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 3fv3_1_D DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQXQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 S N -0.500 115.237 115.700 0.061 0.000 2.569 2 S HA 0.819 5.289 4.470 0.000 0.000 0.280 2 S C -1.079 173.578 174.600 0.094 0.000 1.111 2 S CA -0.764 57.489 58.200 0.088 0.000 0.887 2 S CB 1.665 64.911 63.200 0.077 0.000 1.095 2 S HN 0.410 nan 8.310 nan 0.000 0.476 3 I N 2.122 122.779 120.570 0.146 0.000 2.439 3 I HA 0.350 4.520 4.170 0.000 0.000 0.285 3 I C -0.286 175.932 176.117 0.168 0.000 1.021 3 I CA -0.484 60.906 61.300 0.150 0.000 1.091 3 I CB 2.077 40.174 38.000 0.161 0.000 1.242 3 I HN 0.581 nan 8.210 nan 0.000 0.439 4 S N 6.396 122.156 115.700 0.100 0.000 2.562 4 S HA 0.653 5.123 4.470 0.000 0.000 0.275 4 S C -0.598 174.048 174.600 0.077 0.000 1.281 4 S CA -0.424 57.819 58.200 0.071 0.000 1.045 4 S CB 1.480 64.708 63.200 0.047 0.000 0.962 4 S HN 0.403 nan 8.310 nan 0.000 0.503 5 L N 2.651 123.908 121.223 0.057 0.000 2.438 5 L HA 0.509 4.849 4.340 0.000 0.000 0.270 5 L C -0.098 176.787 176.870 0.025 0.000 0.972 5 L CA -0.163 54.710 54.840 0.055 0.000 0.831 5 L CB 1.985 44.108 42.059 0.106 0.000 1.273 5 L HN 0.621 nan 8.230 nan 0.000 0.405 6 S N 4.779 120.496 115.700 0.029 0.000 2.549 6 S HA 0.497 4.968 4.470 0.000 0.000 0.283 6 S C -0.376 174.239 174.600 0.026 0.000 1.320 6 S CA -0.236 57.984 58.200 0.032 0.000 1.058 6 S CB -0.019 63.199 63.200 0.030 0.000 0.882 6 S HN 0.569 nan 8.310 nan 0.000 0.498 7 L N 5.761 127.010 121.223 0.043 0.000 2.287 7 L HA 0.507 4.847 4.340 0.000 0.000 0.287 7 L C -0.462 176.474 176.870 0.110 0.000 1.022 7 L CA -0.579 54.307 54.840 0.077 0.000 0.814 7 L CB 1.287 43.396 42.059 0.084 0.000 1.217 7 L HN 0.600 nan 8.230 nan 0.000 0.420 8 I N 3.254 123.857 120.570 0.056 0.000 2.352 8 I HA 0.102 4.272 4.170 0.000 0.000 0.290 8 I C 0.465 176.505 176.117 -0.129 0.000 1.036 8 I CA -0.204 61.085 61.300 -0.017 0.000 1.336 8 I CB 0.746 38.720 38.000 -0.044 0.000 1.407 8 I HN 0.517 nan 8.210 nan 0.000 0.497 9 N N 6.610 125.185 118.700 -0.208 0.000 2.421 9 N HA 0.023 4.763 4.740 0.000 0.000 0.260 9 N C 0.495 175.764 175.510 -0.401 0.000 1.173 9 N CA 0.246 52.953 53.050 -0.572 0.000 0.960 9 N CB 0.453 38.729 38.487 -0.353 0.000 1.273 9 N HN 0.526 nan 8.380 nan 0.000 0.497 10 E N 1.934 121.881 120.200 -0.421 0.000 2.479 10 E HA 0.156 4.506 4.350 0.000 0.000 0.193 10 E C 0.960 177.442 176.600 -0.197 0.000 1.049 10 E CA 0.206 56.465 56.400 -0.235 0.000 0.870 10 E CB 0.369 29.966 29.700 -0.171 0.000 0.944 10 E HN 0.813 nan 8.360 nan 0.000 0.492 11 G N 2.222 110.871 108.800 -0.250 0.000 3.146 11 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 11 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 11 G C -1.581 173.264 174.900 -0.091 0.000 1.853 11 G CA 0.007 45.024 45.100 -0.138 0.000 1.465 11 G HN 0.198 nan 8.290 nan 0.000 0.537 12 P HA 0.343 nan 4.420 nan 0.000 0.240 12 P C 0.454 177.751 177.300 -0.006 0.000 1.190 12 P CA 1.482 64.600 63.100 0.030 0.000 0.781 12 P CB 0.642 32.370 31.700 0.047 0.000 0.931 13 S N -1.766 113.881 115.700 -0.088 0.000 2.688 13 S HA 0.543 5.013 4.470 0.000 0.000 0.275 13 S C -1.575 172.910 174.600 -0.192 0.000 1.175 13 S CA -0.421 57.760 58.200 -0.032 0.000 0.818 13 S CB 0.982 64.167 63.200 -0.025 0.000 1.157 13 S HN -0.112 nan 8.310 nan 0.000 0.482 14 Y N 0.573 120.827 120.300 -0.077 0.000 2.350 14 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 14 Y C 0.184 176.027 175.900 -0.096 0.000 0.961 14 Y CA -0.588 57.461 58.100 -0.086 0.000 1.100 14 Y CB 1.780 40.181 38.460 -0.099 0.000 1.179 14 Y HN 0.820 nan 8.280 nan 0.000 0.454 15 A N 1.799 124.628 122.820 0.015 0.000 2.423 15 A HA 0.929 5.249 4.320 0.000 0.000 0.304 15 A C -0.941 176.630 177.584 -0.022 0.000 1.104 15 A CA -0.673 51.347 52.037 -0.028 0.000 0.757 15 A CB 1.496 20.460 19.000 -0.058 0.000 1.313 15 A HN 0.578 nan 8.150 nan 0.000 0.423 16 S N -0.001 115.673 115.700 -0.044 0.000 2.599 16 S HA 0.460 4.930 4.470 0.000 0.000 0.287 16 S C -0.900 173.676 174.600 -0.040 0.000 1.105 16 S CA -0.798 57.381 58.200 -0.035 0.000 0.899 16 S CB 1.591 64.769 63.200 -0.037 0.000 1.100 16 S HN 0.588 nan 8.310 nan 0.000 0.482 17 K N 1.524 121.909 120.400 -0.024 0.000 2.312 17 K HA 0.525 4.845 4.320 0.000 0.000 0.287 17 K C -1.198 175.387 176.600 -0.024 0.000 1.062 17 K CA -0.219 56.058 56.287 -0.016 0.000 0.934 17 K CB 0.707 33.205 32.500 -0.004 0.000 1.027 17 K HN 0.250 nan 8.250 nan 0.000 0.478 18 V N 2.235 122.138 119.914 -0.018 0.000 2.686 18 V HA 0.198 4.318 4.120 0.000 0.000 0.306 18 V C -0.584 175.532 176.094 0.037 0.000 1.065 18 V CA -0.839 61.447 62.300 -0.025 0.000 0.894 18 V CB 2.193 33.953 31.823 -0.104 0.000 1.004 18 V HN 0.726 nan 8.190 nan 0.000 0.424 19 S N 3.018 118.737 115.700 0.032 0.000 2.525 19 S HA 0.809 5.279 4.470 0.000 0.000 0.290 19 S C -0.503 174.126 174.600 0.049 0.000 1.152 19 S CA -0.575 57.654 58.200 0.049 0.000 1.072 19 S CB 1.867 65.092 63.200 0.042 0.000 1.027 19 S HN 0.494 nan 8.310 nan 0.000 0.500 20 V N 1.606 121.540 119.914 0.035 0.000 2.709 20 V HA 0.923 5.043 4.120 0.000 0.000 0.308 20 V C 0.396 176.559 176.094 0.116 0.000 1.062 20 V CA -0.060 62.208 62.300 -0.054 0.000 0.901 20 V CB 1.028 32.581 31.823 -0.450 0.000 1.003 20 V HN 1.272 nan 8.190 nan 0.000 0.425 21 G N 3.210 112.094 108.800 0.140 0.000 2.663 21 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 21 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 21 G C 0.654 175.651 174.900 0.162 0.000 1.288 21 G CA 0.210 45.471 45.100 0.267 0.000 0.836 21 G HN 1.570 nan 8.290 nan 0.000 0.584 22 S N -0.273 115.513 115.700 0.144 0.000 2.399 22 S HA -0.164 4.306 4.470 0.000 0.000 0.231 22 S C 1.632 176.277 174.600 0.075 0.000 1.022 22 S CA 1.927 60.181 58.200 0.090 0.000 0.983 22 S CB -0.266 62.979 63.200 0.076 0.000 0.803 22 S HN 1.663 nan 8.310 nan 0.000 0.480 23 N N 1.066 119.817 118.700 0.085 0.000 2.276 23 N HA 0.100 4.840 4.740 0.000 0.000 0.212 23 N C -0.519 175.036 175.510 0.075 0.000 1.127 23 N CA -0.131 52.957 53.050 0.063 0.000 0.834 23 N CB -0.635 37.876 38.487 0.040 0.000 1.014 23 N HN 0.438 nan 8.380 nan 0.000 0.491 24 K N 0.643 121.098 120.400 0.092 0.000 3.730 24 K HA -0.239 4.081 4.320 0.000 0.000 0.276 24 K C -0.401 176.253 176.600 0.092 0.000 0.904 24 K CA 0.544 56.881 56.287 0.083 0.000 0.741 24 K CB -1.132 31.400 32.500 0.053 0.000 1.542 24 K HN 0.576 nan 8.250 nan 0.000 0.446 28 T N 1.336 115.888 114.554 -0.003 0.000 2.756 28 T HA 0.633 4.983 4.350 0.000 0.000 0.290 28 T C 0.075 174.744 174.700 -0.053 0.000 0.985 28 T CA -0.509 61.576 62.100 -0.025 0.000 0.955 28 T CB 0.695 69.549 68.868 -0.024 0.000 0.930 28 T HN 0.416 nan 8.240 nan 0.000 0.451 29 V N 1.589 121.461 119.914 -0.071 0.000 2.876 29 V HA 0.685 4.805 4.120 0.000 0.000 0.312 29 V C -0.266 175.749 176.094 -0.132 0.000 1.085 29 V CA -1.418 60.810 62.300 -0.120 0.000 0.945 29 V CB 1.482 33.256 31.823 -0.082 0.000 1.017 29 V HN 0.786 nan 8.190 nan 0.000 0.428 30 I N 4.133 124.606 120.570 -0.162 0.000 2.556 30 I HA 0.196 4.366 4.170 0.000 0.000 0.284 30 I C -0.076 175.960 176.117 -0.136 0.000 1.114 30 I CA -0.052 61.172 61.300 -0.127 0.000 1.418 30 I CB 0.720 38.639 38.000 -0.134 0.000 1.394 30 I HN 0.433 nan 8.210 nan 0.000 0.552 31 I N 5.682 126.188 120.570 -0.108 0.000 2.337 31 I HA 0.146 4.316 4.170 0.000 0.000 0.291 31 I C -0.213 175.814 176.117 -0.151 0.000 1.046 31 I CA 0.166 61.376 61.300 -0.150 0.000 1.324 31 I CB 0.517 38.423 38.000 -0.158 0.000 1.409 31 I HN 0.513 nan 8.210 nan 0.000 0.494 32 D N 4.220 124.525 120.400 -0.159 0.000 2.421 32 D HA 0.181 4.821 4.640 0.000 0.000 0.254 32 D C 1.039 177.264 176.300 -0.125 0.000 1.238 32 D CA -0.336 53.597 54.000 -0.111 0.000 0.919 32 D CB 1.252 42.018 40.800 -0.056 0.000 1.152 32 D HN 0.599 nan 8.370 nan 0.000 0.552 33 T N -0.222 114.233 114.554 -0.165 0.000 3.118 33 T HA 0.103 4.453 4.350 0.000 0.000 0.260 33 T C 1.601 176.285 174.700 -0.026 0.000 1.139 33 T CA 0.504 62.500 62.100 -0.173 0.000 1.085 33 T CB 0.175 68.850 68.868 -0.321 0.000 0.934 33 T HN 0.300 nan 8.240 nan 0.000 0.518 34 G N 0.893 109.705 108.800 0.020 0.000 3.042 34 G HA2 0.384 4.344 3.960 0.000 0.000 0.212 34 G HA3 0.384 4.344 3.960 0.000 0.000 0.212 34 G C 0.484 175.472 174.900 0.147 0.000 1.166 34 G CA 0.208 45.358 45.100 0.084 0.000 0.767 34 G HN 0.768 nan 8.290 nan 0.000 0.546 35 S N -1.940 113.856 115.700 0.161 0.000 2.732 35 S HA 0.674 5.144 4.470 0.000 0.000 0.293 35 S C 0.029 174.753 174.600 0.207 0.000 1.159 35 S CA -0.220 58.130 58.200 0.251 0.000 0.847 35 S CB 1.922 65.380 63.200 0.430 0.000 1.169 35 S HN -0.094 nan 8.310 nan 0.000 0.501 36 S N 0.024 115.880 115.700 0.260 0.000 2.847 36 S HA 0.356 4.827 4.470 0.000 0.000 0.254 36 S C -1.137 173.635 174.600 0.286 0.000 1.039 36 S CA -0.438 57.890 58.200 0.213 0.000 1.113 36 S CB 0.045 63.347 63.200 0.171 0.000 1.092 36 S HN 0.691 nan 8.310 nan 0.000 0.620 37 D N 1.290 121.941 120.400 0.418 0.000 2.256 37 D HA 0.326 4.966 4.640 0.000 0.000 0.246 37 D C -1.328 175.263 176.300 0.484 0.000 1.042 37 D CA -0.328 54.002 54.000 0.550 0.000 0.841 37 D CB 1.575 42.788 40.800 0.688 0.000 1.223 37 D HN 0.092 nan 8.370 nan 0.000 0.470 38 F N 4.808 124.888 119.950 0.215 0.000 2.391 38 F HA 0.368 4.895 4.527 0.000 0.000 0.359 38 F C -0.770 175.041 175.800 0.019 0.000 1.122 38 F CA -1.402 56.620 58.000 0.037 0.000 1.120 38 F CB 0.407 39.406 39.000 -0.002 0.000 1.142 38 F HN 0.322 nan 8.300 nan 0.000 0.483 39 W N 7.573 128.797 121.300 -0.127 0.000 2.864 39 W HA 0.738 5.398 4.660 0.000 0.000 0.343 39 W C -1.825 174.487 176.519 -0.346 0.000 1.109 39 W CA -1.417 55.677 57.345 -0.419 0.000 1.192 39 W CB 0.653 29.879 29.460 -0.390 0.000 1.426 39 W HN 0.523 nan 8.180 nan 0.000 0.529 40 V N -0.095 119.776 119.914 -0.072 0.000 2.864 40 V HA 0.683 4.803 4.120 0.000 0.000 0.314 40 V C -0.656 175.589 176.094 0.252 0.000 1.073 40 V CA -1.196 61.061 62.300 -0.071 0.000 0.956 40 V CB 1.106 32.767 31.823 -0.270 0.000 1.023 40 V HN 0.408 nan 8.190 nan 0.000 0.435 41 V N 3.064 123.110 119.914 0.220 0.000 2.427 41 V HA 0.195 4.315 4.120 0.000 0.000 0.268 41 V C 0.622 176.817 176.094 0.167 0.000 1.046 41 V CA 0.048 62.501 62.300 0.255 0.000 0.970 41 V CB 0.612 32.561 31.823 0.209 0.000 1.001 41 V HN 1.057 nan 8.190 nan 0.000 0.476 42 D N 3.711 124.189 120.400 0.129 0.000 2.443 42 D HA -0.030 4.610 4.640 0.000 0.000 0.239 42 D C 1.421 177.736 176.300 0.024 0.000 1.136 42 D CA 0.556 54.592 54.000 0.060 0.000 0.879 42 D CB 1.397 42.205 40.800 0.014 0.000 1.195 42 D HN 0.684 nan 8.370 nan 0.000 0.443 43 S N 2.733 118.417 115.700 -0.027 0.000 2.419 43 S HA -0.197 4.273 4.470 0.000 0.000 0.235 43 S C 1.057 175.640 174.600 -0.027 0.000 1.019 43 S CA 1.021 59.202 58.200 -0.031 0.000 0.982 43 S CB -0.228 62.929 63.200 -0.071 0.000 0.789 43 S HN 0.583 nan 8.310 nan 0.000 0.490 44 N N 1.411 120.089 118.700 -0.036 0.000 2.251 44 N HA 0.492 5.232 4.740 0.000 0.000 0.217 44 N C 0.074 175.576 175.510 -0.014 0.000 1.124 44 N CA 0.138 53.170 53.050 -0.029 0.000 0.843 44 N CB 0.501 38.962 38.487 -0.043 0.000 1.024 44 N HN 0.514 nan 8.380 nan 0.000 0.501 45 A N 0.954 123.775 122.820 0.002 0.000 2.466 45 A HA 0.091 4.411 4.320 0.000 0.000 0.238 45 A C 0.342 177.931 177.584 0.008 0.000 1.074 45 A CA 0.155 52.198 52.037 0.011 0.000 0.774 45 A CB 0.279 19.302 19.000 0.040 0.000 1.015 45 A HN 0.284 nan 8.150 nan 0.000 0.498 46 Q N 1.261 121.063 119.800 0.002 0.000 2.340 46 Q HA 0.452 4.792 4.340 0.000 0.000 0.259 46 Q C -0.835 175.170 176.000 0.009 0.000 0.964 46 Q CA -0.328 55.477 55.803 0.003 0.000 0.900 46 Q CB 0.583 29.318 28.738 -0.005 0.000 1.228 46 Q HN 0.719 nan 8.270 nan 0.000 0.449 47 c N 3.653 122.265 118.600 0.020 0.000 2.657 47 c HA 0.649 5.219 4.570 0.000 0.000 0.404 47 c C 1.347 175.448 174.090 0.018 0.000 1.291 47 c CA -0.206 56.141 56.329 0.029 0.000 2.218 47 c CB -0.091 42.442 42.510 0.038 0.000 2.687 47 c HN 1.001 nan 8.230 nan 0.000 0.634 48 G N 1.125 109.938 108.800 0.021 0.000 2.690 48 G HA2 0.165 4.125 3.960 0.000 0.000 0.239 48 G HA3 0.165 4.125 3.960 0.000 0.000 0.239 48 G C -0.194 174.717 174.900 0.018 0.000 1.233 48 G CA -0.388 44.721 45.100 0.016 0.000 0.847 48 G HN 0.886 nan 8.290 nan 0.000 0.588 49 K N 0.271 120.679 120.400 0.013 0.000 2.453 49 K HA 0.282 4.602 4.320 0.000 0.000 0.280 49 K C 1.398 178.009 176.600 0.018 0.000 1.045 49 K CA 1.106 57.401 56.287 0.013 0.000 1.059 49 K CB -0.207 32.299 32.500 0.010 0.000 0.901 49 K HN 1.156 nan 8.250 nan 0.000 0.475 50 G N 2.184 110.995 108.800 0.018 0.000 2.155 50 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 50 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 50 G C -0.167 174.748 174.900 0.025 0.000 0.983 50 G CA 0.244 45.356 45.100 0.020 0.000 0.676 50 G HN 0.481 nan 8.290 nan 0.000 0.528 51 V N 0.663 120.595 119.914 0.029 0.000 2.398 51 V HA 0.472 4.592 4.120 0.000 0.000 0.286 51 V C 0.025 176.142 176.094 0.037 0.000 1.026 51 V CA -0.484 61.839 62.300 0.037 0.000 0.868 51 V CB 1.858 33.710 31.823 0.048 0.000 0.982 51 V HN 0.232 nan 8.190 nan 0.000 0.443 52 D N 3.415 123.836 120.400 0.036 0.000 2.741 52 D HA 0.108 4.748 4.640 0.000 0.000 0.233 52 D C 1.259 177.584 176.300 0.042 0.000 1.160 52 D CA -0.270 53.749 54.000 0.032 0.000 1.003 52 D CB 0.248 41.062 40.800 0.023 0.000 1.064 52 D HN 0.756 nan 8.370 nan 0.000 0.503 53 c N 0.744 119.378 118.600 0.057 0.000 2.472 53 c HA 0.196 4.766 4.570 0.000 0.000 0.278 53 c C 1.523 175.661 174.090 0.080 0.000 1.447 53 c CA -0.202 56.179 56.329 0.086 0.000 1.773 53 c CB -0.517 42.064 42.510 0.118 0.000 1.793 53 c HN 0.289 nan 8.230 nan 0.000 0.544 54 K N 1.832 122.265 120.400 0.055 0.000 2.358 54 K HA 0.074 4.394 4.320 0.000 0.000 0.197 54 K C 1.818 178.437 176.600 0.031 0.000 1.025 54 K CA 0.789 57.104 56.287 0.047 0.000 1.104 54 K CB 0.160 32.681 32.500 0.037 0.000 0.855 54 K HN 0.698 nan 8.250 nan 0.000 0.531 55 S N -0.335 115.380 115.700 0.026 0.000 2.607 55 S HA 0.029 4.499 4.470 0.000 0.000 0.224 55 S C 1.188 175.793 174.600 0.008 0.000 0.969 55 S CA 0.173 58.382 58.200 0.014 0.000 0.927 55 S CB 0.135 63.342 63.200 0.010 0.000 0.772 55 S HN -0.048 nan 8.310 nan 0.000 0.533 56 S N 1.144 116.850 115.700 0.010 0.000 2.651 56 S HA 0.638 5.108 4.470 0.000 0.000 0.246 56 S C 0.467 175.071 174.600 0.008 0.000 1.039 56 S CA -0.093 58.107 58.200 -0.000 0.000 1.013 56 S CB 0.299 63.490 63.200 -0.016 0.000 0.861 56 S HN 1.095 nan 8.310 nan 0.000 0.485 57 G N 1.601 110.413 108.800 0.020 0.000 2.697 57 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 57 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 57 G C -0.484 174.446 174.900 0.050 0.000 1.179 57 G CA -0.571 44.548 45.100 0.032 0.000 0.765 57 G HN 0.543 nan 8.290 nan 0.000 0.649 58 T N -1.341 113.251 114.554 0.063 0.000 2.901 58 T HA 0.765 5.115 4.350 0.000 0.000 0.293 58 T C -0.919 173.864 174.700 0.138 0.000 1.084 58 T CA -0.787 61.364 62.100 0.086 0.000 1.008 58 T CB 2.398 71.294 68.868 0.048 0.000 1.170 58 T HN 1.715 nan 8.240 nan 0.000 0.509 59 F N 1.422 121.347 119.950 -0.041 0.000 2.458 59 F HA 0.614 5.141 4.527 0.000 0.000 0.336 59 F C -0.358 175.382 175.800 -0.099 0.000 1.114 59 F CA -0.747 57.212 58.000 -0.070 0.000 0.987 59 F CB 1.846 40.791 39.000 -0.090 0.000 1.130 59 F HN 0.690 nan 8.300 nan 0.000 0.458 60 T N 8.756 122.832 114.554 -0.796 0.000 2.947 60 T HA 0.238 4.588 4.350 0.000 0.000 0.337 60 T C -2.064 171.957 174.700 -1.132 0.000 1.139 60 T CA -1.109 60.556 62.100 -0.724 0.000 0.992 60 T CB 1.168 69.810 68.868 -0.376 0.000 1.043 60 T HN 0.374 nan 8.240 nan 0.000 0.498 61 P HA -0.137 nan 4.420 nan 0.000 0.218 61 P C 1.771 178.734 177.300 -0.562 0.000 1.148 61 P CA 0.812 63.217 63.100 -1.158 0.000 0.822 61 P CB 0.094 31.051 31.700 -1.239 0.000 0.784 62 S N -0.981 114.479 115.700 -0.401 0.000 2.507 62 S HA -0.076 4.394 4.470 0.000 0.000 0.235 62 S C 1.764 176.268 174.600 -0.159 0.000 0.988 62 S CA 1.179 59.255 58.200 -0.207 0.000 0.944 62 S CB -1.318 61.786 63.200 -0.160 0.000 0.762 62 S HN 0.241 nan 8.310 nan 0.000 0.526 63 S N 0.176 115.748 115.700 -0.214 0.000 2.556 63 S HA 0.292 4.762 4.470 0.000 0.000 0.216 63 S C 0.507 175.059 174.600 -0.080 0.000 0.970 63 S CA -0.148 57.973 58.200 -0.132 0.000 0.912 63 S CB -0.080 63.040 63.200 -0.134 0.000 0.790 63 S HN 0.372 nan 8.310 nan 0.000 0.504 64 S N 1.900 117.555 115.700 -0.074 0.000 2.438 64 S HA 0.419 4.889 4.470 0.000 0.000 0.316 64 S C 1.116 175.772 174.600 0.092 0.000 1.084 64 S CA -0.159 58.073 58.200 0.054 0.000 1.107 64 S CB 1.131 64.441 63.200 0.182 0.000 0.981 64 S HN 0.475 nan 8.310 nan 0.000 0.466 65 S N 3.515 119.260 115.700 0.075 0.000 2.447 65 S HA -0.090 4.380 4.470 0.000 0.000 0.233 65 S C 1.453 176.104 174.600 0.085 0.000 1.006 65 S CA 1.103 59.343 58.200 0.066 0.000 0.957 65 S CB -0.458 62.768 63.200 0.043 0.000 0.773 65 S HN 0.845 nan 8.310 nan 0.000 0.507 66 S N -1.014 114.753 115.700 0.112 0.000 2.540 66 S HA 0.258 4.728 4.470 0.000 0.000 0.218 66 S C 0.132 174.803 174.600 0.119 0.000 0.977 66 S CA -0.754 57.503 58.200 0.095 0.000 0.918 66 S CB -0.725 62.522 63.200 0.079 0.000 0.806 66 S HN 0.528 nan 8.310 nan 0.000 0.496 67 Y N 3.678 124.024 120.300 0.076 0.000 2.526 67 Y HA 0.324 4.874 4.550 0.000 0.000 0.330 67 Y C 0.025 175.959 175.900 0.057 0.000 1.156 67 Y CA 0.050 58.208 58.100 0.097 0.000 1.419 67 Y CB 0.454 38.994 38.460 0.134 0.000 1.250 67 Y HN -0.031 nan 8.280 nan 0.000 0.540 68 K N 5.447 125.481 120.400 -0.610 0.000 2.413 68 K HA 0.152 4.472 4.320 0.000 0.000 0.257 68 K C -1.186 175.090 176.600 -0.540 0.000 0.946 68 K CA -0.974 55.086 56.287 -0.379 0.000 0.823 68 K CB 1.423 33.784 32.500 -0.232 0.000 1.109 68 K HN 0.638 nan 8.250 nan 0.000 0.427 69 N N 3.751 122.364 118.700 -0.145 0.000 2.411 69 N HA 0.100 4.840 4.740 0.000 0.000 0.259 69 N C 0.510 176.017 175.510 -0.006 0.000 1.103 69 N CA -0.129 52.938 53.050 0.028 0.000 0.954 69 N CB 0.524 39.121 38.487 0.183 0.000 1.085 69 N HN 0.534 nan 8.380 nan 0.000 0.485 70 L N 2.680 123.904 121.223 0.002 0.000 2.558 70 L HA 0.212 4.552 4.340 0.000 0.000 0.225 70 L C 1.723 178.625 176.870 0.054 0.000 1.128 70 L CA 0.425 55.271 54.840 0.009 0.000 0.868 70 L CB -0.401 41.652 42.059 -0.010 0.000 1.006 70 L HN 0.835 nan 8.230 nan 0.000 0.454 71 G N 0.311 109.164 108.800 0.089 0.000 2.284 71 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 71 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 71 G C 0.542 175.507 174.900 0.109 0.000 0.997 71 G CA 0.235 45.386 45.100 0.085 0.000 0.621 71 G HN 0.542 nan 8.290 nan 0.000 0.534 72 A N 0.470 123.385 122.820 0.158 0.000 2.425 72 A HA 0.800 5.120 4.320 0.000 0.000 0.249 72 A C 0.871 178.636 177.584 0.303 0.000 1.084 72 A CA 1.005 53.174 52.037 0.220 0.000 0.781 72 A CB 0.546 19.680 19.000 0.224 0.000 1.019 72 A HN 2.078 nan 8.150 nan 0.000 0.490 73 A N 1.493 124.443 122.820 0.217 0.000 2.425 73 A HA 0.530 4.851 4.320 0.000 0.000 0.249 73 A C -0.427 177.267 177.584 0.184 0.000 1.084 73 A CA -0.107 52.014 52.037 0.140 0.000 0.781 73 A CB -0.097 18.942 19.000 0.065 0.000 1.019 73 A HN 1.278 nan 8.150 nan 0.000 0.490 74 F N 1.952 121.768 119.950 -0.224 0.000 2.458 74 F HA 0.663 5.190 4.527 0.000 0.000 0.336 74 F C 0.039 175.671 175.800 -0.280 0.000 1.114 74 F CA -0.040 57.694 58.000 -0.443 0.000 0.987 74 F CB 2.079 40.444 39.000 -1.060 0.000 1.130 74 F HN 0.556 nan 8.300 nan 0.000 0.458 75 T N 7.727 121.677 114.554 -1.006 0.000 2.993 75 T HA 0.646 4.996 4.350 0.000 0.000 0.312 75 T C -1.820 172.303 174.700 -0.962 0.000 1.115 75 T CA -0.491 61.074 62.100 -0.891 0.000 1.027 75 T CB 0.915 69.554 68.868 -0.381 0.000 1.116 75 T HN 0.763 nan 8.240 nan 0.000 0.464 76 I N 3.213 123.261 120.570 -0.870 0.000 2.827 76 I HA 0.677 4.847 4.170 0.000 0.000 0.298 76 I C -1.316 174.480 176.117 -0.535 0.000 1.235 76 I CA -0.925 59.990 61.300 -0.641 0.000 1.021 76 I CB 1.936 39.546 38.000 -0.651 0.000 1.259 76 I HN 0.677 nan 8.210 nan 0.000 0.427 77 R N 5.360 125.586 120.500 -0.457 0.000 2.513 77 R HA 0.492 4.832 4.340 0.000 0.000 0.301 77 R C -1.929 174.166 176.300 -0.342 0.000 0.968 77 R CA -0.393 55.513 56.100 -0.323 0.000 0.872 77 R CB 1.344 31.544 30.300 -0.167 0.000 1.177 77 R HN 0.554 nan 8.270 nan 0.000 0.444 78 Y N 0.872 121.177 120.300 0.009 0.000 2.408 78 Y HA 0.316 4.866 4.550 0.000 0.000 0.324 78 Y C 1.679 177.576 175.900 -0.005 0.000 1.302 78 Y CA 0.306 58.422 58.100 0.027 0.000 1.384 78 Y CB 1.153 39.650 38.460 0.060 0.000 1.367 78 Y HN 0.827 nan 8.280 nan 0.000 0.525 79 G N -0.154 108.746 108.800 0.167 0.000 2.432 79 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 79 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 79 G C 0.812 175.709 174.900 -0.005 0.000 1.135 79 G CA 1.084 46.199 45.100 0.025 0.000 0.767 79 G HN 0.760 nan 8.290 nan 0.000 0.550 80 D N -1.026 119.393 120.400 0.032 0.000 2.349 80 D HA 0.247 4.887 4.640 0.000 0.000 0.224 80 D C 1.725 178.051 176.300 0.043 0.000 1.029 80 D CA 0.783 54.792 54.000 0.015 0.000 0.879 80 D CB -0.356 40.453 40.800 0.014 0.000 0.906 80 D HN 0.471 nan 8.370 nan 0.000 0.528 81 G N -0.010 108.827 108.800 0.062 0.000 2.213 81 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 81 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 81 G C 0.478 175.416 174.900 0.064 0.000 0.991 81 G CA 0.262 45.390 45.100 0.046 0.000 0.629 81 G HN 0.820 nan 8.290 nan 0.000 0.517 82 S N 0.335 116.105 115.700 0.118 0.000 2.584 82 S HA 0.654 5.124 4.470 0.000 0.000 0.270 82 S C 0.255 174.957 174.600 0.170 0.000 1.346 82 S CA 1.031 59.317 58.200 0.144 0.000 1.018 82 S CB 1.719 65.024 63.200 0.175 0.000 0.899 82 S HN 1.851 nan 8.310 nan 0.000 0.542 83 T N -1.642 112.967 114.554 0.093 0.000 2.864 83 T HA 0.742 5.092 4.350 0.000 0.000 0.299 83 T C -0.825 173.811 174.700 -0.106 0.000 1.166 83 T CA -0.837 61.238 62.100 -0.041 0.000 1.007 83 T CB 1.500 70.302 68.868 -0.110 0.000 1.219 83 T HN 0.644 nan 8.240 nan 0.000 0.506 84 S N 0.715 116.237 115.700 -0.295 0.000 2.540 84 S HA 0.720 5.190 4.470 0.000 0.000 0.275 84 S C -1.375 172.943 174.600 -0.470 0.000 1.123 84 S CA -0.819 57.107 58.200 -0.457 0.000 0.907 84 S CB 1.923 64.572 63.200 -0.920 0.000 1.081 84 S HN 0.790 nan 8.310 nan 0.000 0.476 85 Q N 0.135 119.741 119.800 -0.324 0.000 2.421 85 Q HA 0.877 5.217 4.340 0.000 0.000 0.280 85 Q C 0.207 176.145 176.000 -0.104 0.000 1.085 85 Q CA -0.578 55.069 55.803 -0.259 0.000 0.807 85 Q CB 2.301 30.916 28.738 -0.205 0.000 1.405 85 Q HN 0.884 nan 8.270 nan 0.000 0.419 86 G N -0.378 108.409 108.800 -0.021 0.000 2.562 86 G HA2 0.543 4.503 3.960 0.000 0.000 0.190 86 G HA3 0.543 4.503 3.960 0.000 0.000 0.190 86 G C -1.361 173.528 174.900 -0.017 0.000 1.196 86 G CA -0.502 44.589 45.100 -0.015 0.000 0.986 86 G HN 0.458 nan 8.290 nan 0.000 0.512 87 T N 0.480 115.011 114.554 -0.038 0.000 2.886 87 T HA 0.464 4.814 4.350 0.000 0.000 0.292 87 T C -1.060 173.616 174.700 -0.039 0.000 1.012 87 T CA -0.223 61.880 62.100 0.004 0.000 0.982 87 T CB 1.511 70.422 68.868 0.072 0.000 1.018 87 T HN 0.415 nan 8.240 nan 0.000 0.451 88 W N 1.697 123.009 121.300 0.020 0.000 2.193 88 W HA 0.484 5.144 4.660 0.000 0.000 0.338 88 W C 1.019 177.491 176.519 -0.078 0.000 1.310 88 W CA 0.343 57.639 57.345 -0.082 0.000 1.243 88 W CB 0.470 29.859 29.460 -0.118 0.000 1.165 88 W HN 0.910 nan 8.180 nan 0.000 0.566 89 G N 1.456 110.348 108.800 0.154 0.000 2.766 89 G HA2 0.731 4.691 3.960 0.000 0.000 0.288 89 G HA3 0.731 4.691 3.960 0.000 0.000 0.288 89 G C -1.788 172.987 174.900 -0.208 0.000 1.408 89 G CA -1.124 43.912 45.100 -0.106 0.000 0.852 89 G HN 0.296 nan 8.290 nan 0.000 0.487 90 K N 0.038 120.176 120.400 -0.437 0.000 2.468 90 K HA 0.569 4.890 4.320 0.000 0.000 0.252 90 K C -1.822 174.613 176.600 -0.275 0.000 0.932 90 K CA -0.726 55.398 56.287 -0.271 0.000 0.794 90 K CB 2.705 35.082 32.500 -0.204 0.000 1.241 90 K HN 0.499 nan 8.250 nan 0.000 0.428 91 D N -0.076 120.263 120.400 -0.102 0.000 2.713 91 D HA 0.204 4.844 4.640 0.000 0.000 0.306 91 D C -1.167 175.138 176.300 0.009 0.000 1.299 91 D CA -0.309 53.693 54.000 0.004 0.000 0.823 91 D CB 2.091 42.989 40.800 0.163 0.000 1.353 91 D HN 0.336 nan 8.370 nan 0.000 0.447 92 T N 0.498 115.076 114.554 0.040 0.000 2.870 92 T HA 0.437 4.787 4.350 0.000 0.000 0.300 92 T C -0.035 174.682 174.700 0.028 0.000 0.989 92 T CA -0.218 61.901 62.100 0.032 0.000 1.139 92 T CB 0.693 69.585 68.868 0.041 0.000 0.920 92 T HN 0.104 nan 8.240 nan 0.000 0.537 93 V N 3.877 123.808 119.914 0.027 0.000 2.487 93 V HA 0.470 4.590 4.120 0.000 0.000 0.298 93 V C 0.105 176.199 176.094 0.000 0.000 1.028 93 V CA -0.736 61.588 62.300 0.041 0.000 0.860 93 V CB 2.150 34.028 31.823 0.091 0.000 0.991 93 V HN 0.986 nan 8.190 nan 0.000 0.427 94 T N 6.379 120.932 114.554 -0.001 0.000 2.809 94 T HA 0.661 5.011 4.350 0.000 0.000 0.284 94 T C -0.445 174.230 174.700 -0.041 0.000 0.992 94 T CA -0.140 61.949 62.100 -0.019 0.000 0.957 94 T CB 0.935 69.805 68.868 0.003 0.000 0.942 94 T HN 0.386 nan 8.240 nan 0.000 0.439 95 I N 3.494 124.025 120.570 -0.067 0.000 2.410 95 I HA 0.318 4.489 4.170 0.000 0.000 0.286 95 I C 0.390 176.489 176.117 -0.029 0.000 1.009 95 I CA -0.811 60.443 61.300 -0.076 0.000 1.111 95 I CB 1.345 39.248 38.000 -0.163 0.000 1.262 95 I HN 0.575 nan 8.210 nan 0.000 0.443 96 N N 5.317 124.013 118.700 -0.006 0.000 2.699 96 N HA -0.224 4.516 4.740 0.000 0.000 0.256 96 N C 0.931 176.445 175.510 0.007 0.000 0.993 96 N CA 1.346 54.402 53.050 0.010 0.000 0.759 96 N CB -0.622 37.883 38.487 0.028 0.000 0.906 96 N HN 1.114 nan 8.380 nan 0.000 0.541 97 G N -2.416 106.385 108.800 0.002 0.000 2.184 97 G HA2 -0.294 3.667 3.960 0.000 0.000 0.264 97 G HA3 -0.294 3.667 3.960 0.000 0.000 0.264 97 G C 0.042 174.941 174.900 -0.002 0.000 0.975 97 G CA 0.448 45.550 45.100 0.003 0.000 0.642 97 G HN 0.753 nan 8.290 nan 0.000 0.536 98 V N 1.521 121.428 119.914 -0.011 0.000 2.370 98 V HA 0.638 4.758 4.120 0.000 0.000 0.279 98 V C 0.408 176.484 176.094 -0.030 0.000 1.029 98 V CA -0.207 62.082 62.300 -0.018 0.000 0.870 98 V CB 1.656 33.466 31.823 -0.021 0.000 0.984 98 V HN 0.297 nan 8.190 nan 0.000 0.451 99 S N 6.017 121.705 115.700 -0.019 0.000 2.489 99 S HA 0.715 5.185 4.470 0.000 0.000 0.291 99 S C -0.232 174.356 174.600 -0.020 0.000 1.151 99 S CA -0.480 57.711 58.200 -0.016 0.000 1.082 99 S CB 1.095 64.294 63.200 -0.001 0.000 1.019 99 S HN 0.671 nan 8.310 nan 0.000 0.492 100 I N 0.545 121.102 120.570 -0.023 0.000 2.530 100 I HA 0.673 4.844 4.170 0.000 0.000 0.297 100 I C 0.077 176.192 176.117 -0.003 0.000 1.011 100 I CA -0.779 60.511 61.300 -0.017 0.000 1.107 100 I CB 1.916 39.897 38.000 -0.030 0.000 1.285 100 I HN 0.538 nan 8.210 nan 0.000 0.436 101 T N 0.501 115.054 114.554 -0.000 0.000 2.928 101 T HA 0.569 4.919 4.350 0.000 0.000 0.284 101 T C 0.959 175.658 174.700 -0.001 0.000 1.008 101 T CA 0.040 62.142 62.100 0.003 0.000 1.057 101 T CB 1.319 70.189 68.868 0.002 0.000 1.018 101 T HN 1.582 nan 8.240 nan 0.000 0.493 102 G N 1.074 109.870 108.800 -0.008 0.000 2.283 102 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 102 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 102 G C -0.054 174.836 174.900 -0.018 0.000 1.029 102 G CA 0.414 45.500 45.100 -0.024 0.000 0.840 102 G HN 1.069 nan 8.290 nan 0.000 0.505 103 Q N 0.111 119.910 119.800 -0.001 0.000 2.293 103 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 103 Q C 0.558 176.562 176.000 0.007 0.000 1.002 103 Q CA -0.111 55.711 55.803 0.032 0.000 0.910 103 Q CB 0.587 29.364 28.738 0.066 0.000 1.185 103 Q HN 0.579 nan 8.270 nan 0.000 0.401 104 Q N 4.614 124.418 119.800 0.006 0.000 2.286 104 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 104 Q C -0.624 175.377 176.000 0.002 0.000 1.028 104 Q CA -0.122 55.614 55.803 -0.113 0.000 0.901 104 Q CB 0.242 28.717 28.738 -0.439 0.000 1.183 104 Q HN 0.754 nan 8.270 nan 0.000 0.392 105 I N -0.301 120.264 120.570 -0.008 0.000 3.239 105 I HA 0.895 5.065 4.170 0.000 0.000 0.314 105 I C -1.229 174.812 176.117 -0.127 0.000 1.126 105 I CA -1.512 59.742 61.300 -0.076 0.000 0.973 105 I CB 2.128 39.925 38.000 -0.339 0.000 1.252 105 I HN 0.537 nan 8.210 nan 0.000 0.463 106 A N 1.557 124.096 122.820 -0.468 0.000 2.304 106 A HA 0.504 4.824 4.320 0.000 0.000 0.323 106 A C -1.131 176.252 177.584 -0.336 0.000 1.195 106 A CA -0.336 51.261 52.037 -0.734 0.000 0.826 106 A CB 0.881 18.716 19.000 -1.941 0.000 1.184 106 A HN 0.771 nan 8.150 nan 0.000 0.496 107 D N 2.465 122.784 120.400 -0.134 0.000 2.393 107 D HA 0.360 5.000 4.640 0.000 0.000 0.232 107 D C -0.667 175.620 176.300 -0.022 0.000 1.192 107 D CA 0.236 54.246 54.000 0.016 0.000 0.882 107 D CB 0.731 41.605 40.800 0.123 0.000 1.038 107 D HN 0.143 nan 8.370 nan 0.000 0.499 108 V N 4.104 124.032 119.914 0.024 0.000 2.406 108 V HA 0.209 4.329 4.120 0.000 0.000 0.272 108 V C 1.435 177.534 176.094 0.009 0.000 1.043 108 V CA 0.064 62.354 62.300 -0.017 0.000 0.915 108 V CB 1.287 33.047 31.823 -0.104 0.000 0.988 108 V HN 0.810 nan 8.190 nan 0.000 0.466 109 T N 1.111 115.650 114.554 -0.024 0.000 3.054 109 T HA 0.232 4.582 4.350 0.000 0.000 0.255 109 T C 0.219 174.904 174.700 -0.025 0.000 1.035 109 T CA -0.210 61.882 62.100 -0.014 0.000 0.941 109 T CB -0.020 68.838 68.868 -0.018 0.000 1.026 109 T HN 0.739 nan 8.240 nan 0.000 0.533 110 Q N -0.139 119.629 119.800 -0.054 0.000 2.327 110 Q HA 0.632 4.972 4.340 0.000 0.000 0.265 110 Q C -1.681 174.260 176.000 -0.099 0.000 0.993 110 Q CA -0.864 54.906 55.803 -0.056 0.000 0.885 110 Q CB 2.041 30.746 28.738 -0.056 0.000 1.379 110 Q HN 0.047 nan 8.270 nan 0.000 0.408 111 T N -0.051 114.470 114.554 -0.054 0.000 2.942 111 T HA 0.388 4.738 4.350 0.000 0.000 0.327 111 T C -0.323 174.390 174.700 0.021 0.000 1.360 111 T CA 0.179 62.243 62.100 -0.059 0.000 1.055 111 T CB 1.698 70.519 68.868 -0.079 0.000 1.261 111 T HN 0.740 nan 8.240 nan 0.000 0.485 112 S N 1.749 117.472 115.700 0.039 0.000 2.554 112 S HA 0.346 4.816 4.470 0.000 0.000 0.226 112 S C 0.430 175.094 174.600 0.108 0.000 0.980 112 S CA -0.308 57.930 58.200 0.063 0.000 0.939 112 S CB -0.043 63.183 63.200 0.043 0.000 0.832 112 S HN 0.537 nan 8.310 nan 0.000 0.486 113 V N 2.813 122.831 119.914 0.174 0.000 2.732 113 V HA 0.223 4.343 4.120 0.000 0.000 0.297 113 V C 0.886 177.099 176.094 0.198 0.000 1.060 113 V CA -0.377 62.058 62.300 0.225 0.000 1.038 113 V CB 0.935 33.012 31.823 0.423 0.000 1.003 113 V HN 0.232 nan 8.190 nan 0.000 0.481 114 D N 1.593 122.065 120.400 0.121 0.000 2.264 114 D HA -0.013 4.628 4.640 0.000 0.000 0.208 114 D C 0.836 177.182 176.300 0.077 0.000 0.966 114 D CA 0.936 54.984 54.000 0.079 0.000 0.864 114 D CB 0.283 41.105 40.800 0.037 0.000 0.933 114 D HN 0.847 nan 8.370 nan 0.000 0.499 115 Q N -1.865 117.982 119.800 0.079 0.000 2.804 115 Q HA 0.477 4.817 4.340 0.000 0.000 0.302 115 Q C -0.126 175.745 176.000 -0.215 0.000 0.885 115 Q CA -1.067 54.732 55.803 -0.006 0.000 0.759 115 Q CB 0.559 29.263 28.738 -0.056 0.000 1.465 115 Q HN -0.063 nan 8.270 nan 0.000 0.432 116 G N 0.432 108.968 108.800 -0.440 0.000 2.636 116 G HA2 0.483 4.443 3.960 0.000 0.000 0.246 116 G HA3 0.483 4.443 3.960 0.000 0.000 0.246 116 G C -0.511 173.857 174.900 -0.888 0.000 1.216 116 G CA -0.534 43.884 45.100 -1.137 0.000 0.854 116 G HN 0.458 nan 8.290 nan 0.000 0.572 117 I N 0.292 120.171 120.570 -1.152 0.000 2.499 117 I HA 0.170 4.340 4.170 0.000 0.000 0.288 117 I C -0.953 175.043 176.117 -0.201 0.000 1.048 117 I CA -0.816 60.167 61.300 -0.528 0.000 1.062 117 I CB 2.240 40.041 38.000 -0.333 0.000 1.238 117 I HN 0.252 nan 8.210 nan 0.000 0.426 118 L N 6.702 127.833 121.223 -0.154 0.000 2.288 118 L HA 0.563 4.903 4.340 0.000 0.000 0.283 118 L C 0.374 177.176 176.870 -0.113 0.000 1.072 118 L CA -0.029 54.680 54.840 -0.217 0.000 0.862 118 L CB 0.315 42.045 42.059 -0.548 0.000 1.245 118 L HN 0.621 nan 8.230 nan 0.000 0.432 119 G N 5.535 114.361 108.800 0.044 0.000 2.355 119 G HA2 0.461 4.421 3.960 0.000 0.000 0.276 119 G HA3 0.461 4.421 3.960 0.000 0.000 0.276 119 G C 0.434 175.351 174.900 0.027 0.000 1.198 119 G CA -0.362 44.786 45.100 0.080 0.000 0.876 119 G HN 0.872 nan 8.290 nan 0.000 0.478 120 I N 1.252 121.793 120.570 -0.048 0.000 3.833 120 I HA 0.400 4.570 4.170 0.000 0.000 0.328 120 I C 0.890 177.020 176.117 0.022 0.000 1.554 120 I CA -0.742 60.515 61.300 -0.072 0.000 1.116 120 I CB 0.477 38.298 38.000 -0.297 0.000 1.182 120 I HN 0.404 nan 8.210 nan 0.000 0.459 121 G N 0.807 109.626 108.800 0.032 0.000 2.489 121 G HA2 0.264 4.224 3.960 0.000 0.000 0.271 121 G HA3 0.264 4.224 3.960 0.000 0.000 0.271 121 G C -0.863 174.046 174.900 0.015 0.000 1.427 121 G CA -0.359 44.746 45.100 0.009 0.000 1.057 121 G HN 0.177 nan 8.290 nan 0.000 0.532 122 Y N -0.212 120.142 120.300 0.090 0.000 2.480 122 Y HA 0.137 4.687 4.550 0.000 0.000 0.338 122 Y C 2.407 178.321 175.900 0.023 0.000 1.220 122 Y CA 0.577 58.710 58.100 0.055 0.000 1.430 122 Y CB 0.903 39.394 38.460 0.051 0.000 1.311 122 Y HN 0.575 nan 8.280 nan 0.000 0.575 123 T N -3.009 111.645 114.554 0.167 0.000 2.803 123 T HA -0.226 4.124 4.350 0.000 0.000 0.269 123 T C 1.915 176.630 174.700 0.026 0.000 1.052 123 T CA 1.343 63.441 62.100 -0.003 0.000 1.136 123 T CB -0.659 68.163 68.868 -0.076 0.000 0.864 123 T HN 0.664 nan 8.240 nan 0.000 0.467 124 S N 1.682 117.430 115.700 0.080 0.000 2.465 124 S HA -0.090 4.380 4.470 0.000 0.000 0.241 124 S C 1.712 176.390 174.600 0.129 0.000 1.000 124 S CA 1.174 59.416 58.200 0.071 0.000 0.964 124 S CB -0.732 62.473 63.200 0.008 0.000 0.763 124 S HN 0.543 nan 8.310 nan 0.000 0.512 125 N N 1.422 120.220 118.700 0.164 0.000 2.235 125 N HA 0.193 4.933 4.740 0.000 0.000 0.209 125 N C -0.605 175.040 175.510 0.224 0.000 1.122 125 N CA -0.211 52.954 53.050 0.191 0.000 0.845 125 N CB 0.071 38.677 38.487 0.198 0.000 1.004 125 N HN 0.538 nan 8.380 nan 0.000 0.499 126 E N 0.089 120.411 120.200 0.203 0.000 2.413 126 E HA 0.171 4.521 4.350 0.000 0.000 0.263 126 E C -0.225 176.598 176.600 0.371 0.000 1.015 126 E CA -0.093 56.472 56.400 0.275 0.000 0.916 126 E CB 0.668 30.453 29.700 0.142 0.000 0.947 126 E HN 0.235 nan 8.360 nan 0.000 0.440 127 A N 3.007 126.109 122.820 0.470 0.000 2.915 127 A HA 0.191 4.511 4.320 0.000 0.000 0.292 127 A C 0.529 178.372 177.584 0.432 0.000 1.632 127 A CA -0.487 51.791 52.037 0.402 0.000 1.337 127 A CB -0.635 18.499 19.000 0.223 0.000 1.111 127 A HN 0.452 nan 8.150 nan 0.000 0.569 128 V N -1.269 118.730 119.914 0.142 0.000 3.085 128 V HA 0.436 4.556 4.120 0.000 0.000 0.345 128 V C -0.476 175.367 176.094 -0.420 0.000 1.397 128 V CA -0.431 61.815 62.300 -0.091 0.000 1.165 128 V CB -1.818 29.862 31.823 -0.238 0.000 1.153 128 V HN 0.500 nan 8.190 nan 0.000 0.495 129 Y N 0.921 121.289 120.300 0.113 0.000 2.562 129 Y HA 0.737 5.288 4.550 0.000 0.000 0.343 129 Y C 0.301 176.211 175.900 0.016 0.000 1.025 129 Y CA -1.273 56.858 58.100 0.052 0.000 1.082 129 Y CB 1.200 39.676 38.460 0.027 0.000 1.264 129 Y HN 0.303 nan 8.280 nan 0.000 0.478 130 D N -1.572 118.921 120.400 0.156 0.000 2.506 130 D HA 0.100 4.740 4.640 0.000 0.000 0.272 130 D C 0.834 177.163 176.300 0.049 0.000 1.214 130 D CA -0.628 53.411 54.000 0.066 0.000 1.067 130 D CB 0.547 41.373 40.800 0.043 0.000 1.117 130 D HN 0.503 nan 8.370 nan 0.000 0.578 131 T N -1.388 113.169 114.554 0.004 0.000 3.160 131 T HA 0.017 4.367 4.350 0.000 0.000 0.257 131 T C 1.194 175.892 174.700 -0.002 0.000 1.147 131 T CA 0.603 62.696 62.100 -0.012 0.000 1.064 131 T CB -0.536 68.312 68.868 -0.033 0.000 0.949 131 T HN 0.333 nan 8.240 nan 0.000 0.526 132 S N -0.062 115.646 115.700 0.014 0.000 2.446 132 S HA 0.291 4.761 4.470 0.000 0.000 0.225 132 S C 1.827 176.439 174.600 0.020 0.000 1.016 132 S CA 0.713 58.923 58.200 0.015 0.000 0.943 132 S CB -0.063 63.151 63.200 0.022 0.000 0.786 132 S HN 0.795 nan 8.310 nan 0.000 0.508 133 G N 1.589 110.413 108.800 0.041 0.000 2.176 133 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 133 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 133 G C 0.165 175.140 174.900 0.124 0.000 0.986 133 G CA -0.060 45.064 45.100 0.040 0.000 0.643 133 G HN 0.504 nan 8.290 nan 0.000 0.522 134 R N 0.958 121.535 120.500 0.128 0.000 2.491 134 R HA 0.408 4.748 4.340 0.000 0.000 0.283 134 R C 0.508 176.935 176.300 0.212 0.000 1.072 134 R CA -0.164 56.022 56.100 0.143 0.000 1.048 134 R CB 0.304 30.651 30.300 0.079 0.000 0.983 134 R HN 0.391 nan 8.270 nan 0.000 0.450 135 Q N 2.151 122.067 119.800 0.193 0.000 2.293 135 Q HA 0.028 4.368 4.340 0.000 0.000 0.263 135 Q C 0.307 176.285 176.000 -0.038 0.000 1.002 135 Q CA 0.105 55.901 55.803 -0.012 0.000 0.910 135 Q CB 1.089 29.784 28.738 -0.072 0.000 1.185 135 Q HN 0.823 nan 8.270 nan 0.000 0.401 136 T N -0.271 114.246 114.554 -0.062 0.000 3.022 136 T HA 0.165 4.516 4.350 0.000 0.000 0.250 136 T C 0.540 175.221 174.700 -0.031 0.000 1.060 136 T CA 0.206 62.302 62.100 -0.007 0.000 1.013 136 T CB 0.588 69.485 68.868 0.048 0.000 0.982 136 T HN 0.453 nan 8.240 nan 0.000 0.508 137 T N 2.046 116.542 114.554 -0.098 0.000 2.932 137 T HA 0.532 4.882 4.350 0.000 0.000 0.318 137 T C -3.165 171.421 174.700 -0.190 0.000 1.265 137 T CA -1.448 60.559 62.100 -0.155 0.000 1.036 137 T CB 1.811 70.533 68.868 -0.244 0.000 1.209 137 T HN -0.167 nan 8.240 nan 0.000 0.484 138 P HA 0.280 nan 4.420 nan 0.000 0.272 138 P C -0.503 176.741 177.300 -0.094 0.000 1.223 138 P CA -0.326 62.703 63.100 -0.118 0.000 0.784 138 P CB 0.269 31.916 31.700 -0.088 0.000 0.923 139 N N 1.017 119.679 118.700 -0.064 0.000 2.374 139 N HA 0.218 4.958 4.740 0.000 0.000 0.241 139 N C -0.409 175.103 175.510 0.003 0.000 1.262 139 N CA 0.682 53.705 53.050 -0.046 0.000 0.880 139 N CB -0.088 38.360 38.487 -0.064 0.000 1.105 139 N HN 0.482 nan 8.380 nan 0.000 0.438 140 Y N -2.723 117.506 120.300 -0.118 0.000 2.689 140 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 140 Y C -1.457 174.416 175.900 -0.045 0.000 1.190 140 Y CA -1.575 56.457 58.100 -0.113 0.000 1.063 140 Y CB 0.747 39.085 38.460 -0.204 0.000 1.294 140 Y HN 0.219 nan 8.280 nan 0.000 0.466 141 D N 2.882 123.328 120.400 0.076 0.000 2.338 141 D HA 0.108 4.749 4.640 0.000 0.000 0.255 141 D C -0.108 176.244 176.300 0.087 0.000 1.237 141 D CA 0.204 54.218 54.000 0.023 0.000 0.883 141 D CB 0.302 41.139 40.800 0.061 0.000 1.087 141 D HN 0.653 nan 8.370 nan 0.000 0.485 142 N N 0.861 119.509 118.700 -0.085 0.000 2.374 142 N HA 0.014 4.754 4.740 0.000 0.000 0.284 142 N C 1.146 176.704 175.510 0.079 0.000 1.280 142 N CA -0.644 52.445 53.050 0.066 0.000 0.963 142 N CB -0.047 38.435 38.487 -0.009 0.000 1.141 142 N HN 0.047 nan 8.380 nan 0.000 0.565 143 V N 0.250 120.207 119.914 0.071 0.000 2.231 143 V HA -0.152 3.968 4.120 0.000 0.000 0.248 143 V C -0.769 175.275 176.094 -0.084 0.000 1.054 143 V CA 2.326 64.605 62.300 -0.036 0.000 1.015 143 V CB -1.629 30.100 31.823 -0.156 0.000 0.638 143 V HN 0.650 nan 8.190 nan 0.000 0.444 144 P HA -0.082 nan 4.420 nan 0.000 0.218 144 P C 1.844 179.160 177.300 0.027 0.000 1.149 144 P CA 1.110 64.217 63.100 0.012 0.000 0.817 144 P CB -0.066 31.740 31.700 0.176 0.000 0.785 145 V N -0.489 119.441 119.914 0.028 0.000 2.307 145 V HA -0.224 3.896 4.120 0.000 0.000 0.245 145 V C 2.262 178.365 176.094 0.015 0.000 1.045 145 V CA 2.510 64.826 62.300 0.026 0.000 1.024 145 V CB -1.833 30.002 31.823 0.020 0.000 0.651 145 V HN 0.177 nan 8.190 nan 0.000 0.449 146 T N 0.423 114.982 114.554 0.009 0.000 2.833 146 T HA -0.092 4.258 4.350 0.000 0.000 0.269 146 T C 1.890 176.579 174.700 -0.018 0.000 1.054 146 T CA 1.297 63.400 62.100 0.004 0.000 1.135 146 T CB -0.273 68.605 68.868 0.016 0.000 0.869 146 T HN 0.285 nan 8.240 nan 0.000 0.466 147 L N 0.663 121.859 121.223 -0.046 0.000 2.046 147 L HA -0.108 4.232 4.340 0.000 0.000 0.208 147 L C 2.728 179.590 176.870 -0.014 0.000 1.077 147 L CA 1.407 56.213 54.840 -0.057 0.000 0.747 147 L CB -0.442 41.549 42.059 -0.113 0.000 0.896 147 L HN 0.203 nan 8.230 nan 0.000 0.432 148 K N 0.662 121.066 120.400 0.006 0.000 2.001 148 K HA -0.217 4.103 4.320 0.000 0.000 0.208 148 K C 2.208 178.816 176.600 0.013 0.000 1.048 148 K CA 1.490 57.789 56.287 0.019 0.000 0.932 148 K CB 0.033 32.551 32.500 0.031 0.000 0.715 148 K HN 0.059 nan 8.250 nan 0.000 0.437 149 K N 0.551 120.957 120.400 0.011 0.000 2.113 149 K HA -0.160 4.160 4.320 0.000 0.000 0.208 149 K C 1.857 178.461 176.600 0.006 0.000 1.047 149 K CA 1.725 58.018 56.287 0.009 0.000 0.928 149 K CB 0.076 32.582 32.500 0.010 0.000 0.716 149 K HN 0.290 nan 8.250 nan 0.000 0.446 150 Q N -0.709 119.092 119.800 0.001 0.000 2.322 150 Q HA 0.086 4.426 4.340 0.000 0.000 0.203 150 Q C 0.403 176.404 176.000 0.001 0.000 0.923 150 Q CA 0.385 56.188 55.803 -0.001 0.000 0.949 150 Q CB 0.767 29.502 28.738 -0.006 0.000 1.039 150 Q HN 0.492 nan 8.270 nan 0.000 0.496 151 G N 1.775 110.578 108.800 0.004 0.000 2.249 151 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 151 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 151 G C 0.805 175.710 174.900 0.008 0.000 1.036 151 G CA 0.418 45.523 45.100 0.008 0.000 0.824 151 G HN 0.178 nan 8.290 nan 0.000 0.504 152 K N -0.494 119.909 120.400 0.005 0.000 2.262 152 K HA 0.267 4.587 4.320 0.000 0.000 0.200 152 K C 1.586 178.200 176.600 0.023 0.000 1.049 152 K CA 1.316 57.606 56.287 0.005 0.000 0.979 152 K CB 0.236 32.727 32.500 -0.015 0.000 0.773 152 K HN 0.906 nan 8.250 nan 0.000 0.474 153 I N -3.243 117.345 120.570 0.031 0.000 2.828 153 I HA 0.397 4.567 4.170 0.000 0.000 0.302 153 I C 0.974 177.116 176.117 0.042 0.000 1.101 153 I CA -1.016 60.316 61.300 0.052 0.000 1.031 153 I CB 2.604 40.658 38.000 0.090 0.000 1.231 153 I HN -0.257 nan 8.210 nan 0.000 0.427 154 R N 1.346 121.872 120.500 0.043 0.000 2.093 154 R HA 0.167 4.507 4.340 0.000 0.000 0.224 154 R C -0.055 176.266 176.300 0.034 0.000 1.101 154 R CA 1.262 57.382 56.100 0.033 0.000 0.979 154 R CB 0.236 30.554 30.300 0.029 0.000 0.877 154 R HN 0.866 nan 8.270 nan 0.000 0.441 155 T N 0.196 114.775 114.554 0.042 0.000 2.876 155 T HA 0.118 4.468 4.350 0.000 0.000 0.289 155 T C -1.023 173.708 174.700 0.051 0.000 1.014 155 T CA -0.752 61.370 62.100 0.037 0.000 0.986 155 T CB 1.633 70.516 68.868 0.025 0.000 1.021 155 T HN 0.014 nan 8.240 nan 0.000 0.458 156 N N 2.342 121.068 118.700 0.045 0.000 2.454 156 N HA 0.390 5.130 4.740 0.000 0.000 0.285 156 N C -0.773 174.736 175.510 -0.002 0.000 1.233 156 N CA -0.077 53.007 53.050 0.056 0.000 1.036 156 N CB -0.539 37.980 38.487 0.053 0.000 1.423 156 N HN 0.857 nan 8.380 nan 0.000 0.495 157 A N 2.825 125.657 122.820 0.020 0.000 2.612 157 A HA 0.669 4.989 4.320 0.000 0.000 0.293 157 A C -1.981 175.596 177.584 -0.010 0.000 1.075 157 A CA -0.766 51.191 52.037 -0.133 0.000 0.680 157 A CB 1.080 20.038 19.000 -0.071 0.000 1.279 157 A HN 0.488 nan 8.150 nan 0.000 0.411 158 Y N -1.741 118.561 120.300 0.004 0.000 2.521 158 Y HA 0.753 5.303 4.550 0.000 0.000 0.332 158 Y C -0.431 175.423 175.900 -0.076 0.000 1.121 158 Y CA -1.092 56.930 58.100 -0.129 0.000 1.037 158 Y CB 0.843 39.062 38.460 -0.401 0.000 1.330 158 Y HN 0.476 nan 8.280 nan 0.000 0.452 159 S N 2.683 118.421 115.700 0.064 0.000 2.508 159 S HA 0.631 5.101 4.470 0.000 0.000 0.284 159 S C -1.196 173.314 174.600 -0.150 0.000 1.192 159 S CA -0.600 57.593 58.200 -0.012 0.000 1.070 159 S CB 1.334 64.583 63.200 0.082 0.000 1.004 159 S HN 0.647 nan 8.310 nan 0.000 0.493 160 L N 3.934 125.012 121.223 -0.241 0.000 2.305 160 L HA 0.506 4.846 4.340 0.000 0.000 0.284 160 L C -1.496 175.148 176.870 -0.376 0.000 1.013 160 L CA -0.464 54.235 54.840 -0.235 0.000 0.819 160 L CB 0.886 42.918 42.059 -0.046 0.000 1.227 160 L HN 0.722 nan 8.230 nan 0.000 0.417 161 Y N 5.499 125.561 120.300 -0.397 0.000 2.749 161 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 161 Y C 0.259 176.028 175.900 -0.217 0.000 1.015 161 Y CA -0.714 57.222 58.100 -0.274 0.000 1.270 161 Y CB 0.694 39.104 38.460 -0.083 0.000 1.097 161 Y HN 0.662 nan 8.280 nan 0.000 0.571 162 L N 2.690 123.633 121.223 -0.466 0.000 2.191 162 L HA -0.150 4.190 4.340 0.000 0.000 0.212 162 L C 1.035 177.563 176.870 -0.570 0.000 1.103 162 L CA 1.167 55.608 54.840 -0.664 0.000 0.769 162 L CB -0.408 41.150 42.059 -0.835 0.000 0.908 162 L HN 0.749 nan 8.230 nan 0.000 0.438 163 N N -0.483 117.745 118.700 -0.787 0.000 6.901 163 N HA -0.196 4.544 4.740 0.000 0.000 0.422 163 N C -0.046 175.152 175.510 -0.519 0.000 0.947 163 N CA 0.779 53.361 53.050 -0.780 0.000 1.386 163 N CB -0.414 37.692 38.487 -0.635 0.000 0.815 163 N HN 0.257 nan 8.380 nan 0.000 0.301 164 S N -0.228 114.976 115.700 -0.827 0.000 2.600 164 S HA 0.467 4.937 4.470 0.000 0.000 0.265 164 S C -1.612 172.771 174.600 -0.363 0.000 1.325 164 S CA -0.166 57.495 58.200 -0.898 0.000 1.002 164 S CB 1.395 63.918 63.200 -1.130 0.000 0.921 164 S HN 0.477 nan 8.310 nan 0.000 0.554 165 P HA -0.083 nan 4.420 nan 0.000 0.218 165 P C 1.219 178.463 177.300 -0.094 0.000 1.146 165 P CA 1.509 64.560 63.100 -0.082 0.000 0.813 165 P CB -0.161 31.535 31.700 -0.007 0.000 0.778 166 S N -2.568 113.054 115.700 -0.130 0.000 2.556 166 S HA 0.407 4.877 4.470 0.000 0.000 0.216 166 S C 0.945 175.478 174.600 -0.111 0.000 0.970 166 S CA -0.348 57.790 58.200 -0.104 0.000 0.912 166 S CB -0.528 62.622 63.200 -0.084 0.000 0.790 166 S HN 0.083 nan 8.310 nan 0.000 0.504 167 A N 1.768 124.502 122.820 -0.144 0.000 2.407 167 A HA 0.372 4.692 4.320 0.000 0.000 0.248 167 A C 1.095 178.634 177.584 -0.075 0.000 1.082 167 A CA -0.406 51.560 52.037 -0.118 0.000 0.785 167 A CB 0.261 19.163 19.000 -0.163 0.000 1.020 167 A HN 0.456 nan 8.150 nan 0.000 0.489 168 E N 0.176 120.344 120.200 -0.054 0.000 2.158 168 E HA -0.028 4.322 4.350 0.000 0.000 0.191 168 E C 0.439 177.022 176.600 -0.028 0.000 0.982 168 E CA 1.470 57.841 56.400 -0.048 0.000 0.823 168 E CB -0.003 29.676 29.700 -0.036 0.000 0.766 168 E HN 0.854 nan 8.360 nan 0.000 0.468 169 T N -1.964 112.590 114.554 0.000 0.000 2.900 169 T HA 0.633 4.983 4.350 0.000 0.000 0.303 169 T C 0.003 174.734 174.700 0.052 0.000 1.142 169 T CA -0.636 61.487 62.100 0.039 0.000 1.007 169 T CB 2.328 71.219 68.868 0.037 0.000 1.156 169 T HN 0.040 nan 8.240 nan 0.000 0.490 170 G N 0.191 109.037 108.800 0.076 0.000 3.209 170 G HA2 0.759 4.719 3.960 0.000 0.000 0.236 170 G HA3 0.759 4.719 3.960 0.000 0.000 0.236 170 G C -1.199 173.773 174.900 0.119 0.000 1.329 170 G CA -0.926 44.206 45.100 0.053 0.000 1.015 170 G HN 0.931 nan 8.290 nan 0.000 0.571 171 T N 0.003 114.654 114.554 0.161 0.000 2.952 171 T HA 0.482 4.832 4.350 0.000 0.000 0.305 171 T C -1.073 173.624 174.700 -0.004 0.000 1.064 171 T CA -0.168 61.990 62.100 0.096 0.000 1.008 171 T CB 1.826 70.778 68.868 0.139 0.000 1.078 171 T HN 0.545 nan 8.240 nan 0.000 0.459 172 I N 3.251 123.759 120.570 -0.103 0.000 2.441 172 I HA 0.627 4.798 4.170 0.000 0.000 0.295 172 I C -1.283 174.684 176.117 -0.249 0.000 0.994 172 I CA -1.337 59.810 61.300 -0.255 0.000 1.144 172 I CB 0.818 38.542 38.000 -0.461 0.000 1.314 172 I HN 0.623 nan 8.210 nan 0.000 0.445 173 I N 7.670 128.098 120.570 -0.236 0.000 2.382 173 I HA 0.283 4.454 4.170 0.000 0.000 0.285 173 I C -0.929 175.096 176.117 -0.154 0.000 1.007 173 I CA -0.462 60.769 61.300 -0.114 0.000 1.142 173 I CB 0.969 38.981 38.000 0.020 0.000 1.289 173 I HN 0.393 nan 8.210 nan 0.000 0.453 174 F N 3.661 123.645 119.950 0.058 0.000 2.456 174 F HA 0.364 4.891 4.527 0.000 0.000 0.358 174 F C 1.581 177.425 175.800 0.073 0.000 1.095 174 F CA 0.304 58.355 58.000 0.086 0.000 1.216 174 F CB 0.970 39.989 39.000 0.032 0.000 1.125 174 F HN 0.758 nan 8.300 nan 0.000 0.549 175 G N 2.101 111.045 108.800 0.241 0.000 2.225 175 G HA2 0.014 3.974 3.960 0.000 0.000 0.267 175 G HA3 0.014 3.974 3.960 0.000 0.000 0.267 175 G C 0.153 175.113 174.900 0.101 0.000 1.024 175 G CA 0.082 45.269 45.100 0.144 0.000 0.784 175 G HN 1.320 nan 8.290 nan 0.000 0.507 176 G N -2.675 106.183 108.800 0.096 0.000 2.649 176 G HA2 0.768 4.729 3.960 0.000 0.000 0.290 176 G HA3 0.768 4.729 3.960 0.000 0.000 0.290 176 G C -1.405 173.554 174.900 0.099 0.000 1.426 176 G CA 0.119 45.268 45.100 0.081 0.000 0.794 176 G HN 1.528 nan 8.290 nan 0.000 0.483 177 V N -0.137 119.840 119.914 0.105 0.000 2.851 177 V HA 0.634 4.754 4.120 0.000 0.000 0.307 177 V C -1.802 174.350 176.094 0.097 0.000 1.129 177 V CA -0.818 61.583 62.300 0.168 0.000 0.932 177 V CB 2.184 34.099 31.823 0.153 0.000 1.024 177 V HN 0.759 nan 8.190 nan 0.000 0.426 178 D N 4.548 125.004 120.400 0.094 0.000 2.467 178 D HA 0.319 4.959 4.640 0.000 0.000 0.220 178 D C 0.737 176.830 176.300 -0.345 0.000 1.103 178 D CA -0.153 53.784 54.000 -0.105 0.000 0.886 178 D CB 0.876 41.629 40.800 -0.079 0.000 1.025 178 D HN 0.629 nan 8.370 nan 0.000 0.514 179 N N 2.220 120.765 118.700 -0.260 0.000 2.573 179 N HA -0.087 4.653 4.740 0.000 0.000 0.187 179 N C 1.178 176.280 175.510 -0.680 0.000 1.107 179 N CA 0.235 53.018 53.050 -0.444 0.000 0.918 179 N CB 0.396 38.749 38.487 -0.224 0.000 0.966 179 N HN 0.432 nan 8.380 nan 0.000 0.448 180 A N 0.564 123.097 122.820 -0.477 0.000 2.178 180 A HA 0.051 4.371 4.320 0.000 0.000 0.211 180 A C 1.643 178.971 177.584 -0.427 0.000 1.157 180 A CA 0.573 52.371 52.037 -0.398 0.000 0.780 180 A CB 0.128 18.979 19.000 -0.248 0.000 0.828 180 A HN 0.074 nan 8.150 nan 0.000 0.476 181 K N -0.358 119.719 120.400 -0.538 0.000 2.493 181 K HA 0.259 4.579 4.320 0.000 0.000 0.207 181 K C -0.986 175.496 176.600 -0.197 0.000 1.033 181 K CA -0.184 55.885 56.287 -0.363 0.000 1.161 181 K CB 0.130 32.366 32.500 -0.440 0.000 0.873 181 K HN 0.711 nan 8.250 nan 0.000 0.491 182 Y N -3.902 116.231 120.300 -0.278 0.000 2.597 182 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 182 Y C -0.704 175.124 175.900 -0.120 0.000 1.097 182 Y CA -1.402 56.602 58.100 -0.159 0.000 1.037 182 Y CB 0.978 39.346 38.460 -0.153 0.000 1.305 182 Y HN -0.310 nan 8.280 nan 0.000 0.463 183 S N 1.336 117.114 115.700 0.129 0.000 2.565 183 S HA 0.717 5.187 4.470 0.000 0.000 0.290 183 S C 0.400 175.100 174.600 0.165 0.000 1.150 183 S CA 0.020 58.262 58.200 0.071 0.000 1.058 183 S CB 0.970 64.190 63.200 0.034 0.000 1.032 183 S HN 1.620 nan 8.310 nan 0.000 0.510 184 G N 3.103 111.966 108.800 0.106 0.000 2.601 184 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 184 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 184 G C -0.951 174.065 174.900 0.193 0.000 1.294 184 G CA -0.332 44.836 45.100 0.112 0.000 0.912 184 G HN 0.676 nan 8.290 nan 0.000 0.574 185 K N -0.354 120.117 120.400 0.119 0.000 2.123 185 K HA 0.592 4.912 4.320 0.000 0.000 0.259 185 K C 0.416 176.989 176.600 -0.044 0.000 0.960 185 K CA -0.736 55.606 56.287 0.092 0.000 0.872 185 K CB 1.651 34.181 32.500 0.049 0.000 1.079 185 K HN 0.428 nan 8.250 nan 0.000 0.440 186 L N 2.143 123.247 121.223 -0.198 0.000 2.490 186 L HA 0.065 4.405 4.340 0.000 0.000 0.274 186 L C -0.216 176.575 176.870 -0.132 0.000 1.201 186 L CA -0.285 54.382 54.840 -0.288 0.000 0.869 186 L CB 0.354 42.193 42.059 -0.366 0.000 1.123 186 L HN 0.246 nan 8.230 nan 0.000 0.484 187 V N 3.297 123.142 119.914 -0.114 0.000 2.357 187 V HA 0.385 4.505 4.120 0.000 0.000 0.284 187 V C 0.470 176.516 176.094 -0.080 0.000 1.018 187 V CA -0.787 61.477 62.300 -0.061 0.000 0.841 187 V CB 1.479 33.292 31.823 -0.016 0.000 0.991 187 V HN 0.868 nan 8.190 nan 0.000 0.437 188 A N 5.109 127.892 122.820 -0.062 0.000 2.484 188 A HA 0.411 4.731 4.320 0.000 0.000 0.268 188 A C 0.267 177.821 177.584 -0.050 0.000 1.114 188 A CA -0.076 51.922 52.037 -0.066 0.000 0.780 188 A CB -0.087 18.887 19.000 -0.045 0.000 1.061 188 A HN 0.734 nan 8.150 nan 0.000 0.505 189 E N 2.251 122.403 120.200 -0.080 0.000 2.191 189 E HA 0.240 4.590 4.350 0.000 0.000 0.278 189 E C -0.420 176.158 176.600 -0.036 0.000 0.972 189 E CA -0.628 55.742 56.400 -0.050 0.000 0.804 189 E CB 1.219 30.857 29.700 -0.103 0.000 1.110 189 E HN 0.636 nan 8.360 nan 0.000 0.394 190 Q N 1.157 120.959 119.800 0.003 0.000 2.304 190 Q HA 0.213 4.553 4.340 0.000 0.000 0.260 190 Q C -0.086 175.931 176.000 0.028 0.000 0.965 190 Q CA -0.411 55.400 55.803 0.014 0.000 0.898 190 Q CB 1.186 29.936 28.738 0.021 0.000 1.196 190 Q HN 0.250 nan 8.270 nan 0.000 0.402 191 V N 3.051 122.992 119.914 0.044 0.000 2.521 191 V HA -0.004 4.116 4.120 0.000 0.000 0.286 191 V C 1.506 177.639 176.094 0.064 0.000 1.034 191 V CA 0.744 63.093 62.300 0.081 0.000 1.045 191 V CB 0.629 32.553 31.823 0.168 0.000 0.974 191 V HN 0.966 nan 8.190 nan 0.000 0.480 192 T N -0.036 114.558 114.554 0.067 0.000 3.069 192 T HA 0.157 4.507 4.350 0.000 0.000 0.252 192 T C 0.638 175.357 174.700 0.030 0.000 1.053 192 T CA 0.329 62.455 62.100 0.043 0.000 0.964 192 T CB 0.302 69.198 68.868 0.048 0.000 1.005 192 T HN 0.542 nan 8.240 nan 0.000 0.532 193 S N 0.684 116.410 115.700 0.042 0.000 2.542 193 S HA 0.514 4.985 4.470 0.000 0.000 0.293 193 S C 1.169 175.733 174.600 -0.059 0.000 1.089 193 S CA -0.133 58.076 58.200 0.016 0.000 0.961 193 S CB 1.892 65.128 63.200 0.060 0.000 1.062 193 S HN 0.339 nan 8.310 nan 0.000 0.483 194 S N 3.098 118.732 115.700 -0.109 0.000 2.489 194 S HA 0.044 4.515 4.470 0.000 0.000 0.228 194 S C 1.156 175.577 174.600 -0.298 0.000 0.995 194 S CA 0.277 58.334 58.200 -0.238 0.000 0.934 194 S CB -0.211 62.899 63.200 -0.150 0.000 0.771 194 S HN 0.763 nan 8.310 nan 0.000 0.522 195 Q N 0.275 120.021 119.800 -0.090 0.000 2.402 195 Q HA 0.481 4.821 4.340 0.000 0.000 0.231 195 Q C 0.454 176.591 176.000 0.229 0.000 0.888 195 Q CA 0.561 56.387 55.803 0.038 0.000 0.938 195 Q CB 0.833 29.601 28.738 0.051 0.000 1.086 195 Q HN 0.645 nan 8.270 nan 0.000 0.543 196 A N 0.634 123.596 122.820 0.236 0.000 2.413 196 A HA 0.592 4.912 4.320 0.000 0.000 0.307 196 A C -0.876 176.903 177.584 0.326 0.000 1.087 196 A CA -0.615 51.583 52.037 0.269 0.000 0.750 196 A CB 0.998 20.093 19.000 0.159 0.000 1.296 196 A HN 0.212 nan 8.150 nan 0.000 0.423 197 L N 2.542 123.917 121.223 0.254 0.000 2.423 197 L HA 0.265 4.605 4.340 0.000 0.000 0.249 197 L C 0.441 177.413 176.870 0.171 0.000 1.276 197 L CA 0.030 55.003 54.840 0.222 0.000 1.199 197 L CB -0.506 41.669 42.059 0.193 0.000 1.407 197 L HN 0.797 nan 8.230 nan 0.000 0.410 198 T N -0.350 114.297 114.554 0.154 0.000 2.829 198 T HA 0.758 5.108 4.350 0.000 0.000 0.280 198 T C -0.267 174.489 174.700 0.094 0.000 0.999 198 T CA -0.740 61.428 62.100 0.113 0.000 0.983 198 T CB 2.099 71.034 68.868 0.113 0.000 0.968 198 T HN 0.282 nan 8.240 nan 0.000 0.446 199 I N -0.547 120.076 120.570 0.088 0.000 2.957 199 I HA 0.735 4.905 4.170 0.000 0.000 0.310 199 I C 0.065 176.303 176.117 0.202 0.000 1.063 199 I CA -1.163 60.198 61.300 0.101 0.000 1.033 199 I CB 2.136 40.142 38.000 0.011 0.000 1.230 199 I HN 0.630 nan 8.210 nan 0.000 0.447 200 S N 3.029 118.847 115.700 0.197 0.000 2.510 200 S HA 0.336 4.806 4.470 0.000 0.000 0.279 200 S C -0.479 174.318 174.600 0.328 0.000 1.284 200 S CA -0.486 57.837 58.200 0.205 0.000 1.059 200 S CB 0.194 63.468 63.200 0.123 0.000 0.901 200 S HN 0.482 nan 8.310 nan 0.000 0.491 201 L N 6.495 127.887 121.223 0.281 0.000 2.262 201 L HA 0.620 4.960 4.340 0.000 0.000 0.288 201 L C 0.765 177.704 176.870 0.115 0.000 1.035 201 L CA 0.029 54.931 54.840 0.103 0.000 0.820 201 L CB 0.537 42.689 42.059 0.156 0.000 1.204 201 L HN 0.762 nan 8.230 nan 0.000 0.424 202 A N 3.553 126.379 122.820 0.011 0.000 1.872 202 A HA 0.251 4.571 4.320 0.000 0.000 0.214 202 A C 0.853 178.469 177.584 0.053 0.000 1.187 202 A CA 1.219 53.279 52.037 0.038 0.000 0.614 202 A CB -0.353 18.666 19.000 0.031 0.000 0.826 202 A HN 0.876 nan 8.150 nan 0.000 0.442 203 S N -3.023 112.679 115.700 0.003 0.000 2.588 203 S HA 0.593 5.063 4.470 0.000 0.000 0.269 203 S C -1.320 173.254 174.600 -0.044 0.000 1.157 203 S CA -0.542 57.683 58.200 0.041 0.000 0.824 203 S CB 1.471 64.692 63.200 0.034 0.000 1.126 203 S HN 0.543 nan 8.310 nan 0.000 0.464 204 V N 2.226 122.139 119.914 -0.002 0.000 2.531 204 V HA 0.583 4.703 4.120 0.000 0.000 0.301 204 V C -0.760 175.301 176.094 -0.056 0.000 1.034 204 V CA -0.694 61.486 62.300 -0.201 0.000 0.865 204 V CB 1.751 33.376 31.823 -0.330 0.000 0.995 204 V HN 0.950 nan 8.190 nan 0.000 0.424 205 N N 4.180 122.793 118.700 -0.146 0.000 2.446 205 N HA 0.527 5.268 4.740 0.000 0.000 0.265 205 N C -1.635 173.835 175.510 -0.067 0.000 0.975 205 N CA -0.331 52.680 53.050 -0.065 0.000 0.928 205 N CB 1.864 40.310 38.487 -0.070 0.000 1.160 205 N HN 0.590 nan 8.380 nan 0.000 0.495 206 L N 3.643 124.890 121.223 0.040 0.000 2.408 206 L HA 0.481 4.821 4.340 0.000 0.000 0.268 206 L C 0.149 177.049 176.870 0.051 0.000 0.986 206 L CA -0.325 54.524 54.840 0.015 0.000 0.820 206 L CB 1.197 43.240 42.059 -0.025 0.000 1.303 206 L HN 0.450 nan 8.230 nan 0.000 0.411 207 K N 4.325 124.731 120.400 0.011 0.000 3.012 207 K HA -0.230 4.090 4.320 0.000 0.000 0.259 207 K C 0.905 177.499 176.600 -0.011 0.000 0.989 207 K CA 1.000 57.290 56.287 0.006 0.000 0.728 207 K CB -1.895 30.610 32.500 0.008 0.000 1.260 207 K HN 1.417 nan 8.250 nan 0.000 0.480 208 G N -1.265 107.521 108.800 -0.023 0.000 2.179 208 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 208 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 208 G C 0.078 174.920 174.900 -0.096 0.000 0.977 208 G CA 0.525 45.597 45.100 -0.048 0.000 0.641 208 G HN 0.402 nan 8.290 nan 0.000 0.533 209 S N -0.355 115.268 115.700 -0.128 0.000 2.475 209 S HA 0.687 5.157 4.470 0.000 0.000 0.298 209 S C 0.095 174.425 174.600 -0.450 0.000 1.119 209 S CA 0.316 58.320 58.200 -0.327 0.000 1.085 209 S CB 1.766 64.693 63.200 -0.455 0.000 1.028 209 S HN 0.769 nan 8.310 nan 0.000 0.489 210 S N 2.822 118.225 115.700 -0.495 0.000 2.422 210 S HA 0.576 5.046 4.470 0.000 0.000 0.308 210 S C -1.232 173.074 174.600 -0.490 0.000 1.097 210 S CA -0.585 57.406 58.200 -0.348 0.000 1.099 210 S CB -0.304 62.785 63.200 -0.185 0.000 0.976 210 S HN 0.459 nan 8.310 nan 0.000 0.471 211 F N 3.404 123.321 119.950 -0.055 0.000 2.332 211 F HA 0.358 4.885 4.527 0.000 0.000 0.368 211 F C 0.937 176.848 175.800 0.184 0.000 1.110 211 F CA -0.635 57.379 58.000 0.024 0.000 1.087 211 F CB 1.349 40.257 39.000 -0.154 0.000 1.235 211 F HN 0.378 nan 8.300 nan 0.000 0.470 212 S N 3.946 119.816 115.700 0.282 0.000 2.516 212 S HA 0.119 4.589 4.470 0.000 0.000 0.282 212 S C 0.254 175.028 174.600 0.290 0.000 1.286 212 S CA -0.272 58.059 58.200 0.218 0.000 1.066 212 S CB 0.593 63.859 63.200 0.110 0.000 0.884 212 S HN 0.596 nan 8.310 nan 0.000 0.491 213 F N 2.552 122.449 119.950 -0.088 0.000 2.432 213 F HA 0.498 5.025 4.527 0.000 0.000 0.247 213 F C 1.685 177.371 175.800 -0.189 0.000 0.972 213 F CA 0.930 58.714 58.000 -0.361 0.000 1.083 213 F CB -0.692 37.962 39.000 -0.576 0.000 1.285 213 F HN 0.711 nan 8.300 nan 0.000 0.693 214 G N 1.721 110.433 108.800 -0.145 0.000 2.137 214 G HA2 -0.174 3.786 3.960 0.000 0.000 0.237 214 G HA3 -0.174 3.786 3.960 0.000 0.000 0.237 214 G C -0.543 174.170 174.900 -0.311 0.000 1.002 214 G CA 0.425 45.418 45.100 -0.179 0.000 0.702 214 G HN 0.547 nan 8.290 nan 0.000 0.515 215 D N -0.832 119.253 120.400 -0.524 0.000 2.493 215 D HA 0.621 5.261 4.640 0.000 0.000 0.239 215 D C 0.898 177.191 176.300 -0.012 0.000 1.049 215 D CA 0.613 54.371 54.000 -0.403 0.000 1.008 215 D CB 1.123 41.472 40.800 -0.752 0.000 1.398 215 D HN 0.522 nan 8.370 nan 0.000 0.513 216 G N -0.260 108.567 108.800 0.046 0.000 2.441 216 G HA2 0.508 4.468 3.960 0.000 0.000 0.243 216 G HA3 0.508 4.468 3.960 0.000 0.000 0.243 216 G C -0.689 174.348 174.900 0.228 0.000 1.281 216 G CA 0.069 45.252 45.100 0.139 0.000 0.854 216 G HN 0.453 nan 8.290 nan 0.000 0.560 217 A N 2.019 124.970 122.820 0.218 0.000 2.343 217 A HA 0.600 4.920 4.320 0.000 0.000 0.316 217 A C -0.550 177.088 177.584 0.091 0.000 1.104 217 A CA -0.671 51.462 52.037 0.160 0.000 0.768 217 A CB 1.618 20.713 19.000 0.159 0.000 1.213 217 A HN 0.974 nan 8.150 nan 0.000 0.456 218 L N 3.239 124.495 121.223 0.055 0.000 2.319 218 L HA 0.435 4.775 4.340 0.000 0.000 0.280 218 L C -0.582 176.310 176.870 0.037 0.000 1.099 218 L CA 0.082 54.958 54.840 0.061 0.000 0.828 218 L CB 0.382 42.479 42.059 0.063 0.000 1.150 218 L HN 0.588 nan 8.230 nan 0.000 0.442 219 L N 5.305 126.578 121.223 0.084 0.000 2.358 219 L HA 0.311 4.651 4.340 0.000 0.000 0.274 219 L C -0.519 176.467 176.870 0.193 0.000 1.136 219 L CA -0.255 54.654 54.840 0.115 0.000 0.970 219 L CB 0.082 42.199 42.059 0.096 0.000 1.314 219 L HN 0.588 nan 8.230 nan 0.000 0.427 220 D N 0.738 121.203 120.400 0.108 0.000 2.454 220 D HA 0.113 4.753 4.640 0.000 0.000 0.225 220 D C 1.231 177.558 176.300 0.044 0.000 1.081 220 D CA -0.263 53.780 54.000 0.071 0.000 0.864 220 D CB 1.534 42.363 40.800 0.049 0.000 1.040 220 D HN 0.408 nan 8.370 nan 0.000 0.517 221 S N 1.659 117.360 115.700 0.002 0.000 2.419 221 S HA -0.063 4.407 4.470 0.000 0.000 0.233 221 S C 1.749 176.342 174.600 -0.011 0.000 1.016 221 S CA 0.676 58.849 58.200 -0.045 0.000 0.974 221 S CB -0.035 63.084 63.200 -0.135 0.000 0.786 221 S HN 0.411 nan 8.310 nan 0.000 0.492 222 G N 0.407 109.199 108.800 -0.014 0.000 3.314 222 G HA2 0.369 4.329 3.960 0.000 0.000 0.238 222 G HA3 0.369 4.329 3.960 0.000 0.000 0.238 222 G C -0.092 174.806 174.900 -0.002 0.000 1.184 222 G CA -0.205 44.886 45.100 -0.015 0.000 0.806 222 G HN 0.447 nan 8.290 nan 0.000 0.536 223 T N -0.215 114.355 114.554 0.026 0.000 2.829 223 T HA 0.362 4.712 4.350 0.000 0.000 0.280 223 T C 1.308 176.052 174.700 0.073 0.000 0.999 223 T CA -0.364 61.763 62.100 0.045 0.000 0.983 223 T CB 1.999 70.901 68.868 0.056 0.000 0.968 223 T HN -0.013 nan 8.240 nan 0.000 0.446 224 T N 2.986 117.582 114.554 0.069 0.000 2.770 224 T HA 0.153 4.503 4.350 0.000 0.000 0.263 224 T C 1.048 175.750 174.700 0.003 0.000 1.039 224 T CA 0.960 63.084 62.100 0.040 0.000 1.142 224 T CB -0.052 68.802 68.868 -0.022 0.000 0.868 224 T HN 0.311 nan 8.240 nan 0.000 0.435 225 L N -0.184 121.039 121.223 -0.001 0.000 2.693 225 L HA 0.478 4.818 4.340 0.000 0.000 0.253 225 L C -0.018 176.776 176.870 -0.127 0.000 1.155 225 L CA -0.916 53.834 54.840 -0.149 0.000 1.026 225 L CB 0.761 42.601 42.059 -0.366 0.000 1.817 225 L HN -0.073 nan 8.230 nan 0.000 0.556 226 T N -0.797 113.545 114.554 -0.353 0.000 2.841 226 T HA 0.579 4.929 4.350 0.000 0.000 0.283 226 T C -1.455 172.871 174.700 -0.624 0.000 1.000 226 T CA -0.318 61.588 62.100 -0.323 0.000 0.977 226 T CB 0.977 69.740 68.868 -0.176 0.000 0.979 226 T HN 0.145 nan 8.240 nan 0.000 0.446 227 Y N 1.584 121.669 120.300 -0.358 0.000 2.391 227 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 227 Y C -0.700 174.949 175.900 -0.419 0.000 0.965 227 Y CA -1.057 56.899 58.100 -0.240 0.000 1.067 227 Y CB 1.449 39.843 38.460 -0.110 0.000 1.199 227 Y HN 0.541 nan 8.280 nan 0.000 0.450 228 F N 2.563 122.619 119.950 0.177 0.000 2.603 228 F HA 0.605 5.132 4.527 0.000 0.000 0.317 228 F C -2.424 173.522 175.800 0.244 0.000 1.066 228 F CA -2.920 55.182 58.000 0.171 0.000 0.941 228 F CB 1.833 40.935 39.000 0.170 0.000 1.291 228 F HN 0.243 nan 8.300 nan 0.000 0.472 229 P HA 0.061 nan 4.420 nan 0.000 0.266 229 P C 0.324 177.839 177.300 0.359 0.000 1.193 229 P CA 0.509 63.837 63.100 0.380 0.000 0.770 229 P CB 0.606 32.530 31.700 0.374 0.000 0.836 230 S N 1.623 117.480 115.700 0.261 0.000 2.365 230 S HA -0.212 4.258 4.470 0.000 0.000 0.225 230 S C 1.466 176.193 174.600 0.211 0.000 1.039 230 S CA 2.005 60.339 58.200 0.223 0.000 1.033 230 S CB -0.913 62.365 63.200 0.130 0.000 0.887 230 S HN 0.712 nan 8.310 nan 0.000 0.447 231 D N 0.796 121.313 120.400 0.195 0.000 2.097 231 D HA -0.168 4.472 4.640 0.000 0.000 0.195 231 D C 1.741 178.150 176.300 0.181 0.000 0.989 231 D CA 1.105 55.205 54.000 0.167 0.000 0.827 231 D CB -0.950 39.943 40.800 0.154 0.000 0.966 231 D HN 0.466 nan 8.370 nan 0.000 0.456 232 F N 1.480 121.484 119.950 0.091 0.000 2.113 232 F HA 0.013 4.540 4.527 0.000 0.000 0.297 232 F C 2.660 178.389 175.800 -0.118 0.000 1.103 232 F CA 1.693 59.686 58.000 -0.013 0.000 1.248 232 F CB -0.182 38.840 39.000 0.038 0.000 0.999 232 F HN 0.048 nan 8.300 nan 0.000 0.475 233 A N 0.248 123.150 122.820 0.137 0.000 1.940 233 A HA -0.179 4.141 4.320 0.000 0.000 0.219 233 A C 2.316 179.896 177.584 -0.006 0.000 1.176 233 A CA 1.813 53.919 52.037 0.116 0.000 0.631 233 A CB -1.465 17.777 19.000 0.404 0.000 0.814 233 A HN 0.488 nan 8.150 nan 0.000 0.446 234 A N -0.969 121.883 122.820 0.053 0.000 1.898 234 A HA -0.186 4.134 4.320 0.000 0.000 0.216 234 A C 2.118 179.590 177.584 -0.186 0.000 1.181 234 A CA 1.535 53.581 52.037 0.014 0.000 0.620 234 A CB -0.556 18.499 19.000 0.092 0.000 0.819 234 A HN 0.639 nan 8.150 nan 0.000 0.442 235 Q N -0.382 119.253 119.800 -0.275 0.000 2.045 235 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 235 Q C 2.124 177.720 176.000 -0.673 0.000 0.991 235 Q CA 1.843 57.396 55.803 -0.417 0.000 0.851 235 Q CB -0.408 28.008 28.738 -0.537 0.000 0.911 235 Q HN 0.716 nan 8.270 nan 0.000 0.418 236 L N -0.185 120.518 121.223 -0.867 0.000 2.093 236 L HA -0.144 4.196 4.340 0.000 0.000 0.208 236 L C 2.529 179.128 176.870 -0.452 0.000 1.085 236 L CA 0.839 55.213 54.840 -0.778 0.000 0.755 236 L CB -0.653 41.028 42.059 -0.630 0.000 0.904 236 L HN 0.191 nan 8.230 nan 0.000 0.435 237 A N -0.022 122.471 122.820 -0.545 0.000 1.902 237 A HA -0.237 4.083 4.320 0.000 0.000 0.217 237 A C 1.949 179.124 177.584 -0.681 0.000 1.181 237 A CA 1.988 53.364 52.037 -1.101 0.000 0.623 237 A CB -0.529 17.715 19.000 -1.259 0.000 0.818 237 A HN 0.317 nan 8.150 nan 0.000 0.443 238 D N -0.566 119.590 120.400 -0.408 0.000 2.123 238 D HA -0.141 4.499 4.640 0.000 0.000 0.196 238 D C 1.953 178.116 176.300 -0.228 0.000 0.992 238 D CA 1.567 55.416 54.000 -0.252 0.000 0.833 238 D CB -0.135 40.573 40.800 -0.153 0.000 0.954 238 D HN 0.364 nan 8.370 nan 0.000 0.455 239 K N 0.356 120.619 120.400 -0.228 0.000 2.148 239 K HA 0.041 4.361 4.320 0.000 0.000 0.204 239 K C 1.690 178.189 176.600 -0.168 0.000 1.050 239 K CA 1.177 57.389 56.287 -0.124 0.000 0.942 239 K CB -0.240 32.250 32.500 -0.016 0.000 0.724 239 K HN 0.049 nan 8.250 nan 0.000 0.446 240 A N -0.894 121.744 122.820 -0.303 0.000 2.021 240 A HA 0.235 4.555 4.320 0.000 0.000 0.216 240 A C 1.507 178.878 177.584 -0.355 0.000 1.163 240 A CA 1.020 52.865 52.037 -0.321 0.000 0.676 240 A CB -0.449 18.260 19.000 -0.486 0.000 0.818 240 A HN 0.469 nan 8.150 nan 0.000 0.453 241 G N -2.006 106.561 108.800 -0.388 0.000 2.132 241 G HA2 0.125 4.085 3.960 0.000 0.000 0.234 241 G HA3 0.125 4.085 3.960 0.000 0.000 0.234 241 G C 0.381 175.061 174.900 -0.367 0.000 0.989 241 G CA 0.365 45.289 45.100 -0.293 0.000 0.676 241 G HN 1.508 nan 8.290 nan 0.000 0.522 242 A N -0.170 122.242 122.820 -0.680 0.000 2.351 242 A HA 0.791 5.112 4.320 0.000 0.000 0.257 242 A C 0.563 178.051 177.584 -0.161 0.000 1.087 242 A CA 0.012 51.683 52.037 -0.609 0.000 0.798 242 A CB 0.496 18.657 19.000 -1.397 0.000 1.033 242 A HN 0.360 nan 8.150 nan 0.000 0.488 243 R N 0.819 121.408 120.500 0.147 0.000 2.480 243 R HA 0.384 4.724 4.340 0.000 0.000 0.306 243 R C -1.392 175.118 176.300 0.350 0.000 0.958 243 R CA -0.879 55.358 56.100 0.229 0.000 0.861 243 R CB 1.156 31.528 30.300 0.120 0.000 1.171 243 R HN 0.623 nan 8.270 nan 0.000 0.445 244 L N 3.236 124.588 121.223 0.214 0.000 2.360 244 L HA 0.270 4.610 4.340 0.000 0.000 0.276 244 L C -0.687 176.243 176.870 0.100 0.000 1.121 244 L CA 0.040 54.849 54.840 -0.050 0.000 0.845 244 L CB 1.045 42.985 42.059 -0.198 0.000 1.143 244 L HN 0.309 nan 8.230 nan 0.000 0.452 245 V N 5.278 125.297 119.914 0.175 0.000 2.531 245 V HA 0.314 4.434 4.120 0.000 0.000 0.301 245 V C -0.148 176.028 176.094 0.137 0.000 1.034 245 V CA -0.756 61.631 62.300 0.145 0.000 0.865 245 V CB 1.478 33.337 31.823 0.059 0.000 0.995 245 V HN 0.778 nan 8.190 nan 0.000 0.424 246 Q N 2.618 122.436 119.800 0.029 0.000 2.286 246 Q HA 0.245 4.586 4.340 0.000 0.000 0.267 246 Q C 0.552 176.430 176.000 -0.203 0.000 1.028 246 Q CA -0.058 55.546 55.803 -0.332 0.000 0.901 246 Q CB 1.359 29.897 28.738 -0.333 0.000 1.183 246 Q HN 0.864 nan 8.270 nan 0.000 0.392 247 V N 0.649 120.435 119.914 -0.213 0.000 3.528 247 V HA 0.717 4.838 4.120 0.000 0.000 0.294 247 V C 0.097 176.134 176.094 -0.096 0.000 1.404 247 V CA 0.432 62.687 62.300 -0.075 0.000 1.065 247 V CB -0.122 31.726 31.823 0.041 0.000 0.904 247 V HN 0.675 nan 8.190 nan 0.000 0.435 248 A N -0.087 122.626 122.820 -0.178 0.000 2.522 248 A HA 0.588 4.908 4.320 0.000 0.000 0.291 248 A C 0.684 178.171 177.584 -0.161 0.000 1.039 248 A CA -0.003 51.961 52.037 -0.121 0.000 0.643 248 A CB 0.575 19.536 19.000 -0.066 0.000 1.310 248 A HN 0.024 nan 8.150 nan 0.000 0.436 249 R N -0.373 120.077 120.500 -0.084 0.000 2.134 249 R HA -0.228 4.112 4.340 0.000 0.000 0.248 249 R C 0.735 177.014 176.300 -0.036 0.000 1.143 249 R CA 2.689 58.759 56.100 -0.050 0.000 0.957 249 R CB -0.170 30.122 30.300 -0.012 0.000 0.867 249 R HN 0.757 nan 8.270 nan 0.000 0.441 250 D N -0.406 119.978 120.400 -0.027 0.000 2.183 250 D HA -0.006 4.634 4.640 0.000 0.000 0.205 250 D C 0.103 176.431 176.300 0.047 0.000 0.962 250 D CA 0.876 54.897 54.000 0.034 0.000 0.849 250 D CB 0.228 41.049 40.800 0.034 0.000 0.978 250 D HN 0.151 nan 8.370 nan 0.000 0.488 251 Q N 0.098 119.838 119.800 -0.101 0.000 2.282 251 Q HA 0.385 4.725 4.340 0.000 0.000 0.260 251 Q C -1.077 174.758 176.000 -0.276 0.000 0.964 251 Q CA -0.513 55.259 55.803 -0.051 0.000 0.880 251 Q CB 1.703 30.435 28.738 -0.010 0.000 1.286 251 Q HN 0.141 nan 8.270 nan 0.000 0.445 252 Y N 0.896 121.218 120.300 0.037 0.000 2.442 252 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 252 Y C -0.314 175.588 175.900 0.004 0.000 0.976 252 Y CA -0.615 57.491 58.100 0.011 0.000 1.040 252 Y CB 1.800 40.234 38.460 -0.044 0.000 1.228 252 Y HN 0.385 nan 8.280 nan 0.000 0.451 253 L N 2.966 124.287 121.223 0.164 0.000 2.370 253 L HA 0.497 4.837 4.340 0.000 0.000 0.266 253 L C -1.209 175.721 176.870 0.100 0.000 1.002 253 L CA -1.113 53.786 54.840 0.099 0.000 0.818 253 L CB 2.075 44.161 42.059 0.045 0.000 1.325 253 L HN 0.600 nan 8.230 nan 0.000 0.418 254 Y N 1.561 121.987 120.300 0.210 0.000 2.359 254 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 254 Y C -0.116 175.887 175.900 0.171 0.000 1.058 254 Y CA 0.230 58.495 58.100 0.275 0.000 1.244 254 Y CB 0.673 39.383 38.460 0.418 0.000 1.187 254 Y HN 0.277 nan 8.280 nan 0.000 0.510 255 F N 3.706 123.841 119.950 0.308 0.000 2.497 255 F HA 0.668 5.195 4.527 0.000 0.000 0.331 255 F C -0.146 175.762 175.800 0.180 0.000 1.060 255 F CA -0.958 57.180 58.000 0.230 0.000 0.989 255 F CB 1.507 40.594 39.000 0.146 0.000 1.245 255 F HN 0.268 nan 8.300 nan 0.000 0.486 256 I N 0.494 121.267 120.570 0.338 0.000 2.913 256 I HA 0.209 4.379 4.170 0.000 0.000 0.302 256 I C -1.450 174.770 176.117 0.172 0.000 1.246 256 I CA -0.814 60.593 61.300 0.177 0.000 1.010 256 I CB 1.906 39.990 38.000 0.140 0.000 1.259 256 I HN 0.465 nan 8.210 nan 0.000 0.434 257 D N 4.751 125.212 120.400 0.101 0.000 2.472 257 D HA 0.002 4.642 4.640 0.000 0.000 0.248 257 D C 1.004 177.365 176.300 0.101 0.000 1.174 257 D CA 0.296 54.349 54.000 0.088 0.000 0.883 257 D CB 0.911 41.741 40.800 0.049 0.000 1.149 257 D HN 0.591 nan 8.370 nan 0.000 0.488 258 c N 3.596 122.259 118.600 0.105 0.000 2.398 258 c HA -0.150 4.420 4.570 0.000 0.000 0.282 258 c C 1.721 175.856 174.090 0.076 0.000 1.275 258 c CA 0.575 56.961 56.329 0.095 0.000 1.797 258 c CB -0.890 41.669 42.510 0.081 0.000 1.991 258 c HN 0.645 nan 8.230 nan 0.000 0.505 259 N N -0.205 118.533 118.700 0.062 0.000 2.270 259 N HA 0.014 4.754 4.740 0.000 0.000 0.198 259 N C 0.588 176.128 175.510 0.050 0.000 1.117 259 N CA 0.212 53.292 53.050 0.050 0.000 0.845 259 N CB -0.235 38.275 38.487 0.038 0.000 0.980 259 N HN 0.486 nan 8.380 nan 0.000 0.486 260 T N 0.848 115.437 114.554 0.059 0.000 2.939 260 T HA -0.135 4.215 4.350 0.000 0.000 0.319 260 T C 0.018 174.754 174.700 0.058 0.000 1.082 260 T CA 0.044 62.176 62.100 0.053 0.000 1.133 260 T CB 0.398 69.302 68.868 0.059 0.000 1.019 260 T HN 0.065 nan 8.240 nan 0.000 0.548 261 D N 2.333 122.760 120.400 0.045 0.000 2.382 261 D HA 0.032 4.672 4.640 0.000 0.000 0.259 261 D C 1.085 177.425 176.300 0.067 0.000 1.224 261 D CA 0.219 54.248 54.000 0.048 0.000 0.894 261 D CB 0.751 41.570 40.800 0.033 0.000 1.127 261 D HN 0.734 nan 8.370 nan 0.000 0.487 262 T N -0.593 114.007 114.554 0.076 0.000 3.174 262 T HA 0.016 4.366 4.350 0.000 0.000 0.269 262 T C 1.527 176.278 174.700 0.086 0.000 1.017 262 T CA -0.047 62.114 62.100 0.101 0.000 0.899 262 T CB -0.049 68.887 68.868 0.113 0.000 1.077 262 T HN 0.226 nan 8.240 nan 0.000 0.552 263 S N 0.359 116.097 115.700 0.065 0.000 2.515 263 S HA 0.268 4.738 4.470 0.000 0.000 0.231 263 S C 1.332 175.965 174.600 0.056 0.000 0.987 263 S CA 0.064 58.297 58.200 0.055 0.000 0.936 263 S CB -0.546 62.679 63.200 0.042 0.000 0.766 263 S HN 0.693 nan 8.310 nan 0.000 0.528 264 G N 0.855 109.692 108.800 0.061 0.000 2.510 264 G HA2 0.545 4.505 3.960 0.000 0.000 0.280 264 G HA3 0.545 4.505 3.960 0.000 0.000 0.280 264 G C -0.363 174.581 174.900 0.074 0.000 1.386 264 G CA -0.041 45.093 45.100 0.056 0.000 1.047 264 G HN 0.613 nan 8.290 nan 0.000 0.527 265 T N -3.925 110.669 114.554 0.067 0.000 2.896 265 T HA 0.648 4.998 4.350 0.000 0.000 0.297 265 T C -0.786 173.957 174.700 0.072 0.000 1.108 265 T CA -0.634 61.520 62.100 0.090 0.000 1.004 265 T CB 1.890 70.805 68.868 0.079 0.000 1.159 265 T HN 0.426 nan 8.240 nan 0.000 0.499 266 T N 1.741 116.370 114.554 0.125 0.000 2.779 266 T HA 0.630 4.980 4.350 0.000 0.000 0.280 266 T C -0.514 174.230 174.700 0.074 0.000 0.987 266 T CA -0.567 61.542 62.100 0.015 0.000 0.966 266 T CB 1.271 70.096 68.868 -0.071 0.000 0.933 266 T HN 0.659 nan 8.240 nan 0.000 0.442 267 V N 4.033 123.887 119.914 -0.100 0.000 2.459 267 V HA 0.553 4.673 4.120 0.000 0.000 0.295 267 V C -0.984 175.010 176.094 -0.166 0.000 1.029 267 V CA -0.864 61.456 62.300 0.034 0.000 0.874 267 V CB 1.223 33.072 31.823 0.043 0.000 0.985 267 V HN 0.782 nan 8.190 nan 0.000 0.438 268 F N 3.521 123.572 119.950 0.168 0.000 2.426 268 F HA 0.518 5.045 4.527 0.000 0.000 0.348 268 F C 0.518 176.253 175.800 -0.110 0.000 1.124 268 F CA -0.673 57.338 58.000 0.019 0.000 1.008 268 F CB 1.299 40.399 39.000 0.166 0.000 1.139 268 F HN 0.398 nan 8.300 nan 0.000 0.452 269 N N 4.189 122.798 118.700 -0.151 0.000 2.392 269 N HA 0.406 5.146 4.740 0.000 0.000 0.283 269 N C -1.049 174.301 175.510 -0.267 0.000 1.003 269 N CA -0.341 52.660 53.050 -0.083 0.000 0.892 269 N CB 1.704 40.188 38.487 -0.005 0.000 1.193 269 N HN 0.294 nan 8.380 nan 0.000 0.487 270 F N -0.503 119.535 119.950 0.146 0.000 2.457 270 F HA 0.372 4.899 4.527 0.000 0.000 0.330 270 F C 2.010 177.859 175.800 0.081 0.000 1.069 270 F CA -0.686 57.384 58.000 0.117 0.000 1.009 270 F CB 0.683 39.745 39.000 0.103 0.000 1.276 270 F HN 0.497 nan 8.300 nan 0.000 0.492 271 G N 0.132 109.084 108.800 0.253 0.000 2.503 271 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 271 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 271 G C 1.163 176.132 174.900 0.115 0.000 1.131 271 G CA 1.209 46.395 45.100 0.143 0.000 0.756 271 G HN 0.560 nan 8.290 nan 0.000 0.572 272 N N -0.460 118.316 118.700 0.127 0.000 2.235 272 N HA 0.297 5.037 4.740 0.000 0.000 0.209 272 N C 1.346 176.911 175.510 0.091 0.000 1.122 272 N CA 0.961 54.062 53.050 0.085 0.000 0.845 272 N CB 0.196 38.717 38.487 0.056 0.000 1.004 272 N HN 0.368 nan 8.380 nan 0.000 0.499 273 G N -1.257 107.621 108.800 0.130 0.000 2.201 273 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 273 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 273 G C 0.272 175.265 174.900 0.154 0.000 0.994 273 G CA -0.089 45.082 45.100 0.118 0.000 0.644 273 G HN 0.590 nan 8.290 nan 0.000 0.508 274 A N 0.345 123.282 122.820 0.195 0.000 2.531 274 A HA 0.521 4.841 4.320 0.000 0.000 0.236 274 A C 0.501 178.307 177.584 0.371 0.000 1.062 274 A CA 1.484 53.653 52.037 0.220 0.000 0.760 274 A CB 0.333 19.419 19.000 0.142 0.000 0.995 274 A HN 0.935 nan 8.150 nan 0.000 0.501 275 K N 2.770 123.349 120.400 0.298 0.000 2.541 275 K HA 0.518 4.838 4.320 0.000 0.000 0.250 275 K C -1.647 175.144 176.600 0.319 0.000 0.950 275 K CA -0.605 55.874 56.287 0.320 0.000 0.805 275 K CB 0.861 33.479 32.500 0.196 0.000 1.166 275 K HN 0.538 nan 8.250 nan 0.000 0.430 276 I N 3.094 123.940 120.570 0.460 0.000 2.474 276 I HA 0.299 4.469 4.170 0.000 0.000 0.294 276 I C -0.246 176.103 176.117 0.387 0.000 1.005 276 I CA -0.628 60.890 61.300 0.364 0.000 1.113 276 I CB 1.881 40.080 38.000 0.331 0.000 1.289 276 I HN 0.598 nan 8.210 nan 0.000 0.436 277 T N 5.468 120.163 114.554 0.234 0.000 2.791 277 T HA 0.522 4.872 4.350 0.000 0.000 0.288 277 T C -0.163 174.625 174.700 0.147 0.000 0.999 277 T CA -0.385 61.842 62.100 0.211 0.000 0.952 277 T CB 1.526 70.471 68.868 0.129 0.000 0.938 277 T HN 0.219 nan 8.240 nan 0.000 0.444 278 V N 7.123 127.166 119.914 0.215 0.000 2.435 278 V HA 0.433 4.553 4.120 0.000 0.000 0.290 278 V C -2.081 174.029 176.094 0.026 0.000 1.030 278 V CA -2.350 59.967 62.300 0.028 0.000 0.881 278 V CB 1.545 33.548 31.823 0.299 0.000 0.983 278 V HN 0.666 nan 8.190 nan 0.000 0.445 279 P HA 0.178 nan 4.420 nan 0.000 0.271 279 P C 0.098 177.467 177.300 0.115 0.000 1.216 279 P CA -0.192 62.895 63.100 -0.022 0.000 0.776 279 P CB 0.784 32.448 31.700 -0.060 0.000 0.881 280 N N 0.867 119.687 118.700 0.200 0.000 2.443 280 N HA -0.102 4.638 4.740 0.000 0.000 0.184 280 N C 1.616 177.299 175.510 0.289 0.000 1.037 280 N CA 1.384 54.642 53.050 0.347 0.000 0.896 280 N CB -0.895 37.730 38.487 0.230 0.000 0.959 280 N HN 0.547 nan 8.380 nan 0.000 0.442 281 T N -1.349 113.294 114.554 0.148 0.000 2.897 281 T HA -0.093 4.257 4.350 0.000 0.000 0.271 281 T C 1.328 176.058 174.700 0.051 0.000 1.084 281 T CA 0.911 63.072 62.100 0.102 0.000 1.123 281 T CB -0.044 68.865 68.868 0.069 0.000 0.865 281 T HN 0.077 nan 8.240 nan 0.000 0.496 282 E N 0.484 120.653 120.200 -0.052 0.000 2.478 282 E HA 0.001 4.351 4.350 0.000 0.000 0.198 282 E C 0.280 176.593 176.600 -0.479 0.000 1.046 282 E CA 0.585 56.815 56.400 -0.283 0.000 0.870 282 E CB -0.114 29.306 29.700 -0.467 0.000 0.818 282 E HN 0.800 nan 8.360 nan 0.000 0.527 283 Y N -0.796 119.553 120.300 0.082 0.000 2.636 283 Y HA 0.184 4.734 4.550 0.000 0.000 0.260 283 Y C 0.200 176.212 175.900 0.187 0.000 1.177 283 Y CA -0.219 57.911 58.100 0.050 0.000 1.209 283 Y CB 0.960 39.436 38.460 0.027 0.000 1.166 283 Y HN -0.290 nan 8.280 nan 0.000 0.531 284 V N 0.678 120.738 119.914 0.243 0.000 2.376 284 V HA 0.216 4.336 4.120 0.000 0.000 0.287 284 V C -1.428 174.777 176.094 0.186 0.000 1.015 284 V CA -1.122 61.319 62.300 0.235 0.000 0.834 284 V CB 1.209 33.144 31.823 0.187 0.000 1.001 284 V HN 0.128 nan 8.190 nan 0.000 0.428 285 Y N 4.067 124.406 120.300 0.065 0.000 2.345 285 Y HA 0.452 5.002 4.550 0.000 0.000 0.331 285 Y C 0.422 176.340 175.900 0.030 0.000 0.959 285 Y CA -0.458 57.654 58.100 0.021 0.000 1.204 285 Y CB 1.200 39.653 38.460 -0.013 0.000 1.135 285 Y HN 0.564 nan 8.280 nan 0.000 0.477 286 Q N 5.208 124.847 119.800 -0.269 0.000 2.297 286 Q HA 0.093 4.433 4.340 0.000 0.000 0.267 286 Q C -0.551 175.350 176.000 -0.165 0.000 1.006 286 Q CA 0.302 56.012 55.803 -0.154 0.000 0.896 286 Q CB 0.630 29.281 28.738 -0.145 0.000 1.186 286 Q HN 0.761 nan 8.270 nan 0.000 0.392 287 N N 0.574 119.292 118.700 0.031 0.000 2.413 287 N HA 0.169 4.909 4.740 0.000 0.000 0.266 287 N C 1.145 176.683 175.510 0.047 0.000 1.238 287 N CA 0.154 53.254 53.050 0.084 0.000 0.972 287 N CB 0.460 39.049 38.487 0.170 0.000 1.210 287 N HN 0.653 nan 8.380 nan 0.000 0.547 288 G N -0.525 108.310 108.800 0.059 0.000 2.442 288 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 288 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 288 G C 0.352 175.277 174.900 0.042 0.000 1.141 288 G CA 1.109 46.233 45.100 0.039 0.000 0.763 288 G HN 0.745 nan 8.290 nan 0.000 0.554 289 D N -0.672 119.766 120.400 0.064 0.000 2.430 289 D HA 0.397 5.037 4.640 0.000 0.000 0.285 289 D C 1.574 177.911 176.300 0.062 0.000 1.210 289 D CA -0.043 53.993 54.000 0.059 0.000 1.080 289 D CB -0.355 40.487 40.800 0.069 0.000 1.134 289 D HN -0.042 nan 8.370 nan 0.000 0.562 290 G N -1.572 107.264 108.800 0.060 0.000 3.279 290 G HA2 0.230 4.190 3.960 0.000 0.000 0.230 290 G HA3 0.230 4.190 3.960 0.000 0.000 0.230 290 G C 0.266 175.221 174.900 0.092 0.000 1.230 290 G CA 0.468 45.605 45.100 0.060 0.000 0.891 290 G HN 0.672 nan 8.290 nan 0.000 0.518 291 T N -3.016 111.620 114.554 0.138 0.000 2.940 291 T HA 0.580 4.930 4.350 0.000 0.000 0.288 291 T C -0.616 174.229 174.700 0.242 0.000 1.033 291 T CA -0.887 61.350 62.100 0.229 0.000 1.033 291 T CB 2.172 71.245 68.868 0.342 0.000 1.079 291 T HN -0.067 nan 8.240 nan 0.000 0.496 292 c N 2.606 121.380 118.600 0.290 0.000 2.441 292 c HA 0.601 5.172 4.570 0.000 0.000 0.318 292 c C 0.288 174.497 174.090 0.198 0.000 1.222 292 c CA -1.007 55.455 56.329 0.223 0.000 1.474 292 c CB 0.484 43.107 42.510 0.189 0.000 2.125 292 c HN 0.903 nan 8.230 nan 0.000 0.479 293 L N 2.135 123.411 121.223 0.087 0.000 2.417 293 L HA 0.236 4.576 4.340 0.000 0.000 0.268 293 L C 0.137 177.129 176.870 0.203 0.000 1.158 293 L CA -0.091 54.710 54.840 -0.064 0.000 0.819 293 L CB 0.415 42.397 42.059 -0.129 0.000 1.112 293 L HN 0.679 nan 8.230 nan 0.000 0.458 294 W N 1.813 123.127 121.300 0.023 0.000 2.137 294 W HA 0.218 4.878 4.660 0.000 0.000 0.344 294 W C 1.183 177.741 176.519 0.066 0.000 1.286 294 W CA -0.488 56.908 57.345 0.086 0.000 1.240 294 W CB 0.889 30.400 29.460 0.084 0.000 1.141 294 W HN 0.553 nan 8.180 nan 0.000 0.579 295 G N 3.933 112.643 108.800 -0.150 0.000 2.920 295 G HA2 0.081 4.042 3.960 0.000 0.000 0.208 295 G HA3 0.081 4.042 3.960 0.000 0.000 0.208 295 G C 0.063 174.725 174.900 -0.398 0.000 1.159 295 G CA -0.108 44.865 45.100 -0.210 0.000 0.784 295 G HN 0.333 nan 8.290 nan 0.000 0.535 296 I N 0.269 120.325 120.570 -0.857 0.000 2.493 296 I HA 0.404 4.574 4.170 0.000 0.000 0.298 296 I C -0.823 175.085 176.117 -0.349 0.000 0.998 296 I CA -0.780 60.051 61.300 -0.781 0.000 1.137 296 I CB 2.194 39.481 38.000 -1.188 0.000 1.310 296 I HN -0.082 nan 8.210 nan 0.000 0.445 297 Q N 5.994 125.627 119.800 -0.278 0.000 2.421 297 Q HA 0.499 4.839 4.340 0.000 0.000 0.280 297 Q C -2.642 173.488 176.000 0.216 0.000 1.085 297 Q CA -1.911 53.908 55.803 0.028 0.000 0.807 297 Q CB 2.498 31.084 28.738 -0.252 0.000 1.405 297 Q HN 0.249 nan 8.270 nan 0.000 0.419 298 P HA 0.278 nan 4.420 nan 0.000 0.278 298 P C -0.647 176.852 177.300 0.332 0.000 1.238 298 P CA -0.098 63.210 63.100 0.347 0.000 0.794 298 P CB 1.352 33.217 31.700 0.274 0.000 0.955 299 S N 0.663 116.543 115.700 0.300 0.000 2.578 299 S HA 0.213 4.683 4.470 0.000 0.000 0.272 299 S C 0.220 174.933 174.600 0.188 0.000 1.145 299 S CA -0.579 57.761 58.200 0.234 0.000 0.835 299 S CB 0.743 64.094 63.200 0.251 0.000 1.104 299 S HN 0.257 nan 8.310 nan 0.000 0.458 300 D N 1.316 121.794 120.400 0.130 0.000 2.264 300 D HA 0.071 4.711 4.640 0.000 0.000 0.208 300 D C -0.134 176.235 176.300 0.115 0.000 0.966 300 D CA 1.131 55.199 54.000 0.114 0.000 0.864 300 D CB 0.024 40.869 40.800 0.076 0.000 0.933 300 D HN 0.515 nan 8.370 nan 0.000 0.499 301 D N 0.159 120.620 120.400 0.101 0.000 2.198 301 D HA 0.209 4.849 4.640 0.000 0.000 0.247 301 D C -0.184 176.186 176.300 0.117 0.000 1.010 301 D CA -0.074 53.977 54.000 0.085 0.000 0.880 301 D CB 1.838 42.652 40.800 0.023 0.000 1.209 301 D HN -0.223 nan 8.370 nan 0.000 0.451 302 T N 1.954 116.582 114.554 0.122 0.000 2.749 302 T HA 0.531 4.881 4.350 0.000 0.000 0.287 302 T C 0.264 174.950 174.700 -0.023 0.000 0.970 302 T CA -0.375 61.764 62.100 0.065 0.000 0.980 302 T CB 0.444 69.454 68.868 0.236 0.000 0.924 302 T HN 0.194 nan 8.240 nan 0.000 0.456 303 I N 3.806 124.304 120.570 -0.119 0.000 2.571 303 I HA 0.344 4.514 4.170 0.000 0.000 0.289 303 I C -0.811 175.202 176.117 -0.174 0.000 1.115 303 I CA -0.834 60.423 61.300 -0.072 0.000 1.045 303 I CB 2.146 40.157 38.000 0.018 0.000 1.238 303 I HN 0.354 nan 8.210 nan 0.000 0.424 304 L N 5.921 127.024 121.223 -0.199 0.000 2.264 304 L HA 0.561 4.901 4.340 0.000 0.000 0.287 304 L C 0.791 177.637 176.870 -0.039 0.000 1.039 304 L CA -0.217 54.456 54.840 -0.278 0.000 0.829 304 L CB 1.028 42.669 42.059 -0.697 0.000 1.211 304 L HN 0.753 nan 8.230 nan 0.000 0.427 305 G N 1.076 109.888 108.800 0.020 0.000 2.641 305 G HA2 0.114 4.074 3.960 0.000 0.000 0.239 305 G HA3 0.114 4.074 3.960 0.000 0.000 0.239 305 G C 0.333 175.284 174.900 0.086 0.000 1.402 305 G CA -0.225 44.916 45.100 0.069 0.000 1.046 305 G HN 0.518 nan 8.290 nan 0.000 0.565 306 D N 0.496 120.935 120.400 0.064 0.000 2.182 306 D HA -0.149 4.492 4.640 0.000 0.000 0.201 306 D C 2.273 178.593 176.300 0.034 0.000 0.986 306 D CA 1.416 55.447 54.000 0.051 0.000 0.847 306 D CB -0.073 40.820 40.800 0.154 0.000 0.942 306 D HN 0.466 nan 8.370 nan 0.000 0.467 307 N N 0.381 119.094 118.700 0.022 0.000 2.396 307 N HA -0.165 4.575 4.740 0.000 0.000 0.180 307 N C 1.642 177.168 175.510 0.028 0.000 1.028 307 N CA 0.456 53.490 53.050 -0.026 0.000 0.893 307 N CB -0.812 37.578 38.487 -0.162 0.000 0.967 307 N HN 0.283 nan 8.380 nan 0.000 0.440 308 F N 1.128 121.020 119.950 -0.097 0.000 2.220 308 F HA 0.284 4.811 4.527 0.000 0.000 0.290 308 F C 2.011 177.794 175.800 -0.028 0.000 1.080 308 F CA 0.389 58.328 58.000 -0.102 0.000 1.318 308 F CB -0.168 38.658 39.000 -0.290 0.000 1.063 308 F HN -0.081 nan 8.300 nan 0.000 0.498 309 L N 0.375 121.573 121.223 -0.043 0.000 2.191 309 L HA -0.136 4.204 4.340 0.000 0.000 0.212 309 L C 2.420 179.109 176.870 -0.301 0.000 1.103 309 L CA 0.964 55.705 54.840 -0.165 0.000 0.769 309 L CB -0.641 41.415 42.059 -0.005 0.000 0.908 309 L HN 0.087 nan 8.230 nan 0.000 0.438 310 R N -0.772 119.544 120.500 -0.306 0.000 2.249 310 R HA -0.121 4.219 4.340 0.000 0.000 0.230 310 R C 1.201 177.126 176.300 -0.625 0.000 1.121 310 R CA 0.768 56.595 56.100 -0.455 0.000 0.997 310 R CB -0.150 29.872 30.300 -0.463 0.000 0.867 310 R HN 0.526 nan 8.270 nan 0.000 0.465 311 H N -1.922 117.020 119.070 -0.214 0.000 2.672 311 H HA 0.362 4.918 4.556 0.000 0.000 0.277 311 H C -0.099 175.069 175.328 -0.266 0.000 1.074 311 H CA 0.113 56.040 56.048 -0.203 0.000 1.173 311 H CB 0.819 30.480 29.762 -0.168 0.000 1.558 311 H HN 0.087 nan 8.280 nan 0.000 0.539 312 A N 0.534 123.196 122.820 -0.265 0.000 2.413 312 A HA 0.463 4.783 4.320 0.000 0.000 0.307 312 A C -1.814 175.733 177.584 -0.061 0.000 1.087 312 A CA -0.653 51.273 52.037 -0.184 0.000 0.750 312 A CB 1.811 20.623 19.000 -0.313 0.000 1.296 312 A HN 0.206 nan 8.150 nan 0.000 0.423 313 Y N 1.230 121.489 120.300 -0.069 0.000 2.328 313 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 313 Y C -1.180 174.650 175.900 -0.116 0.000 1.008 313 Y CA -0.586 57.508 58.100 -0.009 0.000 1.129 313 Y CB 1.198 39.711 38.460 0.088 0.000 1.185 313 Y HN 0.511 nan 8.280 nan 0.000 0.476 314 L N 6.972 128.018 121.223 -0.296 0.000 2.381 314 L HA 0.397 4.737 4.340 0.000 0.000 0.274 314 L C -1.308 175.457 176.870 -0.175 0.000 0.988 314 L CA -0.741 53.947 54.840 -0.254 0.000 0.824 314 L CB 1.704 43.548 42.059 -0.359 0.000 1.263 314 L HN 0.536 nan 8.230 nan 0.000 0.410 315 L N 4.073 125.211 121.223 -0.141 0.000 2.272 315 L HA 0.478 4.818 4.340 0.000 0.000 0.284 315 L C -1.096 175.668 176.870 -0.177 0.000 1.045 315 L CA -0.073 54.724 54.840 -0.072 0.000 0.842 315 L CB -0.111 41.933 42.059 -0.024 0.000 1.224 315 L HN 0.319 nan 8.230 nan 0.000 0.430 316 Y N 3.667 123.784 120.300 -0.306 0.000 2.359 316 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 316 Y C 0.781 176.392 175.900 -0.481 0.000 1.058 316 Y CA -0.079 57.758 58.100 -0.438 0.000 1.244 316 Y CB 0.478 38.522 38.460 -0.692 0.000 1.187 316 Y HN 0.574 nan 8.280 nan 0.000 0.510 317 N N 3.991 122.583 118.700 -0.179 0.000 2.626 317 N HA 0.156 4.896 4.740 0.000 0.000 0.242 317 N C -0.272 175.180 175.510 -0.096 0.000 1.005 317 N CA -0.249 52.715 53.050 -0.143 0.000 0.905 317 N CB 0.854 39.294 38.487 -0.078 0.000 1.128 317 N HN 0.587 nan 8.380 nan 0.000 0.512 318 L N 2.032 123.172 121.223 -0.139 0.000 2.478 318 L HA 0.092 4.432 4.340 0.000 0.000 0.223 318 L C 1.520 178.468 176.870 0.132 0.000 1.140 318 L CA 0.820 55.632 54.840 -0.047 0.000 0.842 318 L CB -0.062 41.884 42.059 -0.189 0.000 0.953 318 L HN 0.409 nan 8.230 nan 0.000 0.452 319 D N -0.308 120.127 120.400 0.058 0.000 2.162 319 D HA 0.030 4.670 4.640 0.000 0.000 0.205 319 D C 2.143 178.478 176.300 0.059 0.000 0.964 319 D CA 1.341 55.379 54.000 0.064 0.000 0.847 319 D CB 0.173 40.994 40.800 0.036 0.000 0.988 319 D HN 0.268 nan 8.370 nan 0.000 0.480 320 A N 0.333 123.177 122.820 0.040 0.000 2.178 320 A HA -0.002 4.318 4.320 0.000 0.000 0.211 320 A C 0.345 177.957 177.584 0.047 0.000 1.157 320 A CA 0.075 52.130 52.037 0.030 0.000 0.780 320 A CB -0.121 18.883 19.000 0.007 0.000 0.828 320 A HN 0.128 nan 8.150 nan 0.000 0.476 321 N N 0.676 119.431 118.700 0.092 0.000 2.738 321 N HA -0.125 4.615 4.740 0.000 0.000 0.249 321 N C -0.110 175.443 175.510 0.071 0.000 1.047 321 N CA 1.490 54.627 53.050 0.145 0.000 0.707 321 N CB -1.970 36.584 38.487 0.112 0.000 0.937 321 N HN 0.830 nan 8.380 nan 0.000 0.545 322 T N -2.482 112.084 114.554 0.020 0.000 2.900 322 T HA 0.804 5.154 4.350 0.000 0.000 0.295 322 T C 0.040 174.684 174.700 -0.094 0.000 1.044 322 T CA -0.839 61.243 62.100 -0.031 0.000 0.995 322 T CB 2.408 71.252 68.868 -0.040 0.000 1.072 322 T HN 0.153 nan 8.240 nan 0.000 0.473 323 I N 2.129 122.608 120.570 -0.151 0.000 2.410 323 I HA 0.390 4.560 4.170 0.000 0.000 0.286 323 I C -0.130 175.827 176.117 -0.267 0.000 1.009 323 I CA -0.787 60.339 61.300 -0.290 0.000 1.111 323 I CB 2.070 39.808 38.000 -0.437 0.000 1.262 323 I HN 0.625 nan 8.210 nan 0.000 0.443 324 S N 7.513 123.063 115.700 -0.249 0.000 2.442 324 S HA 0.737 5.207 4.470 0.000 0.000 0.297 324 S C -0.311 174.147 174.600 -0.238 0.000 1.131 324 S CA -0.542 57.536 58.200 -0.204 0.000 1.092 324 S CB 1.093 64.201 63.200 -0.154 0.000 0.998 324 S HN 0.566 nan 8.310 nan 0.000 0.478 325 I N -0.262 120.173 120.570 -0.225 0.000 2.894 325 I HA 1.016 5.186 4.170 0.000 0.000 0.302 325 I C -0.891 175.124 176.117 -0.171 0.000 1.188 325 I CA -1.153 60.022 61.300 -0.209 0.000 1.014 325 I CB 2.001 39.863 38.000 -0.230 0.000 1.242 325 I HN 0.639 nan 8.210 nan 0.000 0.430 326 A N 3.111 125.847 122.820 -0.140 0.000 2.606 326 A HA 0.613 4.933 4.320 0.000 0.000 0.293 326 A C -1.154 176.444 177.584 0.022 0.000 1.082 326 A CA -0.638 51.351 52.037 -0.079 0.000 0.685 326 A CB 1.680 20.553 19.000 -0.213 0.000 1.284 326 A HN 0.788 nan 8.150 nan 0.000 0.408 327 Q N 0.608 120.444 119.800 0.061 0.000 2.286 327 Q HA 0.317 4.657 4.340 0.000 0.000 0.290 327 Q C -0.064 175.973 176.000 0.062 0.000 1.049 327 Q CA 0.562 56.397 55.803 0.053 0.000 0.923 327 Q CB 0.644 29.417 28.738 0.057 0.000 1.183 327 Q HN 1.094 nan 8.270 nan 0.000 0.383 328 V N 4.752 124.664 119.914 -0.003 0.000 2.963 328 V HA 0.134 4.254 4.120 0.000 0.000 0.306 328 V C -0.280 175.722 176.094 -0.153 0.000 1.077 328 V CA 0.219 62.505 62.300 -0.025 0.000 1.124 328 V CB 0.970 32.699 31.823 -0.155 0.000 0.987 328 V HN 0.852 nan 8.190 nan 0.000 0.487 329 K N 5.202 125.546 120.400 -0.093 0.000 2.502 329 K HA 0.340 4.660 4.320 0.000 0.000 0.254 329 K C -1.805 174.785 176.600 -0.018 0.000 0.947 329 K CA -0.638 55.575 56.287 -0.122 0.000 0.834 329 K CB 1.024 33.476 32.500 -0.079 0.000 1.112 329 K HN 0.663 nan 8.250 nan 0.000 0.427 330 Y N 2.189 122.586 120.300 0.161 0.000 2.486 330 Y HA 0.242 4.792 4.550 0.000 0.000 0.348 330 Y C 0.731 176.713 175.900 0.137 0.000 1.000 330 Y CA -0.026 58.199 58.100 0.209 0.000 1.253 330 Y CB 1.244 39.782 38.460 0.130 0.000 1.140 330 Y HN 0.471 nan 8.280 nan 0.000 0.526 331 T N 0.250 114.980 114.554 0.292 0.000 2.942 331 T HA 0.218 4.568 4.350 0.000 0.000 0.327 331 T C 0.689 175.440 174.700 0.084 0.000 1.360 331 T CA -0.205 61.974 62.100 0.130 0.000 1.055 331 T CB 0.903 69.791 68.868 0.034 0.000 1.261 331 T HN 0.613 nan 8.240 nan 0.000 0.485 332 T N 0.158 114.749 114.554 0.061 0.000 3.113 332 T HA 0.164 4.514 4.350 0.000 0.000 0.256 332 T C 0.328 175.021 174.700 -0.012 0.000 1.131 332 T CA 0.076 62.196 62.100 0.033 0.000 1.074 332 T CB -0.324 68.566 68.868 0.038 0.000 0.944 332 T HN 0.530 nan 8.240 nan 0.000 0.516 333 D N 2.331 122.713 120.400 -0.030 0.000 2.455 333 D HA 0.341 4.981 4.640 0.000 0.000 0.241 333 D C -0.400 175.845 176.300 -0.091 0.000 1.138 333 D CA 0.508 54.474 54.000 -0.057 0.000 0.877 333 D CB 1.047 41.805 40.800 -0.069 0.000 1.187 333 D HN 0.271 nan 8.370 nan 0.000 0.451 334 S N 0.772 116.422 115.700 -0.083 0.000 2.672 334 S HA 0.424 4.894 4.470 0.000 0.000 0.291 334 S C -1.101 173.447 174.600 -0.087 0.000 1.145 334 S CA -0.716 57.427 58.200 -0.095 0.000 1.013 334 S CB 0.812 63.974 63.200 -0.064 0.000 1.017 334 S HN 0.235 nan 8.310 nan 0.000 0.487 335 S N 5.944 121.578 115.700 -0.111 0.000 2.653 335 S HA 0.557 5.027 4.470 0.000 0.000 0.272 335 S C -0.791 173.761 174.600 -0.079 0.000 1.221 335 S CA -0.603 57.542 58.200 -0.091 0.000 1.149 335 S CB -0.126 63.010 63.200 -0.108 0.000 1.029 335 S HN 0.696 nan 8.310 nan 0.000 0.481 336 I N 4.444 124.988 120.570 -0.044 0.000 2.359 336 I HA 0.415 4.585 4.170 0.000 0.000 0.294 336 I C 0.262 176.375 176.117 -0.006 0.000 0.987 336 I CA -0.354 60.935 61.300 -0.019 0.000 1.225 336 I CB 1.900 39.899 38.000 -0.001 0.000 1.366 336 I HN 0.686 nan 8.210 nan 0.000 0.466 337 S N 4.956 120.659 115.700 0.006 0.000 2.536 337 S HA 0.823 5.293 4.470 0.000 0.000 0.298 337 S C -0.297 174.320 174.600 0.028 0.000 1.083 337 S CA -0.892 57.316 58.200 0.013 0.000 0.995 337 S CB 1.938 65.142 63.200 0.007 0.000 1.058 337 S HN 0.698 nan 8.310 nan 0.000 0.488 338 A N 1.827 124.664 122.820 0.028 0.000 2.386 338 A HA 0.635 4.955 4.320 0.000 0.000 0.248 338 A C 0.666 178.270 177.584 0.034 0.000 1.082 338 A CA -0.150 51.909 52.037 0.036 0.000 0.789 338 A CB -0.124 18.895 19.000 0.032 0.000 1.025 338 A HN 1.851 nan 8.150 nan 0.000 0.490 339 V N 0.000 119.937 119.914 0.039 0.000 2.409 339 V HA 0.000 4.120 4.120 0.000 0.000 0.244 339 V CA 0.000 62.318 62.300 0.030 0.000 1.235 339 V CB 0.000 31.840 31.823 0.027 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556