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 2vdn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXXQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 P HA 0.542 nan 4.420 nan 0.000 0.278 2 P C -1.073 176.226 177.300 -0.002 0.000 1.258 2 P CA -0.437 62.661 63.100 -0.005 0.000 0.811 2 P CB 1.342 33.040 31.700 -0.004 0.000 1.063 3 N N -0.383 118.317 118.700 -0.002 0.000 2.478 3 N HA 0.155 4.895 4.740 0.000 0.000 0.275 3 N C 0.813 176.330 175.510 0.011 0.000 1.221 3 N CA -0.815 52.237 53.050 0.004 0.000 0.979 3 N CB 0.609 39.097 38.487 0.002 0.000 1.202 3 N HN 0.424 nan 8.380 nan 0.000 0.564 4 I N -0.471 120.109 120.570 0.017 0.000 2.546 4 I HA -0.184 3.986 4.170 0.000 0.000 0.255 4 I C 0.974 177.111 176.117 0.032 0.000 1.163 4 I CA 0.682 61.996 61.300 0.023 0.000 1.457 4 I CB -0.068 37.947 38.000 0.026 0.000 1.092 4 I HN 0.653 nan 8.210 nan 0.000 0.434 5 c N 0.472 119.093 118.600 0.036 0.000 2.436 5 c HA -0.165 4.405 4.570 0.000 0.000 0.277 5 c C 2.957 177.074 174.090 0.044 0.000 1.241 5 c CA 1.615 57.974 56.329 0.051 0.000 1.721 5 c CB -1.583 40.957 42.510 0.051 0.000 2.043 5 c HN 0.637 nan 8.230 nan 0.000 0.472 6 T N -0.620 113.946 114.554 0.021 0.000 2.904 6 T HA -0.121 4.229 4.350 0.000 0.000 0.267 6 T C 1.193 175.904 174.700 0.017 0.000 1.059 6 T CA 1.884 63.990 62.100 0.010 0.000 1.137 6 T CB -0.817 68.046 68.868 -0.009 0.000 0.879 6 T HN 0.628 nan 8.240 nan 0.000 0.467 7 T N -0.066 114.499 114.554 0.019 0.000 3.240 7 T HA 0.448 4.798 4.350 0.000 0.000 0.248 7 T C 0.262 174.976 174.700 0.023 0.000 0.929 7 T CA -0.873 61.237 62.100 0.017 0.000 0.939 7 T CB -0.403 68.472 68.868 0.012 0.000 1.114 7 T HN 0.332 nan 8.240 nan 0.000 0.558 8 R N 0.377 120.896 120.500 0.032 0.000 2.734 8 R HA 0.393 4.733 4.340 0.000 0.000 0.242 8 R C 1.297 177.622 176.300 0.042 0.000 1.617 8 R CA -0.087 56.033 56.100 0.033 0.000 1.572 8 R CB 0.502 30.822 30.300 0.034 0.000 1.477 8 R HN 0.479 nan 8.270 nan 0.000 0.707 9 G N 1.440 110.264 108.800 0.040 0.000 4.982 9 G HA2 -0.488 3.472 3.960 0.000 0.000 0.351 9 G HA3 -0.488 3.472 3.960 0.000 0.000 0.351 9 G C 0.412 175.354 174.900 0.070 0.000 1.462 9 G CA 1.134 46.261 45.100 0.045 0.000 1.248 9 G HN 1.154 nan 8.290 nan 0.000 0.842 10 V N -2.645 117.317 119.914 0.080 0.000 5.898 10 V HA -0.134 3.986 4.120 0.000 0.000 0.185 10 V C 1.061 177.261 176.094 0.178 0.000 0.709 10 V CA 1.815 64.193 62.300 0.131 0.000 0.601 10 V CB -2.289 29.643 31.823 0.182 0.000 0.554 10 V HN 1.543 nan 8.190 nan 0.000 0.405 11 S N 0.930 116.696 115.700 0.110 0.000 2.528 11 S HA 0.299 4.769 4.470 0.000 0.000 0.219 11 S C 0.813 175.465 174.600 0.088 0.000 0.985 11 S CA 0.559 58.827 58.200 0.113 0.000 0.914 11 S CB 0.086 63.319 63.200 0.054 0.000 0.776 11 S HN 1.819 nan 8.310 nan 0.000 0.526 12 S N -1.241 114.423 115.700 -0.059 0.000 2.607 12 S HA 0.345 4.815 4.470 0.000 0.000 0.273 12 S C 0.597 174.631 174.600 -0.944 0.000 1.148 12 S CA -0.627 57.311 58.200 -0.436 0.000 0.833 12 S CB 0.838 63.867 63.200 -0.285 0.000 1.130 12 S HN 0.108 nan 8.310 nan 0.000 0.470 13 c N 0.611 118.301 118.600 -1.517 0.000 2.413 13 c HA -0.104 4.466 4.570 0.000 0.000 0.277 13 c C 2.638 176.414 174.090 -0.523 0.000 1.265 13 c CA 1.982 57.471 56.329 -1.400 0.000 1.752 13 c CB -1.517 40.271 42.510 -1.202 0.000 1.998 13 c HN 1.006 nan 8.230 nan 0.000 0.489 14 Q N -0.434 119.139 119.800 -0.380 0.000 2.046 14 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 14 Q C 2.322 178.250 176.000 -0.121 0.000 0.975 14 Q CA 1.715 57.402 55.803 -0.194 0.000 0.836 14 Q CB -0.191 28.453 28.738 -0.157 0.000 0.896 14 Q HN 0.743 nan 8.270 nan 0.000 0.428 15 Q N -0.538 119.190 119.800 -0.119 0.000 2.170 15 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 15 Q C 2.358 178.363 176.000 0.008 0.000 0.976 15 Q CA 1.304 57.081 55.803 -0.044 0.000 0.858 15 Q CB -0.294 28.429 28.738 -0.026 0.000 0.907 15 Q HN 0.467 nan 8.270 nan 0.000 0.433 16 c N 0.497 119.112 118.600 0.025 0.000 2.413 16 c HA -0.123 4.447 4.570 0.000 0.000 0.276 16 c C 2.373 176.525 174.090 0.104 0.000 1.236 16 c CA 0.736 57.148 56.329 0.140 0.000 1.735 16 c CB -0.920 41.783 42.510 0.322 0.000 2.031 16 c HN 0.500 nan 8.230 nan 0.000 0.474 17 L N 0.916 122.172 121.223 0.055 0.000 2.201 17 L HA -0.033 4.307 4.340 0.000 0.000 0.212 17 L C 2.887 179.776 176.870 0.032 0.000 1.105 17 L CA 1.321 56.191 54.840 0.050 0.000 0.775 17 L CB -0.748 41.320 42.059 0.016 0.000 0.913 17 L HN 0.414 nan 8.230 nan 0.000 0.440 18 A N -0.292 122.538 122.820 0.016 0.000 2.067 18 A HA -0.078 4.242 4.320 0.000 0.000 0.219 18 A C 2.323 179.918 177.584 0.019 0.000 1.158 18 A CA 1.128 53.169 52.037 0.007 0.000 0.661 18 A CB -0.485 18.511 19.000 -0.007 0.000 0.801 18 A HN 0.193 nan 8.150 nan 0.000 0.452 19 V N -0.930 119.006 119.914 0.036 0.000 2.307 19 V HA 0.002 4.122 4.120 0.000 0.000 0.245 19 V C 1.223 177.342 176.094 0.041 0.000 1.045 19 V CA 1.815 64.139 62.300 0.040 0.000 1.024 19 V CB -0.289 31.567 31.823 0.055 0.000 0.651 19 V HN 0.647 nan 8.190 nan 0.000 0.449 20 S N -2.670 113.063 115.700 0.055 0.000 2.565 20 S HA 0.350 4.820 4.470 0.000 0.000 0.274 20 S C -2.638 172.008 174.600 0.077 0.000 1.144 20 S CA -0.586 57.648 58.200 0.057 0.000 0.849 20 S CB 1.643 64.879 63.200 0.059 0.000 1.103 20 S HN 0.009 nan 8.310 nan 0.000 0.455 21 P HA -0.059 nan 4.420 nan 0.000 0.219 21 P C 1.447 178.844 177.300 0.160 0.000 1.146 21 P CA 1.288 64.428 63.100 0.066 0.000 0.808 21 P CB -0.169 31.553 31.700 0.038 0.000 0.779 22 M N -3.451 116.262 119.600 0.188 0.000 2.595 22 M HA 0.113 4.593 4.480 0.000 0.000 0.248 22 M C 0.061 176.532 176.300 0.284 0.000 1.119 22 M CA 0.616 56.079 55.300 0.272 0.000 1.079 22 M CB -0.833 31.854 32.600 0.144 0.000 1.472 22 M HN -0.263 nan 8.290 nan 0.000 0.501 23 c N 2.921 121.670 118.600 0.248 0.000 2.605 23 c HA 0.769 5.339 4.570 0.000 0.000 0.404 23 c C 0.951 175.230 174.090 0.316 0.000 1.284 23 c CA -0.605 55.846 56.329 0.202 0.000 2.199 23 c CB 0.236 42.844 42.510 0.164 0.000 2.647 23 c HN 0.620 nan 8.230 nan 0.000 0.604 24 A N 3.072 126.005 122.820 0.187 0.000 2.430 24 A HA 0.861 5.181 4.320 0.000 0.000 0.300 24 A C -1.304 176.419 177.584 0.232 0.000 1.124 24 A CA -0.430 51.746 52.037 0.231 0.000 0.766 24 A CB 1.256 20.233 19.000 -0.038 0.000 1.328 24 A HN 0.959 nan 8.150 nan 0.000 0.424 25 W N 1.098 122.433 121.300 0.058 0.000 2.702 25 W HA 0.523 5.183 4.660 0.000 0.000 0.331 25 W C -1.357 175.168 176.519 0.009 0.000 1.049 25 W CA -0.792 56.567 57.345 0.023 0.000 1.230 25 W CB 1.778 31.250 29.460 0.021 0.000 1.408 25 W HN 0.844 nan 8.180 nan 0.000 0.492 26 c N 4.545 122.868 118.600 -0.461 0.000 2.264 26 c HA 0.463 5.033 4.570 0.000 0.000 0.324 26 c C 1.016 174.966 174.090 -0.232 0.000 1.267 26 c CA -0.121 56.049 56.329 -0.266 0.000 1.618 26 c CB 0.465 42.805 42.510 -0.285 0.000 2.278 26 c HN 0.644 nan 8.230 nan 0.000 0.499 27 S N 2.426 118.167 115.700 0.069 0.000 2.548 27 S HA 0.031 4.501 4.470 0.000 0.000 0.215 27 S C 0.363 174.997 174.600 0.056 0.000 0.976 27 S CA -0.018 58.269 58.200 0.146 0.000 0.908 27 S CB -0.321 62.987 63.200 0.179 0.000 0.781 27 S HN 0.930 nan 8.310 nan 0.000 0.519 28 D N 2.661 123.067 120.400 0.011 0.000 2.502 28 D HA -0.027 4.613 4.640 0.000 0.000 0.249 28 D C 0.790 177.099 176.300 0.016 0.000 1.188 28 D CA 0.416 54.422 54.000 0.010 0.000 0.890 28 D CB 0.555 41.347 40.800 -0.013 0.000 1.140 28 D HN 0.336 nan 8.370 nan 0.000 0.505 29 E N 2.475 122.703 120.200 0.047 0.000 2.274 29 E HA -0.116 4.234 4.350 0.000 0.000 0.194 29 E C 1.576 178.200 176.600 0.040 0.000 0.996 29 E CA 0.697 57.139 56.400 0.069 0.000 0.840 29 E CB 0.116 29.877 29.700 0.102 0.000 0.772 29 E HN 0.557 nan 8.360 nan 0.000 0.491 30 A N 0.978 123.811 122.820 0.022 0.000 2.209 30 A HA -0.006 4.314 4.320 0.000 0.000 0.212 30 A C 0.978 178.559 177.584 -0.004 0.000 1.158 30 A CA -0.023 52.020 52.037 0.010 0.000 0.742 30 A CB -0.227 18.777 19.000 0.006 0.000 0.790 30 A HN 0.144 nan 8.150 nan 0.000 0.472 31 L N 1.872 123.085 121.223 -0.016 0.000 2.453 31 L HA 0.255 4.595 4.340 0.000 0.000 0.272 31 L C -1.753 175.100 176.870 -0.028 0.000 1.182 31 L CA -1.366 53.452 54.840 -0.037 0.000 0.858 31 L CB 0.197 42.214 42.059 -0.071 0.000 1.120 31 L HN 0.135 nan 8.230 nan 0.000 0.474 32 P HA 0.087 nan 4.420 nan 0.000 0.274 32 P C 0.892 178.176 177.300 -0.026 0.000 1.246 32 P CA -0.366 62.721 63.100 -0.021 0.000 0.795 32 P CB 0.780 32.467 31.700 -0.022 0.000 1.006 33 L N 0.417 121.631 121.223 -0.014 0.000 2.046 33 L HA -0.126 4.214 4.340 0.000 0.000 0.208 33 L C 2.754 179.611 176.870 -0.023 0.000 1.077 33 L CA 2.121 56.954 54.840 -0.012 0.000 0.747 33 L CB -1.363 40.696 42.059 -0.000 0.000 0.896 33 L HN 0.569 nan 8.230 nan 0.000 0.432 34 G N -0.890 107.896 108.800 -0.024 0.000 2.442 34 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 34 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 34 G C 0.840 175.715 174.900 -0.042 0.000 1.141 34 G CA 0.231 45.314 45.100 -0.027 0.000 0.763 34 G HN 0.313 nan 8.290 nan 0.000 0.554 35 S N 2.165 117.833 115.700 -0.054 0.000 2.533 35 S HA 0.350 4.820 4.470 0.000 0.000 0.282 35 S C -2.090 172.446 174.600 -0.106 0.000 1.304 35 S CA -0.752 57.402 58.200 -0.076 0.000 1.063 35 S CB 1.422 64.572 63.200 -0.084 0.000 0.881 35 S HN 0.210 nan 8.310 nan 0.000 0.493 36 P HA 0.299 nan 4.420 nan 0.000 0.280 36 P C 0.054 177.197 177.300 -0.261 0.000 1.244 36 P CA -0.481 62.529 63.100 -0.150 0.000 0.784 36 P CB 0.869 32.508 31.700 -0.102 0.000 0.913 37 R N 1.166 121.411 120.500 -0.426 0.000 2.153 37 R HA 0.043 4.383 4.340 0.000 0.000 0.218 37 R C 0.643 176.443 176.300 -0.833 0.000 1.072 37 R CA 0.662 56.266 56.100 -0.826 0.000 0.990 37 R CB -0.154 29.319 30.300 -1.379 0.000 0.889 37 R HN 0.464 nan 8.270 nan 0.000 0.452 38 c N 1.880 120.219 118.600 -0.435 0.000 2.223 38 c HA 0.378 4.948 4.570 0.000 0.000 0.324 38 c C -0.704 173.366 174.090 -0.034 0.000 1.196 38 c CA -0.536 55.760 56.329 -0.054 0.000 1.628 38 c CB -0.635 42.005 42.510 0.217 0.000 2.229 38 c HN 0.326 nan 8.230 nan 0.000 0.486 39 D N 2.483 122.863 120.400 -0.033 0.000 2.768 39 D HA 0.389 5.029 4.640 0.000 0.000 0.327 39 D C -0.953 175.322 176.300 -0.041 0.000 1.302 39 D CA -0.365 53.610 54.000 -0.042 0.000 0.897 39 D CB 1.308 42.058 40.800 -0.083 0.000 1.420 39 D HN 0.466 nan 8.370 nan 0.000 0.494 40 L N 1.649 122.835 121.223 -0.062 0.000 2.452 40 L HA 0.257 4.597 4.340 0.000 0.000 0.267 40 L C 1.957 178.723 176.870 -0.174 0.000 1.188 40 L CA -0.147 54.630 54.840 -0.105 0.000 0.821 40 L CB 0.605 42.616 42.059 -0.081 0.000 1.102 40 L HN 0.450 nan 8.230 nan 0.000 0.470 41 K N 1.148 121.361 120.400 -0.312 0.000 2.147 41 K HA -0.169 4.151 4.320 0.000 0.000 0.205 41 K C 1.575 178.052 176.600 -0.205 0.000 1.049 41 K CA 1.500 57.580 56.287 -0.345 0.000 0.936 41 K CB 0.236 32.357 32.500 -0.631 0.000 0.722 41 K HN 0.600 nan 8.250 nan 0.000 0.446 42 E N 0.503 120.603 120.200 -0.166 0.000 2.058 42 E HA -0.183 4.167 4.350 0.000 0.000 0.194 42 E C 1.734 178.281 176.600 -0.088 0.000 0.997 42 E CA 1.548 57.885 56.400 -0.105 0.000 0.801 42 E CB -0.102 29.551 29.700 -0.079 0.000 0.746 42 E HN 0.282 nan 8.360 nan 0.000 0.450 43 N N 0.223 118.870 118.700 -0.089 0.000 2.188 43 N HA -0.086 4.654 4.740 0.000 0.000 0.184 43 N C 1.769 177.229 175.510 -0.083 0.000 1.018 43 N CA 0.818 53.822 53.050 -0.076 0.000 0.858 43 N CB -0.186 38.259 38.487 -0.071 0.000 0.989 43 N HN 0.137 nan 8.380 nan 0.000 0.426 44 L N 0.325 121.487 121.223 -0.100 0.000 2.027 44 L HA -0.063 4.277 4.340 0.000 0.000 0.206 44 L C 2.108 178.928 176.870 -0.082 0.000 1.074 44 L CA 0.777 55.555 54.840 -0.102 0.000 0.745 44 L CB -0.467 41.521 42.059 -0.118 0.000 0.898 44 L HN 0.116 nan 8.230 nan 0.000 0.433 45 L N -0.160 121.016 121.223 -0.078 0.000 2.131 45 L HA -0.229 4.111 4.340 0.000 0.000 0.210 45 L C 2.552 179.392 176.870 -0.050 0.000 1.092 45 L CA 1.294 56.098 54.840 -0.059 0.000 0.759 45 L CB -0.418 41.606 42.059 -0.058 0.000 0.903 45 L HN 0.241 nan 8.230 nan 0.000 0.435 46 K N -0.165 120.203 120.400 -0.053 0.000 2.439 46 K HA -0.106 4.214 4.320 0.000 0.000 0.197 46 K C 0.084 176.659 176.600 -0.042 0.000 1.041 46 K CA 0.777 57.038 56.287 -0.043 0.000 0.970 46 K CB 0.199 32.673 32.500 -0.043 0.000 0.773 46 K HN 0.203 nan 8.250 nan 0.000 0.479 47 D N 0.778 121.148 120.400 -0.051 0.000 2.615 47 D HA 0.089 4.729 4.640 0.000 0.000 0.236 47 D C -0.709 175.562 176.300 -0.047 0.000 1.233 47 D CA -0.020 53.950 54.000 -0.050 0.000 0.829 47 D CB 0.228 40.990 40.800 -0.063 0.000 1.024 47 D HN 0.093 nan 8.370 nan 0.000 0.490 48 N N -0.298 118.379 118.700 -0.039 0.000 2.714 48 N HA -0.214 4.526 4.740 0.000 0.000 0.250 48 N C -0.308 175.181 175.510 -0.034 0.000 1.117 48 N CA 0.383 53.414 53.050 -0.032 0.000 0.719 48 N CB -2.015 36.456 38.487 -0.026 0.000 1.081 48 N HN 0.366 nan 8.380 nan 0.000 0.557 49 c N 1.246 119.819 118.600 -0.045 0.000 2.576 49 c HA 0.613 5.183 4.570 0.000 0.000 0.401 49 c C 1.322 175.394 174.090 -0.030 0.000 1.314 49 c CA -0.385 55.917 56.329 -0.046 0.000 1.855 49 c CB -0.803 41.665 42.510 -0.070 0.000 2.537 49 c HN 0.486 nan 8.230 nan 0.000 0.578 50 A N 8.346 131.156 122.820 -0.017 0.000 2.522 50 A HA 0.345 4.665 4.320 0.000 0.000 0.256 50 A C -1.104 176.480 177.584 -0.001 0.000 1.086 50 A CA -0.674 51.360 52.037 -0.006 0.000 0.763 50 A CB -0.077 18.924 19.000 0.003 0.000 1.024 50 A HN 0.813 nan 8.150 nan 0.000 0.502 51 P HA -0.205 nan 4.420 nan 0.000 0.217 51 P C 0.845 178.158 177.300 0.022 0.000 1.148 51 P CA 1.697 64.801 63.100 0.007 0.000 0.834 51 P CB 0.175 31.879 31.700 0.006 0.000 0.783 52 E N -1.227 118.987 120.200 0.023 0.000 2.347 52 E HA -0.037 4.313 4.350 0.000 0.000 0.196 52 E C 1.573 178.198 176.600 0.041 0.000 1.008 52 E CA 0.803 57.222 56.400 0.031 0.000 0.852 52 E CB -0.250 29.465 29.700 0.025 0.000 0.783 52 E HN 0.263 nan 8.360 nan 0.000 0.505 53 S N 0.350 116.073 115.700 0.038 0.000 2.524 53 S HA 0.133 4.603 4.470 0.000 0.000 0.216 53 S C 0.811 175.456 174.600 0.075 0.000 0.987 53 S CA -0.049 58.182 58.200 0.052 0.000 0.909 53 S CB 0.271 63.492 63.200 0.034 0.000 0.781 53 S HN 0.132 nan 8.310 nan 0.000 0.521 54 I N 3.153 123.762 120.570 0.064 0.000 2.471 54 I HA 0.076 4.247 4.170 0.000 0.000 0.286 54 I C 0.022 176.226 176.117 0.145 0.000 1.079 54 I CA 0.045 61.397 61.300 0.087 0.000 1.398 54 I CB 0.516 38.542 38.000 0.044 0.000 1.403 54 I HN 0.031 nan 8.210 nan 0.000 0.530 55 E N 7.021 127.345 120.200 0.207 0.000 2.146 55 E HA 0.290 4.640 4.350 0.000 0.000 0.282 55 E C -1.033 175.755 176.600 0.313 0.000 0.989 55 E CA -0.345 56.185 56.400 0.217 0.000 0.799 55 E CB 1.995 31.817 29.700 0.203 0.000 1.088 55 E HN 0.359 nan 8.360 nan 0.000 0.397 56 F N 4.583 124.570 119.950 0.061 0.000 3.282 56 F HA 0.257 4.784 4.527 0.000 0.000 0.398 56 F C -2.591 173.231 175.800 0.037 0.000 1.205 56 F CA -2.108 55.923 58.000 0.052 0.000 1.273 56 F CB 0.857 39.884 39.000 0.045 0.000 2.153 56 F HN 0.150 nan 8.300 nan 0.000 0.680 57 P HA 0.379 nan 4.420 nan 0.000 0.271 57 P C -1.040 176.017 177.300 -0.404 0.000 1.216 57 P CA -0.128 62.840 63.100 -0.221 0.000 0.771 57 P CB 1.366 32.994 31.700 -0.121 0.000 0.864 58 V N 2.175 121.922 119.914 -0.278 0.000 2.495 58 V HA 0.277 4.397 4.120 0.000 0.000 0.298 58 V C 0.322 176.338 176.094 -0.129 0.000 1.031 58 V CA -0.647 61.503 62.300 -0.249 0.000 0.871 58 V CB 1.795 33.509 31.823 -0.182 0.000 0.988 58 V HN 0.501 nan 8.190 nan 0.000 0.432 59 S N 3.867 119.507 115.700 -0.100 0.000 2.564 59 S HA 0.394 4.864 4.470 0.000 0.000 0.278 59 S C -0.040 174.539 174.600 -0.035 0.000 1.333 59 S CA -0.470 57.698 58.200 -0.054 0.000 1.048 59 S CB 0.385 63.569 63.200 -0.027 0.000 0.900 59 S HN 0.950 nan 8.310 nan 0.000 0.505 60 E N 0.235 120.416 120.200 -0.032 0.000 2.416 60 E HA 0.762 5.112 4.350 0.000 0.000 0.273 60 E C -1.564 175.019 176.600 -0.028 0.000 0.935 60 E CA -1.474 54.912 56.400 -0.023 0.000 0.784 60 E CB 1.797 31.479 29.700 -0.030 0.000 1.301 60 E HN 0.501 nan 8.360 nan 0.000 0.454 61 A N 2.118 124.928 122.820 -0.017 0.000 2.375 61 A HA 0.505 4.825 4.320 0.000 0.000 0.291 61 A C -0.779 176.778 177.584 -0.046 0.000 1.160 61 A CA -0.767 51.243 52.037 -0.045 0.000 0.747 61 A CB 0.782 19.783 19.000 0.001 0.000 1.170 61 A HN 0.517 nan 8.150 nan 0.000 0.458 62 R N 1.413 121.869 120.500 -0.072 0.000 2.346 62 R HA 0.457 4.797 4.340 0.000 0.000 0.311 62 R C -0.081 176.175 176.300 -0.073 0.000 0.983 62 R CA -0.649 55.416 56.100 -0.059 0.000 0.880 62 R CB 1.820 32.086 30.300 -0.057 0.000 1.100 62 R HN 0.671 nan 8.270 nan 0.000 0.453 63 V N 2.977 122.861 119.914 -0.049 0.000 2.479 63 V HA 0.106 4.226 4.120 0.000 0.000 0.281 63 V C 0.923 176.986 176.094 -0.051 0.000 1.031 63 V CA 0.036 62.306 62.300 -0.050 0.000 1.038 63 V CB 0.349 32.158 31.823 -0.023 0.000 0.981 63 V HN 0.785 nan 8.190 nan 0.000 0.478 64 L N 2.478 123.663 121.223 -0.064 0.000 2.269 64 L HA 0.395 4.735 4.340 0.000 0.000 0.200 64 L C 1.111 177.955 176.870 -0.044 0.000 1.069 64 L CA 0.594 55.400 54.840 -0.058 0.000 0.804 64 L CB 0.110 42.125 42.059 -0.074 0.000 0.987 64 L HN 0.693 nan 8.230 nan 0.000 0.468 65 E N 0.412 120.584 120.200 -0.045 0.000 2.165 65 E HA 0.185 4.535 4.350 0.000 0.000 0.266 65 E C -0.986 175.601 176.600 -0.022 0.000 0.889 65 E CA -0.135 56.246 56.400 -0.031 0.000 0.756 65 E CB 1.935 31.615 29.700 -0.032 0.000 1.131 65 E HN -0.069 nan 8.360 nan 0.000 0.411 66 D N 2.940 123.333 120.400 -0.012 0.000 2.992 66 D HA 0.131 4.771 4.640 0.000 0.000 0.372 66 D C -0.641 175.661 176.300 0.002 0.000 1.374 66 D CA -0.401 53.597 54.000 -0.003 0.000 0.769 66 D CB 0.261 41.059 40.800 -0.004 0.000 1.215 66 D HN 0.226 nan 8.370 nan 0.000 0.473 67 R N 1.347 121.849 120.500 0.004 0.000 2.594 67 R HA 0.329 4.669 4.340 0.000 0.000 0.272 67 R C -1.944 174.364 176.300 0.014 0.000 1.074 67 R CA -0.822 55.282 56.100 0.008 0.000 1.105 67 R CB 0.403 30.708 30.300 0.008 0.000 1.008 67 R HN 0.167 nan 8.270 nan 0.000 0.472 68 P HA 0.050 nan 4.420 nan 0.000 0.274 68 P C -0.573 176.741 177.300 0.022 0.000 1.246 68 P CA -0.267 62.843 63.100 0.017 0.000 0.795 68 P CB 0.640 32.348 31.700 0.013 0.000 1.006 69 L N 0.659 121.898 121.223 0.026 0.000 2.426 69 L HA 0.150 4.490 4.340 0.000 0.000 0.271 69 L C 1.179 178.065 176.870 0.027 0.000 1.169 69 L CA -0.111 54.748 54.840 0.033 0.000 0.836 69 L CB 0.114 42.196 42.059 0.037 0.000 1.112 69 L HN 0.387 nan 8.230 nan 0.000 0.465 70 S N 0.901 116.619 115.700 0.030 0.000 2.645 70 S HA 0.336 4.806 4.470 0.000 0.000 0.266 70 S C -0.521 174.090 174.600 0.017 0.000 1.258 70 S CA -0.840 57.373 58.200 0.021 0.000 0.990 70 S CB 1.138 64.350 63.200 0.021 0.000 0.967 70 S HN 0.535 nan 8.310 nan 0.000 0.556 71 D N 0.123 120.529 120.400 0.010 0.000 2.758 71 D HA 0.610 5.250 4.640 0.000 0.000 0.262 71 D C -0.408 175.892 176.300 0.000 0.000 1.113 71 D CA -0.588 53.415 54.000 0.006 0.000 1.114 71 D CB 0.997 41.800 40.800 0.005 0.000 1.363 71 D HN 0.337 nan 8.370 nan 0.000 0.617 80 V N 1.884 121.806 119.914 0.013 0.000 3.418 80 V HA -0.151 3.969 4.120 0.000 0.000 0.479 80 V C -0.895 175.220 176.094 0.035 0.000 0.682 80 V CA 1.320 63.632 62.300 0.020 0.000 2.011 80 V CB -1.135 30.696 31.823 0.013 0.000 2.457 80 V HN 0.528 nan 8.190 nan 0.000 0.501 81 T N 6.703 121.281 114.554 0.041 0.000 2.756 81 T HA 0.463 4.813 4.350 0.000 0.000 0.290 81 T C 0.707 175.453 174.700 0.076 0.000 0.985 81 T CA -0.261 61.871 62.100 0.053 0.000 0.955 81 T CB 1.898 70.789 68.868 0.039 0.000 0.930 81 T HN 0.778 nan 8.240 nan 0.000 0.451 82 Q N 1.577 121.446 119.800 0.115 0.000 2.391 82 Q HA 0.242 4.582 4.340 0.000 0.000 0.243 82 Q C 0.260 176.329 176.000 0.114 0.000 0.874 82 Q CA 0.157 56.058 55.803 0.164 0.000 0.950 82 Q CB 0.880 29.817 28.738 0.331 0.000 1.103 82 Q HN 0.408 nan 8.270 nan 0.000 0.544 83 V N 0.464 120.431 119.914 0.087 0.000 2.612 83 V HA 0.527 4.647 4.120 0.000 0.000 0.301 83 V C -0.347 175.776 176.094 0.049 0.000 1.046 83 V CA -0.457 61.873 62.300 0.049 0.000 0.946 83 V CB 1.763 33.607 31.823 0.035 0.000 1.003 83 V HN 0.018 nan 8.190 nan 0.000 0.459 84 S N 4.946 120.676 115.700 0.051 0.000 2.584 84 S HA 0.542 5.012 4.470 0.000 0.000 0.280 84 S C -2.996 171.639 174.600 0.057 0.000 1.162 84 S CA -0.866 57.361 58.200 0.045 0.000 0.951 84 S CB 2.296 65.521 63.200 0.040 0.000 1.108 84 S HN 0.547 nan 8.310 nan 0.000 0.464 85 P HA 0.307 nan 4.420 nan 0.000 0.274 85 P C -0.156 177.150 177.300 0.010 0.000 1.256 85 P CA -0.093 63.020 63.100 0.021 0.000 0.795 85 P CB 0.621 32.326 31.700 0.008 0.000 1.038 86 Q N -0.880 118.915 119.800 -0.008 0.000 2.297 86 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 86 Q C 0.935 176.904 176.000 -0.053 0.000 0.931 86 Q CA 1.080 56.873 55.803 -0.018 0.000 0.885 86 Q CB 0.283 29.014 28.738 -0.011 0.000 0.991 86 Q HN 0.349 nan 8.270 nan 0.000 0.498 87 R N 0.244 120.702 120.500 -0.070 0.000 2.574 87 R HA 0.570 4.910 4.340 0.000 0.000 0.288 87 R C -1.576 174.642 176.300 -0.137 0.000 1.004 87 R CA -0.301 55.731 56.100 -0.113 0.000 0.895 87 R CB 1.048 31.291 30.300 -0.096 0.000 1.191 87 R HN 0.052 nan 8.270 nan 0.000 0.444 88 I N 2.390 122.832 120.570 -0.214 0.000 2.608 88 I HA 0.473 4.643 4.170 0.000 0.000 0.295 88 I C -0.531 175.421 176.117 -0.275 0.000 1.049 88 I CA -1.028 60.123 61.300 -0.249 0.000 1.063 88 I CB 2.282 40.062 38.000 -0.367 0.000 1.248 88 I HN 0.705 nan 8.210 nan 0.000 0.424 89 A N 7.433 130.123 122.820 -0.217 0.000 2.273 89 A HA 0.662 4.982 4.320 0.000 0.000 0.320 89 A C -0.760 176.704 177.584 -0.201 0.000 1.358 89 A CA -0.381 51.535 52.037 -0.201 0.000 0.910 89 A CB 0.268 19.182 19.000 -0.143 0.000 1.159 89 A HN 0.642 nan 8.150 nan 0.000 0.526 90 L N 2.430 123.510 121.223 -0.237 0.000 2.312 90 L HA 0.526 4.866 4.340 0.000 0.000 0.281 90 L C 0.670 177.432 176.870 -0.180 0.000 1.070 90 L CA -0.314 54.413 54.840 -0.189 0.000 0.805 90 L CB 1.255 43.206 42.059 -0.180 0.000 1.174 90 L HN 0.752 nan 8.230 nan 0.000 0.434 91 R N 4.414 124.837 120.500 -0.128 0.000 2.435 91 R HA 0.584 4.924 4.340 0.000 0.000 0.308 91 R C -1.509 174.747 176.300 -0.074 0.000 0.975 91 R CA -0.511 55.514 56.100 -0.125 0.000 0.867 91 R CB 0.993 31.236 30.300 -0.095 0.000 1.171 91 R HN 0.570 nan 8.270 nan 0.000 0.470 92 L N 4.342 125.529 121.223 -0.059 0.000 2.330 92 L HA 0.639 4.979 4.340 0.000 0.000 0.271 92 L C 0.239 177.162 176.870 0.088 0.000 1.013 92 L CA -1.049 53.815 54.840 0.040 0.000 0.816 92 L CB 1.911 44.047 42.059 0.128 0.000 1.287 92 L HN 0.593 nan 8.230 nan 0.000 0.435 93 R N 1.112 121.647 120.500 0.058 0.000 2.782 93 R HA 0.639 4.979 4.340 0.000 0.000 0.258 93 R C -2.747 173.589 176.300 0.060 0.000 1.055 93 R CA -2.113 54.015 56.100 0.047 0.000 1.065 93 R CB 0.258 30.548 30.300 -0.017 0.000 1.172 93 R HN 0.163 nan 8.270 nan 0.000 0.510 94 P HA -0.074 nan 4.420 nan 0.000 0.260 94 P C -0.766 176.544 177.300 0.017 0.000 1.172 94 P CA 0.813 63.923 63.100 0.016 0.000 0.760 94 P CB 0.177 31.878 31.700 0.002 0.000 0.773 95 D N -0.732 119.674 120.400 0.011 0.000 3.059 95 D HA -0.191 4.449 4.640 0.000 0.000 0.213 95 D C 0.258 176.572 176.300 0.024 0.000 1.144 95 D CA 1.402 55.409 54.000 0.012 0.000 0.975 95 D CB -0.852 39.953 40.800 0.008 0.000 1.125 95 D HN 0.435 nan 8.370 nan 0.000 0.412 96 D N -0.209 120.212 120.400 0.035 0.000 2.348 96 D HA 0.501 5.141 4.640 0.000 0.000 0.249 96 D C 0.160 176.486 176.300 0.043 0.000 1.110 96 D CA -0.025 53.993 54.000 0.031 0.000 0.967 96 D CB 1.113 41.924 40.800 0.018 0.000 1.139 96 D HN 0.114 nan 8.370 nan 0.000 0.466 97 S N 0.453 116.172 115.700 0.033 0.000 2.667 97 S HA 0.823 5.293 4.470 0.000 0.000 0.292 97 S C -0.845 173.779 174.600 0.041 0.000 1.126 97 S CA -0.838 57.386 58.200 0.040 0.000 0.881 97 S CB 2.549 65.760 63.200 0.018 0.000 1.132 97 S HN 0.380 nan 8.310 nan 0.000 0.492 98 K N 0.783 121.221 120.400 0.063 0.000 2.562 98 K HA 0.456 4.776 4.320 0.000 0.000 0.267 98 K C -1.913 174.754 176.600 0.113 0.000 0.938 98 K CA -0.406 55.930 56.287 0.082 0.000 0.840 98 K CB 1.412 33.969 32.500 0.095 0.000 1.390 98 K HN 0.906 nan 8.250 nan 0.000 0.428 99 N N 2.418 121.165 118.700 0.077 0.000 2.430 99 N HA 0.652 5.392 4.740 0.000 0.000 0.298 99 N C -0.797 174.789 175.510 0.127 0.000 1.130 99 N CA -0.401 52.640 53.050 -0.015 0.000 0.894 99 N CB 0.938 39.379 38.487 -0.077 0.000 1.209 99 N HN 0.470 nan 8.380 nan 0.000 0.503 100 F N -2.716 117.231 119.950 -0.004 0.000 2.711 100 F HA 0.695 5.222 4.527 0.000 0.000 0.313 100 F C -0.456 175.358 175.800 0.024 0.000 1.141 100 F CA -1.176 56.827 58.000 0.005 0.000 0.941 100 F CB 1.345 40.346 39.000 0.001 0.000 1.349 100 F HN 0.447 nan 8.300 nan 0.000 0.464 101 S N 0.957 116.797 115.700 0.233 0.000 2.621 101 S HA 0.850 5.320 4.470 0.000 0.000 0.302 101 S C -1.278 173.448 174.600 0.210 0.000 1.093 101 S CA -0.701 57.583 58.200 0.139 0.000 1.017 101 S CB 1.370 64.626 63.200 0.093 0.000 1.077 101 S HN 0.831 nan 8.310 nan 0.000 0.517 102 I N 1.964 122.641 120.570 0.178 0.000 2.722 102 I HA 0.388 4.558 4.170 0.000 0.000 0.292 102 I C -1.670 174.550 176.117 0.171 0.000 1.267 102 I CA -0.367 61.049 61.300 0.193 0.000 1.036 102 I CB 1.977 40.126 38.000 0.247 0.000 1.281 102 I HN 0.642 nan 8.210 nan 0.000 0.423 103 Q N 5.281 125.154 119.800 0.122 0.000 2.337 103 Q HA 0.686 5.026 4.340 0.000 0.000 0.266 103 Q C -1.600 174.450 176.000 0.083 0.000 1.023 103 Q CA -0.822 55.031 55.803 0.084 0.000 0.829 103 Q CB 3.168 31.934 28.738 0.046 0.000 1.306 103 Q HN 0.473 nan 8.270 nan 0.000 0.449 104 V N 2.425 122.382 119.914 0.073 0.000 2.604 104 V HA 0.611 4.731 4.120 0.000 0.000 0.305 104 V C -0.602 175.514 176.094 0.037 0.000 1.043 104 V CA -0.815 61.498 62.300 0.022 0.000 0.888 104 V CB 1.986 33.791 31.823 -0.031 0.000 0.995 104 V HN 0.679 nan 8.190 nan 0.000 0.429 105 R N 2.695 123.245 120.500 0.084 0.000 2.621 105 R HA 0.538 4.878 4.340 0.000 0.000 0.284 105 R C -1.000 175.456 176.300 0.259 0.000 0.998 105 R CA -0.814 55.364 56.100 0.129 0.000 0.895 105 R CB 1.972 32.326 30.300 0.089 0.000 1.195 105 R HN 0.691 nan 8.270 nan 0.000 0.450 106 Q N 3.308 123.250 119.800 0.236 0.000 2.402 106 Q HA 0.176 4.516 4.340 0.000 0.000 0.238 106 Q C -0.577 175.456 176.000 0.055 0.000 1.126 106 Q CA 0.058 55.991 55.803 0.216 0.000 0.904 106 Q CB 1.177 30.028 28.738 0.188 0.000 1.357 106 Q HN 0.608 nan 8.270 nan 0.000 0.491 107 V N 2.856 122.797 119.914 0.044 0.000 2.581 107 V HA 0.062 4.182 4.120 0.000 0.000 0.240 107 V C 0.788 176.838 176.094 -0.075 0.000 1.054 107 V CA 0.550 62.845 62.300 -0.008 0.000 1.076 107 V CB -0.257 31.582 31.823 0.027 0.000 0.748 107 V HN 0.756 nan 8.190 nan 0.000 0.474 108 E N 1.181 121.321 120.200 -0.100 0.000 2.415 108 E HA -0.017 4.333 4.350 0.000 0.000 0.262 108 E C -0.594 175.893 176.600 -0.190 0.000 1.038 108 E CA -0.354 55.971 56.400 -0.124 0.000 0.921 108 E CB 0.421 30.040 29.700 -0.135 0.000 0.950 108 E HN 0.364 nan 8.360 nan 0.000 0.438 109 D N 1.974 122.300 120.400 -0.124 0.000 2.382 109 D HA 0.006 4.646 4.640 0.000 0.000 0.240 109 D C -0.554 175.719 176.300 -0.046 0.000 1.146 109 D CA 0.358 54.301 54.000 -0.095 0.000 0.897 109 D CB 0.292 41.101 40.800 0.016 0.000 1.197 109 D HN 0.313 nan 8.370 nan 0.000 0.432 110 Y N 1.073 121.448 120.300 0.125 0.000 2.359 110 Y HA 0.189 4.739 4.550 0.000 0.000 0.330 110 Y C -1.532 174.423 175.900 0.092 0.000 1.143 110 Y CA -2.462 55.647 58.100 0.015 0.000 1.318 110 Y CB -0.004 38.338 38.460 -0.196 0.000 1.234 110 Y HN 0.049 nan 8.280 nan 0.000 0.522 111 P HA 0.156 nan 4.420 nan 0.000 0.276 111 P C -0.984 176.394 177.300 0.131 0.000 1.243 111 P CA 0.097 63.276 63.100 0.132 0.000 0.768 111 P CB 1.202 32.948 31.700 0.077 0.000 0.856 112 V N 3.718 123.722 119.914 0.150 0.000 2.638 112 V HA 0.323 4.443 4.120 0.000 0.000 0.306 112 V C -0.303 175.890 176.094 0.166 0.000 1.052 112 V CA -0.550 61.846 62.300 0.159 0.000 0.885 112 V CB 2.391 34.336 31.823 0.204 0.000 0.999 112 V HN 0.441 nan 8.190 nan 0.000 0.424 113 D N 4.179 124.731 120.400 0.254 0.000 2.256 113 D HA 0.606 5.246 4.640 0.000 0.000 0.240 113 D C -0.656 175.854 176.300 0.351 0.000 1.062 113 D CA -0.041 54.152 54.000 0.320 0.000 0.832 113 D CB 2.502 43.656 40.800 0.590 0.000 1.135 113 D HN 0.362 nan 8.370 nan 0.000 0.484 114 I N 2.786 123.483 120.570 0.213 0.000 2.439 114 I HA 0.179 4.349 4.170 0.000 0.000 0.283 114 I C -1.060 175.195 176.117 0.230 0.000 1.023 114 I CA -0.947 60.488 61.300 0.224 0.000 1.100 114 I CB 1.390 39.436 38.000 0.076 0.000 1.238 114 I HN 0.227 nan 8.210 nan 0.000 0.445 115 Y N 7.102 127.541 120.300 0.231 0.000 2.331 115 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 115 Y C -1.251 174.893 175.900 0.407 0.000 0.992 115 Y CA -0.615 57.618 58.100 0.222 0.000 1.121 115 Y CB 1.146 39.652 38.460 0.076 0.000 1.184 115 Y HN 0.435 nan 8.280 nan 0.000 0.469 116 Y N 6.969 127.181 120.300 -0.147 0.000 2.334 116 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 116 Y C -1.502 174.419 175.900 0.034 0.000 0.960 116 Y CA -1.449 56.678 58.100 0.045 0.000 1.164 116 Y CB 0.703 39.254 38.460 0.152 0.000 1.155 116 Y HN 0.600 nan 8.280 nan 0.000 0.478 117 L N 7.486 128.665 121.223 -0.074 0.000 2.257 117 L HA 0.456 4.796 4.340 0.000 0.000 0.290 117 L C -0.531 176.182 176.870 -0.262 0.000 1.044 117 L CA -0.310 54.563 54.840 0.055 0.000 0.810 117 L CB 0.860 43.135 42.059 0.360 0.000 1.193 117 L HN 0.603 nan 8.230 nan 0.000 0.425 118 M N 3.348 122.831 119.600 -0.196 0.000 2.088 118 M HA 0.187 4.667 4.480 0.000 0.000 0.346 118 M C -0.369 175.605 176.300 -0.543 0.000 1.111 118 M CA -0.607 54.469 55.300 -0.373 0.000 1.017 118 M CB 1.203 33.655 32.600 -0.248 0.000 1.568 118 M HN 0.374 nan 8.290 nan 0.000 0.445 119 D N 4.726 124.644 120.400 -0.803 0.000 2.349 119 D HA 0.079 4.719 4.640 0.000 0.000 0.266 119 D C -0.375 175.586 176.300 -0.565 0.000 1.293 119 D CA 0.349 53.658 54.000 -1.153 0.000 0.926 119 D CB 0.549 40.928 40.800 -0.702 0.000 1.090 119 D HN 0.634 nan 8.370 nan 0.000 0.502 120 L N 3.605 124.546 121.223 -0.471 0.000 3.108 120 L HA 0.111 4.451 4.340 0.000 0.000 0.251 120 L C 0.913 177.685 176.870 -0.163 0.000 1.315 120 L CA -0.461 54.263 54.840 -0.194 0.000 1.048 120 L CB -0.028 42.034 42.059 0.004 0.000 1.432 120 L HN 0.266 nan 8.230 nan 0.000 0.543 121 S N -2.041 113.543 115.700 -0.193 0.000 2.655 121 S HA 0.087 4.557 4.470 0.000 0.000 0.265 121 S C 0.882 175.498 174.600 0.027 0.000 1.240 121 S CA -0.370 57.791 58.200 -0.065 0.000 0.986 121 S CB 0.829 64.001 63.200 -0.046 0.000 0.985 121 S HN 0.277 nan 8.310 nan 0.000 0.562 122 Y N 1.406 121.698 120.300 -0.013 0.000 2.352 122 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 122 Y C 2.681 178.585 175.900 0.007 0.000 1.136 122 Y CA 1.670 59.777 58.100 0.011 0.000 1.227 122 Y CB -0.690 37.796 38.460 0.045 0.000 0.991 122 Y HN 0.827 nan 8.280 nan 0.000 0.545 123 S N -0.845 114.869 115.700 0.022 0.000 2.442 123 S HA -0.161 4.309 4.470 0.000 0.000 0.236 123 S C 1.623 176.160 174.600 -0.104 0.000 1.007 123 S CA 1.137 59.313 58.200 -0.040 0.000 0.965 123 S CB -0.409 62.804 63.200 0.021 0.000 0.773 123 S HN 0.377 nan 8.310 nan 0.000 0.504 124 M N 1.246 120.777 119.600 -0.114 0.000 2.563 124 M HA 0.231 4.711 4.480 0.000 0.000 0.231 124 M C 1.842 178.062 176.300 -0.133 0.000 1.136 124 M CA 0.376 55.608 55.300 -0.113 0.000 1.026 124 M CB -0.819 31.706 32.600 -0.124 0.000 1.597 124 M HN 0.475 nan 8.290 nan 0.000 0.495 125 K N 1.814 122.077 120.400 -0.229 0.000 2.089 125 K HA -0.228 4.092 4.320 0.000 0.000 0.210 125 K C 1.286 177.806 176.600 -0.132 0.000 1.048 125 K CA 2.239 58.379 56.287 -0.245 0.000 0.926 125 K CB 0.063 32.264 32.500 -0.499 0.000 0.714 125 K HN 0.402 nan 8.250 nan 0.000 0.448 126 D N -0.664 119.667 120.400 -0.114 0.000 2.333 126 D HA -0.098 4.542 4.640 0.000 0.000 0.208 126 D C 0.655 176.954 176.300 -0.002 0.000 0.984 126 D CA 0.589 54.558 54.000 -0.052 0.000 0.873 126 D CB -0.026 40.741 40.800 -0.054 0.000 0.935 126 D HN 0.193 nan 8.370 nan 0.000 0.521 127 D N 0.148 120.542 120.400 -0.011 0.000 2.349 127 D HA 0.023 4.663 4.640 0.000 0.000 0.214 127 D C 1.895 178.214 176.300 0.032 0.000 1.063 127 D CA -0.195 53.818 54.000 0.022 0.000 0.847 127 D CB 0.676 41.471 40.800 -0.009 0.000 0.933 127 D HN 0.125 nan 8.370 nan 0.000 0.513 128 L N -0.161 121.076 121.223 0.023 0.000 2.017 128 L HA -0.085 4.255 4.340 0.000 0.000 0.208 128 L C 2.072 178.967 176.870 0.042 0.000 1.073 128 L CA 1.628 56.472 54.840 0.006 0.000 0.745 128 L CB -0.598 41.461 42.059 -0.001 0.000 0.894 128 L HN 0.123 nan 8.230 nan 0.000 0.432 129 W N -0.140 121.130 121.300 -0.050 0.000 2.338 129 W HA -0.244 4.416 4.660 0.000 0.000 0.304 129 W C 2.617 179.117 176.519 -0.032 0.000 1.212 129 W CA 2.176 59.496 57.345 -0.041 0.000 1.264 129 W CB -0.285 29.153 29.460 -0.036 0.000 1.142 129 W HN 0.129 nan 8.180 nan 0.000 0.512 130 S N 0.745 116.572 115.700 0.213 0.000 2.356 130 S HA -0.231 4.239 4.470 0.000 0.000 0.223 130 S C 1.879 176.426 174.600 -0.088 0.000 1.032 130 S CA 1.881 60.134 58.200 0.088 0.000 1.005 130 S CB -0.840 62.464 63.200 0.173 0.000 0.867 130 S HN 0.519 nan 8.310 nan 0.000 0.449 131 I N -0.024 120.516 120.570 -0.050 0.000 2.439 131 I HA -0.137 4.033 4.170 0.000 0.000 0.251 131 I C 2.212 178.297 176.117 -0.052 0.000 1.139 131 I CA 1.243 62.544 61.300 0.001 0.000 1.438 131 I CB -0.591 37.393 38.000 -0.027 0.000 1.085 131 I HN 0.202 nan 8.210 nan 0.000 0.427 132 Q N 1.459 121.136 119.800 -0.207 0.000 2.050 132 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 132 Q C 2.099 177.851 176.000 -0.414 0.000 0.980 132 Q CA 2.126 57.742 55.803 -0.311 0.000 0.840 132 Q CB -0.320 28.210 28.738 -0.348 0.000 0.898 132 Q HN 0.584 nan 8.270 nan 0.000 0.424 133 N N 0.581 118.901 118.700 -0.632 0.000 2.166 133 N HA -0.177 4.563 4.740 0.000 0.000 0.186 133 N C 1.555 176.852 175.510 -0.354 0.000 1.019 133 N CA 0.762 53.414 53.050 -0.663 0.000 0.856 133 N CB -0.146 37.655 38.487 -1.143 0.000 0.993 133 N HN 0.150 nan 8.380 nan 0.000 0.426 134 L N 0.169 121.241 121.223 -0.252 0.000 2.027 134 L HA 0.160 4.500 4.340 0.000 0.000 0.206 134 L C 2.121 178.812 176.870 -0.298 0.000 1.074 134 L CA 2.146 56.884 54.840 -0.171 0.000 0.745 134 L CB -1.322 40.721 42.059 -0.026 0.000 0.898 134 L HN 0.234 nan 8.230 nan 0.000 0.433 135 G N -1.477 107.074 108.800 -0.415 0.000 2.446 135 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 135 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 135 G C 1.492 176.286 174.900 -0.177 0.000 1.168 135 G CA 1.518 46.259 45.100 -0.597 0.000 0.771 135 G HN 0.538 nan 8.290 nan 0.000 0.551 136 T N -1.109 113.347 114.554 -0.163 0.000 2.904 136 T HA 0.079 4.429 4.350 0.000 0.000 0.267 136 T C 2.166 176.809 174.700 -0.095 0.000 1.059 136 T CA 1.191 63.244 62.100 -0.077 0.000 1.137 136 T CB -0.045 68.741 68.868 -0.138 0.000 0.879 136 T HN 0.139 nan 8.240 nan 0.000 0.467 137 K N 1.182 121.499 120.400 -0.139 0.000 2.062 137 K HA 0.181 4.501 4.320 0.000 0.000 0.205 137 K C 2.361 178.890 176.600 -0.119 0.000 1.051 137 K CA 0.695 56.913 56.287 -0.114 0.000 0.941 137 K CB -0.650 31.785 32.500 -0.108 0.000 0.719 137 K HN 0.386 nan 8.250 nan 0.000 0.440 138 L N 0.801 121.929 121.223 -0.158 0.000 2.012 138 L HA -0.230 4.110 4.340 0.000 0.000 0.210 138 L C 2.638 179.398 176.870 -0.183 0.000 1.073 138 L CA 1.418 56.155 54.840 -0.171 0.000 0.748 138 L CB -0.660 41.254 42.059 -0.242 0.000 0.891 138 L HN 0.149 nan 8.230 nan 0.000 0.431 139 A N -0.467 122.234 122.820 -0.198 0.000 1.858 139 A HA -0.201 4.119 4.320 0.000 0.000 0.216 139 A C 2.355 179.855 177.584 -0.141 0.000 1.190 139 A CA 2.439 54.337 52.037 -0.233 0.000 0.617 139 A CB -0.963 17.943 19.000 -0.156 0.000 0.827 139 A HN 0.407 nan 8.150 nan 0.000 0.443 140 T N -0.227 114.271 114.554 -0.093 0.000 2.770 140 T HA -0.102 4.248 4.350 0.000 0.000 0.263 140 T C 2.076 176.728 174.700 -0.080 0.000 1.039 140 T CA 1.451 63.508 62.100 -0.072 0.000 1.142 140 T CB -0.216 68.620 68.868 -0.053 0.000 0.868 140 T HN 0.418 nan 8.240 nan 0.000 0.435 141 Q N 0.423 120.172 119.800 -0.085 0.000 2.123 141 Q HA 0.186 4.526 4.340 0.000 0.000 0.199 141 Q C 2.194 178.130 176.000 -0.106 0.000 0.966 141 Q CA 0.804 56.557 55.803 -0.083 0.000 0.845 141 Q CB -0.344 28.351 28.738 -0.072 0.000 0.907 141 Q HN 0.406 nan 8.270 nan 0.000 0.439 142 M N 0.218 119.746 119.600 -0.120 0.000 2.492 142 M HA -0.028 4.452 4.480 0.000 0.000 0.262 142 M C 1.896 178.107 176.300 -0.148 0.000 1.090 142 M CA 0.795 56.008 55.300 -0.145 0.000 1.110 142 M CB -0.516 32.008 32.600 -0.126 0.000 1.407 142 M HN 0.049 nan 8.290 nan 0.000 0.470 143 R N 1.236 121.663 120.500 -0.121 0.000 2.075 143 R HA -0.059 4.281 4.340 0.000 0.000 0.232 143 R C 1.821 178.061 176.300 -0.099 0.000 1.126 143 R CA 1.648 57.687 56.100 -0.101 0.000 0.963 143 R CB -0.278 29.972 30.300 -0.083 0.000 0.858 143 R HN 0.248 nan 8.270 nan 0.000 0.435 144 K N -0.236 120.105 120.400 -0.098 0.000 2.209 144 K HA -0.118 4.202 4.320 0.000 0.000 0.204 144 K C 1.745 178.270 176.600 -0.125 0.000 1.048 144 K CA 1.211 57.443 56.287 -0.092 0.000 0.940 144 K CB -0.194 32.260 32.500 -0.076 0.000 0.729 144 K HN 0.100 nan 8.250 nan 0.000 0.451 145 L N 0.237 121.349 121.223 -0.186 0.000 2.131 145 L HA 0.017 4.357 4.340 0.000 0.000 0.206 145 L C 0.585 177.243 176.870 -0.352 0.000 1.087 145 L CA 1.418 56.075 54.840 -0.306 0.000 0.767 145 L CB 0.390 42.187 42.059 -0.436 0.000 0.917 145 L HN -0.023 nan 8.230 nan 0.000 0.441 146 T N -2.397 112.005 114.554 -0.252 0.000 3.011 146 T HA 0.252 4.602 4.350 0.000 0.000 0.303 146 T C 0.897 175.562 174.700 -0.058 0.000 0.997 146 T CA 0.033 62.061 62.100 -0.121 0.000 1.007 146 T CB 1.115 69.967 68.868 -0.026 0.000 1.017 146 T HN 0.274 nan 8.240 nan 0.000 0.443 147 S N 3.847 119.527 115.700 -0.034 0.000 2.481 147 S HA -0.006 4.464 4.470 0.000 0.000 0.231 147 S C 1.044 175.638 174.600 -0.009 0.000 0.996 147 S CA 0.436 58.620 58.200 -0.027 0.000 0.942 147 S CB -0.185 63.000 63.200 -0.025 0.000 0.768 147 S HN 0.721 nan 8.310 nan 0.000 0.520 148 N N 1.724 120.432 118.700 0.014 0.000 2.378 148 N HA 0.255 4.995 4.740 0.000 0.000 0.243 148 N C -0.429 175.107 175.510 0.044 0.000 1.137 148 N CA -0.158 52.911 53.050 0.031 0.000 0.862 148 N CB 0.266 38.781 38.487 0.047 0.000 1.116 148 N HN 0.394 nan 8.380 nan 0.000 0.499 149 L N 1.134 122.367 121.223 0.016 0.000 2.397 149 L HA 0.233 4.573 4.340 0.000 0.000 0.271 149 L C 0.087 176.952 176.870 -0.008 0.000 1.148 149 L CA 0.156 54.999 54.840 0.005 0.000 0.825 149 L CB 0.428 42.461 42.059 -0.045 0.000 1.117 149 L HN -0.010 nan 8.230 nan 0.000 0.456 150 R N 5.556 126.058 120.500 0.003 0.000 2.686 150 R HA 0.669 5.009 4.340 0.000 0.000 0.286 150 R C -1.403 174.864 176.300 -0.054 0.000 0.969 150 R CA -0.879 55.210 56.100 -0.018 0.000 0.898 150 R CB 2.216 32.526 30.300 0.018 0.000 1.183 150 R HN 0.751 nan 8.270 nan 0.000 0.456 151 I N 0.742 121.237 120.570 -0.124 0.000 2.656 151 I HA 0.648 4.818 4.170 0.000 0.000 0.292 151 I C -0.889 175.154 176.117 -0.124 0.000 1.144 151 I CA -0.309 60.845 61.300 -0.244 0.000 1.038 151 I CB 2.295 39.925 38.000 -0.616 0.000 1.244 151 I HN 0.765 nan 8.210 nan 0.000 0.420 152 G N 5.043 113.881 108.800 0.064 0.000 2.727 152 G HA2 0.769 4.729 3.960 0.000 0.000 0.289 152 G HA3 0.769 4.729 3.960 0.000 0.000 0.289 152 G C -1.771 173.327 174.900 0.330 0.000 1.418 152 G CA -0.591 44.704 45.100 0.324 0.000 0.818 152 G HN 0.751 nan 8.290 nan 0.000 0.486 153 F N -2.008 117.895 119.950 -0.079 0.000 2.713 153 F HA 0.864 5.391 4.527 0.000 0.000 0.311 153 F C -0.201 175.438 175.800 -0.267 0.000 1.141 153 F CA -0.541 57.226 58.000 -0.388 0.000 0.939 153 F CB 1.443 40.461 39.000 0.030 0.000 1.325 153 F HN 1.081 nan 8.300 nan 0.000 0.453 154 G N 0.044 108.801 108.800 -0.072 0.000 2.708 154 G HA2 0.864 4.824 3.960 0.000 0.000 0.289 154 G HA3 0.864 4.824 3.960 0.000 0.000 0.289 154 G C -2.260 172.857 174.900 0.361 0.000 1.416 154 G CA -0.576 44.621 45.100 0.162 0.000 0.829 154 G HN 1.324 nan 8.290 nan 0.000 0.480 155 A N -0.809 122.224 122.820 0.355 0.000 2.423 155 A HA 0.976 5.296 4.320 0.000 0.000 0.304 155 A C -1.139 176.863 177.584 0.697 0.000 1.104 155 A CA -0.746 51.536 52.037 0.408 0.000 0.757 155 A CB 1.427 20.634 19.000 0.345 0.000 1.313 155 A HN 1.890 nan 8.150 nan 0.000 0.423 156 F N -0.744 119.454 119.950 0.413 0.000 2.631 156 F HA 0.757 5.284 4.527 0.000 0.000 0.308 156 F C -0.528 175.249 175.800 -0.038 0.000 1.097 156 F CA -0.781 57.405 58.000 0.309 0.000 0.952 156 F CB 0.831 40.029 39.000 0.330 0.000 1.307 156 F HN 0.341 nan 8.300 nan 0.000 0.450 157 V N -0.462 119.411 119.914 -0.069 0.000 3.938 157 V HA 0.444 4.564 4.120 0.000 0.000 0.193 157 V C -0.859 175.346 176.094 0.185 0.000 1.148 157 V CA 0.578 62.797 62.300 -0.135 0.000 1.354 157 V CB 0.573 32.136 31.823 -0.435 0.000 1.627 157 V HN 0.895 nan 8.190 nan 0.000 0.512 158 D N -1.341 119.137 120.400 0.131 0.000 2.738 158 D HA 0.252 4.892 4.640 0.000 0.000 0.308 158 D C -1.445 174.963 176.300 0.181 0.000 1.311 158 D CA -0.632 53.483 54.000 0.191 0.000 0.799 158 D CB 1.490 42.357 40.800 0.111 0.000 1.332 158 D HN 0.080 nan 8.370 nan 0.000 0.441 159 K N 1.756 122.252 120.400 0.160 0.000 2.419 159 K HA 0.189 4.509 4.320 0.000 0.000 0.282 159 K C -1.911 174.824 176.600 0.223 0.000 1.056 159 K CA -0.963 55.424 56.287 0.166 0.000 1.035 159 K CB 0.405 32.967 32.500 0.104 0.000 0.921 159 K HN 0.112 nan 8.250 nan 0.000 0.472 160 P HA 0.001 nan 4.420 nan 0.000 0.241 160 P C -0.782 176.588 177.300 0.116 0.000 1.760 160 P CA 0.112 63.301 63.100 0.149 0.000 1.081 160 P CB 0.171 31.957 31.700 0.143 0.000 1.975 161 V N 1.034 121.031 119.914 0.139 0.000 3.012 161 V HA 0.424 4.544 4.120 0.000 0.000 0.307 161 V C -0.370 175.714 176.094 -0.018 0.000 1.166 161 V CA -0.840 61.493 62.300 0.055 0.000 0.974 161 V CB 2.420 34.268 31.823 0.041 0.000 1.040 161 V HN 0.252 nan 8.190 nan 0.000 0.428 162 S N 5.945 121.601 115.700 -0.073 0.000 2.560 162 S HA 0.369 4.839 4.470 0.000 0.000 0.284 162 S C -1.473 172.958 174.600 -0.282 0.000 1.327 162 S CA -0.116 57.998 58.200 -0.143 0.000 1.055 162 S CB 1.140 64.285 63.200 -0.093 0.000 0.868 162 S HN 0.830 nan 8.310 nan 0.000 0.506 163 P HA 0.127 nan 4.420 nan 0.000 0.261 163 P C 0.340 177.487 177.300 -0.254 0.000 1.268 163 P CA 0.283 63.208 63.100 -0.290 0.000 0.833 163 P CB -0.141 31.411 31.700 -0.246 0.000 1.231 164 Y N -0.310 119.953 120.300 -0.061 0.000 2.200 164 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 164 Y C 1.879 177.690 175.900 -0.147 0.000 1.137 164 Y CA 0.072 58.141 58.100 -0.051 0.000 1.163 164 Y CB -0.331 38.156 38.460 0.045 0.000 0.988 164 Y HN -0.066 nan 8.280 nan 0.000 0.518 165 M N 0.247 119.861 119.600 0.024 0.000 2.249 165 M HA 0.215 4.695 4.480 0.000 0.000 0.351 165 M C -1.420 174.807 176.300 -0.121 0.000 1.180 165 M CA -0.561 54.729 55.300 -0.017 0.000 1.127 165 M CB 0.619 33.258 32.600 0.066 0.000 1.546 165 M HN 0.049 nan 8.290 nan 0.000 0.461 166 Y N 5.176 125.508 120.300 0.053 0.000 2.402 166 Y HA 0.178 4.728 4.550 0.000 0.000 0.333 166 Y C 0.969 176.884 175.900 0.025 0.000 1.076 166 Y CA -0.145 57.975 58.100 0.034 0.000 1.299 166 Y CB 0.182 38.660 38.460 0.029 0.000 1.197 166 Y HN 0.631 nan 8.280 nan 0.000 0.517 167 I N -0.318 120.340 120.570 0.147 0.000 3.936 167 I HA 0.420 4.590 4.170 0.000 0.000 0.330 167 I C -0.281 175.876 176.117 0.067 0.000 1.509 167 I CA -0.199 61.149 61.300 0.079 0.000 1.126 167 I CB 0.140 38.161 38.000 0.036 0.000 1.115 167 I HN 0.393 nan 8.210 nan 0.000 0.424 168 S N 0.580 116.337 115.700 0.095 0.000 2.547 168 S HA 0.667 5.137 4.470 0.000 0.000 0.270 168 S C -2.973 171.669 174.600 0.069 0.000 1.150 168 S CA -0.872 57.365 58.200 0.061 0.000 0.850 168 S CB 1.595 64.829 63.200 0.057 0.000 1.118 168 S HN 0.068 nan 8.310 nan 0.000 0.461 169 P HA 0.372 nan 4.420 nan 0.000 0.275 169 P C -2.103 175.155 177.300 -0.069 0.000 1.270 169 P CA -1.166 61.930 63.100 -0.007 0.000 0.791 169 P CB -0.661 31.039 31.700 0.001 0.000 1.089 170 P HA -0.179 nan 4.420 nan 0.000 0.217 170 P C 1.190 178.399 177.300 -0.151 0.000 1.148 170 P CA 1.571 64.618 63.100 -0.088 0.000 0.828 170 P CB -0.068 31.587 31.700 -0.075 0.000 0.783 171 E N -0.398 119.623 120.200 -0.299 0.000 2.204 171 E HA -0.104 4.246 4.350 0.000 0.000 0.195 171 E C 2.078 178.480 176.600 -0.329 0.000 0.990 171 E CA 1.242 57.368 56.400 -0.457 0.000 0.821 171 E CB -1.018 28.038 29.700 -1.072 0.000 0.750 171 E HN 0.184 nan 8.360 nan 0.000 0.477 172 A N 0.347 123.036 122.820 -0.220 0.000 2.125 172 A HA -0.119 4.201 4.320 0.000 0.000 0.219 172 A C 1.977 179.571 177.584 0.018 0.000 1.156 172 A CA 0.851 52.866 52.037 -0.038 0.000 0.671 172 A CB -0.474 18.547 19.000 0.034 0.000 0.794 172 A HN 0.202 nan 8.150 nan 0.000 0.459 173 L N -1.176 120.045 121.223 -0.003 0.000 2.095 173 L HA -0.069 4.271 4.340 0.000 0.000 0.204 173 L C 2.501 179.394 176.870 0.038 0.000 1.080 173 L CA 0.977 55.836 54.840 0.032 0.000 0.759 173 L CB -0.336 41.733 42.059 0.016 0.000 0.914 173 L HN 0.260 nan 8.230 nan 0.000 0.439 174 E N -0.149 120.056 120.200 0.008 0.000 2.230 174 E HA -0.057 4.293 4.350 0.000 0.000 0.192 174 E C 0.265 176.892 176.600 0.045 0.000 0.987 174 E CA 0.493 56.908 56.400 0.024 0.000 0.841 174 E CB 0.040 29.741 29.700 0.000 0.000 0.783 174 E HN 0.217 nan 8.360 nan 0.000 0.481 175 N N -0.027 118.696 118.700 0.038 0.000 2.690 175 N HA 0.153 4.893 4.740 0.000 0.000 0.255 175 N C -2.427 173.129 175.510 0.076 0.000 1.195 175 N CA -1.858 51.235 53.050 0.071 0.000 0.790 175 N CB 1.362 39.905 38.487 0.094 0.000 1.216 175 N HN -0.292 nan 8.380 nan 0.000 0.528 176 P HA -0.063 nan 4.420 nan 0.000 0.220 176 P C 0.426 177.683 177.300 -0.071 0.000 1.144 176 P CA 1.014 64.139 63.100 0.043 0.000 0.800 176 P CB 0.200 31.962 31.700 0.103 0.000 0.772 177 c N -3.064 115.513 118.600 -0.038 0.000 2.578 177 c HA 0.117 4.687 4.570 0.000 0.000 0.285 177 c C 2.212 176.275 174.090 -0.045 0.000 1.297 177 c CA -0.636 55.630 56.329 -0.105 0.000 1.690 177 c CB -2.531 39.948 42.510 -0.052 0.000 1.773 177 c HN 0.253 nan 8.230 nan 0.000 0.594 178 Y N 3.658 123.891 120.300 -0.111 0.000 2.128 178 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 178 Y C 2.171 178.017 175.900 -0.090 0.000 1.154 178 Y CA 2.403 60.456 58.100 -0.078 0.000 1.149 178 Y CB -0.271 38.154 38.460 -0.060 0.000 0.976 178 Y HN 0.472 nan 8.280 nan 0.000 0.505 179 D N -0.419 119.864 120.400 -0.196 0.000 2.378 179 D HA -0.142 4.498 4.640 0.000 0.000 0.227 179 D C 1.158 177.316 176.300 -0.236 0.000 1.012 179 D CA 0.862 54.696 54.000 -0.277 0.000 0.905 179 D CB -0.614 40.097 40.800 -0.149 0.000 0.895 179 D HN 0.520 nan 8.370 nan 0.000 0.532 180 M N -0.113 119.361 119.600 -0.210 0.000 2.419 180 M HA 0.158 4.638 4.480 0.000 0.000 0.252 180 M C -0.053 176.168 176.300 -0.132 0.000 1.143 180 M CA -0.203 55.007 55.300 -0.151 0.000 0.985 180 M CB 0.163 32.683 32.600 -0.133 0.000 1.489 180 M HN -0.203 nan 8.290 nan 0.000 0.484 181 K N 1.316 121.598 120.400 -0.197 0.000 3.035 181 K HA -0.174 4.146 4.320 0.000 0.000 0.262 181 K C 0.034 176.587 176.600 -0.079 0.000 1.024 181 K CA 1.115 57.303 56.287 -0.165 0.000 0.748 181 K CB -2.367 30.054 32.500 -0.132 0.000 1.247 181 K HN 0.635 nan 8.250 nan 0.000 0.482 182 T N -4.000 110.522 114.554 -0.053 0.000 2.804 182 T HA 0.554 4.904 4.350 0.000 0.000 0.290 182 T C -0.320 174.398 174.700 0.029 0.000 1.099 182 T CA -0.759 61.341 62.100 0.001 0.000 1.011 182 T CB 2.550 71.433 68.868 0.024 0.000 1.291 182 T HN -0.030 nan 8.240 nan 0.000 0.523 183 T N 1.079 115.664 114.554 0.052 0.000 2.824 183 T HA 0.703 5.053 4.350 0.000 0.000 0.282 183 T C -0.082 174.669 174.700 0.084 0.000 0.993 183 T CA -0.647 61.495 62.100 0.069 0.000 0.967 183 T CB 0.249 69.156 68.868 0.064 0.000 0.960 183 T HN 1.185 nan 8.240 nan 0.000 0.441 184 c N 2.106 120.762 118.600 0.092 0.000 3.213 184 c HA 0.821 5.391 4.570 0.000 0.000 0.319 184 c C -0.175 173.985 174.090 0.117 0.000 1.386 184 c CA -1.444 54.954 56.329 0.115 0.000 1.494 184 c CB -0.205 42.396 42.510 0.151 0.000 1.905 184 c HN 0.864 nan 8.230 nan 0.000 0.456 185 L N 1.780 123.088 121.223 0.142 0.000 2.464 185 L HA 0.368 4.708 4.340 0.000 0.000 0.264 185 L C -1.955 175.026 176.870 0.186 0.000 1.199 185 L CA -1.104 53.833 54.840 0.162 0.000 0.818 185 L CB 0.217 42.400 42.059 0.207 0.000 1.102 185 L HN 0.483 nan 8.230 nan 0.000 0.473 186 P HA -0.007 nan 4.420 nan 0.000 0.268 186 P C -0.432 177.050 177.300 0.304 0.000 1.208 186 P CA -0.144 63.076 63.100 0.200 0.000 0.777 186 P CB 0.473 32.272 31.700 0.165 0.000 0.875 187 M N 3.744 123.479 119.600 0.226 0.000 2.245 187 M HA 0.415 4.895 4.480 0.000 0.000 0.330 187 M C -0.908 175.577 176.300 0.310 0.000 1.098 187 M CA 0.454 55.852 55.300 0.164 0.000 1.172 187 M CB -0.155 32.515 32.600 0.117 0.000 1.467 187 M HN 0.323 nan 8.290 nan 0.000 0.454 188 F N 1.208 121.272 119.950 0.189 0.000 2.654 188 F HA 0.696 5.223 4.527 0.000 0.000 0.308 188 F C 0.143 176.107 175.800 0.272 0.000 1.108 188 F CA -0.673 57.470 58.000 0.238 0.000 0.957 188 F CB 0.381 39.546 39.000 0.276 0.000 1.309 188 F HN 0.571 nan 8.300 nan 0.000 0.446 189 G N 0.450 109.533 108.800 0.471 0.000 2.605 189 G HA2 0.094 4.054 3.960 0.000 0.000 0.215 189 G HA3 0.094 4.054 3.960 0.000 0.000 0.215 189 G C -1.115 174.161 174.900 0.626 0.000 1.279 189 G CA 1.195 46.568 45.100 0.455 0.000 0.831 189 G HN 0.830 nan 8.290 nan 0.000 0.560 190 Y N 0.165 120.787 120.300 0.538 0.000 2.457 190 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 190 Y C -0.871 175.217 175.900 0.314 0.000 0.994 190 Y CA -1.707 56.681 58.100 0.480 0.000 1.031 190 Y CB 1.842 40.514 38.460 0.353 0.000 1.246 190 Y HN 0.108 nan 8.280 nan 0.000 0.449 191 K N 4.839 125.014 120.400 -0.375 0.000 2.545 191 K HA 0.231 4.551 4.320 0.000 0.000 0.252 191 K C -1.766 174.401 176.600 -0.721 0.000 0.948 191 K CA -0.835 55.014 56.287 -0.730 0.000 0.827 191 K CB 0.605 32.630 32.500 -0.793 0.000 1.128 191 K HN 0.912 nan 8.250 nan 0.000 0.429 192 H N 3.208 121.795 119.070 -0.805 0.000 2.690 192 H HA 0.172 4.728 4.556 0.000 0.000 0.314 192 H C 0.105 175.234 175.328 -0.332 0.000 1.069 192 H CA 0.051 55.872 56.048 -0.380 0.000 1.436 192 H CB 0.876 30.520 29.762 -0.195 0.000 1.462 192 H HN 0.350 nan 8.280 nan 0.000 0.511 193 V N 4.542 123.964 119.914 -0.821 0.000 3.013 193 V HA 0.151 4.271 4.120 0.000 0.000 0.238 193 V C -0.199 175.351 176.094 -0.907 0.000 1.161 193 V CA 0.092 61.875 62.300 -0.862 0.000 1.170 193 V CB 0.119 31.326 31.823 -1.027 0.000 0.917 193 V HN 0.528 nan 8.190 nan 0.000 0.478 194 L N 0.591 121.218 121.223 -0.994 0.000 2.491 194 L HA 0.534 4.874 4.340 0.000 0.000 0.267 194 L C -0.111 176.668 176.870 -0.152 0.000 0.971 194 L CA 0.190 54.733 54.840 -0.496 0.000 0.857 194 L CB 1.777 43.652 42.059 -0.307 0.000 1.226 194 L HN 0.083 nan 8.230 nan 0.000 0.408 195 T N 4.453 119.003 114.554 -0.006 0.000 2.932 195 T HA 0.257 4.607 4.350 0.000 0.000 0.312 195 T C 0.543 175.318 174.700 0.126 0.000 1.071 195 T CA -0.289 61.940 62.100 0.215 0.000 1.128 195 T CB 0.286 69.250 68.868 0.160 0.000 0.984 195 T HN 0.425 nan 8.240 nan 0.000 0.549 196 L N 2.900 124.167 121.223 0.074 0.000 2.780 196 L HA 0.073 4.413 4.340 0.000 0.000 0.275 196 L C 1.048 177.929 176.870 0.019 0.000 1.153 196 L CA 0.344 55.193 54.840 0.015 0.000 0.993 196 L CB -0.432 41.566 42.059 -0.102 0.000 1.319 196 L HN 0.688 nan 8.230 nan 0.000 0.479 197 T N 0.303 114.875 114.554 0.031 0.000 2.916 197 T HA 0.274 4.624 4.350 0.000 0.000 0.292 197 T C 0.427 175.128 174.700 0.001 0.000 1.064 197 T CA -0.681 61.435 62.100 0.028 0.000 1.011 197 T CB 1.491 70.393 68.868 0.057 0.000 1.152 197 T HN 0.692 nan 8.240 nan 0.000 0.510 198 D N 1.176 121.578 120.400 0.005 0.000 2.349 198 D HA 0.026 4.666 4.640 0.000 0.000 0.214 198 D C 0.271 176.571 176.300 -0.001 0.000 1.063 198 D CA 0.050 54.045 54.000 -0.009 0.000 0.847 198 D CB 0.056 40.854 40.800 -0.003 0.000 0.933 198 D HN 0.543 nan 8.370 nan 0.000 0.513 199 Q N 1.090 120.904 119.800 0.023 0.000 2.664 199 Q HA 0.179 4.519 4.340 0.000 0.000 0.223 199 Q C 1.015 177.055 176.000 0.067 0.000 1.298 199 Q CA -0.323 55.503 55.803 0.039 0.000 0.965 199 Q CB 1.502 30.269 28.738 0.049 0.000 1.510 199 Q HN 0.025 nan 8.270 nan 0.000 0.567 200 V N 1.356 121.292 119.914 0.036 0.000 2.358 200 V HA -0.262 3.858 4.120 0.000 0.000 0.246 200 V C 1.937 178.096 176.094 0.108 0.000 1.047 200 V CA 2.209 64.539 62.300 0.049 0.000 1.035 200 V CB -0.309 31.506 31.823 -0.012 0.000 0.658 200 V HN 0.720 nan 8.190 nan 0.000 0.452 201 T N -0.355 114.237 114.554 0.063 0.000 2.720 201 T HA -0.254 4.096 4.350 0.000 0.000 0.268 201 T C 2.031 176.769 174.700 0.063 0.000 1.037 201 T CA 1.817 63.947 62.100 0.050 0.000 1.144 201 T CB -0.271 68.613 68.868 0.026 0.000 0.864 201 T HN 0.389 nan 8.240 nan 0.000 0.444 202 R N -0.083 120.464 120.500 0.078 0.000 2.073 202 R HA -0.086 4.254 4.340 0.000 0.000 0.234 202 R C 2.284 178.650 176.300 0.111 0.000 1.134 202 R CA 1.462 57.608 56.100 0.076 0.000 0.952 202 R CB -0.542 29.803 30.300 0.076 0.000 0.850 202 R HN 0.431 nan 8.270 nan 0.000 0.433 203 F N 2.293 122.258 119.950 0.026 0.000 2.065 203 F HA -0.302 4.225 4.527 0.000 0.000 0.298 203 F C 1.866 177.650 175.800 -0.027 0.000 1.112 203 F CA 2.021 60.052 58.000 0.052 0.000 1.212 203 F CB -0.431 38.590 39.000 0.035 0.000 0.975 203 F HN 0.103 nan 8.300 nan 0.000 0.476 204 N N 0.758 119.500 118.700 0.070 0.000 2.104 204 N HA -0.195 4.545 4.740 0.000 0.000 0.190 204 N C 1.765 177.163 175.510 -0.186 0.000 1.024 204 N CA 1.864 54.855 53.050 -0.098 0.000 0.853 204 N CB -0.567 37.926 38.487 0.011 0.000 1.008 204 N HN 0.557 nan 8.380 nan 0.000 0.424 205 E N 0.654 120.793 120.200 -0.101 0.000 2.077 205 E HA -0.123 4.227 4.350 0.000 0.000 0.193 205 E C 1.650 178.180 176.600 -0.116 0.000 0.989 205 E CA 0.725 57.072 56.400 -0.087 0.000 0.800 205 E CB 0.056 29.734 29.700 -0.036 0.000 0.746 205 E HN 0.320 nan 8.360 nan 0.000 0.452 206 E N 0.469 120.600 120.200 -0.114 0.000 2.110 206 E HA -0.136 4.215 4.350 0.000 0.000 0.193 206 E C 2.332 178.801 176.600 -0.219 0.000 0.988 206 E CA 0.643 57.008 56.400 -0.058 0.000 0.804 206 E CB -0.219 29.556 29.700 0.125 0.000 0.745 206 E HN 0.126 nan 8.360 nan 0.000 0.458 207 V N 1.560 121.126 119.914 -0.580 0.000 2.332 207 V HA -0.251 3.869 4.120 0.000 0.000 0.248 207 V C 2.171 178.019 176.094 -0.409 0.000 1.055 207 V CA 1.828 63.647 62.300 -0.803 0.000 1.038 207 V CB -0.370 30.874 31.823 -0.965 0.000 0.651 207 V HN 0.210 nan 8.190 nan 0.000 0.450 208 K N -0.289 119.939 120.400 -0.286 0.000 2.365 208 K HA -0.077 4.243 4.320 0.000 0.000 0.199 208 K C 2.052 178.583 176.600 -0.115 0.000 1.045 208 K CA 0.737 56.915 56.287 -0.182 0.000 0.962 208 K CB -0.097 32.319 32.500 -0.140 0.000 0.759 208 K HN 0.422 nan 8.250 nan 0.000 0.469 209 K N 0.545 120.883 120.400 -0.103 0.000 2.366 209 K HA -0.013 4.307 4.320 0.000 0.000 0.198 209 K C 0.284 176.862 176.600 -0.037 0.000 1.044 209 K CA 0.458 56.714 56.287 -0.052 0.000 0.973 209 K CB 0.224 32.705 32.500 -0.032 0.000 0.767 209 K HN 0.073 nan 8.250 nan 0.000 0.475 210 Q N 1.337 121.100 119.800 -0.060 0.000 2.337 210 Q HA 0.042 4.382 4.340 0.000 0.000 0.270 210 Q C 0.102 176.095 176.000 -0.012 0.000 1.002 210 Q CA 0.310 56.098 55.803 -0.025 0.000 0.888 210 Q CB 1.320 30.026 28.738 -0.053 0.000 1.222 210 Q HN 0.169 nan 8.270 nan 0.000 0.400 211 S N -0.434 115.282 115.700 0.027 0.000 2.671 211 S HA 0.729 5.199 4.470 0.000 0.000 0.299 211 S C 0.034 174.677 174.600 0.072 0.000 1.116 211 S CA -0.911 57.313 58.200 0.039 0.000 0.912 211 S CB 1.293 64.523 63.200 0.049 0.000 1.130 211 S HN 0.431 nan 8.310 nan 0.000 0.501 212 V N -0.631 119.322 119.914 0.065 0.000 2.953 212 V HA 0.770 4.890 4.120 0.000 0.000 0.304 212 V C 0.501 176.684 176.094 0.148 0.000 1.073 212 V CA -0.266 62.082 62.300 0.080 0.000 1.064 212 V CB 0.991 32.835 31.823 0.036 0.000 1.047 212 V HN 1.028 nan 8.190 nan 0.000 0.478 213 S N 1.530 117.317 115.700 0.145 0.000 2.702 213 S HA 0.744 5.214 4.470 0.000 0.000 0.272 213 S C -0.236 174.476 174.600 0.187 0.000 1.068 213 S CA -0.842 57.454 58.200 0.160 0.000 0.964 213 S CB 1.245 64.515 63.200 0.117 0.000 1.307 213 S HN 1.093 nan 8.310 nan 0.000 0.567 214 R N 0.369 120.953 120.500 0.140 0.000 2.604 214 R HA 0.385 4.725 4.340 0.000 0.000 0.261 214 R C -1.673 174.738 176.300 0.186 0.000 1.080 214 R CA -0.363 55.835 56.100 0.164 0.000 0.917 214 R CB 0.932 31.247 30.300 0.024 0.000 1.252 214 R HN 0.988 nan 8.270 nan 0.000 0.456 215 N N 0.492 119.315 118.700 0.206 0.000 3.157 215 N HA 0.348 5.088 4.740 0.000 0.000 0.291 215 N C -0.101 175.491 175.510 0.136 0.000 1.515 215 N CA -1.045 52.102 53.050 0.162 0.000 0.807 215 N CB 1.646 40.191 38.487 0.098 0.000 1.672 215 N HN 0.480 nan 8.380 nan 0.000 0.592 216 R N -0.719 119.708 120.500 -0.123 0.000 2.087 216 R HA 0.027 4.367 4.340 0.000 0.000 0.216 216 R C -0.550 175.776 176.300 0.043 0.000 1.114 216 R CA 0.930 56.930 56.100 -0.167 0.000 1.002 216 R CB -0.260 29.760 30.300 -0.467 0.000 0.903 216 R HN 0.830 nan 8.270 nan 0.000 0.445 217 D N -0.716 119.741 120.400 0.095 0.000 2.193 217 D HA 0.152 4.792 4.640 0.000 0.000 0.249 217 D C 0.438 176.778 176.300 0.067 0.000 1.034 217 D CA 0.000 54.070 54.000 0.116 0.000 0.902 217 D CB 1.739 42.671 40.800 0.219 0.000 1.182 217 D HN 0.127 nan 8.370 nan 0.000 0.436 218 A N 2.311 125.150 122.820 0.032 0.000 1.883 218 A HA 0.028 4.348 4.320 0.000 0.000 0.217 218 A C -1.402 176.137 177.584 -0.076 0.000 1.186 218 A CA 0.768 52.806 52.037 0.001 0.000 0.624 218 A CB -1.698 17.304 19.000 0.003 0.000 0.822 218 A HN 0.582 nan 8.150 nan 0.000 0.444 219 P HA 0.247 nan 4.420 nan 0.000 0.271 219 P C -0.232 176.746 177.300 -0.536 0.000 1.220 219 P CA 0.215 63.034 63.100 -0.469 0.000 0.768 219 P CB 0.758 31.975 31.700 -0.805 0.000 0.848 220 E N 1.512 121.543 120.200 -0.282 0.000 2.285 220 E HA 0.432 4.782 4.350 0.000 0.000 0.254 220 E C 0.935 177.546 176.600 0.018 0.000 1.011 220 E CA -0.885 55.509 56.400 -0.010 0.000 0.873 220 E CB 0.720 30.562 29.700 0.237 0.000 1.229 220 E HN 0.414 nan 8.360 nan 0.000 0.422 221 G N -0.257 108.685 108.800 0.236 0.000 3.814 221 G HA2 0.220 4.181 3.960 0.000 0.000 0.293 221 G HA3 0.220 4.181 3.960 0.000 0.000 0.293 221 G C 0.903 175.843 174.900 0.067 0.000 1.243 221 G CA 0.166 45.440 45.100 0.290 0.000 1.053 221 G HN 0.451 nan 8.290 nan 0.000 0.562 222 G N 0.472 109.106 108.800 -0.277 0.000 2.471 222 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 222 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 222 G C 1.316 176.153 174.900 -0.104 0.000 1.125 222 G CA 0.381 44.941 45.100 -0.900 0.000 0.775 222 G HN 0.354 nan 8.290 nan 0.000 0.548 223 F N 1.634 121.455 119.950 -0.215 0.000 2.234 223 F HA 0.049 4.576 4.527 0.000 0.000 0.299 223 F C 2.238 177.953 175.800 -0.142 0.000 1.087 223 F CA 0.231 58.115 58.000 -0.194 0.000 1.340 223 F CB -0.469 38.448 39.000 -0.138 0.000 1.031 223 F HN 0.095 nan 8.300 nan 0.000 0.500 224 D N 0.173 120.658 120.400 0.141 0.000 2.116 224 D HA -0.183 4.457 4.640 0.000 0.000 0.193 224 D C 2.396 178.513 176.300 -0.305 0.000 0.998 224 D CA 1.596 55.564 54.000 -0.054 0.000 0.836 224 D CB -0.555 40.314 40.800 0.116 0.000 0.951 224 D HN 0.197 nan 8.370 nan 0.000 0.449 225 A N 0.737 123.394 122.820 -0.272 0.000 1.883 225 A HA -0.165 4.155 4.320 0.000 0.000 0.217 225 A C 2.439 179.754 177.584 -0.450 0.000 1.186 225 A CA 1.080 52.766 52.037 -0.586 0.000 0.624 225 A CB -0.798 18.046 19.000 -0.261 0.000 0.822 225 A HN 0.227 nan 8.150 nan 0.000 0.444 226 I N -1.400 119.037 120.570 -0.222 0.000 2.208 226 I HA -0.294 3.876 4.170 0.000 0.000 0.245 226 I C 2.663 178.638 176.117 -0.237 0.000 1.097 226 I CA 1.966 63.151 61.300 -0.191 0.000 1.363 226 I CB -0.259 37.559 38.000 -0.303 0.000 1.051 226 I HN 0.435 nan 8.210 nan 0.000 0.413 227 M N 0.393 119.835 119.600 -0.263 0.000 2.099 227 M HA -0.193 4.287 4.480 0.000 0.000 0.262 227 M C 2.213 178.368 176.300 -0.242 0.000 1.067 227 M CA 1.842 57.001 55.300 -0.235 0.000 1.124 227 M CB -0.431 32.049 32.600 -0.200 0.000 1.353 227 M HN 0.065 nan 8.290 nan 0.000 0.410 228 Q N -0.269 119.329 119.800 -0.337 0.000 2.172 228 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 228 Q C 2.161 178.043 176.000 -0.197 0.000 0.964 228 Q CA 1.644 57.282 55.803 -0.274 0.000 0.855 228 Q CB -0.825 27.725 28.738 -0.314 0.000 0.918 228 Q HN 0.670 nan 8.270 nan 0.000 0.444 229 A N 0.271 122.929 122.820 -0.269 0.000 2.067 229 A HA -0.092 4.228 4.320 0.000 0.000 0.219 229 A C 2.128 179.729 177.584 0.027 0.000 1.158 229 A CA 1.588 53.531 52.037 -0.158 0.000 0.661 229 A CB -0.322 18.639 19.000 -0.066 0.000 0.801 229 A HN 0.317 nan 8.150 nan 0.000 0.452 230 T N -0.683 113.829 114.554 -0.070 0.000 2.901 230 T HA -0.028 4.322 4.350 0.000 0.000 0.252 230 T C 1.952 176.581 174.700 -0.119 0.000 1.035 230 T CA 1.664 63.684 62.100 -0.134 0.000 1.142 230 T CB -0.374 68.373 68.868 -0.201 0.000 0.869 230 T HN 0.568 nan 8.240 nan 0.000 0.442 231 V N -0.821 119.027 119.914 -0.110 0.000 3.052 231 V HA 0.184 4.304 4.120 0.000 0.000 0.254 231 V C 1.220 177.272 176.094 -0.069 0.000 1.100 231 V CA -0.010 62.229 62.300 -0.102 0.000 1.112 231 V CB -1.134 30.619 31.823 -0.116 0.000 0.738 231 V HN 0.368 nan 8.190 nan 0.000 0.469 232 c N 2.896 121.464 118.600 -0.054 0.000 2.518 232 c HA 0.286 4.856 4.570 0.000 0.000 0.456 232 c C 1.584 175.653 174.090 -0.035 0.000 1.016 232 c CA -0.419 55.877 56.329 -0.055 0.000 1.210 232 c CB -1.946 40.523 42.510 -0.069 0.000 1.542 232 c HN 0.550 nan 8.230 nan 0.000 0.545 233 D N 1.402 121.801 120.400 -0.001 0.000 2.087 233 D HA -0.135 4.505 4.640 0.000 0.000 0.192 233 D C 1.922 178.215 176.300 -0.013 0.000 0.993 233 D CA 1.519 55.549 54.000 0.051 0.000 0.828 233 D CB -0.016 40.798 40.800 0.024 0.000 0.968 233 D HN 0.658 nan 8.370 nan 0.000 0.448 234 E N 0.394 120.573 120.200 -0.035 0.000 2.058 234 E HA -0.165 4.186 4.350 0.000 0.000 0.194 234 E C 2.076 178.620 176.600 -0.093 0.000 0.997 234 E CA 0.822 57.195 56.400 -0.046 0.000 0.801 234 E CB 0.089 29.772 29.700 -0.029 0.000 0.746 234 E HN 0.117 nan 8.360 nan 0.000 0.450 235 K N 0.568 120.887 120.400 -0.136 0.000 2.032 235 K HA -0.132 4.188 4.320 0.000 0.000 0.209 235 K C 2.101 178.454 176.600 -0.412 0.000 1.048 235 K CA 0.993 57.141 56.287 -0.232 0.000 0.927 235 K CB -0.291 32.046 32.500 -0.271 0.000 0.712 235 K HN 0.183 nan 8.250 nan 0.000 0.441 236 I N -0.398 119.877 120.570 -0.492 0.000 2.406 236 I HA -0.032 4.138 4.170 0.000 0.000 0.249 236 I C 1.217 177.026 176.117 -0.514 0.000 1.122 236 I CA 1.215 62.118 61.300 -0.661 0.000 1.431 236 I CB -1.288 36.127 38.000 -0.975 0.000 1.087 236 I HN 0.398 nan 8.210 nan 0.000 0.424 237 G N 0.818 109.394 108.800 -0.373 0.000 2.204 237 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 237 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 237 G C -0.414 174.381 174.900 -0.175 0.000 1.062 237 G CA -0.425 44.556 45.100 -0.198 0.000 0.798 237 G HN 0.296 nan 8.290 nan 0.000 0.496 238 W N 0.415 121.652 121.300 -0.106 0.000 2.264 238 W HA 0.531 5.191 4.660 0.000 0.000 0.331 238 W C 1.288 177.793 176.519 -0.024 0.000 1.364 238 W CA -0.574 56.692 57.345 -0.131 0.000 1.253 238 W CB 0.449 29.644 29.460 -0.441 0.000 1.215 238 W HN 0.218 nan 8.180 nan 0.000 0.561 239 R N 2.405 123.109 120.500 0.339 0.000 2.531 239 R HA 0.098 4.438 4.340 0.000 0.000 0.273 239 R C 0.978 177.476 176.300 0.330 0.000 1.070 239 R CA -0.706 55.548 56.100 0.256 0.000 1.112 239 R CB 0.558 30.972 30.300 0.191 0.000 1.049 239 R HN 0.484 nan 8.270 nan 0.000 0.508 240 N N 1.037 119.848 118.700 0.185 0.000 2.051 240 N HA -0.114 4.626 4.740 0.000 0.000 0.192 240 N C -0.215 175.355 175.510 0.101 0.000 1.049 240 N CA 1.294 54.432 53.050 0.146 0.000 0.845 240 N CB 0.112 38.647 38.487 0.079 0.000 1.031 240 N HN 0.497 nan 8.380 nan 0.000 0.425 241 D N 0.835 121.268 120.400 0.055 0.000 2.713 241 D HA 0.430 5.070 4.640 0.000 0.000 0.229 241 D C -0.699 175.589 176.300 -0.020 0.000 1.136 241 D CA 0.192 54.192 54.000 -0.000 0.000 1.010 241 D CB -0.095 40.706 40.800 0.002 0.000 1.084 241 D HN 0.228 nan 8.370 nan 0.000 0.495 242 A N 0.273 123.041 122.820 -0.087 0.000 2.577 242 A HA 0.417 4.737 4.320 0.000 0.000 0.297 242 A C -0.350 176.983 177.584 -0.418 0.000 1.060 242 A CA -0.680 51.288 52.037 -0.114 0.000 0.697 242 A CB 1.657 20.698 19.000 0.069 0.000 1.281 242 A HN 0.070 nan 8.150 nan 0.000 0.402 243 S N 0.467 116.018 115.700 -0.249 0.000 2.505 243 S HA 0.399 4.869 4.470 0.000 0.000 0.276 243 S C -0.432 174.080 174.600 -0.146 0.000 1.274 243 S CA 0.054 58.094 58.200 -0.266 0.000 1.053 243 S CB -0.271 62.865 63.200 -0.107 0.000 0.919 243 S HN 0.613 nan 8.310 nan 0.000 0.490 244 H N 3.941 123.023 119.070 0.020 0.000 2.541 244 H HA 0.485 5.041 4.556 0.000 0.000 0.316 244 H C -0.605 174.727 175.328 0.007 0.000 1.043 244 H CA -0.690 55.371 56.048 0.022 0.000 1.232 244 H CB 0.808 30.360 29.762 -0.350 0.000 1.406 244 H HN 0.356 nan 8.280 nan 0.000 0.469 245 L N 4.113 125.532 121.223 0.326 0.000 2.356 245 L HA 0.307 4.647 4.340 0.000 0.000 0.277 245 L C -1.036 176.063 176.870 0.382 0.000 0.996 245 L CA -0.955 54.029 54.840 0.240 0.000 0.822 245 L CB 1.869 44.048 42.059 0.200 0.000 1.256 245 L HN 0.375 nan 8.230 nan 0.000 0.413 246 L N 4.969 126.348 121.223 0.261 0.000 2.295 246 L HA 0.481 4.821 4.340 0.000 0.000 0.281 246 L C -0.626 176.400 176.870 0.261 0.000 1.018 246 L CA -0.263 54.788 54.840 0.352 0.000 0.841 246 L CB 1.523 43.722 42.059 0.234 0.000 1.218 246 L HN 0.256 nan 8.230 nan 0.000 0.424 247 V N 5.886 126.006 119.914 0.344 0.000 2.383 247 V HA 0.331 4.451 4.120 0.000 0.000 0.275 247 V C -0.391 175.910 176.094 0.345 0.000 1.036 247 V CA -0.351 62.147 62.300 0.330 0.000 0.889 247 V CB 0.958 33.023 31.823 0.404 0.000 0.985 247 V HN 0.610 nan 8.190 nan 0.000 0.459 248 F N 5.143 125.177 119.950 0.140 0.000 2.449 248 F HA 0.666 5.193 4.527 0.000 0.000 0.342 248 F C 0.432 176.320 175.800 0.146 0.000 1.127 248 F CA -0.277 57.815 58.000 0.153 0.000 0.975 248 F CB 1.667 40.780 39.000 0.188 0.000 1.146 248 F HN 0.580 nan 8.300 nan 0.000 0.444 249 T N 2.235 116.501 114.554 -0.480 0.000 2.888 249 T HA 0.776 5.126 4.350 0.000 0.000 0.284 249 T C -0.424 173.979 174.700 -0.495 0.000 1.017 249 T CA -0.548 61.338 62.100 -0.358 0.000 1.022 249 T CB 1.798 70.487 68.868 -0.299 0.000 1.013 249 T HN 0.841 nan 8.240 nan 0.000 0.465 250 T N 0.462 114.872 114.554 -0.240 0.000 2.843 250 T HA 0.332 4.682 4.350 0.000 0.000 0.337 250 T C -1.294 173.383 174.700 -0.038 0.000 1.754 250 T CA -0.217 61.813 62.100 -0.117 0.000 1.052 250 T CB 1.357 70.250 68.868 0.041 0.000 1.588 250 T HN 0.834 nan 8.240 nan 0.000 0.493 251 D N 0.596 121.000 120.400 0.005 0.000 2.469 251 D HA 0.547 5.187 4.640 0.000 0.000 0.215 251 D C 0.406 176.753 176.300 0.078 0.000 1.154 251 D CA 0.121 54.141 54.000 0.033 0.000 0.832 251 D CB 0.524 41.328 40.800 0.007 0.000 1.008 251 D HN 0.682 nan 8.370 nan 0.000 0.506 252 A N 0.028 122.920 122.820 0.120 0.000 2.504 252 A HA 0.590 4.910 4.320 0.000 0.000 0.285 252 A C -0.361 177.327 177.584 0.174 0.000 1.261 252 A CA -0.890 51.214 52.037 0.111 0.000 0.741 252 A CB 1.280 20.312 19.000 0.053 0.000 1.327 252 A HN -0.047 nan 8.150 nan 0.000 0.441 253 K N -0.411 120.017 120.400 0.046 0.000 2.188 253 K HA 0.411 4.731 4.320 0.000 0.000 0.246 253 K C -0.165 176.373 176.600 -0.104 0.000 1.026 253 K CA 0.392 56.650 56.287 -0.048 0.000 0.871 253 K CB 0.275 32.696 32.500 -0.132 0.000 1.042 253 K HN 0.605 nan 8.250 nan 0.000 0.509 254 T N 0.201 114.582 114.554 -0.289 0.000 2.893 254 T HA 0.170 4.520 4.350 0.000 0.000 0.291 254 T C -0.917 173.368 174.700 -0.691 0.000 1.028 254 T CA -0.845 60.943 62.100 -0.519 0.000 0.995 254 T CB 0.614 68.988 68.868 -0.824 0.000 1.051 254 T HN 0.378 nan 8.240 nan 0.000 0.470 255 H N 3.570 122.226 119.070 -0.689 0.000 2.707 255 H HA 0.436 4.992 4.556 0.000 0.000 0.359 255 H C 0.520 175.366 175.328 -0.804 0.000 1.113 255 H CA 0.148 55.672 56.048 -0.873 0.000 1.422 255 H CB 0.516 29.283 29.762 -1.659 0.000 1.443 255 H HN 0.643 nan 8.280 nan 0.000 0.591 256 I N -1.210 119.160 120.570 -0.333 0.000 3.108 256 I HA 0.664 4.834 4.170 0.000 0.000 0.312 256 I C 0.014 176.173 176.117 0.069 0.000 1.095 256 I CA -1.612 59.628 61.300 -0.100 0.000 1.000 256 I CB 1.672 39.624 38.000 -0.080 0.000 1.229 256 I HN 0.473 nan 8.210 nan 0.000 0.454 257 A N 3.147 126.054 122.820 0.145 0.000 2.565 257 A HA 0.344 4.664 4.320 0.000 0.000 0.237 257 A C 0.869 178.529 177.584 0.127 0.000 1.053 257 A CA 0.443 52.578 52.037 0.164 0.000 0.755 257 A CB -0.424 18.648 19.000 0.120 0.000 0.980 257 A HN 1.106 nan 8.150 nan 0.000 0.506 258 L N -0.078 121.229 121.223 0.139 0.000 4.800 258 L HA -0.269 4.071 4.340 0.000 0.000 0.400 258 L C 0.855 177.797 176.870 0.120 0.000 0.857 258 L CA 0.955 55.859 54.840 0.107 0.000 1.908 258 L CB -1.636 40.468 42.059 0.074 0.000 1.598 258 L HN 0.719 nan 8.230 nan 0.000 0.593 259 D N 0.711 121.204 120.400 0.156 0.000 2.178 259 D HA -0.033 4.607 4.640 0.000 0.000 0.202 259 D C 1.992 178.422 176.300 0.217 0.000 0.974 259 D CA 1.515 55.605 54.000 0.149 0.000 0.841 259 D CB -0.158 40.671 40.800 0.049 0.000 0.953 259 D HN 0.539 nan 8.370 nan 0.000 0.478 260 G N 0.339 109.313 108.800 0.290 0.000 2.498 260 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 260 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 260 G C 1.592 176.558 174.900 0.111 0.000 1.119 260 G CA 0.268 45.499 45.100 0.217 0.000 0.766 260 G HN 0.225 nan 8.290 nan 0.000 0.552 261 R N -0.617 119.935 120.500 0.086 0.000 2.193 261 R HA 0.033 4.373 4.340 0.000 0.000 0.229 261 R C 1.894 178.202 176.300 0.013 0.000 1.110 261 R CA 0.571 56.695 56.100 0.040 0.000 0.988 261 R CB -0.187 30.136 30.300 0.039 0.000 0.871 261 R HN 0.337 nan 8.270 nan 0.000 0.458 262 L N -0.308 120.928 121.223 0.021 0.000 2.465 262 L HA 0.019 4.359 4.340 0.000 0.000 0.224 262 L C 1.683 178.455 176.870 -0.162 0.000 1.145 262 L CA 1.193 56.004 54.840 -0.049 0.000 0.834 262 L CB 0.066 42.110 42.059 -0.026 0.000 0.944 262 L HN 0.154 nan 8.230 nan 0.000 0.451 263 A N -1.367 121.370 122.820 -0.139 0.000 2.465 263 A HA 0.540 4.860 4.320 0.000 0.000 0.255 263 A C 1.662 179.198 177.584 -0.080 0.000 1.274 263 A CA 0.416 52.345 52.037 -0.180 0.000 0.920 263 A CB -0.359 18.552 19.000 -0.148 0.000 1.033 263 A HN 0.386 nan 8.150 nan 0.000 0.516 264 G N -0.249 108.520 108.800 -0.051 0.000 2.162 264 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 264 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 264 G C 0.119 175.007 174.900 -0.021 0.000 0.976 264 G CA 0.407 45.487 45.100 -0.033 0.000 0.655 264 G HN 0.534 nan 8.290 nan 0.000 0.533 265 I N 1.470 122.032 120.570 -0.012 0.000 2.337 265 I HA 0.339 4.509 4.170 0.000 0.000 0.291 265 I C 1.592 177.709 176.117 0.001 0.000 1.046 265 I CA -0.122 61.168 61.300 -0.015 0.000 1.324 265 I CB 1.348 39.328 38.000 -0.032 0.000 1.409 265 I HN 0.112 nan 8.210 nan 0.000 0.494 266 V N 1.686 121.599 119.914 -0.003 0.000 3.604 266 V HA 0.155 4.275 4.120 0.000 0.000 0.277 266 V C 0.762 176.861 176.094 0.009 0.000 1.399 266 V CA -0.180 62.125 62.300 0.009 0.000 1.034 266 V CB -0.164 31.663 31.823 0.006 0.000 0.824 266 V HN 0.796 nan 8.190 nan 0.000 0.439 267 Q N 2.541 122.341 119.800 -0.001 0.000 2.271 267 Q HA 0.268 4.608 4.340 0.000 0.000 0.273 267 Q C -2.378 173.631 176.000 0.015 0.000 1.051 267 Q CA -1.600 54.205 55.803 0.002 0.000 0.901 267 Q CB 1.046 29.777 28.738 -0.012 0.000 1.174 267 Q HN 0.351 nan 8.270 nan 0.000 0.385 268 P HA -0.050 nan 4.420 nan 0.000 0.272 268 P C -0.718 176.611 177.300 0.048 0.000 1.223 268 P CA -0.225 62.898 63.100 0.038 0.000 0.784 268 P CB 0.471 32.192 31.700 0.035 0.000 0.923 269 N N 2.304 121.042 118.700 0.063 0.000 2.468 269 N HA -0.062 4.678 4.740 0.000 0.000 0.265 269 N C 0.482 176.038 175.510 0.077 0.000 1.199 269 N CA 0.154 53.255 53.050 0.084 0.000 0.928 269 N CB 0.428 38.966 38.487 0.086 0.000 1.059 269 N HN 0.387 nan 8.380 nan 0.000 0.467 270 D N 2.557 123.023 120.400 0.110 0.000 2.355 270 D HA 0.051 4.691 4.640 0.000 0.000 0.218 270 D C 1.161 177.501 176.300 0.065 0.000 1.004 270 D CA 0.575 54.634 54.000 0.098 0.000 0.880 270 D CB -0.352 40.535 40.800 0.146 0.000 0.911 270 D HN 0.706 nan 8.370 nan 0.000 0.528 271 G N 0.019 108.851 108.800 0.053 0.000 2.166 271 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 271 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 271 G C 0.012 174.886 174.900 -0.044 0.000 0.986 271 G CA 0.513 45.610 45.100 -0.006 0.000 0.683 271 G HN 0.512 nan 8.290 nan 0.000 0.527 272 Q N -1.205 118.564 119.800 -0.051 0.000 2.204 272 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 272 Q C 0.420 176.192 176.000 -0.380 0.000 0.981 272 Q CA -0.584 55.098 55.803 -0.201 0.000 0.897 272 Q CB 2.042 30.648 28.738 -0.220 0.000 1.273 272 Q HN 0.418 nan 8.270 nan 0.000 0.464 273 c N 2.285 120.672 118.600 -0.355 0.000 2.499 273 c HA 0.201 4.771 4.570 0.000 0.000 0.386 273 c C -0.239 173.625 174.090 -0.376 0.000 1.293 273 c CA -0.092 56.081 56.329 -0.259 0.000 1.884 273 c CB -0.866 41.569 42.510 -0.125 0.000 2.509 273 c HN 0.735 nan 8.230 nan 0.000 0.566 274 H N 4.642 123.829 119.070 0.195 0.000 2.624 274 H HA 0.251 4.807 4.556 0.000 0.000 0.233 274 H C 0.602 176.096 175.328 0.277 0.000 1.376 274 H CA -0.064 56.122 56.048 0.230 0.000 1.137 274 H CB 0.320 30.253 29.762 0.284 0.000 1.867 274 H HN 0.570 nan 8.280 nan 0.000 0.547 275 V N -0.767 119.307 119.914 0.267 0.000 3.149 275 V HA 0.392 4.512 4.120 0.000 0.000 0.217 275 V C 1.656 177.842 176.094 0.154 0.000 1.152 275 V CA 0.844 63.284 62.300 0.233 0.000 1.286 275 V CB -0.210 31.723 31.823 0.183 0.000 1.179 275 V HN 0.774 nan 8.190 nan 0.000 0.509 276 G N 0.358 109.218 108.800 0.099 0.000 2.512 276 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 276 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 276 G C 0.962 175.903 174.900 0.069 0.000 1.199 276 G CA 0.424 45.568 45.100 0.075 0.000 0.941 276 G HN 0.406 nan 8.290 nan 0.000 0.569 277 S N 1.472 117.208 115.700 0.060 0.000 2.343 277 S HA -0.099 4.371 4.470 0.000 0.000 0.219 277 S C 1.899 176.534 174.600 0.057 0.000 1.033 277 S CA 2.246 60.474 58.200 0.048 0.000 1.014 277 S CB -0.409 62.812 63.200 0.036 0.000 0.915 277 S HN 1.040 nan 8.310 nan 0.000 0.435 278 D N 0.636 121.080 120.400 0.075 0.000 2.349 278 D HA -0.006 4.634 4.640 0.000 0.000 0.224 278 D C -0.058 176.347 176.300 0.174 0.000 1.029 278 D CA 0.130 54.192 54.000 0.103 0.000 0.879 278 D CB -0.735 40.111 40.800 0.077 0.000 0.906 278 D HN 0.153 nan 8.370 nan 0.000 0.528 279 N N -0.166 118.602 118.700 0.113 0.000 2.741 279 N HA -0.205 4.535 4.740 0.000 0.000 0.251 279 N C -0.998 174.473 175.510 -0.065 0.000 1.112 279 N CA 0.772 53.847 53.050 0.043 0.000 0.750 279 N CB -1.984 36.488 38.487 -0.025 0.000 1.119 279 N HN 0.553 nan 8.380 nan 0.000 0.561 280 H N -0.968 118.110 119.070 0.013 0.000 2.499 280 H HA 0.344 4.900 4.556 0.000 0.000 0.340 280 H C -0.235 175.208 175.328 0.193 0.000 1.148 280 H CA -0.568 55.515 56.048 0.058 0.000 1.215 280 H CB 0.611 30.408 29.762 0.058 0.000 1.529 280 H HN 0.082 nan 8.280 nan 0.000 0.510 281 Y N 2.370 122.819 120.300 0.249 0.000 2.624 281 Y HA 0.054 4.604 4.550 0.000 0.000 0.354 281 Y C 1.088 177.125 175.900 0.228 0.000 1.051 281 Y CA -0.700 57.576 58.100 0.293 0.000 1.377 281 Y CB 0.082 38.781 38.460 0.399 0.000 1.168 281 Y HN 0.695 nan 8.280 nan 0.000 0.525 282 S N 3.331 119.061 115.700 0.050 0.000 2.481 282 S HA -0.035 4.435 4.470 0.000 0.000 0.231 282 S C 1.683 176.090 174.600 -0.321 0.000 0.996 282 S CA 0.491 58.640 58.200 -0.085 0.000 0.942 282 S CB -0.216 62.992 63.200 0.013 0.000 0.768 282 S HN 0.700 nan 8.310 nan 0.000 0.520 283 A N 1.071 123.484 122.820 -0.678 0.000 2.275 283 A HA 0.399 4.719 4.320 0.000 0.000 0.212 283 A C 2.026 179.137 177.584 -0.789 0.000 1.201 283 A CA 0.625 52.251 52.037 -0.687 0.000 0.843 283 A CB -0.795 17.879 19.000 -0.545 0.000 0.873 283 A HN 0.495 nan 8.150 nan 0.000 0.492 284 S N 0.705 115.822 115.700 -0.972 0.000 2.372 284 S HA -0.208 4.262 4.470 0.000 0.000 0.227 284 S C 2.082 176.570 174.600 -0.186 0.000 1.044 284 S CA 2.703 60.653 58.200 -0.417 0.000 1.050 284 S CB -0.414 62.740 63.200 -0.076 0.000 0.901 284 S HN 0.805 nan 8.310 nan 0.000 0.447 285 T N -1.975 112.485 114.554 -0.157 0.000 3.100 285 T HA 0.113 4.463 4.350 0.000 0.000 0.253 285 T C 1.462 176.103 174.700 -0.098 0.000 1.118 285 T CA 1.105 63.155 62.100 -0.084 0.000 1.058 285 T CB -0.090 68.749 68.868 -0.048 0.000 0.953 285 T HN 0.559 nan 8.240 nan 0.000 0.515 286 T N -1.736 112.734 114.554 -0.140 0.000 3.003 286 T HA 0.484 4.834 4.350 0.000 0.000 0.261 286 T C 0.098 174.735 174.700 -0.105 0.000 1.003 286 T CA -0.609 61.422 62.100 -0.115 0.000 0.917 286 T CB -0.023 68.770 68.868 -0.125 0.000 1.084 286 T HN 0.392 nan 8.240 nan 0.000 0.522 287 M N 1.846 121.375 119.600 -0.118 0.000 2.457 287 M HA 0.515 4.995 4.480 0.000 0.000 0.300 287 M C -1.638 174.613 176.300 -0.081 0.000 1.141 287 M CA -0.723 54.537 55.300 -0.067 0.000 0.901 287 M CB 2.228 34.812 32.600 -0.027 0.000 1.687 287 M HN -0.108 nan 8.290 nan 0.000 0.449 288 D N 1.803 122.175 120.400 -0.046 0.000 2.360 288 D HA 0.146 4.786 4.640 0.000 0.000 0.242 288 D C -1.109 175.161 176.300 -0.049 0.000 1.184 288 D CA 0.468 54.429 54.000 -0.066 0.000 0.930 288 D CB 0.538 41.360 40.800 0.038 0.000 1.161 288 D HN 0.414 nan 8.370 nan 0.000 0.447 289 Y N 0.733 121.084 120.300 0.084 0.000 2.457 289 Y HA 0.179 4.729 4.550 0.000 0.000 0.341 289 Y C -1.284 174.670 175.900 0.090 0.000 1.240 289 Y CA -1.189 56.970 58.100 0.098 0.000 1.437 289 Y CB -0.186 38.323 38.460 0.081 0.000 1.328 289 Y HN 0.240 nan 8.280 nan 0.000 0.588 290 P HA 0.089 nan 4.420 nan 0.000 0.277 290 P C -0.778 176.597 177.300 0.126 0.000 1.240 290 P CA -0.523 62.652 63.100 0.125 0.000 0.798 290 P CB 1.179 32.903 31.700 0.040 0.000 0.979 291 S N 1.419 117.159 115.700 0.066 0.000 2.652 291 S HA 0.236 4.706 4.470 0.000 0.000 0.270 291 S C 1.637 176.232 174.600 -0.008 0.000 1.243 291 S CA -0.778 57.452 58.200 0.050 0.000 0.999 291 S CB 0.124 63.347 63.200 0.039 0.000 0.973 291 S HN 0.347 nan 8.310 nan 0.000 0.544 292 L N 1.126 122.345 121.223 -0.007 0.000 2.079 292 L HA -0.039 4.301 4.340 0.000 0.000 0.210 292 L C 2.802 179.636 176.870 -0.060 0.000 1.081 292 L CA 1.584 56.390 54.840 -0.057 0.000 0.752 292 L CB -1.368 40.693 42.059 0.004 0.000 0.896 292 L HN 0.984 nan 8.230 nan 0.000 0.433 293 G N 0.074 108.857 108.800 -0.028 0.000 2.402 293 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 293 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 293 G C 1.571 176.443 174.900 -0.047 0.000 1.162 293 G CA 0.536 45.618 45.100 -0.030 0.000 0.777 293 G HN 0.189 nan 8.290 nan 0.000 0.539 294 L N 0.430 121.626 121.223 -0.044 0.000 2.056 294 L HA 0.118 4.458 4.340 0.000 0.000 0.207 294 L C 2.902 179.718 176.870 -0.091 0.000 1.078 294 L CA 1.524 56.333 54.840 -0.052 0.000 0.749 294 L CB -0.382 41.659 42.059 -0.030 0.000 0.901 294 L HN 0.234 nan 8.230 nan 0.000 0.433 295 M N -1.586 117.938 119.600 -0.127 0.000 2.080 295 M HA -0.233 4.247 4.480 0.000 0.000 0.260 295 M C 2.066 178.265 176.300 -0.168 0.000 1.068 295 M CA 2.373 57.558 55.300 -0.192 0.000 1.109 295 M CB -0.785 31.631 32.600 -0.307 0.000 1.342 295 M HN 0.230 nan 8.290 nan 0.000 0.405 296 T N -0.150 114.324 114.554 -0.132 0.000 2.720 296 T HA -0.204 4.146 4.350 0.000 0.000 0.268 296 T C 1.648 176.289 174.700 -0.099 0.000 1.037 296 T CA 1.666 63.702 62.100 -0.107 0.000 1.144 296 T CB -0.316 68.509 68.868 -0.071 0.000 0.864 296 T HN 0.492 nan 8.240 nan 0.000 0.444 297 E N 0.570 120.719 120.200 -0.085 0.000 2.058 297 E HA -0.215 4.135 4.350 0.000 0.000 0.194 297 E C 2.043 178.586 176.600 -0.094 0.000 0.997 297 E CA 1.062 57.416 56.400 -0.076 0.000 0.801 297 E CB 0.106 29.770 29.700 -0.061 0.000 0.746 297 E HN 0.198 nan 8.360 nan 0.000 0.450 298 K N 0.354 120.687 120.400 -0.111 0.000 2.076 298 K HA -0.037 4.283 4.320 0.000 0.000 0.204 298 K C 2.357 178.860 176.600 -0.163 0.000 1.051 298 K CA 0.479 56.688 56.287 -0.130 0.000 0.949 298 K CB -0.443 31.977 32.500 -0.134 0.000 0.726 298 K HN 0.254 nan 8.250 nan 0.000 0.443 299 L N 1.026 122.144 121.223 -0.175 0.000 2.043 299 L HA -0.222 4.118 4.340 0.000 0.000 0.212 299 L C 2.701 179.469 176.870 -0.170 0.000 1.075 299 L CA 1.405 56.127 54.840 -0.198 0.000 0.752 299 L CB -0.521 41.422 42.059 -0.193 0.000 0.891 299 L HN 0.180 nan 8.230 nan 0.000 0.432 300 S N -0.944 114.677 115.700 -0.132 0.000 2.355 300 S HA -0.256 4.214 4.470 0.000 0.000 0.222 300 S C 2.002 176.539 174.600 -0.104 0.000 1.031 300 S CA 1.482 59.618 58.200 -0.106 0.000 0.993 300 S CB -0.143 63.007 63.200 -0.083 0.000 0.859 300 S HN 0.430 nan 8.310 nan 0.000 0.453 301 Q N 0.010 119.747 119.800 -0.105 0.000 2.061 301 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 301 Q C 1.313 177.245 176.000 -0.113 0.000 0.984 301 Q CA 1.231 56.977 55.803 -0.095 0.000 0.846 301 Q CB -0.052 28.633 28.738 -0.089 0.000 0.902 301 Q HN 0.305 nan 8.270 nan 0.000 0.421 302 K N 0.591 120.895 120.400 -0.160 0.000 2.444 302 K HA 0.003 4.323 4.320 0.000 0.000 0.193 302 K C 0.229 176.689 176.600 -0.234 0.000 1.024 302 K CA 0.086 56.242 56.287 -0.219 0.000 1.077 302 K CB -0.057 32.260 32.500 -0.305 0.000 0.833 302 K HN 0.236 nan 8.250 nan 0.000 0.517 303 N N 0.917 119.519 118.700 -0.163 0.000 2.726 303 N HA -0.182 4.558 4.740 0.000 0.000 0.253 303 N C -1.373 174.079 175.510 -0.097 0.000 1.059 303 N CA 0.389 53.383 53.050 -0.094 0.000 0.701 303 N CB -1.464 37.012 38.487 -0.018 0.000 0.899 303 N HN 0.226 nan 8.380 nan 0.000 0.548 304 I N 0.643 121.081 120.570 -0.221 0.000 2.498 304 I HA 0.312 4.482 4.170 0.000 0.000 0.290 304 I C -0.232 175.768 176.117 -0.195 0.000 1.032 304 I CA -0.856 60.267 61.300 -0.295 0.000 1.073 304 I CB 1.682 39.352 38.000 -0.550 0.000 1.251 304 I HN 0.052 nan 8.210 nan 0.000 0.426 305 N N 6.021 124.642 118.700 -0.132 0.000 2.422 305 N HA 0.326 5.066 4.740 0.000 0.000 0.266 305 N C -0.903 174.547 175.510 -0.101 0.000 1.007 305 N CA -0.557 52.434 53.050 -0.099 0.000 0.941 305 N CB 2.142 40.597 38.487 -0.052 0.000 1.115 305 N HN 0.313 nan 8.380 nan 0.000 0.492 306 L N 3.637 124.759 121.223 -0.167 0.000 2.326 306 L HA 0.509 4.849 4.340 0.000 0.000 0.278 306 L C -0.528 176.183 176.870 -0.265 0.000 1.092 306 L CA -0.131 54.557 54.840 -0.253 0.000 0.810 306 L CB 0.466 42.263 42.059 -0.437 0.000 1.153 306 L HN 0.430 nan 8.230 nan 0.000 0.439 307 I N 5.524 125.976 120.570 -0.196 0.000 2.439 307 I HA 0.228 4.398 4.170 0.000 0.000 0.285 307 I C -1.055 175.034 176.117 -0.047 0.000 1.021 307 I CA -0.479 60.765 61.300 -0.093 0.000 1.091 307 I CB 1.190 39.220 38.000 0.050 0.000 1.242 307 I HN 0.394 nan 8.210 nan 0.000 0.439 308 F N 5.066 125.112 119.950 0.160 0.000 2.434 308 F HA 0.328 4.855 4.527 0.000 0.000 0.358 308 F C 0.960 176.838 175.800 0.130 0.000 1.136 308 F CA -0.536 57.569 58.000 0.175 0.000 1.157 308 F CB 0.861 39.950 39.000 0.148 0.000 1.167 308 F HN 0.463 nan 8.300 nan 0.000 0.539 309 A N 4.832 127.835 122.820 0.305 0.000 3.016 309 A HA 0.574 4.894 4.320 0.000 0.000 0.303 309 A C -0.250 177.398 177.584 0.107 0.000 1.507 309 A CA -0.482 51.667 52.037 0.187 0.000 1.196 309 A CB -0.612 18.500 19.000 0.187 0.000 1.169 309 A HN 0.594 nan 8.150 nan 0.000 0.544 310 V N 0.132 120.093 119.914 0.078 0.000 2.850 310 V HA 0.842 4.962 4.120 0.000 0.000 0.315 310 V C 0.383 176.504 176.094 0.046 0.000 1.064 310 V CA -0.146 62.151 62.300 -0.006 0.000 0.979 310 V CB 1.087 32.816 31.823 -0.158 0.000 1.039 310 V HN 0.738 nan 8.190 nan 0.000 0.452 311 T N 0.248 114.826 114.554 0.040 0.000 2.860 311 T HA 0.250 4.600 4.350 0.000 0.000 0.299 311 T C 0.986 175.728 174.700 0.069 0.000 1.045 311 T CA 0.545 62.677 62.100 0.053 0.000 1.071 311 T CB 0.928 69.821 68.868 0.042 0.000 0.985 311 T HN 1.118 nan 8.240 nan 0.000 0.537 312 E N 1.874 122.110 120.200 0.061 0.000 2.130 312 E HA -0.320 4.030 4.350 0.000 0.000 0.196 312 E C 1.740 178.376 176.600 0.060 0.000 0.998 312 E CA 1.873 58.309 56.400 0.060 0.000 0.806 312 E CB -0.599 29.129 29.700 0.047 0.000 0.738 312 E HN 0.763 nan 8.360 nan 0.000 0.459 313 N N 1.416 120.149 118.700 0.055 0.000 2.364 313 N HA -0.143 4.597 4.740 0.000 0.000 0.183 313 N C 1.559 177.108 175.510 0.065 0.000 1.022 313 N CA 1.973 55.053 53.050 0.050 0.000 0.883 313 N CB -0.129 38.383 38.487 0.041 0.000 0.965 313 N HN 0.442 nan 8.380 nan 0.000 0.438 314 V N -3.980 116.000 119.914 0.109 0.000 3.477 314 V HA 0.269 4.389 4.120 0.000 0.000 0.297 314 V C 2.044 178.274 176.094 0.227 0.000 1.433 314 V CA -0.311 62.090 62.300 0.169 0.000 1.052 314 V CB -0.161 31.844 31.823 0.303 0.000 0.895 314 V HN -0.073 nan 8.190 nan 0.000 0.438 315 V N 2.384 122.395 119.914 0.162 0.000 2.250 315 V HA -0.375 3.745 4.120 0.000 0.000 0.250 315 V C 2.511 178.678 176.094 0.121 0.000 1.060 315 V CA 3.262 65.657 62.300 0.158 0.000 1.030 315 V CB -1.101 30.787 31.823 0.108 0.000 0.643 315 V HN 0.721 nan 8.190 nan 0.000 0.445 316 N N -0.296 118.437 118.700 0.055 0.000 2.104 316 N HA -0.216 4.524 4.740 0.000 0.000 0.190 316 N C 1.769 177.232 175.510 -0.079 0.000 1.024 316 N CA 1.364 54.413 53.050 -0.003 0.000 0.853 316 N CB -0.266 38.209 38.487 -0.020 0.000 1.008 316 N HN 0.381 nan 8.380 nan 0.000 0.424 317 L N 0.377 121.524 121.223 -0.126 0.000 1.990 317 L HA -0.210 4.130 4.340 0.000 0.000 0.213 317 L C 1.544 178.125 176.870 -0.481 0.000 1.072 317 L CA 1.755 56.377 54.840 -0.362 0.000 0.755 317 L CB -0.751 41.083 42.059 -0.375 0.000 0.889 317 L HN 0.210 nan 8.230 nan 0.000 0.432 318 Y N -0.989 119.229 120.300 -0.137 0.000 2.373 318 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 318 Y C 2.697 178.583 175.900 -0.022 0.000 1.129 318 Y CA 1.237 59.250 58.100 -0.145 0.000 1.226 318 Y CB -0.422 37.880 38.460 -0.263 0.000 1.000 318 Y HN 0.359 nan 8.280 nan 0.000 0.549 319 Q N 0.832 120.708 119.800 0.127 0.000 2.170 319 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 319 Q C 1.443 177.473 176.000 0.051 0.000 0.976 319 Q CA 1.824 57.697 55.803 0.117 0.000 0.858 319 Q CB -0.264 28.523 28.738 0.081 0.000 0.907 319 Q HN 0.305 nan 8.270 nan 0.000 0.433 320 N N -1.108 117.549 118.700 -0.072 0.000 2.207 320 N HA -0.096 4.644 4.740 0.000 0.000 0.182 320 N C 1.226 176.692 175.510 -0.073 0.000 1.020 320 N CA 1.085 54.059 53.050 -0.128 0.000 0.858 320 N CB -0.389 37.939 38.487 -0.266 0.000 0.991 320 N HN 0.309 nan 8.380 nan 0.000 0.427 321 Y N 1.119 121.398 120.300 -0.036 0.000 2.224 321 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 321 Y C 2.732 178.708 175.900 0.127 0.000 1.146 321 Y CA 0.523 58.629 58.100 0.010 0.000 1.182 321 Y CB -0.875 37.546 38.460 -0.065 0.000 0.983 321 Y HN 0.018 nan 8.280 nan 0.000 0.524 322 S N -0.158 115.750 115.700 0.347 0.000 2.383 322 S HA -0.217 4.253 4.470 0.000 0.000 0.229 322 S C 1.812 176.521 174.600 0.182 0.000 1.030 322 S CA 1.569 59.970 58.200 0.336 0.000 1.002 322 S CB -0.216 63.183 63.200 0.332 0.000 0.829 322 S HN 0.575 nan 8.310 nan 0.000 0.467 323 E N 0.068 120.345 120.200 0.130 0.000 2.347 323 E HA 0.044 4.394 4.350 0.000 0.000 0.196 323 E C 1.409 178.052 176.600 0.072 0.000 1.008 323 E CA 0.579 57.026 56.400 0.079 0.000 0.852 323 E CB -0.005 29.725 29.700 0.049 0.000 0.783 323 E HN 0.492 nan 8.360 nan 0.000 0.505 324 L N 0.473 121.756 121.223 0.100 0.000 2.607 324 L HA 0.219 4.559 4.340 0.000 0.000 0.228 324 L C 0.457 177.369 176.870 0.069 0.000 1.123 324 L CA 0.094 54.985 54.840 0.085 0.000 0.890 324 L CB 0.470 42.598 42.059 0.115 0.000 1.103 324 L HN 0.044 nan 8.230 nan 0.000 0.468 325 I N 0.747 121.363 120.570 0.077 0.000 2.698 325 I HA 0.266 4.436 4.170 0.000 0.000 0.276 325 I C -2.398 173.730 176.117 0.019 0.000 1.166 325 I CA -1.756 59.562 61.300 0.030 0.000 1.101 325 I CB 1.130 39.141 38.000 0.019 0.000 1.305 325 I HN -0.212 nan 8.210 nan 0.000 0.526 326 P HA 0.042 nan 4.420 nan 0.000 0.263 326 P C 1.082 178.373 177.300 -0.015 0.000 1.175 326 P CA 1.046 64.148 63.100 0.003 0.000 0.761 326 P CB 0.705 32.401 31.700 -0.005 0.000 0.794 327 G N 1.545 110.340 108.800 -0.009 0.000 2.279 327 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 327 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 327 G C 0.300 175.185 174.900 -0.025 0.000 1.015 327 G CA 0.061 45.147 45.100 -0.024 0.000 0.621 327 G HN 0.618 nan 8.290 nan 0.000 0.506 328 T N 2.525 117.066 114.554 -0.022 0.000 2.916 328 T HA 0.499 4.849 4.350 0.000 0.000 0.303 328 T C 0.749 175.470 174.700 0.036 0.000 1.025 328 T CA 1.031 63.110 62.100 -0.035 0.000 1.142 328 T CB 1.304 70.163 68.868 -0.014 0.000 0.947 328 T HN 1.093 nan 8.240 nan 0.000 0.544 329 T N -0.757 113.814 114.554 0.029 0.000 2.926 329 T HA 0.775 5.125 4.350 0.000 0.000 0.289 329 T C -0.671 174.127 174.700 0.163 0.000 1.054 329 T CA -0.830 61.324 62.100 0.090 0.000 1.015 329 T CB 1.389 70.295 68.868 0.062 0.000 1.167 329 T HN 0.325 nan 8.240 nan 0.000 0.526 330 V N 0.094 120.123 119.914 0.191 0.000 2.789 330 V HA 0.864 4.984 4.120 0.000 0.000 0.311 330 V C 0.381 176.580 176.094 0.175 0.000 1.073 330 V CA -0.505 61.946 62.300 0.252 0.000 0.921 330 V CB 1.874 33.871 31.823 0.290 0.000 1.009 330 V HN 1.400 nan 8.190 nan 0.000 0.426 331 G N 1.728 110.634 108.800 0.176 0.000 2.612 331 G HA2 0.619 4.579 3.960 0.000 0.000 0.298 331 G HA3 0.619 4.579 3.960 0.000 0.000 0.298 331 G C -1.472 173.502 174.900 0.124 0.000 1.336 331 G CA -0.631 44.547 45.100 0.130 0.000 0.953 331 G HN 0.533 nan 8.290 nan 0.000 0.482 332 V N 1.921 121.894 119.914 0.098 0.000 2.408 332 V HA 0.255 4.375 4.120 0.000 0.000 0.267 332 V C 0.287 176.430 176.094 0.081 0.000 1.047 332 V CA -0.606 61.746 62.300 0.087 0.000 0.937 332 V CB 0.913 32.781 31.823 0.074 0.000 0.999 332 V HN 0.663 nan 8.190 nan 0.000 0.472 333 L N 6.728 127.998 121.223 0.079 0.000 2.367 333 L HA 0.640 4.980 4.340 0.000 0.000 0.275 333 L C 0.342 177.254 176.870 0.069 0.000 1.129 333 L CA 1.122 56.005 54.840 0.072 0.000 0.839 333 L CB 0.748 42.841 42.059 0.058 0.000 1.133 333 L HN 0.973 nan 8.230 nan 0.000 0.453 334 S N 3.631 119.378 115.700 0.078 0.000 2.694 334 S HA 0.321 4.791 4.470 0.000 0.000 0.273 334 S C 0.628 175.311 174.600 0.138 0.000 1.180 334 S CA -0.554 57.701 58.200 0.092 0.000 0.864 334 S CB 0.385 63.632 63.200 0.078 0.000 1.198 334 S HN 0.594 nan 8.310 nan 0.000 0.499 335 M N 1.310 121.015 119.600 0.174 0.000 2.358 335 M HA 0.013 4.493 4.480 0.000 0.000 0.264 335 M C 0.534 176.993 176.300 0.265 0.000 1.064 335 M CA 1.429 56.913 55.300 0.307 0.000 1.093 335 M CB -0.363 32.353 32.600 0.194 0.000 1.401 335 M HN 0.650 nan 8.290 nan 0.000 0.440 336 D N -0.083 120.404 120.400 0.146 0.000 2.168 336 D HA 0.137 4.777 4.640 0.000 0.000 0.246 336 D C 0.231 176.573 176.300 0.069 0.000 1.050 336 D CA 0.003 54.065 54.000 0.103 0.000 0.857 336 D CB 1.450 42.295 40.800 0.076 0.000 1.169 336 D HN 0.089 nan 8.370 nan 0.000 0.453 337 S N 1.422 117.148 115.700 0.044 0.000 2.540 337 S HA 0.003 4.473 4.470 0.000 0.000 0.218 337 S C 1.480 176.091 174.600 0.019 0.000 0.977 337 S CA -0.118 58.093 58.200 0.018 0.000 0.918 337 S CB 0.252 63.439 63.200 -0.021 0.000 0.806 337 S HN 0.338 nan 8.310 nan 0.000 0.496 338 S N 3.306 119.023 115.700 0.027 0.000 2.359 338 S HA -0.160 4.310 4.470 0.000 0.000 0.224 338 S C 1.914 176.532 174.600 0.030 0.000 1.035 338 S CA 1.413 59.627 58.200 0.024 0.000 1.018 338 S CB -0.720 62.496 63.200 0.027 0.000 0.876 338 S HN 0.673 nan 8.310 nan 0.000 0.448 339 N N 1.549 120.273 118.700 0.040 0.000 2.043 339 N HA -0.111 4.629 4.740 0.000 0.000 0.193 339 N C 1.711 177.252 175.510 0.053 0.000 1.037 339 N CA 1.677 54.756 53.050 0.048 0.000 0.851 339 N CB -0.520 38.001 38.487 0.056 0.000 1.027 339 N HN 0.285 nan 8.380 nan 0.000 0.422 340 V N 1.941 121.888 119.914 0.055 0.000 2.358 340 V HA -0.151 3.969 4.120 0.000 0.000 0.246 340 V C 2.624 178.745 176.094 0.045 0.000 1.047 340 V CA 0.966 63.304 62.300 0.063 0.000 1.035 340 V CB -0.500 31.368 31.823 0.075 0.000 0.658 340 V HN 0.285 nan 8.190 nan 0.000 0.452 341 L N -0.405 120.833 121.223 0.024 0.000 2.043 341 L HA -0.241 4.099 4.340 0.000 0.000 0.212 341 L C 2.824 179.705 176.870 0.019 0.000 1.075 341 L CA 1.513 56.357 54.840 0.008 0.000 0.752 341 L CB -0.687 41.367 42.059 -0.009 0.000 0.891 341 L HN 0.359 nan 8.230 nan 0.000 0.432 342 Q N 0.025 119.842 119.800 0.028 0.000 2.135 342 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 342 Q C 2.349 178.376 176.000 0.045 0.000 0.981 342 Q CA 1.496 57.319 55.803 0.034 0.000 0.856 342 Q CB -0.323 28.436 28.738 0.035 0.000 0.902 342 Q HN 0.555 nan 8.270 nan 0.000 0.425 343 L N 0.036 121.290 121.223 0.051 0.000 2.083 343 L HA -0.197 4.144 4.340 0.000 0.000 0.209 343 L C 2.186 179.093 176.870 0.062 0.000 1.083 343 L CA 0.610 55.485 54.840 0.058 0.000 0.752 343 L CB -0.472 41.627 42.059 0.066 0.000 0.899 343 L HN 0.199 nan 8.230 nan 0.000 0.433 344 I N -0.944 119.661 120.570 0.059 0.000 2.233 344 I HA -0.173 3.997 4.170 0.000 0.000 0.243 344 I C 2.621 178.791 176.117 0.088 0.000 1.093 344 I CA 1.089 62.430 61.300 0.069 0.000 1.380 344 I CB -1.142 36.885 38.000 0.046 0.000 1.067 344 I HN 0.019 nan 8.210 nan 0.000 0.413 345 V N 1.671 121.621 119.914 0.061 0.000 2.282 345 V HA -0.307 3.813 4.120 0.000 0.000 0.249 345 V C 2.307 178.475 176.094 0.122 0.000 1.057 345 V CA 2.146 64.491 62.300 0.074 0.000 1.032 345 V CB -0.717 31.126 31.823 0.033 0.000 0.645 345 V HN 0.336 nan 8.190 nan 0.000 0.447 346 D N 0.220 120.672 120.400 0.087 0.000 2.123 346 D HA -0.162 4.478 4.640 0.000 0.000 0.196 346 D C 2.208 178.557 176.300 0.082 0.000 0.992 346 D CA 1.726 55.773 54.000 0.077 0.000 0.833 346 D CB -0.420 40.414 40.800 0.056 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 A N 0.039 122.911 122.820 0.087 0.000 1.877 347 A HA -0.226 4.094 4.320 0.000 0.000 0.216 347 A C 2.225 179.865 177.584 0.092 0.000 1.186 347 A CA 1.333 53.413 52.037 0.072 0.000 0.620 347 A CB -1.126 17.917 19.000 0.072 0.000 0.822 347 A HN 0.341 nan 8.150 nan 0.000 0.443 348 Y N 0.788 121.105 120.300 0.029 0.000 2.224 348 Y HA -0.055 4.495 4.550 0.000 0.000 0.289 348 Y C 2.449 178.391 175.900 0.070 0.000 1.146 348 Y CA 1.324 59.457 58.100 0.054 0.000 1.182 348 Y CB -0.581 37.915 38.460 0.061 0.000 0.983 348 Y HN 0.264 nan 8.280 nan 0.000 0.524 349 G N -0.066 108.853 108.800 0.199 0.000 2.450 349 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 349 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 349 G C 1.590 176.505 174.900 0.025 0.000 1.130 349 G CA 0.938 46.109 45.100 0.118 0.000 0.760 349 G HN 0.386 nan 8.290 nan 0.000 0.557 350 K N -0.326 120.070 120.400 -0.007 0.000 2.459 350 K HA 0.219 4.539 4.320 0.000 0.000 0.193 350 K C 0.517 177.051 176.600 -0.111 0.000 1.030 350 K CA -0.262 56.000 56.287 -0.043 0.000 1.026 350 K CB 0.215 32.696 32.500 -0.032 0.000 0.809 350 K HN 0.311 nan 8.250 nan 0.000 0.504 351 I N 2.703 123.158 120.570 -0.192 0.000 2.618 351 I HA -0.012 4.158 4.170 0.000 0.000 0.284 351 I C 0.348 176.241 176.117 -0.373 0.000 1.146 351 I CA 0.129 61.212 61.300 -0.362 0.000 1.425 351 I CB 0.328 37.965 38.000 -0.604 0.000 1.383 351 I HN -0.012 nan 8.210 nan 0.000 0.562 352 R N 4.269 124.547 120.500 -0.370 0.000 2.807 352 R HA 0.624 4.964 4.340 0.000 0.000 0.276 352 R C -0.726 175.401 176.300 -0.289 0.000 0.979 352 R CA -0.759 55.193 56.100 -0.246 0.000 0.928 352 R CB 2.171 32.404 30.300 -0.112 0.000 1.191 352 R HN 0.781 nan 8.270 nan 0.000 0.471 353 S N 0.047 115.675 115.700 -0.120 0.000 2.709 353 S HA 0.769 5.239 4.470 0.000 0.000 0.302 353 S C -0.777 173.862 174.600 0.065 0.000 1.127 353 S CA -0.937 57.244 58.200 -0.032 0.000 0.905 353 S CB 2.470 65.744 63.200 0.122 0.000 1.151 353 S HN 0.547 nan 8.310 nan 0.000 0.510 354 K N -0.606 119.859 120.400 0.109 0.000 2.435 354 K HA 0.756 5.076 4.320 0.000 0.000 0.251 354 K C -1.785 174.928 176.600 0.188 0.000 0.954 354 K CA -1.092 55.267 56.287 0.119 0.000 0.820 354 K CB 2.002 34.541 32.500 0.065 0.000 1.292 354 K HN 0.373 nan 8.250 nan 0.000 0.436 355 V N 1.673 121.675 119.914 0.145 0.000 2.313 355 V HA 0.261 4.381 4.120 0.000 0.000 0.278 355 V C -0.778 175.343 176.094 0.045 0.000 1.017 355 V CA -0.474 61.876 62.300 0.082 0.000 0.823 355 V CB 0.774 32.651 31.823 0.089 0.000 1.010 355 V HN 0.900 nan 8.190 nan 0.000 0.443 356 E N 5.212 125.391 120.200 -0.034 0.000 2.149 356 E HA 0.462 4.812 4.350 0.000 0.000 0.255 356 E C -0.856 175.618 176.600 -0.210 0.000 0.888 356 E CA -0.601 55.736 56.400 -0.106 0.000 0.742 356 E CB 1.036 30.707 29.700 -0.048 0.000 1.164 356 E HN 0.637 nan 8.360 nan 0.000 0.422 357 L N 4.670 125.654 121.223 -0.399 0.000 2.416 357 L HA 0.198 4.538 4.340 0.000 0.000 0.272 357 L C 0.320 176.998 176.870 -0.320 0.000 1.161 357 L CA 0.311 54.894 54.840 -0.430 0.000 0.845 357 L CB 0.393 42.032 42.059 -0.699 0.000 1.119 357 L HN 0.597 nan 8.230 nan 0.000 0.464 358 E N 2.332 122.426 120.200 -0.177 0.000 2.293 358 E HA 0.612 4.962 4.350 0.000 0.000 0.270 358 E C -1.476 175.119 176.600 -0.010 0.000 0.879 358 E CA -0.983 55.356 56.400 -0.103 0.000 0.756 358 E CB 2.320 31.986 29.700 -0.057 0.000 1.208 358 E HN 0.179 nan 8.360 nan 0.000 0.428 359 V N 2.577 122.509 119.914 0.032 0.000 2.472 359 V HA 0.457 4.577 4.120 0.000 0.000 0.290 359 V C -0.033 176.117 176.094 0.094 0.000 1.037 359 V CA -0.660 61.711 62.300 0.118 0.000 0.908 359 V CB 1.141 33.047 31.823 0.138 0.000 0.985 359 V HN 0.619 nan 8.190 nan 0.000 0.454 360 R N 2.793 123.375 120.500 0.136 0.000 2.599 360 R HA 0.463 4.803 4.340 0.000 0.000 0.295 360 R C -0.946 175.440 176.300 0.143 0.000 0.963 360 R CA -0.748 55.416 56.100 0.107 0.000 0.883 360 R CB 1.545 31.896 30.300 0.085 0.000 1.171 360 R HN 0.814 nan 8.270 nan 0.000 0.450 361 D N 1.090 121.551 120.400 0.101 0.000 2.746 361 D HA -0.176 4.464 4.640 0.000 0.000 0.236 361 D C -0.510 175.873 176.300 0.139 0.000 1.129 361 D CA 0.628 54.693 54.000 0.109 0.000 0.691 361 D CB -1.082 39.786 40.800 0.114 0.000 1.077 361 D HN 0.233 nan 8.370 nan 0.000 0.432 362 L N 0.841 122.103 121.223 0.066 0.000 2.361 362 L HA 0.343 4.683 4.340 0.000 0.000 0.278 362 L C -1.768 175.099 176.870 -0.004 0.000 1.113 362 L CA -0.880 53.934 54.840 -0.043 0.000 0.849 362 L CB 0.335 42.303 42.059 -0.152 0.000 1.155 362 L HN -0.209 nan 8.230 nan 0.000 0.452 363 P HA 0.042 nan 4.420 nan 0.000 0.269 363 P C 0.294 177.595 177.300 0.002 0.000 1.209 363 P CA -0.188 62.938 63.100 0.044 0.000 0.776 363 P CB 0.650 32.416 31.700 0.111 0.000 0.876 364 E N 2.324 122.523 120.200 -0.001 0.000 2.108 364 E HA -0.297 4.053 4.350 0.000 0.000 0.203 364 E C 1.138 177.721 176.600 -0.028 0.000 1.022 364 E CA 2.153 58.542 56.400 -0.017 0.000 0.823 364 E CB -0.540 29.149 29.700 -0.019 0.000 0.744 364 E HN 0.488 nan 8.360 nan 0.000 0.456 365 E N -0.183 119.996 120.200 -0.034 0.000 2.268 365 E HA 0.063 4.413 4.350 0.000 0.000 0.195 365 E C 0.182 176.767 176.600 -0.026 0.000 0.995 365 E CA 0.428 56.794 56.400 -0.058 0.000 0.836 365 E CB -0.054 29.563 29.700 -0.138 0.000 0.763 365 E HN 0.292 nan 8.360 nan 0.000 0.491 366 L N 0.803 122.024 121.223 -0.003 0.000 2.357 366 L HA 0.388 4.728 4.340 0.000 0.000 0.273 366 L C -0.090 176.735 176.870 -0.075 0.000 1.080 366 L CA -0.736 54.093 54.840 -0.018 0.000 0.803 366 L CB 1.352 43.389 42.059 -0.036 0.000 1.174 366 L HN -0.008 nan 8.230 nan 0.000 0.443 367 S N 2.489 118.140 115.700 -0.082 0.000 2.546 367 S HA 0.711 5.181 4.470 0.000 0.000 0.272 367 S C -1.026 173.503 174.600 -0.119 0.000 1.140 367 S CA -0.956 57.190 58.200 -0.090 0.000 0.920 367 S CB 1.524 64.694 63.200 -0.051 0.000 1.083 367 S HN 0.422 nan 8.310 nan 0.000 0.476 368 L N 2.207 123.344 121.223 -0.143 0.000 2.322 368 L HA 0.876 5.216 4.340 0.000 0.000 0.269 368 L C 0.032 176.743 176.870 -0.267 0.000 1.012 368 L CA -0.744 53.933 54.840 -0.271 0.000 0.815 368 L CB 2.173 43.997 42.059 -0.392 0.000 1.295 368 L HN 0.995 nan 8.230 nan 0.000 0.438 369 S N 0.126 115.554 115.700 -0.454 0.000 2.540 369 S HA 0.784 5.254 4.470 0.000 0.000 0.275 369 S C -1.163 173.141 174.600 -0.494 0.000 1.123 369 S CA -0.713 57.316 58.200 -0.285 0.000 0.907 369 S CB 1.528 64.659 63.200 -0.116 0.000 1.081 369 S HN 0.289 nan 8.310 nan 0.000 0.476 370 F N 1.099 121.023 119.950 -0.044 0.000 2.546 370 F HA 0.634 5.161 4.527 0.000 0.000 0.320 370 F C 0.035 175.845 175.800 0.018 0.000 1.076 370 F CA -0.844 57.143 58.000 -0.022 0.000 0.928 370 F CB 1.947 40.937 39.000 -0.015 0.000 1.189 370 F HN 0.507 nan 8.300 nan 0.000 0.465 371 N N 1.276 120.110 118.700 0.224 0.000 2.399 371 N HA 0.613 5.353 4.740 0.000 0.000 0.284 371 N C -1.170 174.457 175.510 0.195 0.000 1.025 371 N CA -0.572 52.571 53.050 0.155 0.000 0.885 371 N CB 2.002 40.524 38.487 0.058 0.000 1.339 371 N HN 0.724 nan 8.380 nan 0.000 0.487 372 A N 1.372 124.289 122.820 0.162 0.000 2.301 372 A HA 0.662 4.982 4.320 0.000 0.000 0.312 372 A C -0.246 177.260 177.584 -0.130 0.000 1.182 372 A CA -0.274 51.774 52.037 0.018 0.000 0.826 372 A CB 0.344 19.420 19.000 0.127 0.000 1.134 372 A HN 0.460 nan 8.150 nan 0.000 0.501 373 T N 2.710 117.089 114.554 -0.292 0.000 2.977 373 T HA 0.370 4.720 4.350 0.000 0.000 0.346 373 T C 0.034 174.587 174.700 -0.245 0.000 1.140 373 T CA -0.335 61.643 62.100 -0.203 0.000 1.040 373 T CB -0.174 68.602 68.868 -0.153 0.000 1.046 373 T HN 0.724 nan 8.240 nan 0.000 0.494 374 c N 1.677 120.174 118.600 -0.173 0.000 2.555 374 c HA 0.400 4.970 4.570 0.000 0.000 0.364 374 c C 2.403 176.440 174.090 -0.089 0.000 2.249 374 c CA -0.768 55.475 56.329 -0.142 0.000 1.843 374 c CB -0.402 42.054 42.510 -0.090 0.000 1.954 374 c HN 0.840 nan 8.230 nan 0.000 0.458 375 L N 2.092 123.281 121.223 -0.057 0.000 2.362 375 L HA -0.091 4.249 4.340 0.000 0.000 0.219 375 L C 2.068 178.920 176.870 -0.029 0.000 1.134 375 L CA 1.130 55.949 54.840 -0.035 0.000 0.807 375 L CB -0.806 41.243 42.059 -0.017 0.000 0.927 375 L HN 0.764 nan 8.230 nan 0.000 0.447 376 N N -0.508 118.173 118.700 -0.031 0.000 2.515 376 N HA -0.186 4.554 4.740 0.000 0.000 0.185 376 N C 0.229 175.722 175.510 -0.028 0.000 1.109 376 N CA 0.452 53.487 53.050 -0.025 0.000 0.903 376 N CB -0.622 37.852 38.487 -0.021 0.000 0.969 376 N HN 0.191 nan 8.380 nan 0.000 0.450 377 N N 0.034 118.711 118.700 -0.039 0.000 2.725 377 N HA -0.180 4.560 4.740 0.000 0.000 0.249 377 N C -1.315 174.175 175.510 -0.035 0.000 1.103 377 N CA 0.858 53.885 53.050 -0.039 0.000 0.707 377 N CB -1.801 36.669 38.487 -0.029 0.000 1.043 377 N HN 0.671 nan 8.380 nan 0.000 0.553 378 E N -0.393 119.784 120.200 -0.037 0.000 2.199 378 E HA 0.400 4.750 4.350 0.000 0.000 0.265 378 E C -0.361 176.219 176.600 -0.033 0.000 0.882 378 E CA -0.851 55.532 56.400 -0.029 0.000 0.759 378 E CB 2.135 31.823 29.700 -0.020 0.000 1.148 378 E HN -0.078 nan 8.360 nan 0.000 0.412 379 V N 5.226 125.124 119.914 -0.026 0.000 2.377 379 V HA 0.067 4.187 4.120 0.000 0.000 0.254 379 V C 0.194 176.285 176.094 -0.005 0.000 1.060 379 V CA 0.249 62.537 62.300 -0.020 0.000 1.068 379 V CB -0.663 31.151 31.823 -0.014 0.000 1.113 379 V HN 0.573 nan 8.190 nan 0.000 0.484 380 I N 9.090 129.660 120.570 -0.001 0.000 2.308 380 I HA 0.261 4.431 4.170 0.000 0.000 0.293 380 I C -1.852 174.286 176.117 0.036 0.000 1.078 380 I CA -1.633 59.676 61.300 0.015 0.000 1.292 380 I CB 1.087 39.096 38.000 0.015 0.000 1.423 380 I HN 0.402 nan 8.210 nan 0.000 0.493 381 P HA 0.153 nan 4.420 nan 0.000 0.278 381 P C 0.644 177.979 177.300 0.058 0.000 1.238 381 P CA 0.108 63.234 63.100 0.045 0.000 0.794 381 P CB 1.290 33.006 31.700 0.026 0.000 0.955 382 G N 0.469 109.320 108.800 0.084 0.000 2.179 382 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 382 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 382 G C -0.466 174.491 174.900 0.096 0.000 1.010 382 G CA 0.161 45.319 45.100 0.097 0.000 0.736 382 G HN 0.595 nan 8.290 nan 0.000 0.513 383 L N -0.401 120.890 121.223 0.114 0.000 2.362 383 L HA 0.816 5.156 4.340 0.000 0.000 0.271 383 L C 0.627 177.569 176.870 0.120 0.000 1.002 383 L CA -0.558 54.332 54.840 0.084 0.000 0.818 383 L CB 1.512 43.618 42.059 0.079 0.000 1.298 383 L HN 0.220 nan 8.230 nan 0.000 0.420 384 K N 1.202 121.584 120.400 -0.030 0.000 2.706 384 K HA 0.427 4.747 4.320 0.000 0.000 0.203 384 K C -0.803 175.677 176.600 -0.201 0.000 1.102 384 K CA -0.188 55.945 56.287 -0.256 0.000 1.058 384 K CB 0.511 32.478 32.500 -0.887 0.000 0.779 384 K HN 0.461 nan 8.250 nan 0.000 0.483 385 S N -0.305 115.472 115.700 0.128 0.000 2.536 385 S HA 0.590 5.060 4.470 0.000 0.000 0.271 385 S C -0.731 173.994 174.600 0.209 0.000 1.134 385 S CA -0.745 57.549 58.200 0.155 0.000 0.897 385 S CB 1.391 64.596 63.200 0.008 0.000 1.094 385 S HN 0.245 nan 8.310 nan 0.000 0.473 386 c N 3.174 121.899 118.600 0.208 0.000 2.561 386 c HA 0.805 5.375 4.570 0.000 0.000 0.319 386 c C -0.098 174.035 174.090 0.071 0.000 1.198 386 c CA -0.637 55.746 56.329 0.091 0.000 1.665 386 c CB 0.890 43.415 42.510 0.024 0.000 2.258 386 c HN 0.964 nan 8.230 nan 0.000 0.493 387 M N 1.262 120.885 119.600 0.038 0.000 2.690 387 M HA 0.621 5.101 4.480 0.000 0.000 0.302 387 M C 0.614 176.925 176.300 0.019 0.000 1.234 387 M CA -0.046 55.272 55.300 0.030 0.000 0.853 387 M CB 1.826 34.434 32.600 0.014 0.000 1.748 387 M HN 0.962 nan 8.290 nan 0.000 0.469 388 G N 1.509 110.316 108.800 0.013 0.000 2.248 388 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 388 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 388 G C -1.230 173.686 174.900 0.027 0.000 1.085 388 G CA -0.595 44.508 45.100 0.006 0.000 0.845 388 G HN 0.405 nan 8.290 nan 0.000 0.494 389 L N 0.074 121.331 121.223 0.056 0.000 2.307 389 L HA 0.652 4.992 4.340 0.000 0.000 0.282 389 L C 0.758 177.718 176.870 0.150 0.000 1.051 389 L CA -0.301 54.597 54.840 0.098 0.000 0.804 389 L CB 1.359 43.500 42.059 0.137 0.000 1.197 389 L HN 0.275 nan 8.230 nan 0.000 0.431 390 K N 2.406 122.889 120.400 0.138 0.000 2.210 390 K HA 0.560 4.880 4.320 0.000 0.000 0.236 390 K C -0.609 176.059 176.600 0.114 0.000 1.016 390 K CA -1.101 55.291 56.287 0.175 0.000 0.913 390 K CB 1.061 33.622 32.500 0.102 0.000 1.141 390 K HN 0.231 nan 8.250 nan 0.000 0.462 391 I N 1.736 122.307 120.570 0.002 0.000 2.683 391 I HA -0.034 4.136 4.170 0.000 0.000 0.286 391 I C 1.427 177.536 176.117 -0.014 0.000 1.175 391 I CA 1.250 62.488 61.300 -0.103 0.000 1.429 391 I CB -0.398 37.499 38.000 -0.171 0.000 1.371 391 I HN 1.068 nan 8.210 nan 0.000 0.569 392 G N 5.187 113.986 108.800 -0.002 0.000 2.234 392 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 392 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 392 G C 0.141 175.058 174.900 0.029 0.000 0.997 392 G CA -0.330 44.779 45.100 0.015 0.000 0.623 392 G HN 0.532 nan 8.290 nan 0.000 0.514 393 D N 1.425 121.850 120.400 0.042 0.000 2.382 393 D HA 0.537 5.177 4.640 0.000 0.000 0.245 393 D C 0.284 176.611 176.300 0.044 0.000 1.120 393 D CA 0.846 54.870 54.000 0.041 0.000 0.890 393 D CB 1.168 41.998 40.800 0.050 0.000 1.201 393 D HN 0.133 nan 8.370 nan 0.000 0.433 394 T N 0.851 115.418 114.554 0.020 0.000 2.841 394 T HA 0.498 4.848 4.350 0.000 0.000 0.285 394 T C 0.098 174.778 174.700 -0.032 0.000 0.991 394 T CA -0.783 61.323 62.100 0.009 0.000 0.966 394 T CB 1.354 70.225 68.868 0.006 0.000 0.962 394 T HN 0.213 nan 8.240 nan 0.000 0.438 395 V N 0.214 120.093 119.914 -0.059 0.000 3.096 395 V HA 0.998 5.118 4.120 0.000 0.000 0.319 395 V C -0.214 175.737 176.094 -0.237 0.000 1.103 395 V CA -0.842 61.349 62.300 -0.181 0.000 1.016 395 V CB 2.005 33.686 31.823 -0.236 0.000 1.090 395 V HN 0.804 nan 8.190 nan 0.000 0.449 396 S N 0.468 115.895 115.700 -0.454 0.000 2.572 396 S HA 0.819 5.289 4.470 0.000 0.000 0.274 396 S C -1.501 172.777 174.600 -0.537 0.000 1.150 396 S CA -0.416 57.592 58.200 -0.320 0.000 0.944 396 S CB 0.888 63.997 63.200 -0.152 0.000 1.071 396 S HN 0.627 nan 8.310 nan 0.000 0.479 397 F N 1.652 121.612 119.950 0.017 0.000 2.561 397 F HA 0.678 5.205 4.527 0.000 0.000 0.321 397 F C 0.576 176.379 175.800 0.005 0.000 1.065 397 F CA -0.825 57.195 58.000 0.034 0.000 0.934 397 F CB 2.188 41.239 39.000 0.084 0.000 1.215 397 F HN 0.452 nan 8.300 nan 0.000 0.471 398 S N 2.288 118.088 115.700 0.166 0.000 2.640 398 S HA 0.705 5.175 4.470 0.000 0.000 0.320 398 S C -1.015 173.494 174.600 -0.152 0.000 1.097 398 S CA -0.412 57.778 58.200 -0.017 0.000 1.092 398 S CB -0.086 63.095 63.200 -0.031 0.000 0.988 398 S HN 0.416 nan 8.310 nan 0.000 0.470 399 I N 3.785 124.086 120.570 -0.448 0.000 2.392 399 I HA 0.506 4.676 4.170 0.000 0.000 0.295 399 I C 0.258 175.846 176.117 -0.881 0.000 0.985 399 I CA -0.296 60.539 61.300 -0.776 0.000 1.221 399 I CB 1.595 39.036 38.000 -0.930 0.000 1.366 399 I HN 0.591 nan 8.210 nan 0.000 0.467 400 E N 4.445 124.290 120.200 -0.592 0.000 2.199 400 E HA 0.810 5.160 4.350 0.000 0.000 0.269 400 E C -1.491 174.970 176.600 -0.232 0.000 0.899 400 E CA -0.979 55.216 56.400 -0.342 0.000 0.772 400 E CB 1.602 31.179 29.700 -0.205 0.000 1.155 400 E HN 0.741 nan 8.360 nan 0.000 0.408 401 A N 4.847 127.649 122.820 -0.029 0.000 2.319 401 A HA 0.440 4.760 4.320 0.000 0.000 0.310 401 A C -0.932 176.678 177.584 0.042 0.000 1.152 401 A CA -0.730 51.328 52.037 0.035 0.000 0.783 401 A CB 1.047 20.183 19.000 0.226 0.000 1.184 401 A HN 0.552 nan 8.150 nan 0.000 0.474 402 K N 2.629 123.033 120.400 0.007 0.000 2.244 402 K HA 0.562 4.882 4.320 0.000 0.000 0.260 402 K C -1.188 175.439 176.600 0.044 0.000 0.951 402 K CA -0.439 55.863 56.287 0.025 0.000 0.826 402 K CB 1.794 34.293 32.500 -0.001 0.000 1.108 402 K HN 0.530 nan 8.250 nan 0.000 0.433 403 V N 4.730 124.694 119.914 0.083 0.000 2.567 403 V HA 0.325 4.445 4.120 0.000 0.000 0.289 403 V C -0.320 175.779 176.094 0.008 0.000 1.049 403 V CA -0.631 61.720 62.300 0.084 0.000 0.969 403 V CB 1.245 33.189 31.823 0.201 0.000 0.995 403 V HN 0.810 nan 8.190 nan 0.000 0.471 404 R N 5.267 125.745 120.500 -0.037 0.000 2.248 404 R HA 0.523 4.863 4.340 0.000 0.000 0.337 404 R C 0.730 176.980 176.300 -0.083 0.000 1.106 404 R CA 0.853 56.922 56.100 -0.051 0.000 0.959 404 R CB -0.099 30.170 30.300 -0.052 0.000 1.075 404 R HN 1.305 nan 8.270 nan 0.000 0.480 405 G N 2.636 111.400 108.800 -0.060 0.000 2.566 405 G HA2 -0.353 3.607 3.960 0.000 0.000 0.280 405 G HA3 -0.353 3.607 3.960 0.000 0.000 0.280 405 G C -0.755 174.076 174.900 -0.115 0.000 1.225 405 G CA 0.051 45.110 45.100 -0.070 0.000 0.966 405 G HN 0.770 nan 8.290 nan 0.000 0.560 406 c N 3.513 122.034 118.600 -0.133 0.000 2.344 406 c HA 0.767 5.337 4.570 0.000 0.000 0.326 406 c C -1.899 172.056 174.090 -0.224 0.000 1.201 406 c CA -0.752 55.472 56.329 -0.175 0.000 1.410 406 c CB 0.489 42.948 42.510 -0.085 0.000 2.070 406 c HN 0.821 nan 8.230 nan 0.000 0.445 407 P HA 0.344 nan 4.420 nan 0.000 0.286 407 P C 0.001 177.189 177.300 -0.187 0.000 1.261 407 P CA -0.110 62.804 63.100 -0.310 0.000 0.821 407 P CB 1.036 32.458 31.700 -0.464 0.000 1.013 408 Q N 0.242 119.983 119.800 -0.098 0.000 2.472 408 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 408 Q C 1.417 177.417 176.000 -0.000 0.000 0.958 408 Q CA 0.562 56.342 55.803 -0.038 0.000 0.932 408 Q CB 0.220 28.939 28.738 -0.030 0.000 1.007 408 Q HN 0.513 nan 8.270 nan 0.000 0.508 409 E N 0.938 121.139 120.200 0.002 0.000 2.085 409 E HA -0.205 4.145 4.350 0.000 0.000 0.194 409 E C 0.821 177.504 176.600 0.139 0.000 0.994 409 E CA 0.864 57.303 56.400 0.065 0.000 0.801 409 E CB 0.185 29.933 29.700 0.080 0.000 0.743 409 E HN 0.173 nan 8.360 nan 0.000 0.453 410 K N -0.909 119.645 120.400 0.256 0.000 3.443 410 K HA -0.186 4.134 4.320 0.000 0.000 0.323 410 K C 0.061 176.821 176.600 0.267 0.000 0.757 410 K CA 1.604 58.089 56.287 0.329 0.000 1.417 410 K CB -0.978 31.606 32.500 0.140 0.000 1.338 410 K HN 0.291 nan 8.250 nan 0.000 0.459 411 E N 0.527 120.831 120.200 0.174 0.000 2.278 411 E HA 0.432 4.782 4.350 0.000 0.000 0.272 411 E C -0.835 175.807 176.600 0.069 0.000 0.890 411 E CA -0.480 55.942 56.400 0.037 0.000 0.770 411 E CB 2.367 32.065 29.700 -0.004 0.000 1.212 411 E HN 0.061 nan 8.360 nan 0.000 0.415 412 K N 0.664 121.077 120.400 0.022 0.000 2.522 412 K HA 0.624 4.944 4.320 0.000 0.000 0.275 412 K C -1.174 175.436 176.600 0.016 0.000 1.006 412 K CA -0.906 55.426 56.287 0.075 0.000 0.890 412 K CB 2.246 34.867 32.500 0.202 0.000 1.475 412 K HN 0.561 nan 8.250 nan 0.000 0.441 413 S N 0.258 115.990 115.700 0.054 0.000 2.533 413 S HA 0.746 5.216 4.470 0.000 0.000 0.271 413 S C -0.998 173.658 174.600 0.093 0.000 1.143 413 S CA -1.000 57.188 58.200 -0.020 0.000 0.891 413 S CB 0.720 63.863 63.200 -0.095 0.000 1.105 413 S HN 0.571 nan 8.310 nan 0.000 0.468 414 F N -0.957 118.984 119.950 -0.015 0.000 2.664 414 F HA 0.942 5.469 4.527 0.000 0.000 0.329 414 F C -0.783 175.021 175.800 0.006 0.000 1.090 414 F CA -0.937 57.069 58.000 0.009 0.000 0.978 414 F CB 1.289 40.308 39.000 0.032 0.000 1.378 414 F HN 0.495 nan 8.300 nan 0.000 0.495 415 T N 2.327 117.022 114.554 0.235 0.000 2.840 415 T HA 0.533 4.883 4.350 0.000 0.000 0.287 415 T C -0.592 174.244 174.700 0.226 0.000 0.991 415 T CA -0.343 61.822 62.100 0.108 0.000 0.964 415 T CB 1.004 69.910 68.868 0.064 0.000 0.954 415 T HN 0.518 nan 8.240 nan 0.000 0.438 416 I N 3.620 124.308 120.570 0.197 0.000 2.312 416 I HA 0.437 4.607 4.170 0.000 0.000 0.291 416 I C 0.282 176.445 176.117 0.078 0.000 1.031 416 I CA -0.454 60.964 61.300 0.197 0.000 1.293 416 I CB 0.793 38.962 38.000 0.282 0.000 1.403 416 I HN 0.285 nan 8.210 nan 0.000 0.484 417 K N 8.734 129.154 120.400 0.033 0.000 2.443 417 K HA 0.543 4.863 4.320 0.000 0.000 0.252 417 K C -2.858 173.711 176.600 -0.052 0.000 0.933 417 K CA -1.772 54.518 56.287 0.005 0.000 0.792 417 K CB 2.690 35.213 32.500 0.038 0.000 1.185 417 K HN 0.114 nan 8.250 nan 0.000 0.425 418 P HA 0.067 nan 4.420 nan 0.000 0.279 418 P C -0.624 176.711 177.300 0.060 0.000 1.239 418 P CA -0.577 62.433 63.100 -0.151 0.000 0.789 418 P CB 0.873 32.252 31.700 -0.534 0.000 0.933 419 V N 3.206 123.159 119.914 0.066 0.000 2.529 419 V HA 0.273 4.393 4.120 0.000 0.000 0.292 419 V C 1.728 177.971 176.094 0.249 0.000 1.028 419 V CA 1.858 64.228 62.300 0.118 0.000 1.074 419 V CB -0.483 31.374 31.823 0.057 0.000 0.958 419 V HN 1.043 nan 8.190 nan 0.000 0.481 420 G N 4.538 113.450 108.800 0.186 0.000 2.225 420 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 420 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 420 G C -0.097 174.859 174.900 0.093 0.000 0.988 420 G CA -0.160 45.017 45.100 0.128 0.000 0.625 420 G HN 0.507 nan 8.290 nan 0.000 0.527 421 F N 1.169 121.136 119.950 0.028 0.000 2.404 421 F HA 0.581 5.108 4.527 0.000 0.000 0.339 421 F C 1.527 177.341 175.800 0.024 0.000 1.105 421 F CA -0.558 57.460 58.000 0.030 0.000 1.087 421 F CB 1.560 40.580 39.000 0.034 0.000 1.143 421 F HN -0.094 nan 8.300 nan 0.000 0.491 422 K N 0.423 120.915 120.400 0.153 0.000 2.296 422 K HA -0.029 4.291 4.320 0.000 0.000 0.200 422 K C -0.232 176.439 176.600 0.118 0.000 1.048 422 K CA 0.565 56.914 56.287 0.104 0.000 0.966 422 K CB -0.126 32.406 32.500 0.054 0.000 0.754 422 K HN 0.624 nan 8.250 nan 0.000 0.466 423 D N 0.685 121.190 120.400 0.175 0.000 2.357 423 D HA 0.135 4.775 4.640 0.000 0.000 0.242 423 D C 0.059 176.419 176.300 0.100 0.000 1.153 423 D CA 0.198 54.279 54.000 0.135 0.000 0.918 423 D CB 1.016 41.917 40.800 0.169 0.000 1.181 423 D HN 0.084 nan 8.370 nan 0.000 0.435 424 S N 0.018 115.752 115.700 0.056 0.000 2.611 424 S HA 0.522 4.992 4.470 0.000 0.000 0.268 424 S C -1.932 172.676 174.600 0.013 0.000 1.156 424 S CA -1.114 57.105 58.200 0.032 0.000 0.817 424 S CB 0.817 64.037 63.200 0.032 0.000 1.122 424 S HN 0.337 nan 8.310 nan 0.000 0.466 425 L N 1.494 122.720 121.223 0.005 0.000 2.298 425 L HA 0.653 4.993 4.340 0.000 0.000 0.284 425 L C -1.133 175.679 176.870 -0.096 0.000 1.013 425 L CA -0.893 53.930 54.840 -0.028 0.000 0.824 425 L CB 0.635 42.703 42.059 0.015 0.000 1.221 425 L HN 0.790 nan 8.230 nan 0.000 0.418 426 I N 6.143 126.630 120.570 -0.138 0.000 2.337 426 I HA 0.244 4.414 4.170 0.000 0.000 0.291 426 I C -0.517 175.390 176.117 -0.350 0.000 1.046 426 I CA -0.569 60.600 61.300 -0.217 0.000 1.324 426 I CB 1.213 39.123 38.000 -0.151 0.000 1.409 426 I HN 0.289 nan 8.210 nan 0.000 0.494 427 V N 7.082 126.629 119.914 -0.611 0.000 2.333 427 V HA 0.210 4.330 4.120 0.000 0.000 0.274 427 V C 0.039 175.750 176.094 -0.639 0.000 1.028 427 V CA -0.679 61.158 62.300 -0.772 0.000 0.851 427 V CB 0.966 32.037 31.823 -1.253 0.000 1.000 427 V HN 0.681 nan 8.190 nan 0.000 0.456 428 Q N 3.596 123.155 119.800 -0.401 0.000 2.314 428 Q HA 0.505 4.845 4.340 0.000 0.000 0.257 428 Q C -0.819 175.019 176.000 -0.271 0.000 0.975 428 Q CA -0.367 55.269 55.803 -0.279 0.000 0.933 428 Q CB 2.028 30.643 28.738 -0.204 0.000 1.195 428 Q HN 0.609 nan 8.270 nan 0.000 0.426 429 V N 2.910 122.675 119.914 -0.248 0.000 2.398 429 V HA 0.394 4.514 4.120 0.000 0.000 0.286 429 V C 0.035 175.832 176.094 -0.496 0.000 1.026 429 V CA -0.511 61.586 62.300 -0.340 0.000 0.868 429 V CB 1.767 33.423 31.823 -0.278 0.000 0.982 429 V HN 0.742 nan 8.190 nan 0.000 0.443 430 T N 4.885 119.129 114.554 -0.518 0.000 2.885 430 T HA 0.656 5.006 4.350 0.000 0.000 0.285 430 T C -0.744 173.610 174.700 -0.577 0.000 1.019 430 T CA -0.149 61.678 62.100 -0.456 0.000 1.010 430 T CB 1.102 69.842 68.868 -0.213 0.000 1.022 430 T HN 0.342 nan 8.240 nan 0.000 0.466 431 F N 1.874 121.816 119.950 -0.013 0.000 2.325 431 F HA 0.303 4.830 4.527 0.000 0.000 0.369 431 F C 0.412 176.198 175.800 -0.023 0.000 1.095 431 F CA -1.119 56.872 58.000 -0.015 0.000 1.082 431 F CB 0.820 39.814 39.000 -0.010 0.000 1.289 431 F HN 0.444 nan 8.300 nan 0.000 0.462 432 D N 2.642 123.105 120.400 0.105 0.000 2.422 432 D HA 0.207 4.847 4.640 0.000 0.000 0.227 432 D C 0.142 176.467 176.300 0.042 0.000 1.190 432 D CA -0.005 54.021 54.000 0.044 0.000 0.905 432 D CB 0.530 41.329 40.800 -0.001 0.000 1.034 432 D HN 0.539 nan 8.370 nan 0.000 0.507 433 c N 3.005 121.626 118.600 0.036 0.000 3.070 433 c HA 0.273 4.843 4.570 0.000 0.000 0.280 433 c C 0.274 174.351 174.090 -0.022 0.000 1.264 433 c CA -0.390 55.944 56.329 0.010 0.000 1.690 433 c CB -0.634 41.881 42.510 0.009 0.000 2.049 433 c HN 0.559 nan 8.230 nan 0.000 0.636 434 D N -0.461 119.923 120.400 -0.026 0.000 2.494 434 D HA 0.454 5.094 4.640 0.000 0.000 0.259 434 D C -0.443 175.825 176.300 -0.054 0.000 1.109 434 D CA -0.186 53.782 54.000 -0.052 0.000 1.040 434 D CB 0.823 41.596 40.800 -0.046 0.000 1.175 434 D HN 0.171 nan 8.370 nan 0.000 0.584 435 c N 0.025 118.578 118.600 -0.078 0.000 2.454 435 c HA 0.648 5.218 4.570 0.000 0.000 0.336 435 c C 1.834 175.896 174.090 -0.047 0.000 1.189 435 c CA -0.587 55.704 56.329 -0.063 0.000 1.877 435 c CB 0.935 43.379 42.510 -0.110 0.000 2.348 435 c HN 0.760 nan 8.230 nan 0.000 0.508 436 A N 0.605 123.413 122.820 -0.021 0.000 1.972 436 A HA -0.173 4.147 4.320 0.000 0.000 0.219 436 A C 1.945 179.518 177.584 -0.018 0.000 1.169 436 A CA 2.278 54.307 52.037 -0.013 0.000 0.635 436 A CB -0.909 18.093 19.000 0.004 0.000 0.810 436 A HN 1.164 nan 8.150 nan 0.000 0.446 437 c N -1.412 117.174 118.600 -0.023 0.000 2.472 437 c HA 0.032 4.602 4.570 0.000 0.000 0.278 437 c C 2.294 176.350 174.090 -0.058 0.000 1.447 437 c CA 0.593 56.905 56.329 -0.029 0.000 1.773 437 c CB -1.660 40.839 42.510 -0.019 0.000 1.793 437 c HN 0.637 nan 8.230 nan 0.000 0.544 438 Q N 1.552 121.306 119.800 -0.075 0.000 2.224 438 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 438 Q C 2.644 178.616 176.000 -0.047 0.000 0.970 438 Q CA 1.529 57.285 55.803 -0.080 0.000 0.865 438 Q CB -0.268 28.415 28.738 -0.091 0.000 0.922 438 Q HN 0.849 nan 8.270 nan 0.000 0.445 439 A N 0.989 123.789 122.820 -0.032 0.000 1.940 439 A HA -0.181 4.139 4.320 0.000 0.000 0.219 439 A C 1.089 178.667 177.584 -0.009 0.000 1.176 439 A CA 1.057 53.084 52.037 -0.018 0.000 0.631 439 A CB -0.172 18.821 19.000 -0.012 0.000 0.814 439 A HN 0.223 nan 8.150 nan 0.000 0.446 440 Q N -0.120 119.675 119.800 -0.008 0.000 2.844 440 Q HA 0.587 4.927 4.340 0.000 0.000 0.235 440 Q C 0.978 176.982 176.000 0.006 0.000 1.336 440 Q CA 0.404 56.210 55.803 0.005 0.000 1.026 440 Q CB 0.454 29.200 28.738 0.013 0.000 1.513 440 Q HN 0.498 nan 8.270 nan 0.000 0.577 441 A N 2.139 124.964 122.820 0.008 0.000 1.872 441 A HA -0.106 4.214 4.320 0.000 0.000 0.214 441 A C 0.275 177.891 177.584 0.052 0.000 1.187 441 A CA 0.465 52.509 52.037 0.012 0.000 0.614 441 A CB -0.011 18.994 19.000 0.008 0.000 0.826 441 A HN 0.721 nan 8.150 nan 0.000 0.442 442 E N -1.520 118.716 120.200 0.060 0.000 2.414 442 E HA -0.160 4.190 4.350 0.000 0.000 0.173 442 E C -1.923 174.735 176.600 0.097 0.000 1.551 442 E CA 0.206 56.657 56.400 0.085 0.000 0.661 442 E CB -1.282 28.493 29.700 0.125 0.000 1.108 442 E HN 0.401 nan 8.360 nan 0.000 0.365 443 P HA -0.199 nan 4.420 nan 0.000 0.218 443 P C 0.259 177.605 177.300 0.077 0.000 1.152 443 P CA 1.330 64.468 63.100 0.063 0.000 0.857 443 P CB 0.155 31.882 31.700 0.044 0.000 0.787 444 N N -0.885 117.866 118.700 0.084 0.000 2.483 444 N HA -0.004 4.736 4.740 0.000 0.000 0.264 444 N C 1.406 176.987 175.510 0.118 0.000 1.197 444 N CA 0.363 53.467 53.050 0.091 0.000 0.927 444 N CB 0.235 38.786 38.487 0.106 0.000 1.065 444 N HN 0.117 nan 8.380 nan 0.000 0.461 445 S N 2.501 118.256 115.700 0.092 0.000 2.344 445 S HA -0.246 4.224 4.470 0.000 0.000 0.217 445 S C 0.995 175.657 174.600 0.104 0.000 1.033 445 S CA 1.820 60.078 58.200 0.098 0.000 1.017 445 S CB -0.476 62.759 63.200 0.059 0.000 0.941 445 S HN 0.873 nan 8.310 nan 0.000 0.430 446 H N 0.470 119.506 119.070 -0.058 0.000 4.884 446 H HA -0.230 4.326 4.556 0.000 0.000 0.061 446 H C 1.759 177.006 175.328 -0.135 0.000 0.590 446 H CA 2.157 58.139 56.048 -0.111 0.000 0.961 446 H CB -1.159 28.499 29.762 -0.174 0.000 0.443 446 H HN 0.425 nan 8.280 nan 0.000 0.794 447 R N -0.637 119.846 120.500 -0.029 0.000 2.175 447 R HA 0.211 4.551 4.340 0.000 0.000 0.202 447 R C 2.206 178.506 176.300 0.001 0.000 1.018 447 R CA 0.937 56.998 56.100 -0.064 0.000 1.029 447 R CB 0.246 30.424 30.300 -0.204 0.000 0.959 447 R HN 0.374 nan 8.270 nan 0.000 0.480 448 c N 0.631 119.252 118.600 0.036 0.000 2.541 448 c HA 0.085 4.655 4.570 0.000 0.000 0.282 448 c C 0.615 174.720 174.090 0.024 0.000 1.263 448 c CA -0.079 56.281 56.329 0.052 0.000 1.709 448 c CB -0.662 41.895 42.510 0.079 0.000 2.097 448 c HN 0.557 nan 8.230 nan 0.000 0.480 449 N N 1.540 120.248 118.700 0.014 0.000 2.725 449 N HA -0.139 4.601 4.740 0.000 0.000 0.249 449 N C -0.473 175.039 175.510 0.003 0.000 1.103 449 N CA 0.942 53.990 53.050 -0.004 0.000 0.707 449 N CB -1.676 36.796 38.487 -0.024 0.000 1.043 449 N HN 0.654 nan 8.380 nan 0.000 0.553 450 N N -0.348 118.360 118.700 0.014 0.000 2.291 450 N HA 0.290 5.030 4.740 0.000 0.000 0.244 450 N C 1.018 176.538 175.510 0.016 0.000 1.216 450 N CA 0.640 53.698 53.050 0.014 0.000 0.879 450 N CB 0.632 39.130 38.487 0.019 0.000 1.167 450 N HN 0.449 nan 8.380 nan 0.000 0.515 451 G N 1.153 109.963 108.800 0.016 0.000 2.198 451 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 451 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 451 G C 0.788 175.702 174.900 0.024 0.000 1.042 451 G CA 0.380 45.491 45.100 0.017 0.000 0.791 451 G HN 0.287 nan 8.290 nan 0.000 0.502 452 N N 0.640 119.360 118.700 0.033 0.000 2.176 452 N HA 0.425 5.165 4.740 0.000 0.000 0.187 452 N C 1.439 176.976 175.510 0.046 0.000 1.043 452 N CA 2.134 55.209 53.050 0.042 0.000 0.851 452 N CB -0.307 38.213 38.487 0.056 0.000 1.018 452 N HN 1.825 nan 8.380 nan 0.000 0.436 453 G N 0.133 108.968 108.800 0.058 0.000 2.788 453 G HA2 0.232 4.192 3.960 0.000 0.000 0.686 453 G HA3 0.232 4.192 3.960 0.000 0.000 0.686 453 G C -0.380 174.570 174.900 0.084 0.000 1.147 453 G CA 0.013 45.150 45.100 0.062 0.000 0.755 453 G HN 1.076 nan 8.290 nan 0.000 0.634 454 T N -2.266 112.348 114.554 0.100 0.000 0.541 454 T HA 0.247 4.597 4.350 0.000 0.000 0.774 454 T C -0.513 174.318 174.700 0.219 0.000 0.992 454 T CA 1.086 63.259 62.100 0.120 0.000 4.077 454 T CB -0.705 68.200 68.868 0.063 0.000 2.303 454 T HN 2.323 nan 8.240 nan 0.000 0.398 455 F N 2.353 122.317 119.950 0.022 0.000 3.287 455 F HA 0.498 5.025 4.527 0.000 0.000 0.379 455 F C -0.645 175.166 175.800 0.018 0.000 1.268 455 F CA -0.166 57.850 58.000 0.027 0.000 1.220 455 F CB 1.165 40.184 39.000 0.032 0.000 1.687 455 F HN 0.990 nan 8.300 nan 0.000 0.648 456 E N 3.204 123.174 120.200 -0.383 0.000 2.248 456 E HA 0.523 4.873 4.350 0.000 0.000 0.267 456 E C -0.032 176.351 176.600 -0.361 0.000 0.877 456 E CA -1.014 55.206 56.400 -0.299 0.000 0.759 456 E CB 1.422 31.020 29.700 -0.169 0.000 1.182 456 E HN 0.700 nan 8.360 nan 0.000 0.418 457 c N 2.746 121.205 118.600 -0.235 0.000 4.331 457 c HA -0.066 4.504 4.570 0.000 0.000 0.293 457 c C 1.235 175.321 174.090 -0.006 0.000 1.436 457 c CA 0.552 56.852 56.329 -0.048 0.000 1.993 457 c CB -2.529 39.971 42.510 -0.016 0.000 1.266 457 c HN 1.545 nan 8.230 nan 0.000 0.795 458 G N -1.529 107.038 108.800 -0.388 0.000 2.401 458 G HA2 0.194 4.154 3.960 0.000 0.000 0.283 458 G HA3 0.194 4.154 3.960 0.000 0.000 0.283 458 G C -0.493 174.301 174.900 -0.177 0.000 1.117 458 G CA 0.470 45.394 45.100 -0.294 0.000 1.051 458 G HN 2.174 nan 8.290 nan 0.000 0.510 459 V N -0.289 119.347 119.914 -0.463 0.000 3.177 459 V HA 0.598 4.718 4.120 0.000 0.000 0.287 459 V C 0.529 176.656 176.094 0.056 0.000 1.465 459 V CA -0.243 62.044 62.300 -0.021 0.000 1.020 459 V CB 1.513 33.402 31.823 0.110 0.000 1.152 459 V HN 0.808 nan 8.190 nan 0.000 0.448 460 c N 3.863 122.579 118.600 0.193 0.000 2.574 460 c HA 0.610 5.180 4.570 0.000 0.000 0.335 460 c C 1.114 175.264 174.090 0.100 0.000 1.493 460 c CA -0.628 55.814 56.329 0.188 0.000 2.217 460 c CB 0.489 43.100 42.510 0.168 0.000 2.056 460 c HN 0.942 nan 8.230 nan 0.000 0.607 461 R N 0.000 120.550 120.500 0.084 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.130 56.100 0.051 0.000 0.921 461 R CB 0.000 30.327 30.300 0.044 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535