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 3nt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEKPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 0.885 116.579 115.700 -0.011 0.000 2.564 2 S HA 0.551 5.023 4.470 0.002 0.000 0.278 2 S C 0.032 174.625 174.600 -0.012 0.000 1.333 2 S CA -0.728 57.463 58.200 -0.015 0.000 1.048 2 S CB 1.698 64.892 63.200 -0.010 0.000 0.900 2 S HN 0.578 nan 8.310 nan 0.000 0.505 3 L N 2.926 124.135 121.223 -0.024 0.000 2.513 3 L HA 0.254 4.595 4.340 0.002 0.000 0.272 3 L C 0.309 177.185 176.870 0.009 0.000 1.187 3 L CA 0.518 55.348 54.840 -0.017 0.000 0.895 3 L CB 0.002 42.025 42.059 -0.060 0.000 1.147 3 L HN 0.706 nan 8.230 nan 0.000 0.483 4 R N 6.363 126.880 120.500 0.028 0.000 2.207 4 R HA 0.524 4.865 4.340 0.002 0.000 0.334 4 R C -0.756 175.579 176.300 0.058 0.000 1.013 4 R CA -0.296 55.826 56.100 0.038 0.000 0.858 4 R CB 0.685 31.007 30.300 0.036 0.000 1.094 4 R HN 0.638 nan 8.270 nan 0.000 0.457 5 I N 1.190 121.796 120.570 0.059 0.000 2.493 5 I HA 0.431 4.602 4.170 0.002 0.000 0.298 5 I C 0.496 176.650 176.117 0.062 0.000 0.998 5 I CA -0.703 60.645 61.300 0.079 0.000 1.137 5 I CB 2.278 40.331 38.000 0.088 0.000 1.310 5 I HN 0.630 nan 8.210 nan 0.000 0.445 6 G N 4.676 113.513 108.800 0.060 0.000 2.470 6 G HA2 0.583 4.544 3.960 0.002 0.000 0.320 6 G HA3 0.583 4.544 3.960 0.002 0.000 0.320 6 G C -1.105 173.819 174.900 0.041 0.000 1.245 6 G CA -0.340 44.787 45.100 0.046 0.000 0.935 6 G HN 0.316 nan 8.290 nan 0.000 0.476 7 V N 3.625 123.566 119.914 0.046 0.000 2.350 7 V HA 0.292 4.413 4.120 0.002 0.000 0.276 7 V C 0.180 176.300 176.094 0.044 0.000 1.028 7 V CA -0.480 61.844 62.300 0.040 0.000 0.860 7 V CB 1.125 32.973 31.823 0.042 0.000 0.990 7 V HN 0.618 nan 8.190 nan 0.000 0.453 8 I N 5.020 125.611 120.570 0.035 0.000 2.276 8 I HA 0.593 4.764 4.170 0.002 0.000 0.290 8 I C 0.866 177.011 176.117 0.046 0.000 1.109 8 I CA 0.085 61.409 61.300 0.040 0.000 1.229 8 I CB 0.634 38.654 38.000 0.034 0.000 1.452 8 I HN 0.887 nan 8.210 nan 0.000 0.497 9 G N 3.189 112.013 108.800 0.040 0.000 2.607 9 G HA2 -0.158 3.803 3.960 0.002 0.000 0.613 9 G HA3 -0.158 3.803 3.960 0.002 0.000 0.613 9 G C 0.104 175.009 174.900 0.007 0.000 1.099 9 G CA -0.407 44.702 45.100 0.016 0.000 1.280 9 G HN 0.656 nan 8.290 nan 0.000 0.573 10 T N 0.470 115.028 114.554 0.008 0.000 4.029 10 T HA 0.535 4.886 4.350 0.002 0.000 0.226 10 T C 1.484 176.176 174.700 -0.015 0.000 0.838 10 T CA 0.720 62.830 62.100 0.017 0.000 0.907 10 T CB 0.460 69.350 68.868 0.037 0.000 1.296 10 T HN 1.499 nan 8.240 nan 0.000 0.711 11 G N 0.572 109.343 108.800 -0.048 0.000 2.525 11 G HA2 0.473 4.434 3.960 0.002 0.000 0.276 11 G HA3 0.473 4.434 3.960 0.002 0.000 0.276 11 G C 1.224 176.097 174.900 -0.044 0.000 1.388 11 G CA -0.430 44.612 45.100 -0.098 0.000 1.050 11 G HN 0.552 nan 8.290 nan 0.000 0.520 12 A N -1.043 121.749 122.820 -0.047 0.000 1.929 12 A HA 0.035 4.356 4.320 0.002 0.000 0.216 12 A C 2.264 179.848 177.584 0.000 0.000 1.176 12 A CA 1.478 53.517 52.037 0.003 0.000 0.628 12 A CB -0.342 18.680 19.000 0.037 0.000 0.816 12 A HN 0.449 nan 8.150 nan 0.000 0.444 13 I N -0.295 120.270 120.570 -0.009 0.000 2.876 13 I HA 0.061 4.232 4.170 0.002 0.000 0.264 13 I C 2.152 178.205 176.117 -0.105 0.000 1.204 13 I CA 0.936 62.192 61.300 -0.073 0.000 1.485 13 I CB -0.214 37.773 38.000 -0.022 0.000 1.103 13 I HN 0.218 nan 8.210 nan 0.000 0.446 14 G N -0.400 108.396 108.800 -0.007 0.000 2.464 14 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 14 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 14 G C 1.746 176.651 174.900 0.010 0.000 1.138 14 G CA 0.239 45.366 45.100 0.044 0.000 0.793 14 G HN 0.280 nan 8.290 nan 0.000 0.539 15 K N 0.060 120.461 120.400 0.001 0.000 2.155 15 K HA 0.018 4.339 4.320 0.002 0.000 0.203 15 K C 2.406 178.968 176.600 -0.063 0.000 1.052 15 K CA 0.804 57.116 56.287 0.041 0.000 0.948 15 K CB 0.075 32.645 32.500 0.116 0.000 0.728 15 K HN 0.067 nan 8.250 nan 0.000 0.448 16 E N 0.253 120.380 120.200 -0.123 0.000 2.028 16 E HA -0.157 4.194 4.350 0.002 0.000 0.191 16 E C 2.021 178.483 176.600 -0.230 0.000 0.988 16 E CA 1.268 57.547 56.400 -0.202 0.000 0.799 16 E CB -0.280 29.244 29.700 -0.294 0.000 0.755 16 E HN 0.383 nan 8.360 nan 0.000 0.447 17 H N 0.491 119.470 119.070 -0.151 0.000 2.387 17 H HA -0.051 4.506 4.556 0.002 0.000 0.299 17 H C 2.360 177.578 175.328 -0.182 0.000 1.099 17 H CA 0.884 56.830 56.048 -0.171 0.000 1.315 17 H CB -0.262 29.401 29.762 -0.165 0.000 1.380 17 H HN 0.165 nan 8.280 nan 0.000 0.513 18 I N 0.662 121.179 120.570 -0.088 0.000 2.226 18 I HA -0.273 3.898 4.170 0.002 0.000 0.245 18 I C 2.405 178.307 176.117 -0.359 0.000 1.100 18 I CA 1.556 62.740 61.300 -0.193 0.000 1.374 18 I CB -0.231 37.648 38.000 -0.201 0.000 1.057 18 I HN 0.238 nan 8.210 nan 0.000 0.413 19 N N 1.423 119.811 118.700 -0.520 0.000 2.188 19 N HA -0.216 4.525 4.740 0.002 0.000 0.184 19 N C 2.066 177.438 175.510 -0.229 0.000 1.018 19 N CA 1.207 53.925 53.050 -0.555 0.000 0.858 19 N CB -0.057 38.129 38.487 -0.502 0.000 0.989 19 N HN 0.274 nan 8.380 nan 0.000 0.426 20 R N 0.349 120.763 120.500 -0.144 0.000 2.073 20 R HA 0.015 4.356 4.340 0.002 0.000 0.229 20 R C 2.075 178.338 176.300 -0.062 0.000 1.120 20 R CA 1.420 57.480 56.100 -0.068 0.000 0.967 20 R CB -0.852 29.438 30.300 -0.018 0.000 0.862 20 R HN 0.266 nan 8.270 nan 0.000 0.436 21 I N 1.637 122.163 120.570 -0.072 0.000 2.361 21 I HA -0.203 3.968 4.170 0.002 0.000 0.251 21 I C 1.702 177.784 176.117 -0.059 0.000 1.133 21 I CA 1.539 62.802 61.300 -0.062 0.000 1.413 21 I CB -0.278 37.685 38.000 -0.061 0.000 1.073 21 I HN 0.308 nan 8.210 nan 0.000 0.424 22 T N 0.164 114.667 114.554 -0.086 0.000 2.852 22 T HA 0.024 4.375 4.350 0.002 0.000 0.256 22 T C 1.418 176.095 174.700 -0.038 0.000 1.038 22 T CA 0.979 63.040 62.100 -0.064 0.000 1.141 22 T CB -0.006 68.804 68.868 -0.097 0.000 0.869 22 T HN 0.275 nan 8.240 nan 0.000 0.439 23 N N 0.044 118.717 118.700 -0.044 0.000 2.171 23 N HA 0.240 4.981 4.740 0.002 0.000 0.212 23 N C 0.995 176.497 175.510 -0.014 0.000 1.184 23 N CA 0.146 53.186 53.050 -0.016 0.000 0.888 23 N CB 1.022 39.510 38.487 0.001 0.000 1.038 23 N HN 0.335 nan 8.380 nan 0.000 0.517 24 K N -0.339 120.048 120.400 -0.022 0.000 2.567 24 K HA 0.316 4.637 4.320 0.002 0.000 0.199 24 K C 0.621 177.211 176.600 -0.016 0.000 1.412 24 K CA 0.120 56.398 56.287 -0.014 0.000 1.020 24 K CB 1.149 33.643 32.500 -0.010 0.000 1.487 24 K HN -0.104 nan 8.250 nan 0.000 0.531 25 L N 0.539 121.748 121.223 -0.024 0.000 2.642 25 L HA 0.311 4.652 4.340 0.002 0.000 0.229 25 L C 0.309 177.163 176.870 -0.027 0.000 1.179 25 L CA -0.628 54.195 54.840 -0.027 0.000 0.834 25 L CB 1.081 43.118 42.059 -0.036 0.000 1.515 25 L HN -0.040 nan 8.230 nan 0.000 0.512 26 S N -1.008 114.674 115.700 -0.031 0.000 2.557 26 S HA 0.608 5.079 4.470 0.002 0.000 0.291 26 S C 0.011 174.590 174.600 -0.034 0.000 1.116 26 S CA 0.131 58.313 58.200 -0.029 0.000 0.992 26 S CB 1.299 64.483 63.200 -0.027 0.000 1.028 26 S HN 0.997 nan 8.310 nan 0.000 0.484 27 G N 2.118 110.901 108.800 -0.029 0.000 2.204 27 G HA2 0.318 4.279 3.960 0.002 0.000 0.244 27 G HA3 0.318 4.279 3.960 0.002 0.000 0.244 27 G C 0.034 174.913 174.900 -0.034 0.000 1.062 27 G CA -0.092 44.988 45.100 -0.032 0.000 0.798 27 G HN 1.641 nan 8.290 nan 0.000 0.496 28 A N -0.623 122.182 122.820 -0.025 0.000 2.599 28 A HA 0.875 5.196 4.320 0.002 0.000 0.294 28 A C -0.621 176.957 177.584 -0.010 0.000 1.055 28 A CA 0.117 52.144 52.037 -0.018 0.000 0.683 28 A CB 1.153 20.141 19.000 -0.021 0.000 1.278 28 A HN 1.524 nan 8.150 nan 0.000 0.412 29 E N 1.299 121.500 120.200 0.001 0.000 2.356 29 E HA 0.635 4.986 4.350 0.002 0.000 0.275 29 E C -1.255 175.355 176.600 0.016 0.000 0.904 29 E CA -0.974 55.428 56.400 0.005 0.000 0.757 29 E CB 1.495 31.201 29.700 0.009 0.000 1.232 29 E HN 0.375 nan 8.360 nan 0.000 0.442 30 I N 3.164 123.743 120.570 0.014 0.000 2.337 30 I HA 0.050 4.221 4.170 0.002 0.000 0.291 30 I C 1.036 177.180 176.117 0.044 0.000 1.046 30 I CA -0.522 60.795 61.300 0.027 0.000 1.324 30 I CB 0.814 38.824 38.000 0.017 0.000 1.409 30 I HN 0.705 nan 8.210 nan 0.000 0.494 31 V N 2.918 122.866 119.914 0.058 0.000 3.556 31 V HA 0.683 4.804 4.120 0.002 0.000 0.287 31 V C 0.505 176.666 176.094 0.110 0.000 1.422 31 V CA 0.106 62.450 62.300 0.072 0.000 1.038 31 V CB 0.488 32.351 31.823 0.066 0.000 0.850 31 V HN 0.724 nan 8.190 nan 0.000 0.437 32 A N 0.877 123.768 122.820 0.119 0.000 2.465 32 A HA 0.795 5.116 4.320 0.002 0.000 0.292 32 A C -0.897 176.779 177.584 0.154 0.000 1.041 32 A CA -0.002 52.151 52.037 0.193 0.000 0.718 32 A CB 1.883 21.007 19.000 0.207 0.000 1.266 32 A HN 1.359 nan 8.150 nan 0.000 0.403 33 V N -0.525 119.499 119.914 0.182 0.000 2.656 33 V HA 0.952 5.073 4.120 0.002 0.000 0.307 33 V C -0.332 175.866 176.094 0.174 0.000 1.051 33 V CA -0.318 62.064 62.300 0.137 0.000 0.893 33 V CB 1.436 33.318 31.823 0.097 0.000 0.999 33 V HN 1.186 nan 8.190 nan 0.000 0.426 34 T N 2.132 116.766 114.554 0.133 0.000 2.881 34 T HA 0.626 4.977 4.350 0.002 0.000 0.290 34 T C -1.503 173.246 174.700 0.081 0.000 1.000 34 T CA -0.099 62.080 62.100 0.132 0.000 0.978 34 T CB 1.490 70.442 68.868 0.140 0.000 0.997 34 T HN 1.111 nan 8.240 nan 0.000 0.443 35 D N 2.399 122.840 120.400 0.069 0.000 2.601 35 D HA 0.403 5.045 4.640 0.002 0.000 0.230 35 D C 0.932 177.260 176.300 0.046 0.000 1.106 35 D CA -0.585 53.441 54.000 0.044 0.000 0.873 35 D CB 2.260 43.077 40.800 0.029 0.000 1.515 35 D HN 0.276 nan 8.370 nan 0.000 0.468 36 V N 2.185 122.125 119.914 0.043 0.000 2.594 36 V HA -0.076 4.046 4.120 0.002 0.000 0.253 36 V C 0.496 176.617 176.094 0.045 0.000 1.069 36 V CA 1.321 63.653 62.300 0.053 0.000 1.082 36 V CB -0.492 31.374 31.823 0.072 0.000 0.680 36 V HN 0.542 nan 8.190 nan 0.000 0.469 37 N N 0.575 119.295 118.700 0.034 0.000 2.645 37 N HA 0.100 4.841 4.740 0.002 0.000 0.233 37 N C 0.764 176.289 175.510 0.025 0.000 1.058 37 N CA 0.118 53.185 53.050 0.029 0.000 0.942 37 N CB 1.030 39.531 38.487 0.023 0.000 1.210 37 N HN 0.446 nan 8.380 nan 0.000 0.512 38 Q N 1.433 121.249 119.800 0.026 0.000 2.439 38 Q HA -0.080 4.261 4.340 0.002 0.000 0.211 38 Q C 1.079 177.088 176.000 0.014 0.000 0.978 38 Q CA 1.217 57.033 55.803 0.022 0.000 0.897 38 Q CB 0.248 28.998 28.738 0.020 0.000 0.956 38 Q HN 0.696 nan 8.270 nan 0.000 0.483 39 E N -1.427 118.780 120.200 0.012 0.000 2.340 39 E HA -0.013 4.338 4.350 0.002 0.000 0.194 39 E C 1.455 178.059 176.600 0.007 0.000 0.996 39 E CA 0.570 56.975 56.400 0.007 0.000 0.869 39 E CB 0.123 29.827 29.700 0.006 0.000 0.835 39 E HN 0.445 nan 8.360 nan 0.000 0.493 40 A N 1.250 124.076 122.820 0.010 0.000 1.872 40 A HA 0.042 4.363 4.320 0.002 0.000 0.214 40 A C 2.361 179.953 177.584 0.013 0.000 1.187 40 A CA 1.357 53.399 52.037 0.008 0.000 0.614 40 A CB -0.572 18.431 19.000 0.005 0.000 0.826 40 A HN 0.328 nan 8.150 nan 0.000 0.442 41 A N -0.976 121.856 122.820 0.020 0.000 1.933 41 A HA -0.189 4.133 4.320 0.002 0.000 0.218 41 A C 2.110 179.711 177.584 0.029 0.000 1.175 41 A CA 2.062 54.118 52.037 0.032 0.000 0.628 41 A CB -0.478 18.546 19.000 0.040 0.000 0.814 41 A HN 0.488 nan 8.150 nan 0.000 0.444 42 Q N 0.115 119.925 119.800 0.016 0.000 2.364 42 Q HA -0.071 4.270 4.340 0.002 0.000 0.207 42 Q C 1.734 177.736 176.000 0.004 0.000 0.970 42 Q CA 1.737 57.545 55.803 0.008 0.000 0.888 42 Q CB -0.248 28.489 28.738 -0.001 0.000 0.951 42 Q HN 0.714 nan 8.270 nan 0.000 0.469 43 K N -1.366 119.035 120.400 0.001 0.000 2.137 43 K HA 0.042 4.363 4.320 0.002 0.000 0.202 43 K C 1.811 178.401 176.600 -0.017 0.000 1.052 43 K CA 0.978 57.257 56.287 -0.013 0.000 0.961 43 K CB 0.165 32.654 32.500 -0.018 0.000 0.741 43 K HN 0.018 nan 8.250 nan 0.000 0.452 44 V N 1.537 121.459 119.914 0.014 0.000 2.720 44 V HA -0.182 3.939 4.120 0.002 0.000 0.256 44 V C 2.123 178.273 176.094 0.093 0.000 1.082 44 V CA 1.328 63.663 62.300 0.058 0.000 1.101 44 V CB -0.258 31.631 31.823 0.110 0.000 0.693 44 V HN 0.069 nan 8.190 nan 0.000 0.479 45 V N -0.338 119.612 119.914 0.060 0.000 2.535 45 V HA -0.135 3.986 4.120 0.002 0.000 0.246 45 V C 2.248 178.365 176.094 0.039 0.000 1.045 45 V CA 1.530 63.869 62.300 0.065 0.000 1.058 45 V CB -0.482 31.367 31.823 0.043 0.000 0.689 45 V HN 0.591 nan 8.190 nan 0.000 0.461 46 E N -0.099 120.102 120.200 0.003 0.000 2.216 46 E HA -0.210 4.141 4.350 0.002 0.000 0.192 46 E C 2.081 178.649 176.600 -0.052 0.000 0.988 46 E CA 0.752 57.142 56.400 -0.017 0.000 0.834 46 E CB -0.022 29.663 29.700 -0.024 0.000 0.772 46 E HN 0.531 nan 8.360 nan 0.000 0.479 47 Q N 0.756 120.493 119.800 -0.105 0.000 1.927 47 Q HA -0.192 4.149 4.340 0.002 0.000 0.210 47 Q C 0.695 176.530 176.000 -0.275 0.000 1.001 47 Q CA 1.709 57.352 55.803 -0.267 0.000 0.862 47 Q CB -0.438 28.026 28.738 -0.457 0.000 0.934 47 Q HN 0.335 nan 8.270 nan 0.000 0.420 48 Y N 1.378 121.677 120.300 -0.001 0.000 2.706 48 Y HA 0.178 4.730 4.550 0.002 0.000 0.362 48 Y C -0.103 175.798 175.900 0.002 0.000 1.107 48 Y CA 0.162 58.262 58.100 0.000 0.000 1.477 48 Y CB -0.916 37.545 38.460 0.002 0.000 1.326 48 Y HN 0.297 nan 8.280 nan 0.000 0.499 49 Q N 0.144 119.990 119.800 0.077 0.000 2.372 49 Q HA -0.246 4.096 4.340 0.002 0.000 0.333 49 Q C -0.250 175.792 176.000 0.069 0.000 1.285 49 Q CA 0.287 56.123 55.803 0.054 0.000 0.983 49 Q CB -1.458 27.303 28.738 0.039 0.000 1.229 49 Q HN 0.621 nan 8.270 nan 0.000 0.442 50 L N 0.110 121.386 121.223 0.088 0.000 2.476 50 L HA 0.111 4.452 4.340 0.002 0.000 0.264 50 L C 1.269 178.169 176.870 0.049 0.000 1.224 50 L CA -0.102 54.784 54.840 0.076 0.000 0.821 50 L CB 0.249 42.362 42.059 0.090 0.000 1.101 50 L HN 0.196 nan 8.230 nan 0.000 0.488 51 N N 0.805 119.531 118.700 0.043 0.000 2.699 51 N HA 0.347 5.088 4.740 0.002 0.000 0.317 51 N C -0.591 174.941 175.510 0.037 0.000 1.661 51 N CA -0.059 53.011 53.050 0.033 0.000 0.979 51 N CB 0.657 39.160 38.487 0.028 0.000 1.329 51 N HN 0.664 nan 8.380 nan 0.000 0.497 52 A N -0.677 122.169 122.820 0.042 0.000 2.452 52 A HA 0.825 5.146 4.320 0.002 0.000 0.285 52 A C -0.123 177.484 177.584 0.038 0.000 1.209 52 A CA -0.273 51.797 52.037 0.055 0.000 0.940 52 A CB 0.730 19.772 19.000 0.071 0.000 1.440 52 A HN 0.163 nan 8.150 nan 0.000 0.480 53 T N 0.023 114.612 114.554 0.057 0.000 2.886 53 T HA 0.516 4.867 4.350 0.002 0.000 0.292 53 T C -1.007 173.650 174.700 -0.072 0.000 1.012 53 T CA -0.271 61.801 62.100 -0.045 0.000 0.982 53 T CB 1.430 70.246 68.868 -0.086 0.000 1.018 53 T HN 0.452 nan 8.240 nan 0.000 0.451 54 V N 3.905 123.709 119.914 -0.183 0.000 2.407 54 V HA 0.442 4.563 4.120 0.002 0.000 0.278 54 V C -1.034 174.893 176.094 -0.278 0.000 1.037 54 V CA -0.541 61.694 62.300 -0.108 0.000 0.900 54 V CB 0.338 32.129 31.823 -0.053 0.000 0.983 54 V HN 0.786 nan 8.190 nan 0.000 0.459 55 Y N 5.522 125.833 120.300 0.019 0.000 2.468 55 Y HA 0.404 4.955 4.550 0.002 0.000 0.342 55 Y C -1.689 174.223 175.900 0.018 0.000 1.021 55 Y CA -2.147 55.964 58.100 0.018 0.000 1.079 55 Y CB 1.849 40.320 38.460 0.019 0.000 1.226 55 Y HN 0.425 nan 8.280 nan 0.000 0.460 56 P HA -0.073 nan 4.420 nan 0.000 0.218 56 P C -0.848 176.513 177.300 0.101 0.000 1.152 56 P CA 1.271 64.429 63.100 0.097 0.000 0.826 56 P CB 0.308 32.052 31.700 0.073 0.000 0.790 57 N N -2.533 116.240 118.700 0.121 0.000 2.571 57 N HA 0.134 4.875 4.740 0.002 0.000 0.273 57 N C 0.005 175.550 175.510 0.058 0.000 1.340 57 N CA -0.748 52.350 53.050 0.080 0.000 0.789 57 N CB 0.076 38.598 38.487 0.058 0.000 1.514 57 N HN -0.315 nan 8.380 nan 0.000 0.499 58 D N -0.722 119.693 120.400 0.025 0.000 2.144 58 D HA -0.185 4.456 4.640 0.002 0.000 0.199 58 D C 0.512 176.775 176.300 -0.061 0.000 0.984 58 D CA 1.207 55.195 54.000 -0.020 0.000 0.834 58 D CB -0.412 40.386 40.800 -0.002 0.000 0.955 58 D HN 0.575 nan 8.370 nan 0.000 0.465 59 D N 0.927 121.311 120.400 -0.027 0.000 2.116 59 D HA -0.173 4.468 4.640 0.002 0.000 0.193 59 D C 2.184 178.446 176.300 -0.064 0.000 0.998 59 D CA 2.292 56.272 54.000 -0.033 0.000 0.836 59 D CB -0.325 40.473 40.800 -0.003 0.000 0.951 59 D HN 0.409 nan 8.370 nan 0.000 0.449 60 S N 0.769 116.447 115.700 -0.037 0.000 2.402 60 S HA -0.102 4.369 4.470 0.002 0.000 0.229 60 S C 2.187 176.525 174.600 -0.437 0.000 1.021 60 S CA 0.338 58.526 58.200 -0.020 0.000 0.974 60 S CB -0.567 62.785 63.200 0.252 0.000 0.800 60 S HN 0.237 nan 8.310 nan 0.000 0.484 61 L N 0.708 121.514 121.223 -0.696 0.000 2.044 61 L HA 0.169 4.511 4.340 0.002 0.000 0.205 61 L C 2.324 178.899 176.870 -0.490 0.000 1.075 61 L CA 1.093 55.282 54.840 -1.085 0.000 0.747 61 L CB -0.253 41.438 42.059 -0.614 0.000 0.903 61 L HN 0.273 nan 8.230 nan 0.000 0.435 62 L N -0.280 120.785 121.223 -0.264 0.000 2.275 62 L HA -0.137 4.204 4.340 0.002 0.000 0.215 62 L C 2.570 179.365 176.870 -0.124 0.000 1.119 62 L CA 0.841 55.592 54.840 -0.148 0.000 0.790 62 L CB -0.558 41.446 42.059 -0.090 0.000 0.919 62 L HN 0.342 nan 8.230 nan 0.000 0.443 63 A N -1.399 121.339 122.820 -0.136 0.000 2.119 63 A HA -0.111 4.210 4.320 0.002 0.000 0.216 63 A C 0.926 178.472 177.584 -0.062 0.000 1.152 63 A CA 0.230 52.222 52.037 -0.076 0.000 0.708 63 A CB -0.321 18.654 19.000 -0.042 0.000 0.805 63 A HN 0.274 nan 8.150 nan 0.000 0.460 64 D N 0.353 120.685 120.400 -0.114 0.000 2.424 64 D HA 0.067 4.708 4.640 0.002 0.000 0.244 64 D C 0.576 176.861 176.300 -0.024 0.000 1.134 64 D CA 0.198 54.173 54.000 -0.042 0.000 0.881 64 D CB 0.670 41.435 40.800 -0.058 0.000 1.191 64 D HN 0.411 nan 8.370 nan 0.000 0.445 65 E N 2.270 122.474 120.200 0.006 0.000 2.478 65 E HA -0.040 4.311 4.350 0.002 0.000 0.194 65 E C 1.035 177.641 176.600 0.010 0.000 1.045 65 E CA -0.130 56.271 56.400 0.002 0.000 0.868 65 E CB 0.344 30.048 29.700 0.007 0.000 0.885 65 E HN 0.395 nan 8.360 nan 0.000 0.505 66 N N 0.905 119.619 118.700 0.023 0.000 2.080 66 N HA -0.090 4.651 4.740 0.002 0.000 0.189 66 N C 1.027 176.553 175.510 0.025 0.000 1.036 66 N CA 0.792 53.861 53.050 0.031 0.000 0.846 66 N CB -0.233 38.284 38.487 0.050 0.000 1.015 66 N HN 0.084 nan 8.380 nan 0.000 0.423 67 V N 0.783 120.707 119.914 0.017 0.000 2.599 67 V HA 0.063 4.184 4.120 0.002 0.000 0.300 67 V C 0.594 176.701 176.094 0.021 0.000 1.034 67 V CA 0.319 62.631 62.300 0.020 0.000 1.115 67 V CB 0.689 32.510 31.823 -0.002 0.000 0.934 67 V HN 0.136 nan 8.190 nan 0.000 0.485 68 D N 3.900 124.333 120.400 0.055 0.000 2.379 68 D HA 0.367 5.008 4.640 0.002 0.000 0.218 68 D C 0.715 177.096 176.300 0.135 0.000 1.006 68 D CA 1.240 55.286 54.000 0.077 0.000 0.893 68 D CB 1.231 42.105 40.800 0.122 0.000 1.019 68 D HN 0.866 nan 8.370 nan 0.000 0.503 69 A N 0.890 123.816 122.820 0.178 0.000 2.527 69 A HA 0.622 4.944 4.320 0.002 0.000 0.293 69 A C -0.872 176.832 177.584 0.200 0.000 1.117 69 A CA -0.636 51.567 52.037 0.278 0.000 0.723 69 A CB 1.983 21.241 19.000 0.431 0.000 1.313 69 A HN -0.029 nan 8.150 nan 0.000 0.411 70 V N -1.288 118.750 119.914 0.206 0.000 2.789 70 V HA 0.756 4.877 4.120 0.002 0.000 0.311 70 V C -0.852 175.284 176.094 0.071 0.000 1.073 70 V CA -0.774 61.588 62.300 0.104 0.000 0.921 70 V CB 1.447 33.300 31.823 0.051 0.000 1.009 70 V HN 0.742 nan 8.190 nan 0.000 0.426 71 L N 3.853 125.093 121.223 0.027 0.000 2.262 71 L HA 0.494 4.835 4.340 0.002 0.000 0.288 71 L C -0.314 176.545 176.870 -0.017 0.000 1.035 71 L CA -0.722 54.117 54.840 -0.002 0.000 0.820 71 L CB 1.657 43.700 42.059 -0.026 0.000 1.204 71 L HN 0.559 nan 8.230 nan 0.000 0.424 72 V N 2.784 122.646 119.914 -0.086 0.000 2.313 72 V HA 0.097 4.218 4.120 0.002 0.000 0.252 72 V C 0.921 176.926 176.094 -0.148 0.000 1.112 72 V CA 0.015 62.246 62.300 -0.116 0.000 0.984 72 V CB 0.295 31.995 31.823 -0.205 0.000 1.157 72 V HN 0.896 nan 8.190 nan 0.000 0.493 73 T N -0.565 113.997 114.554 0.013 0.000 3.483 73 T HA 0.359 4.711 4.350 0.002 0.000 0.258 73 T C 0.325 175.092 174.700 0.111 0.000 1.013 73 T CA -0.031 62.117 62.100 0.079 0.000 1.078 73 T CB 0.309 69.236 68.868 0.099 0.000 1.111 73 T HN 0.598 nan 8.240 nan 0.000 0.538 74 S N -0.582 115.244 115.700 0.210 0.000 2.753 74 S HA 0.702 5.173 4.470 0.002 0.000 0.302 74 S C -0.134 174.483 174.600 0.028 0.000 1.104 74 S CA -1.317 56.913 58.200 0.049 0.000 0.968 74 S CB 0.075 63.307 63.200 0.053 0.000 1.278 74 S HN 0.584 nan 8.310 nan 0.000 0.549 75 W N 0.611 121.864 121.300 -0.078 0.000 2.470 75 W HA 0.228 4.889 4.660 0.002 0.000 0.341 75 W C 1.861 178.042 176.519 -0.564 0.000 1.199 75 W CA 0.159 57.385 57.345 -0.199 0.000 1.339 75 W CB 0.229 29.609 29.460 -0.133 0.000 1.178 75 W HN 1.019 nan 8.180 nan 0.000 0.578 76 G N 2.501 111.257 108.800 -0.073 0.000 2.476 76 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 76 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 76 G C -0.566 174.116 174.900 -0.363 0.000 1.164 76 G CA 1.299 46.169 45.100 -0.384 0.000 0.768 76 G HN 0.392 nan 8.290 nan 0.000 0.560 77 P HA -0.075 nan 4.420 nan 0.000 0.215 77 P C 1.632 178.892 177.300 -0.067 0.000 1.157 77 P CA 1.925 64.962 63.100 -0.105 0.000 0.868 77 P CB -0.265 31.372 31.700 -0.105 0.000 0.788 78 A N -1.404 121.385 122.820 -0.051 0.000 2.236 78 A HA -0.063 4.258 4.320 0.002 0.000 0.214 78 A C 1.541 179.185 177.584 0.100 0.000 1.287 78 A CA 0.337 52.392 52.037 0.030 0.000 0.909 78 A CB -1.589 17.461 19.000 0.085 0.000 0.839 78 A HN 0.328 nan 8.150 nan 0.000 0.486 79 H N -1.529 117.562 119.070 0.035 0.000 2.316 79 H HA 0.001 4.558 4.556 0.002 0.000 0.314 79 H C 2.061 177.386 175.328 -0.005 0.000 1.057 79 H CA 0.620 56.670 56.048 0.005 0.000 1.402 79 H CB 0.038 29.791 29.762 -0.014 0.000 1.443 79 H HN 0.616 nan 8.280 nan 0.000 0.559 80 E N 0.933 121.216 120.200 0.138 0.000 2.136 80 E HA -0.288 4.063 4.350 0.002 0.000 0.208 80 E C 2.316 178.945 176.600 0.048 0.000 1.035 80 E CA 1.645 58.086 56.400 0.068 0.000 0.838 80 E CB -0.062 29.665 29.700 0.045 0.000 0.748 80 E HN 0.235 nan 8.360 nan 0.000 0.459 81 S N -0.433 115.296 115.700 0.049 0.000 2.349 81 S HA -0.172 4.299 4.470 0.002 0.000 0.216 81 S C 2.161 176.782 174.600 0.033 0.000 1.033 81 S CA 1.935 60.156 58.200 0.035 0.000 1.021 81 S CB -0.500 62.720 63.200 0.033 0.000 0.968 81 S HN 0.372 nan 8.310 nan 0.000 0.426 82 S N 0.701 116.429 115.700 0.048 0.000 2.392 82 S HA -0.126 4.345 4.470 0.002 0.000 0.232 82 S C 1.876 176.486 174.600 0.017 0.000 1.041 82 S CA 1.524 59.746 58.200 0.036 0.000 1.026 82 S CB -0.740 62.494 63.200 0.057 0.000 0.845 82 S HN 0.426 nan 8.310 nan 0.000 0.465 83 V N 1.866 121.791 119.914 0.017 0.000 2.244 83 V HA -0.156 3.965 4.120 0.002 0.000 0.244 83 V C 2.223 178.320 176.094 0.006 0.000 1.042 83 V CA 1.659 63.959 62.300 0.001 0.000 1.006 83 V CB -0.759 31.059 31.823 -0.009 0.000 0.641 83 V HN 0.407 nan 8.190 nan 0.000 0.446 84 L N -0.389 120.840 121.223 0.010 0.000 2.043 84 L HA -0.273 4.068 4.340 0.002 0.000 0.212 84 L C 2.634 179.503 176.870 -0.002 0.000 1.075 84 L CA 1.871 56.714 54.840 0.005 0.000 0.752 84 L CB -0.665 41.397 42.059 0.005 0.000 0.891 84 L HN 0.345 nan 8.230 nan 0.000 0.432 85 K N -0.138 120.261 120.400 -0.001 0.000 2.009 85 K HA -0.183 4.138 4.320 0.002 0.000 0.210 85 K C 2.251 178.843 176.600 -0.015 0.000 1.049 85 K CA 1.496 57.778 56.287 -0.008 0.000 0.929 85 K CB -0.401 32.095 32.500 -0.007 0.000 0.714 85 K HN 0.303 nan 8.250 nan 0.000 0.440 86 A N 1.716 124.530 122.820 -0.010 0.000 1.908 86 A HA -0.174 4.147 4.320 0.002 0.000 0.218 86 A C 2.150 179.723 177.584 -0.017 0.000 1.181 86 A CA 1.441 53.471 52.037 -0.012 0.000 0.627 86 A CB -0.722 18.280 19.000 0.005 0.000 0.818 86 A HN 0.217 nan 8.150 nan 0.000 0.445 87 I N -0.879 119.687 120.570 -0.007 0.000 2.286 87 I HA -0.268 3.903 4.170 0.002 0.000 0.248 87 I C 2.404 178.504 176.117 -0.028 0.000 1.115 87 I CA 1.661 62.955 61.300 -0.010 0.000 1.392 87 I CB -0.312 37.689 38.000 0.002 0.000 1.065 87 I HN 0.327 nan 8.210 nan 0.000 0.418 88 K N 0.979 121.363 120.400 -0.026 0.000 2.116 88 K HA 0.026 4.347 4.320 0.002 0.000 0.203 88 K C 2.065 178.642 176.600 -0.038 0.000 1.052 88 K CA 1.186 57.455 56.287 -0.030 0.000 0.952 88 K CB -0.164 32.321 32.500 -0.024 0.000 0.729 88 K HN 0.224 nan 8.250 nan 0.000 0.446 89 A N 0.901 123.697 122.820 -0.040 0.000 2.239 89 A HA -0.101 4.220 4.320 0.002 0.000 0.209 89 A C 0.175 177.718 177.584 -0.068 0.000 1.171 89 A CA 0.400 52.408 52.037 -0.049 0.000 0.768 89 A CB -0.319 18.652 19.000 -0.049 0.000 0.790 89 A HN 0.384 nan 8.150 nan 0.000 0.478 90 Q N -0.917 118.838 119.800 -0.076 0.000 2.463 90 Q HA -0.156 4.185 4.340 0.002 0.000 0.299 90 Q C -0.685 175.203 176.000 -0.187 0.000 1.353 90 Q CA 0.743 56.474 55.803 -0.119 0.000 0.828 90 Q CB -0.867 27.805 28.738 -0.110 0.000 1.157 90 Q HN 0.543 nan 8.270 nan 0.000 0.436 91 K N 0.096 120.406 120.400 -0.149 0.000 2.185 91 K HA 0.411 4.732 4.320 0.002 0.000 0.240 91 K C -0.399 176.115 176.600 -0.144 0.000 0.983 91 K CA -0.700 55.489 56.287 -0.164 0.000 0.873 91 K CB 0.588 33.061 32.500 -0.045 0.000 1.118 91 K HN 0.020 nan 8.250 nan 0.000 0.441 92 Y N -0.165 120.187 120.300 0.086 0.000 2.359 92 Y HA 0.222 4.773 4.550 0.002 0.000 0.330 92 Y C 0.486 176.553 175.900 0.278 0.000 1.143 92 Y CA -0.383 57.816 58.100 0.165 0.000 1.318 92 Y CB 0.962 39.476 38.460 0.090 0.000 1.234 92 Y HN 0.108 nan 8.280 nan 0.000 0.522 93 V N 6.068 126.251 119.914 0.448 0.000 2.483 93 V HA 0.418 4.539 4.120 0.002 0.000 0.297 93 V C -1.562 174.602 176.094 0.116 0.000 1.027 93 V CA -1.024 61.422 62.300 0.243 0.000 0.855 93 V CB 0.932 32.809 31.823 0.089 0.000 0.995 93 V HN 0.586 nan 8.190 nan 0.000 0.424 94 F N 7.680 127.410 119.950 -0.366 0.000 2.361 94 F HA 0.590 5.118 4.527 0.002 0.000 0.364 94 F C -0.101 175.445 175.800 -0.423 0.000 1.120 94 F CA -0.385 57.216 58.000 -0.666 0.000 1.102 94 F CB 0.775 39.011 39.000 -1.274 0.000 1.183 94 F HN 0.617 nan 8.300 nan 0.000 0.476 95 C N 8.079 126.857 119.300 -0.870 0.000 2.271 95 C HA 0.408 4.869 4.460 0.002 0.000 0.323 95 C C 0.021 174.447 174.990 -0.940 0.000 1.245 95 C CA -0.622 57.952 59.018 -0.740 0.000 1.548 95 C CB -0.458 26.991 27.740 -0.485 0.000 2.214 95 C HN 0.790 nan 8.230 nan 0.000 0.477 96 E N 3.204 122.942 120.200 -0.770 0.000 2.415 96 E HA 0.065 4.416 4.350 0.002 0.000 0.262 96 E C 0.064 176.409 176.600 -0.426 0.000 1.038 96 E CA 0.197 56.288 56.400 -0.515 0.000 0.921 96 E CB 0.811 30.403 29.700 -0.179 0.000 0.950 96 E HN 0.776 nan 8.360 nan 0.000 0.438 97 K N 2.342 122.539 120.400 -0.338 0.000 2.524 97 K HA 0.100 4.421 4.320 0.002 0.000 0.279 97 K C -2.522 174.124 176.600 0.077 0.000 0.993 97 K CA -0.749 55.430 56.287 -0.181 0.000 1.030 97 K CB -0.335 32.140 32.500 -0.041 0.000 0.891 97 K HN 0.037 nan 8.250 nan 0.000 0.488 98 P HA 0.076 nan 4.420 nan 0.000 0.282 98 P C 0.161 177.491 177.300 0.049 0.000 1.259 98 P CA -0.854 62.297 63.100 0.084 0.000 0.826 98 P CB 0.714 32.470 31.700 0.092 0.000 1.064 99 L N 1.126 122.325 121.223 -0.041 0.000 1.970 99 L HA 0.096 4.438 4.340 0.002 0.000 0.212 99 L C 0.549 177.438 176.870 0.032 0.000 1.071 99 L CA 2.197 56.999 54.840 -0.063 0.000 0.751 99 L CB -1.142 40.893 42.059 -0.040 0.000 0.889 99 L HN 0.553 nan 8.230 nan 0.000 0.432 100 A N -3.103 119.750 122.820 0.054 0.000 2.574 100 A HA 0.468 4.789 4.320 0.002 0.000 0.297 100 A C 0.743 178.350 177.584 0.039 0.000 1.062 100 A CA 0.128 52.202 52.037 0.061 0.000 0.686 100 A CB 0.404 19.432 19.000 0.046 0.000 1.285 100 A HN 0.291 nan 8.150 nan 0.000 0.403 101 T N -1.327 113.238 114.554 0.019 0.000 3.007 101 T HA 0.067 4.418 4.350 0.002 0.000 0.270 101 T C 0.832 175.526 174.700 -0.010 0.000 1.107 101 T CA 1.701 63.797 62.100 -0.007 0.000 1.118 101 T CB -0.800 68.047 68.868 -0.035 0.000 0.889 101 T HN 1.446 nan 8.240 nan 0.000 0.506 102 T N -1.501 113.055 114.554 0.003 0.000 2.823 102 T HA 0.790 5.141 4.350 0.002 0.000 0.279 102 T C 1.308 176.024 174.700 0.028 0.000 0.998 102 T CA -0.452 61.651 62.100 0.005 0.000 0.994 102 T CB 1.822 70.692 68.868 0.003 0.000 0.960 102 T HN 0.098 nan 8.240 nan 0.000 0.448 103 A N 1.822 124.658 122.820 0.027 0.000 2.076 103 A HA -0.090 4.232 4.320 0.002 0.000 0.220 103 A C 2.131 179.803 177.584 0.147 0.000 1.160 103 A CA 1.439 53.518 52.037 0.070 0.000 0.653 103 A CB -0.672 18.340 19.000 0.019 0.000 0.801 103 A HN 0.983 nan 8.150 nan 0.000 0.455 104 E N -1.068 119.178 120.200 0.078 0.000 2.190 104 E HA 0.037 4.388 4.350 0.002 0.000 0.191 104 E C 1.984 178.603 176.600 0.031 0.000 0.978 104 E CA 0.688 57.120 56.400 0.053 0.000 0.839 104 E CB -0.695 29.023 29.700 0.032 0.000 0.787 104 E HN 0.368 nan 8.360 nan 0.000 0.473 105 G N 1.643 110.462 108.800 0.033 0.000 2.440 105 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 105 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 105 G C 1.633 176.551 174.900 0.030 0.000 1.154 105 G CA 1.110 46.225 45.100 0.025 0.000 0.767 105 G HN 0.387 nan 8.290 nan 0.000 0.552 106 C N 0.170 119.503 119.300 0.055 0.000 2.432 106 C HA 0.146 4.607 4.460 0.002 0.000 0.282 106 C C 2.697 177.682 174.990 -0.008 0.000 1.388 106 C CA 0.550 59.606 59.018 0.063 0.000 1.777 106 C CB -0.519 27.307 27.740 0.144 0.000 1.882 106 C HN 0.378 nan 8.230 nan 0.000 0.520 107 M N 0.870 120.437 119.600 -0.055 0.000 2.288 107 M HA 0.002 4.484 4.480 0.002 0.000 0.266 107 M C 2.336 178.594 176.300 -0.070 0.000 1.072 107 M CA 1.306 56.503 55.300 -0.171 0.000 1.132 107 M CB -0.846 31.654 32.600 -0.167 0.000 1.386 107 M HN 0.376 nan 8.290 nan 0.000 0.432 108 R N -0.347 120.136 120.500 -0.028 0.000 2.073 108 R HA -0.069 4.272 4.340 0.002 0.000 0.234 108 R C 2.163 178.460 176.300 -0.006 0.000 1.134 108 R CA 1.483 57.574 56.100 -0.015 0.000 0.952 108 R CB -0.661 29.636 30.300 -0.005 0.000 0.850 108 R HN 0.364 nan 8.270 nan 0.000 0.433 109 I N 0.848 121.422 120.570 0.007 0.000 2.208 109 I HA -0.258 3.913 4.170 0.002 0.000 0.245 109 I C 2.413 178.557 176.117 0.046 0.000 1.097 109 I CA 1.154 62.468 61.300 0.024 0.000 1.363 109 I CB -0.450 37.570 38.000 0.033 0.000 1.051 109 I HN -0.046 nan 8.210 nan 0.000 0.413 110 V N 1.015 120.964 119.914 0.059 0.000 2.255 110 V HA -0.312 3.809 4.120 0.002 0.000 0.247 110 V C 2.404 178.530 176.094 0.053 0.000 1.051 110 V CA 2.159 64.537 62.300 0.130 0.000 1.018 110 V CB -0.735 31.183 31.823 0.158 0.000 0.641 110 V HN 0.436 nan 8.190 nan 0.000 0.445 111 E N -0.433 119.768 120.200 0.002 0.000 2.085 111 E HA -0.231 4.120 4.350 0.002 0.000 0.194 111 E C 2.342 178.896 176.600 -0.077 0.000 0.994 111 E CA 1.384 57.758 56.400 -0.044 0.000 0.801 111 E CB -0.159 29.520 29.700 -0.035 0.000 0.743 111 E HN 0.570 nan 8.360 nan 0.000 0.453 112 E N 0.618 120.789 120.200 -0.049 0.000 2.031 112 E HA -0.244 4.107 4.350 0.002 0.000 0.193 112 E C 2.053 178.599 176.600 -0.090 0.000 0.994 112 E CA 1.147 57.513 56.400 -0.056 0.000 0.800 112 E CB -0.265 29.419 29.700 -0.026 0.000 0.752 112 E HN 0.390 nan 8.360 nan 0.000 0.447 113 E N 0.797 120.952 120.200 -0.075 0.000 2.110 113 E HA -0.156 4.195 4.350 0.002 0.000 0.193 113 E C 2.156 178.509 176.600 -0.411 0.000 0.988 113 E CA 0.803 57.137 56.400 -0.111 0.000 0.804 113 E CB -0.162 29.567 29.700 0.049 0.000 0.745 113 E HN 0.206 nan 8.360 nan 0.000 0.458 114 I N 0.671 120.916 120.570 -0.541 0.000 2.567 114 I HA -0.253 3.918 4.170 0.002 0.000 0.257 114 I C 2.132 177.939 176.117 -0.515 0.000 1.184 114 I CA 1.090 61.856 61.300 -0.890 0.000 1.451 114 I CB -0.184 37.498 38.000 -0.530 0.000 1.089 114 I HN 0.128 nan 8.210 nan 0.000 0.441 115 K N 0.384 120.610 120.400 -0.289 0.000 2.067 115 K HA 0.001 4.323 4.320 0.002 0.000 0.203 115 K C 1.776 178.300 176.600 -0.127 0.000 1.048 115 K CA 0.797 56.984 56.287 -0.167 0.000 0.954 115 K CB -0.119 32.315 32.500 -0.110 0.000 0.737 115 K HN 0.067 nan 8.250 nan 0.000 0.444 116 V N 1.041 120.886 119.914 -0.115 0.000 3.330 116 V HA -0.103 4.018 4.120 0.002 0.000 0.273 116 V C 1.560 177.646 176.094 -0.013 0.000 1.179 116 V CA 1.515 63.782 62.300 -0.055 0.000 1.174 116 V CB -1.398 30.404 31.823 -0.035 0.000 0.794 116 V HN 0.711 nan 8.190 nan 0.000 0.527 117 G N 0.968 109.753 108.800 -0.026 0.000 2.435 117 G HA2 -0.352 3.609 3.960 0.002 0.000 0.245 117 G HA3 -0.352 3.609 3.960 0.002 0.000 0.245 117 G C 0.440 175.482 174.900 0.238 0.000 1.073 117 G CA 0.834 45.980 45.100 0.078 0.000 0.638 117 G HN 0.724 nan 8.290 nan 0.000 0.521 118 K N -0.576 119.956 120.400 0.221 0.000 2.208 118 K HA 0.804 5.125 4.320 0.002 0.000 0.241 118 K C -0.395 176.425 176.600 0.367 0.000 1.087 118 K CA -1.267 55.181 56.287 0.268 0.000 0.883 118 K CB 1.271 33.863 32.500 0.154 0.000 1.360 118 K HN 0.150 nan 8.250 nan 0.000 0.496 119 R N 0.831 121.495 120.500 0.273 0.000 2.229 119 R HA 0.310 4.652 4.340 0.002 0.000 0.328 119 R C 0.346 176.823 176.300 0.295 0.000 1.009 119 R CA -0.221 56.057 56.100 0.297 0.000 0.864 119 R CB 0.662 31.084 30.300 0.205 0.000 1.085 119 R HN 0.559 nan 8.270 nan 0.000 0.453 120 L N 2.055 123.456 121.223 0.297 0.000 2.577 120 L HA 0.217 4.558 4.340 0.002 0.000 0.225 120 L C 0.124 177.192 176.870 0.329 0.000 1.053 120 L CA 0.122 55.165 54.840 0.338 0.000 0.866 120 L CB 0.646 42.825 42.059 0.200 0.000 1.132 120 L HN 0.267 nan 8.230 nan 0.000 0.486 121 V N 1.454 121.523 119.914 0.258 0.000 2.406 121 V HA 0.212 4.333 4.120 0.002 0.000 0.272 121 V C -0.190 176.009 176.094 0.174 0.000 1.043 121 V CA -0.267 62.144 62.300 0.185 0.000 0.915 121 V CB 1.069 32.972 31.823 0.133 0.000 0.988 121 V HN 0.235 nan 8.190 nan 0.000 0.466 122 Q N 4.262 124.130 119.800 0.114 0.000 2.325 122 Q HA 0.589 4.930 4.340 0.002 0.000 0.270 122 Q C -1.481 174.359 176.000 -0.267 0.000 1.020 122 Q CA -0.564 55.271 55.803 0.052 0.000 0.785 122 Q CB 2.159 31.055 28.738 0.262 0.000 1.259 122 Q HN 0.595 nan 8.270 nan 0.000 0.452 123 V N 2.880 122.616 119.914 -0.296 0.000 2.509 123 V HA 0.379 4.501 4.120 0.002 0.000 0.284 123 V C 0.971 176.641 176.094 -0.707 0.000 1.047 123 V CA -0.271 61.669 62.300 -0.601 0.000 0.952 123 V CB 1.435 32.917 31.823 -0.568 0.000 0.988 123 V HN 0.948 nan 8.190 nan 0.000 0.469 124 G N 3.984 112.200 108.800 -0.973 0.000 3.197 124 G HA2 0.217 4.178 3.960 0.002 0.000 0.257 124 G HA3 0.217 4.178 3.960 0.002 0.000 0.257 124 G C -0.265 174.505 174.900 -0.216 0.000 0.835 124 G CA -0.114 44.660 45.100 -0.543 0.000 2.001 124 G HN 0.451 nan 8.290 nan 0.000 0.625 125 F N 2.406 122.347 119.950 -0.016 0.000 2.384 125 F HA 0.207 4.735 4.527 0.002 0.000 0.359 125 F C 1.774 177.539 175.800 -0.059 0.000 1.143 125 F CA -1.713 56.284 58.000 -0.005 0.000 1.216 125 F CB 1.054 39.988 39.000 -0.110 0.000 1.512 125 F HN 0.326 nan 8.300 nan 0.000 0.573 126 M N 0.828 120.561 119.600 0.223 0.000 2.296 126 M HA -0.072 4.409 4.480 0.002 0.000 0.265 126 M C 1.628 177.892 176.300 -0.060 0.000 1.064 126 M CA 1.459 56.866 55.300 0.177 0.000 1.109 126 M CB -0.923 31.845 32.600 0.281 0.000 1.396 126 M HN 0.419 nan 8.290 nan 0.000 0.430 127 R N 1.004 121.336 120.500 -0.280 0.000 2.185 127 R HA -0.107 4.234 4.340 0.002 0.000 0.247 127 R C 2.260 178.434 176.300 -0.210 0.000 1.159 127 R CA 1.729 57.604 56.100 -0.374 0.000 0.988 127 R CB -0.546 29.349 30.300 -0.675 0.000 0.871 127 R HN 0.592 nan 8.270 nan 0.000 0.458 128 R N -0.715 119.556 120.500 -0.382 0.000 2.237 128 R HA -0.116 4.225 4.340 0.002 0.000 0.219 128 R C 0.956 177.027 176.300 -0.382 0.000 1.080 128 R CA 0.993 56.718 56.100 -0.625 0.000 0.995 128 R CB 0.013 29.561 30.300 -1.254 0.000 0.875 128 R HN 0.325 nan 8.270 nan 0.000 0.462 129 Y N 0.239 120.558 120.300 0.032 0.000 2.458 129 Y HA 0.096 4.647 4.550 0.002 0.000 0.254 129 Y C 0.753 176.757 175.900 0.174 0.000 1.120 129 Y CA -1.079 57.080 58.100 0.099 0.000 1.282 129 Y CB 0.009 38.518 38.460 0.081 0.000 1.109 129 Y HN -0.033 nan 8.280 nan 0.000 0.526 130 D N 0.822 121.440 120.400 0.364 0.000 2.458 130 D HA -0.070 4.572 4.640 0.002 0.000 0.243 130 D C 1.282 177.780 176.300 0.330 0.000 1.146 130 D CA 0.786 55.026 54.000 0.400 0.000 0.877 130 D CB 1.395 42.587 40.800 0.654 0.000 1.176 130 D HN 0.315 nan 8.370 nan 0.000 0.461 131 S N 2.694 118.526 115.700 0.222 0.000 2.399 131 S HA -0.106 4.365 4.470 0.002 0.000 0.231 131 S C 1.994 176.673 174.600 0.132 0.000 1.022 131 S CA 0.916 59.213 58.200 0.161 0.000 0.983 131 S CB -0.466 62.795 63.200 0.101 0.000 0.803 131 S HN 0.616 nan 8.310 nan 0.000 0.480 132 G N 0.715 109.578 108.800 0.106 0.000 2.480 132 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 132 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 132 G C 1.197 176.107 174.900 0.018 0.000 1.200 132 G CA 0.971 46.073 45.100 0.002 0.000 0.782 132 G HN 0.566 nan 8.290 nan 0.000 0.554 133 Y N 0.474 120.872 120.300 0.164 0.000 2.274 133 Y HA -0.071 4.480 4.550 0.002 0.000 0.290 133 Y C 3.060 179.072 175.900 0.187 0.000 1.145 133 Y CA 0.806 59.019 58.100 0.188 0.000 1.203 133 Y CB -0.404 38.221 38.460 0.275 0.000 0.984 133 Y HN 0.044 nan 8.280 nan 0.000 0.533 134 V N -0.171 119.954 119.914 0.353 0.000 2.343 134 V HA -0.334 3.787 4.120 0.002 0.000 0.247 134 V C 2.076 178.254 176.094 0.140 0.000 1.051 134 V CA 2.026 64.494 62.300 0.280 0.000 1.036 134 V CB -0.634 31.342 31.823 0.256 0.000 0.654 134 V HN 0.428 nan 8.190 nan 0.000 0.451 135 Q N -0.510 119.348 119.800 0.097 0.000 2.084 135 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 135 Q C 2.294 178.298 176.000 0.006 0.000 0.978 135 Q CA 1.570 57.396 55.803 0.039 0.000 0.844 135 Q CB -0.273 28.477 28.738 0.020 0.000 0.898 135 Q HN 0.545 nan 8.270 nan 0.000 0.426 136 L N 0.546 121.771 121.223 0.003 0.000 1.989 136 L HA -0.255 4.086 4.340 0.002 0.000 0.211 136 L C 2.486 179.313 176.870 -0.071 0.000 1.071 136 L CA 1.299 56.121 54.840 -0.029 0.000 0.749 136 L CB -0.458 41.592 42.059 -0.016 0.000 0.890 136 L HN 0.115 nan 8.230 nan 0.000 0.431 137 K N 0.660 120.997 120.400 -0.105 0.000 2.020 137 K HA -0.282 4.039 4.320 0.002 0.000 0.212 137 K C 1.947 178.463 176.600 -0.139 0.000 1.050 137 K CA 2.039 58.184 56.287 -0.238 0.000 0.929 137 K CB -0.307 31.981 32.500 -0.353 0.000 0.714 137 K HN 0.220 nan 8.250 nan 0.000 0.443 138 E N -0.148 120.017 120.200 -0.059 0.000 2.049 138 E HA -0.210 4.141 4.350 0.002 0.000 0.198 138 E C 1.725 178.283 176.600 -0.071 0.000 1.007 138 E CA 2.032 58.406 56.400 -0.044 0.000 0.809 138 E CB -0.628 29.069 29.700 -0.005 0.000 0.749 138 E HN 0.364 nan 8.360 nan 0.000 0.450 139 A N 0.253 123.037 122.820 -0.061 0.000 1.902 139 A HA -0.114 4.207 4.320 0.002 0.000 0.217 139 A C 2.356 179.892 177.584 -0.080 0.000 1.181 139 A CA 1.496 53.498 52.037 -0.060 0.000 0.623 139 A CB -0.701 18.275 19.000 -0.040 0.000 0.818 139 A HN 0.357 nan 8.150 nan 0.000 0.443 140 L N -0.540 120.629 121.223 -0.091 0.000 2.027 140 L HA -0.156 4.185 4.340 0.002 0.000 0.206 140 L C 1.831 178.625 176.870 -0.127 0.000 1.074 140 L CA 1.310 56.099 54.840 -0.086 0.000 0.745 140 L CB -0.584 41.413 42.059 -0.104 0.000 0.898 140 L HN 0.275 nan 8.230 nan 0.000 0.433 141 D N -0.149 120.149 120.400 -0.171 0.000 2.309 141 D HA -0.149 4.492 4.640 0.002 0.000 0.212 141 D C 1.572 177.590 176.300 -0.470 0.000 0.968 141 D CA 0.873 54.736 54.000 -0.228 0.000 0.882 141 D CB -0.196 40.515 40.800 -0.149 0.000 0.918 141 D HN 0.328 nan 8.370 nan 0.000 0.503 142 N N 0.089 118.556 118.700 -0.387 0.000 2.299 142 N HA -0.058 4.684 4.740 0.002 0.000 0.187 142 N C -0.241 175.031 175.510 -0.398 0.000 1.099 142 N CA 0.169 52.974 53.050 -0.408 0.000 0.867 142 N CB 0.348 38.734 38.487 -0.168 0.000 0.974 142 N HN 0.251 nan 8.380 nan 0.000 0.477 143 H N -1.755 117.302 119.070 -0.020 0.000 2.992 143 H HA -0.108 4.449 4.556 0.002 0.000 0.266 143 H C 1.557 176.877 175.328 -0.014 0.000 1.200 143 H CA 0.354 56.391 56.048 -0.018 0.000 1.135 143 H CB -2.063 27.691 29.762 -0.013 0.000 1.282 143 H HN -0.006 nan 8.280 nan 0.000 0.351 144 V N 1.120 121.056 119.914 0.037 0.000 2.278 144 V HA -0.246 3.875 4.120 0.002 0.000 0.251 144 V C 2.383 178.495 176.094 0.030 0.000 1.062 144 V CA 2.568 64.882 62.300 0.022 0.000 1.038 144 V CB -0.351 31.469 31.823 -0.005 0.000 0.646 144 V HN 0.678 nan 8.190 nan 0.000 0.447 145 I N -2.314 118.273 120.570 0.029 0.000 3.816 145 I HA 0.641 4.812 4.170 0.002 0.000 0.334 145 I C 0.949 177.083 176.117 0.028 0.000 1.551 145 I CA 0.250 61.563 61.300 0.022 0.000 1.153 145 I CB -0.392 37.614 38.000 0.011 0.000 1.197 145 I HN 0.276 nan 8.210 nan 0.000 0.439 146 G N 2.177 111.005 108.800 0.047 0.000 2.582 146 G HA2 -0.261 3.700 3.960 0.002 0.000 0.288 146 G HA3 -0.261 3.700 3.960 0.002 0.000 0.288 146 G C -0.234 174.682 174.900 0.026 0.000 1.247 146 G CA 0.045 45.164 45.100 0.032 0.000 0.972 146 G HN 0.545 nan 8.290 nan 0.000 0.557 147 E N 2.320 122.523 120.200 0.004 0.000 2.257 147 E HA 0.343 4.694 4.350 0.002 0.000 0.278 147 E C -1.996 174.605 176.600 0.001 0.000 1.049 147 E CA -1.400 55.001 56.400 0.001 0.000 0.876 147 E CB 0.904 30.598 29.700 -0.010 0.000 1.035 147 E HN 0.157 nan 8.360 nan 0.000 0.419 148 P HA -0.019 nan 4.420 nan 0.000 0.266 148 P C 0.293 177.587 177.300 -0.010 0.000 1.193 148 P CA 0.437 63.532 63.100 -0.008 0.000 0.770 148 P CB 0.652 32.347 31.700 -0.010 0.000 0.836 149 L N 0.405 121.617 121.223 -0.019 0.000 2.688 149 L HA 0.334 4.675 4.340 0.002 0.000 0.216 149 L C 0.716 177.564 176.870 -0.037 0.000 1.036 149 L CA 0.389 55.218 54.840 -0.018 0.000 0.906 149 L CB 0.013 42.067 42.059 -0.009 0.000 1.501 149 L HN 0.319 nan 8.230 nan 0.000 0.489 150 M N 0.085 119.638 119.600 -0.078 0.000 2.593 150 M HA 0.532 5.013 4.480 0.002 0.000 0.290 150 M C -1.461 174.679 176.300 -0.266 0.000 1.244 150 M CA -0.260 54.941 55.300 -0.165 0.000 0.857 150 M CB 3.575 36.061 32.600 -0.191 0.000 1.738 150 M HN -0.137 nan 8.290 nan 0.000 0.461 151 I N 1.560 121.924 120.570 -0.343 0.000 2.512 151 I HA 0.331 4.502 4.170 0.002 0.000 0.287 151 I C -1.221 174.690 176.117 -0.343 0.000 1.069 151 I CA -0.767 60.359 61.300 -0.290 0.000 1.056 151 I CB 1.656 39.603 38.000 -0.088 0.000 1.229 151 I HN 0.627 nan 8.210 nan 0.000 0.429 152 H N 5.363 124.447 119.070 0.024 0.000 2.581 152 H HA 0.454 5.011 4.556 0.002 0.000 0.308 152 H C -0.510 174.836 175.328 0.030 0.000 1.040 152 H CA -0.611 55.449 56.048 0.021 0.000 1.231 152 H CB 1.667 31.437 29.762 0.013 0.000 1.396 152 H HN 0.721 nan 8.280 nan 0.000 0.467 153 C N 1.501 120.881 119.300 0.133 0.000 2.889 153 C HA 1.009 5.470 4.460 0.002 0.000 0.307 153 C C 0.001 175.055 174.990 0.107 0.000 1.251 153 C CA -0.757 58.328 59.018 0.112 0.000 1.593 153 C CB 1.042 28.850 27.740 0.114 0.000 2.104 153 C HN 0.943 nan 8.230 nan 0.000 0.476 154 A N 0.503 123.385 122.820 0.102 0.000 2.479 154 A HA 0.899 5.220 4.320 0.002 0.000 0.296 154 A C -1.278 176.381 177.584 0.126 0.000 1.121 154 A CA -0.412 51.691 52.037 0.110 0.000 0.743 154 A CB 1.270 20.326 19.000 0.094 0.000 1.323 154 A HN 1.331 nan 8.150 nan 0.000 0.415 155 H N 0.260 119.343 119.070 0.020 0.000 3.277 155 H HA 0.501 5.058 4.556 0.002 0.000 0.329 155 H C -0.898 174.386 175.328 -0.072 0.000 1.034 155 H CA -0.434 55.596 56.048 -0.029 0.000 1.530 155 H CB 0.596 30.374 29.762 0.026 0.000 1.837 155 H HN 0.690 nan 8.280 nan 0.000 0.493 156 R N 3.523 124.020 120.500 -0.006 0.000 2.686 156 R HA 0.423 4.764 4.340 0.002 0.000 0.286 156 R C -1.091 175.094 176.300 -0.190 0.000 0.969 156 R CA -1.210 54.826 56.100 -0.107 0.000 0.898 156 R CB 1.797 31.992 30.300 -0.175 0.000 1.183 156 R HN 0.459 nan 8.270 nan 0.000 0.456 157 N N 1.550 120.151 118.700 -0.164 0.000 2.269 157 N HA 0.315 5.056 4.740 0.002 0.000 0.304 157 N C -2.183 173.208 175.510 -0.199 0.000 1.072 157 N CA -2.148 50.873 53.050 -0.047 0.000 0.802 157 N CB 1.872 40.366 38.487 0.013 0.000 1.348 157 N HN 0.143 nan 8.380 nan 0.000 0.484 158 P HA -0.085 nan 4.420 nan 0.000 0.215 158 P C 0.139 177.352 177.300 -0.144 0.000 1.153 158 P CA 1.567 64.573 63.100 -0.156 0.000 0.853 158 P CB 0.396 32.066 31.700 -0.050 0.000 0.788 159 T N -3.122 111.380 114.554 -0.086 0.000 2.661 159 T HA 0.501 4.852 4.350 0.002 0.000 0.305 159 T C -1.829 172.831 174.700 -0.066 0.000 1.441 159 T CA -0.468 61.585 62.100 -0.079 0.000 0.999 159 T CB 0.648 69.497 68.868 -0.033 0.000 1.650 159 T HN -0.189 nan 8.240 nan 0.000 0.489 160 V N -1.222 118.661 119.914 -0.053 0.000 3.181 160 V HA 1.037 5.158 4.120 0.002 0.000 0.307 160 V C 0.463 176.593 176.094 0.060 0.000 1.310 160 V CA -0.394 61.891 62.300 -0.024 0.000 1.067 160 V CB 1.114 32.840 31.823 -0.162 0.000 1.081 160 V HN 1.200 nan 8.190 nan 0.000 0.453 161 G N -0.636 108.239 108.800 0.126 0.000 2.535 161 G HA2 0.445 4.406 3.960 0.002 0.000 0.303 161 G HA3 0.445 4.406 3.960 0.002 0.000 0.303 161 G C -0.043 174.967 174.900 0.183 0.000 1.237 161 G CA 0.011 45.196 45.100 0.141 0.000 0.986 161 G HN 0.810 nan 8.290 nan 0.000 0.494 162 D N -0.436 120.064 120.400 0.167 0.000 2.371 162 D HA -0.106 4.535 4.640 0.002 0.000 0.221 162 D C 1.647 178.059 176.300 0.187 0.000 0.986 162 D CA 0.843 54.972 54.000 0.214 0.000 0.899 162 D CB 0.050 40.928 40.800 0.131 0.000 0.902 162 D HN 0.543 nan 8.370 nan 0.000 0.530 163 N N -0.664 118.134 118.700 0.163 0.000 2.422 163 N HA -0.110 4.631 4.740 0.002 0.000 0.181 163 N C 0.245 175.840 175.510 0.142 0.000 1.080 163 N CA -0.127 52.985 53.050 0.104 0.000 0.893 163 N CB -0.439 38.098 38.487 0.084 0.000 0.973 163 N HN 0.140 nan 8.380 nan 0.000 0.456 164 Y N 2.163 122.544 120.300 0.134 0.000 2.359 164 Y HA 0.221 4.772 4.550 0.002 0.000 0.334 164 Y C 0.319 176.328 175.900 0.182 0.000 1.058 164 Y CA -0.381 57.788 58.100 0.116 0.000 1.244 164 Y CB 0.491 39.000 38.460 0.081 0.000 1.187 164 Y HN 0.119 nan 8.280 nan 0.000 0.510 165 T N 0.190 114.718 114.554 -0.044 0.000 2.924 165 T HA 0.207 4.559 4.350 0.002 0.000 0.291 165 T C 0.966 175.685 174.700 0.032 0.000 1.045 165 T CA -0.539 61.617 62.100 0.092 0.000 1.015 165 T CB 1.558 70.437 68.868 0.019 0.000 1.103 165 T HN 0.570 nan 8.240 nan 0.000 0.496 166 T N 1.503 116.122 114.554 0.108 0.000 2.714 166 T HA -0.204 4.147 4.350 0.002 0.000 0.268 166 T C 1.690 176.431 174.700 0.069 0.000 1.036 166 T CA 2.240 64.412 62.100 0.121 0.000 1.148 166 T CB -0.592 68.341 68.868 0.107 0.000 0.856 166 T HN 0.918 nan 8.240 nan 0.000 0.462 167 D N 0.595 120.991 120.400 -0.006 0.000 2.234 167 D HA -0.064 4.577 4.640 0.002 0.000 0.205 167 D C 1.968 178.206 176.300 -0.104 0.000 0.962 167 D CA 0.664 54.640 54.000 -0.040 0.000 0.855 167 D CB -0.383 40.385 40.800 -0.054 0.000 0.951 167 D HN 0.397 nan 8.370 nan 0.000 0.500 168 M N 0.718 120.179 119.600 -0.231 0.000 2.358 168 M HA -0.030 4.451 4.480 0.002 0.000 0.264 168 M C 2.480 178.650 176.300 -0.217 0.000 1.064 168 M CA 1.211 56.266 55.300 -0.409 0.000 1.093 168 M CB -0.172 31.843 32.600 -0.975 0.000 1.401 168 M HN 0.108 nan 8.290 nan 0.000 0.440 169 A N 0.332 123.158 122.820 0.009 0.000 1.940 169 A HA -0.107 4.215 4.320 0.002 0.000 0.219 169 A C 2.031 179.634 177.584 0.032 0.000 1.176 169 A CA 2.017 54.164 52.037 0.184 0.000 0.631 169 A CB -0.803 18.317 19.000 0.201 0.000 0.814 169 A HN 0.456 nan 8.150 nan 0.000 0.446 170 V N -4.296 115.607 119.914 -0.017 0.000 3.660 170 V HA 0.180 4.301 4.120 0.002 0.000 0.276 170 V C 1.694 177.746 176.094 -0.070 0.000 1.317 170 V CA 0.820 63.089 62.300 -0.053 0.000 1.097 170 V CB 0.011 31.799 31.823 -0.058 0.000 0.863 170 V HN 0.123 nan 8.190 nan 0.000 0.438 171 V N 0.543 120.413 119.914 -0.073 0.000 2.627 171 V HA 0.110 4.232 4.120 0.002 0.000 0.239 171 V C 2.024 178.075 176.094 -0.071 0.000 1.077 171 V CA 1.772 64.025 62.300 -0.078 0.000 1.103 171 V CB 0.002 31.772 31.823 -0.089 0.000 0.802 171 V HN 0.439 nan 8.190 nan 0.000 0.482 172 D N -0.732 119.626 120.400 -0.069 0.000 2.346 172 D HA 0.040 4.681 4.640 0.002 0.000 0.206 172 D C 1.758 178.068 176.300 0.018 0.000 1.001 172 D CA 0.879 54.862 54.000 -0.028 0.000 0.871 172 D CB 0.755 41.535 40.800 -0.033 0.000 0.943 172 D HN 0.375 nan 8.370 nan 0.000 0.518 173 T N 0.406 114.957 114.554 -0.005 0.000 3.286 173 T HA 0.034 4.385 4.350 0.002 0.000 0.237 173 T C 1.505 176.135 174.700 -0.117 0.000 0.969 173 T CA -0.274 61.783 62.100 -0.072 0.000 1.298 173 T CB -0.081 68.704 68.868 -0.138 0.000 1.053 173 T HN -0.060 nan 8.240 nan 0.000 0.402 174 L N 2.717 123.870 121.223 -0.118 0.000 2.549 174 L HA 0.113 4.454 4.340 0.002 0.000 0.230 174 L C 2.184 179.021 176.870 -0.055 0.000 1.162 174 L CA 0.860 55.664 54.840 -0.061 0.000 0.834 174 L CB -0.765 41.253 42.059 -0.068 0.000 0.947 174 L HN 0.145 nan 8.230 nan 0.000 0.452 175 V N -0.394 119.456 119.914 -0.106 0.000 2.287 175 V HA -0.337 3.784 4.120 0.002 0.000 0.248 175 V C 2.505 178.401 176.094 -0.329 0.000 1.053 175 V CA 2.216 64.387 62.300 -0.216 0.000 1.027 175 V CB -0.570 31.113 31.823 -0.233 0.000 0.646 175 V HN 0.670 nan 8.190 nan 0.000 0.447 176 H N -0.228 118.770 119.070 -0.120 0.000 2.319 176 H HA -0.162 4.395 4.556 0.002 0.000 0.299 176 H C 2.352 177.560 175.328 -0.199 0.000 1.092 176 H CA 2.122 58.049 56.048 -0.202 0.000 1.302 176 H CB -0.240 29.492 29.762 -0.050 0.000 1.373 176 H HN 0.509 nan 8.280 nan 0.000 0.497 177 E N 0.836 121.081 120.200 0.075 0.000 2.033 177 E HA -0.134 4.217 4.350 0.002 0.000 0.199 177 E C 2.480 179.080 176.600 -0.000 0.000 1.011 177 E CA 0.968 57.401 56.400 0.055 0.000 0.815 177 E CB -0.397 29.369 29.700 0.109 0.000 0.755 177 E HN 0.397 nan 8.360 nan 0.000 0.451 178 I N 0.794 121.339 120.570 -0.041 0.000 2.248 178 I HA -0.321 3.850 4.170 0.002 0.000 0.248 178 I C 2.145 178.341 176.117 0.131 0.000 1.107 178 I CA 1.645 62.957 61.300 0.020 0.000 1.373 178 I CB -0.343 37.617 38.000 -0.068 0.000 1.055 178 I HN 0.185 nan 8.210 nan 0.000 0.418 179 D N 0.512 120.799 120.400 -0.189 0.000 2.075 179 D HA -0.186 4.455 4.640 0.002 0.000 0.196 179 D C 2.183 178.267 176.300 -0.361 0.000 0.985 179 D CA 1.453 55.231 54.000 -0.369 0.000 0.834 179 D CB -0.090 40.096 40.800 -1.023 0.000 0.987 179 D HN 0.053 nan 8.370 nan 0.000 0.452 180 V N 0.196 119.959 119.914 -0.250 0.000 2.515 180 V HA -0.117 4.004 4.120 0.002 0.000 0.250 180 V C 2.319 178.425 176.094 0.019 0.000 1.058 180 V CA 1.252 63.492 62.300 -0.099 0.000 1.064 180 V CB -0.453 31.217 31.823 -0.255 0.000 0.675 180 V HN 0.329 nan 8.190 nan 0.000 0.461 181 L N 0.773 122.017 121.223 0.036 0.000 1.989 181 L HA -0.206 4.135 4.340 0.002 0.000 0.211 181 L C 2.722 179.654 176.870 0.103 0.000 1.071 181 L CA 2.362 57.275 54.840 0.122 0.000 0.749 181 L CB -1.144 41.034 42.059 0.199 0.000 0.890 181 L HN 0.629 nan 8.230 nan 0.000 0.431 182 H N -1.767 117.378 119.070 0.125 0.000 2.423 182 H HA -0.249 4.309 4.556 0.002 0.000 0.297 182 H C 2.116 177.459 175.328 0.026 0.000 1.075 182 H CA 1.382 57.386 56.048 -0.073 0.000 1.342 182 H CB -0.662 28.831 29.762 -0.449 0.000 1.395 182 H HN 0.524 nan 8.280 nan 0.000 0.530 183 W N 2.442 123.400 121.300 -0.571 0.000 2.355 183 W HA -0.119 4.542 4.660 0.002 0.000 0.309 183 W C 2.083 178.541 176.519 -0.101 0.000 1.206 183 W CA 1.327 58.495 57.345 -0.296 0.000 1.284 183 W CB -0.786 28.473 29.460 -0.334 0.000 1.145 183 W HN 0.127 nan 8.180 nan 0.000 0.502 184 L N 0.453 121.453 121.223 -0.372 0.000 1.976 184 L HA -0.235 4.106 4.340 0.002 0.000 0.209 184 L C 2.496 179.184 176.870 -0.303 0.000 1.071 184 L CA 2.197 56.725 54.840 -0.520 0.000 0.746 184 L CB -1.266 40.653 42.059 -0.232 0.000 0.890 184 L HN 0.044 nan 8.230 nan 0.000 0.432 185 V N -3.777 116.057 119.914 -0.134 0.000 3.306 185 V HA 0.070 4.191 4.120 0.002 0.000 0.264 185 V C 0.859 176.924 176.094 -0.048 0.000 1.149 185 V CA 0.592 62.852 62.300 -0.068 0.000 1.143 185 V CB -1.003 30.813 31.823 -0.011 0.000 0.767 185 V HN 0.746 nan 8.190 nan 0.000 0.476 186 N N 0.988 119.662 118.700 -0.044 0.000 2.746 186 N HA -0.185 4.556 4.740 0.002 0.000 0.250 186 N C -0.852 174.669 175.510 0.019 0.000 1.055 186 N CA 1.179 54.234 53.050 0.008 0.000 0.699 186 N CB -1.554 36.929 38.487 -0.006 0.000 0.919 186 N HN 0.873 nan 8.380 nan 0.000 0.548 187 D N -0.436 119.968 120.400 0.006 0.000 2.661 187 D HA 0.362 5.003 4.640 0.002 0.000 0.228 187 D C -1.305 174.903 176.300 -0.154 0.000 1.210 187 D CA -0.414 53.564 54.000 -0.036 0.000 0.826 187 D CB 1.062 41.852 40.800 -0.017 0.000 1.542 187 D HN 0.115 nan 8.370 nan 0.000 0.447 188 D N 1.466 121.773 120.400 -0.155 0.000 2.193 188 D HA 0.198 4.839 4.640 0.002 0.000 0.249 188 D C 0.419 176.594 176.300 -0.209 0.000 1.034 188 D CA -0.136 53.698 54.000 -0.277 0.000 0.902 188 D CB 0.691 41.416 40.800 -0.126 0.000 1.182 188 D HN 0.285 nan 8.370 nan 0.000 0.436 189 Y N 0.815 121.078 120.300 -0.062 0.000 2.546 189 Y HA 0.119 4.671 4.550 0.002 0.000 0.455 189 Y C 1.896 177.771 175.900 -0.043 0.000 1.363 189 Y CA -0.073 57.997 58.100 -0.050 0.000 2.050 189 Y CB 0.240 38.656 38.460 -0.074 0.000 1.778 189 Y HN 0.583 nan 8.280 nan 0.000 0.675 190 E N -2.093 118.202 120.200 0.158 0.000 2.063 190 E HA 0.076 4.427 4.350 0.002 0.000 0.261 190 E C -0.994 175.624 176.600 0.031 0.000 1.078 190 E CA 0.631 57.070 56.400 0.065 0.000 1.828 190 E CB -0.262 29.469 29.700 0.053 0.000 3.457 190 E HN 0.464 nan 8.360 nan 0.000 1.008 191 S N 0.596 116.307 115.700 0.018 0.000 2.570 191 S HA 0.703 5.174 4.470 0.002 0.000 0.286 191 S C -0.672 173.900 174.600 -0.047 0.000 1.099 191 S CA -0.246 57.946 58.200 -0.013 0.000 0.913 191 S CB 2.212 65.407 63.200 -0.008 0.000 1.085 191 S HN 0.609 nan 8.310 nan 0.000 0.480 192 V N -0.443 119.436 119.914 -0.059 0.000 2.462 192 V HA 0.593 4.714 4.120 0.002 0.000 0.288 192 V C -0.650 175.404 176.094 -0.068 0.000 1.020 192 V CA -0.535 61.713 62.300 -0.087 0.000 0.857 192 V CB 0.863 32.616 31.823 -0.117 0.000 1.013 192 V HN 1.063 nan 8.190 nan 0.000 0.431 193 Q N 2.872 122.632 119.800 -0.065 0.000 2.221 193 Q HA 0.818 5.159 4.340 0.002 0.000 0.242 193 Q C -1.437 174.513 176.000 -0.085 0.000 0.940 193 Q CA -0.696 55.073 55.803 -0.057 0.000 0.896 193 Q CB 2.240 30.953 28.738 -0.042 0.000 1.226 193 Q HN 0.799 nan 8.270 nan 0.000 0.463 194 V N 4.356 124.217 119.914 -0.089 0.000 2.638 194 V HA 0.489 4.610 4.120 0.002 0.000 0.306 194 V C -0.748 175.235 176.094 -0.185 0.000 1.052 194 V CA -0.608 61.589 62.300 -0.172 0.000 0.885 194 V CB 1.848 33.554 31.823 -0.195 0.000 0.999 194 V HN 0.679 nan 8.190 nan 0.000 0.424 195 I N 4.503 124.918 120.570 -0.258 0.000 2.447 195 I HA 0.445 4.616 4.170 0.002 0.000 0.287 195 I C -1.394 174.573 176.117 -0.251 0.000 1.023 195 I CA -0.638 60.564 61.300 -0.163 0.000 1.083 195 I CB 1.940 39.891 38.000 -0.081 0.000 1.245 195 I HN 0.503 nan 8.210 nan 0.000 0.434 196 Y N 6.269 126.555 120.300 -0.025 0.000 2.454 196 Y HA 0.401 4.952 4.550 0.002 0.000 0.345 196 Y C -1.929 173.947 175.900 -0.040 0.000 0.970 196 Y CA -1.947 56.135 58.100 -0.031 0.000 1.204 196 Y CB 0.380 38.825 38.460 -0.025 0.000 1.122 196 Y HN 0.389 nan 8.280 nan 0.000 0.514 197 P HA 0.080 nan 4.420 nan 0.000 0.274 197 P C -0.597 176.708 177.300 0.009 0.000 1.256 197 P CA -0.985 62.117 63.100 0.004 0.000 0.795 197 P CB 0.637 32.303 31.700 -0.056 0.000 1.038 198 K N 1.268 121.660 120.400 -0.015 0.000 2.513 198 K HA -0.132 4.189 4.320 0.002 0.000 0.275 198 K C 0.234 176.812 176.600 -0.037 0.000 1.025 198 K CA 0.409 56.684 56.287 -0.021 0.000 1.125 198 K CB 0.125 32.609 32.500 -0.027 0.000 0.843 198 K HN 0.311 nan 8.250 nan 0.000 0.486 199 K N 2.983 123.370 120.400 -0.021 0.000 2.326 199 K HA -0.004 4.318 4.320 0.002 0.000 0.275 199 K C -0.326 176.258 176.600 -0.026 0.000 1.018 199 K CA -0.287 55.987 56.287 -0.022 0.000 0.962 199 K CB 0.963 33.456 32.500 -0.012 0.000 0.953 199 K HN 0.580 nan 8.250 nan 0.000 0.475 200 S N 2.046 117.732 115.700 -0.023 0.000 2.576 200 S HA 0.053 4.525 4.470 0.002 0.000 0.276 200 S C 0.935 175.563 174.600 0.047 0.000 1.339 200 S CA -0.366 57.848 58.200 0.024 0.000 1.039 200 S CB 0.705 63.979 63.200 0.125 0.000 0.902 200 S HN 0.758 nan 8.310 nan 0.000 0.516 201 K N 3.058 123.490 120.400 0.055 0.000 2.365 201 K HA 0.023 4.344 4.320 0.002 0.000 0.199 201 K C 0.780 177.410 176.600 0.049 0.000 1.045 201 K CA 0.921 57.234 56.287 0.043 0.000 0.962 201 K CB -0.202 32.322 32.500 0.040 0.000 0.759 201 K HN 0.428 nan 8.250 nan 0.000 0.469 202 N N 1.212 119.958 118.700 0.076 0.000 2.446 202 N HA 0.035 4.776 4.740 0.002 0.000 0.179 202 N C 0.293 175.828 175.510 0.043 0.000 1.054 202 N CA 0.643 53.730 53.050 0.061 0.000 0.905 202 N CB 0.223 38.752 38.487 0.070 0.000 0.973 202 N HN 0.320 nan 8.380 nan 0.000 0.448 203 A N 0.829 123.680 122.820 0.052 0.000 2.316 203 A HA 0.520 4.841 4.320 0.002 0.000 0.284 203 A C 0.190 177.758 177.584 -0.027 0.000 1.115 203 A CA -0.469 51.577 52.037 0.014 0.000 0.812 203 A CB 0.378 19.397 19.000 0.033 0.000 1.064 203 A HN 0.151 nan 8.150 nan 0.000 0.489 204 L N 2.551 123.725 121.223 -0.083 0.000 2.418 204 L HA 0.238 4.579 4.340 0.002 0.000 0.265 204 L C -1.340 175.432 176.870 -0.163 0.000 1.143 204 L CA -1.574 53.204 54.840 -0.103 0.000 0.809 204 L CB 0.652 42.651 42.059 -0.101 0.000 1.124 204 L HN 0.525 nan 8.230 nan 0.000 0.456 205 P HA -0.252 nan 4.420 nan 0.000 0.217 205 P C 1.200 178.484 177.300 -0.026 0.000 1.158 205 P CA 1.673 64.764 63.100 -0.015 0.000 0.887 205 P CB -0.188 31.540 31.700 0.047 0.000 0.792 206 H N -2.121 116.960 119.070 0.018 0.000 2.555 206 H HA 0.100 4.657 4.556 0.002 0.000 0.269 206 H C 0.516 175.859 175.328 0.024 0.000 0.988 206 H CA 0.027 56.083 56.048 0.012 0.000 1.178 206 H CB -0.413 29.357 29.762 0.014 0.000 1.373 206 H HN 0.113 nan 8.280 nan 0.000 0.588 207 L N 1.842 122.845 121.223 -0.367 0.000 2.309 207 L HA 0.314 4.655 4.340 0.002 0.000 0.282 207 L C -0.489 176.352 176.870 -0.049 0.000 1.036 207 L CA -0.805 53.929 54.840 -0.177 0.000 0.806 207 L CB 1.752 43.673 42.059 -0.230 0.000 1.220 207 L HN -0.062 nan 8.230 nan 0.000 0.429 208 K N 3.776 124.196 120.400 0.034 0.000 2.268 208 K HA 0.356 4.677 4.320 0.002 0.000 0.276 208 K C -1.323 175.379 176.600 0.169 0.000 1.080 208 K CA -0.310 56.023 56.287 0.076 0.000 0.910 208 K CB 0.543 33.063 32.500 0.034 0.000 1.163 208 K HN 0.503 nan 8.250 nan 0.000 0.465 209 D N 3.890 124.358 120.400 0.112 0.000 2.890 209 D HA 0.309 4.951 4.640 0.002 0.000 0.233 209 D C -2.688 173.615 176.300 0.006 0.000 1.306 209 D CA -1.807 52.258 54.000 0.108 0.000 0.929 209 D CB 2.041 42.921 40.800 0.133 0.000 1.512 209 D HN 0.099 nan 8.370 nan 0.000 0.568 210 P HA 0.428 nan 4.420 nan 0.000 0.306 210 P C -1.066 176.231 177.300 -0.004 0.000 1.309 210 P CA -0.514 62.541 63.100 -0.076 0.000 0.759 210 P CB 0.799 32.311 31.700 -0.314 0.000 1.314 211 Q N -1.050 118.721 119.800 -0.048 0.000 2.462 211 Q HA 0.652 4.994 4.340 0.002 0.000 0.285 211 Q C -1.096 174.815 176.000 -0.150 0.000 1.035 211 Q CA -0.638 55.060 55.803 -0.173 0.000 0.799 211 Q CB 2.335 30.942 28.738 -0.219 0.000 1.452 211 Q HN 0.274 nan 8.270 nan 0.000 0.404 212 I N 1.346 121.793 120.570 -0.205 0.000 2.545 212 I HA 0.471 4.642 4.170 0.002 0.000 0.292 212 I C -0.992 175.033 176.117 -0.153 0.000 1.040 212 I CA -1.101 60.120 61.300 -0.131 0.000 1.068 212 I CB 2.273 40.217 38.000 -0.093 0.000 1.251 212 I HN 0.285 nan 8.210 nan 0.000 0.424 213 V N 6.813 126.662 119.914 -0.108 0.000 2.380 213 V HA 0.286 4.407 4.120 0.002 0.000 0.286 213 V C 0.042 176.083 176.094 -0.089 0.000 1.015 213 V CA -0.658 61.573 62.300 -0.115 0.000 0.834 213 V CB 1.679 33.430 31.823 -0.121 0.000 1.009 213 V HN 0.390 nan 8.190 nan 0.000 0.428 214 V N 6.328 126.194 119.914 -0.081 0.000 2.732 214 V HA 0.486 4.607 4.120 0.002 0.000 0.297 214 V C 0.010 176.053 176.094 -0.086 0.000 1.060 214 V CA -0.161 62.102 62.300 -0.062 0.000 1.038 214 V CB 1.519 33.317 31.823 -0.042 0.000 1.003 214 V HN 0.686 nan 8.190 nan 0.000 0.481 215 I N 3.389 123.908 120.570 -0.084 0.000 2.571 215 I HA 0.355 4.526 4.170 0.002 0.000 0.286 215 I C -0.367 175.724 176.117 -0.043 0.000 1.134 215 I CA -0.381 60.849 61.300 -0.115 0.000 1.052 215 I CB 2.020 39.866 38.000 -0.256 0.000 1.237 215 I HN 0.658 nan 8.210 nan 0.000 0.435 216 E N 3.962 124.158 120.200 -0.008 0.000 2.248 216 E HA 0.577 4.928 4.350 0.002 0.000 0.272 216 E C -0.391 176.269 176.600 0.099 0.000 1.008 216 E CA -0.707 55.715 56.400 0.036 0.000 0.856 216 E CB 2.055 31.768 29.700 0.022 0.000 1.120 216 E HN 0.602 nan 8.360 nan 0.000 0.397 217 T N -1.794 112.825 114.554 0.107 0.000 2.940 217 T HA 0.300 4.651 4.350 0.002 0.000 0.288 217 T C 0.850 175.585 174.700 0.058 0.000 1.045 217 T CA -0.967 61.205 62.100 0.119 0.000 1.018 217 T CB 1.623 70.563 68.868 0.120 0.000 1.151 217 T HN 0.310 nan 8.240 nan 0.000 0.529 218 K N 0.226 120.650 120.400 0.039 0.000 2.152 218 K HA -0.074 4.247 4.320 0.002 0.000 0.206 218 K C 2.321 178.934 176.600 0.021 0.000 1.048 218 K CA 1.575 57.877 56.287 0.025 0.000 0.933 218 K CB -0.763 31.748 32.500 0.018 0.000 0.721 218 K HN 0.804 nan 8.250 nan 0.000 0.447 219 G N -0.302 108.510 108.800 0.020 0.000 2.421 219 G HA2 -0.058 3.903 3.960 0.002 0.000 0.217 219 G HA3 -0.058 3.903 3.960 0.002 0.000 0.217 219 G C 0.853 175.762 174.900 0.015 0.000 1.143 219 G CA 0.849 45.959 45.100 0.015 0.000 0.784 219 G HN 0.458 nan 8.290 nan 0.000 0.541 220 G N -0.750 108.063 108.800 0.022 0.000 2.145 220 G HA2 -0.176 3.786 3.960 0.002 0.000 0.145 220 G HA3 -0.176 3.786 3.960 0.002 0.000 0.145 220 G C 0.092 175.002 174.900 0.016 0.000 1.017 220 G CA -0.247 44.864 45.100 0.018 0.000 0.682 220 G HN 0.395 nan 8.290 nan 0.000 0.504 221 I N 1.363 121.947 120.570 0.024 0.000 2.371 221 I HA 0.392 4.563 4.170 0.002 0.000 0.290 221 I C 0.480 176.608 176.117 0.017 0.000 1.028 221 I CA -0.818 60.493 61.300 0.017 0.000 1.345 221 I CB 1.582 39.598 38.000 0.027 0.000 1.407 221 I HN -0.108 nan 8.210 nan 0.000 0.501 222 V N 7.965 127.874 119.914 -0.008 0.000 2.398 222 V HA 0.422 4.543 4.120 0.002 0.000 0.286 222 V C 0.030 176.097 176.094 -0.044 0.000 1.026 222 V CA -0.446 61.845 62.300 -0.015 0.000 0.868 222 V CB 1.441 33.260 31.823 -0.007 0.000 0.982 222 V HN 0.454 nan 8.190 nan 0.000 0.443 223 I N 5.882 126.432 120.570 -0.035 0.000 2.382 223 I HA 0.412 4.584 4.170 0.002 0.000 0.285 223 I C -0.146 175.954 176.117 -0.029 0.000 1.007 223 I CA -0.443 60.830 61.300 -0.045 0.000 1.142 223 I CB 1.295 39.273 38.000 -0.037 0.000 1.289 223 I HN 0.694 nan 8.210 nan 0.000 0.453 224 N N 6.083 124.789 118.700 0.011 0.000 2.425 224 N HA 0.646 5.387 4.740 0.002 0.000 0.268 224 N C -0.885 174.652 175.510 0.044 0.000 0.991 224 N CA -0.616 52.453 53.050 0.032 0.000 0.931 224 N CB 2.585 41.115 38.487 0.071 0.000 1.130 224 N HN 0.547 nan 8.380 nan 0.000 0.493 225 A N 2.030 124.857 122.820 0.011 0.000 2.285 225 A HA 0.203 4.524 4.320 0.002 0.000 0.310 225 A C 0.037 177.635 177.584 0.024 0.000 1.266 225 A CA -0.780 51.273 52.037 0.028 0.000 0.832 225 A CB 0.671 19.676 19.000 0.009 0.000 1.163 225 A HN 0.808 nan 8.150 nan 0.000 0.499 226 E N 2.771 123.002 120.200 0.052 0.000 2.338 226 E HA 0.428 4.779 4.350 0.002 0.000 0.272 226 E C -1.115 175.533 176.600 0.081 0.000 1.029 226 E CA -0.090 56.341 56.400 0.051 0.000 0.872 226 E CB 0.486 30.227 29.700 0.069 0.000 1.015 226 E HN 0.589 nan 8.360 nan 0.000 0.417 227 I N 5.424 126.032 120.570 0.064 0.000 2.476 227 I HA 0.187 4.359 4.170 0.002 0.000 0.281 227 I C -1.382 174.824 176.117 0.148 0.000 1.040 227 I CA -0.867 60.482 61.300 0.080 0.000 1.094 227 I CB 1.080 39.090 38.000 0.017 0.000 1.219 227 I HN 0.484 nan 8.210 nan 0.000 0.450 228 Y N 7.488 127.782 120.300 -0.011 0.000 2.373 228 Y HA 0.405 4.956 4.550 0.002 0.000 0.327 228 Y C -0.147 175.715 175.900 -0.063 0.000 1.036 228 Y CA -1.603 56.481 58.100 -0.027 0.000 1.265 228 Y CB 1.731 40.188 38.460 -0.006 0.000 1.108 228 Y HN 0.315 nan 8.280 nan 0.000 0.471 229 V N 2.466 122.364 119.914 -0.028 0.000 3.063 229 V HA 0.505 4.626 4.120 0.002 0.000 0.379 229 V C -0.222 175.695 176.094 -0.294 0.000 1.310 229 V CA 0.210 62.371 62.300 -0.231 0.000 1.333 229 V CB -0.268 31.331 31.823 -0.373 0.000 1.331 229 V HN 0.781 nan 8.190 nan 0.000 0.527 230 N N 0.128 118.529 118.700 -0.498 0.000 2.423 230 N HA 0.098 4.839 4.740 0.002 0.000 0.262 230 N C 1.117 176.221 175.510 -0.678 0.000 1.467 230 N CA 0.656 53.477 53.050 -0.383 0.000 0.847 230 N CB 0.996 39.432 38.487 -0.085 0.000 1.394 230 N HN 0.773 nan 8.380 nan 0.000 0.495 231 C N 0.223 118.905 119.300 -1.029 0.000 2.432 231 C HA 0.184 4.646 4.460 0.002 0.000 0.280 231 C C 1.837 176.603 174.990 -0.374 0.000 1.353 231 C CA 0.856 59.306 59.018 -0.946 0.000 1.766 231 C CB -0.558 26.677 27.740 -0.842 0.000 1.924 231 C HN 0.679 nan 8.230 nan 0.000 0.509 232 K N -0.783 119.420 120.400 -0.328 0.000 3.409 232 K HA -0.328 3.993 4.320 0.002 0.000 0.416 232 K C 1.175 177.724 176.600 -0.085 0.000 0.454 232 K CA 1.830 58.034 56.287 -0.137 0.000 1.833 232 K CB -2.222 30.259 32.500 -0.032 0.000 0.856 232 K HN 0.710 nan 8.250 nan 0.000 0.446 233 Y N -0.576 119.696 120.300 -0.047 0.000 2.439 233 Y HA 0.386 4.937 4.550 0.002 0.000 0.292 233 Y C 0.914 176.808 175.900 -0.010 0.000 1.130 233 Y CA 1.206 59.293 58.100 -0.021 0.000 1.254 233 Y CB 0.087 38.537 38.460 -0.017 0.000 1.000 233 Y HN 0.377 nan 8.280 nan 0.000 0.554 234 G N -0.939 107.601 108.800 -0.432 0.000 2.333 234 G HA2 0.148 4.109 3.960 0.002 0.000 0.288 234 G HA3 0.148 4.109 3.960 0.002 0.000 0.288 234 G C -2.313 172.450 174.900 -0.229 0.000 1.286 234 G CA -0.792 44.201 45.100 -0.179 0.000 0.865 234 G HN 0.266 nan 8.290 nan 0.000 0.506 235 Y N 1.661 121.887 120.300 -0.124 0.000 2.342 235 Y HA 0.665 5.216 4.550 0.002 0.000 0.338 235 Y C -1.059 174.827 175.900 -0.024 0.000 0.965 235 Y CA -0.612 57.452 58.100 -0.060 0.000 1.159 235 Y CB 1.703 40.187 38.460 0.040 0.000 1.157 235 Y HN 0.481 nan 8.280 nan 0.000 0.486 236 D N 6.520 126.652 120.400 -0.445 0.000 2.964 236 D HA 0.364 5.005 4.640 0.002 0.000 0.234 236 D C -1.558 174.542 176.300 -0.333 0.000 1.223 236 D CA -0.314 53.550 54.000 -0.227 0.000 0.889 236 D CB 1.715 42.533 40.800 0.030 0.000 1.609 236 D HN 0.430 nan 8.370 nan 0.000 0.523 237 I N 3.271 123.705 120.570 -0.226 0.000 2.410 237 I HA 0.292 4.463 4.170 0.002 0.000 0.286 237 I C -0.185 175.900 176.117 -0.052 0.000 1.009 237 I CA -0.652 60.547 61.300 -0.168 0.000 1.111 237 I CB 1.399 39.352 38.000 -0.078 0.000 1.262 237 I HN 0.239 nan 8.210 nan 0.000 0.443 238 Q N 4.159 123.952 119.800 -0.012 0.000 2.342 238 Q HA 0.529 4.870 4.340 0.002 0.000 0.267 238 Q C -0.945 175.078 176.000 0.038 0.000 1.038 238 Q CA -0.344 55.463 55.803 0.006 0.000 0.832 238 Q CB 3.315 32.066 28.738 0.022 0.000 1.323 238 Q HN 0.741 nan 8.270 nan 0.000 0.448 239 C N 2.069 121.377 119.300 0.013 0.000 2.705 239 C HA 0.457 4.918 4.460 0.002 0.000 0.369 239 C C -1.010 173.990 174.990 0.017 0.000 1.069 239 C CA -0.316 58.725 59.018 0.038 0.000 1.260 239 C CB 0.892 28.670 27.740 0.063 0.000 1.764 239 C HN 0.985 nan 8.230 nan 0.000 0.469 240 E N 4.843 125.074 120.200 0.053 0.000 2.199 240 E HA 0.712 5.063 4.350 0.002 0.000 0.269 240 E C -1.184 175.429 176.600 0.022 0.000 0.899 240 E CA -0.619 55.813 56.400 0.052 0.000 0.772 240 E CB 1.297 31.065 29.700 0.113 0.000 1.155 240 E HN 0.764 nan 8.360 nan 0.000 0.408 241 I N 4.798 125.371 120.570 0.004 0.000 2.437 241 I HA 0.217 4.388 4.170 0.002 0.000 0.279 241 I C -0.640 175.467 176.117 -0.016 0.000 1.028 241 I CA -0.978 60.306 61.300 -0.026 0.000 1.142 241 I CB 1.638 39.626 38.000 -0.020 0.000 1.266 241 I HN 0.295 nan 8.210 nan 0.000 0.461 242 V N 5.478 125.372 119.914 -0.034 0.000 2.555 242 V HA 0.510 4.631 4.120 0.002 0.000 0.286 242 V C 0.914 177.001 176.094 -0.011 0.000 1.044 242 V CA -0.076 62.223 62.300 -0.002 0.000 1.026 242 V CB 0.951 32.788 31.823 0.024 0.000 0.981 242 V HN 0.877 nan 8.190 nan 0.000 0.480 243 G N 2.673 111.474 108.800 0.002 0.000 3.016 243 G HA2 0.472 4.433 3.960 0.002 0.000 0.270 243 G HA3 0.472 4.433 3.960 0.002 0.000 0.270 243 G C 0.281 175.184 174.900 0.006 0.000 1.352 243 G CA -0.358 44.743 45.100 0.002 0.000 1.060 243 G HN 0.626 nan 8.290 nan 0.000 0.538 244 E N -0.726 119.478 120.200 0.006 0.000 2.106 244 E HA -0.056 4.295 4.350 0.002 0.000 0.192 244 E C 0.490 177.094 176.600 0.008 0.000 0.984 244 E CA 1.192 57.595 56.400 0.005 0.000 0.806 244 E CB 0.254 29.954 29.700 0.001 0.000 0.750 244 E HN 0.350 nan 8.360 nan 0.000 0.458 245 D N -1.341 119.065 120.400 0.009 0.000 2.520 245 D HA 0.225 4.867 4.640 0.002 0.000 0.223 245 D C 0.100 176.407 176.300 0.011 0.000 1.186 245 D CA 0.242 54.248 54.000 0.010 0.000 0.821 245 D CB 1.588 42.394 40.800 0.011 0.000 1.072 245 D HN 0.146 nan 8.370 nan 0.000 0.518 246 G N -0.135 108.672 108.800 0.011 0.000 2.451 246 G HA2 0.532 4.493 3.960 0.002 0.000 0.292 246 G HA3 0.532 4.493 3.960 0.002 0.000 0.292 246 G C -1.779 173.128 174.900 0.011 0.000 1.427 246 G CA -0.744 44.363 45.100 0.011 0.000 0.792 246 G HN -0.022 nan 8.290 nan 0.000 0.498 247 I N 0.894 121.470 120.570 0.011 0.000 2.545 247 I HA 0.533 4.704 4.170 0.002 0.000 0.292 247 I C -0.207 175.913 176.117 0.005 0.000 1.040 247 I CA -0.968 60.340 61.300 0.013 0.000 1.068 247 I CB 2.076 40.090 38.000 0.024 0.000 1.251 247 I HN 0.642 nan 8.210 nan 0.000 0.424 248 I N 2.301 122.871 120.570 -0.001 0.000 2.646 248 I HA 0.700 4.871 4.170 0.002 0.000 0.299 248 I C -1.051 175.058 176.117 -0.014 0.000 1.036 248 I CA -0.725 60.569 61.300 -0.011 0.000 1.074 248 I CB 2.287 40.276 38.000 -0.019 0.000 1.258 248 I HN 0.578 nan 8.210 nan 0.000 0.430 249 K N 4.135 124.520 120.400 -0.026 0.000 2.502 249 K HA 0.502 4.823 4.320 0.002 0.000 0.257 249 K C -1.688 174.872 176.600 -0.068 0.000 0.938 249 K CA -0.836 55.431 56.287 -0.034 0.000 0.819 249 K CB 2.752 35.241 32.500 -0.018 0.000 1.333 249 K HN 0.731 nan 8.250 nan 0.000 0.434 250 L N 5.179 126.341 121.223 -0.102 0.000 2.410 250 L HA 0.294 4.635 4.340 0.002 0.000 0.273 250 L C -2.049 174.752 176.870 -0.115 0.000 1.152 250 L CA -0.812 53.930 54.840 -0.163 0.000 0.855 250 L CB 0.327 42.229 42.059 -0.262 0.000 1.129 250 L HN 0.570 nan 8.230 nan 0.000 0.463 251 P HA 0.097 nan 4.420 nan 0.000 0.272 251 P C -1.005 176.243 177.300 -0.086 0.000 1.240 251 P CA -0.403 62.649 63.100 -0.081 0.000 0.791 251 P CB 0.477 32.135 31.700 -0.070 0.000 0.978 252 E N 0.887 121.044 120.200 -0.072 0.000 2.374 252 E HA 0.248 4.599 4.350 0.002 0.000 0.260 252 E C -1.981 174.574 176.600 -0.076 0.000 1.101 252 E CA -1.576 54.782 56.400 -0.071 0.000 0.907 252 E CB -0.718 28.944 29.700 -0.064 0.000 1.014 252 E HN 0.346 nan 8.360 nan 0.000 0.427 253 P HA 0.050 nan 4.420 nan 0.000 0.271 253 P C -0.568 176.693 177.300 -0.065 0.000 1.233 253 P CA 0.065 63.114 63.100 -0.086 0.000 0.764 253 P CB 0.426 32.071 31.700 -0.092 0.000 0.825 254 S N 1.821 117.486 115.700 -0.058 0.000 2.643 254 S HA 0.166 4.637 4.470 0.002 0.000 0.310 254 S C 0.478 175.052 174.600 -0.044 0.000 1.253 254 S CA 0.461 58.633 58.200 -0.046 0.000 1.047 254 S CB -0.222 62.956 63.200 -0.036 0.000 0.767 254 S HN 0.599 nan 8.310 nan 0.000 0.498 255 S N 1.307 116.982 115.700 -0.042 0.000 2.596 255 S HA 0.598 5.070 4.470 0.002 0.000 0.270 255 S C -0.810 173.769 174.600 -0.035 0.000 1.155 255 S CA -1.065 57.111 58.200 -0.040 0.000 0.827 255 S CB 0.704 63.874 63.200 -0.050 0.000 1.130 255 S HN 0.673 nan 8.310 nan 0.000 0.467 256 I N 2.126 122.680 120.570 -0.026 0.000 2.428 256 I HA 0.625 4.796 4.170 0.002 0.000 0.289 256 I C 0.418 176.523 176.117 -0.019 0.000 1.019 256 I CA -0.540 60.754 61.300 -0.011 0.000 1.351 256 I CB 1.460 39.461 38.000 0.001 0.000 1.412 256 I HN 0.599 nan 8.210 nan 0.000 0.513 257 S N 6.748 122.449 115.700 0.002 0.000 2.585 257 S HA 0.554 5.025 4.470 0.002 0.000 0.273 257 S C -0.539 174.111 174.600 0.085 0.000 1.339 257 S CA -0.694 57.508 58.200 0.002 0.000 1.028 257 S CB 1.569 64.841 63.200 0.121 0.000 0.906 257 S HN 0.744 nan 8.310 nan 0.000 0.528 258 L N 1.666 122.951 121.223 0.104 0.000 2.438 258 L HA 0.572 4.913 4.340 0.002 0.000 0.270 258 L C -0.859 176.147 176.870 0.227 0.000 0.972 258 L CA -0.472 54.446 54.840 0.129 0.000 0.831 258 L CB 1.902 43.995 42.059 0.056 0.000 1.273 258 L HN 0.825 nan 8.230 nan 0.000 0.405 259 R N 4.819 125.431 120.500 0.186 0.000 2.246 259 R HA 0.649 4.990 4.340 0.002 0.000 0.332 259 R C -0.933 175.411 176.300 0.073 0.000 0.974 259 R CA -0.584 55.602 56.100 0.143 0.000 0.837 259 R CB 1.275 31.599 30.300 0.041 0.000 1.145 259 R HN 0.589 nan 8.270 nan 0.000 0.467 260 K N 1.291 121.733 120.400 0.069 0.000 2.575 260 K HA 0.082 4.403 4.320 0.002 0.000 0.279 260 K C -0.936 175.685 176.600 0.036 0.000 0.969 260 K CA -0.664 55.647 56.287 0.041 0.000 0.868 260 K CB 1.507 34.029 32.500 0.036 0.000 1.457 260 K HN 0.553 nan 8.250 nan 0.000 0.426 261 E N 1.015 121.229 120.200 0.023 0.000 2.122 261 E HA -0.289 4.062 4.350 0.002 0.000 0.198 261 E C 0.336 176.950 176.600 0.022 0.000 1.352 261 E CA 0.970 57.382 56.400 0.019 0.000 0.705 261 E CB -1.560 28.151 29.700 0.017 0.000 1.084 261 E HN 0.986 nan 8.360 nan 0.000 0.337 262 G N 0.142 108.956 108.800 0.023 0.000 2.155 262 G HA2 -0.368 3.593 3.960 0.002 0.000 0.257 262 G HA3 -0.368 3.593 3.960 0.002 0.000 0.257 262 G C 0.109 175.034 174.900 0.040 0.000 0.983 262 G CA 0.695 45.810 45.100 0.024 0.000 0.676 262 G HN 0.335 nan 8.290 nan 0.000 0.528 263 R N -1.137 119.398 120.500 0.059 0.000 2.744 263 R HA 0.580 4.921 4.340 0.002 0.000 0.279 263 R C -1.547 174.855 176.300 0.171 0.000 0.977 263 R CA -0.949 55.204 56.100 0.088 0.000 0.906 263 R CB 1.627 31.958 30.300 0.052 0.000 1.197 263 R HN 0.145 nan 8.270 nan 0.000 0.463 264 F N 2.618 122.560 119.950 -0.013 0.000 2.347 264 F HA 0.379 4.907 4.527 0.001 0.000 0.366 264 F C -0.573 175.217 175.800 -0.016 0.000 1.107 264 F CA -0.873 57.119 58.000 -0.013 0.000 1.058 264 F CB 0.881 39.873 39.000 -0.013 0.000 1.236 264 F HN 0.513 nan 8.300 nan 0.000 0.456 265 S N 2.949 118.549 115.700 -0.167 0.000 2.599 265 S HA 0.902 5.373 4.470 0.002 0.000 0.287 265 S C -0.379 174.062 174.600 -0.265 0.000 1.105 265 S CA -0.518 57.547 58.200 -0.225 0.000 0.899 265 S CB 1.870 65.020 63.200 -0.082 0.000 1.100 265 S HN 0.648 nan 8.310 nan 0.000 0.482 266 T N -1.242 113.179 114.554 -0.222 0.000 2.905 266 T HA 0.656 5.007 4.350 0.002 0.000 0.283 266 T C -1.146 173.500 174.700 -0.089 0.000 1.031 266 T CA -0.675 61.333 62.100 -0.154 0.000 1.002 266 T CB 1.020 69.792 68.868 -0.161 0.000 1.200 266 T HN 0.583 nan 8.240 nan 0.000 0.560 267 D N -0.288 120.075 120.400 -0.060 0.000 2.177 267 D HA 0.504 5.145 4.640 0.002 0.000 0.247 267 D C -0.626 175.666 176.300 -0.013 0.000 1.063 267 D CA -0.545 53.437 54.000 -0.030 0.000 0.867 267 D CB 0.694 41.480 40.800 -0.023 0.000 1.168 267 D HN 0.489 nan 8.370 nan 0.000 0.445 268 I N 3.857 124.438 120.570 0.019 0.000 2.354 268 I HA 0.235 4.406 4.170 0.002 0.000 0.292 268 I C 0.248 176.404 176.117 0.065 0.000 0.989 268 I CA -0.914 60.423 61.300 0.061 0.000 1.188 268 I CB 1.196 39.280 38.000 0.140 0.000 1.342 268 I HN 0.223 nan 8.210 nan 0.000 0.457 269 L N 5.366 126.628 121.223 0.065 0.000 2.492 269 L HA -0.001 4.340 4.340 0.002 0.000 0.280 269 L C 0.892 177.810 176.870 0.080 0.000 1.240 269 L CA 0.336 55.210 54.840 0.056 0.000 0.831 269 L CB 0.239 42.335 42.059 0.062 0.000 1.100 269 L HN 0.700 nan 8.230 nan 0.000 0.505 270 M N -0.111 119.510 119.600 0.035 0.000 2.279 270 M HA 0.229 4.710 4.480 0.002 0.000 0.306 270 M C -0.982 175.322 176.300 0.006 0.000 0.965 270 M CA 0.391 55.713 55.300 0.035 0.000 1.038 270 M CB 0.492 33.099 32.600 0.011 0.000 1.636 270 M HN 0.359 nan 8.290 nan 0.000 0.574 271 D N -0.143 120.206 120.400 -0.085 0.000 2.620 271 D HA 0.157 4.798 4.640 0.002 0.000 0.252 271 D C 0.630 176.638 176.300 -0.488 0.000 1.207 271 D CA -0.294 53.555 54.000 -0.251 0.000 0.884 271 D CB 0.519 41.143 40.800 -0.293 0.000 1.262 271 D HN 0.313 nan 8.370 nan 0.000 0.552 272 W N 2.389 123.282 121.300 -0.678 0.000 2.336 272 W HA -0.251 4.410 4.660 0.002 0.000 0.277 272 W C 0.713 176.991 176.519 -0.402 0.000 1.211 272 W CA 0.652 57.317 57.345 -1.133 0.000 1.187 272 W CB -0.622 28.360 29.460 -0.798 0.000 1.132 272 W HN 0.338 nan 8.180 nan 0.000 0.562 273 Q N 1.011 120.112 119.800 -1.165 0.000 2.050 273 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 273 Q C 2.472 178.258 176.000 -0.357 0.000 0.980 273 Q CA 2.628 57.877 55.803 -0.923 0.000 0.840 273 Q CB -0.501 27.665 28.738 -0.954 0.000 0.898 273 Q HN 0.303 nan 8.270 nan 0.000 0.424 274 R N -0.172 120.137 120.500 -0.319 0.000 2.148 274 R HA -0.067 4.274 4.340 0.002 0.000 0.227 274 R C 2.178 178.385 176.300 -0.156 0.000 1.103 274 R CA 1.011 56.997 56.100 -0.189 0.000 0.983 274 R CB -0.123 30.081 30.300 -0.160 0.000 0.874 274 R HN 0.027 nan 8.270 nan 0.000 0.451 275 R N 0.327 120.730 120.500 -0.162 0.000 2.096 275 R HA -0.093 4.248 4.340 0.002 0.000 0.235 275 R C 0.503 176.537 176.300 -0.444 0.000 1.127 275 R CA 1.583 57.547 56.100 -0.226 0.000 0.968 275 R CB -0.042 30.231 30.300 -0.045 0.000 0.861 275 R HN 0.139 nan 8.270 nan 0.000 0.440 276 F N -1.268 118.617 119.950 -0.109 0.000 2.775 276 F HA 0.244 4.772 4.527 0.002 0.000 0.313 276 F C 1.212 176.776 175.800 -0.393 0.000 1.121 276 F CA -0.342 57.523 58.000 -0.225 0.000 1.206 276 F CB 0.497 39.323 39.000 -0.291 0.000 1.052 276 F HN -0.168 nan 8.300 nan 0.000 0.524 277 V N 0.964 120.816 119.914 -0.103 0.000 2.317 277 V HA -0.354 3.767 4.120 0.002 0.000 0.251 277 V C 2.280 178.378 176.094 0.007 0.000 1.065 277 V CA 2.669 64.952 62.300 -0.029 0.000 1.049 277 V CB -0.329 31.492 31.823 -0.004 0.000 0.651 277 V HN 0.334 nan 8.190 nan 0.000 0.450 278 A N -0.507 122.315 122.820 0.003 0.000 1.969 278 A HA 0.074 4.395 4.320 0.002 0.000 0.218 278 A C 2.417 180.049 177.584 0.080 0.000 1.169 278 A CA 1.935 53.997 52.037 0.042 0.000 0.635 278 A CB -0.891 18.129 19.000 0.034 0.000 0.810 278 A HN 0.935 nan 8.150 nan 0.000 0.445 279 A N -1.151 121.721 122.820 0.087 0.000 1.930 279 A HA -0.008 4.313 4.320 0.002 0.000 0.217 279 A C 2.031 179.734 177.584 0.199 0.000 1.175 279 A CA 1.423 53.560 52.037 0.167 0.000 0.627 279 A CB -0.701 18.430 19.000 0.219 0.000 0.815 279 A HN 0.528 nan 8.150 nan 0.000 0.443 280 Y N 0.880 121.302 120.300 0.203 0.000 2.145 280 Y HA -0.174 4.377 4.550 0.002 0.000 0.286 280 Y C 2.241 178.182 175.900 0.069 0.000 1.145 280 Y CA 1.040 59.244 58.100 0.173 0.000 1.148 280 Y CB -0.999 37.557 38.460 0.160 0.000 0.981 280 Y HN 0.320 nan 8.280 nan 0.000 0.507 281 D N -0.408 120.111 120.400 0.199 0.000 2.104 281 D HA -0.153 4.488 4.640 0.002 0.000 0.194 281 D C 2.387 178.680 176.300 -0.011 0.000 0.994 281 D CA 1.539 55.583 54.000 0.073 0.000 0.830 281 D CB -0.633 40.200 40.800 0.054 0.000 0.959 281 D HN 0.156 nan 8.370 nan 0.000 0.452 282 V N 0.862 120.763 119.914 -0.021 0.000 2.407 282 V HA -0.213 3.908 4.120 0.002 0.000 0.248 282 V C 2.370 178.229 176.094 -0.391 0.000 1.055 282 V CA 1.660 63.877 62.300 -0.139 0.000 1.049 282 V CB -0.479 31.306 31.823 -0.062 0.000 0.662 282 V HN 0.233 nan 8.190 nan 0.000 0.455 283 E N 0.295 120.302 120.200 -0.322 0.000 2.007 283 E HA -0.215 4.136 4.350 0.002 0.000 0.194 283 E C 2.272 178.698 176.600 -0.290 0.000 0.999 283 E CA 1.688 57.839 56.400 -0.415 0.000 0.811 283 E CB -0.052 29.773 29.700 0.208 0.000 0.762 283 E HN 0.401 nan 8.360 nan 0.000 0.450 284 I N 1.260 121.682 120.570 -0.247 0.000 2.208 284 I HA -0.249 3.922 4.170 0.002 0.000 0.245 284 I C 2.597 178.636 176.117 -0.131 0.000 1.097 284 I CA 1.318 62.435 61.300 -0.305 0.000 1.363 284 I CB -1.532 36.294 38.000 -0.289 0.000 1.051 284 I HN 0.272 nan 8.210 nan 0.000 0.413 285 Q N 1.099 120.820 119.800 -0.132 0.000 2.135 285 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 285 Q C 1.852 177.785 176.000 -0.111 0.000 0.981 285 Q CA 2.135 57.875 55.803 -0.104 0.000 0.856 285 Q CB -0.320 28.360 28.738 -0.096 0.000 0.902 285 Q HN 0.502 nan 8.270 nan 0.000 0.425 286 D N -1.189 119.110 120.400 -0.167 0.000 2.144 286 D HA -0.173 4.468 4.640 0.002 0.000 0.199 286 D C 1.472 177.754 176.300 -0.031 0.000 0.984 286 D CA 0.954 54.874 54.000 -0.133 0.000 0.834 286 D CB -0.308 40.335 40.800 -0.261 0.000 0.955 286 D HN 0.334 nan 8.370 nan 0.000 0.465 287 F N 0.946 120.800 119.950 -0.160 0.000 2.069 287 F HA -0.113 4.416 4.527 0.002 0.000 0.298 287 F C 2.040 177.749 175.800 -0.151 0.000 1.113 287 F CA 1.457 59.384 58.000 -0.122 0.000 1.214 287 F CB -0.542 38.357 39.000 -0.169 0.000 0.978 287 F HN -0.007 nan 8.300 nan 0.000 0.474 288 I N 0.267 120.735 120.570 -0.171 0.000 2.076 288 I HA -0.340 3.831 4.170 0.002 0.000 0.237 288 I C 2.158 178.127 176.117 -0.247 0.000 1.059 288 I CA 1.826 62.973 61.300 -0.255 0.000 1.317 288 I CB -0.757 37.173 38.000 -0.118 0.000 1.037 288 I HN 0.074 nan 8.210 nan 0.000 0.398 289 D N 0.263 120.568 120.400 -0.159 0.000 2.158 289 D HA -0.194 4.447 4.640 0.002 0.000 0.197 289 D C 2.276 178.487 176.300 -0.149 0.000 0.995 289 D CA 1.509 55.431 54.000 -0.129 0.000 0.846 289 D CB -0.312 40.435 40.800 -0.088 0.000 0.941 289 D HN 0.178 nan 8.370 nan 0.000 0.456 290 S N -0.571 115.027 115.700 -0.171 0.000 2.383 290 S HA -0.042 4.429 4.470 0.002 0.000 0.227 290 S C 2.032 176.479 174.600 -0.254 0.000 1.026 290 S CA 0.382 58.486 58.200 -0.162 0.000 0.981 290 S CB -0.126 63.007 63.200 -0.111 0.000 0.818 290 S HN 0.174 nan 8.310 nan 0.000 0.472 291 I N 0.946 121.264 120.570 -0.420 0.000 2.286 291 I HA -0.172 3.999 4.170 0.002 0.000 0.245 291 I C 2.671 178.589 176.117 -0.330 0.000 1.104 291 I CA 1.180 62.135 61.300 -0.576 0.000 1.397 291 I CB -0.278 37.180 38.000 -0.904 0.000 1.072 291 I HN 0.369 nan 8.210 nan 0.000 0.417 292 Q N 0.411 120.066 119.800 -0.241 0.000 2.172 292 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 292 Q C 2.014 177.955 176.000 -0.099 0.000 0.964 292 Q CA 1.109 56.828 55.803 -0.140 0.000 0.855 292 Q CB 0.095 28.764 28.738 -0.115 0.000 0.918 292 Q HN 0.451 nan 8.270 nan 0.000 0.444 293 K N -0.048 120.291 120.400 -0.102 0.000 2.284 293 K HA 0.041 4.362 4.320 0.002 0.000 0.198 293 K C 1.279 177.844 176.600 -0.057 0.000 1.048 293 K CA 0.635 56.882 56.287 -0.067 0.000 0.987 293 K CB 0.387 32.852 32.500 -0.058 0.000 0.800 293 K HN -0.050 nan 8.250 nan 0.000 0.486 294 K N -0.997 119.358 120.400 -0.076 0.000 2.450 294 K HA 0.111 4.432 4.320 0.002 0.000 0.206 294 K C 0.487 177.061 176.600 -0.044 0.000 1.148 294 K CA 0.438 56.693 56.287 -0.053 0.000 1.014 294 K CB 1.629 34.099 32.500 -0.050 0.000 0.966 294 K HN 0.211 nan 8.250 nan 0.000 0.566 295 G N 2.613 111.370 108.800 -0.072 0.000 2.160 295 G HA2 -0.305 3.656 3.960 0.002 0.000 0.251 295 G HA3 -0.305 3.656 3.960 0.002 0.000 0.251 295 G C -0.281 174.635 174.900 0.028 0.000 1.008 295 G CA 1.133 46.228 45.100 -0.007 0.000 0.724 295 G HN 0.475 nan 8.290 nan 0.000 0.514 296 E N -2.309 117.830 120.200 -0.101 0.000 2.442 296 E HA 0.656 5.007 4.350 0.002 0.000 0.278 296 E C -0.029 176.489 176.600 -0.137 0.000 1.082 296 E CA -0.789 55.590 56.400 -0.035 0.000 0.861 296 E CB 1.275 31.013 29.700 0.062 0.000 1.462 296 E HN 0.970 nan 8.360 nan 0.000 0.458 297 V N -1.744 118.166 119.914 -0.005 0.000 3.262 297 V HA 0.623 4.744 4.120 0.002 0.000 0.313 297 V C 0.118 176.267 176.094 0.092 0.000 1.070 297 V CA 0.013 62.342 62.300 0.049 0.000 1.049 297 V CB 1.289 33.254 31.823 0.236 0.000 1.157 297 V HN 0.807 nan 8.190 nan 0.000 0.454 298 S N -0.278 115.506 115.700 0.139 0.000 2.692 298 S HA 0.373 4.844 4.470 0.002 0.000 0.269 298 S C 1.129 175.825 174.600 0.160 0.000 1.080 298 S CA 0.283 58.560 58.200 0.129 0.000 1.058 298 S CB 0.429 63.691 63.200 0.103 0.000 0.982 298 S HN 1.320 nan 8.310 nan 0.000 0.534 299 G N 2.736 111.670 108.800 0.224 0.000 2.379 299 G HA2 0.228 4.189 3.960 0.002 0.000 0.287 299 G HA3 0.228 4.189 3.960 0.002 0.000 0.287 299 G C -2.729 172.208 174.900 0.063 0.000 1.422 299 G CA -0.624 44.595 45.100 0.198 0.000 1.081 299 G HN 0.171 nan 8.290 nan 0.000 0.569 300 P HA 0.140 nan 4.420 nan 0.000 0.261 300 P C 0.680 178.019 177.300 0.065 0.000 1.203 300 P CA 0.094 63.190 63.100 -0.006 0.000 0.767 300 P CB 0.216 31.931 31.700 0.025 0.000 0.785 301 T N 0.570 115.197 114.554 0.122 0.000 2.701 301 T HA 0.267 4.619 4.350 0.002 0.000 0.303 301 T C 1.450 176.228 174.700 0.130 0.000 1.030 301 T CA 0.081 62.286 62.100 0.175 0.000 1.010 301 T CB 0.439 69.448 68.868 0.235 0.000 1.007 301 T HN 0.262 nan 8.240 nan 0.000 0.532 302 A N -0.215 122.701 122.820 0.160 0.000 2.014 302 A HA 0.056 4.377 4.320 0.002 0.000 0.218 302 A C 2.097 179.741 177.584 0.099 0.000 1.163 302 A CA 0.743 52.851 52.037 0.118 0.000 0.652 302 A CB -1.254 17.853 19.000 0.178 0.000 0.808 302 A HN 0.963 nan 8.150 nan 0.000 0.449 303 W N 1.274 122.418 121.300 -0.260 0.000 2.358 303 W HA -0.181 4.480 4.660 0.002 0.000 0.303 303 W C 0.835 177.356 176.519 0.003 0.000 1.208 303 W CA 1.824 59.017 57.345 -0.253 0.000 1.274 303 W CB -0.103 28.949 29.460 -0.680 0.000 1.138 303 W HN 0.407 nan 8.180 nan 0.000 0.515 304 D N -0.114 120.328 120.400 0.072 0.000 2.117 304 D HA -0.126 4.515 4.640 0.002 0.000 0.197 304 D C 2.323 178.675 176.300 0.085 0.000 0.987 304 D CA 1.861 55.910 54.000 0.083 0.000 0.829 304 D CB -1.119 39.820 40.800 0.231 0.000 0.961 304 D HN 0.281 nan 8.370 nan 0.000 0.460 305 G N -0.232 108.649 108.800 0.134 0.000 2.448 305 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 305 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 305 G C 1.518 176.448 174.900 0.050 0.000 1.127 305 G CA 0.632 45.823 45.100 0.151 0.000 0.766 305 G HN 0.337 nan 8.290 nan 0.000 0.552 306 Y N 1.032 121.222 120.300 -0.183 0.000 2.243 306 Y HA 0.159 4.710 4.550 0.002 0.000 0.293 306 Y C 2.433 178.111 175.900 -0.369 0.000 1.124 306 Y CA 0.591 58.516 58.100 -0.291 0.000 1.159 306 Y CB -0.161 38.047 38.460 -0.420 0.000 1.008 306 Y HN 0.149 nan 8.280 nan 0.000 0.527 307 I N 0.774 120.895 120.570 -0.748 0.000 2.335 307 I HA -0.338 3.833 4.170 0.002 0.000 0.251 307 I C 2.650 178.520 176.117 -0.412 0.000 1.129 307 I CA 1.220 62.074 61.300 -0.743 0.000 1.402 307 I CB -0.761 36.835 38.000 -0.673 0.000 1.069 307 I HN 0.400 nan 8.210 nan 0.000 0.424 308 A N 0.918 123.600 122.820 -0.229 0.000 1.858 308 A HA -0.160 4.161 4.320 0.002 0.000 0.216 308 A C 2.588 180.086 177.584 -0.144 0.000 1.190 308 A CA 1.881 53.845 52.037 -0.122 0.000 0.617 308 A CB -0.884 18.118 19.000 0.003 0.000 0.827 308 A HN 0.415 nan 8.150 nan 0.000 0.443 309 A N -0.666 122.062 122.820 -0.153 0.000 1.933 309 A HA 0.024 4.345 4.320 0.002 0.000 0.218 309 A C 2.248 179.728 177.584 -0.174 0.000 1.175 309 A CA 1.831 53.796 52.037 -0.121 0.000 0.628 309 A CB -0.907 18.061 19.000 -0.054 0.000 0.814 309 A HN 0.363 nan 8.150 nan 0.000 0.444 310 V N -0.491 119.231 119.914 -0.320 0.000 2.229 310 V HA -0.233 3.888 4.120 0.002 0.000 0.243 310 V C 2.752 178.734 176.094 -0.187 0.000 1.042 310 V CA 2.538 64.662 62.300 -0.293 0.000 1.000 310 V CB -1.409 30.123 31.823 -0.484 0.000 0.637 310 V HN 0.584 nan 8.190 nan 0.000 0.446 311 T N -0.891 113.555 114.554 -0.180 0.000 2.665 311 T HA -0.271 4.081 4.350 0.002 0.000 0.268 311 T C 1.889 176.518 174.700 -0.119 0.000 1.035 311 T CA 2.282 64.314 62.100 -0.114 0.000 1.151 311 T CB -0.495 68.344 68.868 -0.048 0.000 0.862 311 T HN 0.526 nan 8.240 nan 0.000 0.438 312 T N 0.809 115.293 114.554 -0.117 0.000 3.139 312 T HA -0.092 4.259 4.350 0.002 0.000 0.267 312 T C 1.247 175.896 174.700 -0.084 0.000 1.164 312 T CA 0.872 62.912 62.100 -0.101 0.000 1.075 312 T CB -0.430 68.384 68.868 -0.090 0.000 0.904 312 T HN 0.238 nan 8.240 nan 0.000 0.540 313 D N 0.493 120.841 120.400 -0.086 0.000 2.269 313 D HA 0.268 4.909 4.640 0.002 0.000 0.220 313 D C 2.337 178.602 176.300 -0.059 0.000 0.962 313 D CA 0.983 54.943 54.000 -0.067 0.000 0.884 313 D CB -0.580 40.181 40.800 -0.065 0.000 1.023 313 D HN 0.399 nan 8.370 nan 0.000 0.484 314 A N 0.400 123.180 122.820 -0.068 0.000 2.032 314 A HA -0.204 4.117 4.320 0.002 0.000 0.221 314 A C 2.381 179.930 177.584 -0.058 0.000 1.165 314 A CA 1.301 53.303 52.037 -0.058 0.000 0.645 314 A CB -0.924 18.039 19.000 -0.063 0.000 0.807 314 A HN 0.346 nan 8.150 nan 0.000 0.453 315 C N -1.605 117.651 119.300 -0.072 0.000 2.476 315 C HA -0.022 4.439 4.460 0.002 0.000 0.278 315 C C 2.640 177.605 174.990 -0.042 0.000 1.274 315 C CA 0.911 59.886 59.018 -0.072 0.000 1.713 315 C CB -1.098 26.587 27.740 -0.092 0.000 2.039 315 C HN 0.471 nan 8.230 nan 0.000 0.484 316 V N 1.102 120.994 119.914 -0.037 0.000 2.759 316 V HA -0.182 3.939 4.120 0.002 0.000 0.256 316 V C 2.394 178.485 176.094 -0.005 0.000 1.080 316 V CA 1.703 63.993 62.300 -0.017 0.000 1.101 316 V CB -0.726 31.080 31.823 -0.028 0.000 0.698 316 V HN 0.571 nan 8.190 nan 0.000 0.477 317 K N 0.489 120.880 120.400 -0.015 0.000 2.116 317 K HA 0.006 4.327 4.320 0.002 0.000 0.203 317 K C 2.120 178.722 176.600 0.005 0.000 1.052 317 K CA 1.155 57.438 56.287 -0.008 0.000 0.952 317 K CB -0.195 32.295 32.500 -0.016 0.000 0.729 317 K HN 0.437 nan 8.250 nan 0.000 0.446 318 A N 0.746 123.565 122.820 -0.001 0.000 2.167 318 A HA -0.085 4.236 4.320 0.002 0.000 0.214 318 A C 1.728 179.345 177.584 0.057 0.000 1.151 318 A CA 0.726 52.769 52.037 0.010 0.000 0.735 318 A CB -0.199 18.789 19.000 -0.020 0.000 0.802 318 A HN 0.372 nan 8.150 nan 0.000 0.467 319 Q N -0.271 119.575 119.800 0.077 0.000 2.172 319 Q HA -0.192 4.150 4.340 0.002 0.000 0.200 319 Q C 1.943 178.044 176.000 0.169 0.000 0.964 319 Q CA 1.633 57.554 55.803 0.197 0.000 0.855 319 Q CB -0.040 28.801 28.738 0.172 0.000 0.918 319 Q HN 0.998 nan 8.270 nan 0.000 0.444 320 E N -0.351 119.894 120.200 0.076 0.000 2.099 320 E HA -0.047 4.304 4.350 0.002 0.000 0.191 320 E C 2.039 178.659 176.600 0.034 0.000 0.962 320 E CA 0.869 57.290 56.400 0.035 0.000 0.826 320 E CB -0.388 29.319 29.700 0.012 0.000 0.788 320 E HN 0.016 nan 8.360 nan 0.000 0.461 321 S N 0.548 116.267 115.700 0.033 0.000 2.378 321 S HA -0.111 4.360 4.470 0.002 0.000 0.221 321 S C 1.828 176.448 174.600 0.035 0.000 1.037 321 S CA 2.834 61.048 58.200 0.024 0.000 1.069 321 S CB -1.086 62.123 63.200 0.016 0.000 1.006 321 S HN 0.803 nan 8.310 nan 0.000 0.423 322 G N 0.074 108.905 108.800 0.052 0.000 2.157 322 G HA2 -0.202 3.759 3.960 0.002 0.000 0.239 322 G HA3 -0.202 3.759 3.960 0.002 0.000 0.239 322 G C -0.075 174.842 174.900 0.029 0.000 0.982 322 G CA 0.628 45.763 45.100 0.059 0.000 0.650 322 G HN 0.863 nan 8.290 nan 0.000 0.527 323 Q N -0.163 119.647 119.800 0.017 0.000 2.418 323 Q HA 0.678 5.019 4.340 0.002 0.000 0.276 323 Q C 0.218 176.216 176.000 -0.003 0.000 1.081 323 Q CA -0.880 54.926 55.803 0.006 0.000 0.864 323 Q CB 0.729 29.470 28.738 0.005 0.000 1.384 323 Q HN 0.141 nan 8.270 nan 0.000 0.467 324 K N 2.284 122.680 120.400 -0.006 0.000 2.121 324 K HA 0.065 4.386 4.320 0.002 0.000 0.235 324 K C -0.617 175.976 176.600 -0.012 0.000 1.200 324 K CA -0.060 56.219 56.287 -0.012 0.000 1.115 324 K CB 0.011 32.506 32.500 -0.009 0.000 1.474 324 K HN 0.452 nan 8.250 nan 0.000 0.295 325 E N 1.716 121.906 120.200 -0.017 0.000 2.442 325 E HA -0.063 4.288 4.350 0.002 0.000 0.260 325 E C -0.260 176.329 176.600 -0.019 0.000 1.148 325 E CA 0.350 56.739 56.400 -0.017 0.000 0.976 325 E CB 0.556 30.242 29.700 -0.023 0.000 0.967 325 E HN 0.178 nan 8.360 nan 0.000 0.454 326 K N -0.009 120.382 120.400 -0.015 0.000 2.203 326 K HA 0.359 4.680 4.320 0.002 0.000 0.251 326 K C -1.291 175.299 176.600 -0.017 0.000 0.944 326 K CA -0.746 55.534 56.287 -0.011 0.000 0.829 326 K CB 1.590 34.088 32.500 -0.004 0.000 1.125 326 K HN 0.166 nan 8.250 nan 0.000 0.430 327 V N 3.580 123.486 119.914 -0.012 0.000 2.313 327 V HA 0.367 4.488 4.120 0.002 0.000 0.278 327 V C -0.731 175.354 176.094 -0.015 0.000 1.017 327 V CA -0.760 61.527 62.300 -0.021 0.000 0.823 327 V CB 1.068 32.888 31.823 -0.005 0.000 1.010 327 V HN 0.707 nan 8.190 nan 0.000 0.443 328 E N 4.994 125.181 120.200 -0.022 0.000 2.133 328 E HA 0.666 5.018 4.350 0.002 0.000 0.274 328 E C -1.107 175.491 176.600 -0.004 0.000 0.930 328 E CA -0.353 56.047 56.400 0.000 0.000 0.770 328 E CB 2.046 31.755 29.700 0.014 0.000 1.104 328 E HN 0.558 nan 8.360 nan 0.000 0.403 329 L N 3.290 124.529 121.223 0.027 0.000 2.356 329 L HA 0.417 4.758 4.340 0.002 0.000 0.277 329 L C -0.096 176.888 176.870 0.190 0.000 0.996 329 L CA -0.972 53.907 54.840 0.065 0.000 0.822 329 L CB 1.608 43.670 42.059 0.005 0.000 1.256 329 L HN 0.326 nan 8.230 nan 0.000 0.413 330 K N 2.182 122.767 120.400 0.309 0.000 2.436 330 K HA 0.025 4.346 4.320 0.002 0.000 0.275 330 K C 0.087 176.937 176.600 0.416 0.000 0.999 330 K CA -0.035 56.444 56.287 0.322 0.000 0.980 330 K CB 0.780 33.473 32.500 0.322 0.000 0.919 330 K HN 0.525 nan 8.250 nan 0.000 0.484 331 E N 2.640 122.989 120.200 0.248 0.000 2.467 331 E HA -0.144 4.207 4.350 0.002 0.000 0.264 331 E C -0.516 176.165 176.600 0.134 0.000 1.020 331 E CA 0.167 56.678 56.400 0.185 0.000 0.945 331 E CB 0.589 30.342 29.700 0.088 0.000 0.942 331 E HN 0.233 nan 8.360 nan 0.000 0.449 332 K N 4.842 125.266 120.400 0.041 0.000 2.412 332 K HA 0.125 4.446 4.320 0.002 0.000 0.284 332 K C -2.212 174.180 176.600 -0.347 0.000 1.046 332 K CA -1.503 54.554 56.287 -0.382 0.000 0.999 332 K CB 0.444 32.826 32.500 -0.196 0.000 0.941 332 K HN 0.343 nan 8.250 nan 0.000 0.474 333 P HA 0.036 nan 4.420 nan 0.000 0.271 333 P C -0.145 177.109 177.300 -0.076 0.000 1.216 333 P CA -0.117 62.879 63.100 -0.173 0.000 0.776 333 P CB 0.758 32.406 31.700 -0.087 0.000 0.881 334 E N 0.905 121.082 120.200 -0.037 0.000 2.130 334 E HA -0.244 4.107 4.350 0.002 0.000 0.196 334 E C 1.368 177.943 176.600 -0.041 0.000 0.998 334 E CA 1.019 57.401 56.400 -0.029 0.000 0.806 334 E CB -0.518 29.173 29.700 -0.014 0.000 0.738 334 E HN 0.461 nan 8.360 nan 0.000 0.459 335 F N 0.357 120.174 119.950 -0.222 0.000 2.225 335 F HA -0.248 4.280 4.527 0.002 0.000 0.302 335 F C 0.990 176.497 175.800 -0.488 0.000 1.068 335 F CA 1.371 59.133 58.000 -0.397 0.000 1.327 335 F CB -0.010 38.641 39.000 -0.582 0.000 1.043 335 F HN 0.013 nan 8.300 nan 0.000 0.506 336 Y N 0.857 121.075 120.300 -0.136 0.000 2.708 336 Y HA 0.288 4.839 4.550 0.002 0.000 0.287 336 Y C 0.223 176.039 175.900 -0.139 0.000 1.145 336 Y CA 0.212 58.204 58.100 -0.180 0.000 1.249 336 Y CB -0.508 37.852 38.460 -0.166 0.000 1.152 336 Y HN 0.270 nan 8.280 nan 0.000 0.532 337 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 337 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 337 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481