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 3ek8_1_A DATA FIRST_RESID 40 DATA SEQUENCE SRRKWNKTGH AVRAIGRLSS LENVYIMADK QKNGIKANFK IRHNIEDRGV DATA SEQUENCE QLAYHYQQNT PIGDGPVLLP DNHYLSVQSK LSKDPNEKRD HMVLLEFVTA DATA SEQUENCE AGITLXXXXX XXXXXXXXXV SKGEELFTGV VPILVELDGD VNGHKFSVSG DATA SEQUENCE EGEGDATYGK LTLKFICTTG KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DATA SEQUENCE DFFKSAMPEG YIQERTIFFK DDGNYKTRAE VKFEGDTLVN RIELKGIDFK DATA SEQUENCE EDGNILGHKL EYNTRDQLTE EQIAEFKEAF SLFDKDGDGT ITTKELGTVM DATA SEQUENCE RSLGQNPTEA ELQDMINEVD ADGNGTIDFP EFLTMMARKM KDTDSEEEIR DATA SEQUENCE EAFRVFDKDG NGYISAAELR HVMTNLGEKL TDEEVDEMIR EADIDGDGQV DATA SEQUENCE NYEEFVQMMT 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.639 174.600 0.065 0.000 1.055 40 S CA 0.000 58.225 58.200 0.042 0.000 1.107 40 S CB 0.000 63.224 63.200 0.041 0.000 0.593 41 R N 0.699 121.252 120.500 0.088 0.000 2.206 41 R HA 0.111 4.448 4.340 -0.004 0.000 0.198 41 R C 1.410 177.810 176.300 0.166 0.000 0.986 41 R CA 0.955 57.145 56.100 0.151 0.000 1.029 41 R CB -0.267 30.111 30.300 0.130 0.000 0.966 41 R HN 0.527 nan 8.270 nan 0.000 0.487 42 R N 1.157 121.723 120.500 0.109 0.000 2.395 42 R HA -0.008 4.330 4.340 -0.004 0.000 0.202 42 R C 1.013 177.373 176.300 0.099 0.000 1.088 42 R CA 0.756 56.919 56.100 0.104 0.000 1.090 42 R CB -0.274 30.073 30.300 0.078 0.000 0.876 42 R HN 0.148 nan 8.270 nan 0.000 0.477 43 K N -0.657 119.790 120.400 0.079 0.000 2.262 43 K HA -0.021 4.296 4.320 -0.004 0.000 0.200 43 K C 1.262 177.855 176.600 -0.010 0.000 1.049 43 K CA 0.756 57.048 56.287 0.007 0.000 0.979 43 K CB -0.104 32.357 32.500 -0.065 0.000 0.773 43 K HN 0.291 nan 8.250 nan 0.000 0.474 44 W N 2.682 123.996 121.300 0.023 0.000 2.408 44 W HA -0.100 4.557 4.660 -0.004 0.000 0.311 44 W C 1.907 178.412 176.519 -0.023 0.000 1.190 44 W CA 1.093 58.439 57.345 0.002 0.000 1.321 44 W CB -0.369 29.069 29.460 -0.037 0.000 1.143 44 W HN 0.172 nan 8.180 nan 0.000 0.501 45 N N 0.188 119.022 118.700 0.222 0.000 2.069 45 N HA -0.242 4.496 4.740 -0.004 0.000 0.191 45 N C 1.651 177.211 175.510 0.083 0.000 1.031 45 N CA 1.869 54.937 53.050 0.030 0.000 0.852 45 N CB -0.369 38.152 38.487 0.057 0.000 1.018 45 N HN 0.048 nan 8.380 nan 0.000 0.423 46 K N 0.348 120.855 120.400 0.179 0.000 1.978 46 K HA -0.173 4.144 4.320 -0.004 0.000 0.214 46 K C 2.063 178.806 176.600 0.238 0.000 1.049 46 K CA 2.091 58.517 56.287 0.230 0.000 0.939 46 K CB -0.372 32.219 32.500 0.151 0.000 0.721 46 K HN 0.340 nan 8.250 nan 0.000 0.441 47 T N -2.368 112.289 114.554 0.171 0.000 2.995 47 T HA 0.023 4.370 4.350 -0.004 0.000 0.269 47 T C 1.944 176.830 174.700 0.311 0.000 1.091 47 T CA 0.909 63.121 62.100 0.188 0.000 1.128 47 T CB -0.447 68.487 68.868 0.110 0.000 0.891 47 T HN 0.379 nan 8.240 nan 0.000 0.492 48 G N 1.097 110.078 108.800 0.302 0.000 2.453 48 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.215 48 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.215 48 G C 1.549 176.608 174.900 0.265 0.000 1.201 48 G CA 0.706 45.976 45.100 0.282 0.000 0.784 48 G HN 0.552 nan 8.290 nan 0.000 0.545 49 H N 0.846 120.106 119.070 0.318 0.000 2.421 49 H HA 0.047 4.600 4.556 -0.004 0.000 0.298 49 H C 2.843 178.398 175.328 0.378 0.000 1.087 49 H CA 1.009 57.266 56.048 0.347 0.000 1.330 49 H CB -0.455 29.572 29.762 0.442 0.000 1.388 49 H HN 0.387 nan 8.280 nan 0.000 0.526 50 A N 0.331 123.447 122.820 0.494 0.000 2.015 50 A HA -0.050 4.267 4.320 -0.004 0.000 0.219 50 A C 2.726 180.559 177.584 0.414 0.000 1.163 50 A CA 1.220 53.551 52.037 0.489 0.000 0.646 50 A CB -0.441 18.694 19.000 0.225 0.000 0.806 50 A HN 0.230 nan 8.150 nan 0.000 0.448 51 V N -0.716 119.404 119.914 0.344 0.000 2.535 51 V HA -0.109 4.009 4.120 -0.004 0.000 0.246 51 V C 2.499 178.764 176.094 0.287 0.000 1.045 51 V CA 1.785 64.265 62.300 0.300 0.000 1.058 51 V CB -0.656 31.386 31.823 0.366 0.000 0.689 51 V HN 0.585 nan 8.190 nan 0.000 0.461 52 R N 0.438 121.117 120.500 0.298 0.000 2.091 52 R HA -0.180 4.158 4.340 -0.004 0.000 0.238 52 R C 2.290 178.680 176.300 0.149 0.000 1.136 52 R CA 1.752 57.988 56.100 0.226 0.000 0.959 52 R CB -0.474 29.985 30.300 0.264 0.000 0.856 52 R HN 0.513 nan 8.270 nan 0.000 0.437 53 A N 0.464 123.395 122.820 0.185 0.000 1.877 53 A HA -0.136 4.181 4.320 -0.004 0.000 0.216 53 A C 2.123 179.750 177.584 0.073 0.000 1.186 53 A CA 1.423 53.498 52.037 0.064 0.000 0.620 53 A CB -0.465 18.626 19.000 0.151 0.000 0.822 53 A HN 0.331 nan 8.150 nan 0.000 0.443 54 I N -0.226 120.461 120.570 0.194 0.000 2.394 54 I HA -0.153 4.015 4.170 -0.004 0.000 0.251 54 I C 2.659 178.837 176.117 0.103 0.000 1.136 54 I CA 0.815 62.212 61.300 0.161 0.000 1.425 54 I CB -0.565 37.563 38.000 0.215 0.000 1.079 54 I HN 0.392 nan 8.210 nan 0.000 0.425 55 G N 0.853 109.721 108.800 0.114 0.000 2.529 55 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.219 55 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.219 55 G C 1.853 176.778 174.900 0.041 0.000 1.177 55 G CA 0.605 45.758 45.100 0.089 0.000 0.773 55 G HN 0.177 nan 8.290 nan 0.000 0.573 56 R N 0.027 120.532 120.500 0.008 0.000 2.080 56 R HA 0.031 4.369 4.340 -0.004 0.000 0.236 56 R C 2.737 179.012 176.300 -0.041 0.000 1.137 56 R CA 1.222 57.297 56.100 -0.042 0.000 0.943 56 R CB -0.714 29.520 30.300 -0.111 0.000 0.846 56 R HN 0.446 nan 8.270 nan 0.000 0.431 57 L N 0.217 121.419 121.223 -0.034 0.000 2.456 57 L HA -0.080 4.257 4.340 -0.004 0.000 0.224 57 L C 2.141 179.008 176.870 -0.004 0.000 1.148 57 L CA 0.720 55.544 54.840 -0.026 0.000 0.825 57 L CB -0.123 41.924 42.059 -0.019 0.000 0.937 57 L HN 0.064 nan 8.230 nan 0.000 0.450 58 S N -1.139 114.567 115.700 0.010 0.000 2.458 58 S HA 0.036 4.503 4.470 -0.004 0.000 0.223 58 S C 1.095 175.696 174.600 0.003 0.000 1.019 58 S CA 0.166 58.374 58.200 0.014 0.000 0.937 58 S CB 0.172 63.391 63.200 0.032 0.000 0.788 58 S HN 0.493 nan 8.310 nan 0.000 0.511 59 S N 1.072 116.773 115.700 0.001 0.000 2.707 59 S HA 0.644 5.111 4.470 -0.004 0.000 0.276 59 S C -0.481 174.117 174.600 -0.004 0.000 1.179 59 S CA -0.789 57.412 58.200 0.002 0.000 0.992 59 S CB 0.614 63.821 63.200 0.011 0.000 1.030 59 S HN 0.213 nan 8.310 nan 0.000 0.554 60 L N 1.466 122.700 121.223 0.018 0.000 2.324 60 L HA 0.443 4.781 4.340 -0.004 0.000 0.274 60 L C 0.324 177.297 176.870 0.173 0.000 1.012 60 L CA -0.230 54.664 54.840 0.089 0.000 0.859 60 L CB 1.036 43.052 42.059 -0.071 0.000 1.224 60 L HN 0.689 nan 8.230 nan 0.000 0.429 61 E N 0.605 120.853 120.200 0.081 0.000 2.498 61 E HA 0.192 4.539 4.350 -0.004 0.000 0.203 61 E C -0.053 176.454 176.600 -0.154 0.000 1.013 61 E CA -0.007 56.376 56.400 -0.029 0.000 0.927 61 E CB 0.565 30.215 29.700 -0.084 0.000 1.012 61 E HN 0.551 nan 8.360 nan 0.000 0.482 62 N N 0.446 118.932 118.700 -0.356 0.000 2.491 62 N HA 0.204 4.941 4.740 -0.004 0.000 0.279 62 N C -0.158 174.822 175.510 -0.884 0.000 1.236 62 N CA -0.538 52.086 53.050 -0.710 0.000 0.982 62 N CB 1.348 39.198 38.487 -1.063 0.000 1.194 62 N HN -0.252 nan 8.380 nan 0.000 0.582 63 V N 2.334 121.801 119.914 -0.745 0.000 2.322 63 V HA 0.155 4.273 4.120 -0.004 0.000 0.258 63 V C -0.762 175.028 176.094 -0.507 0.000 1.074 63 V CA -0.364 61.542 62.300 -0.657 0.000 0.909 63 V CB -1.446 29.937 31.823 -0.734 0.000 1.090 63 V HN 0.377 nan 8.190 nan 0.000 0.486 64 Y N 4.943 125.259 120.300 0.027 0.000 2.393 64 Y HA 0.528 5.075 4.550 -0.004 0.000 0.338 64 Y C 0.374 176.272 175.900 -0.002 0.000 1.029 64 Y CA -0.502 57.615 58.100 0.029 0.000 1.239 64 Y CB 0.540 39.028 38.460 0.045 0.000 1.170 64 Y HN 0.435 nan 8.280 nan 0.000 0.515 65 I N 4.774 125.334 120.570 -0.016 0.000 2.474 65 I HA 0.496 4.664 4.170 -0.004 0.000 0.294 65 I C -0.516 175.575 176.117 -0.044 0.000 1.005 65 I CA -0.678 60.568 61.300 -0.090 0.000 1.113 65 I CB 1.641 39.464 38.000 -0.296 0.000 1.289 65 I HN 0.541 nan 8.210 nan 0.000 0.436 66 M N 4.047 123.649 119.600 0.003 0.000 2.550 66 M HA 0.569 5.047 4.480 -0.004 0.000 0.292 66 M C -0.367 175.927 176.300 -0.010 0.000 1.221 66 M CA -0.456 54.859 55.300 0.025 0.000 0.873 66 M CB 2.293 34.916 32.600 0.039 0.000 1.727 66 M HN 0.602 nan 8.290 nan 0.000 0.459 67 A N 1.019 123.844 122.820 0.009 0.000 2.531 67 A HA 0.269 4.587 4.320 -0.004 0.000 0.236 67 A C -0.527 177.032 177.584 -0.042 0.000 1.062 67 A CA 0.357 52.379 52.037 -0.026 0.000 0.760 67 A CB -0.048 18.958 19.000 0.011 0.000 0.995 67 A HN 0.755 nan 8.150 nan 0.000 0.501 68 D N 1.161 121.513 120.400 -0.081 0.000 2.375 68 D HA 0.267 4.904 4.640 -0.004 0.000 0.259 68 D C 0.639 176.909 176.300 -0.050 0.000 1.235 68 D CA -0.521 53.443 54.000 -0.061 0.000 0.924 68 D CB 1.171 41.922 40.800 -0.081 0.000 1.143 68 D HN 0.414 nan 8.370 nan 0.000 0.529 69 K N 1.980 122.367 120.400 -0.022 0.000 2.097 69 K HA -0.069 4.248 4.320 -0.004 0.000 0.205 69 K C 1.604 178.201 176.600 -0.004 0.000 1.050 69 K CA 1.566 57.848 56.287 -0.009 0.000 0.938 69 K CB 0.108 32.609 32.500 0.002 0.000 0.718 69 K HN 0.392 nan 8.250 nan 0.000 0.442 70 Q N 0.038 119.836 119.800 -0.004 0.000 2.112 70 Q HA -0.136 4.202 4.340 -0.004 0.000 0.206 70 Q C 1.130 177.133 176.000 0.004 0.000 0.987 70 Q CA 1.371 57.175 55.803 0.002 0.000 0.858 70 Q CB -0.028 28.711 28.738 0.001 0.000 0.905 70 Q HN 0.153 nan 8.270 nan 0.000 0.420 71 K N 0.572 120.969 120.400 -0.004 0.000 2.387 71 K HA 0.037 4.355 4.320 -0.004 0.000 0.198 71 K C 0.068 176.672 176.600 0.006 0.000 1.022 71 K CA -0.167 56.121 56.287 0.002 0.000 1.128 71 K CB 0.110 32.605 32.500 -0.008 0.000 0.853 71 K HN 0.134 nan 8.250 nan 0.000 0.523 72 N N 1.119 119.822 118.700 0.004 0.000 2.714 72 N HA -0.198 4.539 4.740 -0.004 0.000 0.252 72 N C -0.209 175.308 175.510 0.012 0.000 1.014 72 N CA 1.074 54.139 53.050 0.025 0.000 0.735 72 N CB -0.894 37.629 38.487 0.059 0.000 0.924 72 N HN 0.491 nan 8.380 nan 0.000 0.540 73 G N -1.089 107.630 108.800 -0.135 0.000 2.793 73 G HA2 0.676 4.634 3.960 -0.004 0.000 0.248 73 G HA3 0.676 4.634 3.960 -0.004 0.000 0.248 73 G C -0.829 173.725 174.900 -0.577 0.000 1.198 73 G CA -0.204 44.618 45.100 -0.464 0.000 0.865 73 G HN 0.618 nan 8.290 nan 0.000 0.534 74 I N -1.611 118.552 120.570 -0.678 0.000 2.865 74 I HA 0.749 4.917 4.170 -0.004 0.000 0.302 74 I C -0.604 175.379 176.117 -0.223 0.000 1.140 74 I CA -1.130 59.900 61.300 -0.450 0.000 1.021 74 I CB 2.621 40.267 38.000 -0.591 0.000 1.233 74 I HN 0.631 nan 8.210 nan 0.000 0.427 75 K N 3.398 123.742 120.400 -0.093 0.000 2.295 75 K HA 0.979 5.296 4.320 -0.004 0.000 0.239 75 K C -1.214 175.427 176.600 0.068 0.000 0.991 75 K CA -0.965 55.328 56.287 0.010 0.000 0.845 75 K CB 2.413 34.941 32.500 0.047 0.000 1.197 75 K HN 0.944 nan 8.250 nan 0.000 0.441 76 A N 1.097 124.009 122.820 0.153 0.000 2.549 76 A HA 0.548 4.866 4.320 -0.004 0.000 0.297 76 A C -1.715 176.037 177.584 0.280 0.000 1.061 76 A CA -0.908 51.262 52.037 0.223 0.000 0.690 76 A CB 1.327 20.485 19.000 0.262 0.000 1.287 76 A HN 1.015 nan 8.150 nan 0.000 0.402 77 N N -0.588 118.301 118.700 0.316 0.000 2.331 77 N HA 0.851 5.588 4.740 -0.004 0.000 0.280 77 N C -0.864 174.884 175.510 0.397 0.000 1.155 77 N CA -0.714 52.457 53.050 0.202 0.000 0.822 77 N CB 1.752 40.259 38.487 0.033 0.000 1.619 77 N HN 1.167 nan 8.380 nan 0.000 0.476 78 F N -2.370 117.573 119.950 -0.011 0.000 2.770 78 F HA 0.563 5.087 4.527 -0.005 0.000 0.313 78 F C -1.522 174.211 175.800 -0.111 0.000 1.154 78 F CA -1.216 56.763 58.000 -0.035 0.000 0.923 78 F CB 1.438 40.341 39.000 -0.163 0.000 1.301 78 F HN 0.616 nan 8.300 nan 0.000 0.449 79 K N 2.349 122.728 120.400 -0.036 0.000 2.221 79 K HA 0.680 4.997 4.320 -0.004 0.000 0.258 79 K C -1.721 174.736 176.600 -0.239 0.000 0.944 79 K CA -0.647 55.472 56.287 -0.279 0.000 0.823 79 K CB 1.388 33.733 32.500 -0.258 0.000 1.113 79 K HN 0.686 nan 8.250 nan 0.000 0.431 80 I N 4.133 124.493 120.570 -0.350 0.000 2.474 80 I HA 0.360 4.527 4.170 -0.004 0.000 0.294 80 I C -0.180 175.686 176.117 -0.418 0.000 1.005 80 I CA -0.817 60.282 61.300 -0.335 0.000 1.113 80 I CB 1.724 39.528 38.000 -0.327 0.000 1.289 80 I HN 0.689 nan 8.210 nan 0.000 0.436 81 R N 5.315 125.607 120.500 -0.347 0.000 2.265 81 R HA 0.405 4.743 4.340 -0.004 0.000 0.328 81 R C -0.813 175.341 176.300 -0.243 0.000 0.969 81 R CA -0.678 55.272 56.100 -0.249 0.000 0.832 81 R CB 1.037 31.259 30.300 -0.131 0.000 1.139 81 R HN 0.446 nan 8.270 nan 0.000 0.457 82 H N 2.377 121.468 119.070 0.034 0.000 2.597 82 H HA 0.172 4.726 4.556 -0.004 0.000 0.303 82 H C -0.179 175.176 175.328 0.045 0.000 1.057 82 H CA -0.896 55.185 56.048 0.055 0.000 1.261 82 H CB 0.801 30.626 29.762 0.105 0.000 1.397 82 H HN 0.345 nan 8.280 nan 0.000 0.461 83 N N 3.116 121.898 118.700 0.137 0.000 2.359 83 N HA -0.018 4.719 4.740 -0.004 0.000 0.261 83 N C 0.298 175.866 175.510 0.097 0.000 1.267 83 N CA 0.332 53.437 53.050 0.092 0.000 0.864 83 N CB 0.698 39.225 38.487 0.066 0.000 1.063 83 N HN 0.498 nan 8.380 nan 0.000 0.474 84 I N 1.323 121.940 120.570 0.080 0.000 2.395 84 I HA 0.036 4.204 4.170 -0.004 0.000 0.289 84 I C 0.895 177.045 176.117 0.054 0.000 1.023 84 I CA -0.688 60.652 61.300 0.068 0.000 1.350 84 I CB 0.723 38.760 38.000 0.061 0.000 1.409 84 I HN 0.354 nan 8.210 nan 0.000 0.507 85 E N 5.781 126.012 120.200 0.052 0.000 3.025 85 E HA -0.180 4.167 4.350 -0.004 0.000 0.248 85 E C -0.040 176.581 176.600 0.034 0.000 0.938 85 E CA 1.138 57.565 56.400 0.044 0.000 0.958 85 E CB 0.009 29.735 29.700 0.043 0.000 0.898 85 E HN 0.635 nan 8.360 nan 0.000 0.537 86 D N 1.984 122.402 120.400 0.030 0.000 3.732 86 D HA -0.213 4.424 4.640 -0.004 0.000 0.208 86 D C -0.058 176.252 176.300 0.017 0.000 1.153 86 D CA 1.772 55.784 54.000 0.020 0.000 2.311 86 D CB -0.629 40.181 40.800 0.016 0.000 1.212 86 D HN 0.549 nan 8.370 nan 0.000 0.459 87 R N 0.258 120.771 120.500 0.022 0.000 2.799 87 R HA 0.610 4.947 4.340 -0.004 0.000 0.270 87 R C 0.189 176.508 176.300 0.031 0.000 1.010 87 R CA -0.102 56.010 56.100 0.020 0.000 0.916 87 R CB 2.417 32.725 30.300 0.014 0.000 1.228 87 R HN 0.471 nan 8.270 nan 0.000 0.469 88 G N 0.124 108.944 108.800 0.034 0.000 2.756 88 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.678 88 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.678 88 G C -1.575 173.356 174.900 0.051 0.000 1.349 88 G CA -0.381 44.746 45.100 0.045 0.000 0.847 88 G HN 0.561 nan 8.290 nan 0.000 0.548 89 V N 0.006 119.954 119.914 0.057 0.000 2.876 89 V HA 0.818 4.935 4.120 -0.004 0.000 0.312 89 V C -0.542 175.600 176.094 0.080 0.000 1.085 89 V CA -0.270 62.067 62.300 0.061 0.000 0.945 89 V CB 1.996 33.841 31.823 0.037 0.000 1.017 89 V HN 1.427 nan 8.190 nan 0.000 0.428 90 Q N 4.527 124.395 119.800 0.114 0.000 2.348 90 Q HA 0.600 4.938 4.340 -0.004 0.000 0.265 90 Q C -1.668 174.408 176.000 0.128 0.000 0.998 90 Q CA -0.065 55.835 55.803 0.160 0.000 0.831 90 Q CB 1.422 30.298 28.738 0.230 0.000 1.251 90 Q HN 0.764 nan 8.270 nan 0.000 0.456 91 L N 2.470 123.726 121.223 0.055 0.000 2.334 91 L HA 0.870 5.207 4.340 -0.004 0.000 0.277 91 L C -0.383 176.385 176.870 -0.169 0.000 1.075 91 L CA -0.866 53.895 54.840 -0.132 0.000 0.804 91 L CB 1.694 43.636 42.059 -0.195 0.000 1.174 91 L HN 0.789 nan 8.230 nan 0.000 0.438 92 A N 3.161 125.753 122.820 -0.379 0.000 2.410 92 A HA 0.570 4.887 4.320 -0.004 0.000 0.289 92 A C -1.437 175.898 177.584 -0.416 0.000 1.200 92 A CA -0.376 51.377 52.037 -0.474 0.000 0.751 92 A CB 0.303 18.975 19.000 -0.546 0.000 1.161 92 A HN 0.542 nan 8.150 nan 0.000 0.459 93 Y N 1.867 122.054 120.300 -0.189 0.000 2.336 93 Y HA 0.425 4.972 4.550 -0.004 0.000 0.335 93 Y C 0.472 176.221 175.900 -0.251 0.000 1.046 93 Y CA 0.454 58.449 58.100 -0.174 0.000 1.198 93 Y CB 0.810 39.184 38.460 -0.145 0.000 1.182 93 Y HN 0.704 nan 8.280 nan 0.000 0.502 94 H N 2.128 120.867 119.070 -0.551 0.000 2.457 94 H HA 0.413 4.966 4.556 -0.004 0.000 0.335 94 H C -1.387 173.560 175.328 -0.635 0.000 1.115 94 H CA -1.072 54.592 56.048 -0.639 0.000 1.219 94 H CB 0.741 29.697 29.762 -1.342 0.000 1.471 94 H HN 0.503 nan 8.280 nan 0.000 0.491 95 Y N 0.936 121.261 120.300 0.041 0.000 2.391 95 Y HA 0.363 4.910 4.550 -0.004 0.000 0.341 95 Y C -0.056 175.910 175.900 0.111 0.000 0.965 95 Y CA -0.680 57.480 58.100 0.099 0.000 1.067 95 Y CB 1.936 40.477 38.460 0.135 0.000 1.199 95 Y HN 0.534 nan 8.280 nan 0.000 0.450 96 Q N 2.523 122.494 119.800 0.285 0.000 2.389 96 Q HA 0.508 4.845 4.340 -0.004 0.000 0.277 96 Q C -1.840 174.270 176.000 0.184 0.000 1.082 96 Q CA -0.941 55.009 55.803 0.245 0.000 0.810 96 Q CB 2.470 31.394 28.738 0.311 0.000 1.374 96 Q HN 0.621 nan 8.270 nan 0.000 0.422 97 Q N 2.286 122.175 119.800 0.148 0.000 2.284 97 Q HA 0.438 4.775 4.340 -0.004 0.000 0.269 97 Q C -1.933 174.110 176.000 0.073 0.000 1.026 97 Q CA -0.480 55.370 55.803 0.079 0.000 0.831 97 Q CB 2.114 30.894 28.738 0.070 0.000 1.322 97 Q HN 0.782 nan 8.270 nan 0.000 0.419 98 N N 0.691 119.371 118.700 -0.034 0.000 2.258 98 N HA 0.618 5.355 4.740 -0.004 0.000 0.299 98 N C -1.524 173.957 175.510 -0.048 0.000 1.047 98 N CA -0.260 52.779 53.050 -0.017 0.000 0.814 98 N CB 2.118 40.510 38.487 -0.159 0.000 1.413 98 N HN 0.271 nan 8.380 nan 0.000 0.478 99 T N 1.441 116.094 114.554 0.164 0.000 2.861 99 T HA 0.546 4.893 4.350 -0.004 0.000 0.287 99 T C -2.755 172.154 174.700 0.348 0.000 1.003 99 T CA -1.365 60.851 62.100 0.194 0.000 0.977 99 T CB 2.063 71.010 68.868 0.131 0.000 0.996 99 T HN 0.208 nan 8.240 nan 0.000 0.448 100 P HA 0.353 nan 4.420 nan 0.000 0.272 100 P C 0.459 177.876 177.300 0.196 0.000 1.223 100 P CA -0.380 62.901 63.100 0.303 0.000 0.784 100 P CB 0.746 32.579 31.700 0.221 0.000 0.923 101 I N 0.153 120.818 120.570 0.159 0.000 2.400 101 I HA 0.034 4.201 4.170 -0.004 0.000 0.248 101 I C 1.636 177.800 176.117 0.079 0.000 1.109 101 I CA 1.031 62.395 61.300 0.107 0.000 1.425 101 I CB -0.598 37.452 38.000 0.084 0.000 1.094 101 I HN 0.425 nan 8.210 nan 0.000 0.425 102 G N -0.154 108.688 108.800 0.071 0.000 2.510 102 G HA2 0.103 4.060 3.960 -0.004 0.000 0.280 102 G HA3 0.103 4.060 3.960 -0.004 0.000 0.280 102 G C -0.412 174.518 174.900 0.049 0.000 1.386 102 G CA -0.076 45.054 45.100 0.050 0.000 1.047 102 G HN 0.104 nan 8.290 nan 0.000 0.527 103 D N -1.427 118.994 120.400 0.035 0.000 2.423 103 D HA 0.202 4.839 4.640 -0.004 0.000 0.208 103 D C 1.534 177.848 176.300 0.024 0.000 1.068 103 D CA 0.271 54.290 54.000 0.032 0.000 0.860 103 D CB 0.346 41.160 40.800 0.025 0.000 0.992 103 D HN 0.524 nan 8.370 nan 0.000 0.504 104 G N 2.250 111.059 108.800 0.016 0.000 2.414 104 G HA2 0.202 4.159 3.960 -0.004 0.000 0.236 104 G HA3 0.202 4.159 3.960 -0.004 0.000 0.236 104 G C -1.920 172.983 174.900 0.005 0.000 1.293 104 G CA -0.773 44.330 45.100 0.005 0.000 0.869 104 G HN -0.021 nan 8.290 nan 0.000 0.556 105 P HA 0.159 nan 4.420 nan 0.000 0.267 105 P C 0.080 177.376 177.300 -0.007 0.000 1.201 105 P CA 0.018 63.120 63.100 0.003 0.000 0.775 105 P CB 0.906 32.602 31.700 -0.006 0.000 0.854 106 V N -0.564 119.356 119.914 0.010 0.000 3.074 106 V HA 0.549 4.666 4.120 -0.004 0.000 0.314 106 V C -0.292 175.812 176.094 0.017 0.000 1.117 106 V CA -1.324 60.973 62.300 -0.005 0.000 1.014 106 V CB 1.692 33.549 31.823 0.058 0.000 1.057 106 V HN 0.267 nan 8.190 nan 0.000 0.438 107 L N 2.375 123.595 121.223 -0.004 0.000 2.276 107 L HA 0.528 4.866 4.340 -0.004 0.000 0.286 107 L C -0.621 176.311 176.870 0.103 0.000 1.061 107 L CA -0.271 54.572 54.840 0.003 0.000 0.807 107 L CB 1.135 43.146 42.059 -0.080 0.000 1.177 107 L HN 0.487 nan 8.230 nan 0.000 0.429 108 L N 6.096 127.359 121.223 0.067 0.000 2.280 108 L HA 0.483 4.821 4.340 -0.004 0.000 0.287 108 L C -1.976 174.948 176.870 0.090 0.000 1.023 108 L CA -1.705 53.175 54.840 0.067 0.000 0.819 108 L CB 1.419 43.502 42.059 0.040 0.000 1.212 108 L HN 0.413 nan 8.230 nan 0.000 0.420 109 P HA 0.237 nan 4.420 nan 0.000 0.279 109 P C -1.076 176.382 177.300 0.263 0.000 1.252 109 P CA -0.630 62.652 63.100 0.304 0.000 0.811 109 P CB 1.197 33.115 31.700 0.363 0.000 1.035 110 D N 0.670 121.245 120.400 0.292 0.000 2.360 110 D HA 0.088 4.725 4.640 -0.004 0.000 0.242 110 D C 0.257 176.640 176.300 0.138 0.000 1.184 110 D CA 0.153 54.224 54.000 0.118 0.000 0.930 110 D CB 0.102 40.916 40.800 0.024 0.000 1.161 110 D HN 0.264 nan 8.370 nan 0.000 0.447 111 N N 1.749 120.516 118.700 0.111 0.000 2.412 111 N HA 0.038 4.775 4.740 -0.004 0.000 0.258 111 N C 0.209 175.822 175.510 0.172 0.000 1.236 111 N CA 0.579 53.707 53.050 0.129 0.000 0.882 111 N CB 0.173 38.719 38.487 0.097 0.000 1.066 111 N HN 0.483 nan 8.380 nan 0.000 0.465 112 H N -0.894 118.200 119.070 0.038 0.000 2.883 112 H HA 0.395 4.948 4.556 -0.004 0.000 0.277 112 H C -1.352 174.025 175.328 0.081 0.000 1.451 112 H CA -0.857 55.176 56.048 -0.025 0.000 1.157 112 H CB 0.585 30.242 29.762 -0.175 0.000 1.851 112 H HN 0.504 nan 8.280 nan 0.000 0.566 113 Y N -0.328 119.909 120.300 -0.105 0.000 2.638 113 Y HA 0.726 5.274 4.550 -0.004 0.000 0.339 113 Y C -1.542 174.218 175.900 -0.233 0.000 1.084 113 Y CA -1.473 56.459 58.100 -0.280 0.000 1.068 113 Y CB 1.318 39.570 38.460 -0.346 0.000 1.294 113 Y HN 0.547 nan 8.280 nan 0.000 0.480 114 L N 1.896 123.075 121.223 -0.074 0.000 2.330 114 L HA 0.674 5.012 4.340 -0.004 0.000 0.271 114 L C -0.278 176.566 176.870 -0.043 0.000 1.013 114 L CA -1.087 53.685 54.840 -0.113 0.000 0.816 114 L CB 2.043 43.987 42.059 -0.191 0.000 1.287 114 L HN 0.791 nan 8.230 nan 0.000 0.435 115 S N 1.261 116.941 115.700 -0.033 0.000 2.596 115 S HA 0.622 5.089 4.470 -0.004 0.000 0.318 115 S C -0.819 173.738 174.600 -0.072 0.000 1.097 115 S CA -0.487 57.691 58.200 -0.038 0.000 1.080 115 S CB 1.241 64.478 63.200 0.061 0.000 0.991 115 S HN 0.290 nan 8.310 nan 0.000 0.471 116 V N 5.461 125.310 119.914 -0.108 0.000 2.547 116 V HA 0.529 4.646 4.120 -0.004 0.000 0.299 116 V C -0.298 175.775 176.094 -0.035 0.000 1.040 116 V CA -0.560 61.695 62.300 -0.075 0.000 0.913 116 V CB 1.848 33.598 31.823 -0.121 0.000 0.992 116 V HN 0.856 nan 8.190 nan 0.000 0.449 117 Q N 2.394 122.211 119.800 0.028 0.000 2.320 117 Q HA 0.483 4.821 4.340 -0.004 0.000 0.268 117 Q C -1.037 175.008 176.000 0.076 0.000 1.023 117 Q CA -0.233 55.601 55.803 0.051 0.000 0.744 117 Q CB 2.083 30.871 28.738 0.084 0.000 1.246 117 Q HN 0.750 nan 8.270 nan 0.000 0.462 118 S N 2.230 117.948 115.700 0.029 0.000 2.509 118 S HA 0.462 4.930 4.470 -0.004 0.000 0.297 118 S C -0.713 173.895 174.600 0.015 0.000 1.118 118 S CA -0.679 57.532 58.200 0.018 0.000 1.074 118 S CB 1.291 64.492 63.200 0.001 0.000 1.038 118 S HN 0.323 nan 8.310 nan 0.000 0.498 119 K N 2.796 123.203 120.400 0.012 0.000 2.463 119 K HA 0.448 4.765 4.320 -0.004 0.000 0.255 119 K C -1.841 174.739 176.600 -0.034 0.000 0.942 119 K CA -0.647 55.638 56.287 -0.003 0.000 0.814 119 K CB 0.927 33.445 32.500 0.031 0.000 1.122 119 K HN 0.382 nan 8.250 nan 0.000 0.425 120 L N 2.736 123.902 121.223 -0.095 0.000 2.295 120 L HA 0.419 4.757 4.340 -0.004 0.000 0.285 120 L C 0.066 176.914 176.870 -0.037 0.000 1.035 120 L CA 0.088 54.827 54.840 -0.168 0.000 0.806 120 L CB 1.580 43.321 42.059 -0.529 0.000 1.214 120 L HN 0.764 nan 8.230 nan 0.000 0.426 121 S N 1.868 117.628 115.700 0.100 0.000 2.720 121 S HA 0.792 5.259 4.470 -0.004 0.000 0.287 121 S C -1.066 173.637 174.600 0.172 0.000 1.168 121 S CA -1.113 57.195 58.200 0.180 0.000 0.832 121 S CB 2.082 65.332 63.200 0.084 0.000 1.166 121 S HN 0.264 nan 8.310 nan 0.000 0.493 122 K N 1.135 121.600 120.400 0.109 0.000 2.203 122 K HA 0.477 4.794 4.320 -0.004 0.000 0.251 122 K C -1.471 175.240 176.600 0.185 0.000 0.944 122 K CA -0.520 55.834 56.287 0.111 0.000 0.829 122 K CB 1.557 34.068 32.500 0.019 0.000 1.125 122 K HN 0.783 nan 8.250 nan 0.000 0.430 123 D N 3.649 124.238 120.400 0.314 0.000 2.380 123 D HA 0.142 4.780 4.640 -0.004 0.000 0.230 123 D C -1.506 174.775 176.300 -0.031 0.000 1.154 123 D CA -2.125 51.887 54.000 0.020 0.000 0.859 123 D CB 1.188 41.895 40.800 -0.156 0.000 1.045 123 D HN 0.095 nan 8.370 nan 0.000 0.495 124 P HA -0.062 nan 4.420 nan 0.000 0.230 124 P C 0.421 177.691 177.300 -0.049 0.000 1.158 124 P CA 0.410 63.501 63.100 -0.015 0.000 0.769 124 P CB 0.484 32.179 31.700 -0.008 0.000 0.807 125 N N -0.027 118.625 118.700 -0.080 0.000 2.322 125 N HA -0.002 4.735 4.740 -0.004 0.000 0.194 125 N C 0.211 175.639 175.510 -0.138 0.000 1.126 125 N CA 0.397 53.392 53.050 -0.090 0.000 0.845 125 N CB -0.183 38.257 38.487 -0.079 0.000 0.976 125 N HN 0.222 nan 8.380 nan 0.000 0.475 126 E N 0.764 120.827 120.200 -0.228 0.000 2.113 126 E HA 0.202 4.549 4.350 -0.004 0.000 0.273 126 E C 0.598 177.069 176.600 -0.214 0.000 0.924 126 E CA -0.346 55.847 56.400 -0.345 0.000 0.764 126 E CB 0.728 29.938 29.700 -0.816 0.000 1.104 126 E HN -0.220 nan 8.360 nan 0.000 0.406 127 K N 3.264 123.595 120.400 -0.115 0.000 2.076 127 K HA 0.094 4.411 4.320 -0.004 0.000 0.204 127 K C 0.447 177.052 176.600 0.007 0.000 1.051 127 K CA 0.622 56.885 56.287 -0.040 0.000 0.949 127 K CB -0.073 32.410 32.500 -0.028 0.000 0.726 127 K HN 0.439 nan 8.250 nan 0.000 0.443 128 R N 1.525 122.030 120.500 0.009 0.000 2.801 128 R HA 0.012 4.349 4.340 -0.004 0.000 0.273 128 R C 0.116 176.547 176.300 0.217 0.000 1.080 128 R CA -0.256 55.895 56.100 0.085 0.000 1.197 128 R CB 0.175 30.521 30.300 0.077 0.000 1.109 128 R HN -0.011 nan 8.270 nan 0.000 0.535 129 D N 1.617 122.159 120.400 0.237 0.000 2.339 129 D HA 0.026 4.664 4.640 -0.004 0.000 0.256 129 D C -0.512 176.077 176.300 0.481 0.000 1.214 129 D CA 0.414 54.616 54.000 0.337 0.000 0.877 129 D CB 0.219 41.182 40.800 0.272 0.000 1.111 129 D HN 0.479 nan 8.370 nan 0.000 0.478 130 H N 1.439 120.569 119.070 0.100 0.000 2.960 130 H HA 0.606 5.160 4.556 -0.004 0.000 0.338 130 H C -1.375 173.445 175.328 -0.846 0.000 1.261 130 H CA -1.230 54.681 56.048 -0.229 0.000 1.136 130 H CB 1.317 30.997 29.762 -0.137 0.000 1.875 130 H HN 0.366 nan 8.280 nan 0.000 0.550 131 M N 2.166 121.238 119.600 -0.880 0.000 2.238 131 M HA 0.371 4.848 4.480 -0.004 0.000 0.278 131 M C -2.109 174.106 176.300 -0.141 0.000 1.040 131 M CA -0.702 54.200 55.300 -0.663 0.000 0.969 131 M CB 1.784 33.822 32.600 -0.937 0.000 1.694 131 M HN 0.364 nan 8.290 nan 0.000 0.472 132 V N 5.257 125.156 119.914 -0.026 0.000 2.465 132 V HA 0.507 4.625 4.120 -0.004 0.000 0.279 132 V C -0.756 175.346 176.094 0.013 0.000 1.045 132 V CA -0.626 61.674 62.300 -0.000 0.000 0.938 132 V CB 1.465 33.302 31.823 0.024 0.000 0.986 132 V HN 0.748 nan 8.190 nan 0.000 0.467 133 L N 6.378 127.602 121.223 0.002 0.000 2.381 133 L HA 0.707 5.044 4.340 -0.004 0.000 0.274 133 L C -1.028 175.819 176.870 -0.039 0.000 0.988 133 L CA -0.390 54.465 54.840 0.025 0.000 0.824 133 L CB 1.635 43.793 42.059 0.165 0.000 1.263 133 L HN 0.618 nan 8.230 nan 0.000 0.410 134 L N 4.537 125.735 121.223 -0.042 0.000 2.333 134 L HA 0.691 5.029 4.340 -0.004 0.000 0.280 134 L C -0.999 175.807 176.870 -0.106 0.000 1.004 134 L CA 0.125 54.908 54.840 -0.096 0.000 0.820 134 L CB 1.623 43.661 42.059 -0.033 0.000 1.247 134 L HN 0.793 nan 8.230 nan 0.000 0.416 135 E N 3.804 123.842 120.200 -0.270 0.000 2.290 135 E HA 0.513 4.860 4.350 -0.004 0.000 0.274 135 E C -1.938 174.400 176.600 -0.435 0.000 0.889 135 E CA -0.519 55.758 56.400 -0.205 0.000 0.760 135 E CB 1.361 30.992 29.700 -0.115 0.000 1.206 135 E HN 0.522 nan 8.360 nan 0.000 0.419 136 F N 2.662 122.601 119.950 -0.018 0.000 2.507 136 F HA 0.524 5.048 4.527 -0.005 0.000 0.325 136 F C -0.652 175.132 175.800 -0.027 0.000 1.116 136 F CA -0.784 57.210 58.000 -0.009 0.000 0.930 136 F CB 1.989 40.985 39.000 -0.006 0.000 1.146 136 F HN 0.126 nan 8.300 nan 0.000 0.447 137 V N 2.170 122.168 119.914 0.140 0.000 2.569 137 V HA 0.558 4.675 4.120 -0.004 0.000 0.301 137 V C -0.648 175.455 176.094 0.016 0.000 1.044 137 V CA -0.659 61.661 62.300 0.033 0.000 0.874 137 V CB 1.851 33.657 31.823 -0.030 0.000 1.002 137 V HN 0.808 nan 8.190 nan 0.000 0.424 138 T N 3.272 117.808 114.554 -0.030 0.000 2.841 138 T HA 0.761 5.109 4.350 -0.004 0.000 0.283 138 T C 0.128 174.706 174.700 -0.203 0.000 1.000 138 T CA -0.380 61.669 62.100 -0.086 0.000 0.977 138 T CB 1.949 70.792 68.868 -0.042 0.000 0.979 138 T HN 0.946 nan 8.240 nan 0.000 0.446 139 A N 1.882 124.469 122.820 -0.388 0.000 2.354 139 A HA 0.882 5.199 4.320 -0.004 0.000 0.269 139 A C 0.289 177.604 177.584 -0.450 0.000 1.109 139 A CA -0.233 51.465 52.037 -0.566 0.000 0.800 139 A CB 0.044 18.268 19.000 -1.294 0.000 1.045 139 A HN 1.315 nan 8.150 nan 0.000 0.489 140 A N -0.031 122.431 122.820 -0.597 0.000 2.493 140 A HA 0.795 5.113 4.320 -0.004 0.000 0.300 140 A C 0.545 177.549 177.584 -0.967 0.000 1.152 140 A CA -0.009 51.653 52.037 -0.625 0.000 0.643 140 A CB -0.070 18.661 19.000 -0.448 0.000 1.316 140 A HN 2.610 nan 8.150 nan 0.000 0.469 141 G N -1.444 107.003 108.800 -0.587 0.000 2.184 141 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.206 141 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.206 141 G C -0.133 174.752 174.900 -0.025 0.000 0.995 141 G CA 0.192 45.147 45.100 -0.241 0.000 0.651 141 G HN 1.100 nan 8.290 nan 0.000 0.511 142 I N 2.579 123.127 120.570 -0.036 0.000 2.418 142 I HA 0.388 4.556 4.170 -0.004 0.000 0.287 142 I C 0.931 177.131 176.117 0.138 0.000 1.008 142 I CA -0.486 60.836 61.300 0.037 0.000 1.104 142 I CB 1.879 39.858 38.000 -0.034 0.000 1.264 142 I HN 0.239 nan 8.210 nan 0.000 0.438 143 T N 4.551 119.161 114.554 0.092 0.000 2.898 143 T HA 0.518 4.866 4.350 -0.004 0.000 0.301 143 T C 0.269 174.968 174.700 -0.001 0.000 1.049 143 T CA -0.673 61.458 62.100 0.051 0.000 1.095 143 T CB 0.725 69.613 68.868 0.033 0.000 0.976 143 T HN 0.303 nan 8.240 nan 0.000 0.539 160 S N 2.894 118.554 115.700 -0.066 0.000 2.617 160 S HA 0.410 4.877 4.470 -0.004 0.000 0.259 160 S C 1.056 175.634 174.600 -0.036 0.000 1.301 160 S CA 0.212 58.378 58.200 -0.056 0.000 0.984 160 S CB 1.711 64.868 63.200 -0.071 0.000 0.954 160 S HN 0.717 nan 8.310 nan 0.000 0.572 161 K N 0.518 120.897 120.400 -0.035 0.000 2.062 161 K HA 0.044 4.362 4.320 -0.004 0.000 0.205 161 K C 2.144 178.727 176.600 -0.029 0.000 1.051 161 K CA 1.218 57.484 56.287 -0.034 0.000 0.941 161 K CB -1.061 31.415 32.500 -0.039 0.000 0.719 161 K HN 0.816 nan 8.250 nan 0.000 0.440 162 G N 0.496 109.288 108.800 -0.012 0.000 2.471 162 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.219 162 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.219 162 G C 1.225 176.202 174.900 0.128 0.000 1.125 162 G CA 0.866 45.983 45.100 0.029 0.000 0.775 162 G HN 0.437 nan 8.290 nan 0.000 0.548 163 E N 1.020 121.279 120.200 0.099 0.000 2.171 163 E HA -0.190 4.157 4.350 -0.004 0.000 0.197 163 E C 2.077 178.757 176.600 0.133 0.000 0.997 163 E CA 1.631 58.111 56.400 0.133 0.000 0.810 163 E CB -0.284 29.433 29.700 0.028 0.000 0.738 163 E HN 0.580 nan 8.360 nan 0.000 0.467 164 E N -0.211 120.015 120.200 0.044 0.000 2.153 164 E HA -0.119 4.228 4.350 -0.004 0.000 0.194 164 E C 1.824 178.396 176.600 -0.046 0.000 0.988 164 E CA 1.160 57.558 56.400 -0.003 0.000 0.811 164 E CB -0.093 29.582 29.700 -0.040 0.000 0.746 164 E HN 0.379 nan 8.360 nan 0.000 0.466 165 L N -0.412 120.736 121.223 -0.124 0.000 2.456 165 L HA -0.069 4.269 4.340 -0.004 0.000 0.224 165 L C 0.912 177.558 176.870 -0.374 0.000 1.148 165 L CA 0.611 55.240 54.840 -0.353 0.000 0.825 165 L CB -0.059 41.608 42.059 -0.654 0.000 0.937 165 L HN 0.144 nan 8.230 nan 0.000 0.450 166 F N -1.040 118.934 119.950 0.039 0.000 2.668 166 F HA 0.052 4.576 4.527 -0.005 0.000 0.301 166 F C 2.173 178.019 175.800 0.076 0.000 1.106 166 F CA 0.052 58.100 58.000 0.080 0.000 1.289 166 F CB -0.058 38.954 39.000 0.020 0.000 1.006 166 F HN 0.005 nan 8.300 nan 0.000 0.535 167 T N -2.834 111.813 114.554 0.154 0.000 2.951 167 T HA 0.174 4.522 4.350 -0.004 0.000 0.268 167 T C 1.385 176.141 174.700 0.094 0.000 1.073 167 T CA 0.831 62.992 62.100 0.102 0.000 1.134 167 T CB -0.255 68.643 68.868 0.050 0.000 0.884 167 T HN 0.203 nan 8.240 nan 0.000 0.479 168 G N 0.679 109.543 108.800 0.107 0.000 2.890 168 G HA2 0.546 4.503 3.960 -0.004 0.000 0.189 168 G HA3 0.546 4.503 3.960 -0.004 0.000 0.189 168 G C -0.987 174.007 174.900 0.156 0.000 1.342 168 G CA -0.705 44.460 45.100 0.108 0.000 1.026 168 G HN 0.234 nan 8.290 nan 0.000 0.579 169 V N 0.633 120.625 119.914 0.130 0.000 2.427 169 V HA 0.327 4.445 4.120 -0.004 0.000 0.268 169 V C -0.066 176.111 176.094 0.139 0.000 1.046 169 V CA -0.288 62.089 62.300 0.129 0.000 0.970 169 V CB 0.860 32.732 31.823 0.081 0.000 1.001 169 V HN 0.341 nan 8.190 nan 0.000 0.476 170 V N 8.515 128.553 119.914 0.206 0.000 2.435 170 V HA 0.411 4.529 4.120 -0.004 0.000 0.290 170 V C -2.049 174.117 176.094 0.122 0.000 1.030 170 V CA -1.917 60.526 62.300 0.237 0.000 0.881 170 V CB 1.917 34.019 31.823 0.466 0.000 0.983 170 V HN 0.717 nan 8.190 nan 0.000 0.445 171 P HA 0.398 nan 4.420 nan 0.000 0.275 171 P C -0.899 176.412 177.300 0.018 0.000 1.228 171 P CA -0.030 63.082 63.100 0.019 0.000 0.786 171 P CB 1.164 32.878 31.700 0.024 0.000 0.927 172 I N 2.021 122.566 120.570 -0.043 0.000 2.608 172 I HA 0.421 4.589 4.170 -0.004 0.000 0.295 172 I C -0.304 175.791 176.117 -0.036 0.000 1.049 172 I CA -1.017 60.264 61.300 -0.032 0.000 1.063 172 I CB 2.207 40.148 38.000 -0.098 0.000 1.248 172 I HN 0.152 nan 8.210 nan 0.000 0.424 173 L N 6.163 127.384 121.223 -0.004 0.000 2.385 173 L HA 0.646 4.983 4.340 -0.004 0.000 0.273 173 L C -1.042 175.862 176.870 0.055 0.000 0.990 173 L CA -0.498 54.348 54.840 0.010 0.000 0.821 173 L CB 2.062 44.127 42.059 0.011 0.000 1.279 173 L HN 0.275 nan 8.230 nan 0.000 0.412 174 V N 2.970 122.943 119.914 0.099 0.000 2.604 174 V HA 0.627 4.744 4.120 -0.004 0.000 0.305 174 V C -0.891 175.313 176.094 0.183 0.000 1.043 174 V CA -0.615 61.796 62.300 0.185 0.000 0.888 174 V CB 1.891 33.938 31.823 0.374 0.000 0.995 174 V HN 0.665 nan 8.190 nan 0.000 0.429 175 E N 3.454 123.742 120.200 0.147 0.000 2.283 175 E HA 0.585 4.932 4.350 -0.004 0.000 0.258 175 E C -1.576 175.083 176.600 0.098 0.000 0.893 175 E CA -0.144 56.327 56.400 0.117 0.000 0.798 175 E CB 1.718 31.463 29.700 0.076 0.000 1.242 175 E HN 0.669 nan 8.360 nan 0.000 0.414 176 L N 3.017 124.302 121.223 0.104 0.000 2.385 176 L HA 0.651 4.989 4.340 -0.004 0.000 0.273 176 L C -1.368 175.502 176.870 -0.000 0.000 0.990 176 L CA -0.662 54.213 54.840 0.058 0.000 0.821 176 L CB 1.476 43.588 42.059 0.088 0.000 1.279 176 L HN 0.382 nan 8.230 nan 0.000 0.412 177 D N 3.580 123.931 120.400 -0.082 0.000 2.375 177 D HA 0.707 5.345 4.640 -0.004 0.000 0.247 177 D C -0.338 175.744 176.300 -0.363 0.000 1.061 177 D CA -0.046 53.839 54.000 -0.192 0.000 0.834 177 D CB 2.300 43.020 40.800 -0.132 0.000 1.247 177 D HN 0.745 nan 8.370 nan 0.000 0.489 178 G N 0.232 108.595 108.800 -0.728 0.000 2.694 178 G HA2 0.525 4.482 3.960 -0.004 0.000 0.290 178 G HA3 0.525 4.482 3.960 -0.004 0.000 0.290 178 G C -1.624 172.720 174.900 -0.927 0.000 1.386 178 G CA -0.500 44.010 45.100 -0.983 0.000 0.872 178 G HN 0.296 nan 8.290 nan 0.000 0.475 179 D N -0.189 119.857 120.400 -0.590 0.000 2.452 179 D HA 0.345 4.982 4.640 -0.004 0.000 0.226 179 D C -1.316 174.908 176.300 -0.128 0.000 1.366 179 D CA -0.164 53.663 54.000 -0.288 0.000 0.986 179 D CB 1.746 42.432 40.800 -0.190 0.000 1.420 179 D HN 0.205 nan 8.370 nan 0.000 0.583 180 V N 4.513 124.422 119.914 -0.008 0.000 2.326 180 V HA 0.325 4.443 4.120 -0.004 0.000 0.281 180 V C 0.372 176.537 176.094 0.118 0.000 1.015 180 V CA -0.721 61.599 62.300 0.034 0.000 0.823 180 V CB 1.127 32.905 31.823 -0.075 0.000 1.009 180 V HN 0.634 nan 8.190 nan 0.000 0.436 181 N N 4.068 122.847 118.700 0.132 0.000 2.741 181 N HA -0.216 4.522 4.740 -0.004 0.000 0.250 181 N C 1.215 176.686 175.510 -0.064 0.000 1.115 181 N CA 1.915 55.029 53.050 0.106 0.000 0.724 181 N CB -1.150 37.463 38.487 0.210 0.000 1.090 181 N HN 1.410 nan 8.380 nan 0.000 0.558 182 G N -1.685 107.072 108.800 -0.072 0.000 2.253 182 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.251 182 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.251 182 G C -0.197 174.600 174.900 -0.173 0.000 0.998 182 G CA 0.359 45.371 45.100 -0.146 0.000 0.621 182 G HN 0.653 nan 8.290 nan 0.000 0.524 183 H N 1.858 120.929 119.070 0.001 0.000 3.160 183 H HA 0.347 4.900 4.556 -0.004 0.000 0.257 183 H C 0.766 176.122 175.328 0.046 0.000 1.140 183 H CA 0.522 56.584 56.048 0.023 0.000 1.492 183 H CB 0.378 30.154 29.762 0.023 0.000 1.529 183 H HN 0.361 nan 8.280 nan 0.000 0.490 184 K N 2.982 123.435 120.400 0.088 0.000 2.118 184 K HA 0.426 4.743 4.320 -0.004 0.000 0.264 184 K C -0.336 176.315 176.600 0.085 0.000 1.000 184 K CA -0.357 55.910 56.287 -0.034 0.000 0.929 184 K CB 0.918 33.375 32.500 -0.072 0.000 1.021 184 K HN 0.458 nan 8.250 nan 0.000 0.463 185 F N -2.686 117.223 119.950 -0.068 0.000 2.719 185 F HA 0.530 5.055 4.527 -0.004 0.000 0.309 185 F C -1.286 174.473 175.800 -0.069 0.000 1.138 185 F CA -0.999 56.954 58.000 -0.077 0.000 0.943 185 F CB 1.388 40.310 39.000 -0.129 0.000 1.304 185 F HN 0.239 nan 8.300 nan 0.000 0.445 186 S N 1.246 117.068 115.700 0.202 0.000 2.538 186 S HA 0.765 5.232 4.470 -0.004 0.000 0.288 186 S C -1.358 173.375 174.600 0.221 0.000 1.108 186 S CA -0.749 57.533 58.200 0.137 0.000 0.971 186 S CB 2.054 65.290 63.200 0.061 0.000 1.041 186 S HN 0.628 nan 8.310 nan 0.000 0.483 187 V N 2.279 122.331 119.914 0.230 0.000 2.513 187 V HA 0.653 4.770 4.120 -0.004 0.000 0.299 187 V C -0.081 176.176 176.094 0.271 0.000 1.035 187 V CA -0.438 62.034 62.300 0.286 0.000 0.889 187 V CB 2.002 34.008 31.823 0.305 0.000 0.988 187 V HN 0.814 nan 8.190 nan 0.000 0.440 188 S N 2.152 118.031 115.700 0.299 0.000 2.502 188 S HA 0.869 5.337 4.470 -0.004 0.000 0.304 188 S C -0.017 174.755 174.600 0.287 0.000 1.097 188 S CA -0.248 58.096 58.200 0.241 0.000 1.045 188 S CB 1.582 64.876 63.200 0.155 0.000 1.019 188 S HN 1.121 nan 8.310 nan 0.000 0.481 189 G N 1.911 110.848 108.800 0.229 0.000 2.660 189 G HA2 0.731 4.688 3.960 -0.004 0.000 0.294 189 G HA3 0.731 4.688 3.960 -0.004 0.000 0.294 189 G C -1.720 173.106 174.900 -0.124 0.000 1.369 189 G CA -0.782 44.318 45.100 0.000 0.000 0.912 189 G HN 0.698 nan 8.290 nan 0.000 0.479 190 E N -0.499 119.533 120.200 -0.280 0.000 2.412 190 E HA 0.786 5.134 4.350 -0.004 0.000 0.279 190 E C -0.153 176.296 176.600 -0.252 0.000 0.984 190 E CA -0.697 55.585 56.400 -0.196 0.000 0.788 190 E CB 2.054 31.684 29.700 -0.115 0.000 1.277 190 E HN 1.547 nan 8.360 nan 0.000 0.455 191 G N 1.021 109.708 108.800 -0.189 0.000 2.404 191 G HA2 0.247 4.204 3.960 -0.004 0.000 0.253 191 G HA3 0.247 4.204 3.960 -0.004 0.000 0.253 191 G C -1.561 173.237 174.900 -0.170 0.000 1.253 191 G CA -0.660 44.326 45.100 -0.190 0.000 0.917 191 G HN 0.555 nan 8.290 nan 0.000 0.480 192 E N -1.132 118.947 120.200 -0.202 0.000 2.369 192 E HA 0.595 4.943 4.350 -0.004 0.000 0.270 192 E C -0.626 175.755 176.600 -0.367 0.000 0.909 192 E CA -0.892 55.384 56.400 -0.207 0.000 0.775 192 E CB 2.594 32.221 29.700 -0.122 0.000 1.270 192 E HN 0.841 nan 8.360 nan 0.000 0.445 193 G N 0.623 109.138 108.800 -0.474 0.000 2.566 193 G HA2 0.380 4.337 3.960 -0.004 0.000 0.311 193 G HA3 0.380 4.337 3.960 -0.004 0.000 0.311 193 G C -1.325 173.499 174.900 -0.128 0.000 1.322 193 G CA -0.326 44.303 45.100 -0.786 0.000 0.969 193 G HN 0.344 nan 8.290 nan 0.000 0.490 194 D N 1.885 122.299 120.400 0.024 0.000 2.412 194 D HA 0.438 5.075 4.640 -0.004 0.000 0.276 194 D C 1.329 177.782 176.300 0.255 0.000 1.196 194 D CA -0.142 53.979 54.000 0.202 0.000 0.905 194 D CB 1.225 42.150 40.800 0.210 0.000 1.081 194 D HN 0.363 nan 8.370 nan 0.000 0.502 195 A N 1.797 124.835 122.820 0.364 0.000 2.024 195 A HA -0.170 4.147 4.320 -0.004 0.000 0.220 195 A C 2.066 179.706 177.584 0.092 0.000 1.164 195 A CA 1.685 53.870 52.037 0.246 0.000 0.643 195 A CB -0.395 18.726 19.000 0.200 0.000 0.806 195 A HN 0.499 nan 8.150 nan 0.000 0.451 196 T N -1.157 113.391 114.554 -0.009 0.000 2.685 196 T HA -0.215 4.133 4.350 -0.004 0.000 0.268 196 T C 1.074 175.533 174.700 -0.402 0.000 1.034 196 T CA 2.085 64.011 62.100 -0.289 0.000 1.149 196 T CB -0.439 68.101 68.868 -0.546 0.000 0.860 196 T HN 0.726 nan 8.240 nan 0.000 0.449 197 Y N -0.362 120.026 120.300 0.147 0.000 2.531 197 Y HA 0.464 5.012 4.550 -0.004 0.000 0.249 197 Y C 1.649 177.683 175.900 0.223 0.000 1.168 197 Y CA -0.462 57.744 58.100 0.176 0.000 1.226 197 Y CB 0.230 38.818 38.460 0.214 0.000 1.177 197 Y HN 0.238 nan 8.280 nan 0.000 0.527 198 G N 1.646 110.595 108.800 0.247 0.000 2.225 198 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.267 198 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.267 198 G C 0.139 175.097 174.900 0.097 0.000 1.024 198 G CA 0.445 45.656 45.100 0.185 0.000 0.784 198 G HN 0.392 nan 8.290 nan 0.000 0.507 199 K N -0.214 120.209 120.400 0.039 0.000 2.156 199 K HA 0.728 5.045 4.320 -0.004 0.000 0.271 199 K C -0.063 176.346 176.600 -0.320 0.000 0.995 199 K CA -0.827 55.258 56.287 -0.337 0.000 0.890 199 K CB 0.497 32.865 32.500 -0.220 0.000 1.073 199 K HN 0.188 nan 8.250 nan 0.000 0.454 200 L N 3.344 124.306 121.223 -0.435 0.000 2.410 200 L HA 0.391 4.728 4.340 -0.004 0.000 0.270 200 L C -0.664 176.018 176.870 -0.313 0.000 0.983 200 L CA -0.899 53.730 54.840 -0.352 0.000 0.822 200 L CB 2.276 44.175 42.059 -0.267 0.000 1.285 200 L HN 0.782 nan 8.230 nan 0.000 0.409 201 T N 1.336 115.731 114.554 -0.265 0.000 2.812 201 T HA 0.850 5.198 4.350 -0.004 0.000 0.282 201 T C -0.706 173.858 174.700 -0.226 0.000 0.990 201 T CA -0.638 61.336 62.100 -0.210 0.000 0.960 201 T CB 1.542 70.309 68.868 -0.168 0.000 0.948 201 T HN 0.330 nan 8.240 nan 0.000 0.438 202 L N 1.503 122.583 121.223 -0.240 0.000 2.465 202 L HA 0.665 5.003 4.340 -0.004 0.000 0.257 202 L C -0.585 176.015 176.870 -0.450 0.000 0.988 202 L CA -0.956 53.642 54.840 -0.403 0.000 0.827 202 L CB 2.754 44.470 42.059 -0.571 0.000 1.397 202 L HN 0.605 nan 8.230 nan 0.000 0.410 203 K N 1.442 121.518 120.400 -0.541 0.000 2.345 203 K HA 0.659 4.977 4.320 -0.004 0.000 0.255 203 K C -1.885 174.393 176.600 -0.536 0.000 0.934 203 K CA -0.444 55.605 56.287 -0.396 0.000 0.801 203 K CB 1.307 33.687 32.500 -0.201 0.000 1.137 203 K HN 0.367 nan 8.250 nan 0.000 0.424 204 F N 4.315 124.204 119.950 -0.101 0.000 2.482 204 F HA 0.463 4.987 4.527 -0.005 0.000 0.331 204 F C 0.179 175.979 175.800 0.000 0.000 1.115 204 F CA -1.077 56.901 58.000 -0.035 0.000 0.955 204 F CB 1.309 40.291 39.000 -0.031 0.000 1.136 204 F HN 0.149 nan 8.300 nan 0.000 0.452 205 I N 2.306 123.074 120.570 0.329 0.000 2.441 205 I HA 0.163 4.331 4.170 -0.004 0.000 0.295 205 I C -0.309 176.080 176.117 0.454 0.000 0.994 205 I CA -0.871 60.625 61.300 0.326 0.000 1.144 205 I CB 1.560 39.671 38.000 0.184 0.000 1.314 205 I HN 0.641 nan 8.210 nan 0.000 0.445 206 C N 6.528 126.124 119.300 0.495 0.000 2.289 206 C HA 0.245 4.703 4.460 -0.004 0.000 0.340 206 C C 1.801 176.909 174.990 0.197 0.000 1.152 206 C CA -0.221 58.986 59.018 0.315 0.000 1.650 206 C CB -1.171 26.674 27.740 0.174 0.000 2.203 206 C HN 0.959 nan 8.230 nan 0.000 0.511 207 T N 0.917 115.574 114.554 0.172 0.000 3.113 207 T HA -0.085 4.263 4.350 -0.004 0.000 0.263 207 T C 1.234 175.990 174.700 0.092 0.000 1.143 207 T CA 1.446 63.619 62.100 0.122 0.000 1.090 207 T CB -0.449 68.483 68.868 0.106 0.000 0.922 207 T HN 0.886 nan 8.240 nan 0.000 0.521 208 T N -2.514 112.098 114.554 0.096 0.000 3.092 208 T HA 0.617 4.964 4.350 -0.004 0.000 0.258 208 T C 1.265 176.000 174.700 0.059 0.000 1.031 208 T CA 0.295 62.440 62.100 0.075 0.000 0.925 208 T CB 0.023 68.942 68.868 0.086 0.000 1.036 208 T HN 0.803 nan 8.240 nan 0.000 0.544 209 G N 1.959 110.795 108.800 0.060 0.000 2.785 209 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.218 209 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.218 209 G C -0.686 174.229 174.900 0.024 0.000 1.251 209 G CA -0.371 44.754 45.100 0.041 0.000 1.129 209 G HN 0.675 nan 8.290 nan 0.000 0.573 210 K N 0.808 121.203 120.400 -0.009 0.000 2.339 210 K HA 0.549 4.866 4.320 -0.004 0.000 0.286 210 K C -0.051 176.477 176.600 -0.120 0.000 1.050 210 K CA -0.611 55.641 56.287 -0.058 0.000 0.956 210 K CB 0.849 33.306 32.500 -0.072 0.000 0.990 210 K HN 0.595 nan 8.250 nan 0.000 0.475 211 L N 7.646 128.733 121.223 -0.226 0.000 2.360 211 L HA 0.237 4.574 4.340 -0.004 0.000 0.276 211 L C -1.972 174.687 176.870 -0.352 0.000 1.121 211 L CA -1.375 53.190 54.840 -0.457 0.000 0.845 211 L CB 1.092 42.663 42.059 -0.814 0.000 1.143 211 L HN 0.675 nan 8.230 nan 0.000 0.452 212 P HA 0.052 nan 4.420 nan 0.000 0.255 212 P C -0.586 176.457 177.300 -0.430 0.000 1.248 212 P CA 0.318 63.260 63.100 -0.263 0.000 0.807 212 P CB 0.113 31.677 31.700 -0.226 0.000 1.150 213 V N -4.947 114.630 119.914 -0.561 0.000 3.001 213 V HA 0.754 4.872 4.120 -0.004 0.000 0.314 213 V C -3.139 172.701 176.094 -0.422 0.000 1.099 213 V CA -3.346 58.604 62.300 -0.583 0.000 0.989 213 V CB 1.791 33.286 31.823 -0.547 0.000 1.040 213 V HN -0.336 nan 8.190 nan 0.000 0.434 214 P HA 0.228 nan 4.420 nan 0.000 0.271 214 P C -0.117 177.117 177.300 -0.110 0.000 1.216 214 P CA 0.141 63.184 63.100 -0.096 0.000 0.776 214 P CB 0.462 32.123 31.700 -0.065 0.000 0.881 215 W N 3.893 125.197 121.300 0.006 0.000 2.318 215 W HA -0.151 4.506 4.660 -0.005 0.000 0.313 215 W C -0.633 175.862 176.519 -0.041 0.000 1.221 215 W CA 1.589 58.937 57.345 0.004 0.000 1.266 215 W CB -2.382 27.184 29.460 0.177 0.000 1.150 215 W HN 0.548 nan 8.180 nan 0.000 0.496 216 P HA -0.251 nan 4.420 nan 0.000 0.216 216 P C 1.627 178.942 177.300 0.024 0.000 1.154 216 P CA 3.132 66.260 63.100 0.047 0.000 0.865 216 P CB -0.671 31.006 31.700 -0.040 0.000 0.789 217 T N -3.580 110.896 114.554 -0.130 0.000 3.025 217 T HA -0.087 4.261 4.350 -0.004 0.000 0.270 217 T C 1.382 176.280 174.700 0.331 0.000 1.126 217 T CA 1.001 63.134 62.100 0.055 0.000 1.105 217 T CB -0.984 67.854 68.868 -0.051 0.000 0.884 217 T HN 0.087 nan 8.240 nan 0.000 0.522 218 L N -0.191 121.148 121.223 0.193 0.000 2.664 218 L HA 0.284 4.622 4.340 -0.004 0.000 0.233 218 L C 2.424 179.375 176.870 0.135 0.000 1.113 218 L CA -0.156 54.782 54.840 0.163 0.000 0.896 218 L CB 0.092 42.158 42.059 0.013 0.000 1.163 218 L HN 0.093 nan 8.230 nan 0.000 0.497 219 V N 0.741 120.751 119.914 0.159 0.000 2.282 219 V HA -0.333 3.784 4.120 -0.004 0.000 0.249 219 V C 2.789 178.974 176.094 0.153 0.000 1.057 219 V CA 2.839 65.207 62.300 0.115 0.000 1.032 219 V CB -0.947 30.956 31.823 0.135 0.000 0.645 219 V HN 0.678 nan 8.190 nan 0.000 0.447 220 T N -3.435 111.271 114.554 0.254 0.000 2.915 220 T HA -0.174 4.173 4.350 -0.004 0.000 0.269 220 T C 1.712 176.580 174.700 0.280 0.000 1.071 220 T CA 1.859 64.136 62.100 0.295 0.000 1.132 220 T CB -0.524 68.633 68.868 0.482 0.000 0.878 220 T HN 0.468 nan 8.240 nan 0.000 0.479 221 T N 1.774 116.480 114.554 0.253 0.000 2.851 221 T HA 0.294 4.642 4.350 -0.004 0.000 0.262 221 T C 0.968 175.754 174.700 0.144 0.000 1.043 221 T CA 0.306 62.527 62.100 0.202 0.000 1.140 221 T CB -0.330 68.644 68.868 0.176 0.000 0.872 221 T HN 0.294 nan 8.240 nan 0.000 0.446 227 Q N 0.401 120.153 119.800 -0.079 0.000 2.515 227 Q HA -0.037 4.301 4.340 -0.004 0.000 0.212 227 Q C 2.016 177.679 176.000 -0.561 0.000 0.970 227 Q CA 1.472 56.995 55.803 -0.467 0.000 0.941 227 Q CB 0.063 28.213 28.738 -0.980 0.000 0.998 227 Q HN 1.122 nan 8.270 nan 0.000 0.518 228 C N -1.499 117.643 119.300 -0.265 0.000 2.485 228 C HA 0.053 4.511 4.460 -0.004 0.000 0.283 228 C C 1.402 175.906 174.990 -0.810 0.000 1.478 228 C CA -0.380 58.403 59.018 -0.391 0.000 1.741 228 C CB -1.415 26.141 27.740 -0.306 0.000 1.675 228 C HN 0.232 nan 8.230 nan 0.000 0.573 229 F N 2.040 121.829 119.950 -0.269 0.000 2.693 229 F HA 0.243 4.768 4.527 -0.003 0.000 0.303 229 F C 1.375 177.112 175.800 -0.105 0.000 1.097 229 F CA -0.172 57.717 58.000 -0.185 0.000 1.330 229 F CB -0.264 38.700 39.000 -0.059 0.000 1.067 229 F HN 0.069 nan 8.300 nan 0.000 0.565 230 S N 0.625 116.343 115.700 0.029 0.000 2.592 230 S HA 0.229 4.697 4.470 -0.004 0.000 0.271 230 S C 0.369 175.035 174.600 0.110 0.000 1.326 230 S CA -0.732 57.501 58.200 0.054 0.000 1.024 230 S CB 1.035 64.246 63.200 0.019 0.000 0.921 230 S HN 0.216 nan 8.310 nan 0.000 0.527 231 R N 1.401 121.942 120.500 0.069 0.000 2.234 231 R HA 0.209 4.546 4.340 -0.004 0.000 0.324 231 R C -1.543 174.776 176.300 0.031 0.000 1.054 231 R CA -0.163 55.982 56.100 0.075 0.000 0.912 231 R CB 0.183 30.521 30.300 0.064 0.000 1.030 231 R HN 0.604 nan 8.270 nan 0.000 0.455 232 Y N 6.023 126.304 120.300 -0.033 0.000 2.328 232 Y HA 0.300 4.848 4.550 -0.004 0.000 0.337 232 Y C -1.707 174.149 175.900 -0.073 0.000 1.008 232 Y CA -2.311 55.751 58.100 -0.063 0.000 1.129 232 Y CB 1.347 39.768 38.460 -0.066 0.000 1.185 232 Y HN 0.579 nan 8.280 nan 0.000 0.476 233 P HA -0.005 nan 4.420 nan 0.000 0.271 233 P C 0.308 177.610 177.300 0.003 0.000 1.233 233 P CA 0.002 63.099 63.100 -0.006 0.000 0.789 233 P CB 0.959 32.646 31.700 -0.022 0.000 0.951 234 D N 0.186 120.633 120.400 0.079 0.000 2.126 234 D HA -0.221 4.416 4.640 -0.004 0.000 0.190 234 D C 1.639 177.989 176.300 0.082 0.000 1.001 234 D CA 1.670 55.719 54.000 0.082 0.000 0.841 234 D CB -0.742 40.120 40.800 0.102 0.000 0.949 234 D HN 0.630 nan 8.370 nan 0.000 0.446 235 H N -0.501 118.595 119.070 0.044 0.000 2.545 235 H HA 0.044 4.597 4.556 -0.004 0.000 0.282 235 H C 1.321 176.707 175.328 0.097 0.000 1.020 235 H CA 0.557 56.636 56.048 0.051 0.000 1.243 235 H CB -0.416 29.371 29.762 0.042 0.000 1.377 235 H HN 0.221 nan 8.280 nan 0.000 0.581 236 M N 0.547 119.983 119.600 -0.273 0.000 2.475 236 M HA 0.139 4.616 4.480 -0.004 0.000 0.283 236 M C 1.178 177.530 176.300 0.087 0.000 1.165 236 M CA -0.202 55.087 55.300 -0.019 0.000 0.976 236 M CB 0.642 33.131 32.600 -0.185 0.000 1.428 236 M HN -0.048 nan 8.290 nan 0.000 0.495 237 K N 1.088 121.476 120.400 -0.019 0.000 2.211 237 K HA -0.109 4.208 4.320 -0.004 0.000 0.203 237 K C 1.866 178.347 176.600 -0.198 0.000 1.050 237 K CA 0.959 57.195 56.287 -0.085 0.000 0.945 237 K CB -0.134 32.334 32.500 -0.054 0.000 0.732 237 K HN 0.529 nan 8.250 nan 0.000 0.451 238 Q N 0.327 119.967 119.800 -0.268 0.000 2.515 238 Q HA -0.130 4.208 4.340 -0.004 0.000 0.212 238 Q C 0.512 176.225 176.000 -0.479 0.000 0.970 238 Q CA 1.250 56.827 55.803 -0.376 0.000 0.941 238 Q CB -0.187 28.308 28.738 -0.403 0.000 0.998 238 Q HN 0.463 nan 8.270 nan 0.000 0.518 239 H N 0.088 119.040 119.070 -0.197 0.000 2.594 239 H HA 0.189 4.743 4.556 -0.004 0.000 0.279 239 H C -0.451 174.658 175.328 -0.365 0.000 1.042 239 H CA -0.164 55.752 56.048 -0.219 0.000 1.177 239 H CB 0.659 30.258 29.762 -0.272 0.000 1.524 239 H HN 0.222 nan 8.280 nan 0.000 0.537 240 D N 0.963 121.051 120.400 -0.520 0.000 2.524 240 D HA -0.047 4.590 4.640 -0.004 0.000 0.222 240 D C 1.073 177.171 176.300 -0.337 0.000 1.142 240 D CA -0.562 52.963 54.000 -0.791 0.000 0.973 240 D CB -0.394 39.788 40.800 -1.030 0.000 1.025 240 D HN 0.050 nan 8.370 nan 0.000 0.519 241 F N 3.213 122.914 119.950 -0.415 0.000 2.095 241 F HA -0.205 4.319 4.527 -0.004 0.000 0.298 241 F C 1.167 176.753 175.800 -0.356 0.000 1.104 241 F CA 1.567 59.307 58.000 -0.434 0.000 1.232 241 F CB -0.256 38.374 39.000 -0.617 0.000 0.987 241 F HN 0.223 nan 8.300 nan 0.000 0.475 242 F N 1.000 120.848 119.950 -0.170 0.000 2.069 242 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 242 F C 2.428 178.146 175.800 -0.136 0.000 1.113 242 F CA 1.873 59.775 58.000 -0.164 0.000 1.214 242 F CB -1.102 37.898 39.000 -0.001 0.000 0.978 242 F HN -0.149 nan 8.300 nan 0.000 0.474 243 K N 0.270 120.660 120.400 -0.016 0.000 2.097 243 K HA -0.136 4.181 4.320 -0.004 0.000 0.205 243 K C 2.341 178.950 176.600 0.015 0.000 1.050 243 K CA 1.503 57.795 56.287 0.009 0.000 0.938 243 K CB -0.499 31.945 32.500 -0.092 0.000 0.718 243 K HN 0.327 nan 8.250 nan 0.000 0.442 244 S N 1.109 116.720 115.700 -0.148 0.000 2.400 244 S HA -0.145 4.322 4.470 -0.004 0.000 0.232 244 S C 2.024 176.520 174.600 -0.172 0.000 1.025 244 S CA 1.185 59.285 58.200 -0.167 0.000 0.993 244 S CB -0.187 62.885 63.200 -0.213 0.000 0.808 244 S HN 0.286 nan 8.310 nan 0.000 0.478 245 A N 0.837 123.499 122.820 -0.263 0.000 2.251 245 A HA 0.444 4.762 4.320 -0.004 0.000 0.209 245 A C 0.852 178.444 177.584 0.012 0.000 1.187 245 A CA -0.079 51.858 52.037 -0.167 0.000 0.823 245 A CB -0.306 18.523 19.000 -0.286 0.000 0.846 245 A HN 0.487 nan 8.150 nan 0.000 0.486 246 M N 0.136 119.787 119.600 0.085 0.000 2.247 246 M HA 0.238 4.715 4.480 -0.004 0.000 0.326 246 M C -1.538 174.796 176.300 0.056 0.000 1.134 246 M CA -2.555 52.846 55.300 0.169 0.000 1.136 246 M CB 0.187 33.012 32.600 0.374 0.000 1.454 246 M HN -0.028 nan 8.290 nan 0.000 0.467 247 P HA -0.006 nan 4.420 nan 0.000 0.236 247 P C 0.385 177.775 177.300 0.151 0.000 1.177 247 P CA 0.965 64.142 63.100 0.130 0.000 0.773 247 P CB 0.276 31.930 31.700 -0.077 0.000 0.878 248 E N 0.411 120.655 120.200 0.075 0.000 2.106 248 E HA 0.172 4.520 4.350 -0.004 0.000 0.192 248 E C 1.368 178.001 176.600 0.054 0.000 0.984 248 E CA 1.131 57.567 56.400 0.059 0.000 0.806 248 E CB -0.715 29.010 29.700 0.042 0.000 0.750 248 E HN 0.323 nan 8.360 nan 0.000 0.458 249 G N -0.376 108.457 108.800 0.056 0.000 2.610 249 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.304 249 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.304 249 G C -1.049 173.902 174.900 0.086 0.000 1.309 249 G CA -0.518 44.577 45.100 -0.007 0.000 0.906 249 G HN 0.275 nan 8.290 nan 0.000 0.521 250 Y N -1.912 118.465 120.300 0.128 0.000 2.570 250 Y HA 0.834 5.381 4.550 -0.004 0.000 0.345 250 Y C 0.109 176.114 175.900 0.175 0.000 1.014 250 Y CA -2.132 56.081 58.100 0.189 0.000 1.063 250 Y CB 1.134 39.789 38.460 0.324 0.000 1.272 250 Y HN 0.573 nan 8.280 nan 0.000 0.477 251 I N 2.521 123.325 120.570 0.390 0.000 2.395 251 I HA 0.274 4.442 4.170 -0.004 0.000 0.289 251 I C -0.338 176.015 176.117 0.393 0.000 1.023 251 I CA -0.323 61.153 61.300 0.295 0.000 1.350 251 I CB 1.110 39.226 38.000 0.194 0.000 1.409 251 I HN 0.816 nan 8.210 nan 0.000 0.507 252 Q N 5.836 125.852 119.800 0.360 0.000 2.325 252 Q HA 0.435 4.772 4.340 -0.004 0.000 0.270 252 Q C -1.227 174.911 176.000 0.230 0.000 1.020 252 Q CA -0.505 55.503 55.803 0.342 0.000 0.785 252 Q CB 1.753 30.759 28.738 0.446 0.000 1.259 252 Q HN 0.618 nan 8.270 nan 0.000 0.452 253 E N 3.223 123.538 120.200 0.192 0.000 2.238 253 E HA 0.574 4.921 4.350 -0.004 0.000 0.267 253 E C -1.060 175.635 176.600 0.159 0.000 0.887 253 E CA -0.854 55.637 56.400 0.152 0.000 0.769 253 E CB 2.212 31.983 29.700 0.119 0.000 1.187 253 E HN 0.430 nan 8.360 nan 0.000 0.416 254 R N 0.846 121.429 120.500 0.139 0.000 2.698 254 R HA 0.466 4.804 4.340 -0.004 0.000 0.275 254 R C -1.217 175.127 176.300 0.074 0.000 1.001 254 R CA -0.727 55.452 56.100 0.132 0.000 0.896 254 R CB 2.521 32.909 30.300 0.146 0.000 1.218 254 R HN 0.418 nan 8.270 nan 0.000 0.462 255 T N 2.925 117.515 114.554 0.060 0.000 2.807 255 T HA 0.534 4.882 4.350 -0.004 0.000 0.279 255 T C -0.079 174.500 174.700 -0.201 0.000 0.993 255 T CA -0.508 61.536 62.100 -0.093 0.000 0.970 255 T CB 1.093 69.891 68.868 -0.116 0.000 0.950 255 T HN 0.316 nan 8.240 nan 0.000 0.441 256 I N 3.475 123.815 120.570 -0.384 0.000 2.382 256 I HA 0.398 4.566 4.170 -0.004 0.000 0.286 256 I C -1.016 174.736 176.117 -0.608 0.000 1.002 256 I CA -0.787 60.170 61.300 -0.571 0.000 1.135 256 I CB 1.070 38.639 38.000 -0.719 0.000 1.288 256 I HN 0.523 nan 8.210 nan 0.000 0.448 257 F N 5.921 125.680 119.950 -0.318 0.000 2.391 257 F HA 0.408 4.932 4.527 -0.004 0.000 0.359 257 F C -0.080 175.532 175.800 -0.314 0.000 1.122 257 F CA -0.503 57.388 58.000 -0.181 0.000 1.120 257 F CB 0.516 39.511 39.000 -0.008 0.000 1.142 257 F HN 0.217 nan 8.300 nan 0.000 0.483 258 F N 3.100 123.070 119.950 0.034 0.000 2.413 258 F HA 0.235 4.760 4.527 -0.004 0.000 0.359 258 F C 0.752 176.593 175.800 0.067 0.000 1.122 258 F CA -0.790 57.234 58.000 0.040 0.000 1.160 258 F CB 0.601 39.609 39.000 0.013 0.000 1.146 258 F HN 0.368 nan 8.300 nan 0.000 0.514 259 K N 3.863 124.405 120.400 0.235 0.000 2.489 259 K HA -0.062 4.255 4.320 -0.004 0.000 0.278 259 K C 0.209 176.891 176.600 0.137 0.000 1.000 259 K CA 0.319 56.718 56.287 0.187 0.000 1.012 259 K CB 0.256 32.878 32.500 0.204 0.000 0.903 259 K HN 0.748 nan 8.250 nan 0.000 0.485 260 D N 1.419 121.871 120.400 0.086 0.000 3.012 260 D HA -0.209 4.428 4.640 -0.004 0.000 0.222 260 D C -0.342 175.976 176.300 0.031 0.000 1.167 260 D CA 1.301 55.331 54.000 0.051 0.000 0.854 260 D CB -0.532 40.300 40.800 0.053 0.000 1.107 260 D HN 0.693 nan 8.370 nan 0.000 0.421 261 D N -1.907 118.501 120.400 0.012 0.000 3.057 261 D HA 0.516 5.154 4.640 -0.004 0.000 0.328 261 D C 0.600 176.715 176.300 -0.308 0.000 1.317 261 D CA 0.211 54.152 54.000 -0.098 0.000 0.973 261 D CB 0.852 41.648 40.800 -0.007 0.000 1.424 261 D HN 0.003 nan 8.370 nan 0.000 0.569 262 G N -0.678 107.542 108.800 -0.967 0.000 2.508 262 G HA2 0.480 4.437 3.960 -0.004 0.000 0.278 262 G HA3 0.480 4.437 3.960 -0.004 0.000 0.278 262 G C -0.441 173.946 174.900 -0.854 0.000 1.389 262 G CA -0.229 44.062 45.100 -1.348 0.000 1.050 262 G HN 0.622 nan 8.290 nan 0.000 0.522 263 N N -2.832 115.603 118.700 -0.441 0.000 2.262 263 N HA 0.473 5.210 4.740 -0.004 0.000 0.295 263 N C -1.837 173.901 175.510 0.380 0.000 1.161 263 N CA -0.844 52.174 53.050 -0.055 0.000 0.767 263 N CB 1.581 39.822 38.487 -0.410 0.000 1.499 263 N HN 0.312 nan 8.380 nan 0.000 0.476 264 Y N -0.173 120.257 120.300 0.217 0.000 2.342 264 Y HA 0.467 5.014 4.550 -0.004 0.000 0.334 264 Y C 0.202 176.095 175.900 -0.011 0.000 1.067 264 Y CA -1.154 57.044 58.100 0.163 0.000 1.128 264 Y CB 1.408 39.988 38.460 0.200 0.000 1.200 264 Y HN 0.584 nan 8.280 nan 0.000 0.464 265 K N 2.283 122.776 120.400 0.154 0.000 2.265 265 K HA 0.519 4.836 4.320 -0.004 0.000 0.267 265 K C -0.733 175.908 176.600 0.067 0.000 0.994 265 K CA -0.396 55.929 56.287 0.064 0.000 0.860 265 K CB 0.770 33.288 32.500 0.030 0.000 1.099 265 K HN 0.822 nan 8.250 nan 0.000 0.448 266 T N 1.169 115.769 114.554 0.076 0.000 2.887 266 T HA 0.504 4.851 4.350 -0.004 0.000 0.288 266 T C -0.658 174.091 174.700 0.081 0.000 1.021 266 T CA -1.002 61.142 62.100 0.074 0.000 1.000 266 T CB 1.643 70.574 68.868 0.106 0.000 1.034 266 T HN 0.626 nan 8.240 nan 0.000 0.467 267 R N 1.056 121.597 120.500 0.069 0.000 2.574 267 R HA 0.702 5.040 4.340 -0.004 0.000 0.288 267 R C -1.745 174.606 176.300 0.085 0.000 1.004 267 R CA -0.680 55.470 56.100 0.083 0.000 0.895 267 R CB 1.800 32.138 30.300 0.062 0.000 1.191 267 R HN 1.014 nan 8.270 nan 0.000 0.444 268 A N 3.568 126.457 122.820 0.116 0.000 2.449 268 A HA 0.471 4.789 4.320 -0.004 0.000 0.302 268 A C -1.258 176.390 177.584 0.107 0.000 1.048 268 A CA -0.764 51.339 52.037 0.110 0.000 0.708 268 A CB 1.774 20.858 19.000 0.139 0.000 1.274 268 A HN 0.741 nan 8.150 nan 0.000 0.410 269 E N 1.131 121.369 120.200 0.062 0.000 2.133 269 E HA 0.476 4.823 4.350 -0.004 0.000 0.274 269 E C -1.257 175.319 176.600 -0.039 0.000 0.930 269 E CA -0.585 55.830 56.400 0.025 0.000 0.770 269 E CB 2.074 31.787 29.700 0.022 0.000 1.104 269 E HN 0.329 nan 8.360 nan 0.000 0.403 270 V N 4.755 124.568 119.914 -0.168 0.000 2.350 270 V HA 0.351 4.468 4.120 -0.004 0.000 0.285 270 V C -0.163 175.729 176.094 -0.337 0.000 1.014 270 V CA -0.539 61.574 62.300 -0.312 0.000 0.831 270 V CB 0.726 32.203 31.823 -0.576 0.000 1.000 270 V HN 0.663 nan 8.190 nan 0.000 0.433 271 K N 3.215 123.497 120.400 -0.196 0.000 2.579 271 K HA 0.625 4.942 4.320 -0.004 0.000 0.284 271 K C -1.377 175.141 176.600 -0.137 0.000 0.990 271 K CA -0.944 55.274 56.287 -0.115 0.000 0.880 271 K CB 1.486 33.971 32.500 -0.025 0.000 1.488 271 K HN 0.156 nan 8.250 nan 0.000 0.425 272 F N 1.631 121.556 119.950 -0.042 0.000 2.484 272 F HA 0.186 4.711 4.527 -0.004 0.000 0.360 272 F C 0.068 175.854 175.800 -0.024 0.000 1.101 272 F CA 0.551 58.527 58.000 -0.039 0.000 1.251 272 F CB 0.999 39.957 39.000 -0.071 0.000 1.132 272 F HN 0.437 nan 8.300 nan 0.000 0.570 273 E N 2.137 122.432 120.200 0.158 0.000 2.235 273 E HA 0.441 4.789 4.350 -0.004 0.000 0.252 273 E C 0.576 177.248 176.600 0.121 0.000 0.886 273 E CA -0.212 56.252 56.400 0.107 0.000 0.767 273 E CB 1.431 31.163 29.700 0.053 0.000 1.205 273 E HN 0.815 nan 8.360 nan 0.000 0.421 274 G N 4.008 112.869 108.800 0.101 0.000 2.629 274 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.313 274 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.313 274 G C 0.426 175.405 174.900 0.133 0.000 1.217 274 G CA 0.574 45.719 45.100 0.076 0.000 0.994 274 G HN 0.617 nan 8.290 nan 0.000 0.549 275 D N 1.187 121.666 120.400 0.130 0.000 2.369 275 D HA 0.256 4.893 4.640 -0.004 0.000 0.211 275 D C 0.764 177.227 176.300 0.272 0.000 1.077 275 D CA 0.894 54.998 54.000 0.173 0.000 0.842 275 D CB 0.315 41.159 40.800 0.074 0.000 0.947 275 D HN 0.341 nan 8.370 nan 0.000 0.509 276 T N 1.799 116.472 114.554 0.199 0.000 2.799 276 T HA 0.208 4.555 4.350 -0.004 0.000 0.286 276 T C 0.146 174.783 174.700 -0.104 0.000 0.973 276 T CA -0.622 61.526 62.100 0.080 0.000 1.035 276 T CB 1.981 70.872 68.868 0.039 0.000 0.932 276 T HN -0.075 nan 8.240 nan 0.000 0.469 277 L N 5.473 126.517 121.223 -0.298 0.000 2.361 277 L HA 0.387 4.725 4.340 -0.004 0.000 0.278 277 L C -0.766 176.010 176.870 -0.157 0.000 1.113 277 L CA 0.058 54.599 54.840 -0.499 0.000 0.849 277 L CB 0.116 41.995 42.059 -0.299 0.000 1.155 277 L HN 0.412 nan 8.230 nan 0.000 0.452 278 V N 4.888 124.715 119.914 -0.146 0.000 2.513 278 V HA 0.410 4.527 4.120 -0.004 0.000 0.299 278 V C -0.094 175.984 176.094 -0.027 0.000 1.035 278 V CA -0.961 61.313 62.300 -0.044 0.000 0.889 278 V CB 1.888 33.697 31.823 -0.022 0.000 0.988 278 V HN 0.802 nan 8.190 nan 0.000 0.440 279 N N 3.444 122.162 118.700 0.030 0.000 2.479 279 N HA 0.409 5.147 4.740 -0.004 0.000 0.261 279 N C -0.729 174.820 175.510 0.065 0.000 0.979 279 N CA -0.519 52.562 53.050 0.051 0.000 0.930 279 N CB 1.121 39.671 38.487 0.104 0.000 1.172 279 N HN 0.636 nan 8.380 nan 0.000 0.499 280 R N 3.411 123.939 120.500 0.047 0.000 2.343 280 R HA 0.563 4.900 4.340 -0.004 0.000 0.320 280 R C -0.579 175.752 176.300 0.052 0.000 0.956 280 R CA -0.611 55.518 56.100 0.049 0.000 0.836 280 R CB 1.120 31.440 30.300 0.033 0.000 1.151 280 R HN 0.517 nan 8.270 nan 0.000 0.450 281 I N 1.725 122.325 120.570 0.050 0.000 2.608 281 I HA 0.262 4.429 4.170 -0.004 0.000 0.295 281 I C -0.132 175.989 176.117 0.006 0.000 1.049 281 I CA -0.769 60.558 61.300 0.044 0.000 1.063 281 I CB 2.229 40.265 38.000 0.061 0.000 1.248 281 I HN 0.563 nan 8.210 nan 0.000 0.424 282 E N 6.624 126.821 120.200 -0.005 0.000 2.212 282 E HA 0.744 5.092 4.350 -0.004 0.000 0.268 282 E C -1.552 175.011 176.600 -0.061 0.000 0.902 282 E CA -0.908 55.462 56.400 -0.051 0.000 0.779 282 E CB 3.104 32.779 29.700 -0.042 0.000 1.172 282 E HN 0.607 nan 8.360 nan 0.000 0.409 283 L N 1.897 123.039 121.223 -0.135 0.000 2.410 283 L HA 0.569 4.906 4.340 -0.004 0.000 0.270 283 L C -1.479 175.281 176.870 -0.183 0.000 0.983 283 L CA -0.706 54.044 54.840 -0.150 0.000 0.822 283 L CB 1.873 43.803 42.059 -0.215 0.000 1.285 283 L HN 0.652 nan 8.230 nan 0.000 0.409 284 K N 3.320 123.667 120.400 -0.089 0.000 2.463 284 K HA 0.667 4.984 4.320 -0.004 0.000 0.255 284 K C -0.723 175.922 176.600 0.074 0.000 0.942 284 K CA -0.568 55.694 56.287 -0.042 0.000 0.814 284 K CB 1.875 34.369 32.500 -0.010 0.000 1.122 284 K HN 0.813 nan 8.250 nan 0.000 0.425 285 G N 4.836 113.706 108.800 0.115 0.000 2.415 285 G HA2 0.626 4.584 3.960 -0.004 0.000 0.327 285 G HA3 0.626 4.584 3.960 -0.004 0.000 0.327 285 G C -0.481 174.645 174.900 0.377 0.000 1.182 285 G CA -0.728 44.615 45.100 0.405 0.000 0.924 285 G HN 0.679 nan 8.290 nan 0.000 0.470 286 I N -1.446 119.375 120.570 0.419 0.000 3.239 286 I HA 0.663 4.831 4.170 -0.004 0.000 0.314 286 I C -0.480 175.724 176.117 0.145 0.000 1.126 286 I CA -1.026 60.429 61.300 0.258 0.000 0.973 286 I CB 2.516 40.586 38.000 0.117 0.000 1.252 286 I HN 0.446 nan 8.210 nan 0.000 0.463 287 D N 0.105 120.549 120.400 0.074 0.000 3.059 287 D HA -0.219 4.418 4.640 -0.004 0.000 0.220 287 D C -0.518 175.713 176.300 -0.115 0.000 1.169 287 D CA 1.266 55.243 54.000 -0.038 0.000 0.902 287 D CB -1.681 39.061 40.800 -0.096 0.000 1.116 287 D HN 0.440 nan 8.370 nan 0.000 0.417 288 F N 0.944 120.921 119.950 0.045 0.000 2.418 288 F HA 0.208 4.733 4.527 -0.004 0.000 0.341 288 F C 1.665 177.475 175.800 0.016 0.000 1.120 288 F CA -0.020 57.992 58.000 0.020 0.000 1.232 288 F CB 0.676 39.679 39.000 0.004 0.000 1.175 288 F HN -0.386 nan 8.300 nan 0.000 0.569 289 K N 2.984 123.480 120.400 0.160 0.000 2.234 289 K HA 0.120 4.438 4.320 -0.004 0.000 0.282 289 K C 0.538 177.193 176.600 0.092 0.000 1.039 289 K CA -0.533 55.812 56.287 0.096 0.000 0.928 289 K CB 1.139 33.671 32.500 0.054 0.000 1.039 289 K HN 0.578 nan 8.250 nan 0.000 0.470 290 E N 1.740 121.984 120.200 0.072 0.000 2.347 290 E HA -0.154 4.193 4.350 -0.004 0.000 0.196 290 E C 0.751 177.356 176.600 0.008 0.000 1.008 290 E CA 1.043 57.469 56.400 0.043 0.000 0.852 290 E CB 0.113 29.851 29.700 0.064 0.000 0.783 290 E HN 0.664 nan 8.360 nan 0.000 0.505 291 D N 0.103 120.514 120.400 0.018 0.000 2.369 291 D HA 0.048 4.685 4.640 -0.004 0.000 0.211 291 D C 0.992 177.296 176.300 0.006 0.000 1.077 291 D CA -0.078 53.927 54.000 0.009 0.000 0.842 291 D CB 0.121 40.930 40.800 0.016 0.000 0.947 291 D HN -0.085 nan 8.370 nan 0.000 0.509 292 G N 0.794 109.601 108.800 0.012 0.000 2.611 292 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.273 292 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.273 292 G C 0.916 175.807 174.900 -0.016 0.000 1.305 292 G CA -0.423 44.687 45.100 0.016 0.000 1.010 292 G HN -0.047 nan 8.290 nan 0.000 0.509 293 N N -0.758 117.937 118.700 -0.007 0.000 2.223 293 N HA -0.097 4.641 4.740 -0.004 0.000 0.185 293 N C 2.067 177.504 175.510 -0.122 0.000 1.016 293 N CA 0.764 53.794 53.050 -0.032 0.000 0.863 293 N CB -0.115 38.380 38.487 0.012 0.000 0.983 293 N HN 0.378 nan 8.380 nan 0.000 0.429 294 I N 0.920 121.388 120.570 -0.171 0.000 2.201 294 I HA -0.098 4.069 4.170 -0.004 0.000 0.233 294 I C 2.231 178.067 176.117 -0.469 0.000 1.067 294 I CA 0.603 61.693 61.300 -0.351 0.000 1.354 294 I CB -0.615 37.109 38.000 -0.459 0.000 1.108 294 I HN -0.036 nan 8.210 nan 0.000 0.411 295 L N 0.344 121.348 121.223 -0.365 0.000 2.187 295 L HA -0.135 4.202 4.340 -0.004 0.000 0.213 295 L C 2.105 178.759 176.870 -0.360 0.000 1.100 295 L CA 1.316 55.916 54.840 -0.401 0.000 0.765 295 L CB -1.017 40.912 42.059 -0.217 0.000 0.904 295 L HN 0.458 nan 8.230 nan 0.000 0.437 296 G N -2.836 105.828 108.800 -0.227 0.000 3.088 296 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.212 296 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.212 296 G C 0.273 175.148 174.900 -0.041 0.000 1.173 296 G CA -0.318 44.721 45.100 -0.103 0.000 0.779 296 G HN 0.524 nan 8.290 nan 0.000 0.540 297 H N -0.118 118.892 119.070 -0.099 0.000 2.496 297 H HA -0.120 4.434 4.556 -0.003 0.000 0.323 297 H C 0.606 175.907 175.328 -0.046 0.000 1.054 297 H CA 1.245 57.241 56.048 -0.087 0.000 1.095 297 H CB -0.987 28.720 29.762 -0.092 0.000 1.595 297 H HN 0.480 nan 8.280 nan 0.000 0.388 298 K N 0.814 121.231 120.400 0.028 0.000 2.414 298 K HA 0.285 4.603 4.320 -0.004 0.000 0.204 298 K C 0.607 177.232 176.600 0.042 0.000 1.026 298 K CA -0.058 56.250 56.287 0.036 0.000 1.108 298 K CB 1.119 33.631 32.500 0.021 0.000 0.855 298 K HN 0.168 nan 8.250 nan 0.000 0.517 299 L N 1.850 123.099 121.223 0.043 0.000 2.275 299 L HA 0.259 4.596 4.340 -0.004 0.000 0.288 299 L C 0.329 177.252 176.870 0.089 0.000 1.046 299 L CA -0.665 54.208 54.840 0.055 0.000 0.805 299 L CB 1.166 43.232 42.059 0.012 0.000 1.193 299 L HN 0.143 nan 8.230 nan 0.000 0.426 300 E N 1.120 121.375 120.200 0.090 0.000 2.608 300 E HA -0.186 4.162 4.350 -0.004 0.000 0.259 300 E C -0.008 176.674 176.600 0.136 0.000 0.951 300 E CA 0.555 57.018 56.400 0.105 0.000 0.945 300 E CB 0.536 30.283 29.700 0.079 0.000 0.916 300 E HN 0.441 nan 8.360 nan 0.000 0.477 301 Y N 4.529 124.855 120.300 0.043 0.000 2.201 301 Y HA 0.039 4.587 4.550 -0.003 0.000 0.292 301 Y C 0.726 176.649 175.900 0.039 0.000 1.119 301 Y CA 0.696 58.823 58.100 0.046 0.000 1.127 301 Y CB 0.421 38.900 38.460 0.031 0.000 1.019 301 Y HN 0.433 nan 8.280 nan 0.000 0.514 302 N N 1.608 120.392 118.700 0.141 0.000 2.420 302 N HA 0.021 4.759 4.740 -0.004 0.000 0.262 302 N C -0.851 174.657 175.510 -0.003 0.000 1.144 302 N CA 0.318 53.410 53.050 0.071 0.000 0.952 302 N CB 0.788 39.358 38.487 0.138 0.000 1.081 302 N HN 0.162 nan 8.380 nan 0.000 0.480 303 T N 3.491 118.012 114.554 -0.056 0.000 2.666 303 T HA -0.082 4.265 4.350 -0.004 0.000 0.265 303 T C 0.991 175.691 174.700 0.001 0.000 1.009 303 T CA 0.234 62.315 62.100 -0.033 0.000 1.238 303 T CB -0.231 68.615 68.868 -0.037 0.000 0.969 303 T HN 0.186 nan 8.240 nan 0.000 0.515 304 R N 3.741 124.247 120.500 0.009 0.000 2.723 304 R HA -0.019 4.319 4.340 -0.004 0.000 0.358 304 R C 0.615 176.926 176.300 0.018 0.000 0.966 304 R CA 0.272 56.383 56.100 0.019 0.000 1.022 304 R CB -0.357 29.957 30.300 0.022 0.000 0.945 304 R HN 0.784 nan 8.270 nan 0.000 0.420 305 D N 0.267 120.679 120.400 0.020 0.000 7.980 305 D HA -0.252 4.386 4.640 -0.004 0.000 0.340 305 D C -0.346 175.963 176.300 0.015 0.000 2.772 305 D CA 1.043 55.054 54.000 0.018 0.000 1.761 305 D CB 0.432 41.243 40.800 0.019 0.000 1.180 305 D HN 0.543 nan 8.370 nan 0.000 1.248 306 Q N -0.880 118.928 119.800 0.013 0.000 2.386 306 Q HA 0.667 5.005 4.340 -0.004 0.000 0.172 306 Q C -0.466 175.543 176.000 0.015 0.000 1.009 306 Q CA -0.735 55.075 55.803 0.010 0.000 1.039 306 Q CB 0.527 29.268 28.738 0.004 0.000 1.544 306 Q HN 0.551 nan 8.270 nan 0.000 0.515 307 L N 1.415 122.646 121.223 0.012 0.000 2.333 307 L HA 0.359 4.696 4.340 -0.004 0.000 0.280 307 L C -0.269 176.596 176.870 -0.007 0.000 1.004 307 L CA -0.728 54.119 54.840 0.012 0.000 0.820 307 L CB 1.917 43.999 42.059 0.039 0.000 1.247 307 L HN 0.699 nan 8.230 nan 0.000 0.416 308 T N 0.122 114.661 114.554 -0.024 0.000 2.906 308 T HA -0.034 4.313 4.350 -0.004 0.000 0.320 308 T C 1.050 175.731 174.700 -0.032 0.000 1.088 308 T CA -0.500 61.584 62.100 -0.028 0.000 1.120 308 T CB 1.166 70.013 68.868 -0.036 0.000 1.000 308 T HN 0.490 nan 8.240 nan 0.000 0.550 309 E N 0.577 120.766 120.200 -0.018 0.000 2.204 309 E HA -0.105 4.242 4.350 -0.004 0.000 0.195 309 E C 2.045 178.632 176.600 -0.021 0.000 0.990 309 E CA 0.952 57.346 56.400 -0.010 0.000 0.821 309 E CB -0.096 29.604 29.700 -0.000 0.000 0.750 309 E HN 0.731 nan 8.360 nan 0.000 0.477 310 E N -0.178 120.001 120.200 -0.034 0.000 2.072 310 E HA -0.153 4.194 4.350 -0.004 0.000 0.190 310 E C 1.898 178.441 176.600 -0.096 0.000 0.982 310 E CA 0.716 57.091 56.400 -0.041 0.000 0.803 310 E CB 0.128 29.809 29.700 -0.030 0.000 0.755 310 E HN 0.364 nan 8.360 nan 0.000 0.453 311 Q N 0.179 119.885 119.800 -0.155 0.000 2.049 311 Q HA -0.105 4.232 4.340 -0.004 0.000 0.198 311 Q C 2.310 177.996 176.000 -0.523 0.000 0.971 311 Q CA 0.981 56.564 55.803 -0.366 0.000 0.833 311 Q CB -0.035 28.503 28.738 -0.334 0.000 0.896 311 Q HN 0.295 nan 8.270 nan 0.000 0.434 312 I N 0.975 121.414 120.570 -0.219 0.000 2.194 312 I HA -0.329 3.838 4.170 -0.004 0.000 0.246 312 I C 2.406 178.545 176.117 0.036 0.000 1.093 312 I CA 1.175 62.456 61.300 -0.032 0.000 1.355 312 I CB -0.381 37.645 38.000 0.044 0.000 1.046 312 I HN 0.182 nan 8.210 nan 0.000 0.413 313 A N 0.151 122.975 122.820 0.007 0.000 1.972 313 A HA -0.220 4.097 4.320 -0.004 0.000 0.219 313 A C 2.192 179.821 177.584 0.074 0.000 1.169 313 A CA 1.677 53.750 52.037 0.059 0.000 0.635 313 A CB -0.526 18.494 19.000 0.034 0.000 0.810 313 A HN 0.482 nan 8.150 nan 0.000 0.446 314 E N -0.878 119.308 120.200 -0.024 0.000 2.072 314 E HA -0.113 4.234 4.350 -0.004 0.000 0.191 314 E C 1.642 178.355 176.600 0.189 0.000 0.985 314 E CA 1.099 57.531 56.400 0.053 0.000 0.801 314 E CB -0.307 29.392 29.700 -0.001 0.000 0.750 314 E HN 0.801 nan 8.360 nan 0.000 0.452 315 F N 1.301 121.321 119.950 0.118 0.000 2.293 315 F HA -0.126 4.398 4.527 -0.004 0.000 0.300 315 F C 2.524 178.598 175.800 0.456 0.000 1.086 315 F CA 0.377 58.503 58.000 0.211 0.000 1.375 315 F CB 0.018 39.073 39.000 0.091 0.000 1.045 315 F HN -0.084 nan 8.300 nan 0.000 0.516 316 K N 0.876 121.595 120.400 0.532 0.000 2.097 316 K HA -0.185 4.132 4.320 -0.004 0.000 0.205 316 K C 1.908 178.735 176.600 0.377 0.000 1.050 316 K CA 1.231 57.808 56.287 0.483 0.000 0.938 316 K CB -0.127 32.560 32.500 0.311 0.000 0.718 316 K HN 0.287 nan 8.250 nan 0.000 0.442 317 E N -0.173 120.213 120.200 0.309 0.000 2.077 317 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 317 E C 1.847 178.614 176.600 0.279 0.000 0.989 317 E CA 0.961 57.505 56.400 0.240 0.000 0.800 317 E CB -0.023 29.797 29.700 0.200 0.000 0.746 317 E HN 0.371 nan 8.360 nan 0.000 0.452 318 A N 0.904 123.971 122.820 0.411 0.000 1.877 318 A HA -0.213 4.104 4.320 -0.004 0.000 0.216 318 A C 1.973 179.819 177.584 0.437 0.000 1.186 318 A CA 1.317 53.642 52.037 0.481 0.000 0.620 318 A CB -0.962 18.462 19.000 0.707 0.000 0.822 318 A HN 0.430 nan 8.150 nan 0.000 0.443 319 F N 1.667 121.705 119.950 0.145 0.000 2.111 319 F HA -0.263 4.261 4.527 -0.004 0.000 0.300 319 F C 2.464 178.235 175.800 -0.049 0.000 1.088 319 F CA 2.111 59.904 58.000 -0.344 0.000 1.243 319 F CB -0.350 38.434 39.000 -0.360 0.000 0.996 319 F HN 0.202 nan 8.300 nan 0.000 0.483 320 S N 0.197 115.930 115.700 0.055 0.000 2.447 320 S HA -0.123 4.344 4.470 -0.004 0.000 0.233 320 S C 1.806 176.346 174.600 -0.102 0.000 1.006 320 S CA 0.842 59.016 58.200 -0.043 0.000 0.957 320 S CB -0.425 62.804 63.200 0.048 0.000 0.773 320 S HN 0.255 nan 8.310 nan 0.000 0.507 321 L N 0.542 121.717 121.223 -0.080 0.000 2.083 321 L HA 0.054 4.391 4.340 -0.004 0.000 0.209 321 L C 1.667 178.343 176.870 -0.323 0.000 1.083 321 L CA 1.656 56.373 54.840 -0.206 0.000 0.752 321 L CB -0.867 41.029 42.059 -0.272 0.000 0.899 321 L HN 0.278 nan 8.230 nan 0.000 0.433 322 F N -0.936 118.873 119.950 -0.235 0.000 2.187 322 F HA -0.047 4.477 4.527 -0.004 0.000 0.295 322 F C 1.286 176.884 175.800 -0.338 0.000 1.091 322 F CA 0.628 58.468 58.000 -0.266 0.000 1.308 322 F CB -0.368 38.441 39.000 -0.318 0.000 1.030 322 F HN 0.010 nan 8.300 nan 0.000 0.487 323 D N 0.786 120.983 120.400 -0.338 0.000 2.608 323 D HA 0.039 4.676 4.640 -0.004 0.000 0.224 323 D C 1.036 177.232 176.300 -0.174 0.000 1.123 323 D CA 0.206 53.993 54.000 -0.355 0.000 1.030 323 D CB -0.131 40.272 40.800 -0.662 0.000 1.093 323 D HN 0.084 nan 8.370 nan 0.000 0.497 324 K N 0.647 120.977 120.400 -0.117 0.000 2.288 324 K HA -0.087 4.231 4.320 -0.004 0.000 0.201 324 K C 0.837 177.402 176.600 -0.060 0.000 1.048 324 K CA 0.961 57.197 56.287 -0.085 0.000 0.956 324 K CB 0.278 32.732 32.500 -0.076 0.000 0.746 324 K HN 0.435 nan 8.250 nan 0.000 0.461 325 D N -0.849 119.520 120.400 -0.051 0.000 2.349 325 D HA 0.019 4.656 4.640 -0.004 0.000 0.214 325 D C 0.952 177.238 176.300 -0.023 0.000 1.063 325 D CA 0.485 54.466 54.000 -0.031 0.000 0.847 325 D CB 0.121 40.909 40.800 -0.021 0.000 0.933 325 D HN 0.147 nan 8.370 nan 0.000 0.513 326 G N 2.048 110.831 108.800 -0.029 0.000 2.198 326 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.260 326 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.260 326 G C 0.470 175.379 174.900 0.015 0.000 1.025 326 G CA 0.538 45.634 45.100 -0.007 0.000 0.769 326 G HN 0.577 nan 8.290 nan 0.000 0.507 327 D N -0.436 119.980 120.400 0.026 0.000 2.340 327 D HA 0.336 4.974 4.640 -0.004 0.000 0.217 327 D C 1.703 178.054 176.300 0.087 0.000 1.081 327 D CA 0.482 54.507 54.000 0.041 0.000 0.842 327 D CB -0.508 40.310 40.800 0.030 0.000 0.934 327 D HN 1.504 nan 8.370 nan 0.000 0.511 328 G N -0.592 108.304 108.800 0.160 0.000 2.159 328 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.256 328 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.256 328 G C 0.249 175.406 174.900 0.428 0.000 0.977 328 G CA 0.547 45.807 45.100 0.267 0.000 0.652 328 G HN 0.718 nan 8.290 nan 0.000 0.531 329 T N -0.407 114.339 114.554 0.319 0.000 2.900 329 T HA 0.634 4.981 4.350 -0.004 0.000 0.303 329 T C -0.702 174.060 174.700 0.104 0.000 1.142 329 T CA -0.569 61.695 62.100 0.273 0.000 1.007 329 T CB 1.232 70.199 68.868 0.166 0.000 1.156 329 T HN 0.477 nan 8.240 nan 0.000 0.490 330 I N 4.278 124.893 120.570 0.076 0.000 2.312 330 I HA 0.317 4.484 4.170 -0.004 0.000 0.290 330 I C 1.123 177.255 176.117 0.025 0.000 1.008 330 I CA -0.669 60.619 61.300 -0.020 0.000 1.226 330 I CB 1.749 39.703 38.000 -0.077 0.000 1.371 330 I HN 0.717 nan 8.210 nan 0.000 0.468 331 T N 0.237 114.802 114.554 0.019 0.000 2.847 331 T HA 0.139 4.486 4.350 -0.004 0.000 0.279 331 T C 1.469 176.190 174.700 0.035 0.000 0.984 331 T CA -0.073 62.045 62.100 0.029 0.000 0.988 331 T CB 1.242 70.124 68.868 0.022 0.000 1.040 331 T HN 0.732 nan 8.240 nan 0.000 0.528 332 T N -1.045 113.529 114.554 0.034 0.000 2.684 332 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 332 T C 1.855 176.577 174.700 0.036 0.000 1.036 332 T CA 1.476 63.598 62.100 0.037 0.000 1.148 332 T CB -0.596 68.291 68.868 0.032 0.000 0.863 332 T HN 0.728 nan 8.240 nan 0.000 0.436 333 K N 1.361 121.777 120.400 0.027 0.000 2.103 333 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 333 K C 2.354 178.968 176.600 0.023 0.000 1.048 333 K CA 1.732 58.031 56.287 0.020 0.000 0.930 333 K CB -0.219 32.288 32.500 0.012 0.000 0.716 333 K HN 0.582 nan 8.250 nan 0.000 0.444 334 E N 0.046 120.262 120.200 0.027 0.000 2.072 334 E HA -0.168 4.179 4.350 -0.004 0.000 0.191 334 E C 1.939 178.589 176.600 0.084 0.000 0.985 334 E CA 1.010 57.429 56.400 0.031 0.000 0.801 334 E CB -0.106 29.603 29.700 0.014 0.000 0.750 334 E HN 0.223 nan 8.360 nan 0.000 0.452 335 L N 0.839 122.131 121.223 0.114 0.000 2.046 335 L HA -0.069 4.268 4.340 -0.004 0.000 0.208 335 L C 2.142 179.090 176.870 0.130 0.000 1.077 335 L CA 2.235 57.187 54.840 0.186 0.000 0.747 335 L CB -0.992 41.143 42.059 0.127 0.000 0.896 335 L HN 0.096 nan 8.230 nan 0.000 0.432 336 G N -1.553 107.290 108.800 0.073 0.000 2.491 336 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.218 336 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.218 336 G C 1.417 176.332 174.900 0.025 0.000 1.180 336 G CA 1.477 46.604 45.100 0.044 0.000 0.774 336 G HN 0.445 nan 8.290 nan 0.000 0.562 337 T N 0.953 115.514 114.554 0.012 0.000 2.592 337 T HA -0.212 4.136 4.350 -0.004 0.000 0.267 337 T C 2.443 177.120 174.700 -0.038 0.000 1.060 337 T CA 1.724 63.813 62.100 -0.018 0.000 1.167 337 T CB -0.626 68.224 68.868 -0.029 0.000 0.863 337 T HN 0.059 nan 8.240 nan 0.000 0.431 338 V N 1.148 121.033 119.914 -0.047 0.000 2.407 338 V HA -0.176 3.941 4.120 -0.004 0.000 0.248 338 V C 2.460 178.519 176.094 -0.059 0.000 1.055 338 V CA 1.696 63.924 62.300 -0.120 0.000 1.049 338 V CB -0.613 31.039 31.823 -0.285 0.000 0.662 338 V HN 0.495 nan 8.190 nan 0.000 0.455 339 M N -1.211 118.394 119.600 0.008 0.000 2.236 339 M HA -0.077 4.400 4.480 -0.004 0.000 0.266 339 M C 2.463 178.760 176.300 -0.004 0.000 1.070 339 M CA 1.515 56.828 55.300 0.021 0.000 1.137 339 M CB -0.330 32.303 32.600 0.055 0.000 1.378 339 M HN 0.179 nan 8.290 nan 0.000 0.426 340 R N 0.250 120.746 120.500 -0.008 0.000 2.073 340 R HA -0.113 4.224 4.340 -0.004 0.000 0.234 340 R C 2.385 178.670 176.300 -0.026 0.000 1.134 340 R CA 1.942 58.034 56.100 -0.013 0.000 0.952 340 R CB -0.555 29.737 30.300 -0.012 0.000 0.850 340 R HN 0.424 nan 8.270 nan 0.000 0.433 341 S N 0.508 116.183 115.700 -0.043 0.000 2.500 341 S HA -0.058 4.409 4.470 -0.004 0.000 0.239 341 S C 1.709 176.272 174.600 -0.061 0.000 0.989 341 S CA 0.832 58.996 58.200 -0.059 0.000 0.951 341 S CB -0.113 63.039 63.200 -0.081 0.000 0.759 341 S HN 0.267 nan 8.310 nan 0.000 0.523 342 L N 0.269 121.457 121.223 -0.058 0.000 2.607 342 L HA 0.337 4.674 4.340 -0.004 0.000 0.228 342 L C 1.917 178.755 176.870 -0.053 0.000 1.123 342 L CA 0.508 55.304 54.840 -0.073 0.000 0.890 342 L CB -0.083 41.929 42.059 -0.078 0.000 1.103 342 L HN 0.653 nan 8.230 nan 0.000 0.468 343 G N -0.704 108.081 108.800 -0.026 0.000 2.349 343 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.213 343 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.213 343 G C 0.373 175.265 174.900 -0.013 0.000 1.044 343 G CA -0.344 44.746 45.100 -0.017 0.000 0.633 343 G HN 0.342 nan 8.290 nan 0.000 0.506 344 Q N 0.053 119.846 119.800 -0.011 0.000 2.584 344 Q HA 0.561 4.898 4.340 -0.004 0.000 0.218 344 Q C 0.246 176.248 176.000 0.003 0.000 1.079 344 Q CA 0.721 56.524 55.803 -0.001 0.000 1.008 344 Q CB 0.384 29.128 28.738 0.009 0.000 1.267 344 Q HN 0.395 nan 8.270 nan 0.000 0.586 345 N N 0.238 118.941 118.700 0.007 0.000 2.976 345 N HA 0.275 5.012 4.740 -0.004 0.000 0.220 345 N C -2.902 172.614 175.510 0.009 0.000 1.428 345 N CA -0.972 52.082 53.050 0.006 0.000 0.748 345 N CB 0.664 39.153 38.487 0.003 0.000 1.484 345 N HN 0.265 nan 8.380 nan 0.000 0.578 346 P HA 0.484 nan 4.420 nan 0.000 0.287 346 P C -0.268 177.040 177.300 0.015 0.000 1.279 346 P CA -0.391 62.718 63.100 0.016 0.000 0.867 346 P CB 0.982 32.696 31.700 0.023 0.000 1.127 347 T N -2.464 112.097 114.554 0.013 0.000 2.849 347 T HA 0.125 4.473 4.350 -0.004 0.000 0.284 347 T C 1.138 175.847 174.700 0.016 0.000 1.004 347 T CA -0.276 61.831 62.100 0.012 0.000 1.021 347 T CB 0.873 69.747 68.868 0.010 0.000 1.013 347 T HN 0.421 nan 8.240 nan 0.000 0.527 348 E N 0.803 121.012 120.200 0.015 0.000 2.209 348 E HA -0.105 4.242 4.350 -0.004 0.000 0.196 348 E C 2.085 178.697 176.600 0.020 0.000 0.993 348 E CA 1.673 58.083 56.400 0.018 0.000 0.819 348 E CB -0.862 28.848 29.700 0.015 0.000 0.745 348 E HN 0.777 nan 8.360 nan 0.000 0.477 349 A N 0.332 123.162 122.820 0.017 0.000 1.897 349 A HA -0.112 4.205 4.320 -0.004 0.000 0.215 349 A C 2.045 179.640 177.584 0.019 0.000 1.181 349 A CA 1.399 53.447 52.037 0.018 0.000 0.620 349 A CB -0.464 18.544 19.000 0.014 0.000 0.821 349 A HN 0.317 nan 8.150 nan 0.000 0.443 350 E N 0.026 120.236 120.200 0.016 0.000 2.077 350 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 350 E C 1.906 178.520 176.600 0.023 0.000 0.989 350 E CA 1.273 57.682 56.400 0.016 0.000 0.800 350 E CB -0.301 29.408 29.700 0.015 0.000 0.746 350 E HN 0.617 nan 8.360 nan 0.000 0.452 351 L N 0.502 121.741 121.223 0.027 0.000 2.046 351 L HA -0.236 4.102 4.340 -0.004 0.000 0.208 351 L C 2.588 179.479 176.870 0.035 0.000 1.077 351 L CA 1.253 56.113 54.840 0.033 0.000 0.747 351 L CB -0.335 41.746 42.059 0.035 0.000 0.896 351 L HN 0.116 nan 8.230 nan 0.000 0.432 352 Q N -0.188 119.632 119.800 0.034 0.000 2.135 352 Q HA -0.238 4.099 4.340 -0.004 0.000 0.204 352 Q C 1.791 177.818 176.000 0.045 0.000 0.981 352 Q CA 1.831 57.657 55.803 0.039 0.000 0.856 352 Q CB 0.011 28.770 28.738 0.036 0.000 0.902 352 Q HN 0.434 nan 8.270 nan 0.000 0.425 353 D N -0.535 119.887 120.400 0.037 0.000 2.103 353 D HA -0.111 4.527 4.640 -0.004 0.000 0.199 353 D C 1.758 178.078 176.300 0.034 0.000 0.978 353 D CA 1.176 55.198 54.000 0.036 0.000 0.829 353 D CB -0.066 40.745 40.800 0.019 0.000 0.981 353 D HN 0.249 nan 8.370 nan 0.000 0.464 354 M N -0.024 119.591 119.600 0.025 0.000 2.108 354 M HA -0.106 4.372 4.480 -0.004 0.000 0.261 354 M C 2.256 178.569 176.300 0.022 0.000 1.066 354 M CA 1.141 56.450 55.300 0.017 0.000 1.107 354 M CB -0.226 32.386 32.600 0.019 0.000 1.356 354 M HN -0.005 nan 8.290 nan 0.000 0.406 355 I N 0.224 120.815 120.570 0.035 0.000 2.226 355 I HA -0.291 3.876 4.170 -0.004 0.000 0.245 355 I C 2.092 178.251 176.117 0.069 0.000 1.100 355 I CA 1.201 62.528 61.300 0.046 0.000 1.374 355 I CB -0.578 37.452 38.000 0.049 0.000 1.057 355 I HN 0.367 nan 8.210 nan 0.000 0.413 356 N N 0.772 119.523 118.700 0.086 0.000 2.289 356 N HA -0.205 4.533 4.740 -0.004 0.000 0.184 356 N C 1.758 177.385 175.510 0.194 0.000 1.016 356 N CA 0.937 54.074 53.050 0.145 0.000 0.872 356 N CB -0.030 38.548 38.487 0.152 0.000 0.973 356 N HN 0.157 nan 8.380 nan 0.000 0.433 357 E N -0.405 119.838 120.200 0.073 0.000 2.160 357 E HA -0.116 4.231 4.350 -0.004 0.000 0.195 357 E C 1.318 177.880 176.600 -0.065 0.000 0.991 357 E CA 1.207 57.569 56.400 -0.064 0.000 0.810 357 E CB 0.083 29.741 29.700 -0.069 0.000 0.742 357 E HN 0.459 nan 8.360 nan 0.000 0.466 358 V N -2.184 117.748 119.914 0.030 0.000 3.398 358 V HA 0.214 4.331 4.120 -0.004 0.000 0.298 358 V C 0.239 176.378 176.094 0.075 0.000 1.496 358 V CA -0.265 62.047 62.300 0.019 0.000 1.044 358 V CB 0.601 32.400 31.823 -0.039 0.000 0.880 358 V HN -0.172 nan 8.190 nan 0.000 0.443 359 D N 1.919 122.394 120.400 0.124 0.000 2.470 359 D HA 0.538 5.175 4.640 -0.004 0.000 0.226 359 D C 1.374 177.738 176.300 0.105 0.000 1.196 359 D CA 0.708 54.771 54.000 0.105 0.000 0.979 359 D CB 1.225 42.087 40.800 0.104 0.000 1.059 359 D HN 0.373 nan 8.370 nan 0.000 0.515 360 A N 3.612 126.478 122.820 0.076 0.000 1.902 360 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 360 A C 1.666 179.277 177.584 0.046 0.000 1.181 360 A CA 1.707 53.776 52.037 0.054 0.000 0.623 360 A CB -0.222 18.794 19.000 0.027 0.000 0.818 360 A HN 0.602 nan 8.150 nan 0.000 0.443 361 D N -2.235 118.193 120.400 0.047 0.000 2.339 361 D HA 0.271 4.908 4.640 -0.004 0.000 0.217 361 D C 1.127 177.450 176.300 0.037 0.000 1.050 361 D CA 0.805 54.833 54.000 0.046 0.000 0.856 361 D CB -0.715 40.104 40.800 0.032 0.000 0.922 361 D HN 0.814 nan 8.370 nan 0.000 0.518 362 G N 1.818 110.647 108.800 0.049 0.000 2.179 362 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.257 362 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.257 362 G C 0.688 175.591 174.900 0.004 0.000 1.010 362 G CA 0.538 45.661 45.100 0.038 0.000 0.736 362 G HN 0.595 nan 8.290 nan 0.000 0.513 363 N N 0.108 118.816 118.700 0.014 0.000 2.383 363 N HA 0.360 5.097 4.740 -0.004 0.000 0.192 363 N C 1.697 177.222 175.510 0.024 0.000 1.141 363 N CA 0.759 53.814 53.050 0.008 0.000 0.851 363 N CB -0.222 38.274 38.487 0.014 0.000 0.976 363 N HN 1.590 nan 8.380 nan 0.000 0.465 364 G N -0.752 108.070 108.800 0.037 0.000 2.184 364 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.264 364 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.264 364 G C 0.045 174.974 174.900 0.048 0.000 0.975 364 G CA 0.807 45.932 45.100 0.042 0.000 0.642 364 G HN 0.958 nan 8.290 nan 0.000 0.536 365 T N -1.793 112.794 114.554 0.055 0.000 2.909 365 T HA 0.697 5.045 4.350 -0.004 0.000 0.299 365 T C -0.071 174.681 174.700 0.087 0.000 1.073 365 T CA -0.892 61.247 62.100 0.066 0.000 0.999 365 T CB 2.044 70.951 68.868 0.064 0.000 1.098 365 T HN 0.611 nan 8.240 nan 0.000 0.477 366 I N 2.786 123.419 120.570 0.105 0.000 2.347 366 I HA 0.226 4.393 4.170 -0.004 0.000 0.294 366 I C -0.036 176.217 176.117 0.227 0.000 1.090 366 I CA -0.426 60.966 61.300 0.153 0.000 1.314 366 I CB -0.088 38.017 38.000 0.174 0.000 1.423 366 I HN 0.666 nan 8.210 nan 0.000 0.503 367 D N 4.324 124.836 120.400 0.186 0.000 2.339 367 D HA 0.020 4.657 4.640 -0.004 0.000 0.245 367 D C 0.819 177.250 176.300 0.219 0.000 1.115 367 D CA -0.283 53.837 54.000 0.201 0.000 0.917 367 D CB 0.838 41.707 40.800 0.115 0.000 1.192 367 D HN 0.406 nan 8.370 nan 0.000 0.428 368 F N 2.824 122.749 119.950 -0.043 0.000 2.063 368 F HA -0.144 4.380 4.527 -0.004 0.000 0.298 368 F C -1.137 174.544 175.800 -0.198 0.000 1.109 368 F CA 1.287 58.997 58.000 -0.484 0.000 1.212 368 F CB -1.320 37.283 39.000 -0.662 0.000 0.973 368 F HN 0.399 nan 8.300 nan 0.000 0.480 369 P HA -0.187 nan 4.420 nan 0.000 0.215 369 P C 1.461 178.633 177.300 -0.215 0.000 1.157 369 P CA 2.386 65.285 63.100 -0.335 0.000 0.868 369 P CB -0.143 31.473 31.700 -0.140 0.000 0.788 370 E N -1.620 118.531 120.200 -0.081 0.000 2.097 370 E HA -0.221 4.126 4.350 -0.004 0.000 0.196 370 E C 1.834 178.404 176.600 -0.050 0.000 1.000 370 E CA 0.969 57.346 56.400 -0.038 0.000 0.804 370 E CB -0.673 29.047 29.700 0.032 0.000 0.740 370 E HN 0.205 nan 8.360 nan 0.000 0.454 371 F N 1.289 121.148 119.950 -0.153 0.000 2.102 371 F HA -0.206 4.318 4.527 -0.004 0.000 0.298 371 F C 1.904 177.539 175.800 -0.275 0.000 1.105 371 F CA 1.317 59.232 58.000 -0.142 0.000 1.239 371 F CB -0.101 38.940 39.000 0.068 0.000 0.991 371 F HN -0.074 nan 8.300 nan 0.000 0.474 372 L N -0.535 120.538 121.223 -0.250 0.000 1.970 372 L HA -0.299 4.039 4.340 -0.004 0.000 0.212 372 L C 2.389 179.055 176.870 -0.341 0.000 1.071 372 L CA 2.045 56.687 54.840 -0.331 0.000 0.751 372 L CB -1.487 40.349 42.059 -0.372 0.000 0.889 372 L HN 0.129 nan 8.230 nan 0.000 0.432 373 T N -0.071 114.324 114.554 -0.265 0.000 2.620 373 T HA -0.368 3.979 4.350 -0.004 0.000 0.267 373 T C 1.803 176.342 174.700 -0.269 0.000 1.044 373 T CA 2.244 64.213 62.100 -0.218 0.000 1.161 373 T CB -0.338 68.433 68.868 -0.160 0.000 0.862 373 T HN 0.335 nan 8.240 nan 0.000 0.438 374 M N 0.106 119.512 119.600 -0.323 0.000 2.080 374 M HA -0.127 4.351 4.480 -0.004 0.000 0.260 374 M C 2.062 178.077 176.300 -0.476 0.000 1.068 374 M CA 1.790 56.874 55.300 -0.360 0.000 1.109 374 M CB -0.242 32.127 32.600 -0.384 0.000 1.342 374 M HN 0.158 nan 8.290 nan 0.000 0.405 375 M N 0.319 119.480 119.600 -0.732 0.000 2.175 375 M HA -0.080 4.397 4.480 -0.004 0.000 0.264 375 M C 2.478 178.326 176.300 -0.752 0.000 1.063 375 M CA 1.729 56.427 55.300 -1.003 0.000 1.119 375 M CB -1.813 29.698 32.600 -1.815 0.000 1.377 375 M HN 0.484 nan 8.290 nan 0.000 0.415 376 A N -0.048 122.480 122.820 -0.486 0.000 1.908 376 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 376 A C 2.427 179.930 177.584 -0.135 0.000 1.181 376 A CA 1.644 53.578 52.037 -0.172 0.000 0.627 376 A CB -0.682 18.257 19.000 -0.102 0.000 0.818 376 A HN 0.419 nan 8.150 nan 0.000 0.445 377 R N -0.833 119.561 120.500 -0.175 0.000 2.092 377 R HA -0.121 4.216 4.340 -0.004 0.000 0.231 377 R C 2.118 178.347 176.300 -0.120 0.000 1.119 377 R CA 1.676 57.698 56.100 -0.130 0.000 0.970 377 R CB -0.119 30.096 30.300 -0.142 0.000 0.864 377 R HN 0.430 nan 8.270 nan 0.000 0.440 378 K N -0.268 120.031 120.400 -0.168 0.000 2.365 378 K HA -0.050 4.267 4.320 -0.004 0.000 0.199 378 K C 1.628 178.199 176.600 -0.049 0.000 1.045 378 K CA 0.975 57.190 56.287 -0.120 0.000 0.962 378 K CB 0.097 32.497 32.500 -0.166 0.000 0.759 378 K HN -0.039 nan 8.250 nan 0.000 0.469 379 M N 0.089 119.670 119.600 -0.032 0.000 2.466 379 M HA 0.155 4.633 4.480 -0.004 0.000 0.265 379 M C 1.710 178.037 176.300 0.045 0.000 1.122 379 M CA 1.159 56.501 55.300 0.070 0.000 1.157 379 M CB 0.053 32.773 32.600 0.200 0.000 1.352 379 M HN 0.050 nan 8.290 nan 0.000 0.464 380 K N 0.097 120.504 120.400 0.012 0.000 2.097 380 K HA -0.096 4.222 4.320 -0.004 0.000 0.206 380 K C -0.334 176.267 176.600 0.002 0.000 1.049 380 K CA 1.093 57.384 56.287 0.006 0.000 0.933 380 K CB 0.107 32.599 32.500 -0.013 0.000 0.717 380 K HN 0.197 nan 8.250 nan 0.000 0.442 381 D N 0.386 120.780 120.400 -0.011 0.000 2.229 381 D HA 0.136 4.773 4.640 -0.004 0.000 0.249 381 D C -0.726 175.576 176.300 0.002 0.000 1.027 381 D CA -0.084 53.908 54.000 -0.013 0.000 0.923 381 D CB 1.852 42.629 40.800 -0.037 0.000 1.174 381 D HN -0.014 nan 8.370 nan 0.000 0.443 382 T N 1.311 115.870 114.554 0.008 0.000 2.875 382 T HA 0.228 4.575 4.350 -0.004 0.000 0.284 382 T C -0.152 174.560 174.700 0.020 0.000 0.995 382 T CA -0.762 61.349 62.100 0.018 0.000 1.060 382 T CB 0.894 69.777 68.868 0.025 0.000 0.967 382 T HN 0.110 nan 8.240 nan 0.000 0.476 383 D N 2.189 122.608 120.400 0.032 0.000 2.345 383 D HA 0.199 4.836 4.640 -0.004 0.000 0.247 383 D C 0.768 177.103 176.300 0.058 0.000 1.108 383 D CA -0.021 54.008 54.000 0.047 0.000 0.894 383 D CB 0.933 41.774 40.800 0.069 0.000 1.203 383 D HN 0.591 nan 8.370 nan 0.000 0.430 384 S N 0.737 116.474 115.700 0.061 0.000 2.589 384 S HA -0.023 4.444 4.470 -0.004 0.000 0.265 384 S C 1.282 175.945 174.600 0.105 0.000 1.342 384 S CA -0.241 58.004 58.200 0.074 0.000 1.005 384 S CB 1.029 64.272 63.200 0.071 0.000 0.909 384 S HN 0.557 nan 8.310 nan 0.000 0.555 385 E N 0.953 121.220 120.200 0.112 0.000 2.106 385 E HA -0.216 4.131 4.350 -0.004 0.000 0.192 385 E C 1.368 178.054 176.600 0.143 0.000 0.984 385 E CA 1.428 57.925 56.400 0.161 0.000 0.806 385 E CB -0.472 29.316 29.700 0.146 0.000 0.750 385 E HN 0.785 nan 8.360 nan 0.000 0.458 386 E N 1.309 121.563 120.200 0.091 0.000 2.086 386 E HA -0.243 4.104 4.350 -0.004 0.000 0.200 386 E C 2.001 178.670 176.600 0.115 0.000 1.012 386 E CA 1.991 58.438 56.400 0.079 0.000 0.812 386 E CB -0.161 29.576 29.700 0.061 0.000 0.743 386 E HN 0.473 nan 8.360 nan 0.000 0.453 387 E N -0.044 120.230 120.200 0.123 0.000 2.077 387 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 387 E C 2.098 178.819 176.600 0.201 0.000 0.989 387 E CA 1.008 57.491 56.400 0.139 0.000 0.800 387 E CB -0.127 29.640 29.700 0.112 0.000 0.746 387 E HN 0.273 nan 8.360 nan 0.000 0.452 388 I N 0.668 121.379 120.570 0.234 0.000 2.315 388 I HA -0.250 3.918 4.170 -0.004 0.000 0.248 388 I C 2.444 178.827 176.117 0.444 0.000 1.117 388 I CA 0.892 62.392 61.300 0.333 0.000 1.404 388 I CB -0.219 37.944 38.000 0.272 0.000 1.071 388 I HN 0.035 nan 8.210 nan 0.000 0.419 389 R N 0.690 121.418 120.500 0.380 0.000 2.083 389 R HA -0.218 4.119 4.340 -0.004 0.000 0.237 389 R C 2.201 178.673 176.300 0.286 0.000 1.137 389 R CA 1.653 57.942 56.100 0.316 0.000 0.951 389 R CB -0.414 29.951 30.300 0.108 0.000 0.851 389 R HN 0.386 nan 8.270 nan 0.000 0.434 390 E N 0.328 120.658 120.200 0.217 0.000 2.097 390 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 390 E C 1.946 178.675 176.600 0.214 0.000 1.000 390 E CA 1.510 58.016 56.400 0.176 0.000 0.804 390 E CB -0.083 29.699 29.700 0.136 0.000 0.740 390 E HN 0.385 nan 8.360 nan 0.000 0.454 391 A N 0.072 123.076 122.820 0.307 0.000 1.933 391 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 391 A C 1.976 179.799 177.584 0.399 0.000 1.175 391 A CA 1.172 53.460 52.037 0.419 0.000 0.628 391 A CB -0.700 18.652 19.000 0.587 0.000 0.814 391 A HN 0.375 nan 8.150 nan 0.000 0.444 392 F N 0.263 120.249 119.950 0.059 0.000 2.060 392 F HA -0.094 4.431 4.527 -0.004 0.000 0.295 392 F C 2.374 178.167 175.800 -0.012 0.000 1.120 392 F CA 1.797 59.646 58.000 -0.253 0.000 1.205 392 F CB -0.318 38.577 39.000 -0.174 0.000 0.986 392 F HN 0.078 nan 8.300 nan 0.000 0.470 393 R N -0.250 120.334 120.500 0.140 0.000 2.261 393 R HA -0.158 4.180 4.340 -0.004 0.000 0.236 393 R C 2.003 178.275 176.300 -0.047 0.000 1.141 393 R CA 1.162 57.281 56.100 0.032 0.000 1.001 393 R CB -0.522 29.823 30.300 0.076 0.000 0.866 393 R HN 0.260 nan 8.270 nan 0.000 0.468 394 V N -0.134 119.751 119.914 -0.050 0.000 2.453 394 V HA -0.202 3.915 4.120 -0.004 0.000 0.247 394 V C 1.563 177.449 176.094 -0.348 0.000 1.048 394 V CA 1.658 63.840 62.300 -0.197 0.000 1.049 394 V CB -0.334 31.340 31.823 -0.247 0.000 0.672 394 V HN 0.174 nan 8.190 nan 0.000 0.457 395 F N -0.259 119.562 119.950 -0.215 0.000 2.148 395 F HA 0.108 4.632 4.527 -0.004 0.000 0.285 395 F C 1.552 177.166 175.800 -0.309 0.000 1.092 395 F CA 0.874 58.723 58.000 -0.252 0.000 1.218 395 F CB -0.341 38.467 39.000 -0.320 0.000 1.059 395 F HN 0.033 nan 8.300 nan 0.000 0.490 396 D N 1.468 121.689 120.400 -0.298 0.000 2.738 396 D HA -0.054 4.583 4.640 -0.004 0.000 0.226 396 D C 1.300 177.519 176.300 -0.134 0.000 1.070 396 D CA 0.236 54.065 54.000 -0.285 0.000 1.153 396 D CB -0.108 40.400 40.800 -0.486 0.000 1.141 396 D HN 0.021 nan 8.370 nan 0.000 0.459 397 K N 0.959 121.287 120.400 -0.121 0.000 2.074 397 K HA -0.191 4.127 4.320 -0.004 0.000 0.209 397 K C 1.286 177.837 176.600 -0.081 0.000 1.048 397 K CA 1.668 57.883 56.287 -0.120 0.000 0.926 397 K CB -0.188 32.198 32.500 -0.189 0.000 0.713 397 K HN 0.512 nan 8.250 nan 0.000 0.444 398 D N -1.524 118.840 120.400 -0.060 0.000 2.289 398 D HA 0.009 4.646 4.640 -0.004 0.000 0.207 398 D C 1.110 177.411 176.300 0.002 0.000 0.966 398 D CA 0.965 54.948 54.000 -0.028 0.000 0.868 398 D CB -0.069 40.720 40.800 -0.018 0.000 0.943 398 D HN 0.273 nan 8.370 nan 0.000 0.514 399 G N 1.167 109.975 108.800 0.013 0.000 2.132 399 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.234 399 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.234 399 G C 0.942 175.895 174.900 0.089 0.000 0.989 399 G CA 0.404 45.532 45.100 0.048 0.000 0.676 399 G HN 0.541 nan 8.290 nan 0.000 0.522 400 N N 0.942 119.708 118.700 0.110 0.000 2.519 400 N HA 0.185 4.923 4.740 -0.004 0.000 0.186 400 N C 1.755 177.429 175.510 0.273 0.000 1.062 400 N CA 1.899 55.052 53.050 0.172 0.000 0.910 400 N CB -0.493 38.097 38.487 0.172 0.000 0.958 400 N HN 1.812 nan 8.380 nan 0.000 0.445 401 G N -1.665 107.279 108.800 0.241 0.000 2.184 401 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.206 401 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.206 401 G C -0.623 174.247 174.900 -0.049 0.000 0.995 401 G CA 0.105 45.277 45.100 0.120 0.000 0.651 401 G HN 0.394 nan 8.290 nan 0.000 0.511 402 Y N -0.414 120.039 120.300 0.255 0.000 2.470 402 Y HA 0.637 5.184 4.550 -0.004 0.000 0.341 402 Y C 0.358 176.280 175.900 0.037 0.000 1.021 402 Y CA -1.174 57.049 58.100 0.205 0.000 1.025 402 Y CB 1.425 39.965 38.460 0.132 0.000 1.266 402 Y HN 0.084 nan 8.280 nan 0.000 0.448 403 I N 3.301 123.948 120.570 0.128 0.000 2.322 403 I HA 0.227 4.394 4.170 -0.004 0.000 0.292 403 I C 0.269 176.458 176.117 0.120 0.000 1.060 403 I CA -0.304 61.012 61.300 0.025 0.000 1.309 403 I CB 0.570 38.544 38.000 -0.043 0.000 1.415 403 I HN 0.628 nan 8.210 nan 0.000 0.492 404 S N 4.847 120.601 115.700 0.091 0.000 2.601 404 S HA 0.436 4.903 4.470 -0.004 0.000 0.271 404 S C 1.345 175.993 174.600 0.080 0.000 1.305 404 S CA -0.230 58.020 58.200 0.083 0.000 1.022 404 S CB 1.808 65.040 63.200 0.054 0.000 0.940 404 S HN 0.709 nan 8.310 nan 0.000 0.525 405 A N 2.574 125.438 122.820 0.073 0.000 1.927 405 A HA -0.038 4.279 4.320 -0.004 0.000 0.220 405 A C 2.393 180.010 177.584 0.055 0.000 1.185 405 A CA 2.286 54.362 52.037 0.066 0.000 0.639 405 A CB -1.721 17.311 19.000 0.053 0.000 0.820 405 A HN 1.429 nan 8.150 nan 0.000 0.451 406 A N -0.722 122.127 122.820 0.048 0.000 1.898 406 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 406 A C 1.931 179.554 177.584 0.065 0.000 1.181 406 A CA 1.603 53.669 52.037 0.049 0.000 0.620 406 A CB -0.515 18.507 19.000 0.038 0.000 0.819 406 A HN 0.635 nan 8.150 nan 0.000 0.442 407 E N -0.793 119.437 120.200 0.050 0.000 2.085 407 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 407 E C 1.912 178.569 176.600 0.096 0.000 0.994 407 E CA 1.262 57.686 56.400 0.041 0.000 0.801 407 E CB -0.226 29.481 29.700 0.012 0.000 0.743 407 E HN 0.501 nan 8.360 nan 0.000 0.453 408 L N 0.931 122.215 121.223 0.102 0.000 2.083 408 L HA -0.160 4.177 4.340 -0.004 0.000 0.209 408 L C 2.347 179.245 176.870 0.046 0.000 1.083 408 L CA 1.550 56.451 54.840 0.102 0.000 0.752 408 L CB -0.163 41.929 42.059 0.055 0.000 0.899 408 L HN -0.068 nan 8.230 nan 0.000 0.433 409 R N -1.618 118.907 120.500 0.042 0.000 2.070 409 R HA -0.227 4.111 4.340 -0.004 0.000 0.232 409 R C 2.536 178.853 176.300 0.029 0.000 1.138 409 R CA 1.577 57.687 56.100 0.017 0.000 0.936 409 R CB -0.604 29.709 30.300 0.020 0.000 0.839 409 R HN 0.497 nan 8.270 nan 0.000 0.429 410 H N 0.111 119.163 119.070 -0.030 0.000 2.330 410 H HA -0.181 4.372 4.556 -0.004 0.000 0.290 410 H C 1.874 177.164 175.328 -0.063 0.000 1.111 410 H CA 2.408 58.431 56.048 -0.042 0.000 1.226 410 H CB -0.165 29.575 29.762 -0.037 0.000 1.355 410 H HN 0.122 nan 8.280 nan 0.000 0.485 411 V N 1.287 121.260 119.914 0.099 0.000 2.261 411 V HA -0.305 3.813 4.120 -0.004 0.000 0.246 411 V C 2.960 179.013 176.094 -0.068 0.000 1.047 411 V CA 1.983 64.273 62.300 -0.017 0.000 1.015 411 V CB -0.522 31.250 31.823 -0.085 0.000 0.642 411 V HN 0.365 nan 8.190 nan 0.000 0.446 412 M N -0.215 119.351 119.600 -0.058 0.000 2.117 412 M HA -0.133 4.344 4.480 -0.004 0.000 0.262 412 M C 2.317 178.564 176.300 -0.089 0.000 1.065 412 M CA 2.001 57.255 55.300 -0.078 0.000 1.114 412 M CB -1.880 30.669 32.600 -0.085 0.000 1.361 412 M HN 0.410 nan 8.290 nan 0.000 0.408 413 T N 1.301 115.797 114.554 -0.096 0.000 2.635 413 T HA -0.184 4.164 4.350 -0.004 0.000 0.267 413 T C 1.653 176.278 174.700 -0.125 0.000 1.040 413 T CA 2.055 64.088 62.100 -0.112 0.000 1.156 413 T CB -0.653 68.132 68.868 -0.138 0.000 0.863 413 T HN 0.497 nan 8.240 nan 0.000 0.430 414 N N 0.616 119.226 118.700 -0.150 0.000 2.223 414 N HA 0.046 4.784 4.740 -0.004 0.000 0.185 414 N C 1.562 177.002 175.510 -0.118 0.000 1.016 414 N CA 0.557 53.523 53.050 -0.139 0.000 0.863 414 N CB -0.257 38.146 38.487 -0.140 0.000 0.983 414 N HN 0.272 nan 8.380 nan 0.000 0.429 415 L N -0.087 121.066 121.223 -0.116 0.000 2.610 415 L HA 0.085 4.422 4.340 -0.004 0.000 0.232 415 L C 0.656 177.456 176.870 -0.118 0.000 1.149 415 L CA -0.013 54.752 54.840 -0.126 0.000 0.872 415 L CB -0.214 41.773 42.059 -0.120 0.000 0.992 415 L HN 0.252 nan 8.230 nan 0.000 0.447 416 G N 0.938 109.678 108.800 -0.100 0.000 2.414 416 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.256 416 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.256 416 G C -0.221 174.635 174.900 -0.073 0.000 1.128 416 G CA -0.478 44.571 45.100 -0.085 0.000 0.944 416 G HN 0.407 nan 8.290 nan 0.000 0.500 417 E N -0.004 120.153 120.200 -0.071 0.000 2.432 417 E HA 0.187 4.535 4.350 -0.004 0.000 0.272 417 E C -0.536 176.029 176.600 -0.058 0.000 0.937 417 E CA -0.994 55.370 56.400 -0.060 0.000 0.812 417 E CB 1.294 30.957 29.700 -0.061 0.000 1.377 417 E HN 0.033 nan 8.360 nan 0.000 0.399 418 K N 3.086 123.456 120.400 -0.049 0.000 2.297 418 K HA 0.454 4.771 4.320 -0.004 0.000 0.286 418 K C -0.524 176.053 176.600 -0.037 0.000 1.053 418 K CA -0.180 56.081 56.287 -0.044 0.000 0.940 418 K CB 0.326 32.803 32.500 -0.038 0.000 1.019 418 K HN 0.507 nan 8.250 nan 0.000 0.475 419 L N 2.501 123.702 121.223 -0.037 0.000 2.431 419 L HA 0.340 4.677 4.340 -0.004 0.000 0.266 419 L C 0.618 177.473 176.870 -0.025 0.000 0.978 419 L CA -1.035 53.786 54.840 -0.032 0.000 0.822 419 L CB 2.151 44.184 42.059 -0.042 0.000 1.310 419 L HN 0.631 nan 8.230 nan 0.000 0.409 420 T N -2.901 111.642 114.554 -0.017 0.000 2.680 420 T HA 0.037 4.384 4.350 -0.004 0.000 0.314 420 T C 0.548 175.244 174.700 -0.007 0.000 1.045 420 T CA -0.417 61.677 62.100 -0.011 0.000 1.025 420 T CB 1.040 69.904 68.868 -0.006 0.000 1.000 420 T HN 0.497 nan 8.240 nan 0.000 0.535 421 D N 0.248 120.647 120.400 -0.002 0.000 2.084 421 D HA -0.023 4.615 4.640 -0.004 0.000 0.196 421 D C 2.146 178.452 176.300 0.010 0.000 0.985 421 D CA 1.140 55.143 54.000 0.004 0.000 0.826 421 D CB -0.433 40.371 40.800 0.007 0.000 0.978 421 D HN 0.737 nan 8.370 nan 0.000 0.456 422 E N 0.416 120.622 120.200 0.010 0.000 2.171 422 E HA -0.199 4.149 4.350 -0.004 0.000 0.197 422 E C 1.786 178.396 176.600 0.017 0.000 0.997 422 E CA 0.980 57.390 56.400 0.015 0.000 0.810 422 E CB 0.020 29.728 29.700 0.013 0.000 0.738 422 E HN 0.288 nan 8.360 nan 0.000 0.467 423 E N -0.545 119.660 120.200 0.008 0.000 2.007 423 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 423 E C 1.921 178.521 176.600 0.001 0.000 0.999 423 E CA 1.622 58.024 56.400 0.003 0.000 0.811 423 E CB -0.066 29.628 29.700 -0.010 0.000 0.762 423 E HN 0.052 nan 8.360 nan 0.000 0.450 424 V N 1.501 121.410 119.914 -0.008 0.000 2.220 424 V HA -0.345 3.772 4.120 -0.004 0.000 0.250 424 V C 1.862 177.972 176.094 0.027 0.000 1.056 424 V CA 2.437 64.731 62.300 -0.010 0.000 1.016 424 V CB -0.843 30.977 31.823 -0.005 0.000 0.639 424 V HN 0.342 nan 8.190 nan 0.000 0.446 425 D N -0.528 119.893 120.400 0.035 0.000 2.172 425 D HA -0.229 4.409 4.640 -0.004 0.000 0.196 425 D C 2.126 178.469 176.300 0.071 0.000 0.999 425 D CA 1.636 55.668 54.000 0.053 0.000 0.856 425 D CB -0.251 40.573 40.800 0.040 0.000 0.934 425 D HN 0.588 nan 8.370 nan 0.000 0.453 426 E N -0.259 119.979 120.200 0.063 0.000 2.077 426 E HA -0.115 4.232 4.350 -0.004 0.000 0.193 426 E C 1.984 178.665 176.600 0.134 0.000 0.989 426 E CA 0.851 57.298 56.400 0.079 0.000 0.800 426 E CB -0.105 29.631 29.700 0.060 0.000 0.746 426 E HN 0.256 nan 8.360 nan 0.000 0.452 427 M N -0.270 119.420 119.600 0.149 0.000 2.086 427 M HA -0.167 4.311 4.480 -0.004 0.000 0.261 427 M C 1.859 178.438 176.300 0.465 0.000 1.067 427 M CA 1.095 56.584 55.300 0.316 0.000 1.116 427 M CB -0.203 32.408 32.600 0.018 0.000 1.348 427 M HN 0.214 nan 8.290 nan 0.000 0.407 428 I N -0.302 120.438 120.570 0.283 0.000 2.127 428 I HA -0.328 3.840 4.170 -0.004 0.000 0.241 428 I C 2.491 178.710 176.117 0.170 0.000 1.075 428 I CA 1.612 63.056 61.300 0.240 0.000 1.334 428 I CB -1.313 36.780 38.000 0.155 0.000 1.040 428 I HN 0.387 nan 8.210 nan 0.000 0.405 429 R N 0.611 121.189 120.500 0.129 0.000 2.117 429 R HA -0.204 4.133 4.340 -0.004 0.000 0.243 429 R C 2.096 178.441 176.300 0.076 0.000 1.143 429 R CA 1.371 57.523 56.100 0.088 0.000 0.968 429 R CB -0.154 30.189 30.300 0.072 0.000 0.863 429 R HN 0.417 nan 8.270 nan 0.000 0.444 430 E N -0.368 119.895 120.200 0.104 0.000 2.077 430 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 430 E C 1.629 178.213 176.600 -0.028 0.000 0.989 430 E CA 1.335 57.769 56.400 0.056 0.000 0.800 430 E CB -0.015 29.750 29.700 0.109 0.000 0.746 430 E HN 0.359 nan 8.360 nan 0.000 0.452 431 A N 0.778 123.571 122.820 -0.045 0.000 2.123 431 A HA -0.064 4.254 4.320 -0.004 0.000 0.214 431 A C 0.944 178.492 177.584 -0.059 0.000 1.152 431 A CA 0.071 52.014 52.037 -0.157 0.000 0.728 431 A CB 0.083 18.908 19.000 -0.290 0.000 0.814 431 A HN -0.039 nan 8.150 nan 0.000 0.464 432 D N 0.698 121.103 120.400 0.008 0.000 2.489 432 D HA 0.179 4.817 4.640 -0.004 0.000 0.237 432 D C 1.051 177.360 176.300 0.016 0.000 1.212 432 D CA 0.060 54.080 54.000 0.034 0.000 1.058 432 D CB -0.278 40.556 40.800 0.056 0.000 1.098 432 D HN 0.410 nan 8.370 nan 0.000 0.509 433 I N 1.572 122.144 120.570 0.003 0.000 2.045 433 I HA -0.335 3.832 4.170 -0.004 0.000 0.233 433 I C 1.975 178.101 176.117 0.014 0.000 1.048 433 I CA 1.504 62.802 61.300 -0.003 0.000 1.313 433 I CB -0.054 37.936 38.000 -0.015 0.000 1.043 433 I HN 0.343 nan 8.210 nan 0.000 0.393 434 D N 0.565 120.982 120.400 0.029 0.000 2.097 434 D HA -0.062 4.575 4.640 -0.004 0.000 0.197 434 D C 1.396 177.716 176.300 0.034 0.000 0.984 434 D CA 1.280 55.301 54.000 0.034 0.000 0.826 434 D CB -0.504 40.325 40.800 0.047 0.000 0.973 434 D HN 0.485 nan 8.370 nan 0.000 0.460 435 G N 0.451 109.277 108.800 0.044 0.000 2.337 435 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.134 435 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.134 435 G C 0.007 174.931 174.900 0.040 0.000 1.052 435 G CA 0.207 45.331 45.100 0.040 0.000 0.737 435 G HN 0.524 nan 8.290 nan 0.000 0.485 436 D N -0.933 119.499 120.400 0.053 0.000 2.340 436 D HA 0.395 5.032 4.640 -0.004 0.000 0.220 436 D C 1.816 178.136 176.300 0.034 0.000 1.039 436 D CA 0.620 54.641 54.000 0.036 0.000 0.866 436 D CB 0.038 40.857 40.800 0.031 0.000 0.913 436 D HN 1.488 nan 8.370 nan 0.000 0.523 437 G N -0.490 108.341 108.800 0.053 0.000 2.143 437 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.248 437 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.248 437 G C -0.012 174.937 174.900 0.082 0.000 0.991 437 G CA 0.393 45.528 45.100 0.058 0.000 0.689 437 G HN 0.516 nan 8.290 nan 0.000 0.522 438 Q N -2.015 117.855 119.800 0.117 0.000 2.626 438 Q HA 0.664 5.001 4.340 -0.004 0.000 0.300 438 Q C -1.014 175.118 176.000 0.219 0.000 0.988 438 Q CA -1.003 54.905 55.803 0.176 0.000 0.761 438 Q CB 2.663 31.525 28.738 0.206 0.000 1.494 438 Q HN 0.282 nan 8.270 nan 0.000 0.439 439 V N 2.418 122.485 119.914 0.254 0.000 2.409 439 V HA 0.349 4.466 4.120 -0.004 0.000 0.291 439 V C -0.318 175.969 176.094 0.322 0.000 1.020 439 V CA -0.780 61.666 62.300 0.243 0.000 0.848 439 V CB 1.088 33.042 31.823 0.219 0.000 0.990 439 V HN 0.749 nan 8.190 nan 0.000 0.430 440 N N 3.220 122.057 118.700 0.229 0.000 2.478 440 N HA 0.180 4.917 4.740 -0.004 0.000 0.275 440 N C 0.917 176.415 175.510 -0.020 0.000 1.221 440 N CA -0.639 52.435 53.050 0.041 0.000 0.979 440 N CB 1.593 39.974 38.487 -0.176 0.000 1.202 440 N HN 0.483 nan 8.380 nan 0.000 0.564 441 Y N 0.633 120.570 120.300 -0.604 0.000 2.069 441 Y HA -0.287 4.261 4.550 -0.004 0.000 0.278 441 Y C 2.015 177.769 175.900 -0.243 0.000 1.175 441 Y CA 2.247 59.873 58.100 -0.790 0.000 1.134 441 Y CB -0.194 37.786 38.460 -0.801 0.000 0.965 441 Y HN 0.700 nan 8.280 nan 0.000 0.498 442 E N -0.043 120.088 120.200 -0.115 0.000 2.110 442 E HA -0.203 4.144 4.350 -0.004 0.000 0.193 442 E C 2.085 178.602 176.600 -0.139 0.000 0.988 442 E CA 1.654 57.979 56.400 -0.124 0.000 0.804 442 E CB -0.126 29.565 29.700 -0.015 0.000 0.745 442 E HN 0.628 nan 8.360 nan 0.000 0.458 443 E N -0.424 119.732 120.200 -0.073 0.000 2.107 443 E HA -0.142 4.205 4.350 -0.004 0.000 0.191 443 E C 1.653 178.187 176.600 -0.111 0.000 0.982 443 E CA 0.579 56.939 56.400 -0.067 0.000 0.809 443 E CB -0.100 29.599 29.700 -0.001 0.000 0.756 443 E HN 0.238 nan 8.360 nan 0.000 0.459 444 F N 0.951 120.766 119.950 -0.224 0.000 2.051 444 F HA -0.262 4.263 4.527 -0.004 0.000 0.296 444 F C 2.142 177.758 175.800 -0.306 0.000 1.122 444 F CA 1.131 58.986 58.000 -0.241 0.000 1.201 444 F CB -0.223 38.764 39.000 -0.021 0.000 0.978 444 F HN -0.200 nan 8.300 nan 0.000 0.472 445 V N 0.668 120.350 119.914 -0.386 0.000 2.250 445 V HA -0.425 3.692 4.120 -0.004 0.000 0.253 445 V C 2.267 178.149 176.094 -0.353 0.000 1.065 445 V CA 2.502 64.547 62.300 -0.425 0.000 1.039 445 V CB -0.971 30.602 31.823 -0.417 0.000 0.647 445 V HN 0.474 nan 8.190 nan 0.000 0.446 446 Q N -1.605 118.022 119.800 -0.287 0.000 2.291 446 Q HA -0.029 4.309 4.340 -0.004 0.000 0.205 446 Q C 1.914 177.745 176.000 -0.282 0.000 0.970 446 Q CA 0.930 56.594 55.803 -0.232 0.000 0.876 446 Q CB -0.026 28.610 28.738 -0.170 0.000 0.935 446 Q HN 0.549 nan 8.270 nan 0.000 0.455 447 M N -0.677 118.680 119.600 -0.405 0.000 2.371 447 M HA 0.147 4.625 4.480 -0.004 0.000 0.246 447 M C 0.484 176.459 176.300 -0.541 0.000 1.103 447 M CA 0.244 55.247 55.300 -0.495 0.000 1.010 447 M CB 0.690 32.880 32.600 -0.683 0.000 1.457 447 M HN 0.156 nan 8.290 nan 0.000 0.486 448 M N 0.344 119.620 119.600 -0.539 0.000 2.655 448 M HA 0.208 4.685 4.480 -0.004 0.000 0.311 448 M C -0.398 175.758 176.300 -0.241 0.000 1.229 448 M CA 0.458 55.494 55.300 -0.440 0.000 0.972 448 M CB -0.117 32.119 32.600 -0.606 0.000 1.366 448 M HN -0.058 nan 8.290 nan 0.000 0.500 449 T N 0.000 114.432 114.554 -0.204 0.000 3.816 449 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 449 T CA 0.000 62.033 62.100 -0.112 0.000 1.349 449 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658