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 2jbm_1_F DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.271 176.300 -0.048 0.000 2.045 4 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 5 A N 3.271 126.056 122.820 -0.059 0.000 1.917 5 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 5 A C 1.617 179.167 177.584 -0.056 0.000 1.182 5 A CA 1.770 53.759 52.037 -0.080 0.000 0.633 5 A CB -0.461 18.488 19.000 -0.085 0.000 0.819 5 A HN 0.742 nan 8.150 nan 0.000 0.448 6 E N -0.976 119.198 120.200 -0.043 0.000 2.204 6 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 6 E C 1.871 178.460 176.600 -0.018 0.000 0.989 6 E CA 0.630 57.008 56.400 -0.035 0.000 0.824 6 E CB -0.260 29.420 29.700 -0.033 0.000 0.756 6 E HN 0.630 nan 8.360 nan 0.000 0.477 7 G N 0.580 109.371 108.800 -0.014 0.000 2.880 7 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 7 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 7 G C 1.384 176.293 174.900 0.015 0.000 1.157 7 G CA -0.155 44.942 45.100 -0.005 0.000 0.779 7 G HN 0.054 nan 8.290 nan 0.000 0.539 8 L N 1.026 122.270 121.223 0.034 0.000 2.201 8 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 8 L C 3.075 180.075 176.870 0.217 0.000 1.105 8 L CA 1.495 56.393 54.840 0.096 0.000 0.775 8 L CB -1.301 40.765 42.059 0.012 0.000 0.913 8 L HN 0.326 nan 8.230 nan 0.000 0.440 9 A N 0.084 123.000 122.820 0.160 0.000 2.070 9 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 9 A C 2.291 179.843 177.584 -0.052 0.000 1.159 9 A CA 0.951 52.993 52.037 0.008 0.000 0.656 9 A CB -0.515 18.442 19.000 -0.072 0.000 0.800 9 A HN 0.411 nan 8.150 nan 0.000 0.453 10 L N -0.738 120.476 121.223 -0.015 0.000 2.265 10 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 10 L C 2.095 178.947 176.870 -0.030 0.000 1.117 10 L CA 0.641 55.463 54.840 -0.030 0.000 0.782 10 L CB -0.601 41.448 42.059 -0.018 0.000 0.914 10 L HN 0.395 nan 8.230 nan 0.000 0.441 11 L N -0.149 121.072 121.223 -0.003 0.000 2.362 11 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 11 L C 0.711 177.558 176.870 -0.039 0.000 1.134 11 L CA 0.534 55.373 54.840 -0.001 0.000 0.807 11 L CB -0.158 41.940 42.059 0.065 0.000 0.927 11 L HN 0.234 nan 8.230 nan 0.000 0.447 12 L N 1.003 122.170 121.223 -0.093 0.000 2.264 12 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 12 L C -2.201 174.589 176.870 -0.134 0.000 1.039 12 L CA -1.972 52.779 54.840 -0.149 0.000 0.829 12 L CB 0.523 42.383 42.059 -0.332 0.000 1.211 12 L HN -0.208 nan 8.230 nan 0.000 0.427 13 P HA 0.111 nan 4.420 nan 0.000 0.268 13 P C -1.905 175.337 177.300 -0.097 0.000 1.204 13 P CA -1.141 61.909 63.100 -0.083 0.000 0.768 13 P CB 0.317 31.979 31.700 -0.064 0.000 0.842 14 P HA -0.102 nan 4.420 nan 0.000 0.221 14 P C 1.144 178.393 177.300 -0.085 0.000 1.150 14 P CA 0.943 63.987 63.100 -0.094 0.000 0.800 14 P CB 0.107 31.763 31.700 -0.073 0.000 0.787 15 V N 0.333 120.205 119.914 -0.071 0.000 2.453 15 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 15 V C 2.568 178.618 176.094 -0.073 0.000 1.048 15 V CA 2.358 64.619 62.300 -0.065 0.000 1.049 15 V CB -1.867 29.925 31.823 -0.051 0.000 0.672 15 V HN 0.168 nan 8.190 nan 0.000 0.457 16 T N 0.651 115.164 114.554 -0.070 0.000 2.746 16 T HA -0.130 4.221 4.350 -0.000 0.000 0.267 16 T C 1.925 176.570 174.700 -0.090 0.000 1.039 16 T CA 1.463 63.524 62.100 -0.064 0.000 1.142 16 T CB -0.282 68.561 68.868 -0.042 0.000 0.866 16 T HN 0.267 nan 8.240 nan 0.000 0.444 17 L N 0.712 121.872 121.223 -0.105 0.000 2.017 17 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 17 L C 3.120 179.885 176.870 -0.174 0.000 1.073 17 L CA 1.366 56.128 54.840 -0.130 0.000 0.745 17 L CB -0.804 41.153 42.059 -0.170 0.000 0.894 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 A N 0.060 122.797 122.820 -0.139 0.000 1.908 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 18 A C 2.515 179.999 177.584 -0.167 0.000 1.181 18 A CA 1.891 53.848 52.037 -0.134 0.000 0.627 18 A CB -0.686 18.258 19.000 -0.094 0.000 0.818 18 A HN 0.428 nan 8.150 nan 0.000 0.445 19 A N -0.895 121.832 122.820 -0.156 0.000 1.898 19 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 19 A C 2.107 179.538 177.584 -0.256 0.000 1.181 19 A CA 1.682 53.625 52.037 -0.157 0.000 0.620 19 A CB -0.571 18.365 19.000 -0.107 0.000 0.819 19 A HN 0.494 nan 8.150 nan 0.000 0.442 20 L N -0.210 120.801 121.223 -0.354 0.000 1.994 20 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 20 L C 2.533 178.706 176.870 -1.162 0.000 1.071 20 L CA 1.772 56.210 54.840 -0.669 0.000 0.745 20 L CB -0.690 41.003 42.059 -0.609 0.000 0.892 20 L HN 0.176 nan 8.230 nan 0.000 0.431 21 V N -0.102 119.286 119.914 -0.876 0.000 2.332 21 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 21 V C 2.251 178.170 176.094 -0.290 0.000 1.055 21 V CA 1.996 63.947 62.300 -0.583 0.000 1.038 21 V CB -0.691 30.979 31.823 -0.255 0.000 0.651 21 V HN 0.463 nan 8.190 nan 0.000 0.450 22 D N 0.203 120.460 120.400 -0.239 0.000 2.123 22 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 22 D C 2.425 178.669 176.300 -0.094 0.000 0.992 22 D CA 1.800 55.722 54.000 -0.130 0.000 0.833 22 D CB -0.378 40.357 40.800 -0.108 0.000 0.954 22 D HN 0.612 nan 8.370 nan 0.000 0.455 23 S N -0.301 115.307 115.700 -0.154 0.000 2.383 23 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 23 S C 1.950 176.616 174.600 0.111 0.000 1.026 23 S CA 0.553 58.726 58.200 -0.045 0.000 0.981 23 S CB -0.635 62.531 63.200 -0.057 0.000 0.818 23 S HN 0.263 nan 8.310 nan 0.000 0.472 24 W N 1.729 123.029 121.300 -0.001 0.000 2.381 24 W HA 0.258 4.918 4.660 -0.000 0.000 0.301 24 W C 2.245 178.742 176.519 -0.037 0.000 1.205 24 W CA -0.262 57.074 57.345 -0.015 0.000 1.285 24 W CB -1.344 28.113 29.460 -0.006 0.000 1.133 24 W HN 0.327 nan 8.180 nan 0.000 0.521 25 L N -0.083 121.244 121.223 0.173 0.000 2.093 25 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 25 L C 2.748 179.644 176.870 0.044 0.000 1.085 25 L CA 1.364 56.243 54.840 0.065 0.000 0.755 25 L CB -0.784 41.279 42.059 0.006 0.000 0.904 25 L HN -0.076 nan 8.230 nan 0.000 0.435 26 R N 0.394 120.919 120.500 0.042 0.000 2.092 26 R HA -0.214 4.126 4.340 -0.000 0.000 0.231 26 R C 2.226 178.551 176.300 0.041 0.000 1.119 26 R CA 1.648 57.766 56.100 0.029 0.000 0.970 26 R CB -0.112 30.200 30.300 0.020 0.000 0.864 26 R HN 0.378 nan 8.270 nan 0.000 0.440 27 E N 0.106 120.347 120.200 0.068 0.000 2.085 27 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 27 E C 1.131 177.753 176.600 0.038 0.000 0.994 27 E CA 1.842 58.276 56.400 0.058 0.000 0.801 27 E CB -0.086 29.662 29.700 0.081 0.000 0.743 27 E HN 0.263 nan 8.360 nan 0.000 0.453 28 D N -1.071 119.353 120.400 0.039 0.000 2.323 28 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 28 D C -0.563 175.752 176.300 0.025 0.000 0.973 28 D CA 0.301 54.315 54.000 0.023 0.000 0.874 28 D CB 0.347 41.155 40.800 0.014 0.000 0.930 28 D HN 0.068 nan 8.370 nan 0.000 0.521 29 C N 1.346 120.660 119.300 0.023 0.000 3.452 29 C HA 0.374 4.834 4.460 -0.000 0.000 0.251 29 C C -1.769 173.227 174.990 0.009 0.000 1.160 29 C CA -1.128 57.900 59.018 0.017 0.000 1.328 29 C CB 0.436 28.180 27.740 0.006 0.000 1.819 29 C HN 0.132 nan 8.230 nan 0.000 0.543 30 P HA 0.163 nan 4.420 nan 0.000 0.229 30 P C 0.857 178.157 177.300 -0.000 0.000 1.160 30 P CA 1.277 64.384 63.100 0.012 0.000 0.777 30 P CB 0.583 32.297 31.700 0.022 0.000 0.814 31 G N -0.286 108.508 108.800 -0.011 0.000 3.359 31 G HA2 0.452 4.412 3.960 -0.000 0.000 0.187 31 G HA3 0.452 4.412 3.960 -0.000 0.000 0.187 31 G C -0.832 174.002 174.900 -0.111 0.000 1.294 31 G CA -0.522 44.555 45.100 -0.040 0.000 0.769 31 G HN 0.036 nan 8.290 nan 0.000 0.733 32 L N 1.496 122.583 121.223 -0.228 0.000 2.380 32 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 32 L C -0.092 176.478 176.870 -0.500 0.000 1.138 32 L CA -0.527 54.048 54.840 -0.443 0.000 0.832 32 L CB 0.900 42.508 42.059 -0.753 0.000 1.124 32 L HN 0.380 nan 8.230 nan 0.000 0.454 33 N N 1.663 120.175 118.700 -0.314 0.000 3.083 33 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 33 N C 0.589 176.026 175.510 -0.121 0.000 1.163 33 N CA -0.125 52.836 53.050 -0.148 0.000 1.060 33 N CB 0.066 38.535 38.487 -0.030 0.000 1.345 33 N HN 0.374 nan 8.380 nan 0.000 0.515 34 Y N 1.189 121.504 120.300 0.024 0.000 2.151 34 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 34 Y C 2.277 178.190 175.900 0.022 0.000 1.166 34 Y CA 1.591 59.702 58.100 0.018 0.000 1.163 34 Y CB -0.387 38.082 38.460 0.014 0.000 0.974 34 Y HN 0.561 nan 8.280 nan 0.000 0.511 35 A N 0.265 123.195 122.820 0.183 0.000 2.070 35 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 35 A C 2.407 180.048 177.584 0.096 0.000 1.159 35 A CA 1.332 53.443 52.037 0.122 0.000 0.656 35 A CB -1.092 17.973 19.000 0.107 0.000 0.800 35 A HN 0.449 nan 8.150 nan 0.000 0.453 36 A N 0.064 122.937 122.820 0.088 0.000 1.978 36 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 36 A C 2.018 179.613 177.584 0.019 0.000 1.170 36 A CA 1.495 53.583 52.037 0.084 0.000 0.636 36 A CB -0.552 18.490 19.000 0.070 0.000 0.810 36 A HN 0.516 nan 8.150 nan 0.000 0.448 37 L N -0.537 120.699 121.223 0.021 0.000 2.275 37 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 37 L C 2.254 179.136 176.870 0.021 0.000 1.119 37 L CA 0.557 55.402 54.840 0.008 0.000 0.790 37 L CB -0.450 41.627 42.059 0.029 0.000 0.919 37 L HN 0.258 nan 8.230 nan 0.000 0.443 38 V N -0.670 119.269 119.914 0.041 0.000 2.407 38 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 38 V C 2.547 178.663 176.094 0.036 0.000 1.041 38 V CA 1.865 64.189 62.300 0.040 0.000 1.040 38 V CB -0.215 31.637 31.823 0.050 0.000 0.671 38 V HN 0.576 nan 8.190 nan 0.000 0.455 39 S N -0.483 115.246 115.700 0.048 0.000 2.439 39 S HA 0.330 4.800 4.470 -0.000 0.000 0.224 39 S C 1.351 175.973 174.600 0.038 0.000 1.029 39 S CA 0.633 58.864 58.200 0.052 0.000 0.946 39 S CB 0.056 63.304 63.200 0.080 0.000 0.797 39 S HN 1.216 nan 8.310 nan 0.000 0.504 40 G N 1.158 109.965 108.800 0.011 0.000 2.750 40 G HA2 0.116 4.076 3.960 -0.000 0.000 0.228 40 G HA3 0.116 4.076 3.960 -0.000 0.000 0.228 40 G C 0.379 175.277 174.900 -0.003 0.000 1.367 40 G CA -0.171 44.908 45.100 -0.035 0.000 0.871 40 G HN 1.399 nan 8.290 nan 0.000 0.560 41 A N -0.025 122.781 122.820 -0.022 0.000 2.503 41 A HA 0.712 5.032 4.320 -0.000 0.000 0.263 41 A C 1.506 179.142 177.584 0.087 0.000 1.258 41 A CA 1.383 53.478 52.037 0.097 0.000 0.936 41 A CB -0.256 18.734 19.000 -0.018 0.000 1.070 41 A HN 2.395 nan 8.150 nan 0.000 0.522 42 G N 1.291 110.116 108.800 0.042 0.000 2.321 42 G HA2 0.381 4.341 3.960 -0.000 0.000 0.237 42 G HA3 0.381 4.341 3.960 -0.000 0.000 0.237 42 G C -2.710 172.196 174.900 0.010 0.000 1.282 42 G CA -0.523 44.588 45.100 0.018 0.000 0.886 42 G HN 0.175 nan 8.290 nan 0.000 0.528 43 P HA 0.168 nan 4.420 nan 0.000 0.264 43 P C -0.227 177.035 177.300 -0.064 0.000 1.193 43 P CA 0.281 63.362 63.100 -0.031 0.000 0.763 43 P CB 1.043 32.724 31.700 -0.032 0.000 0.810 44 S N 2.181 117.825 115.700 -0.094 0.000 2.697 44 S HA 0.652 5.122 4.470 -0.000 0.000 0.289 44 S C -0.991 173.471 174.600 -0.230 0.000 1.149 44 S CA -0.727 57.383 58.200 -0.151 0.000 0.850 44 S CB 1.621 64.756 63.200 -0.108 0.000 1.151 44 S HN 0.316 nan 8.310 nan 0.000 0.491 45 Q N -0.004 119.570 119.800 -0.376 0.000 2.379 45 Q HA 0.807 5.147 4.340 -0.000 0.000 0.278 45 Q C -1.367 174.351 176.000 -0.470 0.000 1.068 45 Q CA -0.582 54.927 55.803 -0.491 0.000 0.816 45 Q CB 2.236 30.472 28.738 -0.838 0.000 1.387 45 Q HN 0.824 nan 8.270 nan 0.000 0.413 46 A N 0.811 123.543 122.820 -0.146 0.000 2.449 46 A HA 0.914 5.234 4.320 -0.000 0.000 0.302 46 A C -1.330 176.405 177.584 0.251 0.000 1.048 46 A CA -0.575 51.538 52.037 0.126 0.000 0.708 46 A CB 1.454 20.470 19.000 0.027 0.000 1.274 46 A HN 0.721 nan 8.150 nan 0.000 0.410 47 A N 1.262 124.283 122.820 0.335 0.000 2.290 47 A HA 0.628 4.948 4.320 -0.000 0.000 0.310 47 A C -0.588 176.902 177.584 -0.158 0.000 1.202 47 A CA -0.410 51.607 52.037 -0.032 0.000 0.837 47 A CB 0.440 19.291 19.000 -0.249 0.000 1.139 47 A HN 1.539 nan 8.150 nan 0.000 0.509 48 L N 2.713 123.754 121.223 -0.304 0.000 2.265 48 L HA 0.650 4.990 4.340 -0.000 0.000 0.288 48 L C -1.282 175.451 176.870 -0.227 0.000 1.058 48 L CA -0.153 54.593 54.840 -0.157 0.000 0.809 48 L CB 0.120 42.028 42.059 -0.252 0.000 1.179 48 L HN 0.671 nan 8.230 nan 0.000 0.429 49 W N 4.537 125.953 121.300 0.193 0.000 2.573 49 W HA 0.740 5.400 4.660 0.000 0.000 0.326 49 W C -0.271 176.406 176.519 0.263 0.000 1.049 49 W CA -0.823 56.633 57.345 0.185 0.000 1.220 49 W CB 1.820 31.351 29.460 0.118 0.000 1.373 49 W HN 0.707 nan 8.180 nan 0.000 0.507 50 A N 3.064 126.133 122.820 0.415 0.000 2.260 50 A HA 0.473 4.793 4.320 -0.000 0.000 0.308 50 A C 0.308 177.911 177.584 0.032 0.000 1.254 50 A CA -0.577 51.522 52.037 0.104 0.000 0.874 50 A CB 0.611 19.687 19.000 0.127 0.000 1.153 50 A HN 0.846 nan 8.150 nan 0.000 0.527 51 K N 1.023 121.354 120.400 -0.115 0.000 2.374 51 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 51 K C -0.176 176.365 176.600 -0.098 0.000 1.040 51 K CA 0.281 56.534 56.287 -0.057 0.000 1.085 51 K CB 0.761 33.243 32.500 -0.030 0.000 0.873 51 K HN 0.545 nan 8.250 nan 0.000 0.539 52 S N 1.805 117.400 115.700 -0.176 0.000 2.536 52 S HA 0.446 4.916 4.470 -0.000 0.000 0.298 52 S C -2.668 171.873 174.600 -0.098 0.000 1.083 52 S CA -1.393 56.726 58.200 -0.135 0.000 0.995 52 S CB 1.912 65.006 63.200 -0.176 0.000 1.058 52 S HN -0.022 nan 8.310 nan 0.000 0.488 53 P HA 0.606 nan 4.420 nan 0.000 0.276 53 P C 0.306 177.595 177.300 -0.018 0.000 1.244 53 P CA 0.092 63.179 63.100 -0.023 0.000 0.801 53 P CB 0.902 32.597 31.700 -0.009 0.000 1.006 54 G N -0.566 108.236 108.800 0.004 0.000 2.347 54 G HA2 0.198 4.158 3.960 -0.000 0.000 0.224 54 G HA3 0.198 4.158 3.960 -0.000 0.000 0.224 54 G C -1.843 173.079 174.900 0.037 0.000 1.318 54 G CA -0.440 44.671 45.100 0.019 0.000 1.016 54 G HN 0.468 nan 8.290 nan 0.000 0.469 55 V N 0.811 120.756 119.914 0.053 0.000 2.588 55 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 55 V C -0.238 175.915 176.094 0.098 0.000 1.042 55 V CA -0.658 61.675 62.300 0.055 0.000 0.877 55 V CB 1.530 33.370 31.823 0.028 0.000 0.996 55 V HN 0.908 nan 8.190 nan 0.000 0.425 56 L N 5.007 126.290 121.223 0.100 0.000 2.361 56 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 56 L C 0.220 177.116 176.870 0.042 0.000 1.113 56 L CA 0.588 55.502 54.840 0.124 0.000 0.849 56 L CB 0.395 42.507 42.059 0.089 0.000 1.155 56 L HN 0.864 nan 8.230 nan 0.000 0.452 57 A N 3.370 126.235 122.820 0.075 0.000 2.520 57 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 57 A C 0.330 178.014 177.584 0.166 0.000 1.051 57 A CA 0.101 52.188 52.037 0.082 0.000 0.690 57 A CB 1.457 20.496 19.000 0.065 0.000 1.281 57 A HN 1.543 nan 8.150 nan 0.000 0.402 58 G N 0.528 109.509 108.800 0.302 0.000 2.183 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.168 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.168 58 G C 0.677 175.717 174.900 0.233 0.000 1.008 58 G CA 0.491 45.841 45.100 0.416 0.000 0.677 58 G HN 0.739 nan 8.290 nan 0.000 0.498 59 Q N 0.117 119.855 119.800 -0.104 0.000 2.096 59 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 59 Q C -0.320 175.671 176.000 -0.015 0.000 0.993 59 Q CA 2.231 57.820 55.803 -0.356 0.000 0.862 59 Q CB -0.555 27.554 28.738 -1.048 0.000 0.915 59 Q HN 0.521 nan 8.270 nan 0.000 0.416 60 P HA -0.151 nan 4.420 nan 0.000 0.218 60 P C 0.674 177.831 177.300 -0.239 0.000 1.149 60 P CA 1.275 64.203 63.100 -0.287 0.000 0.817 60 P CB -0.137 31.188 31.700 -0.624 0.000 0.785 61 F N -2.109 117.866 119.950 0.042 0.000 2.163 61 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 61 F C 2.334 178.289 175.800 0.259 0.000 1.094 61 F CA 0.788 58.880 58.000 0.153 0.000 1.290 61 F CB -1.223 37.911 39.000 0.224 0.000 1.017 61 F HN -0.185 nan 8.300 nan 0.000 0.483 62 F N 1.528 121.694 119.950 0.361 0.000 2.095 62 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 62 F C 2.072 178.093 175.800 0.369 0.000 1.104 62 F CA 1.723 59.939 58.000 0.360 0.000 1.232 62 F CB -0.355 38.932 39.000 0.479 0.000 0.987 62 F HN -0.126 nan 8.300 nan 0.000 0.475 63 D N 0.447 121.223 120.400 0.627 0.000 2.117 63 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 63 D C 2.346 178.777 176.300 0.220 0.000 0.987 63 D CA 1.479 55.744 54.000 0.442 0.000 0.829 63 D CB -0.705 40.308 40.800 0.355 0.000 0.961 63 D HN 0.387 nan 8.370 nan 0.000 0.460 64 A N 0.449 123.348 122.820 0.131 0.000 1.933 64 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 64 A C 2.356 179.944 177.584 0.007 0.000 1.175 64 A CA 0.844 52.904 52.037 0.037 0.000 0.628 64 A CB -0.691 18.299 19.000 -0.017 0.000 0.814 64 A HN 0.189 nan 8.150 nan 0.000 0.444 65 I N -1.789 118.772 120.570 -0.015 0.000 2.127 65 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 65 I C 2.270 178.225 176.117 -0.270 0.000 1.075 65 I CA 1.623 62.813 61.300 -0.183 0.000 1.334 65 I CB -0.366 37.434 38.000 -0.333 0.000 1.040 65 I HN 0.350 nan 8.210 nan 0.000 0.405 66 F N 0.209 120.104 119.950 -0.091 0.000 2.259 66 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 66 F C 2.644 178.407 175.800 -0.062 0.000 1.088 66 F CA 1.192 59.128 58.000 -0.107 0.000 1.358 66 F CB -0.586 38.326 39.000 -0.146 0.000 1.040 66 F HN -0.030 nan 8.300 nan 0.000 0.505 67 T N -0.721 113.908 114.554 0.125 0.000 2.746 67 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 67 T C 1.916 176.627 174.700 0.019 0.000 1.039 67 T CA 1.101 63.239 62.100 0.063 0.000 1.142 67 T CB -0.217 68.680 68.868 0.047 0.000 0.866 67 T HN 0.134 nan 8.240 nan 0.000 0.444 68 Q N 0.528 120.321 119.800 -0.011 0.000 2.291 68 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 68 Q C 1.712 177.693 176.000 -0.032 0.000 0.976 68 Q CA 0.873 56.656 55.803 -0.034 0.000 0.875 68 Q CB -0.301 28.401 28.738 -0.060 0.000 0.927 68 Q HN 0.507 nan 8.270 nan 0.000 0.450 69 L N 0.564 121.775 121.223 -0.020 0.000 2.818 69 L HA 0.159 4.499 4.340 -0.000 0.000 0.243 69 L C -0.248 176.620 176.870 -0.003 0.000 1.185 69 L CA -0.294 54.533 54.840 -0.022 0.000 0.988 69 L CB 0.020 42.062 42.059 -0.028 0.000 1.292 69 L HN 0.104 nan 8.230 nan 0.000 0.519 70 N N -0.348 118.358 118.700 0.011 0.000 2.740 70 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 70 N C -0.465 175.051 175.510 0.009 0.000 1.062 70 N CA 0.633 53.687 53.050 0.007 0.000 0.704 70 N CB -1.768 36.715 38.487 -0.006 0.000 0.968 70 N HN 0.304 nan 8.380 nan 0.000 0.547 71 C N 0.202 119.529 119.300 0.045 0.000 2.667 71 C HA 0.570 5.030 4.460 -0.000 0.000 0.323 71 C C 0.504 175.495 174.990 0.002 0.000 1.214 71 C CA -0.696 58.327 59.018 0.008 0.000 1.721 71 C CB 2.092 29.849 27.740 0.027 0.000 2.275 71 C HN 0.276 nan 8.230 nan 0.000 0.491 72 Q N 0.558 120.316 119.800 -0.070 0.000 2.345 72 Q HA 0.778 5.118 4.340 -0.000 0.000 0.268 72 Q C -1.142 174.775 176.000 -0.138 0.000 1.054 72 Q CA -0.425 55.343 55.803 -0.058 0.000 0.835 72 Q CB 1.764 30.474 28.738 -0.047 0.000 1.339 72 Q HN 0.528 nan 8.270 nan 0.000 0.447 73 V N 1.057 120.905 119.914 -0.110 0.000 2.540 73 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 73 V C -0.754 175.160 176.094 -0.300 0.000 1.035 73 V CA -0.751 61.387 62.300 -0.269 0.000 0.873 73 V CB 2.069 33.769 31.823 -0.205 0.000 0.992 73 V HN 0.741 nan 8.190 nan 0.000 0.428 74 S N 3.614 119.047 115.700 -0.446 0.000 2.474 74 S HA 0.527 4.997 4.470 -0.000 0.000 0.321 74 S C -1.037 173.123 174.600 -0.733 0.000 1.080 74 S CA -0.537 57.453 58.200 -0.350 0.000 1.106 74 S CB 0.644 63.765 63.200 -0.130 0.000 0.984 74 S HN 0.626 nan 8.310 nan 0.000 0.464 75 W N 2.704 123.822 121.300 -0.303 0.000 2.365 75 W HA 0.437 5.097 4.660 0.000 0.000 0.316 75 W C 0.191 176.606 176.519 -0.173 0.000 1.164 75 W CA -0.801 56.329 57.345 -0.359 0.000 1.204 75 W CB 0.313 29.664 29.460 -0.182 0.000 1.213 75 W HN 0.647 nan 8.180 nan 0.000 0.539 76 F N 1.633 121.679 119.950 0.161 0.000 2.721 76 F HA 0.354 4.881 4.527 -0.000 0.000 0.301 76 F C 0.346 176.201 175.800 0.093 0.000 1.096 76 F CA -0.416 57.629 58.000 0.075 0.000 1.308 76 F CB -0.496 38.499 39.000 -0.008 0.000 1.086 76 F HN -0.045 nan 8.300 nan 0.000 0.587 77 L N 1.555 122.944 121.223 0.276 0.000 2.408 77 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 77 L C -2.428 174.497 176.870 0.091 0.000 0.986 77 L CA -2.122 52.818 54.840 0.167 0.000 0.820 77 L CB 2.539 44.688 42.059 0.151 0.000 1.303 77 L HN -0.306 nan 8.230 nan 0.000 0.411 78 P HA 0.054 nan 4.420 nan 0.000 0.272 78 P C -0.675 176.564 177.300 -0.102 0.000 1.230 78 P CA -0.397 62.680 63.100 -0.038 0.000 0.788 78 P CB 0.662 32.353 31.700 -0.015 0.000 0.949 79 E N 0.794 120.890 120.200 -0.173 0.000 2.502 79 E HA 0.235 4.585 4.350 -0.000 0.000 0.261 79 E C 1.334 177.878 176.600 -0.093 0.000 0.974 79 E CA 1.608 57.904 56.400 -0.173 0.000 0.936 79 E CB -0.740 28.868 29.700 -0.153 0.000 0.926 79 E HN 0.766 nan 8.360 nan 0.000 0.459 80 G N 2.945 111.700 108.800 -0.075 0.000 2.179 80 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 80 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 80 G C 0.296 175.184 174.900 -0.020 0.000 0.977 80 G CA 0.301 45.371 45.100 -0.050 0.000 0.641 80 G HN 0.599 nan 8.290 nan 0.000 0.533 81 S N 1.191 116.886 115.700 -0.008 0.000 2.579 81 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 81 S C 0.650 175.270 174.600 0.033 0.000 1.345 81 S CA -0.325 57.886 58.200 0.017 0.000 1.031 81 S CB 0.905 64.125 63.200 0.033 0.000 0.892 81 S HN 0.345 nan 8.310 nan 0.000 0.529 82 K N 1.898 122.318 120.400 0.034 0.000 2.401 82 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 82 K C -0.474 176.159 176.600 0.055 0.000 1.018 82 K CA 0.148 56.458 56.287 0.038 0.000 0.981 82 K CB 0.053 32.571 32.500 0.030 0.000 0.933 82 K HN 0.473 nan 8.250 nan 0.000 0.477 83 L N 2.563 123.820 121.223 0.057 0.000 2.282 83 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 83 L C -0.392 176.502 176.870 0.041 0.000 1.033 83 L CA -1.008 53.871 54.840 0.064 0.000 0.807 83 L CB 1.442 43.541 42.059 0.065 0.000 1.209 83 L HN 0.134 nan 8.230 nan 0.000 0.423 84 V N 4.623 124.568 119.914 0.051 0.000 2.349 84 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 84 V C -1.985 174.140 176.094 0.051 0.000 1.014 84 V CA -1.468 60.856 62.300 0.040 0.000 0.826 84 V CB 1.379 33.227 31.823 0.040 0.000 1.009 84 V HN 0.602 nan 8.190 nan 0.000 0.431 85 P HA 0.248 nan 4.420 nan 0.000 0.274 85 P C -0.545 176.784 177.300 0.048 0.000 1.231 85 P CA -0.123 63.004 63.100 0.044 0.000 0.790 85 P CB 1.384 33.087 31.700 0.006 0.000 0.951 86 V N 1.698 121.650 119.914 0.064 0.000 2.406 86 V HA 0.488 4.608 4.120 -0.000 0.000 0.272 86 V C 0.613 176.852 176.094 0.242 0.000 1.043 86 V CA -0.391 61.980 62.300 0.119 0.000 0.915 86 V CB 0.440 32.287 31.823 0.040 0.000 0.988 86 V HN 0.765 nan 8.190 nan 0.000 0.466 87 A N 5.528 128.526 122.820 0.298 0.000 2.331 87 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 87 A C -0.003 177.760 177.584 0.300 0.000 1.138 87 A CA -0.801 51.404 52.037 0.280 0.000 0.790 87 A CB 0.785 19.892 19.000 0.177 0.000 1.206 87 A HN 0.794 nan 8.150 nan 0.000 0.470 88 R N 2.280 122.839 120.500 0.098 0.000 2.248 88 R HA 0.346 4.686 4.340 -0.000 0.000 0.328 88 R C 0.466 176.749 176.300 -0.029 0.000 1.067 88 R CA 0.329 56.196 56.100 -0.388 0.000 0.924 88 R CB 0.554 30.482 30.300 -0.620 0.000 1.013 88 R HN 0.779 nan 8.270 nan 0.000 0.454 89 V N 0.823 120.695 119.914 -0.071 0.000 3.572 89 V HA 0.543 4.663 4.120 -0.000 0.000 0.260 89 V C 0.252 176.180 176.094 -0.277 0.000 1.324 89 V CA 0.574 62.897 62.300 0.038 0.000 1.068 89 V CB 0.338 32.254 31.823 0.154 0.000 0.837 89 V HN 0.672 nan 8.190 nan 0.000 0.450 90 A N -0.017 122.411 122.820 -0.654 0.000 2.599 90 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 90 A C -1.308 175.711 177.584 -0.942 0.000 1.101 90 A CA -0.376 50.901 52.037 -1.266 0.000 0.674 90 A CB 1.675 19.813 19.000 -1.436 0.000 1.277 90 A HN 0.369 nan 8.150 nan 0.000 0.419 91 E N 0.302 119.964 120.200 -0.896 0.000 2.266 91 E HA 0.650 5.000 4.350 -0.000 0.000 0.268 91 E C -1.774 174.591 176.600 -0.391 0.000 0.879 91 E CA -0.590 55.601 56.400 -0.348 0.000 0.762 91 E CB 2.067 31.766 29.700 -0.002 0.000 1.199 91 E HN 0.501 nan 8.360 nan 0.000 0.422 92 V N 4.175 123.907 119.914 -0.304 0.000 2.540 92 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 92 V C -0.325 175.586 176.094 -0.305 0.000 1.035 92 V CA -0.756 61.301 62.300 -0.405 0.000 0.873 92 V CB 1.665 33.084 31.823 -0.672 0.000 0.992 92 V HN 0.678 nan 8.190 nan 0.000 0.428 93 R N 2.189 122.531 120.500 -0.264 0.000 2.670 93 R HA 0.873 5.213 4.340 -0.000 0.000 0.289 93 R C 0.078 176.281 176.300 -0.163 0.000 0.965 93 R CA -0.362 55.624 56.100 -0.190 0.000 0.899 93 R CB 2.304 32.526 30.300 -0.130 0.000 1.173 93 R HN 1.055 nan 8.270 nan 0.000 0.456 94 G N 2.085 110.807 108.800 -0.130 0.000 2.327 94 G HA2 0.151 4.111 3.960 -0.000 0.000 0.291 94 G HA3 0.151 4.111 3.960 -0.000 0.000 0.291 94 G C -3.149 171.713 174.900 -0.063 0.000 1.290 94 G CA -1.011 44.038 45.100 -0.085 0.000 0.857 94 G HN 0.280 nan 8.290 nan 0.000 0.520 95 P HA 0.370 nan 4.420 nan 0.000 0.268 95 P C 0.984 178.292 177.300 0.013 0.000 1.205 95 P CA 0.724 63.838 63.100 0.023 0.000 0.771 95 P CB 1.195 32.942 31.700 0.078 0.000 0.858 96 A N 4.043 126.912 122.820 0.081 0.000 1.892 96 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 96 A C 1.974 179.612 177.584 0.091 0.000 1.188 96 A CA 2.063 54.139 52.037 0.065 0.000 0.631 96 A CB -1.799 17.244 19.000 0.072 0.000 0.822 96 A HN 0.788 nan 8.150 nan 0.000 0.447 97 H N -1.025 118.054 119.070 0.015 0.000 2.423 97 H HA -0.100 4.456 4.556 0.000 0.000 0.297 97 H C 2.134 177.484 175.328 0.036 0.000 1.075 97 H CA 1.633 57.695 56.048 0.023 0.000 1.342 97 H CB -1.315 28.455 29.762 0.013 0.000 1.395 97 H HN 0.434 nan 8.280 nan 0.000 0.530 98 C N 1.253 120.210 119.300 -0.571 0.000 2.446 98 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 98 C C 3.299 178.270 174.990 -0.031 0.000 1.275 98 C CA 0.430 59.242 59.018 -0.344 0.000 1.727 98 C CB -1.061 26.480 27.740 -0.332 0.000 2.010 98 C HN 0.449 nan 8.230 nan 0.000 0.486 99 L N 0.491 121.718 121.223 0.007 0.000 2.012 99 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 99 L C 2.489 179.466 176.870 0.178 0.000 1.073 99 L CA 1.575 56.483 54.840 0.114 0.000 0.748 99 L CB -0.624 41.420 42.059 -0.026 0.000 0.891 99 L HN 0.400 nan 8.230 nan 0.000 0.431 100 L N -0.984 120.294 121.223 0.092 0.000 2.240 100 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 100 L C 2.448 179.361 176.870 0.072 0.000 1.106 100 L CA 0.214 55.110 54.840 0.094 0.000 0.793 100 L CB -0.317 41.793 42.059 0.084 0.000 0.927 100 L HN 0.263 nan 8.230 nan 0.000 0.446 101 L N 0.401 121.649 121.223 0.042 0.000 2.093 101 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 101 L C 2.229 179.072 176.870 -0.045 0.000 1.085 101 L CA 1.967 56.809 54.840 0.003 0.000 0.755 101 L CB -0.878 41.167 42.059 -0.024 0.000 0.904 101 L HN 0.082 nan 8.230 nan 0.000 0.435 102 G N -1.422 107.335 108.800 -0.072 0.000 2.551 102 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 102 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 102 G C 1.366 176.097 174.900 -0.282 0.000 1.137 102 G CA 0.512 45.397 45.100 -0.359 0.000 0.798 102 G HN 0.535 nan 8.290 nan 0.000 0.536 103 E N 0.543 120.769 120.200 0.043 0.000 2.048 103 E HA -0.303 4.047 4.350 -0.000 0.000 0.202 103 E C 2.439 179.071 176.600 0.052 0.000 1.021 103 E CA 1.579 58.068 56.400 0.147 0.000 0.825 103 E CB -0.107 29.689 29.700 0.160 0.000 0.756 103 E HN 0.292 nan 8.360 nan 0.000 0.454 104 R N 0.185 120.698 120.500 0.021 0.000 2.066 104 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 104 R C 2.364 178.646 176.300 -0.030 0.000 1.131 104 R CA 1.623 57.732 56.100 0.016 0.000 0.955 104 R CB -0.763 29.544 30.300 0.011 0.000 0.851 104 R HN 0.172 nan 8.270 nan 0.000 0.432 105 V N 1.014 120.883 119.914 -0.075 0.000 2.324 105 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 105 V C 2.365 178.391 176.094 -0.114 0.000 1.060 105 V CA 2.098 64.336 62.300 -0.104 0.000 1.042 105 V CB -1.018 30.772 31.823 -0.055 0.000 0.650 105 V HN 0.569 nan 8.190 nan 0.000 0.450 106 A N -0.404 122.305 122.820 -0.185 0.000 1.898 106 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 106 A C 2.210 179.851 177.584 0.096 0.000 1.181 106 A CA 1.738 53.651 52.037 -0.207 0.000 0.620 106 A CB -0.501 18.051 19.000 -0.747 0.000 0.819 106 A HN 0.504 nan 8.150 nan 0.000 0.442 107 L N -0.285 121.018 121.223 0.134 0.000 2.046 107 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 107 L C 2.322 179.286 176.870 0.157 0.000 1.077 107 L CA 1.220 56.192 54.840 0.220 0.000 0.747 107 L CB -0.735 41.464 42.059 0.233 0.000 0.896 107 L HN 0.345 nan 8.230 nan 0.000 0.432 108 N N -0.388 118.345 118.700 0.054 0.000 2.104 108 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 108 N C 1.841 177.343 175.510 -0.014 0.000 1.024 108 N CA 1.946 54.984 53.050 -0.019 0.000 0.853 108 N CB -0.641 37.762 38.487 -0.141 0.000 1.008 108 N HN 0.288 nan 8.380 nan 0.000 0.424 109 T N 1.508 116.051 114.554 -0.019 0.000 2.701 109 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 109 T C 2.012 176.807 174.700 0.158 0.000 1.040 109 T CA 0.564 62.696 62.100 0.053 0.000 1.147 109 T CB -0.447 68.419 68.868 -0.003 0.000 0.865 109 T HN 0.054 nan 8.240 nan 0.000 0.426 110 L N 1.290 122.626 121.223 0.187 0.000 2.046 110 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 110 L C 2.644 179.623 176.870 0.182 0.000 1.077 110 L CA 1.766 56.675 54.840 0.114 0.000 0.747 110 L CB -0.934 41.062 42.059 -0.105 0.000 0.896 110 L HN 0.250 nan 8.230 nan 0.000 0.432 111 A N -0.646 122.346 122.820 0.288 0.000 1.908 111 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 111 A C 2.439 180.190 177.584 0.279 0.000 1.181 111 A CA 1.978 54.281 52.037 0.443 0.000 0.627 111 A CB -0.492 18.718 19.000 0.351 0.000 0.818 111 A HN 0.478 nan 8.150 nan 0.000 0.445 112 R N -1.674 118.950 120.500 0.206 0.000 2.075 112 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 112 R C 2.361 178.773 176.300 0.187 0.000 1.114 112 R CA 1.163 57.376 56.100 0.189 0.000 0.972 112 R CB -0.794 29.645 30.300 0.231 0.000 0.869 112 R HN 0.633 nan 8.270 nan 0.000 0.437 113 C N 0.329 119.734 119.300 0.176 0.000 2.413 113 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 113 C C 2.672 177.751 174.990 0.148 0.000 1.236 113 C CA 1.413 60.510 59.018 0.132 0.000 1.735 113 C CB -0.737 27.092 27.740 0.148 0.000 2.031 113 C HN 0.461 nan 8.230 nan 0.000 0.474 114 S N 0.225 116.046 115.700 0.201 0.000 2.383 114 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 114 S C 1.970 176.663 174.600 0.156 0.000 1.026 114 S CA 1.331 59.659 58.200 0.213 0.000 0.981 114 S CB -0.691 62.746 63.200 0.396 0.000 0.818 114 S HN 0.834 nan 8.310 nan 0.000 0.472 115 G N 1.686 110.578 108.800 0.154 0.000 2.418 115 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 115 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 115 G C 1.329 176.273 174.900 0.072 0.000 1.158 115 G CA 0.693 45.852 45.100 0.098 0.000 0.771 115 G HN 0.490 nan 8.290 nan 0.000 0.545 116 I N 1.249 121.864 120.570 0.076 0.000 2.233 116 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 116 I C 3.284 179.422 176.117 0.036 0.000 1.093 116 I CA 0.864 62.196 61.300 0.052 0.000 1.380 116 I CB -0.207 37.825 38.000 0.054 0.000 1.067 116 I HN 0.228 nan 8.210 nan 0.000 0.413 117 A N 0.283 123.125 122.820 0.037 0.000 1.940 117 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 117 A C 2.479 180.074 177.584 0.019 0.000 1.176 117 A CA 2.340 54.384 52.037 0.012 0.000 0.631 117 A CB -0.737 18.267 19.000 0.006 0.000 0.814 117 A HN 0.414 nan 8.150 nan 0.000 0.446 118 S N -0.037 115.685 115.700 0.036 0.000 2.368 118 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 118 S C 2.326 176.940 174.600 0.022 0.000 1.029 118 S CA 1.148 59.366 58.200 0.030 0.000 0.988 118 S CB -0.523 62.698 63.200 0.035 0.000 0.838 118 S HN 0.815 nan 8.310 nan 0.000 0.462 119 A N 1.808 124.643 122.820 0.024 0.000 1.902 119 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 119 A C 2.385 179.978 177.584 0.016 0.000 1.181 119 A CA 1.737 53.785 52.037 0.019 0.000 0.623 119 A CB -1.187 17.825 19.000 0.019 0.000 0.818 119 A HN 0.513 nan 8.150 nan 0.000 0.443 120 A N -0.088 122.741 122.820 0.014 0.000 1.883 120 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 120 A C 2.524 180.115 177.584 0.013 0.000 1.186 120 A CA 2.305 54.349 52.037 0.011 0.000 0.624 120 A CB -1.085 17.916 19.000 0.002 0.000 0.822 120 A HN 1.109 nan 8.150 nan 0.000 0.444 121 A N -0.310 122.515 122.820 0.009 0.000 1.933 121 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 121 A C 2.488 180.084 177.584 0.019 0.000 1.175 121 A CA 2.036 54.079 52.037 0.010 0.000 0.628 121 A CB -0.958 18.046 19.000 0.006 0.000 0.814 121 A HN 1.066 nan 8.150 nan 0.000 0.444 122 A N -0.110 122.722 122.820 0.019 0.000 1.902 122 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 122 A C 2.496 180.096 177.584 0.027 0.000 1.181 122 A CA 2.059 54.108 52.037 0.021 0.000 0.623 122 A CB -0.965 18.045 19.000 0.017 0.000 0.818 122 A HN 1.016 nan 8.150 nan 0.000 0.443 123 A N -0.620 122.216 122.820 0.027 0.000 1.898 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 123 A C 2.227 179.849 177.584 0.062 0.000 1.181 123 A CA 1.708 53.766 52.037 0.035 0.000 0.620 123 A CB -0.927 18.088 19.000 0.026 0.000 0.819 123 A HN 0.373 nan 8.150 nan 0.000 0.442 124 V N 0.237 120.187 119.914 0.061 0.000 2.343 124 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 124 V C 2.648 178.790 176.094 0.080 0.000 1.051 124 V CA 2.485 64.834 62.300 0.080 0.000 1.036 124 V CB -0.702 31.148 31.823 0.044 0.000 0.654 124 V HN 0.747 nan 8.190 nan 0.000 0.451 125 E N 0.962 121.194 120.200 0.054 0.000 2.077 125 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 125 E C 2.107 178.741 176.600 0.058 0.000 0.989 125 E CA 1.836 58.265 56.400 0.048 0.000 0.800 125 E CB -0.550 29.170 29.700 0.033 0.000 0.746 125 E HN 0.494 nan 8.360 nan 0.000 0.452 126 A N 0.879 123.732 122.820 0.055 0.000 1.902 126 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 126 A C 2.481 180.111 177.584 0.076 0.000 1.181 126 A CA 2.304 54.372 52.037 0.052 0.000 0.623 126 A CB -1.136 17.887 19.000 0.038 0.000 0.818 126 A HN 0.410 nan 8.150 nan 0.000 0.443 127 A N -0.413 122.475 122.820 0.113 0.000 1.877 127 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 127 A C 2.277 180.000 177.584 0.233 0.000 1.186 127 A CA 1.782 53.941 52.037 0.203 0.000 0.620 127 A CB -0.524 18.700 19.000 0.373 0.000 0.822 127 A HN 0.552 nan 8.150 nan 0.000 0.443 128 R N -0.599 120.002 120.500 0.169 0.000 2.081 128 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 128 R C 2.237 178.593 176.300 0.094 0.000 1.131 128 R CA 1.510 57.683 56.100 0.123 0.000 0.960 128 R CB -0.698 29.648 30.300 0.078 0.000 0.856 128 R HN 0.468 nan 8.270 nan 0.000 0.436 129 G N -0.234 108.612 108.800 0.076 0.000 2.462 129 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 129 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 129 G C 1.289 176.224 174.900 0.057 0.000 1.121 129 G CA 0.701 45.834 45.100 0.055 0.000 0.758 129 G HN 0.470 nan 8.290 nan 0.000 0.559 130 A N -0.316 122.551 122.820 0.078 0.000 2.238 130 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 130 A C 2.009 179.651 177.584 0.097 0.000 1.177 130 A CA 1.239 53.318 52.037 0.071 0.000 0.804 130 A CB -0.452 18.582 19.000 0.058 0.000 0.823 130 A HN 1.567 nan 8.150 nan 0.000 0.482 131 G N -2.529 106.338 108.800 0.112 0.000 2.143 131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 131 G C -0.164 174.838 174.900 0.170 0.000 0.991 131 G CA 0.282 45.445 45.100 0.104 0.000 0.689 131 G HN 0.699 nan 8.290 nan 0.000 0.522 132 W N 1.474 122.775 121.300 0.003 0.000 2.365 132 W HA 0.586 5.246 4.660 -0.000 0.000 0.316 132 W C 1.418 177.948 176.519 0.018 0.000 1.164 132 W CA 0.193 57.543 57.345 0.008 0.000 1.204 132 W CB 1.230 30.705 29.460 0.026 0.000 1.213 132 W HN 0.362 nan 8.180 nan 0.000 0.539 133 T N 1.635 115.931 114.554 -0.430 0.000 3.092 133 T HA 0.339 4.689 4.350 -0.000 0.000 0.258 133 T C 0.763 175.026 174.700 -0.729 0.000 1.031 133 T CA 0.083 61.932 62.100 -0.419 0.000 0.925 133 T CB -0.213 68.507 68.868 -0.247 0.000 1.036 133 T HN 0.448 nan 8.240 nan 0.000 0.544 134 G N 0.396 108.157 108.800 -1.732 0.000 2.588 134 G HA2 0.434 4.394 3.960 -0.000 0.000 0.278 134 G HA3 0.434 4.394 3.960 -0.000 0.000 0.278 134 G C -0.963 173.366 174.900 -0.951 0.000 1.307 134 G CA -0.808 43.223 45.100 -1.781 0.000 1.016 134 G HN 0.674 nan 8.290 nan 0.000 0.503 135 H N -1.424 117.326 119.070 -0.534 0.000 2.481 135 H HA 0.355 4.911 4.556 0.000 0.000 0.333 135 H C -0.462 174.975 175.328 0.182 0.000 1.066 135 H CA -1.044 54.940 56.048 -0.106 0.000 1.209 135 H CB 1.976 31.682 29.762 -0.094 0.000 1.445 135 H HN 0.160 nan 8.280 nan 0.000 0.488 136 V N 2.770 122.884 119.914 0.333 0.000 2.614 136 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 136 V C 0.400 176.549 176.094 0.091 0.000 1.049 136 V CA -0.065 62.371 62.300 0.227 0.000 1.038 136 V CB 0.782 32.708 31.823 0.171 0.000 0.980 136 V HN 0.889 nan 8.190 nan 0.000 0.481 137 A N 3.774 126.611 122.820 0.028 0.000 2.469 137 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 137 A C 0.193 177.789 177.584 0.019 0.000 1.098 137 A CA -0.065 51.959 52.037 -0.022 0.000 0.737 137 A CB 1.684 20.526 19.000 -0.262 0.000 1.312 137 A HN 0.972 nan 8.150 nan 0.000 0.414 138 G N -0.601 108.239 108.800 0.067 0.000 2.531 138 G HA2 0.650 4.610 3.960 -0.000 0.000 0.281 138 G HA3 0.650 4.610 3.960 -0.000 0.000 0.281 138 G C 0.119 175.087 174.900 0.112 0.000 1.382 138 G CA 0.334 45.476 45.100 0.070 0.000 1.045 138 G HN 1.584 nan 8.290 nan 0.000 0.533 139 T N -3.983 110.613 114.554 0.071 0.000 2.696 139 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 139 T C 0.504 175.209 174.700 0.008 0.000 1.095 139 T CA -0.826 61.312 62.100 0.062 0.000 1.026 139 T CB 1.777 70.671 68.868 0.043 0.000 1.390 139 T HN 0.285 nan 8.240 nan 0.000 0.513 140 R N -0.027 120.469 120.500 -0.007 0.000 2.335 140 R HA 0.202 4.542 4.340 -0.000 0.000 0.223 140 R C 0.249 176.531 176.300 -0.029 0.000 0.940 140 R CA 0.027 56.100 56.100 -0.044 0.000 1.086 140 R CB -0.104 30.173 30.300 -0.038 0.000 1.073 140 R HN 0.416 nan 8.270 nan 0.000 0.504 141 K N 1.552 121.945 120.400 -0.011 0.000 2.737 141 K HA 0.030 4.350 4.320 -0.000 0.000 0.251 141 K C -0.208 176.391 176.600 -0.001 0.000 1.280 141 K CA 0.037 56.322 56.287 -0.003 0.000 1.219 141 K CB 0.318 32.819 32.500 0.002 0.000 1.587 141 K HN 0.101 nan 8.250 nan 0.000 0.279 142 T N -2.757 111.793 114.554 -0.008 0.000 2.950 142 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 142 T C 0.341 175.061 174.700 0.033 0.000 1.035 142 T CA -0.935 61.170 62.100 0.009 0.000 1.028 142 T CB 1.531 70.382 68.868 -0.028 0.000 1.109 142 T HN -0.011 nan 8.240 nan 0.000 0.514 143 T N 3.945 118.545 114.554 0.078 0.000 2.817 143 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 143 T C -2.330 172.427 174.700 0.095 0.000 0.958 143 T CA -0.437 61.709 62.100 0.076 0.000 1.157 143 T CB -0.094 68.826 68.868 0.087 0.000 0.898 143 T HN 0.450 nan 8.240 nan 0.000 0.536 144 P HA 0.140 nan 4.420 nan 0.000 0.262 144 P C 1.131 178.495 177.300 0.107 0.000 1.182 144 P CA 0.970 64.107 63.100 0.063 0.000 0.761 144 P CB 0.189 31.912 31.700 0.038 0.000 0.795 145 G N 2.244 111.123 108.800 0.130 0.000 2.234 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 145 G C 0.474 175.569 174.900 0.325 0.000 0.987 145 G CA -0.033 45.184 45.100 0.196 0.000 0.625 145 G HN 0.519 nan 8.290 nan 0.000 0.532 146 F N 1.068 121.059 119.950 0.069 0.000 2.683 146 F HA 0.472 4.999 4.527 0.000 0.000 0.306 146 F C 1.906 177.722 175.800 0.027 0.000 1.102 146 F CA 0.146 58.181 58.000 0.059 0.000 1.244 146 F CB 0.060 39.041 39.000 -0.031 0.000 1.029 146 F HN 0.162 nan 8.300 nan 0.000 0.545 147 R N -0.127 120.400 120.500 0.046 0.000 2.081 147 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 147 R C 2.032 178.297 176.300 -0.059 0.000 1.131 147 R CA 1.825 57.879 56.100 -0.075 0.000 0.960 147 R CB -0.442 29.742 30.300 -0.195 0.000 0.856 147 R HN 0.384 nan 8.270 nan 0.000 0.436 148 L N 0.469 121.725 121.223 0.056 0.000 2.042 148 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 148 L C 2.095 178.997 176.870 0.052 0.000 1.076 148 L CA 1.570 56.527 54.840 0.196 0.000 0.749 148 L CB -0.311 41.895 42.059 0.246 0.000 0.893 148 L HN 0.044 nan 8.230 nan 0.000 0.432 149 V N -0.468 119.192 119.914 -0.424 0.000 2.307 149 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 149 V C 2.444 178.334 176.094 -0.340 0.000 1.045 149 V CA 2.012 63.833 62.300 -0.798 0.000 1.024 149 V CB -0.684 30.109 31.823 -1.718 0.000 0.651 149 V HN 0.496 nan 8.190 nan 0.000 0.449 150 E N -0.072 119.932 120.200 -0.327 0.000 2.072 150 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 150 E C 2.318 178.922 176.600 0.005 0.000 0.985 150 E CA 0.921 57.262 56.400 -0.098 0.000 0.801 150 E CB -0.154 29.524 29.700 -0.037 0.000 0.750 150 E HN 0.439 nan 8.360 nan 0.000 0.452 151 K N 0.540 120.968 120.400 0.046 0.000 2.057 151 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 151 K C 2.071 178.770 176.600 0.165 0.000 1.049 151 K CA 0.990 57.352 56.287 0.125 0.000 0.931 151 K CB -0.577 32.064 32.500 0.235 0.000 0.714 151 K HN 0.245 nan 8.250 nan 0.000 0.440 152 Y N 1.592 121.959 120.300 0.111 0.000 2.181 152 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 152 Y C 2.265 178.218 175.900 0.089 0.000 1.146 152 Y CA 1.906 60.088 58.100 0.137 0.000 1.164 152 Y CB -0.733 37.895 38.460 0.281 0.000 0.982 152 Y HN 0.094 nan 8.280 nan 0.000 0.515 153 G N 0.643 109.486 108.800 0.073 0.000 2.446 153 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 153 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 153 G C 1.710 176.569 174.900 -0.069 0.000 1.168 153 G CA 1.341 46.430 45.100 -0.019 0.000 0.771 153 G HN 0.470 nan 8.290 nan 0.000 0.551 154 L N -0.113 121.095 121.223 -0.026 0.000 2.013 154 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 154 L C 2.979 179.810 176.870 -0.064 0.000 1.073 154 L CA 0.874 55.700 54.840 -0.023 0.000 0.753 154 L CB -0.488 41.579 42.059 0.015 0.000 0.890 154 L HN 0.202 nan 8.230 nan 0.000 0.432 155 L N -1.054 120.111 121.223 -0.097 0.000 2.012 155 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 155 L C 2.539 179.291 176.870 -0.196 0.000 1.073 155 L CA 0.987 55.746 54.840 -0.135 0.000 0.748 155 L CB -0.583 41.393 42.059 -0.139 0.000 0.891 155 L HN 0.073 nan 8.230 nan 0.000 0.431 156 V N 0.194 119.920 119.914 -0.313 0.000 2.392 156 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 156 V C 2.426 178.438 176.094 -0.137 0.000 1.059 156 V CA 1.979 64.117 62.300 -0.270 0.000 1.051 156 V CB -1.163 30.457 31.823 -0.339 0.000 0.658 156 V HN 0.599 nan 8.190 nan 0.000 0.455 157 G N -1.129 107.611 108.800 -0.101 0.000 2.776 157 G HA2 0.277 4.237 3.960 -0.000 0.000 0.209 157 G HA3 0.277 4.237 3.960 -0.000 0.000 0.209 157 G C 1.248 176.121 174.900 -0.046 0.000 1.145 157 G CA 0.751 45.820 45.100 -0.052 0.000 0.791 157 G HN 1.020 nan 8.290 nan 0.000 0.530 158 G N -1.617 107.143 108.800 -0.067 0.000 2.157 158 G HA2 0.132 4.092 3.960 -0.000 0.000 0.239 158 G HA3 0.132 4.092 3.960 -0.000 0.000 0.239 158 G C 0.452 175.314 174.900 -0.063 0.000 0.982 158 G CA 0.286 45.346 45.100 -0.066 0.000 0.650 158 G HN 1.301 nan 8.290 nan 0.000 0.527 159 A N -0.066 122.728 122.820 -0.043 0.000 2.286 159 A HA 0.941 5.261 4.320 -0.000 0.000 0.286 159 A C 0.819 178.386 177.584 -0.028 0.000 1.097 159 A CA 0.693 52.717 52.037 -0.023 0.000 0.821 159 A CB 0.850 19.854 19.000 0.006 0.000 1.076 159 A HN 2.039 nan 8.150 nan 0.000 0.490 160 A N 0.729 123.544 122.820 -0.008 0.000 2.401 160 A HA 0.466 4.786 4.320 -0.000 0.000 0.259 160 A C 1.408 179.048 177.584 0.095 0.000 1.103 160 A CA 0.226 52.284 52.037 0.036 0.000 0.789 160 A CB -0.112 18.933 19.000 0.075 0.000 1.035 160 A HN 1.655 nan 8.150 nan 0.000 0.491 161 S N 1.926 117.699 115.700 0.121 0.000 2.368 161 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 161 S C 1.063 175.805 174.600 0.237 0.000 1.029 161 S CA 1.359 59.657 58.200 0.164 0.000 0.988 161 S CB -0.651 62.669 63.200 0.200 0.000 0.838 161 S HN 1.397 nan 8.310 nan 0.000 0.462 162 H N 1.503 120.634 119.070 0.101 0.000 1.452 162 H HA -0.192 4.364 4.556 -0.000 0.000 0.090 162 H C -0.448 174.944 175.328 0.107 0.000 0.900 162 H CA 1.073 57.176 56.048 0.093 0.000 1.901 162 H CB -1.058 28.750 29.762 0.077 0.000 2.257 162 H HN 0.487 nan 8.280 nan 0.000 0.961 163 R N 0.941 121.332 120.500 -0.181 0.000 2.446 163 R HA 0.051 4.391 4.340 -0.000 0.000 0.314 163 R C 0.480 176.798 176.300 0.031 0.000 1.003 163 R CA 0.779 56.804 56.100 -0.124 0.000 1.018 163 R CB -0.172 30.030 30.300 -0.162 0.000 0.945 163 R HN 0.427 nan 8.270 nan 0.000 0.419 164 Y N 2.430 122.715 120.300 -0.026 0.000 2.301 164 Y HA -0.064 4.486 4.550 0.000 0.000 0.295 164 Y C 0.351 176.257 175.900 0.010 0.000 1.126 164 Y CA 1.276 59.381 58.100 0.008 0.000 1.154 164 Y CB 0.634 39.103 38.460 0.016 0.000 1.075 164 Y HN 0.734 nan 8.280 nan 0.000 0.534 165 D N -2.413 118.094 120.400 0.177 0.000 2.759 165 D HA 0.132 4.772 4.640 -0.000 0.000 0.321 165 D C -0.083 176.256 176.300 0.065 0.000 1.267 165 D CA -0.529 53.533 54.000 0.104 0.000 0.933 165 D CB 0.111 41.029 40.800 0.198 0.000 1.431 165 D HN 0.044 nan 8.370 nan 0.000 0.504 166 L N -0.193 121.059 121.223 0.048 0.000 2.551 166 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 166 L C 1.898 178.783 176.870 0.025 0.000 1.153 166 L CA 1.252 56.110 54.840 0.030 0.000 0.851 166 L CB -0.270 41.809 42.059 0.033 0.000 0.959 166 L HN 0.705 nan 8.230 nan 0.000 0.451 167 G N -1.291 107.532 108.800 0.039 0.000 3.088 167 G HA2 0.082 4.042 3.960 -0.000 0.000 0.217 167 G HA3 0.082 4.042 3.960 -0.000 0.000 0.217 167 G C 1.339 176.250 174.900 0.019 0.000 1.159 167 G CA 0.482 45.598 45.100 0.027 0.000 0.760 167 G HN 0.406 nan 8.290 nan 0.000 0.550 168 G N 0.425 109.239 108.800 0.023 0.000 2.437 168 G HA2 0.372 4.332 3.960 -0.000 0.000 0.212 168 G HA3 0.372 4.332 3.960 -0.000 0.000 0.212 168 G C 0.455 175.347 174.900 -0.014 0.000 1.174 168 G CA 1.108 46.215 45.100 0.012 0.000 0.811 168 G HN 0.578 nan 8.290 nan 0.000 0.537 169 L N -2.108 119.096 121.223 -0.032 0.000 2.415 169 L HA 0.754 5.094 4.340 -0.000 0.000 0.256 169 L C -0.785 176.051 176.870 -0.058 0.000 1.010 169 L CA -1.673 53.138 54.840 -0.047 0.000 0.826 169 L CB 1.770 43.790 42.059 -0.066 0.000 1.405 169 L HN -0.188 nan 8.230 nan 0.000 0.410 170 V N 2.281 122.155 119.914 -0.067 0.000 2.372 170 V HA 0.393 4.513 4.120 -0.000 0.000 0.261 170 V C 0.339 176.359 176.094 -0.123 0.000 1.055 170 V CA 0.052 62.296 62.300 -0.092 0.000 0.930 170 V CB 0.543 32.314 31.823 -0.087 0.000 1.031 170 V HN 0.886 nan 8.190 nan 0.000 0.479 171 M N 7.345 126.854 119.600 -0.152 0.000 2.108 171 M HA 0.446 4.926 4.480 -0.000 0.000 0.354 171 M C -0.772 175.336 176.300 -0.321 0.000 1.229 171 M CA 0.261 55.464 55.300 -0.162 0.000 1.081 171 M CB 1.201 33.743 32.600 -0.097 0.000 1.606 171 M HN 0.334 nan 8.290 nan 0.000 0.467 172 V N 6.848 126.628 119.914 -0.222 0.000 2.333 172 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 172 V C 0.172 176.264 176.094 -0.002 0.000 1.028 172 V CA -0.587 61.584 62.300 -0.216 0.000 0.851 172 V CB 0.713 32.478 31.823 -0.098 0.000 1.000 172 V HN 0.829 nan 8.190 nan 0.000 0.456 173 K N 2.235 122.778 120.400 0.239 0.000 2.267 173 K HA 0.300 4.620 4.320 -0.000 0.000 0.236 173 K C 0.947 177.653 176.600 0.176 0.000 1.030 173 K CA -0.544 55.881 56.287 0.230 0.000 0.930 173 K CB 0.920 33.584 32.500 0.273 0.000 1.182 173 K HN 0.730 nan 8.250 nan 0.000 0.474 174 D N 0.589 121.047 120.400 0.096 0.000 2.157 174 D HA -0.287 4.353 4.640 -0.000 0.000 0.191 174 D C 0.925 177.242 176.300 0.029 0.000 1.004 174 D CA 1.844 55.876 54.000 0.053 0.000 0.854 174 D CB -0.492 40.327 40.800 0.032 0.000 0.936 174 D HN 0.357 nan 8.370 nan 0.000 0.446 175 N N 0.292 118.984 118.700 -0.012 0.000 2.166 175 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 175 N C 1.790 177.202 175.510 -0.164 0.000 1.019 175 N CA 1.244 54.223 53.050 -0.119 0.000 0.856 175 N CB -0.617 37.747 38.487 -0.205 0.000 0.993 175 N HN 0.526 nan 8.380 nan 0.000 0.426 176 H N -0.182 118.888 119.070 0.000 0.000 2.389 176 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 176 H C 2.084 177.410 175.328 -0.003 0.000 1.081 176 H CA 1.019 57.065 56.048 -0.002 0.000 1.345 176 H CB -0.122 29.638 29.762 -0.003 0.000 1.393 176 H HN -0.061 nan 8.280 nan 0.000 0.520 177 V N 0.082 120.064 119.914 0.113 0.000 2.295 177 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 177 V C 2.364 178.476 176.094 0.029 0.000 1.049 177 V CA 1.585 63.920 62.300 0.059 0.000 1.024 177 V CB -0.587 31.263 31.823 0.046 0.000 0.648 177 V HN 0.266 nan 8.190 nan 0.000 0.447 178 V N 0.295 120.216 119.914 0.013 0.000 2.295 178 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 178 V C 2.718 178.809 176.094 -0.005 0.000 1.049 178 V CA 2.133 64.432 62.300 -0.002 0.000 1.024 178 V CB -1.143 30.671 31.823 -0.016 0.000 0.648 178 V HN 0.563 nan 8.190 nan 0.000 0.447 179 A N -0.124 122.688 122.820 -0.013 0.000 1.902 179 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 179 A C 2.336 179.925 177.584 0.008 0.000 1.181 179 A CA 2.002 54.032 52.037 -0.011 0.000 0.623 179 A CB -0.705 18.276 19.000 -0.031 0.000 0.818 179 A HN 0.586 nan 8.150 nan 0.000 0.443 180 A N -1.979 120.855 122.820 0.025 0.000 2.066 180 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 180 A C 1.871 179.465 177.584 0.015 0.000 1.157 180 A CA 1.433 53.485 52.037 0.025 0.000 0.670 180 A CB -0.842 18.180 19.000 0.037 0.000 0.804 180 A HN 1.964 nan 8.150 nan 0.000 0.453 181 G N -2.735 106.073 108.800 0.013 0.000 2.132 181 G HA2 0.365 4.325 3.960 -0.000 0.000 0.228 181 G HA3 0.365 4.325 3.960 -0.000 0.000 0.228 181 G C 0.827 175.733 174.900 0.009 0.000 1.000 181 G CA 0.304 45.409 45.100 0.008 0.000 0.693 181 G HN 2.314 nan 8.290 nan 0.000 0.515 182 G N -2.967 105.841 108.800 0.012 0.000 2.337 182 G HA2 0.419 4.379 3.960 -0.000 0.000 0.310 182 G HA3 0.419 4.379 3.960 -0.000 0.000 0.310 182 G C 0.461 175.368 174.900 0.012 0.000 1.534 182 G CA 0.602 45.708 45.100 0.011 0.000 0.982 182 G HN 1.551 nan 8.290 nan 0.000 0.672 183 V N 0.240 120.159 119.914 0.008 0.000 2.295 183 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 183 V C 2.315 178.405 176.094 -0.006 0.000 1.049 183 V CA 3.171 65.473 62.300 0.003 0.000 1.024 183 V CB -0.328 31.494 31.823 -0.002 0.000 0.648 183 V HN 0.906 nan 8.190 nan 0.000 0.447 184 E N -0.321 119.876 120.200 -0.006 0.000 2.058 184 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 184 E C 2.313 178.908 176.600 -0.008 0.000 0.997 184 E CA 1.859 58.253 56.400 -0.010 0.000 0.801 184 E CB -0.111 29.586 29.700 -0.004 0.000 0.746 184 E HN 0.644 nan 8.360 nan 0.000 0.450 185 K N -0.054 120.345 120.400 -0.001 0.000 2.057 185 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 185 K C 2.162 178.763 176.600 0.001 0.000 1.049 185 K CA 1.067 57.354 56.287 0.001 0.000 0.931 185 K CB -0.148 32.355 32.500 0.005 0.000 0.714 185 K HN 0.093 nan 8.250 nan 0.000 0.440 186 A N 1.148 123.972 122.820 0.006 0.000 1.877 186 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 186 A C 2.336 179.912 177.584 -0.013 0.000 1.186 186 A CA 1.641 53.684 52.037 0.010 0.000 0.620 186 A CB -0.807 18.211 19.000 0.030 0.000 0.822 186 A HN 0.184 nan 8.150 nan 0.000 0.443 187 V N 0.231 120.131 119.914 -0.022 0.000 2.358 187 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 187 V C 2.483 178.553 176.094 -0.041 0.000 1.047 187 V CA 2.525 64.801 62.300 -0.040 0.000 1.035 187 V CB -0.695 31.100 31.823 -0.047 0.000 0.658 187 V HN 0.676 nan 8.190 nan 0.000 0.452 188 R N 0.048 120.530 120.500 -0.030 0.000 2.094 188 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 188 R C 2.265 178.547 176.300 -0.030 0.000 1.137 188 R CA 2.126 58.209 56.100 -0.029 0.000 0.943 188 R CB -0.713 29.576 30.300 -0.018 0.000 0.850 188 R HN 0.596 nan 8.270 nan 0.000 0.433 189 A N 0.557 123.364 122.820 -0.022 0.000 1.902 189 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 189 A C 2.372 179.937 177.584 -0.031 0.000 1.181 189 A CA 1.638 53.664 52.037 -0.019 0.000 0.623 189 A CB -0.734 18.264 19.000 -0.005 0.000 0.818 189 A HN 0.573 nan 8.150 nan 0.000 0.443 190 A N -0.101 122.694 122.820 -0.042 0.000 1.902 190 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 190 A C 2.250 179.795 177.584 -0.066 0.000 1.181 190 A CA 1.570 53.571 52.037 -0.060 0.000 0.623 190 A CB -0.477 18.477 19.000 -0.077 0.000 0.818 190 A HN 0.553 nan 8.150 nan 0.000 0.443 191 R N -0.693 119.765 120.500 -0.070 0.000 2.096 191 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 191 R C 2.470 178.713 176.300 -0.095 0.000 1.127 191 R CA 1.602 57.647 56.100 -0.092 0.000 0.968 191 R CB -0.352 29.891 30.300 -0.095 0.000 0.861 191 R HN 0.689 nan 8.270 nan 0.000 0.440 192 Q N 0.021 119.781 119.800 -0.066 0.000 2.096 192 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 192 Q C 2.175 178.150 176.000 -0.041 0.000 0.982 192 Q CA 1.709 57.481 55.803 -0.050 0.000 0.850 192 Q CB -0.123 28.597 28.738 -0.029 0.000 0.901 192 Q HN 0.372 nan 8.270 nan 0.000 0.422 193 A N 0.728 123.525 122.820 -0.038 0.000 1.929 193 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 193 A C 2.228 179.793 177.584 -0.032 0.000 1.176 193 A CA 1.374 53.395 52.037 -0.028 0.000 0.628 193 A CB -0.583 18.400 19.000 -0.028 0.000 0.816 193 A HN 0.381 nan 8.150 nan 0.000 0.444 194 A N -1.403 121.386 122.820 -0.052 0.000 1.929 194 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 194 A C 1.239 178.790 177.584 -0.055 0.000 1.176 194 A CA 1.367 53.372 52.037 -0.053 0.000 0.628 194 A CB -0.423 18.533 19.000 -0.073 0.000 0.816 194 A HN 0.628 nan 8.150 nan 0.000 0.444 195 D N -2.278 118.064 120.400 -0.096 0.000 3.452 195 D HA -0.257 4.383 4.640 -0.000 0.000 0.164 195 D C 0.414 176.578 176.300 -0.227 0.000 1.074 195 D CA 2.102 56.025 54.000 -0.128 0.000 1.069 195 D CB -1.201 39.613 40.800 0.024 0.000 0.527 195 D HN 0.272 nan 8.370 nan 0.000 0.558 196 F N 0.358 120.306 119.950 -0.002 0.000 2.698 196 F HA 0.356 4.883 4.527 -0.000 0.000 0.295 196 F C 2.133 177.931 175.800 -0.003 0.000 1.124 196 F CA 0.802 58.801 58.000 -0.002 0.000 1.426 196 F CB 0.028 39.028 39.000 -0.000 0.000 1.120 196 F HN 0.322 nan 8.300 nan 0.000 0.583 197 A N -0.355 122.550 122.820 0.142 0.000 2.081 197 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 197 A C 0.735 178.346 177.584 0.045 0.000 1.158 197 A CA 0.585 52.675 52.037 0.088 0.000 0.724 197 A CB -0.197 18.842 19.000 0.066 0.000 0.826 197 A HN 0.189 nan 8.150 nan 0.000 0.463 198 L N -0.161 121.073 121.223 0.019 0.000 2.354 198 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 198 L C -0.334 176.524 176.870 -0.020 0.000 1.005 198 L CA -0.884 53.954 54.840 -0.003 0.000 0.819 198 L CB 2.097 44.148 42.059 -0.013 0.000 1.311 198 L HN 0.059 nan 8.230 nan 0.000 0.423 199 K N 0.772 121.159 120.400 -0.021 0.000 2.107 199 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 199 K C -0.985 175.587 176.600 -0.047 0.000 1.012 199 K CA -0.597 55.672 56.287 -0.030 0.000 0.920 199 K CB 1.671 34.161 32.500 -0.017 0.000 1.033 199 K HN 0.201 nan 8.250 nan 0.000 0.478 200 V N 1.616 121.499 119.914 -0.053 0.000 2.448 200 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 200 V C -0.452 175.609 176.094 -0.055 0.000 1.025 200 V CA -0.658 61.604 62.300 -0.063 0.000 0.859 200 V CB 1.418 33.198 31.823 -0.072 0.000 0.988 200 V HN 0.764 nan 8.190 nan 0.000 0.431 201 E N 3.473 123.638 120.200 -0.058 0.000 2.212 201 E HA 0.741 5.091 4.350 -0.000 0.000 0.268 201 E C -1.793 174.779 176.600 -0.047 0.000 0.902 201 E CA -0.556 55.819 56.400 -0.041 0.000 0.779 201 E CB 2.270 31.955 29.700 -0.026 0.000 1.172 201 E HN 0.450 nan 8.360 nan 0.000 0.409 202 V N 3.657 123.551 119.914 -0.033 0.000 2.487 202 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 202 V C -0.361 175.734 176.094 0.002 0.000 1.028 202 V CA -0.845 61.441 62.300 -0.023 0.000 0.860 202 V CB 1.520 33.323 31.823 -0.032 0.000 0.991 202 V HN 0.760 nan 8.190 nan 0.000 0.427 203 E N 3.498 123.712 120.200 0.023 0.000 2.223 203 E HA 0.319 4.669 4.350 -0.000 0.000 0.282 203 E C -1.230 175.408 176.600 0.064 0.000 1.046 203 E CA -0.305 56.124 56.400 0.048 0.000 0.857 203 E CB 0.794 30.530 29.700 0.060 0.000 1.055 203 E HN 0.785 nan 8.360 nan 0.000 0.409 204 C N 3.614 122.967 119.300 0.089 0.000 2.369 204 C HA 0.244 4.704 4.460 -0.000 0.000 0.322 204 C C 1.351 176.488 174.990 0.244 0.000 1.258 204 C CA -0.560 58.537 59.018 0.132 0.000 1.487 204 C CB 0.985 28.794 27.740 0.115 0.000 2.165 204 C HN 0.879 nan 8.230 nan 0.000 0.483 205 S N 0.869 116.671 115.700 0.170 0.000 2.524 205 S HA 0.133 4.603 4.470 -0.000 0.000 0.216 205 S C 0.473 175.047 174.600 -0.044 0.000 0.987 205 S CA 0.255 58.521 58.200 0.109 0.000 0.909 205 S CB -0.088 63.125 63.200 0.023 0.000 0.781 205 S HN 0.989 nan 8.310 nan 0.000 0.521 206 S N 0.058 115.807 115.700 0.082 0.000 2.618 206 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 206 S C 0.320 175.079 174.600 0.264 0.000 1.138 206 S CA -0.639 57.551 58.200 -0.016 0.000 0.844 206 S CB 1.173 64.352 63.200 -0.035 0.000 1.127 206 S HN 0.184 nan 8.310 nan 0.000 0.474 207 L N 1.261 122.617 121.223 0.221 0.000 2.013 207 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 207 L C 2.608 179.559 176.870 0.135 0.000 1.073 207 L CA 2.724 57.708 54.840 0.239 0.000 0.753 207 L CB -1.150 41.006 42.059 0.161 0.000 0.890 207 L HN 1.000 nan 8.230 nan 0.000 0.432 208 Q N 0.090 119.940 119.800 0.084 0.000 2.030 208 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 208 Q C 2.132 178.161 176.000 0.048 0.000 0.986 208 Q CA 2.489 58.325 55.803 0.054 0.000 0.843 208 Q CB -0.333 28.425 28.738 0.033 0.000 0.904 208 Q HN 0.702 nan 8.270 nan 0.000 0.420 209 E N -0.405 119.829 120.200 0.057 0.000 2.110 209 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 209 E C 1.921 178.539 176.600 0.030 0.000 0.988 209 E CA 0.890 57.316 56.400 0.043 0.000 0.804 209 E CB -0.279 29.455 29.700 0.057 0.000 0.745 209 E HN 0.509 nan 8.360 nan 0.000 0.458 210 A N 0.978 123.835 122.820 0.063 0.000 1.902 210 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 210 A C 2.512 180.062 177.584 -0.056 0.000 1.181 210 A CA 1.308 53.352 52.037 0.012 0.000 0.623 210 A CB -0.653 18.372 19.000 0.042 0.000 0.818 210 A HN 0.122 nan 8.150 nan 0.000 0.443 211 V N -0.247 119.657 119.914 -0.018 0.000 2.358 211 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 211 V C 2.620 178.655 176.094 -0.098 0.000 1.047 211 V CA 2.180 64.455 62.300 -0.041 0.000 1.035 211 V CB -0.937 30.919 31.823 0.056 0.000 0.658 211 V HN 0.635 nan 8.190 nan 0.000 0.452 212 Q N -0.107 119.665 119.800 -0.047 0.000 2.096 212 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 212 Q C 2.404 178.343 176.000 -0.102 0.000 0.982 212 Q CA 1.982 57.755 55.803 -0.051 0.000 0.850 212 Q CB -0.430 28.298 28.738 -0.018 0.000 0.901 212 Q HN 0.688 nan 8.270 nan 0.000 0.422 213 A N 0.849 123.600 122.820 -0.115 0.000 1.898 213 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 213 A C 2.276 179.720 177.584 -0.233 0.000 1.181 213 A CA 1.535 53.493 52.037 -0.132 0.000 0.620 213 A CB -0.828 18.115 19.000 -0.096 0.000 0.819 213 A HN 0.406 nan 8.150 nan 0.000 0.442 214 A N -0.204 122.377 122.820 -0.398 0.000 1.877 214 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 214 A C 1.980 179.073 177.584 -0.818 0.000 1.186 214 A CA 2.168 53.743 52.037 -0.768 0.000 0.620 214 A CB -0.541 17.659 19.000 -1.334 0.000 0.822 214 A HN 0.524 nan 8.150 nan 0.000 0.443 215 E N 0.408 120.238 120.200 -0.617 0.000 2.153 215 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 215 E C 1.764 178.328 176.600 -0.061 0.000 0.988 215 E CA 1.488 57.797 56.400 -0.152 0.000 0.811 215 E CB -0.436 29.279 29.700 0.025 0.000 0.746 215 E HN 0.475 nan 8.360 nan 0.000 0.466 216 A N -0.781 121.977 122.820 -0.103 0.000 2.167 216 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 216 A C 1.765 179.311 177.584 -0.063 0.000 1.151 216 A CA 1.044 53.044 52.037 -0.061 0.000 0.735 216 A CB -0.524 18.441 19.000 -0.058 0.000 0.802 216 A HN 0.551 nan 8.150 nan 0.000 0.467 217 G N -2.204 106.543 108.800 -0.088 0.000 2.148 217 G HA2 0.170 4.130 3.960 -0.000 0.000 0.203 217 G HA3 0.170 4.130 3.960 -0.000 0.000 0.203 217 G C 0.420 175.276 174.900 -0.073 0.000 0.993 217 G CA 0.141 45.204 45.100 -0.062 0.000 0.661 217 G HN 1.567 nan 8.290 nan 0.000 0.518 218 A N 0.141 122.905 122.820 -0.095 0.000 2.586 218 A HA 0.411 4.731 4.320 -0.000 0.000 0.231 218 A C 1.314 178.860 177.584 -0.063 0.000 1.055 218 A CA 1.200 53.188 52.037 -0.082 0.000 0.756 218 A CB 0.253 19.198 19.000 -0.091 0.000 0.988 218 A HN 0.323 nan 8.150 nan 0.000 0.509 219 D N 0.415 120.788 120.400 -0.044 0.000 2.183 219 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 219 D C -0.136 176.158 176.300 -0.011 0.000 0.962 219 D CA 1.219 55.207 54.000 -0.021 0.000 0.849 219 D CB 0.074 40.866 40.800 -0.014 0.000 0.978 219 D HN 0.393 nan 8.370 nan 0.000 0.488 220 L N 0.712 121.926 121.223 -0.015 0.000 2.386 220 L HA 0.320 4.660 4.340 -0.000 0.000 0.271 220 L C -0.674 176.184 176.870 -0.019 0.000 0.993 220 L CA -0.624 54.216 54.840 0.001 0.000 0.819 220 L CB 2.997 45.077 42.059 0.034 0.000 1.294 220 L HN -0.343 nan 8.230 nan 0.000 0.414 221 V N 3.940 123.840 119.914 -0.024 0.000 2.357 221 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 221 V C -0.584 175.492 176.094 -0.030 0.000 1.018 221 V CA -0.569 61.706 62.300 -0.042 0.000 0.841 221 V CB 1.752 33.529 31.823 -0.077 0.000 0.991 221 V HN 0.457 nan 8.190 nan 0.000 0.437 222 L N 7.497 128.711 121.223 -0.015 0.000 2.255 222 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 222 L C -0.419 176.434 176.870 -0.029 0.000 1.046 222 L CA 0.039 54.876 54.840 -0.006 0.000 0.816 222 L CB 0.739 42.816 42.059 0.030 0.000 1.197 222 L HN 0.518 nan 8.230 nan 0.000 0.427 223 L N 5.006 126.158 121.223 -0.119 0.000 2.268 223 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 223 L C -0.351 176.515 176.870 -0.007 0.000 1.064 223 L CA -0.302 54.372 54.840 -0.277 0.000 0.824 223 L CB 0.698 42.265 42.059 -0.820 0.000 1.202 223 L HN 0.611 nan 8.230 nan 0.000 0.433 224 D N 3.524 124.079 120.400 0.259 0.000 2.233 224 D HA 0.178 4.818 4.640 -0.000 0.000 0.240 224 D C 0.391 176.882 176.300 0.319 0.000 1.074 224 D CA -0.196 53.936 54.000 0.221 0.000 0.838 224 D CB 0.662 41.543 40.800 0.135 0.000 1.124 224 D HN 0.389 nan 8.370 nan 0.000 0.475 225 N N 2.599 121.427 118.700 0.214 0.000 2.735 225 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 225 N C -0.882 174.758 175.510 0.216 0.000 1.083 225 N CA 0.556 53.706 53.050 0.167 0.000 0.703 225 N CB -0.991 37.539 38.487 0.072 0.000 1.005 225 N HN 0.330 nan 8.380 nan 0.000 0.550 226 F N 1.355 121.360 119.950 0.091 0.000 2.418 226 F HA 0.214 4.741 4.527 -0.000 0.000 0.341 226 F C 1.599 177.476 175.800 0.129 0.000 1.120 226 F CA -0.070 57.980 58.000 0.082 0.000 1.232 226 F CB 0.597 39.627 39.000 0.050 0.000 1.175 226 F HN -0.239 nan 8.300 nan 0.000 0.569 227 K N 4.159 124.660 120.400 0.168 0.000 2.326 227 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 227 K C -1.717 174.860 176.600 -0.040 0.000 1.018 227 K CA -1.193 55.131 56.287 0.062 0.000 0.962 227 K CB 0.425 32.929 32.500 0.008 0.000 0.953 227 K HN 0.254 nan 8.250 nan 0.000 0.475 228 P HA -0.282 nan 4.420 nan 0.000 0.216 228 P C 0.846 178.075 177.300 -0.120 0.000 1.154 228 P CA 1.406 64.242 63.100 -0.440 0.000 0.865 228 P CB 0.140 31.517 31.700 -0.538 0.000 0.789 229 E N -0.436 119.734 120.200 -0.051 0.000 2.268 229 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 229 E C 1.407 178.038 176.600 0.052 0.000 0.995 229 E CA 1.128 57.540 56.400 0.019 0.000 0.836 229 E CB -0.687 29.015 29.700 0.004 0.000 0.763 229 E HN 0.325 nan 8.360 nan 0.000 0.491 230 E N 0.599 120.841 120.200 0.069 0.000 2.216 230 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 230 E C 2.168 178.911 176.600 0.238 0.000 0.973 230 E CA 0.059 56.552 56.400 0.155 0.000 0.851 230 E CB -0.144 29.644 29.700 0.146 0.000 0.804 230 E HN 0.196 nan 8.360 nan 0.000 0.477 231 L N 1.596 122.898 121.223 0.131 0.000 1.989 231 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 231 L C 2.294 179.045 176.870 -0.198 0.000 1.071 231 L CA 1.874 56.637 54.840 -0.129 0.000 0.749 231 L CB -0.513 41.344 42.059 -0.335 0.000 0.890 231 L HN 0.137 nan 8.230 nan 0.000 0.431 232 H N -0.750 118.334 119.070 0.022 0.000 2.357 232 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 232 H C -0.342 175.024 175.328 0.063 0.000 1.082 232 H CA 1.814 57.888 56.048 0.044 0.000 1.342 232 H CB -1.775 28.006 29.762 0.032 0.000 1.389 232 H HN 0.377 nan 8.280 nan 0.000 0.511 233 P HA -0.081 nan 4.420 nan 0.000 0.216 233 P C 1.605 178.950 177.300 0.075 0.000 1.150 233 P CA 1.639 64.802 63.100 0.105 0.000 0.837 233 P CB -0.054 31.702 31.700 0.093 0.000 0.786 234 T N -0.484 114.115 114.554 0.075 0.000 2.701 234 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 234 T C 1.918 176.619 174.700 0.002 0.000 1.040 234 T CA 1.694 63.826 62.100 0.054 0.000 1.147 234 T CB -0.994 67.921 68.868 0.077 0.000 0.865 234 T HN 0.031 nan 8.240 nan 0.000 0.426 235 A N 1.232 124.039 122.820 -0.021 0.000 1.933 235 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 235 A C 2.523 180.091 177.584 -0.027 0.000 1.175 235 A CA 2.076 54.116 52.037 0.006 0.000 0.628 235 A CB -1.270 17.773 19.000 0.072 0.000 0.814 235 A HN 0.483 nan 8.150 nan 0.000 0.444 236 T N -0.324 114.197 114.554 -0.055 0.000 2.720 236 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 236 T C 1.798 176.369 174.700 -0.215 0.000 1.037 236 T CA 1.740 63.664 62.100 -0.294 0.000 1.144 236 T CB -0.365 68.448 68.868 -0.092 0.000 0.864 236 T HN 0.197 nan 8.240 nan 0.000 0.444 237 V N 1.162 121.038 119.914 -0.064 0.000 2.719 237 V HA 0.007 4.127 4.120 -0.000 0.000 0.252 237 V C 2.380 178.504 176.094 0.051 0.000 1.065 237 V CA 0.979 63.271 62.300 -0.014 0.000 1.086 237 V CB -0.655 31.186 31.823 0.030 0.000 0.700 237 V HN 0.430 nan 8.190 nan 0.000 0.467 238 L N -0.557 120.717 121.223 0.085 0.000 2.017 238 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 238 L C 2.709 179.682 176.870 0.171 0.000 1.073 238 L CA 1.393 56.360 54.840 0.212 0.000 0.745 238 L CB -0.658 41.461 42.059 0.100 0.000 0.894 238 L HN 0.196 nan 8.230 nan 0.000 0.432 239 K N 0.267 120.683 120.400 0.026 0.000 2.097 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 239 K C 2.142 178.728 176.600 -0.023 0.000 1.049 239 K CA 1.430 57.724 56.287 0.012 0.000 0.933 239 K CB -0.381 32.107 32.500 -0.020 0.000 0.717 239 K HN 0.295 nan 8.250 nan 0.000 0.442 240 A N 0.968 123.737 122.820 -0.085 0.000 1.898 240 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 240 A C 2.020 179.526 177.584 -0.129 0.000 1.181 240 A CA 1.178 53.160 52.037 -0.092 0.000 0.620 240 A CB -0.101 18.838 19.000 -0.102 0.000 0.819 240 A HN 0.173 nan 8.150 nan 0.000 0.442 241 Q N -1.953 117.726 119.800 -0.202 0.000 2.396 241 Q HA 0.225 4.565 4.340 -0.000 0.000 0.209 241 Q C -0.712 174.799 176.000 -0.815 0.000 0.906 241 Q CA 0.447 55.942 55.803 -0.514 0.000 0.927 241 Q CB 0.431 28.767 28.738 -0.670 0.000 1.069 241 Q HN 0.673 nan 8.270 nan 0.000 0.523 242 F N 0.878 120.820 119.950 -0.015 0.000 2.646 242 F HA 0.295 4.822 4.527 0.000 0.000 0.336 242 F C -1.695 174.103 175.800 -0.004 0.000 1.437 242 F CA -1.671 56.324 58.000 -0.008 0.000 1.142 242 F CB 1.440 40.435 39.000 -0.008 0.000 1.530 242 F HN -0.095 nan 8.300 nan 0.000 0.591 243 P HA -0.054 nan 4.420 nan 0.000 0.229 243 P C 1.333 178.677 177.300 0.073 0.000 1.160 243 P CA 0.972 64.112 63.100 0.067 0.000 0.777 243 P CB 0.390 32.107 31.700 0.028 0.000 0.814 244 S N -0.652 115.099 115.700 0.084 0.000 2.489 244 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 244 S C 1.011 175.651 174.600 0.067 0.000 0.995 244 S CA 0.148 58.388 58.200 0.068 0.000 0.934 244 S CB -0.453 62.787 63.200 0.067 0.000 0.771 244 S HN -0.023 nan 8.310 nan 0.000 0.522 245 V N 2.371 122.340 119.914 0.092 0.000 2.614 245 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 245 V C 0.407 176.530 176.094 0.048 0.000 1.049 245 V CA -0.818 61.517 62.300 0.057 0.000 1.038 245 V CB 0.799 32.648 31.823 0.043 0.000 0.980 245 V HN 0.349 nan 8.190 nan 0.000 0.481 246 A N 5.251 128.089 122.820 0.031 0.000 2.331 246 A HA 0.660 4.980 4.320 -0.000 0.000 0.283 246 A C -0.431 177.173 177.584 0.033 0.000 1.142 246 A CA -0.368 51.688 52.037 0.031 0.000 0.812 246 A CB 0.732 19.750 19.000 0.029 0.000 1.074 246 A HN 0.653 nan 8.150 nan 0.000 0.497 247 V N 2.811 122.753 119.914 0.047 0.000 2.398 247 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 247 V C 0.158 176.286 176.094 0.057 0.000 1.026 247 V CA -0.412 61.911 62.300 0.039 0.000 0.868 247 V CB 1.269 33.122 31.823 0.051 0.000 0.982 247 V HN 1.006 nan 8.190 nan 0.000 0.443 248 E N 3.391 123.609 120.200 0.029 0.000 2.212 248 E HA 0.768 5.118 4.350 -0.000 0.000 0.268 248 E C -0.769 175.824 176.600 -0.012 0.000 0.902 248 E CA -0.698 55.725 56.400 0.039 0.000 0.779 248 E CB 1.947 31.684 29.700 0.063 0.000 1.172 248 E HN 0.813 nan 8.360 nan 0.000 0.409 249 A N 2.881 125.693 122.820 -0.014 0.000 2.330 249 A HA 0.699 5.019 4.320 -0.000 0.000 0.327 249 A C -0.776 176.755 177.584 -0.089 0.000 1.155 249 A CA -0.458 51.543 52.037 -0.059 0.000 0.803 249 A CB 1.873 20.852 19.000 -0.034 0.000 1.208 249 A HN 0.453 nan 8.150 nan 0.000 0.477 250 S N -0.053 115.592 115.700 -0.091 0.000 2.588 250 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 250 S C -0.540 173.994 174.600 -0.109 0.000 1.157 250 S CA 0.479 58.608 58.200 -0.119 0.000 0.824 250 S CB 1.587 64.761 63.200 -0.042 0.000 1.126 250 S HN 2.696 nan 8.310 nan 0.000 0.464 251 G N 0.648 109.365 108.800 -0.137 0.000 3.380 251 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 251 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 251 G C 0.892 175.711 174.900 -0.135 0.000 1.136 251 G CA 0.386 45.437 45.100 -0.082 0.000 1.011 251 G HN 2.129 nan 8.290 nan 0.000 0.471 252 G N 0.394 109.126 108.800 -0.113 0.000 2.176 252 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 252 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 252 G C 0.485 175.275 174.900 -0.184 0.000 1.024 252 G CA 0.587 45.633 45.100 -0.089 0.000 0.755 252 G HN 1.587 nan 8.290 nan 0.000 0.507 253 I N 1.638 122.014 120.570 -0.324 0.000 2.365 253 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 253 I C 0.964 176.973 176.117 -0.181 0.000 1.004 253 I CA 0.099 61.141 61.300 -0.430 0.000 1.311 253 I CB 1.476 39.094 38.000 -0.637 0.000 1.401 253 I HN 0.308 nan 8.210 nan 0.000 0.491 254 T N 2.452 116.950 114.554 -0.093 0.000 2.907 254 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 254 T C 0.608 175.299 174.700 -0.015 0.000 1.066 254 T CA -0.836 61.242 62.100 -0.037 0.000 1.012 254 T CB 1.755 70.621 68.868 -0.003 0.000 1.184 254 T HN 0.397 nan 8.240 nan 0.000 0.522 255 L N 0.944 122.164 121.223 -0.006 0.000 2.043 255 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 255 L C 2.032 178.914 176.870 0.020 0.000 1.075 255 L CA 2.470 57.314 54.840 0.006 0.000 0.752 255 L CB -1.061 41.003 42.059 0.008 0.000 0.891 255 L HN 0.970 nan 8.230 nan 0.000 0.432 256 D N -0.881 119.533 120.400 0.024 0.000 2.144 256 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 256 D C 1.678 178.009 176.300 0.051 0.000 0.978 256 D CA 1.289 55.308 54.000 0.032 0.000 0.833 256 D CB -0.128 40.689 40.800 0.028 0.000 0.961 256 D HN 0.669 nan 8.370 nan 0.000 0.470 257 N N -0.083 118.666 118.700 0.081 0.000 2.280 257 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 257 N C 1.584 177.228 175.510 0.222 0.000 1.109 257 N CA -0.026 53.112 53.050 0.147 0.000 0.855 257 N CB -0.398 38.223 38.487 0.222 0.000 0.974 257 N HN 0.196 nan 8.380 nan 0.000 0.482 258 L N 1.351 122.652 121.223 0.130 0.000 2.021 258 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 258 L C -0.934 175.978 176.870 0.071 0.000 1.074 258 L CA 2.118 57.015 54.840 0.094 0.000 0.760 258 L CB -1.547 40.512 42.059 0.001 0.000 0.889 258 L HN 0.059 nan 8.230 nan 0.000 0.433 259 P HA -0.190 nan 4.420 nan 0.000 0.219 259 P C 1.399 178.683 177.300 -0.027 0.000 1.146 259 P CA 1.473 64.567 63.100 -0.009 0.000 0.808 259 P CB -0.105 31.597 31.700 0.003 0.000 0.779 260 Q N -2.115 117.680 119.800 -0.009 0.000 2.224 260 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 260 Q C 1.380 177.282 176.000 -0.162 0.000 0.970 260 Q CA 1.098 56.830 55.803 -0.119 0.000 0.865 260 Q CB -0.429 28.177 28.738 -0.219 0.000 0.922 260 Q HN 0.329 nan 8.270 nan 0.000 0.445 261 F N -0.519 119.408 119.950 -0.038 0.000 2.743 261 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 261 F C 0.852 176.538 175.800 -0.190 0.000 1.131 261 F CA -0.461 57.478 58.000 -0.101 0.000 1.426 261 F CB 0.315 39.202 39.000 -0.188 0.000 1.116 261 F HN -0.055 nan 8.300 nan 0.000 0.583 262 C N 1.418 120.592 119.300 -0.210 0.000 2.632 262 C HA 0.630 5.090 4.460 -0.000 0.000 0.415 262 C C 0.973 175.845 174.990 -0.196 0.000 1.332 262 C CA -0.301 58.347 59.018 -0.617 0.000 1.874 262 C CB -0.686 26.749 27.740 -0.508 0.000 2.596 262 C HN 0.579 nan 8.230 nan 0.000 0.590 263 G N 3.809 112.601 108.800 -0.014 0.000 2.601 263 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 263 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 263 G C -2.409 172.643 174.900 0.253 0.000 1.456 263 G CA -0.497 44.619 45.100 0.027 0.000 0.804 263 G HN 0.267 nan 8.290 nan 0.000 0.499 264 P HA -0.067 nan 4.420 nan 0.000 0.222 264 P C 0.538 177.732 177.300 -0.177 0.000 1.147 264 P CA 1.237 64.256 63.100 -0.136 0.000 0.790 264 P CB 0.094 31.571 31.700 -0.371 0.000 0.780 265 H N -1.411 117.775 119.070 0.192 0.000 2.594 265 H HA 0.217 4.773 4.556 -0.000 0.000 0.279 265 H C 0.427 175.866 175.328 0.185 0.000 1.042 265 H CA -0.512 55.628 56.048 0.154 0.000 1.177 265 H CB 0.219 30.054 29.762 0.122 0.000 1.524 265 H HN 0.022 nan 8.280 nan 0.000 0.537 266 I N 1.402 122.199 120.570 0.378 0.000 2.339 266 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 266 I C 0.232 176.646 176.117 0.494 0.000 0.994 266 I CA -0.271 61.270 61.300 0.402 0.000 1.191 266 I CB 1.704 39.932 38.000 0.380 0.000 1.343 266 I HN 0.246 nan 8.210 nan 0.000 0.458 267 D N 4.257 124.823 120.400 0.277 0.000 2.323 267 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 267 D C 0.329 176.681 176.300 0.086 0.000 0.973 267 D CA 1.168 55.205 54.000 0.061 0.000 0.890 267 D CB 1.219 42.004 40.800 -0.025 0.000 1.011 267 D HN 0.215 nan 8.370 nan 0.000 0.499 268 V N 1.548 121.615 119.914 0.255 0.000 2.709 268 V HA 0.399 4.519 4.120 -0.000 0.000 0.308 268 V C -0.485 175.764 176.094 0.258 0.000 1.062 268 V CA -0.689 61.746 62.300 0.225 0.000 0.901 268 V CB 2.852 34.660 31.823 -0.025 0.000 1.003 268 V HN -0.088 nan 8.190 nan 0.000 0.425 269 I N 3.849 124.578 120.570 0.265 0.000 2.411 269 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 269 I C 0.122 176.228 176.117 -0.018 0.000 1.012 269 I CA -0.148 61.162 61.300 0.018 0.000 1.119 269 I CB 2.050 39.945 38.000 -0.176 0.000 1.261 269 I HN 0.729 nan 8.210 nan 0.000 0.448 270 S N 6.696 122.362 115.700 -0.057 0.000 2.525 270 S HA 0.804 5.274 4.470 -0.000 0.000 0.290 270 S C -0.542 174.021 174.600 -0.062 0.000 1.152 270 S CA -0.833 57.342 58.200 -0.042 0.000 1.072 270 S CB 1.815 65.019 63.200 0.007 0.000 1.027 270 S HN 0.545 nan 8.310 nan 0.000 0.500 271 M N 2.736 122.312 119.600 -0.040 0.000 2.106 271 M HA 0.371 4.851 4.480 -0.000 0.000 0.288 271 M C 1.181 177.466 176.300 -0.026 0.000 0.941 271 M CA -0.771 54.495 55.300 -0.056 0.000 0.934 271 M CB 2.113 34.679 32.600 -0.057 0.000 1.551 271 M HN 0.975 nan 8.290 nan 0.000 0.437 272 G N 2.714 111.498 108.800 -0.027 0.000 2.432 272 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 272 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 272 G C 1.197 176.091 174.900 -0.010 0.000 1.135 272 G CA 0.726 45.819 45.100 -0.012 0.000 0.767 272 G HN 0.668 nan 8.290 nan 0.000 0.550 273 M N 0.030 119.618 119.600 -0.019 0.000 2.279 273 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 273 M C 2.406 178.705 176.300 -0.002 0.000 1.062 273 M CA 0.837 56.130 55.300 -0.012 0.000 1.099 273 M CB -0.328 32.260 32.600 -0.019 0.000 1.394 273 M HN 0.187 nan 8.290 nan 0.000 0.426 274 L N -0.414 120.809 121.223 -0.001 0.000 2.127 274 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 274 L C 2.491 179.372 176.870 0.018 0.000 1.089 274 L CA 1.738 56.584 54.840 0.009 0.000 0.757 274 L CB -1.012 41.053 42.059 0.010 0.000 0.899 274 L HN 0.485 nan 8.230 nan 0.000 0.434 275 T N -5.939 108.625 114.554 0.017 0.000 2.978 275 T HA 0.021 4.371 4.350 -0.000 0.000 0.248 275 T C 1.684 176.399 174.700 0.025 0.000 1.018 275 T CA -0.173 61.943 62.100 0.027 0.000 1.026 275 T CB 0.194 69.076 68.868 0.023 0.000 1.032 275 T HN 0.218 nan 8.240 nan 0.000 0.485 276 Q N 0.867 120.676 119.800 0.014 0.000 2.354 276 Q HA 0.432 4.772 4.340 -0.000 0.000 0.203 276 Q C 1.205 177.210 176.000 0.008 0.000 0.933 276 Q CA 0.781 56.590 55.803 0.010 0.000 0.901 276 Q CB 0.337 29.076 28.738 0.003 0.000 1.007 276 Q HN 0.636 nan 8.270 nan 0.000 0.495 277 A N 0.120 122.945 122.820 0.008 0.000 2.843 277 A HA 0.575 4.895 4.320 -0.000 0.000 0.248 277 A C -0.449 177.141 177.584 0.011 0.000 0.904 277 A CA -0.339 51.701 52.037 0.006 0.000 1.091 277 A CB 0.513 19.514 19.000 0.001 0.000 1.208 277 A HN 0.121 nan 8.150 nan 0.000 0.476 278 A N 1.549 124.380 122.820 0.019 0.000 2.280 278 A HA 0.699 5.019 4.320 -0.000 0.000 0.320 278 A C -2.589 175.012 177.584 0.028 0.000 1.366 278 A CA -1.318 50.733 52.037 0.025 0.000 0.938 278 A CB -0.215 18.805 19.000 0.033 0.000 1.157 278 A HN 0.273 nan 8.150 nan 0.000 0.536 279 P HA 0.309 nan 4.420 nan 0.000 0.268 279 P C 0.216 177.537 177.300 0.035 0.000 1.205 279 P CA 0.070 63.182 63.100 0.021 0.000 0.771 279 P CB 0.742 32.449 31.700 0.012 0.000 0.858 280 A N 3.634 126.479 122.820 0.042 0.000 2.445 280 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 280 A C 0.326 177.945 177.584 0.059 0.000 1.075 280 A CA -0.285 51.796 52.037 0.073 0.000 0.777 280 A CB -0.323 18.722 19.000 0.075 0.000 1.013 280 A HN 0.540 nan 8.150 nan 0.000 0.493 281 L N 0.916 122.189 121.223 0.083 0.000 2.453 281 L HA 0.194 4.534 4.340 -0.000 0.000 0.261 281 L C 0.187 177.007 176.870 -0.084 0.000 1.179 281 L CA -0.509 54.301 54.840 -0.050 0.000 0.813 281 L CB 0.508 42.474 42.059 -0.154 0.000 1.110 281 L HN 0.714 nan 8.230 nan 0.000 0.466 282 D N 1.213 121.490 120.400 -0.206 0.000 2.347 282 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 282 D C -1.127 175.022 176.300 -0.252 0.000 1.149 282 D CA 0.067 53.997 54.000 -0.117 0.000 0.850 282 D CB 0.280 41.038 40.800 -0.071 0.000 1.061 282 D HN 0.085 nan 8.370 nan 0.000 0.487 283 F N 1.317 121.345 119.950 0.131 0.000 2.546 283 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 283 F C 0.636 176.548 175.800 0.186 0.000 1.076 283 F CA -0.763 57.341 58.000 0.174 0.000 0.928 283 F CB 2.048 41.163 39.000 0.192 0.000 1.189 283 F HN 0.223 nan 8.300 nan 0.000 0.465 284 S N 2.070 118.037 115.700 0.444 0.000 2.599 284 S HA 0.832 5.302 4.470 -0.000 0.000 0.287 284 S C -1.776 173.064 174.600 0.400 0.000 1.105 284 S CA -0.791 57.623 58.200 0.356 0.000 0.899 284 S CB 2.121 65.482 63.200 0.268 0.000 1.100 284 S HN 0.592 nan 8.310 nan 0.000 0.482 285 L N 1.583 123.001 121.223 0.324 0.000 2.343 285 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 285 L C -1.183 175.852 176.870 0.276 0.000 0.996 285 L CA -0.248 54.768 54.840 0.294 0.000 0.831 285 L CB 1.324 43.537 42.059 0.255 0.000 1.232 285 L HN 0.726 nan 8.230 nan 0.000 0.413 286 K N 6.588 127.190 120.400 0.337 0.000 2.394 286 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 286 K C -0.799 175.997 176.600 0.327 0.000 0.967 286 K CA -0.711 55.767 56.287 0.318 0.000 0.855 286 K CB 2.116 34.844 32.500 0.381 0.000 1.101 286 K HN 0.615 nan 8.250 nan 0.000 0.433 287 L N 4.575 125.928 121.223 0.217 0.000 2.525 287 L HA 0.115 4.455 4.340 -0.000 0.000 0.278 287 L C 0.116 177.141 176.870 0.258 0.000 1.218 287 L CA 0.482 55.415 54.840 0.155 0.000 0.878 287 L CB -0.119 41.983 42.059 0.073 0.000 1.127 287 L HN 0.579 nan 8.230 nan 0.000 0.492 288 F N 0.000 119.989 119.950 0.066 0.000 2.286 288 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 288 F CA 0.000 58.041 58.000 0.068 0.000 1.383 288 F CB 0.000 39.058 39.000 0.097 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574