.040 63.100 -0.031 0.000 0.780 47 P CB 0.216 31.895 31.700 -0.035 0.000 0.789 48 A N 3.802 126.591 122.820 -0.052 0.000 2.540 48 A HA 0.436 4.755 4.320 -0.002 0.000 0.239 48 A C 0.664 178.203 177.584 -0.075 0.000 1.061 48 A CA 0.452 52.451 52.037 -0.063 0.000 0.758 48 A CB -0.314 18.660 19.000 -0.042 0.000 0.991 48 A HN 0.583 nan 8.150 nan 0.000 0.502 49 S N 2.090 117.732 115.700 -0.097 0.000 2.579 49 S HA 0.710 5.179 4.470 -0.002 0.000 0.272 49 S C -2.361 172.191 174.600 -0.079 0.000 1.141 49 S CA -1.077 57.069 58.200 -0.089 0.000 0.843 49 S CB 1.600 64.733 63.200 -0.113 0.000 1.122 49 S HN 0.265 nan 8.310 nan 0.000 0.468 50 P HA -0.261 nan 4.420 nan 0.000 0.218 50 P C 1.883 179.145 177.300 -0.063 0.000 1.132 50 P CA 2.637 65.707 63.100 -0.049 0.000 0.968 50 P CB -0.540 31.134 31.700 -0.043 0.000 0.783 51 V N -1.811 118.054 119.914 -0.081 0.000 2.392 51 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 51 V C 2.349 178.371 176.094 -0.120 0.000 1.059 51 V CA 2.112 64.357 62.300 -0.092 0.000 1.051 51 V CB -1.496 30.270 31.823 -0.095 0.000 0.658 51 V HN 0.073 nan 8.190 nan 0.000 0.455 52 K N 0.256 120.561 120.400 -0.158 0.000 2.057 52 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 52 K C 2.105 178.649 176.600 -0.093 0.000 1.049 52 K CA 1.884 58.056 56.287 -0.191 0.000 0.931 52 K CB -0.270 32.076 32.500 -0.257 0.000 0.714 52 K HN 0.482 nan 8.250 nan 0.000 0.440 53 V N 1.038 120.924 119.914 -0.048 0.000 2.295 53 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 53 V C 2.240 178.310 176.094 -0.040 0.000 1.049 53 V CA 2.030 64.349 62.300 0.031 0.000 1.024 53 V CB -0.517 31.348 31.823 0.070 0.000 0.648 53 V HN 0.364 nan 8.190 nan 0.000 0.447 54 E N 0.516 120.672 120.200 -0.073 0.000 2.077 54 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 54 E C 1.929 178.457 176.600 -0.121 0.000 0.989 54 E CA 1.402 57.735 56.400 -0.111 0.000 0.800 54 E CB -0.458 29.196 29.700 -0.076 0.000 0.746 54 E HN 0.464 nan 8.360 nan 0.000 0.452 55 L N -0.196 120.966 121.223 -0.102 0.000 2.056 55 L HA 0.077 4.416 4.340 -0.002 0.000 0.207 55 L C 2.184 178.987 176.870 -0.112 0.000 1.078 55 L CA 2.480 57.262 54.840 -0.097 0.000 0.749 55 L CB -1.140 40.808 42.059 -0.184 0.000 0.901 55 L HN 0.190 nan 8.230 nan 0.000 0.433 56 G N -0.564 108.174 108.800 -0.103 0.000 2.442 56 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.219 56 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.219 56 G C 1.709 176.507 174.900 -0.171 0.000 1.141 56 G CA 1.016 46.088 45.100 -0.047 0.000 0.763 56 G HN 0.471 nan 8.290 nan 0.000 0.554 57 K N -0.244 119.870 120.400 -0.476 0.000 1.973 57 K HA -0.011 4.308 4.320 -0.002 0.000 0.212 57 K C 2.699 179.179 176.600 -0.201 0.000 1.047 57 K CA 1.380 57.142 56.287 -0.875 0.000 0.937 57 K CB -0.263 31.715 32.500 -0.869 0.000 0.721 57 K HN 0.280 nan 8.250 nan 0.000 0.440 58 M N 0.799 120.334 119.600 -0.108 0.000 2.116 58 M HA -0.276 4.203 4.480 -0.002 0.000 0.255 58 M C 2.158 178.551 176.300 0.155 0.000 1.075 58 M CA 1.729 57.069 55.300 0.067 0.000 1.087 58 M CB -0.470 32.230 32.600 0.165 0.000 1.340 58 M HN 0.204 nan 8.290 nan 0.000 0.402 59 L N -1.907 119.362 121.223 0.077 0.000 2.072 59 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 59 L C 2.534 179.455 176.870 0.084 0.000 1.079 59 L CA 1.197 56.061 54.840 0.040 0.000 0.752 59 L CB -0.694 41.341 42.059 -0.040 0.000 0.906 59 L HN 0.225 nan 8.230 nan 0.000 0.436 60 Y N -0.363 119.920 120.300 -0.028 0.000 2.315 60 Y HA -0.244 4.305 4.550 -0.002 0.000 0.288 60 Y C 1.579 177.342 175.900 -0.228 0.000 1.154 60 Y CA 1.553 59.597 58.100 -0.094 0.000 1.229 60 Y CB 0.039 38.467 38.460 -0.053 0.000 0.980 60 Y HN 0.039 nan 8.280 nan 0.000 0.540 61 F N -0.875 119.093 119.950 0.031 0.000 2.654 61 F HA 0.176 4.703 4.527 -0.001 0.000 0.303 61 F C 0.257 176.053 175.800 -0.006 0.000 1.099 61 F CA -0.363 57.610 58.000 -0.046 0.000 1.270 61 F CB 0.339 39.210 39.000 -0.216 0.000 1.024 61 F HN -0.186 nan 8.300 nan 0.000 0.548 62 D N 2.559 123.050 120.400 0.151 0.000 2.396 62 D HA 0.159 4.798 4.640 -0.002 0.000 0.225 62 D C -1.843 174.501 176.300 0.074 0.000 1.121 62 D CA -2.011 52.070 54.000 0.136 0.000 0.853 62 D CB 1.663 42.565 40.800 0.170 0.000 1.043 62 D HN -0.004 nan 8.370 nan 0.000 0.500 63 P HA -0.021 nan 4.420 nan 0.000 0.239 63 P C 0.851 178.180 177.300 0.048 0.000 1.184 63 P CA 0.355 63.499 63.100 0.074 0.000 0.760 63 P CB 0.326 32.092 31.700 0.111 0.000 0.884 64 R N -0.564 119.905 120.500 -0.051 0.000 2.275 64 R HA 0.168 4.507 4.340 -0.002 0.000 0.199 64 R C 2.150 178.459 176.300 0.015 0.000 0.989 64 R CA 0.214 56.193 56.100 -0.202 0.000 1.016 64 R CB -0.482 29.581 30.300 -0.395 0.000 0.918 64 R HN 0.225 nan 8.270 nan 0.000 0.473 65 L N 1.144 122.392 121.223 0.042 0.000 2.450 65 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 65 L C 1.081 178.003 176.870 0.087 0.000 1.149 65 L CA 0.598 55.475 54.840 0.063 0.000 0.816 65 L CB -0.580 41.503 42.059 0.040 0.000 0.932 65 L HN 0.174 nan 8.230 nan 0.000 0.449 66 S N -1.664 114.105 115.700 0.116 0.000 2.718 66 S HA 0.589 5.058 4.470 -0.002 0.000 0.300 66 S C 0.902 175.618 174.600 0.193 0.000 1.117 66 S CA -0.224 58.052 58.200 0.126 0.000 1.002 66 S CB 2.344 65.621 63.200 0.130 0.000 1.092 66 S HN 0.047 nan 8.310 nan 0.000 0.542 67 A N 1.730 124.609 122.820 0.098 0.000 1.873 67 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 67 A C 2.380 180.001 177.584 0.061 0.000 1.186 67 A CA 1.868 53.931 52.037 0.045 0.000 0.616 67 A CB -1.648 17.286 19.000 -0.111 0.000 0.823 67 A HN 1.402 nan 8.150 nan 0.000 0.442 68 S N -2.310 113.495 115.700 0.175 0.000 2.402 68 S HA -0.146 4.323 4.470 -0.002 0.000 0.229 68 S C 0.701 175.390 174.600 0.148 0.000 1.021 68 S CA 1.138 59.432 58.200 0.156 0.000 0.974 68 S CB -0.437 62.895 63.200 0.221 0.000 0.800 68 S HN 0.679 nan 8.310 nan 0.000 0.484 69 H N -0.295 118.838 119.070 0.105 0.000 2.933 69 H HA -0.064 4.491 4.556 -0.002 0.000 0.301 69 H C 0.210 175.595 175.328 0.095 0.000 1.280 69 H CA 0.819 56.923 56.048 0.093 0.000 1.155 69 H CB -2.069 27.743 29.762 0.084 0.000 1.379 69 H HN 0.469 nan 8.280 nan 0.000 0.419 70 L N -1.125 120.225 121.223 0.212 0.000 3.017 70 L HA 0.308 4.647 4.340 -0.002 0.000 0.265 70 L C 0.645 177.592 176.870 0.128 0.000 1.128 70 L CA 0.226 55.161 54.840 0.158 0.000 0.984 70 L CB 0.854 42.999 42.059 0.143 0.000 1.464 70 L HN 0.034 nan 8.230 nan 0.000 0.556 71 I N 0.625 121.268 120.570 0.121 0.000 2.339 71 I HA 0.254 4.423 4.170 -0.002 0.000 0.290 71 I C 0.276 176.414 176.117 0.035 0.000 0.994 71 I CA -0.165 61.177 61.300 0.071 0.000 1.191 71 I CB 1.745 39.791 38.000 0.075 0.000 1.343 71 I HN 0.083 nan 8.210 nan 0.000 0.458 72 S N 3.558 119.247 115.700 -0.017 0.000 2.786 72 S HA 0.309 4.778 4.470 -0.002 0.000 0.307 72 S C 0.989 175.462 174.600 -0.212 0.000 1.121 72 S CA -0.762 57.379 58.200 -0.098 0.000 0.975 72 S CB 1.361 64.497 63.200 -0.106 0.000 1.220 72 S HN 0.699 nan 8.310 nan 0.000 0.550 73 C N 0.818 119.890 119.300 -0.379 0.000 2.425 73 C HA -0.013 4.446 4.460 -0.002 0.000 0.277 73 C C 2.687 177.333 174.990 -0.572 0.000 1.280 73 C CA 1.371 60.085 59.018 -0.507 0.000 1.744 73 C CB -1.876 25.286 27.740 -0.963 0.000 1.989 73 C HN 1.011 nan 8.230 nan 0.000 0.491 74 N N 0.550 118.828 118.700 -0.704 0.000 2.396 74 N HA -0.092 4.647 4.740 -0.002 0.000 0.180 74 N C 1.491 176.889 175.510 -0.188 0.000 1.028 74 N CA 1.255 54.036 53.050 -0.448 0.000 0.893 74 N CB -0.228 37.919 38.487 -0.567 0.000 0.967 74 N HN 0.424 nan 8.380 nan 0.000 0.440 75 T N -1.187 113.264 114.554 -0.172 0.000 2.759 75 T HA -0.123 4.225 4.350 -0.002 0.000 0.269 75 T C 1.665 176.278 174.700 -0.144 0.000 1.042 75 T CA 1.368 63.413 62.100 -0.091 0.000 1.140 75 T CB -0.333 68.496 68.868 -0.065 0.000 0.864 75 T HN 0.405 nan 8.240 nan 0.000 0.455 76 C N -0.105 119.031 119.300 -0.273 0.000 3.019 76 C HA 0.199 4.658 4.460 -0.002 0.000 0.295 76 C C 0.631 175.297 174.990 -0.541 0.000 1.256 76 C CA -0.553 58.209 59.018 -0.426 0.000 1.706 76 C CB -0.355 27.031 27.740 -0.590 0.000 2.153 76 C HN 0.531 nan 8.230 nan 0.000 0.618 77 H N 1.335 120.354 119.070 -0.086 0.000 2.418 77 H HA 0.236 4.791 4.556 -0.002 0.000 0.238 77 H C -0.670 174.687 175.328 0.048 0.000 1.403 77 H CA -0.128 55.914 56.048 -0.011 0.000 1.419 77 H CB -0.185 29.596 29.762 0.032 0.000 1.463 77 H HN 0.237 nan 8.280 nan 0.000 0.515 78 N N 2.994 121.754 118.700 0.100 0.000 2.482 78 N HA -0.017 4.722 4.740 -0.002 0.000 0.242 78 N C 1.664 177.257 175.510 0.140 0.000 1.100 78 N CA 0.002 53.115 53.050 0.104 0.000 0.946 78 N CB 1.056 39.580 38.487 0.061 0.000 1.227 78 N HN 0.368 nan 8.380 nan 0.000 0.508 79 V N 2.451 122.483 119.914 0.196 0.000 2.546 79 V HA -0.116 4.003 4.120 -0.002 0.000 0.254 79 V C 1.796 177.973 176.094 0.139 0.000 1.076 79 V CA 2.162 64.558 62.300 0.161 0.000 1.087 79 V CB -0.942 31.011 31.823 0.217 0.000 0.674 79 V HN 0.502 nan 8.190 nan 0.000 0.470 80 G N -0.258 108.642 108.800 0.165 0.000 2.650 80 G HA2 0.161 4.120 3.960 -0.002 0.000 0.214 80 G HA3 0.161 4.120 3.960 -0.002 0.000 0.214 80 G C 0.998 175.958 174.900 0.101 0.000 1.136 80 G CA 0.445 45.627 45.100 0.137 0.000 0.789 80 G HN 0.578 nan 8.290 nan 0.000 0.536 81 L N 0.175 121.448 121.223 0.083 0.000 3.186 81 L HA 0.362 4.701 4.340 -0.002 0.000 0.292 81 L C 1.473 178.352 176.870 0.014 0.000 1.303 81 L CA 0.073 54.944 54.840 0.052 0.000 0.940 81 L CB 0.603 42.685 42.059 0.037 0.000 1.358 81 L HN 0.215 nan 8.230 nan 0.000 0.581 82 G N -0.140 108.677 108.800 0.028 0.000 2.189 82 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.267 82 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.267 82 G C 0.996 175.897 174.900 0.001 0.000 0.975 82 G CA 0.288 45.392 45.100 0.006 0.000 0.644 82 G HN 0.852 nan 8.290 nan 0.000 0.537 83 G N -2.105 106.712 108.800 0.028 0.000 2.194 83 G HA2 0.203 4.162 3.960 -0.002 0.000 0.236 83 G HA3 0.203 4.162 3.960 -0.002 0.000 0.236 83 G C 1.462 176.421 174.900 0.099 0.000 0.987 83 G CA 1.008 46.144 45.100 0.060 0.000 0.635 83 G HN 2.048 nan 8.290 nan 0.000 0.520 84 G N 0.035 108.850 108.800 0.025 0.000 3.134 84 G HA2 0.557 4.516 3.960 -0.002 0.000 0.158 84 G HA3 0.557 4.516 3.960 -0.002 0.000 0.158 84 G C 0.378 175.243 174.900 -0.057 0.000 1.334 84 G CA 1.038 46.144 45.100 0.010 0.000 1.001 84 G HN 0.790 nan 8.290 nan 0.000 0.600 85 D N -1.481 118.852 120.400 -0.111 0.000 2.563 85 D HA 0.070 4.709 4.640 -0.002 0.000 0.256 85 D C 1.115 177.360 176.300 -0.092 0.000 1.400 85 D CA -0.304 53.631 54.000 -0.107 0.000 0.800 85 D CB -0.705 40.011 40.800 -0.140 0.000 1.145 85 D HN 0.404 nan 8.370 nan 0.000 0.501 86 L N -0.365 120.770 121.223 -0.147 0.000 3.991 86 L HA -0.270 4.069 4.340 -0.002 0.000 0.437 86 L C -0.333 176.547 176.870 0.017 0.000 1.138 86 L CA 1.058 55.840 54.840 -0.096 0.000 0.964 86 L CB -1.819 40.270 42.059 0.050 0.000 1.867 86 L HN 0.223 nan 8.230 nan 0.000 1.028 87 Q N -0.841 118.909 119.800 -0.084 0.000 2.301 87 Q HA 0.669 5.008 4.340 -0.002 0.000 0.267 87 Q C 1.052 176.938 176.000 -0.189 0.000 1.035 87 Q CA 0.255 56.026 55.803 -0.052 0.000 0.856 87 Q CB 1.802 30.495 28.738 -0.075 0.000 1.337 87 Q HN 0.132 nan 8.270 nan 0.000 0.450 88 A N 1.782 124.517 122.820 -0.143 0.000 1.845 88 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 88 A C 0.845 178.302 177.584 -0.213 0.000 1.195 88 A CA 2.028 53.913 52.037 -0.253 0.000 0.616 88 A CB -0.295 18.662 19.000 -0.071 0.000 0.832 88 A HN 0.745 nan 8.150 nan 0.000 0.443 89 T N -2.910 111.564 114.554 -0.134 0.000 2.893 89 T HA 0.591 4.940 4.350 -0.002 0.000 0.291 89 T C -0.329 174.306 174.700 -0.108 0.000 1.028 89 T CA -0.365 61.663 62.100 -0.119 0.000 0.995 89 T CB 1.634 70.441 68.868 -0.101 0.000 1.051 89 T HN 0.098 nan 8.240 nan 0.000 0.470 90 S N 2.064 117.705 115.700 -0.098 0.000 2.560 90 S HA 0.417 4.886 4.470 -0.002 0.000 0.284 90 S C 0.633 175.148 174.600 -0.142 0.000 1.327 90 S CA -0.447 57.682 58.200 -0.118 0.000 1.055 90 S CB 0.413 63.555 63.200 -0.098 0.000 0.868 90 S HN 1.008 nan 8.310 nan 0.000 0.506 91 T N 1.389 115.819 114.554 -0.207 0.000 2.809 91 T HA 0.620 4.969 4.350 -0.002 0.000 0.296 91 T C 0.615 175.182 174.700 -0.221 0.000 1.015 91 T CA -0.505 61.431 62.100 -0.273 0.000 0.954 91 T CB 0.858 69.410 68.868 -0.527 0.000 0.950 91 T HN 0.526 nan 8.240 nan 0.000 0.450 92 G N 2.442 111.177 108.800 -0.109 0.000 3.286 92 G HA2 0.252 4.211 3.960 -0.002 0.000 0.173 92 G HA3 0.252 4.211 3.960 -0.002 0.000 0.173 92 G C -0.214 174.718 174.900 0.052 0.000 1.704 92 G CA -0.504 44.585 45.100 -0.018 0.000 1.041 92 G HN 0.923 nan 8.290 nan 0.000 0.561 93 H N -0.282 118.802 119.070 0.023 0.000 2.886 93 H HA 0.397 4.952 4.556 -0.002 0.000 0.329 93 H C 1.337 176.716 175.328 0.084 0.000 1.044 93 H CA 1.309 57.392 56.048 0.058 0.000 1.456 93 H CB 0.588 30.378 29.762 0.046 0.000 1.464 93 H HN 0.936 nan 8.280 nan 0.000 0.573 94 G N 4.258 112.837 108.800 -0.368 0.000 2.179 94 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 94 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 94 G C 0.794 175.780 174.900 0.143 0.000 0.977 94 G CA 0.175 45.176 45.100 -0.164 0.000 0.641 94 G HN 0.975 nan 8.290 nan 0.000 0.533 95 W N -0.442 120.803 121.300 -0.092 0.000 2.279 95 W HA -0.208 4.451 4.660 -0.002 0.000 0.275 95 W C 0.120 176.631 176.519 -0.013 0.000 1.083 95 W CA 1.024 58.345 57.345 -0.040 0.000 0.504 95 W CB -1.334 28.104 29.460 -0.038 0.000 2.112 95 W HN 0.475 nan 8.180 nan 0.000 1.261 96 Q N 1.996 121.821 119.800 0.041 0.000 2.247 96 Q HA 0.026 4.365 4.340 -0.002 0.000 0.288 96 Q C 0.595 176.540 176.000 -0.091 0.000 1.079 96 Q CA 0.977 56.781 55.803 0.003 0.000 0.932 96 Q CB 0.599 29.360 28.738 0.038 0.000 1.133 96 Q HN 0.050 nan 8.270 nan 0.000 0.377 97 K N 1.893 122.239 120.400 -0.090 0.000 2.349 97 K HA 0.198 4.517 4.320 -0.002 0.000 0.288 97 K C 0.398 176.964 176.600 -0.056 0.000 1.058 97 K CA -0.093 56.129 56.287 -0.108 0.000 0.953 97 K CB 0.802 33.251 32.500 -0.085 0.000 0.997 97 K HN 0.682 nan 8.250 nan 0.000 0.477 98 G N 3.373 112.137 108.800 -0.060 0.000 2.684 98 G HA2 0.065 4.024 3.960 -0.002 0.000 0.255 98 G HA3 0.065 4.024 3.960 -0.002 0.000 0.255 98 G C -1.297 173.589 174.900 -0.023 0.000 1.219 98 G CA -0.864 44.220 45.100 -0.027 0.000 0.901 98 G HN 0.403 nan 8.290 nan 0.000 0.548 99 P HA 0.121 nan 4.420 nan 0.000 0.235 99 P C 0.242 177.529 177.300 -0.022 0.000 1.177 99 P CA 0.525 63.625 63.100 0.000 0.000 0.785 99 P CB 0.573 32.289 31.700 0.027 0.000 0.885 100 R N 0.093 120.576 120.500 -0.029 0.000 2.744 100 R HA 0.272 4.611 4.340 -0.002 0.000 0.279 100 R C 0.004 176.256 176.300 -0.079 0.000 0.977 100 R CA -1.013 55.033 56.100 -0.091 0.000 0.906 100 R CB 0.254 30.545 30.300 -0.015 0.000 1.197 100 R HN 0.016 nan 8.270 nan 0.000 0.463 101 N N 1.032 119.630 118.700 -0.169 0.000 2.294 101 N HA -0.071 4.668 4.740 -0.002 0.000 0.263 101 N C -0.465 175.166 175.510 0.202 0.000 1.281 101 N CA 0.293 53.324 53.050 -0.031 0.000 0.846 101 N CB 0.655 39.124 38.487 -0.030 0.000 1.061 101 N HN 0.553 nan 8.380 nan 0.000 0.478 102 A N 5.991 128.879 122.820 0.114 0.000 2.489 102 A HA 0.173 4.492 4.320 -0.002 0.000 0.289 102 A C -1.831 175.910 177.584 0.261 0.000 1.216 102 A CA -1.085 51.069 52.037 0.195 0.000 0.883 102 A CB -0.075 18.910 19.000 -0.025 0.000 1.110 102 A HN 0.522 nan 8.150 nan 0.000 0.523 103 P HA 0.038 nan 4.420 nan 0.000 0.270 103 P C 0.585 177.961 177.300 0.127 0.000 1.223 103 P CA 0.018 63.236 63.100 0.196 0.000 0.785 103 P CB 0.427 32.145 31.700 0.029 0.000 0.923 104 T N 0.071 114.653 114.554 0.047 0.000 2.716 104 T HA -0.028 4.321 4.350 -0.002 0.000 0.335 104 T C 0.976 175.647 174.700 -0.050 0.000 1.081 104 T CA 0.042 62.156 62.100 0.022 0.000 1.073 104 T CB -0.001 68.861 68.868 -0.009 0.000 0.993 104 T HN 0.243 nan 8.240 nan 0.000 0.547 105 V N 3.323 123.204 119.914 -0.055 0.000 3.528 105 V HA 0.407 4.526 4.120 -0.002 0.000 0.294 105 V C 0.305 176.315 176.094 -0.140 0.000 1.404 105 V CA -0.057 62.158 62.300 -0.141 0.000 1.065 105 V CB -0.294 31.473 31.823 -0.093 0.000 0.904 105 V HN 0.651 nan 8.190 nan 0.000 0.435 106 L N 2.071 123.238 121.223 -0.093 0.000 2.360 106 L HA 0.375 4.714 4.340 -0.002 0.000 0.276 106 L C 1.140 177.957 176.870 -0.089 0.000 1.121 106 L CA 0.647 55.429 54.840 -0.097 0.000 0.845 106 L CB 0.050 42.079 42.059 -0.050 0.000 1.143 106 L HN 0.489 nan 8.230 nan 0.000 0.452 107 N N -0.139 118.485 118.700 -0.127 0.000 2.900 107 N HA -0.286 4.453 4.740 -0.002 0.000 0.240 107 N C 1.326 176.723 175.510 -0.189 0.000 0.953 107 N CA 0.787 53.770 53.050 -0.112 0.000 0.950 107 N CB -0.940 37.633 38.487 0.143 0.000 1.102 107 N HN 0.853 nan 8.380 nan 0.000 0.593 108 S N -0.213 115.363 115.700 -0.206 0.000 2.420 108 S HA -0.207 4.262 4.470 -0.002 0.000 0.237 108 S C 1.844 176.286 174.600 -0.264 0.000 1.023 108 S CA 1.301 59.380 58.200 -0.202 0.000 0.991 108 S CB -0.493 62.582 63.200 -0.208 0.000 0.792 108 S HN 0.361 nan 8.310 nan 0.000 0.488 109 V N 0.977 120.636 119.914 -0.425 0.000 2.313 109 V HA -0.207 3.912 4.120 -0.002 0.000 0.253 109 V C 1.806 177.646 176.094 -0.423 0.000 1.070 109 V CA 2.109 64.102 62.300 -0.513 0.000 1.057 109 V CB -0.890 30.489 31.823 -0.740 0.000 0.653 109 V HN 0.605 nan 8.190 nan 0.000 0.450 110 F N 0.616 120.522 119.950 -0.073 0.000 2.811 110 F HA 0.247 4.773 4.527 -0.001 0.000 0.301 110 F C 1.098 176.858 175.800 -0.066 0.000 1.151 110 F CA -0.670 57.296 58.000 -0.057 0.000 1.412 110 F CB -0.918 38.059 39.000 -0.038 0.000 1.113 110 F HN 0.271 nan 8.300 nan 0.000 0.579 111 N N 0.216 118.937 118.700 0.036 0.000 2.524 111 N HA 0.126 4.865 4.740 -0.002 0.000 0.283 111 N C 1.235 176.702 175.510 -0.072 0.000 1.142 111 N CA 0.612 53.643 53.050 -0.031 0.000 0.984 111 N CB 1.392 39.820 38.487 -0.097 0.000 1.155 111 N HN 0.087 nan 8.380 nan 0.000 0.467 112 T N -3.241 111.257 114.554 -0.094 0.000 2.990 112 T HA 0.210 4.559 4.350 -0.002 0.000 0.250 112 T C 0.775 175.379 174.700 -0.161 0.000 1.041 112 T CA -0.318 61.718 62.100 -0.106 0.000 1.010 112 T CB 0.181 69.003 68.868 -0.076 0.000 1.003 112 T HN 0.499 nan 8.240 nan 0.000 0.499 113 A N 1.863 124.533 122.820 -0.251 0.000 2.666 113 A HA 0.413 4.732 4.320 -0.002 0.000 0.312 113 A C 1.265 178.688 177.584 -0.267 0.000 1.471 113 A CA -0.563 51.243 52.037 -0.385 0.000 1.134 113 A CB -0.091 18.441 19.000 -0.780 0.000 1.129 113 A HN 0.471 nan 8.150 nan 0.000 0.539 114 Q N 0.808 120.455 119.800 -0.254 0.000 2.291 114 Q HA -0.034 4.305 4.340 -0.002 0.000 0.205 114 Q C -0.641 175.092 176.000 -0.446 0.000 0.970 114 Q CA 1.068 56.608 55.803 -0.438 0.000 0.876 114 Q CB 0.035 28.364 28.738 -0.681 0.000 0.935 114 Q HN 0.811 nan 8.270 nan 0.000 0.455 115 F N -3.024 117.009 119.950 0.138 0.000 2.541 115 F HA 0.194 4.719 4.527 -0.002 0.000 0.331 115 F C 0.444 176.365 175.800 0.203 0.000 1.057 115 F CA -1.307 56.787 58.000 0.156 0.000 0.975 115 F CB 0.304 39.379 39.000 0.125 0.000 1.246 115 F HN -0.088 nan 8.300 nan 0.000 0.484 116 W N 0.357 121.873 121.300 0.360 0.000 2.409 116 W HA -0.026 4.633 4.660 -0.002 0.000 0.299 116 W C 0.173 176.823 176.519 0.218 0.000 1.203 116 W CA 1.461 58.983 57.345 0.295 0.000 1.298 116 W CB 0.286 29.913 29.460 0.279 0.000 1.127 116 W HN 0.510 nan 8.180 nan 0.000 0.528 117 D N -2.752 117.806 120.400 0.264 0.000 2.755 117 D HA 0.481 5.120 4.640 -0.002 0.000 0.277 117 D C -0.267 175.701 176.300 -0.553 0.000 1.261 117 D CA -0.065 53.748 54.000 -0.311 0.000 0.759 117 D CB 1.046 41.522 40.800 -0.540 0.000 1.279 117 D HN 0.063 nan 8.370 nan 0.000 0.420 118 G N -0.220 107.788 108.800 -1.320 0.000 2.356 118 G HA2 0.296 4.255 3.960 -0.002 0.000 0.300 118 G HA3 0.296 4.255 3.960 -0.002 0.000 0.300 118 G C -1.422 172.686 174.900 -1.321 0.000 1.331 118 G CA -1.137 43.312 45.100 -1.086 0.000 0.905 118 G HN 0.573 nan 8.290 nan 0.000 0.587 119 R N 0.155 120.327 120.500 -0.546 0.000 2.590 119 R HA 0.475 4.814 4.340 -0.002 0.000 0.274 119 R C 1.653 177.746 176.300 -0.345 0.000 1.061 119 R CA 0.354 56.287 56.100 -0.278 0.000 1.081 119 R CB 1.073 31.320 30.300 -0.089 0.000 0.984 119 R HN 0.811 nan 8.270 nan 0.000 0.448 120 A N 3.999 126.664 122.820 -0.258 0.000 1.933 120 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 120 A C 1.844 179.318 177.584 -0.185 0.000 1.175 120 A CA 1.642 53.536 52.037 -0.237 0.000 0.628 120 A CB -0.386 18.525 19.000 -0.148 0.000 0.814 120 A HN 0.844 nan 8.150 nan 0.000 0.444 121 K N -0.815 119.504 120.400 -0.135 0.000 2.155 121 K HA -0.138 4.181 4.320 -0.002 0.000 0.203 121 K C 0.749 177.282 176.600 -0.112 0.000 1.052 121 K CA 1.488 57.715 56.287 -0.100 0.000 0.948 121 K CB -0.334 32.125 32.500 -0.068 0.000 0.728 121 K HN 0.290 nan 8.250 nan 0.000 0.448 122 D N 1.661 121.972 120.400 -0.148 0.000 2.103 122 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 122 D C 2.237 178.440 176.300 -0.162 0.000 0.978 122 D CA 1.030 54.938 54.000 -0.153 0.000 0.829 122 D CB -0.138 40.546 40.800 -0.192 0.000 0.981 122 D HN 0.194 nan 8.370 nan 0.000 0.464 123 L N 0.911 121.975 121.223 -0.266 0.000 2.044 123 L HA -0.080 4.259 4.340 -0.002 0.000 0.205 123 L C 2.501 179.268 176.870 -0.171 0.000 1.075 123 L CA 0.797 55.447 54.840 -0.318 0.000 0.747 123 L CB -0.580 40.997 42.059 -0.804 0.000 0.903 123 L HN -0.047 nan 8.230 nan 0.000 0.435 124 A N 0.318 123.041 122.820 -0.161 0.000 1.818 124 A HA -0.433 3.886 4.320 -0.002 0.000 0.310 124 A C 1.884 179.449 177.584 -0.032 0.000 3.572 124 A CA 2.901 54.890 52.037 -0.081 0.000 0.984 124 A CB -1.110 17.847 19.000 -0.073 0.000 0.719 124 A HN 0.480 nan 8.150 nan 0.000 0.500 125 E N -2.329 117.856 120.200 -0.024 0.000 2.110 125 E HA 0.354 4.703 4.350 -0.002 0.000 0.220 125 E C 1.077 177.691 176.600 0.022 0.000 0.893 125 E CA 0.617 57.016 56.400 -0.001 0.000 1.027 125 E CB -0.132 29.566 29.700 -0.005 0.000 1.017 125 E HN 0.602 nan 8.360 nan 0.000 0.522 126 Q N -1.586 118.233 119.800 0.031 0.000 0.968 126 Q HA -0.271 4.068 4.340 -0.002 0.000 0.349 126 Q C -0.176 175.838 176.000 0.023 0.000 1.042 126 Q CA 1.317 57.148 55.803 0.047 0.000 0.517 126 Q CB -1.441 27.347 28.738 0.083 0.000 5.043 126 Q HN 0.430 nan 8.270 nan 0.000 0.448 127 A N -0.148 122.677 122.820 0.009 0.000 3.453 127 A HA 0.635 4.954 4.320 -0.002 0.000 0.159 127 A C -0.456 177.125 177.584 -0.005 0.000 1.974 127 A CA 0.868 52.901 52.037 -0.008 0.000 1.121 127 A CB 0.167 19.142 19.000 -0.041 0.000 1.879 127 A HN 0.384 nan 8.150 nan 0.000 0.752 128 K N -0.950 119.440 120.400 -0.016 0.000 2.274 128 K HA 0.536 4.855 4.320 -0.002 0.000 0.262 128 K C -0.123 176.460 176.600 -0.028 0.000 0.961 128 K CA 0.127 56.390 56.287 -0.039 0.000 0.833 128 K CB 1.292 33.766 32.500 -0.044 0.000 1.102 128 K HN 0.809 nan 8.250 nan 0.000 0.436 129 G N 2.982 111.761 108.800 -0.036 0.000 2.667 129 G HA2 0.562 4.521 3.960 -0.002 0.000 0.310 129 G HA3 0.562 4.521 3.960 -0.002 0.000 0.310 129 G C -2.495 172.394 174.900 -0.018 0.000 1.259 129 G CA -1.371 43.726 45.100 -0.005 0.000 1.019 129 G HN 0.576 nan 8.290 nan 0.000 0.496 130 P HA 0.262 nan 4.420 nan 0.000 0.282 130 P C 0.025 177.322 177.300 -0.005 0.000 1.249 130 P CA -0.421 62.657 63.100 -0.037 0.000 0.806 130 P CB 1.680 33.350 31.700 -0.049 0.000 0.984 131 V N 2.976 122.853 119.914 -0.061 0.000 2.509 131 V HA -0.034 4.085 4.120 -0.002 0.000 0.297 131 V C -0.239 175.912 176.094 0.095 0.000 1.014 131 V CA 0.872 63.166 62.300 -0.009 0.000 1.127 131 V CB -0.742 31.058 31.823 -0.038 0.000 0.925 131 V HN 0.501 nan 8.190 nan 0.000 0.480 132 Q N 5.187 125.088 119.800 0.168 0.000 2.304 132 Q HA 0.724 5.063 4.340 -0.002 0.000 0.270 132 Q C -0.333 175.769 176.000 0.171 0.000 1.035 132 Q CA -0.114 55.841 55.803 0.254 0.000 0.781 132 Q CB 2.132 31.009 28.738 0.231 0.000 1.261 132 Q HN 0.884 nan 8.270 nan 0.000 0.444 133 A N 3.103 126.015 122.820 0.155 0.000 2.795 133 A HA 0.376 4.695 4.320 -0.002 0.000 0.282 133 A C -2.467 175.162 177.584 0.074 0.000 0.964 133 A CA -1.050 51.052 52.037 0.109 0.000 1.045 133 A CB 0.242 19.300 19.000 0.097 0.000 1.174 133 A HN 0.384 nan 8.150 nan 0.000 0.493 134 P HA 0.264 nan 4.420 nan 0.000 0.275 134 P C 0.249 177.564 177.300 0.025 0.000 1.228 134 P CA 0.394 63.506 63.100 0.020 0.000 0.786 134 P CB 1.630 33.330 31.700 -0.000 0.000 0.927 135 K N 0.526 120.932 120.400 0.010 0.000 8.728 135 K HA -0.129 4.190 4.320 -0.002 0.000 0.494 135 K C 1.740 178.367 176.600 0.045 0.000 0.410 135 K CA 1.695 57.998 56.287 0.028 0.000 1.951 135 K CB -1.892 30.630 32.500 0.036 0.000 0.663 135 K HN 0.707 nan 8.250 nan 0.000 0.974 136 E N 1.480 121.709 120.200 0.048 0.000 2.031 136 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 136 E C 1.962 178.597 176.600 0.059 0.000 0.994 136 E CA 1.947 58.377 56.400 0.049 0.000 0.800 136 E CB -0.291 29.432 29.700 0.038 0.000 0.752 136 E HN 0.613 nan 8.360 nan 0.000 0.447 137 M N -0.326 119.300 119.600 0.042 0.000 2.501 137 M HA 0.098 4.577 4.480 -0.002 0.000 0.261 137 M C 0.161 176.446 176.300 -0.024 0.000 1.129 137 M CA 0.398 55.722 55.300 0.039 0.000 1.126 137 M CB 0.071 32.697 32.600 0.044 0.000 1.359 137 M HN 0.026 nan 8.290 nan 0.000 0.471 138 N N 1.468 120.129 118.700 -0.064 0.000 2.815 138 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 138 N C -1.270 174.160 175.510 -0.133 0.000 1.110 138 N CA 0.171 53.117 53.050 -0.173 0.000 0.699 138 N CB -0.711 37.471 38.487 -0.507 0.000 1.040 138 N HN 0.245 nan 8.380 nan 0.000 0.555 139 N N -0.132 118.533 118.700 -0.058 0.000 2.295 139 N HA 0.347 5.086 4.740 -0.002 0.000 0.293 139 N C -0.791 174.688 175.510 -0.051 0.000 1.040 139 N CA -0.038 52.988 53.050 -0.039 0.000 0.840 139 N CB 1.389 39.881 38.487 0.008 0.000 1.468 139 N HN 0.289 nan 8.380 nan 0.000 0.478 140 T N 0.395 114.907 114.554 -0.070 0.000 2.918 140 T HA 0.255 4.604 4.350 -0.002 0.000 0.302 140 T C -1.677 172.926 174.700 -0.162 0.000 1.045 140 T CA -1.055 60.978 62.100 -0.111 0.000 1.114 140 T CB 1.163 69.972 68.868 -0.099 0.000 0.965 140 T HN 0.231 nan 8.240 nan 0.000 0.540 141 P HA -0.139 nan 4.420 nan 0.000 0.216 141 P C 1.167 178.310 177.300 -0.261 0.000 1.154 141 P CA 1.315 64.091 63.100 -0.540 0.000 0.865 141 P CB -0.013 31.141 31.700 -0.911 0.000 0.789 142 D N -0.901 119.389 120.400 -0.184 0.000 2.144 142 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 142 D C 1.947 178.212 176.300 -0.057 0.000 0.984 142 D CA 1.271 55.209 54.000 -0.104 0.000 0.834 142 D CB -0.400 40.347 40.800 -0.088 0.000 0.955 142 D HN 0.163 nan 8.370 nan 0.000 0.465 143 Q N -0.502 119.269 119.800 -0.049 0.000 2.119 143 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 143 Q C 2.352 178.362 176.000 0.016 0.000 0.972 143 Q CA 1.041 56.837 55.803 -0.011 0.000 0.847 143 Q CB 0.152 28.885 28.738 -0.009 0.000 0.903 143 Q HN 0.237 nan 8.270 nan 0.000 0.433 144 V N 0.036 119.960 119.914 0.017 0.000 2.343 144 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 144 V C 2.148 178.270 176.094 0.047 0.000 1.051 144 V CA 1.431 63.769 62.300 0.064 0.000 1.036 144 V CB -0.400 31.507 31.823 0.140 0.000 0.654 144 V HN 0.193 nan 8.190 nan 0.000 0.451 145 V N -0.488 119.439 119.914 0.021 0.000 2.515 145 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 145 V C 2.391 178.470 176.094 -0.025 0.000 1.058 145 V CA 1.829 64.117 62.300 -0.020 0.000 1.064 145 V CB -0.713 31.087 31.823 -0.038 0.000 0.675 145 V HN 0.503 nan 8.190 nan 0.000 0.461 146 K N -0.103 120.294 120.400 -0.006 0.000 2.057 146 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 146 K C 2.295 178.913 176.600 0.031 0.000 1.049 146 K CA 1.970 58.261 56.287 0.007 0.000 0.931 146 K CB -0.384 32.123 32.500 0.012 0.000 0.714 146 K HN 0.477 nan 8.250 nan 0.000 0.440 147 T N 1.705 116.289 114.554 0.050 0.000 2.674 147 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 147 T C 1.824 176.582 174.700 0.097 0.000 1.039 147 T CA 1.099 63.247 62.100 0.081 0.000 1.150 147 T CB -0.236 68.686 68.868 0.090 0.000 0.864 147 T HN 0.086 nan 8.240 nan 0.000 0.427 148 L N 0.917 122.178 121.223 0.063 0.000 1.971 148 L HA -0.195 4.144 4.340 -0.002 0.000 0.215 148 L C 2.423 179.351 176.870 0.096 0.000 1.072 148 L CA 1.670 56.553 54.840 0.072 0.000 0.758 148 L CB -0.678 41.346 42.059 -0.059 0.000 0.889 148 L HN 0.306 nan 8.230 nan 0.000 0.433 149 N N -0.878 117.830 118.700 0.014 0.000 2.334 149 N HA -0.210 4.529 4.740 -0.002 0.000 0.187 149 N C 1.879 177.421 175.510 0.053 0.000 1.016 149 N CA 1.293 54.352 53.050 0.015 0.000 0.879 149 N CB -0.059 38.416 38.487 -0.020 0.000 0.965 149 N HN 0.373 nan 8.380 nan 0.000 0.438 150 S N 0.021 115.763 115.700 0.071 0.000 2.453 150 S HA 0.014 4.483 4.470 -0.002 0.000 0.231 150 S C 0.604 175.255 174.600 0.086 0.000 1.005 150 S CA 0.337 58.580 58.200 0.072 0.000 0.949 150 S CB -0.085 63.160 63.200 0.075 0.000 0.774 150 S HN 0.153 nan 8.310 nan 0.000 0.510 151 I N 2.631 123.279 120.570 0.130 0.000 2.337 151 I HA 0.343 4.511 4.170 -0.002 0.000 0.285 151 I C -1.808 174.380 176.117 0.119 0.000 1.041 151 I CA -2.561 58.809 61.300 0.116 0.000 1.199 151 I CB 1.887 39.970 38.000 0.138 0.000 1.370 151 I HN -0.015 nan 8.210 nan 0.000 0.470 152 P HA -0.228 nan 4.420 nan 0.000 0.214 152 P C 1.003 178.348 177.300 0.075 0.000 1.172 152 P CA 1.505 64.644 63.100 0.065 0.000 0.925 152 P CB 0.237 31.957 31.700 0.034 0.000 0.793 153 D N -2.482 117.929 120.400 0.018 0.000 2.220 153 D HA -0.208 4.431 4.640 -0.002 0.000 0.198 153 D C 1.806 178.150 176.300 0.073 0.000 1.001 153 D CA 1.143 55.138 54.000 -0.008 0.000 0.875 153 D CB -0.709 40.024 40.800 -0.111 0.000 0.921 153 D HN 0.216 nan 8.370 nan 0.000 0.454 154 Y N -0.200 120.166 120.300 0.110 0.000 2.373 154 Y HA -0.043 4.506 4.550 -0.001 0.000 0.293 154 Y C 2.266 178.359 175.900 0.321 0.000 1.129 154 Y CA 0.106 58.322 58.100 0.193 0.000 1.226 154 Y CB -0.470 38.124 38.460 0.224 0.000 1.000 154 Y HN -0.101 nan 8.280 nan 0.000 0.549 155 V N -0.460 119.676 119.914 0.370 0.000 2.255 155 V HA -0.268 3.851 4.120 -0.002 0.000 0.243 155 V C 2.588 178.836 176.094 0.257 0.000 1.038 155 V CA 1.651 64.119 62.300 0.279 0.000 1.008 155 V CB -1.514 30.397 31.823 0.147 0.000 0.645 155 V HN 0.344 nan 8.190 nan 0.000 0.449 156 A N -0.428 122.497 122.820 0.175 0.000 2.042 156 A HA -0.229 4.090 4.320 -0.002 0.000 0.222 156 A C 2.235 179.906 177.584 0.144 0.000 1.167 156 A CA 2.077 54.192 52.037 0.129 0.000 0.649 156 A CB -0.611 18.439 19.000 0.083 0.000 0.809 156 A HN 0.531 nan 8.150 nan 0.000 0.457 157 L N -2.919 118.418 121.223 0.190 0.000 2.162 157 L HA -0.013 4.326 4.340 -0.002 0.000 0.205 157 L C 2.353 179.300 176.870 0.129 0.000 1.086 157 L CA 0.697 55.616 54.840 0.132 0.000 0.778 157 L CB -0.298 41.845 42.059 0.140 0.000 0.928 157 L HN 0.399 nan 8.230 nan 0.000 0.446 158 F N 0.535 120.583 119.950 0.163 0.000 2.146 158 F HA -0.192 4.333 4.527 -0.002 0.000 0.298 158 F C 2.509 178.437 175.800 0.213 0.000 1.096 158 F CA 1.428 59.561 58.000 0.221 0.000 1.275 158 F CB -0.141 38.953 39.000 0.158 0.000 1.008 158 F HN -0.142 nan 8.300 nan 0.000 0.480 159 K N 0.358 120.954 120.400 0.327 0.000 2.044 159 K HA -0.227 4.092 4.320 -0.002 0.000 0.210 159 K C 2.005 178.686 176.600 0.135 0.000 1.049 159 K CA 1.735 58.144 56.287 0.204 0.000 0.927 159 K CB -0.153 32.432 32.500 0.142 0.000 0.713 159 K HN 0.140 nan 8.250 nan 0.000 0.443 160 K N -0.144 120.311 120.400 0.093 0.000 2.032 160 K HA -0.144 4.175 4.320 -0.002 0.000 0.209 160 K C 2.175 178.750 176.600 -0.041 0.000 1.048 160 K CA 1.459 57.761 56.287 0.024 0.000 0.927 160 K CB -0.160 32.344 32.500 0.008 0.000 0.712 160 K HN 0.160 nan 8.250 nan 0.000 0.441 161 A N 0.525 123.297 122.820 -0.080 0.000 1.968 161 A HA -0.019 4.299 4.320 -0.002 0.000 0.217 161 A C 0.523 177.731 177.584 -0.627 0.000 1.169 161 A CA 0.876 52.700 52.037 -0.354 0.000 0.638 161 A CB -0.004 18.731 19.000 -0.442 0.000 0.812 161 A HN 0.195 nan 8.150 nan 0.000 0.446 162 F N -0.739 119.241 119.950 0.050 0.000 2.564 162 F HA 0.356 4.882 4.527 -0.002 0.000 0.361 162 F C -1.996 173.844 175.800 0.066 0.000 1.161 162 F CA -2.001 56.041 58.000 0.069 0.000 1.198 162 F CB 1.608 40.680 39.000 0.120 0.000 1.424 162 F HN 0.022 nan 8.300 nan 0.000 0.517 163 P HA 0.004 nan 4.420 nan 0.000 0.217 163 P C 1.675 179.029 177.300 0.090 0.000 1.154 163 P CA 0.961 64.113 63.100 0.087 0.000 0.841 163 P CB 0.348 32.069 31.700 0.035 0.000 0.788 164 G N -0.270 108.586 108.800 0.093 0.000 3.026 164 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.208 164 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.208 164 G C 0.141 175.083 174.900 0.070 0.000 1.169 164 G CA -0.060 45.082 45.100 0.070 0.000 0.788 164 G HN 0.299 nan 8.290 nan 0.000 0.533 165 E N 0.131 120.384 120.200 0.087 0.000 2.166 165 E HA 0.284 4.633 4.350 -0.002 0.000 0.275 165 E C 0.119 176.750 176.600 0.052 0.000 0.941 165 E CA -0.678 55.763 56.400 0.069 0.000 0.784 165 E CB 1.639 31.386 29.700 0.079 0.000 1.115 165 E HN -0.006 nan 8.360 nan 0.000 0.399 166 K N 0.414 120.833 120.400 0.033 0.000 2.209 166 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 166 K C 0.243 176.852 176.600 0.015 0.000 1.048 166 K CA 0.958 57.258 56.287 0.023 0.000 0.940 166 K CB 0.121 32.629 32.500 0.014 0.000 0.729 166 K HN 0.256 nan 8.250 nan 0.000 0.451 167 D N -0.873 119.531 120.400 0.007 0.000 2.476 167 D HA 0.160 4.799 4.640 -0.002 0.000 0.251 167 D C -2.217 174.064 176.300 -0.031 0.000 1.291 167 D CA -1.971 52.018 54.000 -0.018 0.000 0.939 167 D CB 1.825 42.602 40.800 -0.039 0.000 1.221 167 D HN -0.151 nan 8.370 nan 0.000 0.567 168 P HA 0.064 nan 4.420 nan 0.000 0.245 168 P C 0.477 177.634 177.300 -0.238 0.000 1.199 168 P CA 0.035 63.138 63.100 0.005 0.000 0.807 168 P CB 0.781 32.617 31.700 0.226 0.000 1.002 169 V N 2.475 122.142 119.914 -0.411 0.000 2.149 169 V HA 0.139 4.258 4.120 -0.002 0.000 0.245 169 V C 0.596 176.386 176.094 -0.507 0.000 1.349 169 V CA 0.558 62.346 62.300 -0.854 0.000 1.289 169 V CB -1.208 30.225 31.823 -0.651 0.000 1.401 169 V HN 0.304 nan 8.190 nan 0.000 0.501 170 T N -0.956 113.342 114.554 -0.428 0.000 2.906 170 T HA 0.426 4.775 4.350 -0.002 0.000 0.295 170 T C 0.430 175.077 174.700 -0.088 0.000 1.061 170 T CA -0.596 61.394 62.100 -0.183 0.000 1.000 170 T CB 1.526 70.322 68.868 -0.120 0.000 1.103 170 T HN 0.074 nan 8.240 nan 0.000 0.486 171 F N 1.257 121.126 119.950 -0.134 0.000 2.287 171 F HA -0.051 4.475 4.527 -0.002 0.000 0.301 171 F C 1.690 177.452 175.800 -0.063 0.000 1.069 171 F CA 1.757 59.711 58.000 -0.077 0.000 1.372 171 F CB -0.245 38.720 39.000 -0.059 0.000 1.056 171 F HN 0.832 nan 8.300 nan 0.000 0.523 172 D N -0.624 119.757 120.400 -0.032 0.000 2.120 172 D HA -0.156 4.483 4.640 -0.002 0.000 0.202 172 D C 1.977 178.153 176.300 -0.207 0.000 0.972 172 D CA 1.245 55.173 54.000 -0.121 0.000 0.837 172 D CB -0.112 40.656 40.800 -0.054 0.000 0.989 172 D HN 0.105 nan 8.370 nan 0.000 0.469 173 N N 0.164 118.691 118.700 -0.289 0.000 2.188 173 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 173 N C 1.773 177.159 175.510 -0.208 0.000 1.018 173 N CA 0.520 53.217 53.050 -0.590 0.000 0.858 173 N CB -0.370 37.545 38.487 -0.954 0.000 0.989 173 N HN 0.334 nan 8.380 nan 0.000 0.426 174 M N 0.818 120.441 119.600 0.039 0.000 2.106 174 M HA -0.167 4.312 4.480 -0.002 0.000 0.259 174 M C 1.837 178.084 176.300 -0.089 0.000 1.068 174 M CA 1.581 56.944 55.300 0.104 0.000 1.100 174 M CB -0.149 32.491 32.600 0.067 0.000 1.351 174 M HN 0.148 nan 8.290 nan 0.000 0.404 175 A N 0.603 123.277 122.820 -0.243 0.000 1.855 175 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 175 A C 2.054 179.588 177.584 -0.084 0.000 1.191 175 A CA 1.788 53.685 52.037 -0.233 0.000 0.613 175 A CB -0.619 18.170 19.000 -0.351 0.000 0.829 175 A HN 0.562 nan 8.150 nan 0.000 0.442 176 K N -0.200 120.173 120.400 -0.044 0.000 2.034 176 K HA -0.238 4.081 4.320 -0.002 0.000 0.214 176 K C 2.336 179.021 176.600 0.142 0.000 1.051 176 K CA 1.527 57.860 56.287 0.077 0.000 0.931 176 K CB -0.473 32.131 32.500 0.174 0.000 0.715 176 K HN 0.460 nan 8.250 nan 0.000 0.446 177 A N 1.532 124.476 122.820 0.207 0.000 1.858 177 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 177 A C 2.215 179.850 177.584 0.084 0.000 1.190 177 A CA 1.446 53.570 52.037 0.145 0.000 0.617 177 A CB -0.702 18.353 19.000 0.092 0.000 0.827 177 A HN 0.220 nan 8.150 nan 0.000 0.443 178 I N -0.283 120.324 120.570 0.063 0.000 2.113 178 I HA -0.363 3.806 4.170 -0.002 0.000 0.242 178 I C 2.569 178.755 176.117 0.115 0.000 1.057 178 I CA 2.225 63.594 61.300 0.115 0.000 1.314 178 I CB -0.269 37.774 38.000 0.072 0.000 1.022 178 I HN 0.465 nan 8.210 nan 0.000 0.408 179 E N -0.551 119.671 120.200 0.036 0.000 2.150 179 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 179 E C 2.240 178.815 176.600 -0.042 0.000 0.985 179 E CA 1.055 57.441 56.400 -0.022 0.000 0.814 179 E CB 0.003 29.677 29.700 -0.043 0.000 0.752 179 E HN 0.305 nan 8.360 nan 0.000 0.466 180 V N 0.851 120.768 119.914 0.005 0.000 2.515 180 V HA -0.220 3.899 4.120 -0.002 0.000 0.250 180 V C 1.838 177.941 176.094 0.015 0.000 1.058 180 V CA 1.425 63.722 62.300 -0.005 0.000 1.064 180 V CB -0.381 31.450 31.823 0.013 0.000 0.675 180 V HN 0.282 nan 8.190 nan 0.000 0.461 181 F N 1.687 121.580 119.950 -0.095 0.000 2.146 181 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 181 F C 2.308 178.001 175.800 -0.177 0.000 1.096 181 F CA 1.866 59.792 58.000 -0.123 0.000 1.275 181 F CB -0.354 38.577 39.000 -0.116 0.000 1.008 181 F HN 0.296 nan 8.300 nan 0.000 0.480 182 E N 0.521 120.471 120.200 -0.417 0.000 2.153 182 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 182 E C 2.405 178.742 176.600 -0.439 0.000 0.988 182 E CA 0.904 56.984 56.400 -0.532 0.000 0.811 182 E CB -0.537 28.979 29.700 -0.307 0.000 0.746 182 E HN 0.472 nan 8.360 nan 0.000 0.466 183 A N 1.831 124.462 122.820 -0.314 0.000 1.927 183 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 183 A C 2.511 179.930 177.584 -0.275 0.000 1.185 183 A CA 2.420 54.287 52.037 -0.284 0.000 0.639 183 A CB -1.272 17.620 19.000 -0.180 0.000 0.820 183 A HN 0.435 nan 8.150 nan 0.000 0.451 184 T N -2.100 112.286 114.554 -0.281 0.000 3.035 184 T HA 0.155 4.504 4.350 -0.002 0.000 0.268 184 T C 0.893 175.410 174.700 -0.304 0.000 1.109 184 T CA 0.540 62.493 62.100 -0.246 0.000 1.119 184 T CB -0.506 68.249 68.868 -0.188 0.000 0.900 184 T HN 0.272 nan 8.240 nan 0.000 0.503 185 L N 3.387 124.345 121.223 -0.443 0.000 2.650 185 L HA 0.389 4.728 4.340 -0.002 0.000 0.239 185 L C 0.485 177.214 176.870 -0.234 0.000 1.412 185 L CA -0.433 54.180 54.840 -0.378 0.000 1.219 185 L CB -0.831 40.931 42.059 -0.496 0.000 1.534 185 L HN 0.497 nan 8.230 nan 0.000 0.430 186 I N -2.020 118.458 120.570 -0.152 0.000 2.982 186 I HA 0.602 4.771 4.170 -0.002 0.000 0.312 186 I C 0.173 176.284 176.117 -0.010 0.000 1.041 186 I CA -0.526 60.742 61.300 -0.054 0.000 1.053 186 I CB 2.390 40.398 38.000 0.014 0.000 1.248 186 I HN 0.111 nan 8.210 nan 0.000 0.471 187 T N 0.604 115.179 114.554 0.035 0.000 3.410 187 T HA 0.536 4.885 4.350 -0.002 0.000 0.328 187 T C -2.698 172.022 174.700 0.034 0.000 1.567 187 T CA -1.481 60.633 62.100 0.023 0.000 1.626 187 T CB 0.251 69.127 68.868 0.014 0.000 0.939 187 T HN 0.457 nan 8.240 nan 0.000 0.656 188 P HA 0.269 nan 4.420 nan 0.000 0.274 188 P C 0.066 177.376 177.300 0.017 0.000 1.260 188 P CA 0.192 63.306 63.100 0.025 0.000 0.793 188 P CB 0.330 32.041 31.700 0.019 0.000 1.048 189 D N -2.601 117.806 120.400 0.011 0.000 2.792 189 D HA -0.170 4.469 4.640 -0.002 0.000 0.231 189 D C -0.234 176.076 176.300 0.017 0.000 1.160 189 D CA 0.889 54.894 54.000 0.009 0.000 0.697 189 D CB -2.173 38.630 40.800 0.006 0.000 1.070 189 D HN 0.508 nan 8.370 nan 0.000 0.426 190 S N -0.291 115.424 115.700 0.025 0.000 2.552 190 S HA 0.172 4.641 4.470 -0.002 0.000 0.289 190 S C -0.784 173.845 174.600 0.049 0.000 1.304 190 S CA -0.719 57.499 58.200 0.030 0.000 1.063 190 S CB 1.745 64.960 63.200 0.025 0.000 0.848 190 S HN -0.152 nan 8.310 nan 0.000 0.499 191 P HA -0.255 nan 4.420 nan 0.000 0.226 191 P C 1.073 178.443 177.300 0.117 0.000 1.154 191 P CA 1.604 64.744 63.100 0.067 0.000 0.901 191 P CB -0.173 31.558 31.700 0.053 0.000 0.788 192 F N 0.652 120.583 119.950 -0.032 0.000 2.259 192 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 192 F C 1.598 177.432 175.800 0.058 0.000 1.088 192 F CA 1.392 59.387 58.000 -0.008 0.000 1.358 192 F CB -0.560 38.355 39.000 -0.141 0.000 1.040 192 F HN -0.215 nan 8.300 nan 0.000 0.505 193 D N -0.257 120.118 120.400 -0.043 0.000 2.183 193 D HA -0.127 4.512 4.640 -0.002 0.000 0.203 193 D C 2.124 178.360 176.300 -0.107 0.000 0.969 193 D CA 0.885 54.818 54.000 -0.112 0.000 0.842 193 D CB -0.173 40.621 40.800 -0.010 0.000 0.957 193 D HN 0.327 nan 8.370 nan 0.000 0.484 194 Q N -0.838 118.937 119.800 -0.042 0.000 2.311 194 Q HA -0.105 4.234 4.340 -0.002 0.000 0.203 194 Q C 1.812 177.791 176.000 -0.035 0.000 0.954 194 Q CA 0.466 56.250 55.803 -0.031 0.000 0.885 194 Q CB -0.240 28.500 28.738 0.004 0.000 0.963 194 Q HN 0.510 nan 8.270 nan 0.000 0.471 195 Y N 0.980 121.180 120.300 -0.168 0.000 2.263 195 Y HA -0.088 4.461 4.550 -0.002 0.000 0.292 195 Y C 1.829 177.583 175.900 -0.243 0.000 1.130 195 Y CA 0.984 58.974 58.100 -0.183 0.000 1.179 195 Y CB -0.046 38.311 38.460 -0.171 0.000 0.998 195 Y HN -0.018 nan 8.280 nan 0.000 0.532 196 L N -0.114 120.932 121.223 -0.294 0.000 2.376 196 L HA -0.099 4.240 4.340 -0.002 0.000 0.219 196 L C 2.109 178.844 176.870 -0.226 0.000 1.133 196 L CA 1.033 55.693 54.840 -0.301 0.000 0.816 196 L CB -0.275 41.606 42.059 -0.297 0.000 0.933 196 L HN 0.123 nan 8.230 nan 0.000 0.449 197 K N -0.698 119.586 120.400 -0.193 0.000 2.108 197 K HA 0.130 4.449 4.320 -0.002 0.000 0.204 197 K C 1.623 178.137 176.600 -0.143 0.000 1.036 197 K CA 0.976 57.182 56.287 -0.135 0.000 0.965 197 K CB 0.097 32.541 32.500 -0.094 0.000 0.804 197 K HN 0.288 nan 8.250 nan 0.000 0.454 198 G N 0.236 108.943 108.800 -0.154 0.000 3.128 198 G HA2 0.046 4.005 3.960 -0.002 0.000 0.158 198 G HA3 0.046 4.005 3.960 -0.002 0.000 0.158 198 G C -0.940 173.859 174.900 -0.168 0.000 1.289 198 G CA -0.547 44.463 45.100 -0.149 0.000 0.829 198 G HN -0.030 nan 8.290 nan 0.000 0.618 199 K N 1.937 122.279 120.400 -0.097 0.000 2.365 199 K HA -0.006 4.313 4.320 -0.002 0.000 0.268 199 K C 0.715 177.298 176.600 -0.028 0.000 1.173 199 K CA 0.219 56.479 56.287 -0.045 0.000 1.204 199 K CB 0.906 33.405 32.500 -0.002 0.000 0.832 199 K HN 0.248 nan 8.250 nan 0.000 0.481 200 K N 2.314 122.696 120.400 -0.031 0.000 2.217 200 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 200 K C 0.865 177.618 176.600 0.256 0.000 1.051 200 K CA 1.092 57.427 56.287 0.079 0.000 0.952 200 K CB 0.155 32.669 32.500 0.023 0.000 0.736 200 K HN 0.279 nan 8.250 nan 0.000 0.453 201 K N 0.008 120.489 120.400 0.134 0.000 2.500 201 K HA 0.156 4.475 4.320 -0.002 0.000 0.206 201 K C 1.041 177.703 176.600 0.102 0.000 1.034 201 K CA -0.189 56.164 56.287 0.110 0.000 1.179 201 K CB 0.647 33.186 32.500 0.064 0.000 0.884 201 K HN 0.076 nan 8.250 nan 0.000 0.493 202 A N 0.546 123.452 122.820 0.143 0.000 1.930 202 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 202 A C 0.761 178.406 177.584 0.103 0.000 1.175 202 A CA 0.834 52.942 52.037 0.118 0.000 0.627 202 A CB -0.169 18.914 19.000 0.138 0.000 0.815 202 A HN 0.228 nan 8.150 nan 0.000 0.443 203 L N 1.088 122.377 121.223 0.111 0.000 2.375 203 L HA 0.339 4.678 4.340 -0.002 0.000 0.271 203 L C -0.053 176.835 176.870 0.031 0.000 1.107 203 L CA -0.907 53.946 54.840 0.022 0.000 0.806 203 L CB 0.877 42.844 42.059 -0.152 0.000 1.146 203 L HN 0.464 nan 8.230 nan 0.000 0.447 204 D N 1.112 121.524 120.400 0.020 0.000 2.487 204 D HA 0.247 4.886 4.640 -0.002 0.000 0.262 204 D C 1.067 177.374 176.300 0.011 0.000 1.130 204 D CA -0.248 53.765 54.000 0.021 0.000 1.038 204 D CB 0.940 41.752 40.800 0.020 0.000 1.142 204 D HN 0.479 nan 8.370 nan 0.000 0.575 205 G N -0.014 108.794 108.800 0.013 0.000 2.586 205 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.218 205 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.218 205 G C 1.306 176.209 174.900 0.004 0.000 1.216 205 G CA 1.307 46.413 45.100 0.009 0.000 0.786 205 G HN 0.595 nan 8.290 nan 0.000 0.583 206 K N -0.052 120.353 120.400 0.009 0.000 2.044 206 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 206 K C 2.792 179.402 176.600 0.016 0.000 1.049 206 K CA 1.903 58.197 56.287 0.011 0.000 0.927 206 K CB -0.241 32.267 32.500 0.014 0.000 0.713 206 K HN 0.445 nan 8.250 nan 0.000 0.443 207 Q N -0.681 119.133 119.800 0.022 0.000 2.061 207 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 207 Q C 1.955 177.958 176.000 0.005 0.000 0.984 207 Q CA 2.200 58.034 55.803 0.051 0.000 0.846 207 Q CB -0.041 28.728 28.738 0.051 0.000 0.902 207 Q HN 0.371 nan 8.270 nan 0.000 0.421 208 T N 0.526 115.052 114.554 -0.046 0.000 2.915 208 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 208 T C 1.840 176.483 174.700 -0.094 0.000 1.071 208 T CA 0.942 62.974 62.100 -0.113 0.000 1.132 208 T CB -0.176 68.646 68.868 -0.077 0.000 0.878 208 T HN 0.355 nan 8.240 nan 0.000 0.479 209 A N 1.570 124.362 122.820 -0.047 0.000 1.898 209 A HA 0.164 4.483 4.320 -0.002 0.000 0.216 209 A C 2.628 180.180 177.584 -0.052 0.000 1.181 209 A CA 1.654 53.670 52.037 -0.035 0.000 0.620 209 A CB -1.285 17.709 19.000 -0.010 0.000 0.819 209 A HN 0.503 nan 8.150 nan 0.000 0.442 210 G N -0.281 108.491 108.800 -0.046 0.000 2.408 210 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.217 210 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.217 210 G C 1.470 176.214 174.900 -0.260 0.000 1.150 210 G CA 1.077 46.158 45.100 -0.031 0.000 0.776 210 G HN 0.469 nan 8.290 nan 0.000 0.542 211 L N 0.859 121.752 121.223 -0.551 0.000 1.990 211 L HA -0.028 4.311 4.340 -0.002 0.000 0.213 211 L C 2.669 179.320 176.870 -0.365 0.000 1.072 211 L CA 2.686 56.953 54.840 -0.954 0.000 0.755 211 L CB -0.573 41.052 42.059 -0.724 0.000 0.889 211 L HN 0.243 nan 8.230 nan 0.000 0.432 212 K N -0.859 119.436 120.400 -0.176 0.000 2.063 212 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 212 K C 2.116 178.704 176.600 -0.021 0.000 1.048 212 K CA 1.987 58.240 56.287 -0.056 0.000 0.928 212 K CB -0.263 32.218 32.500 -0.032 0.000 0.713 212 K HN 0.401 nan 8.250 nan 0.000 0.442 213 L N -0.217 120.993 121.223 -0.023 0.000 2.156 213 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 213 L C 2.178 179.072 176.870 0.040 0.000 1.095 213 L CA 0.769 55.614 54.840 0.009 0.000 0.770 213 L CB -0.324 41.744 42.059 0.016 0.000 0.914 213 L HN 0.185 nan 8.230 nan 0.000 0.439 214 F N 0.140 120.030 119.950 -0.100 0.000 2.202 214 F HA -0.255 4.271 4.527 -0.002 0.000 0.301 214 F C 1.980 177.786 175.800 0.010 0.000 1.082 214 F CA 1.506 59.484 58.000 -0.037 0.000 1.313 214 F CB 0.100 39.037 39.000 -0.104 0.000 1.024 214 F HN -0.082 nan 8.300 nan 0.000 0.495 215 L N -0.832 120.481 121.223 0.149 0.000 2.121 215 L HA -0.078 4.261 4.340 -0.002 0.000 0.200 215 L C 1.729 178.606 176.870 0.011 0.000 1.077 215 L CA 0.933 55.834 54.840 0.102 0.000 0.766 215 L CB -0.906 41.231 42.059 0.131 0.000 0.931 215 L HN -0.099 nan 8.230 nan 0.000 0.452 216 D N 0.278 120.684 120.400 0.009 0.000 2.392 216 D HA -0.091 4.548 4.640 -0.002 0.000 0.228 216 D C 1.582 177.870 176.300 -0.021 0.000 1.003 216 D CA 0.763 54.761 54.000 -0.004 0.000 0.917 216 D CB 0.021 40.822 40.800 0.001 0.000 0.890 216 D HN 0.160 nan 8.370 nan 0.000 0.532 217 K N -0.556 119.820 120.400 -0.039 0.000 2.358 217 K HA 0.214 4.533 4.320 -0.002 0.000 0.197 217 K C 1.159 177.714 176.600 -0.074 0.000 1.025 217 K CA 0.204 56.462 56.287 -0.049 0.000 1.104 217 K CB 1.227 33.701 32.500 -0.044 0.000 0.855 217 K HN 0.135 nan 8.250 nan 0.000 0.531 218 G N 0.964 109.702 108.800 -0.102 0.000 2.141 218 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.242 218 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.242 218 G C 1.120 175.886 174.900 -0.222 0.000 0.982 218 G CA 0.309 45.332 45.100 -0.128 0.000 0.662 218 G HN 0.287 nan 8.290 nan 0.000 0.527 219 C N -0.667 118.407 119.300 -0.376 0.000 2.435 219 C HA 0.111 4.570 4.460 -0.002 0.000 0.279 219 C C 2.715 177.380 174.990 -0.542 0.000 1.321 219 C CA 1.259 59.883 59.018 -0.656 0.000 1.752 219 C CB -0.894 25.984 27.740 -1.437 0.000 1.959 219 C HN 0.615 nan 8.230 nan 0.000 0.500 220 V N 1.332 121.060 119.914 -0.310 0.000 3.305 220 V HA 0.020 4.139 4.120 -0.002 0.000 0.269 220 V C 2.310 178.395 176.094 -0.015 0.000 1.157 220 V CA 1.483 63.861 62.300 0.130 0.000 1.157 220 V CB -0.667 31.289 31.823 0.222 0.000 0.772 220 V HN 0.496 nan 8.190 nan 0.000 0.498 221 A N -1.288 121.454 122.820 -0.129 0.000 1.933 221 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 221 A C 2.121 179.576 177.584 -0.215 0.000 1.175 221 A CA 2.219 54.158 52.037 -0.164 0.000 0.628 221 A CB -0.650 18.218 19.000 -0.221 0.000 0.814 221 A HN 0.672 nan 8.150 nan 0.000 0.444 222 C N -2.564 116.534 119.300 -0.338 0.000 3.294 222 C HA 0.277 4.736 4.460 -0.002 0.000 0.441 222 C C 0.608 175.355 174.990 -0.405 0.000 1.364 222 C CA -0.518 58.177 59.018 -0.540 0.000 2.059 222 C CB -0.533 26.561 27.740 -1.077 0.000 2.925 222 C HN 0.590 nan 8.230 nan 0.000 0.633 223 H N 1.180 120.279 119.070 0.048 0.000 2.482 223 H HA 0.496 5.051 4.556 -0.002 0.000 0.231 223 H C 0.328 175.890 175.328 0.391 0.000 1.612 223 H CA 0.337 56.535 56.048 0.250 0.000 1.279 223 H CB 0.230 30.232 29.762 0.399 0.000 1.562 223 H HN 0.494 nan 8.280 nan 0.000 0.553 224 G N -0.700 108.276 108.800 0.294 0.000 2.680 224 G HA2 0.572 4.531 3.960 -0.002 0.000 0.290 224 G HA3 0.572 4.531 3.960 -0.002 0.000 0.290 224 G C 0.079 175.076 174.900 0.161 0.000 1.355 224 G CA -0.304 44.926 45.100 0.217 0.000 0.903 224 G HN 0.664 nan 8.290 nan 0.000 0.474 225 G N -0.875 107.982 108.800 0.095 0.000 2.568 225 G HA2 0.046 4.005 3.960 -0.002 0.000 0.222 225 G HA3 0.046 4.005 3.960 -0.002 0.000 0.222 225 G C 0.886 175.882 174.900 0.160 0.000 1.321 225 G CA 0.303 45.452 45.100 0.083 0.000 0.893 225 G HN 1.666 nan 8.290 nan 0.000 0.569 226 L N 0.265 121.514 121.223 0.044 0.000 2.051 226 L HA -0.006 4.333 4.340 -0.002 0.000 0.214 226 L C 2.091 178.959 176.870 -0.004 0.000 1.076 226 L CA 3.224 58.034 54.840 -0.050 0.000 0.758 226 L CB -0.546 41.375 42.059 -0.231 0.000 0.890 226 L HN 0.589 nan 8.230 nan 0.000 0.433 227 N N -1.502 117.236 118.700 0.065 0.000 2.187 227 N HA 0.205 4.944 4.740 -0.002 0.000 0.212 227 N C -0.313 175.281 175.510 0.139 0.000 1.152 227 N CA -0.090 53.021 53.050 0.102 0.000 0.872 227 N CB 0.353 38.914 38.487 0.123 0.000 1.025 227 N HN 0.097 nan 8.380 nan 0.000 0.514 228 L N -0.390 120.967 121.223 0.223 0.000 3.677 228 L HA -0.211 4.128 4.340 -0.002 0.000 0.464 228 L C 0.751 177.807 176.870 0.310 0.000 1.278 228 L CA 1.008 56.037 54.840 0.315 0.000 0.806 228 L CB -1.846 40.315 42.059 0.169 0.000 1.610 228 L HN 0.392 nan 8.230 nan 0.000 0.867 229 G N -2.365 106.567 108.800 0.220 0.000 2.352 229 G HA2 0.494 4.453 3.960 -0.002 0.000 0.324 229 G HA3 0.494 4.453 3.960 -0.002 0.000 0.324 229 G C 0.766 175.712 174.900 0.077 0.000 1.249 229 G CA -0.001 45.190 45.100 0.151 0.000 1.053 229 G HN 1.539 nan 8.290 nan 0.000 0.492 230 G N -2.661 106.149 108.800 0.017 0.000 2.176 230 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.253 230 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.253 230 G C 1.386 176.215 174.900 -0.119 0.000 0.979 230 G CA 2.033 47.097 45.100 -0.061 0.000 0.641 230 G HN 2.454 nan 8.290 nan 0.000 0.530 231 T N -2.419 112.077 114.554 -0.098 0.000 2.969 231 T HA 0.570 4.919 4.350 -0.002 0.000 0.250 231 T C 1.131 175.693 174.700 -0.230 0.000 1.021 231 T CA 1.182 63.208 62.100 -0.123 0.000 1.003 231 T CB 1.412 70.255 68.868 -0.041 0.000 1.040 231 T HN 1.587 nan 8.240 nan 0.000 0.492 232 G N -0.384 108.243 108.800 -0.290 0.000 2.672 232 G HA2 0.613 4.572 3.960 -0.002 0.000 0.292 232 G HA3 0.613 4.572 3.960 -0.002 0.000 0.292 232 G C -2.013 172.457 174.900 -0.716 0.000 1.375 232 G CA -0.958 43.848 45.100 -0.490 0.000 0.890 232 G HN 0.167 nan 8.290 nan 0.000 0.476 233 Y N -0.722 119.216 120.300 -0.602 0.000 2.420 233 Y HA 0.764 5.312 4.550 -0.002 0.000 0.334 233 Y C -0.414 175.002 175.900 -0.806 0.000 1.094 233 Y CA -0.572 57.258 58.100 -0.449 0.000 1.126 233 Y CB 2.144 40.454 38.460 -0.250 0.000 1.217 233 Y HN 0.379 nan 8.280 nan 0.000 0.462 234 F N 1.900 121.993 119.950 0.238 0.000 2.619 234 F HA 0.409 4.935 4.527 -0.002 0.000 0.308 234 F C -2.437 173.471 175.800 0.181 0.000 1.097 234 F CA -2.457 55.657 58.000 0.190 0.000 0.953 234 F CB 2.136 41.266 39.000 0.218 0.000 1.287 234 F HN 0.223 nan 8.300 nan 0.000 0.446 235 P HA 0.228 nan 4.420 nan 0.000 0.214 235 P C -1.168 175.901 177.300 -0.385 0.000 1.807 235 P CA 0.210 63.233 63.100 -0.128 0.000 0.921 235 P CB -0.540 30.984 31.700 -0.293 0.000 1.835 236 F N -0.032 120.166 119.950 0.414 0.000 2.574 236 F HA 0.689 5.215 4.527 -0.002 0.000 0.313 236 F C 0.649 176.419 175.800 -0.051 0.000 1.130 236 F CA -0.547 57.604 58.000 0.250 0.000 0.936 236 F CB 2.404 41.615 39.000 0.352 0.000 1.219 236 F HN -0.004 nan 8.300 nan 0.000 0.445 237 G N 0.863 109.532 108.800 -0.219 0.000 2.695 237 G HA2 0.652 4.611 3.960 -0.002 0.000 0.290 237 G HA3 0.652 4.611 3.960 -0.002 0.000 0.290 237 G C -2.091 172.586 174.900 -0.371 0.000 1.410 237 G CA -0.876 43.706 45.100 -0.863 0.000 0.844 237 G HN 0.446 nan 8.290 nan 0.000 0.478 238 V N 0.238 119.955 119.914 -0.329 0.000 2.472 238 V HA 0.746 4.865 4.120 -0.002 0.000 0.290 238 V C 0.446 176.484 176.094 -0.095 0.000 1.037 238 V CA -0.440 61.693 62.300 -0.278 0.000 0.908 238 V CB 0.908 32.346 31.823 -0.641 0.000 0.985 238 V HN 1.038 nan 8.190 nan 0.000 0.454 239 V N 0.745 120.657 119.914 -0.002 0.000 3.182 239 V HA 0.618 4.737 4.120 -0.002 0.000 0.308 239 V C -0.459 175.782 176.094 0.246 0.000 1.240 239 V CA -1.066 61.291 62.300 0.095 0.000 1.063 239 V CB 1.938 33.806 31.823 0.074 0.000 1.076 239 V HN 0.750 nan 8.190 nan 0.000 0.446 240 E N 1.367 121.718 120.200 0.252 0.000 2.316 240 E HA 0.241 4.590 4.350 -0.002 0.000 0.275 240 E C -0.570 176.069 176.600 0.064 0.000 1.029 240 E CA -0.315 56.205 56.400 0.200 0.000 0.871 240 E CB 0.831 30.626 29.700 0.157 0.000 1.022 240 E HN 0.478 nan 8.360 nan 0.000 0.418 241 K N 4.170 124.565 120.400 -0.008 0.000 2.298 241 K HA 0.100 4.419 4.320 -0.002 0.000 0.280 241 K C -1.643 174.940 176.600 -0.028 0.000 1.032 241 K CA -1.388 54.885 56.287 -0.022 0.000 0.958 241 K CB 0.621 33.092 32.500 -0.049 0.000 0.978 241 K HN 0.319 nan 8.250 nan 0.000 0.472 242 P HA -0.135 nan 4.420 nan 0.000 0.216 242 P C -0.159 177.128 177.300 -0.022 0.000 1.153 242 P CA 1.041 64.134 63.100 -0.011 0.000 0.848 242 P CB 0.336 32.033 31.700 -0.004 0.000 0.787 254 R N -0.729 119.689 120.500 -0.138 0.000 2.307 254 R HA 0.492 4.831 4.340 -0.002 0.000 0.200 254 R C -0.455 175.487 176.300 -0.596 0.000 0.893 254 R CA 0.066 55.934 56.100 -0.386 0.000 1.042 254 R CB 0.246 30.220 30.300 -0.544 0.000 1.059 254 R HN 0.187 nan 8.270 nan 0.000 0.530 255 F N -0.009 119.950 119.950 0.015 0.000 2.561 255 F HA 0.707 5.233 4.527 -0.002 0.000 0.321 255 F C -0.203 175.566 175.800 -0.052 0.000 1.065 255 F CA -1.127 56.863 58.000 -0.017 0.000 0.934 255 F CB 2.094 41.087 39.000 -0.011 0.000 1.215 255 F HN -0.149 nan 8.300 nan 0.000 0.471 256 A N 0.716 123.601 122.820 0.108 0.000 2.488 256 A HA 0.647 4.966 4.320 -0.002 0.000 0.298 256 A C -1.338 176.205 177.584 -0.068 0.000 1.044 256 A CA -0.838 51.193 52.037 -0.011 0.000 0.693 256 A CB 0.985 19.971 19.000 -0.024 0.000 1.272 256 A HN 0.533 nan 8.150 nan 0.000 0.402 257 V N 2.215 122.045 119.914 -0.140 0.000 2.555 257 V HA 0.156 4.275 4.120 -0.002 0.000 0.299 257 V C 1.045 177.118 176.094 -0.034 0.000 1.012 257 V CA 1.111 63.333 62.300 -0.130 0.000 1.180 257 V CB 0.243 31.916 31.823 -0.250 0.000 0.887 257 V HN 0.931 nan 8.190 nan 0.000 0.476 258 T N 4.728 119.304 114.554 0.036 0.000 2.945 258 T HA 0.265 4.614 4.350 -0.002 0.000 0.286 258 T C -0.054 174.794 174.700 0.247 0.000 1.025 258 T CA -0.766 61.397 62.100 0.105 0.000 1.039 258 T CB 1.057 69.960 68.868 0.058 0.000 1.068 258 T HN 0.824 nan 8.240 nan 0.000 0.497 259 N N 1.618 120.453 118.700 0.225 0.000 2.426 259 N HA 0.127 4.866 4.740 -0.002 0.000 0.257 259 N C 0.457 176.000 175.510 0.055 0.000 1.002 259 N CA -0.188 52.960 53.050 0.162 0.000 0.942 259 N CB 1.356 39.964 38.487 0.202 0.000 1.112 259 N HN 0.744 nan 8.380 nan 0.000 0.499 260 T N 0.547 115.106 114.554 0.008 0.000 3.174 260 T HA 0.278 4.627 4.350 -0.002 0.000 0.269 260 T C 1.463 176.181 174.700 0.031 0.000 1.017 260 T CA 0.017 62.173 62.100 0.093 0.000 0.899 260 T CB 0.201 69.253 68.868 0.307 0.000 1.077 260 T HN 0.403 nan 8.240 nan 0.000 0.552 261 A N 2.997 125.779 122.820 -0.063 0.000 1.940 261 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 261 A C 2.351 179.931 177.584 -0.007 0.000 1.176 261 A CA 1.843 53.847 52.037 -0.056 0.000 0.631 261 A CB -0.594 18.361 19.000 -0.076 0.000 0.814 261 A HN 0.766 nan 8.150 nan 0.000 0.446 262 K N -0.292 120.112 120.400 0.007 0.000 2.097 262 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 262 K C 0.427 177.036 176.600 0.014 0.000 1.050 262 K CA 1.627 57.921 56.287 0.012 0.000 0.938 262 K CB -0.297 32.212 32.500 0.015 0.000 0.718 262 K HN 0.401 nan 8.250 nan 0.000 0.442 263 D N 1.591 122.006 120.400 0.025 0.000 2.319 263 D HA -0.026 4.613 4.640 -0.002 0.000 0.230 263 D C -0.570 175.763 176.300 0.056 0.000 1.094 263 D CA 0.233 54.248 54.000 0.024 0.000 0.856 263 D CB 0.166 40.965 40.800 -0.002 0.000 0.915 263 D HN 0.348 nan 8.370 nan 0.000 0.517 264 E N 0.045 120.272 120.200 0.045 0.000 2.360 264 E HA -0.262 4.087 4.350 -0.002 0.000 0.238 264 E C -0.593 176.046 176.600 0.065 0.000 1.186 264 E CA 0.391 56.809 56.400 0.029 0.000 0.719 264 E CB -1.471 28.232 29.700 0.004 0.000 1.236 264 E HN 0.446 nan 8.360 nan 0.000 0.386 265 Y N -0.334 119.916 120.300 -0.083 0.000 2.488 265 Y HA 0.516 5.065 4.550 -0.002 0.000 0.325 265 Y C 0.343 176.173 175.900 -0.118 0.000 1.204 265 Y CA -0.508 57.512 58.100 -0.134 0.000 1.229 265 Y CB 1.394 39.780 38.460 -0.123 0.000 1.274 265 Y HN -0.040 nan 8.280 nan 0.000 0.493 266 V N 0.194 119.812 119.914 -0.493 0.000 3.012 266 V HA 0.613 4.732 4.120 -0.002 0.000 0.307 266 V C -1.527 174.355 176.094 -0.353 0.000 1.166 266 V CA -1.369 60.808 62.300 -0.206 0.000 0.974 266 V CB 1.762 33.483 31.823 -0.169 0.000 1.040 266 V HN 0.585 nan 8.190 nan 0.000 0.428 267 F N 1.312 121.367 119.950 0.174 0.000 2.522 267 F HA 0.723 5.249 4.527 -0.002 0.000 0.324 267 F C 0.491 176.543 175.800 0.420 0.000 1.077 267 F CA -0.768 57.422 58.000 0.317 0.000 0.944 267 F CB 1.906 41.114 39.000 0.347 0.000 1.175 267 F HN 0.733 nan 8.300 nan 0.000 0.468 268 R N 1.850 122.690 120.500 0.567 0.000 2.490 268 R HA 0.628 4.967 4.340 -0.002 0.000 0.280 268 R C -0.828 175.661 176.300 0.314 0.000 1.077 268 R CA -0.443 55.791 56.100 0.225 0.000 1.065 268 R CB 0.841 31.118 30.300 -0.039 0.000 1.003 268 R HN 0.787 nan 8.270 nan 0.000 0.470 269 A N 6.818 129.793 122.820 0.258 0.000 2.391 269 A HA 0.379 4.698 4.320 -0.002 0.000 0.316 269 A C -2.264 175.398 177.584 0.129 0.000 1.381 269 A CA -1.855 50.310 52.037 0.214 0.000 0.998 269 A CB 0.403 19.411 19.000 0.014 0.000 1.147 269 A HN 0.612 nan 8.150 nan 0.000 0.545 270 P HA 0.112 nan 4.420 nan 0.000 0.272 270 P C 0.295 177.690 177.300 0.159 0.000 1.230 270 P CA -0.216 62.910 63.100 0.043 0.000 0.788 270 P CB 0.676 32.395 31.700 0.032 0.000 0.949 271 S N 1.257 116.996 115.700 0.065 0.000 2.531 271 S HA 0.131 4.600 4.470 -0.002 0.000 0.279 271 S C 0.956 175.606 174.600 0.084 0.000 1.305 271 S CA -0.427 57.833 58.200 0.101 0.000 1.058 271 S CB -0.624 62.609 63.200 0.054 0.000 0.899 271 S HN 0.333 nan 8.310 nan 0.000 0.493 272 L N 3.757 125.030 121.223 0.082 0.000 2.591 272 L HA 0.185 4.524 4.340 -0.002 0.000 0.228 272 L C 1.284 178.091 176.870 -0.104 0.000 1.133 272 L CA 0.037 54.860 54.840 -0.028 0.000 0.880 272 L CB -0.165 41.848 42.059 -0.076 0.000 1.033 272 L HN 0.612 nan 8.230 nan 0.000 0.450 273 R N 1.616 122.080 120.500 -0.061 0.000 2.537 273 R HA 0.014 4.353 4.340 -0.002 0.000 0.280 273 R C 0.393 176.661 176.300 -0.054 0.000 1.058 273 R CA -0.087 55.966 56.100 -0.078 0.000 1.057 273 R CB 0.209 30.500 30.300 -0.015 0.000 0.973 273 R HN 0.261 nan 8.270 nan 0.000 0.438 274 N N 0.218 118.875 118.700 -0.072 0.000 2.708 274 N HA -0.203 4.536 4.740 -0.002 0.000 0.251 274 N C 0.941 176.450 175.510 -0.002 0.000 1.123 274 N CA 0.918 53.947 53.050 -0.035 0.000 0.739 274 N CB -1.148 37.333 38.487 -0.010 0.000 1.113 274 N HN 0.453 nan 8.380 nan 0.000 0.561 275 V N 0.373 120.271 119.914 -0.026 0.000 2.568 275 V HA -0.232 3.887 4.120 -0.002 0.000 0.253 275 V C 2.391 178.586 176.094 0.168 0.000 1.072 275 V CA 2.602 64.939 62.300 0.062 0.000 1.084 275 V CB -0.474 31.315 31.823 -0.057 0.000 0.676 275 V HN 0.553 nan 8.190 nan 0.000 0.469 276 A N 0.829 123.693 122.820 0.074 0.000 1.908 276 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 276 A C 2.019 179.766 177.584 0.270 0.000 1.181 276 A CA 2.163 54.284 52.037 0.140 0.000 0.627 276 A CB -0.642 18.384 19.000 0.042 0.000 0.818 276 A HN 0.876 nan 8.150 nan 0.000 0.445 277 I N -2.969 117.716 120.570 0.192 0.000 3.793 277 I HA 0.111 4.280 4.170 -0.002 0.000 0.315 277 I C 1.409 177.535 176.117 0.016 0.000 1.275 277 I CA 1.280 62.706 61.300 0.211 0.000 1.214 277 I CB -0.177 37.895 38.000 0.121 0.000 1.018 277 I HN 0.254 nan 8.210 nan 0.000 0.439 278 T N -1.562 112.971 114.554 -0.036 0.000 3.174 278 T HA 0.194 4.543 4.350 -0.002 0.000 0.269 278 T C 0.629 174.975 174.700 -0.590 0.000 1.017 278 T CA -0.611 61.314 62.100 -0.292 0.000 0.899 278 T CB -0.908 67.898 68.868 -0.104 0.000 1.077 278 T HN 0.445 nan 8.240 nan 0.000 0.552 279 Y N 1.213 121.180 120.300 -0.556 0.000 3.137 279 Y HA 0.289 4.837 4.550 -0.002 0.000 0.348 279 Y C -2.315 173.173 175.900 -0.687 0.000 1.275 279 Y CA -1.863 55.668 58.100 -0.949 0.000 1.516 279 Y CB -0.836 37.433 38.460 -0.319 0.000 1.268 279 Y HN 0.076 nan 8.280 nan 0.000 0.644 280 P HA 0.247 nan 4.420 nan 0.000 0.293 280 P C -1.444 175.235 177.300 -1.035 0.000 1.304 280 P CA -0.234 62.191 63.100 -1.125 0.000 0.767 280 P CB 0.728 31.330 31.700 -1.830 0.000 1.247 281 Y N -2.324 117.722 120.300 -0.423 0.000 2.587 281 Y HA 0.542 5.092 4.550 -0.001 0.000 0.337 281 Y C 0.341 176.006 175.900 -0.392 0.000 1.065 281 Y CA -0.095 57.737 58.100 -0.447 0.000 1.126 281 Y CB 0.611 38.660 38.460 -0.685 0.000 1.279 281 Y HN 0.276 nan 8.280 nan 0.000 0.489 282 F N -0.990 119.081 119.950 0.201 0.000 2.183 282 F HA -0.268 4.259 4.527 -0.001 0.000 0.318 282 F C 1.654 177.194 175.800 -0.433 0.000 0.913 282 F CA 0.096 58.132 58.000 0.060 0.000 0.912 282 F CB -0.607 38.341 39.000 -0.087 0.000 4.135 282 F HN 0.839 nan 8.300 nan 0.000 0.137 283 H N -0.591 118.086 119.070 -0.656 0.000 2.491 283 H HA 0.033 4.588 4.556 -0.002 0.000 0.290 283 H C 1.332 176.205 175.328 -0.758 0.000 1.050 283 H CA 1.719 56.816 56.048 -1.585 0.000 1.309 283 H CB -0.254 28.960 29.762 -0.913 0.000 1.392 283 H HN 0.479 nan 8.280 nan 0.000 0.554 284 S N -0.990 114.152 115.700 -0.931 0.000 2.523 284 S HA 0.297 4.766 4.470 -0.002 0.000 0.217 284 S C 1.591 175.930 174.600 -0.436 0.000 0.996 284 S CA 0.077 57.903 58.200 -0.624 0.000 0.921 284 S CB 0.291 63.089 63.200 -0.671 0.000 0.829 284 S HN 0.703 nan 8.310 nan 0.000 0.495 285 G N 1.945 110.487 108.800 -0.431 0.000 2.305 285 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.287 285 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.287 285 G C 0.654 175.273 174.900 -0.469 0.000 1.036 285 G CA 0.412 45.245 45.100 -0.445 0.000 0.887 285 G HN 1.216 nan 8.290 nan 0.000 0.505 286 V N -3.472 116.187 119.914 -0.425 0.000 3.129 286 V HA 0.351 4.470 4.120 -0.002 0.000 0.259 286 V C 1.169 177.109 176.094 -0.256 0.000 1.116 286 V CA 0.855 62.877 62.300 -0.463 0.000 1.127 286 V CB 0.447 31.620 31.823 -1.083 0.000 0.742 286 V HN 0.434 nan 8.190 nan 0.000 0.474 287 V N 0.572 120.391 119.914 -0.158 0.000 2.325 287 V HA 0.324 4.443 4.120 -0.002 0.000 0.280 287 V C 0.320 176.484 176.094 0.116 0.000 1.016 287 V CA -0.637 61.745 62.300 0.136 0.000 0.818 287 V CB 0.916 32.918 31.823 0.298 0.000 1.019 287 V HN 0.520 nan 8.190 nan 0.000 0.434 288 W N 2.064 123.458 121.300 0.157 0.000 2.476 288 W HA 0.047 4.705 4.660 -0.002 0.000 0.281 288 W C 1.697 178.348 176.519 0.219 0.000 1.230 288 W CA 0.550 57.974 57.345 0.131 0.000 1.287 288 W CB 0.115 29.622 29.460 0.077 0.000 1.108 288 W HN 0.521 nan 8.180 nan 0.000 0.567 289 S N 1.156 117.100 115.700 0.406 0.000 2.489 289 S HA 0.144 4.613 4.470 -0.002 0.000 0.277 289 S C 0.875 175.597 174.600 0.202 0.000 1.230 289 S CA -0.714 57.651 58.200 0.275 0.000 1.053 289 S CB 0.893 64.203 63.200 0.184 0.000 0.955 289 S HN 0.135 nan 8.310 nan 0.000 0.488 290 L N 6.005 127.310 121.223 0.137 0.000 2.046 290 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 290 L C 2.482 179.286 176.870 -0.110 0.000 1.077 290 L CA 1.873 56.635 54.840 -0.130 0.000 0.747 290 L CB -0.732 41.276 42.059 -0.084 0.000 0.896 290 L HN 0.807 nan 8.230 nan 0.000 0.432 291 K N 0.138 120.529 120.400 -0.016 0.000 2.032 291 K HA -0.282 4.036 4.320 -0.002 0.000 0.209 291 K C 2.056 178.672 176.600 0.028 0.000 1.048 291 K CA 2.069 58.359 56.287 0.005 0.000 0.927 291 K CB -0.192 32.322 32.500 0.023 0.000 0.712 291 K HN 0.537 nan 8.250 nan 0.000 0.441 292 E N 0.088 120.325 120.200 0.062 0.000 2.268 292 E HA -0.076 4.273 4.350 -0.002 0.000 0.195 292 E C 1.497 178.177 176.600 0.133 0.000 0.995 292 E CA 1.198 57.663 56.400 0.108 0.000 0.836 292 E CB -0.058 29.734 29.700 0.153 0.000 0.763 292 E HN 0.371 nan 8.360 nan 0.000 0.491 293 A N -0.004 122.852 122.820 0.060 0.000 1.935 293 A HA 0.036 4.355 4.320 -0.002 0.000 0.214 293 A C 2.348 179.996 177.584 0.106 0.000 1.178 293 A CA 0.866 52.942 52.037 0.066 0.000 0.640 293 A CB -0.452 18.334 19.000 -0.357 0.000 0.825 293 A HN 0.177 nan 8.150 nan 0.000 0.447 294 V N 0.433 120.348 119.914 0.002 0.000 2.282 294 V HA -0.337 3.782 4.120 -0.002 0.000 0.249 294 V C 3.058 179.192 176.094 0.067 0.000 1.057 294 V CA 2.143 64.463 62.300 0.035 0.000 1.032 294 V CB -1.383 30.449 31.823 0.015 0.000 0.645 294 V HN 0.590 nan 8.190 nan 0.000 0.447 295 A N -0.503 122.357 122.820 0.067 0.000 1.978 295 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 295 A C 2.367 179.984 177.584 0.056 0.000 1.170 295 A CA 2.227 54.297 52.037 0.055 0.000 0.636 295 A CB -0.623 18.411 19.000 0.057 0.000 0.810 295 A HN 0.380 nan 8.150 nan 0.000 0.448 296 V N -0.564 119.420 119.914 0.116 0.000 2.407 296 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 296 V C 2.600 178.698 176.094 0.006 0.000 1.041 296 V CA 1.689 64.036 62.300 0.078 0.000 1.040 296 V CB -0.541 31.375 31.823 0.156 0.000 0.671 296 V HN 0.490 nan 8.190 nan 0.000 0.455 297 M N 0.514 120.183 119.600 0.114 0.000 2.159 297 M HA -0.004 4.475 4.480 -0.002 0.000 0.263 297 M C 1.707 178.010 176.300 0.005 0.000 1.063 297 M CA 1.339 56.713 55.300 0.122 0.000 1.110 297 M CB -1.332 31.410 32.600 0.237 0.000 1.374 297 M HN 0.429 nan 8.290 nan 0.000 0.411 298 G N 1.210 110.002 108.800 -0.013 0.000 2.909 298 G HA2 0.119 4.078 3.960 -0.002 0.000 0.269 298 G HA3 0.119 4.078 3.960 -0.002 0.000 0.269 298 G C 0.040 174.842 174.900 -0.164 0.000 0.726 298 G CA 0.090 45.155 45.100 -0.058 0.000 2.082 298 G HN 0.341 nan 8.290 nan 0.000 0.588 299 S N 0.518 115.999 115.700 -0.364 0.000 2.554 299 S HA 0.527 4.996 4.470 -0.002 0.000 0.278 299 S C 1.727 176.062 174.600 -0.442 0.000 1.242 299 S CA 0.037 57.914 58.200 -0.537 0.000 1.051 299 S CB 1.186 63.756 63.200 -1.050 0.000 0.986 299 S HN 0.693 nan 8.310 nan 0.000 0.502 300 A N 3.888 126.531 122.820 -0.294 0.000 1.927 300 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 300 A C 1.991 179.442 177.584 -0.222 0.000 1.185 300 A CA 2.145 54.064 52.037 -0.196 0.000 0.639 300 A CB -0.982 17.942 19.000 -0.127 0.000 0.820 300 A HN 0.866 nan 8.150 nan 0.000 0.451 301 Q N -1.490 118.094 119.800 -0.361 0.000 2.226 301 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 301 Q C 1.048 176.966 176.000 -0.137 0.000 0.975 301 Q CA 1.621 57.272 55.803 -0.253 0.000 0.866 301 Q CB -0.214 28.366 28.738 -0.263 0.000 0.915 301 Q HN 0.779 nan 8.270 nan 0.000 0.440 302 F N -1.929 117.852 119.950 -0.281 0.000 2.727 302 F HA 0.410 4.936 4.527 -0.002 0.000 0.302 302 F C 1.382 177.096 175.800 -0.143 0.000 1.097 302 F CA -0.019 57.826 58.000 -0.260 0.000 1.330 302 F CB -0.303 38.514 39.000 -0.306 0.000 1.084 302 F HN 0.008 nan 8.300 nan 0.000 0.578 303 G N 1.534 110.319 108.800 -0.025 0.000 2.198 303 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 303 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 303 G C -0.072 174.813 174.900 -0.026 0.000 1.042 303 G CA 0.089 45.175 45.100 -0.023 0.000 0.791 303 G HN 0.368 nan 8.290 nan 0.000 0.502 304 I N -0.506 120.034 120.570 -0.049 0.000 2.412 304 I HA 0.603 4.772 4.170 -0.002 0.000 0.296 304 I C 0.129 176.210 176.117 -0.059 0.000 0.987 304 I CA -1.097 60.179 61.300 -0.040 0.000 1.180 304 I CB 2.014 40.001 38.000 -0.020 0.000 1.340 304 I HN 0.046 nan 8.210 nan 0.000 0.455 305 K N 6.819 127.195 120.400 -0.039 0.000 2.376 305 K HA 0.675 4.994 4.320 -0.002 0.000 0.257 305 K C -1.737 174.848 176.600 -0.025 0.000 0.939 305 K CA -0.286 55.979 56.287 -0.037 0.000 0.809 305 K CB 1.202 33.684 32.500 -0.029 0.000 1.121 305 K HN 0.596 nan 8.250 nan 0.000 0.425 306 L N 3.635 124.844 121.223 -0.022 0.000 2.322 306 L HA 0.476 4.815 4.340 -0.002 0.000 0.281 306 L C -0.055 176.811 176.870 -0.006 0.000 1.014 306 L CA -0.939 53.895 54.840 -0.010 0.000 0.815 306 L CB 1.988 44.045 42.059 -0.003 0.000 1.247 306 L HN 0.865 nan 8.230 nan 0.000 0.421 307 S N 0.084 115.783 115.700 -0.002 0.000 2.617 307 S HA 0.150 4.618 4.470 -0.002 0.000 0.269 307 S C 0.631 175.234 174.600 0.005 0.000 1.292 307 S CA -0.743 57.458 58.200 0.000 0.000 1.010 307 S CB 1.479 64.679 63.200 0.001 0.000 0.944 307 S HN 0.669 nan 8.310 nan 0.000 0.536 308 D N 0.919 121.323 120.400 0.007 0.000 2.133 308 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 308 D C 0.982 177.289 176.300 0.012 0.000 0.997 308 D CA 1.749 55.756 54.000 0.011 0.000 0.840 308 D CB -0.217 40.589 40.800 0.010 0.000 0.947 308 D HN 0.667 nan 8.370 nan 0.000 0.452 309 D N 0.502 120.908 120.400 0.010 0.000 2.149 309 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 309 D C 1.931 178.239 176.300 0.014 0.000 0.990 309 D CA 0.914 54.921 54.000 0.011 0.000 0.839 309 D CB -0.067 40.738 40.800 0.008 0.000 0.948 309 D HN 0.355 nan 8.370 nan 0.000 0.460 310 E N -0.331 119.877 120.200 0.013 0.000 2.076 310 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 310 E C 1.994 178.610 176.600 0.027 0.000 0.979 310 E CA 1.071 57.481 56.400 0.017 0.000 0.807 310 E CB 0.006 29.713 29.700 0.012 0.000 0.761 310 E HN 0.218 nan 8.360 nan 0.000 0.454 311 S N 0.337 116.051 115.700 0.023 0.000 2.489 311 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 311 S C 1.815 176.431 174.600 0.027 0.000 0.995 311 S CA 0.862 59.078 58.200 0.028 0.000 0.934 311 S CB 0.155 63.369 63.200 0.024 0.000 0.771 311 S HN 0.119 nan 8.310 nan 0.000 0.522 312 E N 1.817 122.031 120.200 0.023 0.000 2.008 312 E HA 0.155 4.504 4.350 -0.002 0.000 0.191 312 E C 2.285 178.901 176.600 0.027 0.000 0.986 312 E CA 1.151 57.564 56.400 0.021 0.000 0.807 312 E CB -0.687 29.023 29.700 0.017 0.000 0.766 312 E HN 0.556 nan 8.360 nan 0.000 0.450 313 A N 0.877 123.715 122.820 0.030 0.000 1.851 313 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 313 A C 2.310 179.934 177.584 0.067 0.000 1.195 313 A CA 1.802 53.861 52.037 0.037 0.000 0.622 313 A CB -1.076 17.939 19.000 0.025 0.000 0.831 313 A HN 0.371 nan 8.150 nan 0.000 0.444 314 I N -0.271 120.350 120.570 0.085 0.000 2.074 314 I HA -0.427 3.742 4.170 -0.002 0.000 0.238 314 I C 2.980 179.180 176.117 0.138 0.000 1.037 314 I CA 1.695 63.090 61.300 0.159 0.000 1.301 314 I CB -0.428 37.669 38.000 0.161 0.000 1.016 314 I HN 0.405 nan 8.210 nan 0.000 0.400 315 A N 0.312 123.167 122.820 0.060 0.000 2.009 315 A HA -0.315 4.004 4.320 -0.002 0.000 0.222 315 A C 2.418 179.991 177.584 -0.020 0.000 1.175 315 A CA 2.373 54.407 52.037 -0.005 0.000 0.651 315 A CB -1.037 17.954 19.000 -0.016 0.000 0.815 315 A HN 0.576 nan 8.150 nan 0.000 0.459 316 A N -0.810 122.022 122.820 0.019 0.000 1.835 316 A HA -0.050 4.269 4.320 -0.002 0.000 0.215 316 A C 2.021 179.601 177.584 -0.006 0.000 1.199 316 A CA 1.720 53.763 52.037 0.010 0.000 0.615 316 A CB -0.984 18.035 19.000 0.032 0.000 0.838 316 A HN 0.967 nan 8.150 nan 0.000 0.444 317 F N 0.863 120.740 119.950 -0.122 0.000 2.147 317 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 317 F C 1.827 177.457 175.800 -0.283 0.000 1.084 317 F CA 1.800 59.675 58.000 -0.208 0.000 1.268 317 F CB -0.388 38.471 39.000 -0.235 0.000 1.009 317 F HN 0.161 nan 8.300 nan 0.000 0.486 318 L N -0.015 120.933 121.223 -0.457 0.000 2.083 318 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 318 L C 2.807 179.403 176.870 -0.456 0.000 1.083 318 L CA 1.363 55.848 54.840 -0.592 0.000 0.752 318 L CB -1.647 40.224 42.059 -0.312 0.000 0.899 318 L HN 0.375 nan 8.230 nan 0.000 0.433 319 G N -0.389 108.251 108.800 -0.268 0.000 2.462 319 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.220 319 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.220 319 G C 1.706 176.492 174.900 -0.190 0.000 1.121 319 G CA 0.986 45.984 45.100 -0.170 0.000 0.758 319 G HN 0.525 nan 8.290 nan 0.000 0.559 320 S N -0.024 115.510 115.700 -0.278 0.000 2.555 320 S HA 0.149 4.618 4.470 -0.002 0.000 0.230 320 S C 1.768 176.237 174.600 -0.218 0.000 0.978 320 S CA 0.181 58.262 58.200 -0.200 0.000 0.934 320 S CB -0.188 62.930 63.200 -0.137 0.000 0.766 320 S HN 0.264 nan 8.310 nan 0.000 0.533 321 L N 1.789 122.790 121.223 -0.370 0.000 2.688 321 L HA 0.229 4.568 4.340 -0.002 0.000 0.234 321 L C -0.064 176.717 176.870 -0.149 0.000 1.192 321 L CA -0.073 54.581 54.840 -0.310 0.000 0.984 321 L CB -0.372 41.383 42.059 -0.506 0.000 1.232 321 L HN 0.194 nan 8.230 nan 0.000 0.465 322 T N 0.562 115.058 114.554 -0.096 0.000 2.762 322 T HA 0.425 4.774 4.350 -0.002 0.000 0.303 322 T C 0.724 175.415 174.700 -0.016 0.000 0.977 322 T CA -0.361 61.713 62.100 -0.043 0.000 0.961 322 T CB 1.336 70.189 68.868 -0.025 0.000 0.944 322 T HN 0.354 nan 8.240 nan 0.000 0.481 323 G N 2.119 110.916 108.800 -0.005 0.000 2.525 323 G HA2 0.440 4.399 3.960 -0.002 0.000 0.287 323 G HA3 0.440 4.399 3.960 -0.002 0.000 0.287 323 G C -0.402 174.504 174.900 0.011 0.000 1.350 323 G CA -0.784 44.321 45.100 0.008 0.000 1.039 323 G HN 0.542 nan 8.290 nan 0.000 0.513 324 K N 0.933 121.341 120.400 0.012 0.000 2.310 324 K HA 0.148 4.467 4.320 -0.002 0.000 0.290 324 K C 0.306 176.913 176.600 0.011 0.000 1.077 324 K CA -0.149 56.145 56.287 0.013 0.000 0.922 324 K CB 0.424 32.931 32.500 0.012 0.000 1.057 324 K HN 0.278 nan 8.250 nan 0.000 0.479 325 Q N 3.125 122.935 119.800 0.016 0.000 2.395 325 Q HA 0.087 4.426 4.340 -0.002 0.000 0.271 325 Q C -2.088 173.922 176.000 0.016 0.000 1.026 325 Q CA -1.660 54.153 55.803 0.017 0.000 0.900 325 Q CB -0.153 28.603 28.738 0.030 0.000 1.266 325 Q HN 0.431 nan 8.270 nan 0.000 0.430 326 P HA -0.006 nan 4.420 nan 0.000 0.263 326 P C -0.493 176.829 177.300 0.037 0.000 1.195 326 P CA 0.228 63.331 63.100 0.006 0.000 0.762 326 P CB 0.412 32.101 31.700 -0.018 0.000 0.799 327 K N 3.617 124.037 120.400 0.034 0.000 2.250 327 K HA 0.312 4.631 4.320 -0.002 0.000 0.280 327 K C -0.933 175.703 176.600 0.061 0.000 1.098 327 K CA -0.314 56.000 56.287 0.045 0.000 0.916 327 K CB -0.012 32.508 32.500 0.032 0.000 1.209 327 K HN 0.118 nan 8.250 nan 0.000 0.461 328 V N 3.965 123.927 119.914 0.079 0.000 2.487 328 V HA 0.349 4.468 4.120 -0.002 0.000 0.298 328 V C -0.216 175.897 176.094 0.033 0.000 1.028 328 V CA -1.209 61.145 62.300 0.089 0.000 0.860 328 V CB 1.967 33.898 31.823 0.180 0.000 0.991 328 V HN 0.274 nan 8.190 nan 0.000 0.427 329 V N 4.861 124.773 119.914 -0.005 0.000 2.455 329 V HA 0.179 4.298 4.120 -0.002 0.000 0.273 329 V C -0.093 175.937 176.094 -0.107 0.000 1.045 329 V CA -0.453 61.833 62.300 -0.023 0.000 0.976 329 V CB 0.471 32.281 31.823 -0.021 0.000 0.993 329 V HN 0.778 nan 8.190 nan 0.000 0.475 330 Y N 8.727 128.893 120.300 -0.224 0.000 2.721 330 Y HA 0.103 4.654 4.550 0.002 0.000 0.329 330 Y C -1.489 174.223 175.900 -0.312 0.000 1.211 330 Y CA -1.124 56.748 58.100 -0.380 0.000 1.512 330 Y CB 0.657 38.964 38.460 -0.254 0.000 1.249 330 Y HN 0.498 nan 8.280 nan 0.000 0.549 331 P HA 0.065 nan 4.420 nan 0.000 0.274 331 P C -0.848 176.445 177.300 -0.011 0.000 1.231 331 P CA -0.133 62.851 63.100 -0.194 0.000 0.790 331 P CB 1.017 32.558 31.700 -0.264 0.000 0.951 332 I N 3.248 123.808 120.570 -0.017 0.000 2.276 332 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 332 I C 0.849 176.951 176.117 -0.025 0.000 1.109 332 I CA -0.371 60.930 61.300 0.002 0.000 1.229 332 I CB -0.648 37.344 38.000 -0.014 0.000 1.452 332 I HN 0.287 nan 8.210 nan 0.000 0.497 333 M N 7.570 127.168 119.600 -0.003 0.000 2.250 333 M HA 0.342 4.821 4.480 -0.002 0.000 0.344 333 M C -1.896 174.336 176.300 -0.115 0.000 1.150 333 M CA -1.341 53.932 55.300 -0.045 0.000 1.147 333 M CB 0.570 33.197 32.600 0.046 0.000 1.498 333 M HN 0.284 nan 8.290 nan 0.000 0.461 334 P HA 0.436 nan 4.420 nan 0.000 0.281 334 P C -1.404 175.803 177.300 -0.155 0.000 1.264 334 P CA -0.656 62.304 63.100 -0.232 0.000 0.824 334 P CB 0.758 32.239 31.700 -0.366 0.000 1.092 335 A N 1.471 124.236 122.820 -0.092 0.000 2.371 335 A HA 0.382 4.701 4.320 -0.002 0.000 0.257 335 A C 0.533 178.101 177.584 -0.026 0.000 1.089 335 A CA -0.230 51.782 52.037 -0.042 0.000 0.794 335 A CB -0.414 18.572 19.000 -0.023 0.000 1.029 335 A HN 0.532 nan 8.150 nan 0.000 0.488 336 S N 0.567 116.269 115.700 0.003 0.000 2.572 336 S HA 0.401 4.870 4.470 -0.002 0.000 0.279 336 S C 0.841 175.458 174.600 0.029 0.000 1.341 336 S CA 0.284 58.501 58.200 0.028 0.000 1.043 336 S CB 0.434 63.665 63.200 0.051 0.000 0.887 336 S HN 1.000 nan 8.310 nan 0.000 0.516 337 T N -0.662 113.914 114.554 0.037 0.000 2.948 337 T HA 0.377 4.726 4.350 -0.002 0.000 0.285 337 T C 0.428 175.152 174.700 0.039 0.000 1.019 337 T CA -0.862 61.258 62.100 0.032 0.000 1.013 337 T CB 0.766 69.653 68.868 0.030 0.000 1.117 337 T HN 0.324 nan 8.240 nan 0.000 0.533 338 D N 1.102 121.521 120.400 0.032 0.000 2.203 338 D HA -0.063 4.575 4.640 -0.002 0.000 0.199 338 D C 1.684 178.006 176.300 0.036 0.000 0.997 338 D CA 1.765 55.784 54.000 0.032 0.000 0.863 338 D CB -0.341 40.474 40.800 0.024 0.000 0.928 338 D HN 0.794 nan 8.370 nan 0.000 0.458 339 A N -0.125 122.717 122.820 0.037 0.000 2.503 339 A HA 0.209 4.528 4.320 -0.002 0.000 0.263 339 A C 0.366 177.982 177.584 0.054 0.000 1.360 339 A CA 0.014 52.075 52.037 0.040 0.000 0.969 339 A CB -0.171 18.849 19.000 0.034 0.000 1.000 339 A HN -0.007 nan 8.150 nan 0.000 0.530 340 T N 2.147 116.741 114.554 0.067 0.000 2.829 340 T HA 0.485 4.834 4.350 -0.002 0.000 0.282 340 T C -2.686 172.080 174.700 0.111 0.000 0.990 340 T CA -0.918 61.238 62.100 0.093 0.000 1.028 340 T CB 1.362 70.291 68.868 0.101 0.000 0.951 340 T HN 0.106 nan 8.240 nan 0.000 0.460 341 P HA 0.252 nan 4.420 nan 0.000 0.271 341 P C 0.112 177.489 177.300 0.130 0.000 1.216 341 P CA -0.413 62.751 63.100 0.107 0.000 0.771 341 P CB 0.586 32.344 31.700 0.098 0.000 0.864 342 R N 3.573 124.097 120.500 0.040 0.000 2.679 342 R HA 0.239 4.578 4.340 -0.002 0.000 0.269 342 R C -2.062 174.106 176.300 -0.220 0.000 1.076 342 R CA -1.478 54.609 56.100 -0.022 0.000 1.160 342 R CB -0.455 29.840 30.300 -0.008 0.000 1.054 342 R HN 0.362 nan 8.270 nan 0.000 0.507 343 P HA -0.004 nan 4.420 nan 0.000 0.262 343 P C -0.847 176.339 177.300 -0.191 0.000 1.199 343 P CA 0.543 63.339 63.100 -0.508 0.000 0.763 343 P CB 0.403 31.927 31.700 -0.294 0.000 0.790 344 R N 3.682 124.104 120.500 -0.130 0.000 2.666 344 R HA 0.298 4.637 4.340 -0.002 0.000 0.275 344 R C 0.257 176.613 176.300 0.093 0.000 1.266 344 R CA -0.674 55.415 56.100 -0.018 0.000 1.401 344 R CB -0.170 30.118 30.300 -0.020 0.000 1.145 344 R HN 0.424 nan 8.270 nan 0.000 0.581 345 L N 0.000 121.270 121.223 0.079 0.000 2.949 345 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 345 L CA 0.000 54.904 54.840 0.106 0.000 0.813 345 L CB 0.000 42.075 42.059 0.026 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502