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 1eyz_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 QQGGRAXXGR 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 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.108 62.100 0.014 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 L N 4.709 125.933 121.223 0.002 0.000 2.305 3 L HA 0.763 5.098 4.340 -0.008 0.000 0.284 3 L C -1.402 175.456 176.870 -0.018 0.000 1.013 3 L CA -0.476 54.358 54.840 -0.010 0.000 0.819 3 L CB 0.733 42.784 42.059 -0.014 0.000 1.227 3 L HN 0.633 nan 8.230 nan 0.000 0.417 4 L N 5.399 126.611 121.223 -0.017 0.000 2.307 4 L HA 0.677 5.012 4.340 -0.008 0.000 0.284 4 L C 0.872 177.731 176.870 -0.018 0.000 1.023 4 L CA -0.580 54.249 54.840 -0.018 0.000 0.810 4 L CB 1.570 43.623 42.059 -0.011 0.000 1.231 4 L HN 0.780 nan 8.230 nan 0.000 0.423 5 G N 1.628 110.416 108.800 -0.021 0.000 2.510 5 G HA2 0.426 4.381 3.960 -0.008 0.000 0.280 5 G HA3 0.426 4.381 3.960 -0.008 0.000 0.280 5 G C -0.529 174.371 174.900 0.001 0.000 1.386 5 G CA -0.246 44.848 45.100 -0.010 0.000 1.047 5 G HN 0.457 nan 8.290 nan 0.000 0.527 6 T N 0.598 115.152 114.554 0.001 0.000 2.779 6 T HA 0.572 4.918 4.350 -0.008 0.000 0.280 6 T C 0.526 175.216 174.700 -0.018 0.000 0.987 6 T CA 0.075 62.175 62.100 -0.001 0.000 0.966 6 T CB 1.268 70.136 68.868 -0.000 0.000 0.933 6 T HN 0.841 nan 8.240 nan 0.000 0.442 7 A N 3.540 126.342 122.820 -0.029 0.000 2.587 7 A HA 0.377 4.692 4.320 -0.008 0.000 0.235 7 A C 1.349 178.832 177.584 -0.167 0.000 1.044 7 A CA 0.219 52.176 52.037 -0.132 0.000 0.754 7 A CB -0.704 18.192 19.000 -0.173 0.000 0.968 7 A HN 1.175 nan 8.150 nan 0.000 0.509 8 L N -0.846 120.251 121.223 -0.209 0.000 4.982 8 L HA -0.204 4.131 4.340 -0.008 0.000 0.402 8 L C 0.784 177.618 176.870 -0.059 0.000 0.863 8 L CA 1.044 55.802 54.840 -0.136 0.000 1.876 8 L CB -1.216 40.770 42.059 -0.121 0.000 1.554 8 L HN 0.801 nan 8.230 nan 0.000 0.603 9 R N 0.478 120.954 120.500 -0.041 0.000 2.549 9 R HA 0.369 4.704 4.340 -0.008 0.000 0.267 9 R C -1.320 174.977 176.300 -0.004 0.000 1.045 9 R CA -2.078 54.012 56.100 -0.016 0.000 1.115 9 R CB -0.250 30.044 30.300 -0.009 0.000 1.121 9 R HN -0.203 nan 8.270 nan 0.000 0.543 10 P HA -0.086 nan 4.420 nan 0.000 0.218 10 P C 0.418 177.734 177.300 0.026 0.000 1.148 10 P CA 1.378 64.485 63.100 0.012 0.000 0.822 10 P CB 0.187 31.892 31.700 0.009 0.000 0.784 11 A N -1.226 121.607 122.820 0.021 0.000 2.415 11 A HA 0.537 4.852 4.320 -0.008 0.000 0.248 11 A C 0.982 178.587 177.584 0.034 0.000 1.299 11 A CA -0.115 51.939 52.037 0.028 0.000 0.899 11 A CB -1.013 17.993 19.000 0.011 0.000 0.997 11 A HN 0.211 nan 8.150 nan 0.000 0.506 12 A N 0.023 122.870 122.820 0.045 0.000 2.547 12 A HA 0.415 4.730 4.320 -0.008 0.000 0.233 12 A C 0.565 178.223 177.584 0.123 0.000 1.067 12 A CA 0.614 52.682 52.037 0.053 0.000 0.763 12 A CB -0.169 18.848 19.000 0.027 0.000 1.007 12 A HN 0.322 nan 8.150 nan 0.000 0.506 13 T N 3.039 117.642 114.554 0.081 0.000 2.744 13 T HA 0.436 4.781 4.350 -0.008 0.000 0.291 13 T C 0.096 174.998 174.700 0.335 0.000 0.957 13 T CA -0.088 62.058 62.100 0.077 0.000 1.002 13 T CB 0.298 69.183 68.868 0.027 0.000 0.919 13 T HN 0.592 nan 8.240 nan 0.000 0.468 14 R N 2.230 123.161 120.500 0.718 0.000 2.338 14 R HA 0.613 4.948 4.340 -0.008 0.000 0.317 14 R C -1.082 175.441 176.300 0.371 0.000 0.968 14 R CA -0.720 55.604 56.100 0.373 0.000 0.849 14 R CB 1.688 32.064 30.300 0.127 0.000 1.128 14 R HN 0.345 nan 8.270 nan 0.000 0.448 15 V N 4.868 124.952 119.914 0.282 0.000 2.384 15 V HA 0.330 4.445 4.120 -0.008 0.000 0.287 15 V C -0.142 176.032 176.094 0.133 0.000 1.020 15 V CA -0.624 61.819 62.300 0.238 0.000 0.850 15 V CB 1.598 33.558 31.823 0.228 0.000 0.987 15 V HN 0.728 nan 8.190 nan 0.000 0.436 16 M N 6.756 126.404 119.600 0.079 0.000 2.149 16 M HA 0.562 5.037 4.480 -0.008 0.000 0.342 16 M C -1.483 174.825 176.300 0.013 0.000 1.068 16 M CA -0.420 54.905 55.300 0.043 0.000 0.991 16 M CB 0.907 33.514 32.600 0.012 0.000 1.596 16 M HN 0.497 nan 8.290 nan 0.000 0.439 17 L N 6.701 127.936 121.223 0.021 0.000 2.264 17 L HA 0.401 4.736 4.340 -0.008 0.000 0.289 17 L C -0.819 176.049 176.870 -0.004 0.000 1.044 17 L CA -0.488 54.354 54.840 0.004 0.000 0.807 17 L CB 0.951 43.015 42.059 0.010 0.000 1.192 17 L HN 0.736 nan 8.230 nan 0.000 0.425 18 L N 4.522 125.737 121.223 -0.014 0.000 2.314 18 L HA 0.566 4.901 4.340 -0.008 0.000 0.275 18 L C 0.358 177.218 176.870 -0.016 0.000 1.068 18 L CA -0.367 54.464 54.840 -0.015 0.000 0.894 18 L CB 0.737 42.784 42.059 -0.020 0.000 1.275 18 L HN 0.900 nan 8.230 nan 0.000 0.432 19 G N 1.248 110.036 108.800 -0.019 0.000 3.400 19 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.679 19 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.679 19 G C -0.231 174.645 174.900 -0.040 0.000 1.239 19 G CA -0.814 44.274 45.100 -0.020 0.000 1.049 19 G HN 0.399 nan 8.290 nan 0.000 0.539 20 S N 1.235 116.897 115.700 -0.063 0.000 2.581 20 S HA 0.554 5.019 4.470 -0.008 0.000 0.245 20 S C 1.281 175.823 174.600 -0.097 0.000 1.115 20 S CA 0.192 58.337 58.200 -0.092 0.000 1.093 20 S CB 0.688 63.812 63.200 -0.126 0.000 0.853 20 S HN 1.326 nan 8.310 nan 0.000 0.479 21 G N 1.940 110.691 108.800 -0.080 0.000 2.508 21 G HA2 0.244 4.199 3.960 -0.008 0.000 0.278 21 G HA3 0.244 4.199 3.960 -0.008 0.000 0.278 21 G C 0.990 175.737 174.900 -0.255 0.000 1.389 21 G CA -0.419 44.614 45.100 -0.111 0.000 1.050 21 G HN 0.368 nan 8.290 nan 0.000 0.522 22 E N -0.540 119.391 120.200 -0.448 0.000 2.219 22 E HA -0.166 4.179 4.350 -0.008 0.000 0.198 22 E C 2.225 178.463 176.600 -0.603 0.000 0.998 22 E CA 0.989 56.923 56.400 -0.777 0.000 0.818 22 E CB -0.307 28.267 29.700 -1.878 0.000 0.741 22 E HN 0.477 nan 8.360 nan 0.000 0.477 23 L N 0.545 121.527 121.223 -0.401 0.000 2.068 23 L HA 0.040 4.375 4.340 -0.008 0.000 0.204 23 L C 2.810 179.505 176.870 -0.292 0.000 1.076 23 L CA 1.174 55.833 54.840 -0.303 0.000 0.753 23 L CB -0.938 41.127 42.059 0.009 0.000 0.910 23 L HN 0.249 nan 8.230 nan 0.000 0.439 24 G N 0.135 108.830 108.800 -0.175 0.000 2.422 24 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.218 24 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.218 24 G C 1.684 176.491 174.900 -0.155 0.000 1.146 24 G CA 0.761 45.798 45.100 -0.105 0.000 0.769 24 G HN 0.261 nan 8.290 nan 0.000 0.547 25 K N 0.180 120.438 120.400 -0.238 0.000 2.032 25 K HA -0.131 4.184 4.320 -0.008 0.000 0.209 25 K C 2.346 178.799 176.600 -0.245 0.000 1.048 25 K CA 1.469 57.621 56.287 -0.225 0.000 0.927 25 K CB -0.065 32.280 32.500 -0.258 0.000 0.712 25 K HN 0.196 nan 8.250 nan 0.000 0.441 26 E N 0.178 120.113 120.200 -0.441 0.000 2.152 26 E HA -0.110 4.235 4.350 -0.008 0.000 0.192 26 E C 2.058 178.553 176.600 -0.175 0.000 0.983 26 E CA 0.752 56.879 56.400 -0.455 0.000 0.818 26 E CB 0.066 29.172 29.700 -0.990 0.000 0.758 26 E HN 0.152 nan 8.360 nan 0.000 0.467 27 V N 1.578 121.438 119.914 -0.089 0.000 2.427 27 V HA -0.223 3.892 4.120 -0.008 0.000 0.248 27 V C 2.445 178.585 176.094 0.076 0.000 1.051 27 V CA 1.643 64.017 62.300 0.123 0.000 1.048 27 V CB -0.747 31.211 31.823 0.225 0.000 0.666 27 V HN 0.218 nan 8.190 nan 0.000 0.456 28 A N 0.136 122.964 122.820 0.012 0.000 1.877 28 A HA -0.202 4.113 4.320 -0.008 0.000 0.216 28 A C 2.186 179.768 177.584 -0.004 0.000 1.186 28 A CA 2.019 54.061 52.037 0.008 0.000 0.620 28 A CB -0.569 18.415 19.000 -0.027 0.000 0.822 28 A HN 0.486 nan 8.150 nan 0.000 0.443 29 I N -0.226 120.327 120.570 -0.028 0.000 2.163 29 I HA -0.258 3.908 4.170 -0.008 0.000 0.243 29 I C 2.448 178.567 176.117 0.004 0.000 1.085 29 I CA 1.478 62.766 61.300 -0.021 0.000 1.347 29 I CB -0.361 37.619 38.000 -0.033 0.000 1.044 29 I HN 0.326 nan 8.210 nan 0.000 0.408 30 E N 0.148 120.362 120.200 0.022 0.000 2.106 30 E HA -0.188 4.157 4.350 -0.008 0.000 0.192 30 E C 2.375 178.979 176.600 0.006 0.000 0.984 30 E CA 1.220 57.634 56.400 0.023 0.000 0.806 30 E CB -0.514 29.216 29.700 0.049 0.000 0.750 30 E HN 0.550 nan 8.360 nan 0.000 0.458 31 C N 1.223 120.541 119.300 0.030 0.000 2.446 31 C HA -0.076 4.379 4.460 -0.008 0.000 0.277 31 C C 2.642 177.662 174.990 0.049 0.000 1.275 31 C CA 0.363 59.405 59.018 0.040 0.000 1.727 31 C CB -0.622 27.179 27.740 0.101 0.000 2.010 31 C HN 0.435 nan 8.230 nan 0.000 0.486 32 Q N 0.615 120.441 119.800 0.043 0.000 2.135 32 Q HA -0.159 4.176 4.340 -0.008 0.000 0.204 32 Q C 2.238 178.259 176.000 0.036 0.000 0.981 32 Q CA 1.377 57.206 55.803 0.043 0.000 0.856 32 Q CB -0.441 28.289 28.738 -0.013 0.000 0.902 32 Q HN 0.667 nan 8.270 nan 0.000 0.425 33 R N 0.117 120.627 120.500 0.017 0.000 2.193 33 R HA -0.037 4.298 4.340 -0.008 0.000 0.229 33 R C 1.584 177.889 176.300 0.007 0.000 1.110 33 R CA 0.663 56.769 56.100 0.011 0.000 0.988 33 R CB -0.001 30.302 30.300 0.004 0.000 0.871 33 R HN 0.186 nan 8.270 nan 0.000 0.458 34 L N -0.849 120.378 121.223 0.006 0.000 2.769 34 L HA 0.299 4.634 4.340 -0.008 0.000 0.240 34 L C 0.821 177.702 176.870 0.019 0.000 1.163 34 L CA -0.045 54.794 54.840 -0.003 0.000 0.962 34 L CB 0.784 42.824 42.059 -0.032 0.000 1.258 34 L HN 0.320 nan 8.230 nan 0.000 0.513 35 G N 0.788 109.616 108.800 0.045 0.000 2.179 35 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.257 35 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.257 35 G C 0.220 175.169 174.900 0.082 0.000 1.010 35 G CA 0.217 45.357 45.100 0.067 0.000 0.736 35 G HN 0.162 nan 8.290 nan 0.000 0.513 36 V N 0.276 120.250 119.914 0.100 0.000 2.583 36 V HA 0.334 4.449 4.120 -0.008 0.000 0.287 36 V C 0.914 177.130 176.094 0.205 0.000 1.051 36 V CA -0.384 61.989 62.300 0.123 0.000 1.010 36 V CB 1.761 33.650 31.823 0.110 0.000 0.988 36 V HN 0.451 nan 8.190 nan 0.000 0.478 37 E N 3.230 123.518 120.200 0.146 0.000 2.257 37 E HA 0.330 4.676 4.350 -0.008 0.000 0.278 37 E C -1.182 175.587 176.600 0.283 0.000 1.049 37 E CA -0.283 56.180 56.400 0.106 0.000 0.876 37 E CB 1.038 30.711 29.700 -0.044 0.000 1.035 37 E HN 0.509 nan 8.360 nan 0.000 0.419 38 V N 6.450 126.673 119.914 0.516 0.000 2.417 38 V HA 0.342 4.457 4.120 -0.008 0.000 0.291 38 V C -0.312 175.905 176.094 0.206 0.000 1.024 38 V CA -0.731 61.729 62.300 0.266 0.000 0.861 38 V CB 1.323 33.233 31.823 0.144 0.000 0.985 38 V HN 0.557 nan 8.190 nan 0.000 0.436 39 I N 4.315 124.972 120.570 0.145 0.000 2.354 39 I HA 0.645 4.810 4.170 -0.008 0.000 0.286 39 I C 0.460 176.633 176.117 0.093 0.000 1.007 39 I CA -0.128 61.248 61.300 0.128 0.000 1.167 39 I CB 1.705 39.795 38.000 0.150 0.000 1.320 39 I HN 0.666 nan 8.210 nan 0.000 0.458 40 A N 6.677 129.533 122.820 0.060 0.000 2.260 40 A HA 0.788 5.103 4.320 -0.008 0.000 0.308 40 A C -0.411 177.190 177.584 0.028 0.000 1.254 40 A CA -0.465 51.586 52.037 0.023 0.000 0.874 40 A CB 0.539 19.531 19.000 -0.012 0.000 1.153 40 A HN 0.449 nan 8.150 nan 0.000 0.527 41 V N 3.101 123.029 119.914 0.022 0.000 2.581 41 V HA 0.643 4.758 4.120 -0.008 0.000 0.303 41 V C -0.320 175.756 176.094 -0.030 0.000 1.041 41 V CA -0.470 61.844 62.300 0.025 0.000 0.907 41 V CB 1.760 33.603 31.823 0.034 0.000 0.994 41 V HN 1.017 nan 8.190 nan 0.000 0.442 42 D N 1.228 121.598 120.400 -0.050 0.000 2.713 42 D HA 0.307 4.942 4.640 -0.008 0.000 0.306 42 D C 0.242 176.519 176.300 -0.038 0.000 1.299 42 D CA -0.601 53.350 54.000 -0.082 0.000 0.823 42 D CB 1.953 42.618 40.800 -0.224 0.000 1.353 42 D HN 0.537 nan 8.370 nan 0.000 0.447 43 R N -0.109 120.414 120.500 0.037 0.000 2.317 43 R HA 0.204 4.539 4.340 -0.008 0.000 0.208 43 R C 0.056 176.463 176.300 0.179 0.000 0.914 43 R CA 0.187 56.350 56.100 0.104 0.000 1.060 43 R CB -0.302 30.072 30.300 0.123 0.000 1.015 43 R HN 0.350 nan 8.270 nan 0.000 0.498 44 Y N -2.632 117.681 120.300 0.022 0.000 2.562 44 Y HA 0.794 5.338 4.550 -0.011 0.000 0.345 44 Y C -0.761 175.157 175.900 0.031 0.000 1.045 44 Y CA -1.987 56.128 58.100 0.024 0.000 1.028 44 Y CB 1.068 39.542 38.460 0.024 0.000 1.297 44 Y HN -0.040 nan 8.280 nan 0.000 0.463 45 A N 1.777 124.620 122.820 0.038 0.000 2.386 45 A HA 0.445 4.760 4.320 -0.008 0.000 0.248 45 A C 0.058 177.634 177.584 -0.013 0.000 1.082 45 A CA 0.323 52.341 52.037 -0.032 0.000 0.789 45 A CB -0.408 18.607 19.000 0.025 0.000 1.025 45 A HN 0.990 nan 8.150 nan 0.000 0.490 46 D N -1.447 118.934 120.400 -0.032 0.000 2.870 46 D HA -0.157 4.478 4.640 -0.008 0.000 0.228 46 D C 0.385 176.773 176.300 0.146 0.000 1.147 46 D CA 1.404 55.458 54.000 0.089 0.000 0.757 46 D CB -1.995 38.886 40.800 0.135 0.000 1.091 46 D HN 1.097 nan 8.370 nan 0.000 0.429 47 A N 0.155 122.860 122.820 -0.192 0.000 2.483 47 A HA 0.376 4.691 4.320 -0.008 0.000 0.238 47 A C -0.779 176.755 177.584 -0.083 0.000 1.070 47 A CA -0.594 51.283 52.037 -0.267 0.000 0.770 47 A CB 0.387 19.022 19.000 -0.608 0.000 1.008 47 A HN -0.060 nan 8.150 nan 0.000 0.497 48 P HA -0.307 nan 4.420 nan 0.000 0.219 48 P C 1.540 178.717 177.300 -0.205 0.000 1.158 48 P CA 2.866 65.781 63.100 -0.309 0.000 0.895 48 P CB 0.036 31.618 31.700 -0.198 0.000 0.792 49 A N -1.554 121.188 122.820 -0.130 0.000 2.019 49 A HA -0.153 4.162 4.320 -0.008 0.000 0.219 49 A C 2.148 179.716 177.584 -0.028 0.000 1.164 49 A CA 1.676 53.661 52.037 -0.087 0.000 0.644 49 A CB -1.380 17.568 19.000 -0.085 0.000 0.805 49 A HN 0.159 nan 8.150 nan 0.000 0.449 50 M N -1.333 118.269 119.600 0.004 0.000 2.296 50 M HA -0.121 4.354 4.480 -0.008 0.000 0.265 50 M C 1.822 178.181 176.300 0.099 0.000 1.064 50 M CA 1.172 56.493 55.300 0.034 0.000 1.109 50 M CB -0.598 32.007 32.600 0.008 0.000 1.396 50 M HN 0.551 nan 8.290 nan 0.000 0.430 51 H N -0.612 118.424 119.070 -0.056 0.000 2.421 51 H HA -0.073 4.478 4.556 -0.009 0.000 0.298 51 H C 1.739 177.032 175.328 -0.058 0.000 1.087 51 H CA 1.559 57.582 56.048 -0.042 0.000 1.330 51 H CB 0.135 29.886 29.762 -0.019 0.000 1.388 51 H HN 0.390 nan 8.280 nan 0.000 0.526 52 V N -1.941 118.009 119.914 0.060 0.000 3.319 52 V HA 0.549 4.664 4.120 -0.008 0.000 0.317 52 V C 0.788 176.823 176.094 -0.099 0.000 1.411 52 V CA -0.100 62.183 62.300 -0.028 0.000 1.112 52 V CB -0.112 31.691 31.823 -0.033 0.000 1.031 52 V HN 0.243 nan 8.190 nan 0.000 0.448 53 A N -0.232 122.537 122.820 -0.085 0.000 2.248 53 A HA 0.684 4.999 4.320 -0.008 0.000 0.316 53 A C 0.781 178.252 177.584 -0.190 0.000 1.101 53 A CA -0.076 51.890 52.037 -0.118 0.000 0.875 53 A CB 0.487 19.468 19.000 -0.032 0.000 1.207 53 A HN 0.474 nan 8.150 nan 0.000 0.504 54 H N -0.314 118.763 119.070 0.012 0.000 2.372 54 H HA 0.094 4.644 4.556 -0.009 0.000 0.301 54 H C 0.905 176.225 175.328 -0.014 0.000 1.065 54 H CA 1.909 57.961 56.048 0.006 0.000 1.364 54 H CB 0.134 29.907 29.762 0.020 0.000 1.406 54 H HN 0.670 nan 8.280 nan 0.000 0.521 55 R N -0.596 119.958 120.500 0.089 0.000 2.752 55 R HA 0.558 4.893 4.340 -0.008 0.000 0.271 55 R C -1.419 174.845 176.300 -0.061 0.000 1.026 55 R CA -0.667 55.427 56.100 -0.010 0.000 0.901 55 R CB 1.709 31.997 30.300 -0.020 0.000 1.243 55 R HN 0.134 nan 8.270 nan 0.000 0.463 56 S N -0.220 115.361 115.700 -0.198 0.000 2.607 56 S HA 0.613 5.078 4.470 -0.008 0.000 0.273 56 S C -1.200 173.107 174.600 -0.488 0.000 1.148 56 S CA -0.926 57.153 58.200 -0.203 0.000 0.833 56 S CB 1.930 65.061 63.200 -0.115 0.000 1.130 56 S HN 0.735 nan 8.310 nan 0.000 0.470 57 H N -0.470 118.583 119.070 -0.029 0.000 2.894 57 H HA 0.541 5.093 4.556 -0.008 0.000 0.367 57 H C -1.454 173.849 175.328 -0.041 0.000 1.144 57 H CA -0.638 55.393 56.048 -0.028 0.000 1.180 57 H CB 2.031 31.781 29.762 -0.021 0.000 1.758 57 H HN 0.524 nan 8.280 nan 0.000 0.541 58 V N 5.279 125.242 119.914 0.083 0.000 2.328 58 V HA 0.358 4.473 4.120 -0.008 0.000 0.278 58 V C 0.434 176.559 176.094 0.051 0.000 1.021 58 V CA -0.389 61.931 62.300 0.034 0.000 0.838 58 V CB 0.658 32.490 31.823 0.015 0.000 0.999 58 V HN 0.572 nan 8.190 nan 0.000 0.447 59 I N 1.582 122.175 120.570 0.038 0.000 3.279 59 I HA 0.664 4.830 4.170 -0.008 0.000 0.315 59 I C -0.657 175.475 176.117 0.025 0.000 1.187 59 I CA -1.149 60.168 61.300 0.028 0.000 0.953 59 I CB 2.506 40.513 38.000 0.012 0.000 1.279 59 I HN 0.367 nan 8.210 nan 0.000 0.465 60 N N 2.246 120.957 118.700 0.017 0.000 2.602 60 N HA 0.390 5.125 4.740 -0.008 0.000 0.238 60 N C 0.361 175.875 175.510 0.007 0.000 1.084 60 N CA -0.416 52.645 53.050 0.017 0.000 0.952 60 N CB 0.490 38.986 38.487 0.014 0.000 1.244 60 N HN 0.756 nan 8.380 nan 0.000 0.512 61 M N 1.884 121.490 119.600 0.009 0.000 2.530 61 M HA -0.139 4.336 4.480 -0.008 0.000 0.261 61 M C 0.970 177.268 176.300 -0.003 0.000 1.067 61 M CA 1.233 56.533 55.300 0.000 0.000 1.071 61 M CB -0.076 32.525 32.600 0.001 0.000 1.405 61 M HN 0.522 nan 8.290 nan 0.000 0.478 62 L N -0.829 120.394 121.223 0.000 0.000 2.509 62 L HA 0.028 4.363 4.340 -0.008 0.000 0.222 62 L C 0.659 177.526 176.870 -0.006 0.000 1.123 62 L CA -0.061 54.777 54.840 -0.003 0.000 0.856 62 L CB -0.118 41.940 42.059 -0.002 0.000 0.985 62 L HN 0.094 nan 8.230 nan 0.000 0.456 63 D N 0.289 120.686 120.400 -0.005 0.000 2.380 63 D HA 0.121 4.756 4.640 -0.008 0.000 0.230 63 D C 1.265 177.557 176.300 -0.013 0.000 1.154 63 D CA 0.016 54.012 54.000 -0.008 0.000 0.859 63 D CB 1.684 42.481 40.800 -0.005 0.000 1.045 63 D HN 0.080 nan 8.370 nan 0.000 0.495 64 G N 3.617 112.408 108.800 -0.015 0.000 2.440 64 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.218 64 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.218 64 G C 1.120 176.006 174.900 -0.023 0.000 1.154 64 G CA 0.540 45.629 45.100 -0.019 0.000 0.767 64 G HN 0.548 nan 8.290 nan 0.000 0.552 65 D N 1.256 121.645 120.400 -0.020 0.000 2.123 65 D HA -0.109 4.526 4.640 -0.008 0.000 0.196 65 D C 2.857 179.140 176.300 -0.027 0.000 0.992 65 D CA 1.281 55.268 54.000 -0.022 0.000 0.833 65 D CB -0.390 40.400 40.800 -0.017 0.000 0.954 65 D HN 0.344 nan 8.370 nan 0.000 0.455 66 A N 1.336 124.141 122.820 -0.024 0.000 1.883 66 A HA -0.178 4.137 4.320 -0.008 0.000 0.217 66 A C 2.201 179.758 177.584 -0.044 0.000 1.186 66 A CA 1.063 53.082 52.037 -0.029 0.000 0.624 66 A CB -0.809 18.180 19.000 -0.018 0.000 0.822 66 A HN 0.178 nan 8.150 nan 0.000 0.444 67 L N 0.132 121.331 121.223 -0.039 0.000 1.989 67 L HA -0.183 4.152 4.340 -0.008 0.000 0.211 67 L C 2.550 179.384 176.870 -0.059 0.000 1.071 67 L CA 2.580 57.391 54.840 -0.048 0.000 0.749 67 L CB -0.821 41.216 42.059 -0.037 0.000 0.890 67 L HN 0.553 nan 8.230 nan 0.000 0.431 68 R N -0.679 119.791 120.500 -0.050 0.000 2.091 68 R HA -0.173 4.162 4.340 -0.008 0.000 0.238 68 R C 2.340 178.603 176.300 -0.063 0.000 1.136 68 R CA 1.584 57.653 56.100 -0.052 0.000 0.959 68 R CB -0.182 30.094 30.300 -0.041 0.000 0.856 68 R HN 0.385 nan 8.270 nan 0.000 0.437 69 R N -0.075 120.387 120.500 -0.063 0.000 2.081 69 R HA -0.091 4.244 4.340 -0.008 0.000 0.235 69 R C 2.383 178.618 176.300 -0.109 0.000 1.131 69 R CA 1.445 57.502 56.100 -0.071 0.000 0.960 69 R CB -0.585 29.681 30.300 -0.056 0.000 0.856 69 R HN 0.151 nan 8.270 nan 0.000 0.436 70 V N 0.774 120.603 119.914 -0.141 0.000 2.358 70 V HA -0.174 3.942 4.120 -0.008 0.000 0.246 70 V C 2.192 178.167 176.094 -0.198 0.000 1.047 70 V CA 1.462 63.617 62.300 -0.242 0.000 1.035 70 V CB 0.010 31.650 31.823 -0.306 0.000 0.658 70 V HN 0.101 nan 8.190 nan 0.000 0.452 71 V N -0.025 119.810 119.914 -0.132 0.000 2.261 71 V HA -0.284 3.831 4.120 -0.008 0.000 0.246 71 V C 2.439 178.472 176.094 -0.101 0.000 1.047 71 V CA 2.581 64.817 62.300 -0.107 0.000 1.015 71 V CB -0.714 31.058 31.823 -0.084 0.000 0.642 71 V HN 0.625 nan 8.190 nan 0.000 0.446 72 E N -0.471 119.675 120.200 -0.089 0.000 2.118 72 E HA -0.262 4.083 4.350 -0.008 0.000 0.195 72 E C 2.052 178.606 176.600 -0.076 0.000 0.992 72 E CA 1.397 57.752 56.400 -0.076 0.000 0.804 72 E CB -0.196 29.467 29.700 -0.061 0.000 0.741 72 E HN 0.440 nan 8.360 nan 0.000 0.458 73 L N 1.139 122.309 121.223 -0.090 0.000 2.027 73 L HA -0.153 4.182 4.340 -0.008 0.000 0.206 73 L C 1.791 178.622 176.870 -0.066 0.000 1.074 73 L CA 1.844 56.638 54.840 -0.077 0.000 0.745 73 L CB -0.074 41.924 42.059 -0.101 0.000 0.898 73 L HN -0.026 nan 8.230 nan 0.000 0.433 74 E N 0.175 120.323 120.200 -0.085 0.000 2.385 74 E HA -0.034 4.311 4.350 -0.008 0.000 0.194 74 E C -0.041 176.508 176.600 -0.086 0.000 1.013 74 E CA 0.121 56.487 56.400 -0.057 0.000 0.866 74 E CB 0.013 29.692 29.700 -0.035 0.000 0.832 74 E HN 0.419 nan 8.360 nan 0.000 0.500 75 K N 1.186 121.521 120.400 -0.109 0.000 3.730 75 K HA -0.153 4.162 4.320 -0.008 0.000 0.276 75 K C -2.448 174.005 176.600 -0.244 0.000 0.904 75 K CA 0.408 56.603 56.287 -0.154 0.000 0.741 75 K CB -1.523 30.892 32.500 -0.143 0.000 1.542 75 K HN 0.220 nan 8.250 nan 0.000 0.446 76 P HA 0.155 nan 4.420 nan 0.000 0.276 76 P C 0.289 177.406 177.300 -0.306 0.000 1.244 76 P CA -0.190 62.785 63.100 -0.208 0.000 0.801 76 P CB 0.456 32.117 31.700 -0.065 0.000 1.006 77 H N -0.779 118.254 119.070 -0.063 0.000 2.525 77 H HA 0.157 4.708 4.556 -0.008 0.000 0.275 77 H C -0.162 174.819 175.328 -0.578 0.000 0.984 77 H CA 1.100 56.979 56.048 -0.282 0.000 1.264 77 H CB -0.171 29.433 29.762 -0.264 0.000 1.432 77 H HN 0.387 nan 8.280 nan 0.000 0.549 78 Y N -0.355 119.981 120.300 0.060 0.000 2.470 78 Y HA 0.418 4.963 4.550 -0.009 0.000 0.341 78 Y C -0.930 174.898 175.900 -0.119 0.000 1.021 78 Y CA -1.101 56.964 58.100 -0.057 0.000 1.025 78 Y CB 1.878 40.258 38.460 -0.133 0.000 1.266 78 Y HN -0.159 nan 8.280 nan 0.000 0.448 79 I N 3.808 124.376 120.570 -0.004 0.000 2.382 79 I HA 0.461 4.626 4.170 -0.008 0.000 0.286 79 I C -1.103 174.950 176.117 -0.106 0.000 1.002 79 I CA -0.898 60.372 61.300 -0.050 0.000 1.135 79 I CB 1.373 39.343 38.000 -0.049 0.000 1.288 79 I HN 0.261 nan 8.210 nan 0.000 0.448 80 V N 8.151 127.992 119.914 -0.122 0.000 2.326 80 V HA 0.366 4.481 4.120 -0.008 0.000 0.281 80 V C -2.303 173.762 176.094 -0.049 0.000 1.015 80 V CA -1.715 60.501 62.300 -0.141 0.000 0.823 80 V CB 1.221 32.899 31.823 -0.241 0.000 1.009 80 V HN 0.507 nan 8.190 nan 0.000 0.436 81 P HA 0.292 nan 4.420 nan 0.000 0.278 81 P C 0.388 177.679 177.300 -0.016 0.000 1.238 81 P CA -0.178 62.909 63.100 -0.022 0.000 0.794 81 P CB 1.611 33.296 31.700 -0.025 0.000 0.955 82 E N 1.761 121.949 120.200 -0.020 0.000 2.413 82 E HA 0.091 4.436 4.350 -0.008 0.000 0.203 82 E C 0.508 177.085 176.600 -0.038 0.000 0.957 82 E CA 0.217 56.600 56.400 -0.028 0.000 0.950 82 E CB 0.265 29.948 29.700 -0.029 0.000 0.957 82 E HN 0.488 nan 8.360 nan 0.000 0.497 83 I N -3.433 117.120 120.570 -0.029 0.000 3.174 83 I HA 0.387 4.552 4.170 -0.008 0.000 0.313 83 I C 0.691 176.795 176.117 -0.021 0.000 1.155 83 I CA -0.916 60.368 61.300 -0.027 0.000 0.977 83 I CB 1.882 39.873 38.000 -0.016 0.000 1.248 83 I HN -0.277 nan 8.210 nan 0.000 0.453 84 E N 1.783 121.971 120.200 -0.019 0.000 2.072 84 E HA -0.006 4.340 4.350 -0.008 0.000 0.191 84 E C 1.157 177.751 176.600 -0.010 0.000 0.985 84 E CA 1.071 57.464 56.400 -0.012 0.000 0.801 84 E CB 0.039 29.733 29.700 -0.011 0.000 0.750 84 E HN 0.749 nan 8.360 nan 0.000 0.452 85 A N 1.783 124.598 122.820 -0.009 0.000 2.993 85 A HA 0.190 4.506 4.320 -0.008 0.000 0.281 85 A C -0.130 177.451 177.584 -0.005 0.000 1.847 85 A CA 0.658 52.691 52.037 -0.007 0.000 1.470 85 A CB -0.918 18.080 19.000 -0.003 0.000 1.028 85 A HN 0.136 nan 8.150 nan 0.000 0.604 86 I N -0.275 120.291 120.570 -0.007 0.000 2.994 86 I HA 0.428 4.593 4.170 -0.008 0.000 0.306 86 I C 0.489 176.601 176.117 -0.010 0.000 1.195 86 I CA -0.968 60.327 61.300 -0.008 0.000 1.001 86 I CB 2.218 40.211 38.000 -0.011 0.000 1.244 86 I HN 0.292 nan 8.210 nan 0.000 0.437 87 A N 1.752 124.565 122.820 -0.011 0.000 2.981 87 A HA 0.222 4.537 4.320 -0.008 0.000 0.280 87 A C 1.366 178.942 177.584 -0.013 0.000 1.743 87 A CA 0.274 52.303 52.037 -0.012 0.000 1.430 87 A CB -1.002 17.989 19.000 -0.014 0.000 1.085 87 A HN 0.895 nan 8.150 nan 0.000 0.597 88 T N -1.431 113.117 114.554 -0.011 0.000 2.946 88 T HA -0.171 4.174 4.350 -0.008 0.000 0.271 88 T C 0.986 175.679 174.700 -0.011 0.000 1.104 88 T CA 1.829 63.923 62.100 -0.010 0.000 1.114 88 T CB -0.281 68.584 68.868 -0.005 0.000 0.867 88 T HN 0.457 nan 8.240 nan 0.000 0.513 89 D N 0.525 120.918 120.400 -0.012 0.000 2.149 89 D HA 0.040 4.675 4.640 -0.008 0.000 0.201 89 D C 1.845 178.136 176.300 -0.016 0.000 0.972 89 D CA 0.863 54.855 54.000 -0.013 0.000 0.835 89 D CB -0.359 40.434 40.800 -0.012 0.000 0.966 89 D HN 0.348 nan 8.370 nan 0.000 0.476 90 M N 0.225 119.815 119.600 -0.018 0.000 2.229 90 M HA -0.017 4.458 4.480 -0.008 0.000 0.264 90 M C 1.763 178.049 176.300 -0.025 0.000 1.063 90 M CA 1.027 56.314 55.300 -0.022 0.000 1.114 90 M CB -0.320 32.266 32.600 -0.024 0.000 1.387 90 M HN -0.049 nan 8.290 nan 0.000 0.420 91 L N -0.887 120.322 121.223 -0.023 0.000 2.012 91 L HA -0.247 4.088 4.340 -0.008 0.000 0.210 91 L C 2.349 179.205 176.870 -0.023 0.000 1.073 91 L CA 1.405 56.230 54.840 -0.024 0.000 0.748 91 L CB -0.776 41.271 42.059 -0.021 0.000 0.891 91 L HN 0.290 nan 8.230 nan 0.000 0.431 92 I N -0.638 119.921 120.570 -0.018 0.000 2.163 92 I HA -0.326 3.839 4.170 -0.008 0.000 0.243 92 I C 2.727 178.832 176.117 -0.020 0.000 1.085 92 I CA 1.184 62.474 61.300 -0.017 0.000 1.347 92 I CB -0.219 37.773 38.000 -0.013 0.000 1.044 92 I HN 0.280 nan 8.210 nan 0.000 0.408 93 Q N 0.725 120.512 119.800 -0.021 0.000 2.002 93 Q HA -0.182 4.153 4.340 -0.008 0.000 0.204 93 Q C 2.210 178.193 176.000 -0.028 0.000 0.988 93 Q CA 1.957 57.747 55.803 -0.023 0.000 0.843 93 Q CB -0.688 28.037 28.738 -0.023 0.000 0.908 93 Q HN 0.471 nan 8.270 nan 0.000 0.420 94 L N 0.340 121.544 121.223 -0.032 0.000 2.043 94 L HA -0.226 4.109 4.340 -0.008 0.000 0.212 94 L C 2.503 179.348 176.870 -0.040 0.000 1.075 94 L CA 1.870 56.687 54.840 -0.039 0.000 0.752 94 L CB -0.591 41.441 42.059 -0.044 0.000 0.891 94 L HN 0.381 nan 8.230 nan 0.000 0.432 95 E N 0.518 120.696 120.200 -0.036 0.000 2.077 95 E HA -0.305 4.040 4.350 -0.008 0.000 0.193 95 E C 2.095 178.675 176.600 -0.034 0.000 0.989 95 E CA 1.506 57.884 56.400 -0.036 0.000 0.800 95 E CB 0.041 29.723 29.700 -0.029 0.000 0.746 95 E HN 0.462 nan 8.360 nan 0.000 0.452 96 E N 0.368 120.551 120.200 -0.029 0.000 2.204 96 E HA -0.199 4.146 4.350 -0.008 0.000 0.195 96 E C 1.435 178.019 176.600 -0.028 0.000 0.990 96 E CA 1.302 57.687 56.400 -0.026 0.000 0.821 96 E CB 0.108 29.794 29.700 -0.022 0.000 0.750 96 E HN 0.317 nan 8.360 nan 0.000 0.477 97 E N -1.507 118.674 120.200 -0.032 0.000 2.502 97 E HA 0.072 4.417 4.350 -0.008 0.000 0.194 97 E C 0.710 177.287 176.600 -0.038 0.000 1.062 97 E CA 0.365 56.744 56.400 -0.034 0.000 0.867 97 E CB 0.511 30.189 29.700 -0.036 0.000 0.888 97 E HN 0.407 nan 8.360 nan 0.000 0.510 98 G N 0.924 109.699 108.800 -0.041 0.000 2.138 98 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.193 98 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.193 98 G C -0.131 174.731 174.900 -0.062 0.000 0.998 98 G CA -0.438 44.634 45.100 -0.047 0.000 0.668 98 G HN 0.066 nan 8.290 nan 0.000 0.516 99 L N 0.399 121.583 121.223 -0.064 0.000 2.379 99 L HA 0.525 4.860 4.340 -0.008 0.000 0.269 99 L C 0.642 177.462 176.870 -0.083 0.000 1.084 99 L CA -0.683 54.107 54.840 -0.083 0.000 0.802 99 L CB 1.291 43.304 42.059 -0.077 0.000 1.175 99 L HN 0.250 nan 8.230 nan 0.000 0.448 100 N N 0.794 119.425 118.700 -0.115 0.000 2.439 100 N HA 0.387 5.122 4.740 -0.008 0.000 0.249 100 N C -1.345 174.133 175.510 -0.053 0.000 1.003 100 N CA -0.407 52.586 53.050 -0.095 0.000 0.942 100 N CB 0.897 39.271 38.487 -0.188 0.000 1.115 100 N HN 0.224 nan 8.380 nan 0.000 0.505 101 V N 3.986 123.880 119.914 -0.033 0.000 2.394 101 V HA 0.283 4.398 4.120 -0.008 0.000 0.282 101 V C -0.035 176.045 176.094 -0.022 0.000 1.031 101 V CA -0.763 61.518 62.300 -0.033 0.000 0.881 101 V CB 1.499 33.305 31.823 -0.029 0.000 0.982 101 V HN 0.328 nan 8.190 nan 0.000 0.451 102 V N 8.468 128.343 119.914 -0.065 0.000 2.432 102 V HA 0.264 4.379 4.120 -0.008 0.000 0.275 102 V C -1.153 174.919 176.094 -0.038 0.000 1.043 102 V CA -0.997 61.255 62.300 -0.080 0.000 0.925 102 V CB 1.602 33.235 31.823 -0.317 0.000 0.985 102 V HN 0.788 nan 8.190 nan 0.000 0.466 103 P HA 0.066 nan 4.420 nan 0.000 0.222 103 P C 0.212 177.551 177.300 0.066 0.000 1.157 103 P CA 0.614 63.748 63.100 0.056 0.000 0.816 103 P CB 0.292 32.054 31.700 0.104 0.000 0.813 104 C N -4.238 115.093 119.300 0.050 0.000 3.302 104 C HA 0.774 5.229 4.460 -0.008 0.000 0.347 104 C C 1.634 176.638 174.990 0.023 0.000 1.218 104 C CA -0.294 58.743 59.018 0.031 0.000 1.234 104 C CB 0.703 28.460 27.740 0.029 0.000 1.551 104 C HN 0.155 nan 8.230 nan 0.000 0.501 105 A N 1.365 124.189 122.820 0.007 0.000 1.972 105 A HA -0.088 4.227 4.320 -0.008 0.000 0.219 105 A C 2.311 179.903 177.584 0.013 0.000 1.169 105 A CA 1.968 54.007 52.037 0.003 0.000 0.635 105 A CB -0.603 18.392 19.000 -0.008 0.000 0.810 105 A HN 1.113 nan 8.150 nan 0.000 0.446 106 R N 0.014 120.524 120.500 0.018 0.000 2.073 106 R HA -0.069 4.267 4.340 -0.008 0.000 0.234 106 R C 2.178 178.504 176.300 0.043 0.000 1.134 106 R CA 1.820 57.934 56.100 0.023 0.000 0.952 106 R CB -0.678 29.633 30.300 0.018 0.000 0.850 106 R HN 0.301 nan 8.270 nan 0.000 0.433 107 A N 0.693 123.554 122.820 0.069 0.000 1.948 107 A HA -0.217 4.098 4.320 -0.008 0.000 0.220 107 A C 2.375 180.009 177.584 0.084 0.000 1.177 107 A CA 2.284 54.389 52.037 0.113 0.000 0.636 107 A CB -1.249 17.869 19.000 0.198 0.000 0.815 107 A HN 0.768 nan 8.150 nan 0.000 0.449 108 T N -2.271 112.313 114.554 0.049 0.000 2.701 108 T HA -0.148 4.197 4.350 -0.008 0.000 0.263 108 T C 1.940 176.656 174.700 0.026 0.000 1.040 108 T CA 1.507 63.624 62.100 0.029 0.000 1.147 108 T CB -0.333 68.540 68.868 0.008 0.000 0.865 108 T HN 0.427 nan 8.240 nan 0.000 0.426 109 K N 0.828 121.241 120.400 0.021 0.000 2.001 109 K HA -0.056 4.259 4.320 -0.008 0.000 0.214 109 K C 2.462 179.075 176.600 0.023 0.000 1.050 109 K CA 1.687 57.983 56.287 0.015 0.000 0.934 109 K CB -0.582 31.923 32.500 0.008 0.000 0.718 109 K HN 0.404 nan 8.250 nan 0.000 0.443 110 L N 0.528 121.770 121.223 0.032 0.000 2.129 110 L HA -0.208 4.127 4.340 -0.008 0.000 0.212 110 L C 2.422 179.324 176.870 0.054 0.000 1.087 110 L CA 1.980 56.843 54.840 0.038 0.000 0.757 110 L CB -0.693 41.393 42.059 0.045 0.000 0.896 110 L HN 0.469 nan 8.230 nan 0.000 0.434 111 T N -3.742 110.849 114.554 0.062 0.000 3.057 111 T HA -0.018 4.327 4.350 -0.008 0.000 0.254 111 T C 1.479 176.207 174.700 0.047 0.000 1.094 111 T CA 0.488 62.631 62.100 0.071 0.000 1.088 111 T CB -0.080 68.843 68.868 0.093 0.000 0.934 111 T HN 0.327 nan 8.240 nan 0.000 0.497 112 M N 0.414 120.033 119.600 0.032 0.000 2.595 112 M HA 0.358 4.833 4.480 -0.008 0.000 0.248 112 M C 0.371 176.682 176.300 0.019 0.000 1.119 112 M CA 0.435 55.746 55.300 0.018 0.000 1.079 112 M CB -0.247 32.358 32.600 0.008 0.000 1.472 112 M HN 0.025 nan 8.290 nan 0.000 0.501 113 N N 1.092 119.809 118.700 0.029 0.000 2.491 113 N HA 0.314 5.049 4.740 -0.008 0.000 0.274 113 N C -0.046 175.500 175.510 0.060 0.000 1.023 113 N CA -0.164 52.906 53.050 0.034 0.000 0.902 113 N CB 0.994 39.490 38.487 0.014 0.000 1.267 113 N HN 0.254 nan 8.380 nan 0.000 0.503 114 R N 1.556 122.109 120.500 0.089 0.000 2.154 114 R HA -0.188 4.147 4.340 -0.008 0.000 0.248 114 R C 1.203 177.622 176.300 0.199 0.000 1.155 114 R CA 1.586 57.766 56.100 0.134 0.000 0.979 114 R CB 0.180 30.569 30.300 0.147 0.000 0.869 114 R HN 0.667 nan 8.270 nan 0.000 0.452 115 E N -0.561 119.742 120.200 0.172 0.000 2.077 115 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 115 E C 2.051 178.636 176.600 -0.025 0.000 0.989 115 E CA 1.138 57.531 56.400 -0.011 0.000 0.800 115 E CB -0.093 29.423 29.700 -0.306 0.000 0.746 115 E HN 0.501 nan 8.360 nan 0.000 0.452 116 G N 1.156 109.955 108.800 -0.001 0.000 2.434 116 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.214 116 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.214 116 G C 1.531 176.450 174.900 0.031 0.000 1.202 116 G CA 0.661 45.763 45.100 0.003 0.000 0.788 116 G HN 0.258 nan 8.290 nan 0.000 0.539 117 I N 0.533 121.140 120.570 0.061 0.000 2.286 117 I HA -0.038 4.127 4.170 -0.008 0.000 0.248 117 I C 2.590 178.764 176.117 0.094 0.000 1.115 117 I CA 1.329 62.682 61.300 0.088 0.000 1.392 117 I CB -0.186 37.896 38.000 0.137 0.000 1.065 117 I HN 0.092 nan 8.210 nan 0.000 0.418 118 R N 1.103 121.652 120.500 0.081 0.000 2.073 118 R HA -0.109 4.226 4.340 -0.008 0.000 0.234 118 R C 2.379 178.660 176.300 -0.032 0.000 1.134 118 R CA 1.841 57.937 56.100 -0.007 0.000 0.952 118 R CB -0.613 29.617 30.300 -0.116 0.000 0.850 118 R HN 0.350 nan 8.270 nan 0.000 0.433 119 R N -0.106 120.419 120.500 0.042 0.000 2.096 119 R HA -0.103 4.232 4.340 -0.008 0.000 0.235 119 R C 2.231 178.556 176.300 0.042 0.000 1.127 119 R CA 1.419 57.568 56.100 0.081 0.000 0.968 119 R CB -0.660 29.687 30.300 0.079 0.000 0.861 119 R HN 0.215 nan 8.270 nan 0.000 0.440 120 L N 0.619 121.849 121.223 0.012 0.000 2.046 120 L HA -0.079 4.256 4.340 -0.008 0.000 0.208 120 L C 2.173 179.009 176.870 -0.056 0.000 1.077 120 L CA 2.050 56.879 54.840 -0.018 0.000 0.747 120 L CB -0.525 41.519 42.059 -0.025 0.000 0.896 120 L HN 0.099 nan 8.230 nan 0.000 0.432 121 A N -0.485 122.284 122.820 -0.084 0.000 1.874 121 A HA 0.129 4.444 4.320 -0.008 0.000 0.214 121 A C 2.416 179.950 177.584 -0.083 0.000 1.189 121 A CA 1.451 53.377 52.037 -0.184 0.000 0.615 121 A CB -1.170 17.609 19.000 -0.369 0.000 0.830 121 A HN 0.574 nan 8.150 nan 0.000 0.443 122 A N 0.035 122.858 122.820 0.006 0.000 1.841 122 A HA -0.123 4.192 4.320 -0.008 0.000 0.214 122 A C 1.966 179.605 177.584 0.091 0.000 1.195 122 A CA 1.665 53.755 52.037 0.089 0.000 0.611 122 A CB -0.551 18.565 19.000 0.194 0.000 0.835 122 A HN 0.603 nan 8.150 nan 0.000 0.443 123 E N -0.774 119.486 120.200 0.100 0.000 2.014 123 E HA -0.110 4.235 4.350 -0.008 0.000 0.190 123 E C 2.149 178.768 176.600 0.033 0.000 0.980 123 E CA 0.988 57.436 56.400 0.081 0.000 0.807 123 E CB -0.203 29.554 29.700 0.095 0.000 0.770 123 E HN 0.688 nan 8.360 nan 0.000 0.451 124 E N 0.781 120.989 120.200 0.012 0.000 2.017 124 E HA -0.147 4.198 4.350 -0.008 0.000 0.193 124 E C 1.914 178.499 176.600 -0.025 0.000 0.997 124 E CA 1.010 57.404 56.400 -0.009 0.000 0.804 124 E CB 0.073 29.761 29.700 -0.020 0.000 0.757 124 E HN 0.133 nan 8.360 nan 0.000 0.448 125 L N 0.273 121.466 121.223 -0.049 0.000 2.591 125 L HA 0.059 4.394 4.340 -0.008 0.000 0.228 125 L C 0.084 176.924 176.870 -0.050 0.000 1.133 125 L CA -0.080 54.720 54.840 -0.067 0.000 0.880 125 L CB 0.158 42.144 42.059 -0.122 0.000 1.033 125 L HN 0.096 nan 8.230 nan 0.000 0.450 126 Q N 0.747 120.534 119.800 -0.022 0.000 2.463 126 Q HA -0.161 4.174 4.340 -0.008 0.000 0.299 126 Q C -0.556 175.440 176.000 -0.007 0.000 1.353 126 Q CA 0.895 56.697 55.803 -0.000 0.000 0.828 126 Q CB -1.947 26.791 28.738 0.000 0.000 1.157 126 Q HN 0.489 nan 8.270 nan 0.000 0.436 127 L N 0.535 121.747 121.223 -0.018 0.000 2.352 127 L HA 0.554 4.889 4.340 -0.008 0.000 0.269 127 L C -1.784 175.119 176.870 0.055 0.000 1.034 127 L CA -2.154 52.676 54.840 -0.016 0.000 0.806 127 L CB 0.829 42.821 42.059 -0.111 0.000 1.244 127 L HN -0.127 nan 8.230 nan 0.000 0.447 128 P HA 0.181 nan 4.420 nan 0.000 0.282 128 P C -0.647 176.759 177.300 0.176 0.000 1.274 128 P CA -0.161 63.008 63.100 0.115 0.000 0.770 128 P CB 1.028 32.785 31.700 0.095 0.000 0.867 129 T N -0.503 114.166 114.554 0.191 0.000 2.804 129 T HA 0.601 4.946 4.350 -0.008 0.000 0.290 129 T C 0.175 175.002 174.700 0.211 0.000 1.099 129 T CA -0.598 61.632 62.100 0.217 0.000 1.011 129 T CB 0.838 69.831 68.868 0.208 0.000 1.291 129 T HN 0.274 nan 8.240 nan 0.000 0.523 130 S N 0.693 116.520 115.700 0.212 0.000 2.626 130 S HA 0.476 4.941 4.470 -0.008 0.000 0.257 130 S C 0.435 175.176 174.600 0.235 0.000 1.288 130 S CA -0.280 58.031 58.200 0.185 0.000 0.980 130 S CB -0.334 62.959 63.200 0.154 0.000 0.975 130 S HN 1.220 nan 8.310 nan 0.000 0.577 131 T N 0.299 114.947 114.554 0.158 0.000 2.869 131 T HA 0.526 4.871 4.350 -0.008 0.000 0.295 131 T C -0.459 174.337 174.700 0.160 0.000 0.987 131 T CA -0.564 61.611 62.100 0.125 0.000 1.109 131 T CB -0.304 68.574 68.868 0.016 0.000 0.932 131 T HN 0.833 nan 8.240 nan 0.000 0.518 132 Y N -0.225 120.051 120.300 -0.040 0.000 2.644 132 Y HA 0.901 5.446 4.550 -0.010 0.000 0.338 132 Y C -0.621 175.198 175.900 -0.135 0.000 1.119 132 Y CA -1.814 56.216 58.100 -0.116 0.000 1.060 132 Y CB 1.644 40.012 38.460 -0.153 0.000 1.294 132 Y HN 0.710 nan 8.280 nan 0.000 0.472 133 R N 0.506 120.905 120.500 -0.168 0.000 2.634 133 R HA 0.536 4.871 4.340 -0.008 0.000 0.263 133 R C -2.490 173.640 176.300 -0.284 0.000 1.060 133 R CA -0.741 55.252 56.100 -0.179 0.000 0.898 133 R CB 1.537 31.782 30.300 -0.091 0.000 1.253 133 R HN 0.676 nan 8.270 nan 0.000 0.461 134 F N 1.707 121.740 119.950 0.138 0.000 2.411 134 F HA 0.703 5.224 4.527 -0.011 0.000 0.352 134 F C 0.510 176.394 175.800 0.139 0.000 1.123 134 F CA -0.566 57.521 58.000 0.145 0.000 1.044 134 F CB 2.030 41.111 39.000 0.134 0.000 1.135 134 F HN 0.533 nan 8.300 nan 0.000 0.461 135 A N 2.000 125.013 122.820 0.322 0.000 2.312 135 A HA 0.556 4.871 4.320 -0.008 0.000 0.328 135 A C 0.047 177.833 177.584 0.336 0.000 1.158 135 A CA -0.501 51.723 52.037 0.311 0.000 0.821 135 A CB 0.600 19.839 19.000 0.399 0.000 1.170 135 A HN 0.759 nan 8.150 nan 0.000 0.490 136 D N -0.533 120.026 120.400 0.264 0.000 2.527 136 D HA 0.144 4.779 4.640 -0.008 0.000 0.224 136 D C -0.179 176.281 176.300 0.266 0.000 1.217 136 D CA 0.576 54.740 54.000 0.274 0.000 0.819 136 D CB -0.148 40.762 40.800 0.184 0.000 1.061 136 D HN 0.448 nan 8.370 nan 0.000 0.515 137 S N -1.320 114.445 115.700 0.108 0.000 2.536 137 S HA 0.300 4.765 4.470 -0.008 0.000 0.271 137 S C 0.658 174.848 174.600 -0.684 0.000 1.134 137 S CA -0.783 57.281 58.200 -0.227 0.000 0.897 137 S CB 2.479 65.604 63.200 -0.125 0.000 1.094 137 S HN -0.049 nan 8.310 nan 0.000 0.473 138 E N 1.769 121.178 120.200 -1.317 0.000 2.114 138 E HA -0.242 4.103 4.350 -0.008 0.000 0.199 138 E C 1.972 178.335 176.600 -0.396 0.000 1.008 138 E CA 1.952 57.640 56.400 -1.187 0.000 0.810 138 E CB -0.229 28.852 29.700 -1.032 0.000 0.739 138 E HN 0.738 nan 8.360 nan 0.000 0.456 139 S N -0.174 115.334 115.700 -0.319 0.000 2.365 139 S HA -0.173 4.292 4.470 -0.008 0.000 0.225 139 S C 1.978 176.511 174.600 -0.112 0.000 1.039 139 S CA 1.237 59.334 58.200 -0.170 0.000 1.033 139 S CB -0.286 62.837 63.200 -0.128 0.000 0.887 139 S HN 0.288 nan 8.310 nan 0.000 0.447 140 L N 0.749 121.923 121.223 -0.082 0.000 2.056 140 L HA 0.098 4.433 4.340 -0.008 0.000 0.207 140 L C 2.284 179.202 176.870 0.080 0.000 1.078 140 L CA 1.553 56.397 54.840 0.007 0.000 0.749 140 L CB -1.987 40.104 42.059 0.053 0.000 0.901 140 L HN 0.474 nan 8.230 nan 0.000 0.433 141 F N 1.282 121.202 119.950 -0.049 0.000 2.063 141 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 141 F C 2.748 178.557 175.800 0.015 0.000 1.109 141 F CA 1.892 59.937 58.000 0.075 0.000 1.212 141 F CB -0.636 38.497 39.000 0.222 0.000 0.973 141 F HN -0.016 nan 8.300 nan 0.000 0.480 142 R N 0.341 120.679 120.500 -0.271 0.000 2.094 142 R HA -0.181 4.154 4.340 -0.008 0.000 0.239 142 R C 2.450 178.603 176.300 -0.245 0.000 1.137 142 R CA 1.915 57.791 56.100 -0.374 0.000 0.943 142 R CB -0.536 29.632 30.300 -0.221 0.000 0.850 142 R HN 0.324 nan 8.270 nan 0.000 0.433 143 E N -0.313 119.805 120.200 -0.136 0.000 2.077 143 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 143 E C 1.882 178.425 176.600 -0.096 0.000 0.989 143 E CA 1.332 57.676 56.400 -0.095 0.000 0.800 143 E CB -0.127 29.542 29.700 -0.051 0.000 0.746 143 E HN 0.411 nan 8.360 nan 0.000 0.452 144 A N 0.802 123.582 122.820 -0.066 0.000 1.877 144 A HA -0.152 4.163 4.320 -0.008 0.000 0.216 144 A C 2.523 180.035 177.584 -0.119 0.000 1.186 144 A CA 1.623 53.632 52.037 -0.046 0.000 0.620 144 A CB -0.755 18.276 19.000 0.052 0.000 0.822 144 A HN 0.158 nan 8.150 nan 0.000 0.443 145 V N -0.002 119.788 119.914 -0.207 0.000 2.568 145 V HA -0.254 3.861 4.120 -0.008 0.000 0.253 145 V C 2.904 178.790 176.094 -0.347 0.000 1.072 145 V CA 1.791 63.901 62.300 -0.317 0.000 1.084 145 V CB -1.435 30.094 31.823 -0.491 0.000 0.676 145 V HN 0.617 nan 8.190 nan 0.000 0.469 146 A N -0.093 122.580 122.820 -0.245 0.000 1.898 146 A HA -0.224 4.091 4.320 -0.008 0.000 0.216 146 A C 2.037 179.538 177.584 -0.138 0.000 1.181 146 A CA 1.949 53.882 52.037 -0.174 0.000 0.620 146 A CB -0.540 18.388 19.000 -0.119 0.000 0.819 146 A HN 0.490 nan 8.150 nan 0.000 0.442 147 D N -0.778 119.549 120.400 -0.122 0.000 2.234 147 D HA -0.029 4.606 4.640 -0.008 0.000 0.205 147 D C 1.674 177.910 176.300 -0.107 0.000 0.962 147 D CA 0.572 54.514 54.000 -0.096 0.000 0.855 147 D CB 0.040 40.793 40.800 -0.078 0.000 0.951 147 D HN 0.287 nan 8.370 nan 0.000 0.500 148 I N -0.394 120.092 120.570 -0.140 0.000 2.494 148 I HA 0.178 4.343 4.170 -0.008 0.000 0.250 148 I C 1.626 177.645 176.117 -0.163 0.000 1.112 148 I CA 1.007 62.224 61.300 -0.139 0.000 1.438 148 I CB -1.086 36.831 38.000 -0.139 0.000 1.111 148 I HN 0.079 nan 8.210 nan 0.000 0.431 149 G N -0.129 108.514 108.800 -0.261 0.000 2.627 149 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.214 149 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.214 149 G C -0.915 173.726 174.900 -0.432 0.000 1.331 149 G CA -0.593 44.333 45.100 -0.291 0.000 0.891 149 G HN 0.144 nan 8.290 nan 0.000 0.539 150 Y N 1.049 121.327 120.300 -0.036 0.000 2.387 150 Y HA 0.635 5.180 4.550 -0.008 0.000 0.336 150 Y C -1.156 174.732 175.900 -0.020 0.000 1.067 150 Y CA -1.280 56.802 58.100 -0.031 0.000 1.114 150 Y CB 1.442 39.898 38.460 -0.006 0.000 1.208 150 Y HN 0.612 nan 8.280 nan 0.000 0.458 151 P HA 0.570 nan 4.420 nan 0.000 0.281 151 P C -1.140 176.051 177.300 -0.181 0.000 1.281 151 P CA -0.640 62.521 63.100 0.101 0.000 0.811 151 P CB 1.092 32.896 31.700 0.173 0.000 1.154 152 C N -1.437 117.674 119.300 -0.316 0.000 3.173 152 C HA 0.779 5.234 4.460 -0.008 0.000 0.310 152 C C -0.879 173.877 174.990 -0.390 0.000 1.306 152 C CA -0.902 57.913 59.018 -0.339 0.000 1.426 152 C CB 0.176 27.770 27.740 -0.244 0.000 1.800 152 C HN 0.448 nan 8.230 nan 0.000 0.470 153 I N 1.873 122.288 120.570 -0.258 0.000 2.354 153 I HA 0.576 4.741 4.170 -0.008 0.000 0.292 153 I C -0.041 176.059 176.117 -0.029 0.000 0.989 153 I CA -0.294 60.914 61.300 -0.153 0.000 1.188 153 I CB 1.697 39.638 38.000 -0.097 0.000 1.342 153 I HN 0.705 nan 8.210 nan 0.000 0.457 154 V N 7.716 127.643 119.914 0.022 0.000 2.459 154 V HA 0.590 4.705 4.120 -0.008 0.000 0.295 154 V C -0.703 175.368 176.094 -0.038 0.000 1.029 154 V CA -0.329 61.976 62.300 0.008 0.000 0.874 154 V CB 1.383 33.211 31.823 0.010 0.000 0.985 154 V HN 0.736 nan 8.190 nan 0.000 0.438 155 K N 7.026 127.384 120.400 -0.070 0.000 2.464 155 K HA 0.585 4.900 4.320 -0.008 0.000 0.253 155 K C -2.927 173.605 176.600 -0.114 0.000 0.933 155 K CA -1.943 54.294 56.287 -0.084 0.000 0.801 155 K CB 2.090 34.567 32.500 -0.039 0.000 1.271 155 K HN 0.324 nan 8.250 nan 0.000 0.430 156 P HA -0.086 nan 4.420 nan 0.000 0.269 156 P C 0.783 178.051 177.300 -0.054 0.000 1.217 156 P CA -0.432 62.579 63.100 -0.148 0.000 0.783 156 P CB 0.469 32.059 31.700 -0.183 0.000 0.898 157 V N -2.008 117.902 119.914 -0.005 0.000 3.649 157 V HA 0.231 4.346 4.120 -0.008 0.000 0.275 157 V C 0.668 176.780 176.094 0.030 0.000 1.281 157 V CA 1.011 63.351 62.300 0.067 0.000 1.143 157 V CB -0.955 30.968 31.823 0.167 0.000 0.892 157 V HN 0.335 nan 8.190 nan 0.000 0.441 158 M N 1.867 121.459 119.600 -0.013 0.000 2.720 158 M HA 0.466 4.941 4.480 -0.008 0.000 0.250 158 M C -0.262 176.011 176.300 -0.046 0.000 1.280 158 M CA 0.221 55.508 55.300 -0.021 0.000 0.579 158 M CB 1.417 34.004 32.600 -0.021 0.000 1.469 158 M HN 0.401 nan 8.290 nan 0.000 0.416 159 S N 0.797 116.471 115.700 -0.043 0.000 2.549 159 S HA 0.873 5.338 4.470 -0.008 0.000 0.280 159 S C -0.655 173.926 174.600 -0.033 0.000 1.109 159 S CA -0.342 57.824 58.200 -0.057 0.000 0.905 159 S CB 2.496 65.642 63.200 -0.090 0.000 1.081 159 S HN 0.563 nan 8.310 nan 0.000 0.477 160 S N 1.850 117.532 115.700 -0.031 0.000 2.671 160 S HA 0.681 5.146 4.470 -0.008 0.000 0.277 160 S C -0.073 174.522 174.600 -0.007 0.000 1.165 160 S CA 0.205 58.395 58.200 -0.018 0.000 0.822 160 S CB 0.689 63.876 63.200 -0.023 0.000 1.150 160 S HN 1.794 nan 8.310 nan 0.000 0.479 161 S N 0.235 115.936 115.700 0.002 0.000 3.477 161 S HA -0.132 4.333 4.470 -0.008 0.000 0.357 161 S C 1.284 175.910 174.600 0.043 0.000 1.083 161 S CA 1.672 59.885 58.200 0.021 0.000 1.042 161 S CB -2.023 61.187 63.200 0.015 0.000 0.911 161 S HN 2.444 nan 8.310 nan 0.000 0.490 162 G N 0.064 108.891 108.800 0.045 0.000 2.175 162 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.265 162 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.265 162 G C -0.040 174.887 174.900 0.045 0.000 0.979 162 G CA 0.794 45.934 45.100 0.065 0.000 0.663 162 G HN 0.680 nan 8.290 nan 0.000 0.533 163 K N 0.227 120.627 120.400 0.000 0.000 2.453 163 K HA 0.372 4.687 4.320 -0.008 0.000 0.280 163 K C 1.483 177.953 176.600 -0.216 0.000 1.045 163 K CA 1.007 57.259 56.287 -0.058 0.000 1.059 163 K CB 0.101 32.564 32.500 -0.061 0.000 0.901 163 K HN 1.333 nan 8.250 nan 0.000 0.475 164 G N 2.292 110.791 108.800 -0.502 0.000 2.147 164 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.244 164 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.244 164 G C -0.068 174.491 174.900 -0.568 0.000 1.005 164 G CA 0.151 44.586 45.100 -1.108 0.000 0.713 164 G HN 0.601 nan 8.290 nan 0.000 0.515 165 Q N -0.123 119.619 119.800 -0.096 0.000 2.235 165 Q HA 0.709 5.044 4.340 -0.008 0.000 0.256 165 Q C -0.464 175.707 176.000 0.286 0.000 0.951 165 Q CA -0.276 55.577 55.803 0.082 0.000 0.890 165 Q CB 1.256 30.051 28.738 0.095 0.000 1.279 165 Q HN 0.211 nan 8.270 nan 0.000 0.444 166 T N 2.636 117.320 114.554 0.217 0.000 2.881 166 T HA 0.324 4.670 4.350 -0.008 0.000 0.290 166 T C -1.504 173.331 174.700 0.226 0.000 1.000 166 T CA -0.431 61.817 62.100 0.247 0.000 0.978 166 T CB 0.521 69.538 68.868 0.248 0.000 0.997 166 T HN 0.442 nan 8.240 nan 0.000 0.443 167 F N 4.544 124.571 119.950 0.128 0.000 2.335 167 F HA 0.566 5.088 4.527 -0.008 0.000 0.365 167 F C -0.593 175.287 175.800 0.133 0.000 1.122 167 F CA -1.511 56.558 58.000 0.115 0.000 1.151 167 F CB -0.101 38.952 39.000 0.089 0.000 1.282 167 F HN 0.428 nan 8.300 nan 0.000 0.513 168 I N 7.553 128.180 120.570 0.095 0.000 2.304 168 I HA 0.333 4.498 4.170 -0.008 0.000 0.291 168 I C 0.705 177.017 176.117 0.324 0.000 1.018 168 I CA -0.098 61.348 61.300 0.243 0.000 1.260 168 I CB 1.290 39.441 38.000 0.251 0.000 1.390 168 I HN 0.600 nan 8.210 nan 0.000 0.475 169 R N 3.007 123.731 120.500 0.372 0.000 2.279 169 R HA 0.185 4.520 4.340 -0.008 0.000 0.195 169 R C 0.222 176.454 176.300 -0.113 0.000 0.905 169 R CA 0.148 56.418 56.100 0.283 0.000 1.044 169 R CB 0.403 30.844 30.300 0.235 0.000 1.056 169 R HN 0.710 nan 8.270 nan 0.000 0.535 170 S N -1.151 114.469 115.700 -0.134 0.000 2.546 170 S HA 0.568 5.033 4.470 -0.008 0.000 0.274 170 S C 0.647 175.168 174.600 -0.131 0.000 1.121 170 S CA -0.445 57.499 58.200 -0.426 0.000 0.887 170 S CB 2.121 65.182 63.200 -0.231 0.000 1.094 170 S HN 0.051 nan 8.310 nan 0.000 0.474 171 A N 1.882 124.586 122.820 -0.194 0.000 1.958 171 A HA -0.162 4.153 4.320 -0.008 0.000 0.221 171 A C 1.769 179.387 177.584 0.057 0.000 1.178 171 A CA 2.360 54.431 52.037 0.056 0.000 0.642 171 A CB -1.326 17.689 19.000 0.025 0.000 0.816 171 A HN 0.977 nan 8.150 nan 0.000 0.453 172 E N -0.158 120.052 120.200 0.017 0.000 2.114 172 E HA -0.288 4.057 4.350 -0.008 0.000 0.199 172 E C 2.124 178.774 176.600 0.084 0.000 1.008 172 E CA 1.920 58.343 56.400 0.038 0.000 0.810 172 E CB -0.355 29.354 29.700 0.016 0.000 0.739 172 E HN 0.813 nan 8.360 nan 0.000 0.456 173 Q N 0.296 120.164 119.800 0.113 0.000 2.135 173 Q HA -0.156 4.180 4.340 -0.008 0.000 0.204 173 Q C 2.214 178.350 176.000 0.226 0.000 0.981 173 Q CA 1.188 57.088 55.803 0.162 0.000 0.856 173 Q CB -0.333 28.519 28.738 0.190 0.000 0.902 173 Q HN 0.345 nan 8.270 nan 0.000 0.425 174 L N 0.252 121.620 121.223 0.243 0.000 2.171 174 L HA -0.321 4.014 4.340 -0.008 0.000 0.216 174 L C 2.428 179.521 176.870 0.372 0.000 1.084 174 L CA 1.220 56.257 54.840 0.328 0.000 0.771 174 L CB -1.080 41.044 42.059 0.107 0.000 0.890 174 L HN 0.273 nan 8.230 nan 0.000 0.437 175 A N -0.212 122.752 122.820 0.241 0.000 1.855 175 A HA -0.215 4.100 4.320 -0.008 0.000 0.215 175 A C 2.266 180.005 177.584 0.258 0.000 1.191 175 A CA 1.499 53.672 52.037 0.226 0.000 0.613 175 A CB -0.459 18.628 19.000 0.145 0.000 0.829 175 A HN 0.449 nan 8.150 nan 0.000 0.442 176 Q N -0.462 119.462 119.800 0.206 0.000 2.030 176 Q HA -0.129 4.206 4.340 -0.008 0.000 0.204 176 Q C 2.475 178.601 176.000 0.211 0.000 0.986 176 Q CA 1.662 57.565 55.803 0.167 0.000 0.843 176 Q CB -0.473 28.336 28.738 0.118 0.000 0.904 176 Q HN 0.663 nan 8.270 nan 0.000 0.420 177 A N 1.186 124.172 122.820 0.276 0.000 1.859 177 A HA -0.244 4.071 4.320 -0.008 0.000 0.217 177 A C 1.817 179.446 177.584 0.076 0.000 1.198 177 A CA 1.585 53.778 52.037 0.260 0.000 0.629 177 A CB -1.468 17.805 19.000 0.456 0.000 0.830 177 A HN 0.778 nan 8.150 nan 0.000 0.446 178 W N 0.674 121.979 121.300 0.009 0.000 2.350 178 W HA -0.152 4.507 4.660 -0.003 0.000 0.289 178 W C 1.913 178.405 176.519 -0.046 0.000 1.215 178 W CA 2.039 59.286 57.345 -0.163 0.000 1.236 178 W CB -0.178 29.353 29.460 0.119 0.000 1.130 178 W HN 0.389 nan 8.180 nan 0.000 0.541 179 K N -0.575 119.858 120.400 0.054 0.000 2.062 179 K HA -0.231 4.084 4.320 -0.008 0.000 0.205 179 K C 2.136 178.720 176.600 -0.026 0.000 1.051 179 K CA 1.455 57.744 56.287 0.003 0.000 0.941 179 K CB -0.790 31.788 32.500 0.131 0.000 0.719 179 K HN 0.158 nan 8.250 nan 0.000 0.440 180 Y N 0.410 120.630 120.300 -0.134 0.000 2.242 180 Y HA -0.186 4.365 4.550 0.001 0.000 0.291 180 Y C 1.806 177.587 175.900 -0.199 0.000 1.137 180 Y CA 0.861 58.888 58.100 -0.123 0.000 1.181 180 Y CB 0.092 38.514 38.460 -0.063 0.000 0.989 180 Y HN 0.098 nan 8.280 nan 0.000 0.527 181 A N -0.554 122.031 122.820 -0.391 0.000 2.259 181 A HA -0.172 4.143 4.320 -0.008 0.000 0.212 181 A C 1.655 178.923 177.584 -0.527 0.000 1.178 181 A CA 1.535 53.254 52.037 -0.531 0.000 0.734 181 A CB -0.356 18.252 19.000 -0.653 0.000 0.774 181 A HN 0.560 nan 8.150 nan 0.000 0.481 182 Q N -2.056 117.477 119.800 -0.445 0.000 2.322 182 Q HA 0.166 4.501 4.340 -0.008 0.000 0.250 182 Q C 1.903 177.784 176.000 -0.198 0.000 0.853 182 Q CA 0.651 56.260 55.803 -0.323 0.000 0.951 182 Q CB 0.019 28.572 28.738 -0.309 0.000 1.114 182 Q HN 0.733 nan 8.270 nan 0.000 0.523 183 Q N 0.010 119.703 119.800 -0.177 0.000 1.948 183 Q HA -0.016 4.319 4.340 -0.008 0.000 0.205 183 Q C 0.573 176.481 176.000 -0.152 0.000 0.992 183 Q CA 1.541 57.297 55.803 -0.079 0.000 0.849 183 Q CB -0.514 28.272 28.738 0.081 0.000 0.918 183 Q HN 0.369 nan 8.270 nan 0.000 0.421 184 G N -1.684 106.940 108.800 -0.294 0.000 2.572 184 G HA2 0.435 4.390 3.960 -0.008 0.000 0.261 184 G HA3 0.435 4.390 3.960 -0.008 0.000 0.261 184 G C 0.184 174.962 174.900 -0.203 0.000 1.197 184 G CA -0.057 44.896 45.100 -0.245 0.000 0.870 184 G HN 0.664 nan 8.290 nan 0.000 0.548 185 G N 0.654 109.369 108.800 -0.142 0.000 2.715 185 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.221 185 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.221 185 G C 1.140 175.994 174.900 -0.077 0.000 1.204 185 G CA 0.754 45.788 45.100 -0.110 0.000 1.063 185 G HN 1.121 nan 8.290 nan 0.000 0.586 186 R N 0.453 120.911 120.500 -0.071 0.000 2.146 186 R HA 0.680 5.015 4.340 -0.008 0.000 0.206 186 R C 1.495 177.768 176.300 -0.046 0.000 1.049 186 R CA 1.536 57.607 56.100 -0.048 0.000 1.029 186 R CB -0.453 29.824 30.300 -0.038 0.000 0.949 186 R HN 2.506 nan 8.270 nan 0.000 0.471 191 R N 0.177 120.649 120.500 -0.047 0.000 2.807 191 R HA 0.872 5.207 4.340 -0.008 0.000 0.276 191 R C -0.482 175.820 176.300 0.003 0.000 0.979 191 R CA -0.409 55.716 56.100 0.042 0.000 0.928 191 R CB 2.449 32.813 30.300 0.107 0.000 1.191 191 R HN 0.655 nan 8.270 nan 0.000 0.471 192 V N 0.995 120.963 119.914 0.090 0.000 3.167 192 V HA 0.711 4.826 4.120 -0.008 0.000 0.310 192 V C -0.998 175.167 176.094 0.118 0.000 1.207 192 V CA -0.986 61.339 62.300 0.042 0.000 1.059 192 V CB 1.928 33.701 31.823 -0.083 0.000 1.079 192 V HN 0.881 nan 8.190 nan 0.000 0.446 193 I N 0.930 121.481 120.570 -0.032 0.000 2.608 193 I HA 0.744 4.909 4.170 -0.008 0.000 0.295 193 I C -1.474 174.578 176.117 -0.108 0.000 1.049 193 I CA -0.966 60.199 61.300 -0.225 0.000 1.063 193 I CB 2.210 40.022 38.000 -0.314 0.000 1.248 193 I HN 0.611 nan 8.210 nan 0.000 0.424 194 V N 6.593 126.439 119.914 -0.113 0.000 2.376 194 V HA 0.440 4.555 4.120 -0.008 0.000 0.287 194 V C -0.517 175.553 176.094 -0.040 0.000 1.015 194 V CA -0.519 61.770 62.300 -0.019 0.000 0.834 194 V CB 1.414 33.262 31.823 0.042 0.000 1.001 194 V HN 0.699 nan 8.190 nan 0.000 0.428 195 E N 2.508 122.688 120.200 -0.033 0.000 2.207 195 E HA 0.606 4.951 4.350 -0.008 0.000 0.270 195 E C 0.298 176.867 176.600 -0.050 0.000 0.927 195 E CA -0.707 55.688 56.400 -0.010 0.000 0.799 195 E CB 2.247 31.954 29.700 0.012 0.000 1.172 195 E HN 0.803 nan 8.360 nan 0.000 0.404 196 G N 1.091 109.877 108.800 -0.024 0.000 2.378 196 G HA2 0.200 4.155 3.960 -0.008 0.000 0.255 196 G HA3 0.200 4.155 3.960 -0.008 0.000 0.255 196 G C -0.003 174.865 174.900 -0.053 0.000 1.270 196 G CA -0.445 44.625 45.100 -0.050 0.000 0.876 196 G HN 0.295 nan 8.290 nan 0.000 0.521 197 V N 3.294 123.150 119.914 -0.097 0.000 2.485 197 V HA 0.012 4.127 4.120 -0.008 0.000 0.287 197 V C 0.607 176.665 176.094 -0.060 0.000 1.022 197 V CA -0.139 62.108 62.300 -0.087 0.000 1.067 197 V CB 0.938 32.700 31.823 -0.103 0.000 0.967 197 V HN 0.451 nan 8.190 nan 0.000 0.479 198 V N 5.719 125.575 119.914 -0.096 0.000 2.432 198 V HA 0.292 4.407 4.120 -0.008 0.000 0.275 198 V C 0.298 176.289 176.094 -0.173 0.000 1.043 198 V CA -0.710 61.528 62.300 -0.103 0.000 0.925 198 V CB 1.497 33.224 31.823 -0.160 0.000 0.985 198 V HN 0.848 nan 8.190 nan 0.000 0.466 199 K N 6.321 126.630 120.400 -0.152 0.000 2.291 199 K HA 0.383 4.698 4.320 -0.008 0.000 0.242 199 K C -0.517 175.952 176.600 -0.218 0.000 1.098 199 K CA -0.365 55.759 56.287 -0.272 0.000 1.036 199 K CB -0.170 32.225 32.500 -0.174 0.000 1.655 199 K HN 0.483 nan 8.250 nan 0.000 0.432 200 F N -0.194 119.676 119.950 -0.134 0.000 2.370 200 F HA 0.447 4.969 4.527 -0.009 0.000 0.319 200 F C 0.771 176.512 175.800 -0.099 0.000 1.129 200 F CA -0.759 57.168 58.000 -0.122 0.000 1.109 200 F CB 0.739 39.677 39.000 -0.104 0.000 1.262 200 F HN 0.194 nan 8.300 nan 0.000 0.534 201 D N 0.381 120.827 120.400 0.078 0.000 2.162 201 D HA 0.068 4.703 4.640 -0.008 0.000 0.203 201 D C -0.130 176.341 176.300 0.285 0.000 0.967 201 D CA 1.690 55.708 54.000 0.031 0.000 0.840 201 D CB 0.052 40.757 40.800 -0.158 0.000 0.972 201 D HN 0.493 nan 8.370 nan 0.000 0.482 202 F N -1.590 118.646 119.950 0.478 0.000 2.807 202 F HA 0.474 4.996 4.527 -0.009 0.000 0.316 202 F C -0.937 174.895 175.800 0.054 0.000 1.162 202 F CA -1.281 56.944 58.000 0.375 0.000 0.910 202 F CB 1.433 40.581 39.000 0.247 0.000 1.314 202 F HN -0.426 nan 8.300 nan 0.000 0.454 203 E N 1.706 121.968 120.200 0.105 0.000 2.195 203 E HA 0.756 5.101 4.350 -0.008 0.000 0.271 203 E C -1.189 175.256 176.600 -0.258 0.000 0.923 203 E CA -1.052 55.171 56.400 -0.295 0.000 0.790 203 E CB 2.602 31.995 29.700 -0.512 0.000 1.155 203 E HN 0.684 nan 8.360 nan 0.000 0.402 204 I N -1.370 119.057 120.570 -0.238 0.000 3.145 204 I HA 0.606 4.771 4.170 -0.008 0.000 0.313 204 I C -0.863 175.155 176.117 -0.164 0.000 1.122 204 I CA -0.738 60.457 61.300 -0.175 0.000 0.987 204 I CB 2.598 40.566 38.000 -0.055 0.000 1.236 204 I HN 0.200 nan 8.210 nan 0.000 0.453 205 T N 4.126 118.590 114.554 -0.150 0.000 2.840 205 T HA 0.494 4.839 4.350 -0.008 0.000 0.287 205 T C -0.883 173.709 174.700 -0.181 0.000 0.991 205 T CA -0.212 61.736 62.100 -0.253 0.000 0.964 205 T CB 1.373 69.963 68.868 -0.464 0.000 0.954 205 T HN 0.491 nan 8.240 nan 0.000 0.438 206 L N 5.352 126.494 121.223 -0.136 0.000 2.297 206 L HA 0.499 4.834 4.340 -0.008 0.000 0.277 206 L C -0.707 176.170 176.870 0.011 0.000 1.040 206 L CA -0.528 54.285 54.840 -0.046 0.000 0.867 206 L CB 0.051 42.095 42.059 -0.025 0.000 1.244 206 L HN 0.605 nan 8.230 nan 0.000 0.433 207 L N 5.105 126.327 121.223 -0.001 0.000 2.485 207 L HA 0.277 4.613 4.340 -0.008 0.000 0.279 207 L C 0.114 177.049 176.870 0.108 0.000 1.124 207 L CA 0.174 55.022 54.840 0.014 0.000 0.888 207 L CB -0.098 41.927 42.059 -0.057 0.000 1.217 207 L HN 0.559 nan 8.230 nan 0.000 0.464 208 T N 2.785 117.424 114.554 0.141 0.000 2.772 208 T HA 0.305 4.650 4.350 -0.008 0.000 0.288 208 T C -0.275 174.504 174.700 0.131 0.000 0.994 208 T CA -0.388 61.782 62.100 0.116 0.000 0.951 208 T CB 2.101 71.066 68.868 0.162 0.000 0.933 208 T HN 0.244 nan 8.240 nan 0.000 0.447 209 V N 3.833 123.761 119.914 0.023 0.000 2.383 209 V HA 0.611 4.726 4.120 -0.008 0.000 0.275 209 V C -0.029 176.094 176.094 0.049 0.000 1.036 209 V CA -0.296 62.054 62.300 0.082 0.000 0.889 209 V CB 1.487 33.329 31.823 0.031 0.000 0.985 209 V HN 0.889 nan 8.190 nan 0.000 0.459 210 S N 6.043 121.855 115.700 0.185 0.000 2.448 210 S HA 0.850 5.315 4.470 -0.008 0.000 0.320 210 S C -0.162 174.515 174.600 0.129 0.000 1.071 210 S CA 0.228 58.526 58.200 0.163 0.000 1.113 210 S CB 0.711 64.063 63.200 0.254 0.000 0.972 210 S HN 1.327 nan 8.310 nan 0.000 0.465 211 A N 3.825 126.581 122.820 -0.105 0.000 2.504 211 A HA 0.705 5.020 4.320 -0.008 0.000 0.285 211 A C 0.976 178.140 177.584 -0.700 0.000 1.261 211 A CA -0.414 51.281 52.037 -0.571 0.000 0.741 211 A CB 0.288 19.092 19.000 -0.327 0.000 1.327 211 A HN 0.943 nan 8.150 nan 0.000 0.441 212 V N 0.758 120.166 119.914 -0.842 0.000 2.453 212 V HA -0.161 3.954 4.120 -0.008 0.000 0.252 212 V C 1.360 177.385 176.094 -0.115 0.000 1.068 212 V CA 2.987 65.064 62.300 -0.371 0.000 1.070 212 V CB -0.652 31.035 31.823 -0.226 0.000 0.664 212 V HN 0.922 nan 8.190 nan 0.000 0.461 213 D N -1.608 118.731 120.400 -0.102 0.000 2.395 213 D HA 0.359 4.994 4.640 -0.008 0.000 0.226 213 D C 0.815 177.134 176.300 0.032 0.000 1.146 213 D CA 0.813 54.807 54.000 -0.010 0.000 0.830 213 D CB 0.106 40.909 40.800 0.004 0.000 0.958 213 D HN 0.645 nan 8.370 nan 0.000 0.501 214 G N -0.549 108.243 108.800 -0.014 0.000 2.587 214 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.212 214 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.212 214 G C -0.935 173.918 174.900 -0.079 0.000 1.327 214 G CA -0.339 44.735 45.100 -0.045 0.000 0.898 214 G HN 0.294 nan 8.290 nan 0.000 0.551 215 V N 1.500 121.283 119.914 -0.220 0.000 2.407 215 V HA 0.671 4.786 4.120 -0.008 0.000 0.278 215 V C 0.167 175.865 176.094 -0.660 0.000 1.037 215 V CA -0.172 61.920 62.300 -0.347 0.000 0.900 215 V CB 1.208 32.819 31.823 -0.353 0.000 0.983 215 V HN 0.815 nan 8.190 nan 0.000 0.459 216 H N 3.374 122.144 119.070 -0.500 0.000 2.747 216 H HA 0.701 5.252 4.556 -0.009 0.000 0.371 216 H C -1.143 173.808 175.328 -0.628 0.000 1.161 216 H CA -0.389 55.363 56.048 -0.493 0.000 1.167 216 H CB 1.912 31.544 29.762 -0.218 0.000 1.732 216 H HN 0.512 nan 8.280 nan 0.000 0.544 217 F N 0.058 120.059 119.950 0.085 0.000 2.522 217 F HA 0.461 4.982 4.527 -0.009 0.000 0.324 217 F C -0.091 175.717 175.800 0.013 0.000 1.077 217 F CA -0.780 57.238 58.000 0.029 0.000 0.944 217 F CB 1.288 40.288 39.000 -0.001 0.000 1.175 217 F HN 0.359 nan 8.300 nan 0.000 0.468 218 C N 1.602 121.018 119.300 0.194 0.000 2.382 218 C HA 0.735 5.190 4.460 -0.008 0.000 0.363 218 C C 0.616 175.649 174.990 0.072 0.000 1.213 218 C CA -0.826 58.238 59.018 0.077 0.000 2.363 218 C CB 0.804 28.549 27.740 0.008 0.000 2.397 218 C HN 0.906 nan 8.230 nan 0.000 0.573 219 A N 3.890 126.724 122.820 0.023 0.000 2.498 219 A HA 0.407 4.722 4.320 -0.008 0.000 0.239 219 A C -2.082 175.493 177.584 -0.015 0.000 1.068 219 A CA -0.481 51.559 52.037 0.006 0.000 0.766 219 A CB -0.514 18.485 19.000 -0.002 0.000 1.003 219 A HN 0.740 nan 8.150 nan 0.000 0.497 220 P HA 0.152 nan 4.420 nan 0.000 0.265 220 P C -0.669 176.581 177.300 -0.083 0.000 1.193 220 P CA 0.155 63.223 63.100 -0.053 0.000 0.765 220 P CB 0.503 32.180 31.700 -0.037 0.000 0.823 221 V N 3.932 123.765 119.914 -0.135 0.000 2.347 221 V HA 0.500 4.615 4.120 -0.008 0.000 0.280 221 V C 1.105 176.982 176.094 -0.361 0.000 1.021 221 V CA -0.211 61.953 62.300 -0.227 0.000 0.847 221 V CB 1.064 32.762 31.823 -0.207 0.000 0.990 221 V HN 0.757 nan 8.190 nan 0.000 0.444 222 G N 3.426 111.793 108.800 -0.722 0.000 2.477 222 G HA2 0.703 4.659 3.960 -0.008 0.000 0.304 222 G HA3 0.703 4.659 3.960 -0.008 0.000 0.304 222 G C -0.824 173.128 174.900 -1.581 0.000 1.175 222 G CA -0.309 44.202 45.100 -0.982 0.000 0.907 222 G HN 1.077 nan 8.290 nan 0.000 0.509 223 H N -2.165 116.221 119.070 -1.139 0.000 3.037 223 H HA 0.657 5.208 4.556 -0.008 0.000 0.336 223 H C -0.964 174.322 175.328 -0.070 0.000 1.323 223 H CA -1.093 54.503 56.048 -0.753 0.000 1.159 223 H CB 1.374 30.943 29.762 -0.322 0.000 1.882 223 H HN 0.579 nan 8.280 nan 0.000 0.535 224 R N 1.969 122.702 120.500 0.389 0.000 2.310 224 R HA 0.293 4.628 4.340 -0.008 0.000 0.324 224 R C -1.053 175.492 176.300 0.407 0.000 0.955 224 R CA -0.793 55.569 56.100 0.437 0.000 0.830 224 R CB 1.013 31.596 30.300 0.472 0.000 1.154 224 R HN 0.672 nan 8.270 nan 0.000 0.458 225 Q N 2.596 122.618 119.800 0.370 0.000 2.230 225 Q HA 0.248 4.583 4.340 -0.008 0.000 0.253 225 Q C -0.952 175.176 176.000 0.213 0.000 0.919 225 Q CA -0.276 55.710 55.803 0.306 0.000 0.908 225 Q CB 2.311 31.240 28.738 0.318 0.000 1.245 225 Q HN 0.631 nan 8.270 nan 0.000 0.437 226 E N 1.450 121.745 120.200 0.159 0.000 2.307 226 E HA 0.102 4.447 4.350 -0.008 0.000 0.280 226 E C -1.341 175.315 176.600 0.093 0.000 0.900 226 E CA -0.244 56.224 56.400 0.112 0.000 0.790 226 E CB 0.791 30.544 29.700 0.088 0.000 1.261 226 E HN 0.556 nan 8.360 nan 0.000 0.405 227 D N 3.481 123.933 120.400 0.087 0.000 2.723 227 D HA -0.197 4.438 4.640 -0.008 0.000 0.236 227 D C 0.620 176.974 176.300 0.090 0.000 1.138 227 D CA 2.291 56.339 54.000 0.079 0.000 0.676 227 D CB -1.177 39.656 40.800 0.055 0.000 1.069 227 D HN 0.981 nan 8.370 nan 0.000 0.430 228 G N -0.385 108.483 108.800 0.113 0.000 2.155 228 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.257 228 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.257 228 G C -0.132 174.829 174.900 0.102 0.000 0.983 228 G CA 0.430 45.597 45.100 0.112 0.000 0.676 228 G HN 0.570 nan 8.290 nan 0.000 0.528 229 D N -0.726 119.737 120.400 0.105 0.000 2.787 229 D HA 0.430 5.065 4.640 -0.008 0.000 0.246 229 D C 0.156 176.535 176.300 0.132 0.000 1.150 229 D CA -0.558 53.499 54.000 0.095 0.000 0.864 229 D CB 1.457 42.281 40.800 0.039 0.000 1.481 229 D HN 0.279 nan 8.370 nan 0.000 0.509 230 Y N 1.849 122.177 120.300 0.047 0.000 2.397 230 Y HA 0.227 4.771 4.550 -0.009 0.000 0.335 230 Y C 0.617 176.573 175.900 0.093 0.000 1.213 230 Y CA 0.043 58.185 58.100 0.071 0.000 1.391 230 Y CB 0.816 39.258 38.460 -0.029 0.000 1.293 230 Y HN 0.179 nan 8.280 nan 0.000 0.557 231 R N 2.202 122.664 120.500 -0.063 0.000 2.167 231 R HA 0.262 4.597 4.340 -0.008 0.000 0.195 231 R C -0.542 175.719 176.300 -0.065 0.000 1.027 231 R CA 0.325 56.343 56.100 -0.137 0.000 1.114 231 R CB -0.255 30.075 30.300 0.050 0.000 1.075 231 R HN 0.840 nan 8.270 nan 0.000 0.538 232 E N -0.181 120.184 120.200 0.275 0.000 2.343 232 E HA 0.484 4.829 4.350 -0.008 0.000 0.270 232 E C -1.120 175.836 176.600 0.593 0.000 0.895 232 E CA -0.622 56.055 56.400 0.461 0.000 0.767 232 E CB 2.390 32.373 29.700 0.472 0.000 1.248 232 E HN 0.082 nan 8.360 nan 0.000 0.440 233 S N 0.315 116.310 115.700 0.491 0.000 2.546 233 S HA 0.866 5.331 4.470 -0.008 0.000 0.274 233 S C -1.608 173.119 174.600 0.212 0.000 1.121 233 S CA -1.078 57.153 58.200 0.051 0.000 0.887 233 S CB 0.835 63.959 63.200 -0.127 0.000 1.094 233 S HN 0.659 nan 8.310 nan 0.000 0.474 234 W N 0.252 121.611 121.300 0.098 0.000 3.074 234 W HA 0.812 5.468 4.660 -0.007 0.000 0.332 234 W C -1.452 175.081 176.519 0.023 0.000 1.253 234 W CA -0.763 56.617 57.345 0.059 0.000 1.180 234 W CB 1.042 30.529 29.460 0.045 0.000 1.445 234 W HN 0.904 nan 8.180 nan 0.000 0.573 235 Q N 1.961 121.910 119.800 0.247 0.000 2.352 235 Q HA 0.428 4.763 4.340 -0.008 0.000 0.270 235 Q C -2.887 173.194 176.000 0.135 0.000 1.006 235 Q CA -1.933 53.945 55.803 0.125 0.000 0.880 235 Q CB 3.636 32.397 28.738 0.039 0.000 1.392 235 Q HN 0.268 nan 8.270 nan 0.000 0.401 236 P HA 0.134 nan 4.420 nan 0.000 0.290 236 P C -1.372 175.993 177.300 0.109 0.000 1.275 236 P CA -0.515 62.626 63.100 0.069 0.000 0.841 236 P CB 1.155 32.876 31.700 0.035 0.000 1.042 237 Q N 1.691 121.531 119.800 0.066 0.000 2.288 237 Q HA 0.079 4.414 4.340 -0.008 0.000 0.258 237 Q C -0.092 175.872 176.000 -0.060 0.000 0.957 237 Q CA 0.204 56.030 55.803 0.038 0.000 0.919 237 Q CB 0.234 28.919 28.738 -0.088 0.000 1.185 237 Q HN 0.295 nan 8.270 nan 0.000 0.408 238 Q N 4.343 124.085 119.800 -0.097 0.000 2.244 238 Q HA 0.182 4.517 4.340 -0.008 0.000 0.278 238 Q C -0.925 175.046 176.000 -0.048 0.000 1.093 238 Q CA 0.667 56.429 55.803 -0.069 0.000 0.916 238 Q CB 0.298 28.995 28.738 -0.068 0.000 1.159 238 Q HN 0.721 nan 8.270 nan 0.000 0.384 239 M N 1.361 120.992 119.600 0.052 0.000 2.618 239 M HA 0.293 4.768 4.480 -0.008 0.000 0.281 239 M C -0.293 176.070 176.300 0.105 0.000 1.267 239 M CA -0.956 54.441 55.300 0.161 0.000 0.845 239 M CB 2.298 35.000 32.600 0.170 0.000 1.732 239 M HN 0.606 nan 8.290 nan 0.000 0.461 240 S N 0.205 115.974 115.700 0.115 0.000 2.585 240 S HA 0.278 4.743 4.470 -0.008 0.000 0.273 240 S C -2.231 172.393 174.600 0.040 0.000 1.339 240 S CA -0.859 57.382 58.200 0.068 0.000 1.028 240 S CB 0.360 63.597 63.200 0.061 0.000 0.906 240 S HN 0.426 nan 8.310 nan 0.000 0.528 241 P HA -0.081 nan 4.420 nan 0.000 0.216 241 P C 1.612 178.911 177.300 -0.001 0.000 1.150 241 P CA 0.444 63.549 63.100 0.008 0.000 0.837 241 P CB -0.051 31.654 31.700 0.008 0.000 0.786 242 L N -0.150 121.077 121.223 0.007 0.000 2.027 242 L HA -0.045 4.290 4.340 -0.008 0.000 0.206 242 L C 2.214 179.081 176.870 -0.005 0.000 1.074 242 L CA 2.006 56.846 54.840 0.000 0.000 0.745 242 L CB -1.701 40.362 42.059 0.008 0.000 0.898 242 L HN -0.121 nan 8.230 nan 0.000 0.433 243 A N -0.449 122.378 122.820 0.012 0.000 1.865 243 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 243 A C 2.265 179.841 177.584 -0.012 0.000 1.191 243 A CA 2.130 54.175 52.037 0.014 0.000 0.623 243 A CB -1.189 17.845 19.000 0.057 0.000 0.826 243 A HN 0.468 nan 8.150 nan 0.000 0.444 244 L N 0.202 121.415 121.223 -0.017 0.000 2.012 244 L HA -0.206 4.130 4.340 -0.008 0.000 0.210 244 L C 2.382 179.173 176.870 -0.130 0.000 1.073 244 L CA 2.730 57.527 54.840 -0.071 0.000 0.748 244 L CB -0.867 41.155 42.059 -0.061 0.000 0.891 244 L HN 0.655 nan 8.230 nan 0.000 0.431 245 E N -0.674 119.470 120.200 -0.093 0.000 2.097 245 E HA -0.284 4.062 4.350 -0.008 0.000 0.196 245 E C 2.268 178.804 176.600 -0.107 0.000 1.000 245 E CA 1.530 57.869 56.400 -0.101 0.000 0.804 245 E CB -0.050 29.618 29.700 -0.053 0.000 0.740 245 E HN 0.521 nan 8.360 nan 0.000 0.454 246 R N -0.098 120.357 120.500 -0.074 0.000 2.092 246 R HA -0.048 4.287 4.340 -0.008 0.000 0.231 246 R C 2.455 178.706 176.300 -0.082 0.000 1.119 246 R CA 0.964 57.028 56.100 -0.060 0.000 0.970 246 R CB -0.267 30.014 30.300 -0.031 0.000 0.864 246 R HN 0.156 nan 8.270 nan 0.000 0.440 247 A N 1.341 124.097 122.820 -0.106 0.000 1.902 247 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 247 A C 2.063 179.520 177.584 -0.211 0.000 1.181 247 A CA 1.210 53.172 52.037 -0.124 0.000 0.623 247 A CB -0.361 18.565 19.000 -0.124 0.000 0.818 247 A HN 0.307 nan 8.150 nan 0.000 0.443 248 Q N -0.900 118.674 119.800 -0.376 0.000 2.124 248 Q HA -0.209 4.126 4.340 -0.008 0.000 0.202 248 Q C 2.108 177.981 176.000 -0.211 0.000 0.977 248 Q CA 1.592 56.980 55.803 -0.691 0.000 0.850 248 Q CB -0.149 27.971 28.738 -1.029 0.000 0.901 248 Q HN 0.860 nan 8.270 nan 0.000 0.429 249 E N 0.772 120.896 120.200 -0.126 0.000 2.077 249 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 249 E C 1.854 178.437 176.600 -0.029 0.000 0.989 249 E CA 0.967 57.343 56.400 -0.039 0.000 0.800 249 E CB -0.025 29.648 29.700 -0.045 0.000 0.746 249 E HN 0.332 nan 8.360 nan 0.000 0.452 250 I N 0.871 121.413 120.570 -0.046 0.000 2.202 250 I HA -0.255 3.910 4.170 -0.008 0.000 0.242 250 I C 2.623 178.714 176.117 -0.043 0.000 1.091 250 I CA 0.979 62.249 61.300 -0.050 0.000 1.368 250 I CB -0.413 37.577 38.000 -0.018 0.000 1.058 250 I HN 0.199 nan 8.210 nan 0.000 0.410 251 A N 0.960 123.791 122.820 0.018 0.000 1.892 251 A HA -0.296 4.019 4.320 -0.008 0.000 0.218 251 A C 2.438 180.059 177.584 0.061 0.000 1.188 251 A CA 2.232 54.324 52.037 0.091 0.000 0.631 251 A CB -0.782 18.350 19.000 0.221 0.000 0.822 251 A HN 0.401 nan 8.150 nan 0.000 0.447 252 R N -0.245 120.336 120.500 0.136 0.000 2.073 252 R HA -0.180 4.155 4.340 -0.008 0.000 0.234 252 R C 2.136 178.400 176.300 -0.060 0.000 1.134 252 R CA 2.022 58.152 56.100 0.049 0.000 0.952 252 R CB -0.284 30.086 30.300 0.117 0.000 0.850 252 R HN 0.494 nan 8.270 nan 0.000 0.433 253 K N -0.244 120.117 120.400 -0.065 0.000 2.032 253 K HA -0.111 4.204 4.320 -0.008 0.000 0.209 253 K C 2.022 178.529 176.600 -0.154 0.000 1.048 253 K CA 1.651 57.876 56.287 -0.103 0.000 0.927 253 K CB -0.154 32.282 32.500 -0.107 0.000 0.712 253 K HN 0.014 nan 8.250 nan 0.000 0.441 254 V N 0.938 120.734 119.914 -0.197 0.000 2.261 254 V HA -0.252 3.863 4.120 -0.008 0.000 0.246 254 V C 2.289 178.220 176.094 -0.271 0.000 1.047 254 V CA 2.011 64.161 62.300 -0.250 0.000 1.015 254 V CB -0.408 31.243 31.823 -0.285 0.000 0.642 254 V HN 0.334 nan 8.190 nan 0.000 0.446 255 V N -1.480 118.213 119.914 -0.369 0.000 2.343 255 V HA -0.193 3.922 4.120 -0.008 0.000 0.247 255 V C 2.306 178.130 176.094 -0.450 0.000 1.051 255 V CA 1.930 63.792 62.300 -0.730 0.000 1.036 255 V CB -0.738 30.461 31.823 -1.040 0.000 0.654 255 V HN 0.381 nan 8.190 nan 0.000 0.451 256 L N 0.969 122.037 121.223 -0.257 0.000 2.141 256 L HA 0.138 4.473 4.340 -0.008 0.000 0.209 256 L C 2.788 179.588 176.870 -0.116 0.000 1.094 256 L CA 2.056 56.808 54.840 -0.146 0.000 0.763 256 L CB -1.472 40.527 42.059 -0.101 0.000 0.908 256 L HN 0.467 nan 8.230 nan 0.000 0.437 257 A N -1.142 121.599 122.820 -0.132 0.000 1.929 257 A HA -0.082 4.233 4.320 -0.008 0.000 0.216 257 A C 2.250 179.795 177.584 -0.065 0.000 1.176 257 A CA 1.142 53.123 52.037 -0.094 0.000 0.628 257 A CB -0.506 18.431 19.000 -0.104 0.000 0.816 257 A HN 0.378 nan 8.150 nan 0.000 0.444 258 L N -1.052 120.127 121.223 -0.072 0.000 2.109 258 L HA 0.200 4.535 4.340 -0.008 0.000 0.207 258 L C 1.418 178.323 176.870 0.059 0.000 1.086 258 L CA 0.701 55.556 54.840 0.025 0.000 0.760 258 L CB -0.978 41.154 42.059 0.122 0.000 0.910 258 L HN 0.627 nan 8.230 nan 0.000 0.437 259 G N -1.180 107.639 108.800 0.032 0.000 2.699 259 G HA2 0.294 4.249 3.960 -0.008 0.000 0.686 259 G HA3 0.294 4.249 3.960 -0.008 0.000 0.686 259 G C 0.039 175.038 174.900 0.166 0.000 1.301 259 G CA -0.544 44.590 45.100 0.056 0.000 0.816 259 G HN 0.817 nan 8.290 nan 0.000 0.595 260 G N -0.952 107.890 108.800 0.070 0.000 2.758 260 G HA2 0.278 4.233 3.960 -0.008 0.000 0.686 260 G HA3 0.278 4.233 3.960 -0.008 0.000 0.686 260 G C -0.408 174.639 174.900 0.245 0.000 1.389 260 G CA 0.180 45.304 45.100 0.040 0.000 0.845 260 G HN 1.861 nan 8.290 nan 0.000 0.572 261 Y N 0.643 121.060 120.300 0.196 0.000 2.299 261 Y HA 0.651 5.196 4.550 -0.008 0.000 0.326 261 Y C 1.233 177.252 175.900 0.198 0.000 1.164 261 Y CA -0.040 58.181 58.100 0.201 0.000 1.234 261 Y CB 1.358 39.902 38.460 0.140 0.000 1.219 261 Y HN 1.730 nan 8.280 nan 0.000 0.497 262 G N 1.247 110.295 108.800 0.414 0.000 2.341 262 G HA2 0.261 4.216 3.960 -0.008 0.000 0.293 262 G HA3 0.261 4.216 3.960 -0.008 0.000 0.293 262 G C -2.393 172.714 174.900 0.344 0.000 1.298 262 G CA -1.194 44.086 45.100 0.301 0.000 0.868 262 G HN 0.626 nan 8.290 nan 0.000 0.540 263 L N -0.087 121.369 121.223 0.388 0.000 2.289 263 L HA 0.858 5.193 4.340 -0.008 0.000 0.285 263 L C -1.098 175.717 176.870 -0.091 0.000 1.049 263 L CA -0.730 54.202 54.840 0.153 0.000 0.804 263 L CB 0.587 42.663 42.059 0.028 0.000 1.195 263 L HN 0.392 nan 8.230 nan 0.000 0.428 264 F N 2.442 122.403 119.950 0.017 0.000 2.508 264 F HA 0.594 5.115 4.527 -0.009 0.000 0.325 264 F C 0.772 176.560 175.800 -0.020 0.000 1.090 264 F CA -0.789 57.218 58.000 0.012 0.000 0.945 264 F CB 2.005 41.034 39.000 0.048 0.000 1.156 264 F HN 0.474 nan 8.300 nan 0.000 0.463 265 G N 2.228 111.108 108.800 0.132 0.000 2.607 265 G HA2 0.496 4.451 3.960 -0.008 0.000 0.332 265 G HA3 0.496 4.451 3.960 -0.008 0.000 0.332 265 G C -1.186 173.695 174.900 -0.032 0.000 1.046 265 G CA -0.443 44.646 45.100 -0.018 0.000 1.099 265 G HN 0.449 nan 8.290 nan 0.000 0.451 266 V N 3.354 123.253 119.914 -0.025 0.000 2.368 266 V HA 0.160 4.275 4.120 -0.008 0.000 0.266 266 V C 0.304 176.300 176.094 -0.163 0.000 1.045 266 V CA -0.447 61.856 62.300 0.006 0.000 0.899 266 V CB 0.672 32.554 31.823 0.099 0.000 1.006 266 V HN 0.701 nan 8.190 nan 0.000 0.470 267 E N 5.720 125.753 120.200 -0.279 0.000 2.229 267 E HA 0.616 4.961 4.350 -0.008 0.000 0.283 267 E C -0.922 175.344 176.600 -0.557 0.000 1.030 267 E CA -0.275 55.881 56.400 -0.406 0.000 0.836 267 E CB 1.291 30.754 29.700 -0.394 0.000 1.068 267 E HN 0.516 nan 8.360 nan 0.000 0.401 268 L N 1.918 122.816 121.223 -0.541 0.000 2.359 268 L HA 0.597 4.932 4.340 -0.008 0.000 0.256 268 L C -0.887 175.560 176.870 -0.704 0.000 1.026 268 L CA -1.060 53.436 54.840 -0.574 0.000 0.828 268 L CB 1.087 43.003 42.059 -0.238 0.000 1.406 268 L HN 0.363 nan 8.230 nan 0.000 0.413 269 F N 0.129 119.938 119.950 -0.235 0.000 2.532 269 F HA 0.710 5.231 4.527 -0.010 0.000 0.321 269 F C -0.251 175.417 175.800 -0.220 0.000 1.089 269 F CA -1.083 56.712 58.000 -0.342 0.000 0.926 269 F CB 2.013 40.839 39.000 -0.291 0.000 1.168 269 F HN -0.083 nan 8.300 nan 0.000 0.459 270 V N 1.742 121.574 119.914 -0.137 0.000 2.444 270 V HA 0.452 4.567 4.120 -0.008 0.000 0.294 270 V C -0.904 175.005 176.094 -0.308 0.000 1.022 270 V CA -0.788 61.332 62.300 -0.300 0.000 0.850 270 V CB 1.493 32.920 31.823 -0.660 0.000 0.992 270 V HN 0.905 nan 8.190 nan 0.000 0.426 271 C N 4.434 123.653 119.300 -0.134 0.000 2.356 271 C HA 0.820 5.275 4.460 -0.008 0.000 0.324 271 C C 1.308 176.264 174.990 -0.058 0.000 1.167 271 C CA -0.046 58.926 59.018 -0.076 0.000 1.420 271 C CB -0.165 27.574 27.740 -0.002 0.000 2.036 271 C HN 1.383 nan 8.230 nan 0.000 0.435 272 G N 3.925 112.694 108.800 -0.052 0.000 2.622 272 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.307 272 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.307 272 G C 0.345 175.246 174.900 0.001 0.000 1.226 272 G CA 1.017 46.114 45.100 -0.004 0.000 0.997 272 G HN 0.597 nan 8.290 nan 0.000 0.551 273 D N 2.410 122.816 120.400 0.010 0.000 2.339 273 D HA 0.210 4.845 4.640 -0.008 0.000 0.217 273 D C 0.550 176.853 176.300 0.004 0.000 1.050 273 D CA 0.591 54.599 54.000 0.014 0.000 0.856 273 D CB 0.195 41.005 40.800 0.017 0.000 0.922 273 D HN 0.495 nan 8.370 nan 0.000 0.518 274 E N 0.752 120.951 120.200 -0.002 0.000 2.216 274 E HA 0.355 4.700 4.350 -0.008 0.000 0.279 274 E C -0.054 176.547 176.600 0.002 0.000 0.997 274 E CA -0.716 55.687 56.400 0.005 0.000 0.817 274 E CB 2.442 32.152 29.700 0.017 0.000 1.096 274 E HN -0.209 nan 8.360 nan 0.000 0.393 275 V N 3.574 123.496 119.914 0.012 0.000 2.495 275 V HA 0.407 4.522 4.120 -0.008 0.000 0.298 275 V C -0.165 175.959 176.094 0.051 0.000 1.031 275 V CA -0.818 61.490 62.300 0.014 0.000 0.871 275 V CB 1.294 33.112 31.823 -0.008 0.000 0.988 275 V HN 0.494 nan 8.190 nan 0.000 0.432 276 I N 4.487 125.101 120.570 0.073 0.000 2.433 276 I HA 0.402 4.567 4.170 -0.008 0.000 0.292 276 I C -0.378 175.772 176.117 0.056 0.000 1.001 276 I CA -0.278 61.098 61.300 0.126 0.000 1.119 276 I CB 1.588 39.732 38.000 0.240 0.000 1.289 276 I HN 0.572 nan 8.210 nan 0.000 0.438 277 F N 5.122 125.041 119.950 -0.052 0.000 2.495 277 F HA 0.261 4.781 4.527 -0.010 0.000 0.365 277 F C 1.245 176.966 175.800 -0.132 0.000 1.090 277 F CA 0.660 58.590 58.000 -0.116 0.000 1.235 277 F CB 1.201 40.159 39.000 -0.069 0.000 1.119 277 F HN 0.595 nan 8.300 nan 0.000 0.562 278 S N 3.239 118.324 115.700 -1.026 0.000 2.694 278 S HA 0.236 4.701 4.470 -0.008 0.000 0.225 278 S C -0.302 173.657 174.600 -1.070 0.000 1.012 278 S CA 0.552 58.258 58.200 -0.824 0.000 0.896 278 S CB -0.194 62.463 63.200 -0.906 0.000 0.838 278 S HN 0.850 nan 8.310 nan 0.000 0.604 279 E N -0.970 118.455 120.200 -1.291 0.000 2.435 279 E HA 0.625 4.970 4.350 -0.008 0.000 0.277 279 E C -1.697 174.636 176.600 -0.444 0.000 1.106 279 E CA -1.014 54.902 56.400 -0.806 0.000 0.868 279 E CB 1.536 31.065 29.700 -0.283 0.000 1.454 279 E HN 0.180 nan 8.360 nan 0.000 0.452 280 V N 0.837 120.752 119.914 0.002 0.000 2.851 280 V HA 0.593 4.708 4.120 -0.008 0.000 0.307 280 V C -1.484 174.703 176.094 0.156 0.000 1.129 280 V CA 0.042 62.429 62.300 0.146 0.000 0.932 280 V CB 2.215 34.248 31.823 0.349 0.000 1.024 280 V HN 0.919 nan 8.190 nan 0.000 0.426 281 S N 6.784 122.576 115.700 0.153 0.000 2.457 281 S HA 0.630 5.095 4.470 -0.008 0.000 0.289 281 S C -2.504 172.140 174.600 0.073 0.000 1.163 281 S CA -1.466 56.796 58.200 0.104 0.000 1.078 281 S CB 1.574 64.835 63.200 0.102 0.000 0.987 281 S HN 0.722 nan 8.310 nan 0.000 0.482 282 P HA 0.250 nan 4.420 nan 0.000 0.220 282 P C -0.449 176.613 177.300 -0.396 0.000 1.793 282 P CA -0.223 62.726 63.100 -0.252 0.000 0.917 282 P CB -0.725 30.933 31.700 -0.069 0.000 1.755 283 R N -2.390 117.894 120.500 -0.360 0.000 2.780 283 R HA 0.494 4.829 4.340 -0.008 0.000 0.280 283 R C -3.426 172.639 176.300 -0.391 0.000 1.016 283 R CA -2.157 53.653 56.100 -0.484 0.000 0.854 283 R CB -0.708 29.423 30.300 -0.281 0.000 1.293 283 R HN -0.303 nan 8.270 nan 0.000 0.483 284 P HA -0.056 nan 4.420 nan 0.000 0.266 284 P C -1.046 176.188 177.300 -0.110 0.000 1.193 284 P CA 0.339 63.268 63.100 -0.285 0.000 0.770 284 P CB 0.285 31.806 31.700 -0.299 0.000 0.836 285 H N 2.743 121.685 119.070 -0.213 0.000 2.469 285 H HA 0.085 4.637 4.556 -0.008 0.000 0.342 285 H C 0.785 175.999 175.328 -0.190 0.000 1.115 285 H CA -0.430 55.508 56.048 -0.183 0.000 1.204 285 H CB 1.422 31.063 29.762 -0.202 0.000 1.492 285 H HN 0.390 nan 8.280 nan 0.000 0.499 286 D N 2.492 122.683 120.400 -0.348 0.000 2.149 286 D HA -0.260 4.375 4.640 -0.008 0.000 0.194 286 D C 1.586 177.657 176.300 -0.382 0.000 1.001 286 D CA 2.456 56.326 54.000 -0.215 0.000 0.849 286 D CB -0.901 39.838 40.800 -0.101 0.000 0.939 286 D HN 0.657 nan 8.370 nan 0.000 0.449 287 T N -2.852 111.378 114.554 -0.539 0.000 2.849 287 T HA -0.040 4.305 4.350 -0.008 0.000 0.270 287 T C 2.168 176.647 174.700 -0.368 0.000 1.066 287 T CA 1.320 62.945 62.100 -0.792 0.000 1.130 287 T CB -1.221 67.261 68.868 -0.643 0.000 0.864 287 T HN 0.330 nan 8.240 nan 0.000 0.481 288 G N 0.632 109.313 108.800 -0.197 0.000 2.708 288 G HA2 0.041 3.996 3.960 -0.008 0.000 0.210 288 G HA3 0.041 3.996 3.960 -0.008 0.000 0.210 288 G C 1.406 176.241 174.900 -0.108 0.000 1.141 288 G CA 0.162 45.157 45.100 -0.175 0.000 0.788 288 G HN 0.488 nan 8.290 nan 0.000 0.531 289 M N 0.064 119.671 119.600 0.011 0.000 2.346 289 M HA -0.057 4.418 4.480 -0.008 0.000 0.263 289 M C 2.548 178.947 176.300 0.164 0.000 1.064 289 M CA 0.663 56.084 55.300 0.202 0.000 1.083 289 M CB -0.140 32.639 32.600 0.298 0.000 1.399 289 M HN 0.191 nan 8.290 nan 0.000 0.435 290 V N 0.712 120.680 119.914 0.090 0.000 2.594 290 V HA -0.231 3.884 4.120 -0.008 0.000 0.253 290 V C 2.332 178.475 176.094 0.082 0.000 1.069 290 V CA 2.499 64.859 62.300 0.101 0.000 1.082 290 V CB -0.727 31.144 31.823 0.081 0.000 0.680 290 V HN 0.693 nan 8.190 nan 0.000 0.469 291 T N -2.117 112.456 114.554 0.031 0.000 3.077 291 T HA -0.101 4.244 4.350 -0.008 0.000 0.269 291 T C 1.676 176.420 174.700 0.074 0.000 1.146 291 T CA 1.503 63.609 62.100 0.010 0.000 1.091 291 T CB -0.579 68.239 68.868 -0.082 0.000 0.892 291 T HN 0.515 nan 8.240 nan 0.000 0.533 292 L N -0.689 120.618 121.223 0.140 0.000 2.376 292 L HA 0.338 4.673 4.340 -0.008 0.000 0.219 292 L C 2.301 179.261 176.870 0.149 0.000 1.133 292 L CA 0.887 55.833 54.840 0.176 0.000 0.816 292 L CB -0.184 42.001 42.059 0.210 0.000 0.933 292 L HN 0.348 nan 8.230 nan 0.000 0.449 293 I N -2.119 118.538 120.570 0.145 0.000 4.607 293 I HA -0.076 4.089 4.170 -0.008 0.000 0.324 293 I C 2.192 178.437 176.117 0.214 0.000 1.279 293 I CA 0.423 61.816 61.300 0.154 0.000 1.286 293 I CB 0.521 38.596 38.000 0.125 0.000 1.265 293 I HN 0.128 nan 8.210 nan 0.000 0.446 294 S N -0.224 115.577 115.700 0.168 0.000 2.496 294 S HA 0.181 4.646 4.470 -0.008 0.000 0.224 294 S C 0.662 175.274 174.600 0.021 0.000 0.996 294 S CA -0.062 58.225 58.200 0.145 0.000 0.927 294 S CB 0.023 63.270 63.200 0.078 0.000 0.774 294 S HN 0.468 nan 8.310 nan 0.000 0.524 295 Q N 0.331 120.118 119.800 -0.020 0.000 2.495 295 Q HA 0.287 4.622 4.340 -0.008 0.000 0.287 295 Q C -0.271 175.631 176.000 -0.163 0.000 1.078 295 Q CA -0.439 55.185 55.803 -0.297 0.000 0.793 295 Q CB 1.476 30.113 28.738 -0.169 0.000 1.459 295 Q HN 0.253 nan 8.270 nan 0.000 0.422 296 D N 0.311 120.515 120.400 -0.326 0.000 2.117 296 D HA -0.098 4.537 4.640 -0.008 0.000 0.198 296 D C 0.274 176.589 176.300 0.025 0.000 0.982 296 D CA 1.266 55.274 54.000 0.012 0.000 0.828 296 D CB 0.159 40.956 40.800 -0.004 0.000 0.967 296 D HN 0.309 nan 8.370 nan 0.000 0.464 297 L N 1.458 122.653 121.223 -0.047 0.000 2.298 297 L HA 0.319 4.654 4.340 -0.008 0.000 0.284 297 L C 0.476 177.325 176.870 -0.035 0.000 1.013 297 L CA -0.913 53.908 54.840 -0.032 0.000 0.824 297 L CB 1.842 43.863 42.059 -0.064 0.000 1.221 297 L HN -0.004 nan 8.230 nan 0.000 0.418 298 S N 0.671 116.376 115.700 0.008 0.000 2.600 298 S HA 0.080 4.545 4.470 -0.008 0.000 0.265 298 S C 1.098 175.624 174.600 -0.123 0.000 1.325 298 S CA -0.152 58.042 58.200 -0.010 0.000 1.002 298 S CB 0.925 64.209 63.200 0.139 0.000 0.921 298 S HN 0.816 nan 8.310 nan 0.000 0.554 299 E N 0.621 120.619 120.200 -0.337 0.000 2.209 299 E HA -0.187 4.158 4.350 -0.008 0.000 0.196 299 E C 1.085 177.441 176.600 -0.408 0.000 0.993 299 E CA 1.280 57.413 56.400 -0.445 0.000 0.819 299 E CB -0.691 28.649 29.700 -0.600 0.000 0.745 299 E HN 0.745 nan 8.360 nan 0.000 0.477 300 F N 1.725 121.684 119.950 0.015 0.000 2.187 300 F HA 0.152 4.673 4.527 -0.010 0.000 0.295 300 F C 2.682 178.504 175.800 0.037 0.000 1.091 300 F CA 0.737 58.762 58.000 0.041 0.000 1.308 300 F CB -0.676 38.337 39.000 0.021 0.000 1.030 300 F HN 0.110 nan 8.300 nan 0.000 0.487 301 A N 0.521 123.419 122.820 0.129 0.000 1.930 301 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 301 A C 2.224 179.786 177.584 -0.036 0.000 1.175 301 A CA 1.240 53.297 52.037 0.032 0.000 0.627 301 A CB -1.087 17.925 19.000 0.019 0.000 0.815 301 A HN 0.401 nan 8.150 nan 0.000 0.443 302 L N -1.701 119.502 121.223 -0.033 0.000 2.056 302 L HA -0.188 4.147 4.340 -0.008 0.000 0.207 302 L C 2.656 179.518 176.870 -0.014 0.000 1.078 302 L CA 1.648 56.458 54.840 -0.051 0.000 0.749 302 L CB -0.637 41.389 42.059 -0.055 0.000 0.901 302 L HN 0.534 nan 8.230 nan 0.000 0.433 303 H N -0.276 118.752 119.070 -0.069 0.000 2.319 303 H HA -0.163 4.388 4.556 -0.009 0.000 0.299 303 H C 2.109 177.354 175.328 -0.138 0.000 1.092 303 H CA 1.991 58.041 56.048 0.004 0.000 1.302 303 H CB -0.197 29.627 29.762 0.102 0.000 1.373 303 H HN -0.005 nan 8.280 nan 0.000 0.497 304 V N 0.511 120.237 119.914 -0.315 0.000 2.295 304 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 304 V C 2.643 178.209 176.094 -0.881 0.000 1.049 304 V CA 2.122 63.847 62.300 -0.958 0.000 1.024 304 V CB -0.577 30.974 31.823 -0.453 0.000 0.648 304 V HN 0.325 nan 8.190 nan 0.000 0.447 305 R N 1.032 121.273 120.500 -0.432 0.000 2.096 305 R HA -0.206 4.130 4.340 -0.008 0.000 0.240 305 R C 2.129 178.230 176.300 -0.331 0.000 1.139 305 R CA 2.247 58.153 56.100 -0.323 0.000 0.952 305 R CB -0.893 29.283 30.300 -0.206 0.000 0.854 305 R HN 0.456 nan 8.270 nan 0.000 0.436 306 A N 0.304 122.953 122.820 -0.286 0.000 1.855 306 A HA -0.102 4.213 4.320 -0.008 0.000 0.215 306 A C 2.104 179.623 177.584 -0.108 0.000 1.191 306 A CA 1.513 53.429 52.037 -0.202 0.000 0.613 306 A CB -1.017 17.948 19.000 -0.058 0.000 0.829 306 A HN 0.611 nan 8.150 nan 0.000 0.442 307 F N 0.097 119.963 119.950 -0.140 0.000 2.216 307 F HA 0.012 4.536 4.527 -0.006 0.000 0.300 307 F C 1.432 177.158 175.800 -0.123 0.000 1.085 307 F CA 1.017 58.948 58.000 -0.114 0.000 1.326 307 F CB -0.849 37.984 39.000 -0.279 0.000 1.027 307 F HN 0.080 nan 8.300 nan 0.000 0.497 308 L N 0.774 121.746 121.223 -0.418 0.000 2.622 308 L HA 0.195 4.530 4.340 -0.008 0.000 0.233 308 L C 1.787 178.653 176.870 -0.006 0.000 1.156 308 L CA 0.785 55.476 54.840 -0.249 0.000 0.866 308 L CB -1.085 40.738 42.059 -0.393 0.000 0.980 308 L HN 0.619 nan 8.230 nan 0.000 0.448 309 G N 0.364 109.179 108.800 0.025 0.000 2.137 309 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.237 309 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.237 309 G C 0.035 174.887 174.900 -0.079 0.000 1.002 309 G CA -0.125 45.005 45.100 0.050 0.000 0.702 309 G HN 0.245 nan 8.290 nan 0.000 0.515 310 L N 0.846 121.979 121.223 -0.149 0.000 2.375 310 L HA 0.607 4.942 4.340 -0.008 0.000 0.268 310 L C -1.680 175.080 176.870 -0.183 0.000 1.058 310 L CA -2.571 52.183 54.840 -0.145 0.000 0.803 310 L CB 1.406 43.377 42.059 -0.146 0.000 1.212 310 L HN -0.081 nan 8.230 nan 0.000 0.451 311 P HA 0.107 nan 4.420 nan 0.000 0.279 311 P C 0.371 177.569 177.300 -0.169 0.000 1.239 311 P CA -0.370 62.639 63.100 -0.152 0.000 0.789 311 P CB 1.759 33.394 31.700 -0.109 0.000 0.933 312 V N 2.048 121.840 119.914 -0.203 0.000 2.379 312 V HA 0.048 4.163 4.120 -0.008 0.000 0.243 312 V C 2.176 178.088 176.094 -0.303 0.000 1.035 312 V CA 2.342 64.491 62.300 -0.253 0.000 1.035 312 V CB -1.607 30.039 31.823 -0.295 0.000 0.673 312 V HN 0.946 nan 8.190 nan 0.000 0.457 313 G N -0.089 108.479 108.800 -0.387 0.000 3.444 313 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.222 313 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.222 313 G C 0.602 175.268 174.900 -0.390 0.000 1.358 313 G CA 0.132 45.046 45.100 -0.310 0.000 0.880 313 G HN 1.644 nan 8.290 nan 0.000 0.555 314 G N -1.087 107.500 108.800 -0.356 0.000 2.519 314 G HA2 0.622 4.577 3.960 -0.008 0.000 0.292 314 G HA3 0.622 4.577 3.960 -0.008 0.000 0.292 314 G C -1.602 173.189 174.900 -0.181 0.000 1.507 314 G CA -0.246 44.710 45.100 -0.239 0.000 0.806 314 G HN 0.968 nan 8.290 nan 0.000 0.523 315 I N 1.293 121.790 120.570 -0.121 0.000 2.447 315 I HA 0.450 4.615 4.170 -0.008 0.000 0.287 315 I C -0.268 175.776 176.117 -0.122 0.000 1.023 315 I CA -0.978 60.253 61.300 -0.115 0.000 1.083 315 I CB 2.038 39.986 38.000 -0.086 0.000 1.245 315 I HN 0.144 nan 8.210 nan 0.000 0.434 316 R N 4.952 125.342 120.500 -0.182 0.000 2.368 316 R HA 0.420 4.755 4.340 -0.008 0.000 0.302 316 R C -0.486 175.561 176.300 -0.421 0.000 1.002 316 R CA -0.658 55.292 56.100 -0.249 0.000 0.929 316 R CB 1.494 31.654 30.300 -0.234 0.000 1.073 316 R HN 0.546 nan 8.270 nan 0.000 0.464 317 Q N 2.529 122.142 119.800 -0.311 0.000 2.322 317 Q HA 0.214 4.549 4.340 -0.008 0.000 0.265 317 Q C -0.673 175.205 176.000 -0.203 0.000 0.985 317 Q CA -0.432 55.211 55.803 -0.267 0.000 0.849 317 Q CB 1.242 29.920 28.738 -0.101 0.000 1.274 317 Q HN 0.640 nan 8.270 nan 0.000 0.449 318 Y N 1.816 122.130 120.300 0.022 0.000 2.718 318 Y HA 0.319 4.864 4.550 -0.008 0.000 0.322 318 Y C 1.237 177.152 175.900 0.025 0.000 1.122 318 Y CA 0.113 58.226 58.100 0.022 0.000 1.348 318 Y CB 0.365 38.838 38.460 0.022 0.000 1.174 318 Y HN 0.900 nan 8.280 nan 0.000 0.523 319 G N 0.837 109.718 108.800 0.135 0.000 2.757 319 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.638 319 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.638 319 G C -2.981 171.976 174.900 0.095 0.000 1.344 319 G CA -1.617 43.543 45.100 0.100 0.000 0.855 319 G HN 0.048 nan 8.290 nan 0.000 0.537 320 P HA 0.411 nan 4.420 nan 0.000 0.258 320 P C 0.084 177.444 177.300 0.099 0.000 1.172 320 P CA 1.360 64.509 63.100 0.081 0.000 0.762 320 P CB 0.638 32.370 31.700 0.053 0.000 0.764 321 A N 2.655 125.552 122.820 0.127 0.000 2.556 321 A HA 0.892 5.207 4.320 -0.008 0.000 0.294 321 A C -1.327 176.369 177.584 0.186 0.000 1.091 321 A CA -0.347 51.773 52.037 0.139 0.000 0.704 321 A CB 1.927 21.007 19.000 0.133 0.000 1.300 321 A HN 0.543 nan 8.150 nan 0.000 0.406 322 A N 0.137 123.067 122.820 0.182 0.000 2.606 322 A HA 0.887 5.202 4.320 -0.008 0.000 0.293 322 A C -0.373 177.337 177.584 0.209 0.000 1.082 322 A CA 0.192 52.372 52.037 0.239 0.000 0.685 322 A CB 1.165 20.317 19.000 0.253 0.000 1.284 322 A HN 2.356 nan 8.150 nan 0.000 0.408 323 S N 0.056 115.908 115.700 0.254 0.000 2.536 323 S HA 0.891 5.356 4.470 -0.008 0.000 0.298 323 S C -0.497 174.266 174.600 0.272 0.000 1.083 323 S CA -0.015 58.338 58.200 0.255 0.000 0.995 323 S CB 1.826 65.205 63.200 0.298 0.000 1.058 323 S HN 2.354 nan 8.310 nan 0.000 0.488 324 A N 2.348 125.275 122.820 0.179 0.000 2.414 324 A HA 0.648 4.963 4.320 -0.008 0.000 0.286 324 A C -0.020 177.572 177.584 0.013 0.000 1.073 324 A CA -0.610 51.486 52.037 0.099 0.000 0.727 324 A CB 0.840 19.895 19.000 0.092 0.000 1.215 324 A HN 1.968 nan 8.150 nan 0.000 0.430 325 V N 0.915 120.766 119.914 -0.105 0.000 2.963 325 V HA 0.505 4.621 4.120 -0.008 0.000 0.306 325 V C 0.114 176.162 176.094 -0.077 0.000 1.077 325 V CA 0.026 62.254 62.300 -0.120 0.000 1.124 325 V CB 0.411 32.079 31.823 -0.259 0.000 0.987 325 V HN 0.582 nan 8.190 nan 0.000 0.487 326 I N 4.498 125.020 120.570 -0.081 0.000 2.347 326 I HA 0.358 4.523 4.170 -0.008 0.000 0.283 326 I C -0.365 175.731 176.117 -0.035 0.000 1.058 326 I CA -0.086 61.173 61.300 -0.069 0.000 1.202 326 I CB 1.176 39.108 38.000 -0.113 0.000 1.386 326 I HN 0.528 nan 8.210 nan 0.000 0.475 327 L N 9.929 131.140 121.223 -0.020 0.000 2.495 327 L HA 0.549 4.885 4.340 -0.008 0.000 0.248 327 L C -2.152 174.720 176.870 0.004 0.000 1.229 327 L CA -1.369 53.468 54.840 -0.005 0.000 0.942 327 L CB 0.269 42.313 42.059 -0.025 0.000 1.242 327 L HN 0.271 nan 8.230 nan 0.000 0.484 328 P HA 0.244 nan 4.420 nan 0.000 0.279 328 P C -1.445 175.857 177.300 0.004 0.000 1.282 328 P CA -0.506 62.599 63.100 0.009 0.000 0.788 328 P CB 0.903 32.612 31.700 0.015 0.000 1.139 329 Q N 0.635 120.432 119.800 -0.005 0.000 2.350 329 Q HA 0.605 4.940 4.340 -0.008 0.000 0.255 329 Q C -1.278 174.714 176.000 -0.014 0.000 0.951 329 Q CA -0.568 55.231 55.803 -0.006 0.000 0.751 329 Q CB 0.601 29.337 28.738 -0.004 0.000 1.296 329 Q HN 0.562 nan 8.270 nan 0.000 0.453 330 L N -0.504 120.708 121.223 -0.018 0.000 3.119 330 L HA 0.713 5.049 4.340 -0.008 0.000 0.283 330 L C -1.488 175.367 176.870 -0.025 0.000 1.028 330 L CA -0.925 53.900 54.840 -0.024 0.000 0.975 330 L CB 2.036 44.074 42.059 -0.035 0.000 1.543 330 L HN 0.246 nan 8.230 nan 0.000 0.390 331 T N 1.003 115.541 114.554 -0.027 0.000 2.809 331 T HA 0.735 5.080 4.350 -0.008 0.000 0.284 331 T C -0.779 173.902 174.700 -0.031 0.000 0.992 331 T CA -0.381 61.704 62.100 -0.026 0.000 0.957 331 T CB 1.231 70.086 68.868 -0.020 0.000 0.942 331 T HN 0.815 nan 8.240 nan 0.000 0.439 332 S N 2.353 118.035 115.700 -0.031 0.000 2.578 332 S HA 0.339 4.804 4.470 -0.008 0.000 0.272 332 S C -1.075 173.509 174.600 -0.025 0.000 1.145 332 S CA -0.615 57.563 58.200 -0.036 0.000 0.835 332 S CB 1.591 64.757 63.200 -0.058 0.000 1.104 332 S HN 0.667 nan 8.310 nan 0.000 0.458 333 Q N 1.561 121.349 119.800 -0.020 0.000 2.135 333 Q HA 0.373 4.708 4.340 -0.008 0.000 0.222 333 Q C -0.504 175.494 176.000 -0.003 0.000 0.808 333 Q CA -0.158 55.642 55.803 -0.004 0.000 1.049 333 Q CB 0.585 29.326 28.738 0.004 0.000 1.168 333 Q HN 0.439 nan 8.270 nan 0.000 0.483 334 N N 0.302 118.986 118.700 -0.026 0.000 2.639 334 N HA 0.099 4.834 4.740 -0.008 0.000 0.265 334 N C -1.454 174.006 175.510 -0.082 0.000 1.689 334 N CA -0.016 53.014 53.050 -0.032 0.000 0.813 334 N CB 0.963 39.434 38.487 -0.027 0.000 1.353 334 N HN -0.145 nan 8.380 nan 0.000 0.510 335 V N 1.184 121.028 119.914 -0.118 0.000 2.655 335 V HA 0.329 4.444 4.120 -0.008 0.000 0.300 335 V C 1.005 176.853 176.094 -0.411 0.000 1.044 335 V CA 0.135 62.263 62.300 -0.288 0.000 1.095 335 V CB 0.852 32.474 31.823 -0.336 0.000 0.952 335 V HN 0.586 nan 8.190 nan 0.000 0.485 336 T N 1.426 115.662 114.554 -0.530 0.000 2.930 336 T HA 0.788 5.133 4.350 -0.008 0.000 0.290 336 T C -1.054 173.215 174.700 -0.719 0.000 1.052 336 T CA -0.623 61.215 62.100 -0.437 0.000 1.017 336 T CB 1.702 70.471 68.868 -0.164 0.000 1.137 336 T HN 0.194 nan 8.240 nan 0.000 0.511 337 F N 0.814 120.749 119.950 -0.024 0.000 2.553 337 F HA 0.530 5.051 4.527 -0.009 0.000 0.335 337 F C 0.008 175.792 175.800 -0.026 0.000 1.148 337 F CA -0.930 57.050 58.000 -0.032 0.000 0.963 337 F CB 1.685 40.658 39.000 -0.044 0.000 1.217 337 F HN 0.586 nan 8.300 nan 0.000 0.441 338 D N 0.999 121.455 120.400 0.093 0.000 2.385 338 D HA 0.261 4.896 4.640 -0.008 0.000 0.254 338 D C 0.458 176.788 176.300 0.050 0.000 1.053 338 D CA -0.197 53.835 54.000 0.054 0.000 0.992 338 D CB 1.098 41.906 40.800 0.014 0.000 1.145 338 D HN 0.524 nan 8.370 nan 0.000 0.523 339 N N 0.414 119.133 118.700 0.032 0.000 2.741 339 N HA -0.190 4.545 4.740 -0.008 0.000 0.250 339 N C 0.617 176.141 175.510 0.024 0.000 1.115 339 N CA 0.883 53.946 53.050 0.022 0.000 0.724 339 N CB -1.127 37.367 38.487 0.011 0.000 1.090 339 N HN 0.150 nan 8.380 nan 0.000 0.558 340 V N 0.619 120.552 119.914 0.031 0.000 2.594 340 V HA -0.292 3.823 4.120 -0.008 0.000 0.253 340 V C 2.561 178.663 176.094 0.012 0.000 1.069 340 V CA 2.205 64.516 62.300 0.019 0.000 1.082 340 V CB -0.475 31.360 31.823 0.019 0.000 0.680 340 V HN 0.684 nan 8.190 nan 0.000 0.469 341 Q N 0.300 120.110 119.800 0.017 0.000 2.291 341 Q HA -0.209 4.126 4.340 -0.008 0.000 0.206 341 Q C 1.128 177.142 176.000 0.023 0.000 0.976 341 Q CA 1.600 57.413 55.803 0.017 0.000 0.875 341 Q CB -0.619 28.129 28.738 0.016 0.000 0.927 341 Q HN 0.616 nan 8.270 nan 0.000 0.450 342 N N 0.144 118.860 118.700 0.027 0.000 2.268 342 N HA 0.232 4.967 4.740 -0.008 0.000 0.204 342 N C 0.243 175.782 175.510 0.050 0.000 1.124 342 N CA 0.675 53.751 53.050 0.043 0.000 0.838 342 N CB 1.036 39.551 38.487 0.047 0.000 0.994 342 N HN 0.401 nan 8.380 nan 0.000 0.489 343 A N -0.124 122.714 122.820 0.029 0.000 2.469 343 A HA 0.262 4.577 4.320 -0.008 0.000 0.245 343 A C 0.532 178.130 177.584 0.023 0.000 1.221 343 A CA -0.124 51.927 52.037 0.024 0.000 0.946 343 A CB 0.369 19.366 19.000 -0.005 0.000 1.049 343 A HN 0.027 nan 8.150 nan 0.000 0.529 344 V N -4.340 115.588 119.914 0.023 0.000 3.040 344 V HA 1.026 5.141 4.120 -0.008 0.000 0.312 344 V C -0.038 176.068 176.094 0.020 0.000 1.115 344 V CA 0.007 62.317 62.300 0.017 0.000 0.998 344 V CB 1.253 33.078 31.823 0.005 0.000 1.042 344 V HN 1.211 nan 8.190 nan 0.000 0.433 345 G N 0.575 109.385 108.800 0.016 0.000 2.360 345 G HA2 0.671 4.626 3.960 -0.008 0.000 0.276 345 G HA3 0.671 4.626 3.960 -0.008 0.000 0.276 345 G C -0.374 174.531 174.900 0.009 0.000 1.256 345 G CA -0.134 44.974 45.100 0.013 0.000 0.890 345 G HN 1.933 nan 8.290 nan 0.000 0.486 346 A N -0.060 122.763 122.820 0.005 0.000 2.511 346 A HA 0.488 4.803 4.320 -0.008 0.000 0.242 346 A C 0.811 178.399 177.584 0.006 0.000 1.069 346 A CA 1.228 53.266 52.037 0.002 0.000 0.763 346 A CB -0.323 18.676 19.000 -0.002 0.000 1.001 346 A HN 1.358 nan 8.150 nan 0.000 0.498 347 D N -1.488 118.915 120.400 0.005 0.000 2.882 347 D HA -0.181 4.454 4.640 -0.008 0.000 0.229 347 D C -0.475 175.841 176.300 0.027 0.000 1.167 347 D CA 1.678 55.686 54.000 0.014 0.000 0.759 347 D CB -1.234 39.575 40.800 0.014 0.000 1.088 347 D HN 0.485 nan 8.370 nan 0.000 0.425 348 L N 0.280 121.518 121.223 0.025 0.000 2.476 348 L HA 0.367 4.702 4.340 -0.008 0.000 0.269 348 L C -1.034 175.852 176.870 0.026 0.000 0.965 348 L CA -0.170 54.689 54.840 0.033 0.000 0.845 348 L CB 1.891 43.971 42.059 0.034 0.000 1.259 348 L HN -0.043 nan 8.230 nan 0.000 0.403 349 Q N 4.846 124.664 119.800 0.030 0.000 2.495 349 Q HA 0.793 5.128 4.340 -0.008 0.000 0.287 349 Q C -1.233 174.772 176.000 0.008 0.000 1.078 349 Q CA -0.865 54.949 55.803 0.018 0.000 0.793 349 Q CB 3.269 32.024 28.738 0.028 0.000 1.459 349 Q HN 0.728 nan 8.270 nan 0.000 0.422 350 I N -2.704 117.854 120.570 -0.020 0.000 2.969 350 I HA 0.716 4.881 4.170 -0.008 0.000 0.307 350 I C -1.234 174.833 176.117 -0.085 0.000 1.149 350 I CA -1.185 60.081 61.300 -0.058 0.000 1.008 350 I CB 2.214 40.155 38.000 -0.098 0.000 1.232 350 I HN 0.335 nan 8.210 nan 0.000 0.435 351 R N 4.255 124.673 120.500 -0.137 0.000 2.670 351 R HA 0.712 5.047 4.340 -0.008 0.000 0.289 351 R C -1.541 174.495 176.300 -0.439 0.000 0.965 351 R CA -0.843 55.160 56.100 -0.161 0.000 0.899 351 R CB 2.257 32.572 30.300 0.025 0.000 1.173 351 R HN 0.700 nan 8.270 nan 0.000 0.456 352 L N 3.585 124.556 121.223 -0.420 0.000 2.372 352 L HA 0.380 4.715 4.340 -0.008 0.000 0.273 352 L C 0.444 177.131 176.870 -0.305 0.000 0.989 352 L CA -0.528 53.945 54.840 -0.611 0.000 0.841 352 L CB 1.167 42.813 42.059 -0.689 0.000 1.225 352 L HN 0.495 nan 8.230 nan 0.000 0.414 353 F N 1.309 121.161 119.950 -0.164 0.000 2.451 353 F HA 0.074 4.597 4.527 -0.007 0.000 0.299 353 F C 1.949 177.646 175.800 -0.171 0.000 1.101 353 F CA 0.526 58.443 58.000 -0.138 0.000 1.436 353 F CB -0.630 38.309 39.000 -0.101 0.000 1.074 353 F HN 0.774 nan 8.300 nan 0.000 0.553 354 G N 0.164 108.993 108.800 0.049 0.000 2.143 354 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.249 354 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.249 354 G C 0.361 175.313 174.900 0.087 0.000 0.981 354 G CA -0.201 44.916 45.100 0.028 0.000 0.665 354 G HN 0.366 nan 8.290 nan 0.000 0.528 355 K N 0.754 121.244 120.400 0.150 0.000 2.451 355 K HA 0.237 4.552 4.320 -0.008 0.000 0.280 355 K C -0.667 176.047 176.600 0.191 0.000 1.020 355 K CA -0.663 55.738 56.287 0.189 0.000 1.008 355 K CB 1.268 33.878 32.500 0.183 0.000 0.917 355 K HN 0.117 nan 8.250 nan 0.000 0.478 356 P HA -0.179 nan 4.420 nan 0.000 0.219 356 P C -0.423 176.934 177.300 0.096 0.000 1.150 356 P CA 1.407 64.607 63.100 0.168 0.000 0.814 356 P CB 0.262 32.081 31.700 0.198 0.000 0.787 357 E N -1.681 118.556 120.200 0.063 0.000 2.447 357 E HA 0.665 5.010 4.350 -0.008 0.000 0.279 357 E C -1.361 175.236 176.600 -0.005 0.000 1.053 357 E CA -1.134 55.277 56.400 0.018 0.000 0.840 357 E CB 1.327 31.028 29.700 0.002 0.000 1.409 357 E HN -0.041 nan 8.360 nan 0.000 0.461 358 I N 0.218 120.778 120.570 -0.016 0.000 2.827 358 I HA 0.441 4.606 4.170 -0.008 0.000 0.298 358 I C -2.107 173.994 176.117 -0.027 0.000 1.235 358 I CA -0.479 60.808 61.300 -0.021 0.000 1.021 358 I CB 2.411 40.407 38.000 -0.006 0.000 1.259 358 I HN 0.725 nan 8.210 nan 0.000 0.427 359 D N 4.991 125.375 120.400 -0.028 0.000 2.752 359 D HA 0.593 5.228 4.640 -0.008 0.000 0.242 359 D C -0.328 175.961 176.300 -0.019 0.000 1.295 359 D CA 0.926 54.911 54.000 -0.024 0.000 0.846 359 D CB 0.745 41.529 40.800 -0.027 0.000 1.454 359 D HN 1.099 nan 8.370 nan 0.000 0.535 360 G N 0.468 109.259 108.800 -0.014 0.000 2.297 360 G HA2 0.076 4.031 3.960 -0.008 0.000 0.209 360 G HA3 0.076 4.031 3.960 -0.008 0.000 0.209 360 G C -0.949 173.949 174.900 -0.004 0.000 1.267 360 G CA -0.374 44.721 45.100 -0.008 0.000 1.127 360 G HN 0.370 nan 8.290 nan 0.000 0.498 361 S N 0.089 115.789 115.700 0.001 0.000 2.474 361 S HA 0.689 5.154 4.470 -0.008 0.000 0.276 361 S C 0.186 174.793 174.600 0.011 0.000 1.227 361 S CA 0.033 58.237 58.200 0.007 0.000 1.050 361 S CB 0.530 63.736 63.200 0.010 0.000 0.939 361 S HN 0.744 nan 8.310 nan 0.000 0.490 362 R N 2.566 123.077 120.500 0.019 0.000 2.651 362 R HA 0.359 4.694 4.340 -0.008 0.000 0.278 362 R C -0.939 175.397 176.300 0.060 0.000 1.010 362 R CA -0.745 55.375 56.100 0.034 0.000 0.896 362 R CB 1.169 31.486 30.300 0.027 0.000 1.211 362 R HN 0.573 nan 8.270 nan 0.000 0.456 363 R N 4.798 125.353 120.500 0.092 0.000 2.248 363 R HA 0.179 4.514 4.340 -0.008 0.000 0.337 363 R C 0.080 176.511 176.300 0.218 0.000 1.085 363 R CA 0.064 56.249 56.100 0.141 0.000 0.934 363 R CB 0.358 30.771 30.300 0.187 0.000 1.034 363 R HN 0.651 nan 8.270 nan 0.000 0.465 364 L N 3.017 124.291 121.223 0.084 0.000 2.616 364 L HA 0.341 4.676 4.340 -0.008 0.000 0.229 364 L C 1.005 177.544 176.870 -0.551 0.000 1.110 364 L CA 0.109 54.955 54.840 0.010 0.000 0.884 364 L CB 0.632 42.789 42.059 0.163 0.000 1.115 364 L HN 0.786 nan 8.230 nan 0.000 0.481 365 G N -0.744 107.570 108.800 -0.811 0.000 2.489 365 G HA2 0.446 4.401 3.960 -0.008 0.000 0.305 365 G HA3 0.446 4.401 3.960 -0.008 0.000 0.305 365 G C -2.131 172.410 174.900 -0.598 0.000 1.311 365 G CA -0.278 44.033 45.100 -1.314 0.000 0.813 365 G HN -0.296 nan 8.290 nan 0.000 0.480 366 V N -0.752 118.938 119.914 -0.373 0.000 2.969 366 V HA 0.816 4.931 4.120 -0.008 0.000 0.304 366 V C -0.553 175.517 176.094 -0.040 0.000 1.192 366 V CA 0.074 62.342 62.300 -0.053 0.000 0.962 366 V CB 1.715 33.651 31.823 0.189 0.000 1.045 366 V HN 2.076 nan 8.190 nan 0.000 0.428 367 A N 6.406 129.231 122.820 0.009 0.000 2.312 367 A HA 0.940 5.255 4.320 -0.008 0.000 0.326 367 A C -1.171 176.459 177.584 0.077 0.000 1.172 367 A CA -0.571 51.480 52.037 0.024 0.000 0.821 367 A CB 0.968 19.982 19.000 0.023 0.000 1.166 367 A HN 0.905 nan 8.150 nan 0.000 0.493 368 L N 1.384 122.653 121.223 0.076 0.000 2.385 368 L HA 0.786 5.121 4.340 -0.008 0.000 0.273 368 L C 0.106 177.028 176.870 0.087 0.000 0.990 368 L CA -0.356 54.544 54.840 0.100 0.000 0.821 368 L CB 2.040 44.162 42.059 0.105 0.000 1.279 368 L HN 0.844 nan 8.230 nan 0.000 0.412 369 A N 1.302 124.182 122.820 0.100 0.000 2.556 369 A HA 0.938 5.253 4.320 -0.008 0.000 0.294 369 A C -0.606 177.032 177.584 0.089 0.000 1.091 369 A CA -0.509 51.578 52.037 0.083 0.000 0.704 369 A CB 2.143 21.189 19.000 0.077 0.000 1.300 369 A HN 0.628 nan 8.150 nan 0.000 0.406 370 T N -1.488 113.109 114.554 0.070 0.000 2.893 370 T HA 0.929 5.274 4.350 -0.008 0.000 0.291 370 T C -0.326 174.404 174.700 0.049 0.000 1.028 370 T CA 0.042 62.184 62.100 0.070 0.000 0.995 370 T CB 1.646 70.559 68.868 0.075 0.000 1.051 370 T HN 2.360 nan 8.240 nan 0.000 0.470 371 A N 1.373 124.221 122.820 0.046 0.000 2.557 371 A HA 0.744 5.059 4.320 -0.008 0.000 0.292 371 A C 0.344 177.943 177.584 0.026 0.000 1.139 371 A CA -0.621 51.433 52.037 0.028 0.000 0.665 371 A CB 0.703 19.714 19.000 0.018 0.000 1.285 371 A HN 0.718 nan 8.150 nan 0.000 0.433 372 E N 0.145 120.353 120.200 0.013 0.000 2.274 372 E HA 0.062 4.407 4.350 -0.008 0.000 0.194 372 E C 0.640 177.245 176.600 0.008 0.000 0.996 372 E CA 1.467 57.874 56.400 0.011 0.000 0.840 372 E CB 0.072 29.775 29.700 0.004 0.000 0.772 372 E HN 0.741 nan 8.360 nan 0.000 0.491 373 S N -2.393 113.308 115.700 0.002 0.000 2.564 373 S HA 0.288 4.753 4.470 -0.008 0.000 0.274 373 S C 0.819 175.411 174.600 -0.014 0.000 1.124 373 S CA -0.715 57.479 58.200 -0.009 0.000 0.869 373 S CB 1.681 64.866 63.200 -0.025 0.000 1.105 373 S HN -0.177 nan 8.310 nan 0.000 0.472 374 V N 2.096 121.994 119.914 -0.027 0.000 2.392 374 V HA -0.146 3.969 4.120 -0.008 0.000 0.249 374 V C 2.413 178.437 176.094 -0.116 0.000 1.059 374 V CA 2.121 64.395 62.300 -0.044 0.000 1.051 374 V CB -0.752 31.029 31.823 -0.070 0.000 0.658 374 V HN 0.781 nan 8.190 nan 0.000 0.455 375 V N 0.074 119.904 119.914 -0.139 0.000 2.295 375 V HA -0.262 3.853 4.120 -0.008 0.000 0.246 375 V C 2.257 178.301 176.094 -0.083 0.000 1.049 375 V CA 2.351 64.561 62.300 -0.148 0.000 1.024 375 V CB -0.599 31.150 31.823 -0.123 0.000 0.648 375 V HN 0.565 nan 8.190 nan 0.000 0.447 376 D N 0.067 120.437 120.400 -0.050 0.000 2.144 376 D HA -0.090 4.545 4.640 -0.008 0.000 0.200 376 D C 2.176 178.472 176.300 -0.006 0.000 0.978 376 D CA 1.474 55.458 54.000 -0.027 0.000 0.833 376 D CB -0.332 40.456 40.800 -0.020 0.000 0.961 376 D HN 0.437 nan 8.370 nan 0.000 0.470 377 A N 0.589 123.413 122.820 0.007 0.000 1.902 377 A HA -0.146 4.169 4.320 -0.008 0.000 0.217 377 A C 2.328 179.949 177.584 0.062 0.000 1.181 377 A CA 0.956 53.020 52.037 0.045 0.000 0.623 377 A CB -0.726 18.318 19.000 0.073 0.000 0.818 377 A HN 0.211 nan 8.150 nan 0.000 0.443 378 I N -0.352 120.241 120.570 0.037 0.000 2.208 378 I HA -0.267 3.898 4.170 -0.008 0.000 0.245 378 I C 2.540 178.687 176.117 0.050 0.000 1.097 378 I CA 1.855 63.187 61.300 0.053 0.000 1.363 378 I CB -0.344 37.629 38.000 -0.045 0.000 1.051 378 I HN 0.485 nan 8.210 nan 0.000 0.413 379 E N 1.353 121.565 120.200 0.019 0.000 2.077 379 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 379 E C 2.303 178.944 176.600 0.068 0.000 0.989 379 E CA 1.395 57.815 56.400 0.034 0.000 0.800 379 E CB -0.136 29.565 29.700 0.002 0.000 0.746 379 E HN 0.139 nan 8.360 nan 0.000 0.452 380 R N 0.153 120.683 120.500 0.049 0.000 2.073 380 R HA -0.019 4.316 4.340 -0.008 0.000 0.234 380 R C 2.267 178.626 176.300 0.099 0.000 1.134 380 R CA 1.432 57.568 56.100 0.059 0.000 0.952 380 R CB -0.984 29.340 30.300 0.039 0.000 0.850 380 R HN 0.364 nan 8.270 nan 0.000 0.433 381 A N 1.166 124.044 122.820 0.096 0.000 1.873 381 A HA -0.164 4.151 4.320 -0.008 0.000 0.215 381 A C 2.152 179.794 177.584 0.097 0.000 1.186 381 A CA 1.477 53.575 52.037 0.102 0.000 0.616 381 A CB -0.298 18.777 19.000 0.125 0.000 0.823 381 A HN 0.241 nan 8.150 nan 0.000 0.442 382 K N -1.288 119.173 120.400 0.102 0.000 2.026 382 K HA -0.187 4.128 4.320 -0.008 0.000 0.208 382 K C 2.208 178.854 176.600 0.078 0.000 1.048 382 K CA 1.426 57.763 56.287 0.084 0.000 0.929 382 K CB -0.401 32.148 32.500 0.082 0.000 0.713 382 K HN 0.687 nan 8.250 nan 0.000 0.439 383 H N 0.633 119.715 119.070 0.019 0.000 2.319 383 H HA -0.120 4.431 4.556 -0.008 0.000 0.299 383 H C 1.842 177.177 175.328 0.011 0.000 1.092 383 H CA 1.955 58.011 56.048 0.013 0.000 1.302 383 H CB 0.045 29.813 29.762 0.010 0.000 1.373 383 H HN 0.225 nan 8.280 nan 0.000 0.497 384 A N 1.225 124.121 122.820 0.127 0.000 1.877 384 A HA -0.105 4.210 4.320 -0.008 0.000 0.216 384 A C 2.764 180.337 177.584 -0.019 0.000 1.186 384 A CA 2.067 54.139 52.037 0.058 0.000 0.620 384 A CB -1.185 17.860 19.000 0.075 0.000 0.822 384 A HN 0.583 nan 8.150 nan 0.000 0.443 385 A N -0.635 122.178 122.820 -0.012 0.000 1.940 385 A HA 0.082 4.397 4.320 -0.008 0.000 0.219 385 A C 2.328 179.881 177.584 -0.052 0.000 1.176 385 A CA 1.942 53.960 52.037 -0.031 0.000 0.631 385 A CB -1.258 17.730 19.000 -0.019 0.000 0.814 385 A HN 0.798 nan 8.150 nan 0.000 0.446 386 G N -1.747 107.002 108.800 -0.084 0.000 2.534 386 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.217 386 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.217 386 G C 1.448 176.262 174.900 -0.143 0.000 1.128 386 G CA 0.579 45.611 45.100 -0.113 0.000 0.784 386 G HN 0.470 nan 8.290 nan 0.000 0.542 387 Q N 0.049 119.749 119.800 -0.168 0.000 2.311 387 Q HA 0.079 4.414 4.340 -0.008 0.000 0.203 387 Q C 0.976 176.946 176.000 -0.051 0.000 0.954 387 Q CA 0.109 55.833 55.803 -0.133 0.000 0.885 387 Q CB 0.056 28.719 28.738 -0.124 0.000 0.963 387 Q HN 0.308 nan 8.270 nan 0.000 0.471 388 V N 3.022 122.919 119.914 -0.029 0.000 2.485 388 V HA -0.032 4.083 4.120 -0.008 0.000 0.287 388 V C 0.423 176.538 176.094 0.034 0.000 1.022 388 V CA 0.410 62.724 62.300 0.023 0.000 1.067 388 V CB 0.234 32.079 31.823 0.036 0.000 0.967 388 V HN 0.063 nan 8.190 nan 0.000 0.479 389 K N 4.450 124.874 120.400 0.040 0.000 2.264 389 K HA 0.450 4.765 4.320 -0.008 0.000 0.277 389 K C -0.839 175.762 176.600 0.002 0.000 1.067 389 K CA -0.486 55.807 56.287 0.011 0.000 0.900 389 K CB 1.493 33.990 32.500 -0.004 0.000 1.124 389 K HN 0.474 nan 8.250 nan 0.000 0.469 390 V N 4.579 124.481 119.914 -0.021 0.000 2.368 390 V HA 0.090 4.205 4.120 -0.008 0.000 0.266 390 V C 0.066 176.066 176.094 -0.157 0.000 1.045 390 V CA -0.539 61.688 62.300 -0.122 0.000 0.899 390 V CB 0.642 32.431 31.823 -0.057 0.000 1.006 390 V HN 0.696 nan 8.190 nan 0.000 0.470 391 Q N 2.693 122.357 119.800 -0.227 0.000 2.235 391 Q HA 0.679 5.014 4.340 -0.008 0.000 0.256 391 Q C 0.397 176.286 176.000 -0.185 0.000 0.951 391 Q CA -0.446 55.258 55.803 -0.166 0.000 0.890 391 Q CB 2.383 31.041 28.738 -0.134 0.000 1.279 391 Q HN 0.840 nan 8.270 nan 0.000 0.444 392 G N 0.000 108.727 108.800 -0.122 0.000 5.446 392 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 392 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 392 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925