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 1kj8_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLLGTALRPA ATRVMLLGSG ELGKEVAIEC QRLGVEVIAV DRYADAPAMH DATA SEQUENCE VAHRSHVINM LDGDALRRVV ELEKPHYIVP EIEAIATDML IQLEEEGLNV DATA SEQUENCE VPCARATKLT MNREGIRRLA AEELQLPTST YRFADSESLF REAVADIGYP DATA SEQUENCE CIVKPVMSSS GKGQTFIRSA EQLAQAWKYA QXXXXXXXGR VIVEGVVKFD DATA SEQUENCE FEITLLTVSA VDGVHFCAPV GHRQEDGDYR ESWQPQQMSP LALERAQEIA DATA SEQUENCE RKVVLALGGY GLFGVELFVC GDEVIFSEVS PRPHDTGMVT LISQDLSEFA DATA SEQUENCE LHVRAFLGLP VGGIRQYGPA ASAVILPQLT SQNVTFDNVQ NAVGADLQIR DATA SEQUENCE LFGKPEIDGS RRLGVALATA ESVVDAIERA KHAAGQVKVQ G 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.711 174.700 0.019 0.000 1.109 2 T CA 0.000 62.121 62.100 0.036 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 L N 4.574 125.810 121.223 0.022 0.000 2.325 3 L HA 0.799 5.139 4.340 0.001 0.000 0.281 3 L C -1.555 175.312 176.870 -0.005 0.000 1.004 3 L CA -0.558 54.285 54.840 0.004 0.000 0.823 3 L CB 0.956 43.015 42.059 0.001 0.000 1.236 3 L HN 0.652 nan 8.230 nan 0.000 0.415 4 L N 4.951 126.165 121.223 -0.014 0.000 2.329 4 L HA 0.757 5.097 4.340 0.001 0.000 0.279 4 L C 0.816 177.668 176.870 -0.030 0.000 1.014 4 L CA -0.641 54.185 54.840 -0.023 0.000 0.814 4 L CB 1.724 43.773 42.059 -0.017 0.000 1.257 4 L HN 0.766 nan 8.230 nan 0.000 0.424 5 G N 1.079 109.852 108.800 -0.046 0.000 2.510 5 G HA2 0.452 4.413 3.960 0.001 0.000 0.280 5 G HA3 0.452 4.413 3.960 0.001 0.000 0.280 5 G C -0.606 174.280 174.900 -0.023 0.000 1.386 5 G CA -0.271 44.809 45.100 -0.034 0.000 1.047 5 G HN 0.451 nan 8.290 nan 0.000 0.527 6 T N 0.676 115.218 114.554 -0.019 0.000 2.771 6 T HA 0.568 4.919 4.350 0.001 0.000 0.281 6 T C 0.565 175.244 174.700 -0.036 0.000 0.982 6 T CA 0.060 62.151 62.100 -0.016 0.000 0.978 6 T CB 1.182 70.045 68.868 -0.008 0.000 0.930 6 T HN 0.829 nan 8.240 nan 0.000 0.447 7 A N 3.499 126.288 122.820 -0.053 0.000 2.561 7 A HA 0.413 4.734 4.320 0.001 0.000 0.234 7 A C 1.304 178.801 177.584 -0.146 0.000 1.055 7 A CA 0.159 52.100 52.037 -0.160 0.000 0.756 7 A CB -0.629 18.203 19.000 -0.279 0.000 0.986 7 A HN 1.168 nan 8.150 nan 0.000 0.505 8 L N -0.919 120.198 121.223 -0.177 0.000 4.800 8 L HA -0.188 4.152 4.340 0.001 0.000 0.400 8 L C 0.604 177.451 176.870 -0.039 0.000 0.857 8 L CA 0.926 55.709 54.840 -0.094 0.000 1.908 8 L CB -1.214 40.814 42.059 -0.052 0.000 1.598 8 L HN 0.788 nan 8.230 nan 0.000 0.593 9 R N 0.336 120.816 120.500 -0.033 0.000 2.573 9 R HA 0.408 4.748 4.340 0.001 0.000 0.272 9 R C -1.347 174.950 176.300 -0.004 0.000 1.009 9 R CA -2.224 53.868 56.100 -0.013 0.000 1.059 9 R CB -0.105 30.190 30.300 -0.009 0.000 1.112 9 R HN -0.238 nan 8.270 nan 0.000 0.517 10 P HA -0.130 nan 4.420 nan 0.000 0.216 10 P C 0.538 177.852 177.300 0.024 0.000 1.150 10 P CA 1.511 64.618 63.100 0.013 0.000 0.843 10 P CB 0.150 31.856 31.700 0.011 0.000 0.787 11 A N -1.127 121.701 122.820 0.014 0.000 2.302 11 A HA 0.461 4.781 4.320 0.001 0.000 0.219 11 A C 1.043 178.628 177.584 0.003 0.000 1.243 11 A CA 0.056 52.102 52.037 0.015 0.000 0.856 11 A CB -1.136 17.866 19.000 0.002 0.000 0.893 11 A HN 0.230 nan 8.150 nan 0.000 0.491 12 A N 0.172 122.999 122.820 0.012 0.000 2.561 12 A HA 0.383 4.704 4.320 0.001 0.000 0.234 12 A C 0.590 178.168 177.584 -0.010 0.000 1.055 12 A CA 0.637 52.673 52.037 -0.002 0.000 0.756 12 A CB -0.226 18.768 19.000 -0.010 0.000 0.986 12 A HN 0.337 nan 8.150 nan 0.000 0.505 13 T N 3.540 118.048 114.554 -0.077 0.000 2.743 13 T HA 0.416 4.767 4.350 0.001 0.000 0.293 13 T C 0.183 174.957 174.700 0.124 0.000 0.945 13 T CA -0.046 61.939 62.100 -0.192 0.000 1.030 13 T CB 0.288 69.101 68.868 -0.092 0.000 0.912 13 T HN 0.599 nan 8.240 nan 0.000 0.483 14 R N 2.231 123.026 120.500 0.491 0.000 2.338 14 R HA 0.617 4.958 4.340 0.001 0.000 0.317 14 R C -1.077 175.449 176.300 0.376 0.000 0.968 14 R CA -0.694 55.640 56.100 0.391 0.000 0.849 14 R CB 1.640 32.100 30.300 0.268 0.000 1.128 14 R HN 0.351 nan 8.270 nan 0.000 0.448 15 V N 4.778 124.849 119.914 0.261 0.000 2.448 15 V HA 0.360 4.480 4.120 0.001 0.000 0.295 15 V C -0.200 175.972 176.094 0.130 0.000 1.025 15 V CA -0.669 61.760 62.300 0.216 0.000 0.859 15 V CB 1.728 33.674 31.823 0.206 0.000 0.988 15 V HN 0.729 nan 8.190 nan 0.000 0.431 16 M N 6.462 126.110 119.600 0.080 0.000 2.114 16 M HA 0.566 5.046 4.480 0.001 0.000 0.332 16 M C -1.549 174.767 176.300 0.027 0.000 1.014 16 M CA -0.477 54.856 55.300 0.056 0.000 0.956 16 M CB 0.991 33.614 32.600 0.038 0.000 1.551 16 M HN 0.518 nan 8.290 nan 0.000 0.427 17 L N 6.247 127.491 121.223 0.035 0.000 2.290 17 L HA 0.376 4.717 4.340 0.001 0.000 0.284 17 L C -0.804 176.072 176.870 0.010 0.000 1.078 17 L CA -0.331 54.521 54.840 0.020 0.000 0.815 17 L CB 1.058 43.130 42.059 0.022 0.000 1.162 17 L HN 0.719 nan 8.230 nan 0.000 0.435 18 L N 4.598 125.822 121.223 0.002 0.000 2.360 18 L HA 0.625 4.965 4.340 0.001 0.000 0.265 18 L C 0.295 177.162 176.870 -0.006 0.000 1.066 18 L CA -0.465 54.374 54.840 -0.002 0.000 0.929 18 L CB 0.587 42.643 42.059 -0.005 0.000 1.306 18 L HN 0.837 nan 8.230 nan 0.000 0.434 19 G N 0.998 109.788 108.800 -0.016 0.000 3.187 19 G HA2 -0.093 3.867 3.960 0.001 0.000 0.682 19 G HA3 -0.093 3.867 3.960 0.001 0.000 0.682 19 G C -0.307 174.565 174.900 -0.046 0.000 1.266 19 G CA -0.824 44.261 45.100 -0.026 0.000 0.902 19 G HN 0.330 nan 8.290 nan 0.000 0.589 20 S N 1.150 116.801 115.700 -0.081 0.000 2.661 20 S HA 0.565 5.035 4.470 0.001 0.000 0.245 20 S C 1.196 175.723 174.600 -0.123 0.000 1.117 20 S CA 0.208 58.343 58.200 -0.107 0.000 1.091 20 S CB 0.685 63.800 63.200 -0.142 0.000 0.887 20 S HN 1.351 nan 8.310 nan 0.000 0.491 21 G N 1.971 110.709 108.800 -0.104 0.000 2.508 21 G HA2 0.257 4.218 3.960 0.001 0.000 0.278 21 G HA3 0.257 4.218 3.960 0.001 0.000 0.278 21 G C 0.996 175.736 174.900 -0.266 0.000 1.389 21 G CA -0.386 44.636 45.100 -0.130 0.000 1.050 21 G HN 0.360 nan 8.290 nan 0.000 0.522 22 E N -0.434 119.493 120.200 -0.456 0.000 2.160 22 E HA -0.168 4.183 4.350 0.001 0.000 0.195 22 E C 2.350 178.616 176.600 -0.558 0.000 0.991 22 E CA 0.995 56.941 56.400 -0.755 0.000 0.810 22 E CB -0.403 28.278 29.700 -1.698 0.000 0.742 22 E HN 0.479 nan 8.360 nan 0.000 0.466 23 L N 0.750 121.758 121.223 -0.358 0.000 2.005 23 L HA -0.028 4.313 4.340 0.001 0.000 0.207 23 L C 2.838 179.560 176.870 -0.247 0.000 1.072 23 L CA 1.420 56.124 54.840 -0.226 0.000 0.744 23 L CB -1.019 41.068 42.059 0.047 0.000 0.895 23 L HN 0.258 nan 8.230 nan 0.000 0.433 24 G N -0.086 108.625 108.800 -0.149 0.000 2.432 24 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 24 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 24 G C 1.695 176.507 174.900 -0.146 0.000 1.135 24 G CA 0.688 45.735 45.100 -0.089 0.000 0.767 24 G HN 0.274 nan 8.290 nan 0.000 0.550 25 K N 0.165 120.423 120.400 -0.238 0.000 2.063 25 K HA -0.115 4.206 4.320 0.001 0.000 0.208 25 K C 2.354 178.807 176.600 -0.246 0.000 1.048 25 K CA 1.373 57.524 56.287 -0.226 0.000 0.928 25 K CB -0.041 32.304 32.500 -0.259 0.000 0.713 25 K HN 0.177 nan 8.250 nan 0.000 0.442 26 E N 0.214 120.145 120.200 -0.448 0.000 2.107 26 E HA -0.117 4.233 4.350 0.001 0.000 0.191 26 E C 2.089 178.571 176.600 -0.196 0.000 0.982 26 E CA 0.828 56.930 56.400 -0.498 0.000 0.809 26 E CB -0.036 28.973 29.700 -1.153 0.000 0.756 26 E HN 0.139 nan 8.360 nan 0.000 0.459 27 V N 1.704 121.561 119.914 -0.095 0.000 2.407 27 V HA -0.251 3.870 4.120 0.001 0.000 0.248 27 V C 2.459 178.598 176.094 0.074 0.000 1.055 27 V CA 1.768 64.142 62.300 0.123 0.000 1.049 27 V CB -0.822 31.139 31.823 0.230 0.000 0.662 27 V HN 0.228 nan 8.190 nan 0.000 0.455 28 A N -0.031 122.797 122.820 0.013 0.000 1.877 28 A HA -0.176 4.144 4.320 0.001 0.000 0.216 28 A C 2.192 179.778 177.584 0.003 0.000 1.186 28 A CA 1.908 53.954 52.037 0.015 0.000 0.620 28 A CB -0.550 18.440 19.000 -0.017 0.000 0.822 28 A HN 0.488 nan 8.150 nan 0.000 0.443 29 I N -0.192 120.361 120.570 -0.028 0.000 2.208 29 I HA -0.239 3.932 4.170 0.001 0.000 0.245 29 I C 2.386 178.504 176.117 0.002 0.000 1.097 29 I CA 1.337 62.624 61.300 -0.022 0.000 1.363 29 I CB -0.303 37.673 38.000 -0.040 0.000 1.051 29 I HN 0.328 nan 8.210 nan 0.000 0.413 30 E N 0.105 120.315 120.200 0.016 0.000 2.106 30 E HA -0.177 4.174 4.350 0.001 0.000 0.192 30 E C 2.376 178.976 176.600 -0.000 0.000 0.984 30 E CA 1.154 57.563 56.400 0.015 0.000 0.806 30 E CB -0.462 29.259 29.700 0.035 0.000 0.750 30 E HN 0.541 nan 8.360 nan 0.000 0.458 31 C N 1.273 120.588 119.300 0.026 0.000 2.453 31 C HA -0.081 4.380 4.460 0.001 0.000 0.277 31 C C 2.665 177.686 174.990 0.051 0.000 1.262 31 C CA 0.374 59.415 59.018 0.039 0.000 1.718 31 C CB -0.663 27.140 27.740 0.104 0.000 2.031 31 C HN 0.444 nan 8.230 nan 0.000 0.480 32 Q N 0.643 120.476 119.800 0.056 0.000 2.112 32 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 32 Q C 2.212 178.236 176.000 0.040 0.000 0.987 32 Q CA 1.500 57.339 55.803 0.060 0.000 0.858 32 Q CB -0.499 28.245 28.738 0.009 0.000 0.905 32 Q HN 0.672 nan 8.270 nan 0.000 0.420 33 R N 0.125 120.636 120.500 0.018 0.000 2.249 33 R HA -0.046 4.295 4.340 0.001 0.000 0.230 33 R C 1.649 177.952 176.300 0.005 0.000 1.121 33 R CA 0.616 56.721 56.100 0.009 0.000 0.997 33 R CB -0.025 30.276 30.300 0.002 0.000 0.867 33 R HN 0.213 nan 8.270 nan 0.000 0.465 34 L N -1.071 120.155 121.223 0.005 0.000 2.728 34 L HA 0.288 4.629 4.340 0.001 0.000 0.238 34 L C 0.916 177.793 176.870 0.013 0.000 1.143 34 L CA 0.011 54.848 54.840 -0.005 0.000 0.937 34 L CB 0.837 42.876 42.059 -0.033 0.000 1.225 34 L HN 0.305 nan 8.230 nan 0.000 0.507 35 G N 0.792 109.615 108.800 0.039 0.000 2.153 35 G HA2 -0.253 3.708 3.960 0.001 0.000 0.252 35 G HA3 -0.253 3.708 3.960 0.001 0.000 0.252 35 G C 0.208 175.139 174.900 0.051 0.000 0.994 35 G CA 0.163 45.294 45.100 0.052 0.000 0.698 35 G HN 0.137 nan 8.290 nan 0.000 0.521 36 V N 0.478 120.434 119.914 0.070 0.000 2.583 36 V HA 0.328 4.448 4.120 0.001 0.000 0.287 36 V C 0.932 177.099 176.094 0.121 0.000 1.051 36 V CA -0.303 62.043 62.300 0.076 0.000 1.010 36 V CB 1.720 33.588 31.823 0.076 0.000 0.988 36 V HN 0.455 nan 8.190 nan 0.000 0.478 37 E N 3.480 123.700 120.200 0.034 0.000 2.324 37 E HA 0.320 4.671 4.350 0.001 0.000 0.271 37 E C -1.174 175.525 176.600 0.165 0.000 1.028 37 E CA -0.286 56.071 56.400 -0.072 0.000 0.890 37 E CB 1.013 30.620 29.700 -0.155 0.000 1.004 37 E HN 0.508 nan 8.360 nan 0.000 0.431 38 V N 6.554 126.717 119.914 0.414 0.000 2.409 38 V HA 0.331 4.451 4.120 0.001 0.000 0.291 38 V C -0.309 175.906 176.094 0.201 0.000 1.020 38 V CA -0.722 61.737 62.300 0.266 0.000 0.848 38 V CB 1.277 33.217 31.823 0.195 0.000 0.990 38 V HN 0.562 nan 8.190 nan 0.000 0.430 39 I N 4.393 125.043 120.570 0.133 0.000 2.354 39 I HA 0.634 4.805 4.170 0.001 0.000 0.286 39 I C 0.529 176.686 176.117 0.065 0.000 1.007 39 I CA -0.088 61.269 61.300 0.096 0.000 1.167 39 I CB 1.639 39.718 38.000 0.132 0.000 1.320 39 I HN 0.668 nan 8.210 nan 0.000 0.458 40 A N 6.767 129.596 122.820 0.015 0.000 2.260 40 A HA 0.771 5.092 4.320 0.001 0.000 0.308 40 A C -0.370 177.206 177.584 -0.013 0.000 1.254 40 A CA -0.455 51.579 52.037 -0.004 0.000 0.874 40 A CB 0.495 19.477 19.000 -0.031 0.000 1.153 40 A HN 0.451 nan 8.150 nan 0.000 0.527 41 V N 3.104 123.022 119.914 0.007 0.000 2.581 41 V HA 0.640 4.760 4.120 0.001 0.000 0.303 41 V C -0.261 175.813 176.094 -0.035 0.000 1.041 41 V CA -0.487 61.824 62.300 0.017 0.000 0.907 41 V CB 1.740 33.596 31.823 0.055 0.000 0.994 41 V HN 1.016 nan 8.190 nan 0.000 0.442 42 D N 1.131 121.499 120.400 -0.055 0.000 2.713 42 D HA 0.289 4.930 4.640 0.001 0.000 0.306 42 D C 0.327 176.600 176.300 -0.046 0.000 1.299 42 D CA -0.584 53.361 54.000 -0.092 0.000 0.823 42 D CB 1.933 42.581 40.800 -0.255 0.000 1.353 42 D HN 0.536 nan 8.370 nan 0.000 0.447 43 R N -0.130 120.375 120.500 0.008 0.000 2.317 43 R HA 0.158 4.499 4.340 0.001 0.000 0.208 43 R C 0.025 176.424 176.300 0.165 0.000 0.914 43 R CA 0.257 56.410 56.100 0.088 0.000 1.060 43 R CB -0.199 30.171 30.300 0.116 0.000 1.015 43 R HN 0.346 nan 8.270 nan 0.000 0.498 44 Y N -2.370 117.946 120.300 0.027 0.000 2.562 44 Y HA 0.783 5.332 4.550 -0.002 0.000 0.345 44 Y C -0.830 175.090 175.900 0.034 0.000 1.045 44 Y CA -1.938 56.179 58.100 0.029 0.000 1.028 44 Y CB 1.008 39.485 38.460 0.029 0.000 1.297 44 Y HN -0.021 nan 8.280 nan 0.000 0.463 45 A N 1.737 124.642 122.820 0.143 0.000 2.386 45 A HA 0.452 4.772 4.320 0.001 0.000 0.248 45 A C 0.012 177.651 177.584 0.092 0.000 1.082 45 A CA 0.349 52.417 52.037 0.051 0.000 0.789 45 A CB -0.471 18.572 19.000 0.071 0.000 1.025 45 A HN 0.978 nan 8.150 nan 0.000 0.490 46 D N -1.408 119.005 120.400 0.023 0.000 2.870 46 D HA -0.155 4.486 4.640 0.001 0.000 0.228 46 D C 0.372 176.810 176.300 0.230 0.000 1.147 46 D CA 1.446 55.519 54.000 0.122 0.000 0.757 46 D CB -1.925 38.963 40.800 0.146 0.000 1.091 46 D HN 1.087 nan 8.370 nan 0.000 0.429 47 A N -0.005 122.752 122.820 -0.105 0.000 2.445 47 A HA 0.396 4.717 4.320 0.001 0.000 0.242 47 A C -0.836 176.723 177.584 -0.042 0.000 1.075 47 A CA -0.648 51.250 52.037 -0.232 0.000 0.777 47 A CB 0.391 18.973 19.000 -0.697 0.000 1.013 47 A HN -0.068 nan 8.150 nan 0.000 0.493 48 P HA -0.337 nan 4.420 nan 0.000 0.221 48 P C 1.627 178.812 177.300 -0.190 0.000 1.160 48 P CA 3.094 66.021 63.100 -0.289 0.000 0.933 48 P CB 0.059 31.634 31.700 -0.209 0.000 0.793 49 A N -1.590 121.155 122.820 -0.125 0.000 2.019 49 A HA -0.180 4.140 4.320 0.001 0.000 0.219 49 A C 2.117 179.686 177.584 -0.025 0.000 1.164 49 A CA 1.867 53.854 52.037 -0.083 0.000 0.644 49 A CB -1.373 17.577 19.000 -0.085 0.000 0.805 49 A HN 0.172 nan 8.150 nan 0.000 0.449 50 M N -1.357 118.245 119.600 0.004 0.000 2.296 50 M HA -0.119 4.362 4.480 0.001 0.000 0.265 50 M C 1.817 178.169 176.300 0.085 0.000 1.064 50 M CA 1.157 56.471 55.300 0.023 0.000 1.109 50 M CB -0.670 31.926 32.600 -0.006 0.000 1.396 50 M HN 0.534 nan 8.290 nan 0.000 0.430 51 H N -0.338 118.696 119.070 -0.061 0.000 2.456 51 H HA -0.054 4.502 4.556 0.000 0.000 0.296 51 H C 1.767 177.057 175.328 -0.065 0.000 1.079 51 H CA 1.526 57.546 56.048 -0.047 0.000 1.322 51 H CB 0.216 29.964 29.762 -0.023 0.000 1.388 51 H HN 0.389 nan 8.280 nan 0.000 0.538 52 V N -1.978 117.971 119.914 0.059 0.000 3.319 52 V HA 0.539 4.660 4.120 0.001 0.000 0.317 52 V C 0.803 176.839 176.094 -0.097 0.000 1.411 52 V CA -0.125 62.158 62.300 -0.029 0.000 1.112 52 V CB -0.086 31.717 31.823 -0.033 0.000 1.031 52 V HN 0.225 nan 8.190 nan 0.000 0.448 53 A N -0.300 122.468 122.820 -0.086 0.000 2.256 53 A HA 0.685 5.005 4.320 0.001 0.000 0.318 53 A C 0.773 178.243 177.584 -0.190 0.000 1.103 53 A CA -0.151 51.820 52.037 -0.109 0.000 0.860 53 A CB 0.497 19.477 19.000 -0.034 0.000 1.182 53 A HN 0.465 nan 8.150 nan 0.000 0.501 54 H N -0.095 118.972 119.070 -0.005 0.000 2.363 54 H HA 0.046 4.602 4.556 0.000 0.000 0.301 54 H C 0.975 176.283 175.328 -0.034 0.000 1.074 54 H CA 2.099 58.142 56.048 -0.009 0.000 1.354 54 H CB 0.087 29.854 29.762 0.008 0.000 1.397 54 H HN 0.670 nan 8.280 nan 0.000 0.516 55 R N -0.636 119.896 120.500 0.053 0.000 2.733 55 R HA 0.522 4.863 4.340 0.001 0.000 0.272 55 R C -1.455 174.749 176.300 -0.159 0.000 1.029 55 R CA -0.607 55.454 56.100 -0.065 0.000 0.888 55 R CB 1.565 31.823 30.300 -0.069 0.000 1.251 55 R HN 0.139 nan 8.270 nan 0.000 0.464 56 S N -0.112 115.403 115.700 -0.308 0.000 2.618 56 S HA 0.647 5.118 4.470 0.001 0.000 0.277 56 S C -1.112 173.117 174.600 -0.618 0.000 1.138 56 S CA -0.934 57.067 58.200 -0.331 0.000 0.844 56 S CB 1.900 65.001 63.200 -0.164 0.000 1.127 56 S HN 0.717 nan 8.310 nan 0.000 0.474 57 H N -0.462 118.596 119.070 -0.019 0.000 2.806 57 H HA 0.543 5.100 4.556 0.001 0.000 0.367 57 H C -1.401 173.909 175.328 -0.028 0.000 1.136 57 H CA -0.604 55.434 56.048 -0.018 0.000 1.178 57 H CB 1.939 31.694 29.762 -0.012 0.000 1.718 57 H HN 0.522 nan 8.280 nan 0.000 0.540 58 V N 5.356 125.330 119.914 0.100 0.000 2.347 58 V HA 0.380 4.501 4.120 0.001 0.000 0.280 58 V C 0.463 176.592 176.094 0.057 0.000 1.021 58 V CA -0.404 61.925 62.300 0.048 0.000 0.847 58 V CB 0.571 32.416 31.823 0.037 0.000 0.990 58 V HN 0.610 nan 8.190 nan 0.000 0.444 59 I N 1.504 122.100 120.570 0.043 0.000 3.279 59 I HA 0.654 4.824 4.170 0.001 0.000 0.315 59 I C -0.707 175.427 176.117 0.029 0.000 1.225 59 I CA -1.065 60.254 61.300 0.032 0.000 0.947 59 I CB 2.457 40.467 38.000 0.017 0.000 1.293 59 I HN 0.356 nan 8.210 nan 0.000 0.468 60 N N 2.898 121.611 118.700 0.022 0.000 2.482 60 N HA 0.360 5.101 4.740 0.001 0.000 0.242 60 N C 0.299 175.817 175.510 0.013 0.000 1.100 60 N CA -0.344 52.718 53.050 0.021 0.000 0.946 60 N CB 0.600 39.098 38.487 0.019 0.000 1.227 60 N HN 0.792 nan 8.380 nan 0.000 0.508 61 M N 2.356 121.965 119.600 0.014 0.000 2.539 61 M HA -0.091 4.390 4.480 0.001 0.000 0.261 61 M C 1.099 177.401 176.300 0.004 0.000 1.069 61 M CA 1.064 56.369 55.300 0.007 0.000 1.081 61 M CB 0.028 32.632 32.600 0.008 0.000 1.412 61 M HN 0.466 nan 8.290 nan 0.000 0.482 62 L N -0.541 120.686 121.223 0.007 0.000 2.509 62 L HA 0.018 4.358 4.340 0.001 0.000 0.222 62 L C 0.693 177.563 176.870 0.001 0.000 1.123 62 L CA 0.001 54.843 54.840 0.004 0.000 0.856 62 L CB -0.119 41.944 42.059 0.007 0.000 0.985 62 L HN 0.111 nan 8.230 nan 0.000 0.456 63 D N 0.257 120.657 120.400 0.001 0.000 2.411 63 D HA 0.106 4.746 4.640 0.001 0.000 0.225 63 D C 1.250 177.546 176.300 -0.008 0.000 1.156 63 D CA 0.056 54.055 54.000 -0.002 0.000 0.874 63 D CB 1.689 42.489 40.800 -0.001 0.000 1.034 63 D HN 0.087 nan 8.370 nan 0.000 0.502 64 G N 3.705 112.499 108.800 -0.009 0.000 2.469 64 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 64 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 64 G C 1.134 176.024 174.900 -0.017 0.000 1.150 64 G CA 0.559 45.651 45.100 -0.013 0.000 0.763 64 G HN 0.517 nan 8.290 nan 0.000 0.561 65 D N 1.062 121.453 120.400 -0.016 0.000 2.117 65 D HA -0.058 4.583 4.640 0.001 0.000 0.197 65 D C 2.831 179.116 176.300 -0.024 0.000 0.987 65 D CA 1.223 55.211 54.000 -0.019 0.000 0.829 65 D CB -0.405 40.386 40.800 -0.016 0.000 0.961 65 D HN 0.344 nan 8.370 nan 0.000 0.460 66 A N 0.983 123.791 122.820 -0.021 0.000 1.902 66 A HA -0.136 4.185 4.320 0.001 0.000 0.217 66 A C 2.211 179.774 177.584 -0.035 0.000 1.181 66 A CA 0.889 52.911 52.037 -0.025 0.000 0.623 66 A CB -0.713 18.279 19.000 -0.015 0.000 0.818 66 A HN 0.199 nan 8.150 nan 0.000 0.443 67 L N -0.076 121.130 121.223 -0.028 0.000 2.017 67 L HA -0.141 4.200 4.340 0.001 0.000 0.208 67 L C 2.530 179.374 176.870 -0.044 0.000 1.073 67 L CA 2.411 57.232 54.840 -0.033 0.000 0.745 67 L CB -0.547 41.497 42.059 -0.024 0.000 0.894 67 L HN 0.494 nan 8.230 nan 0.000 0.432 68 R N -0.670 119.806 120.500 -0.040 0.000 2.083 68 R HA -0.187 4.154 4.340 0.001 0.000 0.237 68 R C 2.425 178.691 176.300 -0.056 0.000 1.137 68 R CA 1.685 57.758 56.100 -0.045 0.000 0.951 68 R CB -0.214 30.063 30.300 -0.037 0.000 0.851 68 R HN 0.356 nan 8.270 nan 0.000 0.434 69 R N -0.063 120.403 120.500 -0.057 0.000 2.080 69 R HA -0.145 4.196 4.340 0.001 0.000 0.236 69 R C 2.383 178.622 176.300 -0.102 0.000 1.137 69 R CA 1.782 57.840 56.100 -0.070 0.000 0.943 69 R CB -0.850 29.412 30.300 -0.064 0.000 0.846 69 R HN 0.169 nan 8.270 nan 0.000 0.431 70 V N 0.797 120.639 119.914 -0.121 0.000 2.332 70 V HA -0.223 3.897 4.120 0.001 0.000 0.248 70 V C 2.280 178.288 176.094 -0.142 0.000 1.055 70 V CA 1.723 63.910 62.300 -0.187 0.000 1.038 70 V CB -0.122 31.597 31.823 -0.174 0.000 0.651 70 V HN 0.155 nan 8.190 nan 0.000 0.450 71 V N -0.118 119.740 119.914 -0.092 0.000 2.295 71 V HA -0.264 3.856 4.120 0.001 0.000 0.246 71 V C 2.426 178.471 176.094 -0.082 0.000 1.049 71 V CA 2.505 64.760 62.300 -0.075 0.000 1.024 71 V CB -0.652 31.133 31.823 -0.064 0.000 0.648 71 V HN 0.652 nan 8.190 nan 0.000 0.447 72 E N -0.390 119.763 120.200 -0.079 0.000 2.153 72 E HA -0.233 4.118 4.350 0.001 0.000 0.194 72 E C 2.092 178.647 176.600 -0.075 0.000 0.988 72 E CA 1.295 57.651 56.400 -0.073 0.000 0.811 72 E CB -0.159 29.503 29.700 -0.062 0.000 0.746 72 E HN 0.495 nan 8.360 nan 0.000 0.466 73 L N 1.098 122.267 121.223 -0.090 0.000 2.072 73 L HA -0.118 4.223 4.340 0.001 0.000 0.205 73 L C 1.839 178.669 176.870 -0.067 0.000 1.079 73 L CA 1.703 56.490 54.840 -0.088 0.000 0.752 73 L CB 0.109 42.088 42.059 -0.134 0.000 0.906 73 L HN -0.076 nan 8.230 nan 0.000 0.436 74 E N -0.238 119.921 120.200 -0.069 0.000 2.400 74 E HA -0.004 4.346 4.350 0.001 0.000 0.195 74 E C -0.140 176.425 176.600 -0.058 0.000 1.012 74 E CA 0.005 56.388 56.400 -0.028 0.000 0.875 74 E CB 0.170 29.882 29.700 0.020 0.000 0.859 74 E HN 0.332 nan 8.360 nan 0.000 0.498 75 K N 1.270 121.615 120.400 -0.091 0.000 3.689 75 K HA -0.143 4.178 4.320 0.001 0.000 0.276 75 K C -2.505 173.961 176.600 -0.225 0.000 0.932 75 K CA 0.423 56.621 56.287 -0.147 0.000 0.758 75 K CB -1.536 30.877 32.500 -0.145 0.000 1.500 75 K HN 0.246 nan 8.250 nan 0.000 0.448 76 P HA 0.154 nan 4.420 nan 0.000 0.277 76 P C 0.391 177.527 177.300 -0.272 0.000 1.240 76 P CA -0.135 62.878 63.100 -0.145 0.000 0.798 76 P CB 0.460 32.139 31.700 -0.035 0.000 0.979 77 H N -0.358 118.656 119.070 -0.094 0.000 2.525 77 H HA 0.162 4.719 4.556 0.001 0.000 0.275 77 H C -0.204 174.741 175.328 -0.638 0.000 0.984 77 H CA 1.152 57.009 56.048 -0.319 0.000 1.264 77 H CB -0.215 29.384 29.762 -0.272 0.000 1.432 77 H HN 0.393 nan 8.280 nan 0.000 0.549 78 Y N -0.361 119.957 120.300 0.031 0.000 2.433 78 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 78 Y C -0.952 174.855 175.900 -0.155 0.000 1.026 78 Y CA -1.007 57.024 58.100 -0.115 0.000 1.037 78 Y CB 1.648 39.952 38.460 -0.260 0.000 1.245 78 Y HN -0.144 nan 8.280 nan 0.000 0.443 79 I N 4.252 124.798 120.570 -0.040 0.000 2.328 79 I HA 0.410 4.580 4.170 0.001 0.000 0.287 79 I C -0.886 175.164 176.117 -0.112 0.000 1.012 79 I CA -0.808 60.455 61.300 -0.062 0.000 1.195 79 I CB 1.027 38.994 38.000 -0.054 0.000 1.350 79 I HN 0.295 nan 8.210 nan 0.000 0.464 80 V N 8.483 128.327 119.914 -0.115 0.000 2.284 80 V HA 0.306 4.426 4.120 0.001 0.000 0.274 80 V C -2.276 173.806 176.094 -0.020 0.000 1.023 80 V CA -1.847 60.380 62.300 -0.121 0.000 0.808 80 V CB 0.907 32.618 31.823 -0.186 0.000 1.035 80 V HN 0.511 nan 8.190 nan 0.000 0.445 81 P HA 0.134 nan 4.420 nan 0.000 0.268 81 P C 0.511 177.820 177.300 0.015 0.000 1.204 81 P CA 0.247 63.347 63.100 0.001 0.000 0.768 81 P CB 1.086 32.782 31.700 -0.006 0.000 0.842 82 E N 2.662 122.865 120.200 0.005 0.000 2.514 82 E HA 0.096 4.446 4.350 0.001 0.000 0.215 82 E C 0.372 176.962 176.600 -0.016 0.000 0.946 82 E CA 0.198 56.598 56.400 -0.000 0.000 1.038 82 E CB 0.424 30.125 29.700 0.001 0.000 1.069 82 E HN 0.484 nan 8.360 nan 0.000 0.503 83 I N -3.105 117.457 120.570 -0.012 0.000 3.174 83 I HA 0.385 4.555 4.170 0.001 0.000 0.313 83 I C 0.909 177.021 176.117 -0.008 0.000 1.155 83 I CA -0.844 60.449 61.300 -0.012 0.000 0.977 83 I CB 1.948 39.947 38.000 -0.002 0.000 1.248 83 I HN -0.306 nan 8.210 nan 0.000 0.453 84 E N 1.927 122.123 120.200 -0.006 0.000 2.112 84 E HA 0.098 4.448 4.350 0.001 0.000 0.190 84 E C 1.158 177.758 176.600 0.000 0.000 0.979 84 E CA 0.673 57.072 56.400 -0.002 0.000 0.814 84 E CB 0.163 29.863 29.700 -0.001 0.000 0.762 84 E HN 0.785 nan 8.360 nan 0.000 0.460 85 A N 1.735 124.556 122.820 0.002 0.000 3.030 85 A HA 0.254 4.574 4.320 0.001 0.000 0.273 85 A C -0.211 177.376 177.584 0.005 0.000 1.841 85 A CA 0.383 52.423 52.037 0.004 0.000 1.479 85 A CB -0.817 18.188 19.000 0.009 0.000 1.048 85 A HN 0.194 nan 8.150 nan 0.000 0.612 86 I N -0.463 120.108 120.570 0.002 0.000 3.074 86 I HA 0.466 4.637 4.170 0.001 0.000 0.310 86 I C 0.568 176.684 176.117 -0.002 0.000 1.153 86 I CA -1.018 60.282 61.300 0.000 0.000 0.993 86 I CB 2.154 40.153 38.000 -0.002 0.000 1.237 86 I HN 0.256 nan 8.210 nan 0.000 0.443 87 A N 1.474 124.291 122.820 -0.004 0.000 2.906 87 A HA 0.225 4.546 4.320 0.001 0.000 0.289 87 A C 1.348 178.927 177.584 -0.008 0.000 1.675 87 A CA 0.238 52.271 52.037 -0.006 0.000 1.372 87 A CB -0.998 17.998 19.000 -0.007 0.000 1.091 87 A HN 0.901 nan 8.150 nan 0.000 0.579 88 T N -1.190 113.361 114.554 -0.005 0.000 2.897 88 T HA -0.187 4.163 4.350 0.001 0.000 0.271 88 T C 1.062 175.757 174.700 -0.008 0.000 1.084 88 T CA 1.850 63.947 62.100 -0.005 0.000 1.123 88 T CB -0.291 68.576 68.868 -0.001 0.000 0.865 88 T HN 0.553 nan 8.240 nan 0.000 0.496 89 D N 0.390 120.785 120.400 -0.008 0.000 2.149 89 D HA -0.002 4.639 4.640 0.001 0.000 0.201 89 D C 1.902 178.194 176.300 -0.013 0.000 0.972 89 D CA 1.021 55.015 54.000 -0.010 0.000 0.835 89 D CB -0.159 40.636 40.800 -0.009 0.000 0.966 89 D HN 0.359 nan 8.370 nan 0.000 0.476 90 M N 0.754 120.345 119.600 -0.014 0.000 2.254 90 M HA -0.020 4.461 4.480 0.001 0.000 0.265 90 M C 1.912 178.199 176.300 -0.021 0.000 1.066 90 M CA 0.961 56.250 55.300 -0.018 0.000 1.123 90 M CB -0.488 32.101 32.600 -0.019 0.000 1.388 90 M HN -0.085 nan 8.290 nan 0.000 0.425 91 L N -0.912 120.299 121.223 -0.019 0.000 2.046 91 L HA -0.231 4.109 4.340 0.001 0.000 0.208 91 L C 2.353 179.209 176.870 -0.023 0.000 1.077 91 L CA 1.266 56.093 54.840 -0.022 0.000 0.747 91 L CB -0.776 41.272 42.059 -0.018 0.000 0.896 91 L HN 0.267 nan 8.230 nan 0.000 0.432 92 I N -0.752 119.808 120.570 -0.018 0.000 2.163 92 I HA -0.310 3.861 4.170 0.001 0.000 0.243 92 I C 2.820 178.924 176.117 -0.021 0.000 1.085 92 I CA 1.240 62.530 61.300 -0.017 0.000 1.347 92 I CB -0.243 37.749 38.000 -0.013 0.000 1.044 92 I HN 0.313 nan 8.210 nan 0.000 0.408 93 Q N 0.203 119.990 119.800 -0.021 0.000 2.050 93 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 93 Q C 2.386 178.369 176.000 -0.029 0.000 0.980 93 Q CA 1.696 57.485 55.803 -0.023 0.000 0.840 93 Q CB -0.410 28.314 28.738 -0.022 0.000 0.898 93 Q HN 0.515 nan 8.270 nan 0.000 0.424 94 L N 0.357 121.560 121.223 -0.032 0.000 2.046 94 L HA -0.194 4.146 4.340 0.001 0.000 0.208 94 L C 2.492 179.335 176.870 -0.044 0.000 1.077 94 L CA 1.358 56.174 54.840 -0.040 0.000 0.747 94 L CB -0.429 41.604 42.059 -0.043 0.000 0.896 94 L HN 0.317 nan 8.230 nan 0.000 0.432 95 E N 0.501 120.677 120.200 -0.040 0.000 2.077 95 E HA -0.304 4.047 4.350 0.001 0.000 0.193 95 E C 2.056 178.633 176.600 -0.039 0.000 0.989 95 E CA 1.475 57.850 56.400 -0.041 0.000 0.800 95 E CB 0.041 29.721 29.700 -0.034 0.000 0.746 95 E HN 0.419 nan 8.360 nan 0.000 0.452 96 E N 0.173 120.354 120.200 -0.033 0.000 2.209 96 E HA -0.204 4.147 4.350 0.001 0.000 0.196 96 E C 1.423 178.004 176.600 -0.032 0.000 0.993 96 E CA 1.195 57.578 56.400 -0.029 0.000 0.819 96 E CB 0.116 29.800 29.700 -0.025 0.000 0.745 96 E HN 0.313 nan 8.360 nan 0.000 0.477 97 E N -1.799 118.380 120.200 -0.036 0.000 2.502 97 E HA 0.056 4.407 4.350 0.001 0.000 0.194 97 E C 0.887 177.460 176.600 -0.045 0.000 1.062 97 E CA 0.360 56.736 56.400 -0.039 0.000 0.867 97 E CB 0.628 30.304 29.700 -0.040 0.000 0.888 97 E HN 0.419 nan 8.360 nan 0.000 0.510 98 G N 0.519 109.290 108.800 -0.049 0.000 2.229 98 G HA2 -0.202 3.759 3.960 0.001 0.000 0.189 98 G HA3 -0.202 3.759 3.960 0.001 0.000 0.189 98 G C 0.045 174.902 174.900 -0.073 0.000 1.000 98 G CA -0.557 44.510 45.100 -0.056 0.000 0.663 98 G HN 0.057 nan 8.290 nan 0.000 0.493 99 L N 1.473 122.651 121.223 -0.074 0.000 2.426 99 L HA 0.440 4.781 4.340 0.001 0.000 0.271 99 L C 0.599 177.414 176.870 -0.092 0.000 1.169 99 L CA -0.549 54.236 54.840 -0.092 0.000 0.836 99 L CB 0.779 42.788 42.059 -0.084 0.000 1.112 99 L HN 0.221 nan 8.230 nan 0.000 0.465 100 N N 2.249 120.874 118.700 -0.126 0.000 2.420 100 N HA 0.268 5.009 4.740 0.001 0.000 0.249 100 N C -1.218 174.244 175.510 -0.080 0.000 1.033 100 N CA -0.246 52.735 53.050 -0.115 0.000 0.944 100 N CB 0.848 39.219 38.487 -0.194 0.000 1.113 100 N HN 0.245 nan 8.380 nan 0.000 0.502 101 V N 4.028 123.911 119.914 -0.052 0.000 2.398 101 V HA 0.349 4.470 4.120 0.001 0.000 0.286 101 V C -0.017 176.057 176.094 -0.033 0.000 1.026 101 V CA -0.870 61.403 62.300 -0.046 0.000 0.868 101 V CB 1.598 33.400 31.823 -0.036 0.000 0.982 101 V HN 0.354 nan 8.190 nan 0.000 0.443 102 V N 8.324 128.198 119.914 -0.065 0.000 2.432 102 V HA 0.279 4.399 4.120 0.001 0.000 0.275 102 V C -1.169 174.914 176.094 -0.019 0.000 1.043 102 V CA -1.036 61.228 62.300 -0.060 0.000 0.925 102 V CB 1.736 33.417 31.823 -0.236 0.000 0.985 102 V HN 0.793 nan 8.190 nan 0.000 0.466 103 P HA 0.055 nan 4.420 nan 0.000 0.224 103 P C 0.210 177.547 177.300 0.061 0.000 1.157 103 P CA 0.640 63.779 63.100 0.064 0.000 0.799 103 P CB 0.256 32.034 31.700 0.130 0.000 0.809 104 C N -4.307 115.020 119.300 0.045 0.000 3.302 104 C HA 0.775 5.236 4.460 0.001 0.000 0.347 104 C C 1.697 176.698 174.990 0.018 0.000 1.218 104 C CA -0.264 58.768 59.018 0.024 0.000 1.234 104 C CB 0.688 28.443 27.740 0.024 0.000 1.551 104 C HN 0.165 nan 8.230 nan 0.000 0.501 105 A N 1.610 124.431 122.820 0.002 0.000 1.902 105 A HA -0.108 4.212 4.320 0.001 0.000 0.217 105 A C 2.381 179.971 177.584 0.010 0.000 1.181 105 A CA 2.047 54.084 52.037 -0.000 0.000 0.623 105 A CB -0.698 18.296 19.000 -0.010 0.000 0.818 105 A HN 1.074 nan 8.150 nan 0.000 0.443 106 R N -0.057 120.451 120.500 0.013 0.000 2.091 106 R HA -0.138 4.203 4.340 0.001 0.000 0.238 106 R C 2.210 178.531 176.300 0.035 0.000 1.136 106 R CA 1.718 57.828 56.100 0.017 0.000 0.959 106 R CB -0.572 29.736 30.300 0.013 0.000 0.856 106 R HN 0.388 nan 8.270 nan 0.000 0.437 107 A N 0.679 123.534 122.820 0.059 0.000 1.940 107 A HA -0.207 4.113 4.320 0.001 0.000 0.219 107 A C 2.306 179.934 177.584 0.073 0.000 1.176 107 A CA 2.297 54.392 52.037 0.097 0.000 0.631 107 A CB -1.076 18.025 19.000 0.168 0.000 0.814 107 A HN 0.746 nan 8.150 nan 0.000 0.446 108 T N -2.371 112.209 114.554 0.043 0.000 2.777 108 T HA -0.129 4.222 4.350 0.001 0.000 0.266 108 T C 1.925 176.640 174.700 0.024 0.000 1.040 108 T CA 1.625 63.741 62.100 0.026 0.000 1.141 108 T CB -0.238 68.636 68.868 0.009 0.000 0.868 108 T HN 0.473 nan 8.240 nan 0.000 0.444 109 K N 0.444 120.856 120.400 0.021 0.000 2.001 109 K HA 0.117 4.437 4.320 0.001 0.000 0.208 109 K C 2.461 179.074 176.600 0.021 0.000 1.048 109 K CA 1.040 57.336 56.287 0.015 0.000 0.932 109 K CB -0.388 32.117 32.500 0.008 0.000 0.715 109 K HN 0.325 nan 8.250 nan 0.000 0.437 110 L N 0.778 122.018 121.223 0.028 0.000 2.042 110 L HA -0.220 4.121 4.340 0.001 0.000 0.210 110 L C 2.480 179.379 176.870 0.049 0.000 1.076 110 L CA 2.045 56.904 54.840 0.033 0.000 0.749 110 L CB -0.571 41.511 42.059 0.039 0.000 0.893 110 L HN 0.473 nan 8.230 nan 0.000 0.432 111 T N -3.492 111.099 114.554 0.062 0.000 3.023 111 T HA -0.206 4.145 4.350 0.001 0.000 0.266 111 T C 1.720 176.450 174.700 0.051 0.000 1.093 111 T CA 0.820 62.964 62.100 0.073 0.000 1.129 111 T CB -0.192 68.732 68.868 0.094 0.000 0.899 111 T HN 0.335 nan 8.240 nan 0.000 0.491 112 M N 1.212 120.834 119.600 0.036 0.000 2.394 112 M HA 0.081 4.562 4.480 0.001 0.000 0.264 112 M C 0.339 176.652 176.300 0.023 0.000 1.073 112 M CA 1.130 56.444 55.300 0.023 0.000 1.111 112 M CB -0.153 32.456 32.600 0.015 0.000 1.401 112 M HN 0.178 nan 8.290 nan 0.000 0.448 113 N N 1.239 119.957 118.700 0.030 0.000 2.442 113 N HA 0.215 4.956 4.740 0.001 0.000 0.274 113 N C 0.111 175.655 175.510 0.056 0.000 1.002 113 N CA -0.207 52.863 53.050 0.033 0.000 0.910 113 N CB 0.994 39.491 38.487 0.017 0.000 1.244 113 N HN 0.293 nan 8.380 nan 0.000 0.492 114 R N 1.792 122.341 120.500 0.080 0.000 2.211 114 R HA -0.174 4.166 4.340 0.001 0.000 0.240 114 R C 1.340 177.759 176.300 0.200 0.000 1.144 114 R CA 1.253 57.427 56.100 0.123 0.000 0.992 114 R CB 0.181 30.554 30.300 0.122 0.000 0.869 114 R HN 0.697 nan 8.270 nan 0.000 0.462 115 E N 0.431 120.729 120.200 0.163 0.000 2.051 115 E HA -0.102 4.249 4.350 0.001 0.000 0.189 115 E C 2.134 178.713 176.600 -0.034 0.000 0.979 115 E CA 1.008 57.424 56.400 0.026 0.000 0.803 115 E CB -0.162 29.393 29.700 -0.241 0.000 0.761 115 E HN 0.347 nan 8.360 nan 0.000 0.451 116 G N 1.595 110.383 108.800 -0.020 0.000 2.480 116 G HA2 -0.300 3.661 3.960 0.001 0.000 0.216 116 G HA3 -0.300 3.661 3.960 0.001 0.000 0.216 116 G C 1.556 176.468 174.900 0.020 0.000 1.200 116 G CA 1.018 46.111 45.100 -0.012 0.000 0.782 116 G HN 0.350 nan 8.290 nan 0.000 0.554 117 I N 0.708 121.311 120.570 0.055 0.000 2.226 117 I HA -0.071 4.100 4.170 0.001 0.000 0.245 117 I C 2.612 178.787 176.117 0.096 0.000 1.100 117 I CA 1.519 62.872 61.300 0.088 0.000 1.374 117 I CB -0.238 37.843 38.000 0.135 0.000 1.057 117 I HN 0.153 nan 8.210 nan 0.000 0.413 118 R N 0.612 121.168 120.500 0.093 0.000 2.092 118 R HA -0.047 4.293 4.340 0.001 0.000 0.231 118 R C 2.350 178.614 176.300 -0.060 0.000 1.119 118 R CA 1.504 57.611 56.100 0.011 0.000 0.970 118 R CB -0.404 29.862 30.300 -0.057 0.000 0.864 118 R HN 0.315 nan 8.270 nan 0.000 0.440 119 R N -0.177 120.344 120.500 0.034 0.000 2.066 119 R HA -0.092 4.248 4.340 0.001 0.000 0.232 119 R C 2.166 178.476 176.300 0.016 0.000 1.131 119 R CA 1.429 57.565 56.100 0.059 0.000 0.955 119 R CB -0.720 29.604 30.300 0.039 0.000 0.851 119 R HN 0.191 nan 8.270 nan 0.000 0.432 120 L N 1.000 122.218 121.223 -0.009 0.000 1.971 120 L HA -0.207 4.134 4.340 0.001 0.000 0.215 120 L C 2.249 179.071 176.870 -0.081 0.000 1.072 120 L CA 2.313 57.130 54.840 -0.038 0.000 0.758 120 L CB -0.820 41.214 42.059 -0.042 0.000 0.889 120 L HN 0.152 nan 8.230 nan 0.000 0.433 121 A N -0.650 122.096 122.820 -0.124 0.000 1.858 121 A HA -0.048 4.272 4.320 0.001 0.000 0.216 121 A C 2.413 179.923 177.584 -0.124 0.000 1.190 121 A CA 2.198 54.095 52.037 -0.233 0.000 0.617 121 A CB -1.322 17.456 19.000 -0.371 0.000 0.827 121 A HN 0.646 nan 8.150 nan 0.000 0.443 122 A N -0.395 122.388 122.820 -0.060 0.000 1.872 122 A HA -0.057 4.264 4.320 0.001 0.000 0.214 122 A C 1.937 179.564 177.584 0.071 0.000 1.187 122 A CA 1.596 53.641 52.037 0.014 0.000 0.614 122 A CB -0.446 18.534 19.000 -0.034 0.000 0.826 122 A HN 0.619 nan 8.150 nan 0.000 0.442 123 E N -0.683 119.566 120.200 0.081 0.000 2.021 123 E HA -0.099 4.251 4.350 0.001 0.000 0.191 123 E C 2.092 178.712 176.600 0.032 0.000 0.971 123 E CA 0.860 57.313 56.400 0.087 0.000 0.825 123 E CB -0.292 29.480 29.700 0.121 0.000 0.788 123 E HN 0.679 nan 8.360 nan 0.000 0.460 124 E N 0.879 121.085 120.200 0.010 0.000 2.049 124 E HA -0.199 4.151 4.350 0.001 0.000 0.198 124 E C 2.009 178.591 176.600 -0.030 0.000 1.007 124 E CA 1.117 57.509 56.400 -0.012 0.000 0.809 124 E CB 0.011 29.697 29.700 -0.023 0.000 0.749 124 E HN 0.159 nan 8.360 nan 0.000 0.450 125 L N -0.223 120.967 121.223 -0.055 0.000 2.418 125 L HA 0.006 4.347 4.340 0.001 0.000 0.218 125 L C 0.467 177.301 176.870 -0.059 0.000 1.125 125 L CA 0.182 54.975 54.840 -0.078 0.000 0.835 125 L CB 0.079 42.053 42.059 -0.141 0.000 0.953 125 L HN 0.222 nan 8.230 nan 0.000 0.454 126 Q N 0.507 120.287 119.800 -0.033 0.000 2.487 126 Q HA -0.164 4.177 4.340 0.001 0.000 0.279 126 Q C -0.537 175.453 176.000 -0.016 0.000 1.228 126 Q CA 0.830 56.628 55.803 -0.008 0.000 0.873 126 Q CB -2.114 26.622 28.738 -0.004 0.000 1.260 126 Q HN 0.452 nan 8.270 nan 0.000 0.471 127 L N 0.595 121.795 121.223 -0.038 0.000 2.344 127 L HA 0.557 4.898 4.340 0.001 0.000 0.272 127 L C -1.710 175.176 176.870 0.027 0.000 1.035 127 L CA -2.177 52.642 54.840 -0.035 0.000 0.807 127 L CB 0.484 42.471 42.059 -0.119 0.000 1.237 127 L HN -0.151 nan 8.230 nan 0.000 0.442 128 P HA 0.147 nan 4.420 nan 0.000 0.271 128 P C -0.581 176.797 177.300 0.131 0.000 1.220 128 P CA -0.102 63.051 63.100 0.088 0.000 0.768 128 P CB 0.858 32.603 31.700 0.076 0.000 0.848 129 T N -0.892 113.750 114.554 0.145 0.000 2.669 129 T HA 0.591 4.942 4.350 0.001 0.000 0.283 129 T C 0.204 175.008 174.700 0.174 0.000 1.019 129 T CA -0.653 61.540 62.100 0.155 0.000 1.039 129 T CB 0.606 69.538 68.868 0.106 0.000 1.374 129 T HN 0.327 nan 8.240 nan 0.000 0.523 130 S N 0.663 116.472 115.700 0.181 0.000 2.641 130 S HA 0.510 4.981 4.470 0.001 0.000 0.261 130 S C 0.513 175.259 174.600 0.242 0.000 1.257 130 S CA -0.372 57.943 58.200 0.192 0.000 0.983 130 S CB -0.288 63.021 63.200 0.181 0.000 0.990 130 S HN 1.226 nan 8.310 nan 0.000 0.572 131 T N -0.141 114.525 114.554 0.187 0.000 2.907 131 T HA 0.494 4.845 4.350 0.001 0.000 0.298 131 T C -0.432 174.393 174.700 0.208 0.000 1.017 131 T CA -0.519 61.680 62.100 0.166 0.000 1.118 131 T CB -0.341 68.557 68.868 0.050 0.000 0.948 131 T HN 0.819 nan 8.240 nan 0.000 0.531 132 Y N -0.492 119.781 120.300 -0.046 0.000 2.677 132 Y HA 0.897 5.446 4.550 -0.001 0.000 0.334 132 Y C -0.500 175.274 175.900 -0.210 0.000 1.154 132 Y CA -1.852 56.162 58.100 -0.143 0.000 1.070 132 Y CB 1.646 40.012 38.460 -0.155 0.000 1.294 132 Y HN 0.736 nan 8.280 nan 0.000 0.475 133 R N 0.376 120.671 120.500 -0.342 0.000 2.664 133 R HA 0.564 4.905 4.340 0.001 0.000 0.266 133 R C -2.422 173.527 176.300 -0.584 0.000 1.046 133 R CA -0.593 55.278 56.100 -0.383 0.000 0.885 133 R CB 1.783 31.979 30.300 -0.173 0.000 1.254 133 R HN 0.643 nan 8.270 nan 0.000 0.465 134 F N 1.085 121.088 119.950 0.089 0.000 2.495 134 F HA 0.868 5.394 4.527 -0.002 0.000 0.327 134 F C 0.210 176.067 175.800 0.096 0.000 1.103 134 F CA -0.563 57.499 58.000 0.104 0.000 0.949 134 F CB 2.365 41.427 39.000 0.103 0.000 1.142 134 F HN 0.566 nan 8.300 nan 0.000 0.457 135 A N 1.335 124.329 122.820 0.291 0.000 2.587 135 A HA 0.669 4.990 4.320 0.001 0.000 0.293 135 A C -1.323 176.424 177.584 0.272 0.000 1.087 135 A CA -0.759 51.419 52.037 0.235 0.000 0.692 135 A CB 1.353 20.477 19.000 0.206 0.000 1.291 135 A HN 0.699 nan 8.150 nan 0.000 0.407 136 D N -0.178 120.357 120.400 0.224 0.000 2.740 136 D HA 0.368 5.008 4.640 0.001 0.000 0.301 136 D C -0.276 176.177 176.300 0.255 0.000 1.408 136 D CA 0.357 54.513 54.000 0.260 0.000 0.808 136 D CB -0.170 40.738 40.800 0.180 0.000 1.128 136 D HN 0.816 nan 8.370 nan 0.000 0.465 137 S N -1.701 114.076 115.700 0.130 0.000 2.558 137 S HA 0.233 4.704 4.470 0.001 0.000 0.277 137 S C 0.635 174.712 174.600 -0.871 0.000 1.143 137 S CA -0.844 57.201 58.200 -0.259 0.000 0.865 137 S CB 2.200 65.324 63.200 -0.127 0.000 1.102 137 S HN -0.077 nan 8.310 nan 0.000 0.454 138 E N 1.905 121.185 120.200 -1.534 0.000 2.169 138 E HA -0.239 4.111 4.350 0.001 0.000 0.202 138 E C 1.852 178.144 176.600 -0.512 0.000 1.016 138 E CA 2.334 57.973 56.400 -1.270 0.000 0.817 138 E CB -0.312 28.850 29.700 -0.896 0.000 0.736 138 E HN 0.685 nan 8.360 nan 0.000 0.462 139 S N -0.601 114.870 115.700 -0.383 0.000 2.356 139 S HA -0.134 4.337 4.470 0.001 0.000 0.223 139 S C 1.977 176.479 174.600 -0.162 0.000 1.032 139 S CA 1.311 59.377 58.200 -0.223 0.000 1.005 139 S CB -0.337 62.771 63.200 -0.154 0.000 0.867 139 S HN 0.395 nan 8.310 nan 0.000 0.449 140 L N 0.325 121.474 121.223 -0.125 0.000 2.027 140 L HA 0.033 4.374 4.340 0.001 0.000 0.206 140 L C 2.475 179.377 176.870 0.052 0.000 1.074 140 L CA 1.532 56.361 54.840 -0.019 0.000 0.745 140 L CB -0.790 41.290 42.059 0.036 0.000 0.898 140 L HN 0.405 nan 8.230 nan 0.000 0.433 141 F N 1.317 121.213 119.950 -0.090 0.000 2.043 141 F HA -0.276 4.254 4.527 0.005 0.000 0.297 141 F C 2.692 178.483 175.800 -0.015 0.000 1.118 141 F CA 1.610 59.639 58.000 0.048 0.000 1.202 141 F CB -0.728 38.378 39.000 0.176 0.000 0.965 141 F HN -0.076 nan 8.300 nan 0.000 0.482 142 R N 0.574 120.815 120.500 -0.431 0.000 2.097 142 R HA -0.250 4.091 4.340 0.001 0.000 0.236 142 R C 2.205 178.318 176.300 -0.312 0.000 1.135 142 R CA 2.292 58.040 56.100 -0.586 0.000 0.934 142 R CB -1.076 28.973 30.300 -0.420 0.000 0.846 142 R HN 0.653 nan 8.270 nan 0.000 0.431 143 E N 0.457 120.546 120.200 -0.185 0.000 2.268 143 E HA -0.090 4.261 4.350 0.001 0.000 0.195 143 E C 1.732 178.275 176.600 -0.094 0.000 0.995 143 E CA 1.302 57.628 56.400 -0.123 0.000 0.836 143 E CB -0.100 29.549 29.700 -0.084 0.000 0.763 143 E HN 0.311 nan 8.360 nan 0.000 0.491 144 A N 1.160 123.947 122.820 -0.056 0.000 1.855 144 A HA -0.019 4.301 4.320 0.001 0.000 0.213 144 A C 2.459 180.006 177.584 -0.062 0.000 1.195 144 A CA 1.177 53.200 52.037 -0.023 0.000 0.610 144 A CB -0.807 18.227 19.000 0.057 0.000 0.837 144 A HN 0.182 nan 8.150 nan 0.000 0.444 145 V N 0.189 120.068 119.914 -0.059 0.000 2.828 145 V HA -0.247 3.873 4.120 0.001 0.000 0.260 145 V C 2.757 178.691 176.094 -0.268 0.000 1.101 145 V CA 1.732 63.953 62.300 -0.132 0.000 1.123 145 V CB -1.153 30.618 31.823 -0.086 0.000 0.704 145 V HN 0.615 nan 8.190 nan 0.000 0.493 146 A N -0.393 122.298 122.820 -0.215 0.000 1.935 146 A HA -0.096 4.225 4.320 0.001 0.000 0.214 146 A C 1.949 179.446 177.584 -0.145 0.000 1.178 146 A CA 1.263 53.182 52.037 -0.196 0.000 0.640 146 A CB -0.360 18.550 19.000 -0.150 0.000 0.825 146 A HN 0.486 nan 8.150 nan 0.000 0.447 147 D N 0.070 120.400 120.400 -0.117 0.000 2.144 147 D HA -0.101 4.540 4.640 0.001 0.000 0.200 147 D C 1.698 177.942 176.300 -0.095 0.000 0.978 147 D CA 0.851 54.796 54.000 -0.092 0.000 0.833 147 D CB -0.129 40.624 40.800 -0.078 0.000 0.961 147 D HN 0.288 nan 8.370 nan 0.000 0.470 148 I N -0.011 120.491 120.570 -0.112 0.000 2.193 148 I HA 0.100 4.270 4.170 0.001 0.000 0.240 148 I C 1.675 177.721 176.117 -0.118 0.000 1.084 148 I CA 1.287 62.524 61.300 -0.105 0.000 1.365 148 I CB -1.320 36.618 38.000 -0.103 0.000 1.064 148 I HN 0.137 nan 8.210 nan 0.000 0.410 149 G N -0.868 107.812 108.800 -0.201 0.000 2.728 149 G HA2 -0.213 3.747 3.960 0.001 0.000 0.294 149 G HA3 -0.213 3.747 3.960 0.001 0.000 0.294 149 G C -0.914 173.842 174.900 -0.241 0.000 1.342 149 G CA -0.449 44.517 45.100 -0.224 0.000 0.866 149 G HN 0.176 nan 8.290 nan 0.000 0.534 150 Y N 0.414 120.702 120.300 -0.020 0.000 2.496 150 Y HA 0.651 5.202 4.550 0.001 0.000 0.331 150 Y C -1.019 174.876 175.900 -0.009 0.000 1.140 150 Y CA -1.519 56.567 58.100 -0.024 0.000 1.166 150 Y CB 0.392 38.852 38.460 -0.001 0.000 1.249 150 Y HN 0.644 nan 8.280 nan 0.000 0.479 151 P HA 0.262 nan 4.420 nan 0.000 0.270 151 P C -0.824 176.439 177.300 -0.062 0.000 1.227 151 P CA -0.427 62.745 63.100 0.120 0.000 0.788 151 P CB 0.570 32.361 31.700 0.151 0.000 0.926 152 C N 0.025 119.150 119.300 -0.291 0.000 3.241 152 C HA 0.738 5.198 4.460 0.001 0.000 0.348 152 C C -1.113 173.637 174.990 -0.400 0.000 1.180 152 C CA -0.922 57.927 59.018 -0.282 0.000 1.273 152 C CB -0.032 27.603 27.740 -0.175 0.000 1.620 152 C HN 0.436 nan 8.230 nan 0.000 0.510 153 I N 2.153 122.584 120.570 -0.231 0.000 2.562 153 I HA 0.757 4.927 4.170 0.001 0.000 0.301 153 I C -0.107 175.968 176.117 -0.070 0.000 1.003 153 I CA -0.557 60.651 61.300 -0.154 0.000 1.127 153 I CB 1.871 39.828 38.000 -0.071 0.000 1.304 153 I HN 0.676 nan 8.210 nan 0.000 0.446 154 V N 5.625 125.506 119.914 -0.056 0.000 2.577 154 V HA 0.586 4.706 4.120 0.001 0.000 0.303 154 V C -0.937 175.095 176.094 -0.102 0.000 1.042 154 V CA -0.587 61.663 62.300 -0.084 0.000 0.872 154 V CB 1.814 33.554 31.823 -0.138 0.000 0.998 154 V HN 0.781 nan 8.190 nan 0.000 0.423 155 K N 6.357 126.694 120.400 -0.106 0.000 2.498 155 K HA 0.617 4.938 4.320 0.001 0.000 0.254 155 K C -3.086 173.438 176.600 -0.126 0.000 0.933 155 K CA -1.985 54.232 56.287 -0.116 0.000 0.806 155 K CB 2.375 34.843 32.500 -0.055 0.000 1.301 155 K HN 0.263 nan 8.250 nan 0.000 0.432 156 P HA -0.076 nan 4.420 nan 0.000 0.270 156 P C 0.997 178.263 177.300 -0.056 0.000 1.223 156 P CA -0.484 62.526 63.100 -0.150 0.000 0.785 156 P CB 0.478 32.070 31.700 -0.179 0.000 0.923 157 V N -1.782 118.127 119.914 -0.009 0.000 3.510 157 V HA 0.046 4.166 4.120 0.001 0.000 0.270 157 V C 0.869 176.971 176.094 0.013 0.000 1.201 157 V CA 1.277 63.603 62.300 0.043 0.000 1.166 157 V CB -1.121 30.756 31.823 0.091 0.000 0.825 157 V HN 0.334 nan 8.190 nan 0.000 0.484 158 M N 1.198 120.784 119.600 -0.024 0.000 3.062 158 M HA 0.462 4.943 4.480 0.001 0.000 0.270 158 M C -0.107 176.161 176.300 -0.053 0.000 1.270 158 M CA 0.380 55.662 55.300 -0.030 0.000 0.702 158 M CB 0.699 33.283 32.600 -0.027 0.000 1.398 158 M HN 0.333 nan 8.290 nan 0.000 0.490 159 S N 0.999 116.669 115.700 -0.051 0.000 2.568 159 S HA 0.814 5.284 4.470 0.001 0.000 0.302 159 S C -0.561 174.018 174.600 -0.034 0.000 1.082 159 S CA -0.327 57.834 58.200 -0.065 0.000 1.009 159 S CB 1.968 65.112 63.200 -0.095 0.000 1.069 159 S HN 0.560 nan 8.310 nan 0.000 0.500 160 S N 1.908 117.590 115.700 -0.031 0.000 2.537 160 S HA 0.556 5.027 4.470 0.001 0.000 0.271 160 S C -0.079 174.521 174.600 -0.000 0.000 1.148 160 S CA 0.346 58.539 58.200 -0.010 0.000 0.868 160 S CB 1.032 64.227 63.200 -0.009 0.000 1.115 160 S HN 1.533 nan 8.310 nan 0.000 0.461 161 S N 1.907 117.615 115.700 0.014 0.000 3.402 161 S HA -0.162 4.309 4.470 0.001 0.000 0.329 161 S C 1.275 175.904 174.600 0.047 0.000 1.194 161 S CA 2.021 60.240 58.200 0.032 0.000 0.951 161 S CB -1.686 61.531 63.200 0.028 0.000 0.975 161 S HN 2.640 nan 8.310 nan 0.000 0.574 162 G N -0.200 108.621 108.800 0.036 0.000 2.159 162 G HA2 -0.329 3.632 3.960 0.001 0.000 0.256 162 G HA3 -0.329 3.632 3.960 0.001 0.000 0.256 162 G C -0.059 174.831 174.900 -0.016 0.000 0.977 162 G CA 0.605 45.727 45.100 0.036 0.000 0.652 162 G HN 0.722 nan 8.290 nan 0.000 0.531 163 K N 0.634 121.015 120.400 -0.031 0.000 2.258 163 K HA 0.340 4.660 4.320 0.001 0.000 0.266 163 K C 1.523 177.950 176.600 -0.289 0.000 1.204 163 K CA 1.497 57.736 56.287 -0.080 0.000 1.206 163 K CB -0.677 31.794 32.500 -0.050 0.000 0.854 163 K HN 1.535 nan 8.250 nan 0.000 0.453 164 G N 2.114 110.512 108.800 -0.670 0.000 2.131 164 G HA2 -0.288 3.673 3.960 0.001 0.000 0.223 164 G HA3 -0.288 3.673 3.960 0.001 0.000 0.223 164 G C -0.099 174.251 174.900 -0.918 0.000 0.990 164 G CA -0.314 43.939 45.100 -1.412 0.000 0.671 164 G HN 0.564 nan 8.290 nan 0.000 0.521 165 Q N -0.039 119.491 119.800 -0.450 0.000 2.214 165 Q HA 0.691 5.031 4.340 0.001 0.000 0.251 165 Q C -0.453 175.588 176.000 0.068 0.000 0.936 165 Q CA -0.045 55.678 55.803 -0.134 0.000 0.894 165 Q CB 1.142 29.874 28.738 -0.010 0.000 1.252 165 Q HN 0.218 nan 8.270 nan 0.000 0.448 166 T N 2.253 116.850 114.554 0.071 0.000 2.991 166 T HA 0.271 4.621 4.350 0.001 0.000 0.303 166 T C -1.414 173.383 174.700 0.163 0.000 1.015 166 T CA -0.494 61.706 62.100 0.167 0.000 1.007 166 T CB 0.407 69.371 68.868 0.160 0.000 1.034 166 T HN 0.408 nan 8.240 nan 0.000 0.446 167 F N 4.281 124.300 119.950 0.114 0.000 2.438 167 F HA 0.563 5.090 4.527 0.001 0.000 0.360 167 F C -0.606 175.279 175.800 0.141 0.000 1.118 167 F CA -1.066 57.001 58.000 0.111 0.000 1.164 167 F CB 0.062 39.115 39.000 0.089 0.000 1.131 167 F HN 0.415 nan 8.300 nan 0.000 0.527 168 I N 7.693 128.170 120.570 -0.154 0.000 2.328 168 I HA 0.347 4.518 4.170 0.001 0.000 0.287 168 I C 0.577 176.860 176.117 0.276 0.000 1.012 168 I CA 0.038 61.428 61.300 0.150 0.000 1.195 168 I CB 1.426 39.575 38.000 0.249 0.000 1.350 168 I HN 0.601 nan 8.210 nan 0.000 0.464 169 R N 2.544 123.213 120.500 0.281 0.000 2.225 169 R HA 0.209 4.549 4.340 0.001 0.000 0.194 169 R C 0.501 176.462 176.300 -0.564 0.000 0.957 169 R CA 0.171 56.306 56.100 0.058 0.000 1.042 169 R CB 0.333 30.709 30.300 0.127 0.000 1.004 169 R HN 0.622 nan 8.270 nan 0.000 0.509 170 S N -0.545 115.028 115.700 -0.212 0.000 2.513 170 S HA 0.548 5.019 4.470 0.001 0.000 0.299 170 S C 0.800 175.453 174.600 0.088 0.000 1.087 170 S CA -0.452 57.599 58.200 -0.248 0.000 1.012 170 S CB 2.229 65.341 63.200 -0.148 0.000 1.044 170 S HN 0.142 nan 8.310 nan 0.000 0.485 171 A N 2.765 125.632 122.820 0.078 0.000 1.978 171 A HA -0.074 4.246 4.320 0.001 0.000 0.220 171 A C 1.795 179.456 177.584 0.128 0.000 1.170 171 A CA 2.027 54.184 52.037 0.200 0.000 0.636 171 A CB -1.065 18.018 19.000 0.139 0.000 0.810 171 A HN 0.936 nan 8.150 nan 0.000 0.448 172 E N -0.182 120.069 120.200 0.085 0.000 2.085 172 E HA -0.226 4.124 4.350 0.001 0.000 0.194 172 E C 2.155 178.829 176.600 0.124 0.000 0.994 172 E CA 1.604 58.053 56.400 0.082 0.000 0.801 172 E CB -0.311 29.420 29.700 0.051 0.000 0.743 172 E HN 0.757 nan 8.360 nan 0.000 0.453 173 Q N 0.454 120.347 119.800 0.155 0.000 2.096 173 Q HA -0.203 4.138 4.340 0.001 0.000 0.208 173 Q C 2.141 178.304 176.000 0.271 0.000 0.993 173 Q CA 1.747 57.670 55.803 0.200 0.000 0.862 173 Q CB -0.566 28.311 28.738 0.231 0.000 0.915 173 Q HN 0.373 nan 8.270 nan 0.000 0.416 174 L N -0.513 120.912 121.223 0.337 0.000 2.483 174 L HA -0.268 4.073 4.340 0.001 0.000 0.224 174 L C 2.130 179.259 176.870 0.432 0.000 1.135 174 L CA 0.878 56.008 54.840 0.483 0.000 0.790 174 L CB -1.246 40.892 42.059 0.132 0.000 0.911 174 L HN 0.182 nan 8.230 nan 0.000 0.445 175 A N 0.167 123.150 122.820 0.272 0.000 1.835 175 A HA -0.151 4.170 4.320 0.001 0.000 0.213 175 A C 2.299 180.030 177.584 0.244 0.000 1.210 175 A CA 1.174 53.342 52.037 0.219 0.000 0.605 175 A CB -0.494 18.592 19.000 0.142 0.000 0.860 175 A HN 0.409 nan 8.150 nan 0.000 0.447 176 Q N -0.505 119.415 119.800 0.200 0.000 1.956 176 Q HA -0.179 4.161 4.340 0.001 0.000 0.208 176 Q C 2.391 178.514 176.000 0.204 0.000 0.998 176 Q CA 1.654 57.556 55.803 0.165 0.000 0.855 176 Q CB -0.532 28.290 28.738 0.141 0.000 0.928 176 Q HN 0.644 nan 8.270 nan 0.000 0.418 177 A N 1.546 124.507 122.820 0.235 0.000 1.970 177 A HA -0.308 4.013 4.320 0.001 0.000 0.227 177 A C 1.726 179.309 177.584 -0.001 0.000 1.568 177 A CA 2.058 54.186 52.037 0.151 0.000 0.813 177 A CB -1.952 17.199 19.000 0.251 0.000 0.833 177 A HN 0.839 nan 8.150 nan 0.000 0.492 178 W N 0.899 122.123 121.300 -0.127 0.000 2.305 178 W HA -0.232 4.432 4.660 0.007 0.000 0.308 178 W C 2.197 178.706 176.519 -0.016 0.000 1.226 178 W CA 2.653 59.901 57.345 -0.161 0.000 1.253 178 W CB -0.312 29.244 29.460 0.161 0.000 1.146 178 W HN 0.550 nan 8.180 nan 0.000 0.507 179 K N -0.380 120.087 120.400 0.112 0.000 2.025 179 K HA -0.278 4.042 4.320 0.001 0.000 0.207 179 K C 2.290 178.890 176.600 0.001 0.000 1.049 179 K CA 1.662 57.984 56.287 0.058 0.000 0.933 179 K CB -1.155 31.435 32.500 0.151 0.000 0.714 179 K HN 0.246 nan 8.250 nan 0.000 0.438 180 Y N 0.646 120.878 120.300 -0.113 0.000 2.128 180 Y HA -0.275 4.278 4.550 0.005 0.000 0.284 180 Y C 2.043 177.828 175.900 -0.192 0.000 1.154 180 Y CA 1.018 59.050 58.100 -0.113 0.000 1.149 180 Y CB -0.101 38.321 38.460 -0.063 0.000 0.976 180 Y HN 0.229 nan 8.280 nan 0.000 0.505 181 A N -0.182 122.429 122.820 -0.347 0.000 2.139 181 A HA -0.182 4.139 4.320 0.001 0.000 0.221 181 A C 0.931 178.231 177.584 -0.473 0.000 1.159 181 A CA 1.336 53.058 52.037 -0.525 0.000 0.662 181 A CB -0.482 18.120 19.000 -0.663 0.000 0.796 181 A HN 0.549 nan 8.150 nan 0.000 0.463 191 R N -1.502 118.981 120.500 -0.028 0.000 2.739 191 R HA 0.855 5.195 4.340 0.001 0.000 0.271 191 R C -0.997 175.308 176.300 0.010 0.000 1.010 191 R CA 0.001 56.128 56.100 0.045 0.000 0.897 191 R CB 1.721 32.088 30.300 0.111 0.000 1.236 191 R HN 1.856 nan 8.270 nan 0.000 0.466 192 V N 0.159 120.128 119.914 0.092 0.000 3.182 192 V HA 0.797 4.918 4.120 0.001 0.000 0.308 192 V C -1.322 174.865 176.094 0.154 0.000 1.240 192 V CA -0.922 61.417 62.300 0.066 0.000 1.063 192 V CB 1.927 33.721 31.823 -0.048 0.000 1.076 192 V HN 0.939 nan 8.190 nan 0.000 0.446 193 I N 1.387 121.993 120.570 0.060 0.000 2.474 193 I HA 0.819 4.989 4.170 0.001 0.000 0.294 193 I C -1.177 174.899 176.117 -0.068 0.000 1.005 193 I CA -0.499 60.773 61.300 -0.047 0.000 1.113 193 I CB 1.865 39.853 38.000 -0.020 0.000 1.289 193 I HN 0.612 nan 8.210 nan 0.000 0.436 194 V N 7.407 127.254 119.914 -0.112 0.000 2.409 194 V HA 0.473 4.593 4.120 0.001 0.000 0.290 194 V C -0.737 175.317 176.094 -0.067 0.000 1.017 194 V CA -0.399 61.867 62.300 -0.055 0.000 0.841 194 V CB 1.612 33.443 31.823 0.013 0.000 1.003 194 V HN 0.817 nan 8.190 nan 0.000 0.426 195 E N 3.186 123.362 120.200 -0.040 0.000 2.207 195 E HA 0.646 4.996 4.350 0.001 0.000 0.270 195 E C 0.234 176.819 176.600 -0.026 0.000 0.927 195 E CA -0.747 55.650 56.400 -0.006 0.000 0.799 195 E CB 2.022 31.745 29.700 0.039 0.000 1.172 195 E HN 0.732 nan 8.360 nan 0.000 0.404 196 G N 1.592 110.394 108.800 0.003 0.000 2.457 196 G HA2 0.288 4.249 3.960 0.001 0.000 0.316 196 G HA3 0.288 4.249 3.960 0.001 0.000 0.316 196 G C 0.162 175.072 174.900 0.017 0.000 1.030 196 G CA -0.506 44.590 45.100 -0.007 0.000 1.073 196 G HN 0.349 nan 8.290 nan 0.000 0.430 197 V N 2.180 122.088 119.914 -0.010 0.000 2.901 197 V HA -0.175 3.945 4.120 0.001 0.000 0.290 197 V C 0.718 176.821 176.094 0.015 0.000 1.326 197 V CA 0.715 63.021 62.300 0.009 0.000 1.395 197 V CB 0.156 31.997 31.823 0.030 0.000 0.849 197 V HN 0.459 nan 8.190 nan 0.000 0.504 198 V N 5.496 125.403 119.914 -0.011 0.000 2.435 198 V HA 0.432 4.552 4.120 0.001 0.000 0.290 198 V C 0.082 176.111 176.094 -0.108 0.000 1.030 198 V CA -0.968 61.328 62.300 -0.007 0.000 0.881 198 V CB 1.756 33.598 31.823 0.032 0.000 0.983 198 V HN 0.787 nan 8.190 nan 0.000 0.445 199 K N 5.635 125.981 120.400 -0.090 0.000 2.354 199 K HA 0.464 4.785 4.320 0.001 0.000 0.257 199 K C -0.729 175.785 176.600 -0.143 0.000 1.062 199 K CA -0.457 55.701 56.287 -0.215 0.000 0.971 199 K CB -0.042 32.366 32.500 -0.153 0.000 1.305 199 K HN 0.489 nan 8.250 nan 0.000 0.449 200 F N 0.136 120.002 119.950 -0.139 0.000 2.408 200 F HA 0.462 4.989 4.527 0.000 0.000 0.325 200 F C 0.756 176.489 175.800 -0.111 0.000 1.082 200 F CA -0.856 57.064 58.000 -0.133 0.000 1.032 200 F CB 0.797 39.712 39.000 -0.141 0.000 1.259 200 F HN 0.250 nan 8.300 nan 0.000 0.503 201 D N 0.691 121.129 120.400 0.064 0.000 2.162 201 D HA 0.053 4.694 4.640 0.001 0.000 0.203 201 D C -0.102 176.416 176.300 0.364 0.000 0.967 201 D CA 1.715 55.771 54.000 0.094 0.000 0.840 201 D CB -0.119 40.704 40.800 0.037 0.000 0.972 201 D HN 0.517 nan 8.370 nan 0.000 0.482 202 F N -1.787 118.442 119.950 0.465 0.000 2.773 202 F HA 0.523 5.051 4.527 0.001 0.000 0.314 202 F C -1.047 174.801 175.800 0.080 0.000 1.160 202 F CA -1.309 56.933 58.000 0.403 0.000 0.920 202 F CB 1.334 40.478 39.000 0.240 0.000 1.323 202 F HN -0.418 nan 8.300 nan 0.000 0.457 203 E N 1.718 121.978 120.200 0.100 0.000 2.221 203 E HA 0.754 5.105 4.350 0.001 0.000 0.268 203 E C -1.079 175.447 176.600 -0.123 0.000 0.933 203 E CA -1.132 55.131 56.400 -0.228 0.000 0.809 203 E CB 3.024 32.504 29.700 -0.367 0.000 1.190 203 E HN 0.679 nan 8.360 nan 0.000 0.406 204 I N -2.097 118.407 120.570 -0.109 0.000 2.969 204 I HA 0.548 4.719 4.170 0.001 0.000 0.307 204 I C -0.810 175.275 176.117 -0.054 0.000 1.149 204 I CA -0.773 60.483 61.300 -0.074 0.000 1.008 204 I CB 2.537 40.548 38.000 0.019 0.000 1.232 204 I HN 0.190 nan 8.210 nan 0.000 0.435 205 T N 4.895 119.422 114.554 -0.046 0.000 2.772 205 T HA 0.491 4.841 4.350 0.001 0.000 0.288 205 T C -0.670 173.959 174.700 -0.118 0.000 0.994 205 T CA -0.216 61.792 62.100 -0.152 0.000 0.951 205 T CB 1.189 69.893 68.868 -0.272 0.000 0.933 205 T HN 0.455 nan 8.240 nan 0.000 0.447 206 L N 5.637 126.803 121.223 -0.095 0.000 2.287 206 L HA 0.481 4.821 4.340 0.001 0.000 0.280 206 L C -0.733 176.148 176.870 0.018 0.000 1.055 206 L CA -0.482 54.347 54.840 -0.018 0.000 0.863 206 L CB 0.027 42.085 42.059 -0.002 0.000 1.245 206 L HN 0.592 nan 8.230 nan 0.000 0.432 207 L N 4.923 126.149 121.223 0.005 0.000 2.385 207 L HA 0.328 4.668 4.340 0.001 0.000 0.281 207 L C 0.164 177.085 176.870 0.085 0.000 1.106 207 L CA 0.146 54.989 54.840 0.005 0.000 0.856 207 L CB 0.194 42.218 42.059 -0.059 0.000 1.186 207 L HN 0.540 nan 8.230 nan 0.000 0.453 208 T N 2.961 117.584 114.554 0.115 0.000 2.786 208 T HA 0.378 4.729 4.350 0.001 0.000 0.283 208 T C -0.440 174.315 174.700 0.092 0.000 0.992 208 T CA -0.393 61.751 62.100 0.074 0.000 0.954 208 T CB 2.159 71.092 68.868 0.109 0.000 0.934 208 T HN 0.265 nan 8.240 nan 0.000 0.440 209 V N 3.311 123.217 119.914 -0.013 0.000 2.435 209 V HA 0.700 4.821 4.120 0.001 0.000 0.290 209 V C -0.247 175.860 176.094 0.022 0.000 1.030 209 V CA -0.365 61.979 62.300 0.074 0.000 0.881 209 V CB 1.841 33.678 31.823 0.024 0.000 0.983 209 V HN 0.863 nan 8.190 nan 0.000 0.445 210 S N 5.476 121.272 115.700 0.161 0.000 2.448 210 S HA 0.866 5.336 4.470 0.001 0.000 0.320 210 S C -0.191 174.466 174.600 0.095 0.000 1.071 210 S CA 0.250 58.528 58.200 0.129 0.000 1.113 210 S CB 0.719 64.070 63.200 0.252 0.000 0.972 210 S HN 1.360 nan 8.310 nan 0.000 0.465 211 A N 3.621 126.364 122.820 -0.128 0.000 2.504 211 A HA 0.700 5.021 4.320 0.001 0.000 0.285 211 A C 0.980 178.145 177.584 -0.699 0.000 1.261 211 A CA -0.402 51.306 52.037 -0.549 0.000 0.741 211 A CB 0.258 19.075 19.000 -0.305 0.000 1.327 211 A HN 0.911 nan 8.150 nan 0.000 0.441 212 V N 0.714 120.107 119.914 -0.869 0.000 2.380 212 V HA -0.171 3.950 4.120 0.001 0.000 0.251 212 V C 1.346 177.365 176.094 -0.124 0.000 1.063 212 V CA 3.053 65.122 62.300 -0.386 0.000 1.055 212 V CB -0.667 31.018 31.823 -0.229 0.000 0.657 212 V HN 0.924 nan 8.190 nan 0.000 0.455 213 D N -1.452 118.881 120.400 -0.111 0.000 2.370 213 D HA 0.372 5.012 4.640 0.001 0.000 0.230 213 D C 0.794 177.096 176.300 0.003 0.000 1.143 213 D CA 0.816 54.804 54.000 -0.019 0.000 0.834 213 D CB -0.015 40.793 40.800 0.013 0.000 0.944 213 D HN 0.711 nan 8.370 nan 0.000 0.504 214 G N -0.728 108.045 108.800 -0.045 0.000 2.548 214 G HA2 -0.152 3.809 3.960 0.001 0.000 0.208 214 G HA3 -0.152 3.809 3.960 0.001 0.000 0.208 214 G C -1.035 173.774 174.900 -0.153 0.000 1.308 214 G CA -0.346 44.698 45.100 -0.093 0.000 0.924 214 G HN 0.302 nan 8.290 nan 0.000 0.540 215 V N 1.519 121.255 119.914 -0.296 0.000 2.394 215 V HA 0.688 4.809 4.120 0.001 0.000 0.282 215 V C 0.084 175.727 176.094 -0.752 0.000 1.031 215 V CA -0.295 61.753 62.300 -0.419 0.000 0.881 215 V CB 1.275 32.859 31.823 -0.398 0.000 0.982 215 V HN 0.818 nan 8.190 nan 0.000 0.451 216 H N 3.595 122.346 119.070 -0.532 0.000 2.797 216 H HA 0.723 5.280 4.556 0.001 0.000 0.372 216 H C -1.193 173.726 175.328 -0.682 0.000 1.168 216 H CA -0.412 55.324 56.048 -0.519 0.000 1.163 216 H CB 1.885 31.515 29.762 -0.220 0.000 1.778 216 H HN 0.509 nan 8.280 nan 0.000 0.551 217 F N -0.026 119.975 119.950 0.085 0.000 2.532 217 F HA 0.447 4.974 4.527 0.000 0.000 0.321 217 F C -0.128 175.679 175.800 0.011 0.000 1.089 217 F CA -0.817 57.199 58.000 0.026 0.000 0.926 217 F CB 1.177 40.176 39.000 -0.000 0.000 1.168 217 F HN 0.385 nan 8.300 nan 0.000 0.459 218 C N 1.625 121.030 119.300 0.175 0.000 2.422 218 C HA 0.722 5.183 4.460 0.001 0.000 0.364 218 C C 0.764 175.800 174.990 0.076 0.000 1.251 218 C CA -0.825 58.236 59.018 0.072 0.000 2.441 218 C CB 0.670 28.413 27.740 0.006 0.000 2.393 218 C HN 0.938 nan 8.230 nan 0.000 0.606 219 A N 3.574 126.411 122.820 0.029 0.000 2.531 219 A HA 0.392 4.713 4.320 0.001 0.000 0.236 219 A C -2.108 175.478 177.584 0.003 0.000 1.062 219 A CA -0.467 51.581 52.037 0.018 0.000 0.760 219 A CB -0.582 18.423 19.000 0.008 0.000 0.995 219 A HN 0.741 nan 8.150 nan 0.000 0.501 220 P HA 0.148 nan 4.420 nan 0.000 0.265 220 P C -0.648 176.622 177.300 -0.050 0.000 1.193 220 P CA 0.150 63.238 63.100 -0.020 0.000 0.765 220 P CB 0.421 32.121 31.700 0.001 0.000 0.823 221 V N 4.148 124.006 119.914 -0.094 0.000 2.350 221 V HA 0.486 4.606 4.120 0.001 0.000 0.276 221 V C 1.135 177.043 176.094 -0.310 0.000 1.028 221 V CA -0.116 62.075 62.300 -0.180 0.000 0.860 221 V CB 0.996 32.725 31.823 -0.156 0.000 0.990 221 V HN 0.746 nan 8.190 nan 0.000 0.453 222 G N 3.534 111.913 108.800 -0.701 0.000 2.502 222 G HA2 0.706 4.667 3.960 0.001 0.000 0.305 222 G HA3 0.706 4.667 3.960 0.001 0.000 0.305 222 G C -0.809 173.144 174.900 -1.579 0.000 1.190 222 G CA -0.305 44.177 45.100 -1.030 0.000 0.933 222 G HN 1.053 nan 8.290 nan 0.000 0.503 223 H N -2.295 116.079 119.070 -1.160 0.000 3.003 223 H HA 0.682 5.239 4.556 0.001 0.000 0.327 223 H C -0.941 174.351 175.328 -0.060 0.000 1.353 223 H CA -1.106 54.474 56.048 -0.779 0.000 1.142 223 H CB 1.408 30.997 29.762 -0.288 0.000 1.864 223 H HN 0.608 nan 8.280 nan 0.000 0.529 224 R N 1.652 122.386 120.500 0.391 0.000 2.480 224 R HA 0.333 4.673 4.340 0.001 0.000 0.306 224 R C -1.170 175.361 176.300 0.385 0.000 0.958 224 R CA -0.767 55.592 56.100 0.432 0.000 0.861 224 R CB 1.290 31.863 30.300 0.454 0.000 1.171 224 R HN 0.732 nan 8.270 nan 0.000 0.445 225 Q N 2.482 122.487 119.800 0.341 0.000 2.257 225 Q HA 0.291 4.632 4.340 0.001 0.000 0.262 225 Q C -1.006 175.106 176.000 0.186 0.000 0.997 225 Q CA -0.585 55.383 55.803 0.275 0.000 0.873 225 Q CB 2.572 31.482 28.738 0.287 0.000 1.312 225 Q HN 0.644 nan 8.270 nan 0.000 0.450 226 E N 1.282 121.565 120.200 0.139 0.000 2.307 226 E HA 0.092 4.442 4.350 0.001 0.000 0.280 226 E C -1.295 175.352 176.600 0.078 0.000 0.900 226 E CA -0.264 56.194 56.400 0.097 0.000 0.790 226 E CB 0.844 30.590 29.700 0.077 0.000 1.261 226 E HN 0.559 nan 8.360 nan 0.000 0.405 227 D N 3.563 124.006 120.400 0.072 0.000 2.751 227 D HA -0.201 4.440 4.640 0.001 0.000 0.233 227 D C 0.611 176.958 176.300 0.078 0.000 1.149 227 D CA 2.420 56.460 54.000 0.067 0.000 0.682 227 D CB -1.213 39.615 40.800 0.046 0.000 1.068 227 D HN 1.038 nan 8.370 nan 0.000 0.429 228 G N -0.312 108.547 108.800 0.097 0.000 2.143 228 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 228 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 228 G C -0.163 174.790 174.900 0.088 0.000 0.991 228 G CA 0.382 45.541 45.100 0.099 0.000 0.689 228 G HN 0.568 nan 8.290 nan 0.000 0.522 229 D N -0.701 119.752 120.400 0.088 0.000 2.787 229 D HA 0.424 5.065 4.640 0.001 0.000 0.246 229 D C 0.210 176.572 176.300 0.102 0.000 1.150 229 D CA -0.579 53.465 54.000 0.074 0.000 0.864 229 D CB 1.416 42.230 40.800 0.022 0.000 1.481 229 D HN 0.276 nan 8.370 nan 0.000 0.509 230 Y N 2.102 122.420 120.300 0.030 0.000 2.497 230 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 230 Y C 0.685 176.633 175.900 0.080 0.000 1.199 230 Y CA 0.022 58.151 58.100 0.048 0.000 1.425 230 Y CB 0.790 39.222 38.460 -0.046 0.000 1.291 230 Y HN 0.191 nan 8.280 nan 0.000 0.562 231 R N 2.559 123.033 120.500 -0.044 0.000 2.140 231 R HA 0.250 4.590 4.340 0.001 0.000 0.200 231 R C -0.468 175.790 176.300 -0.070 0.000 1.069 231 R CA 0.408 56.433 56.100 -0.125 0.000 1.088 231 R CB -0.264 30.058 30.300 0.037 0.000 1.012 231 R HN 0.824 nan 8.270 nan 0.000 0.500 232 E N -0.174 120.180 120.200 0.256 0.000 2.393 232 E HA 0.445 4.795 4.350 0.001 0.000 0.273 232 E C -1.112 175.836 176.600 0.580 0.000 0.918 232 E CA -0.603 56.057 56.400 0.433 0.000 0.773 232 E CB 2.353 32.329 29.700 0.460 0.000 1.275 232 E HN 0.087 nan 8.360 nan 0.000 0.451 233 S N -0.001 115.993 115.700 0.491 0.000 2.588 233 S HA 0.872 5.343 4.470 0.001 0.000 0.275 233 S C -1.612 173.130 174.600 0.237 0.000 1.130 233 S CA -1.083 57.159 58.200 0.070 0.000 0.855 233 S CB 0.922 64.049 63.200 -0.122 0.000 1.116 233 S HN 0.653 nan 8.310 nan 0.000 0.472 234 W N -0.015 121.350 121.300 0.109 0.000 3.074 234 W HA 0.809 5.470 4.660 0.002 0.000 0.332 234 W C -1.423 175.117 176.519 0.035 0.000 1.253 234 W CA -0.772 56.612 57.345 0.065 0.000 1.180 234 W CB 1.091 30.577 29.460 0.045 0.000 1.445 234 W HN 0.900 nan 8.180 nan 0.000 0.573 235 Q N 1.898 121.846 119.800 0.247 0.000 2.320 235 Q HA 0.429 4.769 4.340 0.001 0.000 0.272 235 Q C -2.871 173.215 176.000 0.144 0.000 1.023 235 Q CA -1.986 53.894 55.803 0.130 0.000 0.855 235 Q CB 3.612 32.378 28.738 0.046 0.000 1.367 235 Q HN 0.251 nan 8.270 nan 0.000 0.406 236 P HA 0.116 nan 4.420 nan 0.000 0.288 236 P C -1.328 176.046 177.300 0.123 0.000 1.267 236 P CA -0.477 62.672 63.100 0.081 0.000 0.815 236 P CB 1.097 32.826 31.700 0.048 0.000 0.989 237 Q N 1.953 121.804 119.800 0.086 0.000 2.297 237 Q HA 0.033 4.374 4.340 0.001 0.000 0.267 237 Q C -0.127 175.860 176.000 -0.022 0.000 1.006 237 Q CA 0.319 56.163 55.803 0.068 0.000 0.896 237 Q CB 0.264 28.968 28.738 -0.057 0.000 1.186 237 Q HN 0.308 nan 8.270 nan 0.000 0.392 238 Q N 4.455 124.212 119.800 -0.073 0.000 2.289 238 Q HA 0.378 4.719 4.340 0.001 0.000 0.273 238 Q C -0.822 175.159 176.000 -0.030 0.000 1.029 238 Q CA 0.197 55.970 55.803 -0.050 0.000 0.896 238 Q CB 0.287 28.991 28.738 -0.057 0.000 1.182 238 Q HN 0.773 nan 8.270 nan 0.000 0.385 239 M N 0.540 120.185 119.600 0.075 0.000 2.773 239 M HA 0.452 4.932 4.480 0.001 0.000 0.270 239 M C -0.849 175.524 176.300 0.122 0.000 1.238 239 M CA -1.117 54.300 55.300 0.195 0.000 0.832 239 M CB 1.403 34.195 32.600 0.320 0.000 1.672 239 M HN 0.508 nan 8.290 nan 0.000 0.480 240 S N -0.342 115.430 115.700 0.120 0.000 2.585 240 S HA 0.404 4.875 4.470 0.001 0.000 0.273 240 S C -2.225 172.400 174.600 0.042 0.000 1.339 240 S CA -0.749 57.491 58.200 0.067 0.000 1.028 240 S CB 0.384 63.617 63.200 0.056 0.000 0.906 240 S HN 0.620 nan 8.310 nan 0.000 0.528 241 P HA -0.077 nan 4.420 nan 0.000 0.217 241 P C 1.658 178.956 177.300 -0.003 0.000 1.150 241 P CA 0.430 63.534 63.100 0.007 0.000 0.832 241 P CB -0.061 31.644 31.700 0.007 0.000 0.787 242 L N -0.099 121.127 121.223 0.005 0.000 2.017 242 L HA -0.096 4.245 4.340 0.001 0.000 0.208 242 L C 2.245 179.110 176.870 -0.008 0.000 1.073 242 L CA 2.193 57.032 54.840 -0.003 0.000 0.745 242 L CB -1.570 40.492 42.059 0.004 0.000 0.894 242 L HN -0.110 nan 8.230 nan 0.000 0.432 243 A N -0.599 122.225 122.820 0.007 0.000 1.902 243 A HA -0.204 4.117 4.320 0.001 0.000 0.217 243 A C 2.253 179.826 177.584 -0.017 0.000 1.181 243 A CA 1.931 53.971 52.037 0.005 0.000 0.623 243 A CB -1.073 17.950 19.000 0.038 0.000 0.818 243 A HN 0.506 nan 8.150 nan 0.000 0.443 244 L N 0.005 121.218 121.223 -0.017 0.000 2.046 244 L HA -0.142 4.198 4.340 0.001 0.000 0.208 244 L C 2.163 178.957 176.870 -0.127 0.000 1.077 244 L CA 2.488 57.290 54.840 -0.063 0.000 0.747 244 L CB -0.691 41.340 42.059 -0.047 0.000 0.896 244 L HN 0.568 nan 8.230 nan 0.000 0.432 245 E N -0.663 119.481 120.200 -0.094 0.000 2.038 245 E HA -0.265 4.085 4.350 0.001 0.000 0.195 245 E C 2.283 178.814 176.600 -0.115 0.000 1.000 245 E CA 1.570 57.906 56.400 -0.106 0.000 0.803 245 E CB -0.050 29.615 29.700 -0.058 0.000 0.750 245 E HN 0.497 nan 8.360 nan 0.000 0.448 246 R N 0.071 120.524 120.500 -0.078 0.000 2.083 246 R HA -0.160 4.181 4.340 0.001 0.000 0.237 246 R C 2.417 178.664 176.300 -0.089 0.000 1.137 246 R CA 1.160 57.220 56.100 -0.067 0.000 0.951 246 R CB -0.457 29.820 30.300 -0.038 0.000 0.851 246 R HN 0.138 nan 8.270 nan 0.000 0.434 247 A N 1.521 124.277 122.820 -0.108 0.000 1.883 247 A HA -0.240 4.081 4.320 0.001 0.000 0.217 247 A C 2.143 179.604 177.584 -0.206 0.000 1.186 247 A CA 1.413 53.375 52.037 -0.124 0.000 0.624 247 A CB -0.472 18.458 19.000 -0.118 0.000 0.822 247 A HN 0.362 nan 8.150 nan 0.000 0.444 248 Q N -1.045 118.535 119.800 -0.367 0.000 2.124 248 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 248 Q C 2.138 177.991 176.000 -0.244 0.000 0.977 248 Q CA 1.592 56.985 55.803 -0.683 0.000 0.850 248 Q CB -0.146 27.988 28.738 -1.007 0.000 0.901 248 Q HN 0.850 nan 8.270 nan 0.000 0.429 249 E N 0.671 120.781 120.200 -0.150 0.000 2.077 249 E HA -0.188 4.163 4.350 0.001 0.000 0.193 249 E C 1.895 178.466 176.600 -0.049 0.000 0.989 249 E CA 0.797 57.161 56.400 -0.060 0.000 0.800 249 E CB 0.003 29.669 29.700 -0.056 0.000 0.746 249 E HN 0.323 nan 8.360 nan 0.000 0.452 250 I N 0.840 121.371 120.570 -0.065 0.000 2.179 250 I HA -0.276 3.895 4.170 0.001 0.000 0.242 250 I C 2.570 178.646 176.117 -0.069 0.000 1.088 250 I CA 1.044 62.302 61.300 -0.070 0.000 1.357 250 I CB -0.339 37.638 38.000 -0.038 0.000 1.051 250 I HN 0.179 nan 8.210 nan 0.000 0.409 251 A N 0.857 123.674 122.820 -0.006 0.000 1.883 251 A HA -0.281 4.040 4.320 0.001 0.000 0.217 251 A C 2.419 180.025 177.584 0.035 0.000 1.186 251 A CA 2.099 54.173 52.037 0.061 0.000 0.624 251 A CB -0.736 18.376 19.000 0.187 0.000 0.822 251 A HN 0.388 nan 8.150 nan 0.000 0.444 252 R N -0.106 120.465 120.500 0.119 0.000 2.080 252 R HA -0.185 4.156 4.340 0.001 0.000 0.236 252 R C 2.169 178.422 176.300 -0.079 0.000 1.137 252 R CA 2.063 58.184 56.100 0.035 0.000 0.943 252 R CB -0.324 30.036 30.300 0.101 0.000 0.846 252 R HN 0.513 nan 8.270 nan 0.000 0.431 253 K N -0.186 120.166 120.400 -0.081 0.000 2.044 253 K HA -0.143 4.178 4.320 0.001 0.000 0.210 253 K C 2.069 178.566 176.600 -0.172 0.000 1.049 253 K CA 1.827 58.043 56.287 -0.119 0.000 0.927 253 K CB -0.171 32.257 32.500 -0.120 0.000 0.713 253 K HN 0.066 nan 8.250 nan 0.000 0.443 254 V N 1.204 120.986 119.914 -0.220 0.000 2.261 254 V HA -0.243 3.878 4.120 0.001 0.000 0.246 254 V C 2.377 178.307 176.094 -0.274 0.000 1.047 254 V CA 2.023 64.159 62.300 -0.273 0.000 1.015 254 V CB -0.480 31.146 31.823 -0.328 0.000 0.642 254 V HN 0.314 nan 8.190 nan 0.000 0.446 255 V N -1.337 118.357 119.914 -0.366 0.000 2.407 255 V HA -0.206 3.915 4.120 0.001 0.000 0.248 255 V C 2.152 177.991 176.094 -0.426 0.000 1.055 255 V CA 1.965 63.855 62.300 -0.683 0.000 1.049 255 V CB -0.715 30.455 31.823 -1.089 0.000 0.662 255 V HN 0.462 nan 8.190 nan 0.000 0.455 256 L N 0.386 121.457 121.223 -0.253 0.000 2.093 256 L HA 0.011 4.352 4.340 0.001 0.000 0.208 256 L C 3.033 179.835 176.870 -0.113 0.000 1.085 256 L CA 1.507 56.258 54.840 -0.148 0.000 0.755 256 L CB -0.852 41.143 42.059 -0.106 0.000 0.904 256 L HN 0.468 nan 8.230 nan 0.000 0.435 257 A N 0.102 122.847 122.820 -0.125 0.000 1.930 257 A HA -0.130 4.190 4.320 0.001 0.000 0.217 257 A C 2.219 179.767 177.584 -0.060 0.000 1.175 257 A CA 1.179 53.162 52.037 -0.090 0.000 0.627 257 A CB -0.511 18.424 19.000 -0.108 0.000 0.815 257 A HN 0.343 nan 8.150 nan 0.000 0.443 258 L N -1.161 120.023 121.223 -0.064 0.000 2.093 258 L HA 0.151 4.491 4.340 0.001 0.000 0.208 258 L C 1.458 178.365 176.870 0.060 0.000 1.085 258 L CA 0.664 55.520 54.840 0.026 0.000 0.755 258 L CB -0.993 41.136 42.059 0.117 0.000 0.904 258 L HN 0.653 nan 8.230 nan 0.000 0.435 259 G N -1.024 107.797 108.800 0.035 0.000 2.758 259 G HA2 0.239 4.199 3.960 0.001 0.000 0.686 259 G HA3 0.239 4.199 3.960 0.001 0.000 0.686 259 G C 0.075 175.068 174.900 0.153 0.000 1.389 259 G CA -0.478 44.654 45.100 0.053 0.000 0.845 259 G HN 0.835 nan 8.290 nan 0.000 0.572 260 G N -1.022 107.822 108.800 0.073 0.000 2.733 260 G HA2 0.289 4.250 3.960 0.001 0.000 0.686 260 G HA3 0.289 4.250 3.960 0.001 0.000 0.686 260 G C -0.390 174.672 174.900 0.271 0.000 1.373 260 G CA 0.150 45.285 45.100 0.058 0.000 0.838 260 G HN 1.858 nan 8.290 nan 0.000 0.588 261 Y N 0.638 121.049 120.300 0.185 0.000 2.319 261 Y HA 0.618 5.168 4.550 0.001 0.000 0.328 261 Y C 1.267 177.280 175.900 0.189 0.000 1.133 261 Y CA -0.021 58.194 58.100 0.191 0.000 1.265 261 Y CB 1.269 39.810 38.460 0.136 0.000 1.218 261 Y HN 1.662 nan 8.280 nan 0.000 0.508 262 G N 1.823 110.858 108.800 0.393 0.000 2.320 262 G HA2 0.266 4.227 3.960 0.001 0.000 0.297 262 G HA3 0.266 4.227 3.960 0.001 0.000 0.297 262 G C -2.531 172.557 174.900 0.314 0.000 1.344 262 G CA -1.046 44.212 45.100 0.264 0.000 0.851 262 G HN 0.487 nan 8.290 nan 0.000 0.567 263 L N 0.370 121.804 121.223 0.351 0.000 2.289 263 L HA 0.861 5.202 4.340 0.001 0.000 0.285 263 L C -1.294 175.520 176.870 -0.092 0.000 1.049 263 L CA -0.672 54.259 54.840 0.151 0.000 0.804 263 L CB 0.492 42.575 42.059 0.039 0.000 1.195 263 L HN 0.415 nan 8.230 nan 0.000 0.428 264 F N 2.131 122.083 119.950 0.003 0.000 2.492 264 F HA 0.623 5.150 4.527 0.000 0.000 0.327 264 F C 0.961 176.728 175.800 -0.055 0.000 1.079 264 F CA -0.670 57.325 58.000 -0.009 0.000 0.967 264 F CB 2.079 41.093 39.000 0.023 0.000 1.169 264 F HN 0.569 nan 8.300 nan 0.000 0.472 265 G N 1.988 110.833 108.800 0.074 0.000 2.504 265 G HA2 0.503 4.463 3.960 0.001 0.000 0.326 265 G HA3 0.503 4.463 3.960 0.001 0.000 0.326 265 G C -1.239 173.598 174.900 -0.106 0.000 1.073 265 G CA -0.448 44.584 45.100 -0.114 0.000 1.030 265 G HN 0.445 nan 8.290 nan 0.000 0.448 266 V N 3.194 123.078 119.914 -0.050 0.000 2.408 266 V HA 0.174 4.295 4.120 0.001 0.000 0.267 266 V C 0.302 176.302 176.094 -0.157 0.000 1.047 266 V CA -0.445 61.849 62.300 -0.010 0.000 0.937 266 V CB 0.893 32.770 31.823 0.090 0.000 0.999 266 V HN 0.702 nan 8.190 nan 0.000 0.472 267 E N 5.727 125.765 120.200 -0.269 0.000 2.167 267 E HA 0.601 4.952 4.350 0.001 0.000 0.284 267 E C -0.995 175.289 176.600 -0.527 0.000 1.016 267 E CA -0.265 55.908 56.400 -0.379 0.000 0.817 267 E CB 1.264 30.725 29.700 -0.398 0.000 1.080 267 E HN 0.519 nan 8.360 nan 0.000 0.397 268 L N 2.661 123.601 121.223 -0.470 0.000 2.393 268 L HA 0.543 4.883 4.340 0.001 0.000 0.260 268 L C -0.948 175.604 176.870 -0.531 0.000 1.002 268 L CA -1.038 53.505 54.840 -0.496 0.000 0.818 268 L CB 1.219 43.151 42.059 -0.211 0.000 1.369 268 L HN 0.384 nan 8.230 nan 0.000 0.412 269 F N 0.978 120.772 119.950 -0.260 0.000 2.443 269 F HA 0.615 5.142 4.527 -0.000 0.000 0.335 269 F C -0.008 175.639 175.800 -0.255 0.000 1.104 269 F CA -1.160 56.607 58.000 -0.388 0.000 1.013 269 F CB 1.857 40.679 39.000 -0.296 0.000 1.136 269 F HN -0.083 nan 8.300 nan 0.000 0.470 270 V N 2.364 122.172 119.914 -0.177 0.000 2.378 270 V HA 0.340 4.460 4.120 0.001 0.000 0.288 270 V C -0.752 175.151 176.094 -0.319 0.000 1.016 270 V CA -0.704 61.389 62.300 -0.345 0.000 0.840 270 V CB 1.338 32.715 31.823 -0.744 0.000 0.994 270 V HN 0.884 nan 8.190 nan 0.000 0.431 271 C N 5.077 124.297 119.300 -0.133 0.000 2.409 271 C HA 0.753 5.214 4.460 0.001 0.000 0.297 271 C C 1.403 176.363 174.990 -0.051 0.000 1.083 271 C CA 0.012 58.992 59.018 -0.064 0.000 1.515 271 C CB -0.615 27.132 27.740 0.012 0.000 1.869 271 C HN 1.324 nan 8.230 nan 0.000 0.413 272 G N 3.760 112.530 108.800 -0.051 0.000 2.596 272 G HA2 -0.272 3.689 3.960 0.001 0.000 0.304 272 G HA3 -0.272 3.689 3.960 0.001 0.000 0.304 272 G C 0.455 175.357 174.900 0.003 0.000 1.189 272 G CA 0.959 46.060 45.100 0.002 0.000 0.986 272 G HN 0.553 nan 8.290 nan 0.000 0.548 273 D N 2.349 122.754 120.400 0.009 0.000 2.339 273 D HA 0.205 4.845 4.640 0.001 0.000 0.217 273 D C 0.625 176.925 176.300 -0.000 0.000 1.050 273 D CA 0.556 54.562 54.000 0.010 0.000 0.856 273 D CB 0.224 41.032 40.800 0.014 0.000 0.922 273 D HN 0.470 nan 8.370 nan 0.000 0.518 274 E N 0.648 120.845 120.200 -0.005 0.000 2.277 274 E HA 0.421 4.771 4.350 0.001 0.000 0.274 274 E C 0.044 176.638 176.600 -0.010 0.000 1.022 274 E CA -0.757 55.644 56.400 0.000 0.000 0.853 274 E CB 2.455 32.164 29.700 0.015 0.000 1.086 274 E HN -0.217 nan 8.360 nan 0.000 0.397 275 V N 2.493 122.407 119.914 -0.000 0.000 2.709 275 V HA 0.445 4.565 4.120 0.001 0.000 0.308 275 V C -0.437 175.672 176.094 0.026 0.000 1.062 275 V CA -0.822 61.474 62.300 -0.005 0.000 0.901 275 V CB 1.646 33.453 31.823 -0.026 0.000 1.003 275 V HN 0.466 nan 8.190 nan 0.000 0.425 276 I N 3.922 124.515 120.570 0.039 0.000 2.465 276 I HA 0.436 4.607 4.170 0.001 0.000 0.291 276 I C -0.464 175.651 176.117 -0.003 0.000 1.014 276 I CA -0.300 61.045 61.300 0.074 0.000 1.093 276 I CB 1.756 39.858 38.000 0.169 0.000 1.267 276 I HN 0.610 nan 8.210 nan 0.000 0.431 277 F N 4.949 124.830 119.950 -0.114 0.000 2.443 277 F HA 0.310 4.836 4.527 -0.001 0.000 0.353 277 F C 1.202 176.859 175.800 -0.238 0.000 1.101 277 F CA 0.704 58.592 58.000 -0.185 0.000 1.226 277 F CB 1.244 40.169 39.000 -0.125 0.000 1.140 277 F HN 0.583 nan 8.300 nan 0.000 0.557 278 S N 3.009 118.035 115.700 -1.123 0.000 2.942 278 S HA 0.246 4.717 4.470 0.001 0.000 0.220 278 S C -0.256 173.603 174.600 -1.236 0.000 0.945 278 S CA 0.494 58.088 58.200 -1.011 0.000 0.851 278 S CB -0.232 62.278 63.200 -1.150 0.000 0.820 278 S HN 0.849 nan 8.310 nan 0.000 0.624 279 E N -0.840 118.563 120.200 -1.329 0.000 2.425 279 E HA 0.665 5.015 4.350 0.001 0.000 0.272 279 E C -1.676 174.669 176.600 -0.426 0.000 1.061 279 E CA -1.015 54.891 56.400 -0.825 0.000 0.877 279 E CB 1.644 31.158 29.700 -0.311 0.000 1.590 279 E HN 0.204 nan 8.360 nan 0.000 0.462 280 V N 0.822 120.728 119.914 -0.013 0.000 2.891 280 V HA 0.549 4.670 4.120 0.001 0.000 0.304 280 V C -1.638 174.531 176.094 0.124 0.000 1.171 280 V CA 0.044 62.416 62.300 0.121 0.000 0.943 280 V CB 2.195 34.212 31.823 0.323 0.000 1.037 280 V HN 0.903 nan 8.190 nan 0.000 0.427 281 S N 7.027 122.791 115.700 0.106 0.000 2.429 281 S HA 0.631 5.102 4.470 0.001 0.000 0.302 281 S C -2.464 172.168 174.600 0.053 0.000 1.115 281 S CA -1.488 56.766 58.200 0.089 0.000 1.095 281 S CB 1.645 64.919 63.200 0.124 0.000 0.987 281 S HN 0.726 nan 8.310 nan 0.000 0.474 282 P HA 0.213 nan 4.420 nan 0.000 0.226 282 P C -0.349 176.724 177.300 -0.379 0.000 1.758 282 P CA -0.118 62.830 63.100 -0.253 0.000 0.896 282 P CB -0.779 30.868 31.700 -0.089 0.000 1.784 283 R N -2.126 118.181 120.500 -0.322 0.000 2.780 283 R HA 0.517 4.857 4.340 0.001 0.000 0.280 283 R C -3.485 172.601 176.300 -0.356 0.000 1.016 283 R CA -2.122 53.726 56.100 -0.419 0.000 0.854 283 R CB -0.566 29.592 30.300 -0.237 0.000 1.293 283 R HN -0.299 nan 8.270 nan 0.000 0.483 284 P HA -0.006 nan 4.420 nan 0.000 0.267 284 P C -1.119 176.122 177.300 -0.098 0.000 1.200 284 P CA 0.260 63.187 63.100 -0.289 0.000 0.772 284 P CB 0.297 31.828 31.700 -0.280 0.000 0.855 285 H N 2.651 121.594 119.070 -0.212 0.000 2.524 285 H HA 0.086 4.642 4.556 0.000 0.000 0.353 285 H C 0.673 175.899 175.328 -0.171 0.000 1.136 285 H CA -0.502 55.444 56.048 -0.170 0.000 1.193 285 H CB 1.567 31.215 29.762 -0.191 0.000 1.558 285 H HN 0.404 nan 8.280 nan 0.000 0.515 286 D N 2.263 122.405 120.400 -0.429 0.000 2.126 286 D HA -0.272 4.368 4.640 0.001 0.000 0.190 286 D C 1.704 177.727 176.300 -0.462 0.000 1.001 286 D CA 2.594 56.431 54.000 -0.272 0.000 0.841 286 D CB -1.073 39.650 40.800 -0.129 0.000 0.949 286 D HN 0.664 nan 8.370 nan 0.000 0.446 287 T N -2.700 111.430 114.554 -0.706 0.000 2.849 287 T HA -0.064 4.286 4.350 0.001 0.000 0.270 287 T C 2.138 176.609 174.700 -0.382 0.000 1.066 287 T CA 1.440 63.013 62.100 -0.878 0.000 1.130 287 T CB -1.273 67.223 68.868 -0.620 0.000 0.864 287 T HN 0.341 nan 8.240 nan 0.000 0.481 288 G N 0.528 109.214 108.800 -0.191 0.000 2.776 288 G HA2 0.087 4.047 3.960 0.001 0.000 0.209 288 G HA3 0.087 4.047 3.960 0.001 0.000 0.209 288 G C 1.365 176.207 174.900 -0.095 0.000 1.145 288 G CA 0.097 45.102 45.100 -0.158 0.000 0.791 288 G HN 0.508 nan 8.290 nan 0.000 0.530 289 M N 0.038 119.643 119.600 0.007 0.000 2.446 289 M HA -0.031 4.449 4.480 0.001 0.000 0.263 289 M C 2.521 178.919 176.300 0.164 0.000 1.066 289 M CA 0.521 55.942 55.300 0.202 0.000 1.087 289 M CB -0.082 32.695 32.600 0.294 0.000 1.406 289 M HN 0.189 nan 8.290 nan 0.000 0.459 290 V N 0.844 120.811 119.914 0.088 0.000 2.490 290 V HA -0.236 3.884 4.120 0.001 0.000 0.250 290 V C 2.336 178.483 176.094 0.088 0.000 1.061 290 V CA 2.542 64.904 62.300 0.104 0.000 1.064 290 V CB -0.710 31.163 31.823 0.084 0.000 0.670 290 V HN 0.683 nan 8.190 nan 0.000 0.461 291 T N -2.058 112.520 114.554 0.040 0.000 3.025 291 T HA -0.110 4.241 4.350 0.001 0.000 0.270 291 T C 1.684 176.433 174.700 0.083 0.000 1.126 291 T CA 1.541 63.653 62.100 0.020 0.000 1.105 291 T CB -0.596 68.230 68.868 -0.070 0.000 0.884 291 T HN 0.512 nan 8.240 nan 0.000 0.522 292 L N -0.620 120.693 121.223 0.150 0.000 2.275 292 L HA 0.296 4.637 4.340 0.001 0.000 0.215 292 L C 2.360 179.320 176.870 0.149 0.000 1.119 292 L CA 1.013 55.962 54.840 0.181 0.000 0.790 292 L CB -0.233 41.951 42.059 0.208 0.000 0.919 292 L HN 0.331 nan 8.230 nan 0.000 0.443 293 I N -2.032 118.625 120.570 0.145 0.000 4.456 293 I HA -0.055 4.116 4.170 0.001 0.000 0.329 293 I C 2.057 178.302 176.117 0.213 0.000 1.313 293 I CA 0.366 61.759 61.300 0.155 0.000 1.205 293 I CB 0.504 38.580 38.000 0.126 0.000 1.179 293 I HN 0.143 nan 8.210 nan 0.000 0.419 294 S N -0.510 115.291 115.700 0.167 0.000 2.548 294 S HA 0.255 4.725 4.470 0.001 0.000 0.215 294 S C 0.590 175.193 174.600 0.004 0.000 0.976 294 S CA -0.231 58.059 58.200 0.149 0.000 0.908 294 S CB 0.113 63.364 63.200 0.084 0.000 0.781 294 S HN 0.438 nan 8.310 nan 0.000 0.519 295 Q N 0.353 120.123 119.800 -0.049 0.000 2.495 295 Q HA 0.276 4.617 4.340 0.001 0.000 0.287 295 Q C -0.404 175.473 176.000 -0.205 0.000 1.078 295 Q CA -0.463 55.132 55.803 -0.348 0.000 0.793 295 Q CB 1.556 30.185 28.738 -0.182 0.000 1.459 295 Q HN 0.238 nan 8.270 nan 0.000 0.422 296 D N 0.165 120.372 120.400 -0.322 0.000 2.117 296 D HA -0.095 4.545 4.640 0.001 0.000 0.198 296 D C 0.310 176.621 176.300 0.018 0.000 0.982 296 D CA 1.306 55.308 54.000 0.004 0.000 0.828 296 D CB 0.166 40.973 40.800 0.011 0.000 0.967 296 D HN 0.286 nan 8.370 nan 0.000 0.464 297 L N 1.369 122.565 121.223 -0.046 0.000 2.305 297 L HA 0.336 4.677 4.340 0.001 0.000 0.284 297 L C 0.491 177.342 176.870 -0.032 0.000 1.013 297 L CA -0.951 53.872 54.840 -0.029 0.000 0.819 297 L CB 1.842 43.865 42.059 -0.060 0.000 1.227 297 L HN 0.004 nan 8.230 nan 0.000 0.417 298 S N 0.647 116.355 115.700 0.013 0.000 2.608 298 S HA 0.068 4.538 4.470 0.001 0.000 0.261 298 S C 1.081 175.604 174.600 -0.129 0.000 1.314 298 S CA -0.178 58.020 58.200 -0.003 0.000 0.992 298 S CB 1.021 64.322 63.200 0.168 0.000 0.935 298 S HN 0.822 nan 8.310 nan 0.000 0.564 299 E N 0.591 120.583 120.200 -0.347 0.000 2.209 299 E HA -0.202 4.149 4.350 0.001 0.000 0.196 299 E C 1.177 177.512 176.600 -0.441 0.000 0.993 299 E CA 1.329 57.452 56.400 -0.462 0.000 0.819 299 E CB -0.700 28.633 29.700 -0.613 0.000 0.745 299 E HN 0.740 nan 8.360 nan 0.000 0.477 300 F N 1.860 121.811 119.950 0.002 0.000 2.128 300 F HA 0.101 4.627 4.527 -0.000 0.000 0.295 300 F C 2.751 178.561 175.800 0.016 0.000 1.100 300 F CA 0.804 58.819 58.000 0.025 0.000 1.260 300 F CB -0.777 38.229 39.000 0.010 0.000 1.009 300 F HN 0.109 nan 8.300 nan 0.000 0.476 301 A N 0.597 123.496 122.820 0.131 0.000 1.933 301 A HA -0.101 4.220 4.320 0.001 0.000 0.218 301 A C 2.237 179.791 177.584 -0.049 0.000 1.175 301 A CA 1.391 53.444 52.037 0.026 0.000 0.628 301 A CB -1.157 17.856 19.000 0.021 0.000 0.814 301 A HN 0.410 nan 8.150 nan 0.000 0.444 302 L N -1.729 119.466 121.223 -0.048 0.000 2.046 302 L HA -0.202 4.139 4.340 0.001 0.000 0.208 302 L C 2.660 179.506 176.870 -0.040 0.000 1.077 302 L CA 1.670 56.471 54.840 -0.065 0.000 0.747 302 L CB -0.660 41.360 42.059 -0.065 0.000 0.896 302 L HN 0.529 nan 8.230 nan 0.000 0.432 303 H N -0.251 118.754 119.070 -0.107 0.000 2.290 303 H HA -0.167 4.389 4.556 0.000 0.000 0.298 303 H C 2.118 177.295 175.328 -0.250 0.000 1.087 303 H CA 2.027 58.040 56.048 -0.057 0.000 1.291 303 H CB -0.222 29.569 29.762 0.049 0.000 1.369 303 H HN 0.001 nan 8.280 nan 0.000 0.492 304 V N 0.473 120.135 119.914 -0.421 0.000 2.295 304 V HA -0.241 3.879 4.120 0.001 0.000 0.246 304 V C 2.647 178.202 176.094 -0.898 0.000 1.049 304 V CA 2.065 63.721 62.300 -1.074 0.000 1.024 304 V CB -0.559 30.945 31.823 -0.532 0.000 0.648 304 V HN 0.298 nan 8.190 nan 0.000 0.447 305 R N 1.097 121.330 120.500 -0.445 0.000 2.112 305 R HA -0.212 4.129 4.340 0.001 0.000 0.242 305 R C 2.170 178.275 176.300 -0.325 0.000 1.137 305 R CA 2.283 58.191 56.100 -0.320 0.000 0.944 305 R CB -1.046 29.132 30.300 -0.203 0.000 0.857 305 R HN 0.453 nan 8.270 nan 0.000 0.435 306 A N 0.260 122.912 122.820 -0.280 0.000 1.858 306 A HA -0.139 4.181 4.320 0.001 0.000 0.216 306 A C 2.117 179.650 177.584 -0.085 0.000 1.190 306 A CA 1.714 53.638 52.037 -0.189 0.000 0.617 306 A CB -1.074 17.892 19.000 -0.057 0.000 0.827 306 A HN 0.617 nan 8.150 nan 0.000 0.443 307 F N -0.010 119.864 119.950 -0.128 0.000 2.293 307 F HA 0.036 4.564 4.527 0.003 0.000 0.300 307 F C 1.408 177.147 175.800 -0.102 0.000 1.086 307 F CA 0.914 58.856 58.000 -0.096 0.000 1.375 307 F CB -0.864 37.990 39.000 -0.243 0.000 1.045 307 F HN 0.087 nan 8.300 nan 0.000 0.516 308 L N 0.755 121.838 121.223 -0.235 0.000 2.610 308 L HA 0.223 4.564 4.340 0.001 0.000 0.232 308 L C 1.746 178.646 176.870 0.050 0.000 1.149 308 L CA 0.719 55.478 54.840 -0.136 0.000 0.872 308 L CB -1.066 40.811 42.059 -0.303 0.000 0.992 308 L HN 0.586 nan 8.230 nan 0.000 0.447 309 G N 0.609 109.451 108.800 0.070 0.000 2.160 309 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 309 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 309 G C 0.005 174.870 174.900 -0.058 0.000 1.022 309 G CA -0.122 45.023 45.100 0.076 0.000 0.741 309 G HN 0.247 nan 8.290 nan 0.000 0.508 310 L N 0.811 121.956 121.223 -0.130 0.000 2.344 310 L HA 0.601 4.942 4.340 0.001 0.000 0.272 310 L C -1.653 175.116 176.870 -0.169 0.000 1.035 310 L CA -2.544 52.217 54.840 -0.131 0.000 0.807 310 L CB 1.513 43.492 42.059 -0.133 0.000 1.237 310 L HN -0.066 nan 8.230 nan 0.000 0.442 311 P HA 0.113 nan 4.420 nan 0.000 0.279 311 P C 0.350 177.565 177.300 -0.142 0.000 1.239 311 P CA -0.381 62.639 63.100 -0.133 0.000 0.789 311 P CB 1.874 33.518 31.700 -0.094 0.000 0.933 312 V N 2.012 121.831 119.914 -0.158 0.000 2.426 312 V HA 0.059 4.179 4.120 0.001 0.000 0.242 312 V C 2.173 178.110 176.094 -0.262 0.000 1.036 312 V CA 2.291 64.472 62.300 -0.198 0.000 1.044 312 V CB -1.582 30.126 31.823 -0.192 0.000 0.688 312 V HN 0.949 nan 8.190 nan 0.000 0.462 313 G N -0.052 108.541 108.800 -0.345 0.000 4.148 313 G HA2 -0.167 3.794 3.960 0.001 0.000 0.221 313 G HA3 -0.167 3.794 3.960 0.001 0.000 0.221 313 G C 0.600 175.199 174.900 -0.500 0.000 1.373 313 G CA 0.267 45.168 45.100 -0.332 0.000 0.940 313 G HN 1.542 nan 8.290 nan 0.000 0.610 314 G N -1.148 107.418 108.800 -0.390 0.000 2.576 314 G HA2 0.653 4.614 3.960 0.001 0.000 0.290 314 G HA3 0.653 4.614 3.960 0.001 0.000 0.290 314 G C -1.652 173.123 174.900 -0.207 0.000 1.442 314 G CA -0.279 44.637 45.100 -0.306 0.000 0.792 314 G HN 0.964 nan 8.290 nan 0.000 0.491 315 I N 1.087 121.573 120.570 -0.141 0.000 2.468 315 I HA 0.419 4.589 4.170 0.001 0.000 0.285 315 I C -0.459 175.581 176.117 -0.128 0.000 1.039 315 I CA -0.987 60.239 61.300 -0.123 0.000 1.074 315 I CB 2.059 40.005 38.000 -0.090 0.000 1.228 315 I HN 0.123 nan 8.210 nan 0.000 0.436 316 R N 4.958 125.347 120.500 -0.185 0.000 2.297 316 R HA 0.404 4.745 4.340 0.001 0.000 0.308 316 R C -0.423 175.613 176.300 -0.441 0.000 1.029 316 R CA -0.618 55.333 56.100 -0.249 0.000 0.929 316 R CB 1.296 31.465 30.300 -0.218 0.000 1.046 316 R HN 0.545 nan 8.270 nan 0.000 0.461 317 Q N 2.578 122.191 119.800 -0.313 0.000 2.293 317 Q HA 0.210 4.551 4.340 0.001 0.000 0.261 317 Q C -0.608 175.276 176.000 -0.195 0.000 0.960 317 Q CA -0.410 55.228 55.803 -0.276 0.000 0.882 317 Q CB 1.199 29.877 28.738 -0.099 0.000 1.275 317 Q HN 0.657 nan 8.270 nan 0.000 0.445 318 Y N 1.843 122.157 120.300 0.024 0.000 2.676 318 Y HA 0.311 4.861 4.550 0.001 0.000 0.331 318 Y C 1.230 177.147 175.900 0.027 0.000 1.128 318 Y CA 0.029 58.143 58.100 0.023 0.000 1.360 318 Y CB 0.378 38.852 38.460 0.024 0.000 1.176 318 Y HN 0.897 nan 8.280 nan 0.000 0.518 319 G N 0.826 109.714 108.800 0.148 0.000 2.710 319 G HA2 -0.198 3.763 3.960 0.001 0.000 0.668 319 G HA3 -0.198 3.763 3.960 0.001 0.000 0.668 319 G C -3.031 171.929 174.900 0.100 0.000 1.320 319 G CA -1.626 43.538 45.100 0.106 0.000 0.860 319 G HN 0.041 nan 8.290 nan 0.000 0.538 320 P HA 0.423 nan 4.420 nan 0.000 0.262 320 P C 0.112 177.475 177.300 0.105 0.000 1.182 320 P CA 1.297 64.449 63.100 0.086 0.000 0.761 320 P CB 0.820 32.553 31.700 0.056 0.000 0.795 321 A N 2.365 125.266 122.820 0.135 0.000 2.587 321 A HA 0.885 5.205 4.320 0.001 0.000 0.293 321 A C -1.425 176.275 177.584 0.194 0.000 1.087 321 A CA -0.304 51.820 52.037 0.145 0.000 0.692 321 A CB 1.806 20.889 19.000 0.138 0.000 1.291 321 A HN 0.546 nan 8.150 nan 0.000 0.407 322 A N 0.024 122.957 122.820 0.189 0.000 2.609 322 A HA 0.919 5.239 4.320 0.001 0.000 0.291 322 A C -0.328 177.384 177.584 0.214 0.000 1.096 322 A CA 0.181 52.366 52.037 0.248 0.000 0.684 322 A CB 1.172 20.331 19.000 0.264 0.000 1.282 322 A HN 2.381 nan 8.150 nan 0.000 0.412 323 S N -0.189 115.665 115.700 0.258 0.000 2.566 323 S HA 0.906 5.377 4.470 0.001 0.000 0.298 323 S C -0.516 174.244 174.600 0.267 0.000 1.083 323 S CA -0.047 58.305 58.200 0.253 0.000 0.978 323 S CB 1.873 65.250 63.200 0.296 0.000 1.073 323 S HN 2.373 nan 8.310 nan 0.000 0.491 324 A N 1.884 124.811 122.820 0.178 0.000 2.429 324 A HA 0.662 4.982 4.320 0.001 0.000 0.289 324 A C -0.092 177.501 177.584 0.016 0.000 1.043 324 A CA -0.600 51.495 52.037 0.097 0.000 0.722 324 A CB 0.939 19.993 19.000 0.089 0.000 1.243 324 A HN 1.961 nan 8.150 nan 0.000 0.415 325 V N 0.825 120.681 119.914 -0.097 0.000 2.924 325 V HA 0.575 4.696 4.120 0.001 0.000 0.305 325 V C 0.104 176.152 176.094 -0.078 0.000 1.073 325 V CA -0.160 62.071 62.300 -0.115 0.000 1.098 325 V CB 0.623 32.299 31.823 -0.245 0.000 1.000 325 V HN 0.600 nan 8.190 nan 0.000 0.484 326 I N 4.459 124.977 120.570 -0.086 0.000 2.347 326 I HA 0.350 4.521 4.170 0.001 0.000 0.283 326 I C -0.416 175.677 176.117 -0.040 0.000 1.058 326 I CA -0.141 61.115 61.300 -0.073 0.000 1.202 326 I CB 1.226 39.151 38.000 -0.124 0.000 1.386 326 I HN 0.535 nan 8.210 nan 0.000 0.475 327 L N 9.826 131.036 121.223 -0.022 0.000 2.556 327 L HA 0.530 4.870 4.340 0.001 0.000 0.243 327 L C -2.146 174.724 176.870 -0.000 0.000 1.331 327 L CA -1.358 53.478 54.840 -0.007 0.000 0.927 327 L CB 0.273 42.315 42.059 -0.028 0.000 1.219 327 L HN 0.260 nan 8.230 nan 0.000 0.490 328 P HA 0.192 nan 4.420 nan 0.000 0.275 328 P C -1.338 175.961 177.300 -0.003 0.000 1.266 328 P CA -0.420 62.681 63.100 0.001 0.000 0.793 328 P CB 0.890 32.591 31.700 0.001 0.000 1.074 329 Q N 0.746 120.539 119.800 -0.012 0.000 2.350 329 Q HA 0.591 4.932 4.340 0.001 0.000 0.255 329 Q C -1.140 174.847 176.000 -0.021 0.000 0.951 329 Q CA -0.535 55.260 55.803 -0.013 0.000 0.751 329 Q CB 0.509 29.241 28.738 -0.010 0.000 1.296 329 Q HN 0.550 nan 8.270 nan 0.000 0.453 330 L N -0.574 120.634 121.223 -0.025 0.000 3.041 330 L HA 0.746 5.087 4.340 0.001 0.000 0.278 330 L C -1.480 175.371 176.870 -0.032 0.000 1.051 330 L CA -0.905 53.916 54.840 -0.032 0.000 0.957 330 L CB 2.130 44.162 42.059 -0.045 0.000 1.538 330 L HN 0.224 nan 8.230 nan 0.000 0.393 331 T N 0.908 115.441 114.554 -0.035 0.000 2.840 331 T HA 0.729 5.079 4.350 0.001 0.000 0.287 331 T C -0.832 173.845 174.700 -0.038 0.000 0.991 331 T CA -0.443 61.637 62.100 -0.033 0.000 0.964 331 T CB 1.253 70.105 68.868 -0.026 0.000 0.954 331 T HN 0.814 nan 8.240 nan 0.000 0.438 332 S N 2.148 117.825 115.700 -0.039 0.000 2.565 332 S HA 0.327 4.798 4.470 0.001 0.000 0.274 332 S C -1.035 173.545 174.600 -0.033 0.000 1.144 332 S CA -0.609 57.566 58.200 -0.042 0.000 0.849 332 S CB 1.636 64.797 63.200 -0.064 0.000 1.103 332 S HN 0.664 nan 8.310 nan 0.000 0.455 333 Q N 1.625 121.410 119.800 -0.026 0.000 2.155 333 Q HA 0.349 4.690 4.340 0.001 0.000 0.220 333 Q C -0.482 175.514 176.000 -0.007 0.000 0.819 333 Q CA -0.143 55.653 55.803 -0.010 0.000 1.032 333 Q CB 0.475 29.210 28.738 -0.004 0.000 1.151 333 Q HN 0.440 nan 8.270 nan 0.000 0.487 334 N N 0.272 118.956 118.700 -0.028 0.000 2.620 334 N HA 0.084 4.824 4.740 0.001 0.000 0.277 334 N C -1.369 174.095 175.510 -0.076 0.000 1.726 334 N CA -0.009 53.023 53.050 -0.030 0.000 0.840 334 N CB 0.897 39.368 38.487 -0.026 0.000 1.379 334 N HN -0.152 nan 8.380 nan 0.000 0.506 335 V N 1.268 121.116 119.914 -0.111 0.000 2.673 335 V HA 0.276 4.397 4.120 0.001 0.000 0.303 335 V C 0.953 176.825 176.094 -0.369 0.000 1.046 335 V CA 0.266 62.402 62.300 -0.273 0.000 1.126 335 V CB 0.745 32.372 31.823 -0.325 0.000 0.934 335 V HN 0.582 nan 8.190 nan 0.000 0.487 336 T N 1.650 115.911 114.554 -0.489 0.000 2.916 336 T HA 0.771 5.122 4.350 0.001 0.000 0.292 336 T C -1.058 173.267 174.700 -0.626 0.000 1.055 336 T CA -0.618 61.256 62.100 -0.377 0.000 1.009 336 T CB 1.656 70.443 68.868 -0.135 0.000 1.118 336 T HN 0.179 nan 8.240 nan 0.000 0.497 337 F N 1.038 120.973 119.950 -0.025 0.000 2.496 337 F HA 0.550 5.077 4.527 0.000 0.000 0.341 337 F C 0.081 175.864 175.800 -0.028 0.000 1.134 337 F CA -0.849 57.130 58.000 -0.034 0.000 0.968 337 F CB 1.685 40.658 39.000 -0.046 0.000 1.205 337 F HN 0.626 nan 8.300 nan 0.000 0.436 338 D N 0.981 121.437 120.400 0.093 0.000 2.384 338 D HA 0.281 4.921 4.640 0.001 0.000 0.250 338 D C 0.407 176.735 176.300 0.047 0.000 1.029 338 D CA -0.281 53.750 54.000 0.052 0.000 0.990 338 D CB 1.094 41.901 40.800 0.012 0.000 1.175 338 D HN 0.487 nan 8.370 nan 0.000 0.532 339 N N 0.406 119.124 118.700 0.029 0.000 2.782 339 N HA -0.193 4.547 4.740 0.001 0.000 0.251 339 N C 0.631 176.154 175.510 0.022 0.000 1.101 339 N CA 0.942 54.004 53.050 0.020 0.000 0.764 339 N CB -1.155 37.337 38.487 0.009 0.000 1.122 339 N HN 0.154 nan 8.380 nan 0.000 0.561 340 V N 0.719 120.651 119.914 0.029 0.000 2.469 340 V HA -0.313 3.807 4.120 0.001 0.000 0.251 340 V C 2.584 178.685 176.094 0.012 0.000 1.064 340 V CA 2.288 64.600 62.300 0.019 0.000 1.066 340 V CB -0.518 31.316 31.823 0.018 0.000 0.667 340 V HN 0.693 nan 8.190 nan 0.000 0.461 341 Q N 0.292 120.101 119.800 0.015 0.000 2.368 341 Q HA -0.219 4.122 4.340 0.001 0.000 0.210 341 Q C 1.148 177.161 176.000 0.021 0.000 0.982 341 Q CA 1.664 57.476 55.803 0.015 0.000 0.884 341 Q CB -0.626 28.121 28.738 0.015 0.000 0.933 341 Q HN 0.630 nan 8.270 nan 0.000 0.460 342 N N -0.048 118.666 118.700 0.024 0.000 2.235 342 N HA 0.240 4.981 4.740 0.001 0.000 0.209 342 N C 0.259 175.797 175.510 0.047 0.000 1.122 342 N CA 0.676 53.750 53.050 0.040 0.000 0.845 342 N CB 1.064 39.576 38.487 0.041 0.000 1.004 342 N HN 0.391 nan 8.380 nan 0.000 0.499 343 A N -0.013 122.824 122.820 0.028 0.000 2.469 343 A HA 0.273 4.594 4.320 0.001 0.000 0.245 343 A C 0.577 178.174 177.584 0.022 0.000 1.221 343 A CA -0.108 51.943 52.037 0.023 0.000 0.946 343 A CB 0.325 19.322 19.000 -0.004 0.000 1.049 343 A HN 0.022 nan 8.150 nan 0.000 0.529 344 V N -4.486 115.441 119.914 0.021 0.000 3.040 344 V HA 1.026 5.147 4.120 0.001 0.000 0.312 344 V C -0.017 176.089 176.094 0.019 0.000 1.115 344 V CA -0.032 62.277 62.300 0.016 0.000 0.998 344 V CB 1.229 33.054 31.823 0.004 0.000 1.042 344 V HN 1.205 nan 8.190 nan 0.000 0.433 345 G N 0.412 109.222 108.800 0.016 0.000 2.367 345 G HA2 0.664 4.625 3.960 0.001 0.000 0.272 345 G HA3 0.664 4.625 3.960 0.001 0.000 0.272 345 G C -0.360 174.545 174.900 0.009 0.000 1.271 345 G CA -0.122 44.986 45.100 0.012 0.000 0.893 345 G HN 1.941 nan 8.290 nan 0.000 0.485 346 A N -0.120 122.703 122.820 0.005 0.000 2.511 346 A HA 0.482 4.803 4.320 0.001 0.000 0.242 346 A C 0.800 178.388 177.584 0.007 0.000 1.069 346 A CA 1.240 53.278 52.037 0.002 0.000 0.763 346 A CB -0.319 18.680 19.000 -0.002 0.000 1.001 346 A HN 1.359 nan 8.150 nan 0.000 0.498 347 D N -1.480 118.923 120.400 0.006 0.000 2.811 347 D HA -0.182 4.459 4.640 0.001 0.000 0.231 347 D C -0.507 175.810 176.300 0.028 0.000 1.157 347 D CA 1.792 55.801 54.000 0.014 0.000 0.716 347 D CB -1.159 39.650 40.800 0.014 0.000 1.077 347 D HN 0.578 nan 8.370 nan 0.000 0.428 348 L N 0.023 121.262 121.223 0.026 0.000 2.543 348 L HA 0.501 4.842 4.340 0.001 0.000 0.265 348 L C -0.966 175.920 176.870 0.027 0.000 0.945 348 L CA -0.366 54.494 54.840 0.034 0.000 0.869 348 L CB 2.093 44.173 42.059 0.035 0.000 1.294 348 L HN -0.055 nan 8.230 nan 0.000 0.405 349 Q N 3.602 123.420 119.800 0.030 0.000 2.544 349 Q HA 0.873 5.214 4.340 0.001 0.000 0.291 349 Q C -1.646 174.358 176.000 0.007 0.000 1.068 349 Q CA -0.485 55.329 55.803 0.017 0.000 0.785 349 Q CB 2.366 31.118 28.738 0.024 0.000 1.481 349 Q HN 0.672 nan 8.270 nan 0.000 0.430 350 I N -1.800 118.758 120.570 -0.020 0.000 2.865 350 I HA 0.769 4.940 4.170 0.001 0.000 0.302 350 I C -1.090 174.977 176.117 -0.083 0.000 1.140 350 I CA -1.037 60.227 61.300 -0.059 0.000 1.021 350 I CB 2.341 40.282 38.000 -0.098 0.000 1.233 350 I HN 0.324 nan 8.210 nan 0.000 0.427 351 R N 4.447 124.871 120.500 -0.126 0.000 2.599 351 R HA 0.714 5.055 4.340 0.001 0.000 0.295 351 R C -1.538 174.523 176.300 -0.398 0.000 0.963 351 R CA -0.818 55.198 56.100 -0.140 0.000 0.883 351 R CB 2.160 32.485 30.300 0.041 0.000 1.171 351 R HN 0.707 nan 8.270 nan 0.000 0.450 352 L N 3.576 124.571 121.223 -0.381 0.000 2.349 352 L HA 0.380 4.720 4.340 0.001 0.000 0.278 352 L C 0.607 177.317 176.870 -0.267 0.000 0.996 352 L CA -0.563 53.924 54.840 -0.589 0.000 0.825 352 L CB 1.152 42.767 42.059 -0.739 0.000 1.243 352 L HN 0.467 nan 8.230 nan 0.000 0.412 353 F N 1.472 121.315 119.950 -0.178 0.000 2.216 353 F HA 0.034 4.562 4.527 0.002 0.000 0.300 353 F C 1.976 177.661 175.800 -0.192 0.000 1.085 353 F CA 0.695 58.606 58.000 -0.149 0.000 1.326 353 F CB -0.664 38.276 39.000 -0.099 0.000 1.027 353 F HN 0.774 nan 8.300 nan 0.000 0.497 354 G N 0.011 108.835 108.800 0.040 0.000 2.141 354 G HA2 -0.305 3.656 3.960 0.001 0.000 0.242 354 G HA3 -0.305 3.656 3.960 0.001 0.000 0.242 354 G C 0.344 175.283 174.900 0.064 0.000 0.982 354 G CA -0.181 44.912 45.100 -0.012 0.000 0.662 354 G HN 0.357 nan 8.290 nan 0.000 0.527 355 K N 0.796 121.285 120.400 0.147 0.000 2.484 355 K HA 0.220 4.541 4.320 0.001 0.000 0.280 355 K C -0.684 176.030 176.600 0.190 0.000 1.013 355 K CA -0.478 55.924 56.287 0.192 0.000 1.029 355 K CB 1.171 33.783 32.500 0.187 0.000 0.902 355 K HN 0.120 nan 8.250 nan 0.000 0.481 356 P HA -0.170 nan 4.420 nan 0.000 0.221 356 P C -0.504 176.845 177.300 0.082 0.000 1.150 356 P CA 1.353 64.551 63.100 0.163 0.000 0.800 356 P CB 0.244 32.061 31.700 0.194 0.000 0.787 357 E N -1.763 118.460 120.200 0.038 0.000 2.442 357 E HA 0.630 4.980 4.350 0.001 0.000 0.278 357 E C -1.382 175.208 176.600 -0.018 0.000 1.082 357 E CA -1.106 55.295 56.400 0.001 0.000 0.861 357 E CB 1.057 30.746 29.700 -0.019 0.000 1.462 357 E HN -0.055 nan 8.360 nan 0.000 0.458 358 I N 0.147 120.700 120.570 -0.027 0.000 2.827 358 I HA 0.462 4.633 4.170 0.001 0.000 0.298 358 I C -2.135 173.962 176.117 -0.034 0.000 1.235 358 I CA -0.472 60.811 61.300 -0.028 0.000 1.021 358 I CB 2.401 40.393 38.000 -0.014 0.000 1.259 358 I HN 0.697 nan 8.210 nan 0.000 0.427 359 D N 5.054 125.434 120.400 -0.033 0.000 2.584 359 D HA 0.592 5.233 4.640 0.001 0.000 0.238 359 D C -0.281 176.005 176.300 -0.023 0.000 1.302 359 D CA 1.001 54.984 54.000 -0.029 0.000 0.884 359 D CB 0.848 41.628 40.800 -0.033 0.000 1.456 359 D HN 1.116 nan 8.370 nan 0.000 0.528 360 G N 0.983 109.772 108.800 -0.019 0.000 2.337 360 G HA2 0.091 4.051 3.960 0.001 0.000 0.197 360 G HA3 0.091 4.051 3.960 0.001 0.000 0.197 360 G C -0.788 174.107 174.900 -0.008 0.000 1.238 360 G CA -0.300 44.792 45.100 -0.013 0.000 1.119 360 G HN 0.660 nan 8.290 nan 0.000 0.514 361 S N -0.093 115.606 115.700 -0.002 0.000 2.513 361 S HA 0.706 5.176 4.470 0.001 0.000 0.276 361 S C 0.152 174.758 174.600 0.012 0.000 1.254 361 S CA 0.307 58.510 58.200 0.004 0.000 1.053 361 S CB 0.746 63.950 63.200 0.007 0.000 0.958 361 S HN 0.876 nan 8.310 nan 0.000 0.491 362 R N 2.791 123.304 120.500 0.021 0.000 2.604 362 R HA 0.292 4.633 4.340 0.001 0.000 0.270 362 R C -1.208 175.132 176.300 0.066 0.000 1.052 362 R CA -0.747 55.377 56.100 0.040 0.000 0.902 362 R CB 1.220 31.541 30.300 0.035 0.000 1.233 362 R HN 0.713 nan 8.270 nan 0.000 0.455 363 R N 4.840 125.402 120.500 0.103 0.000 2.248 363 R HA 0.171 4.512 4.340 0.001 0.000 0.337 363 R C 0.359 176.805 176.300 0.242 0.000 1.085 363 R CA 0.060 56.253 56.100 0.156 0.000 0.934 363 R CB 0.342 30.764 30.300 0.203 0.000 1.034 363 R HN 0.602 nan 8.270 nan 0.000 0.465 364 L N 2.810 124.084 121.223 0.085 0.000 2.554 364 L HA 0.317 4.657 4.340 0.001 0.000 0.225 364 L C 1.074 177.571 176.870 -0.622 0.000 1.104 364 L CA 0.206 55.056 54.840 0.018 0.000 0.866 364 L CB 0.455 42.618 42.059 0.173 0.000 1.047 364 L HN 0.766 nan 8.230 nan 0.000 0.468 365 G N -0.847 107.381 108.800 -0.954 0.000 2.489 365 G HA2 0.450 4.410 3.960 0.001 0.000 0.305 365 G HA3 0.450 4.410 3.960 0.001 0.000 0.305 365 G C -2.125 172.343 174.900 -0.720 0.000 1.311 365 G CA -0.261 43.921 45.100 -1.531 0.000 0.813 365 G HN -0.291 nan 8.290 nan 0.000 0.480 366 V N -0.841 118.816 119.914 -0.427 0.000 3.012 366 V HA 0.832 4.952 4.120 0.001 0.000 0.307 366 V C -0.639 175.427 176.094 -0.047 0.000 1.166 366 V CA 0.050 62.308 62.300 -0.071 0.000 0.974 366 V CB 1.806 33.739 31.823 0.184 0.000 1.040 366 V HN 2.080 nan 8.190 nan 0.000 0.428 367 A N 6.140 128.964 122.820 0.007 0.000 2.324 367 A HA 0.941 5.261 4.320 0.001 0.000 0.330 367 A C -1.215 176.416 177.584 0.078 0.000 1.165 367 A CA -0.589 51.462 52.037 0.024 0.000 0.813 367 A CB 1.040 20.053 19.000 0.022 0.000 1.197 367 A HN 0.883 nan 8.150 nan 0.000 0.484 368 L N 1.238 122.507 121.223 0.076 0.000 2.386 368 L HA 0.813 5.154 4.340 0.001 0.000 0.271 368 L C 0.066 176.989 176.870 0.088 0.000 0.993 368 L CA -0.444 54.457 54.840 0.101 0.000 0.819 368 L CB 2.167 44.286 42.059 0.101 0.000 1.294 368 L HN 0.874 nan 8.230 nan 0.000 0.414 369 A N 1.122 124.003 122.820 0.101 0.000 2.572 369 A HA 0.895 5.216 4.320 0.001 0.000 0.295 369 A C -0.676 176.962 177.584 0.091 0.000 1.072 369 A CA -0.492 51.596 52.037 0.084 0.000 0.691 369 A CB 2.127 21.174 19.000 0.078 0.000 1.291 369 A HN 0.629 nan 8.150 nan 0.000 0.404 370 T N -1.305 113.293 114.554 0.072 0.000 2.907 370 T HA 0.966 5.317 4.350 0.001 0.000 0.292 370 T C -0.235 174.495 174.700 0.049 0.000 1.043 370 T CA -0.002 62.141 62.100 0.072 0.000 1.003 370 T CB 1.717 70.631 68.868 0.076 0.000 1.084 370 T HN 2.419 nan 8.240 nan 0.000 0.483 371 A N 0.974 123.821 122.820 0.046 0.000 2.493 371 A HA 0.704 5.024 4.320 0.001 0.000 0.300 371 A C 0.393 177.992 177.584 0.025 0.000 1.152 371 A CA -0.624 51.429 52.037 0.027 0.000 0.643 371 A CB 0.441 19.452 19.000 0.018 0.000 1.316 371 A HN 0.642 nan 8.150 nan 0.000 0.469 372 E N 0.229 120.436 120.200 0.012 0.000 2.285 372 E HA 0.043 4.394 4.350 0.001 0.000 0.194 372 E C 0.735 177.340 176.600 0.008 0.000 0.997 372 E CA 1.438 57.844 56.400 0.011 0.000 0.845 372 E CB 0.006 29.709 29.700 0.004 0.000 0.782 372 E HN 0.705 nan 8.360 nan 0.000 0.491 373 S N -1.638 114.062 115.700 0.001 0.000 2.595 373 S HA 0.362 4.832 4.470 0.001 0.000 0.281 373 S C 0.979 175.570 174.600 -0.014 0.000 1.117 373 S CA -0.756 57.438 58.200 -0.011 0.000 0.873 373 S CB 1.946 65.130 63.200 -0.027 0.000 1.108 373 S HN -0.188 nan 8.310 nan 0.000 0.477 374 V N 1.733 121.629 119.914 -0.030 0.000 2.343 374 V HA -0.121 4.000 4.120 0.001 0.000 0.247 374 V C 2.431 178.455 176.094 -0.116 0.000 1.051 374 V CA 1.906 64.177 62.300 -0.048 0.000 1.036 374 V CB -0.724 31.053 31.823 -0.077 0.000 0.654 374 V HN 0.778 nan 8.190 nan 0.000 0.451 375 V N 0.264 120.093 119.914 -0.140 0.000 2.343 375 V HA -0.263 3.857 4.120 0.001 0.000 0.247 375 V C 2.238 178.280 176.094 -0.087 0.000 1.051 375 V CA 2.302 64.511 62.300 -0.152 0.000 1.036 375 V CB -0.597 31.148 31.823 -0.131 0.000 0.654 375 V HN 0.585 nan 8.190 nan 0.000 0.451 376 D N 0.100 120.467 120.400 -0.054 0.000 2.144 376 D HA -0.072 4.569 4.640 0.001 0.000 0.200 376 D C 2.192 178.487 176.300 -0.007 0.000 0.978 376 D CA 1.457 55.439 54.000 -0.029 0.000 0.833 376 D CB -0.336 40.451 40.800 -0.021 0.000 0.961 376 D HN 0.444 nan 8.370 nan 0.000 0.470 377 A N 0.726 123.550 122.820 0.007 0.000 1.877 377 A HA -0.138 4.183 4.320 0.001 0.000 0.216 377 A C 2.339 179.959 177.584 0.060 0.000 1.186 377 A CA 0.914 52.978 52.037 0.046 0.000 0.620 377 A CB -0.760 18.286 19.000 0.077 0.000 0.822 377 A HN 0.184 nan 8.150 nan 0.000 0.443 378 I N -0.473 120.118 120.570 0.035 0.000 2.163 378 I HA -0.285 3.886 4.170 0.001 0.000 0.243 378 I C 2.587 178.734 176.117 0.050 0.000 1.085 378 I CA 1.915 63.245 61.300 0.052 0.000 1.347 378 I CB -0.326 37.641 38.000 -0.055 0.000 1.044 378 I HN 0.412 nan 8.210 nan 0.000 0.408 379 E N 1.381 121.590 120.200 0.015 0.000 2.077 379 E HA -0.259 4.091 4.350 0.001 0.000 0.193 379 E C 2.212 178.850 176.600 0.063 0.000 0.989 379 E CA 1.536 57.954 56.400 0.030 0.000 0.800 379 E CB -0.219 29.480 29.700 -0.003 0.000 0.746 379 E HN 0.246 nan 8.360 nan 0.000 0.452 380 R N -0.416 120.112 120.500 0.047 0.000 2.081 380 R HA -0.082 4.259 4.340 0.001 0.000 0.235 380 R C 2.216 178.575 176.300 0.099 0.000 1.131 380 R CA 1.513 57.648 56.100 0.058 0.000 0.960 380 R CB -0.424 29.897 30.300 0.035 0.000 0.856 380 R HN 0.251 nan 8.270 nan 0.000 0.436 381 A N 1.004 123.881 122.820 0.095 0.000 1.873 381 A HA -0.154 4.167 4.320 0.001 0.000 0.215 381 A C 1.975 179.617 177.584 0.097 0.000 1.186 381 A CA 1.495 53.593 52.037 0.101 0.000 0.616 381 A CB -0.350 18.723 19.000 0.122 0.000 0.823 381 A HN 0.305 nan 8.150 nan 0.000 0.442 382 K N -1.455 119.006 120.400 0.102 0.000 2.032 382 K HA -0.223 4.098 4.320 0.001 0.000 0.209 382 K C 2.087 178.736 176.600 0.080 0.000 1.048 382 K CA 1.834 58.172 56.287 0.084 0.000 0.927 382 K CB -0.366 32.182 32.500 0.081 0.000 0.712 382 K HN 0.750 nan 8.250 nan 0.000 0.441 383 H N 0.418 119.498 119.070 0.018 0.000 2.321 383 H HA -0.093 4.464 4.556 0.001 0.000 0.300 383 H C 1.828 177.162 175.328 0.010 0.000 1.087 383 H CA 1.941 57.996 56.048 0.012 0.000 1.319 383 H CB -0.047 29.721 29.762 0.009 0.000 1.379 383 H HN 0.249 nan 8.280 nan 0.000 0.501 384 A N 0.906 123.803 122.820 0.128 0.000 1.883 384 A HA -0.136 4.185 4.320 0.001 0.000 0.217 384 A C 2.634 180.207 177.584 -0.018 0.000 1.186 384 A CA 1.867 53.938 52.037 0.057 0.000 0.624 384 A CB -1.484 17.561 19.000 0.075 0.000 0.822 384 A HN 0.634 nan 8.150 nan 0.000 0.444 385 A N -0.564 122.250 122.820 -0.010 0.000 1.908 385 A HA 0.042 4.363 4.320 0.001 0.000 0.218 385 A C 2.396 179.949 177.584 -0.051 0.000 1.181 385 A CA 2.070 54.089 52.037 -0.030 0.000 0.627 385 A CB -1.416 17.574 19.000 -0.017 0.000 0.818 385 A HN 0.843 nan 8.150 nan 0.000 0.445 386 G N -1.689 107.061 108.800 -0.084 0.000 2.471 386 G HA2 -0.120 3.841 3.960 0.001 0.000 0.219 386 G HA3 -0.120 3.841 3.960 0.001 0.000 0.219 386 G C 1.468 176.283 174.900 -0.141 0.000 1.125 386 G CA 0.759 45.791 45.100 -0.114 0.000 0.775 386 G HN 0.467 nan 8.290 nan 0.000 0.548 387 Q N 0.001 119.701 119.800 -0.166 0.000 2.245 387 Q HA 0.062 4.403 4.340 0.001 0.000 0.201 387 Q C 1.125 177.096 176.000 -0.050 0.000 0.955 387 Q CA 0.137 55.864 55.803 -0.128 0.000 0.870 387 Q CB -0.163 28.507 28.738 -0.112 0.000 0.945 387 Q HN 0.323 nan 8.270 nan 0.000 0.461 388 V N 2.832 122.729 119.914 -0.027 0.000 2.521 388 V HA -0.012 4.108 4.120 0.001 0.000 0.286 388 V C 0.439 176.550 176.094 0.029 0.000 1.034 388 V CA 0.268 62.583 62.300 0.024 0.000 1.045 388 V CB 0.373 32.226 31.823 0.049 0.000 0.974 388 V HN 0.057 nan 8.190 nan 0.000 0.480 389 K N 4.314 124.734 120.400 0.034 0.000 2.268 389 K HA 0.434 4.754 4.320 0.001 0.000 0.276 389 K C -0.827 175.764 176.600 -0.014 0.000 1.080 389 K CA -0.471 55.817 56.287 0.003 0.000 0.910 389 K CB 1.415 33.910 32.500 -0.010 0.000 1.163 389 K HN 0.495 nan 8.250 nan 0.000 0.465 390 V N 4.519 124.408 119.914 -0.042 0.000 2.389 390 V HA 0.078 4.199 4.120 0.001 0.000 0.264 390 V C 0.146 176.135 176.094 -0.174 0.000 1.049 390 V CA -0.483 61.724 62.300 -0.155 0.000 0.932 390 V CB 0.514 32.273 31.823 -0.107 0.000 1.011 390 V HN 0.690 nan 8.190 nan 0.000 0.475 391 Q N 2.678 122.336 119.800 -0.236 0.000 2.226 391 Q HA 0.690 5.031 4.340 0.001 0.000 0.256 391 Q C 0.371 176.258 176.000 -0.188 0.000 0.962 391 Q CA -0.452 55.249 55.803 -0.171 0.000 0.887 391 Q CB 2.440 31.095 28.738 -0.138 0.000 1.282 391 Q HN 0.847 nan 8.270 nan 0.000 0.449 392 G N 0.000 108.725 108.800 -0.125 0.000 5.446 392 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 392 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 392 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925