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 3ha8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFXXXX XXXDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.055 0.000 1.382 4 E CA 0.000 56.423 56.400 0.039 0.000 0.976 4 E CB 0.000 nan 29.700 nan 0.000 0.812 5 R N 2.469 123.014 120.500 0.075 0.000 2.351 5 R HA 0.382 4.725 4.340 0.006 0.000 0.318 5 R C -2.082 174.269 176.300 0.085 0.000 1.055 5 R CA -1.031 55.141 56.100 0.120 0.000 0.968 5 R CB 0.780 31.168 30.300 0.146 0.000 0.974 5 R HN 0.449 nan 8.270 nan 0.000 0.439 6 P HA 0.132 nan 4.420 nan 0.000 0.274 6 P C -0.578 176.700 177.300 -0.038 0.000 1.237 6 P CA -0.354 62.698 63.100 -0.080 0.000 0.793 6 P CB 0.622 32.169 31.700 -0.254 0.000 0.977 7 T N 1.968 116.488 114.554 -0.057 0.000 2.832 7 T HA 0.316 4.669 4.350 0.006 0.000 0.296 7 T C 0.037 174.723 174.700 -0.024 0.000 0.968 7 T CA 0.281 62.411 62.100 0.051 0.000 1.107 7 T CB -0.217 68.675 68.868 0.039 0.000 0.916 7 T HN 0.131 nan 8.240 nan 0.000 0.517 8 F N 2.501 122.482 119.950 0.052 0.000 2.399 8 F HA 0.583 5.113 4.527 0.005 0.000 0.328 8 F C 0.104 176.004 175.800 0.167 0.000 1.084 8 F CA -0.975 57.061 58.000 0.061 0.000 1.053 8 F CB 1.057 40.065 39.000 0.013 0.000 1.209 8 F HN 0.603 nan 8.300 nan 0.000 0.502 9 Y N -0.852 119.550 120.300 0.171 0.000 2.553 9 Y HA 0.801 5.352 4.550 0.003 0.000 0.347 9 Y C -1.224 174.771 175.900 0.158 0.000 1.019 9 Y CA -1.689 56.490 58.100 0.132 0.000 1.032 9 Y CB 1.322 39.825 38.460 0.071 0.000 1.284 9 Y HN 0.492 nan 8.280 nan 0.000 0.466 10 R N 2.723 123.308 120.500 0.142 0.000 2.460 10 R HA 0.489 4.832 4.340 0.006 0.000 0.303 10 R C -1.182 175.187 176.300 0.115 0.000 0.968 10 R CA -0.895 55.255 56.100 0.083 0.000 0.889 10 R CB 1.835 32.207 30.300 0.120 0.000 1.123 10 R HN 0.895 nan 8.270 nan 0.000 0.455 11 Q N 0.554 120.413 119.800 0.099 0.000 2.435 11 Q HA 0.337 4.681 4.340 0.006 0.000 0.282 11 Q C -1.471 174.620 176.000 0.152 0.000 1.020 11 Q CA -1.026 54.851 55.803 0.124 0.000 0.820 11 Q CB 2.225 31.031 28.738 0.114 0.000 1.436 11 Q HN 0.524 nan 8.270 nan 0.000 0.395 12 E N 2.316 122.589 120.200 0.121 0.000 2.134 12 E HA 0.458 4.811 4.350 0.006 0.000 0.278 12 E C -1.396 175.253 176.600 0.082 0.000 0.959 12 E CA -0.591 55.889 56.400 0.134 0.000 0.783 12 E CB 0.961 30.722 29.700 0.103 0.000 1.095 12 E HN 0.563 nan 8.360 nan 0.000 0.399 13 L N 5.769 127.051 121.223 0.098 0.000 2.377 13 L HA 0.325 4.669 4.340 0.006 0.000 0.270 13 L C -0.500 176.410 176.870 0.066 0.000 0.991 13 L CA -0.968 53.863 54.840 -0.014 0.000 0.851 13 L CB 1.231 43.119 42.059 -0.286 0.000 1.218 13 L HN 0.701 nan 8.230 nan 0.000 0.420 14 N N 3.508 122.235 118.700 0.044 0.000 2.620 14 N HA -0.237 4.507 4.740 0.006 0.000 0.293 14 N C -0.352 175.208 175.510 0.084 0.000 1.178 14 N CA 0.048 53.132 53.050 0.056 0.000 0.750 14 N CB -0.466 38.046 38.487 0.042 0.000 0.949 14 N HN 0.652 nan 8.380 nan 0.000 0.555 15 K N -2.219 118.226 120.400 0.074 0.000 3.012 15 K HA -0.172 4.152 4.320 0.006 0.000 0.259 15 K C -0.481 176.175 176.600 0.094 0.000 0.989 15 K CA 1.412 57.741 56.287 0.071 0.000 0.728 15 K CB -1.974 30.553 32.500 0.045 0.000 1.260 15 K HN 0.818 nan 8.250 nan 0.000 0.480 16 T N 0.691 115.338 114.554 0.155 0.000 3.011 16 T HA 0.403 4.757 4.350 0.006 0.000 0.303 16 T C 0.050 174.933 174.700 0.304 0.000 0.997 16 T CA -0.786 61.433 62.100 0.199 0.000 1.007 16 T CB 1.588 70.621 68.868 0.275 0.000 1.017 16 T HN -0.021 nan 8.240 nan 0.000 0.443 17 I N 3.052 123.736 120.570 0.190 0.000 2.379 17 I HA 0.215 4.389 4.170 0.006 0.000 0.290 17 I C -0.562 175.713 176.117 0.263 0.000 1.063 17 I CA -0.667 60.763 61.300 0.216 0.000 1.351 17 I CB -0.007 38.067 38.000 0.123 0.000 1.410 17 I HN 0.650 nan 8.210 nan 0.000 0.505 18 W N 5.496 126.858 121.300 0.103 0.000 2.391 18 W HA 0.423 5.089 4.660 0.010 0.000 0.311 18 W C 0.504 177.044 176.519 0.035 0.000 1.087 18 W CA -0.590 56.849 57.345 0.156 0.000 1.209 18 W CB 0.827 30.354 29.460 0.112 0.000 1.273 18 W HN 0.432 nan 8.180 nan 0.000 0.482 19 E N 3.312 123.633 120.200 0.201 0.000 2.141 19 E HA 0.462 4.816 4.350 0.006 0.000 0.259 19 E C -1.071 175.549 176.600 0.034 0.000 0.883 19 E CA -0.506 55.947 56.400 0.087 0.000 0.744 19 E CB 0.932 30.714 29.700 0.137 0.000 1.150 19 E HN 0.348 nan 8.360 nan 0.000 0.420 20 V N 1.440 121.310 119.914 -0.074 0.000 3.001 20 V HA 0.738 4.862 4.120 0.006 0.000 0.314 20 V C -2.757 173.074 176.094 -0.438 0.000 1.099 20 V CA -2.903 59.267 62.300 -0.217 0.000 0.989 20 V CB 1.622 33.388 31.823 -0.094 0.000 1.040 20 V HN 0.480 nan 8.190 nan 0.000 0.434 21 P HA 0.182 nan 4.420 nan 0.000 0.267 21 P C 0.597 177.777 177.300 -0.200 0.000 1.200 21 P CA 0.210 62.818 63.100 -0.820 0.000 0.772 21 P CB 0.413 31.575 31.700 -0.896 0.000 0.855 22 E N 1.922 122.052 120.200 -0.117 0.000 2.219 22 E HA -0.287 4.067 4.350 0.006 0.000 0.198 22 E C 1.880 178.404 176.600 -0.126 0.000 0.998 22 E CA 1.032 57.410 56.400 -0.036 0.000 0.818 22 E CB -0.124 29.505 29.700 -0.119 0.000 0.741 22 E HN 0.485 nan 8.360 nan 0.000 0.477 23 R N 0.348 120.662 120.500 -0.309 0.000 2.120 23 R HA -0.135 4.209 4.340 0.006 0.000 0.234 23 R C 0.285 176.326 176.300 -0.431 0.000 1.123 23 R CA 0.937 56.769 56.100 -0.447 0.000 0.975 23 R CB -0.622 29.282 30.300 -0.659 0.000 0.866 23 R HN 0.116 nan 8.270 nan 0.000 0.446 24 Y N 2.147 122.421 120.300 -0.042 0.000 2.365 24 Y HA 0.245 4.798 4.550 0.004 0.000 0.340 24 Y C 0.450 176.441 175.900 0.151 0.000 1.016 24 Y CA -0.658 57.460 58.100 0.030 0.000 1.196 24 Y CB 0.834 39.312 38.460 0.030 0.000 1.167 24 Y HN 0.020 nan 8.280 nan 0.000 0.509 25 Q N 1.812 121.779 119.800 0.280 0.000 2.458 25 Q HA 0.302 4.646 4.340 0.006 0.000 0.282 25 Q C -0.336 175.806 176.000 0.236 0.000 1.106 25 Q CA -1.017 54.934 55.803 0.247 0.000 0.814 25 Q CB 1.854 30.704 28.738 0.186 0.000 1.425 25 Q HN 0.748 nan 8.270 nan 0.000 0.437 26 N N 0.245 119.046 118.700 0.168 0.000 2.725 26 N HA -0.201 4.543 4.740 0.006 0.000 0.251 26 N C -0.815 174.743 175.510 0.080 0.000 1.031 26 N CA 0.384 53.498 53.050 0.106 0.000 0.720 26 N CB -1.472 37.065 38.487 0.083 0.000 0.930 26 N HN 0.380 nan 8.380 nan 0.000 0.543 27 L N 0.415 121.678 121.223 0.066 0.000 2.513 27 L HA 0.158 4.502 4.340 0.006 0.000 0.272 27 L C 0.916 177.721 176.870 -0.108 0.000 1.187 27 L CA 0.852 55.665 54.840 -0.046 0.000 0.895 27 L CB 0.926 42.910 42.059 -0.126 0.000 1.147 27 L HN 0.296 nan 8.230 nan 0.000 0.483 28 S N 5.194 120.816 115.700 -0.129 0.000 2.776 28 S HA 0.601 5.075 4.470 0.006 0.000 0.284 28 S C -2.660 171.856 174.600 -0.140 0.000 1.160 28 S CA -1.410 56.722 58.200 -0.113 0.000 1.051 28 S CB 1.239 64.410 63.200 -0.048 0.000 1.037 28 S HN 0.240 nan 8.310 nan 0.000 0.485 29 P HA 0.070 nan 4.420 nan 0.000 0.266 29 P C 0.131 177.395 177.300 -0.061 0.000 1.193 29 P CA -0.017 63.001 63.100 -0.136 0.000 0.770 29 P CB 0.859 32.498 31.700 -0.102 0.000 0.836 30 V N 1.166 121.064 119.914 -0.027 0.000 3.294 30 V HA 0.443 4.567 4.120 0.006 0.000 0.255 30 V C 0.309 176.409 176.094 0.010 0.000 1.528 30 V CA 0.965 63.262 62.300 -0.005 0.000 1.086 30 V CB 0.636 32.460 31.823 0.002 0.000 0.906 30 V HN 0.742 nan 8.190 nan 0.000 0.433 31 G N -0.273 108.540 108.800 0.023 0.000 2.761 31 G HA2 0.421 4.385 3.960 0.006 0.000 0.296 31 G HA3 0.421 4.385 3.960 0.006 0.000 0.296 31 G C -0.655 174.264 174.900 0.033 0.000 1.416 31 G CA 0.050 45.165 45.100 0.024 0.000 1.105 31 G HN 0.046 nan 8.290 nan 0.000 0.565 32 S N 1.319 117.030 115.700 0.018 0.000 4.175 32 S HA 0.425 4.899 4.470 0.006 0.000 0.193 32 S C 1.262 175.861 174.600 -0.002 0.000 1.373 32 S CA -0.041 58.167 58.200 0.013 0.000 0.908 32 S CB 0.314 63.515 63.200 0.002 0.000 1.547 32 S HN 1.018 nan 8.310 nan 0.000 0.440 33 G N 1.083 109.887 108.800 0.007 0.000 2.683 33 G HA2 0.444 4.407 3.960 0.006 0.000 0.260 33 G HA3 0.444 4.407 3.960 0.006 0.000 0.260 33 G C 0.665 175.527 174.900 -0.064 0.000 1.238 33 G CA -0.194 44.898 45.100 -0.012 0.000 0.934 33 G HN 0.629 nan 8.290 nan 0.000 0.534 34 A N -1.560 121.188 122.820 -0.121 0.000 2.382 34 A HA 0.443 4.766 4.320 0.006 0.000 0.228 34 A C 0.529 177.807 177.584 -0.509 0.000 1.217 34 A CA 0.034 51.894 52.037 -0.294 0.000 0.923 34 A CB 0.409 19.195 19.000 -0.357 0.000 0.979 34 A HN 0.528 nan 8.150 nan 0.000 0.515 35 Y N -0.415 119.860 120.300 -0.043 0.000 2.719 35 Y HA 0.491 5.044 4.550 0.006 0.000 0.251 35 Y C 0.898 176.739 175.900 -0.097 0.000 1.159 35 Y CA -0.207 57.854 58.100 -0.065 0.000 1.166 35 Y CB 0.929 39.348 38.460 -0.068 0.000 1.219 35 Y HN 0.377 nan 8.280 nan 0.000 0.551 36 G N -0.887 107.915 108.800 0.004 0.000 2.350 36 G HA2 0.280 4.244 3.960 0.006 0.000 0.304 36 G HA3 0.280 4.244 3.960 0.006 0.000 0.304 36 G C -1.338 173.566 174.900 0.007 0.000 1.421 36 G CA -1.030 44.043 45.100 -0.045 0.000 0.934 36 G HN -0.117 nan 8.290 nan 0.000 0.632 37 S N -1.320 114.406 115.700 0.043 0.000 2.565 37 S HA 0.787 5.261 4.470 0.006 0.000 0.290 37 S C -0.070 174.734 174.600 0.340 0.000 1.150 37 S CA -0.647 57.678 58.200 0.208 0.000 1.058 37 S CB 1.808 65.227 63.200 0.365 0.000 1.032 37 S HN 0.991 nan 8.310 nan 0.000 0.510 38 V N 1.650 121.734 119.914 0.283 0.000 2.588 38 V HA 0.432 4.555 4.120 0.006 0.000 0.304 38 V C -0.449 175.719 176.094 0.122 0.000 1.042 38 V CA -0.714 61.738 62.300 0.253 0.000 0.877 38 V CB 1.386 33.286 31.823 0.128 0.000 0.996 38 V HN 1.004 nan 8.190 nan 0.000 0.425 39 C N 3.431 122.764 119.300 0.055 0.000 2.435 39 C HA 0.843 5.307 4.460 0.006 0.000 0.333 39 C C 0.840 175.816 174.990 -0.024 0.000 1.202 39 C CA -0.764 58.172 59.018 -0.137 0.000 1.830 39 C CB 1.251 28.716 27.740 -0.459 0.000 2.326 39 C HN 1.010 nan 8.230 nan 0.000 0.507 40 A N 2.085 124.891 122.820 -0.023 0.000 2.401 40 A HA 0.748 5.072 4.320 0.006 0.000 0.259 40 A C 0.096 177.703 177.584 0.039 0.000 1.103 40 A CA 0.163 52.216 52.037 0.026 0.000 0.789 40 A CB 0.235 19.253 19.000 0.031 0.000 1.035 40 A HN 1.413 nan 8.150 nan 0.000 0.491 41 A N 1.333 124.213 122.820 0.100 0.000 2.564 41 A HA 0.775 5.098 4.320 0.006 0.000 0.288 41 A C -1.345 176.398 177.584 0.266 0.000 1.164 41 A CA -0.464 51.672 52.037 0.164 0.000 0.712 41 A CB 0.961 20.061 19.000 0.167 0.000 1.303 41 A HN 1.417 nan 8.150 nan 0.000 0.418 42 F N 1.154 121.179 119.950 0.126 0.000 2.449 42 F HA 0.540 5.070 4.527 0.006 0.000 0.342 42 F C -0.569 175.313 175.800 0.136 0.000 1.127 42 F CA -0.940 57.126 58.000 0.109 0.000 0.975 42 F CB 1.520 40.557 39.000 0.061 0.000 1.146 42 F HN 0.524 nan 8.300 nan 0.000 0.444 43 D N 3.941 124.043 120.400 -0.497 0.000 2.411 43 D HA 0.111 4.755 4.640 0.006 0.000 0.225 43 D C 1.183 177.001 176.300 -0.803 0.000 1.156 43 D CA 0.030 53.756 54.000 -0.456 0.000 0.874 43 D CB 1.139 41.835 40.800 -0.172 0.000 1.034 43 D HN 0.665 nan 8.370 nan 0.000 0.502 44 T N 0.328 114.523 114.554 -0.598 0.000 3.007 44 T HA -0.117 4.237 4.350 0.006 0.000 0.270 44 T C 1.747 176.275 174.700 -0.287 0.000 1.107 44 T CA 0.627 62.483 62.100 -0.406 0.000 1.118 44 T CB 0.038 68.813 68.868 -0.155 0.000 0.889 44 T HN 0.118 nan 8.240 nan 0.000 0.506 45 K N 1.224 121.441 120.400 -0.304 0.000 2.098 45 K HA 0.070 4.394 4.320 0.006 0.000 0.203 45 K C 2.893 179.401 176.600 -0.154 0.000 1.051 45 K CA 1.350 57.515 56.287 -0.202 0.000 0.957 45 K CB -0.666 31.711 32.500 -0.204 0.000 0.738 45 K HN 0.891 nan 8.250 nan 0.000 0.447 46 T N -3.642 110.805 114.554 -0.179 0.000 3.044 46 T HA 0.241 4.595 4.350 0.006 0.000 0.250 46 T C 1.561 176.203 174.700 -0.097 0.000 1.081 46 T CA 0.746 62.783 62.100 -0.104 0.000 1.040 46 T CB 0.428 69.255 68.868 -0.069 0.000 0.962 46 T HN 0.509 nan 8.240 nan 0.000 0.506 47 G N 1.528 110.202 108.800 -0.209 0.000 2.168 47 G HA2 -0.226 3.738 3.960 0.006 0.000 0.257 47 G HA3 -0.226 3.738 3.960 0.006 0.000 0.257 47 G C -0.083 174.802 174.900 -0.025 0.000 0.997 47 G CA 0.450 45.472 45.100 -0.130 0.000 0.708 47 G HN 0.640 nan 8.290 nan 0.000 0.520 48 L N -0.516 120.636 121.223 -0.118 0.000 2.379 48 L HA 0.555 4.899 4.340 0.006 0.000 0.269 48 L C 1.197 178.112 176.870 0.075 0.000 1.084 48 L CA -1.024 53.842 54.840 0.044 0.000 0.802 48 L CB 0.983 43.082 42.059 0.067 0.000 1.175 48 L HN 0.062 nan 8.230 nan 0.000 0.448 49 R N 1.554 122.182 120.500 0.214 0.000 2.265 49 R HA 0.452 4.795 4.340 0.006 0.000 0.314 49 R C -0.826 175.574 176.300 0.167 0.000 1.053 49 R CA -0.409 55.838 56.100 0.246 0.000 0.931 49 R CB 1.243 31.681 30.300 0.230 0.000 1.024 49 R HN 0.472 nan 8.270 nan 0.000 0.457 50 V N -0.584 119.419 119.914 0.149 0.000 2.864 50 V HA 0.859 4.983 4.120 0.006 0.000 0.314 50 V C -0.312 175.835 176.094 0.088 0.000 1.073 50 V CA -1.252 61.110 62.300 0.104 0.000 0.956 50 V CB 1.954 33.835 31.823 0.098 0.000 1.023 50 V HN 0.778 nan 8.190 nan 0.000 0.435 51 A N 2.674 125.533 122.820 0.065 0.000 2.276 51 A HA 0.828 5.152 4.320 0.006 0.000 0.316 51 A C -0.498 177.115 177.584 0.048 0.000 1.229 51 A CA -0.593 51.480 52.037 0.061 0.000 0.851 51 A CB 1.075 20.112 19.000 0.063 0.000 1.165 51 A HN 1.303 nan 8.150 nan 0.000 0.513 52 V N 2.930 122.898 119.914 0.089 0.000 2.448 52 V HA 0.447 4.571 4.120 0.006 0.000 0.295 52 V C 0.049 176.314 176.094 0.284 0.000 1.025 52 V CA -0.662 61.725 62.300 0.145 0.000 0.859 52 V CB 1.523 33.468 31.823 0.204 0.000 0.988 52 V HN 0.924 nan 8.190 nan 0.000 0.431 53 K N 3.867 124.350 120.400 0.138 0.000 2.244 53 K HA 0.502 4.826 4.320 0.006 0.000 0.260 53 K C -0.539 175.947 176.600 -0.190 0.000 0.951 53 K CA -0.743 55.582 56.287 0.064 0.000 0.826 53 K CB 1.379 33.873 32.500 -0.009 0.000 1.108 53 K HN 0.657 nan 8.250 nan 0.000 0.433 54 K N 6.792 126.922 120.400 -0.451 0.000 2.299 54 K HA 0.226 4.550 4.320 0.006 0.000 0.268 54 K C -0.577 175.669 176.600 -0.589 0.000 1.075 54 K CA -0.531 55.202 56.287 -0.923 0.000 0.936 54 K CB 0.450 32.029 32.500 -1.536 0.000 1.228 54 K HN 0.619 nan 8.250 nan 0.000 0.454 55 L N 3.866 124.783 121.223 -0.511 0.000 2.513 55 L HA 0.020 4.363 4.340 0.006 0.000 0.272 55 L C 0.650 177.307 176.870 -0.355 0.000 1.187 55 L CA -0.033 54.600 54.840 -0.345 0.000 0.895 55 L CB 0.487 42.349 42.059 -0.327 0.000 1.147 55 L HN 0.687 nan 8.230 nan 0.000 0.483 56 S N 4.572 120.130 115.700 -0.236 0.000 2.541 56 S HA 0.413 4.886 4.470 0.006 0.000 0.283 56 S C 0.414 174.908 174.600 -0.176 0.000 1.196 56 S CA -0.898 57.177 58.200 -0.209 0.000 1.062 56 S CB 1.558 64.668 63.200 -0.151 0.000 1.009 56 S HN 0.655 nan 8.310 nan 0.000 0.502 57 R N 0.754 121.139 120.500 -0.191 0.000 3.251 57 R HA -0.091 4.253 4.340 0.006 0.000 0.249 57 R C -2.063 174.101 176.300 -0.227 0.000 0.949 57 R CA 0.714 56.705 56.100 -0.183 0.000 0.645 57 R CB -2.620 27.578 30.300 -0.170 0.000 1.065 57 R HN 0.732 nan 8.270 nan 0.000 0.452 58 P HA -0.059 nan 4.420 nan 0.000 0.225 58 P C 0.418 177.234 177.300 -0.807 0.000 1.156 58 P CA 0.977 63.672 63.100 -0.675 0.000 0.787 58 P CB 0.161 31.225 31.700 -1.060 0.000 0.802 59 F N -1.029 118.883 119.950 -0.063 0.000 2.818 59 F HA 0.380 4.911 4.527 0.006 0.000 0.369 59 F C 1.821 177.602 175.800 -0.032 0.000 1.327 59 F CA -0.478 57.507 58.000 -0.025 0.000 1.211 59 F CB 0.290 39.263 39.000 -0.044 0.000 1.036 59 F HN -0.251 nan 8.300 nan 0.000 0.510 60 Q N 1.190 121.005 119.800 0.024 0.000 2.269 60 Q HA 0.047 4.390 4.340 0.006 0.000 0.201 60 Q C 0.727 176.724 176.000 -0.005 0.000 0.946 60 Q CA 0.668 56.446 55.803 -0.041 0.000 0.877 60 Q CB 0.421 29.050 28.738 -0.183 0.000 0.963 60 Q HN 0.440 nan 8.270 nan 0.000 0.472 61 S N -2.826 112.907 115.700 0.054 0.000 2.638 61 S HA 0.375 4.848 4.470 0.006 0.000 0.274 61 S C 0.724 175.420 174.600 0.160 0.000 1.157 61 S CA -0.760 57.504 58.200 0.106 0.000 0.826 61 S CB 0.056 63.321 63.200 0.109 0.000 1.139 61 S HN 0.093 nan 8.310 nan 0.000 0.474 62 I N 1.029 121.694 120.570 0.159 0.000 2.151 62 I HA -0.201 3.973 4.170 0.006 0.000 0.243 62 I C 1.994 178.145 176.117 0.058 0.000 1.080 62 I CA 1.343 62.756 61.300 0.188 0.000 1.339 62 I CB -0.436 37.693 38.000 0.213 0.000 1.039 62 I HN 0.602 nan 8.210 nan 0.000 0.409 63 I N 0.447 121.054 120.570 0.062 0.000 2.127 63 I HA -0.324 3.849 4.170 0.006 0.000 0.241 63 I C 2.607 178.658 176.117 -0.110 0.000 1.075 63 I CA 2.158 63.439 61.300 -0.032 0.000 1.334 63 I CB -1.756 36.248 38.000 0.006 0.000 1.040 63 I HN 0.304 nan 8.210 nan 0.000 0.405 64 H N 0.693 119.721 119.070 -0.070 0.000 2.389 64 H HA 0.018 4.578 4.556 0.006 0.000 0.299 64 H C 2.244 177.489 175.328 -0.139 0.000 1.081 64 H CA 1.548 57.538 56.048 -0.097 0.000 1.345 64 H CB -0.199 29.527 29.762 -0.059 0.000 1.393 64 H HN 0.366 nan 8.280 nan 0.000 0.520 65 A N 0.751 123.605 122.820 0.057 0.000 1.930 65 A HA -0.172 4.152 4.320 0.006 0.000 0.217 65 A C 2.178 179.703 177.584 -0.097 0.000 1.175 65 A CA 1.590 53.710 52.037 0.139 0.000 0.627 65 A CB -0.354 18.882 19.000 0.393 0.000 0.815 65 A HN 0.371 nan 8.150 nan 0.000 0.443 66 K N -0.381 119.702 120.400 -0.528 0.000 2.025 66 K HA -0.151 4.173 4.320 0.006 0.000 0.207 66 K C 2.322 178.693 176.600 -0.382 0.000 1.049 66 K CA 1.386 57.111 56.287 -0.937 0.000 0.933 66 K CB -0.209 31.604 32.500 -1.145 0.000 0.714 66 K HN 0.408 nan 8.250 nan 0.000 0.438 67 R N 0.055 120.379 120.500 -0.294 0.000 2.083 67 R HA -0.123 4.221 4.340 0.006 0.000 0.237 67 R C 1.971 178.142 176.300 -0.215 0.000 1.137 67 R CA 2.249 58.197 56.100 -0.254 0.000 0.951 67 R CB -0.394 29.702 30.300 -0.340 0.000 0.851 67 R HN 0.227 nan 8.270 nan 0.000 0.434 68 T N 0.026 114.466 114.554 -0.190 0.000 2.684 68 T HA -0.216 4.137 4.350 0.006 0.000 0.267 68 T C 1.350 176.026 174.700 -0.040 0.000 1.036 68 T CA 1.630 63.632 62.100 -0.163 0.000 1.148 68 T CB -0.513 68.186 68.868 -0.281 0.000 0.863 68 T HN 0.379 nan 8.240 nan 0.000 0.436 69 Y N 2.362 122.611 120.300 -0.084 0.000 2.114 69 Y HA -0.149 4.404 4.550 0.006 0.000 0.284 69 Y C 2.700 178.488 175.900 -0.187 0.000 1.143 69 Y CA 1.622 59.681 58.100 -0.068 0.000 1.135 69 Y CB -0.372 38.078 38.460 -0.016 0.000 0.980 69 Y HN -0.019 nan 8.280 nan 0.000 0.499 70 R N 0.519 120.861 120.500 -0.264 0.000 2.094 70 R HA -0.273 4.071 4.340 0.006 0.000 0.239 70 R C 2.338 178.530 176.300 -0.181 0.000 1.137 70 R CA 2.165 58.144 56.100 -0.202 0.000 0.943 70 R CB -0.592 29.752 30.300 0.072 0.000 0.850 70 R HN 0.579 nan 8.270 nan 0.000 0.433 71 E N 0.116 120.219 120.200 -0.162 0.000 2.048 71 E HA -0.260 4.094 4.350 0.006 0.000 0.202 71 E C 2.014 178.531 176.600 -0.138 0.000 1.021 71 E CA 1.782 58.096 56.400 -0.143 0.000 0.825 71 E CB -0.228 29.375 29.700 -0.161 0.000 0.756 71 E HN 0.300 nan 8.360 nan 0.000 0.454 72 L N 1.034 122.165 121.223 -0.154 0.000 2.079 72 L HA -0.168 4.176 4.340 0.006 0.000 0.210 72 L C 2.250 179.036 176.870 -0.141 0.000 1.081 72 L CA 1.671 56.436 54.840 -0.125 0.000 0.752 72 L CB -0.416 41.598 42.059 -0.076 0.000 0.896 72 L HN 0.073 nan 8.230 nan 0.000 0.433 73 R N -0.471 119.857 120.500 -0.286 0.000 2.073 73 R HA -0.094 4.250 4.340 0.006 0.000 0.234 73 R C 2.301 178.615 176.300 0.023 0.000 1.134 73 R CA 1.652 57.629 56.100 -0.205 0.000 0.952 73 R CB -1.071 28.937 30.300 -0.488 0.000 0.850 73 R HN 0.411 nan 8.270 nan 0.000 0.433 74 L N 0.606 121.796 121.223 -0.054 0.000 1.989 74 L HA -0.210 4.133 4.340 0.006 0.000 0.211 74 L C 2.523 179.324 176.870 -0.115 0.000 1.071 74 L CA 1.408 56.122 54.840 -0.210 0.000 0.749 74 L CB -0.564 41.302 42.059 -0.321 0.000 0.890 74 L HN 0.129 nan 8.230 nan 0.000 0.431 75 L N -0.716 120.476 121.223 -0.052 0.000 2.093 75 L HA -0.194 4.150 4.340 0.006 0.000 0.208 75 L C 2.587 179.508 176.870 0.086 0.000 1.085 75 L CA 1.192 56.043 54.840 0.017 0.000 0.755 75 L CB -0.485 41.575 42.059 0.002 0.000 0.904 75 L HN 0.199 nan 8.230 nan 0.000 0.435 76 K N -0.976 119.489 120.400 0.108 0.000 2.148 76 K HA -0.205 4.119 4.320 0.006 0.000 0.204 76 K C 2.026 178.757 176.600 0.217 0.000 1.050 76 K CA 1.213 57.627 56.287 0.212 0.000 0.942 76 K CB -0.091 32.535 32.500 0.210 0.000 0.724 76 K HN 0.276 nan 8.250 nan 0.000 0.446 77 H N -0.349 118.765 119.070 0.073 0.000 2.465 77 H HA 0.143 4.702 4.556 0.006 0.000 0.289 77 H C 0.144 175.531 175.328 0.098 0.000 1.022 77 H CA 0.431 56.523 56.048 0.074 0.000 1.340 77 H CB 0.353 30.131 29.762 0.026 0.000 1.437 77 H HN -0.104 nan 8.280 nan 0.000 0.539 78 M N 2.141 121.803 119.600 0.104 0.000 2.429 78 M HA 0.082 4.566 4.480 0.006 0.000 0.334 78 M C -0.607 175.759 176.300 0.111 0.000 1.560 78 M CA 0.699 56.099 55.300 0.167 0.000 1.291 78 M CB -0.212 32.470 32.600 0.137 0.000 1.754 78 M HN 0.144 nan 8.290 nan 0.000 0.456 79 K N 3.273 123.727 120.400 0.090 0.000 2.562 79 K HA 0.340 4.664 4.320 0.006 0.000 0.206 79 K C -0.734 175.733 176.600 -0.222 0.000 1.033 79 K CA -0.347 55.929 56.287 -0.017 0.000 1.029 79 K CB 1.358 33.865 32.500 0.013 0.000 1.393 79 K HN 0.555 nan 8.250 nan 0.000 0.539 80 H N 0.742 119.574 119.070 -0.397 0.000 3.079 80 H HA 0.108 4.667 4.556 0.006 0.000 0.356 80 H C -0.123 175.042 175.328 -0.271 0.000 1.221 80 H CA -0.301 55.422 56.048 -0.542 0.000 1.185 80 H CB 1.790 30.880 29.762 -1.119 0.000 1.882 80 H HN 0.397 nan 8.280 nan 0.000 0.543 81 E N 1.622 121.554 120.200 -0.448 0.000 2.150 81 E HA -0.094 4.260 4.350 0.006 0.000 0.193 81 E C 0.316 176.882 176.600 -0.057 0.000 0.985 81 E CA 1.129 57.399 56.400 -0.217 0.000 0.814 81 E CB 0.194 29.734 29.700 -0.267 0.000 0.752 81 E HN 0.497 nan 8.360 nan 0.000 0.466 82 N N -0.201 118.587 118.700 0.147 0.000 2.238 82 N HA 0.099 4.842 4.740 0.006 0.000 0.222 82 N C -1.307 174.214 175.510 0.020 0.000 1.133 82 N CA -0.218 52.862 53.050 0.051 0.000 0.854 82 N CB 1.328 39.816 38.487 0.002 0.000 1.041 82 N HN -0.158 nan 8.380 nan 0.000 0.510 83 V N 1.223 121.173 119.914 0.060 0.000 2.638 83 V HA 0.333 4.456 4.120 0.006 0.000 0.306 83 V C -0.078 176.071 176.094 0.091 0.000 1.052 83 V CA -0.939 61.400 62.300 0.065 0.000 0.885 83 V CB 2.294 34.163 31.823 0.078 0.000 0.999 83 V HN 0.084 nan 8.190 nan 0.000 0.424 84 I N 4.146 124.782 120.570 0.110 0.000 2.581 84 I HA 0.411 4.585 4.170 0.006 0.000 0.285 84 I C 1.084 177.283 176.117 0.138 0.000 1.129 84 I CA 1.282 62.654 61.300 0.120 0.000 1.397 84 I CB 0.496 38.555 38.000 0.098 0.000 1.399 84 I HN 0.820 nan 8.210 nan 0.000 0.537 85 G N 6.076 114.954 108.800 0.130 0.000 3.175 85 G HA2 0.663 4.627 3.960 0.006 0.000 0.255 85 G HA3 0.663 4.627 3.960 0.006 0.000 0.255 85 G C -1.504 173.456 174.900 0.100 0.000 1.352 85 G CA -0.603 44.568 45.100 0.118 0.000 1.037 85 G HN 0.283 nan 8.290 nan 0.000 0.556 86 L N 0.643 121.939 121.223 0.122 0.000 2.316 86 L HA 0.472 4.816 4.340 0.006 0.000 0.280 86 L C 0.985 177.965 176.870 0.183 0.000 1.006 86 L CA -0.391 54.501 54.840 0.087 0.000 0.836 86 L CB 1.316 43.404 42.059 0.048 0.000 1.221 86 L HN 0.510 nan 8.230 nan 0.000 0.418 87 L N 2.073 123.339 121.223 0.071 0.000 2.240 87 L HA 0.115 4.459 4.340 0.006 0.000 0.211 87 L C -0.010 177.011 176.870 0.251 0.000 1.106 87 L CA 0.786 55.698 54.840 0.120 0.000 0.793 87 L CB 0.049 42.080 42.059 -0.047 0.000 0.927 87 L HN 0.628 nan 8.230 nan 0.000 0.446 88 D N -2.296 118.121 120.400 0.030 0.000 2.648 88 D HA 0.424 5.068 4.640 0.006 0.000 0.244 88 D C -1.667 174.376 176.300 -0.429 0.000 1.244 88 D CA -0.216 53.718 54.000 -0.110 0.000 0.772 88 D CB 2.452 43.411 40.800 0.265 0.000 1.379 88 D HN -0.303 nan 8.370 nan 0.000 0.428 89 V N 2.790 122.389 119.914 -0.526 0.000 2.851 89 V HA 0.898 5.021 4.120 0.006 0.000 0.307 89 V C -1.711 174.392 176.094 0.015 0.000 1.129 89 V CA -0.471 61.628 62.300 -0.335 0.000 0.932 89 V CB 1.270 32.821 31.823 -0.452 0.000 1.024 89 V HN 0.564 nan 8.190 nan 0.000 0.426 90 F N 2.499 122.498 119.950 0.081 0.000 2.686 90 F HA 0.910 5.440 4.527 0.005 0.000 0.311 90 F C -0.812 175.188 175.800 0.333 0.000 1.128 90 F CA -0.579 57.547 58.000 0.210 0.000 0.946 90 F CB 1.787 40.941 39.000 0.257 0.000 1.336 90 F HN 0.575 nan 8.300 nan 0.000 0.457 91 T N 1.370 116.294 114.554 0.616 0.000 2.933 91 T HA 0.475 4.829 4.350 0.006 0.000 0.305 91 T C -2.317 172.537 174.700 0.257 0.000 1.092 91 T CA -1.790 60.617 62.100 0.513 0.000 1.008 91 T CB 1.933 71.136 68.868 0.559 0.000 1.102 91 T HN 0.559 nan 8.240 nan 0.000 0.469 92 P HA 0.146 nan 4.420 nan 0.000 0.226 92 P C 0.392 177.496 177.300 -0.326 0.000 1.153 92 P CA 0.151 62.828 63.100 -0.705 0.000 0.777 92 P CB -0.149 31.319 31.700 -0.385 0.000 0.794 93 A N 1.021 123.845 122.820 0.007 0.000 2.477 93 A HA 0.084 4.408 4.320 0.006 0.000 0.246 93 A C 1.266 178.918 177.584 0.113 0.000 1.078 93 A CA -0.178 51.918 52.037 0.099 0.000 0.770 93 A CB -0.018 19.139 19.000 0.263 0.000 1.011 93 A HN 0.106 nan 8.150 nan 0.000 0.494 94 R N 1.172 121.713 120.500 0.069 0.000 2.300 94 R HA 0.212 4.556 4.340 0.006 0.000 0.199 94 R C 0.439 176.802 176.300 0.105 0.000 0.920 94 R CA 0.771 56.919 56.100 0.080 0.000 1.046 94 R CB 0.187 30.512 30.300 0.042 0.000 0.984 94 R HN 0.566 nan 8.270 nan 0.000 0.493 95 S N -0.983 114.760 115.700 0.072 0.000 2.615 95 S HA 0.254 4.728 4.470 0.006 0.000 0.269 95 S C 0.115 174.545 174.600 -0.283 0.000 1.161 95 S CA -0.784 57.392 58.200 -0.040 0.000 0.817 95 S CB 1.335 64.511 63.200 -0.040 0.000 1.131 95 S HN 0.123 nan 8.310 nan 0.000 0.467 96 L N 1.607 122.497 121.223 -0.554 0.000 2.141 96 L HA -0.014 4.330 4.340 0.006 0.000 0.209 96 L C 1.752 178.464 176.870 -0.263 0.000 1.094 96 L CA 1.638 56.044 54.840 -0.724 0.000 0.763 96 L CB -0.249 41.423 42.059 -0.644 0.000 0.908 96 L HN 0.760 nan 8.230 nan 0.000 0.437 97 E N 0.038 120.138 120.200 -0.166 0.000 2.150 97 E HA -0.235 4.118 4.350 0.006 0.000 0.193 97 E C 1.565 178.132 176.600 -0.054 0.000 0.985 97 E CA 1.367 57.712 56.400 -0.092 0.000 0.814 97 E CB -0.041 29.617 29.700 -0.070 0.000 0.752 97 E HN 0.650 nan 8.360 nan 0.000 0.466 98 E N 0.075 120.257 120.200 -0.031 0.000 2.481 98 E HA -0.001 4.352 4.350 0.006 0.000 0.198 98 E C -0.222 176.411 176.600 0.056 0.000 1.027 98 E CA -0.474 55.928 56.400 0.003 0.000 0.900 98 E CB -0.110 29.594 29.700 0.007 0.000 0.993 98 E HN 0.142 nan 8.360 nan 0.000 0.482 99 F N 2.664 122.545 119.950 -0.115 0.000 2.494 99 F HA 0.214 4.744 4.527 0.006 0.000 0.369 99 F C 0.433 176.223 175.800 -0.016 0.000 1.098 99 F CA -0.073 57.894 58.000 -0.056 0.000 1.154 99 F CB 0.441 39.344 39.000 -0.162 0.000 1.103 99 F HN -0.122 nan 8.300 nan 0.000 0.549 100 N N 2.956 121.432 118.700 -0.373 0.000 2.249 100 N HA 0.026 4.769 4.740 0.006 0.000 0.239 100 N C -1.020 174.328 175.510 -0.270 0.000 1.185 100 N CA 0.054 52.928 53.050 -0.292 0.000 0.825 100 N CB 0.500 38.914 38.487 -0.121 0.000 1.372 100 N HN 0.487 nan 8.380 nan 0.000 0.472 101 D N 1.058 121.312 120.400 -0.243 0.000 2.362 101 D HA 0.399 5.043 4.640 0.006 0.000 0.247 101 D C -0.422 175.803 176.300 -0.126 0.000 1.050 101 D CA -0.284 53.579 54.000 -0.228 0.000 0.839 101 D CB 3.204 43.888 40.800 -0.194 0.000 1.283 101 D HN -0.288 nan 8.370 nan 0.000 0.477 102 V N 2.507 122.258 119.914 -0.272 0.000 2.448 102 V HA 0.359 4.483 4.120 0.006 0.000 0.295 102 V C -0.974 174.834 176.094 -0.475 0.000 1.025 102 V CA -0.737 61.462 62.300 -0.167 0.000 0.859 102 V CB 0.947 32.723 31.823 -0.078 0.000 0.988 102 V HN 0.394 nan 8.190 nan 0.000 0.431 103 Y N 4.555 124.561 120.300 -0.491 0.000 2.393 103 Y HA 0.725 5.278 4.550 0.005 0.000 0.341 103 Y C -0.076 175.440 175.900 -0.640 0.000 0.988 103 Y CA -0.744 56.926 58.100 -0.716 0.000 1.078 103 Y CB 1.803 39.455 38.460 -1.346 0.000 1.203 103 Y HN 0.430 nan 8.280 nan 0.000 0.453 104 L N 3.793 124.852 121.223 -0.273 0.000 2.346 104 L HA 0.784 5.128 4.340 0.006 0.000 0.276 104 L C -1.026 175.763 176.870 -0.135 0.000 1.006 104 L CA -1.127 53.588 54.840 -0.208 0.000 0.817 104 L CB 1.774 43.743 42.059 -0.149 0.000 1.272 104 L HN 0.292 nan 8.230 nan 0.000 0.421 105 V N 1.205 121.047 119.914 -0.119 0.000 2.604 105 V HA 0.736 4.859 4.120 0.006 0.000 0.305 105 V C -0.115 175.948 176.094 -0.050 0.000 1.043 105 V CA -0.332 61.925 62.300 -0.071 0.000 0.888 105 V CB 1.907 33.699 31.823 -0.052 0.000 0.995 105 V HN 0.867 nan 8.190 nan 0.000 0.429 106 T N 1.084 115.617 114.554 -0.036 0.000 2.787 106 T HA 0.406 4.760 4.350 0.006 0.000 0.297 106 T C -0.911 173.760 174.700 -0.049 0.000 1.221 106 T CA -0.595 61.474 62.100 -0.052 0.000 1.006 106 T CB 1.272 70.151 68.868 0.017 0.000 1.328 106 T HN 0.752 nan 8.240 nan 0.000 0.509 107 H N 1.490 120.595 119.070 0.057 0.000 3.001 107 H HA 0.158 4.718 4.556 0.006 0.000 0.334 107 H C 0.065 175.424 175.328 0.051 0.000 1.034 107 H CA -0.033 56.048 56.048 0.055 0.000 1.420 107 H CB 0.495 30.282 29.762 0.043 0.000 1.405 107 H HN 0.262 nan 8.280 nan 0.000 0.593 108 L N 4.844 126.173 121.223 0.177 0.000 2.360 108 L HA 0.076 4.420 4.340 0.006 0.000 0.276 108 L C -0.269 176.663 176.870 0.103 0.000 1.121 108 L CA 0.174 55.086 54.840 0.121 0.000 0.845 108 L CB 0.180 42.306 42.059 0.111 0.000 1.143 108 L HN 0.466 nan 8.230 nan 0.000 0.452 109 M N 3.845 123.489 119.600 0.072 0.000 2.436 109 M HA 0.356 4.840 4.480 0.006 0.000 0.331 109 M C 1.189 177.507 176.300 0.030 0.000 1.135 109 M CA -0.380 54.946 55.300 0.044 0.000 0.987 109 M CB 1.087 33.704 32.600 0.029 0.000 1.687 109 M HN 0.661 nan 8.290 nan 0.000 0.445 110 G N 1.667 110.479 108.800 0.019 0.000 2.394 110 G HA2 0.312 4.275 3.960 0.006 0.000 0.215 110 G HA3 0.312 4.275 3.960 0.006 0.000 0.215 110 G C 0.316 175.220 174.900 0.006 0.000 1.165 110 G CA 0.880 45.989 45.100 0.015 0.000 0.784 110 G HN 0.836 nan 8.290 nan 0.000 0.535 111 A N -0.372 122.447 122.820 -0.003 0.000 2.586 111 A HA 0.567 4.890 4.320 0.006 0.000 0.290 111 A C -1.406 176.165 177.584 -0.021 0.000 1.086 111 A CA -0.151 51.881 52.037 -0.009 0.000 0.665 111 A CB 0.761 19.755 19.000 -0.011 0.000 1.279 111 A HN 0.211 nan 8.150 nan 0.000 0.423 112 D N -0.513 119.872 120.400 -0.026 0.000 2.451 112 D HA 0.368 5.011 4.640 0.006 0.000 0.259 112 D C 0.864 177.135 176.300 -0.047 0.000 1.201 112 D CA -0.536 53.438 54.000 -0.043 0.000 1.028 112 D CB 0.355 41.127 40.800 -0.048 0.000 1.095 112 D HN 0.357 nan 8.370 nan 0.000 0.539 113 L N 0.130 121.313 121.223 -0.066 0.000 2.217 113 L HA -0.046 4.297 4.340 0.006 0.000 0.211 113 L C 1.608 178.453 176.870 -0.042 0.000 1.107 113 L CA 1.342 56.145 54.840 -0.062 0.000 0.783 113 L CB -0.898 41.108 42.059 -0.089 0.000 0.919 113 L HN 0.341 nan 8.230 nan 0.000 0.442 114 N N 0.325 119.001 118.700 -0.041 0.000 2.036 114 N HA -0.276 4.468 4.740 0.006 0.000 0.195 114 N C 1.612 177.122 175.510 -0.001 0.000 1.037 114 N CA 1.620 54.664 53.050 -0.011 0.000 0.855 114 N CB -0.576 37.906 38.487 -0.008 0.000 1.033 114 N HN 0.475 nan 8.380 nan 0.000 0.423 115 N N 0.526 119.221 118.700 -0.009 0.000 2.609 115 N HA -0.045 4.699 4.740 0.006 0.000 0.190 115 N C 1.267 176.773 175.510 -0.008 0.000 1.157 115 N CA 0.265 53.312 53.050 -0.005 0.000 0.918 115 N CB 0.200 38.683 38.487 -0.007 0.000 0.978 115 N HN 0.328 nan 8.380 nan 0.000 0.448 116 I N -0.870 119.692 120.570 -0.013 0.000 2.947 116 I HA -0.093 4.081 4.170 0.006 0.000 0.263 116 I C 2.067 178.180 176.117 -0.007 0.000 1.130 116 I CA 0.240 61.529 61.300 -0.017 0.000 1.448 116 I CB -0.244 37.739 38.000 -0.029 0.000 1.222 116 I HN -0.101 nan 8.210 nan 0.000 0.453 117 V N 1.861 121.775 119.914 0.001 0.000 2.626 117 V HA -0.204 3.919 4.120 0.006 0.000 0.252 117 V C 2.445 178.552 176.094 0.021 0.000 1.067 117 V CA 1.717 64.026 62.300 0.015 0.000 1.081 117 V CB -0.462 31.375 31.823 0.023 0.000 0.686 117 V HN 0.288 nan 8.190 nan 0.000 0.468 118 K N -0.752 119.660 120.400 0.021 0.000 2.031 118 K HA -0.048 4.276 4.320 0.006 0.000 0.205 118 K C 2.110 178.720 176.600 0.018 0.000 1.049 118 K CA 1.756 58.058 56.287 0.025 0.000 0.939 118 K CB -0.864 31.653 32.500 0.028 0.000 0.717 118 K HN 0.537 nan 8.250 nan 0.000 0.438 119 C N 0.502 119.808 119.300 0.010 0.000 2.507 119 C HA 0.080 4.543 4.460 0.006 0.000 0.280 119 C C 1.455 176.447 174.990 0.004 0.000 1.345 119 C CA -0.243 58.778 59.018 0.006 0.000 1.736 119 C CB -0.177 27.564 27.740 0.001 0.000 2.060 119 C HN 0.430 nan 8.230 nan 0.000 0.498 120 Q N 0.839 120.639 119.800 -0.001 0.000 2.214 120 Q HA 0.548 4.892 4.340 0.006 0.000 0.251 120 Q C -0.220 175.787 176.000 0.012 0.000 0.936 120 Q CA 0.248 56.048 55.803 -0.005 0.000 0.894 120 Q CB 0.716 29.434 28.738 -0.033 0.000 1.252 120 Q HN 0.397 nan 8.270 nan 0.000 0.448 121 K N 2.794 123.207 120.400 0.023 0.000 2.263 121 K HA 0.472 4.795 4.320 0.006 0.000 0.272 121 K C -0.941 175.706 176.600 0.078 0.000 1.033 121 K CA -0.366 55.947 56.287 0.045 0.000 0.884 121 K CB 0.130 32.656 32.500 0.044 0.000 1.107 121 K HN 0.669 nan 8.250 nan 0.000 0.460 122 L N 3.698 124.978 121.223 0.095 0.000 2.257 122 L HA 0.323 4.666 4.340 0.006 0.000 0.290 122 L C 1.225 178.209 176.870 0.190 0.000 1.044 122 L CA -0.936 54.005 54.840 0.169 0.000 0.810 122 L CB 1.520 43.659 42.059 0.133 0.000 1.193 122 L HN 0.971 nan 8.230 nan 0.000 0.425 123 T N -2.154 112.563 114.554 0.272 0.000 2.856 123 T HA -0.032 4.322 4.350 0.006 0.000 0.306 123 T C 0.853 175.602 174.700 0.082 0.000 1.062 123 T CA -0.489 61.675 62.100 0.107 0.000 1.083 123 T CB 1.173 70.019 68.868 -0.037 0.000 0.984 123 T HN 0.633 nan 8.240 nan 0.000 0.542 124 D N 0.514 120.948 120.400 0.056 0.000 2.182 124 D HA -0.119 4.525 4.640 0.006 0.000 0.201 124 D C 1.284 177.622 176.300 0.064 0.000 0.986 124 D CA 1.427 55.482 54.000 0.091 0.000 0.847 124 D CB -0.232 40.623 40.800 0.092 0.000 0.942 124 D HN 0.707 nan 8.370 nan 0.000 0.467 125 D N -1.456 118.926 120.400 -0.031 0.000 2.117 125 D HA -0.123 4.520 4.640 0.006 0.000 0.197 125 D C 1.671 177.999 176.300 0.047 0.000 0.987 125 D CA 1.147 55.120 54.000 -0.045 0.000 0.829 125 D CB -0.285 40.404 40.800 -0.185 0.000 0.961 125 D HN 0.501 nan 8.370 nan 0.000 0.460 126 H N -0.532 118.624 119.070 0.143 0.000 2.389 126 H HA -0.014 4.546 4.556 0.007 0.000 0.299 126 H C 2.089 177.516 175.328 0.164 0.000 1.081 126 H CA 0.722 56.866 56.048 0.161 0.000 1.345 126 H CB 0.064 29.895 29.762 0.115 0.000 1.393 126 H HN -0.038 nan 8.280 nan 0.000 0.520 127 V N 0.995 121.062 119.914 0.256 0.000 2.343 127 V HA -0.284 3.840 4.120 0.006 0.000 0.247 127 V C 2.184 178.442 176.094 0.274 0.000 1.051 127 V CA 1.784 64.221 62.300 0.228 0.000 1.036 127 V CB -0.535 31.419 31.823 0.218 0.000 0.654 127 V HN 0.470 nan 8.190 nan 0.000 0.451 128 Q N -1.037 118.903 119.800 0.233 0.000 2.030 128 Q HA -0.247 4.097 4.340 0.006 0.000 0.204 128 Q C 2.214 178.399 176.000 0.308 0.000 0.986 128 Q CA 2.279 58.216 55.803 0.224 0.000 0.843 128 Q CB -0.326 28.465 28.738 0.088 0.000 0.904 128 Q HN 0.620 nan 8.270 nan 0.000 0.420 129 F N 1.050 120.932 119.950 -0.113 0.000 2.134 129 F HA -0.158 4.373 4.527 0.006 0.000 0.299 129 F C 1.776 177.501 175.800 -0.125 0.000 1.097 129 F CA 1.189 58.923 58.000 -0.443 0.000 1.264 129 F CB -0.296 38.455 39.000 -0.414 0.000 1.001 129 F HN -0.021 nan 8.300 nan 0.000 0.479 130 L N -0.450 120.733 121.223 -0.067 0.000 1.994 130 L HA -0.255 4.089 4.340 0.006 0.000 0.208 130 L C 2.497 179.298 176.870 -0.115 0.000 1.071 130 L CA 0.875 55.621 54.840 -0.156 0.000 0.745 130 L CB -0.813 41.225 42.059 -0.034 0.000 0.892 130 L HN 0.071 nan 8.230 nan 0.000 0.431 131 I N -0.703 119.899 120.570 0.053 0.000 2.179 131 I HA -0.336 3.837 4.170 0.006 0.000 0.242 131 I C 2.553 178.614 176.117 -0.094 0.000 1.088 131 I CA 1.664 63.016 61.300 0.086 0.000 1.357 131 I CB -1.327 36.878 38.000 0.341 0.000 1.051 131 I HN 0.269 nan 8.210 nan 0.000 0.409 132 Y N 2.053 122.174 120.300 -0.299 0.000 2.151 132 Y HA -0.305 4.249 4.550 0.006 0.000 0.284 132 Y C 2.756 178.406 175.900 -0.417 0.000 1.166 132 Y CA 2.030 59.724 58.100 -0.677 0.000 1.163 132 Y CB -0.415 37.745 38.460 -0.501 0.000 0.974 132 Y HN 0.255 nan 8.280 nan 0.000 0.511 133 Q N -0.140 119.404 119.800 -0.427 0.000 2.084 133 Q HA -0.166 4.177 4.340 0.006 0.000 0.202 133 Q C 2.334 178.108 176.000 -0.376 0.000 0.978 133 Q CA 2.074 57.603 55.803 -0.457 0.000 0.844 133 Q CB -0.215 28.232 28.738 -0.485 0.000 0.898 133 Q HN 0.582 nan 8.270 nan 0.000 0.426 134 I N 0.572 120.959 120.570 -0.306 0.000 2.163 134 I HA -0.319 3.855 4.170 0.006 0.000 0.243 134 I C 2.122 178.075 176.117 -0.274 0.000 1.085 134 I CA 1.197 62.347 61.300 -0.251 0.000 1.347 134 I CB -0.266 37.620 38.000 -0.190 0.000 1.044 134 I HN 0.194 nan 8.210 nan 0.000 0.408 135 L N -0.020 121.010 121.223 -0.322 0.000 2.141 135 L HA -0.159 4.184 4.340 0.006 0.000 0.209 135 L C 2.745 179.415 176.870 -0.334 0.000 1.094 135 L CA 1.071 55.730 54.840 -0.302 0.000 0.763 135 L CB -0.499 41.370 42.059 -0.316 0.000 0.908 135 L HN 0.187 nan 8.230 nan 0.000 0.437 136 R N 0.171 120.392 120.500 -0.466 0.000 2.075 136 R HA -0.122 4.222 4.340 0.006 0.000 0.232 136 R C 2.273 178.404 176.300 -0.282 0.000 1.126 136 R CA 1.393 57.276 56.100 -0.362 0.000 0.963 136 R CB -0.398 29.617 30.300 -0.476 0.000 0.858 136 R HN 0.376 nan 8.270 nan 0.000 0.435 137 G N 0.642 109.251 108.800 -0.319 0.000 2.402 137 G HA2 -0.209 3.755 3.960 0.006 0.000 0.216 137 G HA3 -0.209 3.755 3.960 0.006 0.000 0.216 137 G C 1.422 176.146 174.900 -0.293 0.000 1.162 137 G CA 0.362 45.220 45.100 -0.403 0.000 0.777 137 G HN 0.205 nan 8.290 nan 0.000 0.539 138 L N 0.102 121.156 121.223 -0.281 0.000 2.056 138 L HA -0.033 4.311 4.340 0.006 0.000 0.207 138 L C 2.854 179.494 176.870 -0.383 0.000 1.078 138 L CA 1.389 55.995 54.840 -0.389 0.000 0.749 138 L CB -0.316 41.487 42.059 -0.427 0.000 0.901 138 L HN 0.218 nan 8.230 nan 0.000 0.433 139 K N -0.346 119.926 120.400 -0.212 0.000 2.074 139 K HA -0.295 4.029 4.320 0.006 0.000 0.209 139 K C 2.241 178.824 176.600 -0.029 0.000 1.048 139 K CA 2.036 58.280 56.287 -0.072 0.000 0.926 139 K CB -0.303 32.184 32.500 -0.022 0.000 0.713 139 K HN 0.212 nan 8.250 nan 0.000 0.444 140 Y N 1.192 121.362 120.300 -0.217 0.000 2.163 140 Y HA -0.153 4.401 4.550 0.006 0.000 0.288 140 Y C 1.960 177.795 175.900 -0.108 0.000 1.136 140 Y CA 1.693 59.680 58.100 -0.188 0.000 1.147 140 Y CB -0.151 38.034 38.460 -0.458 0.000 0.987 140 Y HN -0.010 nan 8.280 nan 0.000 0.509 141 I N -0.381 120.173 120.570 -0.025 0.000 2.163 141 I HA -0.389 3.785 4.170 0.006 0.000 0.243 141 I C 2.214 178.359 176.117 0.047 0.000 1.085 141 I CA 2.003 63.305 61.300 0.003 0.000 1.347 141 I CB -0.642 37.442 38.000 0.140 0.000 1.044 141 I HN 0.347 nan 8.210 nan 0.000 0.408 142 H N -0.189 118.881 119.070 0.000 0.000 2.423 142 H HA -0.115 4.444 4.556 0.006 0.000 0.297 142 H C 2.486 177.801 175.328 -0.021 0.000 1.075 142 H CA 1.155 57.208 56.048 0.009 0.000 1.342 142 H CB 0.038 29.818 29.762 0.030 0.000 1.395 142 H HN 0.385 nan 8.280 nan 0.000 0.530 143 S N 0.583 116.318 115.700 0.059 0.000 2.474 143 S HA -0.022 4.451 4.470 0.006 0.000 0.235 143 S C 1.992 176.572 174.600 -0.034 0.000 0.997 143 S CA 0.592 58.791 58.200 -0.001 0.000 0.949 143 S CB 0.060 63.235 63.200 -0.041 0.000 0.766 143 S HN 0.409 nan 8.310 nan 0.000 0.517 144 A N 0.834 123.613 122.820 -0.068 0.000 2.275 144 A HA 0.282 4.606 4.320 0.006 0.000 0.212 144 A C 0.518 178.139 177.584 0.061 0.000 1.201 144 A CA 0.248 52.272 52.037 -0.021 0.000 0.843 144 A CB -0.258 18.670 19.000 -0.120 0.000 0.873 144 A HN 0.382 nan 8.150 nan 0.000 0.492 145 D N -0.875 119.558 120.400 0.056 0.000 2.835 145 D HA -0.136 4.507 4.640 0.006 0.000 0.230 145 D C -0.489 175.857 176.300 0.078 0.000 1.130 145 D CA 0.976 55.014 54.000 0.063 0.000 0.738 145 D CB -1.280 39.554 40.800 0.055 0.000 1.090 145 D HN 0.536 nan 8.370 nan 0.000 0.433 146 I N 0.802 121.419 120.570 0.079 0.000 2.433 146 I HA 0.381 4.554 4.170 0.006 0.000 0.292 146 I C 0.739 176.974 176.117 0.196 0.000 1.001 146 I CA -0.817 60.528 61.300 0.075 0.000 1.119 146 I CB 1.661 39.613 38.000 -0.080 0.000 1.289 146 I HN -0.144 nan 8.210 nan 0.000 0.438 147 I N 4.902 125.586 120.570 0.190 0.000 2.359 147 I HA 0.191 4.365 4.170 0.006 0.000 0.294 147 I C 1.304 177.624 176.117 0.338 0.000 0.987 147 I CA -0.523 60.938 61.300 0.268 0.000 1.225 147 I CB 1.275 39.403 38.000 0.214 0.000 1.366 147 I HN 0.681 nan 8.210 nan 0.000 0.466 148 H N 6.655 125.923 119.070 0.330 0.000 2.293 148 H HA -0.067 4.493 4.556 0.006 0.000 0.300 148 H C 1.278 176.700 175.328 0.156 0.000 1.082 148 H CA 2.196 58.411 56.048 0.278 0.000 1.308 148 H CB 0.397 30.207 29.762 0.080 0.000 1.375 148 H HN 0.659 nan 8.280 nan 0.000 0.495 149 R N -1.301 119.387 120.500 0.313 0.000 3.789 149 R HA -0.187 4.157 4.340 0.006 0.000 0.414 149 R C -0.204 176.182 176.300 0.143 0.000 0.593 149 R CA 1.537 57.726 56.100 0.148 0.000 1.562 149 R CB -1.356 28.996 30.300 0.087 0.000 2.091 149 R HN 0.331 nan 8.270 nan 0.000 0.382 150 D N 0.450 121.049 120.400 0.332 0.000 2.952 150 D HA 0.277 4.921 4.640 0.006 0.000 0.373 150 D C -0.702 175.609 176.300 0.019 0.000 1.360 150 D CA -0.174 53.934 54.000 0.181 0.000 0.788 150 D CB 0.356 41.241 40.800 0.141 0.000 1.192 150 D HN 0.094 nan 8.370 nan 0.000 0.462 151 L N 1.879 122.969 121.223 -0.222 0.000 2.455 151 L HA 0.236 4.579 4.340 0.006 0.000 0.272 151 L C 0.289 176.986 176.870 -0.287 0.000 1.174 151 L CA 0.616 55.171 54.840 -0.475 0.000 0.869 151 L CB 0.281 42.099 42.059 -0.400 0.000 1.130 151 L HN 0.192 nan 8.230 nan 0.000 0.474 152 K N 2.250 122.418 120.400 -0.387 0.000 2.625 152 K HA 0.344 4.668 4.320 0.006 0.000 0.284 152 K C -2.769 173.550 176.600 -0.468 0.000 0.984 152 K CA -1.446 54.488 56.287 -0.588 0.000 0.865 152 K CB 0.949 33.138 32.500 -0.518 0.000 1.468 152 K HN -0.050 nan 8.250 nan 0.000 0.407 153 P HA -0.259 nan 4.420 nan 0.000 0.217 153 P C 1.088 178.273 177.300 -0.190 0.000 1.148 153 P CA 1.963 64.892 63.100 -0.284 0.000 0.834 153 P CB 0.076 31.645 31.700 -0.219 0.000 0.783 154 S N -2.543 113.050 115.700 -0.178 0.000 2.561 154 S HA 0.018 4.491 4.470 0.006 0.000 0.225 154 S C 1.571 176.107 174.600 -0.105 0.000 0.977 154 S CA 0.475 58.608 58.200 -0.112 0.000 0.926 154 S CB -0.873 62.277 63.200 -0.084 0.000 0.769 154 S HN 0.053 nan 8.310 nan 0.000 0.533 155 N N 1.076 119.689 118.700 -0.144 0.000 2.336 155 N HA 0.309 5.053 4.740 0.006 0.000 0.189 155 N C -0.555 174.866 175.510 -0.148 0.000 1.113 155 N CA 0.207 53.178 53.050 -0.131 0.000 0.858 155 N CB 0.101 38.493 38.487 -0.158 0.000 0.970 155 N HN 0.477 nan 8.380 nan 0.000 0.471 156 L N 0.834 121.967 121.223 -0.150 0.000 2.298 156 L HA 0.556 4.900 4.340 0.006 0.000 0.284 156 L C -0.125 176.686 176.870 -0.100 0.000 1.013 156 L CA -0.842 53.914 54.840 -0.141 0.000 0.824 156 L CB 1.663 43.623 42.059 -0.165 0.000 1.221 156 L HN -0.142 nan 8.230 nan 0.000 0.418 157 A N 4.118 126.890 122.820 -0.081 0.000 2.301 157 A HA 0.759 5.083 4.320 0.006 0.000 0.298 157 A C -0.284 177.265 177.584 -0.060 0.000 1.185 157 A CA -0.472 51.533 52.037 -0.053 0.000 0.830 157 A CB 0.980 19.963 19.000 -0.028 0.000 1.112 157 A HN 0.535 nan 8.150 nan 0.000 0.508 158 V N 0.988 120.874 119.914 -0.048 0.000 2.876 158 V HA 0.794 4.918 4.120 0.006 0.000 0.312 158 V C -0.646 175.434 176.094 -0.023 0.000 1.085 158 V CA -1.043 61.229 62.300 -0.047 0.000 0.945 158 V CB 1.685 33.476 31.823 -0.053 0.000 1.017 158 V HN 1.032 nan 8.190 nan 0.000 0.428 159 N N 1.205 119.896 118.700 -0.015 0.000 2.619 159 N HA 0.481 5.225 4.740 0.006 0.000 0.294 159 N C 0.462 175.978 175.510 0.010 0.000 1.279 159 N CA -0.641 52.410 53.050 0.002 0.000 0.867 159 N CB 0.721 39.212 38.487 0.008 0.000 1.329 159 N HN 0.556 nan 8.380 nan 0.000 0.557 160 E N -0.451 119.757 120.200 0.015 0.000 2.147 160 E HA -0.179 4.175 4.350 0.006 0.000 0.199 160 E C 0.272 176.890 176.600 0.031 0.000 1.005 160 E CA 1.692 58.101 56.400 0.015 0.000 0.810 160 E CB -0.432 29.277 29.700 0.016 0.000 0.736 160 E HN 0.631 nan 8.360 nan 0.000 0.460 161 D N -1.228 119.202 120.400 0.050 0.000 2.378 161 D HA -0.012 4.631 4.640 0.006 0.000 0.227 161 D C 0.002 176.404 176.300 0.170 0.000 1.012 161 D CA 0.426 54.479 54.000 0.088 0.000 0.905 161 D CB -0.106 40.746 40.800 0.087 0.000 0.895 161 D HN 0.150 nan 8.370 nan 0.000 0.532 162 C N 0.492 119.867 119.300 0.125 0.000 4.417 162 C HA -0.189 4.275 4.460 0.006 0.000 0.284 162 C C 0.388 175.432 174.990 0.091 0.000 1.379 162 C CA -0.319 58.785 59.018 0.143 0.000 1.918 162 C CB -2.469 25.432 27.740 0.268 0.000 1.280 162 C HN 0.394 nan 8.230 nan 0.000 0.783 163 E N -0.103 120.139 120.200 0.070 0.000 2.324 163 E HA 0.453 4.806 4.350 0.006 0.000 0.271 163 E C -0.026 176.506 176.600 -0.113 0.000 1.028 163 E CA 0.094 56.469 56.400 -0.042 0.000 0.890 163 E CB 0.686 30.390 29.700 0.006 0.000 1.004 163 E HN 0.569 nan 8.360 nan 0.000 0.431 164 L N 3.341 124.447 121.223 -0.195 0.000 2.334 164 L HA 0.500 4.844 4.340 0.006 0.000 0.276 164 L C -1.100 175.687 176.870 -0.138 0.000 1.014 164 L CA -0.551 54.187 54.840 -0.170 0.000 0.815 164 L CB 0.953 42.877 42.059 -0.225 0.000 1.268 164 L HN 0.384 nan 8.230 nan 0.000 0.428 165 K N 5.082 125.421 120.400 -0.102 0.000 2.422 165 K HA 0.530 4.854 4.320 0.006 0.000 0.251 165 K C -1.245 175.304 176.600 -0.085 0.000 0.933 165 K CA -0.683 55.561 56.287 -0.072 0.000 0.798 165 K CB 2.544 35.028 32.500 -0.027 0.000 1.238 165 K HN 0.497 nan 8.250 nan 0.000 0.428 166 I N 3.262 123.781 120.570 -0.085 0.000 2.472 166 I HA 0.347 4.521 4.170 0.006 0.000 0.290 166 I C -0.232 175.818 176.117 -0.111 0.000 1.016 166 I CA -0.549 60.674 61.300 -0.129 0.000 1.348 166 I CB 0.781 38.693 38.000 -0.147 0.000 1.417 166 I HN 0.416 nan 8.210 nan 0.000 0.521 167 L N 4.399 125.518 121.223 -0.173 0.000 2.409 167 L HA 0.504 4.847 4.340 0.006 0.000 0.255 167 L C -1.214 175.503 176.870 -0.254 0.000 1.027 167 L CA -0.370 54.382 54.840 -0.146 0.000 0.834 167 L CB 1.986 44.012 42.059 -0.055 0.000 1.426 167 L HN 0.594 nan 8.230 nan 0.000 0.411 168 D N 1.891 122.183 120.400 -0.180 0.000 3.133 168 D HA -0.209 4.435 4.640 0.006 0.000 0.239 168 D C -0.838 175.255 176.300 -0.345 0.000 1.136 168 D CA 1.018 54.947 54.000 -0.118 0.000 0.898 168 D CB -0.652 40.128 40.800 -0.033 0.000 0.959 168 D HN 0.366 nan 8.370 nan 0.000 0.415 178 E N -0.188 120.008 120.200 -0.007 0.000 2.409 178 E HA 0.165 4.518 4.350 0.006 0.000 0.198 178 E C 1.740 178.316 176.600 -0.041 0.000 1.024 178 E CA 1.340 57.724 56.400 -0.027 0.000 0.861 178 E CB -0.645 29.041 29.700 -0.025 0.000 0.788 178 E HN 0.596 nan 8.360 nan 0.000 0.521 179 M N 0.857 120.452 119.600 -0.008 0.000 2.404 179 M HA 0.156 4.639 4.480 0.006 0.000 0.271 179 M C -0.155 176.151 176.300 0.009 0.000 1.128 179 M CA 0.420 55.712 55.300 -0.013 0.000 0.982 179 M CB 0.318 32.959 32.600 0.067 0.000 1.445 179 M HN 0.063 nan 8.290 nan 0.000 0.495 180 T N 0.696 115.263 114.554 0.022 0.000 2.795 180 T HA 0.688 5.041 4.350 0.006 0.000 0.282 180 T C 0.676 175.390 174.700 0.024 0.000 0.980 180 T CA 0.178 62.315 62.100 0.061 0.000 1.012 180 T CB 1.937 70.845 68.868 0.066 0.000 0.936 180 T HN 0.603 nan 8.240 nan 0.000 0.457 181 G N 1.738 110.573 108.800 0.058 0.000 2.512 181 G HA2 -0.198 3.766 3.960 0.006 0.000 0.210 181 G HA3 -0.198 3.766 3.960 0.006 0.000 0.210 181 G C -0.920 174.075 174.900 0.160 0.000 1.295 181 G CA -0.737 44.426 45.100 0.105 0.000 0.934 181 G HN 0.766 nan 8.290 nan 0.000 0.554 182 Y N 1.684 122.044 120.300 0.100 0.000 2.636 182 Y HA 0.492 5.045 4.550 0.006 0.000 0.334 182 Y C 0.812 176.769 175.900 0.095 0.000 1.286 182 Y CA 0.061 58.308 58.100 0.246 0.000 1.688 182 Y CB -0.152 38.459 38.460 0.251 0.000 1.662 182 Y HN 1.003 nan 8.280 nan 0.000 0.465 183 V N 0.845 120.495 119.914 -0.440 0.000 2.709 183 V HA 0.727 4.851 4.120 0.006 0.000 0.308 183 V C 0.701 175.766 176.094 -1.715 0.000 1.062 183 V CA -0.417 61.408 62.300 -0.791 0.000 0.901 183 V CB 1.116 32.704 31.823 -0.392 0.000 1.003 183 V HN 0.475 nan 8.190 nan 0.000 0.425 184 A N 2.464 124.324 122.820 -1.600 0.000 2.024 184 A HA -0.101 4.223 4.320 0.006 0.000 0.220 184 A C 2.094 179.353 177.584 -0.542 0.000 1.164 184 A CA 2.424 53.717 52.037 -1.239 0.000 0.643 184 A CB -1.004 17.761 19.000 -0.391 0.000 0.806 184 A HN 1.589 nan 8.150 nan 0.000 0.451 185 T N -3.141 111.141 114.554 -0.453 0.000 2.996 185 T HA -0.136 4.218 4.350 0.006 0.000 0.271 185 T C 1.598 176.197 174.700 -0.167 0.000 1.126 185 T CA 1.565 63.534 62.100 -0.219 0.000 1.103 185 T CB -0.168 68.589 68.868 -0.184 0.000 0.870 185 T HN 0.558 nan 8.240 nan 0.000 0.528 186 R N -1.644 118.679 120.500 -0.295 0.000 2.517 186 R HA 0.174 4.518 4.340 0.006 0.000 0.265 186 R C 0.915 177.197 176.300 -0.029 0.000 0.921 186 R CA -0.288 55.704 56.100 -0.181 0.000 1.054 186 R CB 0.330 30.462 30.300 -0.280 0.000 1.340 186 R HN 0.354 nan 8.270 nan 0.000 0.551 187 W N 0.150 121.352 121.300 -0.164 0.000 2.611 187 W HA -0.025 4.639 4.660 0.006 0.000 0.251 187 W C 0.343 176.604 176.519 -0.430 0.000 1.265 187 W CA 0.485 57.614 57.345 -0.361 0.000 1.295 187 W CB -0.303 28.783 29.460 -0.624 0.000 1.129 187 W HN 0.162 nan 8.180 nan 0.000 0.630 188 Y N -0.690 119.777 120.300 0.277 0.000 2.500 188 Y HA 0.278 4.832 4.550 0.006 0.000 0.246 188 Y C 1.185 177.251 175.900 0.276 0.000 1.146 188 Y CA -0.713 57.545 58.100 0.263 0.000 1.230 188 Y CB -0.222 38.322 38.460 0.139 0.000 1.214 188 Y HN -0.435 nan 8.280 nan 0.000 0.526 189 R N 1.618 122.274 120.500 0.259 0.000 2.490 189 R HA 0.494 4.837 4.340 0.006 0.000 0.280 189 R C 0.259 176.521 176.300 -0.064 0.000 1.077 189 R CA -0.198 55.951 56.100 0.083 0.000 1.065 189 R CB 0.710 30.980 30.300 -0.051 0.000 1.003 189 R HN 0.191 nan 8.270 nan 0.000 0.470 190 A N 5.144 127.800 122.820 -0.273 0.000 2.462 190 A HA 0.225 4.549 4.320 0.006 0.000 0.243 190 A C -1.169 175.939 177.584 -0.794 0.000 1.076 190 A CA -1.172 50.350 52.037 -0.859 0.000 0.773 190 A CB 0.087 18.769 19.000 -0.530 0.000 1.010 190 A HN 0.458 nan 8.150 nan 0.000 0.493 191 P HA -0.258 nan 4.420 nan 0.000 0.216 191 P C 1.144 177.710 177.300 -1.224 0.000 1.153 191 P CA 1.831 64.318 63.100 -1.022 0.000 0.858 191 P CB 0.047 31.085 31.700 -1.102 0.000 0.789 192 E N 0.193 119.794 120.200 -0.998 0.000 2.204 192 E HA -0.144 4.210 4.350 0.006 0.000 0.194 192 E C 2.169 178.537 176.600 -0.386 0.000 0.989 192 E CA 0.807 56.817 56.400 -0.650 0.000 0.824 192 E CB -1.142 28.503 29.700 -0.092 0.000 0.756 192 E HN 0.324 nan 8.360 nan 0.000 0.477 193 I N -0.062 120.262 120.570 -0.409 0.000 2.584 193 I HA -0.062 4.112 4.170 0.006 0.000 0.255 193 I C 2.669 178.609 176.117 -0.295 0.000 1.145 193 I CA 0.479 61.549 61.300 -0.382 0.000 1.462 193 I CB 0.019 37.666 38.000 -0.588 0.000 1.102 193 I HN 0.063 nan 8.210 nan 0.000 0.433 194 M N 0.294 119.698 119.600 -0.328 0.000 2.229 194 M HA -0.115 4.368 4.480 0.006 0.000 0.264 194 M C 1.044 177.266 176.300 -0.130 0.000 1.063 194 M CA 1.859 57.044 55.300 -0.192 0.000 1.114 194 M CB 0.143 32.614 32.600 -0.215 0.000 1.387 194 M HN 0.233 nan 8.290 nan 0.000 0.420 195 L N 0.229 121.264 121.223 -0.313 0.000 2.808 195 L HA 0.215 4.558 4.340 0.006 0.000 0.246 195 L C -0.173 176.647 176.870 -0.082 0.000 1.153 195 L CA -0.406 54.304 54.840 -0.216 0.000 0.956 195 L CB 0.056 41.933 42.059 -0.303 0.000 1.270 195 L HN 0.296 nan 8.230 nan 0.000 0.528 196 N N -0.017 118.633 118.700 -0.083 0.000 2.688 196 N HA -0.243 4.501 4.740 0.006 0.000 0.258 196 N C 0.376 176.023 175.510 0.228 0.000 1.016 196 N CA 0.585 53.680 53.050 0.076 0.000 0.747 196 N CB -0.932 37.605 38.487 0.084 0.000 0.895 196 N HN 0.428 nan 8.380 nan 0.000 0.543 197 W N -0.060 121.264 121.300 0.040 0.000 2.436 197 W HA 0.124 4.788 4.660 0.007 0.000 0.284 197 W C 1.722 178.269 176.519 0.047 0.000 1.225 197 W CA 0.697 58.061 57.345 0.032 0.000 1.271 197 W CB -0.156 29.309 29.460 0.008 0.000 1.114 197 W HN 0.439 nan 8.180 nan 0.000 0.559 198 M N -2.659 117.122 119.600 0.301 0.000 3.084 198 M HA 0.262 4.745 4.480 0.006 0.000 0.273 198 M C -0.992 175.437 176.300 0.215 0.000 1.242 198 M CA -1.030 54.399 55.300 0.215 0.000 0.819 198 M CB 1.727 34.440 32.600 0.187 0.000 1.625 198 M HN -0.210 nan 8.290 nan 0.000 0.493 199 H N 2.379 121.477 119.070 0.046 0.000 3.145 199 H HA 0.333 4.892 4.556 0.006 0.000 0.263 199 H C -1.466 173.831 175.328 -0.052 0.000 1.057 199 H CA 0.235 56.245 56.048 -0.065 0.000 1.477 199 H CB -0.484 29.224 29.762 -0.091 0.000 1.529 199 H HN 0.499 nan 8.280 nan 0.000 0.508 200 Y N 3.225 123.419 120.300 -0.178 0.000 2.301 200 Y HA 0.277 4.831 4.550 0.006 0.000 0.328 200 Y C 0.153 175.848 175.900 -0.340 0.000 1.242 200 Y CA -1.104 56.877 58.100 -0.199 0.000 1.323 200 Y CB 0.466 38.870 38.460 -0.093 0.000 1.266 200 Y HN 0.719 nan 8.280 nan 0.000 0.527 201 N N 0.221 118.895 118.700 -0.044 0.000 2.879 201 N HA 0.167 4.911 4.740 0.006 0.000 0.329 201 N C 0.394 175.913 175.510 0.016 0.000 1.337 201 N CA -0.480 52.513 53.050 -0.095 0.000 0.844 201 N CB 0.252 38.667 38.487 -0.118 0.000 1.236 201 N HN 0.785 nan 8.380 nan 0.000 0.601 202 Q N -1.825 117.912 119.800 -0.106 0.000 2.369 202 Q HA -0.062 4.281 4.340 0.006 0.000 0.206 202 Q C 0.539 176.423 176.000 -0.193 0.000 0.963 202 Q CA 1.509 57.153 55.803 -0.265 0.000 0.894 202 Q CB -0.729 27.600 28.738 -0.681 0.000 0.965 202 Q HN 0.796 nan 8.270 nan 0.000 0.475 203 T N -1.423 113.100 114.554 -0.052 0.000 3.163 203 T HA 0.036 4.390 4.350 0.006 0.000 0.260 203 T C 1.718 176.496 174.700 0.129 0.000 1.156 203 T CA 0.517 62.657 62.100 0.066 0.000 1.072 203 T CB -0.274 68.642 68.868 0.079 0.000 0.937 203 T HN 0.327 nan 8.240 nan 0.000 0.528 204 V N -0.398 119.576 119.914 0.101 0.000 2.515 204 V HA -0.094 4.029 4.120 0.006 0.000 0.250 204 V C 2.037 178.239 176.094 0.179 0.000 1.058 204 V CA 1.608 63.966 62.300 0.097 0.000 1.064 204 V CB -0.674 31.136 31.823 -0.022 0.000 0.675 204 V HN 0.249 nan 8.190 nan 0.000 0.461 205 D N 0.779 121.297 120.400 0.197 0.000 2.178 205 D HA -0.046 4.598 4.640 0.006 0.000 0.202 205 D C 2.200 178.615 176.300 0.192 0.000 0.974 205 D CA 1.259 55.383 54.000 0.207 0.000 0.841 205 D CB -0.101 40.882 40.800 0.307 0.000 0.953 205 D HN 0.416 nan 8.370 nan 0.000 0.478 206 I N 0.325 121.030 120.570 0.224 0.000 2.252 206 I HA -0.208 3.965 4.170 0.006 0.000 0.245 206 I C 2.392 178.625 176.117 0.192 0.000 1.102 206 I CA 0.676 62.085 61.300 0.182 0.000 1.385 206 I CB -1.064 37.043 38.000 0.180 0.000 1.064 206 I HN 0.266 nan 8.210 nan 0.000 0.414 207 W N 2.362 123.712 121.300 0.084 0.000 2.335 207 W HA -0.253 4.411 4.660 0.006 0.000 0.311 207 W C 2.545 179.137 176.519 0.122 0.000 1.213 207 W CA 2.032 59.438 57.345 0.101 0.000 1.274 207 W CB -0.286 29.220 29.460 0.077 0.000 1.148 207 W HN 0.123 nan 8.180 nan 0.000 0.498 208 S N 0.769 116.661 115.700 0.319 0.000 2.370 208 S HA -0.198 4.276 4.470 0.006 0.000 0.226 208 S C 1.840 176.490 174.600 0.083 0.000 1.033 208 S CA 1.755 60.090 58.200 0.226 0.000 1.011 208 S CB -0.849 62.445 63.200 0.157 0.000 0.852 208 S HN 0.141 nan 8.310 nan 0.000 0.457 209 V N 1.900 121.834 119.914 0.033 0.000 2.343 209 V HA -0.156 3.967 4.120 0.006 0.000 0.247 209 V C 2.672 178.744 176.094 -0.036 0.000 1.051 209 V CA 1.894 64.186 62.300 -0.013 0.000 1.036 209 V CB -1.645 30.174 31.823 -0.007 0.000 0.654 209 V HN 0.586 nan 8.190 nan 0.000 0.451 210 G N -0.811 107.939 108.800 -0.083 0.000 2.446 210 G HA2 -0.297 3.667 3.960 0.006 0.000 0.217 210 G HA3 -0.297 3.667 3.960 0.006 0.000 0.217 210 G C 1.741 176.531 174.900 -0.183 0.000 1.168 210 G CA 1.468 46.465 45.100 -0.173 0.000 0.771 210 G HN 0.547 nan 8.290 nan 0.000 0.551 211 C N 0.258 119.466 119.300 -0.154 0.000 2.429 211 C HA 0.038 4.502 4.460 0.006 0.000 0.277 211 C C 2.842 177.878 174.990 0.078 0.000 1.262 211 C CA 0.515 59.505 59.018 -0.046 0.000 1.733 211 C CB -1.063 26.763 27.740 0.143 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.496 121.136 120.570 0.118 0.000 2.179 212 I HA -0.287 3.887 4.170 0.006 0.000 0.242 212 I C 2.683 178.807 176.117 0.011 0.000 1.088 212 I CA 1.836 63.177 61.300 0.069 0.000 1.357 212 I CB -0.450 37.527 38.000 -0.037 0.000 1.051 212 I HN 0.355 nan 8.210 nan 0.000 0.409 213 M N 0.730 120.313 119.600 -0.028 0.000 2.108 213 M HA -0.255 4.229 4.480 0.006 0.000 0.261 213 M C 2.368 178.609 176.300 -0.098 0.000 1.066 213 M CA 2.327 57.599 55.300 -0.046 0.000 1.107 213 M CB -0.152 32.408 32.600 -0.067 0.000 1.356 213 M HN 0.267 nan 8.290 nan 0.000 0.406 214 A N -0.109 122.618 122.820 -0.154 0.000 1.877 214 A HA -0.249 4.074 4.320 0.006 0.000 0.216 214 A C 1.958 179.516 177.584 -0.043 0.000 1.186 214 A CA 2.079 54.010 52.037 -0.178 0.000 0.620 214 A CB -0.999 17.902 19.000 -0.165 0.000 0.822 214 A HN 0.728 nan 8.150 nan 0.000 0.443 215 E N -0.126 120.064 120.200 -0.017 0.000 2.118 215 E HA -0.172 4.181 4.350 0.006 0.000 0.195 215 E C 1.890 178.505 176.600 0.025 0.000 0.992 215 E CA 1.178 57.589 56.400 0.018 0.000 0.804 215 E CB -0.231 29.520 29.700 0.085 0.000 0.741 215 E HN 0.644 nan 8.360 nan 0.000 0.458 216 L N 0.262 121.498 121.223 0.022 0.000 2.093 216 L HA -0.181 4.163 4.340 0.006 0.000 0.208 216 L C 2.465 179.358 176.870 0.040 0.000 1.085 216 L CA 0.745 55.606 54.840 0.035 0.000 0.755 216 L CB -0.329 41.756 42.059 0.044 0.000 0.904 216 L HN 0.245 nan 8.230 nan 0.000 0.435 217 L N -0.685 120.550 121.223 0.019 0.000 2.044 217 L HA -0.135 4.208 4.340 0.006 0.000 0.205 217 L C 2.806 179.705 176.870 0.047 0.000 1.075 217 L CA 1.839 56.695 54.840 0.026 0.000 0.747 217 L CB -0.789 41.253 42.059 -0.029 0.000 0.903 217 L HN 0.393 nan 8.230 nan 0.000 0.435 218 T N -3.989 110.598 114.554 0.054 0.000 2.978 218 T HA 0.161 4.514 4.350 0.006 0.000 0.262 218 T C 1.597 176.310 174.700 0.023 0.000 1.063 218 T CA 0.728 62.859 62.100 0.051 0.000 1.140 218 T CB 0.310 69.210 68.868 0.053 0.000 0.886 218 T HN 0.461 nan 8.240 nan 0.000 0.470 219 G N 1.776 110.589 108.800 0.021 0.000 2.175 219 G HA2 -0.181 3.783 3.960 0.006 0.000 0.244 219 G HA3 -0.181 3.783 3.960 0.006 0.000 0.244 219 G C 0.152 175.055 174.900 0.005 0.000 0.982 219 G CA -0.058 45.053 45.100 0.018 0.000 0.641 219 G HN 0.754 nan 8.290 nan 0.000 0.527 220 R N 0.384 120.873 120.500 -0.018 0.000 2.854 220 R HA 0.599 4.942 4.340 0.006 0.000 0.271 220 R C -0.251 175.993 176.300 -0.092 0.000 0.996 220 R CA -0.435 55.633 56.100 -0.054 0.000 0.961 220 R CB 0.381 30.631 30.300 -0.083 0.000 1.182 220 R HN 0.120 nan 8.270 nan 0.000 0.479 221 T N 2.221 116.683 114.554 -0.153 0.000 2.908 221 T HA -0.030 4.324 4.350 0.006 0.000 0.301 221 T C 1.476 175.968 174.700 -0.347 0.000 1.019 221 T CA -0.097 61.843 62.100 -0.267 0.000 1.152 221 T CB 0.428 68.964 68.868 -0.553 0.000 0.966 221 T HN 0.390 nan 8.240 nan 0.000 0.540 222 L N 2.758 123.739 121.223 -0.404 0.000 2.044 222 L HA 0.282 4.625 4.340 0.006 0.000 0.205 222 L C 0.460 176.844 176.870 -0.810 0.000 1.075 222 L CA 1.599 56.058 54.840 -0.635 0.000 0.747 222 L CB -0.109 41.483 42.059 -0.778 0.000 0.903 222 L HN 0.694 nan 8.230 nan 0.000 0.435 223 F N 1.171 120.965 119.950 -0.260 0.000 2.449 223 F HA 0.380 4.911 4.527 0.006 0.000 0.329 223 F C -1.975 173.527 175.800 -0.497 0.000 1.245 223 F CA -1.726 56.130 58.000 -0.240 0.000 1.193 223 F CB 0.454 39.420 39.000 -0.058 0.000 1.425 223 F HN 0.019 nan 8.300 nan 0.000 0.544 224 P HA 0.106 nan 4.420 nan 0.000 0.220 224 P C 0.640 177.687 177.300 -0.421 0.000 1.806 224 P CA 0.185 62.506 63.100 -1.299 0.000 0.976 224 P CB 0.138 31.229 31.700 -1.016 0.000 1.952 225 G N 1.073 109.825 108.800 -0.079 0.000 2.432 225 G HA2 0.148 4.112 3.960 0.006 0.000 0.239 225 G HA3 0.148 4.112 3.960 0.006 0.000 0.239 225 G C 1.134 176.264 174.900 0.383 0.000 1.291 225 G CA -0.084 45.126 45.100 0.183 0.000 0.863 225 G HN 0.329 nan 8.290 nan 0.000 0.560 226 T N -1.837 112.913 114.554 0.327 0.000 3.129 226 T HA 0.253 4.606 4.350 0.006 0.000 0.251 226 T C 0.344 175.180 174.700 0.228 0.000 1.117 226 T CA 0.660 62.977 62.100 0.363 0.000 1.034 226 T CB -0.250 68.757 68.868 0.231 0.000 0.968 226 T HN 0.787 nan 8.240 nan 0.000 0.526 227 D N -1.724 118.777 120.400 0.168 0.000 2.769 227 D HA 0.185 4.829 4.640 0.006 0.000 0.309 227 D C 0.055 176.406 176.300 0.085 0.000 1.315 227 D CA -0.836 53.238 54.000 0.124 0.000 0.780 227 D CB 0.043 40.929 40.800 0.144 0.000 1.312 227 D HN -0.064 nan 8.370 nan 0.000 0.437 228 H N -0.527 118.563 119.070 0.033 0.000 2.352 228 H HA -0.020 4.540 4.556 0.006 0.000 0.299 228 H C 1.565 176.902 175.328 0.015 0.000 1.097 228 H CA 1.956 58.006 56.048 0.004 0.000 1.311 228 H CB -0.038 29.704 29.762 -0.032 0.000 1.377 228 H HN 0.324 nan 8.280 nan 0.000 0.504 229 I N 0.152 120.811 120.570 0.149 0.000 2.233 229 I HA -0.169 4.005 4.170 0.006 0.000 0.243 229 I C 2.057 178.247 176.117 0.122 0.000 1.093 229 I CA 1.285 62.658 61.300 0.120 0.000 1.380 229 I CB -0.925 37.121 38.000 0.076 0.000 1.067 229 I HN 0.271 nan 8.210 nan 0.000 0.413 230 D N 0.612 121.077 120.400 0.108 0.000 2.144 230 D HA -0.269 4.375 4.640 0.006 0.000 0.199 230 D C 2.243 178.596 176.300 0.088 0.000 0.984 230 D CA 1.303 55.363 54.000 0.099 0.000 0.834 230 D CB 0.085 40.948 40.800 0.105 0.000 0.955 230 D HN 0.326 nan 8.370 nan 0.000 0.465 231 Q N -0.762 119.087 119.800 0.081 0.000 2.123 231 Q HA -0.106 4.238 4.340 0.006 0.000 0.199 231 Q C 2.091 178.082 176.000 -0.016 0.000 0.966 231 Q CA 0.835 56.669 55.803 0.051 0.000 0.845 231 Q CB -0.194 28.574 28.738 0.050 0.000 0.907 231 Q HN 0.355 nan 8.270 nan 0.000 0.439 232 L N 1.019 122.249 121.223 0.013 0.000 2.042 232 L HA -0.184 4.159 4.340 0.006 0.000 0.210 232 L C 1.829 178.717 176.870 0.030 0.000 1.076 232 L CA 1.933 56.782 54.840 0.015 0.000 0.749 232 L CB -0.313 41.821 42.059 0.125 0.000 0.893 232 L HN 0.083 nan 8.230 nan 0.000 0.432 233 K N -0.763 119.678 120.400 0.067 0.000 2.057 233 K HA -0.149 4.175 4.320 0.006 0.000 0.207 233 K C 2.071 178.699 176.600 0.047 0.000 1.049 233 K CA 1.725 58.051 56.287 0.065 0.000 0.931 233 K CB -0.328 32.219 32.500 0.079 0.000 0.714 233 K HN 0.353 nan 8.250 nan 0.000 0.440 234 L N 0.650 121.901 121.223 0.047 0.000 2.017 234 L HA -0.196 4.148 4.340 0.006 0.000 0.208 234 L C 2.366 179.268 176.870 0.053 0.000 1.073 234 L CA 1.160 56.061 54.840 0.101 0.000 0.745 234 L CB -0.465 41.709 42.059 0.191 0.000 0.894 234 L HN 0.161 nan 8.230 nan 0.000 0.432 235 I N -0.115 120.302 120.570 -0.256 0.000 2.127 235 I HA -0.339 3.835 4.170 0.006 0.000 0.241 235 I C 2.381 178.468 176.117 -0.051 0.000 1.075 235 I CA 1.559 62.552 61.300 -0.511 0.000 1.334 235 I CB -0.227 37.468 38.000 -0.507 0.000 1.040 235 I HN 0.208 nan 8.210 nan 0.000 0.405 236 L N -0.489 120.742 121.223 0.012 0.000 2.217 236 L HA -0.148 4.195 4.340 0.006 0.000 0.211 236 L C 2.852 179.774 176.870 0.087 0.000 1.107 236 L CA 0.524 55.411 54.840 0.077 0.000 0.783 236 L CB -0.609 41.493 42.059 0.071 0.000 0.919 236 L HN 0.088 nan 8.230 nan 0.000 0.442 237 R N 0.390 120.936 120.500 0.076 0.000 2.120 237 R HA -0.142 4.201 4.340 0.006 0.000 0.234 237 R C 2.029 178.382 176.300 0.088 0.000 1.123 237 R CA 1.545 57.687 56.100 0.071 0.000 0.975 237 R CB -0.757 29.579 30.300 0.060 0.000 0.866 237 R HN 0.391 nan 8.270 nan 0.000 0.446 238 L N -0.102 121.203 121.223 0.138 0.000 2.200 238 L HA 0.193 4.537 4.340 0.006 0.000 0.200 238 L C 2.273 179.295 176.870 0.253 0.000 1.072 238 L CA 1.774 56.699 54.840 0.140 0.000 0.787 238 L CB 0.047 42.204 42.059 0.164 0.000 0.957 238 L HN 0.200 nan 8.230 nan 0.000 0.459 239 V N -2.316 117.773 119.914 0.291 0.000 3.506 239 V HA 0.585 4.708 4.120 0.006 0.000 0.263 239 V C 0.973 177.203 176.094 0.227 0.000 1.203 239 V CA 0.244 62.748 62.300 0.341 0.000 1.133 239 V CB -1.148 30.920 31.823 0.408 0.000 0.802 239 V HN 0.617 nan 8.190 nan 0.000 0.459 240 G N 0.958 109.858 108.800 0.167 0.000 2.699 240 G HA2 -0.019 3.945 3.960 0.006 0.000 0.686 240 G HA3 -0.019 3.945 3.960 0.006 0.000 0.686 240 G C -0.263 174.694 174.900 0.096 0.000 1.301 240 G CA -0.326 44.843 45.100 0.114 0.000 0.816 240 G HN 1.248 nan 8.290 nan 0.000 0.595 241 T N 0.159 114.747 114.554 0.058 0.000 2.860 241 T HA 0.599 4.952 4.350 0.006 0.000 0.299 241 T C -2.058 172.654 174.700 0.020 0.000 1.045 241 T CA -0.742 61.377 62.100 0.031 0.000 1.071 241 T CB 1.155 70.020 68.868 -0.006 0.000 0.985 241 T HN 0.545 nan 8.240 nan 0.000 0.537 242 P HA 0.308 nan 4.420 nan 0.000 0.268 242 P C 0.597 177.870 177.300 -0.045 0.000 1.205 242 P CA -0.111 62.963 63.100 -0.044 0.000 0.771 242 P CB 0.139 31.747 31.700 -0.153 0.000 0.858 243 G N 1.076 109.861 108.800 -0.026 0.000 0.000 243 G HA2 0.358 4.321 3.960 0.006 0.000 0.000 243 G HA3 0.358 4.321 3.960 0.006 0.000 0.000 243 G C 1.099 175.973 174.900 -0.042 0.000 0.000 243 G CA -0.029 45.056 45.100 -0.024 0.000 0.000 243 G HN 0.471 nan 8.290 nan 0.000 0.000 244 A N -0.743 122.057 122.820 -0.034 0.000 1.908 244 A HA -0.062 4.262 4.320 0.006 0.000 0.218 244 A C 2.144 179.705 177.584 -0.038 0.000 1.181 244 A CA 2.326 54.339 52.037 -0.039 0.000 0.627 244 A CB -0.566 18.417 19.000 -0.027 0.000 0.818 244 A HN 0.656 nan 8.150 nan 0.000 0.445 245 E N -0.492 119.693 120.200 -0.025 0.000 2.031 245 E HA -0.174 4.180 4.350 0.006 0.000 0.193 245 E C 1.831 178.416 176.600 -0.026 0.000 0.994 245 E CA 1.305 57.694 56.400 -0.018 0.000 0.800 245 E CB -0.354 29.344 29.700 -0.004 0.000 0.752 245 E HN 0.422 nan 8.360 nan 0.000 0.447 246 L N 0.193 121.398 121.223 -0.031 0.000 2.083 246 L HA -0.090 4.253 4.340 0.006 0.000 0.209 246 L C 2.021 178.828 176.870 -0.106 0.000 1.083 246 L CA 1.499 56.311 54.840 -0.046 0.000 0.752 246 L CB -0.485 41.553 42.059 -0.034 0.000 0.899 246 L HN 0.251 nan 8.230 nan 0.000 0.433 247 L N -0.628 120.520 121.223 -0.126 0.000 2.079 247 L HA -0.240 4.104 4.340 0.006 0.000 0.210 247 L C 2.612 179.413 176.870 -0.115 0.000 1.081 247 L CA 1.186 55.931 54.840 -0.159 0.000 0.752 247 L CB -0.686 41.292 42.059 -0.134 0.000 0.896 247 L HN 0.231 nan 8.230 nan 0.000 0.433 248 K N 0.536 120.893 120.400 -0.071 0.000 2.063 248 K HA -0.191 4.133 4.320 0.006 0.000 0.208 248 K C 1.948 178.526 176.600 -0.038 0.000 1.048 248 K CA 1.481 57.740 56.287 -0.046 0.000 0.928 248 K CB -0.329 32.154 32.500 -0.028 0.000 0.713 248 K HN 0.389 nan 8.250 nan 0.000 0.442 249 K N 0.551 120.930 120.400 -0.034 0.000 2.365 249 K HA 0.079 4.403 4.320 0.006 0.000 0.199 249 K C 0.812 177.409 176.600 -0.004 0.000 1.045 249 K CA 0.252 56.535 56.287 -0.006 0.000 0.962 249 K CB 0.021 32.529 32.500 0.013 0.000 0.759 249 K HN 0.097 nan 8.250 nan 0.000 0.469 250 I N 2.666 123.198 120.570 -0.065 0.000 2.357 250 I HA -0.071 4.103 4.170 0.006 0.000 0.300 250 I C 1.284 177.379 176.117 -0.037 0.000 1.159 250 I CA -0.189 61.062 61.300 -0.082 0.000 1.339 250 I CB 0.663 38.469 38.000 -0.323 0.000 1.458 250 I HN 0.145 nan 8.210 nan 0.000 0.577 251 S N 2.234 117.949 115.700 0.025 0.000 2.447 251 S HA -0.106 4.367 4.470 0.006 0.000 0.233 251 S C 1.208 175.825 174.600 0.029 0.000 1.006 251 S CA 0.016 58.232 58.200 0.027 0.000 0.957 251 S CB -0.082 63.145 63.200 0.046 0.000 0.773 251 S HN 0.593 nan 8.310 nan 0.000 0.507 252 S N 1.746 117.477 115.700 0.051 0.000 2.466 252 S HA 0.138 4.612 4.470 0.006 0.000 0.286 252 S C 1.057 175.670 174.600 0.022 0.000 1.221 252 S CA -0.051 58.183 58.200 0.058 0.000 1.091 252 S CB 0.618 63.890 63.200 0.120 0.000 0.956 252 S HN 0.480 nan 8.310 nan 0.000 0.501 253 E N 4.345 124.556 120.200 0.018 0.000 2.150 253 E HA -0.094 4.259 4.350 0.006 0.000 0.193 253 E C 2.501 179.112 176.600 0.019 0.000 0.985 253 E CA 1.684 58.088 56.400 0.007 0.000 0.814 253 E CB -0.879 28.825 29.700 0.007 0.000 0.752 253 E HN 0.964 nan 8.360 nan 0.000 0.466 254 S N 0.249 115.971 115.700 0.037 0.000 2.356 254 S HA 0.035 4.509 4.470 0.006 0.000 0.223 254 S C 2.341 176.994 174.600 0.087 0.000 1.032 254 S CA 1.937 60.169 58.200 0.053 0.000 1.005 254 S CB -0.711 nan 63.200 nan 0.000 0.867 254 S HN 0.581 nan 8.310 nan 0.000 0.449 255 A N 1.010 123.889 122.820 0.098 0.000 1.873 255 A HA -0.043 4.281 4.320 0.006 0.000 0.215 255 A C 2.213 179.810 177.584 0.021 0.000 1.186 255 A CA 1.751 53.874 52.037 0.144 0.000 0.616 255 A CB -0.506 18.634 19.000 0.234 0.000 0.823 255 A HN 0.564 nan 8.150 nan 0.000 0.442 256 R N -0.248 120.205 120.500 -0.078 0.000 2.083 256 R HA -0.175 4.169 4.340 0.006 0.000 0.237 256 R C 2.246 178.501 176.300 -0.075 0.000 1.137 256 R CA 1.670 57.685 56.100 -0.141 0.000 0.951 256 R CB -0.329 29.898 30.300 -0.122 0.000 0.851 256 R HN 0.628 nan 8.270 nan 0.000 0.434 257 N N -0.142 118.551 118.700 -0.011 0.000 2.166 257 N HA -0.233 4.510 4.740 0.006 0.000 0.186 257 N C 1.651 177.184 175.510 0.038 0.000 1.019 257 N CA 1.385 54.441 53.050 0.009 0.000 0.856 257 N CB -0.187 38.318 38.487 0.030 0.000 0.993 257 N HN 0.310 nan 8.380 nan 0.000 0.426 258 Y N 1.354 121.643 120.300 -0.019 0.000 2.163 258 Y HA -0.017 4.537 4.550 0.006 0.000 0.288 258 Y C 2.340 178.237 175.900 -0.006 0.000 1.136 258 Y CA 1.178 59.280 58.100 0.002 0.000 1.147 258 Y CB -0.566 37.915 38.460 0.034 0.000 0.987 258 Y HN -0.021 nan 8.280 nan 0.000 0.509 259 I N 0.601 121.033 120.570 -0.230 0.000 2.151 259 I HA -0.400 3.773 4.170 0.006 0.000 0.243 259 I C 2.314 178.264 176.117 -0.279 0.000 1.080 259 I CA 1.934 63.050 61.300 -0.307 0.000 1.339 259 I CB -0.478 37.377 38.000 -0.241 0.000 1.039 259 I HN 0.332 nan 8.210 nan 0.000 0.409 260 Q N -0.124 119.558 119.800 -0.197 0.000 2.437 260 Q HA -0.154 4.190 4.340 0.006 0.000 0.210 260 Q C 2.220 178.135 176.000 -0.142 0.000 0.972 260 Q CA 1.498 57.215 55.803 -0.144 0.000 0.903 260 Q CB -0.177 28.501 28.738 -0.100 0.000 0.967 260 Q HN 0.637 nan 8.270 nan 0.000 0.486 261 S N -0.209 115.373 115.700 -0.197 0.000 2.461 261 S HA 0.019 4.493 4.470 0.006 0.000 0.228 261 S C 0.849 175.347 174.600 -0.171 0.000 1.005 261 S CA -0.105 57.999 58.200 -0.160 0.000 0.942 261 S CB -0.118 63.001 63.200 -0.135 0.000 0.776 261 S HN 0.172 nan 8.310 nan 0.000 0.514 262 L N 2.491 123.570 121.223 -0.239 0.000 2.397 262 L HA 0.282 4.626 4.340 0.006 0.000 0.271 262 L C 0.345 177.157 176.870 -0.096 0.000 1.148 262 L CA -0.535 54.203 54.840 -0.171 0.000 0.825 262 L CB 0.425 42.365 42.059 -0.199 0.000 1.117 262 L HN 0.030 nan 8.230 nan 0.000 0.456 263 T N 2.767 117.286 114.554 -0.058 0.000 2.871 263 T HA 0.010 4.364 4.350 0.006 0.000 0.296 263 T C 0.215 174.897 174.700 -0.031 0.000 0.998 263 T CA -0.085 61.994 62.100 -0.035 0.000 1.162 263 T CB 0.119 68.976 68.868 -0.019 0.000 0.947 263 T HN 0.481 nan 8.240 nan 0.000 0.536 264 Q N 2.790 122.574 119.800 -0.027 0.000 2.364 264 Q HA 0.415 4.759 4.340 0.006 0.000 0.267 264 Q C -0.191 175.807 176.000 -0.002 0.000 0.999 264 Q CA 0.311 56.103 55.803 -0.018 0.000 0.886 264 Q CB 0.642 29.368 28.738 -0.020 0.000 1.243 264 Q HN 0.575 nan 8.270 nan 0.000 0.415 265 M N 2.959 122.565 119.600 0.010 0.000 2.501 265 M HA 0.487 4.970 4.480 0.006 0.000 0.293 265 M C -2.413 173.909 176.300 0.037 0.000 1.192 265 M CA -2.082 53.232 55.300 0.024 0.000 0.886 265 M CB 2.423 35.041 32.600 0.031 0.000 1.710 265 M HN 0.446 nan 8.290 nan 0.000 0.457 266 P HA 0.223 nan 4.420 nan 0.000 0.279 266 P C -1.413 175.937 177.300 0.083 0.000 1.252 266 P CA -0.602 62.531 63.100 0.054 0.000 0.811 266 P CB 0.786 32.513 31.700 0.046 0.000 1.035 267 K N 2.230 122.692 120.400 0.103 0.000 2.451 267 K HA 0.096 4.420 4.320 0.006 0.000 0.280 267 K C 0.267 176.967 176.600 0.167 0.000 1.020 267 K CA 0.065 56.448 56.287 0.159 0.000 1.008 267 K CB -0.010 32.583 32.500 0.153 0.000 0.917 267 K HN 0.441 nan 8.250 nan 0.000 0.478 268 M N 3.125 122.847 119.600 0.205 0.000 2.241 268 M HA -0.014 4.470 4.480 0.006 0.000 0.335 268 M C 0.418 176.883 176.300 0.275 0.000 1.122 268 M CA -0.279 55.120 55.300 0.165 0.000 1.164 268 M CB 0.487 33.128 32.600 0.069 0.000 1.459 268 M HN 0.583 nan 8.290 nan 0.000 0.461 269 N N 1.218 120.029 118.700 0.186 0.000 2.405 269 N HA 0.042 4.785 4.740 0.006 0.000 0.260 269 N C -0.056 175.623 175.510 0.281 0.000 1.152 269 N CA 0.244 53.424 53.050 0.217 0.000 0.948 269 N CB 0.234 38.790 38.487 0.116 0.000 1.111 269 N HN 0.417 nan 8.380 nan 0.000 0.485 270 F N 2.697 122.693 119.950 0.077 0.000 2.216 270 F HA 0.002 4.533 4.527 0.006 0.000 0.300 270 F C 2.267 178.167 175.800 0.167 0.000 1.085 270 F CA 1.011 59.106 58.000 0.159 0.000 1.326 270 F CB -0.810 38.319 39.000 0.214 0.000 1.027 270 F HN 0.713 nan 8.300 nan 0.000 0.497 271 A N -0.310 122.678 122.820 0.279 0.000 2.019 271 A HA -0.192 4.131 4.320 0.006 0.000 0.219 271 A C 2.058 179.699 177.584 0.096 0.000 1.164 271 A CA 1.790 53.927 52.037 0.167 0.000 0.644 271 A CB -0.605 18.462 19.000 0.111 0.000 0.805 271 A HN 0.307 nan 8.150 nan 0.000 0.449 272 N N -0.721 118.015 118.700 0.060 0.000 2.424 272 N HA 0.020 4.764 4.740 0.006 0.000 0.178 272 N C 1.428 176.882 175.510 -0.093 0.000 1.060 272 N CA 0.932 53.978 53.050 -0.007 0.000 0.901 272 N CB 0.224 38.709 38.487 -0.005 0.000 0.979 272 N HN 0.263 nan 8.380 nan 0.000 0.451 273 V N -0.402 119.402 119.914 -0.183 0.000 2.374 273 V HA 0.071 4.195 4.120 0.006 0.000 0.241 273 V C 0.230 175.999 176.094 -0.541 0.000 1.034 273 V CA 0.887 62.904 62.300 -0.472 0.000 1.037 273 V CB -0.215 31.122 31.823 -0.809 0.000 0.682 273 V HN 0.040 nan 8.190 nan 0.000 0.463 274 F N 1.080 120.971 119.950 -0.099 0.000 2.560 274 F HA 0.455 4.986 4.527 0.006 0.000 0.338 274 F C 0.363 176.138 175.800 -0.042 0.000 1.201 274 F CA -0.383 57.569 58.000 -0.080 0.000 1.291 274 F CB -0.671 38.281 39.000 -0.081 0.000 1.627 274 F HN -0.015 nan 8.300 nan 0.000 0.588 275 I N 1.495 122.096 120.570 0.052 0.000 2.710 275 I HA 0.160 4.333 4.170 0.006 0.000 0.286 275 I C 1.442 177.590 176.117 0.052 0.000 1.181 275 I CA 0.775 62.099 61.300 0.040 0.000 1.430 275 I CB 0.189 38.189 38.000 0.001 0.000 1.367 275 I HN 0.770 nan 8.210 nan 0.000 0.577 276 G N 3.908 112.737 108.800 0.048 0.000 2.225 276 G HA2 -0.236 3.728 3.960 0.006 0.000 0.254 276 G HA3 -0.236 3.728 3.960 0.006 0.000 0.254 276 G C 0.425 175.353 174.900 0.046 0.000 0.988 276 G CA -0.006 45.118 45.100 0.040 0.000 0.625 276 G HN 1.016 nan 8.290 nan 0.000 0.527 277 A N 0.040 122.895 122.820 0.059 0.000 2.366 277 A HA 0.550 4.873 4.320 0.006 0.000 0.249 277 A C 0.752 178.352 177.584 0.027 0.000 1.084 277 A CA 0.424 52.486 52.037 0.041 0.000 0.794 277 A CB 0.191 19.210 19.000 0.031 0.000 1.034 277 A HN 0.795 nan 8.150 nan 0.000 0.491 278 N N 1.371 120.086 118.700 0.024 0.000 2.374 278 N HA 0.020 4.763 4.740 0.006 0.000 0.269 278 N C -1.770 173.732 175.510 -0.013 0.000 1.310 278 N CA -1.335 51.736 53.050 0.035 0.000 0.877 278 N CB 0.680 39.239 38.487 0.120 0.000 1.096 278 N HN 0.179 nan 8.380 nan 0.000 0.484 279 P HA -0.149 nan 4.420 nan 0.000 0.217 279 P C 1.404 178.692 177.300 -0.020 0.000 1.148 279 P CA 1.148 64.249 63.100 0.002 0.000 0.834 279 P CB 0.262 31.973 31.700 0.017 0.000 0.783 280 L N -1.626 119.597 121.223 -0.000 0.000 2.156 280 L HA -0.088 4.256 4.340 0.006 0.000 0.208 280 L C 2.436 179.160 176.870 -0.244 0.000 1.095 280 L CA 1.245 56.106 54.840 0.035 0.000 0.770 280 L CB -1.002 41.162 42.059 0.175 0.000 0.914 280 L HN -0.043 nan 8.230 nan 0.000 0.439 281 A N -0.213 122.292 122.820 -0.525 0.000 1.930 281 A HA -0.113 4.211 4.320 0.006 0.000 0.217 281 A C 2.311 179.587 177.584 -0.512 0.000 1.175 281 A CA 1.441 52.915 52.037 -0.938 0.000 0.627 281 A CB -0.657 17.887 19.000 -0.761 0.000 0.815 281 A HN 0.177 nan 8.150 nan 0.000 0.443 282 V N 0.440 120.190 119.914 -0.274 0.000 2.343 282 V HA -0.276 3.848 4.120 0.006 0.000 0.247 282 V C 2.293 178.312 176.094 -0.125 0.000 1.051 282 V CA 2.490 64.712 62.300 -0.130 0.000 1.036 282 V CB -0.876 30.956 31.823 0.014 0.000 0.654 282 V HN 0.724 nan 8.190 nan 0.000 0.451 283 D N -0.211 120.120 120.400 -0.115 0.000 2.097 283 D HA -0.202 4.442 4.640 0.006 0.000 0.195 283 D C 2.003 178.201 176.300 -0.169 0.000 0.989 283 D CA 1.343 55.298 54.000 -0.075 0.000 0.827 283 D CB -0.125 40.716 40.800 0.069 0.000 0.966 283 D HN 0.266 nan 8.370 nan 0.000 0.456 284 L N 0.245 121.246 121.223 -0.371 0.000 2.042 284 L HA -0.089 4.255 4.340 0.006 0.000 0.210 284 L C 2.105 178.785 176.870 -0.316 0.000 1.076 284 L CA 1.487 55.993 54.840 -0.558 0.000 0.749 284 L CB -0.524 41.037 42.059 -0.830 0.000 0.893 284 L HN 0.221 nan 8.230 nan 0.000 0.432 285 L N -0.770 120.277 121.223 -0.294 0.000 2.079 285 L HA -0.245 4.098 4.340 0.006 0.000 0.210 285 L C 2.518 179.318 176.870 -0.117 0.000 1.081 285 L CA 1.563 56.296 54.840 -0.179 0.000 0.752 285 L CB -0.530 41.406 42.059 -0.205 0.000 0.896 285 L HN 0.376 nan 8.230 nan 0.000 0.433 286 E N -0.105 119.923 120.200 -0.287 0.000 2.204 286 E HA -0.196 4.157 4.350 0.006 0.000 0.194 286 E C 1.919 178.365 176.600 -0.257 0.000 0.989 286 E CA 0.890 56.959 56.400 -0.552 0.000 0.824 286 E CB 0.158 29.491 29.700 -0.611 0.000 0.756 286 E HN 0.439 nan 8.360 nan 0.000 0.477 287 K N -0.501 119.808 120.400 -0.152 0.000 2.400 287 K HA 0.104 4.428 4.320 0.006 0.000 0.194 287 K C 1.768 178.362 176.600 -0.010 0.000 1.033 287 K CA 0.363 56.614 56.287 -0.058 0.000 1.021 287 K CB 0.278 32.761 32.500 -0.028 0.000 0.808 287 K HN 0.132 nan 8.250 nan 0.000 0.505 288 M N 0.170 119.750 119.600 -0.034 0.000 2.429 288 M HA 0.063 4.546 4.480 0.006 0.000 0.265 288 M C 0.911 177.236 176.300 0.042 0.000 1.120 288 M CA 0.896 56.201 55.300 0.008 0.000 1.173 288 M CB 0.339 32.911 32.600 -0.046 0.000 1.343 288 M HN -0.008 nan 8.290 nan 0.000 0.464 289 L N 1.468 122.686 121.223 -0.009 0.000 2.998 289 L HA 0.203 4.547 4.340 0.006 0.000 0.234 289 L C -0.539 176.500 176.870 0.280 0.000 1.350 289 L CA -0.630 54.187 54.840 -0.040 0.000 1.202 289 L CB -0.421 41.606 42.059 -0.053 0.000 1.583 289 L HN -0.063 nan 8.230 nan 0.000 0.456 290 V N 0.722 120.818 119.914 0.303 0.000 2.461 290 V HA -0.001 4.122 4.120 0.006 0.000 0.275 290 V C 1.249 177.586 176.094 0.406 0.000 1.047 290 V CA -0.373 62.098 62.300 0.284 0.000 0.955 290 V CB 1.961 33.883 31.823 0.165 0.000 0.988 290 V HN 0.352 nan 8.190 nan 0.000 0.471 291 L N 3.162 124.593 121.223 0.347 0.000 2.012 291 L HA -0.064 4.279 4.340 0.006 0.000 0.210 291 L C 1.315 178.298 176.870 0.189 0.000 1.073 291 L CA 1.764 56.760 54.840 0.261 0.000 0.748 291 L CB -0.415 41.779 42.059 0.224 0.000 0.891 291 L HN 0.815 nan 8.230 nan 0.000 0.431 292 D N -1.258 119.241 120.400 0.165 0.000 2.346 292 D HA 0.004 4.648 4.640 0.006 0.000 0.260 292 D C 1.419 177.796 176.300 0.127 0.000 1.252 292 D CA 0.750 54.829 54.000 0.131 0.000 0.895 292 D CB 1.163 42.019 40.800 0.093 0.000 1.097 292 D HN 0.373 nan 8.370 nan 0.000 0.489 293 S N 2.748 118.518 115.700 0.116 0.000 2.419 293 S HA -0.188 4.285 4.470 0.006 0.000 0.233 293 S C 1.267 175.918 174.600 0.085 0.000 1.016 293 S CA 0.669 58.932 58.200 0.104 0.000 0.974 293 S CB 0.063 63.311 63.200 0.080 0.000 0.786 293 S HN 0.427 nan 8.310 nan 0.000 0.492 294 D N 1.815 122.259 120.400 0.072 0.000 2.219 294 D HA 0.022 4.666 4.640 0.006 0.000 0.205 294 D C 1.678 178.015 176.300 0.061 0.000 0.970 294 D CA 1.009 55.043 54.000 0.056 0.000 0.851 294 D CB -0.099 40.729 40.800 0.047 0.000 0.943 294 D HN 0.558 nan 8.370 nan 0.000 0.488 295 K N -0.038 120.405 120.400 0.073 0.000 2.374 295 K HA 0.151 4.475 4.320 0.006 0.000 0.196 295 K C 0.530 177.179 176.600 0.081 0.000 1.023 295 K CA -0.223 56.106 56.287 0.070 0.000 1.103 295 K CB 0.879 33.419 32.500 0.066 0.000 0.848 295 K HN -0.028 nan 8.250 nan 0.000 0.528 296 R N 1.355 121.916 120.500 0.101 0.000 2.643 296 R HA 0.148 4.492 4.340 0.006 0.000 0.270 296 R C 0.309 176.665 176.300 0.094 0.000 1.061 296 R CA -0.180 55.989 56.100 0.115 0.000 1.107 296 R CB 0.560 30.954 30.300 0.156 0.000 0.999 296 R HN 0.096 nan 8.270 nan 0.000 0.460 297 I N 1.911 122.534 120.570 0.088 0.000 2.752 297 I HA -0.069 4.105 4.170 0.006 0.000 0.287 297 I C 0.782 176.959 176.117 0.101 0.000 1.188 297 I CA 0.487 61.839 61.300 0.086 0.000 1.427 297 I CB 0.811 38.857 38.000 0.077 0.000 1.365 297 I HN 0.727 nan 8.210 nan 0.000 0.585 298 T N 3.637 118.252 114.554 0.102 0.000 2.881 298 T HA 0.473 4.827 4.350 0.006 0.000 0.278 298 T C 1.038 175.809 174.700 0.118 0.000 0.982 298 T CA -0.181 61.990 62.100 0.119 0.000 0.989 298 T CB 1.589 70.523 68.868 0.110 0.000 1.058 298 T HN 0.699 nan 8.240 nan 0.000 0.529 299 A N 1.067 123.968 122.820 0.134 0.000 1.858 299 A HA 0.164 4.488 4.320 0.006 0.000 0.216 299 A C 2.682 180.300 177.584 0.057 0.000 1.190 299 A CA 1.990 54.067 52.037 0.065 0.000 0.617 299 A CB -1.644 17.361 19.000 0.008 0.000 0.827 299 A HN 1.301 nan 8.150 nan 0.000 0.443 300 A N -0.779 122.089 122.820 0.080 0.000 1.908 300 A HA -0.253 4.071 4.320 0.006 0.000 0.218 300 A C 2.124 179.765 177.584 0.094 0.000 1.181 300 A CA 1.879 53.967 52.037 0.086 0.000 0.627 300 A CB -0.593 18.462 19.000 0.092 0.000 0.818 300 A HN 0.685 nan 8.150 nan 0.000 0.445 301 Q N -0.890 118.967 119.800 0.096 0.000 2.123 301 Q HA 0.038 4.382 4.340 0.006 0.000 0.199 301 Q C 2.360 178.436 176.000 0.128 0.000 0.966 301 Q CA 1.168 57.032 55.803 0.102 0.000 0.845 301 Q CB -0.335 28.462 28.738 0.098 0.000 0.907 301 Q HN 0.675 nan 8.270 nan 0.000 0.439 302 A N 0.759 123.661 122.820 0.136 0.000 2.015 302 A HA -0.110 4.214 4.320 0.006 0.000 0.219 302 A C 2.001 179.746 177.584 0.269 0.000 1.163 302 A CA 0.831 52.990 52.037 0.203 0.000 0.646 302 A CB -0.531 18.566 19.000 0.162 0.000 0.806 302 A HN 0.284 nan 8.150 nan 0.000 0.448 303 L N -1.013 120.283 121.223 0.122 0.000 2.131 303 L HA -0.172 4.172 4.340 0.006 0.000 0.210 303 L C 2.681 179.493 176.870 -0.096 0.000 1.092 303 L CA 1.024 55.917 54.840 0.088 0.000 0.759 303 L CB -0.311 41.814 42.059 0.110 0.000 0.903 303 L HN 0.430 nan 8.230 nan 0.000 0.435 304 A N -2.393 120.347 122.820 -0.133 0.000 2.251 304 A HA -0.037 4.287 4.320 0.006 0.000 0.209 304 A C 0.886 178.450 177.584 -0.033 0.000 1.187 304 A CA -0.163 51.683 52.037 -0.317 0.000 0.823 304 A CB -0.612 18.330 19.000 -0.096 0.000 0.846 304 A HN 0.302 nan 8.150 nan 0.000 0.486 305 H N 0.090 119.207 119.070 0.079 0.000 2.815 305 H HA 0.276 4.836 4.556 0.006 0.000 0.350 305 H C 1.373 176.757 175.328 0.093 0.000 1.080 305 H CA 0.506 56.619 56.048 0.108 0.000 1.433 305 H CB 1.185 31.045 29.762 0.163 0.000 1.432 305 H HN 0.177 nan 8.280 nan 0.000 0.592 306 A N 5.037 127.715 122.820 -0.236 0.000 2.178 306 A HA -0.233 4.090 4.320 0.006 0.000 0.218 306 A C 1.842 179.454 177.584 0.047 0.000 1.157 306 A CA 0.946 52.932 52.037 -0.085 0.000 0.689 306 A CB -0.765 18.140 19.000 -0.159 0.000 0.787 306 A HN 0.840 nan 8.150 nan 0.000 0.465 307 Y N -0.782 119.532 120.300 0.023 0.000 2.421 307 Y HA -0.072 4.482 4.550 0.006 0.000 0.292 307 Y C 0.886 176.574 175.900 -0.354 0.000 1.136 307 Y CA 1.003 58.981 58.100 -0.203 0.000 1.255 307 Y CB -0.239 37.996 38.460 -0.374 0.000 0.991 307 Y HN 0.335 nan 8.280 nan 0.000 0.552 308 F N -1.568 118.457 119.950 0.125 0.000 2.654 308 F HA 0.370 4.900 4.527 0.006 0.000 0.303 308 F C 1.989 177.802 175.800 0.022 0.000 1.099 308 F CA 0.180 58.216 58.000 0.059 0.000 1.270 308 F CB -0.267 38.861 39.000 0.212 0.000 1.024 308 F HN 0.012 nan 8.300 nan 0.000 0.548 309 A N 0.165 123.054 122.820 0.115 0.000 2.093 309 A HA -0.271 4.052 4.320 0.006 0.000 0.222 309 A C 2.264 179.834 177.584 -0.023 0.000 1.162 309 A CA 1.829 53.911 52.037 0.076 0.000 0.655 309 A CB -0.476 18.537 19.000 0.022 0.000 0.805 309 A HN 0.493 nan 8.150 nan 0.000 0.461 310 Q N -2.134 117.572 119.800 -0.157 0.000 2.269 310 Q HA -0.098 4.246 4.340 0.006 0.000 0.201 310 Q C 1.232 176.929 176.000 -0.506 0.000 0.946 310 Q CA 1.273 56.849 55.803 -0.379 0.000 0.877 310 Q CB 0.042 28.432 28.738 -0.580 0.000 0.963 310 Q HN 0.863 nan 8.270 nan 0.000 0.472 311 Y N -1.748 118.457 120.300 -0.158 0.000 2.535 311 Y HA 0.073 4.626 4.550 0.006 0.000 0.266 311 Y C 0.607 176.272 175.900 -0.392 0.000 1.088 311 Y CA -0.354 57.522 58.100 -0.374 0.000 1.285 311 Y CB 0.116 38.153 38.460 -0.706 0.000 1.166 311 Y HN 0.137 nan 8.280 nan 0.000 0.525 312 H N 1.958 120.943 119.070 -0.141 0.000 3.157 312 H HA 0.057 4.617 4.556 0.006 0.000 0.299 312 H C -1.006 174.375 175.328 0.088 0.000 0.961 312 H CA 0.134 56.222 56.048 0.065 0.000 1.428 312 H CB 0.068 29.934 29.762 0.174 0.000 1.459 312 H HN 0.059 nan 8.280 nan 0.000 0.566 313 D N 7.042 127.319 120.400 -0.206 0.000 2.346 313 D HA 0.175 4.819 4.640 0.006 0.000 0.255 313 D C -1.985 174.186 176.300 -0.215 0.000 1.276 313 D CA -2.103 51.771 54.000 -0.210 0.000 0.941 313 D CB 1.379 42.169 40.800 -0.017 0.000 1.199 313 D HN 0.360 nan 8.370 nan 0.000 0.537 314 P HA -0.076 nan 4.420 nan 0.000 0.221 314 P C 0.379 177.675 177.300 -0.008 0.000 1.145 314 P CA 0.795 63.827 63.100 -0.114 0.000 0.795 314 P CB 0.605 32.266 31.700 -0.065 0.000 0.775 315 D N -0.936 119.452 120.400 -0.020 0.000 2.350 315 D HA -0.030 4.614 4.640 0.006 0.000 0.213 315 D C 0.591 176.904 176.300 0.022 0.000 1.031 315 D CA 0.732 54.737 54.000 0.009 0.000 0.861 315 D CB -0.067 40.734 40.800 0.001 0.000 0.926 315 D HN 0.156 nan 8.370 nan 0.000 0.520 316 D N 0.422 120.840 120.400 0.029 0.000 2.720 316 D HA 0.062 4.706 4.640 0.006 0.000 0.285 316 D C -0.607 175.739 176.300 0.076 0.000 1.359 316 D CA -0.088 53.937 54.000 0.043 0.000 0.818 316 D CB 0.119 40.944 40.800 0.043 0.000 1.108 316 D HN -0.081 nan 8.370 nan 0.000 0.474 317 E N 1.547 121.804 120.200 0.095 0.000 3.303 317 E HA 0.234 4.588 4.350 0.006 0.000 0.215 317 E C -2.324 174.368 176.600 0.153 0.000 1.181 317 E CA -1.584 54.894 56.400 0.131 0.000 0.998 317 E CB 1.399 31.190 29.700 0.152 0.000 1.312 317 E HN 0.241 nan 8.360 nan 0.000 0.412 318 P HA 0.046 nan 4.420 nan 0.000 0.274 318 P C 0.080 177.562 177.300 0.303 0.000 1.237 318 P CA -0.336 62.882 63.100 0.196 0.000 0.793 318 P CB 1.091 32.887 31.700 0.160 0.000 0.977 319 V N -1.984 118.069 119.914 0.231 0.000 3.302 319 V HA 0.886 5.010 4.120 0.006 0.000 0.316 319 V C 0.012 176.171 176.094 0.108 0.000 1.111 319 V CA -1.201 61.195 62.300 0.160 0.000 1.029 319 V CB 0.594 32.457 31.823 0.068 0.000 1.170 319 V HN 0.727 nan 8.190 nan 0.000 0.452 320 A N 0.133 122.820 122.820 -0.222 0.000 2.295 320 A HA 0.636 4.960 4.320 0.006 0.000 0.318 320 A C -0.259 177.280 177.584 -0.076 0.000 1.134 320 A CA -0.631 51.173 52.037 -0.388 0.000 0.827 320 A CB 0.261 18.721 19.000 -0.902 0.000 1.136 320 A HN 0.936 nan 8.150 nan 0.000 0.493 321 D N 1.120 121.511 120.400 -0.015 0.000 2.368 321 D HA 0.307 4.950 4.640 0.006 0.000 0.240 321 D C -2.307 174.149 176.300 0.261 0.000 1.169 321 D CA -0.626 53.439 54.000 0.108 0.000 0.906 321 D CB -0.051 40.808 40.800 0.099 0.000 1.187 321 D HN 0.189 nan 8.370 nan 0.000 0.435 322 P HA -0.058 nan 4.420 nan 0.000 0.261 322 P C -0.703 176.698 177.300 0.168 0.000 1.183 322 P CA 0.242 63.437 63.100 0.158 0.000 0.761 322 P CB -0.097 31.659 31.700 0.093 0.000 0.785 323 Y N 3.742 123.993 120.300 -0.081 0.000 2.504 323 Y HA 0.197 4.750 4.550 0.006 0.000 0.339 323 Y C 0.187 175.989 175.900 -0.163 0.000 0.974 323 Y CA -1.171 56.720 58.100 -0.348 0.000 1.232 323 Y CB 0.107 38.365 38.460 -0.337 0.000 1.108 323 Y HN 0.272 nan 8.280 nan 0.000 0.509 324 D N 4.933 125.076 120.400 -0.428 0.000 2.348 324 D HA -0.014 4.630 4.640 0.006 0.000 0.259 324 D C 0.229 176.255 176.300 -0.457 0.000 1.296 324 D CA 0.609 54.423 54.000 -0.311 0.000 0.931 324 D CB 0.780 41.500 40.800 -0.134 0.000 1.067 324 D HN 0.833 nan 8.370 nan 0.000 0.503 325 Q N 1.507 121.056 119.800 -0.419 0.000 2.219 325 Q HA 0.010 4.354 4.340 0.006 0.000 0.209 325 Q C 1.515 177.214 176.000 -0.503 0.000 0.854 325 Q CA -0.130 55.354 55.803 -0.532 0.000 0.960 325 Q CB 0.392 28.890 28.738 -0.400 0.000 1.116 325 Q HN 0.496 nan 8.270 nan 0.000 0.500 326 S N -0.171 115.401 115.700 -0.212 0.000 2.500 326 S HA -0.163 4.311 4.470 0.006 0.000 0.239 326 S C 1.481 176.046 174.600 -0.058 0.000 0.989 326 S CA 0.564 58.688 58.200 -0.125 0.000 0.951 326 S CB -0.697 62.479 63.200 -0.041 0.000 0.759 326 S HN 0.578 nan 8.310 nan 0.000 0.523 327 F N 1.893 121.883 119.950 0.066 0.000 2.333 327 F HA 0.174 4.704 4.527 0.006 0.000 0.300 327 F C 2.004 177.963 175.800 0.264 0.000 1.083 327 F CA 0.676 58.802 58.000 0.211 0.000 1.395 327 F CB -0.669 38.578 39.000 0.413 0.000 1.056 327 F HN 0.065 nan 8.300 nan 0.000 0.529 328 E N 1.053 120.962 120.200 -0.484 0.000 2.110 328 E HA -0.145 4.209 4.350 0.006 0.000 0.193 328 E C 2.246 178.836 176.600 -0.017 0.000 0.988 328 E CA 1.397 57.635 56.400 -0.271 0.000 0.804 328 E CB -0.495 28.964 29.700 -0.402 0.000 0.745 328 E HN 0.501 nan 8.360 nan 0.000 0.458 329 S N 0.525 116.213 115.700 -0.020 0.000 2.481 329 S HA -0.045 4.428 4.470 0.006 0.000 0.231 329 S C 1.107 175.755 174.600 0.080 0.000 0.996 329 S CA 0.128 58.337 58.200 0.016 0.000 0.942 329 S CB 0.034 63.225 63.200 -0.015 0.000 0.768 329 S HN 0.101 nan 8.310 nan 0.000 0.520 330 R N 2.143 122.739 120.500 0.159 0.000 2.491 330 R HA 0.350 4.694 4.340 0.006 0.000 0.283 330 R C -0.202 176.236 176.300 0.229 0.000 1.072 330 R CA 0.657 56.844 56.100 0.145 0.000 1.048 330 R CB 0.210 30.575 30.300 0.108 0.000 0.983 330 R HN 0.281 nan 8.270 nan 0.000 0.450 331 D N 5.298 125.759 120.400 0.101 0.000 2.472 331 D HA 0.374 5.018 4.640 0.006 0.000 0.234 331 D C -0.276 176.025 176.300 0.001 0.000 1.088 331 D CA -0.444 53.634 54.000 0.131 0.000 0.882 331 D CB 0.347 41.199 40.800 0.087 0.000 1.037 331 D HN 0.299 nan 8.370 nan 0.000 0.520 332 L N 0.247 121.433 121.223 -0.063 0.000 2.298 332 L HA 0.682 5.026 4.340 0.006 0.000 0.268 332 L C 0.329 177.122 176.870 -0.128 0.000 1.010 332 L CA -0.992 53.629 54.840 -0.366 0.000 0.812 332 L CB 1.883 43.263 42.059 -1.132 0.000 1.331 332 L HN 0.350 nan 8.230 nan 0.000 0.450 333 L N 0.473 121.601 121.223 -0.158 0.000 2.439 333 L HA 0.296 4.640 4.340 0.006 0.000 0.259 333 L C 1.247 178.165 176.870 0.080 0.000 1.129 333 L CA -0.401 54.436 54.840 -0.004 0.000 0.803 333 L CB 0.961 43.001 42.059 -0.033 0.000 1.161 333 L HN 0.550 nan 8.230 nan 0.000 0.462 334 I N 0.935 121.597 120.570 0.153 0.000 2.118 334 I HA -0.331 3.843 4.170 0.006 0.000 0.241 334 I C 2.624 178.813 176.117 0.120 0.000 1.070 334 I CA 2.235 63.659 61.300 0.207 0.000 1.327 334 I CB -0.659 37.428 38.000 0.145 0.000 1.034 334 I HN 0.962 nan 8.210 nan 0.000 0.405 335 D N 0.328 120.740 120.400 0.019 0.000 2.182 335 D HA -0.202 4.442 4.640 0.006 0.000 0.201 335 D C 1.960 178.218 176.300 -0.070 0.000 0.986 335 D CA 1.631 55.605 54.000 -0.043 0.000 0.847 335 D CB -0.519 40.248 40.800 -0.055 0.000 0.942 335 D HN 0.590 nan 8.370 nan 0.000 0.467 336 E N -1.270 118.865 120.200 -0.109 0.000 2.076 336 E HA -0.047 4.307 4.350 0.006 0.000 0.190 336 E C 2.066 178.528 176.600 -0.230 0.000 0.979 336 E CA 0.556 56.826 56.400 -0.217 0.000 0.807 336 E CB -0.190 29.308 29.700 -0.337 0.000 0.761 336 E HN 0.835 nan 8.360 nan 0.000 0.454 337 W N 1.838 123.086 121.300 -0.088 0.000 2.355 337 W HA -0.129 4.534 4.660 0.006 0.000 0.309 337 W C 2.532 179.025 176.519 -0.043 0.000 1.206 337 W CA 0.709 57.991 57.345 -0.105 0.000 1.284 337 W CB -0.000 29.475 29.460 0.025 0.000 1.145 337 W HN -0.018 nan 8.180 nan 0.000 0.502 338 K N 0.227 120.729 120.400 0.170 0.000 2.103 338 K HA -0.229 4.095 4.320 0.006 0.000 0.207 338 K C 2.320 178.933 176.600 0.023 0.000 1.048 338 K CA 1.733 57.934 56.287 -0.144 0.000 0.930 338 K CB -0.453 31.742 32.500 -0.508 0.000 0.716 338 K HN 0.011 nan 8.250 nan 0.000 0.444 339 S N 0.188 115.879 115.700 -0.014 0.000 2.368 339 S HA -0.098 4.376 4.470 0.006 0.000 0.224 339 S C 1.862 176.483 174.600 0.036 0.000 1.029 339 S CA 0.837 59.031 58.200 -0.009 0.000 0.988 339 S CB -0.166 62.997 63.200 -0.063 0.000 0.838 339 S HN 0.275 nan 8.310 nan 0.000 0.462 340 L N 1.522 122.734 121.223 -0.019 0.000 2.083 340 L HA -0.028 4.316 4.340 0.006 0.000 0.209 340 L C 2.703 179.683 176.870 0.184 0.000 1.083 340 L CA 1.861 56.676 54.840 -0.042 0.000 0.752 340 L CB -1.279 40.544 42.059 -0.392 0.000 0.899 340 L HN 0.316 nan 8.230 nan 0.000 0.433 341 T N -1.989 112.750 114.554 0.309 0.000 2.674 341 T HA -0.270 4.083 4.350 0.006 0.000 0.265 341 T C 1.738 176.592 174.700 0.256 0.000 1.039 341 T CA 1.678 64.067 62.100 0.482 0.000 1.150 341 T CB -0.520 68.782 68.868 0.723 0.000 0.864 341 T HN 0.294 nan 8.240 nan 0.000 0.427 342 Y N 2.318 122.562 120.300 -0.093 0.000 2.165 342 Y HA -0.222 4.331 4.550 0.006 0.000 0.286 342 Y C 2.062 177.823 175.900 -0.231 0.000 1.155 342 Y CA 1.533 59.301 58.100 -0.554 0.000 1.164 342 Y CB -0.565 37.425 38.460 -0.782 0.000 0.978 342 Y HN 0.148 nan 8.280 nan 0.000 0.513 343 D N 0.061 120.431 120.400 -0.049 0.000 2.106 343 D HA -0.194 4.450 4.640 0.006 0.000 0.191 343 D C 2.049 178.321 176.300 -0.046 0.000 0.997 343 D CA 1.813 55.782 54.000 -0.053 0.000 0.834 343 D CB -0.232 40.590 40.800 0.037 0.000 0.956 343 D HN 0.444 nan 8.370 nan 0.000 0.448 344 E N 0.189 120.418 120.200 0.049 0.000 2.150 344 E HA -0.080 4.274 4.350 0.006 0.000 0.193 344 E C 2.409 179.040 176.600 0.051 0.000 0.985 344 E CA 0.180 56.627 56.400 0.079 0.000 0.814 344 E CB -0.167 29.604 29.700 0.117 0.000 0.752 344 E HN 0.192 nan 8.360 nan 0.000 0.466 345 V N 2.838 122.731 119.914 -0.035 0.000 2.237 345 V HA -0.215 3.909 4.120 0.006 0.000 0.245 345 V C 2.475 178.529 176.094 -0.068 0.000 1.046 345 V CA 1.754 64.019 62.300 -0.058 0.000 1.007 345 V CB -0.615 31.135 31.823 -0.121 0.000 0.638 345 V HN 0.341 nan 8.190 nan 0.000 0.445 346 I N 0.983 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