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 2aay_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR DATA SEQUENCE PLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 E N 1.420 121.608 120.200 -0.020 0.000 2.383 2 E HA 0.583 4.932 4.350 -0.001 0.000 0.264 2 E C -0.796 175.784 176.600 -0.033 0.000 1.050 2 E CA 0.087 56.473 56.400 -0.023 0.000 0.896 2 E CB 1.266 30.956 29.700 -0.017 0.000 0.982 2 E HN 0.688 nan 8.360 nan 0.000 0.424 3 S N 1.856 117.530 115.700 -0.043 0.000 2.588 3 S HA 0.615 5.084 4.470 -0.001 0.000 0.269 3 S C -1.661 172.887 174.600 -0.088 0.000 1.157 3 S CA -1.041 57.124 58.200 -0.058 0.000 0.824 3 S CB 1.428 64.608 63.200 -0.034 0.000 1.126 3 S HN 0.275 nan 8.310 nan 0.000 0.464 4 L N 1.095 122.239 121.223 -0.131 0.000 2.431 4 L HA 0.798 5.138 4.340 -0.001 0.000 0.266 4 L C -0.941 175.852 176.870 -0.128 0.000 0.978 4 L CA 0.115 54.842 54.840 -0.189 0.000 0.822 4 L CB 2.045 43.856 42.059 -0.413 0.000 1.310 4 L HN 0.939 nan 8.230 nan 0.000 0.409 5 T N 5.901 120.412 114.554 -0.071 0.000 2.779 5 T HA 0.581 4.931 4.350 -0.001 0.000 0.280 5 T C -0.294 174.404 174.700 -0.004 0.000 0.987 5 T CA -0.265 61.840 62.100 0.008 0.000 0.966 5 T CB 0.733 69.636 68.868 0.059 0.000 0.933 5 T HN 0.454 nan 8.240 nan 0.000 0.442 6 L N 3.822 125.065 121.223 0.033 0.000 2.275 6 L HA 0.377 4.716 4.340 -0.001 0.000 0.288 6 L C 0.561 177.480 176.870 0.082 0.000 1.046 6 L CA -1.036 53.835 54.840 0.053 0.000 0.805 6 L CB 1.030 43.146 42.059 0.096 0.000 1.193 6 L HN 0.395 nan 8.230 nan 0.000 0.426 7 Q N 3.403 123.241 119.800 0.062 0.000 2.354 7 Q HA 0.299 4.638 4.340 -0.001 0.000 0.244 7 Q C -2.170 173.873 176.000 0.072 0.000 0.969 7 Q CA -1.875 53.965 55.803 0.062 0.000 0.885 7 Q CB 0.497 29.259 28.738 0.039 0.000 1.241 7 Q HN 0.293 nan 8.270 nan 0.000 0.461 8 P HA 0.029 nan 4.420 nan 0.000 0.264 8 P C -0.540 176.794 177.300 0.056 0.000 1.183 8 P CA 0.565 63.711 63.100 0.077 0.000 0.763 8 P CB 0.347 32.091 31.700 0.073 0.000 0.807 9 I N 2.194 122.795 120.570 0.051 0.000 2.330 9 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 9 I C 1.249 177.377 176.117 0.018 0.000 1.001 9 I CA -0.365 60.954 61.300 0.032 0.000 1.193 9 I CB 1.654 39.672 38.000 0.031 0.000 1.345 9 I HN 0.363 nan 8.210 nan 0.000 0.461 10 A N 6.548 129.376 122.820 0.014 0.000 1.968 10 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 10 A C 1.127 178.709 177.584 -0.004 0.000 1.169 10 A CA 1.133 53.175 52.037 0.009 0.000 0.638 10 A CB 0.089 19.095 19.000 0.010 0.000 0.812 10 A HN 0.769 nan 8.150 nan 0.000 0.446 11 R N -1.576 118.920 120.500 -0.007 0.000 2.664 11 R HA 0.457 4.797 4.340 -0.001 0.000 0.266 11 R C -1.964 174.329 176.300 -0.012 0.000 1.046 11 R CA -0.151 55.940 56.100 -0.014 0.000 0.885 11 R CB 1.495 31.788 30.300 -0.011 0.000 1.254 11 R HN 0.349 nan 8.270 nan 0.000 0.465 12 V N -0.229 119.677 119.914 -0.014 0.000 2.769 12 V HA 0.782 4.902 4.120 -0.001 0.000 0.312 12 V C -0.991 175.098 176.094 -0.009 0.000 1.061 12 V CA -0.487 61.810 62.300 -0.004 0.000 0.931 12 V CB 1.913 33.746 31.823 0.015 0.000 1.010 12 V HN 0.867 nan 8.190 nan 0.000 0.433 13 D N 0.984 121.375 120.400 -0.015 0.000 2.734 13 D HA 0.587 5.226 4.640 -0.001 0.000 0.224 13 D C -0.343 175.934 176.300 -0.038 0.000 1.222 13 D CA 0.758 54.743 54.000 -0.024 0.000 0.761 13 D CB 2.135 42.920 40.800 -0.025 0.000 1.569 13 D HN 1.460 nan 8.370 nan 0.000 0.477 14 G N 0.940 109.711 108.800 -0.049 0.000 2.350 14 G HA2 0.262 4.222 3.960 -0.001 0.000 0.282 14 G HA3 0.262 4.222 3.960 -0.001 0.000 0.282 14 G C -1.489 173.361 174.900 -0.083 0.000 1.314 14 G CA -0.423 44.637 45.100 -0.067 0.000 0.915 14 G HN 0.458 nan 8.290 nan 0.000 0.499 15 T N 0.396 114.890 114.554 -0.100 0.000 2.881 15 T HA 0.681 5.031 4.350 -0.001 0.000 0.290 15 T C -0.455 174.161 174.700 -0.141 0.000 1.000 15 T CA -0.216 61.819 62.100 -0.108 0.000 0.978 15 T CB 1.495 70.304 68.868 -0.098 0.000 0.997 15 T HN 0.562 nan 8.240 nan 0.000 0.443 16 I N 3.239 123.712 120.570 -0.163 0.000 2.436 16 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 16 I C 0.005 176.055 176.117 -0.113 0.000 1.010 16 I CA -0.824 60.345 61.300 -0.219 0.000 1.098 16 I CB 1.566 39.273 38.000 -0.488 0.000 1.266 16 I HN 0.495 nan 8.210 nan 0.000 0.434 17 N N 8.090 126.741 118.700 -0.083 0.000 2.420 17 N HA 0.292 5.031 4.740 -0.001 0.000 0.249 17 N C -0.696 174.793 175.510 -0.035 0.000 1.033 17 N CA -0.419 52.606 53.050 -0.041 0.000 0.944 17 N CB 0.825 39.292 38.487 -0.033 0.000 1.113 17 N HN 0.521 nan 8.380 nan 0.000 0.502 18 L N 4.773 125.984 121.223 -0.020 0.000 2.483 18 L HA 0.201 4.541 4.340 -0.001 0.000 0.276 18 L C -1.491 175.323 176.870 -0.094 0.000 1.213 18 L CA -1.229 53.589 54.840 -0.036 0.000 0.843 18 L CB 0.215 42.270 42.059 -0.006 0.000 1.107 18 L HN 0.407 nan 8.230 nan 0.000 0.487 19 P HA 0.096 nan 4.420 nan 0.000 0.274 19 P C -0.168 177.040 177.300 -0.154 0.000 1.246 19 P CA -0.409 62.560 63.100 -0.218 0.000 0.795 19 P CB 0.563 31.989 31.700 -0.455 0.000 1.006 20 G N 0.428 109.170 108.800 -0.097 0.000 2.594 20 G HA2 0.174 4.134 3.960 -0.001 0.000 0.243 20 G HA3 0.174 4.134 3.960 -0.001 0.000 0.243 20 G C 0.049 174.917 174.900 -0.052 0.000 1.229 20 G CA -0.267 44.800 45.100 -0.056 0.000 0.843 20 G HN 0.541 nan 8.290 nan 0.000 0.578 21 S N 0.126 115.817 115.700 -0.015 0.000 2.516 21 S HA 0.047 4.516 4.470 -0.001 0.000 0.282 21 S C 1.617 176.227 174.600 0.017 0.000 1.286 21 S CA -0.304 57.901 58.200 0.008 0.000 1.066 21 S CB 0.863 64.085 63.200 0.038 0.000 0.884 21 S HN 0.680 nan 8.310 nan 0.000 0.491 22 K N 3.764 124.174 120.400 0.017 0.000 2.057 22 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 22 K C 1.908 178.524 176.600 0.026 0.000 1.049 22 K CA 1.859 58.154 56.287 0.013 0.000 0.931 22 K CB -0.705 31.802 32.500 0.013 0.000 0.714 22 K HN 0.674 nan 8.250 nan 0.000 0.440 23 S N 0.707 116.445 115.700 0.063 0.000 2.368 23 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 23 S C 2.043 176.684 174.600 0.068 0.000 1.030 23 S CA 1.399 59.650 58.200 0.084 0.000 0.999 23 S CB -0.168 63.150 63.200 0.197 0.000 0.844 23 S HN 0.144 nan 8.310 nan 0.000 0.459 24 V N 1.340 121.303 119.914 0.081 0.000 2.379 24 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 24 V C 2.409 178.546 176.094 0.071 0.000 1.044 24 V CA 1.620 63.979 62.300 0.098 0.000 1.036 24 V CB -0.842 31.067 31.823 0.143 0.000 0.664 24 V HN 0.400 nan 8.190 nan 0.000 0.453 25 S N 0.744 116.474 115.700 0.049 0.000 2.359 25 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 25 S C 1.905 176.488 174.600 -0.028 0.000 1.035 25 S CA 1.768 59.981 58.200 0.021 0.000 1.018 25 S CB -0.440 62.760 63.200 0.001 0.000 0.876 25 S HN 0.583 nan 8.310 nan 0.000 0.448 26 N N 0.810 119.487 118.700 -0.038 0.000 2.270 26 N HA 0.058 4.797 4.740 -0.001 0.000 0.181 26 N C 1.739 177.183 175.510 -0.110 0.000 1.016 26 N CA 0.642 53.649 53.050 -0.072 0.000 0.870 26 N CB -0.171 38.282 38.487 -0.058 0.000 0.979 26 N HN 0.349 nan 8.380 nan 0.000 0.431 27 R N 0.386 120.826 120.500 -0.100 0.000 2.075 27 R HA 0.081 4.420 4.340 -0.001 0.000 0.232 27 R C 2.116 178.244 176.300 -0.286 0.000 1.126 27 R CA 1.254 57.253 56.100 -0.168 0.000 0.963 27 R CB -0.259 29.975 30.300 -0.111 0.000 0.858 27 R HN 0.141 nan 8.270 nan 0.000 0.435 28 A N 1.085 123.783 122.820 -0.204 0.000 1.933 28 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 28 A C 2.139 179.551 177.584 -0.287 0.000 1.175 28 A CA 1.102 52.985 52.037 -0.257 0.000 0.628 28 A CB -0.466 18.527 19.000 -0.012 0.000 0.814 28 A HN 0.168 nan 8.150 nan 0.000 0.444 29 L N -1.162 119.945 121.223 -0.194 0.000 2.027 29 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 29 L C 2.548 179.274 176.870 -0.239 0.000 1.074 29 L CA 1.147 55.874 54.840 -0.188 0.000 0.745 29 L CB -0.475 41.483 42.059 -0.169 0.000 0.898 29 L HN 0.471 nan 8.230 nan 0.000 0.433 30 L N -0.203 120.861 121.223 -0.265 0.000 2.056 30 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 30 L C 2.268 178.901 176.870 -0.396 0.000 1.078 30 L CA 1.704 56.384 54.840 -0.268 0.000 0.749 30 L CB -0.431 41.487 42.059 -0.235 0.000 0.901 30 L HN 0.100 nan 8.230 nan 0.000 0.433 31 L N -0.608 120.223 121.223 -0.654 0.000 2.093 31 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 31 L C 2.656 179.046 176.870 -0.801 0.000 1.085 31 L CA 1.082 55.301 54.840 -1.036 0.000 0.755 31 L CB -0.954 40.046 42.059 -1.766 0.000 0.904 31 L HN 0.373 nan 8.230 nan 0.000 0.435 32 A N 0.086 122.544 122.820 -0.602 0.000 1.933 32 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 32 A C 2.519 180.072 177.584 -0.052 0.000 1.175 32 A CA 1.622 53.610 52.037 -0.082 0.000 0.628 32 A CB -0.566 18.462 19.000 0.047 0.000 0.814 32 A HN 0.396 nan 8.150 nan 0.000 0.444 33 A N -0.480 122.269 122.820 -0.119 0.000 1.930 33 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 33 A C 2.085 179.633 177.584 -0.059 0.000 1.175 33 A CA 1.345 53.344 52.037 -0.063 0.000 0.627 33 A CB -0.447 18.509 19.000 -0.072 0.000 0.815 33 A HN 0.460 nan 8.150 nan 0.000 0.443 34 L N -0.763 120.406 121.223 -0.090 0.000 2.270 34 L HA 0.108 4.448 4.340 -0.001 0.000 0.210 34 L C 1.735 178.635 176.870 0.049 0.000 1.104 34 L CA 0.165 54.993 54.840 -0.020 0.000 0.804 34 L CB -0.503 41.568 42.059 0.021 0.000 0.937 34 L HN 0.392 nan 8.230 nan 0.000 0.450 35 A N -0.770 122.100 122.820 0.084 0.000 2.366 35 A HA 0.188 4.507 4.320 -0.001 0.000 0.250 35 A C -0.660 176.980 177.584 0.094 0.000 1.099 35 A CA -0.125 52.042 52.037 0.217 0.000 0.794 35 A CB -0.107 19.094 19.000 0.335 0.000 1.056 35 A HN 0.257 nan 8.150 nan 0.000 0.499 36 H N -0.741 118.413 119.070 0.139 0.000 2.473 36 H HA 0.559 5.115 4.556 -0.001 0.000 0.327 36 H C 0.823 176.206 175.328 0.091 0.000 1.105 36 H CA 0.943 57.049 56.048 0.097 0.000 1.280 36 H CB 1.100 30.909 29.762 0.078 0.000 1.450 36 H HN 1.379 nan 8.280 nan 0.000 0.492 37 G N 1.557 110.456 108.800 0.166 0.000 2.592 37 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.684 37 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.684 37 G C -1.000 173.959 174.900 0.099 0.000 1.291 37 G CA -0.868 44.304 45.100 0.121 0.000 0.891 37 G HN 0.712 nan 8.290 nan 0.000 0.544 38 K N 0.080 120.528 120.400 0.081 0.000 2.211 38 K HA 0.653 4.972 4.320 -0.001 0.000 0.275 38 K C -0.278 176.369 176.600 0.078 0.000 1.024 38 K CA -0.323 56.011 56.287 0.078 0.000 0.887 38 K CB 0.835 33.373 32.500 0.064 0.000 1.084 38 K HN 0.539 nan 8.250 nan 0.000 0.463 39 T N 3.026 117.638 114.554 0.097 0.000 2.794 39 T HA 0.297 4.647 4.350 -0.001 0.000 0.280 39 T C -0.866 173.891 174.700 0.096 0.000 0.987 39 T CA -0.622 61.538 62.100 0.100 0.000 0.993 39 T CB 1.387 70.356 68.868 0.168 0.000 0.939 39 T HN 0.289 nan 8.240 nan 0.000 0.449 40 V N 5.283 125.249 119.914 0.087 0.000 2.357 40 V HA 0.413 4.532 4.120 -0.001 0.000 0.284 40 V C -0.216 175.944 176.094 0.110 0.000 1.018 40 V CA -0.733 61.618 62.300 0.084 0.000 0.841 40 V CB 0.966 32.827 31.823 0.063 0.000 0.991 40 V HN 0.712 nan 8.190 nan 0.000 0.437 41 L N 5.394 126.685 121.223 0.112 0.000 2.295 41 L HA 0.703 5.043 4.340 -0.001 0.000 0.285 41 L C 0.470 177.390 176.870 0.083 0.000 1.035 41 L CA -0.221 54.705 54.840 0.144 0.000 0.806 41 L CB 1.999 44.143 42.059 0.141 0.000 1.214 41 L HN 0.757 nan 8.230 nan 0.000 0.426 42 T N -1.387 113.203 114.554 0.060 0.000 2.924 42 T HA 0.307 4.656 4.350 -0.001 0.000 0.291 42 T C 0.379 175.081 174.700 0.004 0.000 1.045 42 T CA -0.732 61.380 62.100 0.021 0.000 1.015 42 T CB 1.755 70.624 68.868 0.002 0.000 1.103 42 T HN 0.778 nan 8.240 nan 0.000 0.496 43 N N -0.418 118.280 118.700 -0.003 0.000 2.741 43 N HA -0.160 4.580 4.740 -0.001 0.000 0.250 43 N C -0.402 175.106 175.510 -0.004 0.000 1.115 43 N CA -0.002 53.041 53.050 -0.012 0.000 0.724 43 N CB -0.830 37.639 38.487 -0.029 0.000 1.090 43 N HN 0.705 nan 8.380 nan 0.000 0.558 44 L N 1.605 122.833 121.223 0.009 0.000 2.456 44 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 44 L C 0.289 177.153 176.870 -0.011 0.000 1.189 44 L CA 0.103 54.948 54.840 0.008 0.000 0.846 44 L CB 0.520 42.582 42.059 0.004 0.000 1.111 44 L HN 0.215 nan 8.230 nan 0.000 0.475 45 L N 4.234 125.446 121.223 -0.018 0.000 2.380 45 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 45 L C -0.644 176.210 176.870 -0.026 0.000 1.138 45 L CA 0.229 55.051 54.840 -0.031 0.000 0.832 45 L CB 0.638 42.674 42.059 -0.037 0.000 1.124 45 L HN 0.728 nan 8.230 nan 0.000 0.454 46 D N 3.414 123.805 120.400 -0.016 0.000 2.427 46 D HA 0.557 5.197 4.640 -0.001 0.000 0.226 46 D C -0.941 175.359 176.300 -0.001 0.000 1.076 46 D CA 0.132 54.126 54.000 -0.009 0.000 0.849 46 D CB 0.775 41.579 40.800 0.007 0.000 1.052 46 D HN 0.714 nan 8.370 nan 0.000 0.515 47 S N 2.221 117.908 115.700 -0.022 0.000 2.643 47 S HA 0.311 4.780 4.470 -0.001 0.000 0.270 47 S C 0.348 174.908 174.600 -0.067 0.000 1.166 47 S CA -0.788 57.401 58.200 -0.018 0.000 0.815 47 S CB 1.165 64.361 63.200 -0.007 0.000 1.139 47 S HN 0.108 nan 8.310 nan 0.000 0.472 48 D N 1.166 121.520 120.400 -0.075 0.000 2.104 48 D HA -0.090 4.550 4.640 -0.001 0.000 0.194 48 D C 1.077 177.278 176.300 -0.164 0.000 0.994 48 D CA 1.759 55.665 54.000 -0.157 0.000 0.830 48 D CB -0.475 40.294 40.800 -0.052 0.000 0.959 48 D HN 0.618 nan 8.370 nan 0.000 0.452 49 D N -0.051 120.322 120.400 -0.046 0.000 2.144 49 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 49 D C 2.225 178.517 176.300 -0.014 0.000 0.984 49 D CA 0.384 54.393 54.000 0.014 0.000 0.834 49 D CB -0.142 40.642 40.800 -0.026 0.000 0.955 49 D HN 0.100 nan 8.370 nan 0.000 0.465 50 V N 0.421 120.303 119.914 -0.054 0.000 2.488 50 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 50 V C 2.473 178.520 176.094 -0.079 0.000 1.046 50 V CA 1.115 63.378 62.300 -0.060 0.000 1.053 50 V CB -0.360 31.427 31.823 -0.060 0.000 0.679 50 V HN 0.102 nan 8.190 nan 0.000 0.458 51 R N -0.688 119.739 120.500 -0.122 0.000 2.105 51 R HA -0.191 4.149 4.340 -0.001 0.000 0.239 51 R C 2.396 178.629 176.300 -0.112 0.000 1.135 51 R CA 1.646 57.663 56.100 -0.138 0.000 0.967 51 R CB -0.267 29.915 30.300 -0.197 0.000 0.861 51 R HN 0.570 nan 8.270 nan 0.000 0.442 52 H N -0.119 118.963 119.070 0.019 0.000 2.389 52 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 52 H C 1.942 177.274 175.328 0.007 0.000 1.081 52 H CA 1.778 57.846 56.048 0.033 0.000 1.345 52 H CB -0.243 29.529 29.762 0.018 0.000 1.393 52 H HN 0.229 nan 8.280 nan 0.000 0.520 53 M N 0.729 120.376 119.600 0.079 0.000 2.086 53 M HA -0.081 4.398 4.480 -0.001 0.000 0.261 53 M C 2.097 178.389 176.300 -0.013 0.000 1.067 53 M CA 1.315 56.620 55.300 0.009 0.000 1.116 53 M CB -0.658 31.917 32.600 -0.042 0.000 1.348 53 M HN 0.118 nan 8.290 nan 0.000 0.407 54 L N -0.200 120.995 121.223 -0.047 0.000 2.046 54 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 54 L C 2.020 178.963 176.870 0.122 0.000 1.077 54 L CA 1.763 56.555 54.840 -0.080 0.000 0.747 54 L CB -0.925 41.051 42.059 -0.138 0.000 0.896 54 L HN 0.471 nan 8.230 nan 0.000 0.432 55 N N -0.361 118.412 118.700 0.122 0.000 2.188 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 55 N C 1.919 177.509 175.510 0.134 0.000 1.018 55 N CA 0.898 54.038 53.050 0.150 0.000 0.858 55 N CB -0.130 38.451 38.487 0.156 0.000 0.989 55 N HN 0.320 nan 8.380 nan 0.000 0.426 56 A N 1.328 124.214 122.820 0.109 0.000 1.898 56 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 56 A C 2.133 179.760 177.584 0.073 0.000 1.181 56 A CA 0.912 52.995 52.037 0.078 0.000 0.620 56 A CB -0.628 18.399 19.000 0.045 0.000 0.819 56 A HN 0.154 nan 8.150 nan 0.000 0.442 57 L N -0.804 120.470 121.223 0.084 0.000 2.046 57 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 57 L C 2.787 179.753 176.870 0.159 0.000 1.077 57 L CA 1.777 56.681 54.840 0.107 0.000 0.747 57 L CB -1.079 41.041 42.059 0.102 0.000 0.896 57 L HN 0.329 nan 8.230 nan 0.000 0.432 58 T N 0.062 114.748 114.554 0.220 0.000 2.684 58 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 58 T C 1.994 176.733 174.700 0.065 0.000 1.036 58 T CA 1.453 63.627 62.100 0.124 0.000 1.148 58 T CB -0.236 68.693 68.868 0.102 0.000 0.863 58 T HN 0.460 nan 8.240 nan 0.000 0.436 59 A N 0.936 123.800 122.820 0.073 0.000 1.972 59 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 59 A C 2.110 179.720 177.584 0.044 0.000 1.169 59 A CA 1.068 53.137 52.037 0.053 0.000 0.635 59 A CB -0.692 18.344 19.000 0.060 0.000 0.810 59 A HN 0.510 nan 8.150 nan 0.000 0.446 60 L N -1.420 119.831 121.223 0.045 0.000 2.599 60 L HA 0.171 4.510 4.340 -0.001 0.000 0.230 60 L C 1.661 178.553 176.870 0.036 0.000 1.141 60 L CA 0.578 55.439 54.840 0.035 0.000 0.877 60 L CB -0.096 41.974 42.059 0.019 0.000 1.009 60 L HN 0.594 nan 8.230 nan 0.000 0.447 61 G N -0.431 108.391 108.800 0.036 0.000 2.159 61 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.227 61 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.227 61 G C 0.209 175.126 174.900 0.029 0.000 0.986 61 G CA -0.095 45.021 45.100 0.027 0.000 0.651 61 G HN 0.063 nan 8.290 nan 0.000 0.523 62 V N 1.523 121.469 119.914 0.053 0.000 2.614 62 V HA 0.523 4.642 4.120 -0.001 0.000 0.291 62 V C 0.881 177.016 176.094 0.068 0.000 1.049 62 V CA 0.292 62.639 62.300 0.078 0.000 1.038 62 V CB 1.599 33.496 31.823 0.123 0.000 0.980 62 V HN 0.344 nan 8.190 nan 0.000 0.481 63 S N 4.442 120.168 115.700 0.044 0.000 2.508 63 S HA 0.777 5.246 4.470 -0.001 0.000 0.284 63 S C -0.819 173.815 174.600 0.058 0.000 1.192 63 S CA -0.430 57.750 58.200 -0.034 0.000 1.070 63 S CB 0.785 63.970 63.200 -0.025 0.000 1.004 63 S HN 0.729 nan 8.310 nan 0.000 0.493 64 Y N -0.934 119.374 120.300 0.012 0.000 2.656 64 Y HA 0.747 5.297 4.550 -0.001 0.000 0.334 64 Y C -0.672 175.237 175.900 0.015 0.000 1.179 64 Y CA -1.310 56.799 58.100 0.015 0.000 1.050 64 Y CB 0.565 39.034 38.460 0.014 0.000 1.308 64 Y HN 0.560 nan 8.280 nan 0.000 0.456 65 T N 0.387 115.090 114.554 0.249 0.000 2.907 65 T HA 0.826 5.175 4.350 -0.001 0.000 0.292 65 T C -1.326 173.512 174.700 0.230 0.000 1.043 65 T CA -0.802 61.393 62.100 0.158 0.000 1.003 65 T CB 1.817 70.729 68.868 0.072 0.000 1.084 65 T HN 0.840 nan 8.240 nan 0.000 0.483 66 L N 2.274 123.603 121.223 0.176 0.000 2.362 66 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 66 L C 0.832 177.750 176.870 0.079 0.000 1.002 66 L CA -1.083 53.837 54.840 0.133 0.000 0.818 66 L CB 2.463 44.610 42.059 0.147 0.000 1.298 66 L HN 1.043 nan 8.230 nan 0.000 0.420 67 S N 1.136 116.871 115.700 0.059 0.000 2.617 67 S HA 0.294 4.763 4.470 -0.001 0.000 0.259 67 S C 1.235 175.857 174.600 0.038 0.000 1.301 67 S CA 0.007 58.232 58.200 0.042 0.000 0.984 67 S CB 1.267 64.488 63.200 0.034 0.000 0.954 67 S HN 0.725 nan 8.310 nan 0.000 0.572 68 A N 1.072 123.910 122.820 0.029 0.000 1.940 68 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 68 A C 1.655 179.255 177.584 0.026 0.000 1.176 68 A CA 1.893 53.946 52.037 0.026 0.000 0.631 68 A CB -1.202 17.811 19.000 0.021 0.000 0.814 68 A HN 0.980 nan 8.150 nan 0.000 0.446 69 D N -2.179 118.236 120.400 0.025 0.000 2.328 69 D HA 0.052 4.691 4.640 -0.001 0.000 0.221 69 D C 0.680 176.995 176.300 0.024 0.000 1.072 69 D CA 0.009 54.023 54.000 0.024 0.000 0.850 69 D CB -0.509 40.303 40.800 0.020 0.000 0.922 69 D HN 0.466 nan 8.370 nan 0.000 0.516 70 R N -1.256 119.261 120.500 0.028 0.000 3.875 70 R HA -0.173 4.166 4.340 -0.001 0.000 0.321 70 R C 0.712 177.022 176.300 0.015 0.000 1.196 70 R CA 1.344 57.460 56.100 0.027 0.000 0.868 70 R CB -3.032 27.283 30.300 0.024 0.000 1.333 70 R HN 0.519 nan 8.270 nan 0.000 0.522 71 T N -3.186 111.377 114.554 0.016 0.000 3.040 71 T HA 0.131 4.481 4.350 -0.001 0.000 0.250 71 T C 0.637 175.346 174.700 0.015 0.000 1.058 71 T CA -0.168 61.937 62.100 0.009 0.000 0.988 71 T CB 0.384 69.255 68.868 0.005 0.000 0.993 71 T HN 0.306 nan 8.240 nan 0.000 0.519 72 R N 0.062 120.577 120.500 0.024 0.000 2.437 72 R HA 0.650 4.990 4.340 -0.001 0.000 0.310 72 R C -1.790 174.536 176.300 0.043 0.000 0.955 72 R CA -0.705 55.415 56.100 0.033 0.000 0.851 72 R CB 1.413 31.733 30.300 0.032 0.000 1.161 72 R HN 0.305 nan 8.270 nan 0.000 0.446 73 C N 4.133 123.461 119.300 0.046 0.000 2.431 73 C HA 0.445 4.904 4.460 -0.001 0.000 0.321 73 C C -0.908 174.128 174.990 0.076 0.000 1.202 73 C CA -0.479 58.572 59.018 0.056 0.000 1.398 73 C CB 1.396 29.129 27.740 -0.011 0.000 2.047 73 C HN 0.886 nan 8.230 nan 0.000 0.465 74 E N 5.058 125.323 120.200 0.108 0.000 2.073 74 E HA 0.425 4.775 4.350 -0.001 0.000 0.269 74 E C -0.975 175.710 176.600 0.142 0.000 0.917 74 E CA -0.218 56.245 56.400 0.104 0.000 0.757 74 E CB 1.273 31.025 29.700 0.087 0.000 1.111 74 E HN 0.587 nan 8.360 nan 0.000 0.410 75 I N 3.651 124.295 120.570 0.124 0.000 2.359 75 I HA 0.173 4.343 4.170 -0.001 0.000 0.294 75 I C -0.131 176.054 176.117 0.113 0.000 0.987 75 I CA -0.607 60.779 61.300 0.142 0.000 1.225 75 I CB 1.039 39.093 38.000 0.090 0.000 1.366 75 I HN 0.365 nan 8.210 nan 0.000 0.466 76 I N 5.613 126.249 120.570 0.110 0.000 2.291 76 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 76 I C 1.056 177.210 176.117 0.062 0.000 1.064 76 I CA -0.096 61.249 61.300 0.076 0.000 1.269 76 I CB 0.183 38.218 38.000 0.058 0.000 1.418 76 I HN 0.662 nan 8.210 nan 0.000 0.485 77 G N 4.357 113.191 108.800 0.057 0.000 2.491 77 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.238 77 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.238 77 G C 0.769 175.657 174.900 -0.019 0.000 1.277 77 G CA -0.202 44.915 45.100 0.028 0.000 0.851 77 G HN 0.713 nan 8.290 nan 0.000 0.573 78 N N 0.354 119.025 118.700 -0.048 0.000 2.457 78 N HA 0.069 4.808 4.740 -0.001 0.000 0.180 78 N C 1.798 177.208 175.510 -0.167 0.000 1.050 78 N CA 1.374 54.384 53.050 -0.066 0.000 0.906 78 N CB -0.044 38.419 38.487 -0.040 0.000 0.968 78 N HN 1.057 nan 8.380 nan 0.000 0.445 79 G N -1.183 107.409 108.800 -0.347 0.000 2.246 79 G HA2 0.051 4.010 3.960 -0.001 0.000 0.273 79 G HA3 0.051 4.010 3.960 -0.001 0.000 0.273 79 G C 0.334 174.928 174.900 -0.510 0.000 1.055 79 G CA 0.576 45.093 45.100 -0.971 0.000 0.851 79 G HN 0.866 nan 8.290 nan 0.000 0.500 80 G N -1.807 106.878 108.800 -0.192 0.000 2.368 80 G HA2 0.500 4.460 3.960 -0.001 0.000 0.302 80 G HA3 0.500 4.460 3.960 -0.001 0.000 0.302 80 G C -3.011 171.884 174.900 -0.008 0.000 1.329 80 G CA -0.127 44.965 45.100 -0.014 0.000 0.935 80 G HN 0.467 nan 8.290 nan 0.000 0.590 81 P HA 0.256 nan 4.420 nan 0.000 0.264 81 P C 0.210 177.352 177.300 -0.264 0.000 1.179 81 P CA 0.081 63.110 63.100 -0.119 0.000 0.763 81 P CB 0.339 31.985 31.700 -0.090 0.000 0.806 82 L N 4.028 125.057 121.223 -0.323 0.000 2.375 82 L HA 0.369 4.709 4.340 -0.001 0.000 0.271 82 L C 0.737 177.300 176.870 -0.512 0.000 1.107 82 L CA -0.234 54.444 54.840 -0.270 0.000 0.806 82 L CB 0.358 42.331 42.059 -0.143 0.000 1.146 82 L HN 0.474 nan 8.230 nan 0.000 0.447 83 H N 1.201 120.274 119.070 0.005 0.000 2.930 83 H HA 0.802 5.358 4.556 -0.001 0.000 0.371 83 H C -0.997 174.335 175.328 0.008 0.000 1.169 83 H CA -0.701 55.351 56.048 0.007 0.000 1.157 83 H CB 2.288 32.055 29.762 0.008 0.000 1.789 83 H HN 0.718 nan 8.280 nan 0.000 0.547 84 A N 1.820 124.730 122.820 0.150 0.000 2.608 84 A HA 0.564 4.884 4.320 -0.001 0.000 0.292 84 A C -1.014 176.613 177.584 0.072 0.000 1.066 84 A CA -0.737 51.352 52.037 0.086 0.000 0.676 84 A CB 2.162 21.194 19.000 0.054 0.000 1.277 84 A HN 0.679 nan 8.150 nan 0.000 0.413 85 E N -0.751 119.478 120.200 0.048 0.000 2.447 85 E HA 0.636 4.986 4.350 -0.001 0.000 0.258 85 E C 0.501 177.117 176.600 0.027 0.000 0.916 85 E CA -0.711 55.710 56.400 0.035 0.000 0.846 85 E CB 1.430 31.144 29.700 0.024 0.000 1.517 85 E HN 2.055 nan 8.360 nan 0.000 0.418 86 G N 0.131 108.943 108.800 0.021 0.000 2.160 86 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.251 86 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.251 86 G C 0.628 175.540 174.900 0.019 0.000 1.008 86 G CA 0.461 45.572 45.100 0.018 0.000 0.724 86 G HN 1.346 nan 8.290 nan 0.000 0.514 87 A N -2.469 120.363 122.820 0.020 0.000 2.745 87 A HA -0.039 4.281 4.320 -0.001 0.000 0.296 87 A C 0.937 178.535 177.584 0.024 0.000 1.500 87 A CA 1.505 53.554 52.037 0.020 0.000 0.766 87 A CB -1.607 17.404 19.000 0.017 0.000 1.030 87 A HN 2.261 nan 8.150 nan 0.000 0.489 88 L N 0.412 121.651 121.223 0.026 0.000 2.559 88 L HA 0.290 4.630 4.340 -0.001 0.000 0.274 88 L C 0.652 177.543 176.870 0.034 0.000 1.205 88 L CA 1.228 56.086 54.840 0.031 0.000 0.907 88 L CB 0.338 42.416 42.059 0.032 0.000 1.153 88 L HN 0.493 nan 8.230 nan 0.000 0.490 89 E N 5.444 125.670 120.200 0.044 0.000 2.200 89 E HA 0.354 4.704 4.350 -0.001 0.000 0.283 89 E C -1.360 175.285 176.600 0.074 0.000 1.015 89 E CA -0.586 55.848 56.400 0.057 0.000 0.819 89 E CB 0.690 30.433 29.700 0.072 0.000 1.081 89 E HN 0.678 nan 8.360 nan 0.000 0.397 90 L N 5.661 126.920 121.223 0.061 0.000 2.280 90 L HA 0.378 4.718 4.340 -0.001 0.000 0.287 90 L C -0.498 176.413 176.870 0.068 0.000 1.023 90 L CA -0.876 54.005 54.840 0.069 0.000 0.819 90 L CB 0.814 42.890 42.059 0.027 0.000 1.212 90 L HN 0.573 nan 8.230 nan 0.000 0.420 91 F N 4.768 124.706 119.950 -0.019 0.000 2.404 91 F HA 0.350 4.877 4.527 -0.001 0.000 0.358 91 F C 0.404 176.116 175.800 -0.147 0.000 1.120 91 F CA -0.288 57.672 58.000 -0.066 0.000 1.144 91 F CB 0.678 39.652 39.000 -0.043 0.000 1.133 91 F HN 0.352 nan 8.300 nan 0.000 0.495 92 L N 6.698 127.493 121.223 -0.713 0.000 2.965 92 L HA 0.323 4.663 4.340 -0.001 0.000 0.254 92 L C 1.360 177.718 176.870 -0.852 0.000 1.220 92 L CA 0.139 54.639 54.840 -0.567 0.000 1.023 92 L CB -0.650 41.234 42.059 -0.292 0.000 1.355 92 L HN 0.998 nan 8.230 nan 0.000 0.545 93 G N 1.876 109.892 108.800 -1.307 0.000 2.629 93 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.313 93 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.313 93 G C 0.480 175.136 174.900 -0.406 0.000 1.217 93 G CA 0.779 45.415 45.100 -0.774 0.000 0.994 93 G HN 0.466 nan 8.290 nan 0.000 0.549 94 N N 1.206 119.801 118.700 -0.176 0.000 2.497 94 N HA 0.542 5.281 4.740 -0.001 0.000 0.284 94 N C 0.243 175.706 175.510 -0.078 0.000 1.459 94 N CA 0.903 53.887 53.050 -0.110 0.000 0.899 94 N CB 0.182 38.642 38.487 -0.045 0.000 1.316 94 N HN 1.047 nan 8.380 nan 0.000 0.500 95 A N -0.276 122.492 122.820 -0.087 0.000 2.527 95 A HA 0.531 4.851 4.320 -0.001 0.000 0.313 95 A C 1.497 179.044 177.584 -0.061 0.000 1.410 95 A CA -0.124 51.885 52.037 -0.048 0.000 1.060 95 A CB -0.326 18.679 19.000 0.009 0.000 1.137 95 A HN 0.340 nan 8.150 nan 0.000 0.542 96 G N 1.554 110.319 108.800 -0.057 0.000 2.432 96 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 96 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 96 G C 1.423 176.289 174.900 -0.056 0.000 1.135 96 G CA 1.577 46.645 45.100 -0.052 0.000 0.767 96 G HN 0.875 nan 8.290 nan 0.000 0.550 97 T N -2.054 112.462 114.554 -0.063 0.000 3.160 97 T HA 0.489 4.838 4.350 -0.001 0.000 0.257 97 T C 2.026 176.692 174.700 -0.056 0.000 1.147 97 T CA 1.270 63.332 62.100 -0.063 0.000 1.064 97 T CB 0.273 69.105 68.868 -0.060 0.000 0.949 97 T HN 0.292 nan 8.240 nan 0.000 0.526 98 A N 1.029 123.820 122.820 -0.049 0.000 1.969 98 A HA 0.462 4.781 4.320 -0.001 0.000 0.205 98 A C 2.086 179.638 177.584 -0.054 0.000 1.364 98 A CA 0.705 52.713 52.037 -0.049 0.000 0.756 98 A CB -0.548 18.435 19.000 -0.029 0.000 0.988 98 A HN 0.396 nan 8.150 nan 0.000 0.490 99 M N 0.120 119.685 119.600 -0.058 0.000 2.065 99 M HA -0.115 4.364 4.480 -0.001 0.000 0.259 99 M C 1.929 178.213 176.300 -0.026 0.000 1.069 99 M CA 1.829 57.098 55.300 -0.052 0.000 1.110 99 M CB -0.425 32.144 32.600 -0.052 0.000 1.328 99 M HN 0.267 nan 8.290 nan 0.000 0.405 100 R N -0.350 120.150 120.500 -0.001 0.000 2.066 100 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 100 R C -0.570 175.724 176.300 -0.010 0.000 1.131 100 R CA 1.729 57.852 56.100 0.037 0.000 0.955 100 R CB -2.248 28.115 30.300 0.105 0.000 0.851 100 R HN 0.336 nan 8.270 nan 0.000 0.432 101 P HA -0.085 nan 4.420 nan 0.000 0.217 101 P C 0.879 178.130 177.300 -0.082 0.000 1.150 101 P CA 1.105 64.164 63.100 -0.068 0.000 0.832 101 P CB 0.080 31.731 31.700 -0.083 0.000 0.787 102 L N -1.259 119.920 121.223 -0.074 0.000 2.141 102 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 102 L C 2.412 179.235 176.870 -0.078 0.000 1.094 102 L CA 1.166 55.959 54.840 -0.077 0.000 0.763 102 L CB -1.042 40.978 42.059 -0.064 0.000 0.908 102 L HN -0.048 nan 8.230 nan 0.000 0.437 103 A N 0.179 122.958 122.820 -0.070 0.000 1.933 103 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 103 A C 2.496 180.019 177.584 -0.101 0.000 1.175 103 A CA 1.874 53.866 52.037 -0.076 0.000 0.628 103 A CB -0.529 18.433 19.000 -0.064 0.000 0.814 103 A HN 0.406 nan 8.150 nan 0.000 0.444 104 A N -0.400 122.348 122.820 -0.119 0.000 1.855 104 A HA 0.328 4.648 4.320 -0.001 0.000 0.213 104 A C 2.519 179.986 177.584 -0.195 0.000 1.195 104 A CA 1.668 53.593 52.037 -0.187 0.000 0.610 104 A CB -1.102 17.776 19.000 -0.203 0.000 0.837 104 A HN 1.031 nan 8.150 nan 0.000 0.444 105 A N -0.049 122.681 122.820 -0.149 0.000 1.940 105 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 105 A C 1.926 179.441 177.584 -0.115 0.000 1.176 105 A CA 1.490 53.449 52.037 -0.130 0.000 0.631 105 A CB -0.680 18.253 19.000 -0.111 0.000 0.814 105 A HN 0.468 nan 8.150 nan 0.000 0.446 106 L N -0.687 120.475 121.223 -0.103 0.000 2.610 106 L HA -0.082 4.258 4.340 -0.001 0.000 0.232 106 L C 1.463 178.304 176.870 -0.049 0.000 1.149 106 L CA -0.142 54.645 54.840 -0.089 0.000 0.872 106 L CB -0.432 41.585 42.059 -0.071 0.000 0.992 106 L HN 0.444 nan 8.230 nan 0.000 0.447 107 C N -0.230 119.042 119.300 -0.046 0.000 2.618 107 C HA 0.161 4.621 4.460 -0.001 0.000 0.264 107 C C 1.350 176.397 174.990 0.095 0.000 1.334 107 C CA -0.652 58.379 59.018 0.022 0.000 1.731 107 C CB -0.884 26.866 27.740 0.016 0.000 1.852 107 C HN 0.250 nan 8.230 nan 0.000 0.566 108 L N 1.456 122.712 121.223 0.056 0.000 2.367 108 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 108 L C 1.221 178.191 176.870 0.167 0.000 1.129 108 L CA 1.053 55.962 54.840 0.115 0.000 0.839 108 L CB -0.174 41.920 42.059 0.059 0.000 1.133 108 L HN 0.556 nan 8.230 nan 0.000 0.453 109 G N 3.031 111.943 108.800 0.187 0.000 2.562 109 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.250 109 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.250 109 G C -0.199 174.803 174.900 0.171 0.000 1.269 109 G CA -0.131 45.095 45.100 0.209 0.000 0.919 109 G HN 0.888 nan 8.290 nan 0.000 0.574 110 S N 0.343 116.125 115.700 0.137 0.000 2.651 110 S HA 0.837 5.307 4.470 -0.001 0.000 0.291 110 S C -0.169 174.527 174.600 0.160 0.000 1.141 110 S CA -0.062 58.187 58.200 0.083 0.000 1.027 110 S CB 2.291 65.493 63.200 0.003 0.000 1.043 110 S HN 1.228 nan 8.310 nan 0.000 0.530 111 N N -0.127 118.640 118.700 0.112 0.000 3.348 111 N HA 0.384 5.123 4.740 -0.001 0.000 0.233 111 N C -2.562 172.983 175.510 0.059 0.000 1.440 111 N CA -0.350 52.773 53.050 0.121 0.000 0.887 111 N CB 2.013 40.574 38.487 0.124 0.000 1.410 111 N HN 0.797 nan 8.380 nan 0.000 0.502 112 D N 1.352 121.781 120.400 0.048 0.000 2.411 112 D HA 0.483 5.123 4.640 -0.001 0.000 0.239 112 D C -1.273 175.042 176.300 0.025 0.000 1.307 112 D CA 0.009 54.025 54.000 0.027 0.000 0.930 112 D CB 0.054 40.867 40.800 0.022 0.000 1.395 112 D HN 0.453 nan 8.370 nan 0.000 0.536 113 I N 1.525 122.105 120.570 0.016 0.000 2.647 113 I HA 0.448 4.617 4.170 -0.001 0.000 0.295 113 I C -0.455 175.663 176.117 0.002 0.000 1.078 113 I CA -1.148 60.159 61.300 0.012 0.000 1.048 113 I CB 2.680 40.685 38.000 0.008 0.000 1.239 113 I HN -0.063 nan 8.210 nan 0.000 0.421 114 V N 6.254 126.172 119.914 0.008 0.000 2.459 114 V HA 0.465 4.585 4.120 -0.001 0.000 0.295 114 V C -0.243 175.851 176.094 0.001 0.000 1.029 114 V CA -0.558 61.745 62.300 0.005 0.000 0.874 114 V CB 1.866 33.700 31.823 0.018 0.000 0.985 114 V HN 0.421 nan 8.190 nan 0.000 0.438 115 L N 4.490 125.704 121.223 -0.015 0.000 2.296 115 L HA 0.724 5.064 4.340 -0.001 0.000 0.286 115 L C 0.099 176.941 176.870 -0.047 0.000 1.023 115 L CA 0.091 54.909 54.840 -0.036 0.000 0.812 115 L CB 1.818 43.848 42.059 -0.049 0.000 1.223 115 L HN 0.737 nan 8.230 nan 0.000 0.421 116 T N 1.325 115.824 114.554 -0.092 0.000 2.654 116 T HA 0.900 5.250 4.350 -0.001 0.000 0.289 116 T C -0.492 173.974 174.700 -0.391 0.000 1.062 116 T CA 0.100 62.122 62.100 -0.131 0.000 1.041 116 T CB 2.192 71.051 68.868 -0.016 0.000 1.417 116 T HN 0.830 nan 8.240 nan 0.000 0.510 117 G N -0.021 108.493 108.800 -0.477 0.000 2.494 117 G HA2 0.485 4.444 3.960 -0.001 0.000 0.308 117 G HA3 0.485 4.444 3.960 -0.001 0.000 0.308 117 G C -1.470 173.142 174.900 -0.480 0.000 1.263 117 G CA -0.686 43.841 45.100 -0.955 0.000 0.840 117 G HN 0.759 nan 8.290 nan 0.000 0.479 118 E N 0.651 120.660 120.200 -0.319 0.000 2.409 118 E HA 0.182 4.532 4.350 -0.001 0.000 0.257 118 E C -1.480 175.119 176.600 -0.001 0.000 1.150 118 E CA -1.196 55.217 56.400 0.022 0.000 0.942 118 E CB 1.124 30.851 29.700 0.046 0.000 0.979 118 E HN 0.073 nan 8.360 nan 0.000 0.447 119 P HA -0.238 nan 4.420 nan 0.000 0.216 119 P C 1.205 178.497 177.300 -0.014 0.000 1.157 119 P CA 1.456 64.561 63.100 0.010 0.000 0.880 119 P CB 0.161 31.870 31.700 0.016 0.000 0.791 120 R N -0.640 119.857 120.500 -0.006 0.000 2.120 120 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 120 R C 2.065 178.358 176.300 -0.012 0.000 1.123 120 R CA 1.563 57.658 56.100 -0.008 0.000 0.975 120 R CB -1.487 28.819 30.300 0.010 0.000 0.866 120 R HN 0.064 nan 8.270 nan 0.000 0.446 121 M N 0.687 120.270 119.600 -0.030 0.000 2.279 121 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 121 M C 0.992 177.300 176.300 0.013 0.000 1.062 121 M CA 1.746 57.029 55.300 -0.028 0.000 1.099 121 M CB 0.008 32.545 32.600 -0.105 0.000 1.394 121 M HN 0.051 nan 8.290 nan 0.000 0.426 122 K N -0.141 120.255 120.400 -0.007 0.000 2.525 122 K HA -0.028 4.291 4.320 -0.001 0.000 0.192 122 K C 0.638 177.202 176.600 -0.060 0.000 1.029 122 K CA 0.699 56.993 56.287 0.011 0.000 1.029 122 K CB -0.011 32.480 32.500 -0.016 0.000 0.814 122 K HN 0.539 nan 8.250 nan 0.000 0.503 123 E N 0.284 120.445 120.200 -0.065 0.000 2.583 123 E HA 0.091 4.441 4.350 -0.001 0.000 0.213 123 E C -0.345 176.304 176.600 0.081 0.000 0.989 123 E CA -0.139 56.138 56.400 -0.205 0.000 0.991 123 E CB 0.763 30.368 29.700 -0.159 0.000 1.040 123 E HN 0.068 nan 8.360 nan 0.000 0.481 124 R N 2.718 123.362 120.500 0.241 0.000 2.255 124 R HA 0.248 4.588 4.340 -0.001 0.000 0.326 124 R C -2.458 174.047 176.300 0.341 0.000 0.986 124 R CA -2.075 54.175 56.100 0.251 0.000 0.847 124 R CB 0.915 31.287 30.300 0.120 0.000 1.111 124 R HN -0.038 nan 8.270 nan 0.000 0.452 125 P HA -0.052 nan 4.420 nan 0.000 0.266 125 P C -0.166 177.174 177.300 0.068 0.000 1.195 125 P CA 0.492 63.551 63.100 -0.068 0.000 0.768 125 P CB 1.029 32.724 31.700 -0.009 0.000 0.838 126 I N 1.041 121.492 120.570 -0.199 0.000 4.620 126 I HA 0.177 4.346 4.170 -0.001 0.000 0.347 126 I C 1.785 177.641 176.117 -0.435 0.000 1.302 126 I CA 0.099 61.260 61.300 -0.233 0.000 1.277 126 I CB 0.173 38.150 38.000 -0.039 0.000 1.566 126 I HN 0.399 nan 8.210 nan 0.000 0.547 127 G N 0.167 108.710 108.800 -0.427 0.000 2.442 127 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 127 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 127 G C 1.165 175.882 174.900 -0.305 0.000 1.141 127 G CA 1.374 46.294 45.100 -0.300 0.000 0.763 127 G HN 0.550 nan 8.290 nan 0.000 0.554 128 H N -0.961 117.838 119.070 -0.452 0.000 2.457 128 H HA 0.026 4.582 4.556 -0.001 0.000 0.294 128 H C 2.343 177.387 175.328 -0.473 0.000 1.064 128 H CA 0.631 56.454 56.048 -0.375 0.000 1.330 128 H CB 0.158 29.819 29.762 -0.169 0.000 1.395 128 H HN 0.319 nan 8.280 nan 0.000 0.541 129 L N 0.312 121.078 121.223 -0.763 0.000 2.072 129 L HA -0.084 4.255 4.340 -0.001 0.000 0.205 129 L C 2.076 178.819 176.870 -0.213 0.000 1.079 129 L CA 1.067 55.640 54.840 -0.445 0.000 0.752 129 L CB -0.450 41.318 42.059 -0.484 0.000 0.906 129 L HN 0.032 nan 8.230 nan 0.000 0.436 130 V N 0.271 120.060 119.914 -0.209 0.000 2.343 130 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 130 V C 2.308 178.368 176.094 -0.057 0.000 1.051 130 V CA 1.978 64.201 62.300 -0.127 0.000 1.036 130 V CB -0.814 30.930 31.823 -0.133 0.000 0.654 130 V HN 0.462 nan 8.190 nan 0.000 0.451 131 D N 0.445 120.831 120.400 -0.024 0.000 2.104 131 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 131 D C 2.233 178.553 176.300 0.033 0.000 0.994 131 D CA 1.764 55.779 54.000 0.025 0.000 0.830 131 D CB -0.384 40.454 40.800 0.064 0.000 0.959 131 D HN 0.454 nan 8.370 nan 0.000 0.452 132 A N 0.672 123.508 122.820 0.026 0.000 1.877 132 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 132 A C 2.442 180.105 177.584 0.131 0.000 1.186 132 A CA 0.943 53.022 52.037 0.069 0.000 0.620 132 A CB -0.833 18.201 19.000 0.057 0.000 0.822 132 A HN 0.202 nan 8.150 nan 0.000 0.443 133 L N -1.111 120.167 121.223 0.093 0.000 2.046 133 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 133 L C 2.870 179.872 176.870 0.219 0.000 1.077 133 L CA 1.566 56.520 54.840 0.189 0.000 0.747 133 L CB -0.450 41.626 42.059 0.029 0.000 0.896 133 L HN 0.348 nan 8.230 nan 0.000 0.432 134 R N -0.118 120.435 120.500 0.089 0.000 2.096 134 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 134 R C 2.284 178.610 176.300 0.043 0.000 1.127 134 R CA 1.101 57.231 56.100 0.051 0.000 0.968 134 R CB -0.370 29.939 30.300 0.015 0.000 0.861 134 R HN 0.311 nan 8.270 nan 0.000 0.440 135 L N -0.475 120.780 121.223 0.054 0.000 2.187 135 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 135 L C 2.135 178.994 176.870 -0.019 0.000 1.100 135 L CA 1.201 56.057 54.840 0.026 0.000 0.765 135 L CB -0.383 41.702 42.059 0.044 0.000 0.904 135 L HN 0.362 nan 8.230 nan 0.000 0.437 136 G N -1.775 107.018 108.800 -0.013 0.000 2.985 136 G HA2 0.304 4.264 3.960 -0.001 0.000 0.209 136 G HA3 0.304 4.264 3.960 -0.001 0.000 0.209 136 G C 1.154 175.815 174.900 -0.400 0.000 1.165 136 G CA 0.517 45.414 45.100 -0.338 0.000 0.776 136 G HN 0.493 nan 8.290 nan 0.000 0.541 137 G N -1.334 107.389 108.800 -0.128 0.000 2.201 137 G HA2 0.143 4.102 3.960 -0.001 0.000 0.212 137 G HA3 0.143 4.102 3.960 -0.001 0.000 0.212 137 G C 0.586 175.487 174.900 0.003 0.000 0.994 137 G CA 0.083 45.133 45.100 -0.084 0.000 0.644 137 G HN 1.240 nan 8.290 nan 0.000 0.508 138 A N 0.337 123.211 122.820 0.090 0.000 2.445 138 A HA 0.585 4.905 4.320 -0.001 0.000 0.242 138 A C 0.514 178.117 177.584 0.031 0.000 1.075 138 A CA 0.959 53.056 52.037 0.101 0.000 0.777 138 A CB 0.440 19.535 19.000 0.159 0.000 1.013 138 A HN 0.695 nan 8.150 nan 0.000 0.493 139 K N 2.348 122.756 120.400 0.013 0.000 2.263 139 K HA 0.623 4.942 4.320 -0.001 0.000 0.272 139 K C -1.453 175.120 176.600 -0.045 0.000 1.033 139 K CA -0.170 56.108 56.287 -0.016 0.000 0.884 139 K CB 0.361 32.856 32.500 -0.008 0.000 1.107 139 K HN 0.637 nan 8.250 nan 0.000 0.460 140 I N 3.078 123.593 120.570 -0.092 0.000 2.569 140 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 140 I C -0.770 175.210 176.117 -0.228 0.000 1.088 140 I CA -0.824 60.377 61.300 -0.166 0.000 1.047 140 I CB 2.630 40.492 38.000 -0.229 0.000 1.237 140 I HN 0.546 nan 8.210 nan 0.000 0.421 141 T N 4.299 118.725 114.554 -0.213 0.000 2.824 141 T HA 0.470 4.819 4.350 -0.001 0.000 0.282 141 T C -0.897 173.688 174.700 -0.191 0.000 0.993 141 T CA -0.467 61.529 62.100 -0.173 0.000 0.967 141 T CB 0.787 69.620 68.868 -0.058 0.000 0.960 141 T HN 0.126 nan 8.240 nan 0.000 0.441 142 Y N 2.797 123.096 120.300 -0.002 0.000 2.404 142 Y HA 0.269 4.819 4.550 -0.001 0.000 0.344 142 Y C 1.295 177.203 175.900 0.013 0.000 0.995 142 Y CA -0.830 57.273 58.100 0.005 0.000 1.201 142 Y CB 0.336 38.801 38.460 0.008 0.000 1.151 142 Y HN 0.562 nan 8.280 nan 0.000 0.517 143 L N 1.552 122.868 121.223 0.155 0.000 2.418 143 L HA 0.042 4.381 4.340 -0.001 0.000 0.218 143 L C 1.078 178.004 176.870 0.093 0.000 1.125 143 L CA 0.958 55.856 54.840 0.096 0.000 0.835 143 L CB 0.130 42.228 42.059 0.064 0.000 0.953 143 L HN 0.706 nan 8.230 nan 0.000 0.454 144 E N -1.080 119.188 120.200 0.114 0.000 4.072 144 E HA 0.107 4.456 4.350 -0.001 0.000 0.247 144 E C -0.292 176.349 176.600 0.067 0.000 1.033 144 E CA -0.607 55.837 56.400 0.073 0.000 1.019 144 E CB 0.332 30.064 29.700 0.054 0.000 2.662 144 E HN -0.093 nan 8.360 nan 0.000 0.514 145 Q N 2.044 121.875 119.800 0.053 0.000 2.304 145 Q HA 0.070 4.409 4.340 -0.001 0.000 0.260 145 Q C -1.004 174.975 176.000 -0.035 0.000 0.965 145 Q CA 0.090 55.911 55.803 0.030 0.000 0.898 145 Q CB 1.091 29.833 28.738 0.006 0.000 1.196 145 Q HN 0.093 nan 8.270 nan 0.000 0.402 146 E N 3.385 123.482 120.200 -0.172 0.000 2.452 146 E HA -0.072 4.278 4.350 -0.001 0.000 0.261 146 E C -0.372 175.792 176.600 -0.727 0.000 0.987 146 E CA 0.890 56.924 56.400 -0.611 0.000 0.926 146 E CB 0.157 29.668 29.700 -0.315 0.000 0.934 146 E HN 0.728 nan 8.360 nan 0.000 0.452 147 N N 1.423 119.172 118.700 -1.585 0.000 2.979 147 N HA -0.223 4.517 4.740 -0.001 0.000 0.234 147 N C -1.322 173.636 175.510 -0.919 0.000 0.938 147 N CA 1.174 53.615 53.050 -1.015 0.000 0.961 147 N CB -1.574 36.432 38.487 -0.803 0.000 1.089 147 N HN 0.427 nan 8.380 nan 0.000 0.576 148 Y N -0.786 119.382 120.300 -0.220 0.000 2.609 148 Y HA 0.562 5.112 4.550 -0.001 0.000 0.342 148 Y C -2.252 173.713 175.900 0.109 0.000 1.058 148 Y CA -1.963 56.130 58.100 -0.012 0.000 1.055 148 Y CB 1.411 39.840 38.460 -0.051 0.000 1.292 148 Y HN -0.269 nan 8.280 nan 0.000 0.476 149 P HA 0.109 nan 4.420 nan 0.000 0.272 149 P C -2.611 174.772 177.300 0.139 0.000 1.240 149 P CA -1.030 62.156 63.100 0.142 0.000 0.791 149 P CB 0.123 31.860 31.700 0.061 0.000 0.978 150 P HA 0.235 nan 4.420 nan 0.000 0.281 150 P C -1.048 176.300 177.300 0.080 0.000 1.249 150 P CA 0.170 63.308 63.100 0.064 0.000 0.810 150 P CB 0.802 32.527 31.700 0.042 0.000 1.008 151 L N 1.777 123.013 121.223 0.023 0.000 2.346 151 L HA 0.590 4.930 4.340 -0.001 0.000 0.274 151 L C 0.737 177.584 176.870 -0.038 0.000 1.007 151 L CA -0.933 53.887 54.840 -0.033 0.000 0.818 151 L CB 2.253 44.262 42.059 -0.082 0.000 1.284 151 L HN 0.338 nan 8.230 nan 0.000 0.424 152 R N 2.818 123.284 120.500 -0.056 0.000 2.265 152 R HA 0.609 4.948 4.340 -0.001 0.000 0.328 152 R C -1.482 174.784 176.300 -0.057 0.000 0.969 152 R CA -0.508 55.570 56.100 -0.037 0.000 0.832 152 R CB 0.841 31.128 30.300 -0.021 0.000 1.139 152 R HN 0.585 nan 8.270 nan 0.000 0.457 153 L N 5.038 126.237 121.223 -0.040 0.000 2.272 153 L HA 0.351 4.691 4.340 -0.001 0.000 0.289 153 L C 0.454 177.318 176.870 -0.010 0.000 1.032 153 L CA -0.282 54.536 54.840 -0.037 0.000 0.810 153 L CB 1.862 43.900 42.059 -0.035 0.000 1.205 153 L HN 0.669 nan 8.230 nan 0.000 0.422 154 Q N 2.617 122.413 119.800 -0.006 0.000 2.157 154 Q HA 0.306 4.645 4.340 -0.001 0.000 0.229 154 Q C 0.764 176.781 176.000 0.029 0.000 0.827 154 Q CA 0.006 55.816 55.803 0.012 0.000 1.055 154 Q CB 1.408 30.148 28.738 0.003 0.000 1.157 154 Q HN 0.963 nan 8.270 nan 0.000 0.482 155 G N 0.190 109.013 108.800 0.039 0.000 2.698 155 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.233 155 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.233 155 G C 0.517 175.460 174.900 0.072 0.000 1.352 155 G CA -0.213 44.928 45.100 0.068 0.000 0.879 155 G HN 0.750 nan 8.290 nan 0.000 0.567 156 G N -2.182 106.672 108.800 0.090 0.000 2.179 156 G HA2 0.093 4.052 3.960 -0.001 0.000 0.220 156 G HA3 0.093 4.052 3.960 -0.001 0.000 0.220 156 G C 0.472 175.420 174.900 0.080 0.000 0.990 156 G CA 0.530 45.670 45.100 0.067 0.000 0.646 156 G HN 2.011 nan 8.290 nan 0.000 0.517 157 F N 3.440 123.392 119.950 0.003 0.000 2.494 157 F HA 0.465 4.992 4.527 -0.001 0.000 0.369 157 F C 1.687 177.491 175.800 0.008 0.000 1.098 157 F CA 1.155 59.156 58.000 0.001 0.000 1.154 157 F CB 1.024 40.022 39.000 -0.003 0.000 1.103 157 F HN 0.125 nan 8.300 nan 0.000 0.549 158 T N 1.785 116.073 114.554 -0.443 0.000 2.990 158 T HA 0.592 4.942 4.350 -0.001 0.000 0.250 158 T C 0.916 175.386 174.700 -0.383 0.000 1.041 158 T CA 0.227 62.164 62.100 -0.271 0.000 1.010 158 T CB -0.084 68.684 68.868 -0.168 0.000 1.003 158 T HN 1.112 nan 8.240 nan 0.000 0.499 159 G N -0.093 108.194 108.800 -0.855 0.000 2.342 159 G HA2 0.434 4.394 3.960 -0.001 0.000 0.220 159 G HA3 0.434 4.394 3.960 -0.001 0.000 0.220 159 G C 0.135 174.825 174.900 -0.350 0.000 1.243 159 G CA -0.180 44.600 45.100 -0.534 0.000 1.083 159 G HN 1.755 nan 8.290 nan 0.000 0.500 160 G N -0.846 107.868 108.800 -0.143 0.000 2.472 160 G HA2 0.161 4.121 3.960 -0.001 0.000 0.205 160 G HA3 0.161 4.121 3.960 -0.001 0.000 0.205 160 G C -0.481 174.402 174.900 -0.028 0.000 1.270 160 G CA 0.308 45.357 45.100 -0.086 0.000 0.974 160 G HN 1.608 nan 8.290 nan 0.000 0.542 161 N N 0.409 119.099 118.700 -0.016 0.000 2.408 161 N HA 0.452 5.192 4.740 -0.001 0.000 0.257 161 N C -0.466 175.064 175.510 0.033 0.000 1.064 161 N CA 0.042 53.103 53.050 0.018 0.000 0.952 161 N CB 1.719 40.214 38.487 0.014 0.000 1.093 161 N HN 0.529 nan 8.380 nan 0.000 0.490 162 V N 2.521 122.478 119.914 0.072 0.000 2.487 162 V HA 0.265 4.385 4.120 -0.001 0.000 0.298 162 V C -0.341 175.810 176.094 0.096 0.000 1.028 162 V CA -0.864 61.495 62.300 0.099 0.000 0.860 162 V CB 2.152 34.078 31.823 0.171 0.000 0.991 162 V HN 0.473 nan 8.190 nan 0.000 0.427 163 D N 2.512 122.959 120.400 0.078 0.000 2.198 163 D HA 0.681 5.320 4.640 -0.001 0.000 0.247 163 D C -0.833 175.509 176.300 0.070 0.000 1.010 163 D CA -0.115 53.928 54.000 0.071 0.000 0.880 163 D CB 2.609 43.438 40.800 0.047 0.000 1.209 163 D HN 0.341 nan 8.370 nan 0.000 0.451 164 V N 1.282 121.240 119.914 0.075 0.000 2.932 164 V HA 0.208 4.328 4.120 -0.001 0.000 0.307 164 V C -1.531 174.598 176.094 0.059 0.000 1.147 164 V CA -0.799 61.544 62.300 0.073 0.000 0.951 164 V CB 2.425 34.312 31.823 0.107 0.000 1.031 164 V HN 0.433 nan 8.190 nan 0.000 0.426 165 D N 3.870 124.272 120.400 0.004 0.000 2.295 165 D HA 0.447 5.086 4.640 -0.001 0.000 0.248 165 D C 0.631 177.010 176.300 0.131 0.000 1.154 165 D CA 0.599 54.568 54.000 -0.051 0.000 0.857 165 D CB 1.818 42.343 40.800 -0.458 0.000 1.117 165 D HN 0.794 nan 8.370 nan 0.000 0.468 166 G N 1.645 110.514 108.800 0.116 0.000 3.651 166 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.279 166 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.279 166 G C 1.175 176.134 174.900 0.099 0.000 1.024 166 G CA 0.161 45.340 45.100 0.131 0.000 0.813 166 G HN 0.453 nan 8.290 nan 0.000 0.518 167 S N -0.980 114.779 115.700 0.097 0.000 2.481 167 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 167 S C 1.802 176.470 174.600 0.114 0.000 0.996 167 S CA 1.137 59.390 58.200 0.089 0.000 0.942 167 S CB 0.445 63.685 63.200 0.065 0.000 0.768 167 S HN 0.209 nan 8.310 nan 0.000 0.520 168 V N -0.359 119.636 119.914 0.135 0.000 3.090 168 V HA 0.426 4.545 4.120 -0.001 0.000 0.237 168 V C 0.295 176.389 176.094 0.001 0.000 1.209 168 V CA 0.843 63.232 62.300 0.149 0.000 1.209 168 V CB 0.984 32.962 31.823 0.259 0.000 0.971 168 V HN 0.508 nan 8.190 nan 0.000 0.477 169 S N -0.561 115.036 115.700 -0.173 0.000 2.561 169 S HA 0.393 4.863 4.470 -0.001 0.000 0.303 169 S C 0.935 175.309 174.600 -0.377 0.000 1.110 169 S CA 0.187 58.118 58.200 -0.449 0.000 1.034 169 S CB 1.800 64.324 63.200 -1.127 0.000 1.010 169 S HN 0.608 nan 8.310 nan 0.000 0.482 170 S N 3.987 119.556 115.700 -0.218 0.000 2.527 170 S HA -0.013 4.456 4.470 -0.001 0.000 0.222 170 S C 1.341 175.859 174.600 -0.137 0.000 0.985 170 S CA 0.209 58.353 58.200 -0.094 0.000 0.921 170 S CB -0.321 62.894 63.200 0.026 0.000 0.772 170 S HN 0.810 nan 8.310 nan 0.000 0.529 171 Q N -0.032 119.602 119.800 -0.275 0.000 2.226 171 Q HA -0.021 4.318 4.340 -0.001 0.000 0.204 171 Q C 1.267 177.264 176.000 -0.006 0.000 0.975 171 Q CA 1.225 56.922 55.803 -0.178 0.000 0.866 171 Q CB -0.350 28.257 28.738 -0.218 0.000 0.915 171 Q HN 0.613 nan 8.270 nan 0.000 0.440 172 F N 0.329 120.270 119.950 -0.016 0.000 2.113 172 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 172 F C 2.071 177.844 175.800 -0.044 0.000 1.103 172 F CA 0.537 58.527 58.000 -0.016 0.000 1.248 172 F CB -1.055 37.962 39.000 0.028 0.000 0.999 172 F HN 0.103 nan 8.300 nan 0.000 0.475 173 L N -0.121 121.180 121.223 0.129 0.000 2.056 173 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 173 L C 2.258 179.080 176.870 -0.081 0.000 1.078 173 L CA 2.021 56.851 54.840 -0.016 0.000 0.749 173 L CB -1.396 40.620 42.059 -0.072 0.000 0.901 173 L HN 0.108 nan 8.230 nan 0.000 0.433 174 T N -0.092 114.432 114.554 -0.049 0.000 2.720 174 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 174 T C 1.885 176.551 174.700 -0.056 0.000 1.037 174 T CA 1.542 63.609 62.100 -0.054 0.000 1.144 174 T CB -0.478 68.374 68.868 -0.027 0.000 0.864 174 T HN 0.568 nan 8.240 nan 0.000 0.444 175 A N 0.837 123.639 122.820 -0.030 0.000 1.902 175 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 175 A C 2.292 179.817 177.584 -0.098 0.000 1.181 175 A CA 1.242 53.248 52.037 -0.052 0.000 0.623 175 A CB -0.771 18.220 19.000 -0.015 0.000 0.818 175 A HN 0.495 nan 8.150 nan 0.000 0.443 176 L N -0.761 120.407 121.223 -0.092 0.000 2.056 176 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 176 L C 2.562 179.367 176.870 -0.108 0.000 1.078 176 L CA 0.957 55.717 54.840 -0.134 0.000 0.749 176 L CB -0.507 41.508 42.059 -0.074 0.000 0.901 176 L HN 0.367 nan 8.230 nan 0.000 0.433 177 L N -0.905 120.256 121.223 -0.102 0.000 2.042 177 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 177 L C 2.605 179.473 176.870 -0.003 0.000 1.076 177 L CA 1.481 56.276 54.840 -0.074 0.000 0.749 177 L CB -0.367 41.614 42.059 -0.131 0.000 0.893 177 L HN 0.315 nan 8.230 nan 0.000 0.432 178 M N -1.529 118.060 119.600 -0.017 0.000 2.319 178 M HA -0.123 4.357 4.480 -0.001 0.000 0.265 178 M C 2.090 178.444 176.300 0.090 0.000 1.068 178 M CA 1.464 56.788 55.300 0.041 0.000 1.118 178 M CB -0.455 32.103 32.600 -0.070 0.000 1.395 178 M HN 0.175 nan 8.290 nan 0.000 0.435 179 T N 0.614 115.150 114.554 -0.030 0.000 2.852 179 T HA 0.085 4.435 4.350 -0.001 0.000 0.256 179 T C 2.035 176.714 174.700 -0.035 0.000 1.038 179 T CA 1.191 63.245 62.100 -0.077 0.000 1.141 179 T CB -0.236 68.469 68.868 -0.272 0.000 0.869 179 T HN 0.440 nan 8.240 nan 0.000 0.439 180 A N 2.380 125.185 122.820 -0.025 0.000 1.927 180 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 180 A C 0.053 177.698 177.584 0.102 0.000 1.185 180 A CA 1.632 53.741 52.037 0.120 0.000 0.639 180 A CB -1.711 17.370 19.000 0.136 0.000 0.820 180 A HN 0.376 nan 8.150 nan 0.000 0.451 181 P HA -0.108 nan 4.420 nan 0.000 0.219 181 P C 1.005 178.266 177.300 -0.065 0.000 1.146 181 P CA 0.853 63.922 63.100 -0.051 0.000 0.808 181 P CB -0.089 31.503 31.700 -0.181 0.000 0.779 182 L N -2.580 118.629 121.223 -0.024 0.000 2.592 182 L HA 0.220 4.559 4.340 -0.001 0.000 0.227 182 L C 1.129 178.042 176.870 0.071 0.000 1.127 182 L CA -0.457 54.386 54.840 0.006 0.000 0.884 182 L CB -0.593 41.485 42.059 0.031 0.000 1.065 182 L HN -0.119 nan 8.230 nan 0.000 0.457 183 A N 1.296 124.190 122.820 0.123 0.000 2.371 183 A HA 0.295 4.614 4.320 -0.001 0.000 0.257 183 A C -1.199 176.432 177.584 0.078 0.000 1.089 183 A CA -1.071 51.065 52.037 0.165 0.000 0.794 183 A CB -0.010 19.170 19.000 0.300 0.000 1.029 183 A HN -0.032 nan 8.150 nan 0.000 0.488 184 P HA -0.077 nan 4.420 nan 0.000 0.218 184 P C 0.085 177.389 177.300 0.006 0.000 1.149 184 P CA 1.219 64.332 63.100 0.023 0.000 0.817 184 P CB 0.229 31.938 31.700 0.015 0.000 0.785 185 E N 0.377 120.572 120.200 -0.009 0.000 2.232 185 E HA 0.243 4.593 4.350 -0.001 0.000 0.264 185 E C -0.225 176.374 176.600 -0.002 0.000 0.973 185 E CA -0.826 55.562 56.400 -0.019 0.000 0.849 185 E CB 0.575 30.245 29.700 -0.050 0.000 1.198 185 E HN -0.004 nan 8.360 nan 0.000 0.407 186 D N 0.755 121.156 120.400 0.001 0.000 2.382 186 D HA 0.234 4.873 4.640 -0.001 0.000 0.240 186 D C -0.400 175.914 176.300 0.023 0.000 1.146 186 D CA 0.460 54.471 54.000 0.019 0.000 0.897 186 D CB 0.644 41.453 40.800 0.015 0.000 1.197 186 D HN 0.112 nan 8.370 nan 0.000 0.432 187 T N 0.274 114.863 114.554 0.058 0.000 2.886 187 T HA 0.452 4.801 4.350 -0.001 0.000 0.292 187 T C -0.551 174.206 174.700 0.094 0.000 1.012 187 T CA -0.659 61.491 62.100 0.083 0.000 0.982 187 T CB 1.631 70.601 68.868 0.169 0.000 1.018 187 T HN -0.020 nan 8.240 nan 0.000 0.451 188 V N 4.271 124.238 119.914 0.088 0.000 2.350 188 V HA 0.458 4.577 4.120 -0.001 0.000 0.285 188 V C -0.307 175.863 176.094 0.126 0.000 1.014 188 V CA -0.741 61.618 62.300 0.098 0.000 0.831 188 V CB 1.103 32.965 31.823 0.065 0.000 1.000 188 V HN 0.791 nan 8.190 nan 0.000 0.433 189 I N 5.760 126.437 120.570 0.178 0.000 2.304 189 I HA 0.472 4.641 4.170 -0.001 0.000 0.291 189 I C 0.322 176.579 176.117 0.234 0.000 1.018 189 I CA -0.280 61.140 61.300 0.200 0.000 1.260 189 I CB 0.826 38.949 38.000 0.205 0.000 1.390 189 I HN 0.413 nan 8.210 nan 0.000 0.475 190 R N 7.355 127.955 120.500 0.167 0.000 2.338 190 R HA 0.425 4.764 4.340 -0.001 0.000 0.317 190 R C -0.868 175.525 176.300 0.155 0.000 0.968 190 R CA -0.837 55.351 56.100 0.148 0.000 0.849 190 R CB 1.172 31.527 30.300 0.092 0.000 1.128 190 R HN 0.438 nan 8.270 nan 0.000 0.448 191 I N 5.807 126.486 120.570 0.182 0.000 2.396 191 I HA 0.070 4.240 4.170 -0.001 0.000 0.289 191 I C 1.596 177.773 176.117 0.101 0.000 1.056 191 I CA -0.008 61.392 61.300 0.166 0.000 1.365 191 I CB 1.029 39.161 38.000 0.220 0.000 1.407 191 I HN 0.546 nan 8.210 nan 0.000 0.509 192 K N 3.993 124.434 120.400 0.067 0.000 1.991 192 K HA -0.117 4.202 4.320 -0.001 0.000 0.212 192 K C 1.380 178.000 176.600 0.034 0.000 1.049 192 K CA 1.702 58.009 56.287 0.034 0.000 0.932 192 K CB 0.067 32.564 32.500 -0.006 0.000 0.717 192 K HN 0.878 nan 8.250 nan 0.000 0.441 193 G N -0.216 108.607 108.800 0.037 0.000 3.054 193 G HA2 0.112 4.071 3.960 -0.001 0.000 0.201 193 G HA3 0.112 4.071 3.960 -0.001 0.000 0.201 193 G C -1.051 173.883 174.900 0.056 0.000 1.694 193 G CA -0.346 44.776 45.100 0.037 0.000 0.742 193 G HN 0.083 nan 8.290 nan 0.000 0.790 194 D N -0.492 119.939 120.400 0.052 0.000 2.340 194 D HA 0.565 5.205 4.640 -0.001 0.000 0.251 194 D C -0.701 175.648 176.300 0.083 0.000 1.080 194 D CA -0.246 53.793 54.000 0.064 0.000 0.971 194 D CB 2.282 43.110 40.800 0.047 0.000 1.137 194 D HN 0.223 nan 8.370 nan 0.000 0.475 195 L N 1.718 122.997 121.223 0.094 0.000 2.322 195 L HA 0.564 4.904 4.340 -0.001 0.000 0.281 195 L C -1.212 175.706 176.870 0.080 0.000 1.014 195 L CA -0.693 54.213 54.840 0.110 0.000 0.815 195 L CB 1.600 43.758 42.059 0.165 0.000 1.247 195 L HN 0.213 nan 8.230 nan 0.000 0.421 196 V N 4.492 124.453 119.914 0.079 0.000 2.713 196 V HA 0.487 4.607 4.120 -0.001 0.000 0.307 196 V C 0.386 176.536 176.094 0.093 0.000 1.052 196 V CA -0.016 62.331 62.300 0.078 0.000 0.967 196 V CB 1.836 33.707 31.823 0.080 0.000 1.019 196 V HN 0.968 nan 8.190 nan 0.000 0.459 197 S N 3.669 119.438 115.700 0.115 0.000 3.524 197 S HA -0.202 4.267 4.470 -0.001 0.000 0.377 197 S C 1.170 175.870 174.600 0.167 0.000 0.949 197 S CA 1.226 59.532 58.200 0.177 0.000 1.264 197 S CB -1.148 62.215 63.200 0.271 0.000 0.918 197 S HN 0.891 nan 8.310 nan 0.000 0.517 198 K N 0.504 120.942 120.400 0.064 0.000 2.173 198 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 198 K C -0.822 175.802 176.600 0.039 0.000 1.046 198 K CA 1.775 58.063 56.287 0.002 0.000 0.929 198 K CB -0.613 31.746 32.500 -0.235 0.000 0.720 198 K HN 0.415 nan 8.250 nan 0.000 0.453 199 P HA -0.159 nan 4.420 nan 0.000 0.218 199 P C 0.592 177.824 177.300 -0.113 0.000 1.148 199 P CA 1.219 64.265 63.100 -0.089 0.000 0.822 199 P CB 0.001 31.583 31.700 -0.197 0.000 0.784 200 Y N -1.416 118.917 120.300 0.055 0.000 2.373 200 Y HA -0.099 4.450 4.550 -0.001 0.000 0.293 200 Y C 2.186 178.117 175.900 0.052 0.000 1.129 200 Y CA 0.334 58.459 58.100 0.042 0.000 1.226 200 Y CB -0.579 37.890 38.460 0.016 0.000 1.000 200 Y HN -0.092 nan 8.280 nan 0.000 0.549 201 I N -0.079 120.619 120.570 0.214 0.000 2.353 201 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 201 I C 1.589 177.816 176.117 0.184 0.000 1.119 201 I CA 1.264 62.674 61.300 0.183 0.000 1.417 201 I CB -1.052 37.109 38.000 0.270 0.000 1.078 201 I HN 0.230 nan 8.210 nan 0.000 0.421 202 D N 0.980 121.500 120.400 0.201 0.000 2.144 202 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 202 D C 2.371 178.736 176.300 0.108 0.000 0.984 202 D CA 1.038 55.137 54.000 0.165 0.000 0.834 202 D CB -0.061 40.825 40.800 0.143 0.000 0.955 202 D HN 0.317 nan 8.370 nan 0.000 0.465 203 I N 0.809 121.432 120.570 0.088 0.000 2.226 203 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 203 I C 2.264 178.434 176.117 0.089 0.000 1.100 203 I CA 1.066 62.418 61.300 0.085 0.000 1.374 203 I CB -0.410 37.647 38.000 0.095 0.000 1.057 203 I HN -0.018 nan 8.210 nan 0.000 0.413 204 T N 1.484 116.090 114.554 0.086 0.000 2.684 204 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 204 T C 1.953 176.685 174.700 0.054 0.000 1.036 204 T CA 1.335 63.463 62.100 0.048 0.000 1.148 204 T CB -0.351 68.532 68.868 0.026 0.000 0.863 204 T HN 0.245 nan 8.240 nan 0.000 0.436 205 L N 1.385 122.653 121.223 0.075 0.000 2.093 205 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 205 L C 2.762 179.687 176.870 0.093 0.000 1.085 205 L CA 0.888 55.779 54.840 0.085 0.000 0.755 205 L CB -0.621 41.495 42.059 0.095 0.000 0.904 205 L HN 0.289 nan 8.230 nan 0.000 0.435 206 N N 0.725 119.481 118.700 0.094 0.000 2.058 206 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 206 N C 1.863 177.443 175.510 0.115 0.000 1.037 206 N CA 1.456 54.567 53.050 0.101 0.000 0.848 206 N CB -0.025 38.524 38.487 0.103 0.000 1.021 206 N HN 0.163 nan 8.380 nan 0.000 0.422 207 L N 0.929 122.214 121.223 0.104 0.000 2.046 207 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 207 L C 2.518 179.480 176.870 0.153 0.000 1.077 207 L CA 1.116 56.018 54.840 0.103 0.000 0.747 207 L CB -1.023 41.047 42.059 0.017 0.000 0.896 207 L HN 0.296 nan 8.230 nan 0.000 0.432 208 M N -0.532 119.133 119.600 0.109 0.000 2.108 208 M HA -0.282 4.197 4.480 -0.001 0.000 0.261 208 M C 2.261 178.712 176.300 0.252 0.000 1.066 208 M CA 1.793 57.209 55.300 0.194 0.000 1.107 208 M CB -0.373 32.347 32.600 0.199 0.000 1.356 208 M HN 0.104 nan 8.290 nan 0.000 0.406 209 K N -0.299 120.201 120.400 0.167 0.000 2.097 209 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 209 K C 1.755 178.421 176.600 0.110 0.000 1.049 209 K CA 1.690 58.055 56.287 0.130 0.000 0.933 209 K CB -0.062 32.493 32.500 0.092 0.000 0.717 209 K HN 0.216 nan 8.250 nan 0.000 0.442 210 T N 0.278 114.890 114.554 0.097 0.000 2.759 210 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 210 T C 0.874 175.473 174.700 -0.168 0.000 1.042 210 T CA 1.268 63.349 62.100 -0.030 0.000 1.140 210 T CB -0.197 68.613 68.868 -0.097 0.000 0.864 210 T HN 0.186 nan 8.240 nan 0.000 0.455 211 F N 0.583 120.529 119.950 -0.007 0.000 2.664 211 F HA 0.384 4.911 4.527 -0.001 0.000 0.301 211 F C 1.705 177.620 175.800 0.193 0.000 1.126 211 F CA -0.121 57.913 58.000 0.057 0.000 1.373 211 F CB -0.080 38.890 39.000 -0.049 0.000 1.042 211 F HN 0.259 nan 8.300 nan 0.000 0.535 212 G N 0.252 109.179 108.800 0.210 0.000 2.141 212 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.242 212 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.242 212 G C -0.323 174.650 174.900 0.123 0.000 0.982 212 G CA 0.019 45.206 45.100 0.144 0.000 0.662 212 G HN 0.172 nan 8.290 nan 0.000 0.527 213 V N 0.313 120.332 119.914 0.175 0.000 2.588 213 V HA 0.675 4.794 4.120 -0.001 0.000 0.304 213 V C -0.074 176.082 176.094 0.104 0.000 1.042 213 V CA -0.784 61.575 62.300 0.097 0.000 0.877 213 V CB 1.925 33.776 31.823 0.046 0.000 0.996 213 V HN 0.365 nan 8.190 nan 0.000 0.425 214 E N 3.391 123.627 120.200 0.060 0.000 2.299 214 E HA 0.759 5.108 4.350 -0.001 0.000 0.265 214 E C -1.269 175.361 176.600 0.050 0.000 0.911 214 E CA -0.742 55.693 56.400 0.059 0.000 0.789 214 E CB 2.968 32.693 29.700 0.041 0.000 1.246 214 E HN 0.632 nan 8.360 nan 0.000 0.427 215 I N -2.541 118.065 120.570 0.060 0.000 3.264 215 I HA 0.455 4.625 4.170 -0.001 0.000 0.315 215 I C -0.635 175.511 176.117 0.048 0.000 1.154 215 I CA -0.933 60.408 61.300 0.067 0.000 0.962 215 I CB 1.589 39.655 38.000 0.111 0.000 1.265 215 I HN 0.365 nan 8.210 nan 0.000 0.463 216 E N 2.070 122.294 120.200 0.040 0.000 2.081 216 E HA 0.247 4.597 4.350 -0.001 0.000 0.276 216 E C -1.154 175.401 176.600 -0.075 0.000 0.950 216 E CA -0.480 55.909 56.400 -0.019 0.000 0.776 216 E CB 0.567 30.253 29.700 -0.022 0.000 1.094 216 E HN 0.611 nan 8.360 nan 0.000 0.402 217 N N 4.359 122.956 118.700 -0.171 0.000 2.439 217 N HA 0.045 4.785 4.740 -0.001 0.000 0.249 217 N C -1.198 174.020 175.510 -0.487 0.000 1.003 217 N CA -0.155 52.625 53.050 -0.450 0.000 0.942 217 N CB 0.962 39.200 38.487 -0.415 0.000 1.115 217 N HN 0.474 nan 8.380 nan 0.000 0.505 218 Q N 2.869 122.359 119.800 -0.516 0.000 2.571 218 Q HA 0.155 4.494 4.340 -0.001 0.000 0.222 218 Q C -0.685 175.205 176.000 -0.184 0.000 1.167 218 Q CA -0.467 55.178 55.803 -0.263 0.000 0.966 218 Q CB -0.077 28.579 28.738 -0.138 0.000 1.274 218 Q HN 0.669 nan 8.270 nan 0.000 0.552 219 H N 0.096 119.029 119.070 -0.228 0.000 2.690 219 H HA -0.261 4.294 4.556 -0.001 0.000 0.309 219 H C -0.820 174.557 175.328 0.082 0.000 1.138 219 H CA 1.018 57.046 56.048 -0.034 0.000 1.142 219 H CB -2.097 27.670 29.762 0.009 0.000 1.410 219 H HN 0.773 nan 8.280 nan 0.000 0.409 220 Y N -3.248 116.921 120.300 -0.218 0.000 4.538 220 Y HA -0.410 4.139 4.550 -0.001 0.000 0.225 220 Y C 1.587 177.463 175.900 -0.040 0.000 1.074 220 Y CA 1.506 59.529 58.100 -0.129 0.000 1.942 220 Y CB -1.882 36.655 38.460 0.128 0.000 1.618 220 Y HN 0.625 nan 8.280 nan 0.000 0.642 221 Q N -0.511 119.262 119.800 -0.045 0.000 2.402 221 Q HA 0.124 4.464 4.340 -0.001 0.000 0.231 221 Q C 0.666 176.676 176.000 0.017 0.000 0.888 221 Q CA 0.637 56.471 55.803 0.053 0.000 0.938 221 Q CB 0.971 29.739 28.738 0.050 0.000 1.086 221 Q HN 0.567 nan 8.270 nan 0.000 0.543 222 Q N -0.224 119.460 119.800 -0.194 0.000 2.353 222 Q HA 0.427 4.767 4.340 -0.001 0.000 0.275 222 Q C -1.845 173.941 176.000 -0.356 0.000 1.029 222 Q CA -0.479 55.272 55.803 -0.087 0.000 0.848 222 Q CB 1.541 30.259 28.738 -0.033 0.000 1.390 222 Q HN -0.016 nan 8.270 nan 0.000 0.401 223 F N 2.020 121.984 119.950 0.022 0.000 2.507 223 F HA 0.471 4.998 4.527 -0.001 0.000 0.328 223 F C -0.535 175.276 175.800 0.017 0.000 1.136 223 F CA -0.814 57.188 58.000 0.004 0.000 0.930 223 F CB 1.947 40.953 39.000 0.010 0.000 1.166 223 F HN 0.227 nan 8.300 nan 0.000 0.436 224 V N 4.784 124.774 119.914 0.125 0.000 2.383 224 V HA 0.499 4.619 4.120 -0.001 0.000 0.275 224 V C -0.319 175.830 176.094 0.093 0.000 1.036 224 V CA -0.678 61.675 62.300 0.088 0.000 0.889 224 V CB 1.382 33.227 31.823 0.036 0.000 0.985 224 V HN 0.508 nan 8.190 nan 0.000 0.459 225 V N 5.641 125.610 119.914 0.093 0.000 2.495 225 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 225 V C 0.020 176.146 176.094 0.052 0.000 1.031 225 V CA -1.129 61.218 62.300 0.078 0.000 0.871 225 V CB 1.972 33.852 31.823 0.096 0.000 0.988 225 V HN 0.688 nan 8.190 nan 0.000 0.432 226 K N 3.045 123.464 120.400 0.032 0.000 2.234 226 K HA 0.483 4.802 4.320 -0.001 0.000 0.282 226 K C 0.497 177.105 176.600 0.013 0.000 1.039 226 K CA -0.025 56.273 56.287 0.018 0.000 0.928 226 K CB 1.809 34.312 32.500 0.006 0.000 1.039 226 K HN 0.884 nan 8.250 nan 0.000 0.470 227 G N -0.519 108.291 108.800 0.016 0.000 2.588 227 G HA2 0.401 4.361 3.960 -0.001 0.000 0.281 227 G HA3 0.401 4.361 3.960 -0.001 0.000 0.281 227 G C 0.559 175.458 174.900 -0.001 0.000 1.236 227 G CA -0.041 45.069 45.100 0.017 0.000 0.969 227 G HN 0.677 nan 8.290 nan 0.000 0.504 228 G N -1.613 107.189 108.800 0.002 0.000 2.179 228 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 228 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 228 G C 0.398 175.283 174.900 -0.025 0.000 1.010 228 G CA 0.882 45.980 45.100 -0.004 0.000 0.736 228 G HN 0.760 nan 8.290 nan 0.000 0.513 229 Q N -0.572 119.195 119.800 -0.055 0.000 2.185 229 Q HA 0.722 5.062 4.340 -0.001 0.000 0.225 229 Q C -0.191 175.739 176.000 -0.116 0.000 0.983 229 Q CA -0.279 55.465 55.803 -0.098 0.000 0.950 229 Q CB 1.425 30.072 28.738 -0.151 0.000 1.176 229 Q HN 0.243 nan 8.270 nan 0.000 0.510 230 S N -0.244 115.377 115.700 -0.131 0.000 2.541 230 S HA 0.432 4.902 4.470 -0.001 0.000 0.280 230 S C -1.541 173.022 174.600 -0.062 0.000 1.112 230 S CA -0.675 57.497 58.200 -0.047 0.000 0.925 230 S CB 0.636 63.839 63.200 0.005 0.000 1.067 230 S HN 0.323 nan 8.310 nan 0.000 0.479 231 Y N 1.863 122.266 120.300 0.172 0.000 2.304 231 Y HA 0.451 5.000 4.550 -0.001 0.000 0.327 231 Y C 0.816 176.862 175.900 0.243 0.000 1.209 231 Y CA -0.172 58.039 58.100 0.184 0.000 1.299 231 Y CB 0.700 39.249 38.460 0.148 0.000 1.249 231 Y HN 0.389 nan 8.280 nan 0.000 0.519 232 Q N 0.985 121.021 119.800 0.393 0.000 2.356 232 Q HA 0.240 4.580 4.340 -0.001 0.000 0.270 232 Q C -0.506 175.605 176.000 0.185 0.000 1.058 232 Q CA -0.831 55.121 55.803 0.249 0.000 0.802 232 Q CB 2.305 31.115 28.738 0.120 0.000 1.303 232 Q HN 0.701 nan 8.270 nan 0.000 0.444 233 S N 3.073 118.862 115.700 0.148 0.000 2.552 233 S HA 0.094 4.563 4.470 -0.001 0.000 0.289 233 S C -1.378 173.144 174.600 -0.130 0.000 1.304 233 S CA -0.567 57.651 58.200 0.029 0.000 1.063 233 S CB 0.346 63.588 63.200 0.071 0.000 0.848 233 S HN 0.395 nan 8.310 nan 0.000 0.499 234 P HA 0.251 nan 4.420 nan 0.000 0.255 234 P C 1.076 178.310 177.300 -0.111 0.000 1.248 234 P CA 0.706 63.641 63.100 -0.276 0.000 0.807 234 P CB -0.438 30.970 31.700 -0.488 0.000 1.150 235 G N 0.906 109.667 108.800 -0.065 0.000 2.650 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 235 G C -0.064 174.847 174.900 0.018 0.000 1.263 235 G CA 0.261 45.357 45.100 -0.008 0.000 0.960 235 G HN 0.527 nan 8.290 nan 0.000 0.548 236 T N -1.637 112.935 114.554 0.031 0.000 2.799 236 T HA 0.603 4.952 4.350 -0.001 0.000 0.286 236 T C -0.795 173.965 174.700 0.100 0.000 0.973 236 T CA 0.086 62.220 62.100 0.056 0.000 1.035 236 T CB 2.128 71.014 68.868 0.030 0.000 0.932 236 T HN 1.435 nan 8.240 nan 0.000 0.469 237 Y N 3.018 123.302 120.300 -0.027 0.000 2.373 237 Y HA 0.582 5.131 4.550 -0.001 0.000 0.336 237 Y C -1.483 174.418 175.900 0.001 0.000 0.979 237 Y CA -1.814 56.270 58.100 -0.027 0.000 1.080 237 Y CB 1.661 40.099 38.460 -0.036 0.000 1.190 237 Y HN 0.839 nan 8.280 nan 0.000 0.446 238 L N 7.257 128.130 121.223 -0.583 0.000 2.257 238 L HA 0.574 4.913 4.340 -0.001 0.000 0.290 238 L C -1.239 175.298 176.870 -0.555 0.000 1.044 238 L CA -0.437 54.160 54.840 -0.405 0.000 0.810 238 L CB 0.860 42.758 42.059 -0.269 0.000 1.193 238 L HN 0.502 nan 8.230 nan 0.000 0.425 239 V N 5.535 125.320 119.914 -0.216 0.000 2.508 239 V HA 0.148 4.267 4.120 -0.001 0.000 0.281 239 V C 0.619 176.670 176.094 -0.071 0.000 1.041 239 V CA -0.530 61.733 62.300 -0.062 0.000 1.016 239 V CB 0.513 32.372 31.823 0.059 0.000 0.984 239 V HN 0.769 nan 8.190 nan 0.000 0.478 240 E N 2.877 123.050 120.200 -0.045 0.000 2.418 240 E HA 0.237 4.586 4.350 -0.001 0.000 0.261 240 E C 0.776 177.369 176.600 -0.012 0.000 1.070 240 E CA 0.204 56.588 56.400 -0.026 0.000 0.931 240 E CB 0.588 30.290 29.700 0.004 0.000 0.954 240 E HN 0.864 nan 8.360 nan 0.000 0.439 241 G N 1.437 110.230 108.800 -0.012 0.000 2.594 241 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.243 241 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.243 241 G C -0.280 174.613 174.900 -0.011 0.000 1.229 241 G CA -0.446 44.643 45.100 -0.018 0.000 0.843 241 G HN 0.501 nan 8.290 nan 0.000 0.578 242 D N 1.066 121.445 120.400 -0.034 0.000 2.336 242 D HA 0.287 4.927 4.640 -0.001 0.000 0.249 242 D C 1.291 177.588 176.300 -0.006 0.000 1.213 242 D CA 0.101 54.088 54.000 -0.022 0.000 0.870 242 D CB 1.389 42.154 40.800 -0.058 0.000 1.076 242 D HN 0.271 nan 8.370 nan 0.000 0.483 243 A N 3.162 125.983 122.820 0.002 0.000 2.015 243 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 243 A C 2.188 179.721 177.584 -0.085 0.000 1.163 243 A CA 0.983 53.014 52.037 -0.010 0.000 0.646 243 A CB 0.063 19.071 19.000 0.014 0.000 0.806 243 A HN 0.552 nan 8.150 nan 0.000 0.448 244 S N 0.119 115.773 115.700 -0.077 0.000 2.371 244 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 244 S C 2.203 176.678 174.600 -0.208 0.000 1.029 244 S CA 1.326 59.426 58.200 -0.167 0.000 0.978 244 S CB -0.250 62.923 63.200 -0.045 0.000 0.833 244 S HN 0.614 nan 8.310 nan 0.000 0.466 245 S N 1.940 117.636 115.700 -0.007 0.000 2.399 245 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 245 S C 2.181 176.874 174.600 0.156 0.000 1.022 245 S CA 0.885 59.205 58.200 0.201 0.000 0.983 245 S CB -0.426 62.809 63.200 0.058 0.000 0.803 245 S HN 0.602 nan 8.310 nan 0.000 0.480 246 A N 1.847 124.694 122.820 0.045 0.000 2.015 246 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 246 A C 2.311 179.811 177.584 -0.139 0.000 1.163 246 A CA 1.696 53.802 52.037 0.115 0.000 0.646 246 A CB -0.894 18.152 19.000 0.077 0.000 0.806 246 A HN 0.620 nan 8.150 nan 0.000 0.448 247 S N -0.688 114.678 115.700 -0.557 0.000 2.387 247 S HA -0.263 4.207 4.470 -0.001 0.000 0.230 247 S C 1.811 175.952 174.600 -0.765 0.000 1.035 247 S CA 1.673 59.263 58.200 -1.017 0.000 1.014 247 S CB -0.923 61.161 63.200 -1.860 0.000 0.836 247 S HN 0.588 nan 8.310 nan 0.000 0.466 248 Y N 1.088 121.126 120.300 -0.436 0.000 2.242 248 Y HA 0.100 4.650 4.550 -0.001 0.000 0.291 248 Y C 2.129 177.861 175.900 -0.280 0.000 1.137 248 Y CA 0.667 58.525 58.100 -0.404 0.000 1.181 248 Y CB -0.955 37.175 38.460 -0.550 0.000 0.989 248 Y HN 0.254 nan 8.280 nan 0.000 0.527 249 F N -0.796 119.264 119.950 0.184 0.000 2.163 249 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 249 F C 2.104 177.949 175.800 0.075 0.000 1.094 249 F CA 0.707 58.778 58.000 0.118 0.000 1.290 249 F CB -1.208 37.857 39.000 0.109 0.000 1.017 249 F HN -0.039 nan 8.300 nan 0.000 0.483 250 L N -0.275 121.081 121.223 0.221 0.000 2.056 250 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 250 L C 2.706 179.671 176.870 0.158 0.000 1.078 250 L CA 1.195 56.137 54.840 0.171 0.000 0.749 250 L CB -1.063 41.113 42.059 0.195 0.000 0.901 250 L HN 0.146 nan 8.230 nan 0.000 0.433 251 A N 0.059 123.004 122.820 0.208 0.000 1.930 251 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 251 A C 2.546 180.171 177.584 0.067 0.000 1.175 251 A CA 1.534 53.671 52.037 0.167 0.000 0.627 251 A CB -0.623 18.518 19.000 0.234 0.000 0.815 251 A HN 0.388 nan 8.150 nan 0.000 0.443 252 A N -0.021 122.845 122.820 0.077 0.000 1.908 252 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 252 A C 2.475 180.058 177.584 -0.002 0.000 1.181 252 A CA 2.146 54.201 52.037 0.030 0.000 0.627 252 A CB -0.935 18.123 19.000 0.097 0.000 0.818 252 A HN 1.043 nan 8.150 nan 0.000 0.445 253 A N -0.319 122.521 122.820 0.033 0.000 1.930 253 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 253 A C 2.453 180.027 177.584 -0.017 0.000 1.175 253 A CA 1.779 53.820 52.037 0.007 0.000 0.627 253 A CB -0.908 18.105 19.000 0.021 0.000 0.815 253 A HN 1.071 nan 8.150 nan 0.000 0.443 254 A N -0.369 122.444 122.820 -0.012 0.000 2.019 254 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 254 A C 2.021 179.577 177.584 -0.048 0.000 1.164 254 A CA 1.557 53.578 52.037 -0.026 0.000 0.644 254 A CB -0.482 18.503 19.000 -0.024 0.000 0.805 254 A HN 0.516 nan 8.150 nan 0.000 0.449 255 I N -2.561 117.952 120.570 -0.095 0.000 2.628 255 I HA 0.053 4.223 4.170 -0.001 0.000 0.255 255 I C 1.688 177.690 176.117 -0.192 0.000 1.119 255 I CA 1.124 62.304 61.300 -0.201 0.000 1.448 255 I CB 0.271 37.999 38.000 -0.453 0.000 1.133 255 I HN 0.049 nan 8.210 nan 0.000 0.438 256 K N 0.591 120.902 120.400 -0.148 0.000 2.644 256 K HA 0.311 4.631 4.320 -0.001 0.000 0.198 256 K C 0.119 176.686 176.600 -0.055 0.000 1.113 256 K CA -0.122 56.100 56.287 -0.108 0.000 1.073 256 K CB 0.738 33.157 32.500 -0.134 0.000 0.811 256 K HN 0.149 nan 8.250 nan 0.000 0.508 257 G N -0.662 108.113 108.800 -0.041 0.000 2.557 257 G HA2 0.544 4.504 3.960 -0.001 0.000 0.292 257 G HA3 0.544 4.504 3.960 -0.001 0.000 0.292 257 G C 0.106 174.994 174.900 -0.021 0.000 1.237 257 G CA -0.023 45.062 45.100 -0.024 0.000 0.978 257 G HN 0.422 nan 8.290 nan 0.000 0.498 258 G N -2.050 106.740 108.800 -0.017 0.000 2.829 258 G HA2 0.217 4.176 3.960 -0.001 0.000 0.628 258 G HA3 0.217 4.176 3.960 -0.001 0.000 0.628 258 G C -0.329 174.561 174.900 -0.017 0.000 1.412 258 G CA -0.025 45.064 45.100 -0.017 0.000 0.864 258 G HN 1.211 nan 8.290 nan 0.000 0.544 259 T N 0.078 114.619 114.554 -0.020 0.000 2.841 259 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 259 T C -0.220 174.466 174.700 -0.023 0.000 0.991 259 T CA -0.370 61.716 62.100 -0.023 0.000 0.966 259 T CB 1.929 70.778 68.868 -0.033 0.000 0.962 259 T HN 1.047 nan 8.240 nan 0.000 0.438 260 V N 3.896 123.804 119.914 -0.009 0.000 2.448 260 V HA 0.533 4.653 4.120 -0.001 0.000 0.295 260 V C -0.045 176.047 176.094 -0.003 0.000 1.025 260 V CA -0.869 61.431 62.300 -0.001 0.000 0.859 260 V CB 1.794 33.647 31.823 0.051 0.000 0.988 260 V HN 0.723 nan 8.190 nan 0.000 0.431 261 K N 4.404 124.785 120.400 -0.032 0.000 2.244 261 K HA 0.747 5.067 4.320 -0.001 0.000 0.260 261 K C -0.906 175.691 176.600 -0.005 0.000 0.951 261 K CA -0.532 55.738 56.287 -0.028 0.000 0.826 261 K CB 1.949 34.373 32.500 -0.126 0.000 1.108 261 K HN 0.599 nan 8.250 nan 0.000 0.433 262 V N 0.641 120.587 119.914 0.053 0.000 2.513 262 V HA 0.605 4.724 4.120 -0.001 0.000 0.299 262 V C -0.237 175.910 176.094 0.087 0.000 1.035 262 V CA -0.589 61.746 62.300 0.059 0.000 0.889 262 V CB 1.072 32.962 31.823 0.112 0.000 0.988 262 V HN 0.897 nan 8.190 nan 0.000 0.440 263 T N 0.433 115.020 114.554 0.056 0.000 2.940 263 T HA 0.824 5.173 4.350 -0.001 0.000 0.288 263 T C 0.879 175.608 174.700 0.048 0.000 1.033 263 T CA 0.079 62.225 62.100 0.078 0.000 1.033 263 T CB 1.398 70.296 68.868 0.051 0.000 1.079 263 T HN 2.401 nan 8.240 nan 0.000 0.496 264 G N 1.081 109.911 108.800 0.049 0.000 2.231 264 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.206 264 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.206 264 G C -0.037 174.878 174.900 0.025 0.000 0.996 264 G CA -0.054 45.059 45.100 0.022 0.000 0.645 264 G HN 1.480 nan 8.290 nan 0.000 0.498 265 I N -2.491 118.107 120.570 0.046 0.000 2.994 265 I HA 0.950 5.120 4.170 -0.001 0.000 0.306 265 I C 0.266 176.423 176.117 0.066 0.000 1.195 265 I CA -0.765 60.567 61.300 0.054 0.000 1.001 265 I CB 1.977 40.015 38.000 0.063 0.000 1.244 265 I HN 0.661 nan 8.210 nan 0.000 0.437 266 G N 2.776 111.633 108.800 0.095 0.000 2.634 266 G HA2 0.306 4.265 3.960 -0.001 0.000 0.309 266 G HA3 0.306 4.265 3.960 -0.001 0.000 0.309 266 G C 0.065 175.106 174.900 0.236 0.000 1.299 266 G CA -0.434 44.739 45.100 0.122 0.000 0.798 266 G HN 0.906 nan 8.290 nan 0.000 0.490 267 R N -0.476 120.156 120.500 0.220 0.000 2.193 267 R HA -0.028 4.312 4.340 -0.001 0.000 0.229 267 R C 0.960 177.224 176.300 -0.061 0.000 1.110 267 R CA 1.878 57.986 56.100 0.015 0.000 0.988 267 R CB -0.379 29.839 30.300 -0.136 0.000 0.871 267 R HN 0.398 nan 8.270 nan 0.000 0.458 268 N N 0.826 119.520 118.700 -0.011 0.000 2.336 268 N HA -0.026 4.713 4.740 -0.001 0.000 0.189 268 N C -0.143 175.369 175.510 0.004 0.000 1.113 268 N CA 0.066 53.104 53.050 -0.020 0.000 0.858 268 N CB 0.729 39.206 38.487 -0.016 0.000 0.970 268 N HN 0.135 nan 8.380 nan 0.000 0.471 269 S N 1.158 116.877 115.700 0.032 0.000 2.563 269 S HA -0.022 4.447 4.470 -0.001 0.000 0.284 269 S C 1.328 175.944 174.600 0.027 0.000 1.331 269 S CA -0.446 57.777 58.200 0.039 0.000 1.047 269 S CB 0.428 63.670 63.200 0.069 0.000 0.859 269 S HN 0.369 nan 8.310 nan 0.000 0.514 270 M N 2.400 122.018 119.600 0.030 0.000 2.558 270 M HA 0.195 4.674 4.480 -0.001 0.000 0.255 270 M C 0.371 176.671 176.300 -0.000 0.000 1.113 270 M CA 0.425 55.740 55.300 0.026 0.000 1.097 270 M CB -0.225 32.406 32.600 0.051 0.000 1.426 270 M HN 0.556 nan 8.290 nan 0.000 0.488 271 Q N 1.508 121.307 119.800 -0.001 0.000 2.304 271 Q HA 0.278 4.617 4.340 -0.001 0.000 0.260 271 Q C 1.230 177.190 176.000 -0.067 0.000 0.965 271 Q CA 0.025 55.798 55.803 -0.050 0.000 0.898 271 Q CB 1.442 30.171 28.738 -0.016 0.000 1.196 271 Q HN 0.524 nan 8.270 nan 0.000 0.402 272 G N 2.565 111.260 108.800 -0.175 0.000 2.443 272 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.219 272 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.219 272 G C 0.551 175.425 174.900 -0.044 0.000 1.131 272 G CA 0.369 45.396 45.100 -0.122 0.000 0.775 272 G HN 0.581 nan 8.290 nan 0.000 0.547 273 D N 0.474 120.839 120.400 -0.058 0.000 2.392 273 D HA -0.064 4.575 4.640 -0.001 0.000 0.228 273 D C 2.543 178.902 176.300 0.098 0.000 1.003 273 D CA 0.220 54.225 54.000 0.009 0.000 0.917 273 D CB -0.143 40.638 40.800 -0.032 0.000 0.890 273 D HN 0.633 nan 8.370 nan 0.000 0.532 274 I N -2.122 118.523 120.570 0.125 0.000 2.756 274 I HA -0.083 4.087 4.170 -0.001 0.000 0.262 274 I C 1.601 177.916 176.117 0.330 0.000 1.225 274 I CA 0.654 62.098 61.300 0.239 0.000 1.472 274 I CB -0.104 38.083 38.000 0.311 0.000 1.094 274 I HN -0.206 nan 8.210 nan 0.000 0.454 275 R N 0.718 121.363 120.500 0.243 0.000 2.328 275 R HA -0.065 4.274 4.340 -0.001 0.000 0.207 275 R C 1.873 178.310 176.300 0.228 0.000 1.056 275 R CA 0.805 57.053 56.100 0.246 0.000 1.016 275 R CB -0.873 29.567 30.300 0.234 0.000 0.872 275 R HN 0.498 nan 8.270 nan 0.000 0.471 276 F N 1.696 121.680 119.950 0.057 0.000 2.171 276 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 276 F C 2.163 177.981 175.800 0.029 0.000 1.090 276 F CA 1.168 59.171 58.000 0.005 0.000 1.293 276 F CB -0.130 38.837 39.000 -0.055 0.000 1.013 276 F HN 0.017 nan 8.300 nan 0.000 0.486 277 A N 0.175 123.064 122.820 0.115 0.000 1.940 277 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 277 A C 2.018 179.595 177.584 -0.012 0.000 1.176 277 A CA 1.991 54.014 52.037 -0.022 0.000 0.631 277 A CB -0.988 17.963 19.000 -0.082 0.000 0.814 277 A HN 0.486 nan 8.150 nan 0.000 0.446 278 D N -0.166 120.302 120.400 0.114 0.000 2.144 278 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 278 D C 2.052 178.342 176.300 -0.016 0.000 0.984 278 D CA 1.517 55.576 54.000 0.099 0.000 0.834 278 D CB -0.298 40.584 40.800 0.136 0.000 0.955 278 D HN 0.289 nan 8.370 nan 0.000 0.465 279 V N 1.430 121.279 119.914 -0.108 0.000 2.358 279 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 279 V C 2.698 178.657 176.094 -0.225 0.000 1.047 279 V CA 0.994 63.194 62.300 -0.166 0.000 1.035 279 V CB -0.470 31.204 31.823 -0.247 0.000 0.658 279 V HN 0.179 nan 8.190 nan 0.000 0.452 280 L N -0.107 120.903 121.223 -0.356 0.000 2.083 280 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 280 L C 2.604 179.399 176.870 -0.124 0.000 1.083 280 L CA 1.976 56.659 54.840 -0.263 0.000 0.752 280 L CB -0.575 41.311 42.059 -0.289 0.000 0.899 280 L HN 0.438 nan 8.230 nan 0.000 0.433 281 E N 0.730 120.879 120.200 -0.085 0.000 2.077 281 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 281 E C 2.236 178.823 176.600 -0.022 0.000 0.989 281 E CA 1.293 57.678 56.400 -0.026 0.000 0.800 281 E CB 0.073 29.788 29.700 0.025 0.000 0.746 281 E HN 0.283 nan 8.360 nan 0.000 0.452 282 K N -0.017 120.366 120.400 -0.029 0.000 2.147 282 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 282 K C 1.935 178.521 176.600 -0.025 0.000 1.049 282 K CA 1.359 57.634 56.287 -0.021 0.000 0.936 282 K CB -0.001 32.488 32.500 -0.019 0.000 0.722 282 K HN 0.205 nan 8.250 nan 0.000 0.446 283 M N -1.176 118.399 119.600 -0.041 0.000 2.562 283 M HA 0.048 4.528 4.480 -0.001 0.000 0.257 283 M C 0.992 177.281 176.300 -0.018 0.000 1.099 283 M CA 1.113 56.395 55.300 -0.030 0.000 1.099 283 M CB 0.785 33.360 32.600 -0.043 0.000 1.427 283 M HN 0.504 nan 8.290 nan 0.000 0.489 284 G N -0.145 108.644 108.800 -0.019 0.000 2.227 284 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.168 284 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.168 284 G C 0.080 174.972 174.900 -0.012 0.000 1.006 284 G CA -0.210 44.884 45.100 -0.010 0.000 0.684 284 G HN 0.602 nan 8.290 nan 0.000 0.489 285 A N 0.023 122.828 122.820 -0.025 0.000 2.271 285 A HA 0.808 5.127 4.320 -0.001 0.000 0.288 285 A C 0.469 178.042 177.584 -0.020 0.000 1.094 285 A CA 0.670 52.692 52.037 -0.026 0.000 0.828 285 A CB 0.653 19.627 19.000 -0.044 0.000 1.091 285 A HN 0.606 nan 8.150 nan 0.000 0.493 286 T N 1.875 116.419 114.554 -0.017 0.000 2.829 286 T HA 0.538 4.887 4.350 -0.001 0.000 0.282 286 T C -0.364 174.319 174.700 -0.029 0.000 0.990 286 T CA -0.049 62.046 62.100 -0.008 0.000 1.028 286 T CB 0.429 69.297 68.868 0.000 0.000 0.951 286 T HN 0.364 nan 8.240 nan 0.000 0.460 287 I N 2.064 122.617 120.570 -0.029 0.000 2.509 287 I HA 0.424 4.594 4.170 -0.001 0.000 0.293 287 I C -0.293 175.767 176.117 -0.095 0.000 1.020 287 I CA -0.685 60.544 61.300 -0.119 0.000 1.088 287 I CB 1.676 39.574 38.000 -0.171 0.000 1.267 287 I HN 0.651 nan 8.210 nan 0.000 0.430 288 C N 4.788 123.999 119.300 -0.149 0.000 2.417 288 C HA 0.570 5.029 4.460 -0.001 0.000 0.324 288 C C -0.664 174.223 174.990 -0.172 0.000 1.240 288 C CA -0.667 58.346 59.018 -0.008 0.000 1.632 288 C CB 1.079 28.905 27.740 0.142 0.000 2.241 288 C HN 0.725 nan 8.230 nan 0.000 0.499 289 W N 1.680 122.959 121.300 -0.036 0.000 2.573 289 W HA 0.617 5.277 4.660 -0.001 0.000 0.326 289 W C 0.437 176.673 176.519 -0.473 0.000 1.049 289 W CA 0.047 57.265 57.345 -0.212 0.000 1.220 289 W CB 1.616 31.000 29.460 -0.126 0.000 1.373 289 W HN 0.966 nan 8.180 nan 0.000 0.507 290 G N 0.694 109.096 108.800 -0.662 0.000 3.015 290 G HA2 0.125 4.084 3.960 -0.001 0.000 0.281 290 G HA3 0.125 4.084 3.960 -0.001 0.000 0.281 290 G C -0.195 174.509 174.900 -0.326 0.000 1.386 290 G CA -0.407 44.197 45.100 -0.827 0.000 0.959 290 G HN 0.400 nan 8.290 nan 0.000 0.522 291 D N -1.066 119.231 120.400 -0.172 0.000 2.117 291 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 291 D C 0.429 176.711 176.300 -0.030 0.000 0.982 291 D CA 1.188 55.156 54.000 -0.053 0.000 0.828 291 D CB 0.370 41.168 40.800 -0.004 0.000 0.967 291 D HN 0.318 nan 8.370 nan 0.000 0.464 292 D N -1.443 118.953 120.400 -0.006 0.000 2.650 292 D HA 0.086 4.725 4.640 -0.001 0.000 0.265 292 D C -1.078 175.302 176.300 0.133 0.000 1.339 292 D CA -0.402 53.631 54.000 0.056 0.000 0.816 292 D CB 0.111 40.955 40.800 0.073 0.000 1.091 292 D HN 0.210 nan 8.370 nan 0.000 0.483 293 Y N -1.702 118.624 120.300 0.042 0.000 2.656 293 Y HA 0.618 5.167 4.550 -0.001 0.000 0.334 293 Y C -1.804 174.090 175.900 -0.010 0.000 1.179 293 Y CA -1.467 56.639 58.100 0.010 0.000 1.050 293 Y CB 0.956 39.412 38.460 -0.008 0.000 1.308 293 Y HN -0.215 nan 8.280 nan 0.000 0.456 294 I N 2.851 123.489 120.570 0.113 0.000 2.569 294 I HA 0.613 4.782 4.170 -0.001 0.000 0.290 294 I C -0.887 175.258 176.117 0.047 0.000 1.088 294 I CA -0.809 60.410 61.300 -0.136 0.000 1.047 294 I CB 2.503 40.288 38.000 -0.358 0.000 1.237 294 I HN 0.841 nan 8.210 nan 0.000 0.421 295 S N 4.267 119.972 115.700 0.009 0.000 2.599 295 S HA 0.735 5.205 4.470 -0.001 0.000 0.294 295 S C -1.049 173.508 174.600 -0.072 0.000 1.094 295 S CA -0.717 57.487 58.200 0.007 0.000 0.931 295 S CB 2.167 65.385 63.200 0.030 0.000 1.093 295 S HN 0.768 nan 8.310 nan 0.000 0.488 296 C N 2.067 121.343 119.300 -0.039 0.000 2.547 296 C HA 0.848 5.308 4.460 -0.001 0.000 0.313 296 C C -0.502 174.475 174.990 -0.022 0.000 1.191 296 C CA 0.096 59.089 59.018 -0.043 0.000 1.474 296 C CB 0.602 28.327 27.740 -0.025 0.000 2.081 296 C HN 1.003 nan 8.230 nan 0.000 0.476 297 T N 4.373 118.913 114.554 -0.023 0.000 2.841 297 T HA 0.440 4.790 4.350 -0.001 0.000 0.283 297 T C -0.430 174.260 174.700 -0.016 0.000 1.000 297 T CA -0.420 61.670 62.100 -0.017 0.000 0.977 297 T CB 1.206 70.066 68.868 -0.013 0.000 0.979 297 T HN 0.826 nan 8.240 nan 0.000 0.446 298 R N 1.798 122.288 120.500 -0.016 0.000 2.537 298 R HA 0.383 4.723 4.340 -0.001 0.000 0.281 298 R C 0.811 177.105 176.300 -0.011 0.000 0.988 298 R CA 0.836 56.926 56.100 -0.016 0.000 1.077 298 R CB -0.292 29.997 30.300 -0.018 0.000 0.932 298 R HN 0.842 nan 8.270 nan 0.000 0.409 299 G N 3.390 112.185 108.800 -0.009 0.000 2.581 299 G HA2 0.214 4.174 3.960 -0.001 0.000 0.194 299 G HA3 0.214 4.174 3.960 -0.001 0.000 0.194 299 G C -0.742 174.158 174.900 0.000 0.000 1.814 299 G CA 0.262 45.360 45.100 -0.004 0.000 0.745 299 G HN 0.708 nan 8.290 nan 0.000 0.802 300 E N -1.319 118.882 120.200 0.001 0.000 2.450 300 E HA 0.708 5.058 4.350 -0.001 0.000 0.272 300 E C -2.076 174.530 176.600 0.010 0.000 0.967 300 E CA -0.905 55.501 56.400 0.009 0.000 0.818 300 E CB 2.324 32.031 29.700 0.011 0.000 1.401 300 E HN 0.256 nan 8.360 nan 0.000 0.450 301 L N 1.887 123.124 121.223 0.022 0.000 2.504 301 L HA 0.445 4.785 4.340 -0.001 0.000 0.265 301 L C -1.724 175.165 176.870 0.032 0.000 0.975 301 L CA -0.335 54.522 54.840 0.028 0.000 0.864 301 L CB 1.376 43.467 42.059 0.052 0.000 1.212 301 L HN 0.502 nan 8.230 nan 0.000 0.416 302 N N 2.806 121.517 118.700 0.018 0.000 2.370 302 N HA 0.686 5.426 4.740 -0.001 0.000 0.303 302 N C -0.288 175.230 175.510 0.012 0.000 1.103 302 N CA -0.497 52.562 53.050 0.015 0.000 0.848 302 N CB 2.261 40.752 38.487 0.008 0.000 1.235 302 N HN 0.650 nan 8.380 nan 0.000 0.496 303 A N 1.542 124.370 122.820 0.014 0.000 2.448 303 A HA 0.459 4.778 4.320 -0.001 0.000 0.239 303 A C 0.438 178.024 177.584 0.004 0.000 1.080 303 A CA 0.013 52.057 52.037 0.011 0.000 0.779 303 A CB -0.172 18.834 19.000 0.011 0.000 1.026 303 A HN 0.727 nan 8.150 nan 0.000 0.499 304 I N -2.213 118.359 120.570 0.003 0.000 3.074 304 I HA 0.719 4.889 4.170 -0.001 0.000 0.310 304 I C -1.310 174.806 176.117 -0.002 0.000 1.153 304 I CA -0.948 60.351 61.300 -0.002 0.000 0.993 304 I CB 2.581 40.578 38.000 -0.005 0.000 1.237 304 I HN 0.443 nan 8.210 nan 0.000 0.443 305 D N 5.388 125.783 120.400 -0.008 0.000 2.421 305 D HA 0.599 5.238 4.640 -0.001 0.000 0.254 305 D C -1.105 175.186 176.300 -0.015 0.000 1.238 305 D CA -0.235 53.755 54.000 -0.016 0.000 0.919 305 D CB 1.342 42.125 40.800 -0.028 0.000 1.152 305 D HN 0.819 nan 8.370 nan 0.000 0.552 306 M N 1.183 120.779 119.600 -0.006 0.000 2.644 306 M HA 0.470 4.949 4.480 -0.001 0.000 0.273 306 M C -1.445 174.865 176.300 0.018 0.000 1.253 306 M CA -0.969 54.334 55.300 0.006 0.000 0.852 306 M CB 2.212 34.828 32.600 0.028 0.000 1.708 306 M HN -0.088 nan 8.290 nan 0.000 0.471 307 D N 2.035 122.452 120.400 0.029 0.000 2.390 307 D HA 0.272 4.912 4.640 -0.001 0.000 0.249 307 D C -0.234 176.152 176.300 0.143 0.000 1.144 307 D CA 0.075 54.103 54.000 0.047 0.000 0.880 307 D CB 1.034 41.851 40.800 0.028 0.000 1.182 307 D HN 0.702 nan 8.370 nan 0.000 0.451 308 M N 3.081 122.741 119.600 0.100 0.000 2.502 308 M HA 0.046 4.526 4.480 -0.001 0.000 0.351 308 M C 1.036 177.385 176.300 0.082 0.000 1.118 308 M CA -0.059 55.297 55.300 0.094 0.000 0.952 308 M CB -0.827 31.777 32.600 0.008 0.000 1.424 308 M HN 0.459 nan 8.290 nan 0.000 0.529 309 N N 0.616 119.409 118.700 0.155 0.000 2.443 309 N HA -0.207 4.533 4.740 -0.001 0.000 0.184 309 N C 1.544 177.162 175.510 0.180 0.000 1.037 309 N CA 1.399 54.529 53.050 0.134 0.000 0.896 309 N CB -0.373 38.179 38.487 0.110 0.000 0.959 309 N HN 0.427 nan 8.380 nan 0.000 0.442 310 H N 0.665 119.769 119.070 0.057 0.000 2.548 310 H HA 0.098 4.654 4.556 -0.001 0.000 0.268 310 H C 0.795 176.166 175.328 0.072 0.000 0.975 310 H CA 0.442 56.518 56.048 0.047 0.000 1.195 310 H CB -0.173 29.598 29.762 0.015 0.000 1.397 310 H HN 0.609 nan 8.280 nan 0.000 0.572 311 I N -1.647 118.749 120.570 -0.290 0.000 2.908 311 I HA 0.285 4.455 4.170 -0.001 0.000 0.319 311 I C -2.330 173.807 176.117 0.032 0.000 1.471 311 I CA -1.977 59.232 61.300 -0.152 0.000 0.809 311 I CB 1.798 39.635 38.000 -0.271 0.000 2.186 311 I HN -0.269 nan 8.210 nan 0.000 0.607 312 P HA -0.155 nan 4.420 nan 0.000 0.216 312 P C 0.498 177.980 177.300 0.303 0.000 1.150 312 P CA 1.500 64.788 63.100 0.314 0.000 0.837 312 P CB 0.432 32.309 31.700 0.295 0.000 0.786 313 D N 0.394 120.872 120.400 0.130 0.000 2.106 313 D HA -0.027 4.613 4.640 -0.001 0.000 0.203 313 D C 2.259 178.505 176.300 -0.090 0.000 0.977 313 D CA 1.588 55.577 54.000 -0.018 0.000 0.844 313 D CB -1.102 39.700 40.800 0.003 0.000 1.002 313 D HN 0.084 nan 8.370 nan 0.000 0.461 314 A N 0.936 123.694 122.820 -0.103 0.000 2.070 314 A HA 0.015 4.334 4.320 -0.001 0.000 0.220 314 A C 2.203 179.751 177.584 -0.060 0.000 1.159 314 A CA 1.769 53.630 52.037 -0.293 0.000 0.656 314 A CB -0.616 18.173 19.000 -0.351 0.000 0.800 314 A HN 0.213 nan 8.150 nan 0.000 0.453 315 A N -0.242 122.664 122.820 0.143 0.000 2.024 315 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 315 A C 2.135 179.930 177.584 0.351 0.000 1.164 315 A CA 1.707 53.921 52.037 0.296 0.000 0.643 315 A CB -0.585 18.620 19.000 0.343 0.000 0.806 315 A HN 0.567 nan 8.150 nan 0.000 0.451 316 M N -0.760 118.954 119.600 0.191 0.000 2.202 316 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 316 M C 2.035 178.347 176.300 0.020 0.000 1.063 316 M CA 1.847 57.143 55.300 -0.006 0.000 1.097 316 M CB -0.735 31.634 32.600 -0.385 0.000 1.382 316 M HN 0.406 nan 8.290 nan 0.000 0.413 317 T N 0.974 115.519 114.554 -0.015 0.000 2.833 317 T HA -0.053 4.297 4.350 -0.001 0.000 0.269 317 T C 1.763 176.557 174.700 0.157 0.000 1.054 317 T CA 0.913 63.011 62.100 -0.003 0.000 1.135 317 T CB -0.119 68.566 68.868 -0.305 0.000 0.869 317 T HN 0.230 nan 8.240 nan 0.000 0.466 318 I N 1.713 122.440 120.570 0.262 0.000 2.394 318 I HA -0.051 4.118 4.170 -0.001 0.000 0.251 318 I C 2.869 179.063 176.117 0.129 0.000 1.136 318 I CA 0.719 62.136 61.300 0.196 0.000 1.425 318 I CB -1.602 36.497 38.000 0.165 0.000 1.079 318 I HN 0.185 nan 8.210 nan 0.000 0.425 319 A N 1.164 124.070 122.820 0.142 0.000 1.933 319 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 319 A C 2.403 179.983 177.584 -0.007 0.000 1.175 319 A CA 2.527 54.627 52.037 0.105 0.000 0.628 319 A CB -0.979 18.140 19.000 0.198 0.000 0.814 319 A HN 0.543 nan 8.150 nan 0.000 0.444 320 T N -2.950 111.555 114.554 -0.083 0.000 3.009 320 T HA 0.318 4.667 4.350 -0.001 0.000 0.258 320 T C 1.933 176.659 174.700 0.042 0.000 1.063 320 T CA 1.066 63.065 62.100 -0.167 0.000 1.139 320 T CB -0.343 68.290 68.868 -0.392 0.000 0.890 320 T HN 0.496 nan 8.240 nan 0.000 0.471 321 A N 1.861 124.753 122.820 0.120 0.000 2.019 321 A HA 0.352 4.672 4.320 -0.001 0.000 0.219 321 A C 2.716 180.426 177.584 0.210 0.000 1.164 321 A CA 1.539 53.715 52.037 0.233 0.000 0.644 321 A CB -1.272 17.823 19.000 0.158 0.000 0.805 321 A HN 0.711 nan 8.150 nan 0.000 0.449 322 A N -0.161 122.716 122.820 0.095 0.000 2.076 322 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 322 A C 1.986 179.564 177.584 -0.009 0.000 1.160 322 A CA 1.346 53.412 52.037 0.049 0.000 0.653 322 A CB -0.598 18.422 19.000 0.032 0.000 0.801 322 A HN 0.511 nan 8.150 nan 0.000 0.455 323 L N -2.262 118.901 121.223 -0.099 0.000 2.265 323 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 323 L C 1.527 178.125 176.870 -0.453 0.000 1.117 323 L CA 0.919 55.563 54.840 -0.328 0.000 0.782 323 L CB -0.343 41.386 42.059 -0.550 0.000 0.914 323 L HN 0.455 nan 8.230 nan 0.000 0.441 324 F N -0.501 119.451 119.950 0.003 0.000 2.695 324 F HA 0.327 4.854 4.527 -0.001 0.000 0.303 324 F C 1.288 177.092 175.800 0.007 0.000 1.091 324 F CA -0.435 57.570 58.000 0.008 0.000 1.300 324 F CB -0.052 38.953 39.000 0.010 0.000 1.071 324 F HN -0.118 nan 8.300 nan 0.000 0.578 325 A N 0.614 123.509 122.820 0.124 0.000 2.279 325 A HA 0.488 4.807 4.320 -0.001 0.000 0.303 325 A C 0.083 177.695 177.584 0.046 0.000 1.108 325 A CA -0.677 51.408 52.037 0.081 0.000 0.830 325 A CB 0.526 19.561 19.000 0.059 0.000 1.106 325 A HN 0.168 nan 8.150 nan 0.000 0.493 326 K N 1.032 121.455 120.400 0.038 0.000 2.285 326 K HA 0.502 4.821 4.320 -0.001 0.000 0.286 326 K C 0.407 177.017 176.600 0.017 0.000 1.072 326 K CA 0.757 57.059 56.287 0.025 0.000 0.913 326 K CB 0.658 33.172 32.500 0.024 0.000 1.067 326 K HN 1.391 nan 8.250 nan 0.000 0.479 327 G N 1.713 110.520 108.800 0.012 0.000 2.566 327 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.599 327 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.599 327 G C -0.807 174.098 174.900 0.008 0.000 1.292 327 G CA -1.115 43.990 45.100 0.008 0.000 0.922 327 G HN 0.400 nan 8.290 nan 0.000 0.514 328 T N 1.496 116.055 114.554 0.008 0.000 2.767 328 T HA 0.624 4.974 4.350 -0.001 0.000 0.288 328 T C 0.387 175.094 174.700 0.012 0.000 0.963 328 T CA 0.337 62.444 62.100 0.011 0.000 1.019 328 T CB 1.247 70.122 68.868 0.012 0.000 0.923 328 T HN 0.709 nan 8.240 nan 0.000 0.468 329 T N 3.569 118.134 114.554 0.018 0.000 2.837 329 T HA 0.523 4.872 4.350 -0.001 0.000 0.285 329 T C -0.007 174.710 174.700 0.028 0.000 0.984 329 T CA -0.465 61.648 62.100 0.021 0.000 1.049 329 T CB 0.964 69.848 68.868 0.027 0.000 0.947 329 T HN 0.513 nan 8.240 nan 0.000 0.472 330 T N 4.081 118.646 114.554 0.018 0.000 2.841 330 T HA 0.512 4.862 4.350 -0.001 0.000 0.285 330 T C -0.560 174.146 174.700 0.008 0.000 0.991 330 T CA -0.620 61.494 62.100 0.023 0.000 0.966 330 T CB 0.596 69.456 68.868 -0.015 0.000 0.962 330 T HN 0.333 nan 8.240 nan 0.000 0.438 331 L N 4.063 125.291 121.223 0.008 0.000 2.305 331 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 331 L C 0.398 177.231 176.870 -0.062 0.000 1.013 331 L CA -0.844 53.969 54.840 -0.045 0.000 0.819 331 L CB 1.313 43.314 42.059 -0.097 0.000 1.227 331 L HN 0.396 nan 8.230 nan 0.000 0.417 332 R N 1.761 122.230 120.500 -0.051 0.000 2.902 332 R HA 0.390 4.730 4.340 -0.001 0.000 0.258 332 R C 0.024 176.294 176.300 -0.051 0.000 1.071 332 R CA -1.096 54.989 56.100 -0.026 0.000 1.024 332 R CB 0.807 31.085 30.300 -0.038 0.000 1.184 332 R HN 0.575 nan 8.270 nan 0.000 0.492 333 N N 1.163 119.854 118.700 -0.014 0.000 2.756 333 N HA -0.147 4.593 4.740 -0.001 0.000 0.248 333 N C -0.564 174.909 175.510 -0.062 0.000 1.062 333 N CA 0.683 53.731 53.050 -0.004 0.000 0.696 333 N CB -0.841 37.657 38.487 0.018 0.000 0.946 333 N HN 0.637 nan 8.380 nan 0.000 0.548 334 I N -3.220 117.243 120.570 -0.177 0.000 3.424 334 I HA 0.216 4.386 4.170 -0.001 0.000 0.339 334 I C 1.386 177.345 176.117 -0.263 0.000 1.549 334 I CA -0.893 60.185 61.300 -0.370 0.000 1.049 334 I CB -0.246 37.140 38.000 -1.023 0.000 1.439 334 I HN 0.078 nan 8.210 nan 0.000 0.500 335 Y N 4.123 124.324 120.300 -0.165 0.000 2.151 335 Y HA -0.327 4.223 4.550 -0.001 0.000 0.284 335 Y C 2.417 178.299 175.900 -0.030 0.000 1.166 335 Y CA 2.456 60.470 58.100 -0.145 0.000 1.163 335 Y CB -0.200 38.198 38.460 -0.104 0.000 0.974 335 Y HN 0.603 nan 8.280 nan 0.000 0.511 336 N N -0.957 117.687 118.700 -0.093 0.000 2.519 336 N HA -0.242 4.497 4.740 -0.001 0.000 0.186 336 N C 1.287 176.792 175.510 -0.008 0.000 1.062 336 N CA 1.329 54.323 53.050 -0.094 0.000 0.910 336 N CB -1.376 37.151 38.487 0.067 0.000 0.958 336 N HN 0.457 nan 8.380 nan 0.000 0.445 337 W N 1.809 122.976 121.300 -0.222 0.000 2.364 337 W HA 0.051 4.710 4.660 -0.001 0.000 0.281 337 W C 2.101 178.489 176.519 -0.219 0.000 1.219 337 W CA 0.464 57.702 57.345 -0.177 0.000 1.220 337 W CB -0.335 29.039 29.460 -0.143 0.000 1.127 337 W HN 0.200 nan 8.180 nan 0.000 0.556 338 R N -0.144 120.277 120.500 -0.131 0.000 2.235 338 R HA -0.047 4.292 4.340 -0.001 0.000 0.213 338 R C 1.450 177.673 176.300 -0.129 0.000 1.059 338 R CA 1.453 57.442 56.100 -0.185 0.000 0.997 338 R CB -0.548 29.520 30.300 -0.387 0.000 0.884 338 R HN 0.216 nan 8.270 nan 0.000 0.462 339 V N -2.364 117.476 119.914 -0.124 0.000 3.214 339 V HA 0.253 4.372 4.120 -0.001 0.000 0.330 339 V C 0.558 176.641 176.094 -0.018 0.000 1.403 339 V CA -0.260 62.018 62.300 -0.037 0.000 1.143 339 V CB -0.185 31.641 31.823 0.004 0.000 1.098 339 V HN -0.008 nan 8.190 nan 0.000 0.463 340 K N 0.450 120.826 120.400 -0.039 0.000 2.552 340 K HA 0.411 4.731 4.320 -0.001 0.000 0.288 340 K C 1.203 177.789 176.600 -0.024 0.000 0.976 340 K CA -0.051 56.211 56.287 -0.041 0.000 1.407 340 K CB 0.290 32.746 32.500 -0.073 0.000 1.832 340 K HN 0.029 nan 8.250 nan 0.000 0.806 341 E N 0.275 120.464 120.200 -0.018 0.000 2.171 341 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 341 E C 0.497 177.109 176.600 0.020 0.000 0.997 341 E CA 1.271 57.682 56.400 0.018 0.000 0.810 341 E CB 0.095 29.840 29.700 0.074 0.000 0.738 341 E HN 0.322 nan 8.360 nan 0.000 0.467 342 T N -1.701 112.845 114.554 -0.014 0.000 2.731 342 T HA 0.106 4.456 4.350 -0.001 0.000 0.300 342 T C -1.955 172.722 174.700 -0.038 0.000 1.283 342 T CA -0.889 61.213 62.100 0.004 0.000 1.005 342 T CB 1.261 70.147 68.868 0.030 0.000 1.420 342 T HN -0.117 nan 8.240 nan 0.000 0.503 343 D N 1.122 121.515 120.400 -0.012 0.000 2.374 343 D HA 0.240 4.879 4.640 -0.001 0.000 0.240 343 D C 1.107 177.388 176.300 -0.032 0.000 1.229 343 D CA -0.071 53.926 54.000 -0.004 0.000 0.895 343 D CB 0.648 41.471 40.800 0.038 0.000 1.046 343 D HN 0.419 nan 8.370 nan 0.000 0.498 344 R N 2.705 123.166 120.500 -0.065 0.000 2.189 344 R HA 0.030 4.370 4.340 -0.001 0.000 0.218 344 R C 1.943 178.296 176.300 0.088 0.000 1.074 344 R CA 0.503 56.506 56.100 -0.161 0.000 0.991 344 R CB 0.254 30.258 30.300 -0.493 0.000 0.883 344 R HN 0.464 nan 8.270 nan 0.000 0.457 345 L N -0.580 120.805 121.223 0.270 0.000 2.072 345 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 345 L C 2.138 179.081 176.870 0.121 0.000 1.079 345 L CA 1.022 56.027 54.840 0.276 0.000 0.752 345 L CB -0.300 41.833 42.059 0.124 0.000 0.906 345 L HN 0.137 nan 8.230 nan 0.000 0.436 346 F N 0.694 120.625 119.950 -0.031 0.000 2.113 346 F HA -0.182 4.345 4.527 -0.001 0.000 0.297 346 F C 2.383 178.103 175.800 -0.133 0.000 1.103 346 F CA 1.279 59.246 58.000 -0.056 0.000 1.248 346 F CB -0.326 38.645 39.000 -0.047 0.000 0.999 346 F HN -0.014 nan 8.300 nan 0.000 0.475 347 A N 0.322 122.909 122.820 -0.388 0.000 1.877 347 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 347 A C 2.203 179.501 177.584 -0.477 0.000 1.186 347 A CA 1.946 53.480 52.037 -0.838 0.000 0.620 347 A CB -0.951 17.268 19.000 -1.301 0.000 0.822 347 A HN 0.519 nan 8.150 nan 0.000 0.443 348 M N 0.325 119.792 119.600 -0.222 0.000 2.117 348 M HA -0.014 4.465 4.480 -0.001 0.000 0.262 348 M C 2.144 178.456 176.300 0.021 0.000 1.065 348 M CA 1.768 57.076 55.300 0.012 0.000 1.114 348 M CB -0.691 31.985 32.600 0.127 0.000 1.361 348 M HN 0.366 nan 8.290 nan 0.000 0.408 349 A N -1.166 121.620 122.820 -0.058 0.000 1.902 349 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 349 A C 2.207 179.708 177.584 -0.139 0.000 1.181 349 A CA 2.359 54.356 52.037 -0.068 0.000 0.623 349 A CB -1.443 17.509 19.000 -0.080 0.000 0.818 349 A HN 0.576 nan 8.150 nan 0.000 0.443 350 T N 0.102 114.465 114.554 -0.319 0.000 2.708 350 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 350 T C 1.789 176.376 174.700 -0.188 0.000 1.037 350 T CA 1.561 63.470 62.100 -0.317 0.000 1.146 350 T CB -0.230 68.316 68.868 -0.538 0.000 0.865 350 T HN 0.496 nan 8.240 nan 0.000 0.435 351 E N 1.088 121.164 120.200 -0.208 0.000 2.152 351 E HA 0.085 4.435 4.350 -0.001 0.000 0.192 351 E C 2.339 178.896 176.600 -0.072 0.000 0.983 351 E CA 0.423 56.640 56.400 -0.306 0.000 0.818 351 E CB -0.474 28.733 29.700 -0.821 0.000 0.758 351 E HN 0.451 nan 8.360 nan 0.000 0.467 352 L N 0.487 121.808 121.223 0.163 0.000 2.083 352 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 352 L C 2.562 179.477 176.870 0.077 0.000 1.083 352 L CA 1.156 56.133 54.840 0.229 0.000 0.752 352 L CB -0.267 41.889 42.059 0.162 0.000 0.899 352 L HN 0.038 nan 8.230 nan 0.000 0.433 353 R N 0.002 120.511 120.500 0.014 0.000 2.148 353 R HA -0.139 4.200 4.340 -0.001 0.000 0.227 353 R C 2.186 178.476 176.300 -0.016 0.000 1.103 353 R CA 0.933 57.029 56.100 -0.006 0.000 0.983 353 R CB -0.141 30.145 30.300 -0.023 0.000 0.874 353 R HN 0.332 nan 8.270 nan 0.000 0.451 354 K N 0.433 120.811 120.400 -0.036 0.000 2.211 354 K HA -0.073 4.247 4.320 -0.001 0.000 0.203 354 K C 1.737 178.314 176.600 -0.039 0.000 1.050 354 K CA 1.329 57.584 56.287 -0.054 0.000 0.945 354 K CB 0.143 32.578 32.500 -0.108 0.000 0.732 354 K HN 0.155 nan 8.250 nan 0.000 0.451 355 V N -3.422 116.487 119.914 -0.008 0.000 3.633 355 V HA 0.362 4.482 4.120 -0.001 0.000 0.283 355 V C 0.953 177.043 176.094 -0.008 0.000 1.305 355 V CA 0.541 62.839 62.300 -0.004 0.000 1.153 355 V CB -0.135 31.706 31.823 0.031 0.000 0.950 355 V HN 0.389 nan 8.190 nan 0.000 0.432 356 G N -0.531 108.266 108.800 -0.006 0.000 2.211 356 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.201 356 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.201 356 G C 0.413 175.305 174.900 -0.013 0.000 0.997 356 G CA 0.024 45.119 45.100 -0.009 0.000 0.652 356 G HN 1.473 nan 8.290 nan 0.000 0.500 357 A N 0.188 123.001 122.820 -0.012 0.000 2.351 357 A HA 0.644 4.963 4.320 -0.001 0.000 0.257 357 A C 0.352 177.936 177.584 -0.000 0.000 1.087 357 A CA 0.660 52.690 52.037 -0.012 0.000 0.798 357 A CB 0.521 19.515 19.000 -0.010 0.000 1.033 357 A HN 0.658 nan 8.150 nan 0.000 0.488 358 E N 0.996 121.198 120.200 0.003 0.000 2.174 358 E HA 0.529 4.878 4.350 -0.001 0.000 0.282 358 E C -1.481 175.129 176.600 0.017 0.000 0.992 358 E CA -0.403 56.003 56.400 0.010 0.000 0.803 358 E CB 0.952 30.659 29.700 0.012 0.000 1.090 358 E HN 0.360 nan 8.360 nan 0.000 0.396 359 V N 4.409 124.334 119.914 0.019 0.000 2.638 359 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 359 V C -0.576 175.533 176.094 0.026 0.000 1.052 359 V CA -0.864 61.451 62.300 0.025 0.000 0.885 359 V CB 1.761 33.595 31.823 0.018 0.000 0.999 359 V HN 0.765 nan 8.190 nan 0.000 0.424 360 E N 3.490 123.715 120.200 0.042 0.000 2.109 360 E HA 0.284 4.634 4.350 -0.001 0.000 0.278 360 E C -0.435 176.149 176.600 -0.026 0.000 0.954 360 E CA -0.425 55.998 56.400 0.038 0.000 0.779 360 E CB 1.124 30.887 29.700 0.106 0.000 1.093 360 E HN 0.788 nan 8.360 nan 0.000 0.401 361 E N 4.143 124.306 120.200 -0.060 0.000 1.996 361 E HA 0.243 4.592 4.350 -0.001 0.000 0.280 361 E C -0.226 176.211 176.600 -0.271 0.000 1.092 361 E CA -0.450 55.877 56.400 -0.122 0.000 0.862 361 E CB 0.490 30.173 29.700 -0.028 0.000 1.066 361 E HN 0.667 nan 8.360 nan 0.000 0.396 362 G N 2.140 110.525 108.800 -0.691 0.000 2.599 362 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.264 362 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.264 362 G C 0.495 175.103 174.900 -0.486 0.000 1.200 362 G CA -0.261 44.158 45.100 -1.134 0.000 0.896 362 G HN 0.788 nan 8.290 nan 0.000 0.536 363 H N -0.508 118.394 119.070 -0.281 0.000 2.387 363 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 363 H C 1.036 176.382 175.328 0.031 0.000 1.090 363 H CA 2.145 58.168 56.048 -0.042 0.000 1.332 363 H CB 0.395 30.187 29.762 0.050 0.000 1.386 363 H HN 0.505 nan 8.280 nan 0.000 0.516 364 D N -1.779 118.555 120.400 -0.110 0.000 2.692 364 D HA 0.088 4.728 4.640 -0.001 0.000 0.290 364 D C -0.603 175.688 176.300 -0.015 0.000 1.455 364 D CA -0.509 53.452 54.000 -0.066 0.000 0.796 364 D CB -0.982 39.872 40.800 0.089 0.000 1.131 364 D HN 0.493 nan 8.370 nan 0.000 0.467 365 Y N -1.820 118.405 120.300 -0.125 0.000 2.689 365 Y HA 0.690 5.239 4.550 -0.001 0.000 0.333 365 Y C -1.976 173.843 175.900 -0.135 0.000 1.208 365 Y CA -1.790 56.211 58.100 -0.166 0.000 1.055 365 Y CB 1.331 39.736 38.460 -0.092 0.000 1.304 365 Y HN -0.074 nan 8.280 nan 0.000 0.455 366 I N 2.071 122.664 120.570 0.038 0.000 2.569 366 I HA 0.554 4.724 4.170 -0.001 0.000 0.290 366 I C -1.465 174.742 176.117 0.149 0.000 1.088 366 I CA -1.000 60.308 61.300 0.014 0.000 1.047 366 I CB 1.798 39.784 38.000 -0.023 0.000 1.237 366 I HN 0.884 nan 8.210 nan 0.000 0.421 367 R N 8.018 128.613 120.500 0.159 0.000 2.437 367 R HA 0.694 5.033 4.340 -0.001 0.000 0.310 367 R C -1.816 174.531 176.300 0.078 0.000 0.955 367 R CA -0.539 55.642 56.100 0.135 0.000 0.851 367 R CB 1.282 31.688 30.300 0.176 0.000 1.161 367 R HN 0.625 nan 8.270 nan 0.000 0.446 368 I N 3.413 124.016 120.570 0.056 0.000 2.410 368 I HA 0.253 4.423 4.170 -0.001 0.000 0.286 368 I C -0.557 175.573 176.117 0.021 0.000 1.009 368 I CA -0.637 60.684 61.300 0.036 0.000 1.111 368 I CB 2.436 40.457 38.000 0.035 0.000 1.262 368 I HN 0.519 nan 8.210 nan 0.000 0.443 369 T N 7.072 121.634 114.554 0.014 0.000 2.788 369 T HA 0.372 4.721 4.350 -0.001 0.000 0.296 369 T C -2.486 172.207 174.700 -0.012 0.000 1.009 369 T CA -1.398 60.705 62.100 0.004 0.000 0.949 369 T CB 1.181 70.055 68.868 0.009 0.000 0.946 369 T HN 0.220 nan 8.240 nan 0.000 0.453 370 P HA 0.242 nan 4.420 nan 0.000 0.269 370 P C -2.329 174.945 177.300 -0.044 0.000 1.215 370 P CA -1.245 61.822 63.100 -0.056 0.000 0.780 370 P CB -0.138 31.516 31.700 -0.077 0.000 0.898 371 P HA 0.184 nan 4.420 nan 0.000 0.278 371 P C 0.426 177.706 177.300 -0.034 0.000 1.266 371 P CA -0.208 62.872 63.100 -0.035 0.000 0.807 371 P CB 1.069 32.748 31.700 -0.034 0.000 1.094 372 E N 0.311 120.501 120.200 -0.015 0.000 2.110 372 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 372 E C 0.655 177.251 176.600 -0.007 0.000 0.988 372 E CA 1.562 57.959 56.400 -0.006 0.000 0.804 372 E CB -0.106 29.596 29.700 0.003 0.000 0.745 372 E HN 0.587 nan 8.360 nan 0.000 0.458 373 K N -0.499 119.896 120.400 -0.009 0.000 2.502 373 K HA 0.454 4.773 4.320 -0.001 0.000 0.257 373 K C -0.705 175.887 176.600 -0.014 0.000 0.938 373 K CA -0.645 55.640 56.287 -0.004 0.000 0.819 373 K CB 1.509 34.020 32.500 0.018 0.000 1.333 373 K HN -0.198 nan 8.250 nan 0.000 0.434 374 L N 2.531 123.741 121.223 -0.020 0.000 2.418 374 L HA 0.306 4.646 4.340 -0.001 0.000 0.265 374 L C 0.310 177.197 176.870 0.029 0.000 1.143 374 L CA -0.665 54.163 54.840 -0.021 0.000 0.809 374 L CB 0.534 42.566 42.059 -0.046 0.000 1.124 374 L HN 0.848 nan 8.230 nan 0.000 0.456 375 N N 0.698 119.420 118.700 0.036 0.000 2.381 375 N HA 0.300 5.039 4.740 -0.001 0.000 0.294 375 N C -0.917 174.655 175.510 0.102 0.000 1.216 375 N CA -0.734 52.364 53.050 0.080 0.000 0.803 375 N CB 1.920 40.449 38.487 0.070 0.000 1.372 375 N HN 0.331 nan 8.380 nan 0.000 0.500 376 F N 0.786 120.750 119.950 0.023 0.000 2.518 376 F HA 0.437 4.964 4.527 -0.001 0.000 0.359 376 F C -0.180 175.630 175.800 0.018 0.000 1.118 376 F CA 0.025 58.040 58.000 0.025 0.000 1.287 376 F CB 0.390 39.401 39.000 0.017 0.000 1.132 376 F HN 0.738 nan 8.300 nan 0.000 0.587 377 A N 4.725 126.880 122.820 -1.107 0.000 2.587 377 A HA 0.447 4.767 4.320 -0.001 0.000 0.293 377 A C -1.336 175.617 177.584 -1.052 0.000 1.087 377 A CA -0.837 50.714 52.037 -0.810 0.000 0.692 377 A CB 1.228 20.018 19.000 -0.349 0.000 1.291 377 A HN 0.770 nan 8.150 nan 0.000 0.407 378 E N 1.903 121.787 120.200 -0.527 0.000 2.081 378 E HA 0.440 4.790 4.350 -0.001 0.000 0.276 378 E C -0.927 175.525 176.600 -0.247 0.000 0.950 378 E CA -0.546 55.680 56.400 -0.290 0.000 0.776 378 E CB 0.452 30.107 29.700 -0.075 0.000 1.094 378 E HN 0.480 nan 8.360 nan 0.000 0.402 379 I N 3.620 124.041 120.570 -0.249 0.000 2.371 379 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 379 I C 0.607 176.590 176.117 -0.223 0.000 1.028 379 I CA -0.403 60.722 61.300 -0.292 0.000 1.345 379 I CB 0.608 38.402 38.000 -0.342 0.000 1.407 379 I HN 0.537 nan 8.210 nan 0.000 0.501 380 A N 4.726 127.406 122.820 -0.234 0.000 2.354 380 A HA 0.504 4.824 4.320 -0.001 0.000 0.269 380 A C 0.941 178.445 177.584 -0.132 0.000 1.109 380 A CA -0.189 51.693 52.037 -0.259 0.000 0.800 380 A CB 0.226 18.956 19.000 -0.450 0.000 1.045 380 A HN 0.843 nan 8.150 nan 0.000 0.489 381 T N -2.145 112.353 114.554 -0.094 0.000 3.044 381 T HA 0.221 4.571 4.350 -0.001 0.000 0.260 381 T C 0.104 174.959 174.700 0.259 0.000 1.019 381 T CA 0.453 62.622 62.100 0.115 0.000 0.921 381 T CB -0.640 68.257 68.868 0.048 0.000 1.053 381 T HN 0.830 nan 8.240 nan 0.000 0.533 382 Y N 2.429 122.708 120.300 -0.034 0.000 3.721 382 Y HA -0.273 4.276 4.550 -0.001 0.000 0.218 382 Y C 0.591 176.494 175.900 0.004 0.000 1.188 382 Y CA 0.358 58.453 58.100 -0.008 0.000 1.607 382 Y CB -3.062 35.394 38.460 -0.006 0.000 1.496 382 Y HN 0.361 nan 8.280 nan 0.000 0.626 383 N N -0.353 118.412 118.700 0.108 0.000 2.708 383 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 383 N C -0.685 174.895 175.510 0.118 0.000 1.097 383 N CA 1.593 54.697 53.050 0.091 0.000 0.710 383 N CB -0.546 37.985 38.487 0.074 0.000 1.032 383 N HN 0.675 nan 8.380 nan 0.000 0.551 384 D N -0.587 119.894 120.400 0.135 0.000 2.454 384 D HA 0.162 4.801 4.640 -0.001 0.000 0.247 384 D C 1.415 177.786 176.300 0.118 0.000 1.129 384 D CA -0.580 53.508 54.000 0.146 0.000 0.877 384 D CB 0.316 41.151 40.800 0.058 0.000 1.082 384 D HN 0.423 nan 8.370 nan 0.000 0.537 385 H N 2.586 121.631 119.070 -0.041 0.000 2.362 385 H HA -0.162 4.394 4.556 -0.001 0.000 0.294 385 H C 1.269 176.487 175.328 -0.184 0.000 1.113 385 H CA 1.227 57.221 56.048 -0.091 0.000 1.253 385 H CB 0.142 29.865 29.762 -0.066 0.000 1.363 385 H HN 0.213 nan 8.280 nan 0.000 0.494 386 R N -0.200 119.924 120.500 -0.628 0.000 2.189 386 R HA -0.010 4.330 4.340 -0.001 0.000 0.218 386 R C 2.075 178.202 176.300 -0.289 0.000 1.074 386 R CA 0.974 56.761 56.100 -0.522 0.000 0.991 386 R CB 0.008 29.984 30.300 -0.540 0.000 0.883 386 R HN 0.401 nan 8.270 nan 0.000 0.457 387 M N 0.197 119.703 119.600 -0.158 0.000 2.132 387 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 387 M C 2.413 178.767 176.300 0.090 0.000 1.065 387 M CA 1.413 56.728 55.300 0.025 0.000 1.122 387 M CB -0.891 31.737 32.600 0.046 0.000 1.365 387 M HN 0.132 nan 8.290 nan 0.000 0.411 388 A N 0.086 122.896 122.820 -0.017 0.000 1.877 388 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 388 A C 2.231 179.718 177.584 -0.162 0.000 1.186 388 A CA 1.624 53.675 52.037 0.024 0.000 0.620 388 A CB -0.554 18.488 19.000 0.070 0.000 0.822 388 A HN 0.480 nan 8.150 nan 0.000 0.443 389 M N -1.197 118.037 119.600 -0.611 0.000 2.132 389 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 389 M C 2.393 178.249 176.300 -0.741 0.000 1.065 389 M CA 1.204 55.737 55.300 -1.280 0.000 1.122 389 M CB -0.643 30.556 32.600 -2.336 0.000 1.365 389 M HN 0.543 nan 8.290 nan 0.000 0.411 390 C N -0.185 118.891 119.300 -0.374 0.000 2.429 390 C HA -0.141 4.318 4.460 -0.001 0.000 0.277 390 C C 2.438 177.282 174.990 -0.243 0.000 1.262 390 C CA 0.759 59.677 59.018 -0.166 0.000 1.733 390 C CB -1.067 26.566 27.740 -0.178 0.000 2.010 390 C HN 0.442 nan 8.230 nan 0.000 0.483 391 F N 1.938 121.856 119.950 -0.054 0.000 2.661 391 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 391 F C 2.584 178.425 175.800 0.068 0.000 1.137 391 F CA 1.155 59.161 58.000 0.011 0.000 1.454 391 F CB -0.399 38.593 39.000 -0.012 0.000 1.103 391 F HN 0.274 nan 8.300 nan 0.000 0.577 392 S N 0.272 116.078 115.700 0.178 0.000 2.419 392 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 392 S C 1.867 176.581 174.600 0.191 0.000 1.016 392 S CA 0.960 59.316 58.200 0.261 0.000 0.974 392 S CB -0.892 62.531 63.200 0.371 0.000 0.786 392 S HN 0.477 nan 8.310 nan 0.000 0.492 393 L N 1.111 122.410 121.223 0.127 0.000 2.362 393 L HA 0.006 4.345 4.340 -0.001 0.000 0.219 393 L C 2.397 179.415 176.870 0.247 0.000 1.134 393 L CA 0.412 55.334 54.840 0.136 0.000 0.807 393 L CB -0.731 41.397 42.059 0.116 0.000 0.927 393 L HN 0.247 nan 8.230 nan 0.000 0.447 394 V N 0.568 120.625 119.914 0.239 0.000 2.568 394 V HA -0.272 3.848 4.120 -0.001 0.000 0.253 394 V C 2.613 178.885 176.094 0.298 0.000 1.072 394 V CA 1.703 64.178 62.300 0.293 0.000 1.084 394 V CB -0.743 31.196 31.823 0.192 0.000 0.676 394 V HN 0.526 nan 8.190 nan 0.000 0.469 395 A N -0.550 122.398 122.820 0.213 0.000 2.239 395 A HA 0.071 4.391 4.320 -0.001 0.000 0.209 395 A C 1.592 179.257 177.584 0.136 0.000 1.171 395 A CA 0.639 52.778 52.037 0.169 0.000 0.768 395 A CB -0.501 18.584 19.000 0.142 0.000 0.790 395 A HN 0.559 nan 8.150 nan 0.000 0.478 396 L N 1.134 122.425 121.223 0.113 0.000 2.862 396 L HA 0.138 4.478 4.340 -0.001 0.000 0.240 396 L C 0.805 177.696 176.870 0.036 0.000 1.283 396 L CA -0.026 54.785 54.840 -0.047 0.000 1.117 396 L CB -0.682 41.187 42.059 -0.316 0.000 1.444 396 L HN 0.522 nan 8.230 nan 0.000 0.456 397 S N -3.599 112.227 115.700 0.209 0.000 2.998 397 S HA 0.361 4.831 4.470 -0.001 0.000 0.323 397 S C 0.237 174.935 174.600 0.163 0.000 1.141 397 S CA -0.784 57.586 58.200 0.283 0.000 0.873 397 S CB 1.377 64.804 63.200 0.377 0.000 1.315 397 S HN 0.038 nan 8.310 nan 0.000 0.637 398 D N 0.910 121.396 120.400 0.143 0.000 2.340 398 D HA 0.200 4.839 4.640 -0.001 0.000 0.220 398 D C 0.251 176.614 176.300 0.105 0.000 1.039 398 D CA 0.706 54.768 54.000 0.102 0.000 0.866 398 D CB 0.413 41.262 40.800 0.082 0.000 0.913 398 D HN 0.497 nan 8.370 nan 0.000 0.523 399 T N 1.280 115.913 114.554 0.131 0.000 2.856 399 T HA 0.401 4.751 4.350 -0.001 0.000 0.283 399 T C -2.706 172.100 174.700 0.177 0.000 1.008 399 T CA -2.261 59.929 62.100 0.150 0.000 0.997 399 T CB 2.252 71.218 68.868 0.163 0.000 0.992 399 T HN -0.225 nan 8.240 nan 0.000 0.454 400 P HA 0.443 nan 4.420 nan 0.000 0.277 400 P C -1.139 176.337 177.300 0.292 0.000 1.271 400 P CA -0.506 62.730 63.100 0.227 0.000 0.795 400 P CB 0.955 32.782 31.700 0.211 0.000 1.101 401 V N -0.635 119.404 119.914 0.209 0.000 2.888 401 V HA 0.436 4.556 4.120 -0.001 0.000 0.309 401 V C -0.995 175.140 176.094 0.068 0.000 1.114 401 V CA -0.347 61.978 62.300 0.041 0.000 0.940 401 V CB 2.388 34.239 31.823 0.046 0.000 1.021 401 V HN 0.550 nan 8.190 nan 0.000 0.426 402 T N 7.361 121.873 114.554 -0.070 0.000 2.779 402 T HA 0.625 4.975 4.350 -0.001 0.000 0.280 402 T C -0.422 174.238 174.700 -0.067 0.000 0.987 402 T CA -0.066 62.045 62.100 0.019 0.000 0.966 402 T CB 0.887 69.849 68.868 0.155 0.000 0.933 402 T HN 0.510 nan 8.240 nan 0.000 0.442 403 I N 4.043 124.581 120.570 -0.054 0.000 2.362 403 I HA 0.354 4.524 4.170 -0.001 0.000 0.289 403 I C -0.099 175.981 176.117 -0.062 0.000 0.994 403 I CA -0.779 60.492 61.300 -0.048 0.000 1.158 403 I CB 1.276 39.279 38.000 0.005 0.000 1.315 403 I HN 0.355 nan 8.210 nan 0.000 0.451 404 L N 5.336 126.521 121.223 -0.063 0.000 2.417 404 L HA 0.180 4.520 4.340 -0.001 0.000 0.268 404 L C 0.594 177.444 176.870 -0.034 0.000 1.158 404 L CA -0.063 54.743 54.840 -0.058 0.000 0.819 404 L CB 0.201 42.212 42.059 -0.081 0.000 1.112 404 L HN 0.668 nan 8.230 nan 0.000 0.458 405 D N 1.580 121.964 120.400 -0.027 0.000 2.697 405 D HA -0.135 4.504 4.640 -0.001 0.000 0.235 405 D C -1.350 174.971 176.300 0.035 0.000 1.167 405 D CA 0.308 54.308 54.000 -0.000 0.000 0.656 405 D CB 0.030 40.830 40.800 -0.000 0.000 1.025 405 D HN 0.363 nan 8.370 nan 0.000 0.419 406 P HA -0.200 nan 4.420 nan 0.000 0.219 406 P C 1.043 178.465 177.300 0.204 0.000 1.146 406 P CA 1.025 64.192 63.100 0.111 0.000 0.808 406 P CB 0.083 31.708 31.700 -0.126 0.000 0.779 407 K N -0.110 120.359 120.400 0.116 0.000 2.515 407 K HA -0.059 4.261 4.320 -0.001 0.000 0.196 407 K C 2.130 178.796 176.600 0.109 0.000 1.038 407 K CA 1.098 57.457 56.287 0.119 0.000 0.967 407 K CB -0.744 31.802 32.500 0.076 0.000 0.780 407 K HN 0.351 nan 8.250 nan 0.000 0.483 408 C N 0.215 119.578 119.300 0.104 0.000 2.422 408 C HA -0.049 4.410 4.460 -0.001 0.000 0.286 408 C C 2.662 177.717 174.990 0.109 0.000 1.412 408 C CA 0.787 59.861 59.018 0.094 0.000 1.786 408 C CB -1.634 26.160 27.740 0.090 0.000 1.835 408 C HN 0.460 nan 8.230 nan 0.000 0.533 409 T N -0.674 113.950 114.554 0.116 0.000 2.977 409 T HA 0.032 4.381 4.350 -0.001 0.000 0.271 409 T C 1.878 176.647 174.700 0.116 0.000 1.105 409 T CA 1.407 63.556 62.100 0.082 0.000 1.116 409 T CB -0.601 68.244 68.868 -0.038 0.000 0.878 409 T HN 0.796 nan 8.240 nan 0.000 0.509 410 A N 1.588 124.470 122.820 0.103 0.000 2.178 410 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 410 A C 2.318 179.919 177.584 0.029 0.000 1.157 410 A CA 1.596 53.685 52.037 0.088 0.000 0.689 410 A CB -0.775 18.269 19.000 0.073 0.000 0.787 410 A HN 0.629 nan 8.150 nan 0.000 0.465 411 K N -0.384 119.993 120.400 -0.038 0.000 2.074 411 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 411 K C 1.594 178.093 176.600 -0.169 0.000 1.048 411 K CA 2.048 58.231 56.287 -0.174 0.000 0.926 411 K CB -0.075 32.154 32.500 -0.453 0.000 0.713 411 K HN 0.637 nan 8.250 nan 0.000 0.444 412 T N -3.956 110.552 114.554 -0.077 0.000 3.041 412 T HA 0.167 4.516 4.350 -0.001 0.000 0.276 412 T C -0.116 174.695 174.700 0.184 0.000 0.948 412 T CA -0.609 61.518 62.100 0.044 0.000 0.885 412 T CB 0.439 69.385 68.868 0.130 0.000 1.175 412 T HN 0.046 nan 8.240 nan 0.000 0.529 413 F N 1.952 121.934 119.950 0.053 0.000 3.020 413 F HA 0.470 4.997 4.527 -0.001 0.000 0.389 413 F C -2.788 173.067 175.800 0.092 0.000 1.265 413 F CA -2.979 55.075 58.000 0.091 0.000 1.195 413 F CB 1.744 40.815 39.000 0.118 0.000 2.250 413 F HN -0.193 nan 8.300 nan 0.000 0.627 414 P HA -0.133 nan 4.420 nan 0.000 0.216 414 P C 0.609 178.037 177.300 0.214 0.000 1.153 414 P CA 1.615 64.850 63.100 0.224 0.000 0.858 414 P CB 0.357 32.153 31.700 0.160 0.000 0.789 415 D N -2.753 117.828 120.400 0.302 0.000 2.370 415 D HA -0.010 4.630 4.640 -0.001 0.000 0.230 415 D C 1.296 177.546 176.300 -0.084 0.000 1.143 415 D CA -0.198 53.905 54.000 0.172 0.000 0.834 415 D CB -0.815 40.116 40.800 0.219 0.000 0.944 415 D HN 0.170 nan 8.370 nan 0.000 0.504 416 Y N 0.787 120.739 120.300 -0.580 0.000 2.069 416 Y HA -0.338 4.211 4.550 -0.001 0.000 0.278 416 Y C 1.558 177.072 175.900 -0.643 0.000 1.175 416 Y CA 1.770 59.155 58.100 -1.192 0.000 1.134 416 Y CB -0.418 37.236 38.460 -1.343 0.000 0.965 416 Y HN -0.077 nan 8.280 nan 0.000 0.498 417 F N 0.478 120.235 119.950 -0.322 0.000 2.234 417 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 417 F C 2.622 178.277 175.800 -0.242 0.000 1.087 417 F CA 1.706 59.530 58.000 -0.294 0.000 1.340 417 F CB -0.681 38.279 39.000 -0.067 0.000 1.031 417 F HN 0.156 nan 8.300 nan 0.000 0.500 418 E N 0.369 120.555 120.200 -0.023 0.000 2.106 418 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 418 E C 1.964 178.502 176.600 -0.104 0.000 0.984 418 E CA 1.071 57.454 56.400 -0.028 0.000 0.806 418 E CB -0.021 29.683 29.700 0.008 0.000 0.750 418 E HN 0.389 nan 8.360 nan 0.000 0.458 419 Q N 0.310 119.999 119.800 -0.185 0.000 2.123 419 Q HA -0.114 4.225 4.340 -0.001 0.000 0.199 419 Q C 2.365 178.202 176.000 -0.272 0.000 0.966 419 Q CA 0.642 56.307 55.803 -0.230 0.000 0.845 419 Q CB -0.445 28.191 28.738 -0.171 0.000 0.907 419 Q HN 0.269 nan 8.270 nan 0.000 0.439 420 L N 0.821 121.877 121.223 -0.279 0.000 2.046 420 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 420 L C 2.121 178.949 176.870 -0.070 0.000 1.077 420 L CA 2.027 56.797 54.840 -0.116 0.000 0.747 420 L CB -0.765 41.098 42.059 -0.327 0.000 0.896 420 L HN 0.108 nan 8.230 nan 0.000 0.432 421 A N -0.321 122.455 122.820 -0.073 0.000 1.933 421 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 421 A C 2.531 180.088 177.584 -0.045 0.000 1.175 421 A CA 1.682 53.702 52.037 -0.029 0.000 0.628 421 A CB -0.705 18.290 19.000 -0.010 0.000 0.814 421 A HN 0.540 nan 8.150 nan 0.000 0.444 422 R N 0.389 120.842 120.500 -0.079 0.000 2.105 422 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 422 R C 1.766 178.018 176.300 -0.080 0.000 1.135 422 R CA 1.957 58.006 56.100 -0.084 0.000 0.967 422 R CB -0.431 29.798 30.300 -0.118 0.000 0.861 422 R HN 0.726 nan 8.270 nan 0.000 0.442 423 I N -0.809 119.709 120.570 -0.086 0.000 3.883 423 I HA 0.162 4.332 4.170 -0.001 0.000 0.326 423 I C 0.059 176.163 176.117 -0.022 0.000 1.283 423 I CA -0.378 60.888 61.300 -0.057 0.000 1.161 423 I CB 0.318 38.284 38.000 -0.056 0.000 1.012 423 I HN -0.055 nan 8.210 nan 0.000 0.421 424 S N 2.144 117.836 115.700 -0.015 0.000 2.499 424 S HA 0.430 4.899 4.470 -0.001 0.000 0.275 424 S C -0.130 174.467 174.600 -0.006 0.000 1.257 424 S CA -0.636 57.564 58.200 -0.000 0.000 1.050 424 S CB 1.088 64.295 63.200 0.011 0.000 0.937 424 S HN 0.305 nan 8.310 nan 0.000 0.490 425 Q N 1.616 121.414 119.800 -0.004 0.000 2.387 425 Q HA 0.615 4.954 4.340 -0.001 0.000 0.273 425 Q C 0.533 176.533 176.000 -0.001 0.000 1.089 425 Q CA -0.774 55.026 55.803 -0.006 0.000 0.824 425 Q CB 1.894 30.626 28.738 -0.010 0.000 1.367 425 Q HN 0.795 nan 8.270 nan 0.000 0.443 426 A N 0.206 123.026 122.820 -0.001 0.000 2.095 426 A HA 0.492 4.812 4.320 -0.001 0.000 0.212 426 A C 0.655 178.240 177.584 0.002 0.000 1.162 426 A CA 1.240 53.279 52.037 0.003 0.000 0.753 426 A CB 0.240 19.241 19.000 0.002 0.000 0.840 426 A HN 0.658 nan 8.150 nan 0.000 0.468 427 A N 0.000 122.819 122.820 -0.001 0.000 2.254 427 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 427 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486