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 1q5k_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXEFKFP XXXAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.573 174.600 -0.045 0.000 1.055 35 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 35 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 36 K N 1.841 122.210 120.400 -0.051 0.000 2.416 36 K HA 0.489 4.809 4.320 0.001 0.000 0.283 36 K C -1.302 175.234 176.600 -0.106 0.000 1.037 36 K CA -0.040 56.203 56.287 -0.073 0.000 0.995 36 K CB 0.421 32.878 32.500 -0.071 0.000 0.938 36 K HN 0.335 nan 8.250 nan 0.000 0.475 37 V N 4.125 123.960 119.914 -0.132 0.000 2.448 37 V HA 0.232 4.352 4.120 0.001 0.000 0.295 37 V C -0.416 175.518 176.094 -0.267 0.000 1.025 37 V CA -0.744 61.444 62.300 -0.186 0.000 0.859 37 V CB 1.890 33.629 31.823 -0.141 0.000 0.988 37 V HN 0.854 nan 8.190 nan 0.000 0.431 38 T N 3.402 117.680 114.554 -0.459 0.000 2.794 38 T HA 0.529 4.879 4.350 0.001 0.000 0.280 38 T C -0.098 174.259 174.700 -0.570 0.000 0.987 38 T CA -0.314 61.447 62.100 -0.564 0.000 0.993 38 T CB 1.321 69.681 68.868 -0.846 0.000 0.939 38 T HN 0.679 nan 8.240 nan 0.000 0.449 39 T N 3.035 117.373 114.554 -0.361 0.000 2.824 39 T HA 0.688 5.039 4.350 0.001 0.000 0.282 39 T C -0.215 174.320 174.700 -0.275 0.000 0.993 39 T CA -0.669 61.261 62.100 -0.284 0.000 0.967 39 T CB 1.208 69.958 68.868 -0.196 0.000 0.960 39 T HN 0.611 nan 8.240 nan 0.000 0.441 40 V N 0.375 120.097 119.914 -0.319 0.000 3.160 40 V HA 0.888 5.008 4.120 0.001 0.000 0.310 40 V C -0.993 174.898 176.094 -0.339 0.000 1.181 40 V CA -1.019 61.047 62.300 -0.390 0.000 1.047 40 V CB 1.998 33.344 31.823 -0.795 0.000 1.068 40 V HN 0.544 nan 8.190 nan 0.000 0.441 41 V N 1.995 121.748 119.914 -0.269 0.000 2.334 41 V HA 0.854 4.975 4.120 0.001 0.000 0.281 41 V C 0.553 176.547 176.094 -0.166 0.000 1.016 41 V CA 0.374 62.563 62.300 -0.186 0.000 0.832 41 V CB 0.627 32.391 31.823 -0.099 0.000 0.999 41 V HN 1.408 nan 8.190 nan 0.000 0.439 42 A N 3.705 126.407 122.820 -0.197 0.000 2.354 42 A HA 0.867 5.188 4.320 0.001 0.000 0.321 42 A C 0.069 177.587 177.584 -0.111 0.000 1.125 42 A CA -0.579 51.394 52.037 -0.106 0.000 0.799 42 A CB 1.392 20.351 19.000 -0.068 0.000 1.293 42 A HN 0.621 nan 8.150 nan 0.000 0.452 43 T N 3.176 117.559 114.554 -0.284 0.000 2.806 43 T HA 0.491 4.841 4.350 0.001 0.000 0.290 43 T C -2.567 172.030 174.700 -0.170 0.000 0.966 43 T CA -0.725 61.157 62.100 -0.363 0.000 1.060 43 T CB 0.962 69.311 68.868 -0.865 0.000 0.927 43 T HN 0.381 nan 8.240 nan 0.000 0.485 44 P HA 0.106 nan 4.420 nan 0.000 0.266 44 P C 1.140 178.476 177.300 0.060 0.000 1.195 44 P CA 0.003 63.137 63.100 0.057 0.000 0.768 44 P CB 0.417 32.141 31.700 0.041 0.000 0.838 45 G N 2.096 110.899 108.800 0.005 0.000 2.422 45 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 45 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 45 G C 0.230 175.175 174.900 0.074 0.000 1.146 45 G CA 0.901 46.059 45.100 0.097 0.000 0.769 45 G HN 0.539 nan 8.290 nan 0.000 0.547 46 Q N -2.611 117.199 119.800 0.016 0.000 2.528 46 Q HA 0.568 4.909 4.340 0.001 0.000 0.289 46 Q C 0.277 176.289 176.000 0.020 0.000 1.091 46 Q CA -0.120 55.693 55.803 0.017 0.000 0.797 46 Q CB 2.155 30.887 28.738 -0.010 0.000 1.466 46 Q HN 0.569 nan 8.270 nan 0.000 0.436 47 G N 0.464 109.278 108.800 0.023 0.000 2.693 47 G HA2 -0.167 3.793 3.960 0.001 0.000 0.226 47 G HA3 -0.167 3.793 3.960 0.001 0.000 0.226 47 G C -2.316 172.606 174.900 0.037 0.000 1.354 47 G CA -0.958 44.156 45.100 0.024 0.000 0.873 47 G HN 0.518 nan 8.290 nan 0.000 0.562 48 P HA 0.303 nan 4.420 nan 0.000 0.268 48 P C -0.323 177.003 177.300 0.043 0.000 1.208 48 P CA 0.109 63.231 63.100 0.037 0.000 0.777 48 P CB 0.433 32.151 31.700 0.029 0.000 0.875 49 D N 2.036 122.464 120.400 0.047 0.000 2.608 49 D HA 0.057 4.698 4.640 0.001 0.000 0.224 49 D C -0.457 175.862 176.300 0.031 0.000 1.123 49 D CA -0.266 53.762 54.000 0.047 0.000 1.030 49 D CB -0.495 40.341 40.800 0.061 0.000 1.093 49 D HN 0.014 nan 8.370 nan 0.000 0.497 50 R N 2.810 123.328 120.500 0.030 0.000 2.278 50 R HA 0.377 4.717 4.340 0.001 0.000 0.322 50 R C -2.340 173.973 176.300 0.022 0.000 1.058 50 R CA -2.071 54.044 56.100 0.025 0.000 0.991 50 R CB 0.862 31.178 30.300 0.028 0.000 1.140 50 R HN 0.238 nan 8.270 nan 0.000 0.518 51 P HA -0.089 nan 4.420 nan 0.000 0.264 51 P C -0.801 176.489 177.300 -0.016 0.000 1.179 51 P CA 0.333 63.424 63.100 -0.015 0.000 0.763 51 P CB 0.613 32.300 31.700 -0.022 0.000 0.806 52 Q N 1.102 120.876 119.800 -0.044 0.000 2.372 52 Q HA 0.272 4.613 4.340 0.001 0.000 0.273 52 Q C -0.649 175.252 176.000 -0.166 0.000 1.078 52 Q CA -0.827 54.935 55.803 -0.068 0.000 0.806 52 Q CB 2.506 31.245 28.738 0.002 0.000 1.332 52 Q HN 0.411 nan 8.270 nan 0.000 0.435 53 E N 1.733 121.850 120.200 -0.138 0.000 2.180 53 E HA 0.274 4.624 4.350 0.001 0.000 0.283 53 E C -1.282 175.197 176.600 -0.202 0.000 1.061 53 E CA -0.256 56.047 56.400 -0.162 0.000 0.861 53 E CB 0.762 30.396 29.700 -0.109 0.000 1.056 53 E HN 0.221 nan 8.360 nan 0.000 0.407 54 V N 3.834 123.589 119.914 -0.265 0.000 2.448 54 V HA 0.334 4.455 4.120 0.001 0.000 0.295 54 V C -0.409 175.607 176.094 -0.131 0.000 1.025 54 V CA -0.694 61.462 62.300 -0.241 0.000 0.859 54 V CB 1.934 33.513 31.823 -0.407 0.000 0.988 54 V HN 0.603 nan 8.190 nan 0.000 0.431 55 S N 4.405 120.067 115.700 -0.064 0.000 2.502 55 S HA 0.841 5.311 4.470 0.001 0.000 0.304 55 S C -1.166 173.450 174.600 0.026 0.000 1.097 55 S CA -0.579 57.563 58.200 -0.097 0.000 1.045 55 S CB 1.283 64.416 63.200 -0.113 0.000 1.019 55 S HN 0.742 nan 8.310 nan 0.000 0.481 56 Y N -0.737 119.513 120.300 -0.084 0.000 2.588 56 Y HA 0.884 5.435 4.550 0.001 0.000 0.343 56 Y C -0.253 175.614 175.900 -0.055 0.000 1.065 56 Y CA -0.927 57.140 58.100 -0.055 0.000 1.038 56 Y CB 1.191 39.629 38.460 -0.037 0.000 1.297 56 Y HN 0.521 nan 8.280 nan 0.000 0.467 57 T N -0.701 113.911 114.554 0.097 0.000 2.654 57 T HA 0.356 4.707 4.350 0.001 0.000 0.289 57 T C -1.295 173.446 174.700 0.067 0.000 1.062 57 T CA -0.100 62.012 62.100 0.019 0.000 1.041 57 T CB 0.707 69.558 68.868 -0.027 0.000 1.417 57 T HN 0.862 nan 8.240 nan 0.000 0.510 58 D N 1.361 121.776 120.400 0.025 0.000 2.689 58 D HA -0.112 4.529 4.640 0.001 0.000 0.237 58 D C -0.342 175.980 176.300 0.038 0.000 1.148 58 D CA 0.859 54.872 54.000 0.021 0.000 0.656 58 D CB -1.668 39.137 40.800 0.008 0.000 1.050 58 D HN 0.515 nan 8.370 nan 0.000 0.426 59 T N 0.835 115.424 114.554 0.059 0.000 2.901 59 T HA 0.344 4.695 4.350 0.001 0.000 0.301 59 T C 0.766 175.510 174.700 0.074 0.000 1.012 59 T CA -0.050 62.092 62.100 0.070 0.000 1.135 59 T CB 1.460 70.357 68.868 0.048 0.000 0.936 59 T HN 0.358 nan 8.240 nan 0.000 0.539 60 K N 0.333 120.810 120.400 0.128 0.000 2.562 60 K HA 0.549 4.869 4.320 0.001 0.000 0.267 60 K C -1.480 175.254 176.600 0.224 0.000 0.938 60 K CA -1.036 55.342 56.287 0.151 0.000 0.840 60 K CB 0.997 33.541 32.500 0.073 0.000 1.390 60 K HN 0.230 nan 8.250 nan 0.000 0.428 61 V N 3.984 124.012 119.914 0.191 0.000 2.585 61 V HA 0.027 4.148 4.120 0.001 0.000 0.296 61 V C 1.290 177.388 176.094 0.005 0.000 1.035 61 V CA 0.182 62.504 62.300 0.037 0.000 1.084 61 V CB 0.463 32.273 31.823 -0.022 0.000 0.953 61 V HN 0.773 nan 8.190 nan 0.000 0.483 62 I N 2.472 123.019 120.570 -0.039 0.000 2.927 62 I HA 0.349 4.519 4.170 0.001 0.000 0.268 62 I C 1.053 177.158 176.117 -0.020 0.000 1.153 62 I CA 0.904 62.212 61.300 0.013 0.000 1.459 62 I CB 0.549 38.584 38.000 0.057 0.000 1.149 62 I HN 0.792 nan 8.210 nan 0.000 0.443 63 G N 0.944 109.695 108.800 -0.082 0.000 2.299 63 G HA2 0.117 4.077 3.960 0.001 0.000 0.312 63 G HA3 0.117 4.077 3.960 0.001 0.000 0.312 63 G C -1.126 173.706 174.900 -0.113 0.000 1.654 63 G CA -0.721 44.334 45.100 -0.076 0.000 0.912 63 G HN -0.158 nan 8.290 nan 0.000 0.667 64 N N -0.452 118.192 118.700 -0.095 0.000 2.290 64 N HA 0.651 5.391 4.740 0.001 0.000 0.269 64 N C 0.526 176.005 175.510 -0.052 0.000 1.295 64 N CA 1.041 54.038 53.050 -0.088 0.000 0.932 64 N CB 1.201 39.654 38.487 -0.057 0.000 1.128 64 N HN 1.406 nan 8.380 nan 0.000 0.532 65 G N -1.441 107.346 108.800 -0.021 0.000 2.270 65 G HA2 0.101 4.061 3.960 0.001 0.000 0.295 65 G HA3 0.101 4.061 3.960 0.001 0.000 0.295 65 G C 0.602 175.531 174.900 0.048 0.000 1.732 65 G CA 0.182 45.291 45.100 0.014 0.000 0.909 65 G HN 0.470 nan 8.290 nan 0.000 0.730 66 S N 1.674 117.392 115.700 0.030 0.000 2.426 66 S HA -0.350 4.121 4.470 0.001 0.000 0.253 66 S C 1.870 176.465 174.600 -0.009 0.000 1.104 66 S CA 2.379 60.572 58.200 -0.012 0.000 1.158 66 S CB -0.714 62.452 63.200 -0.057 0.000 1.043 66 S HN 0.648 nan 8.310 nan 0.000 0.443 67 F N 2.658 122.614 119.950 0.010 0.000 2.000 67 F HA 0.314 4.841 4.527 0.001 0.000 0.295 67 F C 1.881 177.701 175.800 0.034 0.000 1.159 67 F CA 1.589 59.604 58.000 0.024 0.000 1.171 67 F CB -0.650 38.359 39.000 0.015 0.000 0.971 67 F HN 0.621 nan 8.300 nan 0.000 0.479 68 G N -1.388 107.564 108.800 0.252 0.000 2.698 68 G HA2 0.490 4.450 3.960 0.001 0.000 0.293 68 G HA3 0.490 4.450 3.960 0.001 0.000 0.293 68 G C -1.946 172.972 174.900 0.030 0.000 1.437 68 G CA -0.753 44.431 45.100 0.139 0.000 0.852 68 G HN -0.011 nan 8.290 nan 0.000 0.499 69 V N 0.170 120.054 119.914 -0.050 0.000 2.686 69 V HA 0.392 4.512 4.120 0.001 0.000 0.295 69 V C 0.268 176.172 176.094 -0.316 0.000 1.055 69 V CA -0.332 61.828 62.300 -0.233 0.000 1.050 69 V CB 1.415 33.005 31.823 -0.389 0.000 0.984 69 V HN 0.509 nan 8.190 nan 0.000 0.482 70 V N 4.948 124.652 119.914 -0.350 0.000 2.417 70 V HA 0.479 4.599 4.120 0.001 0.000 0.291 70 V C -0.833 175.063 176.094 -0.330 0.000 1.024 70 V CA -0.653 61.509 62.300 -0.230 0.000 0.861 70 V CB 1.266 33.038 31.823 -0.085 0.000 0.985 70 V HN 0.716 nan 8.190 nan 0.000 0.436 71 Y N 2.076 122.376 120.300 -0.000 0.000 2.528 71 Y HA 0.580 5.131 4.550 0.001 0.000 0.335 71 Y C 0.278 176.169 175.900 -0.015 0.000 1.093 71 Y CA -0.676 57.420 58.100 -0.006 0.000 1.134 71 Y CB 1.498 39.948 38.460 -0.017 0.000 1.253 71 Y HN 0.519 nan 8.280 nan 0.000 0.478 72 Q N 1.395 121.278 119.800 0.138 0.000 2.309 72 Q HA 0.835 5.175 4.340 0.001 0.000 0.264 72 Q C -1.607 174.377 176.000 -0.027 0.000 1.008 72 Q CA -0.821 54.962 55.803 -0.032 0.000 0.853 72 Q CB 1.736 30.380 28.738 -0.157 0.000 1.314 72 Q HN 0.857 nan 8.270 nan 0.000 0.448 73 A N 3.288 126.057 122.820 -0.084 0.000 2.606 73 A HA 0.591 4.912 4.320 0.001 0.000 0.293 73 A C -1.804 175.763 177.584 -0.028 0.000 1.082 73 A CA -0.775 51.250 52.037 -0.021 0.000 0.685 73 A CB 1.897 20.864 19.000 -0.056 0.000 1.284 73 A HN 0.668 nan 8.150 nan 0.000 0.408 74 K N 1.624 122.050 120.400 0.043 0.000 2.307 74 K HA 0.620 4.940 4.320 0.001 0.000 0.263 74 K C -1.177 175.478 176.600 0.092 0.000 0.973 74 K CA -0.527 55.781 56.287 0.035 0.000 0.846 74 K CB 0.795 33.302 32.500 0.011 0.000 1.100 74 K HN 0.666 nan 8.250 nan 0.000 0.438 75 L N 5.324 126.595 121.223 0.081 0.000 2.500 75 L HA -0.014 4.327 4.340 0.001 0.000 0.272 75 L C 1.482 178.387 176.870 0.058 0.000 1.149 75 L CA -0.803 54.094 54.840 0.095 0.000 0.897 75 L CB 0.306 42.417 42.059 0.087 0.000 1.178 75 L HN 0.949 nan 8.230 nan 0.000 0.473 76 C N 1.980 121.307 119.300 0.045 0.000 2.336 76 C HA -0.250 4.211 4.460 0.001 0.000 0.275 76 C C 2.291 177.287 174.990 0.010 0.000 1.175 76 C CA 1.088 60.113 59.018 0.011 0.000 1.771 76 C CB -0.591 27.139 27.740 -0.016 0.000 2.030 76 C HN 0.895 nan 8.230 nan 0.000 0.442 77 D N 0.757 121.163 120.400 0.011 0.000 2.081 77 D HA -0.100 4.541 4.640 0.001 0.000 0.194 77 D C 2.299 178.610 176.300 0.018 0.000 0.986 77 D CA 2.155 56.161 54.000 0.011 0.000 0.837 77 D CB -0.834 39.972 40.800 0.011 0.000 0.985 77 D HN 0.621 nan 8.370 nan 0.000 0.448 78 S N -0.342 115.375 115.700 0.028 0.000 2.474 78 S HA 0.057 4.527 4.470 0.001 0.000 0.235 78 S C 1.911 176.528 174.600 0.029 0.000 0.997 78 S CA 1.237 59.455 58.200 0.031 0.000 0.949 78 S CB -0.167 63.058 63.200 0.042 0.000 0.766 78 S HN 0.470 nan 8.310 nan 0.000 0.517 79 G N 1.090 109.907 108.800 0.029 0.000 2.189 79 G HA2 -0.355 3.605 3.960 0.001 0.000 0.267 79 G HA3 -0.355 3.605 3.960 0.001 0.000 0.267 79 G C -0.115 174.802 174.900 0.029 0.000 0.975 79 G CA 0.488 45.603 45.100 0.025 0.000 0.644 79 G HN 0.762 nan 8.290 nan 0.000 0.537 80 E N -0.005 120.219 120.200 0.040 0.000 2.392 80 E HA 0.423 4.774 4.350 0.001 0.000 0.264 80 E C 0.643 177.267 176.600 0.041 0.000 1.024 80 E CA -0.498 55.931 56.400 0.048 0.000 0.903 80 E CB 0.194 29.931 29.700 0.060 0.000 0.963 80 E HN 0.372 nan 8.360 nan 0.000 0.432 81 L N 4.741 125.987 121.223 0.038 0.000 2.334 81 L HA 0.397 4.737 4.340 0.001 0.000 0.277 81 L C -0.094 176.806 176.870 0.051 0.000 1.075 81 L CA -0.677 54.146 54.840 -0.029 0.000 0.804 81 L CB 1.192 43.154 42.059 -0.160 0.000 1.174 81 L HN 0.423 nan 8.230 nan 0.000 0.438 82 V N -0.159 119.758 119.914 0.006 0.000 3.160 82 V HA 0.957 5.078 4.120 0.001 0.000 0.310 82 V C -0.546 175.592 176.094 0.074 0.000 1.181 82 V CA -0.865 61.489 62.300 0.090 0.000 1.047 82 V CB 1.793 33.654 31.823 0.064 0.000 1.068 82 V HN 0.789 nan 8.190 nan 0.000 0.441 83 A N 1.931 124.833 122.820 0.138 0.000 2.337 83 A HA 0.929 5.249 4.320 0.001 0.000 0.329 83 A C -0.701 176.925 177.584 0.071 0.000 1.146 83 A CA -0.733 51.385 52.037 0.135 0.000 0.800 83 A CB 0.935 20.048 19.000 0.189 0.000 1.220 83 A HN 0.920 nan 8.150 nan 0.000 0.472 84 I N 1.921 122.535 120.570 0.073 0.000 2.439 84 I HA 0.307 4.477 4.170 0.001 0.000 0.285 84 I C -0.100 176.075 176.117 0.098 0.000 1.021 84 I CA -0.392 60.942 61.300 0.055 0.000 1.091 84 I CB 1.863 39.869 38.000 0.010 0.000 1.242 84 I HN 0.683 nan 8.210 nan 0.000 0.439 85 K N 7.069 127.488 120.400 0.032 0.000 2.234 85 K HA 0.360 4.680 4.320 0.001 0.000 0.277 85 K C -0.662 175.944 176.600 0.011 0.000 1.038 85 K CA -0.597 55.700 56.287 0.016 0.000 0.888 85 K CB 1.065 33.562 32.500 -0.006 0.000 1.091 85 K HN 0.462 nan 8.250 nan 0.000 0.467 86 K N 4.526 124.961 120.400 0.057 0.000 2.339 86 K HA 0.284 4.604 4.320 0.001 0.000 0.264 86 K C -1.085 175.599 176.600 0.139 0.000 0.986 86 K CA -0.787 55.544 56.287 0.072 0.000 0.866 86 K CB 1.244 33.807 32.500 0.105 0.000 1.103 86 K HN 0.455 nan 8.250 nan 0.000 0.441 87 V N 1.785 121.822 119.914 0.205 0.000 2.962 87 V HA 0.498 4.618 4.120 0.001 0.000 0.313 87 V C -0.382 175.909 176.094 0.328 0.000 1.099 87 V CA -1.288 61.175 62.300 0.273 0.000 0.971 87 V CB 1.520 33.470 31.823 0.213 0.000 1.028 87 V HN 0.692 nan 8.190 nan 0.000 0.430 88 L N 3.257 124.619 121.223 0.232 0.000 2.513 88 L HA 0.195 4.535 4.340 0.001 0.000 0.272 88 L C 0.775 177.648 176.870 0.006 0.000 1.187 88 L CA 0.363 55.172 54.840 -0.052 0.000 0.895 88 L CB 0.602 42.597 42.059 -0.106 0.000 1.147 88 L HN 0.823 nan 8.230 nan 0.000 0.483 89 Q N 4.591 124.379 119.800 -0.020 0.000 2.307 89 Q HA -0.008 4.332 4.340 0.001 0.000 0.261 89 Q C -0.718 175.264 176.000 -0.031 0.000 1.051 89 Q CA -0.212 55.633 55.803 0.069 0.000 0.911 89 Q CB 0.839 29.692 28.738 0.192 0.000 1.227 89 Q HN 0.445 nan 8.270 nan 0.000 0.418 90 D N 4.163 124.529 120.400 -0.056 0.000 2.338 90 D HA -0.015 4.626 4.640 0.001 0.000 0.255 90 D C 0.759 176.895 176.300 -0.274 0.000 1.237 90 D CA -0.009 53.843 54.000 -0.248 0.000 0.883 90 D CB 1.057 41.558 40.800 -0.497 0.000 1.087 90 D HN 0.419 nan 8.370 nan 0.000 0.485 91 K N 4.329 124.595 120.400 -0.222 0.000 2.211 91 K HA -0.193 4.127 4.320 0.001 0.000 0.204 91 K C 1.994 178.483 176.600 -0.185 0.000 1.047 91 K CA 1.379 57.565 56.287 -0.169 0.000 0.935 91 K CB 0.106 32.528 32.500 -0.130 0.000 0.728 91 K HN 0.502 nan 8.250 nan 0.000 0.452 92 R N -0.574 119.744 120.500 -0.304 0.000 2.062 92 R HA 0.009 4.349 4.340 0.001 0.000 0.226 92 R C 0.289 176.522 176.300 -0.112 0.000 1.125 92 R CA 0.867 56.832 56.100 -0.225 0.000 0.966 92 R CB -0.537 29.613 30.300 -0.250 0.000 0.861 92 R HN 0.158 nan 8.270 nan 0.000 0.433 93 F N 0.191 120.148 119.950 0.011 0.000 2.611 93 F HA 0.629 5.156 4.527 0.001 0.000 0.324 93 F C -0.666 175.148 175.800 0.022 0.000 1.061 93 F CA -2.310 55.699 58.000 0.014 0.000 0.954 93 F CB 1.023 40.032 39.000 0.016 0.000 1.301 93 F HN -0.333 nan 8.300 nan 0.000 0.482 94 K N 1.143 121.743 120.400 0.334 0.000 2.202 94 K HA 0.120 4.440 4.320 0.001 0.000 0.264 94 K C -0.045 176.707 176.600 0.255 0.000 1.010 94 K CA -0.715 55.706 56.287 0.223 0.000 0.940 94 K CB 0.426 32.996 32.500 0.116 0.000 0.983 94 K HN 0.653 nan 8.250 nan 0.000 0.475 95 N N 2.525 121.334 118.700 0.181 0.000 2.440 95 N HA -0.079 4.661 4.740 0.001 0.000 0.265 95 N C 0.785 176.310 175.510 0.025 0.000 1.239 95 N CA 0.455 53.583 53.050 0.130 0.000 0.909 95 N CB 0.643 39.171 38.487 0.068 0.000 1.066 95 N HN 0.533 nan 8.380 nan 0.000 0.474 96 R N 3.397 123.901 120.500 0.007 0.000 2.092 96 R HA -0.128 4.213 4.340 0.001 0.000 0.231 96 R C 1.641 177.901 176.300 -0.068 0.000 1.119 96 R CA 1.303 57.372 56.100 -0.051 0.000 0.970 96 R CB 0.018 30.276 30.300 -0.071 0.000 0.864 96 R HN 0.726 nan 8.270 nan 0.000 0.440 97 E N 0.247 120.404 120.200 -0.072 0.000 2.051 97 E HA -0.218 4.132 4.350 0.001 0.000 0.192 97 E C 1.958 178.483 176.600 -0.126 0.000 0.991 97 E CA 1.149 57.492 56.400 -0.095 0.000 0.799 97 E CB -0.063 29.560 29.700 -0.130 0.000 0.748 97 E HN 0.243 nan 8.360 nan 0.000 0.449 98 L N 1.295 122.430 121.223 -0.146 0.000 1.989 98 L HA -0.247 4.094 4.340 0.001 0.000 0.211 98 L C 2.252 178.985 176.870 -0.228 0.000 1.071 98 L CA 1.845 56.545 54.840 -0.233 0.000 0.749 98 L CB -0.611 41.259 42.059 -0.315 0.000 0.890 98 L HN 0.145 nan 8.230 nan 0.000 0.431 99 Q N -0.308 119.389 119.800 -0.170 0.000 2.135 99 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 99 Q C 2.404 178.315 176.000 -0.148 0.000 0.981 99 Q CA 2.130 57.847 55.803 -0.143 0.000 0.856 99 Q CB -0.390 28.290 28.738 -0.097 0.000 0.902 99 Q HN 0.629 nan 8.270 nan 0.000 0.425 100 I N 0.007 120.490 120.570 -0.146 0.000 2.286 100 I HA -0.219 3.952 4.170 0.001 0.000 0.245 100 I C 2.276 178.247 176.117 -0.244 0.000 1.104 100 I CA 0.724 61.926 61.300 -0.164 0.000 1.397 100 I CB -0.216 37.723 38.000 -0.101 0.000 1.072 100 I HN 0.194 nan 8.210 nan 0.000 0.417 101 M N 0.117 119.558 119.600 -0.265 0.000 2.213 101 M HA -0.189 4.291 4.480 0.001 0.000 0.263 101 M C 2.243 178.419 176.300 -0.206 0.000 1.062 101 M CA 1.658 56.776 55.300 -0.303 0.000 1.105 101 M CB -0.882 31.572 32.600 -0.244 0.000 1.385 101 M HN 0.228 nan 8.290 nan 0.000 0.417 102 R N 0.308 120.707 120.500 -0.169 0.000 2.237 102 R HA -0.074 4.266 4.340 0.001 0.000 0.219 102 R C 1.753 177.986 176.300 -0.113 0.000 1.080 102 R CA 0.780 56.816 56.100 -0.107 0.000 0.995 102 R CB -0.079 30.166 30.300 -0.093 0.000 0.875 102 R HN 0.448 nan 8.270 nan 0.000 0.462 103 K N 0.172 120.469 120.400 -0.173 0.000 2.379 103 K HA 0.154 4.474 4.320 0.001 0.000 0.194 103 K C 0.292 176.765 176.600 -0.211 0.000 1.031 103 K CA 0.207 56.358 56.287 -0.227 0.000 1.037 103 K CB 0.411 32.708 32.500 -0.339 0.000 0.824 103 K HN 0.064 nan 8.250 nan 0.000 0.516 104 L N 1.398 122.539 121.223 -0.136 0.000 2.334 104 L HA 0.286 4.626 4.340 0.001 0.000 0.277 104 L C -0.598 176.310 176.870 0.064 0.000 1.075 104 L CA -0.585 54.281 54.840 0.044 0.000 0.804 104 L CB 0.788 42.828 42.059 -0.031 0.000 1.174 104 L HN -0.063 nan 8.230 nan 0.000 0.438 105 D N 1.640 122.134 120.400 0.157 0.000 2.318 105 D HA 0.271 4.911 4.640 0.001 0.000 0.233 105 D C -1.330 174.882 176.300 -0.147 0.000 1.348 105 D CA -0.183 53.824 54.000 0.011 0.000 0.983 105 D CB 0.641 41.463 40.800 0.037 0.000 1.416 105 D HN 0.485 nan 8.370 nan 0.000 0.558 106 H N 2.322 121.202 119.070 -0.318 0.000 3.085 106 H HA 0.161 4.718 4.556 0.001 0.000 0.356 106 H C 1.266 176.441 175.328 -0.255 0.000 1.178 106 H CA -0.442 55.330 56.048 -0.461 0.000 1.214 106 H CB 1.549 30.803 29.762 -0.847 0.000 1.881 106 H HN 0.475 nan 8.280 nan 0.000 0.538 107 C N 2.107 121.119 119.300 -0.479 0.000 2.409 107 C HA 0.007 4.467 4.460 0.001 0.000 0.284 107 C C 1.056 176.021 174.990 -0.041 0.000 1.354 107 C CA 0.808 59.679 59.018 -0.245 0.000 1.787 107 C CB -1.396 26.147 27.740 -0.327 0.000 1.900 107 C HN 0.629 nan 8.230 nan 0.000 0.520 108 N N 0.375 119.213 118.700 0.231 0.000 2.321 108 N HA 0.491 5.232 4.740 0.001 0.000 0.242 108 N C -0.666 174.905 175.510 0.101 0.000 1.141 108 N CA -0.039 53.099 53.050 0.146 0.000 0.864 108 N CB 0.303 38.868 38.487 0.130 0.000 1.100 108 N HN 0.552 nan 8.380 nan 0.000 0.510 109 I N 0.405 121.040 120.570 0.108 0.000 2.569 109 I HA 0.191 4.361 4.170 0.001 0.000 0.290 109 I C -0.309 175.841 176.117 0.054 0.000 1.088 109 I CA -1.134 60.232 61.300 0.110 0.000 1.047 109 I CB 2.414 40.486 38.000 0.119 0.000 1.237 109 I HN -0.195 nan 8.210 nan 0.000 0.421 110 V N 6.855 126.812 119.914 0.071 0.000 2.617 110 V HA 0.054 4.175 4.120 0.001 0.000 0.304 110 V C 0.490 176.577 176.094 -0.012 0.000 1.040 110 V CA 0.408 62.724 62.300 0.027 0.000 1.149 110 V CB 0.798 32.650 31.823 0.048 0.000 0.914 110 V HN 0.750 nan 8.190 nan 0.000 0.487 111 R N 4.759 125.244 120.500 -0.026 0.000 2.410 111 R HA 0.444 4.784 4.340 0.001 0.000 0.288 111 R C -0.690 175.582 176.300 -0.047 0.000 1.051 111 R CA -0.830 55.240 56.100 -0.049 0.000 1.021 111 R CB 1.072 31.339 30.300 -0.056 0.000 1.032 111 R HN 0.698 nan 8.270 nan 0.000 0.481 112 L N 5.470 126.657 121.223 -0.060 0.000 2.295 112 L HA 0.258 4.599 4.340 0.001 0.000 0.288 112 L C 0.775 177.608 176.870 -0.063 0.000 1.079 112 L CA 0.354 55.174 54.840 -0.033 0.000 0.830 112 L CB 0.692 42.735 42.059 -0.027 0.000 1.200 112 L HN 0.721 nan 8.230 nan 0.000 0.438 113 R N 3.802 124.243 120.500 -0.098 0.000 2.055 113 R HA 0.094 4.434 4.340 0.001 0.000 0.226 113 R C -0.402 175.581 176.300 -0.527 0.000 1.135 113 R CA 1.303 57.187 56.100 -0.362 0.000 0.959 113 R CB -0.067 30.025 30.300 -0.348 0.000 0.854 113 R HN 0.557 nan 8.270 nan 0.000 0.431 114 Y N -1.437 118.918 120.300 0.091 0.000 2.689 114 Y HA 0.430 4.981 4.550 0.001 0.000 0.333 114 Y C -0.847 175.163 175.900 0.184 0.000 1.190 114 Y CA -1.753 56.398 58.100 0.086 0.000 1.063 114 Y CB 1.381 39.877 38.460 0.060 0.000 1.294 114 Y HN -0.033 nan 8.280 nan 0.000 0.466 115 F N 0.555 120.663 119.950 0.263 0.000 2.628 115 F HA 0.837 5.364 4.527 0.001 0.000 0.309 115 F C -1.864 174.008 175.800 0.120 0.000 1.108 115 F CA -1.763 56.264 58.000 0.044 0.000 0.971 115 F CB 1.394 40.356 39.000 -0.064 0.000 1.279 115 F HN 0.407 nan 8.300 nan 0.000 0.441 116 F N 0.428 120.400 119.950 0.037 0.000 2.711 116 F HA 0.824 5.351 4.527 0.001 0.000 0.313 116 F C -2.286 173.450 175.800 -0.106 0.000 1.141 116 F CA -1.960 56.033 58.000 -0.011 0.000 0.941 116 F CB 1.121 40.121 39.000 0.001 0.000 1.349 116 F HN 0.522 nan 8.300 nan 0.000 0.464 117 Y N 0.832 121.347 120.300 0.360 0.000 2.528 117 Y HA 0.780 5.330 4.550 0.001 0.000 0.335 117 Y C 0.558 176.663 175.900 0.343 0.000 1.093 117 Y CA 0.211 58.459 58.100 0.247 0.000 1.134 117 Y CB 2.110 40.683 38.460 0.190 0.000 1.253 117 Y HN 1.007 nan 8.280 nan 0.000 0.478 118 S N -0.554 115.403 115.700 0.428 0.000 2.928 118 S HA 0.658 5.128 4.470 0.001 0.000 0.297 118 S C -1.059 173.748 174.600 0.345 0.000 1.251 118 S CA -0.403 58.011 58.200 0.356 0.000 1.189 118 S CB 0.570 64.004 63.200 0.390 0.000 1.392 118 S HN 0.930 nan 8.310 nan 0.000 0.485 119 S N -1.210 114.687 115.700 0.328 0.000 2.811 119 S HA 0.936 5.406 4.470 0.001 0.000 0.311 119 S C 0.450 175.252 174.600 0.337 0.000 1.152 119 S CA -0.193 58.259 58.200 0.421 0.000 0.864 119 S CB 1.041 64.386 63.200 0.242 0.000 1.226 119 S HN 2.280 nan 8.310 nan 0.000 0.541 120 G N -1.010 107.989 108.800 0.332 0.000 4.452 120 G HA2 0.187 4.147 3.960 0.001 0.000 0.157 120 G HA3 0.187 4.147 3.960 0.001 0.000 0.157 120 G C 0.350 175.305 174.900 0.091 0.000 0.823 120 G CA -0.067 45.040 45.100 0.011 0.000 0.808 120 G HN 0.478 nan 8.290 nan 0.000 0.443 121 E N -0.712 119.680 120.200 0.320 0.000 2.564 121 E HA 0.283 4.633 4.350 0.001 0.000 0.203 121 E C -0.089 176.608 176.600 0.162 0.000 0.867 121 E CA 0.666 57.200 56.400 0.224 0.000 1.250 121 E CB 1.018 30.893 29.700 0.292 0.000 1.215 121 E HN 0.131 nan 8.360 nan 0.000 0.566 122 K N 1.239 121.737 120.400 0.164 0.000 2.651 122 K HA 0.138 4.459 4.320 0.001 0.000 0.259 122 K C -1.161 175.477 176.600 0.063 0.000 1.017 122 K CA -0.374 55.968 56.287 0.091 0.000 0.897 122 K CB 0.804 33.345 32.500 0.067 0.000 1.262 122 K HN -0.304 nan 8.250 nan 0.000 0.460 123 K N 3.281 123.714 120.400 0.055 0.000 4.678 123 K HA -0.244 4.076 4.320 0.001 0.000 0.256 123 K C -0.285 176.328 176.600 0.022 0.000 0.721 123 K CA 1.904 58.214 56.287 0.038 0.000 0.722 123 K CB -0.595 31.922 32.500 0.028 0.000 2.169 123 K HN 0.959 nan 8.250 nan 0.000 0.381 124 D N -0.847 119.565 120.400 0.019 0.000 1.808 124 D HA -0.169 4.472 4.640 0.001 0.000 0.225 124 D C -1.231 175.051 176.300 -0.030 0.000 0.883 124 D CA 0.621 54.618 54.000 -0.006 0.000 0.495 124 D CB -0.710 40.081 40.800 -0.015 0.000 3.258 124 D HN 0.481 nan 8.370 nan 0.000 0.242 125 E N 2.193 122.353 120.200 -0.068 0.000 3.056 125 E HA 0.120 4.471 4.350 0.001 0.000 0.264 125 E C -0.261 176.215 176.600 -0.206 0.000 0.899 125 E CA 0.217 56.517 56.400 -0.168 0.000 0.966 125 E CB 0.387 29.944 29.700 -0.239 0.000 0.913 125 E HN 0.161 nan 8.360 nan 0.000 0.522 126 V N 3.985 123.787 119.914 -0.187 0.000 2.539 126 V HA 0.235 4.355 4.120 0.001 0.000 0.292 126 V C -0.625 175.378 176.094 -0.152 0.000 1.045 126 V CA -0.577 61.684 62.300 -0.064 0.000 0.945 126 V CB 0.506 32.351 31.823 0.036 0.000 0.993 126 V HN 0.545 nan 8.190 nan 0.000 0.464 127 Y N 3.338 123.730 120.300 0.154 0.000 2.377 127 Y HA 0.607 5.158 4.550 0.001 0.000 0.339 127 Y C -0.147 175.783 175.900 0.050 0.000 1.011 127 Y CA -0.815 57.348 58.100 0.104 0.000 1.093 127 Y CB 1.849 40.355 38.460 0.077 0.000 1.201 127 Y HN 0.531 nan 8.280 nan 0.000 0.455 128 L N 4.964 126.259 121.223 0.121 0.000 2.275 128 L HA 0.478 4.819 4.340 0.001 0.000 0.288 128 L C -0.914 175.812 176.870 -0.241 0.000 1.046 128 L CA -0.288 54.418 54.840 -0.222 0.000 0.805 128 L CB 0.463 42.428 42.059 -0.158 0.000 1.193 128 L HN 0.572 nan 8.230 nan 0.000 0.426 129 N N 6.575 124.961 118.700 -0.523 0.000 2.443 129 N HA 0.384 5.124 4.740 0.001 0.000 0.269 129 N C -1.377 173.872 175.510 -0.436 0.000 0.985 129 N CA -0.412 52.276 53.050 -0.603 0.000 0.921 129 N CB 1.934 39.593 38.487 -1.379 0.000 1.195 129 N HN 0.560 nan 8.380 nan 0.000 0.492 130 L N 2.380 123.489 121.223 -0.190 0.000 2.265 130 L HA 0.424 4.764 4.340 0.001 0.000 0.289 130 L C -0.040 176.832 176.870 0.003 0.000 1.033 130 L CA -0.940 53.869 54.840 -0.053 0.000 0.814 130 L CB 1.496 43.528 42.059 -0.045 0.000 1.203 130 L HN 0.086 nan 8.230 nan 0.000 0.423 131 V N 5.717 125.687 119.914 0.095 0.000 2.368 131 V HA 0.348 4.468 4.120 0.001 0.000 0.266 131 V C 0.285 176.440 176.094 0.102 0.000 1.045 131 V CA -0.132 62.247 62.300 0.132 0.000 0.899 131 V CB 1.098 33.096 31.823 0.293 0.000 1.006 131 V HN 0.526 nan 8.190 nan 0.000 0.470 132 L N 3.295 124.562 121.223 0.072 0.000 2.303 132 L HA 0.621 4.962 4.340 0.001 0.000 0.266 132 L C 0.082 176.994 176.870 0.071 0.000 1.011 132 L CA -0.989 53.883 54.840 0.053 0.000 0.818 132 L CB 1.394 43.480 42.059 0.045 0.000 1.326 132 L HN 0.405 nan 8.230 nan 0.000 0.435 133 D N 0.170 120.599 120.400 0.047 0.000 2.423 133 D HA 0.024 4.665 4.640 0.001 0.000 0.238 133 D C -0.982 175.379 176.300 0.100 0.000 1.142 133 D CA 0.407 54.444 54.000 0.061 0.000 0.884 133 D CB 0.896 41.707 40.800 0.017 0.000 1.199 133 D HN 0.262 nan 8.370 nan 0.000 0.438 134 Y N 1.555 121.860 120.300 0.009 0.000 2.330 134 Y HA 0.391 4.941 4.550 0.001 0.000 0.336 134 Y C -0.959 174.944 175.900 0.004 0.000 1.036 134 Y CA -0.578 57.528 58.100 0.009 0.000 1.125 134 Y CB 0.925 39.394 38.460 0.016 0.000 1.194 134 Y HN 0.039 nan 8.280 nan 0.000 0.469 135 V N 9.174 128.613 119.914 -0.790 0.000 2.540 135 V HA 0.286 4.406 4.120 0.001 0.000 0.302 135 V C -1.853 173.685 176.094 -0.927 0.000 1.035 135 V CA -1.779 60.155 62.300 -0.609 0.000 0.873 135 V CB 1.705 33.340 31.823 -0.313 0.000 0.992 135 V HN 0.732 nan 8.190 nan 0.000 0.428 136 P HA -0.110 nan 4.420 nan 0.000 0.215 136 P C 0.348 177.551 177.300 -0.161 0.000 1.163 136 P CA 1.439 64.383 63.100 -0.260 0.000 0.894 136 P CB 0.363 32.027 31.700 -0.061 0.000 0.791 137 E N -1.877 118.235 120.200 -0.145 0.000 2.370 137 E HA 0.441 4.791 4.350 0.001 0.000 0.259 137 E C -0.134 176.397 176.600 -0.116 0.000 0.947 137 E CA -0.264 56.084 56.400 -0.085 0.000 0.809 137 E CB 1.569 31.244 29.700 -0.042 0.000 1.300 137 E HN 0.008 nan 8.360 nan 0.000 0.419 138 T N -3.474 111.036 114.554 -0.072 0.000 2.906 138 T HA 0.331 4.682 4.350 0.001 0.000 0.295 138 T C 0.966 175.625 174.700 -0.068 0.000 1.075 138 T CA -0.706 61.348 62.100 -0.076 0.000 1.005 138 T CB 1.053 69.914 68.868 -0.012 0.000 1.136 138 T HN 0.034 nan 8.240 nan 0.000 0.498 139 V N 1.168 121.024 119.914 -0.098 0.000 2.490 139 V HA -0.088 4.032 4.120 0.001 0.000 0.250 139 V C 2.040 178.137 176.094 0.006 0.000 1.061 139 V CA 1.769 64.023 62.300 -0.077 0.000 1.064 139 V CB -1.321 30.447 31.823 -0.092 0.000 0.670 139 V HN 0.904 nan 8.190 nan 0.000 0.461 140 Y N 1.497 121.748 120.300 -0.082 0.000 2.114 140 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 140 Y C 2.709 178.571 175.900 -0.062 0.000 1.143 140 Y CA 1.956 60.022 58.100 -0.056 0.000 1.135 140 Y CB -0.234 38.187 38.460 -0.066 0.000 0.980 140 Y HN 0.094 nan 8.280 nan 0.000 0.499 141 R N -0.748 119.721 120.500 -0.051 0.000 2.073 141 R HA -0.135 4.206 4.340 0.001 0.000 0.234 141 R C 2.245 178.391 176.300 -0.257 0.000 1.134 141 R CA 1.710 57.687 56.100 -0.205 0.000 0.952 141 R CB -0.723 29.547 30.300 -0.050 0.000 0.850 141 R HN 0.262 nan 8.270 nan 0.000 0.433 142 V N 0.908 120.798 119.914 -0.041 0.000 2.295 142 V HA -0.236 3.884 4.120 0.001 0.000 0.246 142 V C 2.386 178.586 176.094 0.176 0.000 1.049 142 V CA 1.986 64.368 62.300 0.137 0.000 1.024 142 V CB -0.690 31.212 31.823 0.132 0.000 0.648 142 V HN 0.437 nan 8.190 nan 0.000 0.447 143 A N -0.106 122.735 122.820 0.035 0.000 1.933 143 A HA -0.266 4.054 4.320 0.001 0.000 0.218 143 A C 2.392 179.983 177.584 0.011 0.000 1.175 143 A CA 2.096 54.156 52.037 0.037 0.000 0.628 143 A CB -0.569 18.422 19.000 -0.015 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.444 144 R N -1.261 119.132 120.500 -0.179 0.000 2.092 144 R HA -0.153 4.187 4.340 0.001 0.000 0.231 144 R C 1.978 178.231 176.300 -0.079 0.000 1.119 144 R CA 1.725 57.691 56.100 -0.223 0.000 0.970 144 R CB -0.436 29.588 30.300 -0.459 0.000 0.864 144 R HN 0.770 nan 8.270 nan 0.000 0.440 145 H N -1.554 117.508 119.070 -0.012 0.000 2.319 145 H HA -0.178 4.378 4.556 0.001 0.000 0.299 145 H C 1.697 176.989 175.328 -0.060 0.000 1.092 145 H CA 2.037 58.056 56.048 -0.048 0.000 1.302 145 H CB -0.074 29.641 29.762 -0.079 0.000 1.373 145 H HN 0.239 nan 8.280 nan 0.000 0.497 146 Y N -0.128 120.231 120.300 0.098 0.000 2.181 146 Y HA -0.254 4.296 4.550 0.001 0.000 0.288 146 Y C 3.039 178.959 175.900 0.033 0.000 1.146 146 Y CA 1.383 59.517 58.100 0.055 0.000 1.164 146 Y CB -0.470 38.018 38.460 0.047 0.000 0.982 146 Y HN 0.141 nan 8.280 nan 0.000 0.515 147 S N 0.111 115.914 115.700 0.172 0.000 2.370 147 S HA -0.230 4.240 4.470 0.001 0.000 0.226 147 S C 2.150 176.784 174.600 0.057 0.000 1.033 147 S CA 1.516 59.770 58.200 0.089 0.000 1.011 147 S CB -0.173 63.053 63.200 0.043 0.000 0.852 147 S HN 0.415 nan 8.310 nan 0.000 0.457 148 R N 0.522 121.047 120.500 0.043 0.000 2.096 148 R HA 0.065 4.405 4.340 0.001 0.000 0.235 148 R C 2.207 178.521 176.300 0.023 0.000 1.127 148 R CA 1.275 57.392 56.100 0.029 0.000 0.968 148 R CB -0.387 29.932 30.300 0.032 0.000 0.861 148 R HN 0.447 nan 8.270 nan 0.000 0.440 149 A N 0.573 123.404 122.820 0.017 0.000 2.302 149 A HA 0.060 4.381 4.320 0.001 0.000 0.219 149 A C 0.190 177.788 177.584 0.023 0.000 1.243 149 A CA -0.033 52.002 52.037 -0.003 0.000 0.856 149 A CB 0.162 19.128 19.000 -0.057 0.000 0.893 149 A HN 0.094 nan 8.150 nan 0.000 0.491 150 K N -0.658 119.768 120.400 0.044 0.000 3.069 150 K HA -0.137 4.184 4.320 0.001 0.000 0.267 150 K C -0.410 176.236 176.600 0.078 0.000 1.082 150 K CA 0.995 57.314 56.287 0.054 0.000 0.782 150 K CB -1.288 31.234 32.500 0.036 0.000 1.230 150 K HN 0.690 nan 8.250 nan 0.000 0.488 151 Q N -0.555 119.317 119.800 0.121 0.000 2.378 151 Q HA 0.531 4.872 4.340 0.001 0.000 0.276 151 Q C 0.395 176.548 176.000 0.256 0.000 1.083 151 Q CA -0.446 55.467 55.803 0.184 0.000 0.856 151 Q CB 1.866 30.732 28.738 0.214 0.000 1.383 151 Q HN 0.292 nan 8.270 nan 0.000 0.458 152 T N -2.161 112.522 114.554 0.214 0.000 2.887 152 T HA 0.513 4.863 4.350 0.001 0.000 0.288 152 T C -0.128 174.526 174.700 -0.077 0.000 1.021 152 T CA -0.902 61.251 62.100 0.088 0.000 1.000 152 T CB 1.187 70.087 68.868 0.052 0.000 1.034 152 T HN 0.381 nan 8.240 nan 0.000 0.467 153 L N 3.209 124.180 121.223 -0.420 0.000 2.578 153 L HA 0.282 4.622 4.340 0.001 0.000 0.279 153 L C -2.305 174.453 176.870 -0.186 0.000 1.227 153 L CA -0.969 53.475 54.840 -0.660 0.000 0.900 153 L CB -0.387 41.381 42.059 -0.485 0.000 1.144 153 L HN 0.498 nan 8.230 nan 0.000 0.496 154 P HA -0.041 nan 4.420 nan 0.000 0.264 154 P C 0.897 178.194 177.300 -0.005 0.000 1.183 154 P CA -0.137 62.994 63.100 0.052 0.000 0.763 154 P CB 0.552 32.351 31.700 0.164 0.000 0.807 155 V N 4.041 123.942 119.914 -0.023 0.000 2.380 155 V HA -0.266 3.855 4.120 0.001 0.000 0.251 155 V C 2.088 178.120 176.094 -0.103 0.000 1.063 155 V CA 1.817 64.108 62.300 -0.015 0.000 1.055 155 V CB -1.023 30.810 31.823 0.016 0.000 0.657 155 V HN 0.597 nan 8.190 nan 0.000 0.455 156 I N -0.559 119.889 120.570 -0.205 0.000 2.264 156 I HA -0.264 3.907 4.170 0.001 0.000 0.248 156 I C 2.140 178.004 176.117 -0.422 0.000 1.111 156 I CA 1.800 62.897 61.300 -0.338 0.000 1.382 156 I CB -0.407 37.330 38.000 -0.438 0.000 1.060 156 I HN 0.365 nan 8.210 nan 0.000 0.418 157 Y N -1.099 119.018 120.300 -0.305 0.000 2.337 157 Y HA -0.109 4.442 4.550 0.001 0.000 0.293 157 Y C 2.474 177.972 175.900 -0.669 0.000 1.123 157 Y CA 1.135 58.859 58.100 -0.628 0.000 1.201 157 Y CB -0.416 37.644 38.460 -0.666 0.000 1.011 157 Y HN -0.033 nan 8.280 nan 0.000 0.545 158 V N 0.339 120.167 119.914 -0.144 0.000 2.407 158 V HA -0.306 3.814 4.120 0.001 0.000 0.248 158 V C 2.083 178.281 176.094 0.174 0.000 1.055 158 V CA 1.827 64.155 62.300 0.046 0.000 1.049 158 V CB -0.469 31.439 31.823 0.141 0.000 0.662 158 V HN 0.362 nan 8.190 nan 0.000 0.455 159 K N -0.268 120.160 120.400 0.046 0.000 2.002 159 K HA -0.113 4.207 4.320 0.001 0.000 0.209 159 K C 2.149 178.870 176.600 0.201 0.000 1.048 159 K CA 1.418 57.751 56.287 0.076 0.000 0.930 159 K CB -0.342 31.985 32.500 -0.288 0.000 0.714 159 K HN 0.318 nan 8.250 nan 0.000 0.438 160 L N -0.043 121.170 121.223 -0.017 0.000 2.012 160 L HA -0.227 4.114 4.340 0.001 0.000 0.210 160 L C 2.405 179.402 176.870 0.213 0.000 1.073 160 L CA 1.560 56.408 54.840 0.015 0.000 0.748 160 L CB -0.529 41.489 42.059 -0.070 0.000 0.891 160 L HN 0.300 nan 8.230 nan 0.000 0.431 161 Y N -1.737 118.631 120.300 0.114 0.000 2.133 161 Y HA -0.273 4.278 4.550 0.001 0.000 0.287 161 Y C 2.787 178.708 175.900 0.035 0.000 1.134 161 Y CA 0.233 58.371 58.100 0.063 0.000 1.133 161 Y CB -0.144 38.348 38.460 0.052 0.000 0.987 161 Y HN 0.132 nan 8.280 nan 0.000 0.502 162 M N -0.751 119.025 119.600 0.294 0.000 2.159 162 M HA -0.243 4.237 4.480 0.001 0.000 0.263 162 M C 2.119 178.470 176.300 0.085 0.000 1.063 162 M CA 1.465 56.871 55.300 0.176 0.000 1.110 162 M CB -1.418 31.466 32.600 0.473 0.000 1.374 162 M HN 0.377 nan 8.290 nan 0.000 0.411 163 Y N 1.522 121.752 120.300 -0.116 0.000 2.145 163 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 163 Y C 2.379 178.165 175.900 -0.189 0.000 1.145 163 Y CA 2.000 59.783 58.100 -0.529 0.000 1.148 163 Y CB -0.263 37.782 38.460 -0.692 0.000 0.981 163 Y HN 0.329 nan 8.280 nan 0.000 0.507 164 Q N -0.516 119.320 119.800 0.058 0.000 2.167 164 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 164 Q C 2.149 178.084 176.000 -0.108 0.000 0.970 164 Q CA 1.411 57.209 55.803 -0.009 0.000 0.855 164 Q CB -0.269 28.508 28.738 0.065 0.000 0.911 164 Q HN 0.523 nan 8.270 nan 0.000 0.438 165 L N -0.284 120.844 121.223 -0.158 0.000 2.027 165 L HA -0.123 4.218 4.340 0.001 0.000 0.206 165 L C 1.746 178.448 176.870 -0.279 0.000 1.074 165 L CA 1.740 56.423 54.840 -0.263 0.000 0.745 165 L CB -0.503 41.327 42.059 -0.381 0.000 0.898 165 L HN 0.044 nan 8.230 nan 0.000 0.433 166 F N 0.167 120.019 119.950 -0.164 0.000 2.216 166 F HA -0.095 4.432 4.527 0.001 0.000 0.300 166 F C 2.678 178.347 175.800 -0.218 0.000 1.085 166 F CA 1.203 59.093 58.000 -0.182 0.000 1.326 166 F CB -0.654 38.240 39.000 -0.177 0.000 1.027 166 F HN 0.075 nan 8.300 nan 0.000 0.497 167 R N -0.021 120.408 120.500 -0.119 0.000 2.075 167 R HA -0.135 4.205 4.340 0.001 0.000 0.232 167 R C 2.564 178.774 176.300 -0.150 0.000 1.126 167 R CA 1.627 57.668 56.100 -0.098 0.000 0.963 167 R CB -0.619 29.592 30.300 -0.147 0.000 0.858 167 R HN 0.376 nan 8.270 nan 0.000 0.435 168 S N 0.858 116.428 115.700 -0.216 0.000 2.382 168 S HA -0.118 4.352 4.470 0.001 0.000 0.228 168 S C 2.064 176.575 174.600 -0.148 0.000 1.027 168 S CA 0.977 59.000 58.200 -0.296 0.000 0.991 168 S CB -0.438 62.666 63.200 -0.159 0.000 0.823 168 S HN 0.235 nan 8.310 nan 0.000 0.469 169 L N 1.216 122.337 121.223 -0.169 0.000 2.072 169 L HA 0.047 4.387 4.340 0.001 0.000 0.205 169 L C 3.260 179.924 176.870 -0.344 0.000 1.079 169 L CA 1.026 55.660 54.840 -0.343 0.000 0.752 169 L CB -0.965 40.885 42.059 -0.349 0.000 0.906 169 L HN 0.471 nan 8.230 nan 0.000 0.436 170 A N -0.384 122.371 122.820 -0.110 0.000 1.908 170 A HA -0.303 4.017 4.320 0.001 0.000 0.218 170 A C 2.194 179.796 177.584 0.030 0.000 1.181 170 A CA 1.793 53.830 52.037 0.001 0.000 0.627 170 A CB -0.895 18.154 19.000 0.082 0.000 0.818 170 A HN 0.465 nan 8.150 nan 0.000 0.445 171 Y N 1.328 121.565 120.300 -0.104 0.000 2.089 171 Y HA -0.203 4.347 4.550 0.001 0.000 0.282 171 Y C 2.167 178.090 175.900 0.039 0.000 1.139 171 Y CA 2.025 60.080 58.100 -0.075 0.000 1.123 171 Y CB -0.397 37.929 38.460 -0.223 0.000 0.980 171 Y HN 0.418 nan 8.280 nan 0.000 0.493 172 I N -2.499 118.098 120.570 0.045 0.000 2.394 172 I HA -0.245 3.926 4.170 0.001 0.000 0.251 172 I C 1.989 178.236 176.117 0.217 0.000 1.136 172 I CA 1.874 63.266 61.300 0.152 0.000 1.425 172 I CB -0.970 37.228 38.000 0.330 0.000 1.079 172 I HN 0.246 nan 8.210 nan 0.000 0.425 173 H N 1.452 120.542 119.070 0.032 0.000 2.457 173 H HA -0.094 4.463 4.556 0.001 0.000 0.294 173 H C 2.620 177.912 175.328 -0.060 0.000 1.064 173 H CA 1.102 57.164 56.048 0.023 0.000 1.330 173 H CB 0.127 29.916 29.762 0.044 0.000 1.395 173 H HN 0.579 nan 8.280 nan 0.000 0.541 174 S N 0.515 116.170 115.700 -0.075 0.000 2.442 174 S HA -0.142 4.329 4.470 0.001 0.000 0.236 174 S C 1.409 175.782 174.600 -0.379 0.000 1.007 174 S CA 0.916 58.947 58.200 -0.281 0.000 0.965 174 S CB -0.531 62.385 63.200 -0.475 0.000 0.773 174 S HN 0.321 nan 8.310 nan 0.000 0.504 175 F N 1.520 121.420 119.950 -0.084 0.000 2.727 175 F HA 0.421 4.948 4.527 0.001 0.000 0.302 175 F C 1.901 177.678 175.800 -0.037 0.000 1.097 175 F CA 0.034 57.985 58.000 -0.082 0.000 1.330 175 F CB 0.247 39.164 39.000 -0.137 0.000 1.084 175 F HN 0.392 nan 8.300 nan 0.000 0.578 176 G N 1.398 110.264 108.800 0.111 0.000 2.143 176 G HA2 -0.309 3.651 3.960 0.001 0.000 0.249 176 G HA3 -0.309 3.651 3.960 0.001 0.000 0.249 176 G C 0.175 175.118 174.900 0.071 0.000 0.981 176 G CA -0.200 44.936 45.100 0.061 0.000 0.665 176 G HN 0.316 nan 8.290 nan 0.000 0.528 177 I N 0.595 121.252 120.570 0.144 0.000 2.342 177 I HA 0.419 4.590 4.170 0.001 0.000 0.291 177 I C 0.718 176.962 176.117 0.213 0.000 1.010 177 I CA -0.744 60.651 61.300 0.159 0.000 1.308 177 I CB 1.447 39.563 38.000 0.194 0.000 1.400 177 I HN 0.211 nan 8.210 nan 0.000 0.488 178 C N 6.577 125.965 119.300 0.148 0.000 2.351 178 C HA 0.288 4.748 4.460 0.001 0.000 0.326 178 C C 1.723 176.825 174.990 0.187 0.000 1.272 178 C CA -0.422 58.699 59.018 0.171 0.000 1.650 178 C CB 0.521 28.316 27.740 0.092 0.000 2.257 178 C HN 0.880 nan 8.230 nan 0.000 0.505 179 H N 3.703 122.840 119.070 0.112 0.000 2.357 179 H HA 0.008 4.565 4.556 0.001 0.000 0.301 179 H C 1.374 176.667 175.328 -0.059 0.000 1.082 179 H CA 2.176 58.184 56.048 -0.066 0.000 1.342 179 H CB 0.113 29.762 29.762 -0.190 0.000 1.389 179 H HN 0.891 nan 8.280 nan 0.000 0.511 180 R N -0.423 120.183 120.500 0.178 0.000 3.994 180 R HA -0.192 4.149 4.340 0.001 0.000 0.403 180 R C -0.494 175.877 176.300 0.117 0.000 1.126 180 R CA 1.172 57.332 56.100 0.099 0.000 1.143 180 R CB -1.680 28.643 30.300 0.039 0.000 1.695 180 R HN 0.351 nan 8.270 nan 0.000 0.555 181 D N 0.082 120.665 120.400 0.304 0.000 3.007 181 D HA 0.181 4.822 4.640 0.001 0.000 0.363 181 D C -0.442 175.909 176.300 0.086 0.000 1.474 181 D CA -0.302 53.811 54.000 0.188 0.000 0.767 181 D CB 0.359 41.220 40.800 0.103 0.000 1.227 181 D HN 0.025 nan 8.370 nan 0.000 0.471 182 I N 2.510 123.048 120.570 -0.053 0.000 2.517 182 I HA 0.172 4.342 4.170 0.001 0.000 0.285 182 I C 0.647 176.583 176.117 -0.301 0.000 1.106 182 I CA 0.500 61.623 61.300 -0.295 0.000 1.402 182 I CB -0.118 37.755 38.000 -0.213 0.000 1.399 182 I HN 0.239 nan 8.210 nan 0.000 0.535 183 K N 6.077 126.220 120.400 -0.428 0.000 2.597 183 K HA 0.453 4.773 4.320 0.001 0.000 0.282 183 K C -2.941 173.390 176.600 -0.450 0.000 0.975 183 K CA -1.324 54.538 56.287 -0.710 0.000 0.867 183 K CB 1.297 33.390 32.500 -0.678 0.000 1.465 183 K HN -0.092 nan 8.250 nan 0.000 0.417 184 P HA -0.224 nan 4.420 nan 0.000 0.217 184 P C 0.816 178.071 177.300 -0.074 0.000 1.151 184 P CA 1.549 64.579 63.100 -0.117 0.000 0.849 184 P CB 0.150 31.900 31.700 0.083 0.000 0.787 185 Q N -1.602 118.115 119.800 -0.138 0.000 2.364 185 Q HA -0.070 4.270 4.340 0.001 0.000 0.207 185 Q C 0.878 176.792 176.000 -0.144 0.000 0.970 185 Q CA 0.771 56.476 55.803 -0.164 0.000 0.888 185 Q CB -0.365 28.180 28.738 -0.322 0.000 0.951 185 Q HN 0.300 nan 8.270 nan 0.000 0.469 186 N N -0.166 118.431 118.700 -0.172 0.000 2.235 186 N HA 0.145 4.885 4.740 0.001 0.000 0.209 186 N C -0.821 174.582 175.510 -0.178 0.000 1.122 186 N CA 0.260 53.215 53.050 -0.158 0.000 0.845 186 N CB 0.718 39.104 38.487 -0.169 0.000 1.004 186 N HN 0.140 nan 8.380 nan 0.000 0.499 187 L N 1.537 122.656 121.223 -0.174 0.000 2.324 187 L HA 0.449 4.789 4.340 0.001 0.000 0.274 187 L C -0.219 176.545 176.870 -0.178 0.000 1.012 187 L CA -0.469 54.260 54.840 -0.186 0.000 0.859 187 L CB 1.328 43.265 42.059 -0.203 0.000 1.224 187 L HN -0.220 nan 8.230 nan 0.000 0.429 188 L N 4.495 125.619 121.223 -0.165 0.000 2.395 188 L HA 0.545 4.886 4.340 0.001 0.000 0.269 188 L C -0.349 176.385 176.870 -0.227 0.000 1.133 188 L CA -0.389 54.345 54.840 -0.176 0.000 0.812 188 L CB 1.105 43.072 42.059 -0.153 0.000 1.125 188 L HN 0.468 nan 8.230 nan 0.000 0.452 189 L N 1.940 123.020 121.223 -0.238 0.000 2.422 189 L HA 0.441 4.782 4.340 0.001 0.000 0.264 189 L C -0.775 175.994 176.870 -0.168 0.000 0.984 189 L CA -0.581 54.096 54.840 -0.272 0.000 0.819 189 L CB 2.503 44.318 42.059 -0.407 0.000 1.330 189 L HN 0.531 nan 8.230 nan 0.000 0.410 190 D N 3.157 123.492 120.400 -0.108 0.000 2.392 190 D HA 0.266 4.907 4.640 0.001 0.000 0.228 190 D C -2.011 174.288 176.300 -0.002 0.000 1.074 190 D CA -1.717 52.252 54.000 -0.053 0.000 0.838 190 D CB 2.495 43.276 40.800 -0.031 0.000 1.067 190 D HN 0.185 nan 8.370 nan 0.000 0.511 191 P HA -0.138 nan 4.420 nan 0.000 0.217 191 P C 0.532 177.860 177.300 0.046 0.000 1.151 191 P CA 1.058 64.168 63.100 0.017 0.000 0.849 191 P CB 0.494 32.199 31.700 0.009 0.000 0.787 192 D N -1.772 118.656 120.400 0.046 0.000 2.144 192 D HA -0.074 4.567 4.640 0.001 0.000 0.207 192 D C 1.933 178.278 176.300 0.076 0.000 0.970 192 D CA 1.926 55.961 54.000 0.058 0.000 0.853 192 D CB -1.140 39.685 40.800 0.041 0.000 1.007 192 D HN 0.250 nan 8.370 nan 0.000 0.469 193 T N -2.171 112.421 114.554 0.063 0.000 3.081 193 T HA 0.400 4.751 4.350 0.001 0.000 0.255 193 T C 1.332 176.091 174.700 0.098 0.000 1.113 193 T CA 0.794 62.930 62.100 0.061 0.000 1.082 193 T CB 0.201 69.086 68.868 0.029 0.000 0.939 193 T HN 0.199 nan 8.240 nan 0.000 0.506 194 A N -0.084 122.829 122.820 0.156 0.000 2.899 194 A HA -0.105 4.216 4.320 0.001 0.000 0.257 194 A C 0.441 178.162 177.584 0.228 0.000 1.335 194 A CA 0.664 52.874 52.037 0.288 0.000 0.924 194 A CB -2.632 16.545 19.000 0.295 0.000 1.105 194 A HN 0.609 nan 8.150 nan 0.000 0.765 195 V N 0.266 120.235 119.914 0.093 0.000 2.530 195 V HA 0.505 4.625 4.120 0.001 0.000 0.282 195 V C 0.541 176.620 176.094 -0.025 0.000 1.048 195 V CA 0.634 62.953 62.300 0.032 0.000 0.997 195 V CB 1.504 33.321 31.823 -0.010 0.000 0.987 195 V HN 0.669 nan 8.190 nan 0.000 0.477 196 L N 6.023 127.227 121.223 -0.032 0.000 2.329 196 L HA 0.653 4.993 4.340 0.001 0.000 0.279 196 L C -0.444 176.379 176.870 -0.079 0.000 1.014 196 L CA -0.395 54.375 54.840 -0.116 0.000 0.814 196 L CB 1.402 43.387 42.059 -0.124 0.000 1.257 196 L HN 0.571 nan 8.230 nan 0.000 0.424 197 K N 4.793 125.135 120.400 -0.097 0.000 2.443 197 K HA 0.414 4.735 4.320 0.001 0.000 0.252 197 K C -1.487 175.082 176.600 -0.053 0.000 0.933 197 K CA -0.860 55.397 56.287 -0.050 0.000 0.792 197 K CB 2.501 34.977 32.500 -0.039 0.000 1.185 197 K HN 0.405 nan 8.250 nan 0.000 0.425 198 L N 3.708 124.927 121.223 -0.007 0.000 2.349 198 L HA 0.377 4.718 4.340 0.001 0.000 0.275 198 L C -0.346 176.605 176.870 0.134 0.000 1.115 198 L CA 0.174 55.005 54.840 -0.016 0.000 0.820 198 L CB 0.423 42.469 42.059 -0.021 0.000 1.135 198 L HN 0.933 nan 8.230 nan 0.000 0.445 199 C N 1.682 121.020 119.300 0.063 0.000 3.307 199 C HA 0.669 5.129 4.460 0.001 0.000 0.350 199 C C -0.244 174.805 174.990 0.099 0.000 1.549 199 C CA -0.707 58.416 59.018 0.175 0.000 1.396 199 C CB 1.343 29.126 27.740 0.072 0.000 1.970 199 C HN 0.958 nan 8.230 nan 0.000 0.441 200 D N -0.234 120.237 120.400 0.119 0.000 3.357 200 D HA -0.165 4.475 4.640 0.001 0.000 0.238 200 D C -0.594 175.564 176.300 -0.237 0.000 1.126 200 D CA 0.434 54.422 54.000 -0.020 0.000 0.984 200 D CB -0.971 39.794 40.800 -0.058 0.000 0.925 200 D HN 0.603 nan 8.370 nan 0.000 0.414 201 F N 0.246 120.056 119.950 -0.235 0.000 2.701 201 F HA 0.339 4.866 4.527 0.001 0.000 0.295 201 F C 2.239 177.797 175.800 -0.404 0.000 1.165 201 F CA 0.267 58.056 58.000 -0.352 0.000 1.399 201 F CB 0.481 39.360 39.000 -0.203 0.000 0.996 201 F HN 0.339 nan 8.300 nan 0.000 0.513 202 G N -0.892 107.650 108.800 -0.430 0.000 2.559 202 G HA2 -0.137 3.824 3.960 0.001 0.000 0.216 202 G HA3 -0.137 3.824 3.960 0.001 0.000 0.216 202 G C 1.512 176.077 174.900 -0.558 0.000 1.126 202 G CA 0.801 45.424 45.100 -0.795 0.000 0.778 202 G HN 0.355 nan 8.290 nan 0.000 0.543 203 S N -0.316 115.183 115.700 -0.336 0.000 2.540 203 S HA 0.520 4.990 4.470 0.001 0.000 0.222 203 S C 1.227 175.744 174.600 -0.138 0.000 1.008 203 S CA 0.021 58.141 58.200 -0.132 0.000 0.939 203 S CB 0.635 63.788 63.200 -0.079 0.000 0.865 203 S HN 0.577 nan 8.310 nan 0.000 0.499 204 A N 2.349 125.035 122.820 -0.224 0.000 2.531 204 A HA 0.453 4.774 4.320 0.001 0.000 0.236 204 A C 0.267 177.842 177.584 -0.015 0.000 1.062 204 A CA 0.495 52.470 52.037 -0.103 0.000 0.760 204 A CB 0.153 19.165 19.000 0.019 0.000 0.995 204 A HN 0.330 nan 8.150 nan 0.000 0.501 205 K N 1.013 121.427 120.400 0.024 0.000 2.562 205 K HA 0.316 4.636 4.320 0.001 0.000 0.267 205 K C -1.065 175.550 176.600 0.024 0.000 0.938 205 K CA -0.605 55.690 56.287 0.013 0.000 0.840 205 K CB 1.462 33.962 32.500 -0.000 0.000 1.390 205 K HN 0.748 nan 8.250 nan 0.000 0.428 206 Q N 4.220 124.023 119.800 0.004 0.000 2.307 206 Q HA 0.220 4.560 4.340 0.001 0.000 0.261 206 Q C -1.205 174.784 176.000 -0.017 0.000 1.051 206 Q CA -0.010 55.796 55.803 0.005 0.000 0.911 206 Q CB 0.391 29.126 28.738 -0.005 0.000 1.227 206 Q HN 0.449 nan 8.270 nan 0.000 0.418 207 L N 4.938 126.149 121.223 -0.020 0.000 2.281 207 L HA 0.410 4.751 4.340 0.001 0.000 0.285 207 L C -0.701 176.137 176.870 -0.054 0.000 1.074 207 L CA -0.923 53.883 54.840 -0.056 0.000 0.817 207 L CB 1.021 43.042 42.059 -0.063 0.000 1.168 207 L HN 0.452 nan 8.230 nan 0.000 0.434 208 V N 4.210 124.083 119.914 -0.067 0.000 2.384 208 V HA 0.322 4.443 4.120 0.001 0.000 0.287 208 V C 0.433 176.488 176.094 -0.065 0.000 1.020 208 V CA -0.805 61.463 62.300 -0.053 0.000 0.850 208 V CB 1.632 33.428 31.823 -0.043 0.000 0.987 208 V HN 0.719 nan 8.190 nan 0.000 0.436 209 R N 2.927 123.396 120.500 -0.052 0.000 2.583 209 R HA 0.302 4.642 4.340 0.001 0.000 0.274 209 R C 1.359 177.629 176.300 -0.050 0.000 0.998 209 R CA 1.569 57.638 56.100 -0.052 0.000 1.081 209 R CB 0.035 30.314 30.300 -0.035 0.000 0.940 209 R HN 1.171 nan 8.270 nan 0.000 0.413 210 G N 2.676 111.443 108.800 -0.056 0.000 2.241 210 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 210 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 210 G C -0.385 174.480 174.900 -0.059 0.000 0.998 210 G CA 0.284 45.354 45.100 -0.049 0.000 0.621 210 G HN 0.637 nan 8.290 nan 0.000 0.519 211 E N 1.653 121.808 120.200 -0.075 0.000 2.197 211 E HA 0.472 4.823 4.350 0.001 0.000 0.281 211 E C -2.622 173.907 176.600 -0.119 0.000 0.995 211 E CA -1.907 54.444 56.400 -0.082 0.000 0.808 211 E CB 1.527 31.181 29.700 -0.076 0.000 1.093 211 E HN 0.181 nan 8.360 nan 0.000 0.394 212 P HA 0.146 nan 4.420 nan 0.000 0.275 212 P C -0.882 176.324 177.300 -0.157 0.000 1.228 212 P CA -0.345 62.679 63.100 -0.125 0.000 0.786 212 P CB 0.687 32.346 31.700 -0.069 0.000 0.927 213 N N 0.207 118.773 118.700 -0.224 0.000 2.235 213 N HA 0.264 5.005 4.740 0.001 0.000 0.293 213 N C -0.883 174.583 175.510 -0.074 0.000 1.083 213 N CA -0.606 52.323 53.050 -0.201 0.000 0.801 213 N CB 2.166 40.423 38.487 -0.383 0.000 1.559 213 N HN 0.167 nan 8.380 nan 0.000 0.472 214 V N 0.219 120.073 119.914 -0.100 0.000 2.788 214 V HA 0.084 4.204 4.120 0.001 0.000 0.307 214 V C 1.261 177.286 176.094 -0.114 0.000 1.069 214 V CA 0.183 62.326 62.300 -0.262 0.000 1.173 214 V CB 0.600 31.916 31.823 -0.846 0.000 0.925 214 V HN 0.823 nan 8.190 nan 0.000 0.492 215 S N 2.378 118.035 115.700 -0.072 0.000 2.556 215 S HA 0.105 4.575 4.470 0.001 0.000 0.216 215 S C 0.835 175.424 174.600 -0.019 0.000 0.970 215 S CA 0.356 58.571 58.200 0.025 0.000 0.912 215 S CB -0.630 62.639 63.200 0.115 0.000 0.790 215 S HN 1.170 nan 8.310 nan 0.000 0.504 216 Y N 1.219 121.546 120.300 0.045 0.000 2.583 216 Y HA 0.617 5.167 4.550 0.001 0.000 0.294 216 Y C 0.119 176.030 175.900 0.019 0.000 1.170 216 Y CA -2.202 55.910 58.100 0.020 0.000 1.265 216 Y CB -1.199 37.273 38.460 0.021 0.000 1.119 216 Y HN 0.245 nan 8.280 nan 0.000 0.522 217 I N -2.031 118.519 120.570 -0.034 0.000 3.223 217 I HA 0.584 4.754 4.170 0.001 0.000 0.317 217 I C 0.563 176.689 176.117 0.015 0.000 1.050 217 I CA -1.925 59.383 61.300 0.013 0.000 1.069 217 I CB 0.382 38.362 38.000 -0.033 0.000 1.406 217 I HN 0.172 nan 8.210 nan 0.000 0.596 218 C N 1.202 120.527 119.300 0.042 0.000 0.168 218 C HA -0.091 4.370 4.460 0.001 0.000 0.017 218 C C 0.430 175.477 174.990 0.094 0.000 0.171 218 C CA 0.100 59.157 59.018 0.065 0.000 0.499 218 C CB -2.076 25.687 27.740 0.039 0.000 3.212 218 C HN 1.063 nan 8.230 nan 0.000 1.118 219 S N 5.181 120.957 115.700 0.128 0.000 2.565 219 S HA 0.497 4.967 4.470 0.001 0.000 0.276 219 S C 0.282 174.992 174.600 0.182 0.000 1.326 219 S CA -0.127 58.152 58.200 0.131 0.000 1.045 219 S CB 0.889 64.157 63.200 0.113 0.000 0.918 219 S HN 0.962 nan 8.310 nan 0.000 0.505 220 R N 1.500 122.034 120.500 0.058 0.000 2.697 220 R HA 0.011 4.351 4.340 0.001 0.000 0.265 220 R C -0.189 176.149 176.300 0.063 0.000 1.009 220 R CA 0.470 56.593 56.100 0.038 0.000 1.099 220 R CB -0.405 29.852 30.300 -0.071 0.000 0.965 220 R HN 0.962 nan 8.270 nan 0.000 0.428 221 Y N -1.080 119.178 120.300 -0.070 0.000 2.977 221 Y HA -0.374 4.177 4.550 0.001 0.000 0.457 221 Y C 0.609 176.256 175.900 -0.420 0.000 1.381 221 Y CA 0.958 58.873 58.100 -0.307 0.000 2.219 221 Y CB -1.404 36.690 38.460 -0.611 0.000 0.937 221 Y HN 0.648 nan 8.280 nan 0.000 0.476 222 Y N 0.943 121.453 120.300 0.349 0.000 2.485 222 Y HA 0.273 4.824 4.550 0.001 0.000 0.260 222 Y C 0.861 176.976 175.900 0.357 0.000 1.173 222 Y CA -0.282 58.016 58.100 0.330 0.000 1.252 222 Y CB 0.247 38.829 38.460 0.204 0.000 1.123 222 Y HN -0.127 nan 8.280 nan 0.000 0.524 223 R N 1.402 122.086 120.500 0.307 0.000 2.389 223 R HA 0.477 4.817 4.340 0.001 0.000 0.295 223 R C 0.348 176.574 176.300 -0.122 0.000 1.075 223 R CA -0.267 55.901 56.100 0.113 0.000 1.005 223 R CB 0.651 30.959 30.300 0.014 0.000 0.987 223 R HN 0.155 nan 8.270 nan 0.000 0.452 224 A N 5.278 127.883 122.820 -0.359 0.000 2.483 224 A HA 0.154 4.475 4.320 0.001 0.000 0.238 224 A C -1.472 175.648 177.584 -0.773 0.000 1.070 224 A CA -1.230 50.177 52.037 -1.049 0.000 0.770 224 A CB 0.065 18.761 19.000 -0.506 0.000 1.008 224 A HN 0.533 nan 8.150 nan 0.000 0.497 225 P HA -0.237 nan 4.420 nan 0.000 0.216 225 P C 1.343 178.548 177.300 -0.159 0.000 1.153 225 P CA 1.755 64.560 63.100 -0.491 0.000 0.858 225 P CB 0.059 31.582 31.700 -0.295 0.000 0.789 226 E N 0.140 120.294 120.200 -0.075 0.000 2.153 226 E HA -0.158 4.192 4.350 0.001 0.000 0.194 226 E C 1.944 178.568 176.600 0.040 0.000 0.988 226 E CA 1.171 57.625 56.400 0.090 0.000 0.811 226 E CB -1.288 28.454 29.700 0.071 0.000 0.746 226 E HN 0.292 nan 8.360 nan 0.000 0.466 227 L N 0.499 121.653 121.223 -0.115 0.000 2.072 227 L HA -0.057 4.283 4.340 0.001 0.000 0.205 227 L C 2.823 179.647 176.870 -0.077 0.000 1.079 227 L CA 0.853 55.615 54.840 -0.129 0.000 0.752 227 L CB -0.395 41.525 42.059 -0.232 0.000 0.906 227 L HN 0.045 nan 8.230 nan 0.000 0.436 228 I N -0.706 119.766 120.570 -0.164 0.000 2.264 228 I HA -0.312 3.858 4.170 0.001 0.000 0.248 228 I C 2.047 178.065 176.117 -0.165 0.000 1.111 228 I CA 1.634 62.807 61.300 -0.212 0.000 1.382 228 I CB -0.299 37.467 38.000 -0.391 0.000 1.060 228 I HN 0.127 nan 8.210 nan 0.000 0.418 229 F N 0.838 120.780 119.950 -0.013 0.000 2.771 229 F HA 0.088 4.615 4.527 0.000 0.000 0.299 229 F C 1.797 177.617 175.800 0.033 0.000 1.177 229 F CA 0.528 58.542 58.000 0.023 0.000 1.450 229 F CB -0.049 38.959 39.000 0.013 0.000 1.114 229 F HN 0.253 nan 8.300 nan 0.000 0.587 230 G N 0.620 109.523 108.800 0.173 0.000 2.137 230 G HA2 -0.198 3.762 3.960 0.001 0.000 0.237 230 G HA3 -0.198 3.762 3.960 0.001 0.000 0.237 230 G C 0.273 175.263 174.900 0.150 0.000 1.002 230 G CA -0.179 45.008 45.100 0.144 0.000 0.702 230 G HN 0.606 nan 8.290 nan 0.000 0.515 231 A N -0.076 122.847 122.820 0.171 0.000 2.445 231 A HA 0.668 4.989 4.320 0.001 0.000 0.242 231 A C 1.474 179.202 177.584 0.240 0.000 1.075 231 A CA 1.494 53.638 52.037 0.178 0.000 0.777 231 A CB 0.335 19.449 19.000 0.190 0.000 1.013 231 A HN 1.587 nan 8.150 nan 0.000 0.493 232 T N -2.039 112.590 114.554 0.124 0.000 3.040 232 T HA 0.143 4.493 4.350 0.001 0.000 0.266 232 T C 0.175 174.762 174.700 -0.187 0.000 1.005 232 T CA 0.523 62.636 62.100 0.022 0.000 0.906 232 T CB 0.042 68.910 68.868 0.001 0.000 1.082 232 T HN 0.682 nan 8.240 nan 0.000 0.531 233 D N 0.918 121.253 120.400 -0.109 0.000 2.501 233 D HA 0.083 4.723 4.640 0.001 0.000 0.226 233 D C 0.392 176.609 176.300 -0.138 0.000 1.198 233 D CA -0.764 53.140 54.000 -0.160 0.000 0.830 233 D CB -0.900 39.862 40.800 -0.064 0.000 1.014 233 D HN 0.599 nan 8.370 nan 0.000 0.496 234 Y N 0.960 121.254 120.300 -0.009 0.000 2.394 234 Y HA 0.407 4.958 4.550 0.001 0.000 0.351 234 Y C 0.989 176.881 175.900 -0.013 0.000 1.272 234 Y CA -0.662 57.435 58.100 -0.006 0.000 1.508 234 Y CB -0.055 38.402 38.460 -0.005 0.000 1.369 234 Y HN -0.038 nan 8.280 nan 0.000 0.639 235 T N -3.117 111.574 114.554 0.230 0.000 2.762 235 T HA 0.329 4.679 4.350 0.001 0.000 0.272 235 T C 0.703 175.481 174.700 0.130 0.000 0.982 235 T CA -0.442 61.724 62.100 0.109 0.000 1.013 235 T CB 0.946 69.841 68.868 0.046 0.000 1.309 235 T HN 0.594 nan 8.240 nan 0.000 0.572 236 S N 0.748 116.429 115.700 -0.032 0.000 2.547 236 S HA -0.044 4.427 4.470 0.001 0.000 0.235 236 S C 2.076 176.660 174.600 -0.027 0.000 0.980 236 S CA 0.982 59.057 58.200 -0.208 0.000 0.941 236 S CB -0.756 61.997 63.200 -0.746 0.000 0.763 236 S HN 0.856 nan 8.310 nan 0.000 0.532 237 S N 1.991 117.740 115.700 0.081 0.000 2.547 237 S HA -0.033 4.438 4.470 0.001 0.000 0.235 237 S C 1.718 176.453 174.600 0.225 0.000 0.980 237 S CA 0.557 58.862 58.200 0.176 0.000 0.941 237 S CB -0.927 62.367 63.200 0.158 0.000 0.763 237 S HN 0.773 nan 8.310 nan 0.000 0.532 238 I N -0.796 119.880 120.570 0.177 0.000 2.493 238 I HA -0.044 4.127 4.170 0.001 0.000 0.254 238 I C 1.537 177.800 176.117 0.243 0.000 1.160 238 I CA 1.394 62.787 61.300 0.154 0.000 1.445 238 I CB -0.507 37.481 38.000 -0.020 0.000 1.086 238 I HN -0.020 nan 8.210 nan 0.000 0.433 239 D N 1.575 122.128 120.400 0.255 0.000 2.144 239 D HA -0.089 4.552 4.640 0.001 0.000 0.200 239 D C 2.484 178.957 176.300 0.288 0.000 0.978 239 D CA 1.173 55.338 54.000 0.274 0.000 0.833 239 D CB -0.095 40.940 40.800 0.391 0.000 0.961 239 D HN 0.297 nan 8.370 nan 0.000 0.470 240 V N 0.708 120.832 119.914 0.349 0.000 2.427 240 V HA -0.165 3.955 4.120 0.001 0.000 0.248 240 V C 2.124 178.421 176.094 0.339 0.000 1.051 240 V CA 1.059 63.575 62.300 0.360 0.000 1.048 240 V CB -0.394 31.621 31.823 0.320 0.000 0.666 240 V HN 0.404 nan 8.190 nan 0.000 0.456 241 W N 1.101 122.511 121.300 0.183 0.000 2.355 241 W HA -0.187 4.473 4.660 0.000 0.000 0.309 241 W C 2.446 179.085 176.519 0.200 0.000 1.206 241 W CA 1.975 59.427 57.345 0.178 0.000 1.284 241 W CB -0.475 29.072 29.460 0.144 0.000 1.145 241 W HN 0.320 nan 8.180 nan 0.000 0.502 242 S N 1.144 117.106 115.700 0.436 0.000 2.370 242 S HA -0.175 4.295 4.470 0.001 0.000 0.226 242 S C 2.153 176.854 174.600 0.169 0.000 1.033 242 S CA 1.880 60.289 58.200 0.349 0.000 1.011 242 S CB -0.883 62.481 63.200 0.274 0.000 0.852 242 S HN 0.363 nan 8.310 nan 0.000 0.457 243 A N 1.454 124.329 122.820 0.093 0.000 1.933 243 A HA 0.048 4.368 4.320 0.001 0.000 0.218 243 A C 2.329 179.916 177.584 0.006 0.000 1.175 243 A CA 1.746 53.756 52.037 -0.044 0.000 0.628 243 A CB -1.380 17.532 19.000 -0.147 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 G N -1.028 107.802 108.800 0.050 0.000 2.422 244 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 244 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 244 G C 1.551 176.394 174.900 -0.095 0.000 1.146 244 G CA 1.272 46.351 45.100 -0.036 0.000 0.769 244 G HN 0.522 nan 8.290 nan 0.000 0.547 245 C N -0.100 119.150 119.300 -0.084 0.000 2.425 245 C HA 0.020 4.480 4.460 0.001 0.000 0.277 245 C C 3.059 178.112 174.990 0.105 0.000 1.280 245 C CA 0.659 59.664 59.018 -0.022 0.000 1.744 245 C CB -0.807 27.018 27.740 0.142 0.000 1.989 245 C HN 0.293 nan 8.230 nan 0.000 0.491 246 V N 0.837 120.841 119.914 0.149 0.000 2.358 246 V HA -0.170 3.950 4.120 0.001 0.000 0.246 246 V C 2.345 178.472 176.094 0.055 0.000 1.047 246 V CA 1.838 64.210 62.300 0.120 0.000 1.035 246 V CB -0.758 31.069 31.823 0.006 0.000 0.658 246 V HN 0.511 nan 8.190 nan 0.000 0.452 247 L N 1.298 122.529 121.223 0.013 0.000 1.989 247 L HA -0.104 4.236 4.340 0.001 0.000 0.211 247 L C 2.467 179.319 176.870 -0.030 0.000 1.071 247 L CA 2.556 57.389 54.840 -0.011 0.000 0.749 247 L CB -1.115 40.921 42.059 -0.038 0.000 0.890 247 L HN 0.204 nan 8.230 nan 0.000 0.431 248 A N -0.774 122.042 122.820 -0.006 0.000 1.908 248 A HA -0.294 4.026 4.320 0.001 0.000 0.218 248 A C 2.340 180.009 177.584 0.141 0.000 1.181 248 A CA 1.909 54.027 52.037 0.135 0.000 0.627 248 A CB -0.829 18.225 19.000 0.089 0.000 0.818 248 A HN 0.680 nan 8.150 nan 0.000 0.445 249 E N -0.184 120.050 120.200 0.056 0.000 2.110 249 E HA -0.137 4.213 4.350 0.001 0.000 0.193 249 E C 1.877 178.520 176.600 0.072 0.000 0.988 249 E CA 1.004 57.440 56.400 0.061 0.000 0.804 249 E CB -0.209 29.558 29.700 0.111 0.000 0.745 249 E HN 0.632 nan 8.360 nan 0.000 0.458 250 L N 0.461 121.722 121.223 0.063 0.000 2.141 250 L HA -0.144 4.197 4.340 0.001 0.000 0.209 250 L C 2.413 179.300 176.870 0.028 0.000 1.094 250 L CA 0.634 55.499 54.840 0.042 0.000 0.763 250 L CB -0.219 41.870 42.059 0.051 0.000 0.908 250 L HN 0.275 nan 8.230 nan 0.000 0.437 251 L N -0.948 120.293 121.223 0.030 0.000 2.131 251 L HA -0.147 4.193 4.340 0.001 0.000 0.206 251 L C 2.347 179.319 176.870 0.169 0.000 1.087 251 L CA 0.850 55.699 54.840 0.015 0.000 0.767 251 L CB -0.172 41.747 42.059 -0.233 0.000 0.917 251 L HN 0.246 nan 8.230 nan 0.000 0.441 252 L N -0.879 120.480 121.223 0.227 0.000 2.162 252 L HA 0.071 4.411 4.340 0.001 0.000 0.205 252 L C 1.561 178.478 176.870 0.078 0.000 1.086 252 L CA 0.994 55.934 54.840 0.166 0.000 0.778 252 L CB -0.211 41.888 42.059 0.067 0.000 0.928 252 L HN 0.499 nan 8.230 nan 0.000 0.446 253 G N -0.104 108.733 108.800 0.063 0.000 2.179 253 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 253 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 253 G C 0.048 174.968 174.900 0.033 0.000 0.990 253 G CA 0.254 45.385 45.100 0.052 0.000 0.646 253 G HN 0.478 nan 8.290 nan 0.000 0.517 254 Q N -1.578 118.231 119.800 0.015 0.000 2.578 254 Q HA 0.609 4.949 4.340 0.001 0.000 0.284 254 Q C -3.410 172.563 176.000 -0.046 0.000 0.960 254 Q CA -2.101 53.699 55.803 -0.006 0.000 0.809 254 Q CB 1.184 29.902 28.738 -0.033 0.000 1.462 254 Q HN 0.077 nan 8.270 nan 0.000 0.392 255 P HA 0.029 nan 4.420 nan 0.000 0.265 255 P C -0.160 176.962 177.300 -0.296 0.000 1.187 255 P CA 0.162 63.158 63.100 -0.174 0.000 0.766 255 P CB 0.558 32.075 31.700 -0.305 0.000 0.820 256 I N 1.631 121.961 120.570 -0.400 0.000 2.852 256 I HA 0.024 4.195 4.170 0.001 0.000 0.264 256 I C 0.013 175.741 176.117 -0.648 0.000 1.179 256 I CA 0.821 61.755 61.300 -0.611 0.000 1.480 256 I CB 0.261 37.740 38.000 -0.869 0.000 1.111 256 I HN 0.120 nan 8.210 nan 0.000 0.441 257 F N 1.953 121.751 119.950 -0.254 0.000 2.627 257 F HA 0.487 5.014 4.527 0.000 0.000 0.329 257 F C -2.381 173.210 175.800 -0.350 0.000 1.378 257 F CA -3.229 54.635 58.000 -0.227 0.000 1.134 257 F CB -0.660 38.295 39.000 -0.073 0.000 1.229 257 F HN -0.099 nan 8.300 nan 0.000 0.537 258 P HA 0.511 nan 4.420 nan 0.000 0.273 258 P C 0.143 177.306 177.300 -0.228 0.000 1.250 258 P CA -0.204 62.476 63.100 -0.701 0.000 0.793 258 P CB 1.110 32.454 31.700 -0.594 0.000 1.011 259 G N 0.131 108.902 108.800 -0.048 0.000 2.238 259 G HA2 0.065 4.025 3.960 0.001 0.000 0.276 259 G HA3 0.065 4.025 3.960 0.001 0.000 0.276 259 G C -0.407 174.594 174.900 0.167 0.000 1.744 259 G CA -0.491 44.648 45.100 0.064 0.000 0.912 259 G HN 0.306 nan 8.290 nan 0.000 0.744 260 D N -0.106 120.361 120.400 0.111 0.000 2.323 260 D HA 0.096 4.736 4.640 0.001 0.000 0.209 260 D C 1.675 178.014 176.300 0.064 0.000 0.973 260 D CA 1.587 55.646 54.000 0.098 0.000 0.874 260 D CB 0.587 41.427 40.800 0.067 0.000 0.930 260 D HN 0.683 nan 8.370 nan 0.000 0.521 261 S N -1.962 113.769 115.700 0.052 0.000 2.632 261 S HA 0.562 5.032 4.470 0.001 0.000 0.289 261 S C 1.278 175.892 174.600 0.024 0.000 1.115 261 S CA -0.357 57.862 58.200 0.032 0.000 0.889 261 S CB 1.872 65.086 63.200 0.023 0.000 1.116 261 S HN -0.037 nan 8.310 nan 0.000 0.486 262 G N 0.576 109.379 108.800 0.005 0.000 2.422 262 G HA2 -0.111 3.849 3.960 0.001 0.000 0.218 262 G HA3 -0.111 3.849 3.960 0.001 0.000 0.218 262 G C 1.129 176.015 174.900 -0.024 0.000 1.146 262 G CA 1.071 46.152 45.100 -0.031 0.000 0.769 262 G HN 0.698 nan 8.290 nan 0.000 0.547 263 V N 1.502 121.434 119.914 0.031 0.000 2.295 263 V HA -0.176 3.944 4.120 0.001 0.000 0.246 263 V C 2.541 178.677 176.094 0.070 0.000 1.049 263 V CA 2.281 64.644 62.300 0.103 0.000 1.024 263 V CB -0.582 31.299 31.823 0.098 0.000 0.648 263 V HN 0.260 nan 8.190 nan 0.000 0.447 264 D N -0.342 120.080 120.400 0.037 0.000 2.117 264 D HA -0.169 4.472 4.640 0.001 0.000 0.197 264 D C 2.346 178.638 176.300 -0.014 0.000 0.987 264 D CA 1.205 55.217 54.000 0.019 0.000 0.829 264 D CB -0.279 40.534 40.800 0.022 0.000 0.961 264 D HN 0.500 nan 8.370 nan 0.000 0.460 265 Q N -0.082 119.706 119.800 -0.020 0.000 2.061 265 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 265 Q C 2.373 178.292 176.000 -0.136 0.000 0.984 265 Q CA 0.838 56.614 55.803 -0.045 0.000 0.846 265 Q CB -0.171 28.553 28.738 -0.023 0.000 0.902 265 Q HN 0.312 nan 8.270 nan 0.000 0.421 266 L N -0.153 120.960 121.223 -0.184 0.000 2.079 266 L HA -0.204 4.136 4.340 0.001 0.000 0.210 266 L C 2.301 179.001 176.870 -0.283 0.000 1.081 266 L CA 0.716 55.362 54.840 -0.324 0.000 0.752 266 L CB -0.442 41.350 42.059 -0.446 0.000 0.896 266 L HN 0.139 nan 8.230 nan 0.000 0.433 267 V N -0.519 119.311 119.914 -0.140 0.000 2.295 267 V HA -0.235 3.886 4.120 0.001 0.000 0.246 267 V C 2.528 178.564 176.094 -0.097 0.000 1.049 267 V CA 1.594 63.846 62.300 -0.080 0.000 1.024 267 V CB -0.442 31.381 31.823 0.001 0.000 0.648 267 V HN 0.422 nan 8.190 nan 0.000 0.447 268 E N 0.018 120.167 120.200 -0.085 0.000 2.085 268 E HA -0.183 4.168 4.350 0.001 0.000 0.194 268 E C 2.129 178.692 176.600 -0.062 0.000 0.994 268 E CA 1.421 57.796 56.400 -0.042 0.000 0.801 268 E CB -0.344 29.386 29.700 0.051 0.000 0.743 268 E HN 0.586 nan 8.360 nan 0.000 0.453 269 I N 0.704 121.093 120.570 -0.301 0.000 2.252 269 I HA -0.233 3.937 4.170 0.001 0.000 0.245 269 I C 2.423 178.392 176.117 -0.248 0.000 1.102 269 I CA 0.836 61.768 61.300 -0.614 0.000 1.385 269 I CB -0.238 37.358 38.000 -0.673 0.000 1.064 269 I HN 0.027 nan 8.210 nan 0.000 0.414 270 I N 0.713 121.194 120.570 -0.148 0.000 2.286 270 I HA -0.287 3.883 4.170 0.001 0.000 0.248 270 I C 2.446 178.538 176.117 -0.042 0.000 1.115 270 I CA 1.396 62.672 61.300 -0.041 0.000 1.392 270 I CB -0.383 37.561 38.000 -0.093 0.000 1.065 270 I HN 0.185 nan 8.210 nan 0.000 0.418 271 K N 0.279 120.634 120.400 -0.074 0.000 2.103 271 K HA -0.150 4.171 4.320 0.001 0.000 0.207 271 K C 2.009 178.554 176.600 -0.093 0.000 1.048 271 K CA 1.360 57.608 56.287 -0.064 0.000 0.930 271 K CB -0.115 32.295 32.500 -0.150 0.000 0.716 271 K HN 0.207 nan 8.250 nan 0.000 0.444 272 V N 0.614 120.421 119.914 -0.177 0.000 2.374 272 V HA -0.129 3.991 4.120 0.001 0.000 0.241 272 V C 1.852 177.719 176.094 -0.378 0.000 1.034 272 V CA 1.171 63.252 62.300 -0.364 0.000 1.037 272 V CB -0.202 31.326 31.823 -0.491 0.000 0.682 272 V HN 0.128 nan 8.190 nan 0.000 0.463 273 L N 0.309 121.396 121.223 -0.228 0.000 2.492 273 L HA 0.449 4.789 4.340 0.001 0.000 0.223 273 L C 1.159 178.077 176.870 0.080 0.000 1.132 273 L CA 1.321 56.092 54.840 -0.115 0.000 0.850 273 L CB -1.031 40.827 42.059 -0.334 0.000 0.966 273 L HN 0.524 nan 8.230 nan 0.000 0.454 274 G N -1.050 107.792 108.800 0.070 0.000 2.781 274 G HA2 -0.225 3.735 3.960 0.001 0.000 0.683 274 G HA3 -0.225 3.735 3.960 0.001 0.000 0.683 274 G C -0.132 174.871 174.900 0.171 0.000 1.390 274 G CA -0.521 44.642 45.100 0.105 0.000 0.850 274 G HN -0.016 nan 8.290 nan 0.000 0.557 275 T N 3.070 117.675 114.554 0.085 0.000 2.928 275 T HA 0.448 4.798 4.350 0.001 0.000 0.305 275 T C -1.871 172.799 174.700 -0.051 0.000 1.035 275 T CA 0.303 62.416 62.100 0.022 0.000 1.145 275 T CB 0.861 69.747 68.868 0.030 0.000 0.963 275 T HN 0.557 nan 8.240 nan 0.000 0.545 276 P HA 0.208 nan 4.420 nan 0.000 0.276 276 P C 0.317 177.482 177.300 -0.225 0.000 1.243 276 P CA -0.530 62.258 63.100 -0.520 0.000 0.768 276 P CB 0.210 31.367 31.700 -0.905 0.000 0.856 277 T N 0.225 114.695 114.554 -0.139 0.000 2.855 277 T HA 0.033 4.383 4.350 0.001 0.000 0.314 277 T C 1.425 176.062 174.700 -0.105 0.000 1.077 277 T CA -0.420 61.633 62.100 -0.077 0.000 1.095 277 T CB 0.609 69.458 68.868 -0.032 0.000 0.987 277 T HN 0.507 nan 8.240 nan 0.000 0.546 278 R N 0.539 120.991 120.500 -0.079 0.000 2.193 278 R HA -0.110 4.231 4.340 0.001 0.000 0.229 278 R C 1.833 178.079 176.300 -0.090 0.000 1.110 278 R CA 1.448 57.494 56.100 -0.091 0.000 0.988 278 R CB -0.352 29.906 30.300 -0.070 0.000 0.871 278 R HN 0.698 nan 8.270 nan 0.000 0.458 279 E N 1.439 121.600 120.200 -0.065 0.000 2.112 279 E HA -0.109 4.241 4.350 0.001 0.000 0.190 279 E C 1.895 178.462 176.600 -0.054 0.000 0.979 279 E CA 1.325 57.696 56.400 -0.049 0.000 0.814 279 E CB 0.016 29.703 29.700 -0.023 0.000 0.762 279 E HN 0.530 nan 8.360 nan 0.000 0.460 280 Q N -0.179 119.581 119.800 -0.066 0.000 2.119 280 Q HA -0.072 4.268 4.340 0.001 0.000 0.201 280 Q C 2.244 178.170 176.000 -0.123 0.000 0.972 280 Q CA 1.421 57.188 55.803 -0.060 0.000 0.847 280 Q CB -0.097 28.593 28.738 -0.080 0.000 0.903 280 Q HN 0.389 nan 8.270 nan 0.000 0.433 281 I N 0.285 120.734 120.570 -0.200 0.000 2.286 281 I HA -0.279 3.891 4.170 0.001 0.000 0.248 281 I C 2.599 178.585 176.117 -0.219 0.000 1.115 281 I CA 0.983 62.102 61.300 -0.302 0.000 1.392 281 I CB -0.281 37.520 38.000 -0.332 0.000 1.065 281 I HN 0.167 nan 8.210 nan 0.000 0.418 282 R N 1.211 121.630 120.500 -0.135 0.000 2.075 282 R HA -0.195 4.145 4.340 0.001 0.000 0.232 282 R C 2.091 178.357 176.300 -0.057 0.000 1.126 282 R CA 1.663 57.710 56.100 -0.089 0.000 0.963 282 R CB -0.029 30.235 30.300 -0.060 0.000 0.858 282 R HN 0.317 nan 8.270 nan 0.000 0.435 283 E N -0.180 119.998 120.200 -0.037 0.000 2.153 283 E HA -0.168 4.182 4.350 0.001 0.000 0.194 283 E C 1.978 178.584 176.600 0.011 0.000 0.988 283 E CA 1.584 57.984 56.400 -0.001 0.000 0.811 283 E CB 0.048 29.762 29.700 0.024 0.000 0.746 283 E HN 0.372 nan 8.360 nan 0.000 0.466 284 M N -0.208 119.385 119.600 -0.010 0.000 2.115 284 M HA -0.026 4.454 4.480 0.001 0.000 0.261 284 M C 0.720 177.034 176.300 0.023 0.000 1.079 284 M CA 0.729 56.044 55.300 0.024 0.000 1.143 284 M CB 0.194 32.815 32.600 0.036 0.000 1.332 284 M HN -0.068 nan 8.290 nan 0.000 0.421 285 N N 0.734 119.404 118.700 -0.051 0.000 2.577 285 N HA 0.348 5.089 4.740 0.001 0.000 0.275 285 N C -2.738 172.742 175.510 -0.050 0.000 1.091 285 N CA -1.579 51.458 53.050 -0.021 0.000 0.843 285 N CB 1.294 39.782 38.487 0.002 0.000 1.295 285 N HN -0.151 nan 8.380 nan 0.000 0.530 291 F N 1.413 121.323 119.950 -0.065 0.000 2.589 291 F HA 0.596 5.123 4.527 0.000 0.000 0.185 291 F C -0.720 174.955 175.800 -0.208 0.000 1.459 291 F CA -0.090 57.827 58.000 -0.139 0.000 1.115 291 F CB 0.698 39.594 39.000 -0.173 0.000 1.969 291 F HN 0.050 nan 8.300 nan 0.000 0.171 292 K N -0.324 119.920 120.400 -0.261 0.000 2.495 292 K HA 0.606 4.926 4.320 0.001 0.000 0.268 292 K C -2.019 174.170 176.600 -0.684 0.000 1.008 292 K CA -0.572 55.498 56.287 -0.361 0.000 0.882 292 K CB 2.707 35.035 32.500 -0.287 0.000 1.443 292 K HN 0.178 nan 8.250 nan 0.000 0.447 293 F N 0.682 120.662 119.950 0.051 0.000 2.588 293 F HA 0.348 4.875 4.527 0.000 0.000 0.314 293 F C -1.973 173.844 175.800 0.028 0.000 1.134 293 F CA -1.495 56.537 58.000 0.053 0.000 0.961 293 F CB 1.121 40.155 39.000 0.056 0.000 1.239 293 F HN 0.377 nan 8.300 nan 0.000 0.448 299 H N 1.192 120.185 119.070 -0.128 0.000 2.587 299 H HA 0.471 5.028 4.556 0.001 0.000 0.325 299 H C -2.272 172.919 175.328 -0.227 0.000 1.012 299 H CA -1.615 54.333 56.048 -0.168 0.000 1.213 299 H CB 1.455 31.086 29.762 -0.218 0.000 1.431 299 H HN 0.285 nan 8.280 nan 0.000 0.492 300 P HA -0.114 nan 4.420 nan 0.000 0.200 300 P C 0.215 177.437 177.300 -0.129 0.000 1.007 300 P CA 1.472 64.542 63.100 -0.050 0.000 0.916 300 P CB 0.600 32.321 31.700 0.035 0.000 0.696 301 W N -5.064 116.258 121.300 0.037 0.000 2.253 301 W HA 0.008 4.669 4.660 0.001 0.000 0.146 301 W C 1.223 177.790 176.519 0.080 0.000 0.700 301 W CA 0.288 57.663 57.345 0.050 0.000 1.013 301 W CB -0.240 29.263 29.460 0.071 0.000 0.583 301 W HN -0.279 nan 8.180 nan 0.000 0.713 302 T N 1.049 115.791 114.554 0.313 0.000 3.252 302 T HA 0.069 4.419 4.350 0.001 0.000 0.250 302 T C 0.838 175.622 174.700 0.140 0.000 1.123 302 T CA 0.702 62.932 62.100 0.217 0.000 1.006 302 T CB -0.182 68.772 68.868 0.144 0.000 0.992 302 T HN 0.041 nan 8.240 nan 0.000 0.547 303 K N -0.042 120.417 120.400 0.099 0.000 2.483 303 K HA 0.272 4.593 4.320 0.001 0.000 0.206 303 K C 1.073 177.667 176.600 -0.010 0.000 1.086 303 K CA 0.018 56.318 56.287 0.021 0.000 1.052 303 K CB 0.995 33.466 32.500 -0.048 0.000 0.904 303 K HN 0.098 nan 8.250 nan 0.000 0.557 304 V N 0.610 120.490 119.914 -0.056 0.000 2.575 304 V HA 0.093 4.213 4.120 0.001 0.000 0.242 304 V C 0.706 176.537 176.094 -0.439 0.000 1.045 304 V CA 0.998 63.108 62.300 -0.316 0.000 1.065 304 V CB -0.084 31.372 31.823 -0.611 0.000 0.717 304 V HN 0.035 nan 8.190 nan 0.000 0.467 305 F N 0.516 120.507 119.950 0.068 0.000 2.411 305 F HA 0.527 5.055 4.527 0.001 0.000 0.324 305 F C 1.016 176.830 175.800 0.023 0.000 1.086 305 F CA -1.299 56.720 58.000 0.032 0.000 1.028 305 F CB 0.337 39.346 39.000 0.016 0.000 1.284 305 F HN 0.008 nan 8.300 nan 0.000 0.501 306 R N 0.871 121.506 120.500 0.224 0.000 2.811 306 R HA 0.126 4.466 4.340 0.001 0.000 0.265 306 R C -2.270 174.095 176.300 0.109 0.000 1.026 306 R CA -0.895 55.280 56.100 0.124 0.000 1.142 306 R CB -0.616 29.744 30.300 0.099 0.000 1.027 306 R HN 0.301 nan 8.270 nan 0.000 0.465 307 P HA -0.234 nan 4.420 nan 0.000 0.214 307 P C 0.451 177.782 177.300 0.050 0.000 1.164 307 P CA 1.759 64.893 63.100 0.056 0.000 0.942 307 P CB 0.005 31.729 31.700 0.041 0.000 0.791 308 R N -1.018 119.506 120.500 0.041 0.000 2.404 308 R HA 0.107 4.448 4.340 0.001 0.000 0.236 308 R C 0.014 176.326 176.300 0.020 0.000 1.044 308 R CA 0.100 56.217 56.100 0.028 0.000 1.133 308 R CB -0.826 29.487 30.300 0.023 0.000 1.142 308 R HN 0.208 nan 8.270 nan 0.000 0.512 309 T N 2.885 117.454 114.554 0.024 0.000 2.888 309 T HA 0.097 4.448 4.350 0.001 0.000 0.301 309 T C -2.211 172.461 174.700 -0.046 0.000 1.001 309 T CA -1.000 61.085 62.100 -0.024 0.000 1.147 309 T CB 0.940 69.789 68.868 -0.032 0.000 0.931 309 T HN -0.018 nan 8.240 nan 0.000 0.541 310 P HA 0.097 nan 4.420 nan 0.000 0.262 310 P C -1.893 175.361 177.300 -0.077 0.000 1.182 310 P CA -1.138 61.947 63.100 -0.025 0.000 0.761 310 P CB 0.230 31.967 31.700 0.061 0.000 0.795 311 P HA -0.198 nan 4.420 nan 0.000 0.215 311 P C 1.033 178.287 177.300 -0.077 0.000 1.153 311 P CA 1.484 64.555 63.100 -0.048 0.000 0.853 311 P CB 0.065 31.755 31.700 -0.016 0.000 0.788 312 E N -0.417 119.768 120.200 -0.024 0.000 2.153 312 E HA -0.122 4.228 4.350 0.001 0.000 0.194 312 E C 2.075 178.568 176.600 -0.177 0.000 0.988 312 E CA 1.377 57.800 56.400 0.038 0.000 0.811 312 E CB -1.107 28.687 29.700 0.157 0.000 0.746 312 E HN 0.183 nan 8.360 nan 0.000 0.466 313 A N 0.643 123.201 122.820 -0.436 0.000 1.898 313 A HA -0.130 4.191 4.320 0.001 0.000 0.216 313 A C 2.222 179.320 177.584 -0.810 0.000 1.181 313 A CA 1.092 52.482 52.037 -1.078 0.000 0.620 313 A CB -0.543 17.854 19.000 -1.006 0.000 0.819 313 A HN 0.198 nan 8.150 nan 0.000 0.442 314 I N -0.338 119.898 120.570 -0.556 0.000 2.315 314 I HA -0.246 3.924 4.170 0.001 0.000 0.248 314 I C 2.948 178.771 176.117 -0.490 0.000 1.117 314 I CA 0.931 61.955 61.300 -0.461 0.000 1.404 314 I CB -0.321 37.579 38.000 -0.166 0.000 1.071 314 I HN 0.366 nan 8.210 nan 0.000 0.419 315 A N 0.840 123.460 122.820 -0.333 0.000 1.902 315 A HA -0.217 4.104 4.320 0.001 0.000 0.217 315 A C 2.241 179.598 177.584 -0.377 0.000 1.181 315 A CA 1.459 53.350 52.037 -0.244 0.000 0.623 315 A CB -0.784 18.206 19.000 -0.017 0.000 0.818 315 A HN 0.367 nan 8.150 nan 0.000 0.443 316 L N -0.029 120.841 121.223 -0.590 0.000 2.017 316 L HA -0.175 4.165 4.340 0.001 0.000 0.208 316 L C 2.486 179.006 176.870 -0.583 0.000 1.073 316 L CA 2.131 56.463 54.840 -0.846 0.000 0.745 316 L CB -1.163 40.274 42.059 -1.036 0.000 0.894 316 L HN 0.467 nan 8.230 nan 0.000 0.432 317 C N -0.283 118.635 119.300 -0.638 0.000 2.398 317 C HA -0.191 4.269 4.460 0.001 0.000 0.276 317 C C 3.204 177.767 174.990 -0.712 0.000 1.222 317 C CA 1.386 60.029 59.018 -0.624 0.000 1.746 317 C CB -1.363 25.946 27.740 -0.719 0.000 2.039 317 C HN 0.827 nan 8.230 nan 0.000 0.470 318 S N 0.465 115.587 115.700 -0.964 0.000 2.442 318 S HA -0.106 4.364 4.470 0.001 0.000 0.236 318 S C 1.701 176.156 174.600 -0.243 0.000 1.007 318 S CA 1.046 58.806 58.200 -0.733 0.000 0.965 318 S CB -0.352 62.380 63.200 -0.779 0.000 0.773 318 S HN 0.573 nan 8.310 nan 0.000 0.504 319 R N 0.459 120.815 120.500 -0.240 0.000 2.300 319 R HA 0.412 4.753 4.340 0.001 0.000 0.199 319 R C 1.738 177.996 176.300 -0.069 0.000 0.920 319 R CA 0.190 56.226 56.100 -0.106 0.000 1.046 319 R CB -0.561 29.681 30.300 -0.096 0.000 0.984 319 R HN 0.472 nan 8.270 nan 0.000 0.493 320 L N -0.101 121.054 121.223 -0.113 0.000 2.286 320 L HA 0.173 4.513 4.340 0.001 0.000 0.203 320 L C 0.863 177.738 176.870 0.008 0.000 1.068 320 L CA 0.412 55.232 54.840 -0.034 0.000 0.811 320 L CB -0.012 42.021 42.059 -0.043 0.000 0.989 320 L HN -0.053 nan 8.230 nan 0.000 0.467 321 L N 1.772 122.936 121.223 -0.098 0.000 2.466 321 L HA 0.206 4.546 4.340 0.001 0.000 0.248 321 L C -0.291 176.676 176.870 0.163 0.000 1.240 321 L CA -0.001 54.713 54.840 -0.210 0.000 1.180 321 L CB -0.237 41.648 42.059 -0.290 0.000 1.413 321 L HN 0.147 nan 8.230 nan 0.000 0.406 322 E N 0.133 120.535 120.200 0.336 0.000 2.212 322 E HA 0.174 4.524 4.350 0.001 0.000 0.268 322 E C 0.051 176.862 176.600 0.351 0.000 0.902 322 E CA -0.647 55.920 56.400 0.278 0.000 0.779 322 E CB 1.946 31.773 29.700 0.212 0.000 1.172 322 E HN 0.252 nan 8.360 nan 0.000 0.409 323 Y N 1.182 121.652 120.300 0.282 0.000 2.089 323 Y HA -0.152 4.399 4.550 0.001 0.000 0.282 323 Y C 1.423 177.387 175.900 0.107 0.000 1.139 323 Y CA 0.937 59.127 58.100 0.149 0.000 1.123 323 Y CB 0.110 38.629 38.460 0.097 0.000 0.980 323 Y HN 0.277 nan 8.280 nan 0.000 0.493 324 T N 3.175 117.901 114.554 0.287 0.000 2.761 324 T HA -0.006 4.344 4.350 0.001 0.000 0.287 324 T C -1.813 172.987 174.700 0.166 0.000 0.931 324 T CA -0.936 61.271 62.100 0.177 0.000 1.164 324 T CB 0.746 69.698 68.868 0.141 0.000 0.876 324 T HN 0.111 nan 8.240 nan 0.000 0.534 325 P HA -0.169 nan 4.420 nan 0.000 0.215 325 P C 1.917 179.293 177.300 0.126 0.000 1.157 325 P CA 1.246 64.430 63.100 0.141 0.000 0.874 325 P CB -0.141 31.628 31.700 0.115 0.000 0.790 326 T N -3.527 111.086 114.554 0.099 0.000 3.051 326 T HA 0.023 4.373 4.350 0.001 0.000 0.269 326 T C 1.707 176.457 174.700 0.083 0.000 1.127 326 T CA 1.009 63.157 62.100 0.080 0.000 1.107 326 T CB -0.908 67.996 68.868 0.060 0.000 0.898 326 T HN 0.026 nan 8.240 nan 0.000 0.517 327 A N 1.191 124.071 122.820 0.101 0.000 2.132 327 A HA 0.279 4.600 4.320 0.001 0.000 0.213 327 A C 1.400 179.043 177.584 0.098 0.000 1.154 327 A CA -0.341 51.754 52.037 0.096 0.000 0.753 327 A CB -0.243 18.824 19.000 0.111 0.000 0.826 327 A HN 0.519 nan 8.150 nan 0.000 0.469 328 R N -0.118 120.454 120.500 0.120 0.000 2.643 328 R HA 0.390 4.730 4.340 0.001 0.000 0.270 328 R C -0.470 175.875 176.300 0.076 0.000 1.061 328 R CA -0.357 55.812 56.100 0.116 0.000 1.107 328 R CB 0.352 30.756 30.300 0.174 0.000 0.999 328 R HN 0.326 nan 8.270 nan 0.000 0.460 329 L N 1.511 122.756 121.223 0.035 0.000 2.483 329 L HA 0.047 4.387 4.340 0.001 0.000 0.275 329 L C 1.211 178.090 176.870 0.014 0.000 1.220 329 L CA 0.053 54.893 54.840 -0.000 0.000 0.833 329 L CB 0.228 42.245 42.059 -0.070 0.000 1.102 329 L HN 0.767 nan 8.230 nan 0.000 0.490 330 T N -1.321 113.240 114.554 0.012 0.000 2.847 330 T HA 0.259 4.609 4.350 0.001 0.000 0.279 330 T C -1.927 172.765 174.700 -0.013 0.000 0.984 330 T CA -1.746 60.383 62.100 0.048 0.000 0.988 330 T CB 1.428 70.327 68.868 0.051 0.000 1.040 330 T HN 0.327 nan 8.240 nan 0.000 0.528 331 P HA -0.047 nan 4.420 nan 0.000 0.215 331 P C 1.655 178.919 177.300 -0.061 0.000 1.153 331 P CA 0.374 63.481 63.100 0.012 0.000 0.853 331 P CB -0.041 31.708 31.700 0.082 0.000 0.788 332 L N 0.017 121.231 121.223 -0.015 0.000 2.083 332 L HA -0.159 4.182 4.340 0.001 0.000 0.209 332 L C 2.033 178.872 176.870 -0.052 0.000 1.083 332 L CA 1.891 56.713 54.840 -0.031 0.000 0.752 332 L CB -1.199 40.843 42.059 -0.028 0.000 0.899 332 L HN -0.028 nan 8.230 nan 0.000 0.433 333 E N -0.924 119.247 120.200 -0.048 0.000 2.150 333 E HA -0.186 4.164 4.350 0.001 0.000 0.193 333 E C 2.168 178.752 176.600 -0.025 0.000 0.985 333 E CA 0.961 57.345 56.400 -0.027 0.000 0.814 333 E CB -0.251 29.439 29.700 -0.017 0.000 0.752 333 E HN 0.607 nan 8.360 nan 0.000 0.466 334 A N 0.895 123.612 122.820 -0.172 0.000 1.898 334 A HA -0.181 4.139 4.320 0.001 0.000 0.216 334 A C 2.406 180.038 177.584 0.080 0.000 1.181 334 A CA 1.079 52.945 52.037 -0.284 0.000 0.620 334 A CB -0.868 17.392 19.000 -1.234 0.000 0.819 334 A HN 0.363 nan 8.150 nan 0.000 0.442 335 C N -0.831 118.447 119.300 -0.037 0.000 2.411 335 C HA 0.004 4.465 4.460 0.001 0.000 0.279 335 C C 3.057 178.261 174.990 0.357 0.000 1.288 335 C CA 0.904 59.934 59.018 0.021 0.000 1.764 335 C CB -1.340 26.307 27.740 -0.155 0.000 1.974 335 C HN 0.677 nan 8.230 nan 0.000 0.498 336 A N -1.260 121.699 122.820 0.233 0.000 2.238 336 A HA 0.056 4.376 4.320 0.001 0.000 0.208 336 A C 0.671 178.401 177.584 0.244 0.000 1.177 336 A CA 0.204 52.367 52.037 0.211 0.000 0.804 336 A CB -0.720 18.325 19.000 0.075 0.000 0.823 336 A HN 0.782 nan 8.150 nan 0.000 0.482 337 H N 0.333 119.550 119.070 0.244 0.000 2.852 337 H HA 0.173 4.730 4.556 0.001 0.000 0.362 337 H C 1.755 177.168 175.328 0.142 0.000 1.122 337 H CA 0.787 56.923 56.048 0.146 0.000 1.419 337 H CB 0.903 30.718 29.762 0.088 0.000 1.401 337 H HN 0.256 nan 8.280 nan 0.000 0.609 338 S N 3.868 119.356 115.700 -0.354 0.000 2.419 338 S HA -0.220 4.250 4.470 0.001 0.000 0.233 338 S C 2.059 176.679 174.600 0.034 0.000 1.016 338 S CA 0.901 59.018 58.200 -0.139 0.000 0.974 338 S CB -0.484 62.575 63.200 -0.235 0.000 0.786 338 S HN 0.669 nan 8.310 nan 0.000 0.492 339 F N 2.311 122.272 119.950 0.018 0.000 2.236 339 F HA 0.053 4.580 4.527 0.001 0.000 0.302 339 F C 1.162 176.791 175.800 -0.285 0.000 1.073 339 F CA 0.476 58.353 58.000 -0.204 0.000 1.336 339 F CB -0.624 38.106 39.000 -0.450 0.000 1.040 339 F HN 0.241 nan 8.300 nan 0.000 0.507 340 F N -0.370 119.610 119.950 0.051 0.000 2.693 340 F HA 0.075 4.602 4.527 0.001 0.000 0.303 340 F C 1.726 177.490 175.800 -0.060 0.000 1.097 340 F CA -0.320 57.635 58.000 -0.074 0.000 1.330 340 F CB -0.384 38.724 39.000 0.181 0.000 1.067 340 F HN -0.162 nan 8.300 nan 0.000 0.565 341 D N 1.044 121.490 120.400 0.075 0.000 2.133 341 D HA -0.251 4.390 4.640 0.001 0.000 0.195 341 D C 2.105 178.410 176.300 0.010 0.000 0.997 341 D CA 1.339 55.366 54.000 0.044 0.000 0.840 341 D CB -0.240 40.562 40.800 0.004 0.000 0.947 341 D HN 0.422 nan 8.370 nan 0.000 0.452 342 E N 0.314 120.486 120.200 -0.047 0.000 2.160 342 E HA -0.168 4.183 4.350 0.001 0.000 0.195 342 E C 2.033 178.607 176.600 -0.043 0.000 0.991 342 E CA 0.628 56.989 56.400 -0.065 0.000 0.810 342 E CB -0.128 29.500 29.700 -0.120 0.000 0.742 342 E HN 0.282 nan 8.360 nan 0.000 0.466 343 L N -0.094 121.107 121.223 -0.037 0.000 2.275 343 L HA -0.054 4.286 4.340 0.001 0.000 0.215 343 L C 2.363 179.328 176.870 0.158 0.000 1.119 343 L CA 0.735 55.551 54.840 -0.041 0.000 0.790 343 L CB -0.182 41.745 42.059 -0.220 0.000 0.919 343 L HN 0.061 nan 8.230 nan 0.000 0.443 344 R N -0.675 119.922 120.500 0.161 0.000 2.317 344 R HA 0.023 4.364 4.340 0.001 0.000 0.208 344 R C 0.262 176.641 176.300 0.132 0.000 0.914 344 R CA -0.209 55.998 56.100 0.179 0.000 1.060 344 R CB 0.038 30.379 30.300 0.068 0.000 1.015 344 R HN 0.134 nan 8.270 nan 0.000 0.498 345 D N 1.162 121.598 120.400 0.060 0.000 2.383 345 D HA 0.020 4.661 4.640 0.001 0.000 0.252 345 D C -1.672 174.557 176.300 -0.119 0.000 1.166 345 D CA -2.137 51.849 54.000 -0.024 0.000 0.879 345 D CB 1.578 42.353 40.800 -0.043 0.000 1.164 345 D HN -0.145 nan 8.370 nan 0.000 0.462 346 P HA -0.108 nan 4.420 nan 0.000 0.216 346 P C 0.478 177.594 177.300 -0.306 0.000 1.150 346 P CA 1.003 63.726 63.100 -0.628 0.000 0.843 346 P CB 0.266 31.668 31.700 -0.498 0.000 0.787 347 N N -1.158 117.437 118.700 -0.175 0.000 2.322 347 N HA 0.025 4.765 4.740 0.001 0.000 0.194 347 N C 0.209 175.668 175.510 -0.084 0.000 1.126 347 N CA -0.012 52.971 53.050 -0.113 0.000 0.845 347 N CB -0.000 38.434 38.487 -0.088 0.000 0.976 347 N HN 0.054 nan 8.380 nan 0.000 0.475 348 V N 1.593 121.460 119.914 -0.078 0.000 2.694 348 V HA 0.002 4.123 4.120 0.001 0.000 0.306 348 V C 0.014 176.071 176.094 -0.061 0.000 1.054 348 V CA 0.538 62.797 62.300 -0.067 0.000 1.161 348 V CB 0.484 32.275 31.823 -0.054 0.000 0.916 348 V HN 0.046 nan 8.190 nan 0.000 0.490 349 K N 5.042 125.398 120.400 -0.073 0.000 2.512 349 K HA 0.520 4.840 4.320 0.001 0.000 0.263 349 K C -1.017 175.530 176.600 -0.089 0.000 0.966 349 K CA -0.724 55.525 56.287 -0.064 0.000 0.851 349 K CB 2.104 34.575 32.500 -0.049 0.000 1.395 349 K HN 0.612 nan 8.250 nan 0.000 0.440 350 L N 2.000 123.181 121.223 -0.070 0.000 2.453 350 L HA 0.188 4.528 4.340 0.001 0.000 0.261 350 L C -1.317 175.512 176.870 -0.067 0.000 1.179 350 L CA -1.650 53.136 54.840 -0.089 0.000 0.813 350 L CB 0.228 42.284 42.059 -0.005 0.000 1.110 350 L HN 0.352 nan 8.230 nan 0.000 0.466 351 P HA -0.152 nan 4.420 nan 0.000 0.218 351 P C 0.634 177.955 177.300 0.034 0.000 1.148 351 P CA 1.126 64.215 63.100 -0.018 0.000 0.822 351 P CB -0.030 31.690 31.700 0.033 0.000 0.784 352 N N -1.274 117.466 118.700 0.067 0.000 2.515 352 N HA 0.050 4.790 4.740 0.001 0.000 0.191 352 N C 1.246 176.774 175.510 0.030 0.000 1.182 352 N CA 0.913 53.998 53.050 0.058 0.000 0.879 352 N CB -1.090 37.443 38.487 0.077 0.000 0.984 352 N HN 0.189 nan 8.380 nan 0.000 0.453 353 G N -0.435 108.373 108.800 0.013 0.000 2.225 353 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 353 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 353 G C 0.187 175.088 174.900 0.001 0.000 0.988 353 G CA 0.159 45.260 45.100 0.002 0.000 0.625 353 G HN 0.504 nan 8.290 nan 0.000 0.527 354 R N 0.824 121.331 120.500 0.010 0.000 2.637 354 R HA 0.453 4.794 4.340 0.001 0.000 0.269 354 R C -0.237 176.062 176.300 -0.001 0.000 1.089 354 R CA -0.363 55.742 56.100 0.009 0.000 1.177 354 R CB 0.258 30.571 30.300 0.022 0.000 1.091 354 R HN 0.253 nan 8.270 nan 0.000 0.540 355 D N 0.482 120.881 120.400 -0.001 0.000 2.360 355 D HA 0.042 4.682 4.640 0.001 0.000 0.242 355 D C 0.159 176.451 176.300 -0.013 0.000 1.184 355 D CA 0.326 54.322 54.000 -0.007 0.000 0.930 355 D CB 0.736 41.537 40.800 0.002 0.000 1.161 355 D HN 0.452 nan 8.370 nan 0.000 0.447 356 T N -1.472 113.066 114.554 -0.026 0.000 2.816 356 T HA 0.513 4.863 4.350 0.001 0.000 0.282 356 T C -2.225 172.442 174.700 -0.056 0.000 0.993 356 T CA -1.406 60.665 62.100 -0.048 0.000 0.994 356 T CB 0.759 69.575 68.868 -0.086 0.000 1.025 356 T HN 0.043 nan 8.240 nan 0.000 0.529 357 P HA 0.392 nan 4.420 nan 0.000 0.274 357 P C -0.835 176.376 177.300 -0.149 0.000 1.260 357 P CA -0.614 62.437 63.100 -0.082 0.000 0.793 357 P CB 0.044 31.707 31.700 -0.062 0.000 1.048 358 A N 1.238 123.966 122.820 -0.152 0.000 2.438 358 A HA 0.182 4.503 4.320 0.001 0.000 0.280 358 A C 0.660 178.041 177.584 -0.339 0.000 1.160 358 A CA 0.096 52.011 52.037 -0.204 0.000 0.821 358 A CB -1.116 17.795 19.000 -0.148 0.000 1.101 358 A HN 0.540 nan 8.150 nan 0.000 0.515 359 L N 1.722 122.566 121.223 -0.633 0.000 2.693 359 L HA 0.224 4.565 4.340 0.001 0.000 0.235 359 L C 0.282 176.683 176.870 -0.781 0.000 1.127 359 L CA 0.414 54.793 54.840 -0.769 0.000 0.914 359 L CB 0.036 41.425 42.059 -1.116 0.000 1.193 359 L HN 0.825 nan 8.230 nan 0.000 0.502 360 F N -0.981 118.955 119.950 -0.024 0.000 2.746 360 F HA 0.166 4.694 4.527 0.001 0.000 0.320 360 F C 0.987 176.830 175.800 0.072 0.000 1.097 360 F CA -0.798 57.269 58.000 0.112 0.000 1.195 360 F CB 0.043 39.112 39.000 0.115 0.000 1.056 360 F HN 0.088 nan 8.300 nan 0.000 0.562 361 N N 1.461 120.152 118.700 -0.014 0.000 3.243 361 N HA -0.014 4.726 4.740 0.001 0.000 0.310 361 N C -0.660 174.818 175.510 -0.052 0.000 1.313 361 N CA -0.101 52.946 53.050 -0.004 0.000 1.204 361 N CB -1.120 37.326 38.487 -0.069 0.000 1.483 361 N HN 0.064 nan 8.380 nan 0.000 0.553 362 F N 0.800 120.788 119.950 0.063 0.000 2.518 362 F HA 0.144 4.671 4.527 0.001 0.000 0.359 362 F C 1.803 177.633 175.800 0.050 0.000 1.118 362 F CA -0.225 57.812 58.000 0.062 0.000 1.287 362 F CB 0.613 39.664 39.000 0.085 0.000 1.132 362 F HN 0.120 nan 8.300 nan 0.000 0.587 363 T N -1.747 112.953 114.554 0.244 0.000 2.912 363 T HA 0.228 4.579 4.350 0.001 0.000 0.280 363 T C 1.041 175.841 174.700 0.166 0.000 0.989 363 T CA -0.645 61.556 62.100 0.167 0.000 0.995 363 T CB 1.349 70.306 68.868 0.148 0.000 1.077 363 T HN 0.558 nan 8.240 nan 0.000 0.531 364 T N 0.547 115.169 114.554 0.113 0.000 2.759 364 T HA -0.151 4.199 4.350 0.001 0.000 0.269 364 T C 1.962 176.701 174.700 0.065 0.000 1.042 364 T CA 1.765 63.911 62.100 0.077 0.000 1.140 364 T CB -0.438 68.463 68.868 0.056 0.000 0.864 364 T HN 0.726 nan 8.240 nan 0.000 0.455 365 Q N 1.486 121.333 119.800 0.078 0.000 2.030 365 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 365 Q C 2.086 178.092 176.000 0.011 0.000 0.986 365 Q CA 1.843 57.652 55.803 0.010 0.000 0.843 365 Q CB -0.314 28.460 28.738 0.061 0.000 0.904 365 Q HN 0.607 nan 8.270 nan 0.000 0.420 366 E N -0.558 119.743 120.200 0.168 0.000 2.153 366 E HA -0.147 4.203 4.350 0.001 0.000 0.194 366 E C 1.795 178.488 176.600 0.154 0.000 0.988 366 E CA 1.237 57.781 56.400 0.240 0.000 0.811 366 E CB -0.071 29.890 29.700 0.436 0.000 0.746 366 E HN 0.394 nan 8.360 nan 0.000 0.466 367 L N 0.752 122.037 121.223 0.105 0.000 2.529 367 L HA -0.013 4.327 4.340 0.001 0.000 0.223 367 L C 2.431 179.294 176.870 -0.010 0.000 1.113 367 L CA 0.307 55.154 54.840 0.011 0.000 0.861 367 L CB -0.217 41.834 42.059 -0.015 0.000 1.012 367 L HN 0.096 nan 8.230 nan 0.000 0.461 368 S N 0.009 115.703 115.700 -0.010 0.000 2.413 368 S HA -0.302 4.168 4.470 0.001 0.000 0.237 368 S C 2.166 176.749 174.600 -0.028 0.000 1.044 368 S CA 1.758 59.941 58.200 -0.028 0.000 1.024 368 S CB -0.798 62.367 63.200 -0.058 0.000 0.829 368 S HN 0.590 nan 8.310 nan 0.000 0.475 369 S N 1.171 116.856 115.700 -0.025 0.000 2.447 369 S HA 0.029 4.499 4.470 0.001 0.000 0.233 369 S C 0.782 175.373 174.600 -0.015 0.000 1.006 369 S CA 0.796 58.987 58.200 -0.015 0.000 0.957 369 S CB -0.456 62.745 63.200 0.000 0.000 0.773 369 S HN 0.604 nan 8.310 nan 0.000 0.507 370 N N 0.397 119.083 118.700 -0.024 0.000 3.304 370 N HA 0.264 5.004 4.740 0.001 0.000 0.187 370 N C -2.881 172.604 175.510 -0.042 0.000 1.482 370 N CA -1.015 52.018 53.050 -0.028 0.000 0.785 370 N CB 0.896 39.367 38.487 -0.027 0.000 1.619 370 N HN -0.089 nan 8.380 nan 0.000 0.624 371 P HA -0.099 nan 4.420 nan 0.000 0.217 371 P C -1.436 175.834 177.300 -0.049 0.000 1.158 371 P CA 1.450 64.527 63.100 -0.038 0.000 0.887 371 P CB -0.326 31.361 31.700 -0.022 0.000 0.792 372 P HA -0.137 nan 4.420 nan 0.000 0.220 372 P C 1.334 178.601 177.300 -0.055 0.000 1.144 372 P CA 1.083 64.159 63.100 -0.040 0.000 0.800 372 P CB -0.548 31.134 31.700 -0.029 0.000 0.772 373 L N -1.389 119.791 121.223 -0.070 0.000 2.265 373 L HA -0.145 4.195 4.340 0.001 0.000 0.215 373 L C 2.259 179.054 176.870 -0.125 0.000 1.117 373 L CA 0.981 55.767 54.840 -0.089 0.000 0.782 373 L CB -0.892 41.105 42.059 -0.103 0.000 0.914 373 L HN -0.004 nan 8.230 nan 0.000 0.441 374 A N 0.109 122.845 122.820 -0.139 0.000 2.076 374 A HA -0.215 4.105 4.320 0.001 0.000 0.220 374 A C 2.352 179.879 177.584 -0.095 0.000 1.160 374 A CA 1.986 53.932 52.037 -0.151 0.000 0.653 374 A CB -0.790 18.147 19.000 -0.106 0.000 0.801 374 A HN 0.545 nan 8.150 nan 0.000 0.455 375 T N -2.676 111.835 114.554 -0.072 0.000 3.007 375 T HA 0.067 4.417 4.350 0.001 0.000 0.270 375 T C 1.582 176.249 174.700 -0.055 0.000 1.107 375 T CA 1.400 63.467 62.100 -0.056 0.000 1.118 375 T CB -0.333 68.509 68.868 -0.043 0.000 0.889 375 T HN 0.420 nan 8.240 nan 0.000 0.506 376 I N -0.365 120.172 120.570 -0.055 0.000 3.194 376 I HA 0.209 4.380 4.170 0.001 0.000 0.271 376 I C 2.299 178.408 176.117 -0.014 0.000 1.150 376 I CA 0.115 61.396 61.300 -0.031 0.000 1.440 376 I CB -0.026 37.966 38.000 -0.013 0.000 1.276 376 I HN 0.114 nan 8.210 nan 0.000 0.457 377 L N 1.231 122.431 121.223 -0.038 0.000 2.079 377 L HA -0.097 4.244 4.340 0.001 0.000 0.210 377 L C 0.893 177.834 176.870 0.118 0.000 1.081 377 L CA 1.293 56.145 54.840 0.019 0.000 0.752 377 L CB -0.220 41.629 42.059 -0.351 0.000 0.896 377 L HN 0.161 nan 8.230 nan 0.000 0.433 378 I N 0.805 121.366 120.570 -0.014 0.000 2.291 378 I HA 0.211 4.381 4.170 0.001 0.000 0.290 378 I C -2.186 173.786 176.117 -0.243 0.000 1.050 378 I CA -2.033 59.222 61.300 -0.073 0.000 1.245 378 I CB 0.868 38.864 38.000 -0.008 0.000 1.405 378 I HN -0.208 nan 8.210 nan 0.000 0.478 379 P HA 0.124 nan 4.420 nan 0.000 0.269 379 P C -2.026 175.049 177.300 -0.375 0.000 1.215 379 P CA -1.069 61.758 63.100 -0.455 0.000 0.780 379 P CB 0.187 31.466 31.700 -0.703 0.000 0.898 380 P HA -0.257 nan 4.420 nan 0.000 0.215 380 P C 1.459 178.690 177.300 -0.115 0.000 1.163 380 P CA 1.702 64.736 63.100 -0.109 0.000 0.894 380 P CB -0.614 31.063 31.700 -0.037 0.000 0.791 381 H N -0.948 118.053 119.070 -0.115 0.000 2.489 381 H HA 0.055 4.611 4.556 0.001 0.000 0.295 381 H C 1.462 176.742 175.328 -0.080 0.000 1.082 381 H CA 1.474 57.471 56.048 -0.086 0.000 1.295 381 H CB -0.837 28.877 29.762 -0.079 0.000 1.380 381 H HN 0.056 nan 8.280 nan 0.000 0.548 382 A N 1.423 123.860 122.820 -0.639 0.000 2.167 382 A HA 0.029 4.350 4.320 0.001 0.000 0.214 382 A C 2.170 179.662 177.584 -0.153 0.000 1.151 382 A CA 0.164 51.966 52.037 -0.392 0.000 0.735 382 A CB -0.251 18.436 19.000 -0.520 0.000 0.802 382 A HN 0.419 nan 8.150 nan 0.000 0.467 383 R N -0.616 119.804 120.500 -0.134 0.000 2.393 383 R HA 0.361 4.702 4.340 0.001 0.000 0.244 383 R C 0.013 176.294 176.300 -0.031 0.000 0.920 383 R CA -0.269 55.793 56.100 -0.063 0.000 1.076 383 R CB 0.062 30.324 30.300 -0.063 0.000 1.119 383 R HN 0.433 nan 8.270 nan 0.000 0.524 384 I N 0.000 120.557 120.570 -0.021 0.000 2.984 384 I HA 0.000 4.170 4.170 0.001 0.000 0.288 384 I CA 0.000 61.301 61.300 0.001 0.000 1.566 384 I CB 0.000 38.013 38.000 0.021 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494