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 2tod_1_A DATA FIRST_RESID 37 DATA SEQUENCE GDPFFVADLG DIVRKHETWK KCLPRVTPFY AVACNDDWRV LGTLAALGTG DATA SEQUENCE FDCASNTEIQ RVRGIGVPPE KIIYANPCKQ ISHIRYARDS GVDVMTFDCV DATA SEQUENCE DELEKVAKTH PKAKMVLRIS TXXXXXXXXL SVKFGAKVED CRFILEQAKK DATA SEQUENCE LNIDVTGVSF HVGSGSTDAS TFAQAISDSR FVFDMGTELG FNMHILDIGG DATA SEQUENCE GFPGTRDAPL KFEEIAGVIN NALEKHFPPD LKLTIVAEPG RYYVASAFTL DATA SEQUENCE AVNVIAKKVT PXXXXXXXXX XXXXAQSFMY YVNDGVYGSF NCILYDHAVV DATA SEQUENCE RPLPQREPIP NEKLYPSSVW GPTCDGLDQI VERYYLPEMQ VGEWLLFEDM DATA SEQUENCE GAYTVVGTSS FNGFQSPTIY YVVS 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 37 G C 0.000 175.045 174.900 0.241 0.000 0.946 37 G CA 0.000 45.248 45.100 0.247 0.000 0.502 38 D N 2.589 123.195 120.400 0.342 0.000 2.339 38 D HA 0.414 5.066 4.640 0.019 0.000 0.245 38 D C -1.635 174.956 176.300 0.486 0.000 1.115 38 D CA -0.844 53.344 54.000 0.313 0.000 0.917 38 D CB 1.890 42.847 40.800 0.261 0.000 1.192 38 D HN 0.254 nan 8.370 nan 0.000 0.428 39 P HA 0.198 nan 4.420 nan 0.000 0.272 39 P C -0.801 176.693 177.300 0.324 0.000 1.223 39 P CA -0.239 63.042 63.100 0.301 0.000 0.784 39 P CB 0.338 32.108 31.700 0.117 0.000 0.923 40 F N -0.913 119.086 119.950 0.082 0.000 2.654 40 F HA 0.623 5.161 4.527 0.019 0.000 0.308 40 F C -1.571 174.182 175.800 -0.077 0.000 1.108 40 F CA -1.561 56.483 58.000 0.074 0.000 0.957 40 F CB 0.603 39.730 39.000 0.211 0.000 1.309 40 F HN 0.020 nan 8.300 nan 0.000 0.446 41 F N 1.624 121.698 119.950 0.207 0.000 2.377 41 F HA 0.680 5.218 4.527 0.018 0.000 0.328 41 F C -0.045 175.844 175.800 0.148 0.000 1.094 41 F CA -0.935 57.128 58.000 0.105 0.000 1.093 41 F CB 1.848 40.929 39.000 0.135 0.000 1.214 41 F HN 0.351 nan 8.300 nan 0.000 0.518 42 V N 2.299 122.343 119.914 0.217 0.000 2.409 42 V HA 0.670 4.801 4.120 0.019 0.000 0.291 42 V C -0.356 175.644 176.094 -0.157 0.000 1.020 42 V CA -0.969 61.367 62.300 0.060 0.000 0.848 42 V CB 1.280 33.152 31.823 0.082 0.000 0.990 42 V HN 0.850 nan 8.190 nan 0.000 0.430 43 A N 3.031 125.614 122.820 -0.394 0.000 2.273 43 A HA 0.599 4.931 4.320 0.019 0.000 0.320 43 A C -0.455 176.990 177.584 -0.232 0.000 1.358 43 A CA -0.403 51.222 52.037 -0.686 0.000 0.910 43 A CB 0.467 18.814 19.000 -1.089 0.000 1.159 43 A HN 0.779 nan 8.150 nan 0.000 0.526 44 D N 3.154 123.471 120.400 -0.139 0.000 2.380 44 D HA 0.302 4.954 4.640 0.019 0.000 0.230 44 D C 0.871 177.166 176.300 -0.009 0.000 1.154 44 D CA -0.241 53.739 54.000 -0.034 0.000 0.859 44 D CB 0.555 41.349 40.800 -0.010 0.000 1.045 44 D HN 0.440 nan 8.370 nan 0.000 0.495 45 L N 2.822 124.050 121.223 0.009 0.000 2.291 45 L HA 0.079 4.431 4.340 0.019 0.000 0.214 45 L C 2.245 179.121 176.870 0.010 0.000 1.120 45 L CA 0.828 55.675 54.840 0.010 0.000 0.799 45 L CB -0.028 42.030 42.059 -0.002 0.000 0.925 45 L HN 0.488 nan 8.230 nan 0.000 0.446 46 G N -0.596 108.212 108.800 0.013 0.000 2.511 46 G HA2 -0.241 3.730 3.960 0.019 0.000 0.217 46 G HA3 -0.241 3.730 3.960 0.019 0.000 0.217 46 G C 1.125 176.040 174.900 0.024 0.000 1.133 46 G CA 0.522 45.633 45.100 0.018 0.000 0.792 46 G HN 0.333 nan 8.290 nan 0.000 0.539 47 D N 0.545 120.958 120.400 0.021 0.000 2.178 47 D HA -0.073 4.578 4.640 0.019 0.000 0.201 47 D C 2.363 178.679 176.300 0.027 0.000 0.980 47 D CA 0.621 54.633 54.000 0.019 0.000 0.842 47 D CB -0.111 40.700 40.800 0.019 0.000 0.948 47 D HN 0.388 nan 8.370 nan 0.000 0.472 48 I N -0.563 120.033 120.570 0.043 0.000 2.353 48 I HA -0.185 3.997 4.170 0.019 0.000 0.248 48 I C 2.264 178.448 176.117 0.111 0.000 1.119 48 I CA 0.341 61.685 61.300 0.074 0.000 1.417 48 I CB -0.138 37.876 38.000 0.024 0.000 1.078 48 I HN -0.021 nan 8.210 nan 0.000 0.421 49 V N 1.017 120.974 119.914 0.072 0.000 2.261 49 V HA -0.274 3.857 4.120 0.019 0.000 0.246 49 V C 2.594 178.769 176.094 0.136 0.000 1.047 49 V CA 1.892 64.252 62.300 0.101 0.000 1.015 49 V CB -0.798 31.061 31.823 0.059 0.000 0.642 49 V HN 0.361 nan 8.190 nan 0.000 0.446 50 R N -0.058 120.493 120.500 0.085 0.000 2.091 50 R HA -0.143 4.208 4.340 0.019 0.000 0.238 50 R C 2.461 178.809 176.300 0.079 0.000 1.136 50 R CA 1.176 57.319 56.100 0.072 0.000 0.959 50 R CB -0.353 29.969 30.300 0.037 0.000 0.856 50 R HN 0.391 nan 8.270 nan 0.000 0.437 51 K N 0.007 120.431 120.400 0.040 0.000 2.074 51 K HA -0.220 4.112 4.320 0.019 0.000 0.209 51 K C 1.960 178.706 176.600 0.243 0.000 1.048 51 K CA 1.651 57.919 56.287 -0.031 0.000 0.926 51 K CB -0.618 31.715 32.500 -0.280 0.000 0.713 51 K HN 0.325 nan 8.250 nan 0.000 0.444 52 H N 1.426 120.663 119.070 0.278 0.000 2.353 52 H HA -0.048 4.520 4.556 0.019 0.000 0.300 52 H C 1.790 177.272 175.328 0.256 0.000 1.090 52 H CA 1.588 57.848 56.048 0.352 0.000 1.327 52 H CB 0.262 30.174 29.762 0.251 0.000 1.383 52 H HN 0.155 nan 8.280 nan 0.000 0.508 53 E N -0.492 119.791 120.200 0.138 0.000 2.077 53 E HA -0.123 4.239 4.350 0.019 0.000 0.193 53 E C 2.231 178.876 176.600 0.075 0.000 0.989 53 E CA 1.569 58.005 56.400 0.060 0.000 0.800 53 E CB -0.512 29.235 29.700 0.077 0.000 0.746 53 E HN 0.528 nan 8.360 nan 0.000 0.452 54 T N 1.257 115.888 114.554 0.128 0.000 2.746 54 T HA -0.157 4.205 4.350 0.019 0.000 0.267 54 T C 1.355 176.196 174.700 0.236 0.000 1.039 54 T CA 1.036 63.240 62.100 0.174 0.000 1.142 54 T CB -0.261 68.717 68.868 0.184 0.000 0.866 54 T HN 0.373 nan 8.240 nan 0.000 0.444 55 W N 2.611 123.910 121.300 -0.002 0.000 2.353 55 W HA -0.127 4.545 4.660 0.020 0.000 0.319 55 W C 1.880 178.347 176.519 -0.087 0.000 1.207 55 W CA 1.258 58.557 57.345 -0.077 0.000 1.291 55 W CB -0.393 28.922 29.460 -0.242 0.000 1.159 55 W HN 0.235 nan 8.180 nan 0.000 0.478 56 K N 0.265 120.734 120.400 0.115 0.000 2.127 56 K HA -0.284 4.048 4.320 0.019 0.000 0.208 56 K C 2.079 178.658 176.600 -0.035 0.000 1.047 56 K CA 2.259 58.557 56.287 0.018 0.000 0.927 56 K CB -0.466 32.001 32.500 -0.055 0.000 0.716 56 K HN 0.167 nan 8.250 nan 0.000 0.450 57 K N 0.834 121.220 120.400 -0.024 0.000 2.076 57 K HA -0.080 4.252 4.320 0.019 0.000 0.204 57 K C 1.895 178.441 176.600 -0.090 0.000 1.051 57 K CA 1.461 57.727 56.287 -0.035 0.000 0.949 57 K CB 0.029 32.531 32.500 0.003 0.000 0.726 57 K HN 0.142 nan 8.250 nan 0.000 0.443 58 C N 0.669 119.895 119.300 -0.123 0.000 2.495 58 C HA 0.267 4.738 4.460 0.019 0.000 0.275 58 C C 1.005 175.750 174.990 -0.408 0.000 1.392 58 C CA -0.248 58.613 59.018 -0.262 0.000 1.766 58 C CB -0.469 27.056 27.740 -0.359 0.000 1.933 58 C HN 0.399 nan 8.230 nan 0.000 0.519 59 L N 1.240 122.172 121.223 -0.486 0.000 2.551 59 L HA 0.211 4.562 4.340 0.019 0.000 0.248 59 L C -1.695 174.995 176.870 -0.300 0.000 1.509 59 L CA -0.772 53.748 54.840 -0.533 0.000 0.842 59 L CB 1.044 42.468 42.059 -1.058 0.000 1.087 59 L HN 0.012 nan 8.230 nan 0.000 0.512 60 P HA -0.076 nan 4.420 nan 0.000 0.223 60 P C 1.097 178.395 177.300 -0.003 0.000 1.151 60 P CA 0.891 63.961 63.100 -0.050 0.000 0.787 60 P CB 0.212 31.887 31.700 -0.042 0.000 0.788 61 R N -0.385 120.101 120.500 -0.024 0.000 2.299 61 R HA 0.130 4.482 4.340 0.019 0.000 0.197 61 R C 0.290 176.630 176.300 0.066 0.000 0.971 61 R CA 0.262 56.374 56.100 0.021 0.000 1.030 61 R CB 0.034 30.337 30.300 0.006 0.000 0.932 61 R HN 0.085 nan 8.270 nan 0.000 0.477 62 V N 1.639 121.607 119.914 0.090 0.000 2.347 62 V HA 0.158 4.290 4.120 0.019 0.000 0.280 62 V C 0.124 176.451 176.094 0.388 0.000 1.021 62 V CA -0.574 61.847 62.300 0.203 0.000 0.847 62 V CB 1.632 33.545 31.823 0.149 0.000 0.990 62 V HN 0.015 nan 8.190 nan 0.000 0.444 63 T N 8.563 123.305 114.554 0.313 0.000 2.794 63 T HA 0.297 4.658 4.350 0.019 0.000 0.296 63 T C -2.358 172.516 174.700 0.290 0.000 0.949 63 T CA -0.768 61.510 62.100 0.296 0.000 1.101 63 T CB 1.179 70.226 68.868 0.299 0.000 0.905 63 T HN 0.511 nan 8.240 nan 0.000 0.516 64 P HA 0.314 nan 4.420 nan 0.000 0.287 64 P C -1.049 176.164 177.300 -0.144 0.000 1.281 64 P CA -0.541 62.455 63.100 -0.173 0.000 0.781 64 P CB 0.414 31.707 31.700 -0.679 0.000 0.903 65 F N 3.507 123.358 119.950 -0.164 0.000 2.291 65 F HA 0.208 4.747 4.527 0.019 0.000 0.368 65 F C 0.831 176.532 175.800 -0.164 0.000 1.085 65 F CA -0.929 56.963 58.000 -0.179 0.000 1.165 65 F CB -0.074 38.882 39.000 -0.075 0.000 1.429 65 F HN 0.289 nan 8.300 nan 0.000 0.503 66 Y N 2.963 123.032 120.300 -0.385 0.000 2.810 66 Y HA 0.235 4.797 4.550 0.020 0.000 0.332 66 Y C 0.294 176.169 175.900 -0.041 0.000 1.243 66 Y CA -0.867 57.077 58.100 -0.260 0.000 1.537 66 Y CB 0.381 38.556 38.460 -0.476 0.000 1.265 66 Y HN 0.605 nan 8.280 nan 0.000 0.572 67 A N 7.297 129.755 122.820 -0.604 0.000 2.410 67 A HA 0.336 4.668 4.320 0.019 0.000 0.292 67 A C 1.062 178.152 177.584 -0.824 0.000 1.232 67 A CA 0.096 51.840 52.037 -0.488 0.000 0.893 67 A CB -0.152 18.717 19.000 -0.219 0.000 1.131 67 A HN 1.313 nan 8.150 nan 0.000 0.530 68 V N 3.053 122.725 119.914 -0.403 0.000 2.626 68 V HA -0.134 3.997 4.120 0.019 0.000 0.252 68 V C 2.204 178.164 176.094 -0.223 0.000 1.067 68 V CA 2.635 64.780 62.300 -0.259 0.000 1.081 68 V CB -0.832 30.997 31.823 0.010 0.000 0.686 68 V HN 0.983 nan 8.190 nan 0.000 0.468 69 A N -0.534 122.180 122.820 -0.177 0.000 1.986 69 A HA -0.313 4.019 4.320 0.019 0.000 0.220 69 A C 2.492 179.963 177.584 -0.189 0.000 1.171 69 A CA 2.239 54.207 52.037 -0.116 0.000 0.640 69 A CB -1.560 17.427 19.000 -0.022 0.000 0.811 69 A HN 0.801 nan 8.150 nan 0.000 0.451 70 C N -0.921 118.168 119.300 -0.352 0.000 2.425 70 C HA 0.052 4.524 4.460 0.019 0.000 0.277 70 C C 1.031 175.721 174.990 -0.500 0.000 1.280 70 C CA 1.293 59.883 59.018 -0.713 0.000 1.744 70 C CB -1.257 26.111 27.740 -0.621 0.000 1.989 70 C HN 0.719 nan 8.230 nan 0.000 0.491 71 N N -0.767 117.790 118.700 -0.237 0.000 2.839 71 N HA 0.115 4.867 4.740 0.019 0.000 0.258 71 N C -0.955 174.523 175.510 -0.053 0.000 1.150 71 N CA 0.103 53.034 53.050 -0.199 0.000 0.957 71 N CB 0.672 39.005 38.487 -0.258 0.000 1.560 71 N HN 0.347 nan 8.380 nan 0.000 0.588 72 D N 1.870 122.191 120.400 -0.130 0.000 2.388 72 D HA -0.007 4.644 4.640 0.019 0.000 0.221 72 D C -0.113 176.060 176.300 -0.211 0.000 1.133 72 D CA -0.186 53.724 54.000 -0.150 0.000 0.831 72 D CB 0.015 40.679 40.800 -0.227 0.000 0.962 72 D HN 0.516 nan 8.370 nan 0.000 0.502 73 D N 0.134 120.470 120.400 -0.106 0.000 2.506 73 D HA -0.188 4.463 4.640 0.019 0.000 0.234 73 D C 0.386 176.684 176.300 -0.004 0.000 1.143 73 D CA -0.117 53.881 54.000 -0.004 0.000 0.871 73 D CB 0.604 41.505 40.800 0.168 0.000 1.190 73 D HN 0.134 nan 8.370 nan 0.000 0.459 74 W N 3.399 124.702 121.300 0.005 0.000 2.388 74 W HA -0.095 4.577 4.660 0.020 0.000 0.294 74 W C 2.150 178.602 176.519 -0.112 0.000 1.212 74 W CA 0.365 57.675 57.345 -0.059 0.000 1.271 74 W CB -0.241 29.183 29.460 -0.059 0.000 1.126 74 W HN 0.512 nan 8.180 nan 0.000 0.535 75 R N 0.121 120.650 120.500 0.048 0.000 2.115 75 R HA -0.111 4.241 4.340 0.019 0.000 0.226 75 R C 2.291 178.553 176.300 -0.063 0.000 1.100 75 R CA 1.413 57.422 56.100 -0.152 0.000 0.980 75 R CB -1.380 28.564 30.300 -0.592 0.000 0.875 75 R HN 0.143 nan 8.270 nan 0.000 0.445 76 V N -0.194 119.734 119.914 0.024 0.000 2.379 76 V HA -0.119 4.012 4.120 0.019 0.000 0.245 76 V C 1.707 177.753 176.094 -0.080 0.000 1.044 76 V CA 1.547 63.837 62.300 -0.017 0.000 1.036 76 V CB -0.333 31.503 31.823 0.023 0.000 0.664 76 V HN 0.254 nan 8.190 nan 0.000 0.453 77 L N 1.131 122.338 121.223 -0.027 0.000 2.079 77 L HA -0.009 4.343 4.340 0.019 0.000 0.210 77 L C 2.835 179.701 176.870 -0.007 0.000 1.081 77 L CA 1.753 56.593 54.840 -0.000 0.000 0.752 77 L CB -1.331 40.680 42.059 -0.079 0.000 0.896 77 L HN 0.524 nan 8.230 nan 0.000 0.433 78 G N -0.820 107.975 108.800 -0.008 0.000 2.403 78 G HA2 -0.185 3.787 3.960 0.019 0.000 0.216 78 G HA3 -0.185 3.787 3.960 0.019 0.000 0.216 78 G C 1.581 176.447 174.900 -0.057 0.000 1.154 78 G CA 1.076 46.157 45.100 -0.031 0.000 0.784 78 G HN 0.277 nan 8.290 nan 0.000 0.538 79 T N 1.600 116.105 114.554 -0.083 0.000 2.674 79 T HA -0.063 4.298 4.350 0.019 0.000 0.265 79 T C 2.427 177.035 174.700 -0.154 0.000 1.039 79 T CA 0.978 63.014 62.100 -0.107 0.000 1.150 79 T CB -0.267 68.537 68.868 -0.107 0.000 0.864 79 T HN 0.135 nan 8.240 nan 0.000 0.427 80 L N 0.791 121.892 121.223 -0.204 0.000 2.042 80 L HA -0.135 4.217 4.340 0.019 0.000 0.210 80 L C 3.073 179.828 176.870 -0.192 0.000 1.076 80 L CA 1.309 55.947 54.840 -0.337 0.000 0.749 80 L CB -0.719 41.062 42.059 -0.464 0.000 0.893 80 L HN 0.260 nan 8.230 nan 0.000 0.432 81 A N 0.001 122.876 122.820 0.091 0.000 1.908 81 A HA -0.223 4.108 4.320 0.019 0.000 0.218 81 A C 2.525 180.092 177.584 -0.029 0.000 1.181 81 A CA 1.868 53.983 52.037 0.130 0.000 0.627 81 A CB -0.799 18.264 19.000 0.104 0.000 0.818 81 A HN 0.422 nan 8.150 nan 0.000 0.445 82 A N -0.488 122.296 122.820 -0.060 0.000 1.978 82 A HA -0.022 4.310 4.320 0.019 0.000 0.220 82 A C 1.960 179.485 177.584 -0.100 0.000 1.170 82 A CA 1.476 53.471 52.037 -0.070 0.000 0.636 82 A CB -0.553 18.408 19.000 -0.065 0.000 0.810 82 A HN 0.483 nan 8.150 nan 0.000 0.448 83 L N -1.224 119.890 121.223 -0.182 0.000 2.610 83 L HA 0.182 4.534 4.340 0.019 0.000 0.232 83 L C 1.618 178.328 176.870 -0.266 0.000 1.149 83 L CA 0.573 55.264 54.840 -0.249 0.000 0.872 83 L CB -0.161 41.629 42.059 -0.450 0.000 0.992 83 L HN 0.585 nan 8.230 nan 0.000 0.447 84 G N -0.680 107.996 108.800 -0.206 0.000 2.141 84 G HA2 -0.243 3.728 3.960 0.019 0.000 0.231 84 G HA3 -0.243 3.728 3.960 0.019 0.000 0.231 84 G C 0.390 175.131 174.900 -0.265 0.000 0.984 84 G CA 0.188 45.193 45.100 -0.159 0.000 0.660 84 G HN 0.234 nan 8.290 nan 0.000 0.525 85 T N 0.395 114.684 114.554 -0.442 0.000 2.828 85 T HA 0.552 4.914 4.350 0.019 0.000 0.290 85 T C 1.299 175.558 174.700 -0.735 0.000 1.019 85 T CA 0.693 62.417 62.100 -0.627 0.000 1.031 85 T CB 1.066 69.432 68.868 -0.837 0.000 1.001 85 T HN 0.969 nan 8.240 nan 0.000 0.531 86 G N 0.106 108.283 108.800 -1.039 0.000 2.537 86 G HA2 0.613 4.584 3.960 0.019 0.000 0.297 86 G HA3 0.613 4.584 3.960 0.019 0.000 0.297 86 G C -1.370 172.815 174.900 -1.192 0.000 1.310 86 G CA -0.549 43.784 45.100 -1.278 0.000 1.027 86 G HN 0.547 nan 8.290 nan 0.000 0.505 87 F N -0.582 119.278 119.950 -0.150 0.000 2.539 87 F HA 0.306 4.844 4.527 0.019 0.000 0.318 87 F C -0.566 175.364 175.800 0.217 0.000 1.135 87 F CA -0.921 57.111 58.000 0.052 0.000 0.915 87 F CB 2.464 41.476 39.000 0.020 0.000 1.176 87 F HN 0.364 nan 8.300 nan 0.000 0.440 88 D N 2.918 123.460 120.400 0.238 0.000 2.280 88 D HA 0.449 5.101 4.640 0.019 0.000 0.243 88 D C -1.144 175.227 176.300 0.118 0.000 1.129 88 D CA 0.065 54.170 54.000 0.174 0.000 0.848 88 D CB 0.897 41.753 40.800 0.095 0.000 1.107 88 D HN 0.462 nan 8.370 nan 0.000 0.471 89 C N 2.999 122.376 119.300 0.129 0.000 2.561 89 C HA 0.846 5.317 4.460 0.019 0.000 0.319 89 C C 1.070 176.134 174.990 0.123 0.000 1.198 89 C CA -0.423 58.637 59.018 0.071 0.000 1.665 89 C CB 1.173 28.919 27.740 0.010 0.000 2.258 89 C HN 0.813 nan 8.230 nan 0.000 0.493 90 A N 1.268 124.147 122.820 0.098 0.000 2.508 90 A HA 0.574 4.906 4.320 0.019 0.000 0.250 90 A C 0.483 178.235 177.584 0.281 0.000 1.208 90 A CA 0.442 52.604 52.037 0.209 0.000 0.960 90 A CB 0.021 19.079 19.000 0.096 0.000 1.099 90 A HN 1.135 nan 8.150 nan 0.000 0.542 91 S N -1.015 114.735 115.700 0.084 0.000 2.625 91 S HA 0.308 4.790 4.470 0.019 0.000 0.271 91 S C 0.435 174.962 174.600 -0.122 0.000 1.161 91 S CA -0.078 58.200 58.200 0.130 0.000 0.820 91 S CB 0.599 63.878 63.200 0.132 0.000 1.137 91 S HN 0.224 nan 8.310 nan 0.000 0.470 92 N N 1.060 119.631 118.700 -0.216 0.000 2.166 92 N HA -0.108 4.644 4.740 0.019 0.000 0.186 92 N C 1.249 176.513 175.510 -0.411 0.000 1.019 92 N CA 2.201 54.958 53.050 -0.488 0.000 0.856 92 N CB -1.630 36.228 38.487 -1.049 0.000 0.993 92 N HN 0.637 nan 8.380 nan 0.000 0.426 93 T N 1.301 115.673 114.554 -0.304 0.000 2.708 93 T HA -0.102 4.259 4.350 0.019 0.000 0.266 93 T C 1.588 176.198 174.700 -0.151 0.000 1.037 93 T CA 1.527 63.502 62.100 -0.208 0.000 1.146 93 T CB -0.205 68.574 68.868 -0.149 0.000 0.865 93 T HN 0.420 nan 8.240 nan 0.000 0.435 94 E N 0.518 120.641 120.200 -0.129 0.000 2.077 94 E HA -0.081 4.281 4.350 0.019 0.000 0.193 94 E C 2.211 178.755 176.600 -0.094 0.000 0.989 94 E CA 0.967 57.298 56.400 -0.114 0.000 0.800 94 E CB -0.317 29.335 29.700 -0.079 0.000 0.746 94 E HN 0.471 nan 8.360 nan 0.000 0.452 95 I N 1.304 121.826 120.570 -0.080 0.000 2.163 95 I HA -0.342 3.840 4.170 0.019 0.000 0.243 95 I C 2.638 178.771 176.117 0.026 0.000 1.085 95 I CA 1.328 62.614 61.300 -0.024 0.000 1.347 95 I CB -0.289 37.712 38.000 0.002 0.000 1.044 95 I HN 0.148 nan 8.210 nan 0.000 0.408 96 Q N 0.158 119.996 119.800 0.062 0.000 2.030 96 Q HA -0.292 4.060 4.340 0.019 0.000 0.204 96 Q C 2.369 178.398 176.000 0.049 0.000 0.986 96 Q CA 1.881 57.734 55.803 0.082 0.000 0.843 96 Q CB -0.292 28.466 28.738 0.033 0.000 0.904 96 Q HN 0.396 nan 8.270 nan 0.000 0.420 97 R N 0.383 120.877 120.500 -0.010 0.000 2.097 97 R HA -0.186 4.165 4.340 0.019 0.000 0.236 97 R C 2.366 178.662 176.300 -0.006 0.000 1.135 97 R CA 2.016 58.104 56.100 -0.020 0.000 0.934 97 R CB -0.441 29.707 30.300 -0.252 0.000 0.846 97 R HN 0.334 nan 8.270 nan 0.000 0.431 98 V N -0.945 118.894 119.914 -0.125 0.000 2.667 98 V HA -0.075 4.057 4.120 0.019 0.000 0.252 98 V C 1.986 177.992 176.094 -0.145 0.000 1.065 98 V CA 1.414 63.569 62.300 -0.241 0.000 1.083 98 V CB -0.516 31.014 31.823 -0.489 0.000 0.692 98 V HN 0.290 nan 8.190 nan 0.000 0.468 99 R N 1.100 121.563 120.500 -0.060 0.000 2.096 99 R HA -0.004 4.348 4.340 0.019 0.000 0.235 99 R C 2.523 178.816 176.300 -0.011 0.000 1.127 99 R CA 1.457 57.537 56.100 -0.033 0.000 0.968 99 R CB -1.018 29.275 30.300 -0.011 0.000 0.861 99 R HN 0.632 nan 8.270 nan 0.000 0.440 100 G N 2.016 110.839 108.800 0.039 0.000 2.462 100 G HA2 -0.222 3.749 3.960 0.019 0.000 0.220 100 G HA3 -0.222 3.749 3.960 0.019 0.000 0.220 100 G C 1.403 176.313 174.900 0.017 0.000 1.121 100 G CA 0.831 45.964 45.100 0.055 0.000 0.758 100 G HN 0.499 nan 8.290 nan 0.000 0.559 101 I N -2.928 117.665 120.570 0.038 0.000 3.812 101 I HA 0.501 4.683 4.170 0.019 0.000 0.320 101 I C 1.303 177.382 176.117 -0.063 0.000 1.276 101 I CA 0.416 61.702 61.300 -0.022 0.000 1.164 101 I CB 0.035 38.046 38.000 0.019 0.000 1.009 101 I HN 0.154 nan 8.210 nan 0.000 0.431 102 G N 1.251 110.017 108.800 -0.058 0.000 2.130 102 G HA2 -0.183 3.789 3.960 0.019 0.000 0.216 102 G HA3 -0.183 3.789 3.960 0.019 0.000 0.216 102 G C -0.049 174.820 174.900 -0.052 0.000 0.999 102 G CA -0.025 45.043 45.100 -0.052 0.000 0.686 102 G HN 0.278 nan 8.290 nan 0.000 0.515 103 V N 2.836 122.705 119.914 -0.075 0.000 2.432 103 V HA 0.501 4.632 4.120 0.019 0.000 0.275 103 V C -0.893 175.192 176.094 -0.015 0.000 1.043 103 V CA -1.256 61.013 62.300 -0.052 0.000 0.925 103 V CB 1.493 33.231 31.823 -0.141 0.000 0.985 103 V HN 0.282 nan 8.190 nan 0.000 0.466 104 P HA 0.262 nan 4.420 nan 0.000 0.274 104 P C -2.392 174.937 177.300 0.047 0.000 1.246 104 P CA -1.673 61.440 63.100 0.022 0.000 0.795 104 P CB 0.515 32.233 31.700 0.029 0.000 1.006 105 P HA 0.001 nan 4.420 nan 0.000 0.231 105 P C 0.795 178.158 177.300 0.106 0.000 1.168 105 P CA 0.998 64.136 63.100 0.064 0.000 0.779 105 P CB 0.141 31.862 31.700 0.035 0.000 0.844 106 E N 0.374 120.638 120.200 0.105 0.000 2.347 106 E HA -0.079 4.283 4.350 0.019 0.000 0.196 106 E C 1.317 178.033 176.600 0.192 0.000 1.008 106 E CA 0.821 57.304 56.400 0.137 0.000 0.852 106 E CB -0.518 29.249 29.700 0.110 0.000 0.783 106 E HN 0.291 nan 8.360 nan 0.000 0.505 107 K N 0.483 120.982 120.400 0.166 0.000 2.469 107 K HA 0.207 4.538 4.320 0.019 0.000 0.201 107 K C -0.154 176.616 176.600 0.283 0.000 1.028 107 K CA 0.108 56.494 56.287 0.165 0.000 1.170 107 K CB 0.320 32.856 32.500 0.060 0.000 0.874 107 K HN 0.165 nan 8.250 nan 0.000 0.507 108 I N 1.488 122.258 120.570 0.334 0.000 2.433 108 I HA 0.339 4.520 4.170 0.019 0.000 0.292 108 I C -0.322 175.983 176.117 0.314 0.000 1.001 108 I CA -0.891 60.614 61.300 0.341 0.000 1.119 108 I CB 1.695 39.816 38.000 0.202 0.000 1.289 108 I HN -0.143 nan 8.210 nan 0.000 0.438 109 I N 5.835 126.584 120.570 0.298 0.000 2.433 109 I HA 0.191 4.373 4.170 0.019 0.000 0.292 109 I C -0.898 175.337 176.117 0.197 0.000 1.001 109 I CA -0.799 60.583 61.300 0.135 0.000 1.119 109 I CB 1.800 39.745 38.000 -0.091 0.000 1.289 109 I HN 0.455 nan 8.210 nan 0.000 0.438 110 Y N 6.810 127.133 120.300 0.038 0.000 2.691 110 Y HA 0.472 5.034 4.550 0.019 0.000 0.338 110 Y C 0.328 176.219 175.900 -0.014 0.000 1.148 110 Y CA -1.766 56.357 58.100 0.038 0.000 1.430 110 Y CB 0.481 38.980 38.460 0.067 0.000 1.303 110 Y HN 0.564 nan 8.280 nan 0.000 0.499 111 A N 5.446 128.356 122.820 0.151 0.000 3.260 111 A HA 0.204 4.536 4.320 0.019 0.000 0.268 111 A C 0.091 177.600 177.584 -0.126 0.000 1.491 111 A CA -0.498 51.516 52.037 -0.038 0.000 1.181 111 A CB -0.901 18.062 19.000 -0.061 0.000 1.137 111 A HN 0.805 nan 8.150 nan 0.000 0.642 112 N N 0.943 119.528 118.700 -0.191 0.000 2.483 112 N HA 0.379 5.130 4.740 0.019 0.000 0.267 112 N C -2.263 173.041 175.510 -0.343 0.000 0.998 112 N CA -1.973 50.912 53.050 -0.276 0.000 0.918 112 N CB 1.992 40.417 38.487 -0.104 0.000 1.215 112 N HN -0.044 nan 8.380 nan 0.000 0.500 113 P HA 0.024 nan 4.420 nan 0.000 0.220 113 P C -0.321 176.929 177.300 -0.083 0.000 1.148 113 P CA 0.657 63.613 63.100 -0.241 0.000 0.803 113 P CB 0.228 31.772 31.700 -0.260 0.000 0.782 114 C N 1.034 120.315 119.300 -0.033 0.000 2.621 114 C HA 0.359 4.831 4.460 0.019 0.000 0.272 114 C C 0.314 175.301 174.990 -0.004 0.000 1.119 114 C CA -0.801 58.248 59.018 0.051 0.000 1.593 114 C CB -0.984 26.869 27.740 0.190 0.000 1.749 114 C HN 0.100 nan 8.230 nan 0.000 0.420 115 K N 1.224 121.591 120.400 -0.056 0.000 2.138 115 K HA 0.392 4.723 4.320 0.019 0.000 0.263 115 K C -0.009 176.568 176.600 -0.038 0.000 0.965 115 K CA -0.278 55.970 56.287 -0.065 0.000 0.868 115 K CB 1.312 33.729 32.500 -0.138 0.000 1.083 115 K HN 0.586 nan 8.250 nan 0.000 0.443 116 Q N 2.438 122.175 119.800 -0.105 0.000 2.337 116 Q HA -0.004 4.347 4.340 0.019 0.000 0.270 116 Q C 0.985 177.008 176.000 0.038 0.000 1.002 116 Q CA -0.035 55.705 55.803 -0.105 0.000 0.888 116 Q CB 0.623 29.163 28.738 -0.331 0.000 1.222 116 Q HN 0.731 nan 8.270 nan 0.000 0.400 117 I N 1.427 122.030 120.570 0.055 0.000 2.361 117 I HA -0.206 3.976 4.170 0.019 0.000 0.251 117 I C 1.751 177.957 176.117 0.148 0.000 1.133 117 I CA 2.032 63.386 61.300 0.090 0.000 1.413 117 I CB -0.295 37.743 38.000 0.063 0.000 1.073 117 I HN 0.646 nan 8.210 nan 0.000 0.424 118 S N -0.235 115.571 115.700 0.176 0.000 2.453 118 S HA -0.154 4.328 4.470 0.019 0.000 0.231 118 S C 1.817 176.617 174.600 0.334 0.000 1.005 118 S CA 0.902 59.233 58.200 0.218 0.000 0.949 118 S CB -0.909 62.408 63.200 0.195 0.000 0.774 118 S HN 0.632 nan 8.310 nan 0.000 0.510 119 H N 1.607 120.768 119.070 0.151 0.000 2.395 119 H HA 0.286 4.853 4.556 0.019 0.000 0.299 119 H C 1.921 177.455 175.328 0.345 0.000 1.070 119 H CA 1.120 57.304 56.048 0.227 0.000 1.356 119 H CB -0.532 29.375 29.762 0.241 0.000 1.401 119 H HN 0.399 nan 8.280 nan 0.000 0.524 120 I N 0.187 121.012 120.570 0.425 0.000 2.208 120 I HA -0.277 3.905 4.170 0.019 0.000 0.245 120 I C 2.654 178.922 176.117 0.252 0.000 1.097 120 I CA 1.296 62.815 61.300 0.364 0.000 1.363 120 I CB -0.210 37.925 38.000 0.225 0.000 1.051 120 I HN 0.148 nan 8.210 nan 0.000 0.413 121 R N 0.112 120.722 120.500 0.184 0.000 2.092 121 R HA -0.238 4.114 4.340 0.019 0.000 0.231 121 R C 2.533 178.864 176.300 0.051 0.000 1.119 121 R CA 1.531 57.681 56.100 0.083 0.000 0.970 121 R CB -0.436 29.916 30.300 0.086 0.000 0.864 121 R HN 0.304 nan 8.270 nan 0.000 0.440 122 Y N 0.628 120.942 120.300 0.023 0.000 2.165 122 Y HA -0.262 4.300 4.550 0.021 0.000 0.286 122 Y C 2.093 177.974 175.900 -0.032 0.000 1.155 122 Y CA 1.905 59.989 58.100 -0.027 0.000 1.164 122 Y CB -0.387 38.027 38.460 -0.076 0.000 0.978 122 Y HN 0.205 nan 8.280 nan 0.000 0.513 123 A N 0.559 123.416 122.820 0.061 0.000 1.898 123 A HA -0.173 4.158 4.320 0.019 0.000 0.216 123 A C 2.407 179.928 177.584 -0.104 0.000 1.181 123 A CA 1.591 53.629 52.037 0.001 0.000 0.620 123 A CB -0.838 18.334 19.000 0.286 0.000 0.819 123 A HN 0.524 nan 8.150 nan 0.000 0.442 124 R N -0.103 120.263 120.500 -0.223 0.000 2.091 124 R HA -0.190 4.161 4.340 0.019 0.000 0.238 124 R C 0.796 176.910 176.300 -0.310 0.000 1.136 124 R CA 2.024 57.783 56.100 -0.569 0.000 0.959 124 R CB -0.462 29.306 30.300 -0.887 0.000 0.856 124 R HN 0.406 nan 8.270 nan 0.000 0.437 125 D N -0.217 120.023 120.400 -0.267 0.000 2.371 125 D HA -0.021 4.631 4.640 0.019 0.000 0.221 125 D C 1.119 177.249 176.300 -0.284 0.000 0.986 125 D CA 0.732 54.589 54.000 -0.237 0.000 0.899 125 D CB 0.248 40.922 40.800 -0.210 0.000 0.902 125 D HN 0.164 nan 8.370 nan 0.000 0.530 126 S N -0.930 114.562 115.700 -0.347 0.000 2.575 126 S HA 0.286 4.767 4.470 0.019 0.000 0.215 126 S C 1.658 176.175 174.600 -0.138 0.000 0.966 126 S CA 0.408 58.436 58.200 -0.286 0.000 0.911 126 S CB 0.867 63.854 63.200 -0.355 0.000 0.780 126 S HN 0.409 nan 8.310 nan 0.000 0.514 127 G N 1.109 109.851 108.800 -0.096 0.000 2.176 127 G HA2 -0.241 3.731 3.960 0.019 0.000 0.253 127 G HA3 -0.241 3.731 3.960 0.019 0.000 0.253 127 G C 0.094 175.018 174.900 0.040 0.000 0.979 127 G CA -0.006 45.081 45.100 -0.020 0.000 0.641 127 G HN 0.410 nan 8.290 nan 0.000 0.530 128 V N 1.556 121.502 119.914 0.053 0.000 2.389 128 V HA 0.382 4.513 4.120 0.019 0.000 0.264 128 V C 0.604 176.850 176.094 0.253 0.000 1.049 128 V CA 0.371 62.747 62.300 0.127 0.000 0.932 128 V CB 1.449 33.337 31.823 0.107 0.000 1.011 128 V HN 0.265 nan 8.190 nan 0.000 0.475 129 D N 2.769 123.283 120.400 0.191 0.000 2.454 129 D HA 0.108 4.760 4.640 0.019 0.000 0.219 129 D C 0.444 176.765 176.300 0.035 0.000 1.081 129 D CA 0.448 54.538 54.000 0.150 0.000 0.867 129 D CB 1.101 41.974 40.800 0.121 0.000 1.054 129 D HN 0.356 nan 8.370 nan 0.000 0.500 130 V N 2.634 122.591 119.914 0.071 0.000 2.406 130 V HA 0.347 4.479 4.120 0.019 0.000 0.272 130 V C 0.228 176.341 176.094 0.032 0.000 1.043 130 V CA 0.179 62.489 62.300 0.016 0.000 0.915 130 V CB 1.038 32.860 31.823 -0.001 0.000 0.988 130 V HN -0.024 nan 8.190 nan 0.000 0.466 131 M N 3.787 123.374 119.600 -0.023 0.000 2.631 131 M HA 0.547 5.038 4.480 0.019 0.000 0.288 131 M C -0.212 176.063 176.300 -0.042 0.000 1.260 131 M CA -0.623 54.655 55.300 -0.037 0.000 0.842 131 M CB 2.748 35.279 32.600 -0.114 0.000 1.743 131 M HN 0.617 nan 8.290 nan 0.000 0.461 132 T N -0.834 113.674 114.554 -0.077 0.000 2.944 132 T HA 0.888 5.250 4.350 0.019 0.000 0.284 132 T C -0.712 174.023 174.700 0.059 0.000 1.010 132 T CA -0.599 61.479 62.100 -0.037 0.000 1.025 132 T CB 1.331 70.113 68.868 -0.143 0.000 1.079 132 T HN 0.641 nan 8.240 nan 0.000 0.516 133 F N -0.808 119.054 119.950 -0.146 0.000 2.685 133 F HA 0.719 5.257 4.527 0.019 0.000 0.315 133 F C -0.911 174.845 175.800 -0.073 0.000 1.126 133 F CA -1.077 56.853 58.000 -0.116 0.000 0.950 133 F CB 1.510 40.444 39.000 -0.109 0.000 1.360 133 F HN 0.613 nan 8.300 nan 0.000 0.469 134 D N -0.649 119.689 120.400 -0.103 0.000 2.615 134 D HA 0.252 4.903 4.640 0.019 0.000 0.274 134 D C -0.434 175.870 176.300 0.007 0.000 1.512 134 D CA 0.025 53.914 54.000 -0.186 0.000 0.803 134 D CB -0.012 40.747 40.800 -0.068 0.000 1.182 134 D HN 0.991 nan 8.370 nan 0.000 0.473 135 C N -2.507 116.893 119.300 0.166 0.000 3.336 135 C HA 0.720 5.192 4.460 0.019 0.000 0.339 135 C C 1.514 176.630 174.990 0.211 0.000 1.468 135 C CA -0.263 58.855 59.018 0.167 0.000 1.287 135 C CB 1.178 28.989 27.740 0.118 0.000 1.682 135 C HN -0.054 nan 8.230 nan 0.000 0.451 136 V N 0.998 120.998 119.914 0.144 0.000 2.788 136 V HA 0.003 4.135 4.120 0.019 0.000 0.251 136 V C 1.751 177.873 176.094 0.047 0.000 1.068 136 V CA 2.708 65.055 62.300 0.078 0.000 1.090 136 V CB -0.776 31.074 31.823 0.045 0.000 0.710 136 V HN 0.957 nan 8.190 nan 0.000 0.467 137 D N 0.211 120.650 120.400 0.066 0.000 2.144 137 D HA -0.218 4.434 4.640 0.019 0.000 0.199 137 D C 1.999 178.316 176.300 0.028 0.000 0.984 137 D CA 1.403 55.429 54.000 0.043 0.000 0.834 137 D CB -0.192 40.638 40.800 0.049 0.000 0.955 137 D HN 0.561 nan 8.370 nan 0.000 0.465 138 E N 0.537 120.764 120.200 0.045 0.000 2.110 138 E HA -0.109 4.252 4.350 0.019 0.000 0.193 138 E C 1.835 178.407 176.600 -0.047 0.000 0.988 138 E CA 0.689 57.103 56.400 0.023 0.000 0.804 138 E CB -0.187 29.562 29.700 0.081 0.000 0.745 138 E HN 0.299 nan 8.360 nan 0.000 0.458 139 L N 0.401 121.563 121.223 -0.101 0.000 2.131 139 L HA -0.154 4.198 4.340 0.019 0.000 0.210 139 L C 2.260 179.060 176.870 -0.116 0.000 1.092 139 L CA 1.347 56.064 54.840 -0.205 0.000 0.759 139 L CB -0.512 41.372 42.059 -0.292 0.000 0.903 139 L HN 0.217 nan 8.230 nan 0.000 0.435 140 E N 0.566 120.730 120.200 -0.061 0.000 2.058 140 E HA -0.239 4.122 4.350 0.019 0.000 0.194 140 E C 2.136 178.722 176.600 -0.023 0.000 0.997 140 E CA 1.242 57.621 56.400 -0.033 0.000 0.801 140 E CB -0.077 29.616 29.700 -0.011 0.000 0.746 140 E HN 0.501 nan 8.360 nan 0.000 0.450 141 K N 0.674 121.064 120.400 -0.017 0.000 2.057 141 K HA -0.092 4.240 4.320 0.019 0.000 0.206 141 K C 2.299 178.898 176.600 -0.003 0.000 1.050 141 K CA 1.094 57.380 56.287 -0.002 0.000 0.935 141 K CB -0.209 32.295 32.500 0.007 0.000 0.715 141 K HN -0.039 nan 8.250 nan 0.000 0.439 142 V N 1.861 121.754 119.914 -0.034 0.000 2.282 142 V HA -0.301 3.831 4.120 0.019 0.000 0.249 142 V C 2.408 178.490 176.094 -0.020 0.000 1.057 142 V CA 2.175 64.452 62.300 -0.038 0.000 1.032 142 V CB -0.779 30.969 31.823 -0.125 0.000 0.645 142 V HN 0.399 nan 8.190 nan 0.000 0.447 143 A N -0.704 122.091 122.820 -0.043 0.000 2.070 143 A HA -0.185 4.147 4.320 0.019 0.000 0.220 143 A C 2.113 179.698 177.584 0.003 0.000 1.159 143 A CA 1.676 53.699 52.037 -0.024 0.000 0.656 143 A CB -0.332 18.646 19.000 -0.037 0.000 0.800 143 A HN 0.464 nan 8.150 nan 0.000 0.453 144 K N -1.026 119.380 120.400 0.010 0.000 2.314 144 K HA 0.108 4.440 4.320 0.019 0.000 0.198 144 K C 1.352 177.973 176.600 0.035 0.000 1.045 144 K CA 1.530 57.829 56.287 0.019 0.000 0.988 144 K CB -0.194 32.317 32.500 0.018 0.000 0.783 144 K HN 0.433 nan 8.250 nan 0.000 0.484 145 T N -1.804 112.782 114.554 0.054 0.000 2.955 145 T HA 0.104 4.466 4.350 0.019 0.000 0.251 145 T C -0.196 174.578 174.700 0.124 0.000 1.002 145 T CA -0.051 62.093 62.100 0.074 0.000 0.970 145 T CB 0.258 69.175 68.868 0.083 0.000 1.091 145 T HN 0.287 nan 8.240 nan 0.000 0.495 146 H N 1.259 120.333 119.070 0.007 0.000 2.803 146 H HA 0.193 4.760 4.556 0.019 0.000 0.219 146 H C -2.308 173.015 175.328 -0.007 0.000 1.379 146 H CA -1.520 54.533 56.048 0.009 0.000 1.415 146 H CB 1.492 31.269 29.762 0.025 0.000 1.943 146 H HN -0.052 nan 8.280 nan 0.000 0.569 147 P HA -0.116 nan 4.420 nan 0.000 0.223 147 P C 0.829 178.146 177.300 0.028 0.000 1.151 147 P CA 0.666 63.794 63.100 0.048 0.000 0.787 147 P CB 0.402 32.126 31.700 0.039 0.000 0.788 148 K N -0.228 120.219 120.400 0.077 0.000 2.417 148 K HA 0.282 4.614 4.320 0.019 0.000 0.196 148 K C 1.002 177.577 176.600 -0.043 0.000 1.023 148 K CA -0.420 55.892 56.287 0.041 0.000 1.122 148 K CB -0.273 32.278 32.500 0.084 0.000 0.850 148 K HN 0.059 nan 8.250 nan 0.000 0.521 149 A N 1.600 124.275 122.820 -0.242 0.000 2.520 149 A HA 0.046 4.378 4.320 0.019 0.000 0.235 149 A C -0.184 177.286 177.584 -0.191 0.000 1.065 149 A CA 0.166 51.943 52.037 -0.433 0.000 0.764 149 A CB 0.063 18.679 19.000 -0.641 0.000 1.002 149 A HN 0.092 nan 8.150 nan 0.000 0.502 150 K N 1.748 122.070 120.400 -0.130 0.000 2.262 150 K HA 0.388 4.720 4.320 0.019 0.000 0.282 150 K C -0.574 175.974 176.600 -0.087 0.000 1.066 150 K CA 0.238 56.484 56.287 -0.068 0.000 0.901 150 K CB 0.824 33.316 32.500 -0.012 0.000 1.089 150 K HN 0.573 nan 8.250 nan 0.000 0.476 151 M N 3.121 122.669 119.600 -0.085 0.000 2.227 151 M HA 0.340 4.832 4.480 0.019 0.000 0.335 151 M C -0.830 175.537 176.300 0.112 0.000 1.053 151 M CA -0.978 54.308 55.300 -0.024 0.000 0.973 151 M CB 1.590 34.064 32.600 -0.210 0.000 1.623 151 M HN 0.161 nan 8.290 nan 0.000 0.434 152 V N 4.810 124.806 119.914 0.136 0.000 2.417 152 V HA 0.400 4.531 4.120 0.019 0.000 0.291 152 V C -0.476 175.543 176.094 -0.124 0.000 1.024 152 V CA -0.937 61.371 62.300 0.014 0.000 0.861 152 V CB 1.906 33.688 31.823 -0.068 0.000 0.985 152 V HN 0.702 nan 8.190 nan 0.000 0.436 153 L N 6.171 127.232 121.223 -0.270 0.000 2.281 153 L HA 0.514 4.865 4.340 0.019 0.000 0.285 153 L C 0.161 176.793 176.870 -0.397 0.000 1.074 153 L CA 0.000 54.382 54.840 -0.763 0.000 0.817 153 L CB 0.799 42.522 42.059 -0.561 0.000 1.168 153 L HN 0.718 nan 8.230 nan 0.000 0.434 154 R N 6.265 126.527 120.500 -0.397 0.000 2.297 154 R HA 0.598 4.950 4.340 0.019 0.000 0.308 154 R C -0.534 175.695 176.300 -0.117 0.000 1.029 154 R CA -0.537 55.455 56.100 -0.181 0.000 0.929 154 R CB 0.585 30.789 30.300 -0.160 0.000 1.046 154 R HN 0.849 nan 8.270 nan 0.000 0.461 155 I N 0.962 121.525 120.570 -0.013 0.000 2.607 155 I HA 0.492 4.673 4.170 0.019 0.000 0.305 155 I C -0.004 176.131 176.117 0.029 0.000 0.995 155 I CA -0.953 60.345 61.300 -0.003 0.000 1.148 155 I CB 2.122 40.126 38.000 0.007 0.000 1.323 155 I HN 0.679 nan 8.210 nan 0.000 0.461 156 S N 3.257 118.958 115.700 0.001 0.000 2.614 156 S HA 0.572 5.053 4.470 0.019 0.000 0.265 156 S C 0.079 174.659 174.600 -0.032 0.000 1.303 156 S CA -0.357 57.846 58.200 0.004 0.000 1.000 156 S CB 1.464 64.659 63.200 -0.008 0.000 0.935 156 S HN 0.836 nan 8.310 nan 0.000 0.551 167 S N -0.608 115.119 115.700 0.046 0.000 2.580 167 S HA 0.406 4.888 4.470 0.019 0.000 0.281 167 S C 0.135 174.721 174.600 -0.023 0.000 1.129 167 S CA 0.081 58.285 58.200 0.007 0.000 0.862 167 S CB 1.846 65.048 63.200 0.004 0.000 1.090 167 S HN 0.785 nan 8.310 nan 0.000 0.451 168 V N 2.107 121.992 119.914 -0.049 0.000 2.568 168 V HA -0.140 3.991 4.120 0.019 0.000 0.253 168 V C 2.208 178.227 176.094 -0.125 0.000 1.072 168 V CA 2.515 64.772 62.300 -0.071 0.000 1.084 168 V CB -0.712 31.072 31.823 -0.065 0.000 0.676 168 V HN 0.971 nan 8.190 nan 0.000 0.469 169 K N -1.060 119.218 120.400 -0.204 0.000 2.031 169 K HA 0.020 4.351 4.320 0.019 0.000 0.205 169 K C 0.044 176.338 176.600 -0.510 0.000 1.049 169 K CA 1.067 57.077 56.287 -0.461 0.000 0.939 169 K CB 0.020 32.115 32.500 -0.675 0.000 0.717 169 K HN 0.521 nan 8.250 nan 0.000 0.438 170 F N -0.732 119.202 119.950 -0.026 0.000 2.576 170 F HA 0.490 5.028 4.527 0.019 0.000 0.313 170 F C -0.145 175.635 175.800 -0.033 0.000 1.078 170 F CA -0.560 57.419 58.000 -0.034 0.000 0.921 170 F CB 2.770 41.744 39.000 -0.045 0.000 1.232 170 F HN 0.145 nan 8.300 nan 0.000 0.459 171 G N 1.260 110.155 108.800 0.158 0.000 3.101 171 G HA2 0.423 4.395 3.960 0.019 0.000 0.672 171 G HA3 0.423 4.395 3.960 0.019 0.000 0.672 171 G C -1.472 173.437 174.900 0.014 0.000 1.331 171 G CA -0.726 44.410 45.100 0.060 0.000 0.925 171 G HN 0.998 nan 8.290 nan 0.000 0.596 172 A N 3.000 125.802 122.820 -0.029 0.000 2.401 172 A HA 0.714 5.046 4.320 0.019 0.000 0.259 172 A C 0.717 178.285 177.584 -0.026 0.000 1.103 172 A CA -0.312 51.709 52.037 -0.027 0.000 0.789 172 A CB 0.496 19.465 19.000 -0.053 0.000 1.035 172 A HN 0.628 nan 8.150 nan 0.000 0.491 173 K N 1.676 122.063 120.400 -0.021 0.000 2.448 173 K HA 0.028 4.359 4.320 0.019 0.000 0.278 173 K C 1.559 178.130 176.600 -0.050 0.000 1.009 173 K CA 0.366 56.630 56.287 -0.038 0.000 0.995 173 K CB 1.116 33.593 32.500 -0.039 0.000 0.917 173 K HN 0.760 nan 8.250 nan 0.000 0.481 174 V N 2.184 122.049 119.914 -0.082 0.000 2.469 174 V HA -0.266 3.866 4.120 0.019 0.000 0.251 174 V C 1.218 177.235 176.094 -0.127 0.000 1.064 174 V CA 1.795 64.025 62.300 -0.116 0.000 1.066 174 V CB -0.272 31.439 31.823 -0.187 0.000 0.667 174 V HN 0.718 nan 8.190 nan 0.000 0.461 175 E N 0.896 121.028 120.200 -0.113 0.000 2.267 175 E HA -0.153 4.208 4.350 0.019 0.000 0.197 175 E C 1.629 178.221 176.600 -0.014 0.000 0.998 175 E CA 1.563 57.917 56.400 -0.076 0.000 0.830 175 E CB -0.361 29.298 29.700 -0.067 0.000 0.751 175 E HN 0.752 nan 8.360 nan 0.000 0.491 176 D N -1.197 119.210 120.400 0.011 0.000 2.354 176 D HA 0.028 4.679 4.640 0.019 0.000 0.209 176 D C 1.158 177.538 176.300 0.133 0.000 1.015 176 D CA 0.150 54.202 54.000 0.086 0.000 0.867 176 D CB -0.230 40.622 40.800 0.087 0.000 0.933 176 D HN 0.208 nan 8.370 nan 0.000 0.520 177 C N 0.696 120.035 119.300 0.066 0.000 2.425 177 C HA -0.056 4.415 4.460 0.019 0.000 0.277 177 C C 2.632 177.684 174.990 0.103 0.000 1.280 177 C CA 0.270 59.327 59.018 0.065 0.000 1.744 177 C CB -0.674 27.083 27.740 0.028 0.000 1.989 177 C HN 0.352 nan 8.230 nan 0.000 0.491 178 R N 0.300 120.875 120.500 0.126 0.000 2.094 178 R HA -0.206 4.146 4.340 0.019 0.000 0.239 178 R C 2.126 178.521 176.300 0.158 0.000 1.137 178 R CA 2.152 58.343 56.100 0.151 0.000 0.943 178 R CB -0.632 29.761 30.300 0.156 0.000 0.850 178 R HN 0.502 nan 8.270 nan 0.000 0.433 179 F N 1.036 121.023 119.950 0.061 0.000 2.134 179 F HA -0.113 4.425 4.527 0.019 0.000 0.299 179 F C 1.836 177.680 175.800 0.072 0.000 1.097 179 F CA 1.440 59.476 58.000 0.059 0.000 1.264 179 F CB -0.282 38.742 39.000 0.040 0.000 1.001 179 F HN 0.013 nan 8.300 nan 0.000 0.479 180 I N 0.267 120.797 120.570 -0.067 0.000 2.151 180 I HA -0.368 3.814 4.170 0.019 0.000 0.243 180 I C 2.371 178.440 176.117 -0.080 0.000 1.080 180 I CA 1.702 62.949 61.300 -0.089 0.000 1.339 180 I CB -0.651 37.403 38.000 0.091 0.000 1.039 180 I HN 0.188 nan 8.210 nan 0.000 0.409 181 L N 0.032 121.257 121.223 0.003 0.000 2.141 181 L HA -0.181 4.170 4.340 0.019 0.000 0.209 181 L C 2.451 179.399 176.870 0.129 0.000 1.094 181 L CA 1.251 56.126 54.840 0.059 0.000 0.763 181 L CB -0.627 41.508 42.059 0.127 0.000 0.908 181 L HN 0.257 nan 8.230 nan 0.000 0.437 182 E N -0.336 119.878 120.200 0.023 0.000 2.077 182 E HA -0.233 4.129 4.350 0.019 0.000 0.193 182 E C 2.287 178.846 176.600 -0.069 0.000 0.989 182 E CA 0.921 57.320 56.400 -0.002 0.000 0.800 182 E CB -0.030 29.646 29.700 -0.039 0.000 0.746 182 E HN 0.456 nan 8.360 nan 0.000 0.452 183 Q N 0.180 119.842 119.800 -0.230 0.000 2.079 183 Q HA -0.104 4.248 4.340 0.019 0.000 0.200 183 Q C 2.262 178.208 176.000 -0.091 0.000 0.974 183 Q CA 1.345 57.021 55.803 -0.212 0.000 0.840 183 Q CB -0.454 28.076 28.738 -0.347 0.000 0.898 183 Q HN 0.268 nan 8.270 nan 0.000 0.430 184 A N 1.385 124.169 122.820 -0.059 0.000 1.908 184 A HA -0.242 4.090 4.320 0.019 0.000 0.218 184 A C 2.159 179.829 177.584 0.142 0.000 1.181 184 A CA 2.050 54.067 52.037 -0.034 0.000 0.627 184 A CB -0.390 18.530 19.000 -0.133 0.000 0.818 184 A HN 0.183 nan 8.150 nan 0.000 0.445 185 K N 0.491 121.065 120.400 0.290 0.000 2.032 185 K HA -0.146 4.186 4.320 0.019 0.000 0.209 185 K C 1.829 178.451 176.600 0.036 0.000 1.048 185 K CA 2.113 58.498 56.287 0.163 0.000 0.927 185 K CB -0.370 32.151 32.500 0.036 0.000 0.712 185 K HN 0.555 nan 8.250 nan 0.000 0.441 186 K N -0.057 120.347 120.400 0.007 0.000 2.211 186 K HA -0.101 4.231 4.320 0.019 0.000 0.204 186 K C 1.735 178.329 176.600 -0.011 0.000 1.047 186 K CA 1.280 57.560 56.287 -0.010 0.000 0.935 186 K CB -0.146 32.342 32.500 -0.020 0.000 0.728 186 K HN 0.157 nan 8.250 nan 0.000 0.452 187 L N 0.593 121.807 121.223 -0.015 0.000 2.591 187 L HA 0.057 4.409 4.340 0.019 0.000 0.228 187 L C 0.057 176.917 176.870 -0.018 0.000 1.133 187 L CA -0.217 54.606 54.840 -0.028 0.000 0.880 187 L CB -0.443 41.580 42.059 -0.059 0.000 1.033 187 L HN 0.263 nan 8.230 nan 0.000 0.450 188 N N 0.615 119.320 118.700 0.008 0.000 2.754 188 N HA -0.189 4.563 4.740 0.019 0.000 0.248 188 N C -0.447 175.081 175.510 0.029 0.000 1.093 188 N CA 0.294 53.356 53.050 0.020 0.000 0.699 188 N CB -0.765 37.724 38.487 0.003 0.000 1.016 188 N HN 0.063 nan 8.380 nan 0.000 0.552 189 I N 0.506 121.102 120.570 0.043 0.000 2.371 189 I HA 0.095 4.277 4.170 0.019 0.000 0.290 189 I C 0.766 176.921 176.117 0.064 0.000 1.028 189 I CA -0.260 61.023 61.300 -0.029 0.000 1.345 189 I CB 1.017 38.902 38.000 -0.192 0.000 1.407 189 I HN 0.165 nan 8.210 nan 0.000 0.501 190 D N 6.895 127.304 120.400 0.016 0.000 2.489 190 D HA 0.064 4.716 4.640 0.019 0.000 0.237 190 D C -0.223 176.063 176.300 -0.024 0.000 1.212 190 D CA -0.031 54.006 54.000 0.062 0.000 1.058 190 D CB 0.072 40.891 40.800 0.032 0.000 1.098 190 D HN 0.113 nan 8.370 nan 0.000 0.509 191 V N 3.197 123.041 119.914 -0.117 0.000 2.521 191 V HA 0.126 4.258 4.120 0.019 0.000 0.286 191 V C 1.607 177.626 176.094 -0.125 0.000 1.034 191 V CA 0.461 62.605 62.300 -0.260 0.000 1.045 191 V CB 1.043 32.408 31.823 -0.762 0.000 0.974 191 V HN 0.636 nan 8.190 nan 0.000 0.480 192 T N 0.447 114.934 114.554 -0.112 0.000 3.091 192 T HA 0.597 4.959 4.350 0.019 0.000 0.277 192 T C 0.480 175.021 174.700 -0.264 0.000 0.996 192 T CA 0.271 62.285 62.100 -0.143 0.000 0.897 192 T CB 0.538 69.306 68.868 -0.165 0.000 1.109 192 T HN 1.144 nan 8.240 nan 0.000 0.534 193 G N 0.261 108.935 108.800 -0.210 0.000 2.321 193 G HA2 0.482 4.454 3.960 0.019 0.000 0.296 193 G HA3 0.482 4.454 3.960 0.019 0.000 0.296 193 G C -2.269 172.613 174.900 -0.029 0.000 1.287 193 G CA -0.338 44.675 45.100 -0.145 0.000 0.846 193 G HN 0.352 nan 8.290 nan 0.000 0.508 194 V N 0.358 120.353 119.914 0.136 0.000 2.925 194 V HA 0.863 4.995 4.120 0.019 0.000 0.311 194 V C 0.018 176.150 176.094 0.064 0.000 1.104 194 V CA -0.050 62.325 62.300 0.126 0.000 0.954 194 V CB 1.819 33.834 31.823 0.320 0.000 1.022 194 V HN 1.666 nan 8.190 nan 0.000 0.427 195 S N 2.861 118.567 115.700 0.010 0.000 2.627 195 S HA 0.980 5.462 4.470 0.019 0.000 0.283 195 S C -1.105 173.527 174.600 0.053 0.000 1.127 195 S CA -0.671 57.486 58.200 -0.071 0.000 0.863 195 S CB 2.489 65.609 63.200 -0.132 0.000 1.121 195 S HN 1.210 nan 8.310 nan 0.000 0.479 196 F N -1.556 118.388 119.950 -0.011 0.000 2.711 196 F HA 0.677 5.215 4.527 0.019 0.000 0.313 196 F C -1.001 174.826 175.800 0.046 0.000 1.141 196 F CA -0.935 57.058 58.000 -0.012 0.000 0.941 196 F CB 1.283 40.252 39.000 -0.052 0.000 1.349 196 F HN 0.886 nan 8.300 nan 0.000 0.464 197 H N 1.273 120.433 119.070 0.150 0.000 3.013 197 H HA 0.416 4.984 4.556 0.020 0.000 0.326 197 H C -0.340 175.008 175.328 0.035 0.000 0.973 197 H CA -0.446 55.628 56.048 0.043 0.000 1.369 197 H CB 2.523 32.288 29.762 0.005 0.000 1.598 197 H HN 0.667 nan 8.280 nan 0.000 0.518 198 V N 4.000 123.720 119.914 -0.325 0.000 2.515 198 V HA 0.001 4.132 4.120 0.019 0.000 0.250 198 V C 1.335 177.225 176.094 -0.341 0.000 1.058 198 V CA 1.594 63.645 62.300 -0.414 0.000 1.064 198 V CB -0.716 30.612 31.823 -0.825 0.000 0.675 198 V HN 1.062 nan 8.190 nan 0.000 0.461 199 G N -0.589 107.883 108.800 -0.547 0.000 2.587 199 G HA2 -0.099 3.873 3.960 0.019 0.000 0.686 199 G HA3 -0.099 3.873 3.960 0.019 0.000 0.686 199 G C -0.165 174.674 174.900 -0.102 0.000 1.236 199 G CA -0.289 44.725 45.100 -0.143 0.000 0.820 199 G HN 0.259 nan 8.290 nan 0.000 0.645 200 S N 0.273 116.003 115.700 0.051 0.000 2.699 200 S HA 0.537 5.019 4.470 0.019 0.000 0.251 200 S C 1.050 175.701 174.600 0.084 0.000 1.179 200 S CA 0.568 58.816 58.200 0.079 0.000 1.200 200 S CB 0.495 63.783 63.200 0.146 0.000 0.848 200 S HN 2.159 nan 8.310 nan 0.000 0.472 201 G N 0.450 109.282 108.800 0.054 0.000 4.340 201 G HA2 0.132 4.103 3.960 0.019 0.000 0.232 201 G HA3 0.132 4.103 3.960 0.019 0.000 0.232 201 G C -0.252 174.671 174.900 0.039 0.000 3.572 201 G CA -0.631 44.507 45.100 0.064 0.000 0.648 201 G HN 0.291 nan 8.290 nan 0.000 0.221 202 S N -0.342 115.377 115.700 0.033 0.000 2.608 202 S HA 0.536 5.018 4.470 0.019 0.000 0.261 202 S C 1.702 176.328 174.600 0.043 0.000 1.314 202 S CA 0.507 58.722 58.200 0.024 0.000 0.992 202 S CB 1.338 64.551 63.200 0.022 0.000 0.935 202 S HN 0.846 nan 8.310 nan 0.000 0.564 203 T N -2.488 112.086 114.554 0.033 0.000 2.975 203 T HA 0.210 4.572 4.350 0.019 0.000 0.257 203 T C -0.113 174.611 174.700 0.040 0.000 1.003 203 T CA -0.151 61.972 62.100 0.039 0.000 0.932 203 T CB 0.123 69.007 68.868 0.027 0.000 1.087 203 T HN 0.424 nan 8.240 nan 0.000 0.512 204 D N 0.864 121.286 120.400 0.036 0.000 2.308 204 D HA 0.598 5.249 4.640 0.019 0.000 0.242 204 D C 0.797 177.142 176.300 0.075 0.000 1.059 204 D CA -0.286 53.740 54.000 0.043 0.000 0.830 204 D CB 2.123 42.936 40.800 0.023 0.000 1.161 204 D HN 0.200 nan 8.370 nan 0.000 0.494 205 A N 2.589 125.464 122.820 0.093 0.000 2.209 205 A HA -0.114 4.217 4.320 0.019 0.000 0.212 205 A C 2.004 179.693 177.584 0.175 0.000 1.158 205 A CA 1.270 53.406 52.037 0.165 0.000 0.742 205 A CB -0.240 18.808 19.000 0.080 0.000 0.790 205 A HN 0.549 nan 8.150 nan 0.000 0.472 206 S N -0.270 115.483 115.700 0.088 0.000 2.419 206 S HA -0.156 4.325 4.470 0.019 0.000 0.233 206 S C 1.779 176.394 174.600 0.026 0.000 1.016 206 S CA 1.939 60.173 58.200 0.057 0.000 0.974 206 S CB -1.047 62.169 63.200 0.025 0.000 0.786 206 S HN 0.509 nan 8.310 nan 0.000 0.492 207 T N 1.542 116.088 114.554 -0.013 0.000 2.737 207 T HA -0.092 4.270 4.350 0.019 0.000 0.269 207 T C 1.183 175.770 174.700 -0.189 0.000 1.040 207 T CA 1.784 63.807 62.100 -0.128 0.000 1.142 207 T CB -0.679 68.067 68.868 -0.204 0.000 0.861 207 T HN 0.512 nan 8.240 nan 0.000 0.456 208 F N 1.544 121.447 119.950 -0.078 0.000 2.171 208 F HA 0.047 4.586 4.527 0.020 0.000 0.300 208 F C 2.660 178.405 175.800 -0.092 0.000 1.090 208 F CA 0.773 58.735 58.000 -0.063 0.000 1.293 208 F CB -0.655 38.367 39.000 0.035 0.000 1.013 208 F HN 0.144 nan 8.300 nan 0.000 0.486 209 A N -0.542 122.353 122.820 0.125 0.000 1.898 209 A HA -0.243 4.089 4.320 0.019 0.000 0.216 209 A C 2.162 179.730 177.584 -0.027 0.000 1.181 209 A CA 1.637 53.716 52.037 0.070 0.000 0.620 209 A CB -0.880 18.167 19.000 0.079 0.000 0.819 209 A HN 0.456 nan 8.150 nan 0.000 0.442 210 Q N -0.403 119.350 119.800 -0.079 0.000 2.084 210 Q HA -0.142 4.210 4.340 0.019 0.000 0.202 210 Q C 2.170 178.025 176.000 -0.242 0.000 0.978 210 Q CA 1.691 57.414 55.803 -0.135 0.000 0.844 210 Q CB -0.357 28.307 28.738 -0.124 0.000 0.898 210 Q HN 0.586 nan 8.270 nan 0.000 0.426 211 A N 0.831 123.409 122.820 -0.404 0.000 1.877 211 A HA -0.169 4.163 4.320 0.019 0.000 0.216 211 A C 2.007 179.210 177.584 -0.636 0.000 1.186 211 A CA 1.418 52.989 52.037 -0.776 0.000 0.620 211 A CB -0.696 17.372 19.000 -1.554 0.000 0.822 211 A HN 0.497 nan 8.150 nan 0.000 0.443 212 I N -0.494 119.858 120.570 -0.364 0.000 2.226 212 I HA -0.225 3.957 4.170 0.019 0.000 0.245 212 I C 2.874 178.950 176.117 -0.070 0.000 1.100 212 I CA 1.574 62.851 61.300 -0.039 0.000 1.374 212 I CB -0.204 37.868 38.000 0.119 0.000 1.057 212 I HN 0.464 nan 8.210 nan 0.000 0.413 213 S N 0.565 116.094 115.700 -0.285 0.000 2.357 213 S HA -0.201 4.281 4.470 0.019 0.000 0.221 213 S C 1.760 176.262 174.600 -0.163 0.000 1.031 213 S CA 1.539 59.433 58.200 -0.509 0.000 0.982 213 S CB -0.261 62.693 63.200 -0.411 0.000 0.853 213 S HN 0.334 nan 8.310 nan 0.000 0.458 214 D N 1.205 121.544 120.400 -0.102 0.000 2.133 214 D HA -0.064 4.587 4.640 0.019 0.000 0.195 214 D C 2.234 178.588 176.300 0.090 0.000 0.997 214 D CA 1.398 55.384 54.000 -0.023 0.000 0.840 214 D CB -0.688 40.043 40.800 -0.115 0.000 0.947 214 D HN 0.401 nan 8.370 nan 0.000 0.452 215 S N 0.014 115.776 115.700 0.104 0.000 2.370 215 S HA -0.199 4.283 4.470 0.019 0.000 0.226 215 S C 1.886 176.748 174.600 0.437 0.000 1.033 215 S CA 1.249 59.620 58.200 0.285 0.000 1.011 215 S CB -0.012 63.367 63.200 0.297 0.000 0.852 215 S HN 0.173 nan 8.310 nan 0.000 0.457 216 R N 0.896 121.590 120.500 0.323 0.000 2.081 216 R HA 0.013 4.364 4.340 0.019 0.000 0.235 216 R C 1.871 178.265 176.300 0.156 0.000 1.131 216 R CA 1.459 57.585 56.100 0.043 0.000 0.960 216 R CB -0.882 29.264 30.300 -0.256 0.000 0.856 216 R HN 0.428 nan 8.270 nan 0.000 0.436 217 F N -0.300 119.676 119.950 0.043 0.000 2.120 217 F HA -0.222 4.317 4.527 0.020 0.000 0.300 217 F C 1.847 177.715 175.800 0.113 0.000 1.095 217 F CA 1.531 59.567 58.000 0.061 0.000 1.249 217 F CB 0.043 39.060 39.000 0.028 0.000 0.995 217 F HN -0.100 nan 8.300 nan 0.000 0.480 218 V N -0.894 119.290 119.914 0.450 0.000 2.591 218 V HA -0.243 3.889 4.120 0.019 0.000 0.249 218 V C 1.931 178.222 176.094 0.328 0.000 1.053 218 V CA 1.296 63.793 62.300 0.329 0.000 1.068 218 V CB -0.693 31.260 31.823 0.215 0.000 0.689 218 V HN 0.261 nan 8.190 nan 0.000 0.462 219 F N 1.305 121.372 119.950 0.195 0.000 2.134 219 F HA -0.182 4.356 4.527 0.019 0.000 0.299 219 F C 2.238 178.111 175.800 0.122 0.000 1.097 219 F CA 1.931 60.035 58.000 0.174 0.000 1.264 219 F CB -0.317 38.806 39.000 0.204 0.000 1.001 219 F HN 0.239 nan 8.300 nan 0.000 0.479 220 D N -0.458 120.110 120.400 0.279 0.000 2.144 220 D HA -0.189 4.462 4.640 0.019 0.000 0.199 220 D C 2.373 178.745 176.300 0.120 0.000 0.984 220 D CA 1.267 55.347 54.000 0.133 0.000 0.834 220 D CB -0.410 40.391 40.800 0.003 0.000 0.955 220 D HN 0.282 nan 8.370 nan 0.000 0.465 221 M N 0.332 120.034 119.600 0.170 0.000 2.108 221 M HA -0.088 4.404 4.480 0.019 0.000 0.261 221 M C 2.292 178.698 176.300 0.176 0.000 1.066 221 M CA 1.782 57.187 55.300 0.176 0.000 1.107 221 M CB -0.443 32.293 32.600 0.227 0.000 1.356 221 M HN 0.049 nan 8.290 nan 0.000 0.406 222 G N -0.571 108.333 108.800 0.173 0.000 2.421 222 G HA2 -0.202 3.769 3.960 0.019 0.000 0.216 222 G HA3 -0.202 3.769 3.960 0.019 0.000 0.216 222 G C 1.460 176.492 174.900 0.221 0.000 1.171 222 G CA 1.532 46.771 45.100 0.232 0.000 0.775 222 G HN 0.369 nan 8.290 nan 0.000 0.543 223 T N 0.407 115.030 114.554 0.116 0.000 2.684 223 T HA -0.126 4.235 4.350 0.019 0.000 0.267 223 T C 2.112 176.846 174.700 0.056 0.000 1.036 223 T CA 1.538 63.688 62.100 0.083 0.000 1.148 223 T CB -0.270 68.647 68.868 0.082 0.000 0.863 223 T HN 0.546 nan 8.240 nan 0.000 0.436 224 E N 0.699 120.935 120.200 0.060 0.000 2.114 224 E HA -0.169 4.193 4.350 0.019 0.000 0.199 224 E C 1.754 178.361 176.600 0.011 0.000 1.008 224 E CA 1.078 57.500 56.400 0.036 0.000 0.810 224 E CB -0.240 29.490 29.700 0.049 0.000 0.739 224 E HN 0.466 nan 8.360 nan 0.000 0.456 225 L N -0.631 120.605 121.223 0.021 0.000 2.599 225 L HA 0.127 4.479 4.340 0.019 0.000 0.230 225 L C 1.472 178.184 176.870 -0.263 0.000 1.141 225 L CA 0.478 55.275 54.840 -0.071 0.000 0.877 225 L CB 0.186 42.265 42.059 0.034 0.000 1.009 225 L HN 0.471 nan 8.230 nan 0.000 0.447 226 G N -0.624 108.062 108.800 -0.191 0.000 2.175 226 G HA2 -0.286 3.685 3.960 0.019 0.000 0.244 226 G HA3 -0.286 3.685 3.960 0.019 0.000 0.244 226 G C 0.203 174.942 174.900 -0.269 0.000 0.982 226 G CA -0.483 44.480 45.100 -0.228 0.000 0.641 226 G HN 0.194 nan 8.290 nan 0.000 0.527 227 F N 0.636 120.578 119.950 -0.013 0.000 2.450 227 F HA 0.439 4.978 4.527 0.020 0.000 0.339 227 F C 1.001 176.792 175.800 -0.015 0.000 1.146 227 F CA -0.191 57.798 58.000 -0.019 0.000 1.267 227 F CB 0.627 39.606 39.000 -0.033 0.000 1.178 227 F HN 0.071 nan 8.300 nan 0.000 0.585 228 N N 3.162 121.987 118.700 0.208 0.000 2.767 228 N HA 0.131 4.882 4.740 0.019 0.000 0.238 228 N C -1.139 174.486 175.510 0.192 0.000 1.083 228 N CA -0.365 52.779 53.050 0.158 0.000 0.964 228 N CB 0.095 38.666 38.487 0.140 0.000 1.252 228 N HN 0.329 nan 8.380 nan 0.000 0.512 229 M N 3.890 123.519 119.600 0.048 0.000 2.193 229 M HA 0.107 4.599 4.480 0.019 0.000 0.342 229 M C 0.556 176.868 176.300 0.020 0.000 1.413 229 M CA 0.071 55.228 55.300 -0.239 0.000 1.191 229 M CB -0.109 32.040 32.600 -0.751 0.000 1.633 229 M HN 0.598 nan 8.290 nan 0.000 0.458 230 H N 2.214 121.306 119.070 0.036 0.000 3.367 230 H HA 0.447 5.015 4.556 0.020 0.000 0.257 230 H C -0.620 174.880 175.328 0.285 0.000 1.201 230 H CA -0.147 56.042 56.048 0.235 0.000 1.102 230 H CB 0.514 30.361 29.762 0.143 0.000 1.656 230 H HN 0.500 nan 8.280 nan 0.000 0.662 231 I N 2.243 122.819 120.570 0.009 0.000 2.406 231 I HA 0.236 4.417 4.170 0.019 0.000 0.290 231 I C -1.114 175.122 176.117 0.198 0.000 0.999 231 I CA -1.199 60.120 61.300 0.032 0.000 1.124 231 I CB 2.734 40.636 38.000 -0.165 0.000 1.289 231 I HN 0.006 nan 8.210 nan 0.000 0.441 232 L N 6.703 127.963 121.223 0.062 0.000 2.305 232 L HA 0.535 4.887 4.340 0.019 0.000 0.284 232 L C -0.953 175.836 176.870 -0.134 0.000 1.013 232 L CA 0.009 54.798 54.840 -0.085 0.000 0.819 232 L CB 1.362 43.129 42.059 -0.486 0.000 1.227 232 L HN 0.434 nan 8.230 nan 0.000 0.417 233 D N 5.023 125.329 120.400 -0.158 0.000 2.441 233 D HA 0.214 4.865 4.640 0.019 0.000 0.231 233 D C 0.753 176.806 176.300 -0.412 0.000 1.073 233 D CA -0.354 53.522 54.000 -0.207 0.000 0.850 233 D CB 0.946 41.631 40.800 -0.192 0.000 1.062 233 D HN 0.643 nan 8.370 nan 0.000 0.524 234 I N 1.210 121.549 120.570 -0.384 0.000 3.749 234 I HA 0.382 4.563 4.170 0.019 0.000 0.314 234 I C 1.008 176.884 176.117 -0.402 0.000 1.278 234 I CA -0.188 60.667 61.300 -0.741 0.000 1.158 234 I CB -0.531 37.455 38.000 -0.022 0.000 1.018 234 I HN 0.419 nan 8.210 nan 0.000 0.435 235 G N 1.224 109.920 108.800 -0.174 0.000 2.552 235 G HA2 -0.145 3.827 3.960 0.019 0.000 0.265 235 G HA3 -0.145 3.827 3.960 0.019 0.000 0.265 235 G C 0.057 175.158 174.900 0.335 0.000 1.234 235 G CA -0.246 44.899 45.100 0.075 0.000 0.944 235 G HN 0.850 nan 8.290 nan 0.000 0.568 236 G N -3.251 105.722 108.800 0.288 0.000 3.217 236 G HA2 0.736 4.707 3.960 0.019 0.000 0.213 236 G HA3 0.736 4.707 3.960 0.019 0.000 0.213 236 G C 1.299 176.081 174.900 -0.197 0.000 1.294 236 G CA 1.083 46.369 45.100 0.310 0.000 0.987 236 G HN 2.585 nan 8.290 nan 0.000 0.584 237 G N -1.884 106.905 108.800 -0.017 0.000 2.175 237 G HA2 -0.201 3.771 3.960 0.019 0.000 0.244 237 G HA3 -0.201 3.771 3.960 0.019 0.000 0.244 237 G C 0.262 175.097 174.900 -0.108 0.000 0.982 237 G CA 0.162 45.181 45.100 -0.135 0.000 0.641 237 G HN 0.639 nan 8.290 nan 0.000 0.527 238 F N 2.968 123.127 119.950 0.347 0.000 2.529 238 F HA 0.405 4.944 4.527 0.019 0.000 0.365 238 F C -0.695 175.319 175.800 0.358 0.000 1.102 238 F CA -1.485 56.746 58.000 0.384 0.000 1.271 238 F CB 0.201 39.464 39.000 0.438 0.000 1.120 238 F HN -0.068 nan 8.300 nan 0.000 0.579 239 P HA 0.094 nan 4.420 nan 0.000 0.270 239 P C 0.318 177.779 177.300 0.268 0.000 1.223 239 P CA -0.115 63.169 63.100 0.307 0.000 0.785 239 P CB 0.853 32.710 31.700 0.260 0.000 0.923 240 G N -0.363 108.527 108.800 0.151 0.000 3.228 240 G HA2 0.097 4.068 3.960 0.019 0.000 0.245 240 G HA3 0.097 4.068 3.960 0.019 0.000 0.245 240 G C 0.014 174.906 174.900 -0.014 0.000 1.051 240 G CA -0.051 45.054 45.100 0.007 0.000 0.809 240 G HN 0.616 nan 8.290 nan 0.000 0.531 241 T N -1.477 113.108 114.554 0.053 0.000 2.929 241 T HA 0.349 4.711 4.350 0.019 0.000 0.331 241 T C 1.144 175.878 174.700 0.055 0.000 1.120 241 T CA -0.705 61.425 62.100 0.049 0.000 0.973 241 T CB 1.226 70.140 68.868 0.076 0.000 1.036 241 T HN 0.187 nan 8.240 nan 0.000 0.502 242 R N 1.982 122.499 120.500 0.028 0.000 2.452 242 R HA -0.154 4.197 4.340 0.019 0.000 0.256 242 R C 0.315 176.661 176.300 0.078 0.000 1.221 242 R CA 1.511 57.643 56.100 0.054 0.000 1.076 242 R CB -0.456 29.863 30.300 0.033 0.000 0.849 242 R HN 0.812 nan 8.270 nan 0.000 0.501 243 D N -1.463 118.983 120.400 0.076 0.000 2.940 243 D HA 0.194 4.845 4.640 0.019 0.000 0.366 243 D C -0.404 175.945 176.300 0.082 0.000 1.446 243 D CA -0.349 53.696 54.000 0.075 0.000 0.780 243 D CB 0.024 40.861 40.800 0.063 0.000 1.206 243 D HN 0.085 nan 8.370 nan 0.000 0.454 244 A N 1.433 124.311 122.820 0.097 0.000 2.304 244 A HA 0.531 4.863 4.320 0.019 0.000 0.271 244 A C -1.227 176.414 177.584 0.094 0.000 1.091 244 A CA -0.889 51.209 52.037 0.101 0.000 0.812 244 A CB 0.613 19.686 19.000 0.122 0.000 1.056 244 A HN -0.023 nan 8.150 nan 0.000 0.489 245 P HA -0.086 nan 4.420 nan 0.000 0.214 245 P C 0.398 177.741 177.300 0.072 0.000 1.163 245 P CA 0.636 63.777 63.100 0.069 0.000 0.883 245 P CB -0.075 31.661 31.700 0.060 0.000 0.788 246 L N 0.103 121.376 121.223 0.082 0.000 2.283 246 L HA 0.258 4.609 4.340 0.019 0.000 0.287 246 L C -0.042 176.895 176.870 0.113 0.000 1.073 246 L CA -0.676 54.214 54.840 0.084 0.000 0.822 246 L CB -0.379 41.731 42.059 0.085 0.000 1.186 246 L HN -0.270 nan 8.230 nan 0.000 0.436 247 K N 3.765 124.226 120.400 0.102 0.000 2.237 247 K HA 0.104 4.436 4.320 0.019 0.000 0.270 247 K C 0.704 177.412 176.600 0.181 0.000 1.015 247 K CA -0.027 56.344 56.287 0.140 0.000 0.949 247 K CB 0.455 33.015 32.500 0.101 0.000 0.976 247 K HN 0.527 nan 8.250 nan 0.000 0.472 248 F N 2.176 122.190 119.950 0.107 0.000 2.063 248 F HA -0.283 4.255 4.527 0.019 0.000 0.298 248 F C 1.414 177.219 175.800 0.009 0.000 1.109 248 F CA 1.997 60.063 58.000 0.109 0.000 1.212 248 F CB 0.006 39.121 39.000 0.191 0.000 0.973 248 F HN 0.655 nan 8.300 nan 0.000 0.480 249 E N 0.322 120.467 120.200 -0.091 0.000 2.153 249 E HA -0.203 4.159 4.350 0.019 0.000 0.194 249 E C 2.079 178.544 176.600 -0.224 0.000 0.988 249 E CA 1.625 57.884 56.400 -0.235 0.000 0.811 249 E CB -0.441 29.224 29.700 -0.058 0.000 0.746 249 E HN 0.733 nan 8.360 nan 0.000 0.466 250 E N 0.474 120.600 120.200 -0.124 0.000 2.072 250 E HA -0.122 4.239 4.350 0.019 0.000 0.190 250 E C 2.106 178.616 176.600 -0.150 0.000 0.982 250 E CA 0.901 57.239 56.400 -0.104 0.000 0.803 250 E CB -0.397 29.280 29.700 -0.038 0.000 0.755 250 E HN 0.232 nan 8.360 nan 0.000 0.453 251 I N 2.191 122.661 120.570 -0.166 0.000 2.163 251 I HA -0.293 3.889 4.170 0.019 0.000 0.243 251 I C 2.765 178.657 176.117 -0.375 0.000 1.085 251 I CA 1.262 62.424 61.300 -0.229 0.000 1.347 251 I CB -0.422 37.474 38.000 -0.172 0.000 1.044 251 I HN 0.152 nan 8.210 nan 0.000 0.408 252 A N 0.934 123.431 122.820 -0.537 0.000 1.883 252 A HA -0.186 4.145 4.320 0.019 0.000 0.217 252 A C 2.461 179.823 177.584 -0.370 0.000 1.186 252 A CA 2.136 53.814 52.037 -0.599 0.000 0.624 252 A CB -1.574 16.915 19.000 -0.853 0.000 0.822 252 A HN 0.477 nan 8.150 nan 0.000 0.444 253 G N -0.762 107.868 108.800 -0.283 0.000 2.422 253 G HA2 -0.098 3.874 3.960 0.019 0.000 0.218 253 G HA3 -0.098 3.874 3.960 0.019 0.000 0.218 253 G C 1.501 176.321 174.900 -0.132 0.000 1.146 253 G CA 1.232 46.224 45.100 -0.180 0.000 0.769 253 G HN 0.340 nan 8.290 nan 0.000 0.547 254 V N 1.057 120.895 119.914 -0.126 0.000 2.295 254 V HA -0.158 3.974 4.120 0.019 0.000 0.246 254 V C 2.773 178.836 176.094 -0.052 0.000 1.049 254 V CA 1.548 63.808 62.300 -0.066 0.000 1.024 254 V CB -0.407 31.394 31.823 -0.037 0.000 0.648 254 V HN 0.386 nan 8.190 nan 0.000 0.447 255 I N 0.547 121.042 120.570 -0.125 0.000 2.127 255 I HA -0.316 3.865 4.170 0.019 0.000 0.241 255 I C 2.262 178.345 176.117 -0.057 0.000 1.075 255 I CA 2.299 63.546 61.300 -0.088 0.000 1.334 255 I CB -0.609 37.260 38.000 -0.217 0.000 1.040 255 I HN 0.405 nan 8.210 nan 0.000 0.405 256 N N 0.584 119.217 118.700 -0.110 0.000 2.149 256 N HA -0.195 4.557 4.740 0.019 0.000 0.188 256 N C 1.587 177.078 175.510 -0.032 0.000 1.019 256 N CA 1.164 54.166 53.050 -0.081 0.000 0.857 256 N CB -0.145 38.271 38.487 -0.119 0.000 0.997 256 N HN 0.324 nan 8.380 nan 0.000 0.426 257 N N 0.865 119.547 118.700 -0.029 0.000 2.120 257 N HA -0.070 4.681 4.740 0.019 0.000 0.188 257 N C 1.609 177.137 175.510 0.030 0.000 1.024 257 N CA 1.030 54.074 53.050 -0.009 0.000 0.852 257 N CB -0.385 38.094 38.487 -0.015 0.000 1.003 257 N HN 0.240 nan 8.380 nan 0.000 0.424 258 A N 0.461 123.328 122.820 0.078 0.000 1.930 258 A HA -0.034 4.297 4.320 0.019 0.000 0.217 258 A C 2.089 179.819 177.584 0.244 0.000 1.175 258 A CA 0.838 52.989 52.037 0.191 0.000 0.627 258 A CB -0.383 18.735 19.000 0.198 0.000 0.815 258 A HN 0.103 nan 8.150 nan 0.000 0.443 259 L N -0.306 121.014 121.223 0.162 0.000 2.044 259 L HA -0.059 4.293 4.340 0.019 0.000 0.205 259 L C 2.349 179.302 176.870 0.139 0.000 1.075 259 L CA 1.857 56.806 54.840 0.181 0.000 0.747 259 L CB -1.113 40.996 42.059 0.084 0.000 0.903 259 L HN 0.284 nan 8.230 nan 0.000 0.435 260 E N -0.345 119.890 120.200 0.059 0.000 2.085 260 E HA -0.230 4.132 4.350 0.019 0.000 0.194 260 E C 2.220 178.810 176.600 -0.018 0.000 0.994 260 E CA 1.128 57.539 56.400 0.018 0.000 0.801 260 E CB -0.188 29.509 29.700 -0.006 0.000 0.743 260 E HN 0.349 nan 8.360 nan 0.000 0.453 261 K N -0.604 119.758 120.400 -0.062 0.000 2.007 261 K HA -0.117 4.215 4.320 0.019 0.000 0.206 261 K C 1.619 178.062 176.600 -0.262 0.000 1.047 261 K CA 1.444 57.602 56.287 -0.216 0.000 0.937 261 K CB -0.102 32.183 32.500 -0.358 0.000 0.718 261 K HN 0.249 nan 8.250 nan 0.000 0.438 262 H N -2.405 116.675 119.070 0.016 0.000 2.547 262 H HA 0.140 4.708 4.556 0.020 0.000 0.272 262 H C -0.227 174.892 175.328 -0.347 0.000 0.971 262 H CA 0.420 56.403 56.048 -0.108 0.000 1.245 262 H CB 0.532 30.297 29.762 0.005 0.000 1.440 262 H HN 0.023 nan 8.280 nan 0.000 0.540 263 F N 1.683 121.654 119.950 0.035 0.000 2.577 263 F HA 0.269 4.808 4.527 0.020 0.000 0.342 263 F C -2.396 173.396 175.800 -0.012 0.000 1.479 263 F CA -2.529 55.454 58.000 -0.028 0.000 1.110 263 F CB 0.800 39.759 39.000 -0.069 0.000 1.306 263 F HN -0.064 nan 8.300 nan 0.000 0.554 264 P HA 0.135 nan 4.420 nan 0.000 0.269 264 P C -2.532 174.813 177.300 0.074 0.000 1.215 264 P CA -0.994 62.137 63.100 0.052 0.000 0.780 264 P CB 0.157 31.863 31.700 0.009 0.000 0.898 265 P HA 0.258 nan 4.420 nan 0.000 0.272 265 P C -0.543 176.798 177.300 0.069 0.000 1.223 265 P CA 0.560 63.702 63.100 0.070 0.000 0.784 265 P CB 0.488 32.218 31.700 0.051 0.000 0.923 266 D N 1.003 121.452 120.400 0.082 0.000 2.747 266 D HA 0.031 4.683 4.640 0.019 0.000 0.218 266 D C 0.545 176.898 176.300 0.088 0.000 1.230 266 D CA -0.426 53.623 54.000 0.081 0.000 0.774 266 D CB 1.223 42.082 40.800 0.098 0.000 1.667 266 D HN 0.093 nan 8.370 nan 0.000 0.499 267 L N 2.241 123.507 121.223 0.072 0.000 2.275 267 L HA -0.076 4.276 4.340 0.019 0.000 0.215 267 L C 2.099 179.018 176.870 0.081 0.000 1.119 267 L CA 0.699 55.581 54.840 0.070 0.000 0.790 267 L CB -0.144 41.945 42.059 0.051 0.000 0.919 267 L HN 0.251 nan 8.230 nan 0.000 0.443 268 K N 0.261 120.714 120.400 0.090 0.000 2.504 268 K HA 0.047 4.379 4.320 0.019 0.000 0.195 268 K C 0.285 177.001 176.600 0.194 0.000 1.036 268 K CA 0.332 56.680 56.287 0.102 0.000 0.984 268 K CB -0.125 32.431 32.500 0.092 0.000 0.788 268 K HN 0.134 nan 8.250 nan 0.000 0.488 269 L N 0.918 122.260 121.223 0.198 0.000 2.313 269 L HA 0.293 4.645 4.340 0.019 0.000 0.283 269 L C -0.973 176.019 176.870 0.204 0.000 1.013 269 L CA 0.014 55.005 54.840 0.253 0.000 0.816 269 L CB 2.056 44.262 42.059 0.245 0.000 1.236 269 L HN -0.154 nan 8.230 nan 0.000 0.419 270 T N 6.129 120.808 114.554 0.208 0.000 2.792 270 T HA 0.598 4.960 4.350 0.019 0.000 0.280 270 T C -0.346 174.410 174.700 0.093 0.000 0.990 270 T CA -0.374 61.815 62.100 0.149 0.000 0.960 270 T CB 1.080 70.044 68.868 0.160 0.000 0.939 270 T HN 0.323 nan 8.240 nan 0.000 0.439 271 I N 3.206 123.816 120.570 0.067 0.000 2.392 271 I HA 0.629 4.811 4.170 0.019 0.000 0.295 271 I C 0.074 176.232 176.117 0.069 0.000 0.985 271 I CA -0.901 60.407 61.300 0.014 0.000 1.221 271 I CB 1.163 39.160 38.000 -0.005 0.000 1.366 271 I HN 0.330 nan 8.210 nan 0.000 0.467 272 V N 3.867 123.808 119.914 0.045 0.000 3.078 272 V HA 0.915 5.046 4.120 0.019 0.000 0.311 272 V C -0.238 175.926 176.094 0.116 0.000 1.138 272 V CA -0.492 61.869 62.300 0.101 0.000 1.007 272 V CB 2.448 34.221 31.823 -0.084 0.000 1.045 272 V HN 1.015 nan 8.190 nan 0.000 0.432 273 A N 2.250 125.206 122.820 0.227 0.000 2.524 273 A HA 0.921 5.252 4.320 0.019 0.000 0.286 273 A C -0.857 176.867 177.584 0.233 0.000 1.203 273 A CA -0.543 51.650 52.037 0.260 0.000 0.736 273 A CB 1.744 21.036 19.000 0.487 0.000 1.322 273 A HN 0.785 nan 8.150 nan 0.000 0.424 274 E N 1.115 121.482 120.200 0.279 0.000 4.052 274 E HA 0.229 4.591 4.350 0.019 0.000 0.219 274 E C -2.694 174.082 176.600 0.293 0.000 1.166 274 E CA -1.551 54.983 56.400 0.222 0.000 1.338 274 E CB 0.956 30.744 29.700 0.145 0.000 1.212 274 E HN 0.461 nan 8.360 nan 0.000 0.432 275 P HA 0.030 nan 4.420 nan 0.000 0.271 275 P C 0.173 177.687 177.300 0.356 0.000 1.216 275 P CA 0.295 63.648 63.100 0.423 0.000 0.771 275 P CB 2.093 33.924 31.700 0.219 0.000 0.864 276 G N 4.238 113.243 108.800 0.342 0.000 2.531 276 G HA2 -0.027 3.945 3.960 0.019 0.000 0.210 276 G HA3 -0.027 3.945 3.960 0.019 0.000 0.210 276 G C 1.317 176.409 174.900 0.320 0.000 1.547 276 G CA -0.181 45.030 45.100 0.185 0.000 0.740 276 G HN 0.512 nan 8.290 nan 0.000 0.611 277 R N -0.665 120.015 120.500 0.300 0.000 2.148 277 R HA 0.018 4.370 4.340 0.019 0.000 0.227 277 R C 2.171 178.609 176.300 0.229 0.000 1.103 277 R CA 1.320 57.560 56.100 0.233 0.000 0.983 277 R CB -0.998 29.471 30.300 0.281 0.000 0.874 277 R HN 0.380 nan 8.270 nan 0.000 0.451 278 Y N 1.452 121.868 120.300 0.193 0.000 2.062 278 Y HA -0.370 4.191 4.550 0.019 0.000 0.276 278 Y C 1.579 177.436 175.900 -0.072 0.000 1.189 278 Y CA 1.988 60.110 58.100 0.036 0.000 1.130 278 Y CB -0.517 37.928 38.460 -0.025 0.000 0.959 278 Y HN 0.037 nan 8.280 nan 0.000 0.499 279 Y N -1.389 118.955 120.300 0.074 0.000 2.475 279 Y HA -0.032 4.529 4.550 0.019 0.000 0.289 279 Y C 2.169 178.016 175.900 -0.088 0.000 1.121 279 Y CA 1.093 59.150 58.100 -0.073 0.000 1.257 279 Y CB 0.289 38.744 38.460 -0.008 0.000 1.026 279 Y HN 0.176 nan 8.280 nan 0.000 0.555 280 V N -5.157 114.835 119.914 0.129 0.000 3.548 280 V HA 0.440 4.572 4.120 0.019 0.000 0.279 280 V C 1.781 177.913 176.094 0.064 0.000 1.446 280 V CA 0.483 62.838 62.300 0.092 0.000 1.023 280 V CB -0.237 31.617 31.823 0.052 0.000 0.820 280 V HN 0.089 nan 8.190 nan 0.000 0.438 281 A N 2.407 125.251 122.820 0.040 0.000 1.908 281 A HA -0.144 4.187 4.320 0.019 0.000 0.218 281 A C 2.349 179.984 177.584 0.084 0.000 1.181 281 A CA 2.632 54.699 52.037 0.051 0.000 0.627 281 A CB -0.757 18.285 19.000 0.070 0.000 0.818 281 A HN 1.032 nan 8.150 nan 0.000 0.445 282 S N -1.130 114.608 115.700 0.064 0.000 2.535 282 S HA 0.460 4.942 4.470 0.019 0.000 0.214 282 S C 1.724 176.391 174.600 0.113 0.000 0.980 282 S CA 0.669 58.917 58.200 0.080 0.000 0.907 282 S CB 0.024 63.244 63.200 0.033 0.000 0.790 282 S HN 0.763 nan 8.310 nan 0.000 0.510 283 A N 0.819 123.733 122.820 0.156 0.000 2.015 283 A HA 0.309 4.641 4.320 0.019 0.000 0.219 283 A C 0.316 178.018 177.584 0.198 0.000 1.163 283 A CA 0.575 52.716 52.037 0.174 0.000 0.646 283 A CB -0.452 18.675 19.000 0.211 0.000 0.806 283 A HN 0.496 nan 8.150 nan 0.000 0.448 284 F N -0.322 119.658 119.950 0.049 0.000 2.436 284 F HA 0.498 5.037 4.527 0.020 0.000 0.340 284 F C 0.175 176.084 175.800 0.182 0.000 1.113 284 F CA -0.401 57.660 58.000 0.102 0.000 1.022 284 F CB 1.995 40.998 39.000 0.006 0.000 1.128 284 F HN -0.260 nan 8.300 nan 0.000 0.466 285 T N 4.995 119.746 114.554 0.329 0.000 2.840 285 T HA 0.495 4.856 4.350 0.019 0.000 0.287 285 T C -1.142 173.646 174.700 0.147 0.000 0.991 285 T CA -0.469 61.758 62.100 0.210 0.000 0.964 285 T CB 1.258 70.177 68.868 0.086 0.000 0.954 285 T HN 0.407 nan 8.240 nan 0.000 0.438 286 L N 3.442 124.701 121.223 0.060 0.000 2.322 286 L HA 0.875 5.226 4.340 0.019 0.000 0.279 286 L C -0.459 176.293 176.870 -0.196 0.000 1.036 286 L CA -0.429 54.239 54.840 -0.287 0.000 0.807 286 L CB 0.871 42.617 42.059 -0.522 0.000 1.226 286 L HN 0.704 nan 8.230 nan 0.000 0.433 287 A N 5.000 127.551 122.820 -0.449 0.000 2.318 287 A HA 0.774 5.105 4.320 0.019 0.000 0.317 287 A C -1.201 176.370 177.584 -0.022 0.000 1.159 287 A CA -0.506 51.327 52.037 -0.340 0.000 0.799 287 A CB 1.257 19.676 19.000 -0.968 0.000 1.194 287 A HN 0.596 nan 8.150 nan 0.000 0.479 288 V N 2.349 122.424 119.914 0.268 0.000 2.823 288 V HA 0.380 4.512 4.120 0.019 0.000 0.312 288 V C -0.404 175.756 176.094 0.109 0.000 1.072 288 V CA -0.823 61.614 62.300 0.230 0.000 0.937 288 V CB 2.420 34.387 31.823 0.240 0.000 1.013 288 V HN 0.999 nan 8.190 nan 0.000 0.430 289 N N 1.349 119.921 118.700 -0.214 0.000 2.456 289 N HA 0.416 5.168 4.740 0.019 0.000 0.288 289 N C -0.613 174.735 175.510 -0.270 0.000 1.059 289 N CA -0.315 52.368 53.050 -0.611 0.000 0.946 289 N CB 1.842 39.786 38.487 -0.906 0.000 1.150 289 N HN 0.581 nan 8.380 nan 0.000 0.479 290 V N 5.945 125.712 119.914 -0.245 0.000 2.421 290 V HA 0.164 4.295 4.120 0.019 0.000 0.271 290 V C 1.082 177.133 176.094 -0.072 0.000 1.031 290 V CA 0.095 62.342 62.300 -0.088 0.000 1.032 290 V CB -0.536 31.255 31.823 -0.053 0.000 1.009 290 V HN 0.742 nan 8.190 nan 0.000 0.477 291 I N 3.774 124.343 120.570 -0.001 0.000 3.783 291 I HA 0.740 4.922 4.170 0.019 0.000 0.310 291 I C 0.643 176.778 176.117 0.031 0.000 1.274 291 I CA 0.507 61.804 61.300 -0.005 0.000 1.294 291 I CB 0.038 38.032 38.000 -0.009 0.000 1.051 291 I HN 0.783 nan 8.210 nan 0.000 0.435 292 A N 1.298 124.188 122.820 0.116 0.000 2.608 292 A HA 0.702 5.034 4.320 0.019 0.000 0.292 292 A C -1.382 176.350 177.584 0.247 0.000 1.066 292 A CA -0.709 51.374 52.037 0.076 0.000 0.676 292 A CB 1.591 20.518 19.000 -0.122 0.000 1.277 292 A HN 0.190 nan 8.150 nan 0.000 0.413 293 K N 1.103 121.610 120.400 0.178 0.000 2.525 293 K HA 0.564 4.895 4.320 0.019 0.000 0.254 293 K C -1.620 175.067 176.600 0.146 0.000 0.934 293 K CA -0.451 55.975 56.287 0.232 0.000 0.802 293 K CB 1.704 34.333 32.500 0.215 0.000 1.295 293 K HN 0.731 nan 8.250 nan 0.000 0.433 294 K N 1.843 122.326 120.400 0.138 0.000 2.328 294 K HA 0.554 4.886 4.320 0.019 0.000 0.246 294 K C -1.141 175.486 176.600 0.046 0.000 0.955 294 K CA -1.090 55.241 56.287 0.073 0.000 0.817 294 K CB 2.459 34.992 32.500 0.056 0.000 1.208 294 K HN 0.244 nan 8.250 nan 0.000 0.432 295 V N 1.201 121.106 119.914 -0.015 0.000 2.483 295 V HA 0.328 4.459 4.120 0.019 0.000 0.297 295 V C -0.277 175.680 176.094 -0.228 0.000 1.027 295 V CA -0.865 61.330 62.300 -0.176 0.000 0.855 295 V CB 1.447 33.222 31.823 -0.080 0.000 0.995 295 V HN 0.941 nan 8.190 nan 0.000 0.424 296 T N 3.763 118.122 114.554 -0.324 0.000 2.794 296 T HA 0.634 4.996 4.350 0.019 0.000 0.280 296 T C -2.188 172.367 174.700 -0.243 0.000 0.987 296 T CA -1.996 59.975 62.100 -0.216 0.000 0.993 296 T CB 1.762 70.543 68.868 -0.146 0.000 0.939 296 T HN 0.397 nan 8.240 nan 0.000 0.449 312 Q N 1.394 121.189 119.800 -0.008 0.000 2.658 312 Q HA 0.264 4.616 4.340 0.019 0.000 0.367 312 Q C -0.303 175.588 176.000 -0.181 0.000 1.107 312 Q CA 1.393 57.101 55.803 -0.158 0.000 1.128 312 Q CB 0.093 28.751 28.738 -0.135 0.000 1.099 312 Q HN 0.411 nan 8.270 nan 0.000 0.418 313 S N 3.057 118.504 115.700 -0.421 0.000 2.541 313 S HA 0.682 5.164 4.470 0.019 0.000 0.280 313 S C -1.546 172.678 174.600 -0.627 0.000 1.112 313 S CA -0.593 57.411 58.200 -0.327 0.000 0.925 313 S CB 0.663 63.744 63.200 -0.199 0.000 1.067 313 S HN 0.503 nan 8.310 nan 0.000 0.479 314 F N 2.098 121.944 119.950 -0.173 0.000 2.508 314 F HA 0.598 5.137 4.527 0.019 0.000 0.325 314 F C 0.141 175.698 175.800 -0.404 0.000 1.090 314 F CA -0.891 56.895 58.000 -0.357 0.000 0.945 314 F CB 1.533 40.213 39.000 -0.534 0.000 1.156 314 F HN 0.249 nan 8.300 nan 0.000 0.463 315 M N 3.610 123.100 119.600 -0.183 0.000 2.149 315 M HA 0.429 4.921 4.480 0.019 0.000 0.342 315 M C -1.616 174.564 176.300 -0.200 0.000 1.068 315 M CA -0.467 54.776 55.300 -0.095 0.000 0.991 315 M CB 1.174 33.792 32.600 0.030 0.000 1.596 315 M HN 0.463 nan 8.290 nan 0.000 0.439 316 Y N 1.469 121.849 120.300 0.134 0.000 2.409 316 Y HA 0.549 5.110 4.550 0.019 0.000 0.339 316 Y C -0.972 174.930 175.900 0.003 0.000 1.033 316 Y CA -0.828 57.345 58.100 0.123 0.000 1.094 316 Y CB 1.404 39.916 38.460 0.086 0.000 1.210 316 Y HN 0.441 nan 8.280 nan 0.000 0.456 317 Y N 1.912 122.369 120.300 0.261 0.000 2.352 317 Y HA 0.582 5.143 4.550 0.018 0.000 0.339 317 Y C -0.041 175.919 175.900 0.100 0.000 0.992 317 Y CA -1.338 56.868 58.100 0.176 0.000 1.100 317 Y CB 1.426 39.929 38.460 0.072 0.000 1.192 317 Y HN 0.392 nan 8.280 nan 0.000 0.458 318 V N -0.336 119.678 119.914 0.167 0.000 3.074 318 V HA 0.600 4.731 4.120 0.019 0.000 0.314 318 V C -0.264 175.845 176.094 0.025 0.000 1.117 318 V CA -1.170 61.178 62.300 0.080 0.000 1.014 318 V CB 2.270 34.146 31.823 0.088 0.000 1.057 318 V HN 0.771 nan 8.190 nan 0.000 0.438 319 N N -0.106 118.590 118.700 -0.007 0.000 2.376 319 N HA 0.341 5.093 4.740 0.019 0.000 0.249 319 N C -0.683 174.815 175.510 -0.021 0.000 1.140 319 N CA -0.109 52.900 53.050 -0.068 0.000 0.870 319 N CB 0.072 38.536 38.487 -0.038 0.000 1.124 319 N HN 0.854 nan 8.380 nan 0.000 0.505 320 D N -1.605 118.822 120.400 0.045 0.000 2.661 320 D HA 0.733 5.385 4.640 0.019 0.000 0.228 320 D C -0.458 175.979 176.300 0.228 0.000 1.210 320 D CA -0.398 53.672 54.000 0.116 0.000 0.826 320 D CB 2.040 42.899 40.800 0.098 0.000 1.542 320 D HN 0.196 nan 8.370 nan 0.000 0.447 321 G N -0.393 108.586 108.800 0.299 0.000 2.677 321 G HA2 0.299 4.271 3.960 0.019 0.000 0.283 321 G HA3 0.299 4.271 3.960 0.019 0.000 0.283 321 G C 0.632 175.723 174.900 0.318 0.000 1.221 321 G CA 0.018 45.288 45.100 0.284 0.000 0.851 321 G HN 0.809 nan 8.290 nan 0.000 0.504 322 V N -1.826 118.206 119.914 0.198 0.000 2.970 322 V HA 0.093 4.225 4.120 0.019 0.000 0.260 322 V C 1.777 177.890 176.094 0.031 0.000 1.100 322 V CA 1.658 64.012 62.300 0.090 0.000 1.122 322 V CB -1.047 30.739 31.823 -0.060 0.000 0.721 322 V HN 0.545 nan 8.190 nan 0.000 0.483 323 Y N 1.537 121.945 120.300 0.181 0.000 2.510 323 Y HA 0.510 5.070 4.550 0.017 0.000 0.273 323 Y C 2.175 178.195 175.900 0.200 0.000 1.119 323 Y CA 0.574 58.791 58.100 0.195 0.000 1.286 323 Y CB 0.080 38.716 38.460 0.293 0.000 1.061 323 Y HN 0.413 nan 8.280 nan 0.000 0.542 324 G N -1.249 107.743 108.800 0.319 0.000 3.365 324 G HA2 0.028 4.000 3.960 0.019 0.000 0.185 324 G HA3 0.028 4.000 3.960 0.019 0.000 0.185 324 G C 1.257 176.235 174.900 0.130 0.000 1.565 324 G CA 0.193 45.427 45.100 0.224 0.000 0.984 324 G HN 0.060 nan 8.290 nan 0.000 0.604 325 S N -0.063 115.657 115.700 0.034 0.000 2.423 325 S HA 0.024 4.505 4.470 0.019 0.000 0.231 325 S C 1.517 175.968 174.600 -0.248 0.000 1.014 325 S CA 0.786 58.928 58.200 -0.097 0.000 0.965 325 S CB -0.302 62.728 63.200 -0.282 0.000 0.785 325 S HN 0.340 nan 8.310 nan 0.000 0.495 326 F N 2.476 122.427 119.950 0.001 0.000 2.693 326 F HA 0.134 4.671 4.527 0.018 0.000 0.303 326 F C 1.577 177.375 175.800 -0.004 0.000 1.143 326 F CA -0.354 57.621 58.000 -0.042 0.000 1.389 326 F CB -0.860 38.064 39.000 -0.127 0.000 1.060 326 F HN 0.298 nan 8.300 nan 0.000 0.535 327 N N -0.083 118.706 118.700 0.148 0.000 2.430 327 N HA -0.223 4.528 4.740 0.019 0.000 0.186 327 N C 1.790 177.419 175.510 0.198 0.000 1.032 327 N CA 1.235 54.387 53.050 0.169 0.000 0.893 327 N CB -0.830 37.778 38.487 0.202 0.000 0.957 327 N HN 0.421 nan 8.380 nan 0.000 0.442 328 C N -1.048 118.337 119.300 0.141 0.000 2.419 328 C HA 0.142 4.614 4.460 0.019 0.000 0.283 328 C C 2.305 177.352 174.990 0.095 0.000 1.373 328 C CA -0.289 58.803 59.018 0.123 0.000 1.781 328 C CB -1.536 26.271 27.740 0.112 0.000 1.886 328 C HN 0.499 nan 8.230 nan 0.000 0.520 329 I N 0.758 121.389 120.570 0.102 0.000 2.226 329 I HA -0.151 4.031 4.170 0.019 0.000 0.245 329 I C 2.479 178.589 176.117 -0.011 0.000 1.100 329 I CA 1.353 62.685 61.300 0.053 0.000 1.374 329 I CB -0.243 37.773 38.000 0.028 0.000 1.057 329 I HN 0.257 nan 8.210 nan 0.000 0.413 330 L N -1.209 119.981 121.223 -0.055 0.000 2.253 330 L HA -0.056 4.296 4.340 0.019 0.000 0.205 330 L C 2.096 178.820 176.870 -0.244 0.000 1.078 330 L CA 1.716 56.449 54.840 -0.180 0.000 0.805 330 L CB -1.409 40.458 42.059 -0.320 0.000 0.963 330 L HN 0.232 nan 8.230 nan 0.000 0.459 331 Y N -1.081 119.127 120.300 -0.153 0.000 2.510 331 Y HA 0.015 4.575 4.550 0.017 0.000 0.273 331 Y C 1.486 177.195 175.900 -0.319 0.000 1.119 331 Y CA 0.421 58.398 58.100 -0.205 0.000 1.286 331 Y CB 0.371 38.752 38.460 -0.132 0.000 1.061 331 Y HN 0.138 nan 8.280 nan 0.000 0.542 332 D N -1.683 118.631 120.400 -0.144 0.000 2.563 332 D HA 0.057 4.709 4.640 0.019 0.000 0.237 332 D C -0.238 175.961 176.300 -0.168 0.000 1.282 332 D CA 0.078 53.956 54.000 -0.202 0.000 0.816 332 D CB -0.220 40.547 40.800 -0.056 0.000 1.066 332 D HN 0.146 nan 8.370 nan 0.000 0.501 333 H N -0.930 118.156 119.070 0.026 0.000 2.636 333 H HA -0.200 4.368 4.556 0.020 0.000 0.312 333 H C 0.268 175.622 175.328 0.044 0.000 1.106 333 H CA 0.872 56.933 56.048 0.022 0.000 1.139 333 H CB -2.278 27.492 29.762 0.013 0.000 1.423 333 H HN 0.330 nan 8.280 nan 0.000 0.407 334 A N 0.726 123.621 122.820 0.125 0.000 2.407 334 A HA 0.496 4.827 4.320 0.019 0.000 0.248 334 A C 0.930 178.584 177.584 0.117 0.000 1.082 334 A CA 0.078 52.194 52.037 0.131 0.000 0.785 334 A CB 0.758 19.840 19.000 0.138 0.000 1.020 334 A HN 0.456 nan 8.150 nan 0.000 0.489 335 V N 1.386 121.372 119.914 0.119 0.000 2.444 335 V HA 0.706 4.838 4.120 0.019 0.000 0.294 335 V C -0.025 176.146 176.094 0.130 0.000 1.022 335 V CA -0.604 61.758 62.300 0.104 0.000 0.850 335 V CB 0.353 32.233 31.823 0.094 0.000 0.992 335 V HN 1.265 nan 8.190 nan 0.000 0.426 336 V N 2.408 122.400 119.914 0.131 0.000 3.019 336 V HA 0.854 4.986 4.120 0.019 0.000 0.317 336 V C -0.497 175.696 176.094 0.166 0.000 1.094 336 V CA -0.895 61.533 62.300 0.214 0.000 1.000 336 V CB 2.327 34.335 31.823 0.308 0.000 1.060 336 V HN 0.934 nan 8.190 nan 0.000 0.443 337 R N 2.231 122.831 120.500 0.166 0.000 2.502 337 R HA 0.517 4.869 4.340 0.019 0.000 0.298 337 R C -3.113 172.905 176.300 -0.469 0.000 1.018 337 R CA -1.768 54.208 56.100 -0.207 0.000 0.899 337 R CB 1.947 32.194 30.300 -0.089 0.000 1.181 337 R HN 0.634 nan 8.270 nan 0.000 0.444 338 P HA 0.261 nan 4.420 nan 0.000 0.281 338 P C -0.690 176.242 177.300 -0.613 0.000 1.252 338 P CA -0.591 61.903 63.100 -1.009 0.000 0.778 338 P CB 0.926 32.249 31.700 -0.628 0.000 0.895 339 L N 6.181 127.098 121.223 -0.509 0.000 2.372 339 L HA 0.450 4.801 4.340 0.019 0.000 0.274 339 L C -2.275 174.480 176.870 -0.192 0.000 0.988 339 L CA -2.423 52.270 54.840 -0.245 0.000 0.833 339 L CB 1.342 43.291 42.059 -0.183 0.000 1.236 339 L HN 0.217 nan 8.230 nan 0.000 0.410 340 P HA 0.045 nan 4.420 nan 0.000 0.265 340 P C -0.027 177.250 177.300 -0.037 0.000 1.193 340 P CA -0.282 62.773 63.100 -0.076 0.000 0.765 340 P CB 0.531 32.199 31.700 -0.054 0.000 0.823 341 Q N 2.802 122.605 119.800 0.006 0.000 2.435 341 Q HA -0.055 4.297 4.340 0.019 0.000 0.207 341 Q C 0.312 176.320 176.000 0.014 0.000 0.956 341 Q CA 1.018 56.826 55.803 0.009 0.000 0.917 341 Q CB -0.365 28.380 28.738 0.012 0.000 0.997 341 Q HN 0.340 nan 8.270 nan 0.000 0.497 342 R N 2.075 122.588 120.500 0.021 0.000 2.401 342 R HA 0.112 4.464 4.340 0.019 0.000 0.299 342 R C -0.189 176.116 176.300 0.007 0.000 1.064 342 R CA -0.116 55.994 56.100 0.017 0.000 1.000 342 R CB 0.208 30.518 30.300 0.017 0.000 0.973 342 R HN 0.368 nan 8.270 nan 0.000 0.438 343 E N 4.725 124.929 120.200 0.007 0.000 2.413 343 E HA 0.057 4.418 4.350 0.019 0.000 0.263 343 E C -2.125 174.479 176.600 0.008 0.000 1.015 343 E CA -1.409 54.994 56.400 0.005 0.000 0.916 343 E CB 0.366 30.069 29.700 0.004 0.000 0.947 343 E HN 0.200 nan 8.360 nan 0.000 0.440 344 P HA 0.038 nan 4.420 nan 0.000 0.263 344 P C -1.062 176.244 177.300 0.009 0.000 1.195 344 P CA 0.170 63.276 63.100 0.011 0.000 0.762 344 P CB 0.312 32.019 31.700 0.011 0.000 0.799 345 I N 6.557 127.134 120.570 0.011 0.000 2.530 345 I HA 0.371 4.553 4.170 0.019 0.000 0.297 345 I C -2.203 173.919 176.117 0.008 0.000 1.011 345 I CA -3.453 57.853 61.300 0.010 0.000 1.107 345 I CB 1.233 39.240 38.000 0.013 0.000 1.285 345 I HN 0.211 nan 8.210 nan 0.000 0.436 346 P HA 0.040 nan 4.420 nan 0.000 0.255 346 P C -0.128 177.174 177.300 0.003 0.000 1.151 346 P CA 0.875 63.977 63.100 0.004 0.000 0.767 346 P CB 0.135 31.838 31.700 0.005 0.000 0.736 347 N N -0.682 118.016 118.700 -0.003 0.000 2.976 347 N HA -0.114 4.638 4.740 0.019 0.000 0.206 347 N C 0.047 175.549 175.510 -0.014 0.000 0.910 347 N CA 0.777 53.822 53.050 -0.008 0.000 1.030 347 N CB -1.117 37.369 38.487 -0.002 0.000 1.019 347 N HN 0.634 nan 8.380 nan 0.000 0.577 348 E N 2.298 122.493 120.200 -0.009 0.000 2.966 348 E HA -0.138 4.224 4.350 0.019 0.000 0.254 348 E C 0.264 176.838 176.600 -0.043 0.000 0.923 348 E CA 0.673 57.067 56.400 -0.010 0.000 0.960 348 E CB 0.534 30.236 29.700 0.003 0.000 0.901 348 E HN 0.020 nan 8.360 nan 0.000 0.525 349 K N 3.411 123.775 120.400 -0.059 0.000 2.368 349 K HA 0.173 4.504 4.320 0.019 0.000 0.282 349 K C -0.500 175.939 176.600 -0.269 0.000 1.035 349 K CA -0.666 55.516 56.287 -0.176 0.000 0.973 349 K CB 0.329 32.717 32.500 -0.188 0.000 0.957 349 K HN 0.437 nan 8.250 nan 0.000 0.474 350 L N 4.828 125.873 121.223 -0.295 0.000 2.334 350 L HA 0.441 4.792 4.340 0.019 0.000 0.273 350 L C -0.897 175.861 176.870 -0.187 0.000 1.013 350 L CA -0.582 54.179 54.840 -0.131 0.000 0.816 350 L CB 0.968 43.052 42.059 0.042 0.000 1.278 350 L HN 0.487 nan 8.230 nan 0.000 0.431 351 Y N 2.231 122.761 120.300 0.382 0.000 2.499 351 Y HA 0.500 5.061 4.550 0.020 0.000 0.347 351 Y C -2.074 173.839 175.900 0.022 0.000 0.987 351 Y CA -2.627 55.667 58.100 0.323 0.000 1.044 351 Y CB 1.458 40.148 38.460 0.383 0.000 1.245 351 Y HN 0.453 nan 8.280 nan 0.000 0.461 352 P HA 0.072 nan 4.420 nan 0.000 0.266 352 P C -0.832 176.408 177.300 -0.100 0.000 1.215 352 P CA 0.279 63.090 63.100 -0.482 0.000 0.763 352 P CB 0.741 32.250 31.700 -0.318 0.000 0.806 353 S N 1.705 117.369 115.700 -0.059 0.000 2.548 353 S HA 0.607 5.089 4.470 0.019 0.000 0.286 353 S C -0.244 174.390 174.600 0.057 0.000 1.098 353 S CA -0.623 57.631 58.200 0.090 0.000 0.930 353 S CB 1.545 64.927 63.200 0.302 0.000 1.070 353 S HN 0.529 nan 8.310 nan 0.000 0.480 354 S N 0.403 116.127 115.700 0.040 0.000 2.578 354 S HA 0.849 5.331 4.470 0.019 0.000 0.301 354 S C -0.573 173.981 174.600 -0.075 0.000 1.091 354 S CA -0.851 57.304 58.200 -0.076 0.000 1.032 354 S CB 1.582 64.720 63.200 -0.103 0.000 1.064 354 S HN 0.975 nan 8.310 nan 0.000 0.508 355 V N 1.475 121.213 119.914 -0.294 0.000 2.760 355 V HA 0.835 4.967 4.120 0.019 0.000 0.309 355 V C -2.292 173.554 176.094 -0.414 0.000 1.077 355 V CA -0.701 61.507 62.300 -0.155 0.000 0.910 355 V CB 1.191 33.038 31.823 0.040 0.000 1.008 355 V HN 1.000 nan 8.190 nan 0.000 0.424 356 W N 3.198 124.343 121.300 -0.258 0.000 2.864 356 W HA 0.841 5.511 4.660 0.017 0.000 0.343 356 W C 0.624 177.055 176.519 -0.146 0.000 1.109 356 W CA -0.098 57.090 57.345 -0.262 0.000 1.192 356 W CB 2.179 31.357 29.460 -0.471 0.000 1.426 356 W HN 0.953 nan 8.180 nan 0.000 0.529 357 G N 1.294 110.186 108.800 0.154 0.000 2.563 357 G HA2 0.427 4.398 3.960 0.019 0.000 0.283 357 G HA3 0.427 4.398 3.960 0.019 0.000 0.283 357 G C -1.939 173.044 174.900 0.140 0.000 1.309 357 G CA -0.982 44.188 45.100 0.117 0.000 1.022 357 G HN 0.308 nan 8.290 nan 0.000 0.501 358 P HA 0.129 nan 4.420 nan 0.000 0.257 358 P C 0.804 178.040 177.300 -0.107 0.000 1.241 358 P CA 0.283 63.247 63.100 -0.227 0.000 0.816 358 P CB 0.465 31.639 31.700 -0.877 0.000 1.150 359 T N 0.507 115.123 114.554 0.103 0.000 2.788 359 T HA 0.092 4.454 4.350 0.019 0.000 0.287 359 T C 1.640 176.489 174.700 0.248 0.000 1.007 359 T CA -0.139 62.133 62.100 0.287 0.000 1.005 359 T CB 0.512 69.616 68.868 0.393 0.000 1.012 359 T HN 0.161 nan 8.240 nan 0.000 0.530 360 C N -0.134 119.293 119.300 0.212 0.000 2.419 360 C HA 0.042 4.514 4.460 0.019 0.000 0.283 360 C C 1.075 176.191 174.990 0.209 0.000 1.373 360 C CA -0.480 58.638 59.018 0.165 0.000 1.781 360 C CB -1.058 26.748 27.740 0.111 0.000 1.886 360 C HN 0.755 nan 8.230 nan 0.000 0.520 361 D N 1.301 121.888 120.400 0.311 0.000 2.383 361 D HA 0.310 4.961 4.640 0.019 0.000 0.252 361 D C 1.389 177.854 176.300 0.275 0.000 1.166 361 D CA 0.774 54.964 54.000 0.316 0.000 0.879 361 D CB 1.326 42.403 40.800 0.462 0.000 1.164 361 D HN 0.328 nan 8.370 nan 0.000 0.462 362 G N 3.107 112.034 108.800 0.212 0.000 2.471 362 G HA2 -0.162 3.810 3.960 0.019 0.000 0.219 362 G HA3 -0.162 3.810 3.960 0.019 0.000 0.219 362 G C 1.167 176.247 174.900 0.300 0.000 1.125 362 G CA 0.130 45.362 45.100 0.220 0.000 0.775 362 G HN 0.477 nan 8.290 nan 0.000 0.548 363 L N 0.768 122.125 121.223 0.223 0.000 2.611 363 L HA 0.250 4.602 4.340 0.019 0.000 0.229 363 L C 0.457 177.406 176.870 0.131 0.000 1.137 363 L CA -0.249 54.683 54.840 0.153 0.000 0.901 363 L CB 0.268 42.372 42.059 0.076 0.000 1.098 363 L HN 0.038 nan 8.230 nan 0.000 0.456 364 D N 0.999 121.545 120.400 0.243 0.000 2.558 364 D HA 0.089 4.741 4.640 0.019 0.000 0.221 364 D C -0.106 176.308 176.300 0.190 0.000 1.143 364 D CA 0.162 54.293 54.000 0.219 0.000 1.010 364 D CB 0.123 41.136 40.800 0.354 0.000 1.068 364 D HN 0.256 nan 8.370 nan 0.000 0.511 365 Q N 2.620 122.390 119.800 -0.050 0.000 2.375 365 Q HA 0.414 4.766 4.340 0.019 0.000 0.271 365 Q C 0.052 175.810 176.000 -0.404 0.000 1.074 365 Q CA -0.692 54.874 55.803 -0.396 0.000 0.808 365 Q CB 1.715 29.994 28.738 -0.765 0.000 1.327 365 Q HN 0.340 nan 8.270 nan 0.000 0.441 366 I N 1.720 121.990 120.570 -0.500 0.000 3.445 366 I HA 0.175 4.356 4.170 0.019 0.000 0.288 366 I C -0.237 175.643 176.117 -0.395 0.000 1.198 366 I CA 0.243 61.223 61.300 -0.533 0.000 1.417 366 I CB 1.412 38.914 38.000 -0.830 0.000 1.205 366 I HN 0.276 nan 8.210 nan 0.000 0.448 367 V N 1.132 120.820 119.914 -0.377 0.000 2.623 367 V HA 0.230 4.362 4.120 0.019 0.000 0.304 367 V C 0.473 176.398 176.094 -0.281 0.000 1.054 367 V CA -0.497 61.665 62.300 -0.231 0.000 0.882 367 V CB 2.371 34.113 31.823 -0.136 0.000 1.002 367 V HN 0.075 nan 8.190 nan 0.000 0.424 368 E N 3.127 123.218 120.200 -0.183 0.000 2.166 368 E HA 0.218 4.580 4.350 0.019 0.000 0.192 368 E C 0.619 177.157 176.600 -0.104 0.000 0.967 368 E CA 0.417 56.700 56.400 -0.194 0.000 0.840 368 E CB 0.567 30.175 29.700 -0.152 0.000 0.795 368 E HN 0.496 nan 8.360 nan 0.000 0.470 369 R N -0.335 120.145 120.500 -0.033 0.000 2.549 369 R HA 0.218 4.570 4.340 0.019 0.000 0.291 369 R C -1.978 174.333 176.300 0.019 0.000 1.164 369 R CA -0.342 55.736 56.100 -0.037 0.000 0.973 369 R CB 0.981 31.250 30.300 -0.052 0.000 1.210 369 R HN -0.068 nan 8.270 nan 0.000 0.422 370 Y N 2.065 122.279 120.300 -0.143 0.000 2.524 370 Y HA 0.359 4.921 4.550 0.020 0.000 0.347 370 Y C -1.350 174.442 175.900 -0.179 0.000 1.005 370 Y CA -0.805 57.243 58.100 -0.086 0.000 1.025 370 Y CB 1.599 40.054 38.460 -0.009 0.000 1.275 370 Y HN 0.452 nan 8.280 nan 0.000 0.460 371 Y N 5.606 125.810 120.300 -0.161 0.000 2.452 371 Y HA 0.485 5.047 4.550 0.020 0.000 0.348 371 Y C -0.582 175.414 175.900 0.160 0.000 0.985 371 Y CA 0.161 58.261 58.100 0.001 0.000 1.214 371 Y CB 0.375 38.770 38.460 -0.109 0.000 1.136 371 Y HN 0.324 nan 8.280 nan 0.000 0.523 372 L N 6.352 127.760 121.223 0.309 0.000 2.354 372 L HA 0.593 4.945 4.340 0.019 0.000 0.264 372 L C -2.320 174.715 176.870 0.274 0.000 1.008 372 L CA -2.549 52.457 54.840 0.277 0.000 0.819 372 L CB 2.331 44.534 42.059 0.240 0.000 1.339 372 L HN 0.365 nan 8.230 nan 0.000 0.420 373 P HA 0.004 nan 4.420 nan 0.000 0.271 373 P C -0.985 176.433 177.300 0.197 0.000 1.244 373 P CA -0.318 62.881 63.100 0.165 0.000 0.793 373 P CB 0.519 32.265 31.700 0.078 0.000 0.984 374 E N 0.913 121.233 120.200 0.201 0.000 2.316 374 E HA 0.198 4.560 4.350 0.019 0.000 0.275 374 E C -0.477 176.056 176.600 -0.112 0.000 1.029 374 E CA -0.328 56.035 56.400 -0.063 0.000 0.871 374 E CB 0.238 29.818 29.700 -0.199 0.000 1.022 374 E HN 0.203 nan 8.360 nan 0.000 0.418 375 M N 2.440 121.939 119.600 -0.167 0.000 2.705 375 M HA 0.356 4.848 4.480 0.019 0.000 0.311 375 M C -0.388 175.851 176.300 -0.102 0.000 1.214 375 M CA -0.946 54.222 55.300 -0.220 0.000 0.920 375 M CB 1.632 33.873 32.600 -0.598 0.000 1.687 375 M HN 0.492 nan 8.290 nan 0.000 0.481 376 Q N 0.785 120.532 119.800 -0.088 0.000 2.348 376 Q HA 0.533 4.884 4.340 0.019 0.000 0.271 376 Q C -0.867 175.110 176.000 -0.039 0.000 1.067 376 Q CA -0.868 54.914 55.803 -0.035 0.000 0.839 376 Q CB 2.266 30.986 28.738 -0.030 0.000 1.354 376 Q HN 0.505 nan 8.270 nan 0.000 0.447 377 V N 1.465 121.376 119.914 -0.005 0.000 2.557 377 V HA 0.202 4.334 4.120 0.019 0.000 0.301 377 V C 1.408 177.459 176.094 -0.071 0.000 1.026 377 V CA 2.097 64.383 62.300 -0.023 0.000 1.137 377 V CB 0.107 31.931 31.823 0.001 0.000 0.917 377 V HN 1.086 nan 8.190 nan 0.000 0.484 378 G N 3.466 112.183 108.800 -0.140 0.000 2.213 378 G HA2 -0.176 3.796 3.960 0.019 0.000 0.226 378 G HA3 -0.176 3.796 3.960 0.019 0.000 0.226 378 G C 0.113 174.851 174.900 -0.270 0.000 0.992 378 G CA 0.134 45.119 45.100 -0.191 0.000 0.632 378 G HN 0.644 nan 8.290 nan 0.000 0.511 379 E N -0.949 119.122 120.200 -0.215 0.000 2.342 379 E HA 0.494 4.855 4.350 0.019 0.000 0.257 379 E C -0.483 175.937 176.600 -0.299 0.000 1.150 379 E CA -0.552 55.751 56.400 -0.162 0.000 0.926 379 E CB 0.642 30.291 29.700 -0.085 0.000 1.074 379 E HN 0.333 nan 8.360 nan 0.000 0.449 380 W N 0.871 122.143 121.300 -0.047 0.000 2.606 380 W HA 0.442 5.114 4.660 0.019 0.000 0.332 380 W C -0.696 175.764 176.519 -0.098 0.000 1.052 380 W CA -0.468 56.847 57.345 -0.051 0.000 1.223 380 W CB 0.855 30.299 29.460 -0.027 0.000 1.383 380 W HN 0.155 nan 8.180 nan 0.000 0.524 381 L N 3.974 125.277 121.223 0.132 0.000 2.346 381 L HA 0.588 4.939 4.340 0.019 0.000 0.276 381 L C -0.469 176.378 176.870 -0.038 0.000 1.006 381 L CA -0.988 53.828 54.840 -0.040 0.000 0.817 381 L CB 1.153 43.154 42.059 -0.096 0.000 1.272 381 L HN 0.235 nan 8.230 nan 0.000 0.421 382 L N 2.606 123.704 121.223 -0.209 0.000 2.334 382 L HA 0.567 4.919 4.340 0.019 0.000 0.276 382 L C -1.252 175.393 176.870 -0.375 0.000 1.014 382 L CA -0.472 54.276 54.840 -0.153 0.000 0.815 382 L CB 1.658 43.654 42.059 -0.105 0.000 1.268 382 L HN 0.342 nan 8.230 nan 0.000 0.428 383 F N 0.404 120.362 119.950 0.015 0.000 2.496 383 F HA 0.385 4.925 4.527 0.021 0.000 0.341 383 F C 0.410 176.246 175.800 0.059 0.000 1.134 383 F CA -0.667 57.369 58.000 0.061 0.000 0.968 383 F CB 1.453 40.555 39.000 0.171 0.000 1.205 383 F HN 0.449 nan 8.300 nan 0.000 0.436 384 E N 1.371 121.670 120.200 0.166 0.000 2.369 384 E HA 0.154 4.516 4.350 0.019 0.000 0.255 384 E C -0.614 176.092 176.600 0.177 0.000 1.172 384 E CA -0.420 56.067 56.400 0.145 0.000 0.932 384 E CB 0.379 30.132 29.700 0.088 0.000 1.040 384 E HN 0.485 nan 8.360 nan 0.000 0.454 385 D N 0.748 121.244 120.400 0.160 0.000 2.699 385 D HA -0.172 4.480 4.640 0.019 0.000 0.239 385 D C -0.291 176.106 176.300 0.162 0.000 1.136 385 D CA 0.690 54.780 54.000 0.149 0.000 0.668 385 D CB -0.428 40.449 40.800 0.128 0.000 1.060 385 D HN 0.309 nan 8.370 nan 0.000 0.429 386 M N -0.826 118.894 119.600 0.199 0.000 2.778 386 M HA 0.266 4.758 4.480 0.019 0.000 0.359 386 M C 1.749 178.096 176.300 0.079 0.000 1.216 386 M CA 0.112 55.520 55.300 0.181 0.000 0.935 386 M CB 0.589 33.351 32.600 0.270 0.000 1.330 386 M HN 0.137 nan 8.290 nan 0.000 0.516 387 G N 0.062 108.855 108.800 -0.013 0.000 2.796 387 G HA2 0.363 4.335 3.960 0.019 0.000 0.210 387 G HA3 0.363 4.335 3.960 0.019 0.000 0.210 387 G C 0.444 175.100 174.900 -0.407 0.000 1.146 387 G CA 0.125 44.988 45.100 -0.395 0.000 0.779 387 G HN 0.480 nan 8.290 nan 0.000 0.535 388 A N -0.123 122.583 122.820 -0.191 0.000 2.260 388 A HA 0.622 4.954 4.320 0.019 0.000 0.314 388 A C -0.186 177.316 177.584 -0.137 0.000 1.257 388 A CA -0.775 51.131 52.037 -0.219 0.000 0.871 388 A CB -0.045 18.940 19.000 -0.026 0.000 1.166 388 A HN 0.713 nan 8.150 nan 0.000 0.522 389 Y N 1.326 121.571 120.300 -0.091 0.000 3.389 389 Y HA -0.327 4.234 4.550 0.019 0.000 0.213 389 Y C 1.469 177.309 175.900 -0.099 0.000 1.272 389 Y CA 1.120 59.166 58.100 -0.089 0.000 1.444 389 Y CB -2.405 36.024 38.460 -0.052 0.000 1.445 389 Y HN 0.924 nan 8.280 nan 0.000 0.583 390 T N -5.543 108.951 114.554 -0.100 0.000 3.400 390 T HA 0.082 4.444 4.350 0.019 0.000 0.228 390 T C 1.648 176.291 174.700 -0.095 0.000 0.992 390 T CA 0.554 62.605 62.100 -0.081 0.000 1.222 390 T CB -0.859 67.951 68.868 -0.098 0.000 1.236 390 T HN 0.377 nan 8.240 nan 0.000 0.357 391 V N 2.882 122.678 119.914 -0.196 0.000 2.324 391 V HA -0.161 3.971 4.120 0.019 0.000 0.250 391 V C 2.764 178.792 176.094 -0.110 0.000 1.060 391 V CA 2.046 64.257 62.300 -0.148 0.000 1.042 391 V CB -2.059 29.597 31.823 -0.279 0.000 0.650 391 V HN 0.612 nan 8.190 nan 0.000 0.450 392 V N -0.409 119.417 119.914 -0.146 0.000 2.913 392 V HA 0.178 4.310 4.120 0.019 0.000 0.260 392 V C 2.154 178.195 176.094 -0.088 0.000 1.098 392 V CA 1.785 64.016 62.300 -0.115 0.000 1.121 392 V CB -1.392 30.348 31.823 -0.137 0.000 0.714 392 V HN 0.604 nan 8.190 nan 0.000 0.487 393 G N 0.982 109.734 108.800 -0.080 0.000 3.337 393 G HA2 0.233 4.205 3.960 0.019 0.000 0.246 393 G HA3 0.233 4.205 3.960 0.019 0.000 0.246 393 G C 0.593 175.475 174.900 -0.030 0.000 1.131 393 G CA 0.533 45.562 45.100 -0.118 0.000 0.773 393 G HN 0.685 nan 8.290 nan 0.000 0.544 394 T N -0.692 113.873 114.554 0.019 0.000 2.910 394 T HA 0.568 4.930 4.350 0.019 0.000 0.293 394 T C 0.394 175.163 174.700 0.115 0.000 1.015 394 T CA 0.038 62.191 62.100 0.089 0.000 1.094 394 T CB 1.811 70.742 68.868 0.105 0.000 0.968 394 T HN 0.353 nan 8.240 nan 0.000 0.521 395 S N 0.525 116.338 115.700 0.189 0.000 2.671 395 S HA 0.598 5.080 4.470 0.019 0.000 0.299 395 S C 0.262 175.002 174.600 0.233 0.000 1.116 395 S CA -0.452 57.873 58.200 0.207 0.000 0.912 395 S CB 1.530 64.892 63.200 0.270 0.000 1.130 395 S HN 1.182 nan 8.310 nan 0.000 0.501 396 S N 0.630 116.449 115.700 0.198 0.000 2.481 396 S HA 0.327 4.809 4.470 0.019 0.000 0.243 396 S C -0.325 174.364 174.600 0.149 0.000 1.152 396 S CA -0.664 57.635 58.200 0.165 0.000 1.168 396 S CB -1.032 62.226 63.200 0.097 0.000 0.835 396 S HN 0.621 nan 8.310 nan 0.000 0.474 397 F N 3.253 123.241 119.950 0.063 0.000 2.608 397 F HA 0.214 4.746 4.527 0.009 0.000 0.380 397 F C 1.131 176.894 175.800 -0.062 0.000 1.083 397 F CA 0.396 58.358 58.000 -0.064 0.000 1.266 397 F CB -0.468 38.352 39.000 -0.300 0.000 1.076 397 F HN 0.676 nan 8.300 nan 0.000 0.574 398 N N 3.001 121.124 118.700 -0.962 0.000 2.878 398 N HA -0.220 4.532 4.740 0.019 0.000 0.247 398 N C 0.890 176.009 175.510 -0.650 0.000 1.021 398 N CA 0.531 53.082 53.050 -0.831 0.000 0.873 398 N CB -1.230 36.867 38.487 -0.650 0.000 1.128 398 N HN 1.304 nan 8.380 nan 0.000 0.571 399 G N -1.338 107.207 108.800 -0.424 0.000 2.184 399 G HA2 -0.339 3.633 3.960 0.019 0.000 0.264 399 G HA3 -0.339 3.633 3.960 0.019 0.000 0.264 399 G C 0.148 174.837 174.900 -0.353 0.000 0.975 399 G CA 0.519 45.394 45.100 -0.376 0.000 0.642 399 G HN 0.393 nan 8.290 nan 0.000 0.536 400 F N 1.469 121.409 119.950 -0.017 0.000 2.410 400 F HA 0.530 5.068 4.527 0.020 0.000 0.334 400 F C 1.075 176.913 175.800 0.064 0.000 1.134 400 F CA -0.280 57.740 58.000 0.035 0.000 1.227 400 F CB 0.773 39.811 39.000 0.063 0.000 1.194 400 F HN 0.034 nan 8.300 nan 0.000 0.571 401 Q N 1.117 121.075 119.800 0.262 0.000 2.266 401 Q HA 0.363 4.715 4.340 0.019 0.000 0.261 401 Q C -0.490 175.626 176.000 0.193 0.000 0.985 401 Q CA -0.866 55.045 55.803 0.181 0.000 0.873 401 Q CB 1.757 30.574 28.738 0.133 0.000 1.306 401 Q HN 0.730 nan 8.270 nan 0.000 0.447 402 S N 1.060 116.862 115.700 0.170 0.000 2.585 402 S HA 0.394 4.876 4.470 0.019 0.000 0.273 402 S C -2.264 172.448 174.600 0.187 0.000 1.339 402 S CA -0.984 57.322 58.200 0.177 0.000 1.028 402 S CB -0.182 63.115 63.200 0.162 0.000 0.906 402 S HN 0.312 nan 8.310 nan 0.000 0.528 403 P HA 0.228 nan 4.420 nan 0.000 0.271 403 P C -0.240 177.222 177.300 0.269 0.000 1.220 403 P CA -0.112 63.120 63.100 0.220 0.000 0.768 403 P CB 0.211 31.967 31.700 0.093 0.000 0.848 404 T N 3.323 118.008 114.554 0.218 0.000 2.937 404 T HA 0.125 4.487 4.350 0.019 0.000 0.316 404 T C 0.688 175.460 174.700 0.120 0.000 1.079 404 T CA 0.253 62.411 62.100 0.096 0.000 1.131 404 T CB 0.000 68.860 68.868 -0.014 0.000 1.000 404 T HN 0.197 nan 8.240 nan 0.000 0.549 405 I N 2.414 122.929 120.570 -0.093 0.000 2.336 405 I HA 0.358 4.540 4.170 0.019 0.000 0.292 405 I C -0.668 175.069 176.117 -0.633 0.000 0.991 405 I CA -0.683 60.509 61.300 -0.180 0.000 1.227 405 I CB 0.644 38.517 38.000 -0.211 0.000 1.366 405 I HN 0.565 nan 8.210 nan 0.000 0.466 406 Y N 5.004 125.128 120.300 -0.294 0.000 2.528 406 Y HA 0.534 5.096 4.550 0.020 0.000 0.335 406 Y C -0.776 174.789 175.900 -0.558 0.000 1.093 406 Y CA -0.790 57.063 58.100 -0.413 0.000 1.134 406 Y CB 1.318 39.680 38.460 -0.163 0.000 1.253 406 Y HN 0.304 nan 8.280 nan 0.000 0.478 407 Y N 0.574 120.941 120.300 0.112 0.000 2.364 407 Y HA 0.581 5.143 4.550 0.019 0.000 0.340 407 Y C -0.472 175.433 175.900 0.008 0.000 0.975 407 Y CA -1.083 57.019 58.100 0.003 0.000 1.089 407 Y CB 1.897 40.348 38.460 -0.015 0.000 1.192 407 Y HN 0.362 nan 8.280 nan 0.000 0.454 408 V N 4.875 124.857 119.914 0.112 0.000 2.628 408 V HA 0.606 4.737 4.120 0.019 0.000 0.306 408 V C -1.303 174.822 176.094 0.051 0.000 1.045 408 V CA -0.843 61.497 62.300 0.066 0.000 0.905 408 V CB 1.973 33.812 31.823 0.028 0.000 0.997 408 V HN 0.575 nan 8.190 nan 0.000 0.436 409 V N 7.083 127.019 119.914 0.035 0.000 2.318 409 V HA 0.502 4.634 4.120 0.019 0.000 0.271 409 V C 0.677 176.779 176.094 0.013 0.000 1.030 409 V CA 0.269 62.580 62.300 0.018 0.000 0.844 409 V CB 1.092 32.920 31.823 0.008 0.000 1.015 409 V HN 1.115 nan 8.190 nan 0.000 0.460 410 S N 0.000 115.707 115.700 0.012 0.000 2.498 410 S HA 0.000 4.482 4.470 0.019 0.000 0.327 410 S CA 0.000 58.207 58.200 0.011 0.000 1.107 410 S CB 0.000 63.207 63.200 0.012 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517